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 1aun_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGVFEVHNNc PYTVWAAATP VGGGRRLERG QSWWFWAPPG TKMARIWGRT DATA SEQUENCE NcNFDGAGRG WcQTGDcGGV LEcKGWGKPP NTLAEYALNQ FSNLDFWDIS DATA SEQUENCE VIDGFNIPMS FGPTKPGPGK cHGIQcTANI NGEcPGSLRV PGGcNNPcTT DATA SEQUENCE FGGQQYccTQ GPcGPTELSR WFKQRcPDAY SYPQDDPTST FTcTSWTTDY DATA SEQUENCE KVMFcPYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.683 174.600 0.138 0.000 1.055 1 S CA 0.000 58.254 58.200 0.090 0.000 1.107 1 S CB 0.000 63.383 63.200 0.304 0.000 0.593 2 G N 1.715 110.482 108.800 -0.055 0.000 2.189 2 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.267 2 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.267 2 G C 0.115 174.983 174.900 -0.053 0.000 0.975 2 G CA 0.441 45.479 45.100 -0.104 0.000 0.644 2 G HN 1.292 nan 8.290 nan 0.000 0.537 3 V N 0.578 120.436 119.914 -0.093 0.000 2.509 3 V HA 0.720 4.839 4.120 -0.002 0.000 0.284 3 V C -0.012 175.787 176.094 -0.491 0.000 1.047 3 V CA -0.397 61.867 62.300 -0.060 0.000 0.952 3 V CB 1.204 33.079 31.823 0.086 0.000 0.988 3 V HN 0.193 nan 8.190 nan 0.000 0.469 4 F N 2.313 121.984 119.950 -0.466 0.000 2.507 4 F HA 0.490 5.015 4.527 -0.003 0.000 0.325 4 F C 0.212 175.580 175.800 -0.720 0.000 1.116 4 F CA -0.601 56.984 58.000 -0.692 0.000 0.930 4 F CB 1.763 40.012 39.000 -1.251 0.000 1.146 4 F HN 0.464 nan 8.300 nan 0.000 0.447 5 E N 2.892 122.759 120.200 -0.555 0.000 2.158 5 E HA 0.580 4.929 4.350 -0.002 0.000 0.271 5 E C -1.725 174.562 176.600 -0.522 0.000 0.911 5 E CA -0.554 55.292 56.400 -0.924 0.000 0.767 5 E CB 1.644 30.540 29.700 -1.339 0.000 1.120 5 E HN 0.456 nan 8.360 nan 0.000 0.405 6 V N 4.993 124.676 119.914 -0.385 0.000 2.326 6 V HA 0.207 4.326 4.120 -0.002 0.000 0.281 6 V C -0.642 175.390 176.094 -0.105 0.000 1.015 6 V CA -0.725 61.462 62.300 -0.188 0.000 0.823 6 V CB 0.846 32.726 31.823 0.095 0.000 1.009 6 V HN 0.648 nan 8.190 nan 0.000 0.436 7 H N 4.175 123.089 119.070 -0.259 0.000 2.466 7 H HA 0.534 5.089 4.556 -0.002 0.000 0.338 7 H C -0.228 175.070 175.328 -0.050 0.000 1.091 7 H CA -0.397 55.562 56.048 -0.149 0.000 1.207 7 H CB 1.289 30.944 29.762 -0.179 0.000 1.466 7 H HN 0.623 nan 8.280 nan 0.000 0.493 8 N N 3.179 121.560 118.700 -0.533 0.000 2.437 8 N HA 0.085 4.824 4.740 -0.002 0.000 0.259 8 N C -0.440 174.836 175.510 -0.390 0.000 0.983 8 N CA -0.146 52.773 53.050 -0.220 0.000 0.937 8 N CB 0.465 38.879 38.487 -0.122 0.000 1.122 8 N HN 0.813 nan 8.380 nan 0.000 0.499 9 N N 2.720 121.346 118.700 -0.123 0.000 2.204 9 N HA 0.113 4.851 4.740 -0.002 0.000 0.219 9 N C -0.647 174.803 175.510 -0.099 0.000 1.151 9 N CA -0.426 52.596 53.050 -0.046 0.000 0.867 9 N CB 0.279 38.816 38.487 0.083 0.000 1.043 9 N HN 0.420 nan 8.380 nan 0.000 0.516 10 c N 1.513 119.987 118.600 -0.210 0.000 2.605 10 c HA 0.236 4.804 4.570 -0.002 0.000 0.404 10 c C -0.513 173.311 174.090 -0.443 0.000 1.284 10 c CA -1.207 54.856 56.329 -0.444 0.000 2.199 10 c CB 1.494 43.445 42.510 -0.932 0.000 2.647 10 c HN 0.369 nan 8.230 nan 0.000 0.604 11 P HA -0.109 nan 4.420 nan 0.000 0.218 11 P C -0.074 177.150 177.300 -0.127 0.000 1.149 11 P CA 1.623 64.627 63.100 -0.159 0.000 0.817 11 P CB -0.069 31.627 31.700 -0.006 0.000 0.785 12 Y N -1.172 119.124 120.300 -0.007 0.000 2.392 12 Y HA 0.578 5.126 4.550 -0.002 0.000 0.323 12 Y C 0.674 176.526 175.900 -0.081 0.000 1.291 12 Y CA -1.383 56.706 58.100 -0.019 0.000 1.345 12 Y CB -0.941 37.530 38.460 0.018 0.000 1.320 12 Y HN -0.391 nan 8.280 nan 0.000 0.518 13 T N 1.640 116.241 114.554 0.078 0.000 2.913 13 T HA 0.450 4.799 4.350 -0.002 0.000 0.297 13 T C -0.682 173.935 174.700 -0.138 0.000 1.029 13 T CA -0.446 61.518 62.100 -0.226 0.000 1.104 13 T CB 0.771 69.312 68.868 -0.545 0.000 0.964 13 T HN 0.525 nan 8.240 nan 0.000 0.532 14 V N 3.071 122.780 119.914 -0.342 0.000 2.577 14 V HA 0.307 4.426 4.120 -0.002 0.000 0.303 14 V C -0.727 175.191 176.094 -0.293 0.000 1.042 14 V CA -1.043 61.141 62.300 -0.194 0.000 0.872 14 V CB 1.877 33.476 31.823 -0.374 0.000 0.998 14 V HN 0.867 nan 8.190 nan 0.000 0.423 15 W N 4.149 125.338 121.300 -0.184 0.000 2.316 15 W HA 0.594 5.253 4.660 -0.002 0.000 0.339 15 W C 0.555 176.900 176.519 -0.291 0.000 1.002 15 W CA -0.550 56.673 57.345 -0.203 0.000 1.465 15 W CB 1.306 30.715 29.460 -0.085 0.000 1.300 15 W HN 0.694 nan 8.180 nan 0.000 0.378 16 A N 3.033 125.755 122.820 -0.164 0.000 2.466 16 A HA 0.636 4.955 4.320 -0.002 0.000 0.238 16 A C -0.066 177.307 177.584 -0.350 0.000 1.074 16 A CA 0.154 52.127 52.037 -0.107 0.000 0.774 16 A CB 0.502 19.613 19.000 0.186 0.000 1.015 16 A HN 0.665 nan 8.150 nan 0.000 0.498 17 A N 0.065 122.634 122.820 -0.420 0.000 2.572 17 A HA 0.906 5.224 4.320 -0.002 0.000 0.295 17 A C -0.456 176.770 177.584 -0.596 0.000 1.072 17 A CA 0.026 51.595 52.037 -0.779 0.000 0.691 17 A CB 1.429 19.407 19.000 -1.704 0.000 1.291 17 A HN 2.624 nan 8.150 nan 0.000 0.404 18 A N 0.470 123.063 122.820 -0.378 0.000 2.555 18 A HA 0.874 5.193 4.320 -0.002 0.000 0.297 18 A C -0.518 177.047 177.584 -0.032 0.000 1.060 18 A CA 0.194 52.139 52.037 -0.154 0.000 0.710 18 A CB 1.123 19.890 19.000 -0.389 0.000 1.282 18 A HN 2.262 nan 8.150 nan 0.000 0.399 19 T N -0.326 114.328 114.554 0.166 0.000 2.903 19 T HA 0.782 5.131 4.350 -0.002 0.000 0.299 19 T C -2.640 172.121 174.700 0.101 0.000 1.093 19 T CA -1.439 60.773 62.100 0.185 0.000 1.002 19 T CB 2.309 71.426 68.868 0.415 0.000 1.127 19 T HN 0.310 nan 8.240 nan 0.000 0.488 20 P HA 0.170 nan 4.420 nan 0.000 0.249 20 P C 0.284 177.590 177.300 0.011 0.000 1.229 20 P CA 0.080 63.208 63.100 0.046 0.000 0.788 20 P CB -0.064 31.653 31.700 0.027 0.000 1.072 21 V N -5.038 114.857 119.914 -0.030 0.000 2.864 21 V HA 0.914 5.033 4.120 -0.002 0.000 0.314 21 V C 0.786 176.676 176.094 -0.339 0.000 1.073 21 V CA -0.067 62.190 62.300 -0.071 0.000 0.956 21 V CB 1.026 32.861 31.823 0.021 0.000 1.023 21 V HN 0.263 nan 8.190 nan 0.000 0.435 22 G N 1.169 109.754 108.800 -0.359 0.000 3.141 22 G HA2 0.361 4.320 3.960 -0.002 0.000 0.205 22 G HA3 0.361 4.320 3.960 -0.002 0.000 0.205 22 G C 1.405 176.329 174.900 0.040 0.000 1.924 22 G CA 1.015 45.711 45.100 -0.674 0.000 1.573 22 G HN 2.762 nan 8.290 nan 0.000 0.591 23 G N -0.501 108.317 108.800 0.030 0.000 3.299 23 G HA2 0.508 4.467 3.960 -0.002 0.000 0.251 23 G HA3 0.508 4.467 3.960 -0.002 0.000 0.251 23 G C 1.234 176.092 174.900 -0.070 0.000 1.741 23 G CA 1.342 46.461 45.100 0.032 0.000 1.151 23 G HN 2.775 nan 8.290 nan 0.000 0.561 24 G N -0.790 107.850 108.800 -0.267 0.000 2.616 24 G HA2 0.771 4.730 3.960 -0.002 0.000 0.294 24 G HA3 0.771 4.730 3.960 -0.002 0.000 0.294 24 G C -1.558 172.795 174.900 -0.912 0.000 1.489 24 G CA 0.563 45.285 45.100 -0.630 0.000 0.836 24 G HN 1.366 nan 8.290 nan 0.000 0.527 25 R N 0.166 120.048 120.500 -1.030 0.000 2.561 25 R HA 0.505 4.844 4.340 -0.002 0.000 0.266 25 R C -0.713 175.240 176.300 -0.577 0.000 1.091 25 R CA -0.861 54.706 56.100 -0.888 0.000 0.927 25 R CB 1.464 30.870 30.300 -1.491 0.000 1.240 25 R HN 0.613 nan 8.270 nan 0.000 0.449 26 R N 4.657 124.880 120.500 -0.463 0.000 2.347 26 R HA 0.345 4.684 4.340 -0.002 0.000 0.304 26 R C -0.906 175.086 176.300 -0.512 0.000 1.072 26 R CA -0.097 55.623 56.100 -0.634 0.000 0.980 26 R CB 0.361 30.349 30.300 -0.519 0.000 0.986 26 R HN 0.611 nan 8.270 nan 0.000 0.448 27 L N 4.772 125.669 121.223 -0.544 0.000 2.372 27 L HA 0.369 4.708 4.340 -0.002 0.000 0.273 27 L C 0.042 176.695 176.870 -0.362 0.000 0.989 27 L CA -0.548 54.085 54.840 -0.344 0.000 0.841 27 L CB 1.915 43.855 42.059 -0.199 0.000 1.225 27 L HN 0.582 nan 8.230 nan 0.000 0.414 28 E N 2.408 122.434 120.200 -0.289 0.000 2.345 28 E HA 0.245 4.594 4.350 -0.002 0.000 0.259 28 E C -0.085 176.393 176.600 -0.203 0.000 1.117 28 E CA -0.804 55.450 56.400 -0.244 0.000 0.913 28 E CB 1.342 30.934 29.700 -0.180 0.000 1.057 28 E HN 0.380 nan 8.360 nan 0.000 0.432 29 R N -0.026 120.368 120.500 -0.177 0.000 2.583 29 R HA -0.038 4.301 4.340 -0.002 0.000 0.274 29 R C 0.792 177.016 176.300 -0.127 0.000 0.998 29 R CA 1.412 57.412 56.100 -0.165 0.000 1.081 29 R CB -0.151 30.075 30.300 -0.123 0.000 0.940 29 R HN 0.815 nan 8.270 nan 0.000 0.413 30 G N 2.227 110.931 108.800 -0.161 0.000 2.241 30 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.244 30 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.244 30 G C 0.013 174.908 174.900 -0.008 0.000 0.998 30 G CA 0.128 45.218 45.100 -0.018 0.000 0.621 30 G HN 0.610 nan 8.290 nan 0.000 0.519 31 Q N 0.480 120.192 119.800 -0.146 0.000 2.260 31 Q HA 0.654 4.993 4.340 -0.002 0.000 0.242 31 Q C -0.338 175.623 176.000 -0.066 0.000 0.932 31 Q CA 0.112 55.882 55.803 -0.054 0.000 0.891 31 Q CB 1.384 30.079 28.738 -0.072 0.000 1.222 31 Q HN 0.264 nan 8.270 nan 0.000 0.453 32 S N 0.516 116.284 115.700 0.113 0.000 2.568 32 S HA 0.539 5.008 4.470 -0.002 0.000 0.293 32 S C -1.858 172.855 174.600 0.188 0.000 1.089 32 S CA -0.679 57.581 58.200 0.101 0.000 0.945 32 S CB 1.134 64.379 63.200 0.075 0.000 1.077 32 S HN 0.537 nan 8.310 nan 0.000 0.485 33 W N 2.482 123.705 121.300 -0.129 0.000 2.656 33 W HA 0.715 5.374 4.660 -0.003 0.000 0.327 33 W C -2.498 173.982 176.519 -0.064 0.000 1.041 33 W CA -1.790 55.570 57.345 0.025 0.000 1.229 33 W CB 0.598 30.098 29.460 0.068 0.000 1.397 33 W HN 0.632 nan 8.180 nan 0.000 0.479 34 W N 8.464 129.806 121.300 0.069 0.000 2.587 34 W HA 0.568 5.227 4.660 -0.002 0.000 0.324 34 W C -0.677 175.758 176.519 -0.140 0.000 1.040 34 W CA -0.720 56.560 57.345 -0.109 0.000 1.222 34 W CB 1.087 30.544 29.460 -0.004 0.000 1.381 34 W HN 0.225 nan 8.180 nan 0.000 0.483 35 F N 0.997 120.902 119.950 -0.076 0.000 2.662 35 F HA 0.756 5.282 4.527 -0.002 0.000 0.312 35 F C -1.705 174.227 175.800 0.221 0.000 1.113 35 F CA -2.246 55.732 58.000 -0.038 0.000 0.951 35 F CB 1.241 40.019 39.000 -0.370 0.000 1.344 35 F HN 0.356 nan 8.300 nan 0.000 0.462 36 W N 2.373 123.849 121.300 0.294 0.000 2.702 36 W HA 0.835 5.494 4.660 -0.002 0.000 0.331 36 W C -1.705 175.013 176.519 0.332 0.000 1.049 36 W CA -1.248 56.233 57.345 0.227 0.000 1.230 36 W CB 2.066 31.616 29.460 0.150 0.000 1.408 36 W HN 0.878 nan 8.180 nan 0.000 0.492 37 A N 7.138 129.738 122.820 -0.366 0.000 2.287 37 A HA 0.698 5.016 4.320 -0.002 0.000 0.317 37 A C -2.642 174.261 177.584 -1.135 0.000 1.220 37 A CA -1.718 50.070 52.037 -0.415 0.000 0.835 37 A CB 0.672 19.728 19.000 0.093 0.000 1.180 37 A HN 0.455 nan 8.150 nan 0.000 0.500 38 P HA 0.166 nan 4.420 nan 0.000 0.269 38 P C -2.487 174.593 177.300 -0.366 0.000 1.215 38 P CA -0.732 61.816 63.100 -0.920 0.000 0.780 38 P CB -0.034 31.454 31.700 -0.352 0.000 0.898 39 P HA -0.006 nan 4.420 nan 0.000 0.268 39 P C 0.805 178.092 177.300 -0.021 0.000 1.204 39 P CA 0.915 63.950 63.100 -0.107 0.000 0.768 39 P CB 0.236 31.977 31.700 0.069 0.000 0.842 40 G N 1.819 110.604 108.800 -0.026 0.000 2.195 40 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.246 40 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.246 40 G C 0.295 175.217 174.900 0.037 0.000 0.984 40 G CA 0.051 45.171 45.100 0.033 0.000 0.633 40 G HN 0.630 nan 8.290 nan 0.000 0.525 41 T N 2.367 116.937 114.554 0.026 0.000 2.866 41 T HA 0.410 4.759 4.350 -0.002 0.000 0.293 41 T C 0.500 175.226 174.700 0.043 0.000 1.005 41 T CA 0.869 62.992 62.100 0.039 0.000 1.162 41 T CB 0.700 69.617 68.868 0.083 0.000 0.968 41 T HN 0.554 nan 8.240 nan 0.000 0.530 42 K N 2.449 122.846 120.400 -0.005 0.000 2.395 42 K HA 0.555 4.874 4.320 -0.002 0.000 0.245 42 K C 0.377 176.935 176.600 -0.071 0.000 1.017 42 K CA -1.208 55.066 56.287 -0.022 0.000 0.852 42 K CB 1.196 33.700 32.500 0.007 0.000 1.311 42 K HN 0.465 nan 8.250 nan 0.000 0.452 43 M N -0.089 119.471 119.600 -0.066 0.000 2.253 43 M HA -0.274 4.204 4.480 -0.002 0.000 0.199 43 M C -0.437 175.822 176.300 -0.069 0.000 0.342 43 M CA 0.412 55.694 55.300 -0.030 0.000 0.417 43 M CB -1.660 30.981 32.600 0.069 0.000 1.338 43 M HN 0.704 nan 8.290 nan 0.000 0.920 44 A N 1.416 124.043 122.820 -0.321 0.000 2.295 44 A HA 0.911 5.230 4.320 -0.002 0.000 0.318 44 A C 0.331 177.665 177.584 -0.416 0.000 1.134 44 A CA -0.523 51.225 52.037 -0.481 0.000 0.827 44 A CB 0.909 19.218 19.000 -1.152 0.000 1.136 44 A HN 0.614 nan 8.150 nan 0.000 0.493 45 R N 0.418 120.815 120.500 -0.172 0.000 2.740 45 R HA 0.807 5.146 4.340 -0.002 0.000 0.273 45 R C -1.838 174.596 176.300 0.223 0.000 0.998 45 R CA -0.657 55.425 56.100 -0.031 0.000 0.900 45 R CB 1.311 31.496 30.300 -0.191 0.000 1.223 45 R HN 0.457 nan 8.270 nan 0.000 0.466 46 I N 1.669 122.383 120.570 0.239 0.000 2.533 46 I HA 0.628 4.796 4.170 -0.002 0.000 0.290 46 I C -1.160 175.212 176.117 0.424 0.000 1.056 46 I CA -0.542 60.917 61.300 0.264 0.000 1.057 46 I CB 1.635 39.672 38.000 0.063 0.000 1.240 46 I HN 0.862 nan 8.210 nan 0.000 0.423 47 W N 4.219 125.620 121.300 0.167 0.000 2.988 47 W HA 0.874 5.532 4.660 -0.003 0.000 0.355 47 W C -1.167 175.516 176.519 0.272 0.000 1.233 47 W CA -1.114 56.352 57.345 0.200 0.000 1.176 47 W CB 0.918 30.412 29.460 0.056 0.000 1.477 47 W HN 0.556 nan 8.180 nan 0.000 0.582 48 G N 1.050 109.988 108.800 0.229 0.000 2.482 48 G HA2 0.738 4.697 3.960 -0.002 0.000 0.317 48 G HA3 0.738 4.697 3.960 -0.002 0.000 0.317 48 G C -1.599 173.297 174.900 -0.006 0.000 1.241 48 G CA -1.405 43.524 45.100 -0.284 0.000 0.967 48 G HN 0.517 nan 8.290 nan 0.000 0.482 49 R N 0.318 120.818 120.500 -0.000 0.000 2.562 49 R HA 0.632 4.971 4.340 -0.002 0.000 0.298 49 R C -0.128 176.259 176.300 0.145 0.000 0.961 49 R CA -0.671 55.501 56.100 0.120 0.000 0.881 49 R CB 2.007 32.390 30.300 0.138 0.000 1.159 49 R HN 0.667 nan 8.270 nan 0.000 0.450 50 T N -0.525 114.074 114.554 0.074 0.000 2.918 50 T HA 0.258 4.607 4.350 -0.002 0.000 0.286 50 T C 0.318 174.999 174.700 -0.032 0.000 1.026 50 T CA -0.855 61.293 62.100 0.080 0.000 1.031 50 T CB 1.254 70.092 68.868 -0.050 0.000 1.046 50 T HN 0.617 nan 8.240 nan 0.000 0.479 51 N N 0.481 119.189 118.700 0.013 0.000 2.671 51 N HA -0.148 4.591 4.740 -0.002 0.000 0.261 51 N C -0.560 174.686 175.510 -0.440 0.000 1.053 51 N CA 0.160 53.138 53.050 -0.121 0.000 0.732 51 N CB -1.799 36.635 38.487 -0.088 0.000 0.887 51 N HN 0.816 nan 8.380 nan 0.000 0.546 52 c N 0.675 118.669 118.600 -1.011 0.000 2.325 52 c HA 0.670 5.239 4.570 -0.002 0.000 0.370 52 c C 0.827 174.116 174.090 -1.334 0.000 1.217 52 c CA -0.794 54.653 56.329 -1.470 0.000 2.254 52 c CB 1.535 42.737 42.510 -2.180 0.000 2.282 52 c HN 0.668 nan 8.230 nan 0.000 0.564 53 N N 0.575 118.292 118.700 -1.638 0.000 2.599 53 N HA 0.471 5.210 4.740 -0.002 0.000 0.283 53 N C -1.905 172.728 175.510 -1.462 0.000 1.160 53 N CA -0.178 52.085 53.050 -1.312 0.000 0.869 53 N CB 0.612 38.221 38.487 -1.462 0.000 1.448 53 N HN 0.497 nan 8.380 nan 0.000 0.535 54 F N 0.986 120.606 119.950 -0.551 0.000 2.538 54 F HA 0.369 4.895 4.527 -0.002 0.000 0.325 54 F C 0.986 176.674 175.800 -0.185 0.000 1.066 54 F CA -0.617 57.174 58.000 -0.348 0.000 0.946 54 F CB 1.279 40.141 39.000 -0.230 0.000 1.199 54 F HN 0.360 nan 8.300 nan 0.000 0.473 55 D N 0.143 120.603 120.400 0.100 0.000 2.507 55 D HA 0.260 4.898 4.640 -0.002 0.000 0.280 55 D C 1.359 177.703 176.300 0.074 0.000 1.219 55 D CA -0.365 53.677 54.000 0.069 0.000 1.085 55 D CB -0.078 40.764 40.800 0.069 0.000 1.134 55 D HN 0.569 nan 8.370 nan 0.000 0.583 56 G N -1.328 107.501 108.800 0.049 0.000 2.484 56 G HA2 0.037 3.996 3.960 -0.002 0.000 0.218 56 G HA3 0.037 3.996 3.960 -0.002 0.000 0.218 56 G C 1.267 176.180 174.900 0.022 0.000 1.130 56 G CA 0.741 45.860 45.100 0.032 0.000 0.784 56 G HN 0.622 nan 8.290 nan 0.000 0.543 57 A N -0.468 122.371 122.820 0.031 0.000 2.251 57 A HA 0.487 4.805 4.320 -0.002 0.000 0.209 57 A C 1.909 179.496 177.584 0.006 0.000 1.187 57 A CA 1.231 53.279 52.037 0.020 0.000 0.823 57 A CB -0.289 18.729 19.000 0.030 0.000 0.846 57 A HN 1.497 nan 8.150 nan 0.000 0.486 58 G N -0.079 108.727 108.800 0.011 0.000 2.131 58 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.223 58 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.223 58 G C 0.132 175.082 174.900 0.083 0.000 0.990 58 G CA 0.149 45.210 45.100 -0.064 0.000 0.671 58 G HN 1.108 nan 8.290 nan 0.000 0.521 59 R N -0.447 120.175 120.500 0.203 0.000 2.460 59 R HA 0.816 5.155 4.340 -0.002 0.000 0.303 59 R C 0.506 176.973 176.300 0.279 0.000 0.968 59 R CA -0.095 56.155 56.100 0.250 0.000 0.889 59 R CB 1.997 32.383 30.300 0.144 0.000 1.123 59 R HN 1.033 nan 8.270 nan 0.000 0.455 60 G N 2.097 110.995 108.800 0.164 0.000 2.474 60 G HA2 0.397 4.356 3.960 -0.002 0.000 0.234 60 G HA3 0.397 4.356 3.960 -0.002 0.000 0.234 60 G C -2.159 172.612 174.900 -0.215 0.000 1.204 60 G CA -0.554 44.365 45.100 -0.301 0.000 0.939 60 G HN 0.800 nan 8.290 nan 0.000 0.491 61 W N -1.416 119.472 121.300 -0.687 0.000 3.137 61 W HA 0.739 5.398 4.660 -0.002 0.000 0.324 61 W C -1.162 175.006 176.519 -0.585 0.000 1.253 61 W CA -1.378 55.690 57.345 -0.461 0.000 1.183 61 W CB 0.816 30.108 29.460 -0.280 0.000 1.424 61 W HN 0.629 nan 8.180 nan 0.000 0.566 62 c N 1.759 120.213 118.600 -0.244 0.000 2.712 62 c HA 0.317 4.886 4.570 -0.002 0.000 0.308 62 c C 1.501 175.559 174.090 -0.053 0.000 1.201 62 c CA -0.477 55.679 56.329 -0.288 0.000 1.554 62 c CB 1.971 44.344 42.510 -0.228 0.000 2.117 62 c HN 0.978 nan 8.230 nan 0.000 0.480 63 Q N 0.861 120.624 119.800 -0.062 0.000 2.124 63 Q HA -0.076 4.263 4.340 -0.002 0.000 0.202 63 Q C 0.719 176.718 176.000 -0.002 0.000 0.977 63 Q CA 1.635 57.433 55.803 -0.008 0.000 0.850 63 Q CB 0.289 29.010 28.738 -0.028 0.000 0.901 63 Q HN 0.943 nan 8.270 nan 0.000 0.429 64 T N -5.425 109.129 114.554 -0.000 0.000 2.909 64 T HA 0.563 4.911 4.350 -0.002 0.000 0.299 64 T C 0.491 175.242 174.700 0.085 0.000 1.073 64 T CA -0.272 61.845 62.100 0.028 0.000 0.999 64 T CB 1.756 70.635 68.868 0.020 0.000 1.098 64 T HN 0.348 nan 8.240 nan 0.000 0.477 65 G N 1.396 110.257 108.800 0.103 0.000 2.166 65 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.260 65 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.260 65 G C -0.033 175.073 174.900 0.342 0.000 0.986 65 G CA 0.233 45.473 45.100 0.233 0.000 0.683 65 G HN 1.111 nan 8.290 nan 0.000 0.527 66 D N 0.531 121.041 120.400 0.183 0.000 2.531 66 D HA 0.203 4.842 4.640 -0.002 0.000 0.239 66 D C 1.358 177.789 176.300 0.219 0.000 1.144 66 D CA 0.634 54.737 54.000 0.171 0.000 0.869 66 D CB 0.141 40.998 40.800 0.095 0.000 1.160 66 D HN 0.739 nan 8.370 nan 0.000 0.484 67 c N 2.508 121.271 118.600 0.272 0.000 2.494 67 c HA 0.735 5.304 4.570 -0.002 0.000 0.424 67 c C 1.197 175.396 174.090 0.182 0.000 1.188 67 c CA -0.285 56.210 56.329 0.276 0.000 1.620 67 c CB -0.693 42.066 42.510 0.415 0.000 1.706 67 c HN 0.718 nan 8.230 nan 0.000 0.543 68 G N 0.993 109.874 108.800 0.135 0.000 2.198 68 G HA2 0.239 4.198 3.960 -0.002 0.000 0.257 68 G HA3 0.239 4.198 3.960 -0.002 0.000 0.257 68 G C 1.107 176.075 174.900 0.112 0.000 1.042 68 G CA 0.564 45.725 45.100 0.102 0.000 0.791 68 G HN 2.598 nan 8.290 nan 0.000 0.502 69 G N -2.894 105.988 108.800 0.137 0.000 2.153 69 G HA2 0.096 4.055 3.960 -0.002 0.000 0.252 69 G HA3 0.096 4.055 3.960 -0.002 0.000 0.252 69 G C 0.774 175.815 174.900 0.234 0.000 0.994 69 G CA 1.348 46.545 45.100 0.161 0.000 0.698 69 G HN 2.332 nan 8.290 nan 0.000 0.521 70 V N -3.071 116.983 119.914 0.233 0.000 2.864 70 V HA 0.839 4.958 4.120 -0.002 0.000 0.314 70 V C 1.353 177.480 176.094 0.055 0.000 1.073 70 V CA -0.391 62.010 62.300 0.168 0.000 0.956 70 V CB 1.767 33.629 31.823 0.064 0.000 1.023 70 V HN 0.511 nan 8.190 nan 0.000 0.435 71 L N 1.430 122.448 121.223 -0.341 0.000 2.068 71 L HA 0.289 4.627 4.340 -0.002 0.000 0.204 71 L C 1.328 177.993 176.870 -0.342 0.000 1.076 71 L CA 1.599 55.998 54.840 -0.735 0.000 0.753 71 L CB -0.343 41.134 42.059 -0.969 0.000 0.910 71 L HN 0.869 nan 8.230 nan 0.000 0.439 72 E N 0.471 120.537 120.200 -0.224 0.000 1.936 72 E HA 0.147 4.496 4.350 -0.002 0.000 0.267 72 E C -0.385 176.177 176.600 -0.063 0.000 1.076 72 E CA -0.611 55.702 56.400 -0.145 0.000 0.870 72 E CB 0.117 29.754 29.700 -0.105 0.000 1.093 72 E HN 0.325 nan 8.360 nan 0.000 0.411 73 c N 3.056 121.625 118.600 -0.051 0.000 2.611 73 c HA -0.011 4.558 4.570 -0.002 0.000 0.416 73 c C 1.544 175.680 174.090 0.075 0.000 1.366 73 c CA 0.010 56.370 56.329 0.052 0.000 1.761 73 c CB -0.203 42.362 42.510 0.092 0.000 2.619 73 c HN 0.743 nan 8.230 nan 0.000 0.606 74 K N 0.879 121.338 120.400 0.098 0.000 2.399 74 K HA 0.286 4.604 4.320 -0.002 0.000 0.196 74 K C 0.906 177.556 176.600 0.083 0.000 1.103 74 K CA 0.470 56.798 56.287 0.069 0.000 0.986 74 K CB 0.546 33.067 32.500 0.034 0.000 0.952 74 K HN 0.878 nan 8.250 nan 0.000 0.541 75 G N -1.196 107.688 108.800 0.139 0.000 3.015 75 G HA2 0.358 4.317 3.960 -0.002 0.000 0.281 75 G HA3 0.358 4.317 3.960 -0.002 0.000 0.281 75 G C -1.275 173.842 174.900 0.361 0.000 1.386 75 G CA -0.806 44.353 45.100 0.098 0.000 0.959 75 G HN -0.069 nan 8.290 nan 0.000 0.522 76 W N -0.163 121.158 121.300 0.035 0.000 2.126 76 W HA 0.542 5.202 4.660 -0.000 0.000 0.346 76 W C 0.880 177.313 176.519 -0.143 0.000 1.279 76 W CA -0.508 56.738 57.345 -0.165 0.000 1.259 76 W CB 0.285 29.590 29.460 -0.258 0.000 1.133 76 W HN 0.645 nan 8.180 nan 0.000 0.592 77 G N 1.503 110.150 108.800 -0.256 0.000 2.528 77 G HA2 0.260 4.219 3.960 -0.002 0.000 0.289 77 G HA3 0.260 4.219 3.960 -0.002 0.000 0.289 77 G C -0.632 174.206 174.900 -0.102 0.000 1.192 77 G CA -0.746 44.313 45.100 -0.067 0.000 0.921 77 G HN 0.177 nan 8.290 nan 0.000 0.512 78 K N 1.063 121.460 120.400 -0.006 0.000 2.297 78 K HA 0.272 4.591 4.320 -0.002 0.000 0.286 78 K C -2.250 174.317 176.600 -0.055 0.000 1.053 78 K CA -1.517 54.759 56.287 -0.018 0.000 0.940 78 K CB 1.317 33.828 32.500 0.018 0.000 1.019 78 K HN 0.108 nan 8.250 nan 0.000 0.475 79 P HA 0.115 nan 4.420 nan 0.000 0.270 79 P C -2.520 174.759 177.300 -0.035 0.000 1.223 79 P CA -0.994 62.060 63.100 -0.075 0.000 0.785 79 P CB 0.099 31.754 31.700 -0.075 0.000 0.923 80 P HA 0.237 nan 4.420 nan 0.000 0.290 80 P C -1.356 175.935 177.300 -0.016 0.000 1.276 80 P CA -0.265 62.831 63.100 -0.005 0.000 0.808 80 P CB 0.644 32.379 31.700 0.058 0.000 0.966 81 N N -0.159 118.509 118.700 -0.055 0.000 2.503 81 N HA 0.152 4.890 4.740 -0.002 0.000 0.287 81 N C -0.947 174.530 175.510 -0.055 0.000 1.096 81 N CA -0.589 52.427 53.050 -0.057 0.000 0.936 81 N CB 0.287 38.705 38.487 -0.114 0.000 1.570 81 N HN 0.037 nan 8.380 nan 0.000 0.504 82 T N 2.402 116.937 114.554 -0.031 0.000 2.928 82 T HA 0.308 4.657 4.350 -0.002 0.000 0.305 82 T C 0.212 174.955 174.700 0.071 0.000 1.035 82 T CA -0.050 62.058 62.100 0.014 0.000 1.145 82 T CB 0.145 68.975 68.868 -0.063 0.000 0.963 82 T HN 0.369 nan 8.240 nan 0.000 0.545 83 L N 1.802 123.058 121.223 0.054 0.000 2.362 83 L HA 0.724 5.063 4.340 -0.002 0.000 0.271 83 L C -0.051 176.859 176.870 0.066 0.000 1.002 83 L CA -1.312 53.550 54.840 0.037 0.000 0.818 83 L CB 1.823 43.822 42.059 -0.100 0.000 1.298 83 L HN 0.677 nan 8.230 nan 0.000 0.420 84 A N 2.562 125.387 122.820 0.008 0.000 2.273 84 A HA 0.673 4.992 4.320 -0.002 0.000 0.315 84 A C -0.665 176.933 177.584 0.023 0.000 1.256 84 A CA -0.473 51.492 52.037 -0.119 0.000 0.851 84 A CB 0.628 19.184 19.000 -0.741 0.000 1.172 84 A HN 0.769 nan 8.150 nan 0.000 0.508 85 E N 0.891 121.248 120.200 0.262 0.000 2.227 85 E HA 0.649 4.998 4.350 -0.002 0.000 0.268 85 E C -1.434 175.445 176.600 0.466 0.000 0.907 85 E CA -0.610 55.908 56.400 0.198 0.000 0.786 85 E CB 2.222 31.957 29.700 0.057 0.000 1.191 85 E HN 0.728 nan 8.360 nan 0.000 0.411 86 Y N -1.310 119.117 120.300 0.212 0.000 2.624 86 Y HA 0.764 5.312 4.550 -0.002 0.000 0.334 86 Y C -1.892 174.109 175.900 0.168 0.000 1.155 86 Y CA -1.288 56.965 58.100 0.255 0.000 1.046 86 Y CB 1.204 39.819 38.460 0.258 0.000 1.316 86 Y HN 0.522 nan 8.280 nan 0.000 0.457 87 A N 3.108 126.160 122.820 0.387 0.000 2.456 87 A HA 0.684 5.003 4.320 -0.002 0.000 0.288 87 A C -1.930 175.854 177.584 0.334 0.000 1.042 87 A CA -0.723 51.471 52.037 0.262 0.000 0.738 87 A CB 0.682 19.788 19.000 0.176 0.000 1.266 87 A HN 0.797 nan 8.150 nan 0.000 0.407 88 L N 1.443 122.823 121.223 0.262 0.000 2.343 88 L HA 0.460 4.799 4.340 -0.002 0.000 0.275 88 L C 0.284 177.188 176.870 0.058 0.000 1.056 88 L CA -0.837 54.083 54.840 0.133 0.000 0.804 88 L CB 0.883 42.965 42.059 0.038 0.000 1.203 88 L HN 0.910 nan 8.230 nan 0.000 0.440 89 N N 0.555 119.245 118.700 -0.016 0.000 2.738 89 N HA -0.176 4.563 4.740 -0.002 0.000 0.249 89 N C -0.447 175.137 175.510 0.122 0.000 1.047 89 N CA 0.378 53.424 53.050 -0.007 0.000 0.707 89 N CB -0.883 37.564 38.487 -0.066 0.000 0.937 89 N HN 0.547 nan 8.380 nan 0.000 0.545 90 Q N -0.269 119.664 119.800 0.222 0.000 2.247 90 Q HA 0.326 4.665 4.340 -0.002 0.000 0.184 90 Q C 0.461 176.656 176.000 0.326 0.000 1.067 90 Q CA -0.616 55.367 55.803 0.300 0.000 1.115 90 Q CB 0.139 29.131 28.738 0.423 0.000 1.147 90 Q HN 0.336 nan 8.270 nan 0.000 0.599 91 F N 2.083 122.153 119.950 0.200 0.000 2.637 91 F HA -0.201 4.324 4.527 -0.002 0.000 0.372 91 F C 0.941 176.860 175.800 0.198 0.000 1.107 91 F CA 1.500 59.601 58.000 0.168 0.000 1.325 91 F CB 0.250 39.321 39.000 0.118 0.000 1.016 91 F HN 0.736 nan 8.300 nan 0.000 0.593 92 S N 2.453 117.703 115.700 -0.749 0.000 3.587 92 S HA -0.355 4.114 4.470 -0.002 0.000 0.337 92 S C 0.378 174.889 174.600 -0.147 0.000 1.119 92 S CA 0.929 58.829 58.200 -0.501 0.000 0.976 92 S CB -2.645 60.316 63.200 -0.398 0.000 0.922 92 S HN 1.804 nan 8.310 nan 0.000 0.503 93 N N -0.514 118.151 118.700 -0.057 0.000 2.738 93 N HA -0.160 4.579 4.740 -0.002 0.000 0.249 93 N C -0.523 174.999 175.510 0.021 0.000 1.047 93 N CA 1.528 54.597 53.050 0.033 0.000 0.707 93 N CB -1.588 36.933 38.487 0.056 0.000 0.937 93 N HN 0.892 nan 8.380 nan 0.000 0.545 94 L N -0.185 121.055 121.223 0.028 0.000 2.354 94 L HA 0.502 4.841 4.340 -0.002 0.000 0.269 94 L C -0.247 176.611 176.870 -0.021 0.000 1.005 94 L CA -1.049 53.748 54.840 -0.072 0.000 0.819 94 L CB 1.569 43.458 42.059 -0.282 0.000 1.311 94 L HN 0.014 nan 8.230 nan 0.000 0.423 95 D N 1.740 122.119 120.400 -0.036 0.000 2.198 95 D HA 0.431 5.070 4.640 -0.002 0.000 0.245 95 D C -0.956 175.386 176.300 0.069 0.000 1.079 95 D CA 0.189 54.270 54.000 0.134 0.000 0.854 95 D CB 1.466 42.398 40.800 0.220 0.000 1.148 95 D HN 0.035 nan 8.370 nan 0.000 0.456 96 F N 2.909 123.005 119.950 0.244 0.000 2.458 96 F HA 0.520 5.046 4.527 -0.002 0.000 0.336 96 F C 0.031 176.008 175.800 0.294 0.000 1.114 96 F CA -0.817 57.284 58.000 0.169 0.000 0.987 96 F CB 1.249 40.310 39.000 0.101 0.000 1.130 96 F HN 0.277 nan 8.300 nan 0.000 0.458 97 W N 2.469 123.905 121.300 0.227 0.000 3.074 97 W HA 0.662 5.320 4.660 -0.004 0.000 0.332 97 W C -2.027 174.660 176.519 0.280 0.000 1.253 97 W CA -1.329 56.139 57.345 0.206 0.000 1.180 97 W CB 1.418 30.828 29.460 -0.083 0.000 1.445 97 W HN 0.621 nan 8.180 nan 0.000 0.573 98 D N -0.903 119.861 120.400 0.607 0.000 2.725 98 D HA 0.596 5.235 4.640 -0.002 0.000 0.292 98 D C -1.870 174.794 176.300 0.607 0.000 1.288 98 D CA -0.791 53.510 54.000 0.501 0.000 0.784 98 D CB 1.636 42.740 40.800 0.507 0.000 1.308 98 D HN 0.306 nan 8.370 nan 0.000 0.429 99 I N 0.354 121.203 120.570 0.465 0.000 2.441 99 I HA 0.576 4.744 4.170 -0.002 0.000 0.295 99 I C -0.678 175.628 176.117 0.315 0.000 0.994 99 I CA -0.745 60.778 61.300 0.373 0.000 1.144 99 I CB 1.859 40.055 38.000 0.327 0.000 1.314 99 I HN 0.430 nan 8.210 nan 0.000 0.445 100 S N 4.460 120.289 115.700 0.215 0.000 2.538 100 S HA 0.513 4.982 4.470 -0.002 0.000 0.288 100 S C -0.092 174.562 174.600 0.089 0.000 1.108 100 S CA -0.594 57.703 58.200 0.161 0.000 0.971 100 S CB 1.798 65.014 63.200 0.026 0.000 1.041 100 S HN 0.467 nan 8.310 nan 0.000 0.483 101 V N 3.743 123.694 119.914 0.062 0.000 3.176 101 V HA 0.471 4.590 4.120 -0.002 0.000 0.332 101 V C 1.264 177.241 176.094 -0.195 0.000 1.414 101 V CA 0.078 62.353 62.300 -0.042 0.000 1.133 101 V CB -0.824 30.979 31.823 -0.034 0.000 1.088 101 V HN 0.839 nan 8.190 nan 0.000 0.473 102 I N 0.653 121.156 120.570 -0.113 0.000 2.361 102 I HA -0.110 4.059 4.170 -0.002 0.000 0.251 102 I C 1.263 177.298 176.117 -0.137 0.000 1.133 102 I CA 1.691 62.923 61.300 -0.113 0.000 1.413 102 I CB -0.034 37.905 38.000 -0.102 0.000 1.073 102 I HN 0.347 nan 8.210 nan 0.000 0.424 103 D N 0.970 121.279 120.400 -0.152 0.000 2.587 103 D HA 0.335 4.974 4.640 -0.002 0.000 0.233 103 D C 0.540 176.773 176.300 -0.112 0.000 1.213 103 D CA 0.526 54.437 54.000 -0.148 0.000 0.827 103 D CB 0.146 40.818 40.800 -0.213 0.000 1.006 103 D HN 0.381 nan 8.370 nan 0.000 0.490 104 G N 0.647 109.380 108.800 -0.112 0.000 2.728 104 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.294 104 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.294 104 G C -0.906 174.074 174.900 0.133 0.000 1.342 104 G CA -0.789 44.305 45.100 -0.010 0.000 0.866 104 G HN 0.201 nan 8.290 nan 0.000 0.534 105 F N 1.244 121.255 119.950 0.102 0.000 2.547 105 F HA 0.658 5.184 4.527 -0.002 0.000 0.316 105 F C 0.782 176.675 175.800 0.154 0.000 1.121 105 F CA -0.034 58.067 58.000 0.168 0.000 0.911 105 F CB 1.628 40.812 39.000 0.308 0.000 1.179 105 F HN 0.783 nan 8.300 nan 0.000 0.443 106 N N 4.140 122.630 118.700 -0.349 0.000 2.428 106 N HA 0.319 5.057 4.740 -0.002 0.000 0.249 106 N C -0.828 174.452 175.510 -0.384 0.000 1.092 106 N CA -0.218 52.717 53.050 -0.192 0.000 0.833 106 N CB 0.848 39.301 38.487 -0.058 0.000 1.575 106 N HN 0.368 nan 8.380 nan 0.000 0.476 107 I N 1.679 121.890 120.570 -0.599 0.000 2.545 107 I HA 0.455 4.624 4.170 -0.002 0.000 0.292 107 I C -2.643 173.247 176.117 -0.378 0.000 1.040 107 I CA -2.705 58.413 61.300 -0.302 0.000 1.068 107 I CB 2.509 40.482 38.000 -0.046 0.000 1.251 107 I HN -0.069 nan 8.210 nan 0.000 0.424 108 P HA 0.264 nan 4.420 nan 0.000 0.275 108 P C -1.251 176.197 177.300 0.246 0.000 1.227 108 P CA -0.232 63.053 63.100 0.308 0.000 0.781 108 P CB 1.053 33.011 31.700 0.429 0.000 0.906 109 M N 0.466 120.212 119.600 0.244 0.000 2.569 109 M HA 0.634 5.113 4.480 -0.002 0.000 0.279 109 M C -1.109 175.277 176.300 0.142 0.000 1.253 109 M CA -0.679 54.719 55.300 0.163 0.000 0.867 109 M CB 2.410 35.093 32.600 0.138 0.000 1.727 109 M HN 0.248 nan 8.290 nan 0.000 0.467 110 S N 1.043 116.786 115.700 0.070 0.000 2.566 110 S HA 0.912 5.381 4.470 -0.002 0.000 0.298 110 S C -1.306 173.389 174.600 0.160 0.000 1.083 110 S CA -0.594 57.666 58.200 0.100 0.000 0.978 110 S CB 2.180 65.393 63.200 0.020 0.000 1.073 110 S HN 0.796 nan 8.310 nan 0.000 0.491 111 F N 0.334 120.282 119.950 -0.002 0.000 2.588 111 F HA 0.791 5.316 4.527 -0.003 0.000 0.314 111 F C -0.167 175.590 175.800 -0.071 0.000 1.134 111 F CA -0.225 57.761 58.000 -0.025 0.000 0.961 111 F CB 1.535 40.591 39.000 0.092 0.000 1.239 111 F HN 1.191 nan 8.300 nan 0.000 0.448 112 G N 4.965 113.666 108.800 -0.165 0.000 2.523 112 G HA2 0.534 4.492 3.960 -0.002 0.000 0.291 112 G HA3 0.534 4.492 3.960 -0.002 0.000 0.291 112 G C -3.538 171.083 174.900 -0.465 0.000 1.450 112 G CA -1.042 43.786 45.100 -0.453 0.000 0.790 112 G HN 0.345 nan 8.290 nan 0.000 0.496 113 P HA 0.191 nan 4.420 nan 0.000 0.277 113 P C 0.916 177.974 177.300 -0.403 0.000 1.240 113 P CA 0.017 62.750 63.100 -0.612 0.000 0.798 113 P CB 1.667 33.078 31.700 -0.480 0.000 0.979 114 T N -1.130 113.155 114.554 -0.448 0.000 3.014 114 T HA -0.009 4.340 4.350 -0.002 0.000 0.263 114 T C 0.760 175.333 174.700 -0.212 0.000 1.078 114 T CA 0.825 62.758 62.100 -0.279 0.000 1.135 114 T CB -0.094 68.620 68.868 -0.257 0.000 0.895 114 T HN 0.347 nan 8.240 nan 0.000 0.480 115 K N 3.116 123.369 120.400 -0.246 0.000 2.527 115 K HA 0.365 4.684 4.320 -0.002 0.000 0.240 115 K C -2.812 173.704 176.600 -0.140 0.000 0.989 115 K CA -2.562 53.628 56.287 -0.162 0.000 0.985 115 K CB 1.479 33.891 32.500 -0.147 0.000 1.221 115 K HN 0.154 nan 8.250 nan 0.000 0.458 116 P HA 0.180 nan 4.420 nan 0.000 0.272 116 P C -0.261 177.038 177.300 -0.001 0.000 1.240 116 P CA -0.135 62.950 63.100 -0.025 0.000 0.791 116 P CB 1.417 33.126 31.700 0.015 0.000 0.978 117 G N 0.129 108.954 108.800 0.041 0.000 2.975 117 G HA2 0.630 4.589 3.960 -0.002 0.000 0.291 117 G HA3 0.630 4.589 3.960 -0.002 0.000 0.291 117 G C -2.876 172.066 174.900 0.070 0.000 1.334 117 G CA -1.082 44.042 45.100 0.040 0.000 0.843 117 G HN 0.412 nan 8.290 nan 0.000 0.548 118 P HA 0.458 nan 4.420 nan 0.000 0.276 118 P C 0.947 178.297 177.300 0.083 0.000 1.261 118 P CA 1.117 64.253 63.100 0.061 0.000 0.800 118 P CB 1.022 32.743 31.700 0.035 0.000 1.066 119 G N 1.604 110.456 108.800 0.087 0.000 2.565 119 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.295 119 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.295 119 G C 0.713 175.726 174.900 0.188 0.000 1.165 119 G CA 0.519 45.674 45.100 0.092 0.000 0.977 119 G HN 0.588 nan 8.290 nan 0.000 0.546 120 K N -0.324 120.134 120.400 0.097 0.000 2.444 120 K HA 0.247 4.566 4.320 -0.002 0.000 0.193 120 K C 1.035 177.638 176.600 0.005 0.000 1.024 120 K CA 0.419 56.744 56.287 0.064 0.000 1.077 120 K CB 0.196 32.590 32.500 -0.177 0.000 0.833 120 K HN 0.406 nan 8.250 nan 0.000 0.517 121 c N 4.036 122.716 118.600 0.134 0.000 2.756 121 c HA 0.117 4.686 4.570 -0.002 0.000 0.504 121 c C -0.206 174.012 174.090 0.214 0.000 1.028 121 c CA -0.343 56.116 56.329 0.216 0.000 1.167 121 c CB -2.207 40.400 42.510 0.161 0.000 1.444 121 c HN 0.424 nan 8.230 nan 0.000 0.577 122 H N 0.657 119.907 119.070 0.299 0.000 3.017 122 H HA 0.487 5.043 4.556 0.000 0.000 0.346 122 H C 0.063 175.505 175.328 0.189 0.000 1.286 122 H CA -0.594 55.553 56.048 0.165 0.000 1.120 122 H CB 1.000 30.830 29.762 0.112 0.000 1.860 122 H HN 0.393 nan 8.280 nan 0.000 0.542 123 G N 1.051 109.972 108.800 0.202 0.000 2.441 123 G HA2 0.435 4.393 3.960 -0.002 0.000 0.243 123 G HA3 0.435 4.393 3.960 -0.002 0.000 0.243 123 G C 0.233 175.208 174.900 0.125 0.000 1.281 123 G CA -0.246 44.920 45.100 0.110 0.000 0.854 123 G HN 0.736 nan 8.290 nan 0.000 0.560 124 I N -1.309 119.288 120.570 0.046 0.000 3.239 124 I HA 0.899 5.068 4.170 -0.002 0.000 0.314 124 I C -0.637 175.531 176.117 0.084 0.000 1.126 124 I CA -1.392 59.896 61.300 -0.020 0.000 0.973 124 I CB 2.492 40.291 38.000 -0.334 0.000 1.252 124 I HN 0.662 nan 8.210 nan 0.000 0.463 125 Q N 1.467 121.328 119.800 0.102 0.000 2.630 125 Q HA 0.562 4.900 4.340 -0.002 0.000 0.295 125 Q C -1.819 174.294 176.000 0.188 0.000 0.944 125 Q CA -0.928 54.972 55.803 0.161 0.000 0.766 125 Q CB 2.164 31.002 28.738 0.167 0.000 1.471 125 Q HN 0.843 nan 8.270 nan 0.000 0.416 126 c N 2.068 120.814 118.600 0.244 0.000 3.078 126 c HA 0.579 5.148 4.570 -0.002 0.000 0.320 126 c C 0.326 174.639 174.090 0.372 0.000 1.039 126 c CA 0.585 57.086 56.329 0.287 0.000 1.386 126 c CB 0.182 42.900 42.510 0.347 0.000 1.836 126 c HN 0.888 nan 8.230 nan 0.000 0.514 127 T N 0.691 115.428 114.554 0.305 0.000 3.145 127 T HA 0.490 4.839 4.350 -0.002 0.000 0.281 127 T C 0.715 175.551 174.700 0.226 0.000 1.003 127 T CA 0.494 62.802 62.100 0.346 0.000 0.901 127 T CB 0.185 69.318 68.868 0.442 0.000 1.112 127 T HN 1.047 nan 8.240 nan 0.000 0.535 128 A N 1.839 124.718 122.820 0.098 0.000 2.448 128 A HA 0.309 4.628 4.320 -0.002 0.000 0.239 128 A C 0.725 178.281 177.584 -0.046 0.000 1.080 128 A CA -0.432 51.589 52.037 -0.028 0.000 0.779 128 A CB -0.212 18.706 19.000 -0.137 0.000 1.026 128 A HN 0.602 nan 8.150 nan 0.000 0.499 129 N N 1.853 120.530 118.700 -0.038 0.000 3.193 129 N HA 0.066 4.805 4.740 -0.002 0.000 0.312 129 N C 0.696 176.178 175.510 -0.047 0.000 1.261 129 N CA -0.248 52.809 53.050 0.010 0.000 1.208 129 N CB -0.314 38.195 38.487 0.036 0.000 1.471 129 N HN 0.662 nan 8.380 nan 0.000 0.548 130 I N 0.926 121.360 120.570 -0.228 0.000 2.286 130 I HA -0.278 3.891 4.170 -0.002 0.000 0.248 130 I C 1.840 177.993 176.117 0.060 0.000 1.115 130 I CA 1.133 62.298 61.300 -0.225 0.000 1.392 130 I CB -0.233 37.272 38.000 -0.824 0.000 1.065 130 I HN 0.507 nan 8.210 nan 0.000 0.418 131 N N 0.474 119.253 118.700 0.131 0.000 2.188 131 N HA -0.122 4.617 4.740 -0.002 0.000 0.184 131 N C 1.935 177.527 175.510 0.137 0.000 1.018 131 N CA 1.079 54.257 53.050 0.213 0.000 0.858 131 N CB -0.189 38.472 38.487 0.290 0.000 0.989 131 N HN 0.377 nan 8.380 nan 0.000 0.426 132 G N 0.548 109.421 108.800 0.122 0.000 2.464 132 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.217 132 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.217 132 G C 1.151 176.106 174.900 0.092 0.000 1.138 132 G CA 0.340 45.496 45.100 0.093 0.000 0.793 132 G HN 0.313 nan 8.290 nan 0.000 0.539 133 E N -0.844 119.440 120.200 0.140 0.000 2.474 133 E HA 0.108 4.456 4.350 -0.002 0.000 0.195 133 E C 0.526 177.261 176.600 0.225 0.000 1.039 133 E CA -0.626 55.898 56.400 0.208 0.000 0.881 133 E CB 0.393 30.250 29.700 0.261 0.000 0.970 133 E HN 0.229 nan 8.360 nan 0.000 0.486 134 c N 3.263 121.920 118.600 0.095 0.000 2.465 134 c HA 0.016 4.585 4.570 -0.002 0.000 0.402 134 c C -2.017 171.848 174.090 -0.374 0.000 1.448 134 c CA -1.300 54.868 56.329 -0.268 0.000 1.589 134 c CB -0.233 42.212 42.510 -0.109 0.000 2.535 134 c HN 0.094 nan 8.230 nan 0.000 0.600 135 P HA 0.159 nan 4.420 nan 0.000 0.268 135 P C 0.788 177.933 177.300 -0.258 0.000 1.204 135 P CA 0.737 63.561 63.100 -0.460 0.000 0.768 135 P CB 0.510 31.843 31.700 -0.611 0.000 0.842 136 G N 2.295 111.001 108.800 -0.155 0.000 2.503 136 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.221 136 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.221 136 G C 1.490 176.339 174.900 -0.085 0.000 1.131 136 G CA 1.196 46.239 45.100 -0.095 0.000 0.756 136 G HN 0.576 nan 8.290 nan 0.000 0.572 137 S N 0.233 115.888 115.700 -0.075 0.000 2.423 137 S HA 0.090 4.558 4.470 -0.002 0.000 0.231 137 S C 2.091 176.591 174.600 -0.166 0.000 1.014 137 S CA 0.978 59.150 58.200 -0.045 0.000 0.965 137 S CB -0.186 63.099 63.200 0.142 0.000 0.785 137 S HN 0.329 nan 8.310 nan 0.000 0.495 138 L N -0.301 120.813 121.223 -0.182 0.000 2.554 138 L HA 0.346 4.685 4.340 -0.002 0.000 0.225 138 L C 1.270 178.073 176.870 -0.113 0.000 1.104 138 L CA -0.309 54.420 54.840 -0.185 0.000 0.866 138 L CB -0.155 41.803 42.059 -0.167 0.000 1.047 138 L HN 0.088 nan 8.230 nan 0.000 0.468 139 R N 1.775 122.210 120.500 -0.107 0.000 2.421 139 R HA 0.263 4.601 4.340 -0.002 0.000 0.305 139 R C -0.730 175.546 176.300 -0.040 0.000 1.039 139 R CA 0.075 56.140 56.100 -0.058 0.000 1.003 139 R CB 0.501 30.765 30.300 -0.060 0.000 0.959 139 R HN 0.044 nan 8.270 nan 0.000 0.427 140 V N 2.043 121.950 119.914 -0.012 0.000 3.130 140 V HA 0.631 4.749 4.120 -0.002 0.000 0.310 140 V C -2.552 173.544 176.094 0.003 0.000 1.158 140 V CA -2.939 59.353 62.300 -0.013 0.000 1.029 140 V CB 1.840 33.654 31.823 -0.016 0.000 1.057 140 V HN 0.635 nan 8.190 nan 0.000 0.436 141 P HA 0.307 nan 4.420 nan 0.000 0.262 141 P C 0.921 178.222 177.300 0.002 0.000 1.199 141 P CA 1.851 64.949 63.100 -0.003 0.000 0.763 141 P CB 0.505 32.199 31.700 -0.011 0.000 0.790 142 G N 2.166 110.968 108.800 0.005 0.000 2.168 142 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.257 142 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.257 142 G C 0.442 175.371 174.900 0.048 0.000 0.997 142 G CA -0.050 45.050 45.100 -0.000 0.000 0.708 142 G HN 0.961 nan 8.290 nan 0.000 0.520 143 G N -2.498 106.354 108.800 0.086 0.000 2.548 143 G HA2 0.586 4.545 3.960 -0.002 0.000 0.301 143 G HA3 0.586 4.545 3.960 -0.002 0.000 0.301 143 G C -1.138 173.869 174.900 0.178 0.000 1.349 143 G CA 0.308 45.502 45.100 0.156 0.000 0.792 143 G HN 1.435 nan 8.290 nan 0.000 0.481 144 c N 1.032 119.786 118.600 0.257 0.000 2.522 144 c HA 0.635 5.204 4.570 -0.002 0.000 0.344 144 c C -0.565 173.690 174.090 0.274 0.000 1.104 144 c CA -1.204 55.268 56.329 0.239 0.000 1.317 144 c CB -0.176 42.520 42.510 0.311 0.000 1.896 144 c HN 0.637 nan 8.230 nan 0.000 0.443 145 N N 3.179 121.959 118.700 0.133 0.000 2.525 145 N HA 0.166 4.905 4.740 -0.002 0.000 0.271 145 N C -0.260 175.325 175.510 0.126 0.000 1.194 145 N CA 0.354 53.445 53.050 0.069 0.000 0.964 145 N CB 0.761 39.217 38.487 -0.051 0.000 1.126 145 N HN 0.869 nan 8.380 nan 0.000 0.452 146 N N 1.513 120.208 118.700 -0.010 0.000 2.530 146 N HA 0.161 4.900 4.740 -0.002 0.000 0.273 146 N C -1.460 174.005 175.510 -0.074 0.000 1.173 146 N CA -1.390 51.615 53.050 -0.074 0.000 0.967 146 N CB 1.144 39.519 38.487 -0.186 0.000 1.109 146 N HN 0.309 nan 8.380 nan 0.000 0.453 147 P HA -0.196 nan 4.420 nan 0.000 0.218 147 P C 1.257 178.407 177.300 -0.250 0.000 1.146 147 P CA 0.887 63.792 63.100 -0.325 0.000 0.813 147 P CB -0.115 31.192 31.700 -0.654 0.000 0.778 148 c N -0.518 118.050 118.600 -0.054 0.000 2.435 148 c HA -0.052 4.517 4.570 -0.002 0.000 0.279 148 c C 2.689 176.791 174.090 0.020 0.000 1.321 148 c CA 1.663 58.045 56.329 0.089 0.000 1.752 148 c CB -1.907 40.674 42.510 0.119 0.000 1.959 148 c HN 0.220 nan 8.230 nan 0.000 0.500 149 T N 0.055 114.573 114.554 -0.059 0.000 2.851 149 T HA -0.060 4.288 4.350 -0.002 0.000 0.262 149 T C 1.825 176.443 174.700 -0.137 0.000 1.043 149 T CA 2.120 64.174 62.100 -0.077 0.000 1.140 149 T CB -0.435 68.382 68.868 -0.086 0.000 0.872 149 T HN 0.620 nan 8.240 nan 0.000 0.446 150 T N 1.558 115.944 114.554 -0.281 0.000 2.770 150 T HA 0.038 4.387 4.350 -0.002 0.000 0.263 150 T C 1.349 175.751 174.700 -0.496 0.000 1.039 150 T CA 1.131 62.922 62.100 -0.516 0.000 1.142 150 T CB -0.279 68.025 68.868 -0.940 0.000 0.868 150 T HN 0.304 nan 8.240 nan 0.000 0.435 151 F N 0.621 120.553 119.950 -0.030 0.000 2.602 151 F HA 0.476 5.001 4.527 -0.003 0.000 0.284 151 F C 1.831 177.698 175.800 0.111 0.000 1.111 151 F CA 0.036 58.067 58.000 0.051 0.000 1.405 151 F CB -0.723 38.339 39.000 0.103 0.000 1.121 151 F HN 0.382 nan 8.300 nan 0.000 0.603 152 G N 0.040 109.016 108.800 0.293 0.000 2.693 152 G HA2 0.335 4.294 3.960 -0.002 0.000 0.226 152 G HA3 0.335 4.294 3.960 -0.002 0.000 0.226 152 G C 0.199 175.267 174.900 0.280 0.000 1.354 152 G CA -0.259 44.978 45.100 0.228 0.000 0.873 152 G HN 1.383 nan 8.290 nan 0.000 0.562 153 G N -2.327 106.573 108.800 0.165 0.000 2.730 153 G HA2 0.300 4.259 3.960 -0.002 0.000 0.686 153 G HA3 0.300 4.259 3.960 -0.002 0.000 0.686 153 G C 0.519 175.466 174.900 0.079 0.000 1.343 153 G CA 0.963 46.127 45.100 0.107 0.000 0.826 153 G HN 2.284 nan 8.290 nan 0.000 0.582 154 Q N 0.137 119.951 119.800 0.022 0.000 2.096 154 Q HA -0.171 4.168 4.340 -0.002 0.000 0.204 154 Q C 2.556 178.539 176.000 -0.028 0.000 0.982 154 Q CA 3.010 58.818 55.803 0.008 0.000 0.850 154 Q CB -0.393 28.339 28.738 -0.010 0.000 0.901 154 Q HN 0.837 nan 8.270 nan 0.000 0.422 155 Q N -1.643 118.074 119.800 -0.138 0.000 2.152 155 Q HA -0.218 4.121 4.340 -0.002 0.000 0.206 155 Q C 0.882 176.720 176.000 -0.270 0.000 0.985 155 Q CA 1.894 57.518 55.803 -0.299 0.000 0.863 155 Q CB -0.042 28.359 28.738 -0.560 0.000 0.904 155 Q HN 0.608 nan 8.270 nan 0.000 0.422 156 Y N -2.593 117.750 120.300 0.073 0.000 2.535 156 Y HA 0.121 4.670 4.550 -0.002 0.000 0.266 156 Y C 2.015 177.984 175.900 0.115 0.000 1.088 156 Y CA -0.193 57.970 58.100 0.105 0.000 1.285 156 Y CB 0.204 38.750 38.460 0.143 0.000 1.166 156 Y HN 0.189 nan 8.280 nan 0.000 0.525 157 c N -2.066 116.675 118.600 0.235 0.000 2.735 157 c HA 0.188 4.757 4.570 -0.002 0.000 0.271 157 c C 1.205 175.369 174.090 0.122 0.000 1.281 157 c CA -0.293 56.132 56.329 0.162 0.000 1.719 157 c CB -1.052 41.535 42.510 0.128 0.000 2.024 157 c HN 0.687 nan 8.230 nan 0.000 0.566 158 c N 2.087 120.753 118.600 0.110 0.000 4.356 158 c HA -0.178 4.391 4.570 -0.002 0.000 0.296 158 c C 1.906 176.033 174.090 0.062 0.000 1.424 158 c CA 1.179 57.562 56.329 0.090 0.000 2.000 158 c CB -3.420 39.169 42.510 0.131 0.000 1.262 158 c HN 0.817 nan 8.230 nan 0.000 0.789 159 T N -3.014 111.571 114.554 0.052 0.000 3.023 159 T HA -0.080 4.269 4.350 -0.002 0.000 0.266 159 T C 1.190 175.906 174.700 0.026 0.000 1.093 159 T CA 1.547 63.669 62.100 0.037 0.000 1.129 159 T CB -0.084 68.805 68.868 0.036 0.000 0.899 159 T HN 0.796 nan 8.240 nan 0.000 0.491 160 Q N 1.061 120.876 119.800 0.025 0.000 2.320 160 Q HA 0.482 4.821 4.340 -0.002 0.000 0.201 160 Q C 0.921 176.930 176.000 0.015 0.000 0.910 160 Q CA -0.034 55.778 55.803 0.016 0.000 0.946 160 Q CB 0.577 29.322 28.738 0.011 0.000 1.062 160 Q HN 0.735 nan 8.270 nan 0.000 0.503 161 G N 1.091 109.904 108.800 0.022 0.000 2.302 161 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.276 161 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.276 161 G C -3.018 171.902 174.900 0.034 0.000 1.316 161 G CA -1.373 43.741 45.100 0.022 0.000 0.988 161 G HN -0.122 nan 8.290 nan 0.000 0.479 162 P HA 0.403 nan 4.420 nan 0.000 0.264 162 P C 0.401 177.733 177.300 0.054 0.000 1.183 162 P CA 0.487 63.615 63.100 0.048 0.000 0.763 162 P CB 0.277 31.997 31.700 0.034 0.000 0.807 163 c N 1.406 120.062 118.600 0.094 0.000 3.236 163 c HA 0.983 5.552 4.570 -0.002 0.000 0.312 163 c C 0.172 174.327 174.090 0.108 0.000 1.374 163 c CA -0.420 55.957 56.329 0.080 0.000 1.455 163 c CB 1.595 44.168 42.510 0.105 0.000 1.834 163 c HN 0.640 nan 8.230 nan 0.000 0.460 164 G N -0.123 108.658 108.800 -0.031 0.000 3.015 164 G HA2 0.871 4.830 3.960 -0.002 0.000 0.281 164 G HA3 0.871 4.830 3.960 -0.002 0.000 0.281 164 G C -3.178 171.383 174.900 -0.566 0.000 1.386 164 G CA -1.218 43.803 45.100 -0.132 0.000 0.959 164 G HN 0.809 nan 8.290 nan 0.000 0.522 165 P HA 0.242 nan 4.420 nan 0.000 0.271 165 P C -0.042 177.106 177.300 -0.253 0.000 1.218 165 P CA 0.199 62.929 63.100 -0.617 0.000 0.780 165 P CB 1.176 32.741 31.700 -0.225 0.000 0.901 166 T N -2.491 111.990 114.554 -0.120 0.000 2.927 166 T HA 0.239 4.588 4.350 -0.002 0.000 0.286 166 T C 1.125 175.889 174.700 0.107 0.000 1.040 166 T CA -0.680 61.439 62.100 0.032 0.000 1.010 166 T CB 1.572 70.555 68.868 0.192 0.000 1.177 166 T HN 0.441 nan 8.240 nan 0.000 0.546 167 E N -0.297 119.979 120.200 0.126 0.000 2.118 167 E HA -0.109 4.240 4.350 -0.002 0.000 0.195 167 E C 1.793 178.510 176.600 0.195 0.000 0.992 167 E CA 1.078 57.558 56.400 0.133 0.000 0.804 167 E CB -0.232 29.529 29.700 0.101 0.000 0.741 167 E HN 0.642 nan 8.360 nan 0.000 0.458 168 L N 0.434 121.795 121.223 0.230 0.000 2.072 168 L HA -0.130 4.209 4.340 -0.002 0.000 0.205 168 L C 2.811 179.928 176.870 0.412 0.000 1.079 168 L CA 1.202 56.191 54.840 0.248 0.000 0.752 168 L CB -0.421 41.736 42.059 0.163 0.000 0.906 168 L HN 0.216 nan 8.230 nan 0.000 0.436 169 S N -0.069 115.862 115.700 0.384 0.000 2.383 169 S HA -0.182 4.287 4.470 -0.002 0.000 0.227 169 S C 2.070 176.922 174.600 0.419 0.000 1.026 169 S CA 0.684 59.158 58.200 0.457 0.000 0.981 169 S CB -0.368 63.025 63.200 0.322 0.000 0.818 169 S HN 0.343 nan 8.310 nan 0.000 0.472 170 R N -0.516 120.153 120.500 0.281 0.000 2.120 170 R HA -0.065 4.274 4.340 -0.002 0.000 0.234 170 R C 2.026 178.448 176.300 0.203 0.000 1.123 170 R CA 1.468 57.693 56.100 0.207 0.000 0.975 170 R CB -0.472 29.910 30.300 0.136 0.000 0.866 170 R HN 0.667 nan 8.270 nan 0.000 0.446 171 W N 0.775 122.111 121.300 0.060 0.000 2.338 171 W HA -0.192 4.470 4.660 0.003 0.000 0.304 171 W C 1.415 177.880 176.519 -0.089 0.000 1.212 171 W CA 1.426 58.733 57.345 -0.062 0.000 1.264 171 W CB -0.299 29.058 29.460 -0.172 0.000 1.142 171 W HN -0.073 nan 8.180 nan 0.000 0.512 172 F N 0.825 120.927 119.950 0.252 0.000 2.113 172 F HA -0.114 4.412 4.527 -0.003 0.000 0.297 172 F C 2.441 178.227 175.800 -0.023 0.000 1.103 172 F CA 1.999 60.057 58.000 0.097 0.000 1.248 172 F CB -1.220 37.932 39.000 0.253 0.000 0.999 172 F HN -0.282 nan 8.300 nan 0.000 0.475 173 K N 0.503 121.058 120.400 0.259 0.000 2.152 173 K HA -0.193 4.125 4.320 -0.002 0.000 0.206 173 K C 1.997 178.623 176.600 0.044 0.000 1.048 173 K CA 1.371 57.752 56.287 0.157 0.000 0.933 173 K CB -0.370 32.239 32.500 0.182 0.000 0.721 173 K HN 0.283 nan 8.250 nan 0.000 0.447 174 Q N -0.551 119.226 119.800 -0.039 0.000 2.119 174 Q HA -0.078 4.261 4.340 -0.002 0.000 0.201 174 Q C 1.908 177.818 176.000 -0.149 0.000 0.972 174 Q CA 1.343 57.085 55.803 -0.101 0.000 0.847 174 Q CB 0.102 28.742 28.738 -0.164 0.000 0.903 174 Q HN 0.272 nan 8.270 nan 0.000 0.433 175 R N -1.509 118.848 120.500 -0.237 0.000 2.161 175 R HA 0.087 4.425 4.340 -0.002 0.000 0.213 175 R C 0.435 176.684 176.300 -0.085 0.000 1.055 175 R CA 0.345 56.300 56.100 -0.240 0.000 0.996 175 R CB 0.568 30.590 30.300 -0.465 0.000 0.901 175 R HN 0.041 nan 8.270 nan 0.000 0.456 176 c N 1.511 120.108 118.600 -0.004 0.000 3.328 176 c HA 0.255 4.823 4.570 -0.002 0.000 0.230 176 c C -1.527 172.622 174.090 0.098 0.000 1.232 176 c CA -1.347 55.029 56.329 0.079 0.000 1.431 176 c CB 1.456 44.053 42.510 0.145 0.000 1.818 176 c HN 0.268 nan 8.230 nan 0.000 0.484 177 P HA -0.141 nan 4.420 nan 0.000 0.218 177 P C 0.610 177.978 177.300 0.113 0.000 1.146 177 P CA 1.670 64.820 63.100 0.083 0.000 0.813 177 P CB 0.379 32.119 31.700 0.066 0.000 0.778 178 D N -0.623 119.862 120.400 0.141 0.000 2.339 178 D HA 0.197 4.835 4.640 -0.002 0.000 0.217 178 D C 0.938 177.357 176.300 0.199 0.000 1.050 178 D CA 0.205 54.330 54.000 0.208 0.000 0.856 178 D CB 0.265 41.157 40.800 0.154 0.000 0.922 178 D HN 0.174 nan 8.370 nan 0.000 0.518 179 A N 0.042 122.957 122.820 0.159 0.000 2.306 179 A HA 0.436 4.755 4.320 -0.002 0.000 0.330 179 A C -0.832 176.832 177.584 0.135 0.000 1.146 179 A CA -0.531 51.617 52.037 0.184 0.000 0.827 179 A CB 0.640 19.771 19.000 0.218 0.000 1.178 179 A HN -0.017 nan 8.150 nan 0.000 0.490 180 Y N 1.407 121.758 120.300 0.085 0.000 2.569 180 Y HA 0.120 4.669 4.550 -0.001 0.000 0.332 180 Y C 1.794 177.707 175.900 0.022 0.000 1.120 180 Y CA 1.342 59.449 58.100 0.011 0.000 1.416 180 Y CB 0.996 39.438 38.460 -0.030 0.000 1.210 180 Y HN 0.772 nan 8.280 nan 0.000 0.528 181 S N 3.030 118.847 115.700 0.195 0.000 2.497 181 S HA 0.125 4.594 4.470 -0.002 0.000 0.218 181 S C -0.464 174.314 174.600 0.298 0.000 1.023 181 S CA 0.079 58.419 58.200 0.234 0.000 0.913 181 S CB -0.012 63.398 63.200 0.351 0.000 0.800 181 S HN 0.611 nan 8.310 nan 0.000 0.505 182 Y N -2.651 117.742 120.300 0.156 0.000 2.638 182 Y HA 0.691 5.240 4.550 -0.003 0.000 0.335 182 Y C -2.965 173.029 175.900 0.157 0.000 1.155 182 Y CA -2.531 55.651 58.100 0.137 0.000 1.046 182 Y CB 0.205 38.759 38.460 0.157 0.000 1.303 182 Y HN -0.264 nan 8.280 nan 0.000 0.460 183 P HA -0.199 nan 4.420 nan 0.000 0.218 183 P C 0.052 177.303 177.300 -0.082 0.000 1.152 183 P CA 2.360 65.463 63.100 0.005 0.000 0.857 183 P CB 0.168 31.922 31.700 0.090 0.000 0.787 184 Q N -1.546 118.127 119.800 -0.212 0.000 2.241 184 Q HA 0.082 4.421 4.340 -0.002 0.000 0.296 184 Q C -0.089 175.598 176.000 -0.523 0.000 0.889 184 Q CA -0.141 55.546 55.803 -0.194 0.000 1.089 184 Q CB -0.089 28.698 28.738 0.082 0.000 1.195 184 Q HN 0.059 nan 8.270 nan 0.000 0.451 185 D N 0.275 120.240 120.400 -0.725 0.000 2.881 185 D HA 0.019 4.658 4.640 -0.002 0.000 0.240 185 D C 0.018 176.055 176.300 -0.439 0.000 1.249 185 D CA 0.124 53.740 54.000 -0.641 0.000 0.839 185 D CB 0.257 40.707 40.800 -0.584 0.000 1.042 185 D HN 0.203 nan 8.370 nan 0.000 0.475 186 D N 0.246 120.531 120.400 -0.191 0.000 2.084 186 D HA -0.123 4.516 4.640 -0.002 0.000 0.194 186 D C -0.558 175.601 176.300 -0.235 0.000 0.990 186 D CA 0.904 54.806 54.000 -0.162 0.000 0.826 186 D CB -0.606 40.212 40.800 0.030 0.000 0.971 186 D HN 0.343 nan 8.370 nan 0.000 0.453 187 P HA -0.159 nan 4.420 nan 0.000 0.217 187 P C 1.054 178.228 177.300 -0.210 0.000 1.148 187 P CA 1.757 64.768 63.100 -0.149 0.000 0.828 187 P CB -0.164 31.487 31.700 -0.082 0.000 0.783 188 T N -5.480 108.939 114.554 -0.226 0.000 3.134 188 T HA 0.317 4.666 4.350 -0.002 0.000 0.260 188 T C 1.116 175.657 174.700 -0.266 0.000 1.027 188 T CA -0.132 61.842 62.100 -0.210 0.000 0.913 188 T CB -0.358 68.453 68.868 -0.095 0.000 1.046 188 T HN -0.051 nan 8.240 nan 0.000 0.553 189 S N 0.406 115.840 115.700 -0.444 0.000 2.687 189 S HA 0.214 4.683 4.470 -0.002 0.000 0.247 189 S C 0.372 174.780 174.600 -0.320 0.000 1.050 189 S CA -0.387 57.548 58.200 -0.443 0.000 1.063 189 S CB 0.724 63.290 63.200 -1.056 0.000 1.039 189 S HN 0.496 nan 8.310 nan 0.000 0.580 190 T N 2.983 117.277 114.554 -0.434 0.000 2.767 190 T HA 0.609 4.958 4.350 -0.002 0.000 0.288 190 T C -0.862 173.427 174.700 -0.684 0.000 0.963 190 T CA 0.082 62.029 62.100 -0.255 0.000 1.019 190 T CB 0.318 69.154 68.868 -0.052 0.000 0.923 190 T HN 0.034 nan 8.240 nan 0.000 0.468 191 F N 1.695 121.292 119.950 -0.588 0.000 2.561 191 F HA 0.679 5.204 4.527 -0.003 0.000 0.321 191 F C 0.830 176.004 175.800 -1.043 0.000 1.065 191 F CA -0.791 56.629 58.000 -0.966 0.000 0.934 191 F CB 2.260 40.270 39.000 -1.650 0.000 1.215 191 F HN 0.559 nan 8.300 nan 0.000 0.471 192 T N -1.563 112.693 114.554 -0.497 0.000 2.883 192 T HA 0.795 5.144 4.350 -0.002 0.000 0.301 192 T C -1.336 173.424 174.700 0.099 0.000 1.158 192 T CA -0.781 61.156 62.100 -0.272 0.000 1.007 192 T CB 1.455 70.039 68.868 -0.473 0.000 1.186 192 T HN 0.684 nan 8.240 nan 0.000 0.499 193 c N 1.104 119.813 118.600 0.181 0.000 2.888 193 c HA 0.704 5.272 4.570 -0.002 0.000 0.308 193 c C 0.472 174.591 174.090 0.047 0.000 1.213 193 c CA -0.718 55.706 56.329 0.158 0.000 1.461 193 c CB 1.847 44.492 42.510 0.225 0.000 1.934 193 c HN 1.090 nan 8.230 nan 0.000 0.474 194 T N 2.718 117.285 114.554 0.021 0.000 2.902 194 T HA 0.146 4.495 4.350 -0.002 0.000 0.301 194 T C 0.551 175.265 174.700 0.024 0.000 1.012 194 T CA 0.447 62.556 62.100 0.016 0.000 1.151 194 T CB 0.361 69.246 68.868 0.028 0.000 0.946 194 T HN 0.743 nan 8.240 nan 0.000 0.542 195 S N 2.137 117.845 115.700 0.013 0.000 2.573 195 S HA 0.059 4.528 4.470 -0.002 0.000 0.277 195 S C 0.283 174.918 174.600 0.059 0.000 1.346 195 S CA -0.236 57.911 58.200 -0.088 0.000 1.034 195 S CB -0.247 62.823 63.200 -0.217 0.000 0.879 195 S HN 0.976 nan 8.310 nan 0.000 0.528 196 W N -1.089 120.227 121.300 0.026 0.000 3.520 196 W HA -0.271 4.387 4.660 -0.002 0.000 0.305 196 W C 1.436 177.939 176.519 -0.027 0.000 1.150 196 W CA 0.650 58.000 57.345 0.009 0.000 0.656 196 W CB -2.617 26.856 29.460 0.021 0.000 2.198 196 W HN 0.877 nan 8.180 nan 0.000 1.417 197 T N -6.073 108.536 114.554 0.090 0.000 2.971 197 T HA 0.346 4.695 4.350 -0.002 0.000 0.252 197 T C 0.518 175.163 174.700 -0.092 0.000 1.022 197 T CA 1.012 63.122 62.100 0.017 0.000 0.980 197 T CB 1.264 70.135 68.868 0.005 0.000 1.044 197 T HN 0.083 nan 8.240 nan 0.000 0.501 198 T N 0.533 114.968 114.554 -0.198 0.000 2.843 198 T HA 0.516 4.865 4.350 -0.002 0.000 0.302 198 T C -2.037 172.304 174.700 -0.597 0.000 1.232 198 T CA -0.657 61.208 62.100 -0.391 0.000 1.009 198 T CB 1.975 70.532 68.868 -0.517 0.000 1.254 198 T HN 0.077 nan 8.240 nan 0.000 0.504 199 D N 0.066 120.069 120.400 -0.662 0.000 2.569 199 D HA 0.584 5.223 4.640 -0.002 0.000 0.266 199 D C -1.080 174.537 176.300 -1.138 0.000 1.164 199 D CA 0.069 53.638 54.000 -0.719 0.000 1.071 199 D CB 0.975 41.550 40.800 -0.374 0.000 1.183 199 D HN 0.473 nan 8.370 nan 0.000 0.613 200 Y N -0.646 119.210 120.300 -0.740 0.000 2.581 200 Y HA 0.400 4.948 4.550 -0.003 0.000 0.345 200 Y C 0.203 175.842 175.900 -0.435 0.000 1.036 200 Y CA -0.828 56.881 58.100 -0.651 0.000 1.042 200 Y CB 2.041 40.035 38.460 -0.776 0.000 1.289 200 Y HN -0.156 nan 8.280 nan 0.000 0.471 201 K N 1.562 121.914 120.400 -0.081 0.000 2.482 201 K HA 0.667 4.985 4.320 -0.002 0.000 0.251 201 K C -2.083 174.519 176.600 0.003 0.000 0.936 201 K CA -0.547 55.667 56.287 -0.122 0.000 0.791 201 K CB 2.282 34.667 32.500 -0.190 0.000 1.213 201 K HN 0.533 nan 8.250 nan 0.000 0.428 202 V N 5.075 124.909 119.914 -0.133 0.000 2.495 202 V HA 0.535 4.654 4.120 -0.002 0.000 0.298 202 V C -0.156 175.733 176.094 -0.340 0.000 1.031 202 V CA -0.670 61.486 62.300 -0.239 0.000 0.871 202 V CB 1.777 33.344 31.823 -0.428 0.000 0.988 202 V HN 0.737 nan 8.190 nan 0.000 0.432 203 M N 4.649 124.070 119.600 -0.298 0.000 2.326 203 M HA 0.574 5.053 4.480 -0.002 0.000 0.306 203 M C -1.546 174.599 176.300 -0.259 0.000 1.054 203 M CA -0.369 54.782 55.300 -0.249 0.000 0.922 203 M CB 2.259 34.804 32.600 -0.092 0.000 1.632 203 M HN 0.445 nan 8.290 nan 0.000 0.436 204 F N 0.879 120.824 119.950 -0.008 0.000 2.404 204 F HA 0.304 4.830 4.527 -0.003 0.000 0.345 204 F C 0.759 176.538 175.800 -0.035 0.000 1.110 204 F CA -0.774 57.213 58.000 -0.022 0.000 1.130 204 F CB 0.858 39.827 39.000 -0.052 0.000 1.129 204 F HN 0.700 nan 8.300 nan 0.000 0.500 205 c N 4.073 122.787 118.600 0.190 0.000 3.690 205 c HA -0.151 4.417 4.570 -0.002 0.000 0.295 205 c C -1.174 172.940 174.090 0.041 0.000 1.283 205 c CA -1.099 55.301 56.329 0.117 0.000 2.212 205 c CB -2.263 40.274 42.510 0.045 0.000 1.407 205 c HN 0.671 nan 8.230 nan 0.000 0.595 206 P HA -0.149 nan 4.420 nan 0.000 0.216 206 P C 0.942 178.037 177.300 -0.343 0.000 1.153 206 P CA 1.799 64.742 63.100 -0.263 0.000 0.858 206 P CB -0.019 31.394 31.700 -0.479 0.000 0.789 207 Y N -1.557 118.787 120.300 0.073 0.000 2.461 207 Y HA 0.393 4.944 4.550 0.002 0.000 0.277 207 Y C 1.665 177.599 175.900 0.055 0.000 1.182 207 Y CA 0.380 58.517 58.100 0.061 0.000 1.276 207 Y CB -0.559 37.940 38.460 0.066 0.000 1.087 207 Y HN -0.049 nan 8.280 nan 0.000 0.519 208 G N 0.000 108.877 108.800 0.129 0.000 5.446 208 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 208 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 208 G CA 0.000 45.150 45.100 0.084 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925