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 1xmg_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 VVHLQS 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 -0.016 0.000 0.988 3 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 3 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 4 L N 3.126 124.337 121.223 -0.021 0.000 2.913 4 L HA 0.380 4.720 4.340 -0.000 0.000 0.283 4 L C 0.492 177.336 176.870 -0.044 0.000 1.336 4 L CA -0.144 54.679 54.840 -0.028 0.000 0.815 4 L CB 1.155 43.204 42.059 -0.016 0.000 1.188 4 L HN 0.661 nan 8.230 nan 0.000 0.551 5 G N -0.812 107.954 108.800 -0.057 0.000 2.563 5 G HA2 0.372 4.332 3.960 -0.000 0.000 0.283 5 G HA3 0.372 4.332 3.960 -0.000 0.000 0.283 5 G C 1.160 175.987 174.900 -0.121 0.000 1.309 5 G CA -0.410 44.647 45.100 -0.072 0.000 1.022 5 G HN 0.186 nan 8.290 nan 0.000 0.501 6 I N -1.094 119.376 120.570 -0.166 0.000 2.193 6 I HA -0.085 4.085 4.170 -0.000 0.000 0.240 6 I C 2.210 178.076 176.117 -0.419 0.000 1.084 6 I CA 1.210 62.326 61.300 -0.306 0.000 1.365 6 I CB -0.189 37.558 38.000 -0.422 0.000 1.064 6 I HN 0.506 nan 8.210 nan 0.000 0.410 7 H N -1.520 117.444 119.070 -0.177 0.000 2.563 7 H HA 0.235 4.791 4.556 -0.000 0.000 0.264 7 H C 0.316 175.416 175.328 -0.379 0.000 0.957 7 H CA 0.079 55.959 56.048 -0.279 0.000 1.173 7 H CB 0.587 30.238 29.762 -0.186 0.000 1.420 7 H HN 0.031 nan 8.280 nan 0.000 0.551 8 S N 0.911 116.507 115.700 -0.173 0.000 2.720 8 S HA 0.406 4.876 4.470 -0.000 0.000 0.278 8 S C -1.410 173.109 174.600 -0.135 0.000 1.172 8 S CA -0.894 57.194 58.200 -0.186 0.000 1.019 8 S CB 0.279 63.417 63.200 -0.103 0.000 1.049 8 S HN 0.620 nan 8.310 nan 0.000 0.483 9 N N 2.277 120.896 118.700 -0.136 0.000 3.039 9 N HA 0.439 5.179 4.740 -0.000 0.000 0.257 9 N C -0.374 175.115 175.510 -0.034 0.000 1.497 9 N CA -0.757 52.249 53.050 -0.073 0.000 0.861 9 N CB 0.039 38.483 38.487 -0.071 0.000 1.479 9 N HN 0.188 nan 8.380 nan 0.000 0.547 10 D N -0.592 119.806 120.400 -0.004 0.000 2.178 10 D HA -0.066 4.574 4.640 -0.000 0.000 0.202 10 D C 1.041 177.379 176.300 0.063 0.000 0.974 10 D CA 1.534 55.548 54.000 0.023 0.000 0.841 10 D CB -0.374 40.439 40.800 0.021 0.000 0.953 10 D HN 0.630 nan 8.370 nan 0.000 0.478 11 T N 1.065 115.669 114.554 0.083 0.000 2.708 11 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 11 T C 2.027 176.889 174.700 0.271 0.000 1.037 11 T CA 0.910 63.118 62.100 0.180 0.000 1.146 11 T CB 0.021 68.986 68.868 0.162 0.000 0.865 11 T HN 0.151 nan 8.240 nan 0.000 0.435 12 R N 0.964 121.556 120.500 0.153 0.000 2.081 12 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 12 R C 2.231 178.677 176.300 0.245 0.000 1.131 12 R CA 1.552 57.766 56.100 0.189 0.000 0.960 12 R CB -0.367 29.807 30.300 -0.209 0.000 0.856 12 R HN 0.399 nan 8.270 nan 0.000 0.436 13 D N 0.783 121.257 120.400 0.123 0.000 2.117 13 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 13 D C 1.854 178.224 176.300 0.117 0.000 0.987 13 D CA 1.536 55.603 54.000 0.111 0.000 0.829 13 D CB -0.321 40.510 40.800 0.052 0.000 0.961 13 D HN 0.236 nan 8.370 nan 0.000 0.460 14 A N 0.145 123.024 122.820 0.098 0.000 1.940 14 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 14 A C 2.089 179.642 177.584 -0.053 0.000 1.176 14 A CA 1.175 53.213 52.037 0.002 0.000 0.631 14 A CB -1.116 17.865 19.000 -0.032 0.000 0.814 14 A HN 0.285 nan 8.150 nan 0.000 0.446 15 W N -0.662 120.689 121.300 0.084 0.000 2.476 15 W HA -0.004 4.656 4.660 -0.000 0.000 0.281 15 W C 2.225 178.773 176.519 0.050 0.000 1.230 15 W CA 1.069 58.457 57.345 0.071 0.000 1.287 15 W CB -0.275 29.237 29.460 0.087 0.000 1.108 15 W HN 0.114 nan 8.180 nan 0.000 0.567 16 V N 1.001 121.082 119.914 0.278 0.000 2.343 16 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 16 V C 2.078 178.223 176.094 0.085 0.000 1.051 16 V CA 1.936 64.345 62.300 0.180 0.000 1.036 16 V CB -0.779 31.165 31.823 0.202 0.000 0.654 16 V HN 0.211 nan 8.190 nan 0.000 0.451 17 N N 0.311 119.041 118.700 0.050 0.000 2.084 17 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 17 N C 1.890 177.381 175.510 -0.031 0.000 1.030 17 N CA 1.501 54.552 53.050 0.001 0.000 0.849 17 N CB -0.352 38.123 38.487 -0.020 0.000 1.012 17 N HN 0.473 nan 8.380 nan 0.000 0.423 18 K N 0.997 121.346 120.400 -0.084 0.000 2.074 18 K HA -0.058 4.262 4.320 -0.000 0.000 0.209 18 K C 2.037 178.614 176.600 -0.038 0.000 1.048 18 K CA 1.026 57.234 56.287 -0.132 0.000 0.926 18 K CB -0.117 32.169 32.500 -0.358 0.000 0.713 18 K HN 0.104 nan 8.250 nan 0.000 0.444 19 I N 0.507 121.093 120.570 0.026 0.000 2.394 19 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 19 I C 2.289 178.408 176.117 0.003 0.000 1.136 19 I CA 0.877 62.197 61.300 0.033 0.000 1.425 19 I CB -0.268 37.757 38.000 0.041 0.000 1.079 19 I HN 0.210 nan 8.210 nan 0.000 0.425 20 A N 0.000 122.822 122.820 0.002 0.000 2.076 20 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 20 A C 2.010 179.588 177.584 -0.011 0.000 1.160 20 A CA 1.333 53.367 52.037 -0.005 0.000 0.653 20 A CB -0.246 18.754 19.000 0.000 0.000 0.801 20 A HN 0.378 nan 8.150 nan 0.000 0.455 21 Q N -0.692 119.100 119.800 -0.014 0.000 2.280 21 Q HA 0.270 4.610 4.340 -0.000 0.000 0.201 21 Q C -0.237 175.756 176.000 -0.011 0.000 0.890 21 Q CA 0.221 56.016 55.803 -0.015 0.000 0.947 21 Q CB 0.053 28.777 28.738 -0.022 0.000 1.081 21 Q HN 0.629 nan 8.270 nan 0.000 0.502 22 L N 2.144 123.362 121.223 -0.009 0.000 2.358 22 L HA 0.236 4.576 4.340 -0.000 0.000 0.274 22 L C 0.571 177.432 176.870 -0.015 0.000 1.136 22 L CA -0.241 54.596 54.840 -0.006 0.000 0.970 22 L CB 0.105 42.163 42.059 -0.002 0.000 1.314 22 L HN -0.037 nan 8.230 nan 0.000 0.427 23 N N 0.720 119.413 118.700 -0.011 0.000 2.268 23 N HA 0.078 4.818 4.740 -0.000 0.000 0.204 23 N C 0.037 175.540 175.510 -0.013 0.000 1.124 23 N CA 0.098 53.140 53.050 -0.013 0.000 0.838 23 N CB 0.959 39.441 38.487 -0.009 0.000 0.994 23 N HN 0.392 nan 8.380 nan 0.000 0.489 24 T N 0.782 115.329 114.554 -0.012 0.000 2.886 24 T HA 0.189 4.539 4.350 -0.000 0.000 0.292 24 T C 1.118 175.804 174.700 -0.024 0.000 1.012 24 T CA -0.590 61.505 62.100 -0.008 0.000 0.982 24 T CB 2.569 71.443 68.868 0.009 0.000 1.018 24 T HN -0.154 nan 8.240 nan 0.000 0.451 25 L N 3.157 124.355 121.223 -0.042 0.000 1.990 25 L HA -0.059 4.281 4.340 -0.000 0.000 0.213 25 L C 2.373 179.206 176.870 -0.062 0.000 1.072 25 L CA 2.203 56.989 54.840 -0.091 0.000 0.755 25 L CB -0.535 41.443 42.059 -0.135 0.000 0.889 25 L HN 0.892 nan 8.230 nan 0.000 0.432 26 E N -0.610 119.594 120.200 0.006 0.000 2.058 26 E HA -0.312 4.038 4.350 -0.000 0.000 0.194 26 E C 2.321 178.968 176.600 0.079 0.000 0.997 26 E CA 1.699 58.141 56.400 0.069 0.000 0.801 26 E CB -0.195 29.567 29.700 0.103 0.000 0.746 26 E HN 0.541 nan 8.360 nan 0.000 0.450 27 K N -0.200 120.230 120.400 0.050 0.000 2.026 27 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 27 K C 2.089 178.717 176.600 0.047 0.000 1.048 27 K CA 1.168 57.487 56.287 0.054 0.000 0.929 27 K CB -0.191 32.330 32.500 0.035 0.000 0.713 27 K HN 0.195 nan 8.250 nan 0.000 0.439 28 A N 1.025 123.849 122.820 0.007 0.000 1.877 28 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 28 A C 2.318 179.888 177.584 -0.023 0.000 1.186 28 A CA 1.954 53.983 52.037 -0.012 0.000 0.620 28 A CB -0.881 18.087 19.000 -0.052 0.000 0.822 28 A HN 0.456 nan 8.150 nan 0.000 0.443 29 A N -0.362 122.408 122.820 -0.083 0.000 1.908 29 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 29 A C 1.981 179.617 177.584 0.087 0.000 1.181 29 A CA 2.269 54.194 52.037 -0.187 0.000 0.627 29 A CB -0.498 18.178 19.000 -0.540 0.000 0.818 29 A HN 0.553 nan 8.150 nan 0.000 0.445 30 E N -0.274 120.072 120.200 0.243 0.000 2.077 30 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 30 E C 1.971 178.690 176.600 0.198 0.000 0.989 30 E CA 1.680 58.267 56.400 0.313 0.000 0.800 30 E CB -0.388 29.442 29.700 0.217 0.000 0.746 30 E HN 0.600 nan 8.360 nan 0.000 0.452 31 M N -0.476 119.217 119.600 0.155 0.000 2.175 31 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 31 M C 1.894 178.318 176.300 0.207 0.000 1.063 31 M CA 1.126 56.535 55.300 0.181 0.000 1.119 31 M CB -0.056 32.645 32.600 0.170 0.000 1.377 31 M HN 0.336 nan 8.290 nan 0.000 0.415 32 L N 0.865 122.166 121.223 0.129 0.000 2.017 32 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 32 L C 2.284 179.245 176.870 0.153 0.000 1.073 32 L CA 2.112 57.007 54.840 0.092 0.000 0.745 32 L CB -0.860 41.187 42.059 -0.021 0.000 0.894 32 L HN 0.328 nan 8.230 nan 0.000 0.432 33 K N -1.086 119.408 120.400 0.156 0.000 2.057 33 K HA -0.267 4.053 4.320 -0.000 0.000 0.207 33 K C 2.245 178.906 176.600 0.101 0.000 1.049 33 K CA 1.599 57.965 56.287 0.131 0.000 0.931 33 K CB -0.195 32.421 32.500 0.192 0.000 0.714 33 K HN 0.382 nan 8.250 nan 0.000 0.440 34 Q N 0.221 120.098 119.800 0.129 0.000 2.084 34 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 34 Q C 1.755 177.813 176.000 0.095 0.000 0.978 34 Q CA 1.866 57.726 55.803 0.095 0.000 0.844 34 Q CB -0.507 28.309 28.738 0.131 0.000 0.898 34 Q HN 0.425 nan 8.270 nan 0.000 0.426 35 F N 0.522 120.501 119.950 0.050 0.000 2.095 35 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 35 F C 2.038 177.822 175.800 -0.026 0.000 1.104 35 F CA 1.806 59.841 58.000 0.059 0.000 1.232 35 F CB -0.071 38.952 39.000 0.037 0.000 0.987 35 F HN 0.039 nan 8.300 nan 0.000 0.475 36 R N -0.818 119.770 120.500 0.147 0.000 2.120 36 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 36 R C 2.091 178.323 176.300 -0.114 0.000 1.123 36 R CA 1.560 57.675 56.100 0.025 0.000 0.975 36 R CB -0.265 30.076 30.300 0.068 0.000 0.866 36 R HN 0.291 nan 8.270 nan 0.000 0.446 37 M N 0.379 119.912 119.600 -0.111 0.000 2.156 37 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 37 M C 1.278 177.423 176.300 -0.258 0.000 1.067 37 M CA 1.523 56.745 55.300 -0.130 0.000 1.131 37 M CB -0.625 31.924 32.600 -0.086 0.000 1.368 37 M HN -0.004 nan 8.290 nan 0.000 0.416 38 D N -0.540 119.604 120.400 -0.426 0.000 2.123 38 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 38 D C 1.668 177.371 176.300 -0.995 0.000 0.976 38 D CA 1.199 54.757 54.000 -0.736 0.000 0.831 38 D CB -0.059 40.125 40.800 -1.027 0.000 0.974 38 D HN 0.464 nan 8.370 nan 0.000 0.469 39 H N -1.096 117.602 119.070 -0.621 0.000 2.893 39 H HA 0.194 4.750 4.556 -0.000 0.000 0.270 39 H C 0.479 175.226 175.328 -0.969 0.000 1.095 39 H CA 0.198 55.759 56.048 -0.810 0.000 1.186 39 H CB 0.594 29.705 29.762 -1.084 0.000 1.562 39 H HN 0.090 nan 8.280 nan 0.000 0.536 40 T N -0.424 113.782 114.554 -0.581 0.000 2.932 40 T HA 0.468 4.818 4.350 -0.000 0.000 0.289 40 T C 0.178 174.674 174.700 -0.340 0.000 1.039 40 T CA -0.001 61.791 62.100 -0.514 0.000 1.024 40 T CB 2.939 71.721 68.868 -0.144 0.000 1.090 40 T HN 0.425 nan 8.240 nan 0.000 0.496 41 T N -0.175 114.218 114.554 -0.268 0.000 0.541 41 T HA -0.081 4.269 4.350 -0.000 0.000 0.774 41 T C -2.261 172.294 174.700 -0.242 0.000 0.992 41 T CA 0.053 62.018 62.100 -0.225 0.000 4.077 41 T CB -2.072 66.659 68.868 -0.229 0.000 2.303 41 T HN 0.546 nan 8.240 nan 0.000 0.398 42 P HA 0.127 nan 4.420 nan 0.000 0.229 42 P C 0.802 178.190 177.300 0.146 0.000 1.150 42 P CA 0.866 63.932 63.100 -0.057 0.000 0.765 42 P CB -0.136 31.469 31.700 -0.159 0.000 0.783 43 F N -0.678 119.269 119.950 -0.005 0.000 2.641 43 F HA 0.172 4.699 4.527 -0.000 0.000 0.302 43 F C 1.389 177.136 175.800 -0.089 0.000 1.098 43 F CA -1.112 56.880 58.000 -0.013 0.000 1.318 43 F CB -0.910 38.089 39.000 -0.001 0.000 1.035 43 F HN -0.111 nan 8.300 nan 0.000 0.551 44 R N 0.341 120.812 120.500 -0.048 0.000 2.698 44 R HA -0.032 4.308 4.340 -0.000 0.000 0.266 44 R C 0.409 176.623 176.300 -0.144 0.000 1.026 44 R CA 0.270 56.237 56.100 -0.222 0.000 1.102 44 R CB -0.030 29.970 30.300 -0.501 0.000 0.978 44 R HN 0.271 nan 8.270 nan 0.000 0.436 45 N N -0.319 118.272 118.700 -0.182 0.000 2.520 45 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 45 N C -0.010 175.452 175.510 -0.080 0.000 1.068 45 N CA 1.099 54.080 53.050 -0.115 0.000 0.911 45 N CB 0.138 38.538 38.487 -0.144 0.000 0.961 45 N HN 0.720 nan 8.380 nan 0.000 0.446 46 S N -1.398 114.223 115.700 -0.131 0.000 2.565 46 S HA 0.216 4.686 4.470 -0.000 0.000 0.274 46 S C -1.249 173.310 174.600 -0.069 0.000 1.144 46 S CA -0.788 57.404 58.200 -0.013 0.000 0.849 46 S CB 0.276 63.484 63.200 0.012 0.000 1.103 46 S HN 0.097 nan 8.310 nan 0.000 0.455 47 Y N 2.053 122.352 120.300 -0.003 0.000 2.524 47 Y HA 0.231 4.781 4.550 -0.000 0.000 0.266 47 Y C 2.097 178.017 175.900 0.033 0.000 1.180 47 Y CA 0.326 58.426 58.100 -0.001 0.000 1.244 47 Y CB 0.218 38.680 38.460 0.003 0.000 1.125 47 Y HN 0.898 nan 8.280 nan 0.000 0.524 48 E N 0.051 120.337 120.200 0.144 0.000 2.209 48 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 48 E C 0.862 177.512 176.600 0.083 0.000 0.993 48 E CA 1.396 57.868 56.400 0.120 0.000 0.819 48 E CB -0.365 29.410 29.700 0.124 0.000 0.745 48 E HN 0.460 nan 8.360 nan 0.000 0.477 49 L N 1.148 122.387 121.223 0.027 0.000 2.872 49 L HA 0.153 4.493 4.340 -0.000 0.000 0.245 49 L C 1.183 178.123 176.870 0.117 0.000 1.211 49 L CA -0.267 54.562 54.840 -0.020 0.000 1.013 49 L CB 0.113 41.978 42.059 -0.323 0.000 1.326 49 L HN 0.028 nan 8.230 nan 0.000 0.525 50 D N 1.403 121.890 120.400 0.146 0.000 2.149 50 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 50 D C 1.667 178.125 176.300 0.263 0.000 1.001 50 D CA 1.599 55.756 54.000 0.261 0.000 0.849 50 D CB 0.283 41.244 40.800 0.268 0.000 0.939 50 D HN 0.197 nan 8.370 nan 0.000 0.449 51 N N -0.198 118.587 118.700 0.141 0.000 2.467 51 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 51 N C 0.266 175.789 175.510 0.022 0.000 1.106 51 N CA 0.637 53.724 53.050 0.062 0.000 0.892 51 N CB 0.380 38.881 38.487 0.024 0.000 0.969 51 N HN 0.413 nan 8.380 nan 0.000 0.454 52 D N -1.254 119.184 120.400 0.063 0.000 2.486 52 D HA -0.018 4.622 4.640 -0.000 0.000 0.243 52 D C 1.533 177.893 176.300 0.100 0.000 1.146 52 D CA -0.130 53.906 54.000 0.059 0.000 0.821 52 D CB 0.131 40.968 40.800 0.061 0.000 1.201 52 D HN 0.291 nan 8.370 nan 0.000 0.525 53 Y N 1.816 122.140 120.300 0.040 0.000 2.151 53 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 53 Y C 2.046 178.040 175.900 0.157 0.000 1.166 53 Y CA 1.101 59.268 58.100 0.111 0.000 1.163 53 Y CB -0.922 37.524 38.460 -0.024 0.000 0.974 53 Y HN -0.151 nan 8.280 nan 0.000 0.511 54 L N -1.208 119.515 121.223 -0.835 0.000 2.042 54 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 54 L C 2.514 179.284 176.870 -0.167 0.000 1.076 54 L CA 2.117 56.614 54.840 -0.570 0.000 0.749 54 L CB -0.739 40.985 42.059 -0.558 0.000 0.893 54 L HN 0.516 nan 8.230 nan 0.000 0.432 55 W N 0.318 121.484 121.300 -0.222 0.000 2.409 55 W HA -0.144 4.516 4.660 -0.000 0.000 0.299 55 W C 2.364 178.791 176.519 -0.153 0.000 1.203 55 W CA 0.869 58.130 57.345 -0.139 0.000 1.298 55 W CB 0.169 29.575 29.460 -0.090 0.000 1.127 55 W HN -0.073 nan 8.180 nan 0.000 0.528 56 I N 0.966 121.568 120.570 0.054 0.000 2.179 56 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 56 I C 2.296 178.066 176.117 -0.578 0.000 1.088 56 I CA 2.112 63.267 61.300 -0.242 0.000 1.357 56 I CB -1.749 36.017 38.000 -0.390 0.000 1.051 56 I HN 0.230 nan 8.210 nan 0.000 0.409 57 E N 1.305 121.226 120.200 -0.465 0.000 2.070 57 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 57 E C 2.272 178.653 176.600 -0.364 0.000 1.004 57 E CA 1.726 57.867 56.400 -0.432 0.000 0.805 57 E CB 0.021 29.727 29.700 0.010 0.000 0.744 57 E HN 0.422 nan 8.360 nan 0.000 0.451 58 A N 1.235 123.841 122.820 -0.357 0.000 1.940 58 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 58 A C 2.100 179.436 177.584 -0.414 0.000 1.176 58 A CA 1.485 53.307 52.037 -0.359 0.000 0.631 58 A CB -0.351 18.415 19.000 -0.390 0.000 0.814 58 A HN 0.089 nan 8.150 nan 0.000 0.446 59 K N -0.841 119.225 120.400 -0.556 0.000 2.097 59 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 59 K C 1.858 178.275 176.600 -0.305 0.000 1.050 59 K CA 0.923 56.924 56.287 -0.477 0.000 0.938 59 K CB -0.655 31.494 32.500 -0.585 0.000 0.718 59 K HN 0.427 nan 8.250 nan 0.000 0.442 60 L N 2.185 123.214 121.223 -0.323 0.000 2.056 60 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 60 L C 1.916 178.666 176.870 -0.201 0.000 1.078 60 L CA 1.730 56.425 54.840 -0.241 0.000 0.749 60 L CB -0.475 41.385 42.059 -0.332 0.000 0.901 60 L HN 0.186 nan 8.230 nan 0.000 0.433 61 E N -0.603 119.464 120.200 -0.222 0.000 2.085 61 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 61 E C 1.970 178.471 176.600 -0.165 0.000 0.994 61 E CA 1.601 57.889 56.400 -0.187 0.000 0.801 61 E CB -0.210 29.378 29.700 -0.187 0.000 0.743 61 E HN 0.607 nan 8.360 nan 0.000 0.453 62 E N 0.780 120.876 120.200 -0.174 0.000 2.070 62 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 62 E C 2.071 178.602 176.600 -0.116 0.000 1.004 62 E CA 1.268 57.583 56.400 -0.141 0.000 0.805 62 E CB -0.052 29.554 29.700 -0.156 0.000 0.744 62 E HN -0.057 nan 8.360 nan 0.000 0.451 63 K N 0.866 121.195 120.400 -0.118 0.000 2.057 63 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 63 K C 1.942 178.480 176.600 -0.103 0.000 1.049 63 K CA 0.913 57.144 56.287 -0.095 0.000 0.931 63 K CB -0.477 31.974 32.500 -0.081 0.000 0.714 63 K HN -0.024 nan 8.250 nan 0.000 0.440 64 V N 0.897 120.735 119.914 -0.126 0.000 2.295 64 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 64 V C 2.338 178.336 176.094 -0.159 0.000 1.049 64 V CA 1.999 64.205 62.300 -0.156 0.000 1.024 64 V CB -0.950 30.763 31.823 -0.184 0.000 0.648 64 V HN 0.458 nan 8.190 nan 0.000 0.447 65 A N -0.209 122.535 122.820 -0.126 0.000 1.858 65 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 65 A C 2.416 179.982 177.584 -0.031 0.000 1.190 65 A CA 2.178 54.174 52.037 -0.068 0.000 0.617 65 A CB -0.867 18.106 19.000 -0.044 0.000 0.827 65 A HN 0.303 nan 8.150 nan 0.000 0.443 66 V N 0.132 120.013 119.914 -0.055 0.000 2.282 66 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 66 V C 2.609 178.665 176.094 -0.063 0.000 1.057 66 V CA 2.217 64.485 62.300 -0.054 0.000 1.032 66 V CB -0.765 31.023 31.823 -0.059 0.000 0.645 66 V HN 0.568 nan 8.190 nan 0.000 0.447 67 L N -0.495 120.677 121.223 -0.086 0.000 2.093 67 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 67 L C 2.546 179.327 176.870 -0.149 0.000 1.085 67 L CA 1.843 56.623 54.840 -0.100 0.000 0.755 67 L CB -0.597 41.398 42.059 -0.107 0.000 0.904 67 L HN 0.292 nan 8.230 nan 0.000 0.435 68 K N 0.487 120.759 120.400 -0.213 0.000 2.097 68 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 68 K C 2.147 178.671 176.600 -0.126 0.000 1.049 68 K CA 1.263 57.306 56.287 -0.406 0.000 0.933 68 K CB -0.077 32.136 32.500 -0.478 0.000 0.717 68 K HN 0.257 nan 8.250 nan 0.000 0.442 69 A N 1.320 124.175 122.820 0.058 0.000 1.933 69 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 69 A C 2.035 179.598 177.584 -0.036 0.000 1.175 69 A CA 1.280 53.309 52.037 -0.014 0.000 0.628 69 A CB -0.365 18.543 19.000 -0.155 0.000 0.814 69 A HN 0.300 nan 8.150 nan 0.000 0.444 70 R N -0.979 119.500 120.500 -0.034 0.000 2.119 70 R HA 0.067 4.407 4.340 -0.000 0.000 0.222 70 R C 2.354 178.675 176.300 0.035 0.000 1.088 70 R CA 1.013 57.104 56.100 -0.014 0.000 0.984 70 R CB -0.251 30.034 30.300 -0.025 0.000 0.884 70 R HN 0.507 nan 8.270 nan 0.000 0.447 71 A N 0.704 123.548 122.820 0.041 0.000 1.935 71 A HA 0.069 4.389 4.320 -0.000 0.000 0.214 71 A C 0.386 178.202 177.584 0.387 0.000 1.178 71 A CA 0.463 52.588 52.037 0.146 0.000 0.640 71 A CB 0.068 19.121 19.000 0.089 0.000 0.825 71 A HN 0.013 nan 8.150 nan 0.000 0.447 72 F N 1.364 121.365 119.950 0.086 0.000 2.384 72 F HA 0.332 4.859 4.527 -0.000 0.000 0.338 72 F C 0.696 176.552 175.800 0.094 0.000 1.103 72 F CA -2.159 55.907 58.000 0.109 0.000 1.157 72 F CB 0.362 39.470 39.000 0.181 0.000 1.167 72 F HN 0.352 nan 8.300 nan 0.000 0.529 73 N N 0.809 119.637 118.700 0.214 0.000 2.347 73 N HA 0.054 4.794 4.740 -0.000 0.000 0.253 73 N C 0.548 176.158 175.510 0.167 0.000 1.274 73 N CA -0.342 52.786 53.050 0.129 0.000 0.941 73 N CB 0.278 38.803 38.487 0.065 0.000 1.200 73 N HN 0.586 nan 8.380 nan 0.000 0.514 74 E N -0.818 119.451 120.200 0.114 0.000 2.118 74 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 74 E C 1.542 178.243 176.600 0.169 0.000 0.992 74 E CA 1.181 57.658 56.400 0.128 0.000 0.804 74 E CB -0.149 29.593 29.700 0.071 0.000 0.741 74 E HN 0.391 nan 8.360 nan 0.000 0.458 75 V N 1.895 121.896 119.914 0.144 0.000 2.295 75 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 75 V C 1.682 177.883 176.094 0.178 0.000 1.049 75 V CA 2.030 64.445 62.300 0.191 0.000 1.024 75 V CB -0.411 31.502 31.823 0.149 0.000 0.648 75 V HN 0.179 nan 8.190 nan 0.000 0.447 76 D N -0.622 119.828 120.400 0.084 0.000 2.144 76 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 76 D C 1.834 178.219 176.300 0.142 0.000 0.984 76 D CA 1.103 55.077 54.000 -0.044 0.000 0.834 76 D CB -0.332 40.211 40.800 -0.427 0.000 0.955 76 D HN 0.456 nan 8.370 nan 0.000 0.465 77 F N 1.471 121.531 119.950 0.184 0.000 2.216 77 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 77 F C 2.133 177.975 175.800 0.071 0.000 1.085 77 F CA 1.249 59.388 58.000 0.232 0.000 1.326 77 F CB 0.221 39.309 39.000 0.147 0.000 1.027 77 F HN -0.172 nan 8.300 nan 0.000 0.497 78 R N -1.515 119.014 120.500 0.048 0.000 2.140 78 R HA 0.009 4.349 4.340 -0.000 0.000 0.213 78 R C 1.165 177.229 176.300 -0.394 0.000 1.059 78 R CA 1.122 57.074 56.100 -0.247 0.000 1.000 78 R CB -0.249 29.756 30.300 -0.492 0.000 0.910 78 R HN 0.396 nan 8.270 nan 0.000 0.455 79 H N -0.809 118.333 119.070 0.120 0.000 2.893 79 H HA 0.273 4.829 4.556 -0.000 0.000 0.270 79 H C -0.081 175.157 175.328 -0.150 0.000 1.095 79 H CA -0.040 56.012 56.048 0.007 0.000 1.186 79 H CB 0.957 30.742 29.762 0.038 0.000 1.562 79 H HN -0.027 nan 8.280 nan 0.000 0.536 80 K N 2.068 122.461 120.400 -0.012 0.000 2.259 80 K HA 0.265 4.585 4.320 -0.000 0.000 0.249 80 K C 0.034 176.677 176.600 0.072 0.000 0.942 80 K CA -0.478 55.794 56.287 -0.025 0.000 0.816 80 K CB 2.004 34.424 32.500 -0.133 0.000 1.155 80 K HN 0.065 nan 8.250 nan 0.000 0.428 81 T N -0.259 114.354 114.554 0.099 0.000 2.828 81 T HA 0.230 4.580 4.350 -0.000 0.000 0.290 81 T C 1.303 176.123 174.700 0.199 0.000 1.019 81 T CA -0.089 62.094 62.100 0.139 0.000 1.031 81 T CB 1.328 70.351 68.868 0.258 0.000 1.001 81 T HN 0.598 nan 8.240 nan 0.000 0.531 82 A N 0.234 123.024 122.820 -0.050 0.000 2.125 82 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 82 A C 1.513 179.009 177.584 -0.147 0.000 1.156 82 A CA 0.779 52.675 52.037 -0.235 0.000 0.671 82 A CB -1.067 17.597 19.000 -0.560 0.000 0.794 82 A HN 0.831 nan 8.150 nan 0.000 0.459 83 F N -0.882 119.161 119.950 0.155 0.000 2.692 83 F HA 0.346 4.873 4.527 -0.000 0.000 0.303 83 F C 1.797 177.679 175.800 0.137 0.000 1.114 83 F CA 0.496 58.572 58.000 0.127 0.000 1.361 83 F CB 0.227 39.277 39.000 0.082 0.000 1.063 83 F HN 0.349 nan 8.300 nan 0.000 0.550 84 G N 0.498 109.476 108.800 0.297 0.000 2.184 84 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 84 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 84 G C 0.082 175.041 174.900 0.098 0.000 0.975 84 G CA -0.106 45.078 45.100 0.141 0.000 0.642 84 G HN 0.421 nan 8.290 nan 0.000 0.536 85 E N 0.480 120.777 120.200 0.162 0.000 2.373 85 E HA 0.420 4.770 4.350 -0.000 0.000 0.263 85 E C -0.118 176.503 176.600 0.034 0.000 1.073 85 E CA -0.335 56.133 56.400 0.112 0.000 0.894 85 E CB 0.739 30.551 29.700 0.186 0.000 1.008 85 E HN 0.292 nan 8.360 nan 0.000 0.420 86 D N 1.083 121.476 120.400 -0.011 0.000 2.358 86 D HA 0.113 4.753 4.640 -0.000 0.000 0.258 86 D C 0.605 176.819 176.300 -0.142 0.000 1.223 86 D CA 0.136 54.093 54.000 -0.072 0.000 0.886 86 D CB 0.995 41.758 40.800 -0.062 0.000 1.120 86 D HN 0.473 nan 8.370 nan 0.000 0.482 87 A N 5.062 127.720 122.820 -0.270 0.000 1.883 87 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 87 A C 2.023 179.326 177.584 -0.469 0.000 1.186 87 A CA 1.647 53.411 52.037 -0.455 0.000 0.624 87 A CB -0.528 17.962 19.000 -0.850 0.000 0.822 87 A HN 0.704 nan 8.150 nan 0.000 0.444 88 K N -0.226 119.870 120.400 -0.506 0.000 2.063 88 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 88 K C 2.259 178.827 176.600 -0.054 0.000 1.048 88 K CA 1.657 57.872 56.287 -0.119 0.000 0.928 88 K CB -0.197 32.330 32.500 0.045 0.000 0.713 88 K HN 0.471 nan 8.250 nan 0.000 0.442 89 S N 0.428 116.082 115.700 -0.076 0.000 2.359 89 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 89 S C 1.987 176.555 174.600 -0.053 0.000 1.035 89 S CA 1.463 59.635 58.200 -0.047 0.000 1.018 89 S CB -0.288 62.890 63.200 -0.037 0.000 0.876 89 S HN 0.126 nan 8.310 nan 0.000 0.448 90 V N 2.033 121.895 119.914 -0.086 0.000 2.295 90 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 90 V C 2.287 178.323 176.094 -0.097 0.000 1.049 90 V CA 1.730 63.954 62.300 -0.126 0.000 1.024 90 V CB -0.769 30.873 31.823 -0.301 0.000 0.648 90 V HN 0.373 nan 8.190 nan 0.000 0.447 91 L N 0.592 121.781 121.223 -0.057 0.000 2.012 91 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 91 L C 2.078 178.890 176.870 -0.097 0.000 1.073 91 L CA 2.250 57.063 54.840 -0.045 0.000 0.748 91 L CB -0.985 41.125 42.059 0.084 0.000 0.891 91 L HN 0.311 nan 8.230 nan 0.000 0.431 92 D N -0.359 120.012 120.400 -0.049 0.000 2.117 92 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 92 D C 2.143 178.406 176.300 -0.062 0.000 0.982 92 D CA 1.387 55.356 54.000 -0.051 0.000 0.828 92 D CB -0.667 40.119 40.800 -0.023 0.000 0.967 92 D HN 0.518 nan 8.370 nan 0.000 0.464 93 G N 0.162 108.932 108.800 -0.050 0.000 2.446 93 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 93 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 93 G C 1.704 176.574 174.900 -0.051 0.000 1.168 93 G CA 1.605 46.684 45.100 -0.036 0.000 0.771 93 G HN 0.238 nan 8.290 nan 0.000 0.551 94 T N 0.771 115.275 114.554 -0.083 0.000 2.746 94 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 94 T C 2.507 177.097 174.700 -0.183 0.000 1.039 94 T CA 1.193 63.218 62.100 -0.125 0.000 1.142 94 T CB -0.282 68.445 68.868 -0.235 0.000 0.866 94 T HN 0.051 nan 8.240 nan 0.000 0.444 95 V N 1.617 121.405 119.914 -0.211 0.000 2.407 95 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 95 V C 2.845 178.870 176.094 -0.115 0.000 1.055 95 V CA 1.538 63.724 62.300 -0.191 0.000 1.049 95 V CB -1.142 30.576 31.823 -0.175 0.000 0.662 95 V HN 0.531 nan 8.190 nan 0.000 0.455 96 A N -0.240 122.531 122.820 -0.083 0.000 1.902 96 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 96 A C 2.304 179.864 177.584 -0.040 0.000 1.181 96 A CA 1.811 53.818 52.037 -0.051 0.000 0.623 96 A CB -0.389 18.590 19.000 -0.036 0.000 0.818 96 A HN 0.522 nan 8.150 nan 0.000 0.443 97 K N -1.478 118.899 120.400 -0.038 0.000 2.097 97 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 97 K C 2.032 178.619 176.600 -0.022 0.000 1.050 97 K CA 1.557 57.834 56.287 -0.017 0.000 0.938 97 K CB -0.283 32.217 32.500 0.001 0.000 0.718 97 K HN 0.481 nan 8.250 nan 0.000 0.442 98 M N 1.985 121.553 119.600 -0.053 0.000 2.117 98 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 98 M C 1.274 177.549 176.300 -0.042 0.000 1.065 98 M CA 1.669 56.935 55.300 -0.056 0.000 1.114 98 M CB -0.339 32.191 32.600 -0.116 0.000 1.361 98 M HN 0.001 nan 8.290 nan 0.000 0.408 99 N N 0.345 119.016 118.700 -0.048 0.000 2.309 99 N HA 0.006 4.746 4.740 -0.000 0.000 0.182 99 N C 1.314 176.813 175.510 -0.018 0.000 1.018 99 N CA 1.427 54.456 53.050 -0.035 0.000 0.876 99 N CB -0.429 38.034 38.487 -0.039 0.000 0.972 99 N HN 0.528 nan 8.380 nan 0.000 0.434 100 A N 0.040 122.852 122.820 -0.013 0.000 2.251 100 A HA 0.434 4.754 4.320 -0.000 0.000 0.209 100 A C 0.880 178.469 177.584 0.009 0.000 1.187 100 A CA -0.101 51.935 52.037 -0.002 0.000 0.823 100 A CB -0.197 18.803 19.000 -0.001 0.000 0.846 100 A HN 0.201 nan 8.150 nan 0.000 0.486 101 A N -0.122 122.704 122.820 0.009 0.000 2.524 101 A HA 0.471 4.791 4.320 -0.000 0.000 0.250 101 A C 1.457 179.058 177.584 0.030 0.000 1.078 101 A CA 0.564 52.616 52.037 0.025 0.000 0.761 101 A CB 0.009 19.024 19.000 0.026 0.000 1.012 101 A HN 0.671 nan 8.150 nan 0.000 0.500 102 K N 1.813 122.239 120.400 0.043 0.000 2.155 102 K HA 0.106 4.426 4.320 -0.000 0.000 0.203 102 K C 0.332 176.968 176.600 0.061 0.000 1.052 102 K CA 1.908 58.224 56.287 0.048 0.000 0.948 102 K CB -0.524 32.006 32.500 0.051 0.000 0.728 102 K HN 1.065 nan 8.250 nan 0.000 0.448 103 D N -2.905 117.544 120.400 0.081 0.000 2.615 103 D HA 0.109 4.749 4.640 -0.000 0.000 0.267 103 D C 0.563 176.887 176.300 0.040 0.000 1.236 103 D CA -0.237 53.816 54.000 0.088 0.000 0.839 103 D CB 0.736 41.653 40.800 0.194 0.000 1.380 103 D HN 0.115 nan 8.370 nan 0.000 0.433 104 K N -0.383 119.968 120.400 -0.080 0.000 2.281 104 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 104 K C 0.876 177.338 176.600 -0.231 0.000 1.046 104 K CA 0.917 57.073 56.287 -0.218 0.000 0.938 104 K CB -0.339 31.919 32.500 -0.403 0.000 0.737 104 K HN 0.504 nan 8.250 nan 0.000 0.458 105 W N 1.989 123.317 121.300 0.046 0.000 2.418 105 W HA 0.021 4.681 4.660 0.000 0.000 0.292 105 W C 2.354 178.911 176.519 0.064 0.000 1.213 105 W CA 0.836 58.214 57.345 0.055 0.000 1.283 105 W CB -0.042 29.437 29.460 0.032 0.000 1.119 105 W HN 0.239 nan 8.180 nan 0.000 0.542 106 E N 0.578 120.927 120.200 0.249 0.000 2.072 106 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 106 E C 2.319 178.999 176.600 0.133 0.000 0.982 106 E CA 1.229 57.728 56.400 0.165 0.000 0.803 106 E CB -0.222 29.550 29.700 0.121 0.000 0.755 106 E HN 0.130 nan 8.360 nan 0.000 0.453 107 A N 1.795 124.674 122.820 0.098 0.000 1.908 107 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 107 A C 2.014 179.673 177.584 0.124 0.000 1.181 107 A CA 1.916 54.001 52.037 0.079 0.000 0.627 107 A CB -0.759 18.261 19.000 0.034 0.000 0.818 107 A HN 0.564 nan 8.150 nan 0.000 0.445 108 E N 0.181 120.456 120.200 0.125 0.000 2.106 108 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 108 E C 1.800 178.555 176.600 0.258 0.000 0.984 108 E CA 1.363 57.857 56.400 0.157 0.000 0.806 108 E CB -0.315 29.458 29.700 0.123 0.000 0.750 108 E HN 0.593 nan 8.360 nan 0.000 0.458 109 K N 0.731 121.301 120.400 0.284 0.000 2.057 109 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 109 K C 2.201 178.958 176.600 0.262 0.000 1.049 109 K CA 1.766 58.238 56.287 0.309 0.000 0.931 109 K CB -0.193 32.422 32.500 0.193 0.000 0.714 109 K HN 0.188 nan 8.250 nan 0.000 0.440 110 I N 0.259 120.954 120.570 0.208 0.000 2.142 110 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 110 I C 2.644 178.919 176.117 0.263 0.000 1.078 110 I CA 1.236 62.650 61.300 0.190 0.000 1.343 110 I CB -0.403 37.660 38.000 0.104 0.000 1.046 110 I HN 0.289 nan 8.210 nan 0.000 0.405 111 H N 1.487 120.633 119.070 0.127 0.000 2.290 111 H HA -0.130 4.426 4.556 -0.000 0.000 0.298 111 H C 2.269 177.725 175.328 0.214 0.000 1.087 111 H CA 1.931 58.060 56.048 0.136 0.000 1.291 111 H CB -0.304 29.496 29.762 0.063 0.000 1.369 111 H HN 0.240 nan 8.280 nan 0.000 0.492 112 I N -0.121 120.632 120.570 0.305 0.000 2.208 112 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 112 I C 2.811 179.088 176.117 0.267 0.000 1.097 112 I CA 1.300 62.715 61.300 0.192 0.000 1.363 112 I CB -0.608 37.432 38.000 0.066 0.000 1.051 112 I HN 0.322 nan 8.210 nan 0.000 0.413 113 G N 0.492 109.477 108.800 0.308 0.000 2.418 113 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 113 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 113 G C 1.599 176.696 174.900 0.328 0.000 1.158 113 G CA 0.512 45.777 45.100 0.275 0.000 0.771 113 G HN 0.343 nan 8.290 nan 0.000 0.545 114 F N 1.732 121.843 119.950 0.268 0.000 2.126 114 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 114 F C 2.844 178.912 175.800 0.447 0.000 1.096 114 F CA 1.621 59.835 58.000 0.357 0.000 1.255 114 F CB -0.135 38.995 39.000 0.216 0.000 0.997 114 F HN 0.007 nan 8.300 nan 0.000 0.479 115 R N -0.090 120.649 120.500 0.399 0.000 2.073 115 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 115 R C 2.278 178.679 176.300 0.168 0.000 1.134 115 R CA 1.794 58.115 56.100 0.368 0.000 0.952 115 R CB -0.663 29.870 30.300 0.387 0.000 0.850 115 R HN 0.443 nan 8.270 nan 0.000 0.433 116 Q N -0.076 119.803 119.800 0.131 0.000 2.096 116 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 116 Q C 2.070 178.059 176.000 -0.018 0.000 0.982 116 Q CA 1.759 57.594 55.803 0.053 0.000 0.850 116 Q CB -0.058 28.715 28.738 0.058 0.000 0.901 116 Q HN 0.378 nan 8.270 nan 0.000 0.422 117 A N -0.761 122.014 122.820 -0.075 0.000 1.984 117 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 117 A C 1.068 178.367 177.584 -0.475 0.000 1.173 117 A CA 0.644 52.498 52.037 -0.305 0.000 0.673 117 A CB -0.093 18.617 19.000 -0.483 0.000 0.830 117 A HN 0.387 nan 8.150 nan 0.000 0.453 118 Y N -0.434 119.797 120.300 -0.115 0.000 2.481 118 Y HA 0.270 4.820 4.550 -0.000 0.000 0.247 118 Y C 0.796 176.497 175.900 -0.333 0.000 1.151 118 Y CA -0.469 57.522 58.100 -0.181 0.000 1.238 118 Y CB 0.292 38.555 38.460 -0.328 0.000 1.179 118 Y HN 0.062 nan 8.280 nan 0.000 0.524 119 K N 2.663 122.853 120.400 -0.350 0.000 2.524 119 K HA -0.004 4.316 4.320 -0.000 0.000 0.279 119 K C -2.583 173.653 176.600 -0.606 0.000 0.993 119 K CA -1.425 54.318 56.287 -0.906 0.000 1.030 119 K CB 0.327 32.549 32.500 -0.463 0.000 0.891 119 K HN -0.073 nan 8.250 nan 0.000 0.488 120 P HA -0.065 nan 4.420 nan 0.000 0.266 120 P C -2.276 174.858 177.300 -0.277 0.000 1.193 120 P CA -0.761 62.120 63.100 -0.365 0.000 0.770 120 P CB 0.245 31.765 31.700 -0.299 0.000 0.836 121 P HA 0.059 nan 4.420 nan 0.000 0.253 121 P C 0.625 177.768 177.300 -0.262 0.000 1.508 121 P CA 0.273 63.234 63.100 -0.231 0.000 0.883 121 P CB -0.080 31.501 31.700 -0.198 0.000 1.519 122 I N -0.331 120.091 120.570 -0.245 0.000 2.185 122 I HA 0.037 4.207 4.170 -0.000 0.000 0.235 122 I C 1.602 177.655 176.117 -0.107 0.000 1.069 122 I CA 0.907 62.070 61.300 -0.229 0.000 1.354 122 I CB -0.811 37.098 38.000 -0.152 0.000 1.093 122 I HN 0.140 nan 8.210 nan 0.000 0.411 123 M N 1.557 121.143 119.600 -0.024 0.000 2.314 123 M HA 0.331 4.811 4.480 -0.000 0.000 0.342 123 M C -2.389 173.911 176.300 -0.000 0.000 1.171 123 M CA -1.485 53.852 55.300 0.062 0.000 1.098 123 M CB 1.701 34.426 32.600 0.209 0.000 1.559 123 M HN -0.229 nan 8.290 nan 0.000 0.459 124 P HA -0.068 nan 4.420 nan 0.000 0.266 124 P C 0.721 178.102 177.300 0.135 0.000 1.195 124 P CA -0.226 62.882 63.100 0.014 0.000 0.768 124 P CB 0.465 32.236 31.700 0.118 0.000 0.838 125 V N 1.597 121.553 119.914 0.070 0.000 2.392 125 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 125 V C 1.620 177.821 176.094 0.178 0.000 1.059 125 V CA 1.943 64.325 62.300 0.136 0.000 1.051 125 V CB -1.167 30.702 31.823 0.076 0.000 0.658 125 V HN 0.358 nan 8.190 nan 0.000 0.455 126 N N 0.320 119.075 118.700 0.092 0.000 2.036 126 N HA -0.199 4.540 4.740 -0.000 0.000 0.195 126 N C 1.767 177.260 175.510 -0.029 0.000 1.037 126 N CA 2.601 55.641 53.050 -0.018 0.000 0.855 126 N CB -0.724 37.672 38.487 -0.153 0.000 1.033 126 N HN 0.721 nan 8.380 nan 0.000 0.423 127 Y N -0.163 120.210 120.300 0.122 0.000 2.200 127 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 127 Y C 2.280 178.301 175.900 0.202 0.000 1.137 127 Y CA 0.775 58.955 58.100 0.134 0.000 1.163 127 Y CB -0.595 37.943 38.460 0.131 0.000 0.988 127 Y HN -0.005 nan 8.280 nan 0.000 0.518 128 F N 0.243 120.356 119.950 0.272 0.000 2.102 128 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 128 F C 1.898 177.844 175.800 0.243 0.000 1.105 128 F CA 1.544 59.715 58.000 0.286 0.000 1.239 128 F CB -0.471 38.625 39.000 0.160 0.000 0.991 128 F HN -0.085 nan 8.300 nan 0.000 0.474 129 L N -0.310 121.060 121.223 0.244 0.000 2.217 129 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 129 L C 2.056 178.926 176.870 0.000 0.000 1.107 129 L CA 1.224 56.127 54.840 0.104 0.000 0.783 129 L CB -0.734 41.408 42.059 0.139 0.000 0.919 129 L HN 0.147 nan 8.230 nan 0.000 0.442 130 D N 0.299 120.702 120.400 0.006 0.000 2.117 130 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 130 D C 2.088 178.328 176.300 -0.100 0.000 0.982 130 D CA 1.397 55.372 54.000 -0.041 0.000 0.828 130 D CB 0.056 40.834 40.800 -0.037 0.000 0.967 130 D HN 0.211 nan 8.370 nan 0.000 0.464 131 G N 0.510 109.237 108.800 -0.121 0.000 2.421 131 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 131 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 131 G C 1.605 176.270 174.900 -0.391 0.000 1.171 131 G CA 0.469 45.370 45.100 -0.333 0.000 0.775 131 G HN 0.193 nan 8.290 nan 0.000 0.543 132 E N 0.286 120.307 120.200 -0.298 0.000 2.097 132 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 132 E C 2.432 178.958 176.600 -0.123 0.000 1.000 132 E CA 0.721 57.009 56.400 -0.187 0.000 0.804 132 E CB -0.292 29.362 29.700 -0.076 0.000 0.740 132 E HN 0.485 nan 8.360 nan 0.000 0.454 133 R N 0.830 121.266 120.500 -0.107 0.000 2.080 133 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 133 R C 2.199 178.435 176.300 -0.107 0.000 1.137 133 R CA 1.842 57.897 56.100 -0.075 0.000 0.943 133 R CB -0.113 30.150 30.300 -0.061 0.000 0.846 133 R HN 0.211 nan 8.270 nan 0.000 0.431 134 Q N 0.167 119.872 119.800 -0.158 0.000 2.049 134 Q HA -0.055 4.285 4.340 -0.000 0.000 0.198 134 Q C 2.343 178.215 176.000 -0.213 0.000 0.971 134 Q CA 1.406 57.108 55.803 -0.168 0.000 0.833 134 Q CB -0.004 28.627 28.738 -0.178 0.000 0.896 134 Q HN 0.372 nan 8.270 nan 0.000 0.434 135 L N -0.178 120.831 121.223 -0.356 0.000 2.093 135 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 135 L C 2.372 179.076 176.870 -0.277 0.000 1.085 135 L CA 1.097 55.660 54.840 -0.463 0.000 0.755 135 L CB -0.758 40.752 42.059 -0.914 0.000 0.904 135 L HN 0.344 nan 8.230 nan 0.000 0.435 136 G N -0.800 107.910 108.800 -0.151 0.000 2.422 136 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 136 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 136 G C 1.593 176.515 174.900 0.037 0.000 1.140 136 G CA 1.142 46.318 45.100 0.125 0.000 0.775 136 G HN 0.254 nan 8.290 nan 0.000 0.545 137 T N 0.412 114.952 114.554 -0.023 0.000 2.737 137 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 137 T C 2.469 177.153 174.700 -0.026 0.000 1.038 137 T CA 1.399 63.483 62.100 -0.027 0.000 1.144 137 T CB -0.078 68.765 68.868 -0.042 0.000 0.866 137 T HN 0.219 nan 8.240 nan 0.000 0.434 138 R N 0.991 121.467 120.500 -0.040 0.000 2.075 138 R HA 0.069 4.409 4.340 -0.000 0.000 0.232 138 R C 2.185 178.476 176.300 -0.014 0.000 1.126 138 R CA 1.004 57.084 56.100 -0.033 0.000 0.963 138 R CB -1.157 29.113 30.300 -0.051 0.000 0.858 138 R HN 0.315 nan 8.270 nan 0.000 0.435 139 L N 0.143 121.373 121.223 0.011 0.000 2.012 139 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 139 L C 2.057 178.925 176.870 -0.004 0.000 1.073 139 L CA 1.994 56.851 54.840 0.029 0.000 0.748 139 L CB -0.438 41.691 42.059 0.116 0.000 0.891 139 L HN 0.289 nan 8.230 nan 0.000 0.431 140 M N -1.059 118.541 119.600 -0.001 0.000 2.086 140 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 140 M C 2.132 178.416 176.300 -0.027 0.000 1.067 140 M CA 1.969 57.257 55.300 -0.021 0.000 1.116 140 M CB -0.598 31.989 32.600 -0.022 0.000 1.348 140 M HN 0.297 nan 8.290 nan 0.000 0.407 141 E N 0.668 120.854 120.200 -0.022 0.000 2.070 141 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 141 E C 2.008 178.597 176.600 -0.019 0.000 1.004 141 E CA 1.361 57.749 56.400 -0.020 0.000 0.805 141 E CB -0.380 29.310 29.700 -0.018 0.000 0.744 141 E HN 0.484 nan 8.360 nan 0.000 0.451 142 L N 0.291 121.499 121.223 -0.025 0.000 2.131 142 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 142 L C 2.578 179.414 176.870 -0.056 0.000 1.092 142 L CA 1.142 55.960 54.840 -0.035 0.000 0.759 142 L CB -0.222 41.812 42.059 -0.042 0.000 0.903 142 L HN 0.061 nan 8.230 nan 0.000 0.435 143 R N -0.460 120.007 120.500 -0.056 0.000 2.080 143 R HA 0.007 4.347 4.340 -0.000 0.000 0.222 143 R C 1.422 177.762 176.300 0.066 0.000 1.107 143 R CA 0.720 56.791 56.100 -0.047 0.000 0.980 143 R CB -0.108 30.165 30.300 -0.045 0.000 0.879 143 R HN 0.331 nan 8.270 nan 0.000 0.439 144 N N 0.949 119.665 118.700 0.026 0.000 2.434 144 N HA -0.022 4.718 4.740 -0.000 0.000 0.196 144 N C -0.394 175.142 175.510 0.044 0.000 1.183 144 N CA 0.237 53.291 53.050 0.007 0.000 0.849 144 N CB 0.260 38.686 38.487 -0.103 0.000 0.992 144 N HN 0.045 nan 8.380 nan 0.000 0.460 145 L N 1.833 123.086 121.223 0.049 0.000 2.257 145 L HA 0.255 4.595 4.340 -0.000 0.000 0.290 145 L C -0.050 176.863 176.870 0.072 0.000 1.044 145 L CA 0.051 54.921 54.840 0.049 0.000 0.810 145 L CB 0.211 42.285 42.059 0.026 0.000 1.193 145 L HN 0.104 nan 8.230 nan 0.000 0.425 146 N N 3.520 122.280 118.700 0.099 0.000 2.758 146 N HA -0.335 4.405 4.740 -0.000 0.000 0.248 146 N C 0.654 176.229 175.510 0.108 0.000 1.076 146 N CA 1.166 54.282 53.050 0.110 0.000 0.696 146 N CB -1.586 36.944 38.487 0.073 0.000 0.979 146 N HN 0.778 nan 8.380 nan 0.000 0.550 147 Y N -0.236 120.037 120.300 -0.044 0.000 2.315 147 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 147 Y C 1.452 177.144 175.900 -0.346 0.000 1.154 147 Y CA 1.821 59.786 58.100 -0.226 0.000 1.229 147 Y CB -0.030 38.224 38.460 -0.344 0.000 0.980 147 Y HN 0.375 nan 8.280 nan 0.000 0.540 148 Y N -1.736 118.622 120.300 0.097 0.000 2.442 148 Y HA 0.081 4.631 4.550 -0.000 0.000 0.250 148 Y C 1.747 177.652 175.900 0.008 0.000 1.113 148 Y CA -0.009 58.109 58.100 0.029 0.000 1.273 148 Y CB -0.080 38.431 38.460 0.085 0.000 1.138 148 Y HN -0.013 nan 8.280 nan 0.000 0.522 149 D N 0.347 120.834 120.400 0.144 0.000 2.133 149 D HA -0.145 4.495 4.640 -0.000 0.000 0.192 149 D C 0.572 176.909 176.300 0.061 0.000 1.001 149 D CA 1.602 55.658 54.000 0.094 0.000 0.844 149 D CB -0.521 40.324 40.800 0.074 0.000 0.944 149 D HN 0.086 nan 8.370 nan 0.000 0.447 150 T N 3.303 117.876 114.554 0.033 0.000 2.779 150 T HA 0.239 4.589 4.350 -0.000 0.000 0.296 150 T C -2.195 172.518 174.700 0.021 0.000 0.938 150 T CA -1.197 60.919 62.100 0.027 0.000 1.119 150 T CB 1.371 70.256 68.868 0.029 0.000 0.891 150 T HN 0.055 nan 8.240 nan 0.000 0.526 151 P HA 0.183 nan 4.420 nan 0.000 0.271 151 P C 1.163 178.474 177.300 0.018 0.000 1.218 151 P CA -0.492 62.625 63.100 0.028 0.000 0.780 151 P CB 0.959 32.674 31.700 0.025 0.000 0.901 152 L N 0.972 122.205 121.223 0.018 0.000 2.034 152 L HA -0.285 4.055 4.340 -0.000 0.000 0.217 152 L C 2.332 179.208 176.870 0.010 0.000 1.077 152 L CA 1.973 56.819 54.840 0.011 0.000 0.769 152 L CB -0.870 41.198 42.059 0.015 0.000 0.890 152 L HN 0.373 nan 8.230 nan 0.000 0.435 153 E N -0.044 120.160 120.200 0.008 0.000 2.065 153 E HA -0.279 4.071 4.350 -0.000 0.000 0.201 153 E C 2.014 178.615 176.600 0.002 0.000 1.016 153 E CA 1.596 57.997 56.400 0.002 0.000 0.818 153 E CB -0.199 29.502 29.700 0.001 0.000 0.749 153 E HN 0.358 nan 8.360 nan 0.000 0.453 154 E N -0.025 120.179 120.200 0.006 0.000 2.107 154 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 154 E C 1.803 178.412 176.600 0.015 0.000 0.982 154 E CA 0.390 56.793 56.400 0.005 0.000 0.809 154 E CB -0.243 29.464 29.700 0.012 0.000 0.756 154 E HN 0.212 nan 8.360 nan 0.000 0.459 155 L N 0.796 122.038 121.223 0.032 0.000 2.046 155 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 155 L C 2.068 178.977 176.870 0.064 0.000 1.077 155 L CA 1.735 56.616 54.840 0.068 0.000 0.747 155 L CB -0.399 41.683 42.059 0.037 0.000 0.896 155 L HN 0.015 nan 8.230 nan 0.000 0.432 156 R N -0.410 120.109 120.500 0.031 0.000 2.105 156 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 156 R C 2.225 178.527 176.300 0.004 0.000 1.135 156 R CA 1.822 57.937 56.100 0.024 0.000 0.967 156 R CB -0.327 29.979 30.300 0.011 0.000 0.861 156 R HN 0.410 nan 8.270 nan 0.000 0.442 157 K N 0.429 120.819 120.400 -0.018 0.000 2.062 157 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 157 K C 2.211 178.745 176.600 -0.110 0.000 1.051 157 K CA 1.162 57.417 56.287 -0.053 0.000 0.941 157 K CB 0.004 32.472 32.500 -0.053 0.000 0.719 157 K HN 0.276 nan 8.250 nan 0.000 0.440 158 Q N 0.463 120.188 119.800 -0.125 0.000 2.050 158 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 158 Q C 2.205 177.964 176.000 -0.401 0.000 0.980 158 Q CA 1.259 56.858 55.803 -0.339 0.000 0.840 158 Q CB -0.148 28.457 28.738 -0.221 0.000 0.898 158 Q HN 0.073 nan 8.270 nan 0.000 0.424 159 R N 0.438 120.920 120.500 -0.030 0.000 2.096 159 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 159 R C 0.888 177.199 176.300 0.020 0.000 1.127 159 R CA 1.710 57.888 56.100 0.130 0.000 0.968 159 R CB -0.600 29.820 30.300 0.201 0.000 0.861 159 R HN 0.378 nan 8.270 nan 0.000 0.440 160 G N -0.226 108.557 108.800 -0.029 0.000 2.165 160 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.226 160 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.226 160 G C 0.013 174.913 174.900 0.000 0.000 1.035 160 G CA 0.159 45.237 45.100 -0.037 0.000 0.744 160 G HN 0.633 nan 8.290 nan 0.000 0.501 161 V N -2.496 117.426 119.914 0.015 0.000 2.953 161 V HA 0.788 4.908 4.120 -0.000 0.000 0.304 161 V C 0.806 176.903 176.094 0.005 0.000 1.073 161 V CA -0.857 61.455 62.300 0.019 0.000 1.064 161 V CB 1.629 33.469 31.823 0.027 0.000 1.047 161 V HN 0.520 nan 8.190 nan 0.000 0.478 162 R N 2.229 122.732 120.500 0.004 0.000 2.215 162 R HA 0.528 4.868 4.340 -0.000 0.000 0.336 162 R C -1.239 175.065 176.300 0.005 0.000 0.996 162 R CA -0.581 55.520 56.100 0.000 0.000 0.847 162 R CB 1.381 31.681 30.300 -0.001 0.000 1.127 162 R HN 0.771 nan 8.270 nan 0.000 0.465 163 V N 6.402 126.319 119.914 0.004 0.000 2.421 163 V HA -0.009 4.111 4.120 -0.000 0.000 0.271 163 V C 1.295 177.400 176.094 0.018 0.000 1.031 163 V CA -0.025 62.279 62.300 0.008 0.000 1.032 163 V CB 1.040 32.862 31.823 -0.002 0.000 1.009 163 V HN 0.679 nan 8.190 nan 0.000 0.477 164 V N 3.746 123.681 119.914 0.036 0.000 2.500 164 V HA 0.090 4.210 4.120 -0.000 0.000 0.243 164 V C 0.723 176.892 176.094 0.125 0.000 1.039 164 V CA 1.143 63.478 62.300 0.060 0.000 1.053 164 V CB -0.316 31.538 31.823 0.052 0.000 0.695 164 V HN 0.963 nan 8.190 nan 0.000 0.463 165 H N -0.673 118.395 119.070 -0.004 0.000 3.123 165 H HA 0.486 5.042 4.556 -0.000 0.000 0.346 165 H C -2.080 173.248 175.328 0.001 0.000 1.138 165 H CA -0.623 55.424 56.048 -0.002 0.000 1.273 165 H CB 1.734 31.495 29.762 -0.002 0.000 1.926 165 H HN 0.117 nan 8.280 nan 0.000 0.524 166 L N 4.350 125.208 121.223 -0.609 0.000 2.376 166 L HA 0.309 4.649 4.340 -0.000 0.000 0.275 166 L C 0.139 176.697 176.870 -0.520 0.000 0.987 166 L CA -0.355 54.261 54.840 -0.372 0.000 0.828 166 L CB 2.273 44.216 42.059 -0.192 0.000 1.249 166 L HN 0.553 nan 8.230 nan 0.000 0.409 167 Q N 2.637 122.300 119.800 -0.229 0.000 2.715 167 Q HA 0.221 4.561 4.340 -0.000 0.000 0.399 167 Q C -0.102 175.889 176.000 -0.016 0.000 1.017 167 Q CA -0.302 55.465 55.803 -0.060 0.000 1.077 167 Q CB 0.940 29.798 28.738 0.200 0.000 1.350 167 Q HN 0.795 nan 8.270 nan 0.000 0.421 168 S N 0.000 115.674 115.700 -0.043 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 168 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517