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 2wjj_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKSYEIALI GNPNVGKSTI FNALTGENVY IGNWPGVTVE KKEGEFEYNG DATA SEQUENCE EKFKVVDLPG VYSLTANSID EIIARDYIIN EKPDLVVNIV DATALERNLY DATA SEQUENCE LTLQLXEXGA NLLLALNKXD LAKSLGIEID VDKLEKILGV KVVPLSAAKK DATA SEQUENCE XGIEELKKAI SIAVKDKK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.552 177.584 -0.054 0.000 1.274 0 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 0 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 3 S N 1.450 116.831 115.700 -0.532 0.000 2.607 3 S HA 0.765 5.235 4.470 -0.000 0.000 0.303 3 S C -1.709 172.413 174.600 -0.795 0.000 1.086 3 S CA -0.458 57.422 58.200 -0.533 0.000 0.995 3 S CB 0.670 63.696 63.200 -0.291 0.000 1.084 3 S HN 0.411 nan 8.310 nan 0.000 0.507 4 Y N 0.229 120.327 120.300 -0.336 0.000 2.615 4 Y HA 0.474 5.024 4.550 -0.000 0.000 0.341 4 Y C -0.025 175.831 175.900 -0.074 0.000 1.089 4 Y CA -0.865 57.119 58.100 -0.194 0.000 1.049 4 Y CB 1.370 39.701 38.460 -0.214 0.000 1.296 4 Y HN 0.454 nan 8.280 nan 0.000 0.470 5 E N 2.891 123.215 120.200 0.207 0.000 2.191 5 E HA 0.512 4.862 4.350 -0.000 0.000 0.263 5 E C -1.372 175.369 176.600 0.236 0.000 0.881 5 E CA -0.597 55.919 56.400 0.194 0.000 0.757 5 E CB 2.129 31.930 29.700 0.168 0.000 1.147 5 E HN 0.642 nan 8.360 nan 0.000 0.414 6 I N -0.532 120.186 120.570 0.246 0.000 2.689 6 I HA 0.829 4.999 4.170 -0.000 0.000 0.299 6 I C -0.892 175.361 176.117 0.226 0.000 1.059 6 I CA -0.898 60.542 61.300 0.234 0.000 1.055 6 I CB 2.139 40.279 38.000 0.232 0.000 1.243 6 I HN 0.392 nan 8.210 nan 0.000 0.425 7 A N 5.835 128.778 122.820 0.204 0.000 2.337 7 A HA 0.815 5.135 4.320 -0.000 0.000 0.329 7 A C -1.129 176.525 177.584 0.117 0.000 1.146 7 A CA -0.579 51.547 52.037 0.148 0.000 0.800 7 A CB 1.342 20.441 19.000 0.165 0.000 1.220 7 A HN 0.619 nan 8.150 nan 0.000 0.472 8 L N 2.219 123.499 121.223 0.095 0.000 2.282 8 L HA 0.654 4.993 4.340 -0.000 0.000 0.288 8 L C -0.242 176.650 176.870 0.036 0.000 1.033 8 L CA -0.080 54.808 54.840 0.081 0.000 0.807 8 L CB 0.927 43.057 42.059 0.118 0.000 1.209 8 L HN 0.691 nan 8.230 nan 0.000 0.423 9 I N 1.621 122.208 120.570 0.028 0.000 2.802 9 I HA 0.847 5.017 4.170 -0.000 0.000 0.298 9 I C -0.336 175.777 176.117 -0.007 0.000 1.176 9 I CA -0.065 61.236 61.300 0.003 0.000 1.025 9 I CB 2.248 40.254 38.000 0.009 0.000 1.243 9 I HN 0.621 nan 8.210 nan 0.000 0.424 10 G N 4.167 112.946 108.800 -0.036 0.000 2.428 10 G HA2 0.201 4.161 3.960 -0.000 0.000 0.304 10 G HA3 0.201 4.161 3.960 -0.000 0.000 0.304 10 G C -1.756 173.073 174.900 -0.118 0.000 1.303 10 G CA -0.855 44.215 45.100 -0.050 0.000 0.825 10 G HN 0.527 nan 8.290 nan 0.000 0.484 11 N N 0.937 119.545 118.700 -0.154 0.000 2.340 11 N HA 0.366 5.106 4.740 -0.000 0.000 0.236 11 N C -2.425 172.913 175.510 -0.287 0.000 1.296 11 N CA -0.744 52.101 53.050 -0.343 0.000 0.896 11 N CB 0.080 38.394 38.487 -0.287 0.000 1.127 11 N HN 0.160 nan 8.380 nan 0.000 0.442 12 P HA 0.082 nan 4.420 nan 0.000 0.269 12 P C 0.104 177.342 177.300 -0.102 0.000 1.209 12 P CA 0.347 63.327 63.100 -0.199 0.000 0.776 12 P CB 0.251 31.843 31.700 -0.179 0.000 0.876 13 N N 0.598 119.265 118.700 -0.054 0.000 2.829 13 N HA -0.146 4.594 4.740 -0.000 0.000 0.250 13 N C 0.283 175.784 175.510 -0.016 0.000 1.090 13 N CA 1.005 54.043 53.050 -0.021 0.000 0.781 13 N CB -1.477 37.011 38.487 0.001 0.000 1.124 13 N HN 0.171 nan 8.380 nan 0.000 0.559 14 V N -3.843 116.055 119.914 -0.026 0.000 3.647 14 V HA 0.631 4.751 4.120 -0.000 0.000 0.279 14 V C 1.619 177.708 176.094 -0.008 0.000 1.314 14 V CA 0.934 63.225 62.300 -0.015 0.000 1.125 14 V CB 0.324 32.134 31.823 -0.022 0.000 0.907 14 V HN 0.729 nan 8.190 nan 0.000 0.434 15 G N 0.944 109.741 108.800 -0.006 0.000 2.131 15 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.201 15 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.201 15 G C 0.648 175.556 174.900 0.013 0.000 1.000 15 G CA 0.452 45.554 45.100 0.002 0.000 0.680 15 G HN 0.554 nan 8.290 nan 0.000 0.514 16 K N 0.406 120.812 120.400 0.009 0.000 2.057 16 K HA 0.059 4.379 4.320 -0.000 0.000 0.206 16 K C 2.674 179.313 176.600 0.065 0.000 1.050 16 K CA 1.906 58.209 56.287 0.027 0.000 0.935 16 K CB -0.264 32.235 32.500 -0.001 0.000 0.715 16 K HN 0.304 nan 8.250 nan 0.000 0.439 17 S N -0.528 115.195 115.700 0.038 0.000 2.383 17 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 17 S C 1.699 176.368 174.600 0.116 0.000 1.026 17 S CA 1.823 60.063 58.200 0.066 0.000 0.981 17 S CB -0.332 62.878 63.200 0.017 0.000 0.818 17 S HN 0.439 nan 8.310 nan 0.000 0.472 18 T N 2.045 116.637 114.554 0.063 0.000 2.746 18 T HA 0.045 4.395 4.350 -0.000 0.000 0.267 18 T C 1.675 176.398 174.700 0.039 0.000 1.039 18 T CA 1.404 63.531 62.100 0.044 0.000 1.142 18 T CB -0.285 68.593 68.868 0.017 0.000 0.866 18 T HN 0.374 nan 8.240 nan 0.000 0.444 19 I N 0.211 120.808 120.570 0.044 0.000 2.353 19 I HA -0.062 4.108 4.170 -0.000 0.000 0.248 19 I C 2.039 178.178 176.117 0.037 0.000 1.119 19 I CA 0.998 62.307 61.300 0.015 0.000 1.417 19 I CB -0.293 37.713 38.000 0.010 0.000 1.078 19 I HN 0.164 nan 8.210 nan 0.000 0.421 20 F N 2.192 122.125 119.950 -0.027 0.000 2.102 20 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 20 F C 2.347 178.138 175.800 -0.014 0.000 1.105 20 F CA 1.775 59.770 58.000 -0.008 0.000 1.239 20 F CB -0.349 38.656 39.000 0.008 0.000 0.991 20 F HN 0.077 nan 8.300 nan 0.000 0.474 21 N N 0.951 119.719 118.700 0.112 0.000 2.120 21 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 21 N C 2.005 177.447 175.510 -0.114 0.000 1.024 21 N CA 1.467 54.511 53.050 -0.010 0.000 0.852 21 N CB -0.903 37.629 38.487 0.075 0.000 1.003 21 N HN 0.446 nan 8.380 nan 0.000 0.424 22 A N 0.937 123.699 122.820 -0.098 0.000 1.972 22 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 22 A C 2.328 179.780 177.584 -0.219 0.000 1.169 22 A CA 0.867 52.825 52.037 -0.131 0.000 0.635 22 A CB -0.537 18.397 19.000 -0.111 0.000 0.810 22 A HN 0.212 nan 8.150 nan 0.000 0.446 23 L N -0.789 120.259 121.223 -0.291 0.000 2.270 23 L HA -0.051 4.288 4.340 -0.000 0.000 0.210 23 L C 2.637 179.300 176.870 -0.344 0.000 1.104 23 L CA 1.634 56.203 54.840 -0.453 0.000 0.804 23 L CB -0.108 41.672 42.059 -0.465 0.000 0.937 23 L HN 0.665 nan 8.230 nan 0.000 0.450 24 T N -5.287 109.079 114.554 -0.313 0.000 2.964 24 T HA 0.337 4.687 4.350 -0.000 0.000 0.249 24 T C 1.395 176.004 174.700 -0.151 0.000 1.000 24 T CA 0.472 62.437 62.100 -0.226 0.000 0.992 24 T CB 0.630 69.202 68.868 -0.494 0.000 1.087 24 T HN 0.352 nan 8.240 nan 0.000 0.489 25 G N 2.252 110.959 108.800 -0.155 0.000 2.634 25 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.318 25 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.318 25 G C 0.677 175.535 174.900 -0.069 0.000 1.207 25 G CA 0.682 45.730 45.100 -0.087 0.000 0.987 25 G HN 0.523 nan 8.290 nan 0.000 0.547 26 E N 1.514 121.682 120.200 -0.053 0.000 2.371 26 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 26 E C 0.835 177.383 176.600 -0.087 0.000 1.012 26 E CA 0.190 56.557 56.400 -0.056 0.000 0.860 26 E CB -0.107 29.568 29.700 -0.043 0.000 0.811 26 E HN 0.510 nan 8.360 nan 0.000 0.502 27 N N 1.247 119.897 118.700 -0.083 0.000 2.739 27 N HA 0.117 4.857 4.740 -0.000 0.000 0.266 27 N C -1.233 174.198 175.510 -0.132 0.000 1.168 27 N CA -0.202 52.782 53.050 -0.108 0.000 1.055 27 N CB 1.104 39.572 38.487 -0.032 0.000 1.393 27 N HN -0.136 nan 8.380 nan 0.000 0.514 28 V N 3.051 122.825 119.914 -0.234 0.000 2.752 28 V HA 0.336 4.456 4.120 -0.000 0.000 0.302 28 V C -1.767 174.169 176.094 -0.264 0.000 1.133 28 V CA -0.657 61.584 62.300 -0.099 0.000 0.919 28 V CB 1.220 33.099 31.823 0.092 0.000 1.026 28 V HN 0.339 nan 8.190 nan 0.000 0.429 29 Y N 6.203 126.561 120.300 0.096 0.000 2.341 29 Y HA 0.712 5.262 4.550 0.000 0.000 0.337 29 Y C 0.363 176.269 175.900 0.009 0.000 1.014 29 Y CA -0.841 57.281 58.100 0.036 0.000 1.111 29 Y CB 1.837 40.302 38.460 0.008 0.000 1.194 29 Y HN 0.446 nan 8.280 nan 0.000 0.462 30 I N 2.852 123.493 120.570 0.119 0.000 2.418 30 I HA 0.702 4.872 4.170 -0.000 0.000 0.287 30 I C 0.286 176.403 176.117 0.001 0.000 1.008 30 I CA -0.267 61.047 61.300 0.025 0.000 1.104 30 I CB 1.674 39.680 38.000 0.009 0.000 1.264 30 I HN 0.849 nan 8.210 nan 0.000 0.438 31 G N 5.105 113.868 108.800 -0.061 0.000 2.933 31 G HA2 0.554 4.514 3.960 -0.000 0.000 0.203 31 G HA3 0.554 4.514 3.960 -0.000 0.000 0.203 31 G C -1.540 173.292 174.900 -0.113 0.000 1.170 31 G CA -0.378 44.678 45.100 -0.074 0.000 0.880 31 G HN 0.654 nan 8.290 nan 0.000 0.573 32 N N -2.000 116.620 118.700 -0.134 0.000 2.853 32 N HA 0.466 5.206 4.740 -0.000 0.000 0.258 32 N C -1.646 173.756 175.510 -0.179 0.000 1.444 32 N CA -0.912 52.057 53.050 -0.135 0.000 0.837 32 N CB 0.840 39.336 38.487 0.014 0.000 1.489 32 N HN 0.580 nan 8.380 nan 0.000 0.529 33 W N -0.155 121.140 121.300 -0.008 0.000 2.170 33 W HA 0.369 5.029 4.660 -0.001 0.000 0.336 33 W C -1.986 174.536 176.519 0.006 0.000 1.283 33 W CA -1.074 56.272 57.345 0.002 0.000 1.224 33 W CB 0.057 29.517 29.460 -0.000 0.000 1.132 33 W HN 0.330 nan 8.180 nan 0.000 0.571 34 P HA 0.014 nan 4.420 nan 0.000 0.261 34 P C 0.764 178.137 177.300 0.122 0.000 1.173 34 P CA 1.576 64.759 63.100 0.139 0.000 0.760 34 P CB 0.220 31.999 31.700 0.132 0.000 0.783 35 G N 1.462 110.310 108.800 0.081 0.000 2.166 35 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.260 35 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.260 35 G C 0.108 175.047 174.900 0.065 0.000 0.986 35 G CA 0.380 45.517 45.100 0.062 0.000 0.683 35 G HN 0.723 nan 8.290 nan 0.000 0.527 36 V N -4.154 115.813 119.914 0.089 0.000 3.160 36 V HA 0.915 5.035 4.120 -0.000 0.000 0.310 36 V C 0.804 176.949 176.094 0.085 0.000 1.181 36 V CA 0.255 62.604 62.300 0.082 0.000 1.047 36 V CB 1.658 33.536 31.823 0.092 0.000 1.068 36 V HN 0.916 nan 8.190 nan 0.000 0.441 37 T N -1.482 113.112 114.554 0.067 0.000 3.273 37 T HA 0.322 4.672 4.350 -0.000 0.000 0.254 37 T C 0.176 174.920 174.700 0.075 0.000 1.002 37 T CA -0.123 62.012 62.100 0.059 0.000 0.913 37 T CB -0.552 68.339 68.868 0.038 0.000 1.056 37 T HN 0.715 nan 8.240 nan 0.000 0.576 38 V N 2.234 122.221 119.914 0.122 0.000 2.455 38 V HA 0.244 4.364 4.120 -0.000 0.000 0.273 38 V C 0.675 176.901 176.094 0.220 0.000 1.045 38 V CA -1.006 61.392 62.300 0.164 0.000 0.976 38 V CB 0.757 32.690 31.823 0.182 0.000 0.993 38 V HN 0.598 nan 8.190 nan 0.000 0.475 39 E N 4.857 125.131 120.200 0.123 0.000 2.414 39 E HA 0.101 4.451 4.350 -0.000 0.000 0.263 39 E C -0.208 176.405 176.600 0.022 0.000 1.000 39 E CA -0.238 56.188 56.400 0.042 0.000 0.914 39 E CB 0.580 30.279 29.700 -0.001 0.000 0.948 39 E HN 0.605 nan 8.360 nan 0.000 0.444 40 K N 4.604 124.890 120.400 -0.189 0.000 2.425 40 K HA 0.231 4.551 4.320 -0.000 0.000 0.259 40 K C -1.131 175.286 176.600 -0.304 0.000 0.978 40 K CA -0.602 55.428 56.287 -0.428 0.000 0.883 40 K CB 0.892 32.738 32.500 -1.091 0.000 1.110 40 K HN 0.316 nan 8.250 nan 0.000 0.436 41 K N 3.019 123.243 120.400 -0.293 0.000 2.213 41 K HA 0.229 4.549 4.320 -0.000 0.000 0.270 41 K C -1.011 175.465 176.600 -0.206 0.000 1.002 41 K CA -0.353 55.736 56.287 -0.329 0.000 0.868 41 K CB 1.397 33.466 32.500 -0.718 0.000 1.093 41 K HN 0.517 nan 8.250 nan 0.000 0.454 42 E N 0.938 121.191 120.200 0.088 0.000 2.293 42 E HA 0.620 4.970 4.350 -0.000 0.000 0.270 42 E C -0.479 176.417 176.600 0.492 0.000 0.879 42 E CA -1.069 55.501 56.400 0.284 0.000 0.756 42 E CB 2.230 32.021 29.700 0.152 0.000 1.208 42 E HN 0.672 nan 8.360 nan 0.000 0.428 43 G N 1.119 110.183 108.800 0.441 0.000 2.706 43 G HA2 0.608 4.568 3.960 -0.000 0.000 0.307 43 G HA3 0.608 4.568 3.960 -0.000 0.000 0.307 43 G C -1.584 173.409 174.900 0.154 0.000 1.307 43 G CA -0.687 44.547 45.100 0.223 0.000 0.790 43 G HN 0.585 nan 8.290 nan 0.000 0.503 44 E N -1.673 118.582 120.200 0.093 0.000 2.407 44 E HA 0.646 4.996 4.350 -0.000 0.000 0.279 44 E C -1.736 174.970 176.600 0.175 0.000 1.012 44 E CA -1.065 55.399 56.400 0.106 0.000 0.800 44 E CB 2.174 31.917 29.700 0.072 0.000 1.276 44 E HN 0.913 nan 8.360 nan 0.000 0.452 45 F N -1.019 118.995 119.950 0.107 0.000 2.613 45 F HA 0.666 5.193 4.527 0.000 0.000 0.314 45 F C -0.788 175.159 175.800 0.245 0.000 1.075 45 F CA -1.121 56.947 58.000 0.113 0.000 0.945 45 F CB 1.906 40.933 39.000 0.045 0.000 1.310 45 F HN 0.499 nan 8.300 nan 0.000 0.467 46 E N 1.408 121.825 120.200 0.361 0.000 2.191 46 E HA 0.365 4.715 4.350 -0.000 0.000 0.278 46 E C -2.228 174.692 176.600 0.534 0.000 0.972 46 E CA -0.891 55.700 56.400 0.318 0.000 0.804 46 E CB 1.888 31.698 29.700 0.184 0.000 1.110 46 E HN 0.782 nan 8.360 nan 0.000 0.394 47 Y N 5.391 125.940 120.300 0.415 0.000 2.362 47 Y HA 0.185 4.735 4.550 -0.000 0.000 0.326 47 Y C -0.094 175.987 175.900 0.302 0.000 1.083 47 Y CA -0.437 57.878 58.100 0.358 0.000 1.073 47 Y CB 0.815 39.490 38.460 0.358 0.000 1.211 47 Y HN 0.862 nan 8.280 nan 0.000 0.433 48 N N 2.075 120.568 118.700 -0.346 0.000 1.258 48 N HA -0.248 4.492 4.740 -0.000 0.000 0.141 48 N C 0.911 176.415 175.510 -0.011 0.000 0.811 48 N CA 2.354 55.296 53.050 -0.180 0.000 0.960 48 N CB -1.334 37.106 38.487 -0.079 0.000 1.205 48 N HN 0.928 nan 8.380 nan 0.000 0.527 49 G N 0.212 109.033 108.800 0.035 0.000 3.126 49 G HA2 0.269 4.229 3.960 -0.000 0.000 0.224 49 G HA3 0.269 4.229 3.960 -0.000 0.000 0.224 49 G C -0.198 174.728 174.900 0.043 0.000 1.142 49 G CA 0.152 45.271 45.100 0.032 0.000 0.759 49 G HN 0.447 nan 8.290 nan 0.000 0.550 50 E N -0.031 120.232 120.200 0.105 0.000 2.222 50 E HA 0.529 4.879 4.350 -0.000 0.000 0.272 50 E C -0.755 175.815 176.600 -0.051 0.000 0.982 50 E CA -0.647 55.761 56.400 0.013 0.000 0.842 50 E CB 1.949 31.694 29.700 0.075 0.000 1.144 50 E HN -0.019 nan 8.360 nan 0.000 0.397 51 K N 1.506 121.728 120.400 -0.296 0.000 2.207 51 K HA 0.440 4.760 4.320 -0.000 0.000 0.255 51 K C -1.589 174.658 176.600 -0.588 0.000 0.941 51 K CA -0.470 55.656 56.287 -0.268 0.000 0.825 51 K CB 0.724 33.130 32.500 -0.158 0.000 1.119 51 K HN 0.319 nan 8.250 nan 0.000 0.430 52 F N 2.974 122.721 119.950 -0.337 0.000 2.500 52 F HA 0.354 4.881 4.527 -0.000 0.000 0.349 52 F C -0.411 175.213 175.800 -0.293 0.000 1.127 52 F CA -0.965 56.780 58.000 -0.425 0.000 0.998 52 F CB 1.605 39.959 39.000 -1.077 0.000 1.237 52 F HN 0.245 nan 8.300 nan 0.000 0.439 53 K N 2.475 122.889 120.400 0.024 0.000 2.339 53 K HA 0.526 4.846 4.320 -0.000 0.000 0.286 53 K C -0.709 175.993 176.600 0.169 0.000 1.050 53 K CA -0.242 56.100 56.287 0.091 0.000 0.956 53 K CB 1.104 33.656 32.500 0.086 0.000 0.990 53 K HN 0.323 nan 8.250 nan 0.000 0.475 54 V N 3.947 123.988 119.914 0.211 0.000 2.384 54 V HA 0.320 4.440 4.120 -0.000 0.000 0.287 54 V C -0.515 175.772 176.094 0.321 0.000 1.020 54 V CA -1.006 61.463 62.300 0.283 0.000 0.850 54 V CB 1.634 33.639 31.823 0.304 0.000 0.987 54 V HN 0.413 nan 8.190 nan 0.000 0.436 55 V N 3.305 123.355 119.914 0.225 0.000 2.417 55 V HA 0.376 4.496 4.120 -0.000 0.000 0.291 55 V C -0.341 175.789 176.094 0.060 0.000 1.024 55 V CA -0.527 61.834 62.300 0.102 0.000 0.861 55 V CB 1.937 33.721 31.823 -0.066 0.000 0.985 55 V HN 0.900 nan 8.190 nan 0.000 0.436 56 D N 4.318 124.697 120.400 -0.036 0.000 2.339 56 D HA 0.349 4.989 4.640 -0.000 0.000 0.241 56 D C -0.384 175.905 176.300 -0.018 0.000 1.183 56 D CA -0.209 53.732 54.000 -0.099 0.000 0.859 56 D CB 0.967 41.527 40.800 -0.399 0.000 1.067 56 D HN 0.139 nan 8.370 nan 0.000 0.484 57 L N 5.488 126.707 121.223 -0.007 0.000 2.439 57 L HA 0.407 4.747 4.340 -0.000 0.000 0.261 57 L C -1.825 175.045 176.870 -0.000 0.000 1.153 57 L CA -2.101 52.745 54.840 0.011 0.000 0.808 57 L CB 0.266 42.289 42.059 -0.060 0.000 1.126 57 L HN 0.371 nan 8.230 nan 0.000 0.460 58 P HA 0.101 nan 4.420 nan 0.000 0.268 58 P C -0.238 177.016 177.300 -0.076 0.000 1.205 58 P CA -0.237 62.835 63.100 -0.047 0.000 0.771 58 P CB 0.407 32.044 31.700 -0.105 0.000 0.858 59 G N 2.233 110.983 108.800 -0.084 0.000 2.313 59 G HA2 0.441 4.401 3.960 -0.000 0.000 0.250 59 G HA3 0.441 4.401 3.960 -0.000 0.000 0.250 59 G C -0.294 174.503 174.900 -0.173 0.000 1.281 59 G CA -0.107 44.913 45.100 -0.132 0.000 0.917 59 G HN 0.465 nan 8.290 nan 0.000 0.501 60 V N 0.534 120.327 119.914 -0.202 0.000 3.049 60 V HA 0.538 4.658 4.120 -0.000 0.000 0.309 60 V C -0.062 175.892 176.094 -0.232 0.000 1.148 60 V CA -1.178 61.016 62.300 -0.176 0.000 0.990 60 V CB 1.434 33.219 31.823 -0.062 0.000 1.039 60 V HN 0.597 nan 8.190 nan 0.000 0.430 61 Y N 1.678 121.974 120.300 -0.006 0.000 2.503 61 Y HA 0.449 4.999 4.550 -0.000 0.000 0.278 61 Y C 1.426 177.348 175.900 0.038 0.000 1.111 61 Y CA 0.853 58.945 58.100 -0.012 0.000 1.270 61 Y CB 0.551 38.970 38.460 -0.069 0.000 1.063 61 Y HN 0.992 nan 8.280 nan 0.000 0.548 62 S N -1.413 114.401 115.700 0.191 0.000 2.615 62 S HA 0.485 4.955 4.470 -0.000 0.000 0.269 62 S C -1.072 173.606 174.600 0.130 0.000 1.161 62 S CA -0.926 57.410 58.200 0.228 0.000 0.817 62 S CB 1.018 64.393 63.200 0.291 0.000 1.131 62 S HN 0.033 nan 8.310 nan 0.000 0.467 63 L N 1.993 123.286 121.223 0.117 0.000 2.959 63 L HA 0.348 4.688 4.340 -0.000 0.000 0.236 63 L C 0.352 177.255 176.870 0.054 0.000 1.296 63 L CA -0.270 54.605 54.840 0.059 0.000 1.047 63 L CB -0.161 41.922 42.059 0.039 0.000 1.395 63 L HN 0.768 nan 8.230 nan 0.000 0.492 64 T N -0.218 114.376 114.554 0.065 0.000 3.367 64 T HA 0.375 4.725 4.350 -0.000 0.000 0.330 64 T C 0.878 175.592 174.700 0.023 0.000 1.269 64 T CA 0.184 62.313 62.100 0.049 0.000 0.912 64 T CB 0.833 69.738 68.868 0.062 0.000 2.087 64 T HN 0.344 nan 8.240 nan 0.000 0.562 65 A N 0.239 123.069 122.820 0.017 0.000 2.674 65 A HA 0.385 4.705 4.320 -0.000 0.000 0.286 65 A C 0.569 178.154 177.584 0.003 0.000 0.980 65 A CA -0.476 51.563 52.037 0.003 0.000 1.028 65 A CB -0.688 18.312 19.000 -0.000 0.000 1.199 65 A HN 0.680 nan 8.150 nan 0.000 0.499 66 N N 0.679 119.385 118.700 0.009 0.000 2.467 66 N HA 0.060 4.800 4.740 -0.000 0.000 0.184 66 N C 0.466 175.978 175.510 0.003 0.000 1.106 66 N CA 0.800 53.854 53.050 0.007 0.000 0.892 66 N CB 0.377 38.871 38.487 0.011 0.000 0.969 66 N HN 0.498 nan 8.380 nan 0.000 0.454 67 S N -1.265 114.433 115.700 -0.003 0.000 2.579 67 S HA 0.319 4.789 4.470 -0.000 0.000 0.272 67 S C 0.418 175.001 174.600 -0.029 0.000 1.141 67 S CA -0.869 57.324 58.200 -0.010 0.000 0.843 67 S CB 1.127 64.325 63.200 -0.003 0.000 1.122 67 S HN -0.095 nan 8.310 nan 0.000 0.468 68 I N 1.735 122.285 120.570 -0.034 0.000 2.361 68 I HA -0.067 4.103 4.170 -0.000 0.000 0.251 68 I C 1.357 177.413 176.117 -0.102 0.000 1.133 68 I CA 1.768 63.035 61.300 -0.056 0.000 1.413 68 I CB -0.808 37.168 38.000 -0.040 0.000 1.073 68 I HN 0.843 nan 8.210 nan 0.000 0.424 69 D N 0.136 120.480 120.400 -0.093 0.000 2.084 69 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 69 D C 2.033 178.251 176.300 -0.136 0.000 0.990 69 D CA 1.604 55.524 54.000 -0.134 0.000 0.826 69 D CB -0.290 40.458 40.800 -0.085 0.000 0.971 69 D HN 0.452 nan 8.370 nan 0.000 0.453 70 E N 0.329 120.483 120.200 -0.077 0.000 2.118 70 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 70 E C 2.249 178.804 176.600 -0.074 0.000 0.992 70 E CA 0.645 57.012 56.400 -0.056 0.000 0.804 70 E CB -0.127 29.566 29.700 -0.013 0.000 0.741 70 E HN 0.388 nan 8.360 nan 0.000 0.458 71 I N 0.905 121.425 120.570 -0.083 0.000 2.163 71 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 71 I C 2.467 178.503 176.117 -0.135 0.000 1.081 71 I CA 1.031 62.282 61.300 -0.082 0.000 1.353 71 I CB -0.264 37.696 38.000 -0.067 0.000 1.054 71 I HN 0.067 nan 8.210 nan 0.000 0.407 72 I N 0.948 121.381 120.570 -0.229 0.000 2.151 72 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 72 I C 2.762 178.661 176.117 -0.364 0.000 1.080 72 I CA 1.748 62.800 61.300 -0.414 0.000 1.339 72 I CB -0.463 37.081 38.000 -0.761 0.000 1.039 72 I HN 0.226 nan 8.210 nan 0.000 0.409 73 A N 0.314 122.971 122.820 -0.272 0.000 1.873 73 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 73 A C 2.425 179.992 177.584 -0.029 0.000 1.186 73 A CA 1.772 53.716 52.037 -0.154 0.000 0.616 73 A CB -0.625 18.306 19.000 -0.114 0.000 0.823 73 A HN 0.348 nan 8.150 nan 0.000 0.442 74 R N -0.274 120.204 120.500 -0.035 0.000 2.073 74 R HA -0.213 4.127 4.340 -0.000 0.000 0.234 74 R C 1.969 178.274 176.300 0.009 0.000 1.134 74 R CA 2.071 58.170 56.100 -0.001 0.000 0.952 74 R CB -0.478 29.817 30.300 -0.009 0.000 0.850 74 R HN 0.558 nan 8.270 nan 0.000 0.433 75 D N -0.811 119.580 120.400 -0.015 0.000 2.116 75 D HA -0.257 4.383 4.640 -0.000 0.000 0.193 75 D C 1.772 178.087 176.300 0.025 0.000 0.998 75 D CA 1.535 55.531 54.000 -0.006 0.000 0.836 75 D CB -0.221 40.565 40.800 -0.023 0.000 0.951 75 D HN 0.398 nan 8.370 nan 0.000 0.449 76 Y N 0.314 120.580 120.300 -0.058 0.000 2.163 76 Y HA -0.102 4.448 4.550 0.000 0.000 0.288 76 Y C 2.157 178.075 175.900 0.030 0.000 1.136 76 Y CA 1.521 59.628 58.100 0.011 0.000 1.147 76 Y CB -0.226 38.252 38.460 0.029 0.000 0.987 76 Y HN 0.014 nan 8.280 nan 0.000 0.509 77 I N 0.027 120.742 120.570 0.242 0.000 2.127 77 I HA -0.366 3.804 4.170 -0.000 0.000 0.241 77 I C 2.245 178.374 176.117 0.021 0.000 1.075 77 I CA 1.718 63.118 61.300 0.167 0.000 1.334 77 I CB -0.330 37.751 38.000 0.135 0.000 1.040 77 I HN 0.280 nan 8.210 nan 0.000 0.405 78 I N 0.258 120.831 120.570 0.004 0.000 2.333 78 I HA -0.192 3.978 4.170 -0.000 0.000 0.246 78 I C 1.706 177.794 176.117 -0.049 0.000 1.106 78 I CA 1.152 62.443 61.300 -0.016 0.000 1.411 78 I CB -0.389 37.607 38.000 -0.006 0.000 1.082 78 I HN 0.314 nan 8.210 nan 0.000 0.420 79 N N 0.119 118.775 118.700 -0.073 0.000 2.356 79 N HA -0.025 4.715 4.740 -0.000 0.000 0.178 79 N C 1.382 176.808 175.510 -0.140 0.000 1.075 79 N CA 0.582 53.584 53.050 -0.081 0.000 0.889 79 N CB 0.261 38.717 38.487 -0.051 0.000 0.999 79 N HN 0.318 nan 8.380 nan 0.000 0.464 80 E N 0.938 120.972 120.200 -0.275 0.000 2.415 80 E HA 0.090 4.440 4.350 -0.000 0.000 0.197 80 E C -0.275 176.148 176.600 -0.296 0.000 1.007 80 E CA 0.052 56.211 56.400 -0.403 0.000 0.890 80 E CB 0.362 29.474 29.700 -0.981 0.000 0.891 80 E HN 0.189 nan 8.360 nan 0.000 0.496 81 K N 1.894 122.170 120.400 -0.205 0.000 4.405 81 K HA -0.134 4.186 4.320 -0.000 0.000 0.287 81 K C -2.454 174.125 176.600 -0.034 0.000 0.905 81 K CA 0.137 56.375 56.287 -0.081 0.000 0.867 81 K CB -1.102 31.369 32.500 -0.048 0.000 1.652 81 K HN 0.192 nan 8.250 nan 0.000 0.435 82 P HA -0.008 nan 4.420 nan 0.000 0.271 82 P C 0.165 177.536 177.300 0.117 0.000 1.218 82 P CA -0.139 63.040 63.100 0.131 0.000 0.780 82 P CB 0.671 32.534 31.700 0.272 0.000 0.901 83 D N 0.425 120.909 120.400 0.140 0.000 2.182 83 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 83 D C 0.647 177.013 176.300 0.111 0.000 0.986 83 D CA 1.655 55.740 54.000 0.140 0.000 0.847 83 D CB 0.087 41.021 40.800 0.222 0.000 0.942 83 D HN 0.198 nan 8.370 nan 0.000 0.467 84 L N -0.156 121.143 121.223 0.127 0.000 2.526 84 L HA 0.262 4.601 4.340 -0.000 0.000 0.263 84 L C -1.523 175.420 176.870 0.121 0.000 0.943 84 L CA -0.672 54.230 54.840 0.102 0.000 0.859 84 L CB 2.463 44.573 42.059 0.085 0.000 1.313 84 L HN -0.361 nan 8.230 nan 0.000 0.406 85 V N 5.377 125.350 119.914 0.098 0.000 2.350 85 V HA 0.402 4.522 4.120 -0.000 0.000 0.276 85 V C -0.220 175.917 176.094 0.071 0.000 1.028 85 V CA -0.664 61.696 62.300 0.099 0.000 0.860 85 V CB 1.497 33.374 31.823 0.089 0.000 0.990 85 V HN 0.506 nan 8.190 nan 0.000 0.453 86 V N 4.934 124.892 119.914 0.073 0.000 2.372 86 V HA 0.213 4.333 4.120 -0.000 0.000 0.261 86 V C 0.458 176.576 176.094 0.040 0.000 1.055 86 V CA -0.424 61.906 62.300 0.049 0.000 0.930 86 V CB 0.870 32.723 31.823 0.049 0.000 1.031 86 V HN 0.879 nan 8.190 nan 0.000 0.479 87 N N 5.747 124.464 118.700 0.029 0.000 2.415 87 N HA 0.287 5.027 4.740 -0.000 0.000 0.246 87 N C -0.526 174.993 175.510 0.014 0.000 1.078 87 N CA -0.175 52.889 53.050 0.023 0.000 0.942 87 N CB 0.462 38.962 38.487 0.022 0.000 1.140 87 N HN 0.608 nan 8.380 nan 0.000 0.501 88 I N 3.206 123.782 120.570 0.011 0.000 2.352 88 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 88 I C -0.227 175.891 176.117 0.001 0.000 1.036 88 I CA -0.694 60.609 61.300 0.004 0.000 1.336 88 I CB 1.034 39.037 38.000 0.005 0.000 1.407 88 I HN 0.107 nan 8.210 nan 0.000 0.497 89 V N 5.396 125.312 119.914 0.003 0.000 2.604 89 V HA 0.236 4.356 4.120 -0.000 0.000 0.305 89 V C -0.426 175.673 176.094 0.008 0.000 1.043 89 V CA -0.636 61.669 62.300 0.009 0.000 0.888 89 V CB 2.262 34.093 31.823 0.015 0.000 0.995 89 V HN 0.627 nan 8.190 nan 0.000 0.429 90 D N 3.627 124.034 120.400 0.012 0.000 2.347 90 D HA 0.397 5.037 4.640 -0.000 0.000 0.235 90 D C 0.906 177.216 176.300 0.016 0.000 1.149 90 D CA 0.106 54.113 54.000 0.013 0.000 0.850 90 D CB 1.964 42.774 40.800 0.016 0.000 1.061 90 D HN 0.595 nan 8.370 nan 0.000 0.487 91 A N 2.981 125.808 122.820 0.011 0.000 2.070 91 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 91 A C 1.835 179.427 177.584 0.013 0.000 1.159 91 A CA 1.827 53.870 52.037 0.010 0.000 0.656 91 A CB -0.600 18.403 19.000 0.005 0.000 0.800 91 A HN 0.658 nan 8.150 nan 0.000 0.453 92 T N -4.279 110.283 114.554 0.014 0.000 3.129 92 T HA 0.500 4.850 4.350 -0.000 0.000 0.251 92 T C 0.558 175.269 174.700 0.019 0.000 1.117 92 T CA 0.728 62.836 62.100 0.014 0.000 1.034 92 T CB 0.091 68.966 68.868 0.012 0.000 0.968 92 T HN 0.908 nan 8.240 nan 0.000 0.526 93 A N 0.636 123.471 122.820 0.026 0.000 3.415 93 A HA 0.560 4.879 4.320 -0.000 0.000 0.244 93 A C 1.046 178.654 177.584 0.040 0.000 0.988 93 A CA -0.548 51.509 52.037 0.033 0.000 0.991 93 A CB -0.250 18.776 19.000 0.043 0.000 1.240 93 A HN 0.349 nan 8.150 nan 0.000 0.541 94 L N -0.240 121.002 121.223 0.033 0.000 1.989 94 L HA -0.170 4.169 4.340 -0.000 0.000 0.211 94 L C 2.505 179.404 176.870 0.048 0.000 1.071 94 L CA 2.464 57.325 54.840 0.036 0.000 0.749 94 L CB -0.136 41.938 42.059 0.026 0.000 0.890 94 L HN 0.913 nan 8.230 nan 0.000 0.431 95 E N -0.158 120.069 120.200 0.046 0.000 2.049 95 E HA -0.319 4.031 4.350 -0.000 0.000 0.198 95 E C 2.344 178.994 176.600 0.084 0.000 1.007 95 E CA 1.493 57.926 56.400 0.056 0.000 0.809 95 E CB -0.158 29.568 29.700 0.044 0.000 0.749 95 E HN 0.268 nan 8.360 nan 0.000 0.450 96 R N 0.521 121.068 120.500 0.077 0.000 2.115 96 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 96 R C 1.524 177.910 176.300 0.142 0.000 1.111 96 R CA 1.543 57.700 56.100 0.096 0.000 0.976 96 R CB -0.350 29.986 30.300 0.059 0.000 0.870 96 R HN 0.181 nan 8.270 nan 0.000 0.445 97 N N 0.422 119.191 118.700 0.115 0.000 2.244 97 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 97 N C 1.606 177.185 175.510 0.115 0.000 1.016 97 N CA 0.845 53.959 53.050 0.107 0.000 0.866 97 N CB -0.038 38.488 38.487 0.065 0.000 0.980 97 N HN 0.187 nan 8.380 nan 0.000 0.430 98 L N -0.780 120.510 121.223 0.110 0.000 2.395 98 L HA -0.076 4.264 4.340 -0.000 0.000 0.218 98 L C 1.708 178.644 176.870 0.109 0.000 1.130 98 L CA 0.417 55.310 54.840 0.087 0.000 0.826 98 L CB -0.312 41.783 42.059 0.060 0.000 0.941 98 L HN 0.252 nan 8.230 nan 0.000 0.451 99 Y N 0.763 121.084 120.300 0.036 0.000 2.097 99 Y HA -0.329 4.221 4.550 -0.000 0.000 0.282 99 Y C 2.430 178.351 175.900 0.035 0.000 1.152 99 Y CA 1.736 59.858 58.100 0.036 0.000 1.136 99 Y CB -0.125 38.363 38.460 0.048 0.000 0.975 99 Y HN 0.026 nan 8.280 nan 0.000 0.498 100 L N -0.776 120.616 121.223 0.280 0.000 2.012 100 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 100 L C 2.177 179.081 176.870 0.057 0.000 1.073 100 L CA 2.345 57.281 54.840 0.160 0.000 0.748 100 L CB -0.828 41.305 42.059 0.124 0.000 0.891 100 L HN 0.326 nan 8.230 nan 0.000 0.431 101 T N 0.592 115.176 114.554 0.049 0.000 2.699 101 T HA -0.269 4.081 4.350 -0.000 0.000 0.268 101 T C 1.907 176.602 174.700 -0.008 0.000 1.036 101 T CA 1.733 63.845 62.100 0.021 0.000 1.147 101 T CB -0.396 68.486 68.868 0.023 0.000 0.862 101 T HN 0.277 nan 8.240 nan 0.000 0.446 102 L N 0.558 121.758 121.223 -0.038 0.000 2.017 102 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 102 L C 2.980 179.803 176.870 -0.079 0.000 1.073 102 L CA 1.503 56.299 54.840 -0.074 0.000 0.745 102 L CB -0.647 41.334 42.059 -0.131 0.000 0.894 102 L HN 0.323 nan 8.230 nan 0.000 0.432 103 Q N -0.146 119.596 119.800 -0.097 0.000 2.096 103 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 103 Q C 1.083 177.069 176.000 -0.023 0.000 0.982 103 Q CA 0.875 56.639 55.803 -0.064 0.000 0.850 103 Q CB -0.167 28.546 28.738 -0.042 0.000 0.901 103 Q HN 0.413 nan 8.270 nan 0.000 0.422 109 A N 0.548 123.381 122.820 0.021 0.000 2.477 109 A HA 0.537 4.857 4.320 -0.000 0.000 0.246 109 A C 0.442 178.045 177.584 0.032 0.000 1.078 109 A CA -0.180 51.876 52.037 0.033 0.000 0.770 109 A CB 0.320 19.344 19.000 0.040 0.000 1.011 109 A HN 0.375 nan 8.150 nan 0.000 0.494 110 N N 1.364 120.087 118.700 0.039 0.000 2.431 110 N HA 0.320 5.060 4.740 -0.000 0.000 0.265 110 N C -1.084 174.449 175.510 0.039 0.000 1.184 110 N CA 0.085 53.157 53.050 0.036 0.000 0.943 110 N CB 0.081 38.592 38.487 0.040 0.000 1.080 110 N HN 0.440 nan 8.380 nan 0.000 0.477 111 L N 3.466 124.706 121.223 0.028 0.000 2.342 111 L HA 0.676 5.016 4.340 -0.000 0.000 0.271 111 L C -1.188 175.693 176.870 0.019 0.000 1.008 111 L CA -1.055 53.801 54.840 0.027 0.000 0.818 111 L CB 1.619 43.691 42.059 0.021 0.000 1.296 111 L HN 0.528 nan 8.230 nan 0.000 0.427 112 L N 3.896 125.130 121.223 0.018 0.000 2.436 112 L HA 0.584 4.924 4.340 -0.000 0.000 0.268 112 L C -1.704 175.169 176.870 0.006 0.000 0.974 112 L CA -0.268 54.576 54.840 0.006 0.000 0.826 112 L CB 1.890 43.948 42.059 -0.001 0.000 1.291 112 L HN 0.549 nan 8.230 nan 0.000 0.406 113 L N 4.823 126.046 121.223 0.000 0.000 2.265 113 L HA 0.797 5.137 4.340 -0.000 0.000 0.289 113 L C -0.210 176.656 176.870 -0.007 0.000 1.033 113 L CA -0.352 54.489 54.840 0.001 0.000 0.814 113 L CB 1.334 43.394 42.059 0.003 0.000 1.203 113 L HN 0.887 nan 8.230 nan 0.000 0.423 114 A N 6.757 129.573 122.820 -0.007 0.000 2.341 114 A HA 0.351 4.671 4.320 -0.000 0.000 0.326 114 A C -0.444 177.134 177.584 -0.010 0.000 1.402 114 A CA -0.440 51.588 52.037 -0.015 0.000 0.957 114 A CB 0.337 19.325 19.000 -0.019 0.000 1.151 114 A HN 0.738 nan 8.150 nan 0.000 0.533 115 L N 3.504 124.720 121.223 -0.011 0.000 2.358 115 L HA 0.179 4.519 4.340 -0.000 0.000 0.274 115 L C 0.031 176.895 176.870 -0.009 0.000 1.136 115 L CA -0.334 54.502 54.840 -0.006 0.000 0.970 115 L CB -0.209 41.847 42.059 -0.005 0.000 1.314 115 L HN 0.805 nan 8.230 nan 0.000 0.427 116 N N 4.339 123.035 118.700 -0.008 0.000 2.408 116 N HA 0.310 5.050 4.740 -0.000 0.000 0.260 116 N C -0.544 174.963 175.510 -0.006 0.000 1.242 116 N CA -0.050 52.994 53.050 -0.010 0.000 0.959 116 N CB 0.768 39.249 38.487 -0.009 0.000 1.201 116 N HN 0.419 nan 8.380 nan 0.000 0.511 120 L N 1.427 122.649 121.223 -0.002 0.000 2.046 120 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 120 L C 2.729 179.600 176.870 0.001 0.000 1.077 120 L CA 2.281 57.121 54.840 0.000 0.000 0.747 120 L CB -0.460 41.600 42.059 0.001 0.000 0.896 120 L HN 0.286 nan 8.230 nan 0.000 0.432 121 A N 0.292 123.112 122.820 0.001 0.000 1.883 121 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 121 A C 2.294 179.879 177.584 0.001 0.000 1.186 121 A CA 2.205 54.244 52.037 0.002 0.000 0.624 121 A CB -0.522 18.480 19.000 0.003 0.000 0.822 121 A HN 0.455 nan 8.150 nan 0.000 0.444 122 K N 0.442 120.841 120.400 -0.000 0.000 2.063 122 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 122 K C 2.087 178.687 176.600 -0.000 0.000 1.048 122 K CA 2.074 58.361 56.287 -0.001 0.000 0.928 122 K CB -0.308 32.191 32.500 -0.002 0.000 0.713 122 K HN 0.521 nan 8.250 nan 0.000 0.442 123 S N -0.485 115.215 115.700 -0.001 0.000 2.555 123 S HA -0.022 4.448 4.470 -0.000 0.000 0.230 123 S C 1.282 175.882 174.600 0.001 0.000 0.978 123 S CA 0.392 58.592 58.200 -0.000 0.000 0.934 123 S CB 0.051 63.250 63.200 -0.001 0.000 0.766 123 S HN 0.269 nan 8.310 nan 0.000 0.533 124 L N 1.092 122.316 121.223 0.001 0.000 2.728 124 L HA 0.493 4.833 4.340 -0.000 0.000 0.238 124 L C 1.591 178.462 176.870 0.002 0.000 1.143 124 L CA 0.578 55.419 54.840 0.002 0.000 0.937 124 L CB -0.258 41.803 42.059 0.003 0.000 1.225 124 L HN 0.514 nan 8.230 nan 0.000 0.507 125 G N 0.481 109.282 108.800 0.002 0.000 2.160 125 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 125 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 125 G C 0.404 175.305 174.900 0.002 0.000 1.008 125 G CA 0.249 45.350 45.100 0.002 0.000 0.724 125 G HN 0.307 nan 8.290 nan 0.000 0.514 126 I N 0.461 121.032 120.570 0.003 0.000 2.325 126 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 126 I C 0.230 176.349 176.117 0.003 0.000 1.019 126 I CA -0.549 60.753 61.300 0.004 0.000 1.302 126 I CB 1.263 39.266 38.000 0.005 0.000 1.401 126 I HN 0.013 nan 8.210 nan 0.000 0.485 127 E N 6.021 126.224 120.200 0.004 0.000 2.156 127 E HA 0.548 4.898 4.350 -0.000 0.000 0.279 127 E C -1.163 175.439 176.600 0.004 0.000 0.965 127 E CA -0.377 56.025 56.400 0.003 0.000 0.789 127 E CB 1.447 31.148 29.700 0.003 0.000 1.098 127 E HN 0.301 nan 8.360 nan 0.000 0.397 128 I N 2.466 123.038 120.570 0.003 0.000 2.436 128 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 128 I C -0.506 175.612 176.117 0.002 0.000 1.010 128 I CA -0.689 60.613 61.300 0.004 0.000 1.098 128 I CB 1.769 39.772 38.000 0.004 0.000 1.266 128 I HN 0.318 nan 8.210 nan 0.000 0.434 129 D N 5.964 126.365 120.400 0.003 0.000 2.483 129 D HA 0.139 4.779 4.640 -0.000 0.000 0.220 129 D C 1.081 177.382 176.300 0.002 0.000 1.173 129 D CA 0.087 54.088 54.000 0.002 0.000 0.964 129 D CB 0.885 41.687 40.800 0.002 0.000 1.046 129 D HN 0.302 nan 8.370 nan 0.000 0.517 130 V N 3.438 123.352 119.914 0.000 0.000 2.324 130 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 130 V C 1.856 177.950 176.094 -0.000 0.000 1.060 130 V CA 1.796 64.096 62.300 -0.000 0.000 1.042 130 V CB -0.245 31.577 31.823 -0.003 0.000 0.650 130 V HN 0.544 nan 8.190 nan 0.000 0.450 131 D N -0.234 120.165 120.400 -0.000 0.000 2.097 131 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 131 D C 2.188 178.489 176.300 0.001 0.000 0.989 131 D CA 1.410 55.410 54.000 -0.000 0.000 0.827 131 D CB -0.112 40.688 40.800 -0.000 0.000 0.966 131 D HN 0.294 nan 8.370 nan 0.000 0.456 132 K N 1.072 121.473 120.400 0.001 0.000 2.032 132 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 132 K C 2.087 178.689 176.600 0.002 0.000 1.048 132 K CA 0.567 56.855 56.287 0.002 0.000 0.927 132 K CB -0.757 31.744 32.500 0.003 0.000 0.712 132 K HN 0.013 nan 8.250 nan 0.000 0.441 133 L N 1.441 122.666 121.223 0.003 0.000 2.013 133 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 133 L C 2.186 179.057 176.870 0.002 0.000 1.073 133 L CA 2.238 57.080 54.840 0.004 0.000 0.753 133 L CB -0.802 41.259 42.059 0.004 0.000 0.890 133 L HN 0.452 nan 8.230 nan 0.000 0.432 134 E N -0.574 119.627 120.200 0.001 0.000 2.085 134 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 134 E C 2.300 178.901 176.600 0.001 0.000 0.994 134 E CA 1.679 58.079 56.400 0.001 0.000 0.801 134 E CB -0.216 29.484 29.700 -0.001 0.000 0.743 134 E HN 0.538 nan 8.360 nan 0.000 0.453 135 K N 0.447 120.848 120.400 0.001 0.000 2.026 135 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 135 K C 2.136 178.737 176.600 0.001 0.000 1.048 135 K CA 1.716 58.004 56.287 0.001 0.000 0.929 135 K CB -0.214 32.287 32.500 0.001 0.000 0.713 135 K HN 0.189 nan 8.250 nan 0.000 0.439 136 I N 1.170 121.740 120.570 0.001 0.000 2.286 136 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 136 I C 2.125 178.241 176.117 -0.000 0.000 1.115 136 I CA 1.021 62.321 61.300 0.001 0.000 1.392 136 I CB -0.034 37.967 38.000 0.002 0.000 1.065 136 I HN 0.216 nan 8.210 nan 0.000 0.418 137 L N -0.051 121.172 121.223 0.000 0.000 2.375 137 L HA 0.136 4.476 4.340 -0.000 0.000 0.215 137 L C 1.615 178.485 176.870 -0.000 0.000 1.108 137 L CA 0.651 55.491 54.840 -0.000 0.000 0.830 137 L CB -0.539 41.521 42.059 0.001 0.000 0.959 137 L HN 0.477 nan 8.230 nan 0.000 0.457 138 G N 0.992 109.792 108.800 0.001 0.000 2.225 138 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.267 138 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.267 138 G C -0.071 174.830 174.900 0.002 0.000 1.024 138 G CA 0.340 45.441 45.100 0.001 0.000 0.784 138 G HN 0.173 nan 8.290 nan 0.000 0.507 139 V N -0.447 119.468 119.914 0.002 0.000 2.735 139 V HA 0.550 4.670 4.120 -0.000 0.000 0.310 139 V C 0.537 176.631 176.094 0.001 0.000 1.061 139 V CA -1.026 61.275 62.300 0.002 0.000 0.913 139 V CB 2.009 33.834 31.823 0.004 0.000 1.005 139 V HN 0.461 nan 8.190 nan 0.000 0.428 140 K N 2.666 123.065 120.400 -0.001 0.000 2.412 140 K HA 0.406 4.726 4.320 -0.000 0.000 0.281 140 K C -0.998 175.598 176.600 -0.007 0.000 1.027 140 K CA -0.020 56.264 56.287 -0.005 0.000 0.989 140 K CB 0.865 33.361 32.500 -0.008 0.000 0.935 140 K HN 0.449 nan 8.250 nan 0.000 0.475 141 V N 5.375 125.284 119.914 -0.008 0.000 2.417 141 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 141 V C -0.764 175.321 176.094 -0.015 0.000 1.024 141 V CA -0.928 61.367 62.300 -0.009 0.000 0.861 141 V CB 1.676 33.495 31.823 -0.005 0.000 0.985 141 V HN 0.555 nan 8.190 nan 0.000 0.436 142 V N 7.653 127.554 119.914 -0.021 0.000 2.313 142 V HA 0.362 4.482 4.120 -0.000 0.000 0.278 142 V C -2.373 173.704 176.094 -0.027 0.000 1.017 142 V CA -1.925 60.358 62.300 -0.029 0.000 0.823 142 V CB 1.593 33.390 31.823 -0.044 0.000 1.010 142 V HN 0.733 nan 8.190 nan 0.000 0.443 143 P HA 0.475 nan 4.420 nan 0.000 0.276 143 P C -0.679 176.605 177.300 -0.026 0.000 1.230 143 P CA -0.058 63.030 63.100 -0.020 0.000 0.776 143 P CB 0.870 32.561 31.700 -0.016 0.000 0.888 144 L N -1.087 120.122 121.223 -0.025 0.000 2.765 144 L HA 0.776 5.116 4.340 -0.000 0.000 0.263 144 L C -1.100 175.756 176.870 -0.024 0.000 1.068 144 L CA -0.810 54.012 54.840 -0.030 0.000 0.903 144 L CB 1.739 43.773 42.059 -0.042 0.000 1.512 144 L HN 0.005 nan 8.230 nan 0.000 0.404 145 S N 0.303 115.987 115.700 -0.026 0.000 2.389 145 S HA 0.555 5.025 4.470 -0.000 0.000 0.201 145 S C 0.597 175.181 174.600 -0.025 0.000 1.422 145 S CA 0.025 58.212 58.200 -0.021 0.000 1.216 145 S CB 1.413 64.603 63.200 -0.017 0.000 1.130 145 S HN 0.884 nan 8.310 nan 0.000 0.465 146 A N 2.409 125.214 122.820 -0.026 0.000 1.933 146 A HA 0.078 4.398 4.320 -0.000 0.000 0.218 146 A C 2.192 179.761 177.584 -0.025 0.000 1.175 146 A CA 1.720 53.739 52.037 -0.031 0.000 0.628 146 A CB -0.639 18.345 19.000 -0.027 0.000 0.814 146 A HN 0.836 nan 8.150 nan 0.000 0.444 147 A N -0.459 122.351 122.820 -0.017 0.000 2.015 147 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 147 A C 1.847 179.422 177.584 -0.015 0.000 1.163 147 A CA 1.500 53.529 52.037 -0.013 0.000 0.646 147 A CB -0.248 18.747 19.000 -0.008 0.000 0.806 147 A HN 0.493 nan 8.150 nan 0.000 0.448 148 K N -0.115 120.275 120.400 -0.017 0.000 2.446 148 K HA 0.178 4.498 4.320 -0.000 0.000 0.203 148 K C -0.354 176.232 176.600 -0.022 0.000 1.027 148 K CA -0.201 56.075 56.287 -0.017 0.000 1.166 148 K CB 0.092 32.583 32.500 -0.015 0.000 0.869 148 K HN 0.385 nan 8.250 nan 0.000 0.504 152 I N 1.740 122.251 120.570 -0.098 0.000 2.163 152 I HA -0.073 4.097 4.170 -0.000 0.000 0.243 152 I C 2.490 178.496 176.117 -0.185 0.000 1.085 152 I CA 1.370 62.583 61.300 -0.145 0.000 1.347 152 I CB -0.708 37.206 38.000 -0.144 0.000 1.044 152 I HN 0.107 nan 8.210 nan 0.000 0.408 153 E N 0.762 120.878 120.200 -0.140 0.000 2.077 153 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 153 E C 2.060 178.573 176.600 -0.145 0.000 0.989 153 E CA 1.032 57.353 56.400 -0.132 0.000 0.800 153 E CB -0.234 29.436 29.700 -0.050 0.000 0.746 153 E HN 0.391 nan 8.360 nan 0.000 0.452 154 E N 0.791 120.928 120.200 -0.105 0.000 2.070 154 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 154 E C 2.009 178.524 176.600 -0.141 0.000 1.004 154 E CA 0.520 56.864 56.400 -0.094 0.000 0.805 154 E CB -0.442 29.218 29.700 -0.066 0.000 0.744 154 E HN 0.123 nan 8.360 nan 0.000 0.451 155 L N 1.047 122.170 121.223 -0.167 0.000 2.017 155 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 155 L C 1.802 178.495 176.870 -0.295 0.000 1.073 155 L CA 1.928 56.654 54.840 -0.191 0.000 0.745 155 L CB -0.381 41.572 42.059 -0.176 0.000 0.894 155 L HN -0.016 nan 8.230 nan 0.000 0.432 156 K N -0.497 119.642 120.400 -0.434 0.000 2.044 156 K HA -0.282 4.037 4.320 -0.000 0.000 0.210 156 K C 2.196 178.325 176.600 -0.785 0.000 1.049 156 K CA 1.985 57.843 56.287 -0.715 0.000 0.927 156 K CB -0.213 31.721 32.500 -0.945 0.000 0.713 156 K HN 0.170 nan 8.250 nan 0.000 0.443 157 K N 1.003 121.069 120.400 -0.558 0.000 2.026 157 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 157 K C 1.875 178.384 176.600 -0.153 0.000 1.048 157 K CA 1.561 57.692 56.287 -0.260 0.000 0.929 157 K CB -0.329 32.145 32.500 -0.042 0.000 0.713 157 K HN 0.137 nan 8.250 nan 0.000 0.439 158 A N 0.495 123.226 122.820 -0.149 0.000 1.972 158 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 158 A C 2.200 179.722 177.584 -0.104 0.000 1.169 158 A CA 1.567 53.547 52.037 -0.095 0.000 0.635 158 A CB -0.630 18.321 19.000 -0.081 0.000 0.810 158 A HN 0.388 nan 8.150 nan 0.000 0.446 159 I N 0.410 120.876 120.570 -0.173 0.000 2.202 159 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 159 I C 2.887 178.922 176.117 -0.135 0.000 1.091 159 I CA 1.516 62.720 61.300 -0.161 0.000 1.368 159 I CB -0.218 37.647 38.000 -0.224 0.000 1.058 159 I HN 0.506 nan 8.210 nan 0.000 0.410 160 S N 0.844 116.440 115.700 -0.173 0.000 2.419 160 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 160 S C 1.893 176.523 174.600 0.049 0.000 1.016 160 S CA 1.044 59.285 58.200 0.070 0.000 0.974 160 S CB -0.686 62.672 63.200 0.264 0.000 0.786 160 S HN 0.414 nan 8.310 nan 0.000 0.492 161 I N 1.604 122.178 120.570 0.008 0.000 2.400 161 I HA 0.098 4.268 4.170 -0.000 0.000 0.248 161 I C 2.906 179.014 176.117 -0.015 0.000 1.109 161 I CA 0.857 62.163 61.300 0.010 0.000 1.425 161 I CB -0.411 37.597 38.000 0.013 0.000 1.094 161 I HN 0.391 nan 8.210 nan 0.000 0.425 162 A N 0.538 123.340 122.820 -0.029 0.000 2.015 162 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 162 A C 2.343 179.907 177.584 -0.034 0.000 1.163 162 A CA 1.597 53.620 52.037 -0.024 0.000 0.646 162 A CB -0.917 18.071 19.000 -0.019 0.000 0.806 162 A HN 0.353 nan 8.150 nan 0.000 0.448 163 V N -2.069 117.793 119.914 -0.087 0.000 2.626 163 V HA -0.176 3.944 4.120 -0.000 0.000 0.252 163 V C 1.762 177.800 176.094 -0.094 0.000 1.067 163 V CA 1.897 64.108 62.300 -0.148 0.000 1.081 163 V CB -0.812 30.725 31.823 -0.477 0.000 0.686 163 V HN 0.424 nan 8.190 nan 0.000 0.468 164 K N 0.572 120.931 120.400 -0.068 0.000 2.362 164 K HA -0.073 4.247 4.320 -0.000 0.000 0.200 164 K C 1.248 177.862 176.600 0.025 0.000 1.046 164 K CA 1.149 57.442 56.287 0.010 0.000 0.952 164 K CB -0.458 32.057 32.500 0.024 0.000 0.753 164 K HN 0.466 nan 8.250 nan 0.000 0.466 165 D N 1.202 121.609 120.400 0.012 0.000 2.363 165 D HA -0.059 4.581 4.640 -0.000 0.000 0.226 165 D C 1.051 177.367 176.300 0.026 0.000 1.020 165 D CA 0.676 54.687 54.000 0.018 0.000 0.892 165 D CB 0.076 40.883 40.800 0.012 0.000 0.900 165 D HN 0.070 nan 8.370 nan 0.000 0.531 166 K N 0.016 120.438 120.400 0.037 0.000 2.520 166 K HA 0.234 4.554 4.320 -0.000 0.000 0.205 166 K C 0.166 176.796 176.600 0.049 0.000 1.035 166 K CA -0.004 56.311 56.287 0.046 0.000 1.188 166 K CB -0.015 32.524 32.500 0.065 0.000 0.894 166 K HN 0.054 nan 8.250 nan 0.000 0.497 167 K N 0.000 120.426 120.400 0.043 0.000 2.780 167 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 167 K CA 0.000 56.311 56.287 0.040 0.000 0.838 167 K CB 0.000 32.532 32.500 0.053 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543