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 3lqd_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNI KTAWEKIGSH GGEYGAEAVE RMFLGFPTTK TYFPHFDFTH DATA SEQUENCE GSEQIKAHGK KVSEALTKAV GHLDDLPGAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA NHHPSEFTPA VHASLDKFLA NVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.089 176.094 -0.008 0.000 1.182 1 V CA 0.000 62.289 62.300 -0.017 0.000 1.235 1 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 2 L N 3.701 124.923 121.223 -0.002 0.000 2.369 2 L HA 0.392 4.732 4.340 0.000 0.000 0.279 2 L C 1.052 177.919 176.870 -0.006 0.000 1.108 2 L CA 0.260 55.102 54.840 0.004 0.000 0.852 2 L CB 1.502 43.572 42.059 0.018 0.000 1.169 2 L HN 0.948 nan 8.230 nan 0.000 0.452 3 S N 4.610 120.305 115.700 -0.008 0.000 2.579 3 S HA 0.206 4.676 4.470 0.000 0.000 0.275 3 S C -1.633 172.957 174.600 -0.017 0.000 1.345 3 S CA -1.025 57.167 58.200 -0.013 0.000 1.031 3 S CB 1.262 64.454 63.200 -0.014 0.000 0.892 3 S HN 0.402 nan 8.310 nan 0.000 0.529 4 P HA -0.066 nan 4.420 nan 0.000 0.215 4 P C 1.652 178.938 177.300 -0.024 0.000 1.153 4 P CA 1.998 65.085 63.100 -0.021 0.000 0.853 4 P CB -0.313 31.376 31.700 -0.018 0.000 0.788 5 A N 0.002 122.809 122.820 -0.021 0.000 1.927 5 A HA -0.283 4.037 4.320 0.000 0.000 0.220 5 A C 2.040 179.608 177.584 -0.027 0.000 1.185 5 A CA 2.357 54.380 52.037 -0.023 0.000 0.639 5 A CB -1.495 17.493 19.000 -0.020 0.000 0.820 5 A HN 0.125 nan 8.150 nan 0.000 0.451 6 D N -0.375 120.010 120.400 -0.025 0.000 2.078 6 D HA -0.129 4.511 4.640 0.000 0.000 0.193 6 D C 1.942 178.212 176.300 -0.051 0.000 0.990 6 D CA 1.566 55.550 54.000 -0.027 0.000 0.827 6 D CB -0.391 40.403 40.800 -0.010 0.000 0.975 6 D HN 0.495 nan 8.370 nan 0.000 0.451 7 K N 0.083 120.451 120.400 -0.053 0.000 2.077 7 K HA -0.161 4.159 4.320 0.000 0.000 0.213 7 K C 2.202 178.752 176.600 -0.083 0.000 1.051 7 K CA 1.801 58.041 56.287 -0.078 0.000 0.929 7 K CB -0.343 32.123 32.500 -0.057 0.000 0.715 7 K HN 0.084 nan 8.250 nan 0.000 0.451 8 T N 1.216 115.737 114.554 -0.056 0.000 2.652 8 T HA -0.124 4.226 4.350 0.000 0.000 0.267 8 T C 1.572 176.244 174.700 -0.047 0.000 1.039 8 T CA 1.506 63.578 62.100 -0.047 0.000 1.153 8 T CB -0.349 68.499 68.868 -0.032 0.000 0.863 8 T HN 0.225 nan 8.240 nan 0.000 0.428 9 N N 1.188 119.862 118.700 -0.044 0.000 2.061 9 N HA -0.049 4.691 4.740 0.000 0.000 0.193 9 N C 1.930 177.413 175.510 -0.045 0.000 1.030 9 N CA 1.102 54.130 53.050 -0.036 0.000 0.856 9 N CB -0.569 37.898 38.487 -0.033 0.000 1.023 9 N HN 0.392 nan 8.380 nan 0.000 0.424 10 I N 1.493 122.003 120.570 -0.100 0.000 2.099 10 I HA -0.296 3.874 4.170 0.000 0.000 0.239 10 I C 2.259 178.300 176.117 -0.127 0.000 1.066 10 I CA 1.388 62.571 61.300 -0.195 0.000 1.324 10 I CB -0.224 37.509 38.000 -0.446 0.000 1.037 10 I HN 0.091 nan 8.210 nan 0.000 0.401 11 K N 0.262 120.586 120.400 -0.127 0.000 2.074 11 K HA -0.179 4.141 4.320 0.000 0.000 0.209 11 K C 2.057 178.672 176.600 0.024 0.000 1.048 11 K CA 2.191 58.440 56.287 -0.064 0.000 0.926 11 K CB -0.453 32.005 32.500 -0.071 0.000 0.713 11 K HN 0.436 nan 8.250 nan 0.000 0.444 12 T N 0.720 115.278 114.554 0.007 0.000 2.759 12 T HA -0.149 4.201 4.350 0.000 0.000 0.269 12 T C 2.024 176.745 174.700 0.035 0.000 1.042 12 T CA 1.318 63.428 62.100 0.017 0.000 1.140 12 T CB -0.247 68.624 68.868 0.004 0.000 0.864 12 T HN 0.294 nan 8.240 nan 0.000 0.455 13 A N 0.221 123.083 122.820 0.070 0.000 1.970 13 A HA 0.049 4.369 4.320 0.000 0.000 0.216 13 A C 2.148 179.767 177.584 0.057 0.000 1.170 13 A CA 0.504 52.585 52.037 0.073 0.000 0.645 13 A CB -0.769 18.317 19.000 0.143 0.000 0.816 13 A HN 0.651 nan 8.150 nan 0.000 0.447 14 W N 0.293 121.530 121.300 -0.105 0.000 2.494 14 W HA -0.017 4.643 4.660 -0.000 0.000 0.286 14 W C 1.870 178.337 176.519 -0.086 0.000 1.218 14 W CA 1.029 58.319 57.345 -0.091 0.000 1.313 14 W CB -0.071 29.326 29.460 -0.104 0.000 1.105 14 W HN 0.527 nan 8.180 nan 0.000 0.561 15 E N 0.337 120.603 120.200 0.111 0.000 2.114 15 E HA -0.270 4.080 4.350 0.000 0.000 0.199 15 E C 1.871 178.440 176.600 -0.053 0.000 1.008 15 E CA 1.407 57.819 56.400 0.020 0.000 0.810 15 E CB -0.005 29.704 29.700 0.016 0.000 0.739 15 E HN -0.139 nan 8.360 nan 0.000 0.456 16 K N 0.099 120.450 120.400 -0.081 0.000 2.361 16 K HA 0.101 4.421 4.320 0.000 0.000 0.196 16 K C 1.759 178.203 176.600 -0.260 0.000 1.039 16 K CA 0.195 56.407 56.287 -0.126 0.000 1.001 16 K CB -0.028 32.417 32.500 -0.091 0.000 0.795 16 K HN 0.160 nan 8.250 nan 0.000 0.495 17 I N 0.141 120.493 120.570 -0.364 0.000 2.099 17 I HA -0.251 3.919 4.170 0.000 0.000 0.239 17 I C 1.437 177.305 176.117 -0.415 0.000 1.066 17 I CA 1.519 62.558 61.300 -0.435 0.000 1.324 17 I CB -0.406 37.145 38.000 -0.747 0.000 1.037 17 I HN 0.371 nan 8.210 nan 0.000 0.401 18 G N 0.221 108.811 108.800 -0.350 0.000 2.528 18 G HA2 -0.363 3.597 3.960 0.000 0.000 0.262 18 G HA3 -0.363 3.597 3.960 0.000 0.000 0.262 18 G C 0.659 175.367 174.900 -0.320 0.000 1.200 18 G CA 0.402 45.295 45.100 -0.346 0.000 0.951 18 G HN 0.549 nan 8.290 nan 0.000 0.566 19 S N -0.409 115.099 115.700 -0.320 0.000 2.650 19 S HA 0.160 4.630 4.470 0.000 0.000 0.219 19 S C 1.201 175.725 174.600 -0.126 0.000 0.960 19 S CA 1.136 59.238 58.200 -0.162 0.000 0.925 19 S CB -0.470 62.687 63.200 -0.072 0.000 0.775 19 S HN 0.820 nan 8.310 nan 0.000 0.525 20 H N 0.497 119.436 119.070 -0.217 0.000 2.543 20 H HA 0.271 4.827 4.556 0.000 0.000 0.269 20 H C 2.145 177.069 175.328 -0.673 0.000 1.005 20 H CA -0.320 55.463 56.048 -0.441 0.000 1.146 20 H CB -0.185 29.326 29.762 -0.419 0.000 1.353 20 H HN 0.507 nan 8.280 nan 0.000 0.595 21 G N 1.389 110.006 108.800 -0.306 0.000 2.838 21 G HA2 -0.363 3.597 3.960 0.000 0.000 0.215 21 G HA3 -0.363 3.597 3.960 0.000 0.000 0.215 21 G C 1.997 176.768 174.900 -0.215 0.000 1.327 21 G CA 0.817 45.776 45.100 -0.234 0.000 0.802 21 G HN 0.494 nan 8.290 nan 0.000 0.658 22 G N 0.620 109.344 108.800 -0.126 0.000 2.485 22 G HA2 -0.129 3.831 3.960 0.000 0.000 0.221 22 G HA3 -0.129 3.831 3.960 0.000 0.000 0.221 22 G C 1.671 176.525 174.900 -0.076 0.000 1.115 22 G CA 1.661 46.721 45.100 -0.066 0.000 0.751 22 G HN 0.551 nan 8.290 nan 0.000 0.567 23 E N 0.092 120.184 120.200 -0.181 0.000 2.072 23 E HA -0.087 4.263 4.350 0.000 0.000 0.191 23 E C 2.155 178.761 176.600 0.011 0.000 0.985 23 E CA 0.978 57.298 56.400 -0.133 0.000 0.801 23 E CB -0.465 29.101 29.700 -0.224 0.000 0.750 23 E HN 0.515 nan 8.360 nan 0.000 0.452 24 Y N 0.836 121.070 120.300 -0.110 0.000 2.181 24 Y HA -0.010 4.539 4.550 -0.001 0.000 0.288 24 Y C 2.552 178.434 175.900 -0.030 0.000 1.146 24 Y CA 0.973 59.015 58.100 -0.096 0.000 1.164 24 Y CB -1.395 37.010 38.460 -0.092 0.000 0.982 24 Y HN 0.151 nan 8.280 nan 0.000 0.515 25 G N -0.474 108.406 108.800 0.134 0.000 2.422 25 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 25 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 25 G C 1.931 176.871 174.900 0.068 0.000 1.146 25 G CA 1.164 46.316 45.100 0.088 0.000 0.769 25 G HN 0.485 nan 8.290 nan 0.000 0.547 26 A N 0.731 123.594 122.820 0.072 0.000 1.840 26 A HA 0.028 4.348 4.320 0.000 0.000 0.214 26 A C 2.090 179.725 177.584 0.084 0.000 1.198 26 A CA 1.907 53.995 52.037 0.085 0.000 0.608 26 A CB -0.693 18.349 19.000 0.071 0.000 0.839 26 A HN 0.402 nan 8.150 nan 0.000 0.443 27 E N -0.209 120.050 120.200 0.099 0.000 2.108 27 E HA -0.277 4.073 4.350 0.000 0.000 0.203 27 E C 2.117 178.749 176.600 0.053 0.000 1.022 27 E CA 1.521 57.986 56.400 0.108 0.000 0.823 27 E CB -0.282 29.508 29.700 0.151 0.000 0.744 27 E HN 0.556 nan 8.360 nan 0.000 0.456 28 A N 0.298 123.139 122.820 0.034 0.000 1.845 28 A HA -0.167 4.153 4.320 0.000 0.000 0.215 28 A C 2.456 179.976 177.584 -0.107 0.000 1.195 28 A CA 1.592 53.614 52.037 -0.026 0.000 0.616 28 A CB -0.954 18.043 19.000 -0.004 0.000 0.832 28 A HN 0.246 nan 8.150 nan 0.000 0.443 29 V N 0.124 119.965 119.914 -0.123 0.000 2.380 29 V HA -0.324 3.796 4.120 0.000 0.000 0.251 29 V C 2.563 178.431 176.094 -0.376 0.000 1.063 29 V CA 2.653 64.753 62.300 -0.333 0.000 1.055 29 V CB -0.613 31.128 31.823 -0.136 0.000 0.657 29 V HN 0.799 nan 8.190 nan 0.000 0.455 30 E N -0.271 119.905 120.200 -0.040 0.000 2.047 30 E HA -0.211 4.139 4.350 0.000 0.000 0.191 30 E C 2.457 179.071 176.600 0.024 0.000 0.987 30 E CA 1.072 57.530 56.400 0.098 0.000 0.799 30 E CB -0.109 29.688 29.700 0.161 0.000 0.752 30 E HN 0.508 nan 8.360 nan 0.000 0.449 31 R N 0.029 120.516 120.500 -0.022 0.000 2.117 31 R HA -0.176 4.164 4.340 0.000 0.000 0.243 31 R C 2.460 178.740 176.300 -0.034 0.000 1.143 31 R CA 1.735 57.811 56.100 -0.040 0.000 0.968 31 R CB -0.376 29.887 30.300 -0.061 0.000 0.863 31 R HN 0.389 nan 8.270 nan 0.000 0.444 32 M N -0.285 119.265 119.600 -0.083 0.000 2.388 32 M HA -0.042 4.438 4.480 0.000 0.000 0.265 32 M C 1.062 177.383 176.300 0.034 0.000 1.088 32 M CA 1.379 56.690 55.300 0.019 0.000 1.134 32 M CB 0.182 32.672 32.600 -0.183 0.000 1.384 32 M HN -0.007 nan 8.290 nan 0.000 0.447 33 F N 0.754 120.679 119.950 -0.042 0.000 2.206 33 F HA -0.048 4.479 4.527 0.000 0.000 0.298 33 F C 2.031 177.751 175.800 -0.133 0.000 1.090 33 F CA 1.140 59.053 58.000 -0.144 0.000 1.323 33 F CB -0.733 38.108 39.000 -0.265 0.000 1.028 33 F HN 0.110 nan 8.300 nan 0.000 0.492 34 L N -1.343 119.924 121.223 0.074 0.000 2.202 34 L HA 0.081 4.421 4.340 0.000 0.000 0.205 34 L C 2.640 179.448 176.870 -0.104 0.000 1.083 34 L CA 1.019 55.849 54.840 -0.016 0.000 0.790 34 L CB -1.098 40.952 42.059 -0.015 0.000 0.942 34 L HN 0.171 nan 8.230 nan 0.000 0.452 35 G N -0.089 108.602 108.800 -0.183 0.000 2.422 35 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 35 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 35 G C 0.332 174.743 174.900 -0.815 0.000 1.140 35 G CA 0.331 45.118 45.100 -0.521 0.000 0.775 35 G HN 0.247 nan 8.290 nan 0.000 0.545 36 F N -0.115 119.847 119.950 0.020 0.000 2.769 36 F HA 0.375 4.905 4.527 0.005 0.000 0.358 36 F C -1.946 173.883 175.800 0.047 0.000 1.285 36 F CA -2.147 55.872 58.000 0.033 0.000 1.199 36 F CB 2.185 41.204 39.000 0.032 0.000 1.558 36 F HN -0.114 nan 8.300 nan 0.000 0.583 37 P HA -0.180 nan 4.420 nan 0.000 0.220 37 P C 1.722 179.091 177.300 0.115 0.000 1.144 37 P CA 1.712 64.858 63.100 0.077 0.000 0.800 37 P CB -0.049 31.667 31.700 0.027 0.000 0.772 38 T N -4.073 110.579 114.554 0.164 0.000 2.915 38 T HA -0.139 4.211 4.350 0.000 0.000 0.269 38 T C 1.711 176.560 174.700 0.248 0.000 1.071 38 T CA 1.751 63.953 62.100 0.170 0.000 1.132 38 T CB -1.773 67.193 68.868 0.164 0.000 0.878 38 T HN 0.225 nan 8.240 nan 0.000 0.479 39 T N -0.305 114.419 114.554 0.285 0.000 3.098 39 T HA 0.090 4.440 4.350 0.000 0.000 0.266 39 T C 1.618 176.629 174.700 0.518 0.000 1.145 39 T CA 0.526 62.851 62.100 0.375 0.000 1.092 39 T CB -0.468 68.528 68.868 0.212 0.000 0.908 39 T HN 0.478 nan 8.240 nan 0.000 0.526 40 K N 1.305 121.891 120.400 0.310 0.000 2.167 40 K HA 0.010 4.330 4.320 0.000 0.000 0.203 40 K C 2.646 179.394 176.600 0.246 0.000 1.052 40 K CA 1.343 57.683 56.287 0.088 0.000 0.956 40 K CB -0.416 31.835 32.500 -0.415 0.000 0.735 40 K HN 0.596 nan 8.250 nan 0.000 0.451 41 T N -1.231 113.441 114.554 0.196 0.000 2.869 41 T HA -0.215 4.135 4.350 0.000 0.000 0.270 41 T C 1.558 176.278 174.700 0.032 0.000 1.082 41 T CA 1.104 63.262 62.100 0.098 0.000 1.123 41 T CB -0.462 68.410 68.868 0.007 0.000 0.856 41 T HN 0.192 nan 8.240 nan 0.000 0.499 42 Y N 0.412 120.809 120.300 0.162 0.000 2.561 42 Y HA 0.332 4.881 4.550 -0.001 0.000 0.291 42 Y C 0.436 176.184 175.900 -0.254 0.000 1.141 42 Y CA -0.082 58.014 58.100 -0.006 0.000 1.303 42 Y CB 0.037 38.497 38.460 -0.000 0.000 1.015 42 Y HN 0.268 nan 8.280 nan 0.000 0.547 43 F N 0.874 120.901 119.950 0.129 0.000 2.550 43 F HA 0.322 4.849 4.527 0.001 0.000 0.348 43 F C -1.965 173.817 175.800 -0.030 0.000 1.219 43 F CA -2.080 55.847 58.000 -0.122 0.000 1.203 43 F CB 1.061 39.915 39.000 -0.244 0.000 1.436 43 F HN -0.141 nan 8.300 nan 0.000 0.541 44 P HA -0.089 nan 4.420 nan 0.000 0.245 44 P C 0.694 178.052 177.300 0.097 0.000 1.206 44 P CA 1.187 64.376 63.100 0.148 0.000 0.781 44 P CB -0.004 31.790 31.700 0.158 0.000 0.994 45 H N -3.841 115.287 119.070 0.098 0.000 2.893 45 H HA 0.300 4.857 4.556 0.002 0.000 0.270 45 H C -0.249 175.128 175.328 0.083 0.000 1.095 45 H CA -0.651 55.442 56.048 0.076 0.000 1.186 45 H CB -0.366 29.462 29.762 0.111 0.000 1.562 45 H HN -0.052 nan 8.280 nan 0.000 0.536 46 F N 2.424 122.002 119.950 -0.620 0.000 2.397 46 F HA 0.273 4.798 4.527 -0.003 0.000 0.331 46 F C 0.487 175.748 175.800 -0.898 0.000 1.090 46 F CA -1.031 56.577 58.000 -0.654 0.000 1.065 46 F CB 1.464 40.052 39.000 -0.686 0.000 1.184 46 F HN 0.006 nan 8.300 nan 0.000 0.499 47 D N 1.223 121.312 120.400 -0.519 0.000 2.302 47 D HA 0.193 4.833 4.640 0.000 0.000 0.248 47 D C -0.067 176.001 176.300 -0.387 0.000 1.094 47 D CA 0.273 54.006 54.000 -0.444 0.000 0.897 47 D CB 0.516 41.174 40.800 -0.237 0.000 1.200 47 D HN 0.235 nan 8.370 nan 0.000 0.429 48 F N 0.032 119.938 119.950 -0.073 0.000 2.752 48 F HA 0.118 4.644 4.527 -0.003 0.000 0.310 48 F C 1.072 176.848 175.800 -0.040 0.000 1.097 48 F CA -0.154 57.778 58.000 -0.113 0.000 1.238 48 F CB -0.704 38.181 39.000 -0.192 0.000 1.061 48 F HN 0.206 nan 8.300 nan 0.000 0.591 49 T N -1.479 113.162 114.554 0.146 0.000 2.908 49 T HA -0.148 4.202 4.350 0.000 0.000 0.325 49 T C 1.176 175.947 174.700 0.117 0.000 1.092 49 T CA 0.275 62.443 62.100 0.114 0.000 1.125 49 T CB 0.577 69.484 68.868 0.065 0.000 1.016 49 T HN 0.327 nan 8.240 nan 0.000 0.550 50 H N 2.127 121.236 119.070 0.064 0.000 2.400 50 H HA -0.129 4.426 4.556 -0.001 0.000 0.295 50 H C 1.980 177.342 175.328 0.057 0.000 1.118 50 H CA 2.428 58.513 56.048 0.062 0.000 1.256 50 H CB -0.821 28.967 29.762 0.043 0.000 1.365 50 H HN 0.777 nan 8.280 nan 0.000 0.502 51 G N -0.745 107.963 108.800 -0.154 0.000 2.808 51 G HA2 -0.197 3.763 3.960 0.000 0.000 0.211 51 G HA3 -0.197 3.763 3.960 0.000 0.000 0.211 51 G C 0.358 175.169 174.900 -0.149 0.000 1.364 51 G CA 1.017 46.007 45.100 -0.184 0.000 0.824 51 G HN 0.513 nan 8.290 nan 0.000 0.630 52 S N 0.287 115.941 115.700 -0.078 0.000 3.578 52 S HA -0.146 4.324 4.470 0.000 0.000 0.449 52 S C 1.178 175.740 174.600 -0.063 0.000 0.853 52 S CA 0.893 59.056 58.200 -0.061 0.000 1.348 52 S CB -1.144 62.054 63.200 -0.003 0.000 0.907 52 S HN 0.698 nan 8.310 nan 0.000 0.627 53 E N 1.156 121.312 120.200 -0.073 0.000 2.097 53 E HA -0.294 4.056 4.350 0.000 0.000 0.196 53 E C 2.031 178.592 176.600 -0.066 0.000 1.000 53 E CA 1.535 57.898 56.400 -0.061 0.000 0.804 53 E CB -0.073 29.590 29.700 -0.061 0.000 0.740 53 E HN 0.788 nan 8.360 nan 0.000 0.454 54 Q N 0.568 120.281 119.800 -0.145 0.000 2.096 54 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 54 Q C 2.256 178.188 176.000 -0.112 0.000 0.982 54 Q CA 1.281 56.910 55.803 -0.291 0.000 0.850 54 Q CB -0.053 28.314 28.738 -0.618 0.000 0.901 54 Q HN 0.358 nan 8.270 nan 0.000 0.422 55 I N 0.409 121.009 120.570 0.050 0.000 2.163 55 I HA -0.334 3.836 4.170 0.000 0.000 0.243 55 I C 2.060 178.311 176.117 0.223 0.000 1.085 55 I CA 1.529 62.992 61.300 0.272 0.000 1.347 55 I CB -0.247 37.905 38.000 0.254 0.000 1.044 55 I HN 0.204 nan 8.210 nan 0.000 0.408 56 K N 0.749 121.210 120.400 0.102 0.000 2.148 56 K HA -0.067 4.253 4.320 0.000 0.000 0.204 56 K C 2.125 178.777 176.600 0.086 0.000 1.050 56 K CA 1.287 57.616 56.287 0.070 0.000 0.942 56 K CB -0.185 32.324 32.500 0.014 0.000 0.724 56 K HN 0.303 nan 8.250 nan 0.000 0.446 57 A N 0.417 123.297 122.820 0.099 0.000 1.970 57 A HA -0.149 4.171 4.320 0.000 0.000 0.216 57 A C 1.867 179.565 177.584 0.191 0.000 1.170 57 A CA 1.369 53.469 52.037 0.105 0.000 0.645 57 A CB -0.455 18.586 19.000 0.068 0.000 0.816 57 A HN 0.323 nan 8.150 nan 0.000 0.447 58 H N -0.738 118.445 119.070 0.188 0.000 2.415 58 H HA 0.140 4.696 4.556 0.000 0.000 0.297 58 H C 2.134 177.585 175.328 0.205 0.000 1.048 58 H CA 1.370 57.590 56.048 0.287 0.000 1.365 58 H CB -0.337 29.749 29.762 0.540 0.000 1.421 58 H HN 0.322 nan 8.280 nan 0.000 0.533 59 G N 0.442 109.343 108.800 0.169 0.000 2.440 59 G HA2 -0.333 3.627 3.960 0.000 0.000 0.218 59 G HA3 -0.333 3.627 3.960 0.000 0.000 0.218 59 G C 1.739 176.659 174.900 0.032 0.000 1.154 59 G CA 1.067 46.212 45.100 0.074 0.000 0.767 59 G HN 0.345 nan 8.290 nan 0.000 0.552 60 K N 0.668 121.093 120.400 0.041 0.000 2.026 60 K HA 0.010 4.330 4.320 0.000 0.000 0.208 60 K C 2.444 179.065 176.600 0.035 0.000 1.048 60 K CA 1.397 57.701 56.287 0.029 0.000 0.929 60 K CB -0.246 32.273 32.500 0.031 0.000 0.713 60 K HN 0.255 nan 8.250 nan 0.000 0.439 61 K N -0.258 120.160 120.400 0.030 0.000 2.009 61 K HA -0.132 4.188 4.320 0.000 0.000 0.210 61 K C 1.991 178.593 176.600 0.003 0.000 1.049 61 K CA 1.741 58.042 56.287 0.024 0.000 0.929 61 K CB -0.365 32.150 32.500 0.026 0.000 0.714 61 K HN -0.041 nan 8.250 nan 0.000 0.440 62 V N 0.887 120.752 119.914 -0.083 0.000 2.287 62 V HA -0.293 3.827 4.120 0.000 0.000 0.248 62 V C 2.332 178.474 176.094 0.079 0.000 1.053 62 V CA 1.867 64.147 62.300 -0.034 0.000 1.027 62 V CB -0.454 31.311 31.823 -0.098 0.000 0.646 62 V HN 0.337 nan 8.190 nan 0.000 0.447 63 S N -0.700 115.056 115.700 0.094 0.000 2.365 63 S HA -0.283 4.187 4.470 0.000 0.000 0.225 63 S C 1.957 176.691 174.600 0.223 0.000 1.039 63 S CA 2.192 60.495 58.200 0.172 0.000 1.033 63 S CB -0.255 63.005 63.200 0.100 0.000 0.887 63 S HN 0.741 nan 8.310 nan 0.000 0.447 64 E N 0.608 120.899 120.200 0.152 0.000 2.152 64 E HA 0.047 4.397 4.350 0.000 0.000 0.192 64 E C 2.278 178.971 176.600 0.155 0.000 0.983 64 E CA 0.716 57.211 56.400 0.157 0.000 0.818 64 E CB -0.241 29.524 29.700 0.108 0.000 0.758 64 E HN 0.506 nan 8.360 nan 0.000 0.467 65 A N 1.451 124.350 122.820 0.132 0.000 1.873 65 A HA -0.238 4.082 4.320 0.000 0.000 0.218 65 A C 2.156 179.821 177.584 0.136 0.000 1.193 65 A CA 1.294 53.403 52.037 0.121 0.000 0.629 65 A CB -0.831 18.235 19.000 0.110 0.000 0.826 65 A HN 0.166 nan 8.150 nan 0.000 0.447 66 L N -0.967 120.369 121.223 0.189 0.000 1.956 66 L HA -0.238 4.102 4.340 0.000 0.000 0.216 66 L C 2.865 179.848 176.870 0.188 0.000 1.073 66 L CA 2.239 57.224 54.840 0.242 0.000 0.762 66 L CB -1.384 40.973 42.059 0.496 0.000 0.889 66 L HN 0.409 nan 8.230 nan 0.000 0.433 67 T N -0.602 114.150 114.554 0.329 0.000 2.649 67 T HA -0.329 4.021 4.350 0.000 0.000 0.268 67 T C 1.860 176.617 174.700 0.095 0.000 1.036 67 T CA 2.089 64.348 62.100 0.265 0.000 1.157 67 T CB -0.251 68.832 68.868 0.359 0.000 0.861 67 T HN 0.241 nan 8.240 nan 0.000 0.445 68 K N 1.010 121.486 120.400 0.126 0.000 2.032 68 K HA -0.084 4.236 4.320 0.000 0.000 0.209 68 K C 2.428 179.113 176.600 0.140 0.000 1.048 68 K CA 1.436 57.802 56.287 0.131 0.000 0.927 68 K CB -0.402 32.167 32.500 0.115 0.000 0.712 68 K HN 0.303 nan 8.250 nan 0.000 0.441 69 A N 0.279 123.164 122.820 0.108 0.000 2.070 69 A HA -0.074 4.246 4.320 0.000 0.000 0.220 69 A C 2.136 179.793 177.584 0.121 0.000 1.159 69 A CA 1.434 53.550 52.037 0.131 0.000 0.656 69 A CB -0.395 18.669 19.000 0.107 0.000 0.800 69 A HN 0.192 nan 8.150 nan 0.000 0.453 70 V N -0.366 119.519 119.914 -0.048 0.000 2.358 70 V HA -0.126 3.994 4.120 0.000 0.000 0.246 70 V C 2.592 178.589 176.094 -0.161 0.000 1.047 70 V CA 1.782 63.910 62.300 -0.288 0.000 1.035 70 V CB -1.131 30.290 31.823 -0.671 0.000 0.658 70 V HN 0.597 nan 8.190 nan 0.000 0.452 71 G N -1.812 106.939 108.800 -0.081 0.000 2.848 71 G HA2 -0.109 3.851 3.960 0.000 0.000 0.208 71 G HA3 -0.109 3.851 3.960 0.000 0.000 0.208 71 G C 0.551 175.272 174.900 -0.299 0.000 1.152 71 G CA 0.219 45.231 45.100 -0.146 0.000 0.789 71 G HN 0.670 nan 8.290 nan 0.000 0.531 72 H N -0.875 118.180 119.070 -0.025 0.000 2.924 72 H HA 0.273 4.829 4.556 -0.000 0.000 0.229 72 H C 1.357 176.684 175.328 -0.002 0.000 1.345 72 H CA -0.507 55.537 56.048 -0.007 0.000 1.044 72 H CB 0.361 30.127 29.762 0.008 0.000 2.221 72 H HN 0.071 nan 8.280 nan 0.000 0.574 73 L N 0.009 121.258 121.223 0.043 0.000 2.642 73 L HA -0.095 4.246 4.340 0.000 0.000 0.236 73 L C 0.872 177.760 176.870 0.031 0.000 1.169 73 L CA 1.230 56.090 54.840 0.033 0.000 0.851 73 L CB 0.143 42.182 42.059 -0.033 0.000 0.968 73 L HN 0.515 nan 8.230 nan 0.000 0.453 74 D N -1.125 119.299 120.400 0.040 0.000 2.449 74 D HA 0.043 4.683 4.640 0.000 0.000 0.210 74 D C -0.216 176.107 176.300 0.039 0.000 1.094 74 D CA 0.378 54.394 54.000 0.027 0.000 0.846 74 D CB 0.943 41.750 40.800 0.012 0.000 1.003 74 D HN 0.158 nan 8.370 nan 0.000 0.504 75 D N 0.214 120.656 120.400 0.069 0.000 2.312 75 D HA 0.132 4.773 4.640 0.000 0.000 0.229 75 D C 0.513 176.840 176.300 0.045 0.000 1.337 75 D CA -0.206 53.822 54.000 0.047 0.000 0.964 75 D CB 0.543 41.374 40.800 0.051 0.000 1.456 75 D HN -0.175 nan 8.370 nan 0.000 0.547 76 L N 3.252 124.483 121.223 0.013 0.000 2.298 76 L HA 0.242 4.582 4.340 0.000 0.000 0.209 76 L C -0.857 176.008 176.870 -0.009 0.000 1.084 76 L CA 0.038 54.880 54.840 0.003 0.000 0.816 76 L CB -0.814 41.236 42.059 -0.016 0.000 0.967 76 L HN 0.310 nan 8.230 nan 0.000 0.460 77 P HA -0.140 nan 4.420 nan 0.000 0.214 77 P C 1.654 179.062 177.300 0.181 0.000 1.163 77 P CA 1.809 64.899 63.100 -0.016 0.000 0.883 77 P CB -0.128 31.462 31.700 -0.183 0.000 0.788 78 G N -0.240 108.616 108.800 0.092 0.000 2.408 78 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 78 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 78 G C 1.650 176.549 174.900 -0.003 0.000 1.150 78 G CA 0.927 46.066 45.100 0.064 0.000 0.776 78 G HN 0.315 nan 8.290 nan 0.000 0.542 79 A N 0.458 123.244 122.820 -0.058 0.000 1.902 79 A HA 0.158 4.478 4.320 0.000 0.000 0.217 79 A C 1.952 179.502 177.584 -0.056 0.000 1.181 79 A CA 1.063 53.006 52.037 -0.156 0.000 0.623 79 A CB -0.261 18.616 19.000 -0.207 0.000 0.818 79 A HN 0.365 nan 8.150 nan 0.000 0.443 80 L N -0.239 120.998 121.223 0.022 0.000 3.017 80 L HA 0.179 4.519 4.340 0.000 0.000 0.255 80 L C 1.537 178.473 176.870 0.110 0.000 1.247 80 L CA -0.128 54.748 54.840 0.061 0.000 1.038 80 L CB 0.441 42.535 42.059 0.058 0.000 1.380 80 L HN 0.145 nan 8.230 nan 0.000 0.548 81 S N 1.039 116.796 115.700 0.094 0.000 2.383 81 S HA -0.247 4.224 4.470 0.000 0.000 0.229 81 S C 2.336 176.944 174.600 0.013 0.000 1.030 81 S CA 1.577 59.802 58.200 0.043 0.000 1.002 81 S CB -0.067 63.120 63.200 -0.021 0.000 0.829 81 S HN 0.609 nan 8.310 nan 0.000 0.467 82 A N 1.662 124.499 122.820 0.029 0.000 1.883 82 A HA -0.039 4.281 4.320 0.000 0.000 0.217 82 A C 2.113 179.747 177.584 0.084 0.000 1.186 82 A CA 1.297 53.354 52.037 0.035 0.000 0.624 82 A CB -0.723 18.298 19.000 0.036 0.000 0.822 82 A HN 0.480 nan 8.150 nan 0.000 0.444 83 L N -0.894 120.413 121.223 0.141 0.000 2.156 83 L HA -0.089 4.251 4.340 0.000 0.000 0.208 83 L C 2.801 179.878 176.870 0.345 0.000 1.095 83 L CA 1.169 56.170 54.840 0.267 0.000 0.770 83 L CB -0.571 41.666 42.059 0.297 0.000 0.914 83 L HN 0.488 nan 8.230 nan 0.000 0.439 84 S N 0.192 116.026 115.700 0.222 0.000 2.374 84 S HA -0.234 4.236 4.470 0.000 0.000 0.227 84 S C 1.662 176.379 174.600 0.195 0.000 1.037 84 S CA 1.780 60.103 58.200 0.205 0.000 1.024 84 S CB -0.212 63.096 63.200 0.181 0.000 0.861 84 S HN 0.406 nan 8.310 nan 0.000 0.456 85 D N 0.859 121.331 120.400 0.118 0.000 2.178 85 D HA -0.048 4.592 4.640 0.000 0.000 0.201 85 D C 1.886 178.243 176.300 0.095 0.000 0.980 85 D CA 0.717 54.765 54.000 0.081 0.000 0.842 85 D CB -0.284 40.495 40.800 -0.034 0.000 0.948 85 D HN 0.380 nan 8.370 nan 0.000 0.472 86 L N -0.324 120.938 121.223 0.065 0.000 2.034 86 L HA -0.140 4.200 4.340 0.000 0.000 0.203 86 L C 2.207 179.046 176.870 -0.051 0.000 1.074 86 L CA 1.251 56.064 54.840 -0.044 0.000 0.748 86 L CB -0.112 41.844 42.059 -0.170 0.000 0.905 86 L HN 0.061 nan 8.230 nan 0.000 0.439 87 H N -0.952 118.201 119.070 0.138 0.000 2.343 87 H HA 0.004 4.560 4.556 -0.000 0.000 0.303 87 H C 2.089 177.483 175.328 0.111 0.000 1.068 87 H CA 1.342 57.488 56.048 0.164 0.000 1.359 87 H CB -0.099 29.811 29.762 0.246 0.000 1.402 87 H HN 0.428 nan 8.280 nan 0.000 0.515 88 A N 0.108 123.040 122.820 0.187 0.000 1.874 88 A HA -0.117 4.204 4.320 0.000 0.000 0.214 88 A C 1.671 179.236 177.584 -0.032 0.000 1.189 88 A CA 1.569 53.628 52.037 0.037 0.000 0.615 88 A CB -0.469 18.514 19.000 -0.029 0.000 0.830 88 A HN 0.424 nan 8.150 nan 0.000 0.443 89 H N -1.149 117.943 119.070 0.035 0.000 2.344 89 H HA 0.111 4.667 4.556 0.000 0.000 0.307 89 H C 2.123 177.458 175.328 0.011 0.000 1.057 89 H CA 1.578 57.632 56.048 0.010 0.000 1.373 89 H CB 0.144 29.895 29.762 -0.018 0.000 1.421 89 H HN 0.439 nan 8.280 nan 0.000 0.532 90 K N 0.706 121.189 120.400 0.138 0.000 1.995 90 K HA -0.019 4.301 4.320 0.000 0.000 0.207 90 K C 1.734 178.365 176.600 0.053 0.000 1.041 90 K CA 1.008 57.335 56.287 0.066 0.000 0.942 90 K CB -0.038 32.478 32.500 0.027 0.000 0.731 90 K HN 0.167 nan 8.250 nan 0.000 0.439 91 L N 0.744 122.003 121.223 0.061 0.000 2.270 91 L HA 0.095 4.435 4.340 0.000 0.000 0.210 91 L C 0.221 177.181 176.870 0.149 0.000 1.104 91 L CA 0.236 55.132 54.840 0.093 0.000 0.804 91 L CB -0.221 41.902 42.059 0.107 0.000 0.937 91 L HN 0.242 nan 8.230 nan 0.000 0.450 92 R N 0.163 120.744 120.500 0.135 0.000 3.205 92 R HA -0.129 4.211 4.340 0.000 0.000 0.249 92 R C -0.677 175.747 176.300 0.207 0.000 0.937 92 R CA -0.131 56.042 56.100 0.122 0.000 0.641 92 R CB -2.365 27.981 30.300 0.077 0.000 1.114 92 R HN 0.099 nan 8.270 nan 0.000 0.451 93 V N 0.816 120.888 119.914 0.263 0.000 2.583 93 V HA 0.055 4.175 4.120 0.000 0.000 0.287 93 V C 1.081 177.306 176.094 0.219 0.000 1.051 93 V CA -0.421 62.061 62.300 0.302 0.000 1.010 93 V CB 1.425 33.407 31.823 0.264 0.000 0.988 93 V HN 0.221 nan 8.190 nan 0.000 0.478 94 D N 6.354 126.881 120.400 0.212 0.000 2.358 94 D HA 0.117 4.757 4.640 0.000 0.000 0.258 94 D C -1.524 174.858 176.300 0.137 0.000 1.223 94 D CA -1.684 52.404 54.000 0.146 0.000 0.886 94 D CB 1.857 42.753 40.800 0.161 0.000 1.120 94 D HN 0.248 nan 8.370 nan 0.000 0.482 95 P HA -0.197 nan 4.420 nan 0.000 0.219 95 P C 1.446 178.816 177.300 0.116 0.000 1.145 95 P CA 0.455 63.610 63.100 0.092 0.000 0.813 95 P CB 0.282 31.976 31.700 -0.010 0.000 0.771 96 V N -0.350 119.600 119.914 0.061 0.000 2.626 96 V HA -0.168 3.952 4.120 0.000 0.000 0.252 96 V C 1.764 177.836 176.094 -0.037 0.000 1.067 96 V CA 1.798 64.101 62.300 0.005 0.000 1.081 96 V CB -0.875 30.942 31.823 -0.009 0.000 0.686 96 V HN 0.143 nan 8.190 nan 0.000 0.468 97 N N -0.606 118.079 118.700 -0.025 0.000 2.457 97 N HA -0.035 4.705 4.740 0.000 0.000 0.180 97 N C 1.570 176.938 175.510 -0.236 0.000 1.050 97 N CA 1.250 54.197 53.050 -0.171 0.000 0.906 97 N CB -0.151 38.171 38.487 -0.275 0.000 0.968 97 N HN 0.543 nan 8.380 nan 0.000 0.445 98 F N 1.858 121.721 119.950 -0.146 0.000 2.187 98 F HA 0.041 4.569 4.527 0.002 0.000 0.295 98 F C 2.218 177.953 175.800 -0.108 0.000 1.091 98 F CA 0.781 58.703 58.000 -0.130 0.000 1.308 98 F CB 0.041 38.964 39.000 -0.128 0.000 1.030 98 F HN -0.126 nan 8.300 nan 0.000 0.487 99 K N 0.327 120.772 120.400 0.075 0.000 2.160 99 K HA -0.192 4.128 4.320 0.000 0.000 0.206 99 K C 1.856 178.428 176.600 -0.047 0.000 1.047 99 K CA 1.350 57.642 56.287 0.009 0.000 0.930 99 K CB -0.389 32.096 32.500 -0.026 0.000 0.720 99 K HN 0.325 nan 8.250 nan 0.000 0.450 100 L N 0.047 121.165 121.223 -0.176 0.000 2.049 100 L HA -0.121 4.219 4.340 0.000 0.000 0.203 100 L C 2.347 179.127 176.870 -0.148 0.000 1.074 100 L CA 0.387 55.034 54.840 -0.321 0.000 0.749 100 L CB -0.412 41.236 42.059 -0.684 0.000 0.907 100 L HN 0.115 nan 8.230 nan 0.000 0.439 101 L N -0.481 120.630 121.223 -0.187 0.000 2.042 101 L HA -0.193 4.147 4.340 0.000 0.000 0.210 101 L C 2.596 179.429 176.870 -0.061 0.000 1.076 101 L CA 1.728 56.474 54.840 -0.156 0.000 0.749 101 L CB -0.536 41.371 42.059 -0.254 0.000 0.893 101 L HN 0.106 nan 8.230 nan 0.000 0.432 102 S N -1.067 114.625 115.700 -0.013 0.000 2.359 102 S HA -0.336 4.134 4.470 0.000 0.000 0.223 102 S C 1.952 176.624 174.600 0.121 0.000 1.039 102 S CA 1.707 59.948 58.200 0.068 0.000 1.042 102 S CB -0.705 62.548 63.200 0.089 0.000 0.915 102 S HN 0.848 nan 8.310 nan 0.000 0.439 103 H N 0.620 119.715 119.070 0.041 0.000 2.321 103 H HA -0.058 4.498 4.556 -0.001 0.000 0.300 103 H C 2.126 177.500 175.328 0.076 0.000 1.087 103 H CA 1.858 57.954 56.048 0.080 0.000 1.319 103 H CB -1.019 28.783 29.762 0.067 0.000 1.379 103 H HN 0.373 nan 8.280 nan 0.000 0.501 104 C N 0.443 119.560 119.300 -0.304 0.000 2.410 104 C HA -0.062 4.398 4.460 0.000 0.000 0.281 104 C C 2.974 177.880 174.990 -0.140 0.000 1.318 104 C CA 0.881 59.730 59.018 -0.281 0.000 1.776 104 C CB -1.264 26.401 27.740 -0.126 0.000 1.942 104 C HN 0.584 nan 8.230 nan 0.000 0.508 105 L N -0.053 121.144 121.223 -0.044 0.000 2.056 105 L HA -0.119 4.222 4.340 0.000 0.000 0.207 105 L C 2.420 179.305 176.870 0.025 0.000 1.078 105 L CA 1.351 56.210 54.840 0.033 0.000 0.749 105 L CB -0.459 41.672 42.059 0.121 0.000 0.901 105 L HN 0.367 nan 8.230 nan 0.000 0.433 106 L N -1.455 119.795 121.223 0.044 0.000 2.109 106 L HA -0.145 4.195 4.340 0.000 0.000 0.207 106 L C 2.498 179.204 176.870 -0.272 0.000 1.086 106 L CA 0.485 55.339 54.840 0.025 0.000 0.760 106 L CB -0.626 41.569 42.059 0.227 0.000 0.910 106 L HN -0.013 nan 8.230 nan 0.000 0.437 107 V N 0.064 119.837 119.914 -0.235 0.000 2.282 107 V HA -0.330 3.790 4.120 0.000 0.000 0.249 107 V C 2.590 178.506 176.094 -0.296 0.000 1.057 107 V CA 2.575 64.708 62.300 -0.278 0.000 1.032 107 V CB -0.851 30.807 31.823 -0.276 0.000 0.645 107 V HN 0.560 nan 8.190 nan 0.000 0.447 108 T N 0.146 114.570 114.554 -0.218 0.000 2.701 108 T HA -0.095 4.255 4.350 0.000 0.000 0.263 108 T C 1.896 176.443 174.700 -0.255 0.000 1.040 108 T CA 1.448 63.448 62.100 -0.168 0.000 1.147 108 T CB -0.360 68.464 68.868 -0.073 0.000 0.865 108 T HN 0.310 nan 8.240 nan 0.000 0.426 109 L N 1.088 122.147 121.223 -0.272 0.000 2.079 109 L HA -0.076 4.265 4.340 0.000 0.000 0.210 109 L C 3.070 179.702 176.870 -0.397 0.000 1.081 109 L CA 1.189 55.892 54.840 -0.227 0.000 0.752 109 L CB -0.716 41.342 42.059 -0.001 0.000 0.896 109 L HN 0.272 nan 8.230 nan 0.000 0.433 110 A N -0.282 121.970 122.820 -0.947 0.000 2.019 110 A HA -0.220 4.101 4.320 0.000 0.000 0.219 110 A C 2.188 179.473 177.584 -0.498 0.000 1.164 110 A CA 1.827 53.186 52.037 -1.130 0.000 0.644 110 A CB -0.586 17.528 19.000 -1.477 0.000 0.805 110 A HN 0.500 nan 8.150 nan 0.000 0.449 111 N N -0.928 117.503 118.700 -0.448 0.000 2.251 111 N HA -0.104 4.636 4.740 0.000 0.000 0.181 111 N C 1.280 176.472 175.510 -0.529 0.000 1.019 111 N CA 1.393 54.170 53.050 -0.454 0.000 0.862 111 N CB -0.106 38.080 38.487 -0.502 0.000 0.992 111 N HN 0.676 nan 8.380 nan 0.000 0.429 112 H N -1.719 117.105 119.070 -0.411 0.000 2.592 112 H HA 0.252 4.808 4.556 -0.001 0.000 0.265 112 H C 0.022 174.965 175.328 -0.642 0.000 0.955 112 H CA 0.422 56.156 56.048 -0.522 0.000 1.175 112 H CB 0.400 29.698 29.762 -0.774 0.000 1.433 112 H HN 0.241 nan 8.280 nan 0.000 0.537 113 H N 0.332 119.354 119.070 -0.081 0.000 2.624 113 H HA 0.115 4.671 4.556 0.000 0.000 0.233 113 H C -1.832 173.511 175.328 0.025 0.000 1.376 113 H CA -1.564 54.486 56.048 0.003 0.000 1.137 113 H CB 0.910 30.695 29.762 0.038 0.000 1.867 113 H HN 0.314 nan 8.280 nan 0.000 0.547 114 P HA -0.165 nan 4.420 nan 0.000 0.216 114 P C 1.678 179.055 177.300 0.128 0.000 1.157 114 P CA 1.185 64.321 63.100 0.059 0.000 0.880 114 P CB 0.400 32.099 31.700 -0.002 0.000 0.791 115 S N -0.525 115.241 115.700 0.110 0.000 2.383 115 S HA -0.109 4.361 4.470 0.000 0.000 0.227 115 S C 1.809 176.481 174.600 0.120 0.000 1.026 115 S CA 1.050 59.310 58.200 0.101 0.000 0.981 115 S CB -0.586 62.661 63.200 0.079 0.000 0.818 115 S HN 0.216 nan 8.310 nan 0.000 0.472 116 E N 0.399 120.694 120.200 0.158 0.000 2.152 116 E HA 0.026 4.376 4.350 0.000 0.000 0.192 116 E C 0.545 177.242 176.600 0.161 0.000 0.983 116 E CA 0.384 56.869 56.400 0.141 0.000 0.818 116 E CB -0.265 29.516 29.700 0.134 0.000 0.758 116 E HN 0.507 nan 8.360 nan 0.000 0.467 117 F N 3.144 123.126 119.950 0.054 0.000 2.705 117 F HA 0.007 4.536 4.527 0.002 0.000 0.355 117 F C 0.674 176.506 175.800 0.053 0.000 1.172 117 F CA -0.242 57.784 58.000 0.043 0.000 1.332 117 F CB -0.436 38.570 39.000 0.010 0.000 1.621 117 F HN -0.234 nan 8.300 nan 0.000 0.605 118 T N -0.236 114.301 114.554 -0.029 0.000 2.828 118 T HA 0.197 4.547 4.350 0.000 0.000 0.290 118 T C -1.412 173.236 174.700 -0.086 0.000 1.019 118 T CA -1.526 60.563 62.100 -0.019 0.000 1.031 118 T CB 1.118 69.982 68.868 -0.006 0.000 1.001 118 T HN 0.069 nan 8.240 nan 0.000 0.531 119 P HA -0.080 nan 4.420 nan 0.000 0.216 119 P C 1.509 178.775 177.300 -0.056 0.000 1.150 119 P CA 1.616 64.713 63.100 -0.005 0.000 0.843 119 P CB -0.279 31.426 31.700 0.009 0.000 0.787 120 A N -1.158 121.629 122.820 -0.054 0.000 1.930 120 A HA -0.057 4.263 4.320 0.000 0.000 0.215 120 A C 2.282 179.826 177.584 -0.066 0.000 1.176 120 A CA 1.186 53.190 52.037 -0.055 0.000 0.632 120 A CB -1.326 17.652 19.000 -0.036 0.000 0.819 120 A HN 0.044 nan 8.150 nan 0.000 0.445 121 V N -0.560 119.300 119.914 -0.089 0.000 2.591 121 V HA -0.201 3.919 4.120 0.000 0.000 0.249 121 V C 2.316 178.333 176.094 -0.127 0.000 1.053 121 V CA 1.883 64.126 62.300 -0.094 0.000 1.068 121 V CB -0.879 30.889 31.823 -0.092 0.000 0.689 121 V HN 0.847 nan 8.190 nan 0.000 0.462 122 H N 0.256 119.088 119.070 -0.397 0.000 2.353 122 H HA -0.147 4.409 4.556 0.000 0.000 0.300 122 H C 2.251 177.495 175.328 -0.139 0.000 1.090 122 H CA 1.317 57.089 56.048 -0.460 0.000 1.327 122 H CB 0.211 29.596 29.762 -0.628 0.000 1.383 122 H HN 0.422 nan 8.280 nan 0.000 0.508 123 A N 0.523 123.270 122.820 -0.121 0.000 1.865 123 A HA -0.187 4.133 4.320 0.000 0.000 0.217 123 A C 2.629 180.207 177.584 -0.010 0.000 1.191 123 A CA 1.938 53.910 52.037 -0.109 0.000 0.623 123 A CB -0.865 18.074 19.000 -0.102 0.000 0.826 123 A HN 0.526 nan 8.150 nan 0.000 0.444 124 S N 0.091 115.792 115.700 0.001 0.000 2.356 124 S HA -0.100 4.370 4.470 0.000 0.000 0.223 124 S C 1.870 176.538 174.600 0.114 0.000 1.032 124 S CA 1.475 59.696 58.200 0.033 0.000 1.005 124 S CB -0.553 62.646 63.200 -0.003 0.000 0.867 124 S HN 0.468 nan 8.310 nan 0.000 0.449 125 L N 1.296 122.605 121.223 0.144 0.000 2.046 125 L HA -0.192 4.148 4.340 0.000 0.000 0.208 125 L C 2.500 179.576 176.870 0.344 0.000 1.077 125 L CA 1.764 56.787 54.840 0.304 0.000 0.747 125 L CB -0.667 41.595 42.059 0.338 0.000 0.896 125 L HN 0.360 nan 8.230 nan 0.000 0.432 126 D N 0.041 120.597 120.400 0.260 0.000 2.144 126 D HA -0.215 4.425 4.640 0.000 0.000 0.199 126 D C 2.121 178.501 176.300 0.132 0.000 0.984 126 D CA 1.387 55.513 54.000 0.211 0.000 0.834 126 D CB 0.172 41.068 40.800 0.160 0.000 0.955 126 D HN 0.130 nan 8.370 nan 0.000 0.465 127 K N -1.009 119.460 120.400 0.114 0.000 2.155 127 K HA -0.042 4.278 4.320 0.000 0.000 0.203 127 K C 1.842 178.499 176.600 0.095 0.000 1.052 127 K CA 0.667 56.998 56.287 0.073 0.000 0.948 127 K CB -0.252 32.277 32.500 0.048 0.000 0.728 127 K HN 0.188 nan 8.250 nan 0.000 0.448 128 F N 2.147 122.093 119.950 -0.005 0.000 2.026 128 F HA -0.207 4.320 4.527 0.000 0.000 0.296 128 F C 1.645 177.435 175.800 -0.017 0.000 1.133 128 F CA 1.489 59.469 58.000 -0.032 0.000 1.188 128 F CB -0.554 38.414 39.000 -0.053 0.000 0.968 128 F HN -0.144 nan 8.300 nan 0.000 0.476 129 L N 0.379 121.424 121.223 -0.297 0.000 2.043 129 L HA -0.261 4.079 4.340 0.000 0.000 0.212 129 L C 2.832 179.587 176.870 -0.193 0.000 1.075 129 L CA 1.333 55.979 54.840 -0.323 0.000 0.752 129 L CB -1.546 40.489 42.059 -0.039 0.000 0.891 129 L HN 0.354 nan 8.230 nan 0.000 0.432 130 A N 0.490 123.255 122.820 -0.091 0.000 1.908 130 A HA -0.242 4.079 4.320 0.000 0.000 0.218 130 A C 2.011 179.520 177.584 -0.125 0.000 1.181 130 A CA 2.352 54.345 52.037 -0.073 0.000 0.627 130 A CB -0.683 18.298 19.000 -0.031 0.000 0.818 130 A HN 0.463 nan 8.150 nan 0.000 0.445 131 N N -0.440 118.177 118.700 -0.139 0.000 2.270 131 N HA -0.050 4.690 4.740 0.000 0.000 0.181 131 N C 1.432 176.817 175.510 -0.208 0.000 1.016 131 N CA 1.186 54.147 53.050 -0.148 0.000 0.870 131 N CB -0.236 38.199 38.487 -0.087 0.000 0.979 131 N HN 0.237 nan 8.380 nan 0.000 0.431 132 V N 0.158 119.889 119.914 -0.305 0.000 2.295 132 V HA -0.210 3.911 4.120 0.000 0.000 0.246 132 V C 2.034 177.971 176.094 -0.261 0.000 1.049 132 V CA 1.610 63.729 62.300 -0.300 0.000 1.024 132 V CB -0.663 30.892 31.823 -0.448 0.000 0.648 132 V HN 0.299 nan 8.190 nan 0.000 0.447 133 S N -0.319 115.230 115.700 -0.252 0.000 2.370 133 S HA -0.242 4.228 4.470 0.000 0.000 0.226 133 S C 2.071 176.380 174.600 -0.484 0.000 1.033 133 S CA 2.069 60.003 58.200 -0.443 0.000 1.011 133 S CB -0.540 62.533 63.200 -0.211 0.000 0.852 133 S HN 0.664 nan 8.310 nan 0.000 0.457 134 T N 2.096 116.473 114.554 -0.294 0.000 2.708 134 T HA -0.062 4.288 4.350 0.000 0.000 0.266 134 T C 1.944 176.496 174.700 -0.246 0.000 1.037 134 T CA 1.217 63.171 62.100 -0.244 0.000 1.146 134 T CB -0.428 68.332 68.868 -0.180 0.000 0.865 134 T HN 0.164 nan 8.240 nan 0.000 0.435 135 V N 1.218 120.989 119.914 -0.238 0.000 2.237 135 V HA -0.133 3.987 4.120 0.000 0.000 0.245 135 V C 2.465 178.515 176.094 -0.075 0.000 1.046 135 V CA 1.506 63.691 62.300 -0.192 0.000 1.007 135 V CB -0.634 31.101 31.823 -0.146 0.000 0.638 135 V HN 0.330 nan 8.190 nan 0.000 0.445 136 L N 0.671 121.784 121.223 -0.184 0.000 2.129 136 L HA -0.189 4.151 4.340 0.000 0.000 0.212 136 L C 2.512 179.264 176.870 -0.198 0.000 1.087 136 L CA 2.640 57.366 54.840 -0.190 0.000 0.757 136 L CB -0.984 40.834 42.059 -0.402 0.000 0.896 136 L HN 0.672 nan 8.230 nan 0.000 0.434 137 T N -6.540 107.811 114.554 -0.338 0.000 3.022 137 T HA 0.160 4.510 4.350 0.000 0.000 0.250 137 T C 1.005 175.641 174.700 -0.107 0.000 1.060 137 T CA -0.078 61.875 62.100 -0.245 0.000 1.013 137 T CB 0.036 68.684 68.868 -0.366 0.000 0.982 137 T HN 0.055 nan 8.240 nan 0.000 0.508 138 S N 1.594 117.261 115.700 -0.054 0.000 2.586 138 S HA 0.427 4.897 4.470 0.000 0.000 0.274 138 S C -0.236 174.471 174.600 0.178 0.000 1.281 138 S CA -0.731 57.483 58.200 0.023 0.000 1.035 138 S CB 0.635 63.811 63.200 -0.039 0.000 0.962 138 S HN 0.393 nan 8.310 nan 0.000 0.512 139 K N 2.757 123.215 120.400 0.096 0.000 2.293 139 K HA 0.299 4.619 4.320 0.000 0.000 0.267 139 K C -0.837 175.912 176.600 0.249 0.000 1.010 139 K CA -0.449 55.855 56.287 0.028 0.000 0.875 139 K CB 0.926 33.226 32.500 -0.334 0.000 1.106 139 K HN 0.788 nan 8.250 nan 0.000 0.450 140 Y N -0.811 119.540 120.300 0.086 0.000 2.540 140 Y HA 0.370 4.920 4.550 -0.000 0.000 0.257 140 Y C 0.403 176.344 175.900 0.068 0.000 1.090 140 Y CA -0.935 57.198 58.100 0.055 0.000 1.242 140 Y CB 0.081 38.553 38.460 0.020 0.000 1.325 140 Y HN 0.208 nan 8.280 nan 0.000 0.544 141 R N 0.000 120.419 120.500 -0.135 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.016 56.100 -0.140 0.000 0.921 141 R CB 0.000 30.142 30.300 -0.263 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535