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 3kkn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPSIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 T N 1.254 115.793 114.554 -0.025 0.000 2.767 2 T HA 0.383 4.735 4.350 0.004 0.000 0.288 2 T C -0.711 173.889 174.700 -0.167 0.000 0.963 2 T CA -0.351 61.676 62.100 -0.122 0.000 1.019 2 T CB 1.299 70.090 68.868 -0.128 0.000 0.923 2 T HN 0.638 nan 8.240 nan 0.000 0.468 3 E N 2.260 122.306 120.200 -0.257 0.000 2.197 3 E HA 0.353 4.706 4.350 0.004 0.000 0.281 3 E C -1.372 175.007 176.600 -0.369 0.000 0.995 3 E CA -0.641 55.650 56.400 -0.182 0.000 0.808 3 E CB 0.680 30.317 29.700 -0.106 0.000 1.093 3 E HN 0.580 nan 8.360 nan 0.000 0.394 4 Y N 2.715 123.011 120.300 -0.006 0.000 2.376 4 Y HA 0.303 4.855 4.550 0.004 0.000 0.340 4 Y C -0.263 175.624 175.900 -0.021 0.000 0.965 4 Y CA -1.123 56.973 58.100 -0.007 0.000 1.078 4 Y CB 1.568 40.034 38.460 0.009 0.000 1.193 4 Y HN 0.227 nan 8.280 nan 0.000 0.452 5 K N 5.633 126.085 120.400 0.086 0.000 2.268 5 K HA 0.446 4.768 4.320 0.004 0.000 0.276 5 K C -1.023 175.545 176.600 -0.053 0.000 1.080 5 K CA -0.186 56.105 56.287 0.007 0.000 0.910 5 K CB 0.830 33.313 32.500 -0.028 0.000 1.163 5 K HN 0.652 nan 8.250 nan 0.000 0.465 6 L N 2.186 123.384 121.223 -0.041 0.000 2.325 6 L HA 0.559 4.901 4.340 0.004 0.000 0.278 6 L C -0.168 176.614 176.870 -0.147 0.000 1.023 6 L CA -1.400 53.384 54.840 -0.094 0.000 0.811 6 L CB 1.743 43.843 42.059 0.070 0.000 1.249 6 L HN 0.076 nan 8.230 nan 0.000 0.431 7 V N 3.191 122.929 119.914 -0.294 0.000 2.487 7 V HA 0.363 4.485 4.120 0.004 0.000 0.298 7 V C -0.084 175.995 176.094 -0.026 0.000 1.028 7 V CA -0.667 61.523 62.300 -0.182 0.000 0.860 7 V CB 2.249 33.926 31.823 -0.243 0.000 0.991 7 V HN 0.439 nan 8.190 nan 0.000 0.427 8 V N 6.132 126.063 119.914 0.029 0.000 2.383 8 V HA 0.613 4.736 4.120 0.004 0.000 0.275 8 V C 0.065 176.173 176.094 0.022 0.000 1.036 8 V CA -0.324 61.993 62.300 0.028 0.000 0.889 8 V CB 1.471 33.326 31.823 0.053 0.000 0.985 8 V HN 0.767 nan 8.190 nan 0.000 0.459 9 V N 2.121 122.026 119.914 -0.015 0.000 3.074 9 V HA 1.166 5.289 4.120 0.004 0.000 0.314 9 V C -0.004 175.866 176.094 -0.373 0.000 1.117 9 V CA -0.110 62.109 62.300 -0.135 0.000 1.014 9 V CB 1.729 33.525 31.823 -0.045 0.000 1.057 9 V HN 1.427 nan 8.190 nan 0.000 0.438 10 G N -0.051 108.272 108.800 -0.795 0.000 2.345 10 G HA2 0.624 4.587 3.960 0.004 0.000 0.310 10 G HA3 0.624 4.587 3.960 0.004 0.000 0.310 10 G C -0.427 174.229 174.900 -0.407 0.000 1.476 10 G CA -0.095 44.544 45.100 -0.769 0.000 0.978 10 G HN 2.000 nan 8.290 nan 0.000 0.656 11 A N -0.422 122.365 122.820 -0.056 0.000 2.448 11 A HA 0.658 4.981 4.320 0.004 0.000 0.239 11 A C 1.426 179.067 177.584 0.096 0.000 1.080 11 A CA 0.927 53.068 52.037 0.174 0.000 0.779 11 A CB -0.055 19.074 19.000 0.216 0.000 1.026 11 A HN 2.413 nan 8.150 nan 0.000 0.499 12 G N -0.815 108.053 108.800 0.114 0.000 2.265 12 G HA2 0.495 4.457 3.960 0.004 0.000 0.240 12 G HA3 0.495 4.457 3.960 0.004 0.000 0.240 12 G C 1.246 176.183 174.900 0.062 0.000 1.270 12 G CA 0.530 45.678 45.100 0.079 0.000 0.901 12 G HN 2.371 nan 8.290 nan 0.000 0.507 13 G N 0.188 109.013 108.800 0.042 0.000 2.159 13 G HA2 -0.236 3.726 3.960 0.004 0.000 0.256 13 G HA3 -0.236 3.726 3.960 0.004 0.000 0.256 13 G C 1.272 176.187 174.900 0.025 0.000 0.977 13 G CA 0.887 46.006 45.100 0.031 0.000 0.652 13 G HN 1.978 nan 8.290 nan 0.000 0.531 14 V N -2.449 117.480 119.914 0.024 0.000 2.970 14 V HA 0.503 4.626 4.120 0.004 0.000 0.260 14 V C 1.905 177.985 176.094 -0.023 0.000 1.100 14 V CA 1.752 64.059 62.300 0.012 0.000 1.122 14 V CB -0.211 31.627 31.823 0.026 0.000 0.721 14 V HN 2.275 nan 8.190 nan 0.000 0.483 15 G N 0.068 108.856 108.800 -0.021 0.000 2.155 15 G HA2 -0.178 3.784 3.960 0.004 0.000 0.135 15 G HA3 -0.178 3.784 3.960 0.004 0.000 0.135 15 G C 0.452 175.335 174.900 -0.029 0.000 1.023 15 G CA 0.210 45.292 45.100 -0.029 0.000 0.688 15 G HN 0.470 nan 8.290 nan 0.000 0.499 16 K N 0.505 120.892 120.400 -0.022 0.000 2.009 16 K HA -0.065 4.257 4.320 0.004 0.000 0.210 16 K C 2.609 179.214 176.600 0.007 0.000 1.049 16 K CA 1.847 58.127 56.287 -0.011 0.000 0.929 16 K CB -0.234 32.260 32.500 -0.009 0.000 0.714 16 K HN 0.309 nan 8.250 nan 0.000 0.440 17 S N 0.952 116.652 115.700 -0.001 0.000 2.368 17 S HA -0.122 4.350 4.470 0.004 0.000 0.224 17 S C 2.209 176.782 174.600 -0.046 0.000 1.029 17 S CA 1.135 59.324 58.200 -0.020 0.000 0.988 17 S CB -0.291 62.903 63.200 -0.012 0.000 0.838 17 S HN 0.437 nan 8.310 nan 0.000 0.462 18 A N 1.576 124.378 122.820 -0.029 0.000 1.908 18 A HA -0.055 4.267 4.320 0.004 0.000 0.218 18 A C 2.144 179.714 177.584 -0.023 0.000 1.181 18 A CA 1.262 53.282 52.037 -0.029 0.000 0.627 18 A CB -0.793 18.193 19.000 -0.023 0.000 0.818 18 A HN 0.442 nan 8.150 nan 0.000 0.445 19 L N -0.938 120.286 121.223 0.002 0.000 2.017 19 L HA -0.162 4.180 4.340 0.004 0.000 0.208 19 L C 2.861 179.791 176.870 0.101 0.000 1.073 19 L CA 1.821 56.702 54.840 0.068 0.000 0.745 19 L CB -0.911 41.195 42.059 0.079 0.000 0.894 19 L HN 0.358 nan 8.230 nan 0.000 0.432 20 T N 0.162 114.745 114.554 0.049 0.000 2.674 20 T HA -0.146 4.206 4.350 0.004 0.000 0.265 20 T C 1.942 176.464 174.700 -0.296 0.000 1.039 20 T CA 1.217 63.250 62.100 -0.111 0.000 1.150 20 T CB -0.106 68.677 68.868 -0.141 0.000 0.864 20 T HN 0.061 nan 8.240 nan 0.000 0.427 21 I N 1.541 121.950 120.570 -0.269 0.000 2.208 21 I HA -0.128 4.044 4.170 0.004 0.000 0.245 21 I C 2.633 178.637 176.117 -0.190 0.000 1.097 21 I CA 1.314 62.461 61.300 -0.255 0.000 1.363 21 I CB -1.354 36.573 38.000 -0.122 0.000 1.051 21 I HN 0.269 nan 8.210 nan 0.000 0.413 22 Q N 0.078 119.809 119.800 -0.114 0.000 2.135 22 Q HA -0.192 4.150 4.340 0.004 0.000 0.204 22 Q C 2.359 178.296 176.000 -0.106 0.000 0.981 22 Q CA 1.305 57.067 55.803 -0.069 0.000 0.856 22 Q CB -0.440 28.287 28.738 -0.019 0.000 0.902 22 Q HN 0.439 nan 8.270 nan 0.000 0.425 23 L N 0.590 121.702 121.223 -0.185 0.000 2.044 23 L HA -0.134 4.208 4.340 0.004 0.000 0.205 23 L C 2.047 178.775 176.870 -0.237 0.000 1.075 23 L CA 1.356 56.034 54.840 -0.269 0.000 0.747 23 L CB -0.234 41.456 42.059 -0.615 0.000 0.903 23 L HN 0.279 nan 8.230 nan 0.000 0.435 24 I N -3.526 116.880 120.570 -0.274 0.000 3.603 24 I HA 0.109 4.282 4.170 0.004 0.000 0.297 24 I C 0.848 176.841 176.117 -0.206 0.000 1.269 24 I CA 0.055 61.223 61.300 -0.220 0.000 1.361 24 I CB -0.693 37.179 38.000 -0.212 0.000 1.063 24 I HN 0.032 nan 8.210 nan 0.000 0.448 25 Q N 3.232 122.865 119.800 -0.278 0.000 2.286 25 Q HA -0.030 4.312 4.340 0.004 0.000 0.290 25 Q C 0.398 176.188 176.000 -0.350 0.000 1.049 25 Q CA 0.625 56.192 55.803 -0.394 0.000 0.923 25 Q CB 0.662 28.985 28.738 -0.692 0.000 1.183 25 Q HN 0.707 nan 8.270 nan 0.000 0.383 26 N N 1.785 120.356 118.700 -0.216 0.000 2.270 26 N HA -0.051 4.691 4.740 0.004 0.000 0.198 26 N C -0.242 175.302 175.510 0.056 0.000 1.117 26 N CA 0.015 53.031 53.050 -0.058 0.000 0.845 26 N CB 0.198 38.675 38.487 -0.017 0.000 0.980 26 N HN 0.556 nan 8.380 nan 0.000 0.486 27 H N -1.873 117.223 119.070 0.042 0.000 3.366 27 H HA -0.221 4.337 4.556 0.003 0.000 0.233 27 H C 0.475 175.848 175.328 0.074 0.000 1.102 27 H CA 1.046 57.119 56.048 0.043 0.000 1.184 27 H CB -1.777 27.996 29.762 0.019 0.000 1.216 27 H HN 0.358 nan 8.280 nan 0.000 0.317 28 F N 1.644 121.611 119.950 0.029 0.000 2.095 28 F HA -0.065 4.464 4.527 0.003 0.000 0.298 28 F C 1.327 177.136 175.800 0.016 0.000 1.104 28 F CA 1.416 59.425 58.000 0.014 0.000 1.232 28 F CB 0.254 39.245 39.000 -0.016 0.000 0.987 28 F HN -0.063 nan 8.300 nan 0.000 0.475 29 V N 2.258 122.237 119.914 0.108 0.000 2.432 29 V HA 0.031 4.153 4.120 0.004 0.000 0.271 29 V C 0.664 176.784 176.094 0.043 0.000 1.046 29 V CA -0.513 61.808 62.300 0.035 0.000 0.945 29 V CB 0.973 32.845 31.823 0.082 0.000 0.992 29 V HN 0.170 nan 8.190 nan 0.000 0.471 30 D N 3.183 123.592 120.400 0.015 0.000 2.087 30 D HA -0.081 4.561 4.640 0.004 0.000 0.192 30 D C 0.664 177.013 176.300 0.082 0.000 0.993 30 D CA 1.553 55.578 54.000 0.042 0.000 0.828 30 D CB 0.313 41.116 40.800 0.005 0.000 0.968 30 D HN 0.729 nan 8.370 nan 0.000 0.448 31 E N -1.189 119.060 120.200 0.082 0.000 2.199 31 E HA 0.334 4.687 4.350 0.004 0.000 0.265 31 E C -1.304 175.394 176.600 0.163 0.000 0.882 31 E CA -0.602 55.855 56.400 0.095 0.000 0.759 31 E CB 2.234 31.965 29.700 0.051 0.000 1.148 31 E HN 0.011 nan 8.360 nan 0.000 0.412 32 Y N 2.346 122.647 120.300 0.002 0.000 2.349 32 Y HA 0.294 4.846 4.550 0.003 0.000 0.324 32 Y C -1.448 174.452 175.900 0.000 0.000 1.005 32 Y CA -1.017 57.087 58.100 0.007 0.000 1.240 32 Y CB 1.055 39.518 38.460 0.005 0.000 1.117 32 Y HN 0.415 nan 8.280 nan 0.000 0.463 33 D N 8.042 128.228 120.400 -0.357 0.000 2.479 33 D HA 0.306 4.949 4.640 0.004 0.000 0.247 33 D C -2.529 173.531 176.300 -0.399 0.000 1.119 33 D CA -1.303 52.528 54.000 -0.281 0.000 0.922 33 D CB 0.900 41.616 40.800 -0.140 0.000 1.014 33 D HN 0.310 nan 8.370 nan 0.000 0.510 34 P HA 0.144 nan 4.420 nan 0.000 0.271 34 P C 0.368 177.601 177.300 -0.111 0.000 1.216 34 P CA -0.246 62.681 63.100 -0.287 0.000 0.771 34 P CB 1.272 32.964 31.700 -0.013 0.000 0.864 35 S N 1.416 117.072 115.700 -0.074 0.000 2.483 35 S HA 0.150 4.623 4.470 0.004 0.000 0.221 35 S C 1.108 175.716 174.600 0.013 0.000 1.030 35 S CA 0.104 58.287 58.200 -0.028 0.000 0.925 35 S CB -0.427 62.758 63.200 -0.024 0.000 0.795 35 S HN 0.638 nan 8.310 nan 0.000 0.511 36 I N -0.222 120.366 120.570 0.031 0.000 3.108 36 I HA 0.571 4.743 4.170 0.004 0.000 0.312 36 I C -0.655 175.505 176.117 0.071 0.000 1.095 36 I CA -1.459 59.873 61.300 0.053 0.000 1.000 36 I CB 1.411 39.444 38.000 0.054 0.000 1.229 36 I HN -0.016 nan 8.210 nan 0.000 0.454 37 E N 1.346 121.591 120.200 0.075 0.000 2.437 37 E HA 0.251 4.603 4.350 0.004 0.000 0.263 37 E C -1.166 175.453 176.600 0.031 0.000 1.030 37 E CA -0.197 56.243 56.400 0.067 0.000 0.934 37 E CB 0.569 30.310 29.700 0.069 0.000 0.943 37 E HN 0.599 nan 8.360 nan 0.000 0.444 38 D N 0.023 120.414 120.400 -0.014 0.000 2.671 38 D HA 0.248 4.890 4.640 0.004 0.000 0.273 38 D C -1.697 174.419 176.300 -0.307 0.000 1.264 38 D CA -0.547 53.346 54.000 -0.177 0.000 0.788 38 D CB 2.350 42.998 40.800 -0.254 0.000 1.324 38 D HN 0.325 nan 8.370 nan 0.000 0.424 39 S N 0.243 115.663 115.700 -0.467 0.000 2.472 39 S HA 0.751 5.223 4.470 0.004 0.000 0.303 39 S C -1.403 172.841 174.600 -0.593 0.000 1.099 39 S CA -0.370 57.613 58.200 -0.362 0.000 1.077 39 S CB 0.316 63.390 63.200 -0.210 0.000 1.031 39 S HN 0.277 nan 8.310 nan 0.000 0.487 40 Y N 1.661 121.926 120.300 -0.058 0.000 2.576 40 Y HA 0.621 5.173 4.550 0.003 0.000 0.346 40 Y C 0.363 176.218 175.900 -0.075 0.000 1.018 40 Y CA -1.122 56.938 58.100 -0.068 0.000 1.050 40 Y CB 1.528 39.941 38.460 -0.077 0.000 1.280 40 Y HN 0.445 nan 8.280 nan 0.000 0.474 41 R N 1.139 121.687 120.500 0.080 0.000 2.740 41 R HA 0.704 5.046 4.340 0.004 0.000 0.282 41 R C -1.434 174.861 176.300 -0.007 0.000 0.969 41 R CA -1.338 54.772 56.100 0.017 0.000 0.918 41 R CB 2.402 32.698 30.300 -0.006 0.000 1.175 41 R HN 0.515 nan 8.270 nan 0.000 0.464 42 K N 1.494 121.882 120.400 -0.019 0.000 2.553 42 K HA 0.120 4.443 4.320 0.004 0.000 0.250 42 K C -1.647 174.947 176.600 -0.010 0.000 0.953 42 K CA -0.500 55.767 56.287 -0.033 0.000 0.800 42 K CB 2.015 34.471 32.500 -0.074 0.000 1.243 42 K HN 0.517 nan 8.250 nan 0.000 0.435 43 Q N 3.603 123.396 119.800 -0.012 0.000 2.278 43 Q HA 0.643 4.985 4.340 0.004 0.000 0.257 43 Q C -1.536 174.454 176.000 -0.017 0.000 0.928 43 Q CA -0.698 55.100 55.803 -0.008 0.000 0.932 43 Q CB 1.599 30.330 28.738 -0.012 0.000 1.221 43 Q HN 0.507 nan 8.270 nan 0.000 0.434 44 V N 3.995 123.890 119.914 -0.033 0.000 3.048 44 V HA 0.416 4.538 4.120 0.004 0.000 0.303 44 V C -1.375 174.647 176.094 -0.120 0.000 1.214 44 V CA -0.720 61.532 62.300 -0.079 0.000 0.984 44 V CB 2.643 34.407 31.823 -0.099 0.000 1.054 44 V HN 0.618 nan 8.190 nan 0.000 0.430 45 V N 6.869 126.703 119.914 -0.133 0.000 2.406 45 V HA 0.511 4.633 4.120 0.004 0.000 0.272 45 V C -0.070 175.890 176.094 -0.224 0.000 1.043 45 V CA -0.073 62.150 62.300 -0.129 0.000 0.915 45 V CB 1.090 32.866 31.823 -0.079 0.000 0.988 45 V HN 0.609 nan 8.190 nan 0.000 0.466 46 I N 4.306 124.751 120.570 -0.207 0.000 2.439 46 I HA 0.412 4.584 4.170 0.004 0.000 0.283 46 I C -0.338 175.705 176.117 -0.124 0.000 1.023 46 I CA -0.536 60.611 61.300 -0.254 0.000 1.100 46 I CB 1.598 39.393 38.000 -0.343 0.000 1.238 46 I HN 0.595 nan 8.210 nan 0.000 0.445 47 D N 5.232 125.576 120.400 -0.093 0.000 2.723 47 D HA -0.196 4.446 4.640 0.004 0.000 0.236 47 D C 1.146 177.427 176.300 -0.031 0.000 1.138 47 D CA 1.553 55.526 54.000 -0.045 0.000 0.676 47 D CB -1.082 39.701 40.800 -0.028 0.000 1.069 47 D HN 1.150 nan 8.370 nan 0.000 0.430 48 G N -0.037 108.739 108.800 -0.039 0.000 2.205 48 G HA2 -0.369 3.593 3.960 0.004 0.000 0.261 48 G HA3 -0.369 3.593 3.960 0.004 0.000 0.261 48 G C 0.107 174.996 174.900 -0.019 0.000 0.980 48 G CA 0.600 45.685 45.100 -0.025 0.000 0.632 48 G HN 0.650 nan 8.290 nan 0.000 0.533 49 E N 1.324 121.513 120.200 -0.019 0.000 2.174 49 E HA 0.508 4.861 4.350 0.004 0.000 0.282 49 E C -0.225 176.372 176.600 -0.004 0.000 0.992 49 E CA -0.296 56.106 56.400 0.003 0.000 0.803 49 E CB 0.529 30.250 29.700 0.035 0.000 1.090 49 E HN 0.104 nan 8.360 nan 0.000 0.396 50 T N 4.432 118.988 114.554 0.003 0.000 2.752 50 T HA 0.173 4.526 4.350 0.004 0.000 0.295 50 T C -0.385 174.335 174.700 0.033 0.000 0.923 50 T CA -0.336 61.764 62.100 -0.000 0.000 1.112 50 T CB -0.151 68.714 68.868 -0.005 0.000 0.884 50 T HN 0.410 nan 8.240 nan 0.000 0.525 51 C N 4.100 123.422 119.300 0.038 0.000 2.435 51 C HA 0.713 5.175 4.460 0.004 0.000 0.333 51 C C 0.055 175.094 174.990 0.083 0.000 1.202 51 C CA -1.084 58.006 59.018 0.121 0.000 1.830 51 C CB 0.697 28.532 27.740 0.158 0.000 2.326 51 C HN 0.827 nan 8.230 nan 0.000 0.507 52 L N 3.542 124.829 121.223 0.107 0.000 2.316 52 L HA 0.596 4.938 4.340 0.004 0.000 0.280 52 L C -0.834 176.106 176.870 0.117 0.000 1.006 52 L CA -0.035 54.845 54.840 0.068 0.000 0.836 52 L CB 0.432 42.505 42.059 0.024 0.000 1.221 52 L HN 0.605 nan 8.230 nan 0.000 0.418 53 L N 4.683 125.963 121.223 0.094 0.000 2.260 53 L HA 0.422 4.764 4.340 0.004 0.000 0.289 53 L C -0.606 176.295 176.870 0.051 0.000 1.057 53 L CA -0.546 54.355 54.840 0.101 0.000 0.811 53 L CB 0.795 42.893 42.059 0.064 0.000 1.184 53 L HN 0.509 nan 8.230 nan 0.000 0.429 54 D N 5.289 125.722 120.400 0.054 0.000 2.317 54 D HA 0.452 5.094 4.640 0.004 0.000 0.234 54 D C -0.168 176.147 176.300 0.025 0.000 1.112 54 D CA 0.073 54.086 54.000 0.023 0.000 0.840 54 D CB 1.993 42.796 40.800 0.005 0.000 1.078 54 D HN 0.290 nan 8.370 nan 0.000 0.486 55 I N 2.533 123.125 120.570 0.038 0.000 2.389 55 I HA 0.198 4.370 4.170 0.004 0.000 0.288 55 I C -0.428 175.736 176.117 0.079 0.000 0.999 55 I CA -0.958 60.381 61.300 0.065 0.000 1.129 55 I CB 1.774 39.805 38.000 0.052 0.000 1.288 55 I HN 0.052 nan 8.210 nan 0.000 0.444 56 L N 6.514 127.739 121.223 0.003 0.000 2.265 56 L HA 0.401 4.743 4.340 0.004 0.000 0.289 56 L C -0.445 176.418 176.870 -0.012 0.000 1.033 56 L CA -0.040 54.751 54.840 -0.081 0.000 0.814 56 L CB 0.926 42.825 42.059 -0.267 0.000 1.203 56 L HN 0.473 nan 8.230 nan 0.000 0.423 57 D N 3.425 123.866 120.400 0.069 0.000 2.411 57 D HA 0.242 4.884 4.640 0.004 0.000 0.225 57 D C -0.030 176.291 176.300 0.035 0.000 1.156 57 D CA -0.187 53.873 54.000 0.100 0.000 0.874 57 D CB 0.712 41.645 40.800 0.221 0.000 1.034 57 D HN 0.635 nan 8.370 nan 0.000 0.502 58 T N 0.602 115.166 114.554 0.017 0.000 2.847 58 T HA 0.697 5.049 4.350 0.004 0.000 0.279 58 T C 0.524 175.266 174.700 0.070 0.000 0.984 58 T CA -0.898 61.225 62.100 0.039 0.000 0.988 58 T CB 1.415 70.334 68.868 0.085 0.000 1.040 58 T HN 0.371 nan 8.240 nan 0.000 0.528 59 A N 0.707 123.587 122.820 0.100 0.000 2.304 59 A HA 0.704 5.026 4.320 0.004 0.000 0.271 59 A C 1.016 178.677 177.584 0.127 0.000 1.091 59 A CA -0.349 51.748 52.037 0.100 0.000 0.812 59 A CB -0.387 18.674 19.000 0.101 0.000 1.056 59 A HN 1.296 nan 8.150 nan 0.000 0.489 60 G N -0.770 108.107 108.800 0.129 0.000 2.630 60 G HA2 0.245 4.207 3.960 0.004 0.000 0.236 60 G HA3 0.245 4.207 3.960 0.004 0.000 0.236 60 G C 0.543 175.588 174.900 0.241 0.000 1.248 60 G CA -0.104 45.117 45.100 0.203 0.000 0.844 60 G HN 0.835 nan 8.290 nan 0.000 0.588 61 Q N -0.251 119.755 119.800 0.345 0.000 2.308 61 Q HA -0.164 4.178 4.340 0.004 0.000 0.209 61 Q C 2.388 178.451 176.000 0.104 0.000 0.985 61 Q CA 1.616 57.511 55.803 0.154 0.000 0.881 61 Q CB 0.077 28.772 28.738 -0.072 0.000 0.917 61 Q HN 0.804 nan 8.270 nan 0.000 0.443 62 E N 0.709 120.982 120.200 0.122 0.000 2.077 62 E HA -0.108 4.244 4.350 0.004 0.000 0.193 62 E C 0.352 177.017 176.600 0.108 0.000 0.989 62 E CA 0.876 57.335 56.400 0.099 0.000 0.800 62 E CB -0.208 29.550 29.700 0.096 0.000 0.746 62 E HN 0.373 nan 8.360 nan 0.000 0.452 63 E N 0.344 120.615 120.200 0.118 0.000 2.313 63 E HA 0.141 4.494 4.350 0.004 0.000 0.272 63 E C -1.025 175.668 176.600 0.154 0.000 1.038 63 E CA -0.545 55.933 56.400 0.130 0.000 0.863 63 E CB 0.835 30.602 29.700 0.111 0.000 1.060 63 E HN 0.058 nan 8.360 nan 0.000 0.402 64 Y N 1.443 121.775 120.300 0.053 0.000 2.335 64 Y HA 0.124 4.676 4.550 0.003 0.000 0.331 64 Y C -0.287 175.646 175.900 0.056 0.000 1.094 64 Y CA 0.074 58.201 58.100 0.046 0.000 1.253 64 Y CB 0.992 39.470 38.460 0.029 0.000 1.203 64 Y HN 0.235 nan 8.280 nan 0.000 0.508 65 S N 5.050 120.330 115.700 -0.699 0.000 2.733 65 S HA 0.583 5.055 4.470 0.004 0.000 0.294 65 S C 0.481 174.600 174.600 -0.803 0.000 1.149 65 S CA -0.162 57.725 58.200 -0.522 0.000 1.034 65 S CB 0.738 63.858 63.200 -0.133 0.000 1.015 65 S HN 1.033 nan 8.310 nan 0.000 0.486 66 A N 5.249 127.680 122.820 -0.647 0.000 1.948 66 A HA -0.064 4.258 4.320 0.004 0.000 0.220 66 A C 1.744 179.132 177.584 -0.327 0.000 1.177 66 A CA 1.562 53.375 52.037 -0.373 0.000 0.636 66 A CB -0.508 18.446 19.000 -0.077 0.000 0.815 66 A HN 0.834 nan 8.150 nan 0.000 0.449 67 M N -1.665 117.673 119.600 -0.437 0.000 2.494 67 M HA 0.123 4.606 4.480 0.004 0.000 0.232 67 M C 1.839 177.649 176.300 -0.815 0.000 1.137 67 M CA 0.029 54.944 55.300 -0.643 0.000 1.012 67 M CB 0.050 32.152 32.600 -0.830 0.000 1.567 67 M HN 0.448 nan 8.290 nan 0.000 0.486 68 R N 1.094 121.310 120.500 -0.474 0.000 2.083 68 R HA -0.190 4.153 4.340 0.004 0.000 0.237 68 R C 1.229 177.499 176.300 -0.051 0.000 1.137 68 R CA 1.997 58.002 56.100 -0.158 0.000 0.951 68 R CB -0.022 30.248 30.300 -0.050 0.000 0.851 68 R HN 0.277 nan 8.270 nan 0.000 0.434 69 D N -0.010 120.338 120.400 -0.086 0.000 2.104 69 D HA -0.166 4.476 4.640 0.004 0.000 0.194 69 D C 2.059 178.360 176.300 0.001 0.000 0.994 69 D CA 1.076 55.062 54.000 -0.023 0.000 0.830 69 D CB -0.166 40.614 40.800 -0.033 0.000 0.959 69 D HN 0.192 nan 8.370 nan 0.000 0.452 70 Q N -0.403 119.356 119.800 -0.068 0.000 2.167 70 Q HA -0.088 4.254 4.340 0.004 0.000 0.202 70 Q C 2.257 178.316 176.000 0.099 0.000 0.970 70 Q CA 0.786 56.578 55.803 -0.019 0.000 0.855 70 Q CB -0.571 28.125 28.738 -0.069 0.000 0.911 70 Q HN 0.624 nan 8.270 nan 0.000 0.438 71 Y N -0.094 120.237 120.300 0.052 0.000 2.128 71 Y HA -0.227 4.325 4.550 0.004 0.000 0.284 71 Y C 2.425 178.410 175.900 0.142 0.000 1.154 71 Y CA 0.688 58.832 58.100 0.073 0.000 1.149 71 Y CB -0.159 38.346 38.460 0.075 0.000 0.976 71 Y HN 0.107 nan 8.280 nan 0.000 0.505 72 M N -0.718 119.094 119.600 0.353 0.000 2.200 72 M HA -0.182 4.300 4.480 0.004 0.000 0.265 72 M C 2.148 178.645 176.300 0.329 0.000 1.066 72 M CA 1.241 56.785 55.300 0.407 0.000 1.127 72 M CB -0.164 32.571 32.600 0.225 0.000 1.379 72 M HN 0.120 nan 8.290 nan 0.000 0.420 73 R N -0.243 120.370 120.500 0.188 0.000 2.081 73 R HA -0.069 4.274 4.340 0.004 0.000 0.235 73 R C 2.102 178.483 176.300 0.135 0.000 1.131 73 R CA 1.698 57.879 56.100 0.135 0.000 0.960 73 R CB -1.486 28.862 30.300 0.080 0.000 0.856 73 R HN 0.363 nan 8.270 nan 0.000 0.436 74 T N 0.463 115.097 114.554 0.133 0.000 2.777 74 T HA -0.020 4.332 4.350 0.004 0.000 0.266 74 T C 1.136 175.871 174.700 0.058 0.000 1.040 74 T CA 1.101 63.257 62.100 0.092 0.000 1.141 74 T CB -0.510 68.417 68.868 0.099 0.000 0.868 74 T HN 0.421 nan 8.240 nan 0.000 0.444 75 G N 1.113 109.944 108.800 0.051 0.000 2.265 75 G HA2 0.044 4.006 3.960 0.004 0.000 0.240 75 G HA3 0.044 4.006 3.960 0.004 0.000 0.240 75 G C 0.347 175.164 174.900 -0.138 0.000 1.270 75 G CA -0.244 44.744 45.100 -0.186 0.000 0.901 75 G HN 0.473 nan 8.290 nan 0.000 0.507 76 E N 1.280 121.377 120.200 -0.172 0.000 2.364 76 E HA 0.197 4.549 4.350 0.004 0.000 0.196 76 E C 1.244 177.798 176.600 -0.075 0.000 0.990 76 E CA 0.480 56.849 56.400 -0.051 0.000 0.886 76 E CB 0.675 30.388 29.700 0.021 0.000 0.866 76 E HN 0.570 nan 8.360 nan 0.000 0.493 77 G N 0.402 109.031 108.800 -0.286 0.000 2.718 77 G HA2 0.543 4.505 3.960 0.004 0.000 0.295 77 G HA3 0.543 4.505 3.960 0.004 0.000 0.295 77 G C -1.606 173.032 174.900 -0.437 0.000 1.421 77 G CA -0.725 44.282 45.100 -0.155 0.000 0.902 77 G HN -0.026 nan 8.290 nan 0.000 0.501 78 F N 0.533 120.484 119.950 0.003 0.000 2.539 78 F HA 0.472 5.001 4.527 0.004 0.000 0.318 78 F C 0.191 175.970 175.800 -0.034 0.000 1.135 78 F CA -0.838 57.160 58.000 -0.004 0.000 0.915 78 F CB 2.442 41.445 39.000 0.006 0.000 1.176 78 F HN 0.067 nan 8.300 nan 0.000 0.440 79 L N 3.625 124.879 121.223 0.052 0.000 2.260 79 L HA 0.317 4.659 4.340 0.004 0.000 0.289 79 L C -0.814 176.065 176.870 0.014 0.000 1.057 79 L CA -0.408 54.404 54.840 -0.047 0.000 0.811 79 L CB 0.722 42.633 42.059 -0.246 0.000 1.184 79 L HN 0.709 nan 8.230 nan 0.000 0.429 80 C N 4.629 123.961 119.300 0.055 0.000 2.200 80 C HA 0.397 4.859 4.460 0.004 0.000 0.328 80 C C 0.538 175.582 174.990 0.090 0.000 1.148 80 C CA -0.806 58.252 59.018 0.067 0.000 1.624 80 C CB 0.140 27.960 27.740 0.134 0.000 2.167 80 C HN 0.427 nan 8.230 nan 0.000 0.484 81 V N 5.169 125.086 119.914 0.005 0.000 2.472 81 V HA 0.659 4.781 4.120 0.004 0.000 0.290 81 V C -0.087 176.075 176.094 0.114 0.000 1.037 81 V CA -0.297 61.998 62.300 -0.009 0.000 0.908 81 V CB 0.942 32.709 31.823 -0.094 0.000 0.985 81 V HN 0.772 nan 8.190 nan 0.000 0.454 82 F N 2.119 122.103 119.950 0.058 0.000 2.664 82 F HA 0.994 5.523 4.527 0.004 0.000 0.329 82 F C -0.149 175.696 175.800 0.076 0.000 1.090 82 F CA -1.431 56.625 58.000 0.094 0.000 0.978 82 F CB 1.628 40.752 39.000 0.207 0.000 1.378 82 F HN 0.548 nan 8.300 nan 0.000 0.495 83 A N 1.420 124.344 122.820 0.174 0.000 2.318 83 A HA 0.583 4.906 4.320 0.004 0.000 0.324 83 A C 0.435 178.114 177.584 0.158 0.000 1.170 83 A CA -0.588 51.461 52.037 0.021 0.000 0.810 83 A CB 0.410 19.441 19.000 0.052 0.000 1.198 83 A HN 1.088 nan 8.150 nan 0.000 0.484 84 I N 0.833 121.412 120.570 0.014 0.000 3.010 84 I HA -0.106 4.066 4.170 0.004 0.000 0.271 84 I C 1.032 177.201 176.117 0.086 0.000 1.293 84 I CA 1.583 62.950 61.300 0.111 0.000 1.452 84 I CB -0.445 37.571 38.000 0.027 0.000 1.082 84 I HN 0.551 nan 8.210 nan 0.000 0.484 85 N N 0.593 119.336 118.700 0.071 0.000 2.238 85 N HA 0.060 4.802 4.740 0.004 0.000 0.222 85 N C -0.286 175.268 175.510 0.074 0.000 1.133 85 N CA -0.063 53.020 53.050 0.054 0.000 0.854 85 N CB -0.304 38.202 38.487 0.030 0.000 1.041 85 N HN 0.418 nan 8.380 nan 0.000 0.510 86 N N 0.064 118.836 118.700 0.120 0.000 2.640 86 N HA 0.194 4.936 4.740 0.004 0.000 0.262 86 N C -0.041 175.572 175.510 0.172 0.000 1.174 86 N CA -0.159 52.969 53.050 0.131 0.000 0.791 86 N CB 1.159 39.726 38.487 0.134 0.000 1.279 86 N HN -0.135 nan 8.380 nan 0.000 0.535 87 T N 1.286 115.916 114.554 0.126 0.000 2.720 87 T HA -0.160 4.193 4.350 0.004 0.000 0.268 87 T C 1.565 176.362 174.700 0.162 0.000 1.037 87 T CA 1.364 63.546 62.100 0.137 0.000 1.144 87 T CB 0.104 69.025 68.868 0.089 0.000 0.864 87 T HN 0.363 nan 8.240 nan 0.000 0.444 88 K N 1.879 122.354 120.400 0.126 0.000 2.063 88 K HA -0.104 4.218 4.320 0.004 0.000 0.208 88 K C 2.505 179.188 176.600 0.137 0.000 1.048 88 K CA 1.953 58.307 56.287 0.111 0.000 0.928 88 K CB -0.744 31.811 32.500 0.091 0.000 0.713 88 K HN 0.422 nan 8.250 nan 0.000 0.442 89 S N -0.597 115.213 115.700 0.182 0.000 2.382 89 S HA -0.174 4.298 4.470 0.004 0.000 0.228 89 S C 2.106 176.854 174.600 0.247 0.000 1.027 89 S CA 1.078 59.417 58.200 0.233 0.000 0.991 89 S CB -0.811 62.547 63.200 0.263 0.000 0.823 89 S HN 0.416 nan 8.310 nan 0.000 0.469 90 F N 2.184 122.131 119.950 -0.006 0.000 2.128 90 F HA 0.043 4.573 4.527 0.004 0.000 0.295 90 F C 2.432 178.097 175.800 -0.225 0.000 1.100 90 F CA 1.588 59.376 58.000 -0.353 0.000 1.260 90 F CB -0.151 38.523 39.000 -0.542 0.000 1.009 90 F HN 0.201 nan 8.300 nan 0.000 0.476 91 E N -0.010 120.109 120.200 -0.134 0.000 2.153 91 E HA -0.227 4.125 4.350 0.004 0.000 0.194 91 E C 1.530 178.078 176.600 -0.087 0.000 0.988 91 E CA 1.273 57.577 56.400 -0.159 0.000 0.811 91 E CB -0.193 29.504 29.700 -0.005 0.000 0.746 91 E HN 0.414 nan 8.360 nan 0.000 0.466 92 D N 0.466 120.872 120.400 0.010 0.000 2.309 92 D HA -0.119 4.524 4.640 0.004 0.000 0.212 92 D C 1.692 178.081 176.300 0.149 0.000 0.968 92 D CA 0.423 54.479 54.000 0.093 0.000 0.882 92 D CB -0.004 40.933 40.800 0.228 0.000 0.918 92 D HN 0.137 nan 8.370 nan 0.000 0.503 93 I N 1.029 121.620 120.570 0.035 0.000 2.151 93 I HA -0.278 3.895 4.170 0.004 0.000 0.243 93 I C 2.184 178.333 176.117 0.053 0.000 1.080 93 I CA 1.375 62.712 61.300 0.062 0.000 1.339 93 I CB -1.036 36.870 38.000 -0.156 0.000 1.039 93 I HN 0.222 nan 8.210 nan 0.000 0.409 94 H N 1.156 120.231 119.070 0.007 0.000 2.353 94 H HA -0.177 4.381 4.556 0.004 0.000 0.298 94 H C 2.255 177.541 175.328 -0.069 0.000 1.103 94 H CA 1.419 57.461 56.048 -0.010 0.000 1.293 94 H CB -0.082 29.657 29.762 -0.038 0.000 1.372 94 H HN 0.448 nan 8.280 nan 0.000 0.501 95 Q N 0.077 119.888 119.800 0.018 0.000 2.079 95 Q HA -0.127 4.215 4.340 0.004 0.000 0.200 95 Q C 2.306 178.164 176.000 -0.238 0.000 0.974 95 Q CA 1.004 56.718 55.803 -0.150 0.000 0.840 95 Q CB -0.705 27.878 28.738 -0.259 0.000 0.898 95 Q HN 0.582 nan 8.270 nan 0.000 0.430 96 Y N 0.925 121.211 120.300 -0.024 0.000 2.181 96 Y HA -0.146 4.406 4.550 0.004 0.000 0.288 96 Y C 2.667 178.495 175.900 -0.120 0.000 1.146 96 Y CA 1.365 59.436 58.100 -0.048 0.000 1.164 96 Y CB -0.305 38.150 38.460 -0.009 0.000 0.982 96 Y HN 0.060 nan 8.280 nan 0.000 0.515 97 R N 0.321 120.809 120.500 -0.020 0.000 2.092 97 R HA -0.137 4.206 4.340 0.004 0.000 0.231 97 R C 1.971 178.168 176.300 -0.172 0.000 1.119 97 R CA 1.297 57.291 56.100 -0.176 0.000 0.970 97 R CB 0.031 30.111 30.300 -0.366 0.000 0.864 97 R HN 0.201 nan 8.270 nan 0.000 0.440 98 E N 0.474 120.602 120.200 -0.120 0.000 2.106 98 E HA -0.238 4.114 4.350 0.004 0.000 0.192 98 E C 1.791 178.325 176.600 -0.110 0.000 0.984 98 E CA 1.045 57.380 56.400 -0.108 0.000 0.806 98 E CB -0.127 29.522 29.700 -0.085 0.000 0.750 98 E HN 0.483 nan 8.360 nan 0.000 0.458 99 Q N 0.371 120.102 119.800 -0.115 0.000 2.050 99 Q HA -0.137 4.205 4.340 0.004 0.000 0.202 99 Q C 2.322 178.250 176.000 -0.121 0.000 0.980 99 Q CA 1.253 56.996 55.803 -0.101 0.000 0.840 99 Q CB -0.096 28.589 28.738 -0.088 0.000 0.898 99 Q HN 0.243 nan 8.270 nan 0.000 0.424 100 I N 0.677 121.132 120.570 -0.191 0.000 2.226 100 I HA -0.296 3.876 4.170 0.004 0.000 0.245 100 I C 2.578 178.562 176.117 -0.220 0.000 1.100 100 I CA 1.356 62.464 61.300 -0.319 0.000 1.374 100 I CB -0.341 37.292 38.000 -0.612 0.000 1.057 100 I HN 0.210 nan 8.210 nan 0.000 0.413 101 K N 1.362 121.656 120.400 -0.175 0.000 2.097 101 K HA -0.222 4.101 4.320 0.004 0.000 0.205 101 K C 2.384 178.936 176.600 -0.080 0.000 1.050 101 K CA 1.314 57.530 56.287 -0.119 0.000 0.938 101 K CB -0.070 32.363 32.500 -0.112 0.000 0.718 101 K HN 0.160 nan 8.250 nan 0.000 0.442 102 R N 0.388 120.842 120.500 -0.077 0.000 2.066 102 R HA -0.092 4.251 4.340 0.004 0.000 0.232 102 R C 2.020 178.297 176.300 -0.039 0.000 1.131 102 R CA 1.521 57.590 56.100 -0.052 0.000 0.955 102 R CB -0.142 30.128 30.300 -0.050 0.000 0.851 102 R HN 0.075 nan 8.270 nan 0.000 0.432 103 V N 1.323 121.211 119.914 -0.044 0.000 2.323 103 V HA -0.164 3.958 4.120 0.004 0.000 0.244 103 V C 1.943 178.033 176.094 -0.007 0.000 1.041 103 V CA 1.867 64.155 62.300 -0.020 0.000 1.025 103 V CB -0.305 31.512 31.823 -0.010 0.000 0.656 103 V HN 0.349 nan 8.190 nan 0.000 0.451 104 K N -0.536 119.851 120.400 -0.021 0.000 2.400 104 K HA 0.026 4.349 4.320 0.004 0.000 0.194 104 K C 0.559 177.161 176.600 0.004 0.000 1.033 104 K CA 0.559 56.849 56.287 0.005 0.000 1.021 104 K CB -0.011 32.492 32.500 0.006 0.000 0.808 104 K HN 0.411 nan 8.250 nan 0.000 0.505 105 D N 1.471 121.864 120.400 -0.012 0.000 2.697 105 D HA -0.159 4.483 4.640 0.004 0.000 0.238 105 D C -1.311 174.991 176.300 0.002 0.000 1.152 105 D CA 0.797 54.793 54.000 -0.006 0.000 0.666 105 D CB -0.993 39.809 40.800 0.003 0.000 1.037 105 D HN 0.170 nan 8.370 nan 0.000 0.423 106 S N -0.296 115.400 115.700 -0.007 0.000 2.535 106 S HA 0.389 4.861 4.470 0.004 0.000 0.272 106 S C -0.013 174.583 174.600 -0.007 0.000 1.149 106 S CA -0.532 57.673 58.200 0.010 0.000 0.888 106 S CB 1.580 64.802 63.200 0.036 0.000 1.110 106 S HN 0.017 nan 8.310 nan 0.000 0.463 107 D N 1.557 121.964 120.400 0.011 0.000 2.354 107 D HA 0.126 4.768 4.640 0.004 0.000 0.209 107 D C -0.227 176.089 176.300 0.026 0.000 1.015 107 D CA 0.407 54.409 54.000 0.004 0.000 0.867 107 D CB 0.319 41.128 40.800 0.015 0.000 0.933 107 D HN 0.549 nan 8.370 nan 0.000 0.520 108 D N 0.770 121.209 120.400 0.065 0.000 2.980 108 D HA 0.089 4.732 4.640 0.004 0.000 0.333 108 D C -0.669 175.686 176.300 0.092 0.000 1.356 108 D CA -0.266 53.810 54.000 0.126 0.000 0.847 108 D CB 0.399 41.324 40.800 0.208 0.000 1.122 108 D HN -0.242 nan 8.370 nan 0.000 0.475 109 V N 2.193 122.110 119.914 0.006 0.000 2.530 109 V HA 0.292 4.414 4.120 0.004 0.000 0.282 109 V C -1.868 174.225 176.094 -0.001 0.000 1.048 109 V CA -1.435 60.842 62.300 -0.038 0.000 0.997 109 V CB 1.196 33.006 31.823 -0.022 0.000 0.987 109 V HN 0.192 nan 8.190 nan 0.000 0.477 110 P HA 0.256 nan 4.420 nan 0.000 0.266 110 P C -0.512 176.871 177.300 0.138 0.000 1.215 110 P CA 0.527 63.651 63.100 0.040 0.000 0.763 110 P CB 0.257 31.957 31.700 -0.001 0.000 0.806 111 M N 1.673 121.346 119.600 0.121 0.000 2.569 111 M HA 0.502 4.984 4.480 0.004 0.000 0.279 111 M C -1.228 175.138 176.300 0.110 0.000 1.253 111 M CA -1.075 54.310 55.300 0.142 0.000 0.867 111 M CB 2.573 35.254 32.600 0.135 0.000 1.727 111 M HN -0.157 nan 8.290 nan 0.000 0.467 112 V N 2.103 122.072 119.914 0.092 0.000 2.638 112 V HA 0.437 4.559 4.120 0.004 0.000 0.306 112 V C -1.071 175.092 176.094 0.114 0.000 1.052 112 V CA -0.783 61.562 62.300 0.075 0.000 0.885 112 V CB 2.161 33.974 31.823 -0.015 0.000 0.999 112 V HN 0.680 nan 8.190 nan 0.000 0.424 113 L N 6.373 127.721 121.223 0.209 0.000 2.319 113 L HA 0.559 4.901 4.340 0.004 0.000 0.280 113 L C -0.384 176.648 176.870 0.268 0.000 1.099 113 L CA 0.530 55.569 54.840 0.332 0.000 0.828 113 L CB 1.241 43.584 42.059 0.473 0.000 1.150 113 L HN 0.468 nan 8.230 nan 0.000 0.442 114 V N 4.879 124.889 119.914 0.159 0.000 2.407 114 V HA 0.550 4.673 4.120 0.004 0.000 0.291 114 V C 0.542 176.427 176.094 -0.347 0.000 1.018 114 V CA -0.481 61.747 62.300 -0.121 0.000 0.842 114 V CB 1.398 33.100 31.823 -0.201 0.000 0.996 114 V HN 0.891 nan 8.190 nan 0.000 0.426 115 G N 3.152 111.649 108.800 -0.505 0.000 2.571 115 G HA2 0.359 4.322 3.960 0.004 0.000 0.327 115 G HA3 0.359 4.322 3.960 0.004 0.000 0.327 115 G C -0.281 174.288 174.900 -0.553 0.000 1.008 115 G CA -0.287 44.239 45.100 -0.956 0.000 1.136 115 G HN 0.616 nan 8.290 nan 0.000 0.444 116 N N 1.271 119.675 118.700 -0.495 0.000 2.413 116 N HA 0.280 5.023 4.740 0.004 0.000 0.266 116 N C 0.725 176.122 175.510 -0.188 0.000 1.238 116 N CA -0.487 52.401 53.050 -0.270 0.000 0.972 116 N CB 0.471 38.837 38.487 -0.202 0.000 1.210 116 N HN 0.492 nan 8.380 nan 0.000 0.547 117 K N -0.714 119.613 120.400 -0.122 0.000 3.192 117 K HA -0.186 4.136 4.320 0.004 0.000 0.278 117 K C 0.751 177.309 176.600 -0.070 0.000 1.164 117 K CA 0.774 57.015 56.287 -0.077 0.000 0.816 117 K CB -2.714 29.755 32.500 -0.052 0.000 1.256 117 K HN 0.680 nan 8.250 nan 0.000 0.497 118 C N -0.582 118.665 119.300 -0.088 0.000 2.511 118 C HA -0.019 4.444 4.460 0.004 0.000 0.277 118 C C 2.006 176.967 174.990 -0.049 0.000 1.451 118 C CA 0.548 59.524 59.018 -0.071 0.000 1.735 118 C CB -0.553 27.133 27.740 -0.090 0.000 1.704 118 C HN 0.581 nan 8.230 nan 0.000 0.571 119 D N 1.251 121.623 120.400 -0.046 0.000 2.312 119 D HA -0.048 4.594 4.640 0.004 0.000 0.211 119 D C 0.679 176.964 176.300 -0.025 0.000 0.964 119 D CA 0.457 54.437 54.000 -0.034 0.000 0.877 119 D CB -0.221 40.560 40.800 -0.032 0.000 0.924 119 D HN 0.547 nan 8.370 nan 0.000 0.515 120 L N 0.761 121.969 121.223 -0.024 0.000 2.326 120 L HA 0.324 4.666 4.340 0.004 0.000 0.278 120 L C 1.575 178.438 176.870 -0.012 0.000 1.092 120 L CA -0.570 54.261 54.840 -0.015 0.000 0.810 120 L CB 1.665 43.716 42.059 -0.012 0.000 1.153 120 L HN -0.101 nan 8.230 nan 0.000 0.439 121 A N 3.066 125.881 122.820 -0.009 0.000 2.016 121 A HA 0.081 4.403 4.320 0.004 0.000 0.217 121 A C 1.568 179.150 177.584 -0.003 0.000 1.162 121 A CA 1.004 53.037 52.037 -0.006 0.000 0.662 121 A CB -0.210 18.787 19.000 -0.006 0.000 0.812 121 A HN 0.762 nan 8.150 nan 0.000 0.450 122 A N 0.601 123.420 122.820 -0.001 0.000 3.029 122 A HA 0.340 4.662 4.320 0.004 0.000 0.251 122 A C 0.692 178.279 177.584 0.005 0.000 1.749 122 A CA -0.376 51.662 52.037 0.003 0.000 1.386 122 A CB -0.839 18.164 19.000 0.005 0.000 1.043 122 A HN 0.488 nan 8.150 nan 0.000 0.638 123 R N 0.590 121.091 120.500 0.002 0.000 2.389 123 R HA 0.253 4.595 4.340 0.004 0.000 0.295 123 R C 0.849 177.149 176.300 0.000 0.000 1.075 123 R CA 0.835 56.937 56.100 0.004 0.000 1.005 123 R CB 0.524 30.823 30.300 -0.001 0.000 0.987 123 R HN 0.443 nan 8.270 nan 0.000 0.452 124 T N -0.392 114.164 114.554 0.004 0.000 2.975 124 T HA 0.165 4.518 4.350 0.004 0.000 0.257 124 T C 0.162 174.834 174.700 -0.047 0.000 1.003 124 T CA -0.220 61.876 62.100 -0.007 0.000 0.932 124 T CB 0.522 69.399 68.868 0.015 0.000 1.087 124 T HN 0.220 nan 8.240 nan 0.000 0.512 125 V N 3.138 123.013 119.914 -0.065 0.000 2.334 125 V HA 0.448 4.570 4.120 0.004 0.000 0.281 125 V C -0.443 175.558 176.094 -0.155 0.000 1.016 125 V CA -1.086 61.090 62.300 -0.208 0.000 0.832 125 V CB 1.398 33.022 31.823 -0.332 0.000 0.999 125 V HN 0.285 nan 8.190 nan 0.000 0.439 126 E N 2.352 122.448 120.200 -0.173 0.000 2.383 126 E HA 0.227 4.579 4.350 0.004 0.000 0.264 126 E C 1.223 177.754 176.600 -0.115 0.000 1.050 126 E CA -0.074 56.264 56.400 -0.104 0.000 0.896 126 E CB 1.249 30.899 29.700 -0.084 0.000 0.982 126 E HN 0.596 nan 8.360 nan 0.000 0.424 127 S N 2.481 118.170 115.700 -0.018 0.000 2.374 127 S HA -0.240 4.232 4.470 0.004 0.000 0.227 127 S C 1.678 176.241 174.600 -0.062 0.000 1.037 127 S CA 1.754 59.986 58.200 0.053 0.000 1.024 127 S CB -0.158 63.125 63.200 0.139 0.000 0.861 127 S HN 0.536 nan 8.310 nan 0.000 0.456 128 R N 1.425 121.889 120.500 -0.061 0.000 2.096 128 R HA -0.081 4.261 4.340 0.004 0.000 0.235 128 R C 2.030 178.258 176.300 -0.120 0.000 1.127 128 R CA 1.470 57.528 56.100 -0.070 0.000 0.968 128 R CB -0.555 29.720 30.300 -0.042 0.000 0.861 128 R HN 0.421 nan 8.270 nan 0.000 0.440 129 Q N 0.858 120.560 119.800 -0.163 0.000 2.084 129 Q HA -0.054 4.288 4.340 0.004 0.000 0.202 129 Q C 2.355 178.237 176.000 -0.197 0.000 0.978 129 Q CA 1.815 57.514 55.803 -0.172 0.000 0.844 129 Q CB -0.130 28.461 28.738 -0.245 0.000 0.898 129 Q HN 0.554 nan 8.270 nan 0.000 0.426 130 A N 0.656 123.224 122.820 -0.420 0.000 1.929 130 A HA -0.205 4.117 4.320 0.004 0.000 0.216 130 A C 1.938 179.155 177.584 -0.612 0.000 1.176 130 A CA 1.159 52.874 52.037 -0.536 0.000 0.628 130 A CB -0.335 18.132 19.000 -0.889 0.000 0.816 130 A HN 0.304 nan 8.150 nan 0.000 0.444 131 Q N -0.147 119.353 119.800 -0.501 0.000 2.096 131 Q HA -0.200 4.143 4.340 0.004 0.000 0.204 131 Q C 1.498 177.415 176.000 -0.138 0.000 0.982 131 Q CA 1.666 57.341 55.803 -0.212 0.000 0.850 131 Q CB -0.211 28.497 28.738 -0.050 0.000 0.901 131 Q HN 0.586 nan 8.270 nan 0.000 0.422 132 D N 0.415 120.737 120.400 -0.131 0.000 2.104 132 D HA -0.166 4.476 4.640 0.004 0.000 0.194 132 D C 1.780 177.986 176.300 -0.156 0.000 0.994 132 D CA 0.803 54.742 54.000 -0.102 0.000 0.830 132 D CB -0.257 40.500 40.800 -0.072 0.000 0.959 132 D HN 0.092 nan 8.370 nan 0.000 0.452 133 L N 0.814 121.912 121.223 -0.207 0.000 2.017 133 L HA -0.116 4.226 4.340 0.004 0.000 0.208 133 L C 2.154 178.685 176.870 -0.565 0.000 1.073 133 L CA 1.900 56.489 54.840 -0.419 0.000 0.745 133 L CB -0.782 41.008 42.059 -0.450 0.000 0.894 133 L HN 0.001 nan 8.230 nan 0.000 0.432 134 A N -0.515 122.118 122.820 -0.311 0.000 1.883 134 A HA -0.291 4.031 4.320 0.004 0.000 0.217 134 A C 2.514 180.065 177.584 -0.055 0.000 1.186 134 A CA 1.967 53.930 52.037 -0.122 0.000 0.624 134 A CB -0.729 18.304 19.000 0.056 0.000 0.822 134 A HN 0.507 nan 8.150 nan 0.000 0.444 135 R N 0.283 120.747 120.500 -0.060 0.000 2.103 135 R HA -0.187 4.156 4.340 0.004 0.000 0.242 135 R C 2.466 178.762 176.300 -0.006 0.000 1.142 135 R CA 2.240 58.331 56.100 -0.014 0.000 0.960 135 R CB -0.327 29.960 30.300 -0.021 0.000 0.858 135 R HN 0.679 nan 8.270 nan 0.000 0.439 136 S N -0.853 114.805 115.700 -0.070 0.000 2.423 136 S HA -0.115 4.357 4.470 0.004 0.000 0.231 136 S C 1.530 176.214 174.600 0.141 0.000 1.014 136 S CA 0.637 58.829 58.200 -0.013 0.000 0.965 136 S CB -0.258 62.901 63.200 -0.068 0.000 0.785 136 S HN 0.396 nan 8.310 nan 0.000 0.495 137 Y N 1.934 122.252 120.300 0.029 0.000 2.523 137 Y HA 0.378 4.930 4.550 0.004 0.000 0.279 137 Y C 2.030 177.956 175.900 0.042 0.000 1.139 137 Y CA -0.909 57.211 58.100 0.034 0.000 1.296 137 Y CB -1.021 37.457 38.460 0.030 0.000 1.045 137 Y HN 0.429 nan 8.280 nan 0.000 0.538 138 G N 1.596 110.509 108.800 0.188 0.000 2.246 138 G HA2 -0.269 3.694 3.960 0.004 0.000 0.273 138 G HA3 -0.269 3.694 3.960 0.004 0.000 0.273 138 G C 0.137 175.121 174.900 0.140 0.000 1.055 138 G CA 0.544 45.724 45.100 0.132 0.000 0.851 138 G HN 0.508 nan 8.290 nan 0.000 0.500 139 I N -3.564 117.104 120.570 0.163 0.000 3.002 139 I HA 0.843 5.016 4.170 0.004 0.000 0.310 139 I C -2.536 173.668 176.117 0.146 0.000 1.087 139 I CA -3.411 57.984 61.300 0.158 0.000 1.017 139 I CB 1.993 40.111 38.000 0.197 0.000 1.226 139 I HN -0.129 nan 8.210 nan 0.000 0.443 140 P HA 0.131 nan 4.420 nan 0.000 0.272 140 P C -1.726 175.691 177.300 0.194 0.000 1.223 140 P CA 0.348 63.525 63.100 0.127 0.000 0.784 140 P CB 0.156 31.902 31.700 0.076 0.000 0.923 141 Y N 2.992 123.320 120.300 0.047 0.000 2.376 141 Y HA 0.651 5.203 4.550 0.004 0.000 0.340 141 Y C -1.071 174.839 175.900 0.017 0.000 0.965 141 Y CA -0.948 57.184 58.100 0.054 0.000 1.078 141 Y CB 0.866 39.369 38.460 0.073 0.000 1.193 141 Y HN 0.204 nan 8.280 nan 0.000 0.452 142 I N 5.518 125.738 120.570 -0.583 0.000 2.569 142 I HA 0.305 4.478 4.170 0.004 0.000 0.290 142 I C -0.903 174.772 176.117 -0.737 0.000 1.088 142 I CA -0.797 60.167 61.300 -0.559 0.000 1.047 142 I CB 2.258 40.087 38.000 -0.284 0.000 1.237 142 I HN 0.543 nan 8.210 nan 0.000 0.421 143 E N 4.058 123.892 120.200 -0.611 0.000 2.249 143 E HA 0.502 4.854 4.350 0.004 0.000 0.280 143 E C -0.636 175.797 176.600 -0.277 0.000 1.016 143 E CA -0.439 55.700 56.400 -0.435 0.000 0.830 143 E CB 1.855 31.377 29.700 -0.296 0.000 1.081 143 E HN 0.654 nan 8.360 nan 0.000 0.395 144 T N -0.988 113.419 114.554 -0.245 0.000 2.906 144 T HA 0.512 4.864 4.350 0.004 0.000 0.295 144 T C -0.510 174.105 174.700 -0.140 0.000 1.075 144 T CA -0.936 61.056 62.100 -0.180 0.000 1.005 144 T CB 1.831 70.589 68.868 -0.183 0.000 1.136 144 T HN 0.223 nan 8.240 nan 0.000 0.498 145 S N -0.103 115.536 115.700 -0.102 0.000 2.605 145 S HA 0.608 5.080 4.470 0.004 0.000 0.308 145 S C 1.064 175.629 174.600 -0.058 0.000 1.113 145 S CA -0.234 57.920 58.200 -0.077 0.000 1.049 145 S CB 0.844 64.008 63.200 -0.061 0.000 1.001 145 S HN 1.137 nan 8.310 nan 0.000 0.480 146 A N 5.292 128.081 122.820 -0.050 0.000 2.119 146 A HA 0.087 4.409 4.320 0.004 0.000 0.217 146 A C 2.049 179.620 177.584 -0.021 0.000 1.153 146 A CA 0.747 52.766 52.037 -0.031 0.000 0.692 146 A CB -0.182 18.802 19.000 -0.027 0.000 0.799 146 A HN 0.733 nan 8.150 nan 0.000 0.458 147 K N -0.303 120.082 120.400 -0.025 0.000 2.044 147 K HA -0.068 4.254 4.320 0.004 0.000 0.204 147 K C 2.157 178.747 176.600 -0.017 0.000 1.049 147 K CA 1.891 58.168 56.287 -0.017 0.000 0.945 147 K CB -0.866 31.623 32.500 -0.019 0.000 0.724 147 K HN 0.650 nan 8.250 nan 0.000 0.440 148 T N -2.050 112.489 114.554 -0.025 0.000 3.067 148 T HA 0.117 4.469 4.350 0.004 0.000 0.257 148 T C 0.889 175.575 174.700 -0.025 0.000 1.105 148 T CA 0.052 62.137 62.100 -0.025 0.000 1.104 148 T CB 0.186 69.037 68.868 -0.029 0.000 0.925 148 T HN 0.241 nan 8.240 nan 0.000 0.498 149 R N -0.169 120.315 120.500 -0.026 0.000 3.653 149 R HA -0.148 4.194 4.340 0.004 0.000 0.485 149 R C 0.279 176.553 176.300 -0.042 0.000 0.840 149 R CA 0.900 56.984 56.100 -0.027 0.000 1.409 149 R CB -1.898 28.393 30.300 -0.015 0.000 2.089 149 R HN 0.686 nan 8.270 nan 0.000 0.482 150 Q N 0.895 120.667 119.800 -0.048 0.000 2.269 150 Q HA 0.116 4.459 4.340 0.004 0.000 0.300 150 Q C 1.244 177.195 176.000 -0.082 0.000 1.070 150 Q CA 1.630 57.398 55.803 -0.060 0.000 0.957 150 Q CB 0.300 29.002 28.738 -0.060 0.000 1.131 150 Q HN 0.418 nan 8.270 nan 0.000 0.377 151 G N 2.472 111.220 108.800 -0.087 0.000 2.184 151 G HA2 -0.318 3.644 3.960 0.004 0.000 0.264 151 G HA3 -0.318 3.644 3.960 0.004 0.000 0.264 151 G C 0.618 175.442 174.900 -0.127 0.000 0.975 151 G CA 0.378 45.408 45.100 -0.116 0.000 0.642 151 G HN 0.562 nan 8.290 nan 0.000 0.536 152 V N 0.480 120.337 119.914 -0.095 0.000 2.244 152 V HA -0.147 3.975 4.120 0.004 0.000 0.244 152 V C 2.582 178.638 176.094 -0.063 0.000 1.042 152 V CA 2.847 65.117 62.300 -0.050 0.000 1.006 152 V CB -0.580 31.240 31.823 -0.004 0.000 0.641 152 V HN 0.596 nan 8.190 nan 0.000 0.446 153 E N -0.152 119.932 120.200 -0.193 0.000 2.085 153 E HA -0.286 4.067 4.350 0.004 0.000 0.194 153 E C 2.028 178.243 176.600 -0.641 0.000 0.994 153 E CA 1.525 57.590 56.400 -0.558 0.000 0.801 153 E CB -0.259 29.178 29.700 -0.439 0.000 0.743 153 E HN 0.587 nan 8.360 nan 0.000 0.453 154 D N 0.409 120.644 120.400 -0.275 0.000 2.123 154 D HA -0.166 4.476 4.640 0.004 0.000 0.196 154 D C 1.860 178.071 176.300 -0.148 0.000 0.992 154 D CA 1.536 55.448 54.000 -0.146 0.000 0.833 154 D CB -0.095 40.650 40.800 -0.092 0.000 0.954 154 D HN 0.161 nan 8.370 nan 0.000 0.455 155 A N -0.665 122.036 122.820 -0.198 0.000 1.877 155 A HA -0.118 4.204 4.320 0.004 0.000 0.216 155 A C 2.266 179.685 177.584 -0.276 0.000 1.186 155 A CA 1.257 53.139 52.037 -0.259 0.000 0.620 155 A CB -1.176 17.604 19.000 -0.367 0.000 0.822 155 A HN 0.326 nan 8.150 nan 0.000 0.443 156 F N -1.553 118.271 119.950 -0.210 0.000 2.146 156 F HA -0.153 4.376 4.527 0.004 0.000 0.298 156 F C 2.269 178.068 175.800 -0.001 0.000 1.096 156 F CA 1.375 59.290 58.000 -0.141 0.000 1.275 156 F CB -0.465 38.424 39.000 -0.185 0.000 1.008 156 F HN 0.268 nan 8.300 nan 0.000 0.480 157 Y N -0.286 120.068 120.300 0.091 0.000 2.314 157 Y HA -0.111 4.441 4.550 0.004 0.000 0.293 157 Y C 2.590 178.467 175.900 -0.038 0.000 1.129 157 Y CA 0.742 58.841 58.100 -0.001 0.000 1.201 157 Y CB -1.971 36.487 38.460 -0.004 0.000 0.999 157 Y HN -0.012 nan 8.280 nan 0.000 0.541 158 T N 0.792 115.402 114.554 0.094 0.000 2.746 158 T HA -0.154 4.199 4.350 0.004 0.000 0.267 158 T C 2.066 176.775 174.700 0.016 0.000 1.039 158 T CA 1.209 63.330 62.100 0.035 0.000 1.142 158 T CB -0.591 68.275 68.868 -0.003 0.000 0.866 158 T HN 0.165 nan 8.240 nan 0.000 0.444 159 L N 1.473 122.695 121.223 -0.003 0.000 2.017 159 L HA -0.039 4.303 4.340 0.004 0.000 0.208 159 L C 2.445 179.296 176.870 -0.031 0.000 1.073 159 L CA 1.506 56.339 54.840 -0.011 0.000 0.745 159 L CB -0.864 41.175 42.059 -0.034 0.000 0.894 159 L HN 0.076 nan 8.230 nan 0.000 0.432 160 V N -0.060 119.809 119.914 -0.075 0.000 2.287 160 V HA -0.335 3.788 4.120 0.004 0.000 0.248 160 V C 2.721 178.699 176.094 -0.193 0.000 1.053 160 V CA 2.243 64.365 62.300 -0.296 0.000 1.027 160 V CB -0.716 30.841 31.823 -0.442 0.000 0.646 160 V HN 0.464 nan 8.190 nan 0.000 0.447 161 R N -0.382 120.072 120.500 -0.076 0.000 2.096 161 R HA -0.132 4.211 4.340 0.004 0.000 0.235 161 R C 2.366 178.684 176.300 0.030 0.000 1.127 161 R CA 1.270 57.362 56.100 -0.014 0.000 0.968 161 R CB -0.296 30.010 30.300 0.010 0.000 0.861 161 R HN 0.525 nan 8.270 nan 0.000 0.440 162 E N 0.831 121.053 120.200 0.036 0.000 2.051 162 E HA -0.188 4.164 4.350 0.004 0.000 0.192 162 E C 2.091 178.753 176.600 0.103 0.000 0.991 162 E CA 1.180 57.622 56.400 0.071 0.000 0.799 162 E CB -0.205 29.535 29.700 0.065 0.000 0.748 162 E HN 0.374 nan 8.360 nan 0.000 0.449 163 I N 0.814 121.435 120.570 0.085 0.000 2.118 163 I HA -0.317 3.855 4.170 0.004 0.000 0.241 163 I C 2.721 178.966 176.117 0.213 0.000 1.070 163 I CA 1.299 62.688 61.300 0.148 0.000 1.327 163 I CB -0.325 37.790 38.000 0.192 0.000 1.034 163 I HN 0.024 nan 8.210 nan 0.000 0.405 164 R N 0.701 121.312 120.500 0.185 0.000 2.096 164 R HA -0.249 4.093 4.340 0.004 0.000 0.240 164 R C 2.091 178.475 176.300 0.140 0.000 1.139 164 R CA 2.013 58.220 56.100 0.177 0.000 0.952 164 R CB -0.352 30.023 30.300 0.124 0.000 0.854 164 R HN 0.540 nan 8.270 nan 0.000 0.436 165 Q N -0.776 119.099 119.800 0.125 0.000 2.365 165 Q HA 0.013 4.355 4.340 0.004 0.000 0.203 165 Q C 0.235 176.311 176.000 0.126 0.000 0.929 165 Q CA 0.598 56.462 55.803 0.102 0.000 0.948 165 Q CB -0.161 28.625 28.738 0.080 0.000 1.043 165 Q HN 0.377 nan 8.270 nan 0.000 0.505 166 H N 0.000 119.111 119.070 0.068 0.000 2.539 166 H HA 0.000 4.558 4.556 0.004 0.000 0.296 166 H CA 0.000 56.087 56.048 0.065 0.000 1.023 166 H CB 0.000 29.809 29.762 0.078 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496