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 3cfk_1_O DATA FIRST_RESID 1 DATA SEQUENCE ELVVTQESAX LTTSPGETVT LTcRSSVTTS NYATWVQEKP DHLFTGLIGG DATA SEQUENCE TNKRAPGVPA RFSGSLIGDR AALTITGAQT EDEAIYFcAL WNSNHLVFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.584 176.600 -0.026 0.000 1.382 1 E CA 0.000 56.371 56.400 -0.047 0.000 0.976 1 E CB 0.000 29.659 29.700 -0.069 0.000 0.812 2 L N 0.624 121.833 121.223 -0.025 0.000 2.334 2 L HA 0.709 5.049 4.340 0.000 0.000 0.273 2 L C -0.876 175.985 176.870 -0.015 0.000 1.013 2 L CA -0.862 53.971 54.840 -0.012 0.000 0.816 2 L CB 1.933 43.990 42.059 -0.003 0.000 1.278 2 L HN -0.212 nan 8.230 nan 0.000 0.431 3 V N 4.428 124.338 119.914 -0.006 0.000 2.378 3 V HA 0.483 4.604 4.120 0.000 0.000 0.288 3 V C -0.205 175.891 176.094 0.003 0.000 1.016 3 V CA -0.602 61.698 62.300 0.000 0.000 0.840 3 V CB 1.562 33.390 31.823 0.007 0.000 0.994 3 V HN 0.664 nan 8.190 nan 0.000 0.431 4 V N 4.306 124.222 119.914 0.002 0.000 2.407 4 V HA 0.509 4.629 4.120 0.000 0.000 0.278 4 V C 0.379 176.492 176.094 0.030 0.000 1.037 4 V CA -0.054 62.246 62.300 0.001 0.000 0.900 4 V CB 1.674 33.479 31.823 -0.031 0.000 0.983 4 V HN 0.939 nan 8.190 nan 0.000 0.459 5 T N 5.542 120.118 114.554 0.036 0.000 2.841 5 T HA 0.580 4.930 4.350 0.000 0.000 0.283 5 T C -0.617 174.127 174.700 0.073 0.000 1.000 5 T CA -0.577 61.557 62.100 0.056 0.000 0.977 5 T CB 1.667 70.564 68.868 0.048 0.000 0.979 5 T HN 0.720 nan 8.240 nan 0.000 0.446 6 Q N 1.209 121.066 119.800 0.094 0.000 2.458 6 Q HA 0.456 4.796 4.340 0.000 0.000 0.282 6 Q C -0.890 175.173 176.000 0.104 0.000 1.106 6 Q CA -1.182 54.695 55.803 0.122 0.000 0.814 6 Q CB 1.976 30.808 28.738 0.156 0.000 1.425 6 Q HN 0.524 nan 8.270 nan 0.000 0.437 7 E N 0.267 120.531 120.200 0.107 0.000 2.413 7 E HA -0.012 4.338 4.350 0.000 0.000 0.263 7 E C 0.228 176.875 176.600 0.079 0.000 1.015 7 E CA 0.272 56.721 56.400 0.082 0.000 0.916 7 E CB 0.583 30.328 29.700 0.075 0.000 0.947 7 E HN 0.466 nan 8.360 nan 0.000 0.440 8 S N 1.003 116.741 115.700 0.064 0.000 2.356 8 S HA -0.004 4.466 4.470 0.000 0.000 0.223 8 S C 0.530 175.163 174.600 0.055 0.000 1.032 8 S CA 1.151 59.385 58.200 0.057 0.000 1.005 8 S CB 0.092 63.321 63.200 0.048 0.000 0.867 8 S HN 0.646 nan 8.310 nan 0.000 0.449 12 T N 0.296 114.886 114.554 0.061 0.000 2.829 12 T HA 0.674 5.024 4.350 0.000 0.000 0.280 12 T C -0.633 174.095 174.700 0.046 0.000 0.999 12 T CA -0.518 61.629 62.100 0.078 0.000 0.983 12 T CB 2.151 71.081 68.868 0.104 0.000 0.968 12 T HN 0.604 nan 8.240 nan 0.000 0.446 13 T N 1.106 115.682 114.554 0.037 0.000 2.894 13 T HA 0.570 4.920 4.350 0.000 0.000 0.309 13 T C -0.744 173.954 174.700 -0.004 0.000 1.208 13 T CA -0.526 61.577 62.100 0.005 0.000 1.016 13 T CB 1.350 70.204 68.868 -0.022 0.000 1.192 13 T HN 0.500 nan 8.240 nan 0.000 0.491 14 S N 3.402 119.092 115.700 -0.017 0.000 2.646 14 S HA 0.594 5.064 4.470 0.000 0.000 0.276 14 S C -2.544 172.029 174.600 -0.046 0.000 1.222 14 S CA -1.019 57.162 58.200 -0.031 0.000 1.014 14 S CB 0.970 64.155 63.200 -0.026 0.000 0.991 14 S HN 0.588 nan 8.310 nan 0.000 0.533 15 P HA 0.225 nan 4.420 nan 0.000 0.268 15 P C 0.931 178.198 177.300 -0.055 0.000 1.204 15 P CA 0.827 63.892 63.100 -0.058 0.000 0.768 15 P CB 0.206 31.871 31.700 -0.059 0.000 0.842 16 G N 1.440 110.202 108.800 -0.063 0.000 2.253 16 G HA2 -0.254 3.706 3.960 0.000 0.000 0.251 16 G HA3 -0.254 3.706 3.960 0.000 0.000 0.251 16 G C 0.199 175.061 174.900 -0.063 0.000 0.998 16 G CA -0.131 44.932 45.100 -0.061 0.000 0.621 16 G HN 0.549 nan 8.290 nan 0.000 0.524 17 E N 0.612 120.774 120.200 -0.062 0.000 2.345 17 E HA 0.522 4.872 4.350 0.000 0.000 0.259 17 E C -0.034 176.518 176.600 -0.080 0.000 1.117 17 E CA 0.066 56.430 56.400 -0.060 0.000 0.913 17 E CB 0.638 30.310 29.700 -0.046 0.000 1.057 17 E HN 0.130 nan 8.360 nan 0.000 0.432 18 T N 1.129 115.638 114.554 -0.076 0.000 2.837 18 T HA 0.388 4.738 4.350 0.000 0.000 0.285 18 T C -0.952 173.693 174.700 -0.090 0.000 0.984 18 T CA -0.494 61.549 62.100 -0.094 0.000 1.049 18 T CB 1.128 69.947 68.868 -0.081 0.000 0.947 18 T HN 0.137 nan 8.240 nan 0.000 0.472 19 V N 3.278 123.121 119.914 -0.118 0.000 2.841 19 V HA 0.707 4.827 4.120 0.000 0.000 0.310 19 V C -0.942 175.068 176.094 -0.140 0.000 1.090 19 V CA -0.408 61.826 62.300 -0.111 0.000 0.930 19 V CB 2.611 34.367 31.823 -0.111 0.000 1.014 19 V HN 0.967 nan 8.190 nan 0.000 0.425 20 T N 7.436 121.923 114.554 -0.112 0.000 2.840 20 T HA 0.618 4.968 4.350 0.000 0.000 0.287 20 T C -0.873 173.766 174.700 -0.103 0.000 0.991 20 T CA -0.262 61.766 62.100 -0.121 0.000 0.964 20 T CB 1.115 69.939 68.868 -0.073 0.000 0.954 20 T HN 0.403 nan 8.240 nan 0.000 0.438 21 L N 3.857 124.979 121.223 -0.169 0.000 2.307 21 L HA 0.629 4.969 4.340 0.000 0.000 0.282 21 L C 1.063 177.973 176.870 0.067 0.000 1.051 21 L CA -0.236 54.559 54.840 -0.075 0.000 0.804 21 L CB 1.365 43.320 42.059 -0.174 0.000 1.197 21 L HN 0.802 nan 8.230 nan 0.000 0.431 22 T N -1.294 113.380 114.554 0.201 0.000 2.940 22 T HA 0.675 5.026 4.350 0.000 0.000 0.288 22 T C -0.679 174.229 174.700 0.348 0.000 1.045 22 T CA -0.825 61.440 62.100 0.275 0.000 1.018 22 T CB 1.764 70.721 68.868 0.149 0.000 1.151 22 T HN 0.654 nan 8.240 nan 0.000 0.529 23 c N 2.746 121.507 118.600 0.268 0.000 2.620 23 c HA 0.751 5.321 4.570 0.000 0.000 0.356 23 c C -0.436 173.699 174.090 0.076 0.000 1.082 23 c CA -0.632 55.775 56.329 0.130 0.000 1.293 23 c CB -0.262 42.243 42.510 -0.008 0.000 1.836 23 c HN 1.264 nan 8.230 nan 0.000 0.453 24 R N 3.572 124.103 120.500 0.053 0.000 2.892 24 R HA 0.904 5.244 4.340 0.000 0.000 0.265 24 R C -0.788 175.523 176.300 0.018 0.000 1.025 24 R CA -0.388 55.735 56.100 0.038 0.000 0.982 24 R CB 1.771 32.098 30.300 0.045 0.000 1.185 24 R HN 0.573 nan 8.270 nan 0.000 0.484 25 S N -0.311 115.397 115.700 0.014 0.000 2.536 25 S HA 0.241 4.711 4.470 0.000 0.000 0.298 25 S C -0.075 174.531 174.600 0.010 0.000 1.083 25 S CA -0.714 57.489 58.200 0.006 0.000 0.995 25 S CB 1.623 64.824 63.200 0.000 0.000 1.058 25 S HN 0.697 nan 8.310 nan 0.000 0.488 26 S N 2.026 117.730 115.700 0.008 0.000 2.767 26 S HA 0.441 4.912 4.470 0.000 0.000 0.253 26 S C -0.284 174.322 174.600 0.009 0.000 1.082 26 S CA -0.451 57.754 58.200 0.010 0.000 1.148 26 S CB -0.630 62.575 63.200 0.008 0.000 0.808 26 S HN 0.548 nan 8.310 nan 0.000 0.466 27 V N 0.669 120.590 119.914 0.012 0.000 2.711 27 V HA 0.576 4.696 4.120 0.000 0.000 0.304 27 V C -0.221 175.874 176.094 0.001 0.000 1.097 27 V CA -0.493 61.811 62.300 0.007 0.000 0.906 27 V CB 1.822 33.657 31.823 0.020 0.000 1.015 27 V HN 0.472 nan 8.190 nan 0.000 0.427 28 T N 1.793 116.334 114.554 -0.021 0.000 2.926 28 T HA 0.321 4.671 4.350 0.000 0.000 0.289 28 T C 1.314 175.963 174.700 -0.085 0.000 1.054 28 T CA 0.374 62.449 62.100 -0.042 0.000 1.015 28 T CB 1.982 70.820 68.868 -0.049 0.000 1.167 28 T HN 0.705 nan 8.240 nan 0.000 0.526 29 T N 1.879 116.372 114.554 -0.101 0.000 2.721 29 T HA -0.120 4.231 4.350 0.000 0.000 0.268 29 T C 1.962 176.402 174.700 -0.433 0.000 1.038 29 T CA 2.187 64.182 62.100 -0.176 0.000 1.145 29 T CB -0.439 68.357 68.868 -0.121 0.000 0.858 29 T HN 0.605 nan 8.240 nan 0.000 0.459 30 S N 1.223 116.694 115.700 -0.382 0.000 2.507 30 S HA -0.031 4.440 4.470 0.000 0.000 0.235 30 S C 1.641 175.944 174.600 -0.495 0.000 0.988 30 S CA 0.649 58.531 58.200 -0.530 0.000 0.944 30 S CB -0.352 62.724 63.200 -0.206 0.000 0.762 30 S HN 0.623 nan 8.310 nan 0.000 0.526 31 N N 0.172 118.712 118.700 -0.265 0.000 2.467 31 N HA 0.086 4.826 4.740 0.000 0.000 0.184 31 N C -0.759 174.850 175.510 0.166 0.000 1.106 31 N CA -0.067 52.979 53.050 -0.007 0.000 0.892 31 N CB -0.193 38.296 38.487 0.003 0.000 0.969 31 N HN 0.264 nan 8.380 nan 0.000 0.454 32 Y N -0.436 119.953 120.300 0.148 0.000 2.981 32 Y HA -0.288 4.263 4.550 0.000 0.000 0.204 32 Y C 0.532 176.561 175.900 0.215 0.000 1.265 32 Y CA -0.304 57.908 58.100 0.187 0.000 0.941 32 Y CB -2.531 36.047 38.460 0.197 0.000 1.254 32 Y HN 0.047 nan 8.280 nan 0.000 0.469 33 A N 0.436 123.372 122.820 0.194 0.000 2.567 33 A HA 0.400 4.720 4.320 0.000 0.000 0.240 33 A C 0.793 178.439 177.584 0.104 0.000 1.053 33 A CA 0.900 52.980 52.037 0.072 0.000 0.755 33 A CB 0.213 19.245 19.000 0.053 0.000 0.978 33 A HN 0.404 nan 8.150 nan 0.000 0.507 34 T N 2.150 116.669 114.554 -0.059 0.000 2.887 34 T HA 0.558 4.908 4.350 0.000 0.000 0.288 34 T C -1.114 173.508 174.700 -0.129 0.000 1.021 34 T CA -0.011 62.106 62.100 0.030 0.000 1.000 34 T CB 0.654 69.541 68.868 0.031 0.000 1.034 34 T HN 0.617 nan 8.240 nan 0.000 0.467 35 W N 1.487 122.872 121.300 0.142 0.000 2.702 35 W HA 0.683 5.343 4.660 0.000 0.000 0.331 35 W C -0.973 175.670 176.519 0.205 0.000 1.049 35 W CA -0.654 56.804 57.345 0.188 0.000 1.230 35 W CB 1.348 30.910 29.460 0.172 0.000 1.408 35 W HN 0.309 nan 8.180 nan 0.000 0.492 36 V N 2.720 122.940 119.914 0.510 0.000 2.628 36 V HA 0.397 4.517 4.120 0.000 0.000 0.306 36 V C -0.395 175.928 176.094 0.383 0.000 1.045 36 V CA -1.148 61.406 62.300 0.423 0.000 0.905 36 V CB 1.689 33.788 31.823 0.459 0.000 0.997 36 V HN 0.523 nan 8.190 nan 0.000 0.436 37 Q N 2.927 122.841 119.800 0.189 0.000 2.293 37 Q HA 0.479 4.820 4.340 0.000 0.000 0.261 37 Q C -0.783 175.132 176.000 -0.142 0.000 0.960 37 Q CA -0.445 55.291 55.803 -0.113 0.000 0.882 37 Q CB 1.717 30.339 28.738 -0.193 0.000 1.275 37 Q HN 0.836 nan 8.270 nan 0.000 0.445 38 E N 3.978 123.997 120.200 -0.302 0.000 2.165 38 E HA 0.328 4.678 4.350 0.000 0.000 0.266 38 E C -1.306 175.050 176.600 -0.407 0.000 0.889 38 E CA -0.431 55.678 56.400 -0.484 0.000 0.756 38 E CB 1.187 30.649 29.700 -0.396 0.000 1.131 38 E HN 0.445 nan 8.360 nan 0.000 0.411 39 K N 3.992 124.166 120.400 -0.377 0.000 2.238 39 K HA 0.465 4.785 4.320 0.000 0.000 0.239 39 K C -2.519 173.938 176.600 -0.239 0.000 0.987 39 K CA -2.317 53.818 56.287 -0.252 0.000 0.857 39 K CB 1.522 33.913 32.500 -0.181 0.000 1.154 39 K HN 0.366 nan 8.250 nan 0.000 0.439 40 P HA -0.171 nan 4.420 nan 0.000 0.268 40 P C -0.588 176.582 177.300 -0.215 0.000 1.189 40 P CA 0.819 63.806 63.100 -0.189 0.000 0.771 40 P CB 0.260 31.877 31.700 -0.138 0.000 0.822 41 D N 0.302 120.519 120.400 -0.305 0.000 3.068 41 D HA -0.171 4.469 4.640 0.000 0.000 0.218 41 D C -0.416 175.729 176.300 -0.259 0.000 1.145 41 D CA 0.674 54.489 54.000 -0.308 0.000 0.896 41 D CB -1.413 39.302 40.800 -0.141 0.000 1.105 41 D HN 0.658 nan 8.370 nan 0.000 0.423 42 H N -2.165 116.847 119.070 -0.096 0.000 2.672 42 H HA -0.194 4.362 4.556 0.000 0.000 0.325 42 H C 0.288 175.533 175.328 -0.138 0.000 1.158 42 H CA 0.915 56.892 56.048 -0.119 0.000 1.134 42 H CB -2.019 27.834 29.762 0.151 0.000 1.553 42 H HN 0.410 nan 8.280 nan 0.000 0.419 43 L N 1.338 122.420 121.223 -0.236 0.000 2.280 43 L HA 0.418 4.758 4.340 0.000 0.000 0.287 43 L C 0.377 177.082 176.870 -0.276 0.000 1.023 43 L CA -0.406 54.368 54.840 -0.110 0.000 0.819 43 L CB 0.582 42.591 42.059 -0.083 0.000 1.212 43 L HN -0.038 nan 8.230 nan 0.000 0.420 44 F N 0.932 120.901 119.950 0.031 0.000 2.450 44 F HA 0.564 5.091 4.527 0.000 0.000 0.332 44 F C 0.463 176.279 175.800 0.026 0.000 1.093 44 F CA -0.511 57.508 58.000 0.032 0.000 1.003 44 F CB 2.242 41.262 39.000 0.034 0.000 1.151 44 F HN 0.227 nan 8.300 nan 0.000 0.474 45 T N 1.452 116.121 114.554 0.191 0.000 2.937 45 T HA 0.451 4.801 4.350 0.000 0.000 0.297 45 T C -0.022 174.757 174.700 0.132 0.000 0.991 45 T CA -0.924 61.243 62.100 0.112 0.000 0.990 45 T CB 1.390 70.273 68.868 0.025 0.000 0.991 45 T HN 0.887 nan 8.240 nan 0.000 0.440 46 G N 2.248 111.127 108.800 0.132 0.000 2.354 46 G HA2 0.453 4.413 3.960 0.000 0.000 0.266 46 G HA3 0.453 4.413 3.960 0.000 0.000 0.266 46 G C 0.603 175.565 174.900 0.103 0.000 1.242 46 G CA -0.292 44.895 45.100 0.144 0.000 0.923 46 G HN 0.752 nan 8.290 nan 0.000 0.476 47 L N 2.583 123.882 121.223 0.126 0.000 2.347 47 L HA 0.366 4.706 4.340 0.000 0.000 0.196 47 L C 0.458 177.395 176.870 0.111 0.000 1.072 47 L CA 0.388 55.254 54.840 0.043 0.000 0.817 47 L CB -0.006 42.032 42.059 -0.036 0.000 1.029 47 L HN 0.329 nan 8.230 nan 0.000 0.478 48 I N -0.213 120.491 120.570 0.224 0.000 2.582 48 I HA 0.506 4.677 4.170 0.000 0.000 0.292 48 I C -0.123 176.154 176.117 0.267 0.000 1.066 48 I CA -0.218 61.231 61.300 0.249 0.000 1.053 48 I CB 1.510 39.710 38.000 0.333 0.000 1.241 48 I HN -0.026 nan 8.210 nan 0.000 0.421 49 G N 1.751 110.680 108.800 0.215 0.000 2.569 49 G HA2 0.548 4.508 3.960 0.000 0.000 0.300 49 G HA3 0.548 4.508 3.960 0.000 0.000 0.300 49 G C 0.352 175.381 174.900 0.214 0.000 1.269 49 G CA -0.365 44.864 45.100 0.216 0.000 0.959 49 G HN 1.020 nan 8.290 nan 0.000 0.478 50 G N -0.393 108.556 108.800 0.248 0.000 2.356 50 G HA2 0.010 3.970 3.960 0.000 0.000 0.296 50 G HA3 0.010 3.970 3.960 0.000 0.000 0.296 50 G C 1.098 176.121 174.900 0.205 0.000 1.022 50 G CA 1.301 46.556 45.100 0.259 0.000 0.961 50 G HN 2.032 nan 8.290 nan 0.000 0.510 51 T N -1.805 112.880 114.554 0.219 0.000 12.655 51 T HA -0.400 3.950 4.350 0.000 0.000 0.417 51 T C 1.338 176.161 174.700 0.206 0.000 1.457 51 T CA 2.476 64.698 62.100 0.203 0.000 2.398 51 T CB -1.316 67.632 68.868 0.132 0.000 2.819 51 T HN 1.989 nan 8.240 nan 0.000 0.750 52 N N 0.023 118.816 118.700 0.157 0.000 2.217 52 N HA 0.285 5.025 4.740 0.000 0.000 0.239 52 N C -1.009 174.565 175.510 0.107 0.000 1.330 52 N CA -0.351 52.772 53.050 0.122 0.000 0.838 52 N CB 0.529 39.069 38.487 0.089 0.000 1.287 52 N HN 0.170 nan 8.380 nan 0.000 0.498 53 K N 1.274 121.747 120.400 0.123 0.000 2.253 53 K HA 0.283 4.603 4.320 0.000 0.000 0.277 53 K C -0.214 176.453 176.600 0.112 0.000 1.053 53 K CA -0.399 55.950 56.287 0.104 0.000 0.892 53 K CB 1.410 33.971 32.500 0.101 0.000 1.102 53 K HN 0.254 nan 8.250 nan 0.000 0.469 54 R N 1.850 122.407 120.500 0.095 0.000 2.389 54 R HA 0.423 4.763 4.340 0.000 0.000 0.295 54 R C -0.392 175.958 176.300 0.083 0.000 1.075 54 R CA -0.203 55.953 56.100 0.095 0.000 1.005 54 R CB 0.625 30.980 30.300 0.092 0.000 0.987 54 R HN 0.705 nan 8.270 nan 0.000 0.452 55 A N 5.938 128.807 122.820 0.081 0.000 2.386 55 A HA 0.355 4.675 4.320 0.000 0.000 0.248 55 A C -2.116 175.503 177.584 0.058 0.000 1.082 55 A CA -1.513 50.566 52.037 0.070 0.000 0.789 55 A CB -0.038 19.005 19.000 0.072 0.000 1.025 55 A HN 0.645 nan 8.150 nan 0.000 0.490 56 P HA 0.194 nan 4.420 nan 0.000 0.263 56 P C 1.074 178.401 177.300 0.044 0.000 1.175 56 P CA 1.979 65.106 63.100 0.045 0.000 0.761 56 P CB 0.459 32.183 31.700 0.039 0.000 0.794 57 G N 1.150 109.977 108.800 0.045 0.000 2.234 57 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 57 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 57 G C 0.157 175.089 174.900 0.054 0.000 0.987 57 G CA -0.006 45.121 45.100 0.045 0.000 0.625 57 G HN 0.558 nan 8.290 nan 0.000 0.532 58 V N 3.096 123.045 119.914 0.058 0.000 2.555 58 V HA 0.410 4.530 4.120 0.000 0.000 0.286 58 V C -1.223 174.952 176.094 0.135 0.000 1.044 58 V CA -1.112 61.229 62.300 0.069 0.000 1.026 58 V CB 1.156 32.999 31.823 0.033 0.000 0.981 58 V HN 0.187 nan 8.190 nan 0.000 0.480 59 P HA 0.093 nan 4.420 nan 0.000 0.266 59 P C 0.561 177.993 177.300 0.221 0.000 1.195 59 P CA 0.055 63.288 63.100 0.223 0.000 0.768 59 P CB 0.677 32.552 31.700 0.291 0.000 0.838 60 A N 3.899 126.783 122.820 0.107 0.000 1.972 60 A HA -0.229 4.091 4.320 0.000 0.000 0.219 60 A C 2.195 179.792 177.584 0.021 0.000 1.169 60 A CA 1.557 53.633 52.037 0.065 0.000 0.635 60 A CB -0.976 18.042 19.000 0.031 0.000 0.810 60 A HN 0.594 nan 8.150 nan 0.000 0.446 61 R N -1.472 118.999 120.500 -0.048 0.000 2.174 61 R HA -0.179 4.161 4.340 0.000 0.000 0.253 61 R C -0.553 175.553 176.300 -0.324 0.000 1.165 61 R CA 1.196 57.166 56.100 -0.217 0.000 0.984 61 R CB -0.342 29.761 30.300 -0.328 0.000 0.873 61 R HN 0.404 nan 8.270 nan 0.000 0.456 62 F N 0.342 120.264 119.950 -0.046 0.000 2.394 62 F HA 0.281 4.808 4.527 0.000 0.000 0.340 62 F C 0.299 176.057 175.800 -0.069 0.000 1.105 62 F CA -0.264 57.689 58.000 -0.078 0.000 1.124 62 F CB 1.808 40.778 39.000 -0.049 0.000 1.145 62 F HN 0.009 nan 8.300 nan 0.000 0.505 63 S N 1.067 116.803 115.700 0.059 0.000 2.579 63 S HA 0.905 5.375 4.470 0.000 0.000 0.272 63 S C -0.763 173.815 174.600 -0.036 0.000 1.141 63 S CA -0.862 57.353 58.200 0.025 0.000 0.843 63 S CB 1.656 64.860 63.200 0.007 0.000 1.122 63 S HN 0.930 nan 8.310 nan 0.000 0.468 64 G N 0.151 108.956 108.800 0.009 0.000 2.481 64 G HA2 0.788 4.748 3.960 0.000 0.000 0.315 64 G HA3 0.788 4.748 3.960 0.000 0.000 0.315 64 G C -0.572 174.368 174.900 0.067 0.000 1.231 64 G CA -0.315 44.800 45.100 0.025 0.000 0.968 64 G HN 1.737 nan 8.290 nan 0.000 0.482 65 S N -0.233 115.521 115.700 0.090 0.000 2.703 65 S HA 0.671 5.141 4.470 0.000 0.000 0.273 65 S C -1.357 173.307 174.600 0.106 0.000 1.178 65 S CA -0.907 57.343 58.200 0.083 0.000 0.838 65 S CB 0.814 64.039 63.200 0.042 0.000 1.178 65 S HN 0.598 nan 8.310 nan 0.000 0.494 66 L N 0.869 122.138 121.223 0.077 0.000 2.325 66 L HA 0.667 5.007 4.340 0.000 0.000 0.278 66 L C -0.980 175.923 176.870 0.055 0.000 1.023 66 L CA -0.830 54.054 54.840 0.074 0.000 0.811 66 L CB 1.458 43.550 42.059 0.055 0.000 1.249 66 L HN 0.611 nan 8.230 nan 0.000 0.431 67 I N 2.219 122.823 120.570 0.057 0.000 2.476 67 I HA 0.361 4.531 4.170 0.000 0.000 0.281 67 I C 0.890 177.031 176.117 0.040 0.000 1.040 67 I CA -0.307 61.018 61.300 0.042 0.000 1.094 67 I CB 1.429 39.453 38.000 0.040 0.000 1.219 67 I HN 0.875 nan 8.210 nan 0.000 0.450 68 G N 5.549 114.367 108.800 0.030 0.000 2.690 68 G HA2 -0.375 3.585 3.960 0.000 0.000 0.334 68 G HA3 -0.375 3.585 3.960 0.000 0.000 0.334 68 G C 0.698 175.616 174.900 0.029 0.000 1.250 68 G CA 0.948 46.064 45.100 0.026 0.000 0.994 68 G HN 0.578 nan 8.290 nan 0.000 0.549 69 D N 1.672 122.090 120.400 0.030 0.000 2.218 69 D HA 0.040 4.680 4.640 0.000 0.000 0.204 69 D C 1.778 178.102 176.300 0.040 0.000 0.976 69 D CA 1.068 55.086 54.000 0.030 0.000 0.853 69 D CB 0.010 40.828 40.800 0.029 0.000 0.939 69 D HN 0.512 nan 8.370 nan 0.000 0.481 70 R N -0.185 120.348 120.500 0.055 0.000 2.758 70 R HA 0.713 5.053 4.340 0.000 0.000 0.265 70 R C -0.274 176.091 176.300 0.108 0.000 1.016 70 R CA -0.851 55.296 56.100 0.079 0.000 1.040 70 R CB 1.578 31.934 30.300 0.092 0.000 1.152 70 R HN -0.125 nan 8.270 nan 0.000 0.503 71 A N 0.818 123.726 122.820 0.148 0.000 2.302 71 A HA 0.705 5.026 4.320 0.000 0.000 0.285 71 A C -0.650 177.162 177.584 0.381 0.000 1.105 71 A CA -0.355 51.830 52.037 0.246 0.000 0.816 71 A CB 0.927 20.071 19.000 0.240 0.000 1.067 71 A HN 0.735 nan 8.150 nan 0.000 0.489 72 A N 0.968 124.009 122.820 0.367 0.000 2.449 72 A HA 0.642 4.962 4.320 0.000 0.000 0.302 72 A C -1.273 176.249 177.584 -0.103 0.000 1.048 72 A CA -0.433 51.717 52.037 0.188 0.000 0.708 72 A CB 1.213 20.252 19.000 0.065 0.000 1.274 72 A HN 1.446 nan 8.150 nan 0.000 0.410 73 L N 1.778 122.619 121.223 -0.636 0.000 2.305 73 L HA 0.696 5.036 4.340 0.000 0.000 0.284 73 L C -0.267 176.324 176.870 -0.465 0.000 1.013 73 L CA 0.396 54.702 54.840 -0.890 0.000 0.819 73 L CB 1.734 42.768 42.059 -1.708 0.000 1.227 73 L HN 0.651 nan 8.230 nan 0.000 0.417 74 T N 6.380 120.760 114.554 -0.290 0.000 2.824 74 T HA 0.588 4.938 4.350 0.000 0.000 0.280 74 T C -0.094 174.468 174.700 -0.230 0.000 0.995 74 T CA -0.135 61.836 62.100 -0.214 0.000 1.009 74 T CB 0.843 69.627 68.868 -0.139 0.000 0.955 74 T HN 0.406 nan 8.240 nan 0.000 0.452 75 I N 3.052 123.459 120.570 -0.272 0.000 2.354 75 I HA 0.243 4.413 4.170 0.000 0.000 0.286 75 I C 0.189 176.138 176.117 -0.279 0.000 1.007 75 I CA -0.644 60.429 61.300 -0.379 0.000 1.167 75 I CB 1.379 39.113 38.000 -0.443 0.000 1.320 75 I HN 0.506 nan 8.210 nan 0.000 0.458 76 T N 4.767 119.165 114.554 -0.261 0.000 2.811 76 T HA 0.430 4.780 4.350 0.000 0.000 0.309 76 T C 0.660 175.255 174.700 -0.176 0.000 1.005 76 T CA -0.306 61.688 62.100 -0.176 0.000 0.955 76 T CB 0.648 69.438 68.868 -0.129 0.000 0.970 76 T HN 1.028 nan 8.240 nan 0.000 0.496 77 G N 2.766 111.475 108.800 -0.151 0.000 2.638 77 G HA2 0.079 4.039 3.960 0.000 0.000 0.269 77 G HA3 0.079 4.039 3.960 0.000 0.000 0.269 77 G C 0.171 174.980 174.900 -0.152 0.000 1.141 77 G CA -0.606 44.418 45.100 -0.127 0.000 1.081 77 G HN 1.117 nan 8.290 nan 0.000 0.527 78 A N 0.452 123.180 122.820 -0.153 0.000 2.565 78 A HA 0.498 4.818 4.320 0.000 0.000 0.237 78 A C 0.745 178.268 177.584 -0.102 0.000 1.053 78 A CA 0.807 52.755 52.037 -0.149 0.000 0.755 78 A CB 0.341 19.272 19.000 -0.115 0.000 0.980 78 A HN 0.718 nan 8.150 nan 0.000 0.506 79 Q N 0.261 120.008 119.800 -0.088 0.000 2.248 79 Q HA 0.333 4.673 4.340 0.000 0.000 0.263 79 Q C 1.418 177.400 176.000 -0.029 0.000 1.007 79 Q CA 0.110 55.881 55.803 -0.053 0.000 0.877 79 Q CB 1.569 30.282 28.738 -0.041 0.000 1.315 79 Q HN 0.949 nan 8.270 nan 0.000 0.454 80 T N -1.764 112.769 114.554 -0.035 0.000 2.778 80 T HA -0.196 4.154 4.350 0.000 0.000 0.269 80 T C 1.191 175.880 174.700 -0.017 0.000 1.050 80 T CA 1.614 63.691 62.100 -0.040 0.000 1.137 80 T CB -0.091 68.742 68.868 -0.059 0.000 0.860 80 T HN 0.695 nan 8.240 nan 0.000 0.468 81 E N 1.653 121.854 120.200 0.001 0.000 2.472 81 E HA -0.118 4.232 4.350 0.000 0.000 0.200 81 E C 0.732 177.378 176.600 0.076 0.000 1.046 81 E CA 0.757 57.171 56.400 0.024 0.000 0.871 81 E CB -0.393 29.325 29.700 0.030 0.000 0.806 81 E HN 0.502 nan 8.360 nan 0.000 0.533 82 D N 1.612 122.076 120.400 0.106 0.000 2.349 82 D HA 0.006 4.646 4.640 0.000 0.000 0.224 82 D C -0.192 176.248 176.300 0.232 0.000 1.029 82 D CA 0.208 54.346 54.000 0.230 0.000 0.879 82 D CB -0.098 40.806 40.800 0.174 0.000 0.906 82 D HN 0.351 nan 8.370 nan 0.000 0.528 83 E N 0.716 120.978 120.200 0.102 0.000 2.406 83 E HA 0.331 4.681 4.350 0.000 0.000 0.258 83 E C -0.074 176.532 176.600 0.011 0.000 1.043 83 E CA 0.031 56.470 56.400 0.065 0.000 0.929 83 E CB 0.617 30.312 29.700 -0.008 0.000 0.969 83 E HN 0.131 nan 8.360 nan 0.000 0.462 84 A N 3.411 126.227 122.820 -0.007 0.000 2.490 84 A HA 0.452 4.773 4.320 0.000 0.000 0.292 84 A C -1.437 175.992 177.584 -0.258 0.000 1.047 84 A CA -0.851 51.050 52.037 -0.227 0.000 0.632 84 A CB 0.762 19.459 19.000 -0.504 0.000 1.323 84 A HN 0.458 nan 8.150 nan 0.000 0.448 85 I N 0.793 121.130 120.570 -0.390 0.000 2.359 85 I HA 0.438 4.608 4.170 0.000 0.000 0.294 85 I C -1.298 174.450 176.117 -0.616 0.000 0.987 85 I CA -0.365 60.697 61.300 -0.396 0.000 1.225 85 I CB 1.139 38.906 38.000 -0.389 0.000 1.366 85 I HN 0.562 nan 8.210 nan 0.000 0.466 86 Y N 5.669 125.844 120.300 -0.209 0.000 2.331 86 Y HA 0.497 5.047 4.550 0.000 0.000 0.338 86 Y C -0.496 175.365 175.900 -0.065 0.000 0.992 86 Y CA -0.551 57.547 58.100 -0.003 0.000 1.121 86 Y CB 1.104 39.662 38.460 0.164 0.000 1.184 86 Y HN 0.298 nan 8.280 nan 0.000 0.469 87 F N 2.601 122.794 119.950 0.405 0.000 2.469 87 F HA 0.554 5.081 4.527 0.000 0.000 0.332 87 F C 0.236 176.134 175.800 0.163 0.000 1.103 87 F CA -1.300 56.870 58.000 0.282 0.000 0.979 87 F CB 1.034 40.178 39.000 0.240 0.000 1.137 87 F HN 0.552 nan 8.300 nan 0.000 0.463 88 c N 1.349 119.918 118.600 -0.052 0.000 2.358 88 c HA 0.996 5.566 4.570 0.000 0.000 0.354 88 c C -0.202 173.708 174.090 -0.301 0.000 1.183 88 c CA -0.717 55.190 56.329 -0.704 0.000 2.150 88 c CB 0.532 42.144 42.510 -1.497 0.000 2.361 88 c HN 1.078 nan 8.230 nan 0.000 0.535 89 A N 2.600 125.140 122.820 -0.467 0.000 2.455 89 A HA 0.808 5.128 4.320 0.000 0.000 0.300 89 A C -1.151 176.136 177.584 -0.496 0.000 1.040 89 A CA -0.530 51.142 52.037 -0.608 0.000 0.697 89 A CB 0.911 19.247 19.000 -1.106 0.000 1.265 89 A HN 1.004 nan 8.150 nan 0.000 0.407 90 L N 1.886 122.852 121.223 -0.428 0.000 2.346 90 L HA 0.457 4.797 4.340 0.000 0.000 0.276 90 L C -0.687 176.040 176.870 -0.238 0.000 1.006 90 L CA -0.658 54.043 54.840 -0.230 0.000 0.817 90 L CB 1.670 43.652 42.059 -0.128 0.000 1.272 90 L HN 0.706 nan 8.230 nan 0.000 0.421 91 W N 3.208 124.492 121.300 -0.027 0.000 2.316 91 W HA 0.185 4.845 4.660 0.000 0.000 0.311 91 W C 0.056 176.590 176.519 0.025 0.000 1.217 91 W CA -0.075 57.282 57.345 0.020 0.000 1.199 91 W CB 1.472 31.008 29.460 0.127 0.000 1.202 91 W HN 0.437 nan 8.180 nan 0.000 0.528 92 N N 2.556 121.411 118.700 0.257 0.000 2.640 92 N HA 0.146 4.886 4.740 0.000 0.000 0.262 92 N C 0.081 175.697 175.510 0.176 0.000 1.174 92 N CA 0.116 53.273 53.050 0.178 0.000 0.791 92 N CB 0.888 39.447 38.487 0.119 0.000 1.279 92 N HN 0.432 nan 8.380 nan 0.000 0.535 93 S N 2.806 118.589 115.700 0.138 0.000 4.159 93 S HA -0.256 4.214 4.470 0.000 0.000 0.482 93 S C 0.729 175.307 174.600 -0.037 0.000 1.865 93 S CA 1.423 59.648 58.200 0.042 0.000 4.249 93 S CB -1.115 62.100 63.200 0.026 0.000 0.208 93 S HN 0.690 nan 8.310 nan 0.000 0.454 94 N N 1.954 120.488 118.700 -0.277 0.000 2.171 94 N HA 0.280 5.020 4.740 0.000 0.000 0.212 94 N C -0.593 174.712 175.510 -0.342 0.000 1.184 94 N CA 0.307 53.121 53.050 -0.393 0.000 0.888 94 N CB 0.425 38.558 38.487 -0.589 0.000 1.038 94 N HN 0.684 nan 8.380 nan 0.000 0.517 95 H N -0.593 118.568 119.070 0.151 0.000 2.589 95 H HA 0.427 4.983 4.556 0.000 0.000 0.351 95 H C -1.018 174.224 175.328 -0.143 0.000 1.074 95 H CA -0.835 55.226 56.048 0.022 0.000 1.203 95 H CB 2.235 31.992 29.762 -0.009 0.000 1.558 95 H HN -0.117 nan 8.280 nan 0.000 0.522 96 L N 3.741 124.807 121.223 -0.261 0.000 2.275 96 L HA 0.433 4.773 4.340 0.000 0.000 0.288 96 L C -1.076 175.510 176.870 -0.473 0.000 1.046 96 L CA -0.482 53.928 54.840 -0.716 0.000 0.805 96 L CB 1.010 42.429 42.059 -1.067 0.000 1.193 96 L HN 0.508 nan 8.230 nan 0.000 0.426 97 V N 5.866 125.503 119.914 -0.463 0.000 2.444 97 V HA 0.388 4.509 4.120 0.000 0.000 0.294 97 V C -0.249 175.640 176.094 -0.343 0.000 1.022 97 V CA -0.594 61.539 62.300 -0.279 0.000 0.850 97 V CB 1.164 32.904 31.823 -0.139 0.000 0.992 97 V HN 0.470 nan 8.190 nan 0.000 0.426 98 F N 2.494 122.340 119.950 -0.172 0.000 2.389 98 F HA 0.618 5.145 4.527 0.000 0.000 0.337 98 F C 1.317 177.076 175.800 -0.069 0.000 1.112 98 F CA 0.420 58.331 58.000 -0.148 0.000 1.192 98 F CB 0.998 39.880 39.000 -0.196 0.000 1.185 98 F HN 0.594 nan 8.300 nan 0.000 0.552 99 G N 0.658 109.573 108.800 0.191 0.000 2.616 99 G HA2 0.373 4.333 3.960 0.000 0.000 0.268 99 G HA3 0.373 4.333 3.960 0.000 0.000 0.268 99 G C 0.980 176.053 174.900 0.289 0.000 1.213 99 G CA -0.288 44.915 45.100 0.171 0.000 0.926 99 G HN 0.905 nan 8.290 nan 0.000 0.523 100 G N -1.550 107.388 108.800 0.229 0.000 2.650 100 G HA2 0.478 4.438 3.960 0.000 0.000 0.214 100 G HA3 0.478 4.438 3.960 0.000 0.000 0.214 100 G C 0.949 176.047 174.900 0.330 0.000 1.136 100 G CA 0.941 46.192 45.100 0.251 0.000 0.789 100 G HN 1.962 nan 8.290 nan 0.000 0.536 101 G N -1.724 107.229 108.800 0.256 0.000 2.675 101 G HA2 0.151 4.111 3.960 0.000 0.000 0.686 101 G HA3 0.151 4.111 3.960 0.000 0.000 0.686 101 G C -0.613 174.254 174.900 -0.055 0.000 1.215 101 G CA -0.383 44.633 45.100 -0.141 0.000 0.777 101 G HN 0.590 nan 8.290 nan 0.000 0.638 102 T N 2.608 117.123 114.554 -0.064 0.000 2.847 102 T HA 0.472 4.822 4.350 0.000 0.000 0.291 102 T C 0.279 175.011 174.700 0.055 0.000 0.998 102 T CA -0.715 61.417 62.100 0.053 0.000 0.967 102 T CB 1.189 70.148 68.868 0.152 0.000 0.954 102 T HN 0.632 nan 8.240 nan 0.000 0.441 103 K N 2.504 122.928 120.400 0.040 0.000 2.383 103 K HA 0.282 4.603 4.320 0.000 0.000 0.286 103 K C -0.476 176.197 176.600 0.122 0.000 1.051 103 K CA -0.638 55.686 56.287 0.062 0.000 0.974 103 K CB 0.587 33.120 32.500 0.056 0.000 0.968 103 K HN 0.270 nan 8.250 nan 0.000 0.475 104 L N 3.520 124.850 121.223 0.178 0.000 2.265 104 L HA 0.179 4.519 4.340 0.000 0.000 0.289 104 L C -0.335 176.620 176.870 0.143 0.000 1.033 104 L CA 0.055 55.002 54.840 0.178 0.000 0.814 104 L CB 1.027 43.252 42.059 0.275 0.000 1.203 104 L HN 0.567 nan 8.230 nan 0.000 0.423 105 E N 5.290 125.570 120.200 0.133 0.000 2.174 105 E HA 0.293 4.643 4.350 0.000 0.000 0.282 105 E C -0.997 175.671 176.600 0.115 0.000 0.992 105 E CA -0.815 55.678 56.400 0.157 0.000 0.803 105 E CB 1.013 30.852 29.700 0.231 0.000 1.090 105 E HN 0.493 nan 8.360 nan 0.000 0.396 106 I N 4.549 125.157 120.570 0.064 0.000 2.342 106 I HA 0.171 4.341 4.170 0.000 0.000 0.291 106 I C 0.627 176.705 176.117 -0.064 0.000 1.010 106 I CA -0.249 61.048 61.300 -0.004 0.000 1.308 106 I CB 0.962 38.934 38.000 -0.047 0.000 1.400 106 I HN 0.530 nan 8.210 nan 0.000 0.488 107 K N 6.581 126.947 120.400 -0.057 0.000 2.202 107 K HA 0.427 4.747 4.320 0.000 0.000 0.264 107 K C -0.208 176.193 176.600 -0.331 0.000 1.010 107 K CA -0.293 55.914 56.287 -0.134 0.000 0.940 107 K CB 0.958 33.467 32.500 0.014 0.000 0.983 107 K HN 0.727 nan 8.250 nan 0.000 0.475 108 R N -0.653 119.497 120.500 -0.583 0.000 2.766 108 R HA 0.253 4.593 4.340 0.000 0.000 0.270 108 R C -1.151 175.014 176.300 -0.224 0.000 1.035 108 R CA -0.935 54.930 56.100 -0.392 0.000 0.911 108 R CB -0.009 30.033 30.300 -0.430 0.000 1.243 108 R HN 0.576 nan 8.270 nan 0.000 0.460 109 T N -0.858 113.646 114.554 -0.084 0.000 2.932 109 T HA 0.298 4.649 4.350 0.000 0.000 0.312 109 T C 0.891 175.668 174.700 0.128 0.000 1.071 109 T CA -0.384 61.734 62.100 0.030 0.000 1.128 109 T CB 0.591 69.472 68.868 0.023 0.000 0.984 109 T HN 0.948 nan 8.240 nan 0.000 0.549 110 V N 0.067 120.101 119.914 0.201 0.000 2.673 110 V HA 0.577 4.697 4.120 0.000 0.000 0.303 110 V C 0.218 176.459 176.094 0.245 0.000 1.046 110 V CA -0.508 61.970 62.300 0.296 0.000 1.126 110 V CB -0.679 31.277 31.823 0.221 0.000 0.934 110 V HN 1.351 nan 8.190 nan 0.000 0.487 111 A N 4.658 127.669 122.820 0.318 0.000 2.359 111 A HA 0.900 5.220 4.320 0.000 0.000 0.303 111 A C 0.153 177.863 177.584 0.211 0.000 1.066 111 A CA -0.288 51.881 52.037 0.219 0.000 0.730 111 A CB 1.218 20.326 19.000 0.180 0.000 1.211 111 A HN 2.215 nan 8.150 nan 0.000 0.439 112 A N 4.096 126.992 122.820 0.127 0.000 2.425 112 A HA 0.689 5.010 4.320 0.000 0.000 0.249 112 A C -2.248 175.323 177.584 -0.022 0.000 1.084 112 A CA -1.228 50.827 52.037 0.030 0.000 0.781 112 A CB -0.309 18.718 19.000 0.045 0.000 1.019 112 A HN 0.604 nan 8.150 nan 0.000 0.490 113 P HA 0.192 nan 4.420 nan 0.000 0.275 113 P C -0.400 176.871 177.300 -0.047 0.000 1.228 113 P CA -0.160 62.921 63.100 -0.031 0.000 0.786 113 P CB 0.907 32.484 31.700 -0.205 0.000 0.927 114 S N 0.854 116.561 115.700 0.012 0.000 2.565 114 S HA 0.307 4.777 4.470 0.000 0.000 0.276 114 S C 0.198 174.696 174.600 -0.170 0.000 1.326 114 S CA -0.428 57.715 58.200 -0.095 0.000 1.045 114 S CB 0.325 63.561 63.200 0.060 0.000 0.918 114 S HN 0.232 nan 8.310 nan 0.000 0.505 115 V N 3.952 123.594 119.914 -0.453 0.000 2.540 115 V HA 0.621 4.741 4.120 0.000 0.000 0.302 115 V C -1.039 174.637 176.094 -0.695 0.000 1.035 115 V CA -0.645 61.434 62.300 -0.368 0.000 0.873 115 V CB 1.071 32.741 31.823 -0.254 0.000 0.992 115 V HN 0.774 nan 8.190 nan 0.000 0.428 116 F N 3.897 123.796 119.950 -0.084 0.000 2.578 116 F HA 0.681 5.208 4.527 0.000 0.000 0.311 116 F C -0.290 175.361 175.800 -0.248 0.000 1.094 116 F CA -0.633 57.238 58.000 -0.215 0.000 0.923 116 F CB 2.042 40.868 39.000 -0.290 0.000 1.230 116 F HN 0.327 nan 8.300 nan 0.000 0.450 117 I N 2.410 122.891 120.570 -0.149 0.000 2.474 117 I HA 0.572 4.742 4.170 0.000 0.000 0.294 117 I C -1.686 174.270 176.117 -0.269 0.000 1.005 117 I CA -0.668 60.625 61.300 -0.011 0.000 1.113 117 I CB 1.277 39.404 38.000 0.211 0.000 1.289 117 I HN 0.439 nan 8.210 nan 0.000 0.436 118 F N 7.988 128.056 119.950 0.197 0.000 2.477 118 F HA 0.540 5.067 4.527 0.000 0.000 0.335 118 F C -2.134 173.606 175.800 -0.101 0.000 1.130 118 F CA -2.208 55.803 58.000 0.019 0.000 0.948 118 F CB 1.252 40.265 39.000 0.021 0.000 1.154 118 F HN 0.256 nan 8.300 nan 0.000 0.439 119 P HA 0.186 nan 4.420 nan 0.000 0.274 119 P C -2.617 174.550 177.300 -0.222 0.000 1.237 119 P CA -1.503 61.249 63.100 -0.580 0.000 0.793 119 P CB 0.061 31.082 31.700 -1.132 0.000 0.977 120 P HA 0.005 nan 4.420 nan 0.000 0.269 120 P C 0.128 177.323 177.300 -0.175 0.000 1.209 120 P CA 0.194 63.148 63.100 -0.244 0.000 0.776 120 P CB 0.152 31.583 31.700 -0.447 0.000 0.876 121 S N 0.825 116.448 115.700 -0.129 0.000 2.585 121 S HA 0.070 4.540 4.470 0.000 0.000 0.273 121 S C 0.890 175.444 174.600 -0.077 0.000 1.339 121 S CA -0.409 57.737 58.200 -0.089 0.000 1.028 121 S CB 0.354 63.509 63.200 -0.076 0.000 0.906 121 S HN 0.352 nan 8.310 nan 0.000 0.528 122 D N 1.326 121.699 120.400 -0.046 0.000 2.182 122 D HA -0.105 4.536 4.640 0.000 0.000 0.201 122 D C 1.723 178.004 176.300 -0.031 0.000 0.986 122 D CA 1.413 55.398 54.000 -0.025 0.000 0.847 122 D CB -0.144 40.651 40.800 -0.009 0.000 0.942 122 D HN 0.793 nan 8.370 nan 0.000 0.467 123 E N 0.363 120.539 120.200 -0.039 0.000 2.072 123 E HA -0.180 4.170 4.350 0.000 0.000 0.191 123 E C 2.060 178.633 176.600 -0.045 0.000 0.985 123 E CA 0.554 56.932 56.400 -0.037 0.000 0.801 123 E CB -0.058 29.619 29.700 -0.038 0.000 0.750 123 E HN 0.316 nan 8.360 nan 0.000 0.452 124 Q N 0.808 120.570 119.800 -0.063 0.000 2.079 124 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 124 Q C 2.248 178.206 176.000 -0.070 0.000 0.974 124 Q CA 0.860 56.619 55.803 -0.073 0.000 0.840 124 Q CB 0.030 28.707 28.738 -0.102 0.000 0.898 124 Q HN 0.274 nan 8.270 nan 0.000 0.430 125 L N 0.581 121.759 121.223 -0.074 0.000 2.079 125 L HA -0.216 4.124 4.340 0.000 0.000 0.210 125 L C 2.444 179.303 176.870 -0.019 0.000 1.081 125 L CA 1.268 56.078 54.840 -0.050 0.000 0.752 125 L CB -0.340 41.703 42.059 -0.027 0.000 0.896 125 L HN 0.152 nan 8.230 nan 0.000 0.433 126 K N -0.111 120.278 120.400 -0.018 0.000 2.160 126 K HA -0.188 4.132 4.320 0.000 0.000 0.206 126 K C 2.233 178.826 176.600 -0.012 0.000 1.047 126 K CA 1.800 58.081 56.287 -0.010 0.000 0.930 126 K CB -0.194 32.299 32.500 -0.012 0.000 0.720 126 K HN 0.425 nan 8.250 nan 0.000 0.450 127 S N -1.240 114.448 115.700 -0.020 0.000 2.527 127 S HA 0.072 4.542 4.470 0.000 0.000 0.222 127 S C 1.377 175.968 174.600 -0.016 0.000 0.985 127 S CA 0.662 58.851 58.200 -0.019 0.000 0.921 127 S CB 0.512 63.697 63.200 -0.026 0.000 0.772 127 S HN 0.452 nan 8.310 nan 0.000 0.529 128 G N 0.517 109.308 108.800 -0.014 0.000 2.201 128 G HA2 -0.168 3.792 3.960 0.000 0.000 0.212 128 G HA3 -0.168 3.792 3.960 0.000 0.000 0.212 128 G C 0.210 175.103 174.900 -0.011 0.000 0.994 128 G CA 0.188 45.285 45.100 -0.005 0.000 0.644 128 G HN 1.271 nan 8.290 nan 0.000 0.508 129 T N -2.160 112.374 114.554 -0.033 0.000 2.907 129 T HA 0.922 5.272 4.350 0.000 0.000 0.290 129 T C -0.419 174.217 174.700 -0.107 0.000 1.066 129 T CA 0.140 62.210 62.100 -0.050 0.000 1.012 129 T CB 2.449 71.289 68.868 -0.046 0.000 1.184 129 T HN 1.863 nan 8.240 nan 0.000 0.522 130 A N 1.085 123.817 122.820 -0.147 0.000 2.402 130 A HA 0.698 5.018 4.320 0.000 0.000 0.291 130 A C -0.420 177.017 177.584 -0.245 0.000 1.051 130 A CA -0.778 51.083 52.037 -0.293 0.000 0.716 130 A CB 1.356 20.033 19.000 -0.538 0.000 1.223 130 A HN 0.758 nan 8.150 nan 0.000 0.425 131 S N 1.014 116.581 115.700 -0.223 0.000 2.449 131 S HA 0.583 5.054 4.470 0.000 0.000 0.310 131 S C -0.305 174.205 174.600 -0.150 0.000 1.096 131 S CA -0.492 57.609 58.200 -0.165 0.000 1.095 131 S CB 1.431 64.567 63.200 -0.107 0.000 1.007 131 S HN 0.651 nan 8.310 nan 0.000 0.474 132 V N 4.030 123.858 119.914 -0.143 0.000 2.370 132 V HA 0.455 4.575 4.120 0.000 0.000 0.283 132 V C -0.204 175.976 176.094 0.143 0.000 1.023 132 V CA -0.665 61.639 62.300 0.007 0.000 0.857 132 V CB 1.400 33.221 31.823 -0.003 0.000 0.985 132 V HN 0.654 nan 8.190 nan 0.000 0.443 133 V N 3.988 124.118 119.914 0.361 0.000 2.483 133 V HA 0.428 4.548 4.120 0.000 0.000 0.295 133 V C -0.085 176.402 176.094 0.655 0.000 1.035 133 V CA -0.466 62.113 62.300 0.465 0.000 0.896 133 V CB 1.806 33.812 31.823 0.305 0.000 0.986 133 V HN 1.012 nan 8.190 nan 0.000 0.447 134 c N 6.773 125.735 118.600 0.603 0.000 2.379 134 c HA 0.809 5.380 4.570 0.000 0.000 0.323 134 c C -0.630 173.635 174.090 0.291 0.000 1.262 134 c CA -0.614 55.918 56.329 0.338 0.000 1.581 134 c CB 0.490 42.983 42.510 -0.028 0.000 2.221 134 c HN 0.841 nan 8.230 nan 0.000 0.497 135 L N 6.760 128.167 121.223 0.308 0.000 2.333 135 L HA 0.781 5.121 4.340 0.000 0.000 0.280 135 L C -1.364 175.663 176.870 0.262 0.000 1.004 135 L CA -0.170 54.864 54.840 0.325 0.000 0.820 135 L CB 1.401 43.729 42.059 0.448 0.000 1.247 135 L HN 0.575 nan 8.230 nan 0.000 0.416 136 L N 5.113 126.464 121.223 0.213 0.000 2.280 136 L HA 0.534 4.874 4.340 0.000 0.000 0.287 136 L C -0.422 176.674 176.870 0.377 0.000 1.023 136 L CA -0.070 54.872 54.840 0.169 0.000 0.819 136 L CB 1.059 43.083 42.059 -0.060 0.000 1.212 136 L HN 0.657 nan 8.230 nan 0.000 0.420 137 N N 2.519 121.429 118.700 0.351 0.000 2.372 137 N HA 0.376 5.117 4.740 0.000 0.000 0.291 137 N C -0.543 175.134 175.510 0.279 0.000 1.024 137 N CA -0.448 52.794 53.050 0.319 0.000 0.873 137 N CB 0.804 39.478 38.487 0.312 0.000 1.206 137 N HN 0.539 nan 8.380 nan 0.000 0.486 138 N N 1.352 120.151 118.700 0.166 0.000 2.727 138 N HA -0.227 4.514 4.740 0.000 0.000 0.251 138 N C -1.224 174.359 175.510 0.121 0.000 1.040 138 N CA 0.393 53.484 53.050 0.069 0.000 0.712 138 N CB -1.404 37.125 38.487 0.069 0.000 0.912 138 N HN 0.406 nan 8.380 nan 0.000 0.545 139 F N -1.017 118.966 119.950 0.056 0.000 2.450 139 F HA 0.826 5.353 4.527 0.000 0.000 0.328 139 F C -0.182 175.769 175.800 0.253 0.000 1.068 139 F CA -1.270 56.729 58.000 -0.001 0.000 1.007 139 F CB 0.894 39.697 39.000 -0.327 0.000 1.251 139 F HN 0.039 nan 8.300 nan 0.000 0.492 140 Y N 2.007 122.511 120.300 0.341 0.000 2.480 140 Y HA 0.469 5.019 4.550 0.000 0.000 0.329 140 Y C -2.922 173.271 175.900 0.488 0.000 1.127 140 Y CA -2.245 56.089 58.100 0.390 0.000 1.037 140 Y CB 2.315 40.899 38.460 0.207 0.000 1.320 140 Y HN 0.530 nan 8.280 nan 0.000 0.446 141 P HA 0.233 nan 4.420 nan 0.000 0.297 141 P C 0.002 177.269 177.300 -0.054 0.000 1.303 141 P CA -0.030 62.591 63.100 -0.798 0.000 0.753 141 P CB 1.217 32.516 31.700 -0.669 0.000 1.281 142 R N -0.652 119.669 120.500 -0.298 0.000 2.115 142 R HA -0.015 4.325 4.340 0.000 0.000 0.226 142 R C 0.509 176.857 176.300 0.081 0.000 1.100 142 R CA 0.666 56.608 56.100 -0.262 0.000 0.980 142 R CB -0.097 29.711 30.300 -0.820 0.000 0.875 142 R HN 0.532 nan 8.270 nan 0.000 0.445 143 E N 0.418 120.596 120.200 -0.037 0.000 2.417 143 E HA 0.196 4.546 4.350 0.000 0.000 0.261 143 E C -0.976 175.632 176.600 0.013 0.000 1.000 143 E CA 0.176 56.553 56.400 -0.039 0.000 0.919 143 E CB 1.144 30.784 29.700 -0.100 0.000 0.955 143 E HN 0.287 nan 8.360 nan 0.000 0.455 144 A N 3.843 126.653 122.820 -0.016 0.000 2.540 144 A HA 0.377 4.698 4.320 0.000 0.000 0.297 144 A C -1.024 176.507 177.584 -0.088 0.000 1.056 144 A CA -0.796 51.196 52.037 -0.074 0.000 0.700 144 A CB 1.438 20.273 19.000 -0.276 0.000 1.280 144 A HN 0.468 nan 8.150 nan 0.000 0.398 145 K N 1.333 121.675 120.400 -0.096 0.000 2.206 145 K HA 0.676 4.997 4.320 0.000 0.000 0.264 145 K C -1.305 175.223 176.600 -0.119 0.000 0.967 145 K CA -0.490 55.746 56.287 -0.084 0.000 0.844 145 K CB 1.892 34.350 32.500 -0.070 0.000 1.099 145 K HN 0.474 nan 8.250 nan 0.000 0.441 146 V N 4.130 123.976 119.914 -0.113 0.000 2.487 146 V HA 0.294 4.414 4.120 0.000 0.000 0.298 146 V C -0.767 175.229 176.094 -0.164 0.000 1.028 146 V CA -0.799 61.390 62.300 -0.185 0.000 0.860 146 V CB 1.682 33.388 31.823 -0.194 0.000 0.991 146 V HN 0.760 nan 8.190 nan 0.000 0.427 147 Q N 3.303 122.973 119.800 -0.216 0.000 2.330 147 Q HA 0.436 4.776 4.340 0.000 0.000 0.269 147 Q C -1.562 174.329 176.000 -0.181 0.000 1.022 147 Q CA -0.431 55.301 55.803 -0.119 0.000 0.796 147 Q CB 2.679 31.377 28.738 -0.067 0.000 1.271 147 Q HN 0.717 nan 8.270 nan 0.000 0.450 148 W N 2.398 123.699 121.300 0.001 0.000 2.417 148 W HA 0.420 5.080 4.660 0.000 0.000 0.317 148 W C 0.006 176.511 176.519 -0.024 0.000 1.121 148 W CA -0.377 56.973 57.345 0.009 0.000 1.208 148 W CB 1.190 30.671 29.460 0.036 0.000 1.253 148 W HN 0.208 nan 8.180 nan 0.000 0.533 149 K N 2.322 122.862 120.400 0.234 0.000 2.427 149 K HA 0.625 4.945 4.320 0.000 0.000 0.252 149 K C -1.516 175.070 176.600 -0.024 0.000 0.931 149 K CA -1.088 55.236 56.287 0.062 0.000 0.793 149 K CB 2.645 35.139 32.500 -0.010 0.000 1.211 149 K HN 0.125 nan 8.250 nan 0.000 0.426 150 V N 2.728 122.542 119.914 -0.167 0.000 2.444 150 V HA 0.107 4.227 4.120 0.000 0.000 0.294 150 V C -0.480 175.361 176.094 -0.422 0.000 1.022 150 V CA -0.651 61.393 62.300 -0.428 0.000 0.850 150 V CB 1.367 32.888 31.823 -0.504 0.000 0.992 150 V HN 0.854 nan 8.190 nan 0.000 0.426 151 D N 4.156 124.319 120.400 -0.395 0.000 2.701 151 D HA -0.248 4.392 4.640 0.000 0.000 0.235 151 D C 1.003 177.209 176.300 -0.157 0.000 1.155 151 D CA 1.468 55.332 54.000 -0.227 0.000 0.649 151 D CB -0.985 39.727 40.800 -0.147 0.000 1.050 151 D HN 0.972 nan 8.370 nan 0.000 0.425 152 N N -2.868 115.745 118.700 -0.144 0.000 2.936 152 N HA -0.260 4.480 4.740 0.000 0.000 0.236 152 N C 0.069 175.529 175.510 -0.083 0.000 0.930 152 N CA 0.826 53.819 53.050 -0.095 0.000 0.966 152 N CB -0.636 37.807 38.487 -0.072 0.000 1.090 152 N HN 0.447 nan 8.380 nan 0.000 0.592 153 A N 1.030 123.786 122.820 -0.108 0.000 2.301 153 A HA 0.596 4.917 4.320 0.000 0.000 0.298 153 A C 0.404 177.954 177.584 -0.057 0.000 1.185 153 A CA -0.349 51.638 52.037 -0.084 0.000 0.830 153 A CB 0.609 19.544 19.000 -0.109 0.000 1.112 153 A HN 0.252 nan 8.150 nan 0.000 0.508 154 L N 2.810 124.016 121.223 -0.028 0.000 2.462 154 L HA 0.094 4.434 4.340 0.000 0.000 0.272 154 L C 0.417 177.298 176.870 0.017 0.000 1.166 154 L CA -0.142 54.701 54.840 0.004 0.000 0.880 154 L CB 0.317 42.378 42.059 0.003 0.000 1.142 154 L HN 0.640 nan 8.230 nan 0.000 0.473 155 Q N 2.178 122.016 119.800 0.064 0.000 2.230 155 Q HA 0.457 4.797 4.340 0.000 0.000 0.248 155 Q C -0.574 175.471 176.000 0.074 0.000 0.915 155 Q CA -0.186 55.657 55.803 0.066 0.000 0.900 155 Q CB 2.024 30.826 28.738 0.107 0.000 1.229 155 Q HN 0.571 nan 8.270 nan 0.000 0.439 156 S N -0.672 115.056 115.700 0.046 0.000 2.575 156 S HA 0.531 5.002 4.470 0.000 0.000 0.278 156 S C 0.131 174.751 174.600 0.033 0.000 1.139 156 S CA 0.232 58.459 58.200 0.044 0.000 0.954 156 S CB 0.943 64.160 63.200 0.029 0.000 1.054 156 S HN 0.857 nan 8.310 nan 0.000 0.483 157 G N 3.667 112.491 108.800 0.039 0.000 2.258 157 G HA2 -0.253 3.707 3.960 0.000 0.000 0.274 157 G HA3 -0.253 3.707 3.960 0.000 0.000 0.274 157 G C 0.022 174.931 174.900 0.016 0.000 1.021 157 G CA 0.708 45.825 45.100 0.029 0.000 0.798 157 G HN 1.049 nan 8.290 nan 0.000 0.507 158 N N -0.869 117.834 118.700 0.006 0.000 2.451 158 N HA 0.335 5.075 4.740 0.000 0.000 0.271 158 N C 0.003 175.476 175.510 -0.061 0.000 1.410 158 N CA 0.421 53.456 53.050 -0.025 0.000 0.884 158 N CB 0.208 38.674 38.487 -0.035 0.000 1.332 158 N HN 0.874 nan 8.380 nan 0.000 0.498 159 S N -1.036 114.655 115.700 -0.015 0.000 2.569 159 S HA 0.672 5.142 4.470 0.000 0.000 0.280 159 S C -0.884 173.755 174.600 0.066 0.000 1.111 159 S CA -0.582 57.617 58.200 -0.001 0.000 0.887 159 S CB 2.639 65.883 63.200 0.072 0.000 1.095 159 S HN 0.155 nan 8.310 nan 0.000 0.476 160 Q N 0.198 120.049 119.800 0.084 0.000 2.484 160 Q HA 0.642 4.982 4.340 0.000 0.000 0.285 160 Q C -1.495 174.583 176.000 0.130 0.000 1.097 160 Q CA -0.764 55.094 55.803 0.091 0.000 0.802 160 Q CB 2.594 31.366 28.738 0.057 0.000 1.444 160 Q HN 0.837 nan 8.270 nan 0.000 0.429 161 E N 0.100 120.367 120.200 0.112 0.000 2.390 161 E HA 0.605 4.956 4.350 0.000 0.000 0.277 161 E C -1.919 174.742 176.600 0.101 0.000 0.939 161 E CA -0.351 56.124 56.400 0.124 0.000 0.769 161 E CB 2.329 32.099 29.700 0.118 0.000 1.251 161 E HN 0.362 nan 8.360 nan 0.000 0.450 162 S N 1.920 117.687 115.700 0.111 0.000 2.543 162 S HA 0.474 4.944 4.470 0.000 0.000 0.273 162 S C -2.008 172.664 174.600 0.119 0.000 1.152 162 S CA -0.603 57.656 58.200 0.099 0.000 0.910 162 S CB 1.675 64.926 63.200 0.086 0.000 1.105 162 S HN 0.340 nan 8.310 nan 0.000 0.465 163 V N 4.549 124.530 119.914 0.112 0.000 2.735 163 V HA 0.855 4.975 4.120 0.000 0.000 0.310 163 V C 0.268 176.433 176.094 0.119 0.000 1.061 163 V CA 0.023 62.405 62.300 0.138 0.000 0.913 163 V CB 1.954 33.859 31.823 0.137 0.000 1.005 163 V HN 1.129 nan 8.190 nan 0.000 0.428 164 T N 3.049 117.678 114.554 0.125 0.000 2.788 164 T HA 0.470 4.820 4.350 0.000 0.000 0.287 164 T C 0.117 174.896 174.700 0.132 0.000 1.007 164 T CA -0.533 61.620 62.100 0.087 0.000 1.005 164 T CB 0.729 69.620 68.868 0.039 0.000 1.012 164 T HN 0.787 nan 8.240 nan 0.000 0.530 165 E N 0.513 120.749 120.200 0.061 0.000 2.371 165 E HA 0.073 4.424 4.350 0.000 0.000 0.257 165 E C 0.114 176.668 176.600 -0.077 0.000 1.134 165 E CA -0.461 55.973 56.400 0.057 0.000 0.919 165 E CB 0.589 30.288 29.700 -0.001 0.000 1.025 165 E HN 0.652 nan 8.360 nan 0.000 0.438 166 Q N 1.800 121.482 119.800 -0.196 0.000 2.286 166 Q HA -0.097 4.243 4.340 0.000 0.000 0.290 166 Q C -0.225 175.594 176.000 -0.302 0.000 1.049 166 Q CA 0.161 55.628 55.803 -0.560 0.000 0.923 166 Q CB 0.517 28.957 28.738 -0.497 0.000 1.183 166 Q HN 0.365 nan 8.270 nan 0.000 0.383 167 D N 1.771 121.989 120.400 -0.304 0.000 2.425 167 D HA -0.060 4.580 4.640 0.000 0.000 0.247 167 D C 0.634 176.842 176.300 -0.152 0.000 1.147 167 D CA 0.322 54.212 54.000 -0.183 0.000 0.879 167 D CB 1.010 41.715 40.800 -0.159 0.000 1.179 167 D HN 0.700 nan 8.370 nan 0.000 0.456 168 S N 3.151 118.787 115.700 -0.108 0.000 2.555 168 S HA -0.047 4.423 4.470 0.000 0.000 0.230 168 S C 1.260 175.816 174.600 -0.073 0.000 0.978 168 S CA 0.559 58.709 58.200 -0.083 0.000 0.934 168 S CB 0.311 63.474 63.200 -0.062 0.000 0.766 168 S HN 0.466 nan 8.310 nan 0.000 0.533 169 K N 1.021 121.374 120.400 -0.078 0.000 2.266 169 K HA 0.100 4.420 4.320 0.000 0.000 0.209 169 K C 1.261 177.817 176.600 -0.074 0.000 1.065 169 K CA 0.941 57.189 56.287 -0.064 0.000 0.946 169 K CB 0.016 32.485 32.500 -0.052 0.000 1.069 169 K HN 0.444 nan 8.250 nan 0.000 0.472 170 D N -0.519 119.830 120.400 -0.084 0.000 2.339 170 D HA 0.046 4.686 4.640 0.000 0.000 0.217 170 D C -0.131 176.093 176.300 -0.127 0.000 1.050 170 D CA 0.181 54.129 54.000 -0.086 0.000 0.856 170 D CB 0.477 41.240 40.800 -0.061 0.000 0.922 170 D HN -0.046 nan 8.370 nan 0.000 0.518 171 S N -0.981 114.622 115.700 -0.161 0.000 3.561 171 S HA -0.175 4.295 4.470 0.000 0.000 0.318 171 S C 0.485 174.930 174.600 -0.258 0.000 1.181 171 S CA 0.996 59.062 58.200 -0.224 0.000 0.916 171 S CB -2.610 60.444 63.200 -0.244 0.000 0.966 171 S HN 0.850 nan 8.310 nan 0.000 0.550 172 T N -1.200 113.211 114.554 -0.238 0.000 2.944 172 T HA 0.753 5.103 4.350 0.000 0.000 0.284 172 T C -0.279 174.137 174.700 -0.473 0.000 1.010 172 T CA -0.636 61.334 62.100 -0.218 0.000 1.025 172 T CB 1.059 69.868 68.868 -0.099 0.000 1.079 172 T HN 0.165 nan 8.240 nan 0.000 0.516 173 Y N -0.446 119.625 120.300 -0.381 0.000 2.528 173 Y HA 0.664 5.214 4.550 0.000 0.000 0.335 173 Y C 0.679 176.141 175.900 -0.730 0.000 1.093 173 Y CA -0.808 56.954 58.100 -0.564 0.000 1.134 173 Y CB 2.384 40.401 38.460 -0.739 0.000 1.253 173 Y HN 0.741 nan 8.280 nan 0.000 0.478 174 S N 1.619 117.220 115.700 -0.165 0.000 2.570 174 S HA 0.724 5.194 4.470 0.000 0.000 0.286 174 S C -1.742 173.025 174.600 0.278 0.000 1.099 174 S CA -0.771 57.488 58.200 0.100 0.000 0.913 174 S CB 1.814 65.076 63.200 0.104 0.000 1.085 174 S HN 0.563 nan 8.310 nan 0.000 0.480 175 L N 1.565 123.049 121.223 0.435 0.000 2.422 175 L HA 0.799 5.139 4.340 0.000 0.000 0.264 175 L C -0.974 176.037 176.870 0.235 0.000 0.984 175 L CA -0.125 54.914 54.840 0.331 0.000 0.819 175 L CB 2.109 44.392 42.059 0.373 0.000 1.330 175 L HN 0.662 nan 8.230 nan 0.000 0.410 176 S N 2.337 118.151 115.700 0.190 0.000 2.532 176 S HA 0.716 5.186 4.470 0.000 0.000 0.299 176 S C -1.221 173.496 174.600 0.195 0.000 1.105 176 S CA -0.372 57.940 58.200 0.186 0.000 1.018 176 S CB 1.682 64.970 63.200 0.147 0.000 1.021 176 S HN 0.682 nan 8.310 nan 0.000 0.483 177 S N 2.928 118.782 115.700 0.257 0.000 2.521 177 S HA 0.736 5.206 4.470 0.000 0.000 0.295 177 S C -1.067 173.796 174.600 0.439 0.000 1.098 177 S CA -0.375 58.029 58.200 0.340 0.000 0.999 177 S CB 1.519 64.957 63.200 0.395 0.000 1.034 177 S HN 0.727 nan 8.310 nan 0.000 0.483 178 T N 4.529 119.251 114.554 0.280 0.000 2.792 178 T HA 0.482 4.832 4.350 0.000 0.000 0.280 178 T C -0.995 173.630 174.700 -0.125 0.000 0.990 178 T CA -0.392 61.772 62.100 0.107 0.000 0.960 178 T CB 1.121 70.015 68.868 0.043 0.000 0.939 178 T HN 0.533 nan 8.240 nan 0.000 0.439 179 L N 3.883 124.811 121.223 -0.491 0.000 2.272 179 L HA 0.570 4.910 4.340 0.000 0.000 0.289 179 L C -0.249 176.416 176.870 -0.342 0.000 1.032 179 L CA 0.171 54.600 54.840 -0.686 0.000 0.810 179 L CB 1.073 42.277 42.059 -1.425 0.000 1.205 179 L HN 0.594 nan 8.230 nan 0.000 0.422 180 T N 6.898 121.327 114.554 -0.209 0.000 2.770 180 T HA 0.700 5.050 4.350 0.000 0.000 0.283 180 T C -0.473 174.182 174.700 -0.076 0.000 0.988 180 T CA -0.363 61.662 62.100 -0.124 0.000 0.957 180 T CB 0.664 69.484 68.868 -0.081 0.000 0.930 180 T HN 0.539 nan 8.240 nan 0.000 0.443 181 L N 0.527 121.724 121.223 -0.042 0.000 2.341 181 L HA 0.829 5.169 4.340 0.000 0.000 0.254 181 L C 0.320 177.207 176.870 0.028 0.000 1.040 181 L CA -1.454 53.401 54.840 0.024 0.000 0.837 181 L CB 1.530 43.654 42.059 0.108 0.000 1.425 181 L HN 0.552 nan 8.230 nan 0.000 0.414 182 S N -0.915 114.818 115.700 0.055 0.000 2.593 182 S HA 0.179 4.649 4.470 0.000 0.000 0.269 182 S C 0.782 175.437 174.600 0.091 0.000 1.334 182 S CA -0.368 57.862 58.200 0.049 0.000 1.015 182 S CB 1.368 64.597 63.200 0.048 0.000 0.912 182 S HN 0.855 nan 8.310 nan 0.000 0.541 183 K N 1.222 121.663 120.400 0.068 0.000 2.044 183 K HA -0.198 4.122 4.320 0.000 0.000 0.210 183 K C 2.278 178.968 176.600 0.150 0.000 1.049 183 K CA 1.519 57.873 56.287 0.113 0.000 0.927 183 K CB -0.949 31.590 32.500 0.065 0.000 0.713 183 K HN 0.802 nan 8.250 nan 0.000 0.443 184 A N 1.584 124.459 122.820 0.092 0.000 1.892 184 A HA -0.224 4.096 4.320 0.000 0.000 0.218 184 A C 1.725 179.355 177.584 0.075 0.000 1.188 184 A CA 2.244 54.321 52.037 0.068 0.000 0.631 184 A CB -0.666 18.359 19.000 0.041 0.000 0.822 184 A HN 0.424 nan 8.150 nan 0.000 0.447 185 D N -2.123 118.343 120.400 0.110 0.000 2.144 185 D HA -0.108 4.532 4.640 0.000 0.000 0.200 185 D C 1.630 178.075 176.300 0.243 0.000 0.978 185 D CA 1.216 55.301 54.000 0.142 0.000 0.833 185 D CB -0.413 40.486 40.800 0.165 0.000 0.961 185 D HN 0.594 nan 8.370 nan 0.000 0.470 186 Y N 1.909 122.298 120.300 0.150 0.000 2.274 186 Y HA -0.146 4.404 4.550 0.000 0.000 0.290 186 Y C 1.756 177.773 175.900 0.195 0.000 1.145 186 Y CA 1.321 59.545 58.100 0.206 0.000 1.203 186 Y CB 0.152 38.651 38.460 0.065 0.000 0.984 186 Y HN -0.070 nan 8.280 nan 0.000 0.533 187 E N -0.027 120.193 120.200 0.033 0.000 2.427 187 E HA -0.106 4.244 4.350 0.000 0.000 0.196 187 E C 1.526 178.056 176.600 -0.118 0.000 1.028 187 E CA 0.607 56.968 56.400 -0.066 0.000 0.864 187 E CB -0.019 29.689 29.700 0.012 0.000 0.813 187 E HN 0.557 nan 8.360 nan 0.000 0.514 188 K N 0.035 120.324 120.400 -0.185 0.000 2.426 188 K HA 0.043 4.363 4.320 0.000 0.000 0.193 188 K C 0.350 176.616 176.600 -0.556 0.000 1.028 188 K CA 0.428 56.487 56.287 -0.381 0.000 1.047 188 K CB 0.360 32.549 32.500 -0.518 0.000 0.821 188 K HN 0.085 nan 8.250 nan 0.000 0.513 189 H N -0.684 118.350 119.070 -0.059 0.000 2.768 189 H HA 0.199 4.756 4.556 0.000 0.000 0.371 189 H C 0.211 175.463 175.328 -0.127 0.000 1.151 189 H CA -0.567 55.398 56.048 -0.138 0.000 1.165 189 H CB 2.261 31.867 29.762 -0.260 0.000 1.722 189 H HN -0.191 nan 8.280 nan 0.000 0.543 190 K N 1.115 121.492 120.400 -0.038 0.000 2.108 190 K HA 0.158 4.478 4.320 0.000 0.000 0.204 190 K C 0.009 176.563 176.600 -0.077 0.000 1.036 190 K CA 0.463 56.736 56.287 -0.024 0.000 0.965 190 K CB 0.578 33.062 32.500 -0.028 0.000 0.804 190 K HN 0.198 nan 8.250 nan 0.000 0.454 191 V N 2.511 122.276 119.914 -0.247 0.000 2.383 191 V HA 0.215 4.335 4.120 0.000 0.000 0.275 191 V C -1.131 174.649 176.094 -0.524 0.000 1.036 191 V CA -0.613 61.523 62.300 -0.274 0.000 0.889 191 V CB 0.611 32.326 31.823 -0.181 0.000 0.985 191 V HN 0.121 nan 8.190 nan 0.000 0.459 192 Y N 3.052 123.094 120.300 -0.430 0.000 2.328 192 Y HA 0.740 5.290 4.550 0.000 0.000 0.337 192 Y C 0.367 176.148 175.900 -0.197 0.000 0.966 192 Y CA -0.459 57.440 58.100 -0.335 0.000 1.136 192 Y CB 1.924 40.054 38.460 -0.551 0.000 1.170 192 Y HN 0.728 nan 8.280 nan 0.000 0.470 193 A N 2.045 124.926 122.820 0.102 0.000 2.386 193 A HA 0.666 4.987 4.320 0.000 0.000 0.311 193 A C -1.343 176.258 177.584 0.029 0.000 1.068 193 A CA -0.743 51.327 52.037 0.054 0.000 0.743 193 A CB 1.044 20.027 19.000 -0.028 0.000 1.258 193 A HN 0.857 nan 8.150 nan 0.000 0.429 194 c N 2.127 120.622 118.600 -0.175 0.000 2.281 194 c HA 0.724 5.294 4.570 0.000 0.000 0.323 194 c C -0.208 173.679 174.090 -0.338 0.000 1.270 194 c CA -0.308 55.695 56.329 -0.543 0.000 1.559 194 c CB -0.376 41.752 42.510 -0.636 0.000 2.239 194 c HN 0.921 nan 8.230 nan 0.000 0.488 195 E N 4.355 124.360 120.200 -0.325 0.000 2.171 195 E HA 0.679 5.029 4.350 0.000 0.000 0.271 195 E C -1.496 174.976 176.600 -0.213 0.000 0.916 195 E CA -0.452 55.822 56.400 -0.210 0.000 0.774 195 E CB 1.670 31.284 29.700 -0.144 0.000 1.128 195 E HN 0.624 nan 8.360 nan 0.000 0.403 196 V N 3.973 123.780 119.914 -0.178 0.000 2.483 196 V HA 0.356 4.476 4.120 0.000 0.000 0.297 196 V C -0.206 175.813 176.094 -0.124 0.000 1.027 196 V CA -0.711 61.484 62.300 -0.175 0.000 0.855 196 V CB 1.730 33.432 31.823 -0.201 0.000 0.995 196 V HN 0.854 nan 8.190 nan 0.000 0.424 197 T N 1.229 115.721 114.554 -0.103 0.000 2.823 197 T HA 0.726 5.076 4.350 0.000 0.000 0.279 197 T C -0.780 173.908 174.700 -0.022 0.000 0.998 197 T CA -0.588 61.474 62.100 -0.062 0.000 0.994 197 T CB 1.812 70.642 68.868 -0.063 0.000 0.960 197 T HN 0.800 nan 8.240 nan 0.000 0.448 198 H N 1.227 120.224 119.070 -0.121 0.000 3.064 198 H HA 0.244 4.800 4.556 0.000 0.000 0.352 198 H C 0.384 175.677 175.328 -0.059 0.000 1.260 198 H CA -0.483 55.498 56.048 -0.112 0.000 1.160 198 H CB 2.452 32.121 29.762 -0.155 0.000 1.879 198 H HN 0.825 nan 8.280 nan 0.000 0.544 199 Q N 2.124 121.592 119.800 -0.552 0.000 2.181 199 Q HA -0.081 4.259 4.340 0.000 0.000 0.205 199 Q C 1.424 177.396 176.000 -0.046 0.000 0.980 199 Q CA 1.913 57.550 55.803 -0.275 0.000 0.862 199 Q CB -0.191 28.346 28.738 -0.336 0.000 0.905 199 Q HN 0.818 nan 8.270 nan 0.000 0.429 200 G N 0.061 108.969 108.800 0.181 0.000 2.650 200 G HA2 0.053 4.013 3.960 0.000 0.000 0.214 200 G HA3 0.053 4.013 3.960 0.000 0.000 0.214 200 G C 0.342 175.326 174.900 0.141 0.000 1.136 200 G CA -0.079 45.162 45.100 0.235 0.000 0.789 200 G HN 0.167 nan 8.290 nan 0.000 0.536 201 L N 1.231 122.525 121.223 0.117 0.000 2.295 201 L HA 0.264 4.604 4.340 0.000 0.000 0.285 201 L C 1.476 178.355 176.870 0.016 0.000 1.035 201 L CA -0.543 54.324 54.840 0.044 0.000 0.806 201 L CB 2.069 44.141 42.059 0.022 0.000 1.214 201 L HN 0.117 nan 8.230 nan 0.000 0.426 202 S N -0.211 115.492 115.700 0.005 0.000 2.562 202 S HA 0.064 4.534 4.470 0.000 0.000 0.221 202 S C 0.542 175.134 174.600 -0.014 0.000 0.975 202 S CA 0.177 58.374 58.200 -0.005 0.000 0.918 202 S CB -0.072 63.126 63.200 -0.003 0.000 0.772 202 S HN 0.712 nan 8.310 nan 0.000 0.531 203 S N 0.130 115.819 115.700 -0.019 0.000 2.552 203 S HA 0.621 5.091 4.470 0.000 0.000 0.272 203 S C -3.570 171.008 174.600 -0.036 0.000 1.150 203 S CA -1.321 56.862 58.200 -0.027 0.000 0.849 203 S CB 0.595 63.779 63.200 -0.027 0.000 1.113 203 S HN 0.014 nan 8.310 nan 0.000 0.458 204 P HA 0.320 nan 4.420 nan 0.000 0.268 204 P C -0.944 176.315 177.300 -0.068 0.000 1.205 204 P CA -0.437 62.628 63.100 -0.059 0.000 0.771 204 P CB 0.444 32.105 31.700 -0.064 0.000 0.858 205 V N 3.449 123.312 119.914 -0.085 0.000 2.439 205 V HA 0.298 4.418 4.120 0.000 0.000 0.282 205 V C 0.360 176.385 176.094 -0.115 0.000 1.039 205 V CA 0.059 62.300 62.300 -0.098 0.000 0.913 205 V CB 1.434 33.188 31.823 -0.114 0.000 0.983 205 V HN 0.549 nan 8.190 nan 0.000 0.460 206 T N 5.723 120.215 114.554 -0.102 0.000 2.807 206 T HA 0.487 4.837 4.350 0.000 0.000 0.279 206 T C -0.447 174.195 174.700 -0.096 0.000 0.993 206 T CA -0.804 61.233 62.100 -0.105 0.000 0.970 206 T CB 1.131 69.950 68.868 -0.082 0.000 0.950 206 T HN 0.418 nan 8.240 nan 0.000 0.441 207 K N 2.394 122.734 120.400 -0.101 0.000 2.270 207 K HA 0.759 5.079 4.320 0.000 0.000 0.255 207 K C -0.370 176.230 176.600 -0.000 0.000 0.936 207 K CA -0.685 55.566 56.287 -0.061 0.000 0.809 207 K CB 2.072 34.519 32.500 -0.088 0.000 1.131 207 K HN 0.822 nan 8.250 nan 0.000 0.427 208 S N 0.984 116.713 115.700 0.049 0.000 2.638 208 S HA 0.821 5.291 4.470 0.000 0.000 0.274 208 S C -0.881 173.836 174.600 0.195 0.000 1.157 208 S CA -0.956 57.291 58.200 0.078 0.000 0.826 208 S CB 1.236 64.432 63.200 -0.008 0.000 1.139 208 S HN 0.499 nan 8.310 nan 0.000 0.474 209 F N -0.968 119.065 119.950 0.138 0.000 2.626 209 F HA 0.768 5.295 4.527 0.000 0.000 0.311 209 F C -1.425 174.478 175.800 0.171 0.000 1.088 209 F CA -1.089 56.989 58.000 0.130 0.000 0.949 209 F CB 1.028 40.106 39.000 0.130 0.000 1.322 209 F HN 0.459 nan 8.300 nan 0.000 0.461 210 N N 1.959 120.834 118.700 0.292 0.000 2.425 210 N HA 0.257 4.997 4.740 0.000 0.000 0.268 210 N C -0.761 174.968 175.510 0.365 0.000 0.991 210 N CA -0.615 52.554 53.050 0.199 0.000 0.931 210 N CB 1.767 40.329 38.487 0.124 0.000 1.130 210 N HN 0.694 nan 8.380 nan 0.000 0.493 211 R N 1.108 121.807 120.500 0.332 0.000 2.494 211 R HA 0.045 4.385 4.340 0.000 0.000 0.291 211 R C 0.684 177.094 176.300 0.185 0.000 0.953 211 R CA 1.115 57.397 56.100 0.304 0.000 1.098 211 R CB -0.185 30.157 30.300 0.071 0.000 0.911 211 R HN 0.847 nan 8.270 nan 0.000 0.407 212 G N 2.993 111.902 108.800 0.180 0.000 2.246 212 G HA2 -0.278 3.682 3.960 0.000 0.000 0.273 212 G HA3 -0.278 3.682 3.960 0.000 0.000 0.273 212 G C -0.363 174.599 174.900 0.104 0.000 1.055 212 G CA 0.636 45.806 45.100 0.115 0.000 0.851 212 G HN 0.691 nan 8.290 nan 0.000 0.500 213 E N 0.000 120.278 120.200 0.130 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.463 56.400 0.106 0.000 0.976 213 E CB 0.000 29.765 29.700 0.108 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440