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 1fzh_1_E DATA FIRST_RESID 3 DATA SEQUENCE KLGIHSNDTR DAWVNKIAQL NTLEKAAEML KQFRMDHTTP FRNSYELDND DATA SEQUENCE YLWIEAKLEE KVAVLKARAF NEVDFRHKTA FGEDAKSVLD GTVAKMNAAK DATA SEQUENCE DKWEAEKIHI GFRQAYKPPI MPVNYFLDGE RQLGTRLMEL RNLNYYDTPL DATA SEQUENCE EELRKQRGVR VVHLQ 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.590 176.600 -0.017 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 3 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 4 L N 2.590 123.798 121.223 -0.025 0.000 3.360 4 L HA 0.352 4.692 4.340 -0.000 0.000 0.303 4 L C 0.742 177.583 176.870 -0.049 0.000 1.218 4 L CA 0.545 55.368 54.840 -0.029 0.000 1.059 4 L CB 0.840 42.887 42.059 -0.020 0.000 1.468 4 L HN 0.757 nan 8.230 nan 0.000 0.614 5 G N 0.002 108.767 108.800 -0.057 0.000 3.014 5 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.239 5 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.239 5 G C 1.138 175.958 174.900 -0.132 0.000 1.249 5 G CA 0.265 45.316 45.100 -0.082 0.000 0.867 5 G HN 0.236 nan 8.290 nan 0.000 0.607 6 I N -0.440 120.015 120.570 -0.192 0.000 2.333 6 I HA -0.048 4.122 4.170 -0.000 0.000 0.246 6 I C 1.940 177.791 176.117 -0.444 0.000 1.106 6 I CA 0.818 61.920 61.300 -0.330 0.000 1.411 6 I CB -0.125 37.604 38.000 -0.452 0.000 1.082 6 I HN 0.473 nan 8.210 nan 0.000 0.420 7 H N -1.121 117.849 119.070 -0.167 0.000 2.622 7 H HA 0.342 4.898 4.556 -0.000 0.000 0.269 7 H C 0.173 175.290 175.328 -0.351 0.000 0.977 7 H CA 0.246 56.141 56.048 -0.255 0.000 1.179 7 H CB 0.879 30.541 29.762 -0.165 0.000 1.458 7 H HN 0.055 nan 8.280 nan 0.000 0.531 8 S N 1.028 116.624 115.700 -0.173 0.000 2.649 8 S HA 0.391 4.861 4.470 -0.000 0.000 0.274 8 S C -1.076 173.442 174.600 -0.136 0.000 1.176 8 S CA -0.846 57.241 58.200 -0.188 0.000 0.988 8 S CB 0.920 64.058 63.200 -0.103 0.000 1.071 8 S HN 0.669 nan 8.310 nan 0.000 0.478 9 N N 1.528 120.149 118.700 -0.133 0.000 3.106 9 N HA 0.429 5.169 4.740 -0.000 0.000 0.253 9 N C -0.393 175.101 175.510 -0.027 0.000 1.506 9 N CA -0.775 52.234 53.050 -0.069 0.000 0.876 9 N CB 0.116 38.563 38.487 -0.067 0.000 1.452 9 N HN 0.165 nan 8.380 nan 0.000 0.542 10 D N -0.566 119.834 120.400 0.000 0.000 2.178 10 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 10 D C 0.997 177.337 176.300 0.066 0.000 0.980 10 D CA 1.580 55.596 54.000 0.026 0.000 0.842 10 D CB -0.323 40.490 40.800 0.022 0.000 0.948 10 D HN 0.645 nan 8.370 nan 0.000 0.472 11 T N 0.751 115.356 114.554 0.085 0.000 2.777 11 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 11 T C 2.003 176.869 174.700 0.276 0.000 1.040 11 T CA 0.749 62.958 62.100 0.180 0.000 1.141 11 T CB 0.095 69.061 68.868 0.165 0.000 0.868 11 T HN 0.153 nan 8.240 nan 0.000 0.444 12 R N 0.925 121.517 120.500 0.153 0.000 2.115 12 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 12 R C 2.036 178.489 176.300 0.255 0.000 1.100 12 R CA 1.218 57.431 56.100 0.190 0.000 0.980 12 R CB -0.183 29.988 30.300 -0.216 0.000 0.875 12 R HN 0.386 nan 8.270 nan 0.000 0.445 13 D N 0.776 121.258 120.400 0.136 0.000 2.149 13 D HA -0.069 4.571 4.640 -0.000 0.000 0.201 13 D C 1.817 178.194 176.300 0.128 0.000 0.972 13 D CA 1.148 55.224 54.000 0.126 0.000 0.835 13 D CB -0.121 40.716 40.800 0.061 0.000 0.966 13 D HN 0.185 nan 8.370 nan 0.000 0.476 14 A N 0.383 123.270 122.820 0.111 0.000 1.908 14 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 14 A C 1.996 179.558 177.584 -0.036 0.000 1.181 14 A CA 1.112 53.156 52.037 0.010 0.000 0.627 14 A CB -1.125 17.859 19.000 -0.027 0.000 0.818 14 A HN 0.276 nan 8.150 nan 0.000 0.445 15 W N -0.672 120.686 121.300 0.096 0.000 2.584 15 W HA 0.040 4.700 4.660 -0.000 0.000 0.264 15 W C 2.115 178.670 176.519 0.059 0.000 1.264 15 W CA 0.892 58.287 57.345 0.083 0.000 1.306 15 W CB -0.145 29.377 29.460 0.103 0.000 1.110 15 W HN 0.119 nan 8.180 nan 0.000 0.606 16 V N 0.857 120.944 119.914 0.289 0.000 2.358 16 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 16 V C 2.083 178.236 176.094 0.098 0.000 1.047 16 V CA 1.854 64.268 62.300 0.190 0.000 1.035 16 V CB -0.823 31.123 31.823 0.205 0.000 0.658 16 V HN 0.177 nan 8.190 nan 0.000 0.452 17 N N 0.612 119.350 118.700 0.064 0.000 2.025 17 N HA -0.212 4.528 4.740 -0.000 0.000 0.194 17 N C 1.845 177.348 175.510 -0.012 0.000 1.044 17 N CA 1.752 54.810 53.050 0.013 0.000 0.851 17 N CB -0.437 38.041 38.487 -0.015 0.000 1.036 17 N HN 0.476 nan 8.380 nan 0.000 0.422 18 K N 1.007 121.374 120.400 -0.055 0.000 2.015 18 K HA -0.090 4.230 4.320 -0.000 0.000 0.216 18 K C 2.134 178.732 176.600 -0.004 0.000 1.052 18 K CA 1.266 57.501 56.287 -0.087 0.000 0.937 18 K CB -0.276 32.068 32.500 -0.259 0.000 0.719 18 K HN 0.086 nan 8.250 nan 0.000 0.446 19 I N 0.825 121.429 120.570 0.057 0.000 2.248 19 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 19 I C 2.280 178.405 176.117 0.014 0.000 1.107 19 I CA 1.293 62.621 61.300 0.048 0.000 1.373 19 I CB -0.407 37.618 38.000 0.042 0.000 1.055 19 I HN 0.295 nan 8.210 nan 0.000 0.418 20 A N -0.370 122.457 122.820 0.012 0.000 2.178 20 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 20 A C 1.966 179.549 177.584 -0.002 0.000 1.157 20 A CA 1.168 53.207 52.037 0.003 0.000 0.689 20 A CB -0.215 18.789 19.000 0.007 0.000 0.787 20 A HN 0.394 nan 8.150 nan 0.000 0.465 21 Q N -0.774 119.024 119.800 -0.003 0.000 2.247 21 Q HA 0.305 4.645 4.340 -0.000 0.000 0.204 21 Q C -0.363 175.637 176.000 0.001 0.000 0.872 21 Q CA 0.239 56.039 55.803 -0.005 0.000 0.951 21 Q CB 0.208 28.938 28.738 -0.013 0.000 1.099 21 Q HN 0.603 nan 8.270 nan 0.000 0.501 22 L N 1.935 123.160 121.223 0.004 0.000 2.259 22 L HA 0.315 4.655 4.340 -0.000 0.000 0.288 22 L C 0.372 177.242 176.870 0.000 0.000 1.051 22 L CA -0.143 54.701 54.840 0.008 0.000 0.824 22 L CB 0.481 42.547 42.059 0.011 0.000 1.206 22 L HN -0.057 nan 8.230 nan 0.000 0.429 23 N N 1.552 120.254 118.700 0.004 0.000 2.433 23 N HA 0.168 4.908 4.740 -0.000 0.000 0.270 23 N C -0.509 175.005 175.510 0.007 0.000 1.354 23 N CA -0.040 53.011 53.050 0.001 0.000 0.889 23 N CB 1.760 40.248 38.487 0.001 0.000 1.285 23 N HN 0.393 nan 8.380 nan 0.000 0.503 24 T N 0.820 115.381 114.554 0.011 0.000 2.991 24 T HA 0.159 4.509 4.350 -0.000 0.000 0.303 24 T C 1.041 175.753 174.700 0.020 0.000 1.015 24 T CA -0.448 61.665 62.100 0.022 0.000 1.007 24 T CB 2.160 71.047 68.868 0.031 0.000 1.034 24 T HN -0.064 nan 8.240 nan 0.000 0.446 25 L N 4.034 125.268 121.223 0.018 0.000 1.978 25 L HA -0.088 4.252 4.340 -0.000 0.000 0.218 25 L C 2.341 179.228 176.870 0.028 0.000 1.075 25 L CA 2.364 57.202 54.840 -0.003 0.000 0.767 25 L CB -0.450 41.611 42.059 0.004 0.000 0.890 25 L HN 0.879 nan 8.230 nan 0.000 0.434 26 E N -0.742 119.505 120.200 0.079 0.000 2.085 26 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 26 E C 2.319 178.988 176.600 0.116 0.000 0.994 26 E CA 1.694 58.170 56.400 0.127 0.000 0.801 26 E CB -0.195 29.579 29.700 0.125 0.000 0.743 26 E HN 0.544 nan 8.360 nan 0.000 0.453 27 K N -0.186 120.260 120.400 0.076 0.000 2.025 27 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 27 K C 2.102 178.743 176.600 0.069 0.000 1.049 27 K CA 1.082 57.410 56.287 0.068 0.000 0.933 27 K CB -0.181 32.348 32.500 0.047 0.000 0.714 27 K HN 0.175 nan 8.250 nan 0.000 0.438 28 A N 1.135 123.980 122.820 0.041 0.000 1.877 28 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 28 A C 2.320 179.916 177.584 0.019 0.000 1.186 28 A CA 2.008 54.056 52.037 0.019 0.000 0.620 28 A CB -0.823 18.165 19.000 -0.020 0.000 0.822 28 A HN 0.470 nan 8.150 nan 0.000 0.443 29 A N -0.298 122.526 122.820 0.007 0.000 1.902 29 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 29 A C 1.972 179.678 177.584 0.202 0.000 1.181 29 A CA 2.224 54.241 52.037 -0.033 0.000 0.623 29 A CB -0.533 18.340 19.000 -0.213 0.000 0.818 29 A HN 0.545 nan 8.150 nan 0.000 0.443 30 E N -0.251 120.122 120.200 0.289 0.000 2.118 30 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 30 E C 1.906 178.610 176.600 0.173 0.000 0.992 30 E CA 1.837 58.389 56.400 0.254 0.000 0.804 30 E CB -0.384 29.406 29.700 0.149 0.000 0.741 30 E HN 0.611 nan 8.360 nan 0.000 0.458 31 M N -0.744 118.945 119.600 0.147 0.000 2.200 31 M HA -0.040 4.440 4.480 -0.000 0.000 0.265 31 M C 1.865 178.277 176.300 0.187 0.000 1.066 31 M CA 0.925 56.324 55.300 0.166 0.000 1.127 31 M CB -0.017 32.678 32.600 0.160 0.000 1.379 31 M HN 0.327 nan 8.290 nan 0.000 0.420 32 L N 0.649 121.942 121.223 0.117 0.000 2.093 32 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 32 L C 2.211 179.162 176.870 0.136 0.000 1.085 32 L CA 1.936 56.825 54.840 0.081 0.000 0.755 32 L CB -0.730 41.310 42.059 -0.032 0.000 0.904 32 L HN 0.291 nan 8.230 nan 0.000 0.435 33 K N -1.117 119.365 120.400 0.136 0.000 2.057 33 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 33 K C 2.232 178.883 176.600 0.084 0.000 1.050 33 K CA 1.487 57.841 56.287 0.111 0.000 0.935 33 K CB -0.109 32.497 32.500 0.175 0.000 0.715 33 K HN 0.332 nan 8.250 nan 0.000 0.439 34 Q N 0.148 120.013 119.800 0.109 0.000 2.119 34 Q HA -0.148 4.192 4.340 -0.000 0.000 0.201 34 Q C 1.714 177.756 176.000 0.069 0.000 0.972 34 Q CA 1.578 57.425 55.803 0.073 0.000 0.847 34 Q CB -0.418 28.382 28.738 0.104 0.000 0.903 34 Q HN 0.391 nan 8.270 nan 0.000 0.433 35 F N 0.486 120.450 119.950 0.022 0.000 2.102 35 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 35 F C 1.979 177.752 175.800 -0.045 0.000 1.105 35 F CA 1.657 59.677 58.000 0.034 0.000 1.239 35 F CB -0.022 38.999 39.000 0.034 0.000 0.991 35 F HN 0.028 nan 8.300 nan 0.000 0.474 36 R N -0.779 119.793 120.500 0.119 0.000 2.115 36 R HA -0.140 4.200 4.340 -0.000 0.000 0.230 36 R C 2.085 178.313 176.300 -0.121 0.000 1.111 36 R CA 1.468 57.575 56.100 0.011 0.000 0.976 36 R CB -0.268 30.069 30.300 0.062 0.000 0.870 36 R HN 0.293 nan 8.270 nan 0.000 0.445 37 M N 0.320 119.847 119.600 -0.120 0.000 2.254 37 M HA -0.079 4.401 4.480 -0.000 0.000 0.265 37 M C 1.014 177.163 176.300 -0.252 0.000 1.066 37 M CA 1.413 56.635 55.300 -0.131 0.000 1.123 37 M CB -0.420 32.128 32.600 -0.087 0.000 1.388 37 M HN -0.001 nan 8.290 nan 0.000 0.425 38 D N -0.723 119.418 120.400 -0.432 0.000 2.183 38 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 38 D C 1.452 177.140 176.300 -1.020 0.000 0.962 38 D CA 1.109 54.661 54.000 -0.747 0.000 0.849 38 D CB 0.134 40.327 40.800 -1.012 0.000 0.978 38 D HN 0.436 nan 8.370 nan 0.000 0.488 39 H N -1.310 117.411 119.070 -0.582 0.000 3.078 39 H HA 0.204 4.760 4.556 -0.000 0.000 0.263 39 H C 0.331 175.105 175.328 -0.923 0.000 1.177 39 H CA 0.117 55.704 56.048 -0.768 0.000 1.128 39 H CB 0.591 29.753 29.762 -1.000 0.000 1.623 39 H HN 0.055 nan 8.280 nan 0.000 0.592 40 T N -0.385 113.850 114.554 -0.532 0.000 2.924 40 T HA 0.498 4.848 4.350 -0.000 0.000 0.291 40 T C 0.119 174.641 174.700 -0.298 0.000 1.045 40 T CA -0.016 61.813 62.100 -0.451 0.000 1.015 40 T CB 3.015 71.827 68.868 -0.093 0.000 1.103 40 T HN 0.424 nan 8.240 nan 0.000 0.496 41 T N -0.648 113.771 114.554 -0.224 0.000 0.541 41 T HA -0.073 4.277 4.350 -0.000 0.000 0.774 41 T C -2.225 172.341 174.700 -0.224 0.000 0.992 41 T CA -0.051 61.932 62.100 -0.194 0.000 4.077 41 T CB -1.988 66.766 68.868 -0.190 0.000 2.303 41 T HN 0.651 nan 8.240 nan 0.000 0.398 42 P HA 0.197 nan 4.420 nan 0.000 0.247 42 P C 0.634 178.015 177.300 0.135 0.000 1.225 42 P CA 0.367 63.447 63.100 -0.034 0.000 0.768 42 P CB -0.316 31.346 31.700 -0.062 0.000 1.020 43 F N 0.369 120.316 119.950 -0.006 0.000 2.661 43 F HA 0.201 4.728 4.527 -0.000 0.000 0.306 43 F C 1.549 177.298 175.800 -0.086 0.000 1.094 43 F CA -1.467 56.527 58.000 -0.010 0.000 1.254 43 F CB -0.542 38.461 39.000 0.005 0.000 1.040 43 F HN -0.099 nan 8.300 nan 0.000 0.562 44 R N 0.533 121.005 120.500 -0.046 0.000 2.758 44 R HA -0.061 4.279 4.340 -0.000 0.000 0.263 44 R C 0.464 176.678 176.300 -0.143 0.000 1.010 44 R CA 0.415 56.387 56.100 -0.214 0.000 1.114 44 R CB -0.014 29.996 30.300 -0.483 0.000 0.985 44 R HN 0.274 nan 8.270 nan 0.000 0.439 45 N N -0.494 118.102 118.700 -0.174 0.000 2.309 45 N HA -0.127 4.613 4.740 -0.000 0.000 0.182 45 N C 0.163 175.632 175.510 -0.069 0.000 1.018 45 N CA 1.200 54.187 53.050 -0.105 0.000 0.876 45 N CB 0.141 38.549 38.487 -0.131 0.000 0.972 45 N HN 0.679 nan 8.380 nan 0.000 0.434 46 S N -1.391 114.233 115.700 -0.126 0.000 2.570 46 S HA 0.306 4.776 4.470 -0.000 0.000 0.270 46 S C -1.370 173.170 174.600 -0.099 0.000 1.149 46 S CA -0.729 57.458 58.200 -0.023 0.000 0.837 46 S CB 0.649 63.861 63.200 0.020 0.000 1.124 46 S HN 0.119 nan 8.310 nan 0.000 0.465 47 Y N 1.744 122.045 120.300 0.002 0.000 2.658 47 Y HA 0.251 4.801 4.550 -0.000 0.000 0.276 47 Y C 1.806 177.720 175.900 0.023 0.000 1.167 47 Y CA -0.040 58.058 58.100 -0.003 0.000 1.230 47 Y CB 0.324 38.786 38.460 0.003 0.000 1.144 47 Y HN 0.864 nan 8.280 nan 0.000 0.529 48 E N -0.438 119.837 120.200 0.124 0.000 2.204 48 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 48 E C 0.956 177.598 176.600 0.070 0.000 0.989 48 E CA 1.189 57.652 56.400 0.105 0.000 0.824 48 E CB -0.160 29.604 29.700 0.107 0.000 0.756 48 E HN 0.459 nan 8.360 nan 0.000 0.477 49 L N 1.070 122.297 121.223 0.006 0.000 2.741 49 L HA 0.138 4.478 4.340 -0.000 0.000 0.237 49 L C 1.189 178.134 176.870 0.125 0.000 1.178 49 L CA -0.262 54.572 54.840 -0.010 0.000 0.973 49 L CB 0.135 42.045 42.059 -0.249 0.000 1.255 49 L HN 0.025 nan 8.230 nan 0.000 0.498 50 D N 1.490 121.983 120.400 0.156 0.000 2.200 50 D HA -0.256 4.384 4.640 -0.000 0.000 0.192 50 D C 1.526 177.976 176.300 0.250 0.000 1.008 50 D CA 1.570 55.735 54.000 0.275 0.000 0.872 50 D CB 0.211 41.165 40.800 0.257 0.000 0.923 50 D HN 0.215 nan 8.370 nan 0.000 0.447 51 N N -0.198 118.584 118.700 0.137 0.000 2.383 51 N HA 0.000 4.740 4.740 -0.000 0.000 0.192 51 N C -0.037 175.494 175.510 0.034 0.000 1.141 51 N CA 0.462 53.550 53.050 0.063 0.000 0.851 51 N CB 0.604 39.105 38.487 0.024 0.000 0.976 51 N HN 0.385 nan 8.380 nan 0.000 0.465 52 D N -1.377 119.071 120.400 0.080 0.000 2.480 52 D HA -0.025 4.614 4.640 -0.000 0.000 0.276 52 D C 1.276 177.658 176.300 0.137 0.000 1.294 52 D CA -0.111 53.938 54.000 0.083 0.000 0.829 52 D CB 0.118 40.964 40.800 0.076 0.000 1.242 52 D HN 0.284 nan 8.370 nan 0.000 0.513 53 Y N 1.211 121.534 120.300 0.038 0.000 2.200 53 Y HA 0.007 4.557 4.550 -0.000 0.000 0.290 53 Y C 2.108 178.099 175.900 0.151 0.000 1.137 53 Y CA 0.817 58.966 58.100 0.081 0.000 1.163 53 Y CB -0.793 37.635 38.460 -0.052 0.000 0.988 53 Y HN -0.173 nan 8.280 nan 0.000 0.518 54 L N -1.026 119.785 121.223 -0.686 0.000 2.043 54 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 54 L C 2.473 179.275 176.870 -0.113 0.000 1.075 54 L CA 2.203 56.754 54.840 -0.481 0.000 0.752 54 L CB -0.711 41.055 42.059 -0.488 0.000 0.891 54 L HN 0.514 nan 8.230 nan 0.000 0.432 55 W N 0.665 121.857 121.300 -0.179 0.000 2.407 55 W HA -0.121 4.539 4.660 -0.000 0.000 0.305 55 W C 2.358 178.795 176.519 -0.137 0.000 1.196 55 W CA 1.258 58.533 57.345 -0.116 0.000 1.311 55 W CB -0.077 29.341 29.460 -0.069 0.000 1.135 55 W HN -0.047 nan 8.180 nan 0.000 0.514 56 I N 0.413 121.002 120.570 0.031 0.000 2.226 56 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 56 I C 2.462 178.224 176.117 -0.592 0.000 1.100 56 I CA 2.037 63.165 61.300 -0.287 0.000 1.374 56 I CB -0.841 36.910 38.000 -0.415 0.000 1.057 56 I HN 0.111 nan 8.210 nan 0.000 0.413 57 E N 1.608 121.536 120.200 -0.453 0.000 2.038 57 E HA -0.289 4.061 4.350 -0.000 0.000 0.195 57 E C 2.265 178.658 176.600 -0.346 0.000 1.000 57 E CA 1.649 57.805 56.400 -0.407 0.000 0.803 57 E CB -0.101 29.615 29.700 0.027 0.000 0.750 57 E HN 0.475 nan 8.360 nan 0.000 0.448 58 A N 1.011 123.638 122.820 -0.320 0.000 1.972 58 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 58 A C 2.070 179.421 177.584 -0.389 0.000 1.169 58 A CA 1.365 53.211 52.037 -0.318 0.000 0.635 58 A CB -0.315 18.497 19.000 -0.314 0.000 0.810 58 A HN 0.087 nan 8.150 nan 0.000 0.446 59 K N -0.981 119.098 120.400 -0.534 0.000 2.296 59 K HA 0.036 4.356 4.320 -0.000 0.000 0.200 59 K C 1.653 178.055 176.600 -0.330 0.000 1.048 59 K CA 0.537 56.524 56.287 -0.501 0.000 0.966 59 K CB -0.314 31.766 32.500 -0.700 0.000 0.754 59 K HN 0.435 nan 8.250 nan 0.000 0.466 60 L N 1.767 122.781 121.223 -0.349 0.000 2.162 60 L HA -0.028 4.311 4.340 -0.000 0.000 0.205 60 L C 1.725 178.467 176.870 -0.214 0.000 1.086 60 L CA 1.593 56.272 54.840 -0.268 0.000 0.778 60 L CB -0.306 41.526 42.059 -0.378 0.000 0.928 60 L HN 0.111 nan 8.230 nan 0.000 0.446 61 E N -0.445 119.616 120.200 -0.230 0.000 2.051 61 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 61 E C 1.897 178.396 176.600 -0.168 0.000 0.991 61 E CA 1.436 57.721 56.400 -0.192 0.000 0.799 61 E CB -0.153 29.434 29.700 -0.189 0.000 0.748 61 E HN 0.562 nan 8.360 nan 0.000 0.449 62 E N 0.773 120.868 120.200 -0.176 0.000 2.147 62 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 62 E C 2.016 178.545 176.600 -0.118 0.000 1.005 62 E CA 1.245 57.559 56.400 -0.144 0.000 0.810 62 E CB -0.039 29.564 29.700 -0.160 0.000 0.736 62 E HN -0.046 nan 8.360 nan 0.000 0.460 63 K N 0.825 121.153 120.400 -0.120 0.000 2.076 63 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 63 K C 1.929 178.472 176.600 -0.094 0.000 1.051 63 K CA 0.805 57.036 56.287 -0.092 0.000 0.949 63 K CB -0.359 32.094 32.500 -0.078 0.000 0.726 63 K HN -0.042 nan 8.250 nan 0.000 0.443 64 V N 1.227 121.071 119.914 -0.116 0.000 2.343 64 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 64 V C 2.361 178.367 176.094 -0.146 0.000 1.051 64 V CA 1.959 64.176 62.300 -0.137 0.000 1.036 64 V CB -0.939 30.782 31.823 -0.169 0.000 0.654 64 V HN 0.455 nan 8.190 nan 0.000 0.451 65 A N -0.207 122.537 122.820 -0.127 0.000 1.877 65 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 65 A C 2.407 179.960 177.584 -0.052 0.000 1.186 65 A CA 2.157 54.142 52.037 -0.087 0.000 0.620 65 A CB -0.736 18.223 19.000 -0.067 0.000 0.822 65 A HN 0.329 nan 8.150 nan 0.000 0.443 66 V N 0.096 119.971 119.914 -0.065 0.000 2.343 66 V HA -0.262 3.857 4.120 -0.000 0.000 0.247 66 V C 2.582 178.640 176.094 -0.061 0.000 1.051 66 V CA 2.011 64.276 62.300 -0.059 0.000 1.036 66 V CB -0.754 31.034 31.823 -0.058 0.000 0.654 66 V HN 0.568 nan 8.190 nan 0.000 0.451 67 L N -0.039 121.141 121.223 -0.071 0.000 2.046 67 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 67 L C 2.550 179.364 176.870 -0.094 0.000 1.077 67 L CA 2.085 56.885 54.840 -0.066 0.000 0.747 67 L CB -0.610 41.410 42.059 -0.066 0.000 0.896 67 L HN 0.340 nan 8.230 nan 0.000 0.432 68 K N 0.622 120.921 120.400 -0.168 0.000 2.211 68 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 68 K C 2.023 178.551 176.600 -0.121 0.000 1.050 68 K CA 1.205 57.288 56.287 -0.339 0.000 0.945 68 K CB -0.047 32.167 32.500 -0.477 0.000 0.732 68 K HN 0.226 nan 8.250 nan 0.000 0.451 69 A N 0.978 123.787 122.820 -0.018 0.000 1.968 69 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 69 A C 2.005 179.558 177.584 -0.052 0.000 1.169 69 A CA 1.061 53.052 52.037 -0.078 0.000 0.638 69 A CB -0.277 18.621 19.000 -0.170 0.000 0.812 69 A HN 0.314 nan 8.150 nan 0.000 0.446 70 R N -1.119 119.368 120.500 -0.022 0.000 2.200 70 R HA 0.165 4.505 4.340 -0.000 0.000 0.208 70 R C 2.100 178.440 176.300 0.066 0.000 1.033 70 R CA 0.796 56.899 56.100 0.005 0.000 1.000 70 R CB -0.077 30.220 30.300 -0.006 0.000 0.906 70 R HN 0.498 nan 8.270 nan 0.000 0.462 71 A N 0.254 123.147 122.820 0.122 0.000 1.956 71 A HA 0.146 4.466 4.320 -0.000 0.000 0.212 71 A C 0.223 178.066 177.584 0.432 0.000 1.188 71 A CA 0.275 52.457 52.037 0.242 0.000 0.675 71 A CB 0.209 19.370 19.000 0.268 0.000 0.845 71 A HN 0.014 nan 8.150 nan 0.000 0.455 72 F N 1.610 121.604 119.950 0.074 0.000 2.384 72 F HA 0.349 4.876 4.527 -0.000 0.000 0.338 72 F C 0.708 176.556 175.800 0.081 0.000 1.103 72 F CA -2.020 56.040 58.000 0.099 0.000 1.157 72 F CB 0.430 39.536 39.000 0.176 0.000 1.167 72 F HN 0.366 nan 8.300 nan 0.000 0.529 73 N N 0.654 119.463 118.700 0.180 0.000 2.381 73 N HA 0.064 4.804 4.740 -0.000 0.000 0.254 73 N C 0.519 176.128 175.510 0.165 0.000 1.264 73 N CA -0.356 52.763 53.050 0.115 0.000 0.942 73 N CB 0.265 38.785 38.487 0.054 0.000 1.190 73 N HN 0.617 nan 8.380 nan 0.000 0.495 74 E N -0.743 119.526 120.200 0.114 0.000 2.171 74 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 74 E C 1.397 178.104 176.600 0.179 0.000 0.997 74 E CA 1.223 57.703 56.400 0.133 0.000 0.810 74 E CB -0.105 29.640 29.700 0.074 0.000 0.738 74 E HN 0.430 nan 8.360 nan 0.000 0.467 75 V N 1.619 121.629 119.914 0.160 0.000 2.323 75 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 75 V C 1.716 177.942 176.094 0.220 0.000 1.041 75 V CA 1.851 64.277 62.300 0.211 0.000 1.025 75 V CB -0.338 31.586 31.823 0.168 0.000 0.656 75 V HN 0.197 nan 8.190 nan 0.000 0.451 76 D N -0.516 119.974 120.400 0.151 0.000 2.178 76 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 76 D C 1.883 178.372 176.300 0.314 0.000 0.980 76 D CA 1.186 55.248 54.000 0.103 0.000 0.842 76 D CB -0.238 40.430 40.800 -0.220 0.000 0.948 76 D HN 0.471 nan 8.370 nan 0.000 0.472 77 F N 1.753 121.850 119.950 0.246 0.000 2.171 77 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 77 F C 2.230 178.061 175.800 0.051 0.000 1.090 77 F CA 1.235 59.361 58.000 0.210 0.000 1.293 77 F CB 0.202 39.269 39.000 0.111 0.000 1.013 77 F HN -0.204 nan 8.300 nan 0.000 0.486 78 R N -1.354 119.150 120.500 0.006 0.000 2.161 78 R HA -0.016 4.324 4.340 -0.000 0.000 0.213 78 R C 1.139 177.152 176.300 -0.478 0.000 1.055 78 R CA 1.154 57.072 56.100 -0.303 0.000 0.996 78 R CB -0.257 29.761 30.300 -0.469 0.000 0.901 78 R HN 0.439 nan 8.270 nan 0.000 0.456 79 H N -0.918 118.206 119.070 0.091 0.000 3.170 79 H HA 0.318 4.874 4.556 -0.000 0.000 0.264 79 H C 0.071 175.322 175.328 -0.129 0.000 1.113 79 H CA -0.086 55.951 56.048 -0.018 0.000 1.194 79 H CB 1.082 30.860 29.762 0.026 0.000 1.553 79 H HN -0.043 nan 8.280 nan 0.000 0.538 80 K N 1.541 121.972 120.400 0.053 0.000 2.185 80 K HA 0.323 4.643 4.320 -0.000 0.000 0.240 80 K C 0.316 176.978 176.600 0.104 0.000 0.983 80 K CA -0.490 55.843 56.287 0.075 0.000 0.873 80 K CB 1.907 34.466 32.500 0.098 0.000 1.118 80 K HN 0.043 nan 8.250 nan 0.000 0.441 81 T N -2.237 112.390 114.554 0.123 0.000 2.881 81 T HA 0.304 4.654 4.350 -0.000 0.000 0.278 81 T C 1.173 175.934 174.700 0.102 0.000 0.982 81 T CA -0.524 61.616 62.100 0.068 0.000 0.989 81 T CB 1.474 70.429 68.868 0.145 0.000 1.058 81 T HN 0.551 nan 8.240 nan 0.000 0.529 82 A N -0.033 122.663 122.820 -0.205 0.000 2.125 82 A HA 0.125 4.445 4.320 -0.000 0.000 0.219 82 A C 1.652 179.177 177.584 -0.099 0.000 1.156 82 A CA 0.822 52.664 52.037 -0.324 0.000 0.671 82 A CB -1.131 17.521 19.000 -0.580 0.000 0.794 82 A HN 0.844 nan 8.150 nan 0.000 0.459 83 F N -1.249 118.779 119.950 0.129 0.000 2.789 83 F HA 0.291 4.818 4.527 -0.000 0.000 0.300 83 F C 1.918 177.801 175.800 0.137 0.000 1.132 83 F CA 0.476 58.546 58.000 0.116 0.000 1.404 83 F CB 0.344 39.389 39.000 0.076 0.000 1.114 83 F HN 0.397 nan 8.300 nan 0.000 0.584 84 G N 0.611 109.603 108.800 0.320 0.000 2.175 84 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 84 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 84 G C 0.001 174.977 174.900 0.127 0.000 0.982 84 G CA -0.344 44.861 45.100 0.174 0.000 0.641 84 G HN 0.375 nan 8.290 nan 0.000 0.527 85 E N 0.419 120.727 120.200 0.181 0.000 2.390 85 E HA 0.403 4.753 4.350 -0.000 0.000 0.261 85 E C -0.243 176.392 176.600 0.058 0.000 1.076 85 E CA -0.259 56.220 56.400 0.131 0.000 0.905 85 E CB 0.716 30.538 29.700 0.203 0.000 0.984 85 E HN 0.291 nan 8.360 nan 0.000 0.427 86 D N 0.759 121.166 120.400 0.012 0.000 2.336 86 D HA 0.155 4.795 4.640 -0.000 0.000 0.249 86 D C 0.642 176.871 176.300 -0.117 0.000 1.213 86 D CA 0.106 54.078 54.000 -0.046 0.000 0.870 86 D CB 0.893 41.670 40.800 -0.038 0.000 1.076 86 D HN 0.486 nan 8.370 nan 0.000 0.483 87 A N 5.022 127.697 122.820 -0.241 0.000 1.884 87 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 87 A C 2.023 179.346 177.584 -0.435 0.000 1.197 87 A CA 1.654 53.420 52.037 -0.452 0.000 0.637 87 A CB -0.510 17.919 19.000 -0.952 0.000 0.827 87 A HN 0.689 nan 8.150 nan 0.000 0.450 88 K N -0.466 119.679 120.400 -0.424 0.000 2.057 88 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 88 K C 2.286 178.880 176.600 -0.009 0.000 1.049 88 K CA 1.585 57.851 56.287 -0.035 0.000 0.931 88 K CB -0.198 32.371 32.500 0.115 0.000 0.714 88 K HN 0.463 nan 8.250 nan 0.000 0.440 89 S N 0.468 116.142 115.700 -0.044 0.000 2.356 89 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 89 S C 1.945 176.524 174.600 -0.035 0.000 1.032 89 S CA 1.376 59.560 58.200 -0.026 0.000 1.005 89 S CB -0.204 62.983 63.200 -0.021 0.000 0.867 89 S HN 0.128 nan 8.310 nan 0.000 0.449 90 V N 1.830 121.705 119.914 -0.064 0.000 2.407 90 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 90 V C 2.201 178.246 176.094 -0.082 0.000 1.055 90 V CA 1.476 63.712 62.300 -0.108 0.000 1.049 90 V CB -0.649 31.012 31.823 -0.271 0.000 0.662 90 V HN 0.339 nan 8.190 nan 0.000 0.455 91 L N 0.517 121.721 121.223 -0.032 0.000 1.961 91 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 91 L C 2.197 179.017 176.870 -0.084 0.000 1.072 91 L CA 2.254 57.080 54.840 -0.023 0.000 0.749 91 L CB -0.979 41.138 42.059 0.096 0.000 0.889 91 L HN 0.291 nan 8.230 nan 0.000 0.432 92 D N -0.133 120.245 120.400 -0.037 0.000 2.106 92 D HA -0.189 4.451 4.640 -0.000 0.000 0.191 92 D C 2.110 178.374 176.300 -0.060 0.000 0.997 92 D CA 1.611 55.584 54.000 -0.045 0.000 0.834 92 D CB -0.903 39.887 40.800 -0.018 0.000 0.956 92 D HN 0.546 nan 8.370 nan 0.000 0.448 93 G N -0.084 108.689 108.800 -0.046 0.000 2.476 93 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 93 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 93 G C 1.720 176.589 174.900 -0.052 0.000 1.164 93 G CA 1.746 46.825 45.100 -0.035 0.000 0.768 93 G HN 0.274 nan 8.290 nan 0.000 0.560 94 T N 0.511 115.012 114.554 -0.090 0.000 2.777 94 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 94 T C 2.514 177.099 174.700 -0.192 0.000 1.040 94 T CA 1.048 63.066 62.100 -0.135 0.000 1.141 94 T CB -0.197 68.524 68.868 -0.245 0.000 0.868 94 T HN 0.059 nan 8.240 nan 0.000 0.444 95 V N 1.698 121.483 119.914 -0.214 0.000 2.407 95 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 95 V C 2.866 178.890 176.094 -0.117 0.000 1.055 95 V CA 1.589 63.773 62.300 -0.193 0.000 1.049 95 V CB -1.122 30.599 31.823 -0.170 0.000 0.662 95 V HN 0.522 nan 8.190 nan 0.000 0.455 96 A N -0.254 122.515 122.820 -0.084 0.000 1.940 96 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 96 A C 2.274 179.833 177.584 -0.043 0.000 1.176 96 A CA 2.083 54.088 52.037 -0.053 0.000 0.631 96 A CB -0.406 18.572 19.000 -0.037 0.000 0.814 96 A HN 0.567 nan 8.150 nan 0.000 0.446 97 K N -1.604 118.770 120.400 -0.044 0.000 2.057 97 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 97 K C 2.049 178.633 176.600 -0.028 0.000 1.050 97 K CA 1.526 57.800 56.287 -0.022 0.000 0.935 97 K CB -0.239 32.258 32.500 -0.005 0.000 0.715 97 K HN 0.466 nan 8.250 nan 0.000 0.439 98 M N 1.673 121.237 119.600 -0.061 0.000 2.117 98 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 98 M C 1.154 177.426 176.300 -0.046 0.000 1.065 98 M CA 1.684 56.946 55.300 -0.063 0.000 1.114 98 M CB -0.165 32.361 32.600 -0.123 0.000 1.361 98 M HN -0.007 nan 8.290 nan 0.000 0.408 99 N N 0.108 118.777 118.700 -0.052 0.000 2.512 99 N HA 0.059 4.799 4.740 -0.000 0.000 0.183 99 N C 1.151 176.648 175.510 -0.022 0.000 1.073 99 N CA 1.194 54.221 53.050 -0.038 0.000 0.911 99 N CB -0.230 38.232 38.487 -0.043 0.000 0.964 99 N HN 0.530 nan 8.380 nan 0.000 0.447 100 A N -0.110 122.700 122.820 -0.016 0.000 2.303 100 A HA 0.485 4.805 4.320 -0.000 0.000 0.217 100 A C 0.979 178.566 177.584 0.005 0.000 1.205 100 A CA -0.133 51.901 52.037 -0.005 0.000 0.875 100 A CB -0.046 18.952 19.000 -0.003 0.000 0.910 100 A HN 0.181 nan 8.150 nan 0.000 0.501 101 A N 0.570 123.393 122.820 0.005 0.000 2.565 101 A HA 0.227 4.547 4.320 -0.000 0.000 0.237 101 A C 0.883 178.482 177.584 0.024 0.000 1.053 101 A CA 0.438 52.486 52.037 0.020 0.000 0.755 101 A CB 0.070 19.082 19.000 0.019 0.000 0.980 101 A HN 0.461 nan 8.150 nan 0.000 0.506 102 K N 0.384 120.807 120.400 0.038 0.000 2.393 102 K HA 0.123 4.443 4.320 -0.000 0.000 0.193 102 K C -0.577 176.056 176.600 0.055 0.000 1.026 102 K CA 1.032 57.344 56.287 0.042 0.000 1.064 102 K CB 0.080 32.608 32.500 0.046 0.000 0.833 102 K HN 0.983 nan 8.250 nan 0.000 0.521 103 D N -2.119 118.317 120.400 0.060 0.000 2.808 103 D HA -0.059 4.581 4.640 -0.000 0.000 0.294 103 D C 0.104 176.412 176.300 0.014 0.000 1.278 103 D CA -0.926 53.109 54.000 0.058 0.000 0.756 103 D CB 0.499 41.382 40.800 0.140 0.000 1.271 103 D HN -0.109 nan 8.370 nan 0.000 0.425 104 K N -0.425 119.915 120.400 -0.100 0.000 2.147 104 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 104 K C 0.884 177.329 176.600 -0.257 0.000 1.049 104 K CA 0.972 57.114 56.287 -0.243 0.000 0.936 104 K CB -0.311 31.929 32.500 -0.432 0.000 0.722 104 K HN 0.532 nan 8.250 nan 0.000 0.446 105 W N 2.015 123.341 121.300 0.044 0.000 2.519 105 W HA 0.042 4.702 4.660 0.000 0.000 0.266 105 W C 2.208 178.762 176.519 0.059 0.000 1.253 105 W CA 0.577 57.954 57.345 0.053 0.000 1.274 105 W CB 0.084 29.563 29.460 0.032 0.000 1.114 105 W HN 0.266 nan 8.180 nan 0.000 0.596 106 E N 0.397 120.729 120.200 0.219 0.000 2.086 106 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 106 E C 2.347 179.018 176.600 0.118 0.000 0.975 106 E CA 0.985 57.475 56.400 0.151 0.000 0.813 106 E CB -0.162 29.606 29.700 0.113 0.000 0.768 106 E HN 0.116 nan 8.360 nan 0.000 0.457 107 A N 2.007 124.875 122.820 0.080 0.000 1.877 107 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 107 A C 2.040 179.693 177.584 0.114 0.000 1.186 107 A CA 1.966 54.044 52.037 0.068 0.000 0.620 107 A CB -0.851 18.163 19.000 0.024 0.000 0.822 107 A HN 0.522 nan 8.150 nan 0.000 0.443 108 E N -0.300 119.964 120.200 0.106 0.000 2.160 108 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 108 E C 1.616 178.363 176.600 0.246 0.000 0.991 108 E CA 1.393 57.880 56.400 0.145 0.000 0.810 108 E CB -0.230 29.540 29.700 0.115 0.000 0.742 108 E HN 0.457 nan 8.360 nan 0.000 0.466 109 K N 0.622 121.179 120.400 0.261 0.000 2.103 109 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 109 K C 2.250 178.996 176.600 0.244 0.000 1.052 109 K CA 0.961 57.418 56.287 0.284 0.000 0.945 109 K CB -0.156 32.457 32.500 0.189 0.000 0.722 109 K HN 0.336 nan 8.250 nan 0.000 0.443 110 I N 0.474 121.163 120.570 0.198 0.000 2.163 110 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 110 I C 2.706 178.970 176.117 0.246 0.000 1.081 110 I CA 1.185 62.592 61.300 0.179 0.000 1.353 110 I CB -0.452 37.605 38.000 0.095 0.000 1.054 110 I HN 0.221 nan 8.210 nan 0.000 0.407 111 H N 1.696 120.839 119.070 0.122 0.000 2.253 111 H HA -0.165 4.391 4.556 -0.000 0.000 0.296 111 H C 2.312 177.777 175.328 0.228 0.000 1.074 111 H CA 2.105 58.234 56.048 0.135 0.000 1.263 111 H CB -0.378 29.424 29.762 0.068 0.000 1.363 111 H HN 0.226 nan 8.280 nan 0.000 0.489 112 I N -0.087 120.694 120.570 0.352 0.000 2.151 112 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 112 I C 2.849 179.139 176.117 0.289 0.000 1.080 112 I CA 1.457 62.902 61.300 0.242 0.000 1.339 112 I CB -0.740 37.353 38.000 0.154 0.000 1.039 112 I HN 0.324 nan 8.210 nan 0.000 0.409 113 G N 0.376 109.362 108.800 0.310 0.000 2.422 113 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 113 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 113 G C 1.594 176.696 174.900 0.337 0.000 1.146 113 G CA 0.438 45.703 45.100 0.276 0.000 0.769 113 G HN 0.354 nan 8.290 nan 0.000 0.547 114 F N 1.619 121.735 119.950 0.277 0.000 2.171 114 F HA 0.006 4.533 4.527 -0.000 0.000 0.300 114 F C 2.777 178.860 175.800 0.473 0.000 1.090 114 F CA 1.426 59.655 58.000 0.382 0.000 1.293 114 F CB -0.070 39.072 39.000 0.237 0.000 1.013 114 F HN 0.006 nan 8.300 nan 0.000 0.486 115 R N -0.070 120.680 120.500 0.416 0.000 2.062 115 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 115 R C 2.275 178.668 176.300 0.155 0.000 1.136 115 R CA 1.734 58.057 56.100 0.372 0.000 0.948 115 R CB -0.710 29.822 30.300 0.386 0.000 0.845 115 R HN 0.402 nan 8.270 nan 0.000 0.430 116 Q N -0.087 119.791 119.800 0.131 0.000 2.152 116 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 116 Q C 1.998 177.981 176.000 -0.028 0.000 0.985 116 Q CA 1.799 57.632 55.803 0.049 0.000 0.863 116 Q CB -0.065 28.707 28.738 0.057 0.000 0.904 116 Q HN 0.377 nan 8.270 nan 0.000 0.422 117 A N -0.655 122.119 122.820 -0.077 0.000 1.924 117 A HA -0.028 4.292 4.320 -0.000 0.000 0.211 117 A C 1.061 178.340 177.584 -0.509 0.000 1.198 117 A CA 0.578 52.429 52.037 -0.309 0.000 0.657 117 A CB -0.119 18.605 19.000 -0.461 0.000 0.852 117 A HN 0.375 nan 8.150 nan 0.000 0.454 118 Y N -0.096 120.103 120.300 -0.169 0.000 2.467 118 Y HA 0.276 4.826 4.550 -0.000 0.000 0.250 118 Y C 0.788 176.360 175.900 -0.546 0.000 1.155 118 Y CA -0.455 57.477 58.100 -0.279 0.000 1.249 118 Y CB 0.212 38.456 38.460 -0.360 0.000 1.146 118 Y HN 0.087 nan 8.280 nan 0.000 0.524 119 K N 2.658 122.713 120.400 -0.575 0.000 2.524 119 K HA 0.021 4.341 4.320 -0.000 0.000 0.279 119 K C -2.580 173.579 176.600 -0.734 0.000 0.993 119 K CA -1.491 54.121 56.287 -1.124 0.000 1.030 119 K CB 0.355 32.534 32.500 -0.534 0.000 0.891 119 K HN -0.059 nan 8.250 nan 0.000 0.488 120 P HA -0.054 nan 4.420 nan 0.000 0.266 120 P C -2.325 174.791 177.300 -0.306 0.000 1.186 120 P CA -0.718 62.142 63.100 -0.401 0.000 0.767 120 P CB 0.166 31.692 31.700 -0.290 0.000 0.820 121 P HA 0.039 nan 4.420 nan 0.000 0.253 121 P C 0.869 177.980 177.300 -0.316 0.000 1.281 121 P CA 0.424 63.366 63.100 -0.264 0.000 0.792 121 P CB -0.134 31.433 31.700 -0.222 0.000 1.193 122 I N -0.842 119.529 120.570 -0.332 0.000 2.130 122 I HA -0.047 4.123 4.170 -0.000 0.000 0.232 122 I C 1.464 177.443 176.117 -0.229 0.000 1.064 122 I CA 1.109 62.196 61.300 -0.356 0.000 1.338 122 I CB -1.061 36.740 38.000 -0.333 0.000 1.084 122 I HN 0.131 nan 8.210 nan 0.000 0.404 123 M N 1.597 121.115 119.600 -0.137 0.000 2.274 123 M HA 0.279 4.759 4.480 -0.000 0.000 0.344 123 M C -2.323 173.935 176.300 -0.069 0.000 1.161 123 M CA -1.427 53.855 55.300 -0.030 0.000 1.126 123 M CB 1.479 34.155 32.600 0.127 0.000 1.522 123 M HN -0.206 nan 8.290 nan 0.000 0.461 124 P HA -0.069 nan 4.420 nan 0.000 0.266 124 P C 0.760 178.122 177.300 0.103 0.000 1.195 124 P CA -0.222 62.855 63.100 -0.037 0.000 0.768 124 P CB 0.391 32.122 31.700 0.052 0.000 0.838 125 V N 0.630 120.572 119.914 0.046 0.000 2.469 125 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 125 V C 1.675 177.868 176.094 0.165 0.000 1.064 125 V CA 1.863 64.238 62.300 0.125 0.000 1.066 125 V CB -1.214 30.651 31.823 0.070 0.000 0.667 125 V HN 0.382 nan 8.190 nan 0.000 0.461 126 N N 0.385 119.142 118.700 0.096 0.000 2.069 126 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 126 N C 1.773 177.267 175.510 -0.027 0.000 1.031 126 N CA 2.409 55.454 53.050 -0.009 0.000 0.852 126 N CB -0.585 37.824 38.487 -0.129 0.000 1.018 126 N HN 0.708 nan 8.380 nan 0.000 0.423 127 Y N -0.470 119.893 120.300 0.106 0.000 2.314 127 Y HA -0.051 4.499 4.550 -0.000 0.000 0.293 127 Y C 2.154 178.167 175.900 0.189 0.000 1.129 127 Y CA 0.458 58.631 58.100 0.122 0.000 1.201 127 Y CB -0.513 38.019 38.460 0.121 0.000 0.999 127 Y HN -0.013 nan 8.280 nan 0.000 0.541 128 F N 0.161 120.257 119.950 0.244 0.000 2.146 128 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 128 F C 1.820 177.749 175.800 0.215 0.000 1.096 128 F CA 1.449 59.596 58.000 0.243 0.000 1.275 128 F CB -0.418 38.657 39.000 0.125 0.000 1.008 128 F HN -0.079 nan 8.300 nan 0.000 0.480 129 L N -0.502 120.809 121.223 0.147 0.000 2.217 129 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 129 L C 2.086 178.935 176.870 -0.034 0.000 1.107 129 L CA 1.093 55.951 54.840 0.030 0.000 0.783 129 L CB -0.714 41.396 42.059 0.084 0.000 0.919 129 L HN 0.099 nan 8.230 nan 0.000 0.442 130 D N 0.424 120.812 120.400 -0.020 0.000 2.144 130 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 130 D C 2.044 178.283 176.300 -0.101 0.000 0.978 130 D CA 1.381 55.348 54.000 -0.055 0.000 0.833 130 D CB 0.150 40.917 40.800 -0.053 0.000 0.961 130 D HN 0.248 nan 8.370 nan 0.000 0.470 131 G N 0.609 109.337 108.800 -0.119 0.000 2.404 131 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 131 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 131 G C 1.614 176.313 174.900 -0.335 0.000 1.174 131 G CA 0.428 45.358 45.100 -0.284 0.000 0.780 131 G HN 0.188 nan 8.290 nan 0.000 0.537 132 E N 0.355 120.396 120.200 -0.264 0.000 2.070 132 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 132 E C 2.453 178.991 176.600 -0.102 0.000 1.004 132 E CA 1.010 57.316 56.400 -0.156 0.000 0.805 132 E CB -0.340 29.314 29.700 -0.077 0.000 0.744 132 E HN 0.533 nan 8.360 nan 0.000 0.451 133 R N 0.770 121.213 120.500 -0.094 0.000 2.083 133 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 133 R C 2.210 178.454 176.300 -0.093 0.000 1.137 133 R CA 1.898 57.957 56.100 -0.069 0.000 0.951 133 R CB -0.080 30.185 30.300 -0.059 0.000 0.851 133 R HN 0.202 nan 8.270 nan 0.000 0.434 134 Q N 0.192 119.906 119.800 -0.143 0.000 2.033 134 Q HA -0.028 4.312 4.340 -0.000 0.000 0.196 134 Q C 2.362 178.249 176.000 -0.189 0.000 0.970 134 Q CA 1.449 57.159 55.803 -0.154 0.000 0.828 134 Q CB -0.014 28.622 28.738 -0.170 0.000 0.895 134 Q HN 0.347 nan 8.270 nan 0.000 0.440 135 L N -0.046 120.984 121.223 -0.321 0.000 2.042 135 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 135 L C 2.377 179.129 176.870 -0.197 0.000 1.076 135 L CA 1.226 55.819 54.840 -0.413 0.000 0.749 135 L CB -0.861 40.671 42.059 -0.879 0.000 0.893 135 L HN 0.370 nan 8.230 nan 0.000 0.432 136 G N -0.876 107.889 108.800 -0.058 0.000 2.422 136 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 136 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 136 G C 1.568 176.499 174.900 0.051 0.000 1.140 136 G CA 1.161 46.364 45.100 0.172 0.000 0.775 136 G HN 0.271 nan 8.290 nan 0.000 0.545 137 T N 0.589 115.138 114.554 -0.008 0.000 2.622 137 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 137 T C 2.450 177.138 174.700 -0.020 0.000 1.047 137 T CA 1.586 63.674 62.100 -0.020 0.000 1.159 137 T CB -0.138 68.707 68.868 -0.037 0.000 0.863 137 T HN 0.251 nan 8.240 nan 0.000 0.422 138 R N 0.840 121.322 120.500 -0.030 0.000 2.096 138 R HA 0.006 4.346 4.340 -0.000 0.000 0.235 138 R C 2.212 178.505 176.300 -0.013 0.000 1.127 138 R CA 1.014 57.098 56.100 -0.027 0.000 0.968 138 R CB -1.028 29.247 30.300 -0.041 0.000 0.861 138 R HN 0.329 nan 8.270 nan 0.000 0.440 139 L N -0.038 121.194 121.223 0.014 0.000 2.012 139 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 139 L C 2.013 178.877 176.870 -0.010 0.000 1.073 139 L CA 1.985 56.841 54.840 0.027 0.000 0.748 139 L CB -0.365 41.763 42.059 0.114 0.000 0.891 139 L HN 0.298 nan 8.230 nan 0.000 0.431 140 M N -1.146 118.450 119.600 -0.008 0.000 2.175 140 M HA -0.181 4.299 4.480 -0.000 0.000 0.264 140 M C 2.122 178.402 176.300 -0.033 0.000 1.063 140 M CA 1.604 56.887 55.300 -0.028 0.000 1.119 140 M CB -0.391 32.191 32.600 -0.030 0.000 1.377 140 M HN 0.294 nan 8.290 nan 0.000 0.415 141 E N 0.547 120.732 120.200 -0.026 0.000 2.085 141 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 141 E C 1.973 178.558 176.600 -0.025 0.000 0.994 141 E CA 1.158 57.543 56.400 -0.024 0.000 0.801 141 E CB -0.161 29.526 29.700 -0.021 0.000 0.743 141 E HN 0.504 nan 8.360 nan 0.000 0.453 142 L N 0.018 121.221 121.223 -0.033 0.000 2.131 142 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 142 L C 2.548 179.379 176.870 -0.066 0.000 1.087 142 L CA 0.820 55.633 54.840 -0.045 0.000 0.767 142 L CB -0.198 41.829 42.059 -0.053 0.000 0.917 142 L HN 0.020 nan 8.230 nan 0.000 0.441 143 R N 0.024 120.481 120.500 -0.071 0.000 2.062 143 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 143 R C 1.656 177.976 176.300 0.033 0.000 1.128 143 R CA 1.015 57.074 56.100 -0.069 0.000 0.960 143 R CB -0.184 30.077 30.300 -0.065 0.000 0.855 143 R HN 0.340 nan 8.270 nan 0.000 0.432 144 N N 0.975 119.684 118.700 0.014 0.000 2.575 144 N HA -0.070 4.670 4.740 -0.000 0.000 0.192 144 N C -0.169 175.365 175.510 0.040 0.000 1.200 144 N CA 0.341 53.396 53.050 0.009 0.000 0.897 144 N CB 0.031 38.465 38.487 -0.089 0.000 0.990 144 N HN 0.050 nan 8.380 nan 0.000 0.449 145 L N 1.776 123.022 121.223 0.039 0.000 2.305 145 L HA 0.176 4.516 4.340 -0.000 0.000 0.281 145 L C 0.322 177.229 176.870 0.061 0.000 1.085 145 L CA 0.039 54.903 54.840 0.039 0.000 0.813 145 L CB 0.390 42.460 42.059 0.018 0.000 1.157 145 L HN 0.117 nan 8.230 nan 0.000 0.436 146 N N 3.292 122.040 118.700 0.080 0.000 2.696 146 N HA -0.360 4.380 4.740 -0.000 0.000 0.249 146 N C 0.909 176.473 175.510 0.090 0.000 1.090 146 N CA 1.304 54.411 53.050 0.094 0.000 0.716 146 N CB -1.535 36.989 38.487 0.062 0.000 1.020 146 N HN 0.789 nan 8.380 nan 0.000 0.548 147 Y N -0.004 120.249 120.300 -0.078 0.000 2.172 147 Y HA -0.323 4.227 4.550 -0.000 0.000 0.280 147 Y C 1.531 177.220 175.900 -0.352 0.000 1.209 147 Y CA 2.196 60.138 58.100 -0.265 0.000 1.171 147 Y CB -0.253 37.947 38.460 -0.432 0.000 0.965 147 Y HN 0.388 nan 8.280 nan 0.000 0.520 148 Y N -1.539 118.806 120.300 0.075 0.000 2.458 148 Y HA 0.095 4.645 4.550 -0.000 0.000 0.256 148 Y C 1.687 177.583 175.900 -0.007 0.000 1.159 148 Y CA 0.054 58.156 58.100 0.003 0.000 1.261 148 Y CB -0.078 38.426 38.460 0.075 0.000 1.119 148 Y HN 0.003 nan 8.280 nan 0.000 0.524 149 D N 0.064 120.536 120.400 0.120 0.000 2.221 149 D HA -0.094 4.546 4.640 -0.000 0.000 0.204 149 D C 0.388 176.718 176.300 0.050 0.000 0.982 149 D CA 1.225 55.274 54.000 0.082 0.000 0.857 149 D CB -0.157 40.683 40.800 0.066 0.000 0.934 149 D HN 0.089 nan 8.370 nan 0.000 0.475 150 T N 2.225 116.792 114.554 0.021 0.000 2.744 150 T HA 0.361 4.711 4.350 -0.000 0.000 0.291 150 T C -2.357 172.353 174.700 0.017 0.000 0.957 150 T CA -1.472 60.640 62.100 0.020 0.000 1.002 150 T CB 1.784 70.666 68.868 0.025 0.000 0.919 150 T HN -0.133 nan 8.240 nan 0.000 0.468 151 P HA 0.167 nan 4.420 nan 0.000 0.267 151 P C 1.015 178.325 177.300 0.016 0.000 1.200 151 P CA -0.300 62.814 63.100 0.023 0.000 0.772 151 P CB 0.578 32.290 31.700 0.020 0.000 0.855 152 L N 1.552 122.785 121.223 0.017 0.000 2.081 152 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 152 L C 2.068 178.944 176.870 0.010 0.000 1.080 152 L CA 1.774 56.621 54.840 0.013 0.000 0.754 152 L CB -0.631 41.437 42.059 0.016 0.000 0.893 152 L HN 0.524 nan 8.230 nan 0.000 0.433 153 E N -0.316 119.888 120.200 0.007 0.000 2.110 153 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 153 E C 2.053 178.652 176.600 -0.001 0.000 0.988 153 E CA 1.454 57.855 56.400 0.001 0.000 0.804 153 E CB -0.053 29.646 29.700 -0.002 0.000 0.745 153 E HN 0.523 nan 8.360 nan 0.000 0.458 154 E N 0.610 120.812 120.200 0.003 0.000 2.122 154 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 154 E C 2.088 178.693 176.600 0.008 0.000 0.977 154 E CA 0.118 56.518 56.400 0.000 0.000 0.820 154 E CB 0.125 29.828 29.700 0.006 0.000 0.770 154 E HN 0.094 nan 8.360 nan 0.000 0.462 155 L N 1.410 122.648 121.223 0.026 0.000 2.131 155 L HA -0.094 4.245 4.340 -0.000 0.000 0.210 155 L C 2.132 179.034 176.870 0.053 0.000 1.092 155 L CA 1.532 56.407 54.840 0.059 0.000 0.759 155 L CB -0.191 41.893 42.059 0.041 0.000 0.903 155 L HN 0.010 nan 8.230 nan 0.000 0.435 156 R N -0.544 119.971 120.500 0.024 0.000 2.075 156 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 156 R C 2.223 178.519 176.300 -0.007 0.000 1.126 156 R CA 1.568 57.678 56.100 0.018 0.000 0.963 156 R CB -0.276 30.029 30.300 0.009 0.000 0.858 156 R HN 0.364 nan 8.270 nan 0.000 0.435 157 K N 0.500 120.884 120.400 -0.027 0.000 2.097 157 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 157 K C 2.202 178.733 176.600 -0.116 0.000 1.050 157 K CA 1.263 57.515 56.287 -0.059 0.000 0.938 157 K CB -0.019 32.448 32.500 -0.056 0.000 0.718 157 K HN 0.209 nan 8.250 nan 0.000 0.442 158 Q N 0.395 120.113 119.800 -0.137 0.000 2.020 158 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 158 Q C 2.173 177.915 176.000 -0.431 0.000 0.982 158 Q CA 1.502 57.101 55.803 -0.340 0.000 0.838 158 Q CB -0.046 28.549 28.738 -0.240 0.000 0.899 158 Q HN 0.046 nan 8.270 nan 0.000 0.423 159 R N 0.040 120.475 120.500 -0.108 0.000 2.120 159 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 159 R C 0.619 176.910 176.300 -0.014 0.000 1.123 159 R CA 1.531 57.665 56.100 0.058 0.000 0.975 159 R CB -0.532 29.875 30.300 0.178 0.000 0.866 159 R HN 0.360 nan 8.270 nan 0.000 0.446 160 G N -0.013 108.755 108.800 -0.054 0.000 2.248 160 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.252 160 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.252 160 G C 0.066 174.962 174.900 -0.007 0.000 1.085 160 G CA 0.200 45.270 45.100 -0.049 0.000 0.845 160 G HN 0.587 nan 8.290 nan 0.000 0.494 161 V N -2.926 116.992 119.914 0.008 0.000 3.336 161 V HA 0.805 4.925 4.120 -0.000 0.000 0.304 161 V C 0.855 176.951 176.094 0.004 0.000 1.073 161 V CA -0.936 61.375 62.300 0.017 0.000 1.074 161 V CB 1.601 33.440 31.823 0.026 0.000 1.161 161 V HN 0.498 nan 8.190 nan 0.000 0.460 162 R N 1.074 121.577 120.500 0.005 0.000 2.320 162 R HA 0.516 4.856 4.340 -0.000 0.000 0.319 162 R C -1.419 174.884 176.300 0.006 0.000 0.969 162 R CA -0.543 55.558 56.100 0.002 0.000 0.857 162 R CB 1.465 31.766 30.300 0.001 0.000 1.160 162 R HN 0.747 nan 8.270 nan 0.000 0.491 163 V N 6.156 126.073 119.914 0.004 0.000 2.421 163 V HA -0.014 4.106 4.120 -0.000 0.000 0.271 163 V C 1.367 177.471 176.094 0.016 0.000 1.031 163 V CA 0.058 62.362 62.300 0.007 0.000 1.032 163 V CB 1.017 32.838 31.823 -0.003 0.000 1.009 163 V HN 0.634 nan 8.190 nan 0.000 0.477 164 V N 3.929 123.862 119.914 0.033 0.000 2.426 164 V HA 0.067 4.187 4.120 -0.000 0.000 0.242 164 V C 0.766 176.930 176.094 0.116 0.000 1.036 164 V CA 1.188 63.523 62.300 0.057 0.000 1.044 164 V CB -0.255 31.600 31.823 0.053 0.000 0.688 164 V HN 0.947 nan 8.190 nan 0.000 0.462 165 H N -0.975 118.093 119.070 -0.003 0.000 3.046 165 H HA 0.586 5.142 4.556 -0.000 0.000 0.363 165 H C -2.211 173.117 175.328 0.001 0.000 1.203 165 H CA -0.619 55.428 56.048 -0.001 0.000 1.169 165 H CB 2.272 32.033 29.762 -0.002 0.000 1.851 165 H HN 0.102 nan 8.280 nan 0.000 0.546 166 L N 2.806 123.576 121.223 -0.755 0.000 2.434 166 L HA 0.422 4.762 4.340 -0.000 0.000 0.260 166 L C -0.511 176.054 176.870 -0.509 0.000 0.983 166 L CA -0.388 54.182 54.840 -0.450 0.000 0.820 166 L CB 2.295 44.224 42.059 -0.217 0.000 1.361 166 L HN 0.744 nan 8.230 nan 0.000 0.410 167 Q N 0.000 119.671 119.800 -0.214 0.000 2.315 167 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 167 Q CA 0.000 55.745 55.803 -0.096 0.000 1.022 167 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 167 Q HN 0.000 nan 8.270 nan 0.000 0.481