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 2a68_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N -1.162 120.065 121.223 0.007 0.000 2.641 2 L HA 0.436 4.776 4.340 -0.000 0.000 0.207 2 L C 1.183 178.059 176.870 0.010 0.000 1.049 2 L CA 0.477 55.322 54.840 0.008 0.000 0.866 2 L CB -0.432 41.631 42.059 0.007 0.000 1.264 2 L HN 0.829 nan 8.230 nan 0.000 0.483 3 D N -0.253 120.153 120.400 0.010 0.000 2.296 3 D HA -0.004 4.636 4.640 -0.000 0.000 0.248 3 D C 2.067 178.376 176.300 0.015 0.000 1.162 3 D CA 1.394 55.401 54.000 0.012 0.000 0.956 3 D CB 0.168 40.974 40.800 0.011 0.000 1.011 3 D HN -0.019 nan 8.370 nan 0.000 0.404 4 S N -0.640 115.070 115.700 0.016 0.000 2.425 4 S HA -0.003 4.466 4.470 -0.000 0.000 0.225 4 S C 1.709 176.322 174.600 0.021 0.000 1.024 4 S CA 0.680 58.892 58.200 0.020 0.000 0.951 4 S CB 0.100 63.312 63.200 0.021 0.000 0.796 4 S HN 0.060 nan 8.310 nan 0.000 0.498 5 K N 1.326 121.735 120.400 0.016 0.000 2.137 5 K HA 0.236 4.556 4.320 -0.000 0.000 0.202 5 K C 1.810 178.419 176.600 0.015 0.000 1.052 5 K CA 0.254 56.550 56.287 0.014 0.000 0.961 5 K CB -0.501 32.004 32.500 0.008 0.000 0.741 5 K HN 0.177 nan 8.250 nan 0.000 0.452 6 L N 1.486 122.718 121.223 0.015 0.000 2.083 6 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 6 L C 0.687 177.569 176.870 0.021 0.000 1.083 6 L CA 1.593 56.442 54.840 0.016 0.000 0.752 6 L CB -0.341 41.726 42.059 0.014 0.000 0.899 6 L HN -0.037 nan 8.230 nan 0.000 0.433 7 K N 0.971 121.384 120.400 0.023 0.000 2.054 7 K HA 0.344 4.664 4.320 -0.000 0.000 0.242 7 K C -0.739 175.881 176.600 0.034 0.000 1.157 7 K CA 0.323 56.627 56.287 0.028 0.000 1.079 7 K CB -0.480 32.036 32.500 0.027 0.000 1.331 7 K HN 0.389 nan 8.250 nan 0.000 0.317 8 A N 4.295 127.137 122.820 0.036 0.000 2.469 8 A HA 0.523 4.843 4.320 -0.000 0.000 0.299 8 A C -2.664 174.954 177.584 0.056 0.000 1.098 8 A CA -1.828 50.234 52.037 0.041 0.000 0.737 8 A CB 0.998 20.017 19.000 0.030 0.000 1.312 8 A HN 0.464 nan 8.150 nan 0.000 0.414 9 P HA 0.101 nan 4.420 nan 0.000 0.253 9 P C -0.549 176.822 177.300 0.119 0.000 1.170 9 P CA 0.415 63.572 63.100 0.095 0.000 0.806 9 P CB 0.100 31.858 31.700 0.097 0.000 0.775 10 V N 6.333 126.311 119.914 0.107 0.000 2.381 10 V HA 0.014 4.134 4.120 -0.000 0.000 0.257 10 V C 0.452 176.637 176.094 0.152 0.000 1.057 10 V CA -0.119 62.246 62.300 0.109 0.000 1.013 10 V CB -1.008 30.852 31.823 0.061 0.000 1.069 10 V HN 0.386 nan 8.190 nan 0.000 0.484 11 F N 6.209 126.174 119.950 0.025 0.000 2.462 11 F HA 0.398 4.925 4.527 -0.000 0.000 0.360 11 F C 0.904 176.729 175.800 0.042 0.000 1.134 11 F CA -0.365 57.658 58.000 0.038 0.000 1.148 11 F CB 0.433 39.450 39.000 0.028 0.000 1.147 11 F HN 0.564 nan 8.300 nan 0.000 0.550 12 T N 3.594 117.954 114.554 -0.322 0.000 2.855 12 T HA 0.806 5.156 4.350 -0.000 0.000 0.281 12 T C -0.848 173.603 174.700 -0.416 0.000 1.007 12 T CA -0.762 61.173 62.100 -0.274 0.000 1.009 12 T CB 1.602 70.380 68.868 -0.150 0.000 0.983 12 T HN 0.282 nan 8.240 nan 0.000 0.455 13 V N 3.006 122.727 119.914 -0.322 0.000 2.876 13 V HA 0.698 4.818 4.120 -0.000 0.000 0.312 13 V C -0.498 175.394 176.094 -0.337 0.000 1.085 13 V CA -1.218 60.864 62.300 -0.363 0.000 0.945 13 V CB 2.159 33.852 31.823 -0.218 0.000 1.017 13 V HN 0.998 nan 8.190 nan 0.000 0.428 14 R N 1.630 121.841 120.500 -0.482 0.000 2.507 14 R HA 0.625 4.965 4.340 -0.000 0.000 0.298 14 R C -0.892 175.074 176.300 -0.556 0.000 1.087 14 R CA -0.463 55.375 56.100 -0.437 0.000 0.917 14 R CB 1.842 31.891 30.300 -0.418 0.000 1.173 14 R HN 0.783 nan 8.270 nan 0.000 0.472 15 T N -0.010 114.306 114.554 -0.398 0.000 2.879 15 T HA 0.214 4.564 4.350 -0.000 0.000 0.290 15 T C -0.807 173.753 174.700 -0.234 0.000 0.993 15 T CA -0.716 61.162 62.100 -0.369 0.000 0.975 15 T CB 2.119 70.832 68.868 -0.258 0.000 0.981 15 T HN 0.508 nan 8.240 nan 0.000 0.439 16 Q N 3.504 123.174 119.800 -0.218 0.000 2.333 16 Q HA 0.545 4.885 4.340 -0.000 0.000 0.268 16 Q C 0.566 176.537 176.000 -0.048 0.000 1.007 16 Q CA 0.443 56.179 55.803 -0.113 0.000 0.810 16 Q CB 1.000 29.678 28.738 -0.099 0.000 1.264 16 Q HN 1.462 nan 8.270 nan 0.000 0.452 17 G N 4.118 112.902 108.800 -0.027 0.000 2.645 17 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.246 17 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.246 17 G C 0.080 174.984 174.900 0.007 0.000 1.322 17 G CA 0.129 45.230 45.100 0.001 0.000 0.898 17 G HN 0.791 nan 8.290 nan 0.000 0.573 18 R N 0.273 120.790 120.500 0.028 0.000 2.397 18 R HA 0.256 4.596 4.340 -0.000 0.000 0.241 18 R C 1.808 178.146 176.300 0.063 0.000 0.914 18 R CA 1.045 57.168 56.100 0.039 0.000 1.071 18 R CB 0.398 30.719 30.300 0.035 0.000 1.116 18 R HN 0.585 nan 8.270 nan 0.000 0.524 19 E N 0.702 120.947 120.200 0.075 0.000 2.045 19 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 19 E C 0.066 176.739 176.600 0.122 0.000 0.968 19 E CA 0.655 57.125 56.400 0.116 0.000 0.813 19 E CB 0.050 29.829 29.700 0.132 0.000 0.780 19 E HN 0.231 nan 8.360 nan 0.000 0.455 20 Y N 0.094 120.313 120.300 -0.134 0.000 2.361 20 Y HA 0.550 5.100 4.550 -0.000 0.000 0.332 20 Y C -0.365 175.323 175.900 -0.353 0.000 1.101 20 Y CA -0.904 56.975 58.100 -0.369 0.000 1.137 20 Y CB 1.438 39.654 38.460 -0.406 0.000 1.207 20 Y HN 0.060 nan 8.280 nan 0.000 0.463 21 G N 5.815 114.484 108.800 -0.219 0.000 2.417 21 G HA2 0.206 4.166 3.960 -0.000 0.000 0.282 21 G HA3 0.206 4.166 3.960 -0.000 0.000 0.282 21 G C -1.790 172.483 174.900 -1.045 0.000 1.388 21 G CA -0.659 44.033 45.100 -0.681 0.000 1.276 21 G HN 0.630 nan 8.290 nan 0.000 0.602 22 E N 0.840 120.317 120.200 -1.206 0.000 2.283 22 E HA 0.570 4.920 4.350 -0.000 0.000 0.271 22 E C -1.142 174.801 176.600 -1.095 0.000 1.031 22 E CA -0.331 55.551 56.400 -0.863 0.000 0.868 22 E CB 1.826 31.142 29.700 -0.640 0.000 1.094 22 E HN 0.333 nan 8.360 nan 0.000 0.401 23 F N 0.686 120.522 119.950 -0.191 0.000 2.745 23 F HA 0.225 4.752 4.527 -0.000 0.000 0.343 23 F C -0.384 175.301 175.800 -0.190 0.000 1.196 23 F CA -0.805 57.041 58.000 -0.258 0.000 1.021 23 F CB 1.121 40.014 39.000 -0.178 0.000 1.297 23 F HN 0.072 nan 8.300 nan 0.000 0.486 24 V N 4.482 124.336 119.914 -0.100 0.000 2.612 24 V HA 0.591 4.711 4.120 -0.000 0.000 0.301 24 V C -0.521 175.561 176.094 -0.021 0.000 1.046 24 V CA -0.854 61.425 62.300 -0.036 0.000 0.946 24 V CB 2.247 34.035 31.823 -0.057 0.000 1.003 24 V HN 0.672 nan 8.190 nan 0.000 0.459 25 L N 4.466 125.730 121.223 0.068 0.000 2.676 25 L HA 0.620 4.960 4.340 -0.000 0.000 0.262 25 L C -1.040 175.897 176.870 0.111 0.000 0.965 25 L CA 0.009 54.925 54.840 0.127 0.000 0.920 25 L CB 1.218 43.414 42.059 0.229 0.000 1.260 25 L HN 0.884 nan 8.230 nan 0.000 0.422 26 E N 5.443 125.696 120.200 0.089 0.000 2.430 26 E HA 0.612 4.962 4.350 -0.000 0.000 0.279 26 E C -3.125 173.516 176.600 0.069 0.000 1.003 26 E CA -1.886 54.562 56.400 0.079 0.000 0.801 26 E CB 2.721 32.456 29.700 0.059 0.000 1.313 26 E HN 0.255 nan 8.360 nan 0.000 0.459 27 P HA 0.460 nan 4.420 nan 0.000 0.276 27 P C -0.770 176.586 177.300 0.093 0.000 1.252 27 P CA -0.447 62.693 63.100 0.067 0.000 0.802 27 P CB 0.694 32.424 31.700 0.050 0.000 1.035 28 L N 0.577 121.863 121.223 0.104 0.000 2.409 28 L HA 0.346 4.686 4.340 -0.000 0.000 0.262 28 L C 0.989 177.930 176.870 0.119 0.000 0.992 28 L CA -0.932 54.008 54.840 0.166 0.000 0.817 28 L CB 1.945 44.128 42.059 0.207 0.000 1.350 28 L HN 0.301 nan 8.230 nan 0.000 0.411 29 E N 0.961 121.261 120.200 0.166 0.000 4.410 29 E HA -0.011 4.339 4.350 -0.000 0.000 0.581 29 E C -0.044 176.378 176.600 -0.296 0.000 0.467 29 E CA 0.246 56.604 56.400 -0.069 0.000 3.898 29 E CB 0.202 29.869 29.700 -0.056 0.000 2.325 29 E HN 0.311 nan 8.360 nan 0.000 0.307 30 R N -0.732 119.424 120.500 -0.573 0.000 2.229 30 R HA 0.367 4.707 4.340 -0.000 0.000 0.328 30 R C -0.017 175.916 176.300 -0.612 0.000 1.009 30 R CA 0.693 56.524 56.100 -0.448 0.000 0.864 30 R CB 0.648 30.767 30.300 -0.302 0.000 1.085 30 R HN 0.555 nan 8.270 nan 0.000 0.453 31 G N 3.986 112.614 108.800 -0.288 0.000 2.338 31 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.296 31 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.296 31 G C 0.129 175.035 174.900 0.010 0.000 1.040 31 G CA 0.701 45.725 45.100 -0.127 0.000 1.004 31 G HN 0.692 nan 8.290 nan 0.000 0.509 32 F N -0.880 119.104 119.950 0.056 0.000 2.680 32 F HA 0.195 4.722 4.527 -0.000 0.000 0.290 32 F C 2.649 178.498 175.800 0.082 0.000 1.114 32 F CA 0.162 58.198 58.000 0.060 0.000 1.333 32 F CB 0.178 39.206 39.000 0.046 0.000 1.091 32 F HN 0.332 nan 8.300 nan 0.000 0.606 33 G N 0.637 109.606 108.800 0.282 0.000 2.469 33 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 33 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 33 G C 1.584 176.658 174.900 0.290 0.000 1.136 33 G CA 1.354 46.598 45.100 0.240 0.000 0.759 33 G HN 0.188 nan 8.290 nan 0.000 0.562 34 V N 0.810 120.887 119.914 0.272 0.000 2.323 34 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 34 V C 3.102 179.366 176.094 0.283 0.000 1.041 34 V CA 2.246 64.742 62.300 0.326 0.000 1.025 34 V CB -1.062 30.888 31.823 0.212 0.000 0.656 34 V HN 0.378 nan 8.190 nan 0.000 0.451 35 T N 0.714 115.418 114.554 0.249 0.000 2.778 35 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 35 T C 1.732 176.487 174.700 0.091 0.000 1.050 35 T CA 1.707 63.919 62.100 0.187 0.000 1.137 35 T CB -0.236 68.783 68.868 0.251 0.000 0.860 35 T HN 0.325 nan 8.240 nan 0.000 0.468 36 L N -0.079 121.201 121.223 0.095 0.000 2.185 36 L HA 0.271 4.611 4.340 -0.000 0.000 0.198 36 L C 3.126 179.965 176.870 -0.052 0.000 1.079 36 L CA 0.847 55.695 54.840 0.013 0.000 0.780 36 L CB -1.138 40.940 42.059 0.032 0.000 0.955 36 L HN 0.266 nan 8.230 nan 0.000 0.462 37 G N 0.344 109.138 108.800 -0.011 0.000 2.469 37 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.219 37 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.219 37 G C 1.303 175.632 174.900 -0.951 0.000 1.150 37 G CA 1.373 46.268 45.100 -0.342 0.000 0.763 37 G HN 0.466 nan 8.290 nan 0.000 0.561 38 N N 0.883 119.262 118.700 -0.536 0.000 2.058 38 N HA -0.075 4.665 4.740 -0.000 0.000 0.191 38 N C -0.255 175.104 175.510 -0.252 0.000 1.037 38 N CA 1.207 54.028 53.050 -0.383 0.000 0.848 38 N CB -0.235 38.298 38.487 0.078 0.000 1.021 38 N HN 0.181 nan 8.380 nan 0.000 0.422 39 P HA -0.124 nan 4.420 nan 0.000 0.214 39 P C 1.528 178.740 177.300 -0.147 0.000 1.163 39 P CA 1.044 64.078 63.100 -0.111 0.000 0.883 39 P CB -0.087 31.564 31.700 -0.081 0.000 0.788 40 L N -0.992 120.122 121.223 -0.181 0.000 2.081 40 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 40 L C 2.779 179.548 176.870 -0.168 0.000 1.080 40 L CA 1.673 56.411 54.840 -0.170 0.000 0.754 40 L CB -0.713 41.244 42.059 -0.169 0.000 0.893 40 L HN -0.003 nan 8.230 nan 0.000 0.433 41 R N 0.636 120.988 120.500 -0.247 0.000 2.073 41 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 41 R C 2.479 178.724 176.300 -0.092 0.000 1.134 41 R CA 1.338 57.327 56.100 -0.185 0.000 0.952 41 R CB -0.086 30.035 30.300 -0.299 0.000 0.850 41 R HN 0.268 nan 8.270 nan 0.000 0.433 42 R N 0.087 120.531 120.500 -0.094 0.000 2.127 42 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 42 R C 2.143 178.416 176.300 -0.044 0.000 1.134 42 R CA 1.192 57.264 56.100 -0.047 0.000 0.975 42 R CB -0.217 30.061 30.300 -0.037 0.000 0.865 42 R HN 0.290 nan 8.270 nan 0.000 0.447 43 I N 0.629 121.156 120.570 -0.071 0.000 2.235 43 I HA -0.163 4.007 4.170 -0.000 0.000 0.241 43 I C 2.292 178.382 176.117 -0.046 0.000 1.085 43 I CA 0.995 62.251 61.300 -0.074 0.000 1.378 43 I CB -1.039 36.894 38.000 -0.112 0.000 1.076 43 I HN 0.113 nan 8.210 nan 0.000 0.415 44 L N -0.006 121.190 121.223 -0.045 0.000 2.270 44 L HA -0.223 4.117 4.340 -0.000 0.000 0.217 44 L C 2.327 179.206 176.870 0.016 0.000 1.107 44 L CA 1.312 56.144 54.840 -0.013 0.000 0.772 44 L CB -0.290 41.768 42.059 -0.002 0.000 0.902 44 L HN 0.201 nan 8.230 nan 0.000 0.439 45 L N -2.604 118.626 121.223 0.012 0.000 2.362 45 L HA 0.003 4.343 4.340 -0.000 0.000 0.204 45 L C 2.482 179.372 176.870 0.034 0.000 1.060 45 L CA 0.995 55.853 54.840 0.029 0.000 0.827 45 L CB -0.180 41.894 42.059 0.025 0.000 1.027 45 L HN 0.233 nan 8.230 nan 0.000 0.474 46 S N -2.256 113.459 115.700 0.024 0.000 2.412 46 S HA -0.006 4.464 4.470 -0.000 0.000 0.223 46 S C 1.986 176.610 174.600 0.041 0.000 1.048 46 S CA 0.742 58.965 58.200 0.038 0.000 0.954 46 S CB -0.238 62.980 63.200 0.030 0.000 0.840 46 S HN 0.195 nan 8.310 nan 0.000 0.503 47 S N 1.820 117.529 115.700 0.015 0.000 2.371 47 S HA 0.285 4.755 4.470 -0.000 0.000 0.224 47 S C 0.850 175.457 174.600 0.011 0.000 1.029 47 S CA 0.254 58.458 58.200 0.007 0.000 0.978 47 S CB -0.544 62.634 63.200 -0.037 0.000 0.833 47 S HN 0.464 nan 8.310 nan 0.000 0.466 48 I N 4.422 124.996 120.570 0.006 0.000 2.683 48 I HA 0.057 4.227 4.170 -0.000 0.000 0.286 48 I C -2.092 174.033 176.117 0.014 0.000 1.175 48 I CA -1.427 59.876 61.300 0.004 0.000 1.429 48 I CB 0.363 38.367 38.000 0.006 0.000 1.371 48 I HN 0.101 nan 8.210 nan 0.000 0.569 49 P HA 0.361 nan 4.420 nan 0.000 0.284 49 P C -0.361 176.894 177.300 -0.075 0.000 1.258 49 P CA -0.103 62.962 63.100 -0.059 0.000 0.824 49 P CB 2.091 33.739 31.700 -0.085 0.000 1.038 50 G N 0.601 109.324 108.800 -0.129 0.000 2.871 50 G HA2 0.668 4.628 3.960 -0.000 0.000 0.282 50 G HA3 0.668 4.628 3.960 -0.000 0.000 0.282 50 G C -1.253 173.538 174.900 -0.183 0.000 1.212 50 G CA -0.439 44.597 45.100 -0.107 0.000 0.812 50 G HN 0.687 nan 8.290 nan 0.000 0.547 51 T N -2.809 111.717 114.554 -0.046 0.000 2.893 51 T HA 0.857 5.207 4.350 -0.000 0.000 0.293 51 T C -0.571 174.285 174.700 0.261 0.000 1.027 51 T CA 0.104 62.208 62.100 0.007 0.000 0.988 51 T CB 1.794 70.502 68.868 -0.266 0.000 1.043 51 T HN 2.114 nan 8.240 nan 0.000 0.461 52 A N 2.001 125.070 122.820 0.414 0.000 2.589 52 A HA 0.649 4.969 4.320 -0.000 0.000 0.296 52 A C -0.596 177.130 177.584 0.237 0.000 1.062 52 A CA -0.909 51.288 52.037 0.267 0.000 0.686 52 A CB 1.405 20.474 19.000 0.116 0.000 1.282 52 A HN 1.084 nan 8.150 nan 0.000 0.404 53 V N 2.411 122.408 119.914 0.138 0.000 2.458 53 V HA 0.131 4.251 4.120 -0.000 0.000 0.287 53 V C 1.183 177.350 176.094 0.122 0.000 1.009 53 V CA 1.309 63.690 62.300 0.136 0.000 1.091 53 V CB 0.141 32.024 31.823 0.101 0.000 0.960 53 V HN 0.980 nan 8.190 nan 0.000 0.476 54 T N 1.937 116.585 114.554 0.157 0.000 3.037 54 T HA 0.160 4.510 4.350 -0.000 0.000 0.251 54 T C 0.628 175.357 174.700 0.048 0.000 1.079 54 T CA 0.550 62.749 62.100 0.166 0.000 1.067 54 T CB 0.328 69.306 68.868 0.184 0.000 0.948 54 T HN 0.598 nan 8.240 nan 0.000 0.496 55 S N -0.179 115.548 115.700 0.046 0.000 2.578 55 S HA 0.610 5.080 4.470 -0.000 0.000 0.272 55 S C -2.026 172.602 174.600 0.047 0.000 1.145 55 S CA -0.629 57.578 58.200 0.012 0.000 0.835 55 S CB 1.549 64.726 63.200 -0.039 0.000 1.104 55 S HN 0.001 nan 8.310 nan 0.000 0.458 56 V N 2.848 122.788 119.914 0.043 0.000 2.971 56 V HA 0.580 4.700 4.120 -0.000 0.000 0.309 56 V C -1.741 174.405 176.094 0.086 0.000 1.130 56 V CA -0.648 61.686 62.300 0.058 0.000 0.964 56 V CB 2.003 33.841 31.823 0.026 0.000 1.029 56 V HN 0.877 nan 8.190 nan 0.000 0.427 57 Y N 4.597 124.872 120.300 -0.042 0.000 2.373 57 Y HA 0.609 5.159 4.550 -0.000 0.000 0.327 57 Y C -0.608 175.258 175.900 -0.057 0.000 1.036 57 Y CA -0.774 57.295 58.100 -0.051 0.000 1.265 57 Y CB 0.834 39.265 38.460 -0.050 0.000 1.108 57 Y HN 0.480 nan 8.280 nan 0.000 0.471 58 I N 5.005 125.330 120.570 -0.408 0.000 2.581 58 I HA 0.113 4.283 4.170 -0.000 0.000 0.288 58 I C 1.240 176.979 176.117 -0.631 0.000 1.047 58 I CA 0.158 61.257 61.300 -0.334 0.000 1.374 58 I CB 1.486 39.337 38.000 -0.249 0.000 1.423 58 I HN 0.762 nan 8.210 nan 0.000 0.549 59 E N 2.659 122.699 120.200 -0.266 0.000 2.072 59 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 59 E C 0.678 177.164 176.600 -0.191 0.000 0.982 59 E CA 1.394 57.709 56.400 -0.141 0.000 0.803 59 E CB 0.203 29.964 29.700 0.102 0.000 0.755 59 E HN 0.664 nan 8.360 nan 0.000 0.453 60 D N 0.161 120.469 120.400 -0.155 0.000 2.348 60 D HA 0.001 4.641 4.640 -0.000 0.000 0.211 60 D C 0.314 176.518 176.300 -0.160 0.000 0.998 60 D CA 0.142 54.073 54.000 -0.115 0.000 0.873 60 D CB 0.296 41.053 40.800 -0.071 0.000 0.925 60 D HN -0.108 nan 8.370 nan 0.000 0.524 61 V N 1.724 121.490 119.914 -0.247 0.000 2.583 61 V HA 0.082 4.202 4.120 -0.000 0.000 0.287 61 V C 0.875 176.803 176.094 -0.278 0.000 1.051 61 V CA -0.304 61.837 62.300 -0.265 0.000 1.010 61 V CB 1.350 33.002 31.823 -0.285 0.000 0.988 61 V HN -0.001 nan 8.190 nan 0.000 0.478 62 L N 3.808 124.912 121.223 -0.199 0.000 2.347 62 L HA 0.314 4.654 4.340 -0.000 0.000 0.196 62 L C 1.032 177.869 176.870 -0.055 0.000 1.072 62 L CA 0.779 55.566 54.840 -0.089 0.000 0.817 62 L CB -0.958 41.120 42.059 0.031 0.000 1.029 62 L HN 0.810 nan 8.230 nan 0.000 0.478 63 H N -0.715 118.304 119.070 -0.085 0.000 2.676 63 H HA 0.383 4.939 4.556 -0.000 0.000 0.352 63 H C 0.107 175.284 175.328 -0.252 0.000 1.193 63 H CA -0.558 55.412 56.048 -0.131 0.000 1.243 63 H CB 1.662 31.413 29.762 -0.020 0.000 1.751 63 H HN 0.157 nan 8.280 nan 0.000 0.567 64 E N 0.666 120.620 120.200 -0.410 0.000 2.274 64 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 64 E C 0.144 176.432 176.600 -0.521 0.000 0.996 64 E CA 0.426 56.477 56.400 -0.581 0.000 0.840 64 E CB -0.019 29.219 29.700 -0.769 0.000 0.772 64 E HN 0.551 nan 8.360 nan 0.000 0.491 65 F N 0.939 121.038 119.950 0.248 0.000 2.701 65 F HA 0.172 4.699 4.527 -0.000 0.000 0.295 65 F C 0.528 176.392 175.800 0.107 0.000 1.165 65 F CA -0.728 57.408 58.000 0.226 0.000 1.399 65 F CB 0.215 39.381 39.000 0.276 0.000 0.996 65 F HN -0.134 nan 8.300 nan 0.000 0.513 66 S N -0.675 114.911 115.700 -0.190 0.000 2.713 66 S HA 0.732 5.202 4.470 -0.000 0.000 0.283 66 S C 0.068 174.618 174.600 -0.082 0.000 1.161 66 S CA -0.749 57.329 58.200 -0.204 0.000 0.999 66 S CB 1.483 64.374 63.200 -0.516 0.000 1.039 66 S HN 0.168 nan 8.310 nan 0.000 0.548 67 T N -1.031 113.495 114.554 -0.047 0.000 2.861 67 T HA 0.671 5.021 4.350 -0.000 0.000 0.287 67 T C -0.498 174.179 174.700 -0.038 0.000 1.003 67 T CA -0.648 61.437 62.100 -0.026 0.000 0.977 67 T CB 0.431 69.304 68.868 0.009 0.000 0.996 67 T HN 0.533 nan 8.240 nan 0.000 0.448 68 I N 3.412 123.959 120.570 -0.039 0.000 2.359 68 I HA 0.370 4.540 4.170 -0.000 0.000 0.294 68 I C -2.287 173.819 176.117 -0.018 0.000 0.987 68 I CA -2.707 58.570 61.300 -0.038 0.000 1.225 68 I CB 1.663 39.634 38.000 -0.049 0.000 1.366 68 I HN 0.379 nan 8.210 nan 0.000 0.466 69 P HA 0.078 nan 4.420 nan 0.000 0.268 69 P C 0.819 178.118 177.300 -0.002 0.000 1.208 69 P CA 0.440 63.537 63.100 -0.005 0.000 0.777 69 P CB 0.614 32.311 31.700 -0.005 0.000 0.875 70 G N 0.663 109.466 108.800 0.004 0.000 2.196 70 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.268 70 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.268 70 G C -0.047 174.860 174.900 0.012 0.000 0.975 70 G CA 0.294 45.399 45.100 0.008 0.000 0.648 70 G HN 0.521 nan 8.290 nan 0.000 0.538 71 V N 0.858 120.777 119.914 0.009 0.000 2.326 71 V HA 0.419 4.539 4.120 -0.000 0.000 0.281 71 V C 1.397 177.503 176.094 0.020 0.000 1.015 71 V CA 0.036 62.344 62.300 0.013 0.000 0.823 71 V CB 1.313 33.136 31.823 -0.001 0.000 1.009 71 V HN 0.361 nan 8.190 nan 0.000 0.436 72 K N 3.050 123.470 120.400 0.034 0.000 2.001 72 K HA -0.139 4.181 4.320 -0.000 0.000 0.214 72 K C 0.906 177.529 176.600 0.038 0.000 1.050 72 K CA 1.495 57.805 56.287 0.039 0.000 0.934 72 K CB 0.218 32.750 32.500 0.054 0.000 0.718 72 K HN 0.773 nan 8.250 nan 0.000 0.443 73 E N 2.281 122.508 120.200 0.046 0.000 2.418 73 E HA -0.019 4.331 4.350 -0.000 0.000 0.261 73 E C -0.357 176.253 176.600 0.016 0.000 1.070 73 E CA 0.105 56.527 56.400 0.036 0.000 0.931 73 E CB 0.359 30.076 29.700 0.028 0.000 0.954 73 E HN 0.405 nan 8.360 nan 0.000 0.439 74 D N -0.915 119.496 120.400 0.017 0.000 2.277 74 D HA 0.159 4.799 4.640 -0.000 0.000 0.250 74 D C 0.922 177.216 176.300 -0.009 0.000 1.032 74 D CA -0.850 53.156 54.000 0.009 0.000 0.947 74 D CB 0.944 41.764 40.800 0.032 0.000 1.159 74 D HN 0.056 nan 8.370 nan 0.000 0.460 75 V N 1.053 120.944 119.914 -0.037 0.000 2.277 75 V HA -0.308 3.812 4.120 -0.000 0.000 0.253 75 V C 2.320 178.385 176.094 -0.049 0.000 1.067 75 V CA 2.344 64.602 62.300 -0.070 0.000 1.047 75 V CB -0.795 30.947 31.823 -0.136 0.000 0.649 75 V HN 0.694 nan 8.190 nan 0.000 0.447 76 V N -0.981 118.923 119.914 -0.017 0.000 2.490 76 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 76 V C 2.259 178.362 176.094 0.016 0.000 1.061 76 V CA 2.284 64.589 62.300 0.007 0.000 1.064 76 V CB -0.866 31.003 31.823 0.077 0.000 0.670 76 V HN 0.658 nan 8.190 nan 0.000 0.461 77 E N 0.660 120.871 120.200 0.019 0.000 2.107 77 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 77 E C 2.104 178.707 176.600 0.006 0.000 0.982 77 E CA 1.437 57.850 56.400 0.022 0.000 0.809 77 E CB -0.159 29.559 29.700 0.031 0.000 0.756 77 E HN 0.697 nan 8.360 nan 0.000 0.459 78 I N 1.131 121.696 120.570 -0.010 0.000 2.163 78 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 78 I C 2.542 178.652 176.117 -0.010 0.000 1.081 78 I CA 0.927 62.213 61.300 -0.023 0.000 1.353 78 I CB -0.561 37.420 38.000 -0.031 0.000 1.054 78 I HN 0.246 nan 8.210 nan 0.000 0.407 79 I N -0.463 120.100 120.570 -0.012 0.000 2.530 79 I HA -0.238 3.932 4.170 -0.000 0.000 0.257 79 I C 2.257 178.378 176.117 0.006 0.000 1.179 79 I CA 1.693 62.991 61.300 -0.004 0.000 1.440 79 I CB -0.598 37.387 38.000 -0.023 0.000 1.087 79 I HN 0.169 nan 8.210 nan 0.000 0.440 80 L N 0.811 122.038 121.223 0.007 0.000 2.068 80 L HA -0.091 4.249 4.340 -0.000 0.000 0.204 80 L C 2.310 179.187 176.870 0.013 0.000 1.076 80 L CA 1.155 56.004 54.840 0.015 0.000 0.753 80 L CB -0.513 41.560 42.059 0.022 0.000 0.910 80 L HN 0.326 nan 8.230 nan 0.000 0.439 81 N N 0.096 118.799 118.700 0.005 0.000 2.289 81 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 81 N C 1.819 177.325 175.510 -0.007 0.000 1.016 81 N CA 1.197 54.245 53.050 -0.004 0.000 0.872 81 N CB -0.325 38.143 38.487 -0.032 0.000 0.973 81 N HN 0.361 nan 8.380 nan 0.000 0.433 82 L N 0.877 122.102 121.223 0.003 0.000 2.141 82 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 82 L C 2.051 178.931 176.870 0.016 0.000 1.094 82 L CA 0.968 55.816 54.840 0.014 0.000 0.763 82 L CB -0.310 41.778 42.059 0.049 0.000 0.908 82 L HN 0.055 nan 8.230 nan 0.000 0.437 83 K N -0.112 120.298 120.400 0.017 0.000 2.280 83 K HA -0.200 4.120 4.320 -0.000 0.000 0.202 83 K C 1.897 178.506 176.600 0.016 0.000 1.047 83 K CA 0.869 57.166 56.287 0.017 0.000 0.942 83 K CB 0.021 32.531 32.500 0.016 0.000 0.739 83 K HN 0.056 nan 8.250 nan 0.000 0.457 84 E N 0.705 120.910 120.200 0.009 0.000 2.358 84 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 84 E C -0.260 176.337 176.600 -0.005 0.000 1.010 84 E CA 0.098 56.501 56.400 0.005 0.000 0.856 84 E CB 0.089 29.792 29.700 0.005 0.000 0.795 84 E HN 0.025 nan 8.360 nan 0.000 0.504 85 L N 0.906 122.118 121.223 -0.018 0.000 2.462 85 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 85 L C -0.548 176.312 176.870 -0.017 0.000 1.166 85 L CA 0.016 54.830 54.840 -0.044 0.000 0.880 85 L CB 1.080 43.089 42.059 -0.083 0.000 1.142 85 L HN -0.131 nan 8.230 nan 0.000 0.473 86 V N 7.503 127.403 119.914 -0.024 0.000 2.378 86 V HA 0.646 4.766 4.120 -0.000 0.000 0.288 86 V C -0.383 175.696 176.094 -0.026 0.000 1.016 86 V CA -0.174 62.118 62.300 -0.013 0.000 0.840 86 V CB 1.611 33.432 31.823 -0.003 0.000 0.994 86 V HN 0.752 nan 8.190 nan 0.000 0.431 87 V N 4.830 124.726 119.914 -0.030 0.000 3.177 87 V HA 0.828 4.948 4.120 -0.000 0.000 0.319 87 V C -0.424 175.596 176.094 -0.122 0.000 1.125 87 V CA -0.980 61.304 62.300 -0.027 0.000 1.029 87 V CB 1.962 33.826 31.823 0.067 0.000 1.119 87 V HN 1.017 nan 8.190 nan 0.000 0.452 88 R N 1.807 122.254 120.500 -0.088 0.000 2.569 88 R HA 0.402 4.742 4.340 -0.000 0.000 0.293 88 R C -2.196 174.096 176.300 -0.014 0.000 1.186 88 R CA -0.329 55.676 56.100 -0.158 0.000 0.956 88 R CB 1.251 31.514 30.300 -0.061 0.000 1.196 88 R HN 0.755 nan 8.270 nan 0.000 0.444 89 F N 3.246 123.207 119.950 0.017 0.000 2.403 89 F HA 0.420 4.947 4.527 -0.000 0.000 0.326 89 F C 1.323 177.128 175.800 0.009 0.000 1.081 89 F CA -1.296 56.713 58.000 0.014 0.000 1.041 89 F CB 0.561 39.568 39.000 0.010 0.000 1.234 89 F HN 0.321 nan 8.300 nan 0.000 0.503 90 L N 0.364 121.719 121.223 0.220 0.000 2.416 90 L HA 0.184 4.524 4.340 -0.000 0.000 0.216 90 L C 0.094 177.025 176.870 0.103 0.000 1.098 90 L CA 0.767 55.678 54.840 0.117 0.000 0.840 90 L CB -0.342 41.766 42.059 0.082 0.000 0.981 90 L HN 0.691 nan 8.230 nan 0.000 0.462 91 N N -2.572 116.203 118.700 0.126 0.000 2.591 91 N HA 0.260 5.000 4.740 -0.000 0.000 0.263 91 N C -2.230 173.334 175.510 0.089 0.000 1.308 91 N CA -1.321 51.780 53.050 0.084 0.000 0.837 91 N CB 1.944 40.460 38.487 0.048 0.000 1.548 91 N HN -0.428 nan 8.380 nan 0.000 0.493 92 P HA -0.236 nan 4.420 nan 0.000 0.219 92 P C 1.117 178.431 177.300 0.023 0.000 1.153 92 P CA 1.456 64.585 63.100 0.048 0.000 0.865 92 P CB 0.168 31.884 31.700 0.027 0.000 0.788 93 S N -1.458 114.246 115.700 0.006 0.000 2.441 93 S HA -0.157 4.313 4.470 -0.000 0.000 0.242 93 S C 0.684 175.247 174.600 -0.062 0.000 1.018 93 S CA 0.836 59.023 58.200 -0.022 0.000 0.988 93 S CB -0.944 62.243 63.200 -0.020 0.000 0.778 93 S HN -0.010 nan 8.310 nan 0.000 0.498 94 L N 2.012 123.189 121.223 -0.077 0.000 2.314 94 L HA 0.420 4.760 4.340 -0.000 0.000 0.275 94 L C 1.012 177.754 176.870 -0.214 0.000 1.068 94 L CA -0.228 54.462 54.840 -0.250 0.000 0.894 94 L CB 1.144 42.957 42.059 -0.411 0.000 1.275 94 L HN 0.112 nan 8.230 nan 0.000 0.432 95 Q N 0.765 120.473 119.800 -0.154 0.000 2.274 95 Q HA 0.095 4.435 4.340 -0.000 0.000 0.198 95 Q C 0.486 176.449 176.000 -0.062 0.000 0.955 95 Q CA 0.881 56.660 55.803 -0.040 0.000 0.859 95 Q CB 0.619 29.345 28.738 -0.020 0.000 0.956 95 Q HN 0.673 nan 8.270 nan 0.000 0.516 96 T N -1.171 113.305 114.554 -0.131 0.000 2.892 96 T HA 0.573 4.923 4.350 -0.000 0.000 0.311 96 T C -0.767 173.832 174.700 -0.169 0.000 1.033 96 T CA -0.678 61.368 62.100 -0.091 0.000 0.991 96 T CB 1.170 70.023 68.868 -0.026 0.000 0.981 96 T HN -0.143 nan 8.240 nan 0.000 0.457 97 V N 4.364 124.149 119.914 -0.215 0.000 2.384 97 V HA 0.468 4.588 4.120 -0.000 0.000 0.287 97 V C 0.460 176.533 176.094 -0.036 0.000 1.020 97 V CA -0.737 61.446 62.300 -0.196 0.000 0.850 97 V CB 1.692 33.291 31.823 -0.374 0.000 0.987 97 V HN 1.033 nan 8.190 nan 0.000 0.436 98 T N 6.650 121.186 114.554 -0.030 0.000 2.747 98 T HA 0.500 4.850 4.350 -0.000 0.000 0.301 98 T C -0.257 174.453 174.700 0.017 0.000 0.952 98 T CA -0.322 61.779 62.100 0.003 0.000 0.983 98 T CB 0.347 69.197 68.868 -0.030 0.000 0.930 98 T HN 0.208 nan 8.240 nan 0.000 0.494 99 L N 4.039 125.311 121.223 0.083 0.000 2.326 99 L HA 0.468 4.808 4.340 -0.000 0.000 0.278 99 L C -0.022 176.762 176.870 -0.143 0.000 1.092 99 L CA -0.040 54.861 54.840 0.101 0.000 0.810 99 L CB 0.591 42.909 42.059 0.432 0.000 1.153 99 L HN 0.521 nan 8.230 nan 0.000 0.439 100 L N 4.398 125.487 121.223 -0.223 0.000 2.334 100 L HA 0.676 5.016 4.340 -0.000 0.000 0.273 100 L C -0.826 175.732 176.870 -0.519 0.000 1.013 100 L CA -0.513 54.127 54.840 -0.334 0.000 0.816 100 L CB 1.876 43.837 42.059 -0.165 0.000 1.278 100 L HN 0.398 nan 8.230 nan 0.000 0.431 101 L N 3.419 124.323 121.223 -0.532 0.000 2.549 101 L HA 0.497 4.837 4.340 -0.000 0.000 0.259 101 L C -1.891 174.851 176.870 -0.212 0.000 0.934 101 L CA -0.450 54.139 54.840 -0.418 0.000 0.865 101 L CB 2.060 43.697 42.059 -0.704 0.000 1.352 101 L HN 0.700 nan 8.230 nan 0.000 0.410 102 K N 3.838 124.174 120.400 -0.106 0.000 2.565 102 K HA 0.823 5.143 4.320 -0.000 0.000 0.249 102 K C -1.666 174.921 176.600 -0.021 0.000 0.958 102 K CA -0.288 55.965 56.287 -0.056 0.000 0.806 102 K CB 2.166 34.638 32.500 -0.046 0.000 1.194 102 K HN 0.797 nan 8.250 nan 0.000 0.434 103 A N 3.509 126.325 122.820 -0.007 0.000 2.475 103 A HA 0.605 4.925 4.320 -0.000 0.000 0.301 103 A C -1.343 176.245 177.584 0.008 0.000 1.059 103 A CA -0.660 51.383 52.037 0.010 0.000 0.710 103 A CB 1.690 20.706 19.000 0.028 0.000 1.288 103 A HN 0.748 nan 8.150 nan 0.000 0.408 104 E N 0.136 120.343 120.200 0.011 0.000 2.359 104 E HA 0.603 4.953 4.350 -0.000 0.000 0.266 104 E C 0.439 177.047 176.600 0.013 0.000 0.920 104 E CA 0.097 56.503 56.400 0.009 0.000 0.788 104 E CB 2.196 31.899 29.700 0.006 0.000 1.279 104 E HN 1.800 nan 8.360 nan 0.000 0.438 105 G N 1.836 110.643 108.800 0.012 0.000 2.692 105 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.248 105 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.248 105 G C -2.171 172.740 174.900 0.018 0.000 1.340 105 G CA -0.616 44.492 45.100 0.014 0.000 0.896 105 G HN 0.485 nan 8.290 nan 0.000 0.570 106 P HA 0.122 nan 4.420 nan 0.000 0.314 106 P C 0.164 177.479 177.300 0.026 0.000 1.521 106 P CA 1.409 64.522 63.100 0.021 0.000 0.754 106 P CB -0.655 31.055 31.700 0.017 0.000 1.692 107 K N -1.339 119.080 120.400 0.031 0.000 2.267 107 K HA 0.423 4.743 4.320 -0.000 0.000 0.246 107 K C -0.533 176.099 176.600 0.054 0.000 0.954 107 K CA -0.949 55.361 56.287 0.039 0.000 0.824 107 K CB 1.952 34.474 32.500 0.036 0.000 1.167 107 K HN -0.190 nan 8.250 nan 0.000 0.431 108 E N 2.009 122.248 120.200 0.066 0.000 2.229 108 E HA 0.130 4.480 4.350 -0.000 0.000 0.283 108 E C -0.876 175.782 176.600 0.097 0.000 1.030 108 E CA -0.693 55.767 56.400 0.101 0.000 0.836 108 E CB 1.514 31.279 29.700 0.109 0.000 1.068 108 E HN 0.396 nan 8.360 nan 0.000 0.401 109 V N 5.627 125.596 119.914 0.091 0.000 2.353 109 V HA 0.195 4.315 4.120 -0.000 0.000 0.264 109 V C 0.302 176.434 176.094 0.064 0.000 1.049 109 V CA -0.221 62.122 62.300 0.073 0.000 0.896 109 V CB 0.597 32.453 31.823 0.055 0.000 1.025 109 V HN 0.544 nan 8.190 nan 0.000 0.475 110 K N 2.768 123.215 120.400 0.078 0.000 2.245 110 K HA 0.704 5.024 4.320 -0.000 0.000 0.234 110 K C 1.278 177.889 176.600 0.019 0.000 1.021 110 K CA -0.287 56.029 56.287 0.048 0.000 0.898 110 K CB 1.614 34.148 32.500 0.057 0.000 1.163 110 K HN 0.524 nan 8.250 nan 0.000 0.459 111 A N 1.269 124.039 122.820 -0.083 0.000 2.067 111 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 111 A C 1.775 179.269 177.584 -0.148 0.000 1.158 111 A CA 1.114 52.988 52.037 -0.272 0.000 0.661 111 A CB -0.462 18.349 19.000 -0.316 0.000 0.801 111 A HN 0.706 nan 8.150 nan 0.000 0.452 112 R N 0.064 120.550 120.500 -0.023 0.000 2.237 112 R HA -0.102 4.238 4.340 -0.000 0.000 0.219 112 R C 0.222 176.583 176.300 0.102 0.000 1.080 112 R CA 1.586 57.705 56.100 0.031 0.000 0.995 112 R CB -0.952 29.367 30.300 0.031 0.000 0.875 112 R HN 0.377 nan 8.270 nan 0.000 0.462 113 D N 0.139 120.631 120.400 0.153 0.000 2.348 113 D HA 0.031 4.671 4.640 -0.000 0.000 0.216 113 D C -0.407 176.073 176.300 0.299 0.000 0.970 113 D CA 0.361 54.478 54.000 0.195 0.000 0.889 113 D CB -0.052 40.855 40.800 0.177 0.000 0.912 113 D HN -0.003 nan 8.370 nan 0.000 0.524 114 F N 1.086 121.049 119.950 0.021 0.000 2.538 114 F HA 0.145 4.672 4.527 -0.000 0.000 0.371 114 F C 0.302 176.115 175.800 0.021 0.000 1.087 114 F CA -1.472 56.541 58.000 0.022 0.000 1.250 114 F CB 0.069 39.087 39.000 0.029 0.000 1.110 114 F HN -0.189 nan 8.300 nan 0.000 0.570 115 L N 4.058 125.348 121.223 0.111 0.000 2.513 115 L HA 0.308 4.648 4.340 -0.000 0.000 0.272 115 L C -2.379 174.550 176.870 0.099 0.000 1.187 115 L CA -1.903 52.981 54.840 0.074 0.000 0.895 115 L CB -1.184 40.885 42.059 0.016 0.000 1.147 115 L HN 0.326 nan 8.230 nan 0.000 0.483 116 P HA 0.164 nan 4.420 nan 0.000 0.265 116 P C -0.650 176.687 177.300 0.062 0.000 1.187 116 P CA -0.090 63.058 63.100 0.080 0.000 0.766 116 P CB 0.730 32.466 31.700 0.060 0.000 0.820 117 V N 2.229 122.182 119.914 0.066 0.000 2.680 117 V HA 0.404 4.524 4.120 -0.000 0.000 0.309 117 V C 1.218 177.336 176.094 0.040 0.000 1.052 117 V CA -0.149 62.177 62.300 0.043 0.000 0.908 117 V CB 1.304 33.151 31.823 0.041 0.000 1.001 117 V HN 0.703 nan 8.190 nan 0.000 0.431 118 A N 2.807 125.640 122.820 0.022 0.000 1.873 118 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 118 A C 1.579 179.182 177.584 0.031 0.000 1.269 118 A CA 2.780 54.830 52.037 0.021 0.000 0.671 118 A CB -0.517 18.487 19.000 0.007 0.000 0.842 118 A HN 0.876 nan 8.150 nan 0.000 0.460 119 D N -1.887 118.530 120.400 0.028 0.000 2.328 119 D HA 0.275 4.915 4.640 -0.000 0.000 0.221 119 D C -0.254 176.108 176.300 0.103 0.000 1.072 119 D CA 0.113 54.143 54.000 0.050 0.000 0.850 119 D CB 0.288 41.107 40.800 0.031 0.000 0.922 119 D HN 0.103 nan 8.370 nan 0.000 0.516 120 V N 0.590 120.570 119.914 0.110 0.000 2.581 120 V HA 0.471 4.591 4.120 -0.000 0.000 0.303 120 V C -0.869 175.309 176.094 0.141 0.000 1.041 120 V CA -0.688 61.727 62.300 0.192 0.000 0.907 120 V CB 2.013 33.970 31.823 0.223 0.000 0.994 120 V HN 0.142 nan 8.190 nan 0.000 0.442 121 E N 5.624 125.907 120.200 0.138 0.000 2.293 121 E HA 0.567 4.917 4.350 -0.000 0.000 0.270 121 E C -1.595 175.044 176.600 0.064 0.000 0.879 121 E CA -0.805 55.645 56.400 0.084 0.000 0.756 121 E CB 2.153 31.889 29.700 0.060 0.000 1.208 121 E HN 0.615 nan 8.360 nan 0.000 0.428 122 I N 4.694 125.287 120.570 0.038 0.000 2.328 122 I HA 0.121 4.291 4.170 -0.000 0.000 0.287 122 I C 0.824 176.937 176.117 -0.007 0.000 1.012 122 I CA -0.782 60.519 61.300 0.001 0.000 1.195 122 I CB 1.333 39.312 38.000 -0.036 0.000 1.350 122 I HN 0.684 nan 8.210 nan 0.000 0.464 123 M N 3.467 123.061 119.600 -0.010 0.000 2.558 123 M HA 0.046 4.526 4.480 -0.000 0.000 0.255 123 M C 0.823 177.117 176.300 -0.011 0.000 1.113 123 M CA 0.799 56.097 55.300 -0.004 0.000 1.097 123 M CB -0.902 31.698 32.600 0.000 0.000 1.426 123 M HN 0.438 nan 8.290 nan 0.000 0.488 124 N N 1.232 119.914 118.700 -0.030 0.000 2.839 124 N HA 0.184 4.924 4.740 -0.000 0.000 0.314 124 N C -2.103 173.372 175.510 -0.058 0.000 1.449 124 N CA -1.707 51.320 53.050 -0.039 0.000 1.050 124 N CB 0.604 39.060 38.487 -0.052 0.000 1.364 124 N HN -0.004 nan 8.380 nan 0.000 0.512 125 P HA -0.052 nan 4.420 nan 0.000 0.213 125 P C 0.775 178.061 177.300 -0.023 0.000 1.170 125 P CA 1.032 64.111 63.100 -0.036 0.000 0.893 125 P CB 0.352 32.047 31.700 -0.009 0.000 0.784 126 D N -1.067 119.332 120.400 -0.002 0.000 2.392 126 D HA -0.028 4.612 4.640 -0.000 0.000 0.228 126 D C 0.404 176.720 176.300 0.027 0.000 1.003 126 D CA -0.054 53.955 54.000 0.016 0.000 0.917 126 D CB -0.751 40.060 40.800 0.019 0.000 0.890 126 D HN -0.042 nan 8.370 nan 0.000 0.532 127 L N 0.342 121.568 121.223 0.005 0.000 2.506 127 L HA 0.160 4.500 4.340 -0.000 0.000 0.281 127 L C -0.240 176.664 176.870 0.055 0.000 1.228 127 L CA -0.035 54.818 54.840 0.020 0.000 0.850 127 L CB 0.289 42.334 42.059 -0.024 0.000 1.110 127 L HN -0.026 nan 8.230 nan 0.000 0.496 128 H N 3.910 122.974 119.070 -0.010 0.000 2.652 128 H HA 0.382 4.938 4.556 -0.000 0.000 0.298 128 H C 0.431 175.764 175.328 0.009 0.000 1.076 128 H CA -0.476 55.574 56.048 0.002 0.000 1.360 128 H CB 0.618 30.383 29.762 0.006 0.000 1.421 128 H HN 0.649 nan 8.280 nan 0.000 0.464 129 I N 3.283 123.577 120.570 -0.460 0.000 2.364 129 I HA 0.289 4.459 4.170 -0.000 0.000 0.241 129 I C 0.955 176.720 176.117 -0.586 0.000 1.082 129 I CA 1.063 62.137 61.300 -0.378 0.000 1.401 129 I CB -0.937 37.002 38.000 -0.101 0.000 1.126 129 I HN 0.664 nan 8.210 nan 0.000 0.429 130 A N 0.184 122.689 122.820 -0.525 0.000 2.599 130 A HA 0.601 4.921 4.320 -0.000 0.000 0.290 130 A C -0.691 176.962 177.584 0.116 0.000 1.101 130 A CA -0.277 51.631 52.037 -0.214 0.000 0.674 130 A CB 0.941 19.897 19.000 -0.073 0.000 1.277 130 A HN 0.182 nan 8.150 nan 0.000 0.419 131 T N -0.185 114.477 114.554 0.180 0.000 2.809 131 T HA 0.623 4.973 4.350 -0.000 0.000 0.296 131 T C -0.885 173.863 174.700 0.079 0.000 1.015 131 T CA -0.400 61.796 62.100 0.160 0.000 0.954 131 T CB 0.346 69.303 68.868 0.148 0.000 0.950 131 T HN 0.409 nan 8.240 nan 0.000 0.450 132 L N 3.382 124.641 121.223 0.060 0.000 2.295 132 L HA 0.457 4.797 4.340 -0.000 0.000 0.285 132 L C 1.420 178.309 176.870 0.032 0.000 1.035 132 L CA -0.239 54.624 54.840 0.038 0.000 0.806 132 L CB 1.376 43.453 42.059 0.030 0.000 1.214 132 L HN 0.877 nan 8.230 nan 0.000 0.426 133 E N 3.101 123.316 120.200 0.025 0.000 2.025 133 E HA 0.110 4.460 4.350 -0.000 0.000 0.198 133 E C -0.563 176.047 176.600 0.016 0.000 0.955 133 E CA 0.480 56.892 56.400 0.020 0.000 0.862 133 E CB 0.467 30.177 29.700 0.017 0.000 0.837 133 E HN 0.593 nan 8.360 nan 0.000 0.488 134 E N -1.477 118.730 120.200 0.013 0.000 2.372 134 E HA 0.323 4.673 4.350 -0.000 0.000 0.279 134 E C -0.491 176.114 176.600 0.008 0.000 0.946 134 E CA -0.097 56.309 56.400 0.010 0.000 0.769 134 E CB 1.810 31.516 29.700 0.009 0.000 1.230 134 E HN 0.627 nan 8.360 nan 0.000 0.442 135 G N 1.681 110.485 108.800 0.007 0.000 2.258 135 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.274 135 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.274 135 G C 0.481 175.383 174.900 0.004 0.000 1.021 135 G CA 0.351 45.454 45.100 0.005 0.000 0.798 135 G HN 0.612 nan 8.290 nan 0.000 0.507 136 G N -0.151 108.652 108.800 0.006 0.000 2.391 136 G HA2 0.547 4.507 3.960 -0.000 0.000 0.305 136 G HA3 0.547 4.507 3.960 -0.000 0.000 0.305 136 G C 0.180 175.081 174.900 0.001 0.000 1.072 136 G CA -0.697 44.405 45.100 0.004 0.000 1.016 136 G HN 0.501 nan 8.290 nan 0.000 0.418 137 R N 2.940 123.437 120.500 -0.005 0.000 2.275 137 R HA 0.323 4.663 4.340 -0.000 0.000 0.326 137 R C -1.134 175.156 176.300 -0.016 0.000 0.973 137 R CA -0.820 55.275 56.100 -0.008 0.000 0.854 137 R CB 1.648 31.943 30.300 -0.009 0.000 1.156 137 R HN 0.259 nan 8.270 nan 0.000 0.487 138 L N 3.714 124.928 121.223 -0.015 0.000 2.372 138 L HA 0.397 4.737 4.340 -0.000 0.000 0.273 138 L C -1.161 175.693 176.870 -0.027 0.000 0.989 138 L CA -0.460 54.366 54.840 -0.024 0.000 0.841 138 L CB 1.519 43.568 42.059 -0.017 0.000 1.225 138 L HN 0.566 nan 8.230 nan 0.000 0.414 139 N N 6.551 125.233 118.700 -0.030 0.000 2.491 139 N HA 0.586 5.326 4.740 -0.000 0.000 0.274 139 N C -0.952 174.549 175.510 -0.015 0.000 1.023 139 N CA -0.345 52.689 53.050 -0.026 0.000 0.902 139 N CB 1.298 39.782 38.487 -0.005 0.000 1.267 139 N HN 0.698 nan 8.380 nan 0.000 0.503 140 M N 0.952 120.521 119.600 -0.051 0.000 2.667 140 M HA 0.628 5.108 4.480 -0.000 0.000 0.286 140 M C -1.618 174.640 176.300 -0.069 0.000 1.270 140 M CA -0.526 54.763 55.300 -0.019 0.000 0.826 140 M CB 2.557 35.134 32.600 -0.039 0.000 1.743 140 M HN 0.180 nan 8.290 nan 0.000 0.460 141 E N 2.028 122.237 120.200 0.015 0.000 2.220 141 E HA 0.451 4.801 4.350 -0.000 0.000 0.256 141 E C -1.348 175.266 176.600 0.023 0.000 0.881 141 E CA -0.843 55.542 56.400 -0.025 0.000 0.766 141 E CB 2.804 32.497 29.700 -0.011 0.000 1.187 141 E HN 0.582 nan 8.360 nan 0.000 0.419 142 V N 2.960 122.887 119.914 0.021 0.000 2.347 142 V HA 0.480 4.600 4.120 -0.000 0.000 0.280 142 V C -0.138 176.032 176.094 0.127 0.000 1.021 142 V CA -0.657 61.712 62.300 0.115 0.000 0.847 142 V CB 1.228 33.192 31.823 0.236 0.000 0.990 142 V HN 0.589 nan 8.190 nan 0.000 0.444 143 R N 4.514 125.072 120.500 0.097 0.000 2.738 143 R HA 0.662 5.002 4.340 -0.000 0.000 0.268 143 R C -1.018 175.374 176.300 0.154 0.000 1.062 143 R CA 0.183 56.339 56.100 0.094 0.000 1.158 143 R CB 1.194 31.528 30.300 0.056 0.000 1.046 143 R HN 0.730 nan 8.270 nan 0.000 0.493 144 V N 2.880 122.901 119.914 0.179 0.000 2.777 144 V HA 0.368 4.488 4.120 -0.000 0.000 0.306 144 V C -1.296 175.004 176.094 0.344 0.000 1.112 144 V CA -0.827 61.645 62.300 0.286 0.000 0.917 144 V CB 2.218 34.268 31.823 0.378 0.000 1.018 144 V HN 0.877 nan 8.190 nan 0.000 0.426 145 D N 1.737 122.380 120.400 0.404 0.000 2.592 145 D HA 0.552 5.192 4.640 -0.000 0.000 0.263 145 D C -0.708 175.712 176.300 0.201 0.000 1.132 145 D CA -0.738 53.466 54.000 0.339 0.000 0.996 145 D CB 1.674 42.638 40.800 0.274 0.000 1.442 145 D HN 0.391 nan 8.370 nan 0.000 0.486 146 R N 0.653 121.175 120.500 0.037 0.000 2.310 146 R HA 0.715 5.055 4.340 -0.000 0.000 0.324 146 R C -0.568 175.389 176.300 -0.572 0.000 0.955 146 R CA -0.347 55.614 56.100 -0.232 0.000 0.830 146 R CB 0.709 31.022 30.300 0.021 0.000 1.154 146 R HN 0.630 nan 8.270 nan 0.000 0.458 147 G N 1.583 109.640 108.800 -1.239 0.000 2.911 147 G HA2 0.551 4.511 3.960 -0.000 0.000 0.299 147 G HA3 0.551 4.511 3.960 -0.000 0.000 0.299 147 G C -1.619 172.888 174.900 -0.656 0.000 1.283 147 G CA -0.340 44.063 45.100 -1.161 0.000 0.805 147 G HN 0.348 nan 8.290 nan 0.000 0.548 148 V N -0.124 119.741 119.914 -0.081 0.000 2.760 148 V HA 0.823 4.943 4.120 -0.000 0.000 0.309 148 V C 0.917 177.219 176.094 0.347 0.000 1.077 148 V CA 0.418 62.805 62.300 0.145 0.000 0.910 148 V CB 0.628 32.494 31.823 0.071 0.000 1.008 148 V HN 2.401 nan 8.190 nan 0.000 0.424 149 G N 2.680 111.656 108.800 0.294 0.000 2.562 149 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.250 149 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.250 149 G C -0.966 174.078 174.900 0.240 0.000 1.269 149 G CA 0.593 45.837 45.100 0.241 0.000 0.919 149 G HN 1.579 nan 8.290 nan 0.000 0.574 150 Y N -0.052 120.259 120.300 0.019 0.000 2.335 150 Y HA 0.609 5.159 4.550 -0.000 0.000 0.338 150 Y C -0.064 175.766 175.900 -0.116 0.000 0.977 150 Y CA -0.747 57.298 58.100 -0.092 0.000 1.114 150 Y CB 1.903 40.324 38.460 -0.067 0.000 1.182 150 Y HN 0.629 nan 8.280 nan 0.000 0.463 151 V N 8.664 128.146 119.914 -0.720 0.000 2.419 151 V HA 0.344 4.464 4.120 -0.000 0.000 0.287 151 V C -2.413 173.140 176.094 -0.900 0.000 1.017 151 V CA -2.122 59.812 62.300 -0.610 0.000 0.844 151 V CB 1.296 32.877 31.823 -0.403 0.000 1.011 151 V HN 0.737 nan 8.190 nan 0.000 0.429 152 P HA 0.060 nan 4.420 nan 0.000 0.265 152 P C 0.907 177.889 177.300 -0.530 0.000 1.187 152 P CA 0.250 63.018 63.100 -0.554 0.000 0.766 152 P CB 0.858 32.440 31.700 -0.196 0.000 0.820 153 A N 3.326 125.908 122.820 -0.397 0.000 2.084 153 A HA -0.237 4.083 4.320 -0.000 0.000 0.221 153 A C 1.680 179.247 177.584 -0.029 0.000 1.161 153 A CA 1.754 53.653 52.037 -0.230 0.000 0.653 153 A CB -0.869 18.123 19.000 -0.014 0.000 0.802 153 A HN 0.550 nan 8.150 nan 0.000 0.457 154 E N -0.200 119.964 120.200 -0.061 0.000 2.112 154 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 154 E C 2.007 178.615 176.600 0.014 0.000 0.979 154 E CA 0.939 57.345 56.400 0.010 0.000 0.814 154 E CB -0.142 29.563 29.700 0.009 0.000 0.762 154 E HN 0.346 nan 8.360 nan 0.000 0.460 155 K N 0.676 121.040 120.400 -0.060 0.000 2.057 155 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 155 K C 2.108 178.743 176.600 0.058 0.000 1.049 155 K CA 1.871 58.141 56.287 -0.029 0.000 0.931 155 K CB -0.275 32.173 32.500 -0.086 0.000 0.714 155 K HN 0.608 nan 8.250 nan 0.000 0.440 156 H N -2.494 116.560 119.070 -0.026 0.000 2.370 156 H HA 0.157 4.713 4.556 -0.000 0.000 0.304 156 H C 0.753 176.083 175.328 0.002 0.000 1.055 156 H CA 0.328 56.374 56.048 -0.004 0.000 1.373 156 H CB -0.319 29.443 29.762 0.001 0.000 1.423 156 H HN 0.167 nan 8.280 nan 0.000 0.533 157 G N 3.185 112.181 108.800 0.326 0.000 2.354 157 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.278 157 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.278 157 G C -0.260 174.588 174.900 -0.087 0.000 0.953 157 G CA 0.240 45.386 45.100 0.076 0.000 1.346 157 G HN 0.331 nan 8.290 nan 0.000 0.467 158 I N 0.607 121.001 120.570 -0.293 0.000 2.575 158 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 158 I C 0.855 176.907 176.117 -0.108 0.000 1.085 158 I CA 0.080 61.236 61.300 -0.240 0.000 1.403 158 I CB 1.242 39.026 38.000 -0.359 0.000 1.409 158 I HN 0.388 nan 8.210 nan 0.000 0.557 159 K N 4.612 124.971 120.400 -0.068 0.000 2.842 159 K HA 0.247 4.567 4.320 -0.000 0.000 0.176 159 K C -0.234 176.344 176.600 -0.037 0.000 1.080 159 K CA -0.409 55.856 56.287 -0.036 0.000 0.954 159 K CB 0.956 33.443 32.500 -0.023 0.000 1.203 159 K HN 0.322 nan 8.250 nan 0.000 0.611 160 D N 1.085 121.461 120.400 -0.040 0.000 2.107 160 D HA -0.037 4.603 4.640 -0.000 0.000 0.204 160 D C 0.233 176.486 176.300 -0.079 0.000 0.978 160 D CA 0.935 54.899 54.000 -0.059 0.000 0.852 160 D CB 0.273 41.035 40.800 -0.064 0.000 1.008 160 D HN 0.169 nan 8.370 nan 0.000 0.458 161 R N 0.212 120.670 120.500 -0.069 0.000 2.599 161 R HA 0.340 4.680 4.340 -0.000 0.000 0.295 161 R C 1.351 177.681 176.300 0.049 0.000 0.963 161 R CA -0.406 55.642 56.100 -0.087 0.000 0.883 161 R CB 1.884 31.968 30.300 -0.361 0.000 1.171 161 R HN 0.013 nan 8.270 nan 0.000 0.450 162 I N 0.586 121.185 120.570 0.048 0.000 2.399 162 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 162 I C 0.410 176.592 176.117 0.107 0.000 1.146 162 I CA 1.663 63.002 61.300 0.065 0.000 1.412 162 I CB -0.131 37.898 38.000 0.048 0.000 1.076 162 I HN 0.582 nan 8.210 nan 0.000 0.432 163 N N 1.494 120.316 118.700 0.203 0.000 2.322 163 N HA 0.326 5.065 4.740 -0.000 0.000 0.194 163 N C 0.637 176.201 175.510 0.089 0.000 1.126 163 N CA 0.062 53.195 53.050 0.138 0.000 0.845 163 N CB 0.265 38.825 38.487 0.121 0.000 0.976 163 N HN 0.471 nan 8.380 nan 0.000 0.475 164 A N 1.605 124.549 122.820 0.207 0.000 2.346 164 A HA 0.419 4.739 4.320 -0.000 0.000 0.252 164 A C 0.107 177.708 177.584 0.028 0.000 1.089 164 A CA -0.182 51.947 52.037 0.153 0.000 0.797 164 A CB 0.263 19.374 19.000 0.184 0.000 1.047 164 A HN 0.241 nan 8.150 nan 0.000 0.494 165 I N -1.081 119.484 120.570 -0.009 0.000 2.439 165 I HA 0.502 4.672 4.170 -0.000 0.000 0.285 165 I C -3.128 172.978 176.117 -0.019 0.000 1.021 165 I CA -2.738 58.538 61.300 -0.041 0.000 1.091 165 I CB 1.056 38.993 38.000 -0.105 0.000 1.242 165 I HN 0.181 nan 8.210 nan 0.000 0.439 166 P HA 0.322 nan 4.420 nan 0.000 0.272 166 P C -0.431 176.922 177.300 0.088 0.000 1.230 166 P CA -0.039 63.087 63.100 0.043 0.000 0.788 166 P CB 1.117 32.870 31.700 0.088 0.000 0.949 167 V N -1.376 118.624 119.914 0.144 0.000 3.074 167 V HA 0.487 4.607 4.120 -0.000 0.000 0.314 167 V C -0.313 175.778 176.094 -0.004 0.000 1.117 167 V CA -1.057 61.279 62.300 0.060 0.000 1.014 167 V CB 1.801 33.644 31.823 0.033 0.000 1.057 167 V HN 0.303 nan 8.190 nan 0.000 0.438 168 D N 1.670 122.001 120.400 -0.115 0.000 2.372 168 D HA 0.447 5.087 4.640 -0.000 0.000 0.243 168 D C 0.153 176.230 176.300 -0.372 0.000 1.121 168 D CA 0.349 54.160 54.000 -0.315 0.000 0.898 168 D CB 1.723 42.397 40.800 -0.211 0.000 1.202 168 D HN 0.992 nan 8.370 nan 0.000 0.428 169 A N 2.109 124.527 122.820 -0.669 0.000 2.294 169 A HA 0.350 4.670 4.320 -0.000 0.000 0.316 169 A C 0.003 177.179 177.584 -0.680 0.000 1.359 169 A CA -0.670 50.861 52.037 -0.845 0.000 0.956 169 A CB 0.302 18.497 19.000 -1.342 0.000 1.155 169 A HN 0.333 nan 8.150 nan 0.000 0.544 170 V N 4.586 124.293 119.914 -0.346 0.000 2.125 170 V HA 0.103 4.223 4.120 -0.000 0.000 0.263 170 V C 0.141 176.270 176.094 0.058 0.000 1.365 170 V CA 0.029 62.296 62.300 -0.055 0.000 1.276 170 V CB -1.056 30.784 31.823 0.030 0.000 1.350 170 V HN 0.832 nan 8.190 nan 0.000 0.487 171 F N 0.557 120.540 119.950 0.055 0.000 2.802 171 F HA 0.135 4.662 4.527 -0.000 0.000 0.300 171 F C 1.689 177.507 175.800 0.030 0.000 1.168 171 F CA 0.139 58.159 58.000 0.033 0.000 1.433 171 F CB -0.121 38.897 39.000 0.030 0.000 1.115 171 F HN 0.354 nan 8.300 nan 0.000 0.582 172 S N 1.365 117.189 115.700 0.207 0.000 2.474 172 S HA 0.191 4.661 4.470 -0.000 0.000 0.276 172 S C -1.469 173.190 174.600 0.100 0.000 1.227 172 S CA -1.318 56.962 58.200 0.132 0.000 1.050 172 S CB 0.928 64.189 63.200 0.101 0.000 0.939 172 S HN -0.110 nan 8.310 nan 0.000 0.490 173 P HA 0.034 nan 4.420 nan 0.000 0.225 173 P C -0.285 177.060 177.300 0.076 0.000 1.156 173 P CA 0.292 63.428 63.100 0.059 0.000 0.787 173 P CB 0.016 31.734 31.700 0.030 0.000 0.802 174 V N 2.113 122.076 119.914 0.083 0.000 2.455 174 V HA 0.098 4.218 4.120 -0.000 0.000 0.273 174 V C 1.693 177.847 176.094 0.101 0.000 1.045 174 V CA -0.040 62.324 62.300 0.107 0.000 0.976 174 V CB 0.855 32.736 31.823 0.098 0.000 0.993 174 V HN 0.058 nan 8.190 nan 0.000 0.475 175 R N 4.097 124.672 120.500 0.125 0.000 2.052 175 R HA 0.162 4.502 4.340 -0.000 0.000 0.224 175 R C 0.595 176.912 176.300 0.028 0.000 1.149 175 R CA 0.678 56.818 56.100 0.067 0.000 0.962 175 R CB 0.046 30.384 30.300 0.064 0.000 0.856 175 R HN 0.828 nan 8.270 nan 0.000 0.433 176 R N -0.540 120.007 120.500 0.078 0.000 2.680 176 R HA 0.566 4.906 4.340 -0.000 0.000 0.269 176 R C -1.260 175.191 176.300 0.252 0.000 1.026 176 R CA -0.721 55.387 56.100 0.013 0.000 0.889 176 R CB 1.635 31.750 30.300 -0.309 0.000 1.241 176 R HN -0.191 nan 8.270 nan 0.000 0.463 177 V N 0.465 120.502 119.914 0.204 0.000 2.919 177 V HA 0.967 5.087 4.120 -0.000 0.000 0.316 177 V C -0.603 175.708 176.094 0.361 0.000 1.077 177 V CA -0.371 62.122 62.300 0.322 0.000 0.977 177 V CB 1.810 33.740 31.823 0.179 0.000 1.039 177 V HN 1.050 nan 8.190 nan 0.000 0.441 178 A N 3.484 126.599 122.820 0.493 0.000 2.512 178 A HA 0.822 5.142 4.320 -0.000 0.000 0.294 178 A C -1.239 176.681 177.584 0.560 0.000 1.054 178 A CA -0.500 51.838 52.037 0.501 0.000 0.756 178 A CB 1.168 20.454 19.000 0.476 0.000 1.293 178 A HN 1.186 nan 8.150 nan 0.000 0.395 179 F N 0.734 120.779 119.950 0.157 0.000 2.578 179 F HA 0.853 5.380 4.527 -0.000 0.000 0.311 179 F C -0.430 175.433 175.800 0.104 0.000 1.094 179 F CA -0.973 57.107 58.000 0.134 0.000 0.923 179 F CB 1.872 40.943 39.000 0.118 0.000 1.230 179 F HN 0.419 nan 8.300 nan 0.000 0.450 180 Q N 3.028 122.876 119.800 0.081 0.000 2.353 180 Q HA 0.537 4.877 4.340 -0.000 0.000 0.268 180 Q C -1.105 174.904 176.000 0.016 0.000 1.045 180 Q CA -1.104 54.681 55.803 -0.030 0.000 0.811 180 Q CB 2.915 31.666 28.738 0.022 0.000 1.305 180 Q HN 0.710 nan 8.270 nan 0.000 0.447 181 V N 2.146 122.043 119.914 -0.029 0.000 2.276 181 V HA 0.192 4.312 4.120 -0.000 0.000 0.268 181 V C -0.024 176.073 176.094 0.006 0.000 1.032 181 V CA -0.623 61.689 62.300 0.019 0.000 0.810 181 V CB 0.510 32.348 31.823 0.026 0.000 1.060 181 V HN 0.730 nan 8.190 nan 0.000 0.446 182 E N 2.034 122.244 120.200 0.016 0.000 2.242 182 E HA 0.476 4.826 4.350 -0.000 0.000 0.275 182 E C -1.031 175.576 176.600 0.011 0.000 1.002 182 E CA -0.989 55.415 56.400 0.008 0.000 0.841 182 E CB 1.425 31.130 29.700 0.008 0.000 1.109 182 E HN 0.416 nan 8.360 nan 0.000 0.394 183 D N 1.378 121.780 120.400 0.004 0.000 2.423 183 D HA 0.069 4.709 4.640 -0.000 0.000 0.238 183 D C -0.331 175.973 176.300 0.007 0.000 1.142 183 D CA 0.587 54.589 54.000 0.003 0.000 0.884 183 D CB 1.444 42.242 40.800 -0.002 0.000 1.199 183 D HN 0.451 nan 8.370 nan 0.000 0.438 184 T N -0.202 114.357 114.554 0.008 0.000 2.912 184 T HA 0.546 4.896 4.350 -0.000 0.000 0.299 184 T C -1.119 173.585 174.700 0.007 0.000 1.052 184 T CA -1.111 60.995 62.100 0.010 0.000 0.996 184 T CB 1.025 69.903 68.868 0.016 0.000 1.070 184 T HN 0.426 nan 8.240 nan 0.000 0.465 185 R N 3.326 123.830 120.500 0.005 0.000 2.265 185 R HA 0.733 5.073 4.340 -0.000 0.000 0.328 185 R C -1.416 174.887 176.300 0.006 0.000 0.969 185 R CA -0.731 55.372 56.100 0.004 0.000 0.832 185 R CB 0.498 30.799 30.300 0.002 0.000 1.139 185 R HN 0.369 nan 8.270 nan 0.000 0.457 186 L N 4.594 125.821 121.223 0.007 0.000 2.324 186 L HA 0.478 4.818 4.340 -0.000 0.000 0.274 186 L C 1.195 178.069 176.870 0.007 0.000 1.012 186 L CA 0.552 55.397 54.840 0.009 0.000 0.859 186 L CB 1.547 43.614 42.059 0.014 0.000 1.224 186 L HN 1.020 nan 8.230 nan 0.000 0.429 187 G N 2.366 111.170 108.800 0.006 0.000 2.805 187 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.360 187 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.360 187 G C 0.979 175.881 174.900 0.003 0.000 1.164 187 G CA 1.302 46.405 45.100 0.005 0.000 0.954 187 G HN 0.557 nan 8.290 nan 0.000 0.597 188 Q N -0.301 119.502 119.800 0.004 0.000 1.891 188 Q HA 0.054 4.394 4.340 -0.000 0.000 0.214 188 Q C 1.692 177.692 176.000 0.001 0.000 0.995 188 Q CA 1.408 57.213 55.803 0.003 0.000 0.866 188 Q CB -0.087 28.653 28.738 0.004 0.000 0.931 188 Q HN 0.375 nan 8.270 nan 0.000 0.422 189 R N 0.658 121.158 120.500 0.000 0.000 2.404 189 R HA 0.132 4.472 4.340 -0.000 0.000 0.291 189 R C 0.954 177.252 176.300 -0.003 0.000 1.025 189 R CA 0.351 56.449 56.100 -0.003 0.000 0.991 189 R CB 1.099 31.396 30.300 -0.006 0.000 1.053 189 R HN 0.501 nan 8.270 nan 0.000 0.479 190 T N -1.822 112.729 114.554 -0.006 0.000 2.939 190 T HA -0.075 4.275 4.350 -0.000 0.000 0.254 190 T C 0.557 175.251 174.700 -0.009 0.000 1.041 190 T CA 0.086 62.182 62.100 -0.006 0.000 1.142 190 T CB -0.206 68.658 68.868 -0.006 0.000 0.874 190 T HN 0.634 nan 8.240 nan 0.000 0.452 191 D N 2.831 123.222 120.400 -0.015 0.000 2.402 191 D HA 0.145 4.785 4.640 -0.000 0.000 0.268 191 D C -0.286 175.999 176.300 -0.025 0.000 1.294 191 D CA 0.242 54.228 54.000 -0.024 0.000 0.945 191 D CB 0.078 40.858 40.800 -0.034 0.000 1.112 191 D HN 0.414 nan 8.370 nan 0.000 0.517 192 L N 1.677 122.889 121.223 -0.018 0.000 2.472 192 L HA 0.278 4.618 4.340 -0.000 0.000 0.260 192 L C -0.976 175.894 176.870 0.000 0.000 0.963 192 L CA -1.089 53.746 54.840 -0.008 0.000 0.829 192 L CB 2.314 44.376 42.059 0.006 0.000 1.348 192 L HN 0.147 nan 8.230 nan 0.000 0.408 193 D N 1.852 122.259 120.400 0.012 0.000 2.233 193 D HA 0.340 4.980 4.640 -0.000 0.000 0.240 193 D C -0.467 175.871 176.300 0.064 0.000 1.074 193 D CA -0.260 53.762 54.000 0.036 0.000 0.838 193 D CB 1.638 42.466 40.800 0.048 0.000 1.124 193 D HN 0.264 nan 8.370 nan 0.000 0.475 194 K N 3.047 123.483 120.400 0.061 0.000 2.449 194 K HA 0.435 4.755 4.320 -0.000 0.000 0.257 194 K C -1.474 175.181 176.600 0.091 0.000 0.989 194 K CA -0.847 55.481 56.287 0.069 0.000 0.916 194 K CB 0.685 33.212 32.500 0.046 0.000 1.136 194 K HN 0.269 nan 8.250 nan 0.000 0.439 195 L N 4.189 125.485 121.223 0.121 0.000 2.272 195 L HA 0.453 4.793 4.340 -0.000 0.000 0.289 195 L C -0.932 176.030 176.870 0.154 0.000 1.032 195 L CA 0.361 55.297 54.840 0.160 0.000 0.810 195 L CB 1.618 43.794 42.059 0.195 0.000 1.205 195 L HN 0.793 nan 8.230 nan 0.000 0.422 196 T N 6.326 120.978 114.554 0.164 0.000 2.881 196 T HA 0.594 4.944 4.350 -0.000 0.000 0.291 196 T C -0.921 173.913 174.700 0.223 0.000 0.990 196 T CA -0.685 61.505 62.100 0.150 0.000 0.976 196 T CB 0.556 69.472 68.868 0.080 0.000 0.970 196 T HN 0.756 nan 8.240 nan 0.000 0.438 197 L N 2.964 124.343 121.223 0.260 0.000 2.333 197 L HA 0.857 5.197 4.340 -0.000 0.000 0.280 197 L C -0.624 176.435 176.870 0.315 0.000 1.004 197 L CA -1.209 53.823 54.840 0.320 0.000 0.820 197 L CB 1.491 43.714 42.059 0.273 0.000 1.247 197 L HN 0.545 nan 8.230 nan 0.000 0.416 198 R N 5.061 125.736 120.500 0.291 0.000 2.265 198 R HA 0.726 5.066 4.340 -0.000 0.000 0.319 198 R C -0.911 175.504 176.300 0.192 0.000 1.006 198 R CA -0.302 55.880 56.100 0.135 0.000 0.880 198 R CB 1.469 31.794 30.300 0.043 0.000 1.077 198 R HN 0.648 nan 8.270 nan 0.000 0.454 199 I N 1.867 122.514 120.570 0.128 0.000 2.474 199 I HA 0.431 4.601 4.170 -0.000 0.000 0.294 199 I C -0.297 175.916 176.117 0.161 0.000 1.005 199 I CA -0.720 60.765 61.300 0.308 0.000 1.113 199 I CB 1.638 39.849 38.000 0.352 0.000 1.289 199 I HN 0.357 nan 8.210 nan 0.000 0.436 200 W N 3.708 125.079 121.300 0.118 0.000 2.627 200 W HA 0.582 5.242 4.660 0.000 0.000 0.339 200 W C -0.553 176.006 176.519 0.067 0.000 1.058 200 W CA -0.589 56.791 57.345 0.059 0.000 1.223 200 W CB 2.526 31.956 29.460 -0.048 0.000 1.389 200 W HN 0.379 nan 8.180 nan 0.000 0.541 201 T N -2.024 112.690 114.554 0.266 0.000 2.933 201 T HA 0.090 4.440 4.350 -0.000 0.000 0.305 201 T C 0.305 175.079 174.700 0.125 0.000 1.092 201 T CA -0.717 61.484 62.100 0.168 0.000 1.008 201 T CB 1.882 70.829 68.868 0.132 0.000 1.102 201 T HN 0.380 nan 8.240 nan 0.000 0.469 202 D N 0.719 121.173 120.400 0.090 0.000 2.351 202 D HA 0.148 4.788 4.640 -0.000 0.000 0.216 202 D C 1.720 178.048 176.300 0.046 0.000 0.968 202 D CA 1.397 55.434 54.000 0.062 0.000 0.899 202 D CB -0.491 40.336 40.800 0.046 0.000 0.907 202 D HN 1.253 nan 8.370 nan 0.000 0.514 203 G N -0.700 108.127 108.800 0.045 0.000 2.391 203 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.204 203 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.204 203 G C 1.173 176.077 174.900 0.008 0.000 1.012 203 G CA 0.661 45.779 45.100 0.030 0.000 0.651 203 G HN 0.410 nan 8.290 nan 0.000 0.494 204 S N -0.014 115.679 115.700 -0.010 0.000 2.377 204 S HA 0.029 4.499 4.470 -0.000 0.000 0.224 204 S C 1.646 176.225 174.600 -0.036 0.000 1.042 204 S CA 3.325 61.494 58.200 -0.052 0.000 1.086 204 S CB -0.593 62.561 63.200 -0.077 0.000 0.995 204 S HN 1.911 nan 8.310 nan 0.000 0.428 205 V N -0.812 119.096 119.914 -0.010 0.000 3.284 205 V HA 0.839 4.959 4.120 -0.000 0.000 0.309 205 V C 0.106 176.221 176.094 0.034 0.000 1.190 205 V CA -0.169 62.134 62.300 0.004 0.000 1.038 205 V CB 1.096 32.919 31.823 0.001 0.000 1.198 205 V HN 0.537 nan 8.190 nan 0.000 0.465 206 T N -2.614 111.968 114.554 0.046 0.000 2.940 206 T HA 0.626 4.976 4.350 -0.000 0.000 0.288 206 T C -2.008 172.761 174.700 0.115 0.000 1.033 206 T CA -1.810 60.335 62.100 0.075 0.000 1.033 206 T CB 1.582 70.492 68.868 0.071 0.000 1.079 206 T HN 0.524 nan 8.240 nan 0.000 0.496 207 P HA -0.092 nan 4.420 nan 0.000 0.214 207 P C 1.750 179.228 177.300 0.297 0.000 1.163 207 P CA 0.482 63.758 63.100 0.295 0.000 0.889 207 P CB -0.047 31.868 31.700 0.359 0.000 0.790 208 L N 0.213 121.672 121.223 0.393 0.000 1.971 208 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 208 L C 2.293 179.175 176.870 0.021 0.000 1.072 208 L CA 2.009 56.967 54.840 0.197 0.000 0.758 208 L CB -1.450 40.768 42.059 0.266 0.000 0.889 208 L HN -0.038 nan 8.230 nan 0.000 0.433 209 E N -0.793 119.437 120.200 0.049 0.000 2.065 209 E HA -0.332 4.018 4.350 -0.000 0.000 0.201 209 E C 2.062 178.649 176.600 -0.022 0.000 1.016 209 E CA 1.546 57.952 56.400 0.009 0.000 0.818 209 E CB -0.284 29.427 29.700 0.019 0.000 0.749 209 E HN 0.652 nan 8.360 nan 0.000 0.453 210 A N 1.271 124.088 122.820 -0.005 0.000 1.859 210 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 210 A C 2.175 179.717 177.584 -0.071 0.000 1.198 210 A CA 1.826 53.852 52.037 -0.018 0.000 0.629 210 A CB -0.981 18.034 19.000 0.024 0.000 0.830 210 A HN 0.397 nan 8.150 nan 0.000 0.446 211 L N 0.682 121.825 121.223 -0.133 0.000 2.013 211 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 211 L C 1.738 178.499 176.870 -0.182 0.000 1.073 211 L CA 2.750 57.454 54.840 -0.226 0.000 0.753 211 L CB -1.489 40.266 42.059 -0.506 0.000 0.890 211 L HN 0.496 nan 8.230 nan 0.000 0.432 212 N N -0.798 117.811 118.700 -0.152 0.000 2.084 212 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 212 N C 1.759 177.203 175.510 -0.110 0.000 1.030 212 N CA 1.700 54.671 53.050 -0.132 0.000 0.849 212 N CB -0.220 38.208 38.487 -0.098 0.000 1.012 212 N HN 0.553 nan 8.380 nan 0.000 0.423 213 Q N 0.402 120.150 119.800 -0.086 0.000 2.061 213 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 213 Q C 2.230 178.175 176.000 -0.091 0.000 0.984 213 Q CA 1.517 57.276 55.803 -0.074 0.000 0.846 213 Q CB -0.256 28.450 28.738 -0.053 0.000 0.902 213 Q HN 0.434 nan 8.270 nan 0.000 0.421 214 A N 1.128 123.889 122.820 -0.100 0.000 1.849 214 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 214 A C 2.447 179.949 177.584 -0.137 0.000 1.202 214 A CA 2.328 54.296 52.037 -0.115 0.000 0.629 214 A CB -1.449 17.482 19.000 -0.115 0.000 0.834 214 A HN 0.378 nan 8.150 nan 0.000 0.447 215 V N -2.409 117.419 119.914 -0.143 0.000 2.380 215 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 215 V C 2.149 178.154 176.094 -0.148 0.000 1.063 215 V CA 2.676 64.885 62.300 -0.151 0.000 1.055 215 V CB -0.889 30.836 31.823 -0.164 0.000 0.657 215 V HN 0.490 nan 8.190 nan 0.000 0.455 216 E N 0.803 120.923 120.200 -0.133 0.000 2.051 216 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 216 E C 2.144 178.669 176.600 -0.126 0.000 0.991 216 E CA 2.084 58.411 56.400 -0.121 0.000 0.799 216 E CB -0.384 29.259 29.700 -0.096 0.000 0.748 216 E HN 0.769 nan 8.360 nan 0.000 0.449 217 I N 0.838 121.328 120.570 -0.133 0.000 2.248 217 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 217 I C 2.500 178.450 176.117 -0.280 0.000 1.107 217 I CA 0.653 61.847 61.300 -0.176 0.000 1.373 217 I CB -0.328 37.545 38.000 -0.211 0.000 1.055 217 I HN 0.124 nan 8.210 nan 0.000 0.418 218 L N 1.071 122.150 121.223 -0.240 0.000 2.005 218 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 218 L C 2.671 179.433 176.870 -0.179 0.000 1.072 218 L CA 1.758 56.467 54.840 -0.218 0.000 0.744 218 L CB -0.751 41.202 42.059 -0.178 0.000 0.895 218 L HN 0.105 nan 8.230 nan 0.000 0.433 219 R N -0.224 120.171 120.500 -0.176 0.000 2.080 219 R HA -0.232 4.108 4.340 -0.000 0.000 0.236 219 R C 2.090 178.251 176.300 -0.232 0.000 1.137 219 R CA 2.182 58.169 56.100 -0.188 0.000 0.943 219 R CB -0.348 29.855 30.300 -0.161 0.000 0.846 219 R HN 0.539 nan 8.270 nan 0.000 0.431 220 E N -0.887 119.186 120.200 -0.213 0.000 2.130 220 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 220 E C 1.982 178.164 176.600 -0.696 0.000 0.998 220 E CA 1.745 57.940 56.400 -0.342 0.000 0.806 220 E CB -0.214 29.375 29.700 -0.186 0.000 0.738 220 E HN 0.541 nan 8.360 nan 0.000 0.459 221 H N -0.218 118.490 119.070 -0.603 0.000 2.428 221 H HA 0.033 4.589 4.556 -0.000 0.000 0.296 221 H C 1.724 176.740 175.328 -0.520 0.000 1.062 221 H CA 0.651 56.380 56.048 -0.531 0.000 1.350 221 H CB 0.042 29.718 29.762 -0.143 0.000 1.403 221 H HN 0.051 nan 8.280 nan 0.000 0.533 222 L N 0.477 121.449 121.223 -0.419 0.000 2.362 222 L HA -0.086 4.254 4.340 -0.000 0.000 0.219 222 L C 1.472 178.008 176.870 -0.558 0.000 1.134 222 L CA 1.474 55.934 54.840 -0.634 0.000 0.807 222 L CB -0.950 40.860 42.059 -0.416 0.000 0.927 222 L HN 0.382 nan 8.230 nan 0.000 0.447 223 T N -2.620 111.687 114.554 -0.412 0.000 3.043 223 T HA -0.097 4.253 4.350 -0.000 0.000 0.263 223 T C 1.519 176.195 174.700 -0.040 0.000 1.094 223 T CA 0.188 62.150 62.100 -0.230 0.000 1.127 223 T CB -0.257 68.475 68.868 -0.227 0.000 0.905 223 T HN 0.098 nan 8.240 nan 0.000 0.490 224 Y N 0.582 120.840 120.300 -0.070 0.000 2.716 224 Y HA 0.139 4.689 4.550 0.000 0.000 0.302 224 Y C 0.866 176.951 175.900 0.308 0.000 1.160 224 Y CA -1.088 57.050 58.100 0.064 0.000 1.362 224 Y CB -0.995 37.479 38.460 0.023 0.000 0.988 224 Y HN 0.218 nan 8.280 nan 0.000 0.546 225 F N -1.662 118.357 119.950 0.115 0.000 2.660 225 F HA 0.162 4.689 4.527 -0.000 0.000 0.297 225 F C 2.022 177.847 175.800 0.043 0.000 1.132 225 F CA -0.560 57.478 58.000 0.064 0.000 1.372 225 F CB -0.763 38.262 39.000 0.042 0.000 1.003 225 F HN -0.013 nan 8.300 nan 0.000 0.524 226 S N 1.390 117.227 115.700 0.227 0.000 2.325 226 S HA -0.081 4.389 4.470 -0.000 0.000 0.213 226 S C 0.833 175.487 174.600 0.090 0.000 1.031 226 S CA 0.524 58.801 58.200 0.129 0.000 0.984 226 S CB -0.649 62.611 63.200 0.100 0.000 0.939 226 S HN 0.540 nan 8.310 nan 0.000 0.438 227 N N 2.725 121.469 118.700 0.075 0.000 2.439 227 N HA 0.359 5.099 4.740 -0.000 0.000 0.243 227 N C -2.744 172.783 175.510 0.028 0.000 1.088 227 N CA -1.185 51.891 53.050 0.043 0.000 0.940 227 N CB 0.546 39.052 38.487 0.032 0.000 1.180 227 N HN 0.246 nan 8.380 nan 0.000 0.505 228 P HA 0.054 nan 4.420 nan 0.000 0.271 228 P C -0.305 176.994 177.300 -0.003 0.000 1.238 228 P CA -0.084 63.018 63.100 0.003 0.000 0.794 228 P CB 0.612 32.313 31.700 0.002 0.000 0.959 229 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 229 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481