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_M 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 0.000 176.586 176.600 -0.024 0.000 1.382 1 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 2 L N 1.894 123.103 121.223 -0.023 0.000 2.426 2 L HA 0.323 4.664 4.340 0.000 0.000 0.271 2 L C -0.817 176.044 176.870 -0.016 0.000 1.169 2 L CA 0.052 54.889 54.840 -0.006 0.000 0.836 2 L CB 0.924 42.990 42.059 0.011 0.000 1.112 2 L HN 0.195 nan 8.230 nan 0.000 0.465 3 V N 5.750 125.661 119.914 -0.005 0.000 2.444 3 V HA 0.391 4.512 4.120 0.000 0.000 0.294 3 V C -0.421 175.675 176.094 0.004 0.000 1.022 3 V CA -0.746 61.554 62.300 -0.000 0.000 0.850 3 V CB 1.703 33.530 31.823 0.007 0.000 0.992 3 V HN 0.517 nan 8.190 nan 0.000 0.426 4 V N 4.068 123.984 119.914 0.004 0.000 2.407 4 V HA 0.546 4.667 4.120 0.000 0.000 0.278 4 V C 0.335 176.448 176.094 0.032 0.000 1.037 4 V CA -0.075 62.227 62.300 0.003 0.000 0.900 4 V CB 1.727 33.534 31.823 -0.026 0.000 0.983 4 V HN 0.942 nan 8.190 nan 0.000 0.459 5 T N 5.467 120.043 114.554 0.037 0.000 2.861 5 T HA 0.580 4.930 4.350 0.000 0.000 0.287 5 T C -0.642 174.102 174.700 0.073 0.000 1.003 5 T CA -0.576 61.558 62.100 0.057 0.000 0.977 5 T CB 1.670 70.567 68.868 0.049 0.000 0.996 5 T HN 0.719 nan 8.240 nan 0.000 0.448 6 Q N 1.240 121.096 119.800 0.093 0.000 2.433 6 Q HA 0.445 4.785 4.340 0.000 0.000 0.279 6 Q C -0.901 175.161 176.000 0.103 0.000 1.105 6 Q CA -1.168 54.708 55.803 0.121 0.000 0.815 6 Q CB 2.049 30.878 28.738 0.152 0.000 1.403 6 Q HN 0.531 nan 8.270 nan 0.000 0.435 7 E N 0.284 120.548 120.200 0.107 0.000 2.442 7 E HA -0.015 4.336 4.350 0.000 0.000 0.262 7 E C 0.226 176.874 176.600 0.079 0.000 1.004 7 E CA 0.271 56.721 56.400 0.083 0.000 0.928 7 E CB 0.579 30.325 29.700 0.076 0.000 0.937 7 E HN 0.463 nan 8.360 nan 0.000 0.446 8 S N 1.020 116.759 115.700 0.064 0.000 2.368 8 S HA 0.010 4.480 4.470 0.000 0.000 0.224 8 S C 0.506 175.139 174.600 0.056 0.000 1.029 8 S CA 1.106 59.341 58.200 0.057 0.000 0.988 8 S CB 0.107 63.336 63.200 0.049 0.000 0.838 8 S HN 0.641 nan 8.310 nan 0.000 0.462 12 T N 0.272 114.863 114.554 0.063 0.000 2.841 12 T HA 0.660 5.010 4.350 0.000 0.000 0.283 12 T C -0.656 174.074 174.700 0.049 0.000 1.000 12 T CA -0.519 61.628 62.100 0.079 0.000 0.977 12 T CB 2.156 71.086 68.868 0.104 0.000 0.979 12 T HN 0.601 nan 8.240 nan 0.000 0.446 13 T N 1.199 115.776 114.554 0.039 0.000 2.894 13 T HA 0.577 4.927 4.350 0.000 0.000 0.309 13 T C -0.712 173.987 174.700 -0.002 0.000 1.208 13 T CA -0.521 61.583 62.100 0.007 0.000 1.016 13 T CB 1.329 70.185 68.868 -0.020 0.000 1.192 13 T HN 0.499 nan 8.240 nan 0.000 0.491 14 S N 3.577 119.268 115.700 -0.015 0.000 2.646 14 S HA 0.586 5.057 4.470 0.000 0.000 0.276 14 S C -2.540 172.033 174.600 -0.045 0.000 1.222 14 S CA -1.023 57.160 58.200 -0.030 0.000 1.014 14 S CB 0.965 64.151 63.200 -0.024 0.000 0.991 14 S HN 0.591 nan 8.310 nan 0.000 0.533 15 P HA 0.218 nan 4.420 nan 0.000 0.265 15 P C 0.951 178.218 177.300 -0.054 0.000 1.193 15 P CA 0.848 63.913 63.100 -0.057 0.000 0.765 15 P CB 0.192 31.856 31.700 -0.059 0.000 0.823 16 G N 1.429 110.192 108.800 -0.062 0.000 2.253 16 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 16 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 16 G C 0.210 175.073 174.900 -0.062 0.000 0.998 16 G CA -0.119 44.945 45.100 -0.060 0.000 0.621 16 G HN 0.551 nan 8.290 nan 0.000 0.524 17 E N 0.621 120.784 120.200 -0.061 0.000 2.345 17 E HA 0.517 4.867 4.350 0.000 0.000 0.259 17 E C -0.036 176.517 176.600 -0.078 0.000 1.117 17 E CA 0.120 56.485 56.400 -0.058 0.000 0.913 17 E CB 0.607 30.280 29.700 -0.045 0.000 1.057 17 E HN 0.132 nan 8.360 nan 0.000 0.432 18 T N 1.135 115.644 114.554 -0.074 0.000 2.837 18 T HA 0.385 4.735 4.350 0.000 0.000 0.285 18 T C -0.970 173.677 174.700 -0.089 0.000 0.984 18 T CA -0.497 61.547 62.100 -0.093 0.000 1.049 18 T CB 1.130 69.950 68.868 -0.080 0.000 0.947 18 T HN 0.134 nan 8.240 nan 0.000 0.472 19 V N 3.395 123.239 119.914 -0.117 0.000 2.789 19 V HA 0.702 4.823 4.120 0.000 0.000 0.311 19 V C -0.879 175.132 176.094 -0.138 0.000 1.073 19 V CA -0.398 61.837 62.300 -0.109 0.000 0.921 19 V CB 2.554 34.312 31.823 -0.108 0.000 1.009 19 V HN 0.969 nan 8.190 nan 0.000 0.426 20 T N 7.525 122.014 114.554 -0.109 0.000 2.809 20 T HA 0.616 4.966 4.350 0.000 0.000 0.284 20 T C -0.840 173.801 174.700 -0.098 0.000 0.992 20 T CA -0.260 61.769 62.100 -0.117 0.000 0.957 20 T CB 1.102 69.927 68.868 -0.071 0.000 0.942 20 T HN 0.399 nan 8.240 nan 0.000 0.439 21 L N 3.870 124.997 121.223 -0.161 0.000 2.307 21 L HA 0.623 4.964 4.340 0.000 0.000 0.282 21 L C 1.061 177.976 176.870 0.075 0.000 1.051 21 L CA -0.240 54.562 54.840 -0.064 0.000 0.804 21 L CB 1.336 43.303 42.059 -0.152 0.000 1.197 21 L HN 0.796 nan 8.230 nan 0.000 0.431 22 T N -1.326 113.351 114.554 0.205 0.000 2.942 22 T HA 0.665 5.016 4.350 0.000 0.000 0.289 22 T C -0.682 174.222 174.700 0.339 0.000 1.044 22 T CA -0.825 61.441 62.100 0.277 0.000 1.023 22 T CB 1.755 70.713 68.868 0.151 0.000 1.123 22 T HN 0.651 nan 8.240 nan 0.000 0.512 23 c N 2.920 121.679 118.600 0.265 0.000 2.620 23 c HA 0.746 5.317 4.570 0.000 0.000 0.356 23 c C -0.382 173.754 174.090 0.077 0.000 1.082 23 c CA -0.635 55.771 56.329 0.128 0.000 1.293 23 c CB -0.327 42.178 42.510 -0.008 0.000 1.836 23 c HN 1.250 nan 8.230 nan 0.000 0.453 24 R N 3.583 124.116 120.500 0.055 0.000 2.892 24 R HA 0.901 5.242 4.340 0.000 0.000 0.265 24 R C -0.759 175.554 176.300 0.021 0.000 1.025 24 R CA -0.390 55.734 56.100 0.040 0.000 0.982 24 R CB 1.759 32.087 30.300 0.046 0.000 1.185 24 R HN 0.563 nan 8.270 nan 0.000 0.484 25 S N -0.320 115.390 115.700 0.017 0.000 2.566 25 S HA 0.239 4.710 4.470 0.000 0.000 0.298 25 S C -0.075 174.533 174.600 0.014 0.000 1.083 25 S CA -0.734 57.472 58.200 0.010 0.000 0.978 25 S CB 1.613 64.816 63.200 0.005 0.000 1.073 25 S HN 0.694 nan 8.310 nan 0.000 0.491 26 S N 2.008 117.715 115.700 0.012 0.000 2.767 26 S HA 0.439 4.909 4.470 0.000 0.000 0.253 26 S C -0.282 174.326 174.600 0.013 0.000 1.082 26 S CA -0.452 57.756 58.200 0.013 0.000 1.148 26 S CB -0.619 62.588 63.200 0.012 0.000 0.808 26 S HN 0.538 nan 8.310 nan 0.000 0.466 27 V N 0.660 120.582 119.914 0.013 0.000 2.711 27 V HA 0.582 4.703 4.120 0.000 0.000 0.304 27 V C -0.237 175.857 176.094 0.001 0.000 1.097 27 V CA -0.481 61.824 62.300 0.009 0.000 0.906 27 V CB 1.846 33.683 31.823 0.023 0.000 1.015 27 V HN 0.469 nan 8.190 nan 0.000 0.427 28 T N 1.788 116.329 114.554 -0.022 0.000 2.926 28 T HA 0.322 4.672 4.350 0.000 0.000 0.289 28 T C 1.293 175.939 174.700 -0.089 0.000 1.054 28 T CA 0.354 62.428 62.100 -0.044 0.000 1.015 28 T CB 1.999 70.836 68.868 -0.052 0.000 1.167 28 T HN 0.701 nan 8.240 nan 0.000 0.526 29 T N 1.863 116.355 114.554 -0.105 0.000 2.760 29 T HA -0.116 4.234 4.350 0.000 0.000 0.269 29 T C 1.958 176.395 174.700 -0.438 0.000 1.047 29 T CA 2.168 64.160 62.100 -0.179 0.000 1.139 29 T CB -0.421 68.374 68.868 -0.123 0.000 0.855 29 T HN 0.600 nan 8.240 nan 0.000 0.471 30 S N 1.221 116.688 115.700 -0.388 0.000 2.507 30 S HA -0.031 4.439 4.470 0.000 0.000 0.235 30 S C 1.648 175.939 174.600 -0.516 0.000 0.988 30 S CA 0.649 58.524 58.200 -0.542 0.000 0.944 30 S CB -0.351 62.719 63.200 -0.217 0.000 0.762 30 S HN 0.624 nan 8.310 nan 0.000 0.526 31 N N 0.176 118.709 118.700 -0.280 0.000 2.463 31 N HA 0.079 4.820 4.740 0.000 0.000 0.181 31 N C -0.752 174.844 175.510 0.143 0.000 1.078 31 N CA -0.051 52.986 53.050 -0.021 0.000 0.902 31 N CB -0.194 38.293 38.487 0.001 0.000 0.970 31 N HN 0.265 nan 8.380 nan 0.000 0.451 32 Y N -0.464 119.913 120.300 0.128 0.000 2.981 32 Y HA -0.286 4.265 4.550 0.000 0.000 0.204 32 Y C 0.527 176.549 175.900 0.203 0.000 1.265 32 Y CA -0.313 57.884 58.100 0.162 0.000 0.941 32 Y CB -2.547 36.000 38.460 0.145 0.000 1.254 32 Y HN 0.047 nan 8.280 nan 0.000 0.469 33 A N 0.420 123.356 122.820 0.194 0.000 2.567 33 A HA 0.398 4.718 4.320 0.000 0.000 0.240 33 A C 0.795 178.453 177.584 0.123 0.000 1.053 33 A CA 0.915 53.004 52.037 0.086 0.000 0.755 33 A CB 0.201 19.242 19.000 0.067 0.000 0.978 33 A HN 0.403 nan 8.150 nan 0.000 0.507 34 T N 2.146 116.683 114.554 -0.029 0.000 2.887 34 T HA 0.558 4.908 4.350 0.000 0.000 0.288 34 T C -1.062 173.579 174.700 -0.099 0.000 1.021 34 T CA -0.019 62.117 62.100 0.061 0.000 1.000 34 T CB 0.679 69.584 68.868 0.062 0.000 1.034 34 T HN 0.624 nan 8.240 nan 0.000 0.467 35 W N 1.331 122.719 121.300 0.147 0.000 2.736 35 W HA 0.696 5.356 4.660 0.000 0.000 0.335 35 W C -0.975 175.670 176.519 0.209 0.000 1.059 35 W CA -0.639 56.821 57.345 0.191 0.000 1.226 35 W CB 1.375 30.940 29.460 0.175 0.000 1.416 35 W HN 0.311 nan 8.180 nan 0.000 0.505 36 V N 2.549 122.772 119.914 0.515 0.000 2.604 36 V HA 0.387 4.507 4.120 0.000 0.000 0.305 36 V C -0.453 175.881 176.094 0.399 0.000 1.043 36 V CA -1.160 61.397 62.300 0.428 0.000 0.888 36 V CB 1.700 33.796 31.823 0.455 0.000 0.995 36 V HN 0.526 nan 8.190 nan 0.000 0.429 37 Q N 2.915 122.844 119.800 0.215 0.000 2.293 37 Q HA 0.496 4.837 4.340 0.000 0.000 0.261 37 Q C -0.795 175.156 176.000 -0.081 0.000 0.960 37 Q CA -0.445 55.317 55.803 -0.069 0.000 0.882 37 Q CB 1.766 30.414 28.738 -0.150 0.000 1.275 37 Q HN 0.835 nan 8.270 nan 0.000 0.445 38 E N 3.843 123.899 120.200 -0.240 0.000 2.176 38 E HA 0.338 4.688 4.350 0.000 0.000 0.267 38 E C -1.345 175.037 176.600 -0.363 0.000 0.893 38 E CA -0.443 55.719 56.400 -0.396 0.000 0.761 38 E CB 1.231 30.767 29.700 -0.273 0.000 1.133 38 E HN 0.444 nan 8.360 nan 0.000 0.409 39 K N 3.964 124.153 120.400 -0.352 0.000 2.281 39 K HA 0.465 4.786 4.320 0.000 0.000 0.242 39 K C -2.541 173.916 176.600 -0.238 0.000 0.971 39 K CA -2.344 53.797 56.287 -0.242 0.000 0.834 39 K CB 1.597 33.992 32.500 -0.175 0.000 1.181 39 K HN 0.365 nan 8.250 nan 0.000 0.435 40 P HA -0.178 nan 4.420 nan 0.000 0.266 40 P C -0.599 176.566 177.300 -0.225 0.000 1.180 40 P CA 0.874 63.858 63.100 -0.193 0.000 0.765 40 P CB 0.254 31.870 31.700 -0.139 0.000 0.806 41 D N 0.491 120.701 120.400 -0.317 0.000 3.068 41 D HA -0.169 4.471 4.640 0.000 0.000 0.218 41 D C -0.409 175.716 176.300 -0.291 0.000 1.145 41 D CA 0.652 54.458 54.000 -0.324 0.000 0.896 41 D CB -1.428 39.279 40.800 -0.155 0.000 1.105 41 D HN 0.658 nan 8.370 nan 0.000 0.423 42 H N -2.142 116.844 119.070 -0.140 0.000 2.672 42 H HA -0.195 4.361 4.556 0.000 0.000 0.325 42 H C 0.282 175.447 175.328 -0.271 0.000 1.158 42 H CA 0.920 56.836 56.048 -0.220 0.000 1.134 42 H CB -2.019 27.784 29.762 0.069 0.000 1.553 42 H HN 0.410 nan 8.280 nan 0.000 0.419 43 L N 1.320 122.349 121.223 -0.323 0.000 2.280 43 L HA 0.424 4.765 4.340 0.000 0.000 0.287 43 L C 0.394 177.070 176.870 -0.325 0.000 1.023 43 L CA -0.398 54.336 54.840 -0.177 0.000 0.819 43 L CB 0.627 42.621 42.059 -0.108 0.000 1.212 43 L HN -0.027 nan 8.230 nan 0.000 0.420 44 F N 0.963 120.933 119.950 0.033 0.000 2.450 44 F HA 0.554 5.081 4.527 0.000 0.000 0.332 44 F C 0.478 176.296 175.800 0.029 0.000 1.093 44 F CA -0.458 57.563 58.000 0.035 0.000 1.003 44 F CB 2.255 41.276 39.000 0.036 0.000 1.151 44 F HN 0.239 nan 8.300 nan 0.000 0.474 45 T N 1.561 116.238 114.554 0.206 0.000 2.937 45 T HA 0.443 4.793 4.350 0.000 0.000 0.297 45 T C -0.023 174.762 174.700 0.141 0.000 0.991 45 T CA -0.911 61.262 62.100 0.122 0.000 0.990 45 T CB 1.425 70.314 68.868 0.034 0.000 0.991 45 T HN 0.872 nan 8.240 nan 0.000 0.440 46 G N 2.208 111.089 108.800 0.135 0.000 2.361 46 G HA2 0.453 4.414 3.960 0.000 0.000 0.260 46 G HA3 0.453 4.414 3.960 0.000 0.000 0.260 46 G C 0.607 175.570 174.900 0.104 0.000 1.261 46 G CA -0.300 44.887 45.100 0.146 0.000 0.897 46 G HN 0.751 nan 8.290 nan 0.000 0.499 47 L N 2.546 123.846 121.223 0.129 0.000 2.347 47 L HA 0.366 4.707 4.340 0.000 0.000 0.196 47 L C 0.437 177.373 176.870 0.109 0.000 1.072 47 L CA 0.399 55.265 54.840 0.044 0.000 0.817 47 L CB -0.004 42.034 42.059 -0.034 0.000 1.029 47 L HN 0.327 nan 8.230 nan 0.000 0.478 48 I N -0.185 120.518 120.570 0.221 0.000 2.582 48 I HA 0.506 4.676 4.170 0.000 0.000 0.292 48 I C -0.149 176.128 176.117 0.266 0.000 1.066 48 I CA -0.211 61.236 61.300 0.246 0.000 1.053 48 I CB 1.507 39.705 38.000 0.329 0.000 1.241 48 I HN -0.027 nan 8.210 nan 0.000 0.421 49 G N 1.835 110.762 108.800 0.212 0.000 2.569 49 G HA2 0.550 4.510 3.960 0.000 0.000 0.300 49 G HA3 0.550 4.510 3.960 0.000 0.000 0.300 49 G C 0.347 175.371 174.900 0.207 0.000 1.269 49 G CA -0.366 44.861 45.100 0.211 0.000 0.959 49 G HN 1.020 nan 8.290 nan 0.000 0.478 50 G N -0.321 108.621 108.800 0.238 0.000 2.356 50 G HA2 0.014 3.974 3.960 0.000 0.000 0.296 50 G HA3 0.014 3.974 3.960 0.000 0.000 0.296 50 G C 1.097 176.118 174.900 0.202 0.000 1.022 50 G CA 1.287 46.538 45.100 0.252 0.000 0.961 50 G HN 2.035 nan 8.290 nan 0.000 0.510 51 T N -1.809 112.874 114.554 0.216 0.000 12.655 51 T HA -0.400 3.950 4.350 0.000 0.000 0.417 51 T C 1.329 176.150 174.700 0.202 0.000 1.457 51 T CA 2.464 64.685 62.100 0.201 0.000 2.398 51 T CB -1.312 67.634 68.868 0.129 0.000 2.819 51 T HN 2.002 nan 8.240 nan 0.000 0.750 52 N N -0.005 118.787 118.700 0.153 0.000 2.217 52 N HA 0.282 5.022 4.740 0.000 0.000 0.239 52 N C -1.043 174.529 175.510 0.103 0.000 1.330 52 N CA -0.359 52.762 53.050 0.118 0.000 0.838 52 N CB 0.531 39.071 38.487 0.087 0.000 1.287 52 N HN 0.171 nan 8.380 nan 0.000 0.498 53 K N 1.278 121.749 120.400 0.118 0.000 2.253 53 K HA 0.287 4.608 4.320 0.000 0.000 0.277 53 K C -0.185 176.480 176.600 0.108 0.000 1.053 53 K CA -0.402 55.945 56.287 0.100 0.000 0.892 53 K CB 1.462 34.020 32.500 0.097 0.000 1.102 53 K HN 0.262 nan 8.250 nan 0.000 0.469 54 R N 1.802 122.357 120.500 0.092 0.000 2.438 54 R HA 0.447 4.787 4.340 0.000 0.000 0.287 54 R C -0.411 175.937 176.300 0.080 0.000 1.077 54 R CA -0.221 55.934 56.100 0.092 0.000 1.034 54 R CB 0.659 31.013 30.300 0.090 0.000 0.993 54 R HN 0.702 nan 8.270 nan 0.000 0.459 55 A N 5.816 128.683 122.820 0.078 0.000 2.351 55 A HA 0.372 4.692 4.320 0.000 0.000 0.257 55 A C -2.133 175.485 177.584 0.057 0.000 1.087 55 A CA -1.565 50.512 52.037 0.068 0.000 0.798 55 A CB -0.001 19.041 19.000 0.070 0.000 1.033 55 A HN 0.645 nan 8.150 nan 0.000 0.488 56 P HA 0.202 nan 4.420 nan 0.000 0.263 56 P C 1.067 178.393 177.300 0.043 0.000 1.175 56 P CA 1.967 65.093 63.100 0.044 0.000 0.761 56 P CB 0.482 32.204 31.700 0.038 0.000 0.794 57 G N 1.154 109.980 108.800 0.044 0.000 2.225 57 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 57 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 57 G C 0.151 175.083 174.900 0.054 0.000 0.988 57 G CA -0.014 45.113 45.100 0.044 0.000 0.625 57 G HN 0.557 nan 8.290 nan 0.000 0.527 58 V N 3.081 123.030 119.914 0.057 0.000 2.530 58 V HA 0.418 4.538 4.120 0.000 0.000 0.282 58 V C -1.244 174.930 176.094 0.134 0.000 1.048 58 V CA -1.141 61.199 62.300 0.067 0.000 0.997 58 V CB 1.186 33.028 31.823 0.030 0.000 0.987 58 V HN 0.182 nan 8.190 nan 0.000 0.477 59 P HA 0.097 nan 4.420 nan 0.000 0.266 59 P C 0.545 177.977 177.300 0.219 0.000 1.195 59 P CA 0.041 63.274 63.100 0.222 0.000 0.768 59 P CB 0.683 32.558 31.700 0.291 0.000 0.838 60 A N 3.872 126.756 122.820 0.106 0.000 1.972 60 A HA -0.225 4.096 4.320 0.000 0.000 0.219 60 A C 2.196 179.793 177.584 0.022 0.000 1.169 60 A CA 1.518 53.594 52.037 0.066 0.000 0.635 60 A CB -0.975 18.044 19.000 0.031 0.000 0.810 60 A HN 0.592 nan 8.150 nan 0.000 0.446 61 R N -1.442 119.031 120.500 -0.045 0.000 2.198 61 R HA -0.184 4.156 4.340 0.000 0.000 0.258 61 R C -0.550 175.556 176.300 -0.324 0.000 1.173 61 R CA 1.243 57.214 56.100 -0.215 0.000 0.991 61 R CB -0.349 29.756 30.300 -0.325 0.000 0.879 61 R HN 0.406 nan 8.270 nan 0.000 0.460 62 F N 0.349 120.270 119.950 -0.048 0.000 2.394 62 F HA 0.281 4.809 4.527 0.000 0.000 0.340 62 F C 0.301 176.058 175.800 -0.071 0.000 1.105 62 F CA -0.252 57.700 58.000 -0.080 0.000 1.124 62 F CB 1.803 40.772 39.000 -0.052 0.000 1.145 62 F HN 0.014 nan 8.300 nan 0.000 0.505 63 S N 1.090 116.825 115.700 0.059 0.000 2.570 63 S HA 0.904 5.374 4.470 0.000 0.000 0.270 63 S C -0.778 173.799 174.600 -0.038 0.000 1.149 63 S CA -0.867 57.347 58.200 0.023 0.000 0.837 63 S CB 1.656 64.859 63.200 0.005 0.000 1.124 63 S HN 0.932 nan 8.310 nan 0.000 0.465 64 G N 0.156 108.960 108.800 0.006 0.000 2.482 64 G HA2 0.778 4.738 3.960 0.000 0.000 0.317 64 G HA3 0.778 4.738 3.960 0.000 0.000 0.317 64 G C -0.568 174.372 174.900 0.067 0.000 1.241 64 G CA -0.301 44.814 45.100 0.024 0.000 0.967 64 G HN 1.708 nan 8.290 nan 0.000 0.482 65 S N -0.076 115.677 115.700 0.089 0.000 2.703 65 S HA 0.685 5.155 4.470 0.000 0.000 0.273 65 S C -1.349 173.315 174.600 0.106 0.000 1.178 65 S CA -0.909 57.340 58.200 0.082 0.000 0.838 65 S CB 0.859 64.084 63.200 0.042 0.000 1.178 65 S HN 0.592 nan 8.310 nan 0.000 0.494 66 L N 0.895 122.164 121.223 0.076 0.000 2.317 66 L HA 0.651 4.992 4.340 0.000 0.000 0.281 66 L C -1.066 175.837 176.870 0.055 0.000 1.024 66 L CA -0.797 54.087 54.840 0.073 0.000 0.810 66 L CB 1.460 43.551 42.059 0.054 0.000 1.240 66 L HN 0.606 nan 8.230 nan 0.000 0.427 67 I N 2.456 123.061 120.570 0.058 0.000 2.448 67 I HA 0.379 4.549 4.170 0.000 0.000 0.281 67 I C 0.946 177.087 176.117 0.040 0.000 1.027 67 I CA -0.304 61.022 61.300 0.043 0.000 1.111 67 I CB 1.365 39.390 38.000 0.041 0.000 1.236 67 I HN 0.873 nan 8.210 nan 0.000 0.452 68 G N 5.402 114.220 108.800 0.030 0.000 2.690 68 G HA2 -0.381 3.579 3.960 0.000 0.000 0.334 68 G HA3 -0.381 3.579 3.960 0.000 0.000 0.334 68 G C 0.720 175.637 174.900 0.029 0.000 1.250 68 G CA 0.971 46.087 45.100 0.026 0.000 0.994 68 G HN 0.568 nan 8.290 nan 0.000 0.549 69 D N 1.683 122.101 120.400 0.030 0.000 2.219 69 D HA 0.061 4.701 4.640 0.000 0.000 0.205 69 D C 1.787 178.111 176.300 0.041 0.000 0.970 69 D CA 1.013 55.031 54.000 0.031 0.000 0.851 69 D CB 0.022 40.840 40.800 0.030 0.000 0.943 69 D HN 0.513 nan 8.370 nan 0.000 0.488 70 R N -0.184 120.349 120.500 0.056 0.000 2.758 70 R HA 0.721 5.061 4.340 0.000 0.000 0.265 70 R C -0.296 176.068 176.300 0.108 0.000 1.016 70 R CA -0.863 55.284 56.100 0.079 0.000 1.040 70 R CB 1.575 31.931 30.300 0.093 0.000 1.152 70 R HN -0.126 nan 8.270 nan 0.000 0.503 71 A N 0.786 123.695 122.820 0.149 0.000 2.316 71 A HA 0.711 5.031 4.320 0.000 0.000 0.284 71 A C -0.675 177.137 177.584 0.381 0.000 1.115 71 A CA -0.366 51.818 52.037 0.245 0.000 0.812 71 A CB 0.951 20.091 19.000 0.233 0.000 1.064 71 A HN 0.732 nan 8.150 nan 0.000 0.489 72 A N 1.047 124.088 122.820 0.369 0.000 2.422 72 A HA 0.633 4.953 4.320 0.000 0.000 0.302 72 A C -1.286 176.237 177.584 -0.101 0.000 1.041 72 A CA -0.426 51.724 52.037 0.190 0.000 0.708 72 A CB 1.196 20.237 19.000 0.068 0.000 1.257 72 A HN 1.443 nan 8.150 nan 0.000 0.414 73 L N 1.919 122.772 121.223 -0.616 0.000 2.305 73 L HA 0.684 5.024 4.340 0.000 0.000 0.284 73 L C -0.278 176.318 176.870 -0.457 0.000 1.013 73 L CA 0.402 54.716 54.840 -0.877 0.000 0.819 73 L CB 1.652 42.701 42.059 -1.683 0.000 1.227 73 L HN 0.641 nan 8.230 nan 0.000 0.417 74 T N 6.471 120.854 114.554 -0.285 0.000 2.794 74 T HA 0.570 4.920 4.350 0.000 0.000 0.280 74 T C -0.030 174.532 174.700 -0.231 0.000 0.987 74 T CA -0.124 61.849 62.100 -0.212 0.000 0.993 74 T CB 0.763 69.548 68.868 -0.138 0.000 0.939 74 T HN 0.401 nan 8.240 nan 0.000 0.449 75 I N 3.267 123.672 120.570 -0.275 0.000 2.328 75 I HA 0.235 4.405 4.170 0.000 0.000 0.287 75 I C 0.226 176.174 176.117 -0.280 0.000 1.012 75 I CA -0.623 60.447 61.300 -0.383 0.000 1.195 75 I CB 1.239 38.973 38.000 -0.443 0.000 1.350 75 I HN 0.512 nan 8.210 nan 0.000 0.464 76 T N 4.745 119.142 114.554 -0.263 0.000 2.811 76 T HA 0.430 4.780 4.350 0.000 0.000 0.309 76 T C 0.668 175.264 174.700 -0.174 0.000 1.005 76 T CA -0.342 61.653 62.100 -0.176 0.000 0.955 76 T CB 0.672 69.462 68.868 -0.130 0.000 0.970 76 T HN 1.023 nan 8.240 nan 0.000 0.496 77 G N 2.713 111.423 108.800 -0.150 0.000 2.638 77 G HA2 0.082 4.043 3.960 0.000 0.000 0.269 77 G HA3 0.082 4.043 3.960 0.000 0.000 0.269 77 G C 0.168 174.979 174.900 -0.149 0.000 1.141 77 G CA -0.610 44.415 45.100 -0.125 0.000 1.081 77 G HN 1.118 nan 8.290 nan 0.000 0.527 78 A N 0.424 123.153 122.820 -0.151 0.000 2.565 78 A HA 0.506 4.826 4.320 0.000 0.000 0.237 78 A C 0.741 178.264 177.584 -0.101 0.000 1.053 78 A CA 0.786 52.734 52.037 -0.149 0.000 0.755 78 A CB 0.334 19.264 19.000 -0.116 0.000 0.980 78 A HN 0.721 nan 8.150 nan 0.000 0.506 79 Q N 0.310 120.058 119.800 -0.086 0.000 2.248 79 Q HA 0.334 4.674 4.340 0.000 0.000 0.263 79 Q C 1.409 177.392 176.000 -0.028 0.000 1.007 79 Q CA 0.089 55.861 55.803 -0.051 0.000 0.877 79 Q CB 1.532 30.247 28.738 -0.038 0.000 1.315 79 Q HN 0.944 nan 8.270 nan 0.000 0.454 80 T N -1.750 112.783 114.554 -0.035 0.000 2.778 80 T HA -0.203 4.148 4.350 0.000 0.000 0.269 80 T C 1.186 175.876 174.700 -0.017 0.000 1.050 80 T CA 1.637 63.713 62.100 -0.039 0.000 1.137 80 T CB -0.098 68.735 68.868 -0.059 0.000 0.860 80 T HN 0.701 nan 8.240 nan 0.000 0.468 81 E N 1.615 121.817 120.200 0.003 0.000 2.478 81 E HA -0.110 4.240 4.350 0.000 0.000 0.198 81 E C 0.706 177.354 176.600 0.080 0.000 1.046 81 E CA 0.719 57.134 56.400 0.025 0.000 0.870 81 E CB -0.368 29.351 29.700 0.031 0.000 0.818 81 E HN 0.504 nan 8.360 nan 0.000 0.527 82 D N 1.627 122.092 120.400 0.109 0.000 2.349 82 D HA 0.006 4.647 4.640 0.000 0.000 0.224 82 D C -0.192 176.250 176.300 0.237 0.000 1.029 82 D CA 0.203 54.343 54.000 0.233 0.000 0.879 82 D CB -0.089 40.815 40.800 0.174 0.000 0.906 82 D HN 0.349 nan 8.370 nan 0.000 0.528 83 E N 0.737 121.000 120.200 0.105 0.000 2.406 83 E HA 0.331 4.681 4.350 0.000 0.000 0.258 83 E C -0.078 176.531 176.600 0.014 0.000 1.043 83 E CA 0.032 56.472 56.400 0.067 0.000 0.929 83 E CB 0.605 30.301 29.700 -0.007 0.000 0.969 83 E HN 0.132 nan 8.360 nan 0.000 0.462 84 A N 3.420 126.238 122.820 -0.005 0.000 2.490 84 A HA 0.447 4.767 4.320 0.000 0.000 0.292 84 A C -1.420 176.009 177.584 -0.258 0.000 1.047 84 A CA -0.852 51.052 52.037 -0.222 0.000 0.632 84 A CB 0.764 19.472 19.000 -0.486 0.000 1.323 84 A HN 0.459 nan 8.150 nan 0.000 0.448 85 I N 0.820 121.162 120.570 -0.380 0.000 2.359 85 I HA 0.431 4.601 4.170 0.000 0.000 0.294 85 I C -1.289 174.464 176.117 -0.606 0.000 0.987 85 I CA -0.353 60.714 61.300 -0.389 0.000 1.225 85 I CB 1.101 38.878 38.000 -0.372 0.000 1.366 85 I HN 0.561 nan 8.210 nan 0.000 0.466 86 Y N 5.700 125.883 120.300 -0.194 0.000 2.331 86 Y HA 0.489 5.040 4.550 0.000 0.000 0.338 86 Y C -0.493 175.372 175.900 -0.058 0.000 0.992 86 Y CA -0.562 57.542 58.100 0.007 0.000 1.121 86 Y CB 1.081 39.648 38.460 0.179 0.000 1.184 86 Y HN 0.298 nan 8.280 nan 0.000 0.469 87 F N 2.663 122.857 119.950 0.407 0.000 2.458 87 F HA 0.547 5.074 4.527 0.000 0.000 0.336 87 F C 0.259 176.148 175.800 0.149 0.000 1.114 87 F CA -1.309 56.858 58.000 0.279 0.000 0.987 87 F CB 1.006 40.152 39.000 0.244 0.000 1.130 87 F HN 0.550 nan 8.300 nan 0.000 0.458 88 c N 1.393 119.954 118.600 -0.065 0.000 2.358 88 c HA 0.995 5.565 4.570 0.000 0.000 0.354 88 c C -0.189 173.722 174.090 -0.299 0.000 1.183 88 c CA -0.711 55.196 56.329 -0.704 0.000 2.150 88 c CB 0.517 42.150 42.510 -1.461 0.000 2.361 88 c HN 1.075 nan 8.230 nan 0.000 0.535 89 A N 2.566 125.116 122.820 -0.449 0.000 2.486 89 A HA 0.827 5.147 4.320 0.000 0.000 0.300 89 A C -1.144 176.172 177.584 -0.447 0.000 1.048 89 A CA -0.568 51.126 52.037 -0.572 0.000 0.696 89 A CB 0.895 19.266 19.000 -1.048 0.000 1.278 89 A HN 1.007 nan 8.150 nan 0.000 0.405 90 L N 1.580 122.576 121.223 -0.378 0.000 2.365 90 L HA 0.447 4.787 4.340 0.000 0.000 0.273 90 L C -0.711 176.047 176.870 -0.186 0.000 1.000 90 L CA -0.585 54.144 54.840 -0.185 0.000 0.819 90 L CB 1.736 43.735 42.059 -0.100 0.000 1.284 90 L HN 0.709 nan 8.230 nan 0.000 0.418 91 W N 3.913 125.199 121.300 -0.023 0.000 2.437 91 W HA 0.161 4.821 4.660 0.000 0.000 0.312 91 W C 0.063 176.592 176.519 0.018 0.000 1.242 91 W CA -0.188 57.167 57.345 0.016 0.000 1.340 91 W CB 1.085 30.613 29.460 0.113 0.000 1.327 91 W HN 0.576 nan 8.180 nan 0.000 0.476 92 N N 3.781 122.589 118.700 0.180 0.000 2.558 92 N HA 0.172 4.912 4.740 0.000 0.000 0.242 92 N C 0.418 175.948 175.510 0.034 0.000 0.979 92 N CA 0.053 53.179 53.050 0.127 0.000 0.931 92 N CB 0.663 39.231 38.487 0.135 0.000 1.122 92 N HN 0.360 nan 8.380 nan 0.000 0.508 93 S N 3.246 118.963 115.700 0.030 0.000 4.155 93 S HA -0.280 4.191 4.470 0.000 0.000 0.552 93 S C 0.887 175.411 174.600 -0.126 0.000 1.869 93 S CA 1.220 59.378 58.200 -0.070 0.000 4.246 93 S CB -1.068 62.057 63.200 -0.125 0.000 0.245 93 S HN 0.803 nan 8.310 nan 0.000 0.461 94 N N 2.837 121.286 118.700 -0.417 0.000 2.353 94 N HA 0.157 4.897 4.740 0.000 0.000 0.185 94 N C -0.052 175.343 175.510 -0.191 0.000 1.098 94 N CA 0.833 53.707 53.050 -0.293 0.000 0.872 94 N CB 0.002 38.342 38.487 -0.246 0.000 0.970 94 N HN 0.777 nan 8.380 nan 0.000 0.467 95 H N -2.104 117.039 119.070 0.122 0.000 2.865 95 H HA 0.554 5.110 4.556 0.000 0.000 0.372 95 H C -1.131 174.093 175.328 -0.173 0.000 1.173 95 H CA -0.990 55.063 56.048 0.008 0.000 1.147 95 H CB 1.116 30.859 29.762 -0.033 0.000 1.805 95 H HN -0.193 nan 8.280 nan 0.000 0.553 96 L N 1.375 122.437 121.223 -0.268 0.000 2.317 96 L HA 0.638 4.978 4.340 0.000 0.000 0.281 96 L C -1.222 175.381 176.870 -0.445 0.000 1.024 96 L CA -0.631 53.790 54.840 -0.698 0.000 0.810 96 L CB 1.500 42.886 42.059 -1.121 0.000 1.240 96 L HN 0.627 nan 8.230 nan 0.000 0.427 97 V N 5.192 124.837 119.914 -0.447 0.000 2.483 97 V HA 0.400 4.520 4.120 0.000 0.000 0.297 97 V C -0.419 175.471 176.094 -0.340 0.000 1.027 97 V CA -0.557 61.575 62.300 -0.279 0.000 0.855 97 V CB 1.276 33.017 31.823 -0.137 0.000 0.995 97 V HN 0.493 nan 8.190 nan 0.000 0.424 98 F N 2.401 122.247 119.950 -0.175 0.000 2.389 98 F HA 0.634 5.161 4.527 0.001 0.000 0.337 98 F C 1.319 177.077 175.800 -0.069 0.000 1.112 98 F CA 0.422 58.332 58.000 -0.150 0.000 1.192 98 F CB 1.051 39.928 39.000 -0.205 0.000 1.185 98 F HN 0.600 nan 8.300 nan 0.000 0.552 99 G N 0.647 109.564 108.800 0.196 0.000 2.616 99 G HA2 0.376 4.337 3.960 0.000 0.000 0.268 99 G HA3 0.376 4.337 3.960 0.000 0.000 0.268 99 G C 0.972 176.051 174.900 0.299 0.000 1.213 99 G CA -0.290 44.916 45.100 0.175 0.000 0.926 99 G HN 0.903 nan 8.290 nan 0.000 0.523 100 G N -1.506 107.434 108.800 0.235 0.000 2.650 100 G HA2 0.475 4.435 3.960 0.000 0.000 0.214 100 G HA3 0.475 4.435 3.960 0.000 0.000 0.214 100 G C 0.951 176.050 174.900 0.332 0.000 1.136 100 G CA 0.941 46.194 45.100 0.255 0.000 0.789 100 G HN 1.967 nan 8.290 nan 0.000 0.536 101 G N -1.746 107.200 108.800 0.244 0.000 2.712 101 G HA2 0.155 4.115 3.960 0.000 0.000 0.686 101 G HA3 0.155 4.115 3.960 0.000 0.000 0.686 101 G C -0.617 174.242 174.900 -0.069 0.000 1.181 101 G CA -0.385 44.613 45.100 -0.170 0.000 0.762 101 G HN 0.583 nan 8.290 nan 0.000 0.641 102 T N 2.641 117.150 114.554 -0.074 0.000 2.847 102 T HA 0.475 4.825 4.350 0.000 0.000 0.291 102 T C 0.287 175.021 174.700 0.056 0.000 0.998 102 T CA -0.705 61.426 62.100 0.053 0.000 0.967 102 T CB 1.201 70.164 68.868 0.158 0.000 0.954 102 T HN 0.625 nan 8.240 nan 0.000 0.441 103 K N 2.542 122.968 120.400 0.043 0.000 2.383 103 K HA 0.284 4.604 4.320 0.000 0.000 0.286 103 K C -0.487 176.188 176.600 0.125 0.000 1.051 103 K CA -0.647 55.678 56.287 0.064 0.000 0.974 103 K CB 0.587 33.122 32.500 0.058 0.000 0.968 103 K HN 0.271 nan 8.250 nan 0.000 0.475 104 L N 3.533 124.863 121.223 0.179 0.000 2.265 104 L HA 0.182 4.523 4.340 0.000 0.000 0.289 104 L C -0.335 176.622 176.870 0.144 0.000 1.033 104 L CA 0.055 55.005 54.840 0.184 0.000 0.814 104 L CB 1.032 43.266 42.059 0.292 0.000 1.203 104 L HN 0.566 nan 8.230 nan 0.000 0.423 105 E N 5.319 125.599 120.200 0.133 0.000 2.156 105 E HA 0.296 4.646 4.350 0.000 0.000 0.279 105 E C -1.017 175.650 176.600 0.113 0.000 0.965 105 E CA -0.818 55.675 56.400 0.154 0.000 0.789 105 E CB 1.033 30.870 29.700 0.228 0.000 1.098 105 E HN 0.497 nan 8.360 nan 0.000 0.397 106 I N 4.536 125.143 120.570 0.062 0.000 2.342 106 I HA 0.176 4.346 4.170 0.000 0.000 0.291 106 I C 0.641 176.720 176.117 -0.062 0.000 1.010 106 I CA -0.255 61.043 61.300 -0.005 0.000 1.308 106 I CB 0.968 38.939 38.000 -0.049 0.000 1.400 106 I HN 0.534 nan 8.210 nan 0.000 0.488 107 K N 6.544 126.912 120.400 -0.054 0.000 2.202 107 K HA 0.449 4.769 4.320 0.000 0.000 0.264 107 K C -0.238 176.161 176.600 -0.335 0.000 1.010 107 K CA -0.282 55.930 56.287 -0.125 0.000 0.940 107 K CB 0.962 33.476 32.500 0.023 0.000 0.983 107 K HN 0.740 nan 8.250 nan 0.000 0.475 108 R N -0.867 119.288 120.500 -0.576 0.000 2.741 108 R HA 0.222 4.562 4.340 0.000 0.000 0.274 108 R C -1.211 174.953 176.300 -0.226 0.000 1.029 108 R CA -0.931 54.934 56.100 -0.392 0.000 0.880 108 R CB -0.071 29.969 30.300 -0.434 0.000 1.264 108 R HN 0.584 nan 8.270 nan 0.000 0.465 109 T N -0.835 113.669 114.554 -0.084 0.000 2.932 109 T HA 0.306 4.656 4.350 0.000 0.000 0.312 109 T C 0.905 175.682 174.700 0.130 0.000 1.071 109 T CA -0.373 61.745 62.100 0.031 0.000 1.128 109 T CB 0.597 69.479 68.868 0.023 0.000 0.984 109 T HN 0.992 nan 8.240 nan 0.000 0.549 110 V N 0.046 120.080 119.914 0.200 0.000 2.673 110 V HA 0.571 4.691 4.120 0.000 0.000 0.303 110 V C 0.222 176.464 176.094 0.246 0.000 1.046 110 V CA -0.513 61.964 62.300 0.294 0.000 1.126 110 V CB -0.699 31.256 31.823 0.219 0.000 0.934 110 V HN 1.345 nan 8.190 nan 0.000 0.487 111 A N 4.708 127.721 122.820 0.321 0.000 2.343 111 A HA 0.901 5.221 4.320 0.000 0.000 0.308 111 A C 0.181 177.896 177.584 0.218 0.000 1.092 111 A CA -0.291 51.879 52.037 0.223 0.000 0.751 111 A CB 1.199 20.308 19.000 0.181 0.000 1.203 111 A HN 2.218 nan 8.150 nan 0.000 0.452 112 A N 4.105 127.006 122.820 0.135 0.000 2.407 112 A HA 0.676 4.996 4.320 0.000 0.000 0.248 112 A C -2.233 175.342 177.584 -0.015 0.000 1.082 112 A CA -1.185 50.877 52.037 0.041 0.000 0.785 112 A CB -0.324 18.706 19.000 0.050 0.000 1.020 112 A HN 0.607 nan 8.150 nan 0.000 0.489 113 P HA 0.194 nan 4.420 nan 0.000 0.278 113 P C -0.437 176.832 177.300 -0.051 0.000 1.238 113 P CA -0.176 62.901 63.100 -0.039 0.000 0.794 113 P CB 0.925 32.485 31.700 -0.233 0.000 0.955 114 S N 0.882 116.588 115.700 0.010 0.000 2.548 114 S HA 0.305 4.775 4.470 0.000 0.000 0.277 114 S C 0.200 174.690 174.600 -0.183 0.000 1.315 114 S CA -0.440 57.700 58.200 -0.100 0.000 1.050 114 S CB 0.315 63.551 63.200 0.059 0.000 0.918 114 S HN 0.223 nan 8.310 nan 0.000 0.497 115 V N 4.153 123.789 119.914 -0.464 0.000 2.604 115 V HA 0.625 4.745 4.120 0.000 0.000 0.305 115 V C -0.999 174.682 176.094 -0.689 0.000 1.043 115 V CA -0.636 61.440 62.300 -0.374 0.000 0.888 115 V CB 1.038 32.705 31.823 -0.259 0.000 0.995 115 V HN 0.774 nan 8.190 nan 0.000 0.429 116 F N 3.900 123.796 119.950 -0.089 0.000 2.578 116 F HA 0.675 5.202 4.527 0.000 0.000 0.311 116 F C -0.302 175.345 175.800 -0.254 0.000 1.094 116 F CA -0.615 57.255 58.000 -0.217 0.000 0.923 116 F CB 2.037 40.863 39.000 -0.289 0.000 1.230 116 F HN 0.325 nan 8.300 nan 0.000 0.450 117 I N 2.462 122.938 120.570 -0.157 0.000 2.474 117 I HA 0.571 4.742 4.170 0.000 0.000 0.294 117 I C -1.684 174.263 176.117 -0.283 0.000 1.005 117 I CA -0.659 60.626 61.300 -0.024 0.000 1.113 117 I CB 1.249 39.369 38.000 0.200 0.000 1.289 117 I HN 0.438 nan 8.210 nan 0.000 0.436 118 F N 8.051 128.115 119.950 0.190 0.000 2.449 118 F HA 0.542 5.069 4.527 0.000 0.000 0.342 118 F C -2.119 173.620 175.800 -0.101 0.000 1.127 118 F CA -2.210 55.801 58.000 0.019 0.000 0.975 118 F CB 1.225 40.237 39.000 0.021 0.000 1.146 118 F HN 0.261 nan 8.300 nan 0.000 0.444 119 P HA 0.182 nan 4.420 nan 0.000 0.274 119 P C -2.621 174.549 177.300 -0.217 0.000 1.246 119 P CA -1.484 61.269 63.100 -0.580 0.000 0.795 119 P CB 0.024 31.053 31.700 -1.119 0.000 1.006 120 P HA 0.011 nan 4.420 nan 0.000 0.269 120 P C 0.096 177.292 177.300 -0.173 0.000 1.209 120 P CA 0.173 63.129 63.100 -0.240 0.000 0.776 120 P CB 0.156 31.593 31.700 -0.440 0.000 0.876 121 S N 0.817 116.440 115.700 -0.128 0.000 2.585 121 S HA 0.073 4.544 4.470 0.000 0.000 0.273 121 S C 0.881 175.435 174.600 -0.077 0.000 1.339 121 S CA -0.421 57.726 58.200 -0.088 0.000 1.028 121 S CB 0.350 63.505 63.200 -0.076 0.000 0.906 121 S HN 0.352 nan 8.310 nan 0.000 0.528 122 D N 1.301 121.673 120.400 -0.046 0.000 2.221 122 D HA -0.103 4.537 4.640 0.000 0.000 0.204 122 D C 1.710 177.991 176.300 -0.032 0.000 0.982 122 D CA 1.376 55.361 54.000 -0.026 0.000 0.857 122 D CB -0.142 40.652 40.800 -0.009 0.000 0.934 122 D HN 0.789 nan 8.370 nan 0.000 0.475 123 E N 0.355 120.531 120.200 -0.039 0.000 2.072 123 E HA -0.179 4.171 4.350 0.000 0.000 0.191 123 E C 2.051 178.624 176.600 -0.045 0.000 0.985 123 E CA 0.541 56.919 56.400 -0.037 0.000 0.801 123 E CB -0.051 29.626 29.700 -0.039 0.000 0.750 123 E HN 0.319 nan 8.360 nan 0.000 0.452 124 Q N 0.790 120.552 119.800 -0.064 0.000 2.079 124 Q HA -0.144 4.197 4.340 0.000 0.000 0.200 124 Q C 2.238 178.195 176.000 -0.072 0.000 0.974 124 Q CA 0.847 56.605 55.803 -0.074 0.000 0.840 124 Q CB 0.040 28.716 28.738 -0.103 0.000 0.898 124 Q HN 0.273 nan 8.270 nan 0.000 0.430 125 L N 0.565 121.743 121.223 -0.076 0.000 2.131 125 L HA -0.208 4.132 4.340 0.000 0.000 0.210 125 L C 2.437 179.294 176.870 -0.021 0.000 1.092 125 L CA 1.234 56.043 54.840 -0.053 0.000 0.759 125 L CB -0.327 41.714 42.059 -0.031 0.000 0.903 125 L HN 0.145 nan 8.230 nan 0.000 0.435 126 K N -0.105 120.284 120.400 -0.019 0.000 2.160 126 K HA -0.189 4.131 4.320 0.000 0.000 0.206 126 K C 2.239 178.832 176.600 -0.013 0.000 1.047 126 K CA 1.805 58.085 56.287 -0.011 0.000 0.930 126 K CB -0.197 32.296 32.500 -0.013 0.000 0.720 126 K HN 0.424 nan 8.250 nan 0.000 0.450 127 S N -1.250 114.437 115.700 -0.021 0.000 2.527 127 S HA 0.070 4.540 4.470 0.000 0.000 0.222 127 S C 1.386 175.976 174.600 -0.017 0.000 0.985 127 S CA 0.680 58.868 58.200 -0.020 0.000 0.921 127 S CB 0.513 63.697 63.200 -0.027 0.000 0.772 127 S HN 0.454 nan 8.310 nan 0.000 0.529 128 G N 0.512 109.303 108.800 -0.016 0.000 2.201 128 G HA2 -0.166 3.795 3.960 0.000 0.000 0.212 128 G HA3 -0.166 3.795 3.960 0.000 0.000 0.212 128 G C 0.214 175.106 174.900 -0.013 0.000 0.994 128 G CA 0.185 45.281 45.100 -0.007 0.000 0.644 128 G HN 1.274 nan 8.290 nan 0.000 0.508 129 T N -2.120 112.413 114.554 -0.036 0.000 2.907 129 T HA 0.919 5.269 4.350 0.000 0.000 0.290 129 T C -0.417 174.216 174.700 -0.111 0.000 1.066 129 T CA 0.154 62.222 62.100 -0.053 0.000 1.012 129 T CB 2.449 71.288 68.868 -0.048 0.000 1.184 129 T HN 1.858 nan 8.240 nan 0.000 0.522 130 A N 1.116 123.844 122.820 -0.153 0.000 2.402 130 A HA 0.699 5.019 4.320 0.000 0.000 0.291 130 A C -0.403 177.033 177.584 -0.248 0.000 1.051 130 A CA -0.778 51.078 52.037 -0.302 0.000 0.716 130 A CB 1.351 20.016 19.000 -0.559 0.000 1.223 130 A HN 0.759 nan 8.150 nan 0.000 0.425 131 S N 1.012 116.578 115.700 -0.223 0.000 2.449 131 S HA 0.583 5.053 4.470 0.000 0.000 0.310 131 S C -0.292 174.220 174.600 -0.146 0.000 1.096 131 S CA -0.491 57.611 58.200 -0.163 0.000 1.095 131 S CB 1.436 64.573 63.200 -0.106 0.000 1.007 131 S HN 0.642 nan 8.310 nan 0.000 0.474 132 V N 4.021 123.855 119.914 -0.134 0.000 2.370 132 V HA 0.467 4.587 4.120 0.000 0.000 0.283 132 V C -0.221 175.969 176.094 0.159 0.000 1.023 132 V CA -0.651 61.662 62.300 0.022 0.000 0.857 132 V CB 1.425 33.266 31.823 0.029 0.000 0.985 132 V HN 0.657 nan 8.190 nan 0.000 0.443 133 V N 3.952 124.087 119.914 0.368 0.000 2.513 133 V HA 0.438 4.558 4.120 0.000 0.000 0.299 133 V C -0.133 176.347 176.094 0.644 0.000 1.035 133 V CA -0.483 62.098 62.300 0.469 0.000 0.889 133 V CB 1.823 33.831 31.823 0.308 0.000 0.988 133 V HN 1.010 nan 8.190 nan 0.000 0.440 134 c N 6.736 125.686 118.600 0.583 0.000 2.379 134 c HA 0.811 5.382 4.570 0.000 0.000 0.323 134 c C -0.633 173.626 174.090 0.282 0.000 1.262 134 c CA -0.600 55.921 56.329 0.320 0.000 1.581 134 c CB 0.491 42.977 42.510 -0.041 0.000 2.221 134 c HN 0.847 nan 8.230 nan 0.000 0.497 135 L N 6.653 128.056 121.223 0.301 0.000 2.341 135 L HA 0.794 5.135 4.340 0.000 0.000 0.278 135 L C -1.358 175.662 176.870 0.251 0.000 1.005 135 L CA -0.174 54.857 54.840 0.318 0.000 0.818 135 L CB 1.437 43.764 42.059 0.445 0.000 1.259 135 L HN 0.582 nan 8.230 nan 0.000 0.418 136 L N 5.077 126.420 121.223 0.200 0.000 2.294 136 L HA 0.533 4.873 4.340 0.000 0.000 0.283 136 L C -0.506 176.576 176.870 0.353 0.000 1.015 136 L CA -0.096 54.830 54.840 0.144 0.000 0.831 136 L CB 1.094 43.095 42.059 -0.096 0.000 1.217 136 L HN 0.654 nan 8.230 nan 0.000 0.420 137 N N 2.782 121.686 118.700 0.339 0.000 2.392 137 N HA 0.409 5.149 4.740 0.000 0.000 0.283 137 N C -0.724 174.962 175.510 0.293 0.000 1.003 137 N CA -0.323 52.922 53.050 0.325 0.000 0.892 137 N CB 0.811 39.486 38.487 0.314 0.000 1.193 137 N HN 0.405 nan 8.380 nan 0.000 0.487 138 N N 1.506 120.321 118.700 0.191 0.000 2.708 138 N HA -0.207 4.534 4.740 0.000 0.000 0.255 138 N C -1.419 174.170 175.510 0.131 0.000 1.046 138 N CA 0.887 53.986 53.050 0.081 0.000 0.715 138 N CB -1.790 36.743 38.487 0.076 0.000 0.895 138 N HN 0.480 nan 8.380 nan 0.000 0.545 139 F N -1.586 118.401 119.950 0.061 0.000 2.523 139 F HA 0.849 5.376 4.527 0.000 0.000 0.329 139 F C -0.232 175.725 175.800 0.262 0.000 1.061 139 F CA -1.465 56.538 58.000 0.005 0.000 0.967 139 F CB 1.352 40.144 39.000 -0.347 0.000 1.218 139 F HN 0.057 nan 8.300 nan 0.000 0.480 140 Y N 2.293 122.788 120.300 0.325 0.000 2.480 140 Y HA 0.512 5.062 4.550 0.000 0.000 0.329 140 Y C -2.949 173.237 175.900 0.477 0.000 1.127 140 Y CA -2.234 56.088 58.100 0.371 0.000 1.037 140 Y CB 2.438 41.015 38.460 0.196 0.000 1.320 140 Y HN 0.534 nan 8.280 nan 0.000 0.446 141 P HA 0.240 nan 4.420 nan 0.000 0.297 141 P C 0.015 177.268 177.300 -0.077 0.000 1.303 141 P CA -0.046 62.573 63.100 -0.802 0.000 0.753 141 P CB 1.245 32.547 31.700 -0.663 0.000 1.281 142 R N -0.637 119.674 120.500 -0.316 0.000 2.115 142 R HA -0.020 4.320 4.340 0.000 0.000 0.226 142 R C 0.494 176.840 176.300 0.078 0.000 1.100 142 R CA 0.697 56.628 56.100 -0.281 0.000 0.980 142 R CB -0.122 29.703 30.300 -0.792 0.000 0.875 142 R HN 0.534 nan 8.270 nan 0.000 0.445 143 E N 0.455 120.636 120.200 -0.033 0.000 2.417 143 E HA 0.181 4.531 4.350 0.000 0.000 0.261 143 E C -0.979 175.634 176.600 0.022 0.000 1.000 143 E CA 0.161 56.543 56.400 -0.031 0.000 0.919 143 E CB 1.106 30.749 29.700 -0.094 0.000 0.955 143 E HN 0.284 nan 8.360 nan 0.000 0.455 144 A N 3.944 126.763 122.820 -0.002 0.000 2.513 144 A HA 0.375 4.696 4.320 0.000 0.000 0.296 144 A C -0.983 176.554 177.584 -0.078 0.000 1.052 144 A CA -0.799 51.204 52.037 -0.057 0.000 0.714 144 A CB 1.429 20.286 19.000 -0.238 0.000 1.279 144 A HN 0.466 nan 8.150 nan 0.000 0.397 145 K N 1.369 121.715 120.400 -0.089 0.000 2.206 145 K HA 0.668 4.988 4.320 0.000 0.000 0.264 145 K C -1.270 175.259 176.600 -0.118 0.000 0.967 145 K CA -0.478 55.760 56.287 -0.081 0.000 0.844 145 K CB 1.853 34.312 32.500 -0.067 0.000 1.099 145 K HN 0.475 nan 8.250 nan 0.000 0.441 146 V N 4.146 123.994 119.914 -0.111 0.000 2.448 146 V HA 0.288 4.408 4.120 0.000 0.000 0.295 146 V C -0.723 175.275 176.094 -0.160 0.000 1.025 146 V CA -0.812 61.378 62.300 -0.183 0.000 0.859 146 V CB 1.649 33.355 31.823 -0.194 0.000 0.988 146 V HN 0.758 nan 8.190 nan 0.000 0.431 147 Q N 3.271 122.945 119.800 -0.210 0.000 2.330 147 Q HA 0.436 4.776 4.340 0.000 0.000 0.269 147 Q C -1.533 174.361 176.000 -0.177 0.000 1.022 147 Q CA -0.426 55.308 55.803 -0.115 0.000 0.796 147 Q CB 2.629 31.328 28.738 -0.066 0.000 1.271 147 Q HN 0.716 nan 8.270 nan 0.000 0.450 148 W N 2.399 123.699 121.300 0.000 0.000 2.417 148 W HA 0.410 5.071 4.660 0.001 0.000 0.317 148 W C 0.016 176.519 176.519 -0.027 0.000 1.121 148 W CA -0.376 56.973 57.345 0.007 0.000 1.208 148 W CB 1.154 30.635 29.460 0.034 0.000 1.253 148 W HN 0.208 nan 8.180 nan 0.000 0.533 149 K N 2.333 122.868 120.400 0.226 0.000 2.427 149 K HA 0.622 4.942 4.320 0.000 0.000 0.252 149 K C -1.482 175.099 176.600 -0.032 0.000 0.931 149 K CA -1.085 55.236 56.287 0.058 0.000 0.793 149 K CB 2.596 35.088 32.500 -0.013 0.000 1.211 149 K HN 0.127 nan 8.250 nan 0.000 0.426 150 V N 2.593 122.403 119.914 -0.174 0.000 2.444 150 V HA 0.112 4.232 4.120 0.000 0.000 0.294 150 V C -0.390 175.452 176.094 -0.419 0.000 1.022 150 V CA -0.680 61.357 62.300 -0.438 0.000 0.850 150 V CB 1.332 32.834 31.823 -0.536 0.000 0.992 150 V HN 0.851 nan 8.190 nan 0.000 0.426 151 D N 4.040 124.205 120.400 -0.392 0.000 2.701 151 D HA -0.249 4.391 4.640 0.000 0.000 0.235 151 D C 1.001 177.207 176.300 -0.156 0.000 1.155 151 D CA 1.467 55.332 54.000 -0.225 0.000 0.649 151 D CB -1.003 39.710 40.800 -0.145 0.000 1.050 151 D HN 0.985 nan 8.370 nan 0.000 0.425 152 N N -2.908 115.705 118.700 -0.144 0.000 2.965 152 N HA -0.254 4.486 4.740 0.000 0.000 0.232 152 N C 0.053 175.513 175.510 -0.083 0.000 0.913 152 N CA 0.832 53.825 53.050 -0.095 0.000 0.981 152 N CB -0.662 37.782 38.487 -0.072 0.000 1.077 152 N HN 0.438 nan 8.380 nan 0.000 0.589 153 A N 1.105 123.860 122.820 -0.108 0.000 2.301 153 A HA 0.593 4.913 4.320 0.000 0.000 0.298 153 A C 0.412 177.960 177.584 -0.059 0.000 1.185 153 A CA -0.342 51.644 52.037 -0.085 0.000 0.830 153 A CB 0.610 19.544 19.000 -0.110 0.000 1.112 153 A HN 0.253 nan 8.150 nan 0.000 0.508 154 L N 2.917 124.124 121.223 -0.028 0.000 2.462 154 L HA 0.092 4.432 4.340 0.000 0.000 0.272 154 L C 0.363 177.244 176.870 0.018 0.000 1.166 154 L CA -0.226 54.617 54.840 0.004 0.000 0.880 154 L CB 0.360 42.421 42.059 0.004 0.000 1.142 154 L HN 0.653 nan 8.230 nan 0.000 0.473 155 Q N 2.223 122.062 119.800 0.064 0.000 2.259 155 Q HA 0.427 4.767 4.340 0.000 0.000 0.246 155 Q C -0.550 175.494 176.000 0.073 0.000 0.920 155 Q CA -0.147 55.695 55.803 0.065 0.000 0.895 155 Q CB 2.002 30.802 28.738 0.103 0.000 1.220 155 Q HN 0.561 nan 8.270 nan 0.000 0.439 156 S N -0.664 115.063 115.700 0.044 0.000 2.575 156 S HA 0.533 5.003 4.470 0.000 0.000 0.278 156 S C 0.169 174.788 174.600 0.031 0.000 1.139 156 S CA 0.231 58.457 58.200 0.043 0.000 0.954 156 S CB 0.944 64.161 63.200 0.028 0.000 1.054 156 S HN 0.854 nan 8.310 nan 0.000 0.483 157 G N 3.657 112.480 108.800 0.038 0.000 2.258 157 G HA2 -0.255 3.705 3.960 0.000 0.000 0.274 157 G HA3 -0.255 3.705 3.960 0.000 0.000 0.274 157 G C 0.032 174.940 174.900 0.014 0.000 1.021 157 G CA 0.711 45.827 45.100 0.027 0.000 0.798 157 G HN 1.031 nan 8.290 nan 0.000 0.507 158 N N -0.792 117.910 118.700 0.002 0.000 2.451 158 N HA 0.341 5.081 4.740 0.000 0.000 0.271 158 N C 0.008 175.478 175.510 -0.067 0.000 1.410 158 N CA 0.422 53.455 53.050 -0.029 0.000 0.884 158 N CB 0.223 38.687 38.487 -0.039 0.000 1.332 158 N HN 0.874 nan 8.380 nan 0.000 0.498 159 S N -1.049 114.639 115.700 -0.020 0.000 2.569 159 S HA 0.664 5.134 4.470 0.000 0.000 0.280 159 S C -0.896 173.743 174.600 0.064 0.000 1.111 159 S CA -0.594 57.602 58.200 -0.007 0.000 0.887 159 S CB 2.630 65.867 63.200 0.062 0.000 1.095 159 S HN 0.154 nan 8.310 nan 0.000 0.476 160 Q N 0.221 120.071 119.800 0.083 0.000 2.484 160 Q HA 0.643 4.983 4.340 0.000 0.000 0.285 160 Q C -1.482 174.597 176.000 0.131 0.000 1.097 160 Q CA -0.768 55.090 55.803 0.091 0.000 0.802 160 Q CB 2.590 31.361 28.738 0.056 0.000 1.444 160 Q HN 0.835 nan 8.270 nan 0.000 0.429 161 E N 0.099 120.366 120.200 0.112 0.000 2.366 161 E HA 0.605 4.956 4.350 0.000 0.000 0.278 161 E C -1.913 174.747 176.600 0.100 0.000 0.923 161 E CA -0.352 56.122 56.400 0.123 0.000 0.761 161 E CB 2.326 32.096 29.700 0.117 0.000 1.231 161 E HN 0.362 nan 8.360 nan 0.000 0.443 162 S N 1.931 117.696 115.700 0.109 0.000 2.543 162 S HA 0.487 4.957 4.470 0.000 0.000 0.273 162 S C -2.009 172.661 174.600 0.117 0.000 1.152 162 S CA -0.605 57.653 58.200 0.097 0.000 0.910 162 S CB 1.690 64.941 63.200 0.084 0.000 1.105 162 S HN 0.337 nan 8.310 nan 0.000 0.465 163 V N 4.508 124.488 119.914 0.110 0.000 2.735 163 V HA 0.853 4.973 4.120 0.000 0.000 0.310 163 V C 0.246 176.412 176.094 0.120 0.000 1.061 163 V CA 0.018 62.400 62.300 0.136 0.000 0.913 163 V CB 1.961 33.863 31.823 0.132 0.000 1.005 163 V HN 1.133 nan 8.190 nan 0.000 0.428 164 T N 3.036 117.668 114.554 0.130 0.000 2.816 164 T HA 0.480 4.830 4.350 0.000 0.000 0.282 164 T C 0.120 174.902 174.700 0.137 0.000 0.993 164 T CA -0.537 61.619 62.100 0.093 0.000 0.994 164 T CB 0.762 69.659 68.868 0.048 0.000 1.025 164 T HN 0.786 nan 8.240 nan 0.000 0.529 165 E N 0.470 120.709 120.200 0.064 0.000 2.371 165 E HA 0.078 4.428 4.350 0.000 0.000 0.257 165 E C 0.103 176.661 176.600 -0.070 0.000 1.134 165 E CA -0.473 55.963 56.400 0.061 0.000 0.919 165 E CB 0.585 30.286 29.700 0.002 0.000 1.025 165 E HN 0.652 nan 8.360 nan 0.000 0.438 166 Q N 1.747 121.432 119.800 -0.192 0.000 2.286 166 Q HA -0.094 4.246 4.340 0.000 0.000 0.290 166 Q C -0.253 175.567 176.000 -0.299 0.000 1.049 166 Q CA 0.135 55.603 55.803 -0.558 0.000 0.923 166 Q CB 0.523 28.956 28.738 -0.508 0.000 1.183 166 Q HN 0.357 nan 8.270 nan 0.000 0.383 167 D N 1.806 122.025 120.400 -0.302 0.000 2.425 167 D HA -0.059 4.581 4.640 0.000 0.000 0.247 167 D C 0.641 176.850 176.300 -0.151 0.000 1.147 167 D CA 0.305 54.197 54.000 -0.180 0.000 0.879 167 D CB 1.008 41.714 40.800 -0.156 0.000 1.179 167 D HN 0.702 nan 8.370 nan 0.000 0.456 168 S N 3.203 118.838 115.700 -0.108 0.000 2.555 168 S HA -0.060 4.410 4.470 0.000 0.000 0.230 168 S C 1.263 175.819 174.600 -0.073 0.000 0.978 168 S CA 0.602 58.752 58.200 -0.083 0.000 0.934 168 S CB 0.301 63.465 63.200 -0.061 0.000 0.766 168 S HN 0.473 nan 8.310 nan 0.000 0.533 169 K N 0.966 121.319 120.400 -0.078 0.000 2.266 169 K HA 0.100 4.421 4.320 0.000 0.000 0.209 169 K C 1.241 177.797 176.600 -0.074 0.000 1.065 169 K CA 0.923 57.172 56.287 -0.064 0.000 0.946 169 K CB 0.028 32.497 32.500 -0.051 0.000 1.069 169 K HN 0.446 nan 8.250 nan 0.000 0.472 170 D N -0.511 119.839 120.400 -0.084 0.000 2.350 170 D HA 0.046 4.686 4.640 0.000 0.000 0.213 170 D C -0.135 176.088 176.300 -0.129 0.000 1.031 170 D CA 0.168 54.116 54.000 -0.087 0.000 0.861 170 D CB 0.471 41.234 40.800 -0.062 0.000 0.926 170 D HN -0.056 nan 8.370 nan 0.000 0.520 171 S N -0.956 114.646 115.700 -0.163 0.000 3.561 171 S HA -0.175 4.295 4.470 0.000 0.000 0.318 171 S C 0.468 174.908 174.600 -0.267 0.000 1.181 171 S CA 0.997 59.060 58.200 -0.228 0.000 0.916 171 S CB -2.587 60.464 63.200 -0.248 0.000 0.966 171 S HN 0.844 nan 8.310 nan 0.000 0.550 172 T N -1.275 113.132 114.554 -0.244 0.000 2.936 172 T HA 0.762 5.113 4.350 0.000 0.000 0.282 172 T C -0.280 174.140 174.700 -0.467 0.000 1.003 172 T CA -0.664 61.303 62.100 -0.222 0.000 1.005 172 T CB 1.073 69.881 68.868 -0.101 0.000 1.097 172 T HN 0.163 nan 8.240 nan 0.000 0.532 173 Y N -0.527 119.545 120.300 -0.381 0.000 2.528 173 Y HA 0.668 5.218 4.550 0.000 0.000 0.335 173 Y C 0.662 176.176 175.900 -0.644 0.000 1.093 173 Y CA -0.823 56.957 58.100 -0.533 0.000 1.134 173 Y CB 2.377 40.408 38.460 -0.715 0.000 1.253 173 Y HN 0.736 nan 8.280 nan 0.000 0.478 174 S N 1.569 117.213 115.700 -0.093 0.000 2.570 174 S HA 0.725 5.195 4.470 0.000 0.000 0.286 174 S C -1.744 173.039 174.600 0.305 0.000 1.099 174 S CA -0.780 57.515 58.200 0.159 0.000 0.913 174 S CB 1.831 65.109 63.200 0.130 0.000 1.085 174 S HN 0.563 nan 8.310 nan 0.000 0.480 175 L N 1.585 123.064 121.223 0.426 0.000 2.455 175 L HA 0.790 5.130 4.340 0.000 0.000 0.264 175 L C -0.987 176.018 176.870 0.224 0.000 0.968 175 L CA -0.124 54.905 54.840 0.314 0.000 0.827 175 L CB 2.090 44.353 42.059 0.341 0.000 1.317 175 L HN 0.664 nan 8.230 nan 0.000 0.407 176 S N 2.456 118.266 115.700 0.184 0.000 2.532 176 S HA 0.708 5.178 4.470 0.000 0.000 0.299 176 S C -1.198 173.517 174.600 0.191 0.000 1.105 176 S CA -0.371 57.938 58.200 0.182 0.000 1.018 176 S CB 1.669 64.956 63.200 0.145 0.000 1.021 176 S HN 0.677 nan 8.310 nan 0.000 0.483 177 S N 3.054 118.905 115.700 0.252 0.000 2.532 177 S HA 0.718 5.188 4.470 0.000 0.000 0.299 177 S C -1.006 173.864 174.600 0.450 0.000 1.105 177 S CA -0.386 58.018 58.200 0.340 0.000 1.018 177 S CB 1.453 64.886 63.200 0.389 0.000 1.021 177 S HN 0.734 nan 8.310 nan 0.000 0.483 178 T N 4.645 119.371 114.554 0.287 0.000 2.792 178 T HA 0.487 4.837 4.350 0.000 0.000 0.280 178 T C -0.929 173.695 174.700 -0.126 0.000 0.990 178 T CA -0.396 61.772 62.100 0.113 0.000 0.960 178 T CB 1.113 70.008 68.868 0.045 0.000 0.939 178 T HN 0.534 nan 8.240 nan 0.000 0.439 179 L N 3.841 124.763 121.223 -0.502 0.000 2.272 179 L HA 0.562 4.902 4.340 0.000 0.000 0.289 179 L C -0.246 176.415 176.870 -0.348 0.000 1.032 179 L CA 0.150 54.567 54.840 -0.705 0.000 0.810 179 L CB 1.099 42.286 42.059 -1.453 0.000 1.205 179 L HN 0.592 nan 8.230 nan 0.000 0.422 180 T N 6.891 121.317 114.554 -0.214 0.000 2.770 180 T HA 0.702 5.053 4.350 0.000 0.000 0.283 180 T C -0.473 174.180 174.700 -0.078 0.000 0.988 180 T CA -0.358 61.667 62.100 -0.126 0.000 0.957 180 T CB 0.668 69.487 68.868 -0.082 0.000 0.930 180 T HN 0.542 nan 8.240 nan 0.000 0.443 181 L N 0.521 121.718 121.223 -0.044 0.000 2.341 181 L HA 0.829 5.169 4.340 0.000 0.000 0.254 181 L C 0.314 177.201 176.870 0.027 0.000 1.040 181 L CA -1.451 53.403 54.840 0.023 0.000 0.837 181 L CB 1.532 43.655 42.059 0.107 0.000 1.425 181 L HN 0.553 nan 8.230 nan 0.000 0.414 182 S N -0.917 114.815 115.700 0.055 0.000 2.593 182 S HA 0.184 4.654 4.470 0.000 0.000 0.269 182 S C 0.780 175.434 174.600 0.090 0.000 1.334 182 S CA -0.363 57.866 58.200 0.049 0.000 1.015 182 S CB 1.367 64.595 63.200 0.047 0.000 0.912 182 S HN 0.855 nan 8.310 nan 0.000 0.541 183 K N 1.180 121.620 120.400 0.066 0.000 2.044 183 K HA -0.193 4.127 4.320 0.000 0.000 0.210 183 K C 2.274 178.964 176.600 0.150 0.000 1.049 183 K CA 1.503 57.857 56.287 0.111 0.000 0.927 183 K CB -0.941 31.597 32.500 0.063 0.000 0.713 183 K HN 0.800 nan 8.250 nan 0.000 0.443 184 A N 1.564 124.439 122.820 0.093 0.000 1.883 184 A HA -0.221 4.099 4.320 0.000 0.000 0.217 184 A C 1.715 179.346 177.584 0.078 0.000 1.186 184 A CA 2.227 54.306 52.037 0.070 0.000 0.624 184 A CB -0.650 18.375 19.000 0.042 0.000 0.822 184 A HN 0.418 nan 8.150 nan 0.000 0.444 185 D N -2.097 118.371 120.400 0.113 0.000 2.144 185 D HA -0.110 4.530 4.640 0.000 0.000 0.200 185 D C 1.637 178.084 176.300 0.246 0.000 0.978 185 D CA 1.241 55.328 54.000 0.145 0.000 0.833 185 D CB -0.420 40.481 40.800 0.167 0.000 0.961 185 D HN 0.592 nan 8.370 nan 0.000 0.470 186 Y N 1.913 122.303 120.300 0.151 0.000 2.274 186 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 186 Y C 1.758 177.775 175.900 0.196 0.000 1.145 186 Y CA 1.354 59.578 58.100 0.207 0.000 1.203 186 Y CB 0.137 38.635 38.460 0.063 0.000 0.984 186 Y HN -0.068 nan 8.280 nan 0.000 0.533 187 E N -0.009 120.216 120.200 0.042 0.000 2.427 187 E HA -0.108 4.242 4.350 0.000 0.000 0.196 187 E C 1.547 178.080 176.600 -0.113 0.000 1.028 187 E CA 0.619 56.983 56.400 -0.060 0.000 0.864 187 E CB -0.024 29.686 29.700 0.016 0.000 0.813 187 E HN 0.565 nan 8.360 nan 0.000 0.514 188 K N 0.013 120.307 120.400 -0.178 0.000 2.400 188 K HA 0.041 4.362 4.320 0.000 0.000 0.194 188 K C 0.390 176.662 176.600 -0.548 0.000 1.033 188 K CA 0.442 56.504 56.287 -0.375 0.000 1.021 188 K CB 0.357 32.548 32.500 -0.514 0.000 0.808 188 K HN 0.090 nan 8.250 nan 0.000 0.505 189 H N -0.640 118.399 119.070 -0.052 0.000 2.690 189 H HA 0.201 4.758 4.556 0.001 0.000 0.368 189 H C 0.233 175.493 175.328 -0.114 0.000 1.150 189 H CA -0.551 55.419 56.048 -0.130 0.000 1.174 189 H CB 2.280 31.891 29.762 -0.252 0.000 1.684 189 H HN -0.187 nan 8.280 nan 0.000 0.538 190 K N 1.119 121.501 120.400 -0.029 0.000 2.108 190 K HA 0.155 4.476 4.320 0.000 0.000 0.204 190 K C 0.016 176.575 176.600 -0.068 0.000 1.036 190 K CA 0.456 56.732 56.287 -0.018 0.000 0.965 190 K CB 0.566 33.050 32.500 -0.025 0.000 0.804 190 K HN 0.198 nan 8.250 nan 0.000 0.454 191 V N 2.504 122.272 119.914 -0.243 0.000 2.383 191 V HA 0.210 4.330 4.120 0.000 0.000 0.275 191 V C -1.138 174.638 176.094 -0.530 0.000 1.036 191 V CA -0.594 61.542 62.300 -0.273 0.000 0.889 191 V CB 0.614 32.328 31.823 -0.182 0.000 0.985 191 V HN 0.125 nan 8.190 nan 0.000 0.459 192 Y N 3.089 123.127 120.300 -0.437 0.000 2.328 192 Y HA 0.738 5.288 4.550 0.000 0.000 0.333 192 Y C 0.366 176.144 175.900 -0.203 0.000 0.958 192 Y CA -0.449 57.447 58.100 -0.340 0.000 1.167 192 Y CB 1.910 40.039 38.460 -0.552 0.000 1.151 192 Y HN 0.726 nan 8.280 nan 0.000 0.470 193 A N 2.031 124.908 122.820 0.095 0.000 2.386 193 A HA 0.676 4.996 4.320 0.000 0.000 0.311 193 A C -1.336 176.267 177.584 0.033 0.000 1.068 193 A CA -0.739 51.329 52.037 0.051 0.000 0.743 193 A CB 1.068 20.049 19.000 -0.031 0.000 1.258 193 A HN 0.850 nan 8.150 nan 0.000 0.429 194 c N 2.058 120.555 118.600 -0.171 0.000 2.281 194 c HA 0.719 5.289 4.570 0.000 0.000 0.323 194 c C -0.202 173.688 174.090 -0.334 0.000 1.270 194 c CA -0.315 55.694 56.329 -0.534 0.000 1.559 194 c CB -0.360 41.775 42.510 -0.625 0.000 2.239 194 c HN 0.924 nan 8.230 nan 0.000 0.488 195 E N 4.298 124.306 120.200 -0.321 0.000 2.171 195 E HA 0.681 5.031 4.350 0.000 0.000 0.271 195 E C -1.484 174.987 176.600 -0.215 0.000 0.916 195 E CA -0.449 55.825 56.400 -0.209 0.000 0.774 195 E CB 1.657 31.271 29.700 -0.143 0.000 1.128 195 E HN 0.619 nan 8.360 nan 0.000 0.403 196 V N 3.981 123.787 119.914 -0.179 0.000 2.483 196 V HA 0.351 4.471 4.120 0.000 0.000 0.297 196 V C -0.199 175.821 176.094 -0.123 0.000 1.027 196 V CA -0.700 61.495 62.300 -0.175 0.000 0.855 196 V CB 1.749 33.450 31.823 -0.203 0.000 0.995 196 V HN 0.860 nan 8.190 nan 0.000 0.424 197 T N 1.272 115.765 114.554 -0.102 0.000 2.823 197 T HA 0.724 5.074 4.350 0.000 0.000 0.279 197 T C -0.773 173.915 174.700 -0.021 0.000 0.998 197 T CA -0.584 61.479 62.100 -0.062 0.000 0.994 197 T CB 1.792 70.623 68.868 -0.062 0.000 0.960 197 T HN 0.800 nan 8.240 nan 0.000 0.448 198 H N 1.194 120.193 119.070 -0.118 0.000 3.064 198 H HA 0.237 4.793 4.556 0.000 0.000 0.352 198 H C 0.382 175.678 175.328 -0.054 0.000 1.260 198 H CA -0.476 55.507 56.048 -0.108 0.000 1.160 198 H CB 2.449 32.120 29.762 -0.151 0.000 1.879 198 H HN 0.831 nan 8.280 nan 0.000 0.544 199 Q N 2.177 121.643 119.800 -0.555 0.000 2.181 199 Q HA -0.080 4.260 4.340 0.000 0.000 0.205 199 Q C 1.429 177.399 176.000 -0.050 0.000 0.980 199 Q CA 1.923 57.561 55.803 -0.274 0.000 0.862 199 Q CB -0.200 28.340 28.738 -0.331 0.000 0.905 199 Q HN 0.822 nan 8.270 nan 0.000 0.429 200 G N 0.124 109.024 108.800 0.167 0.000 2.598 200 G HA2 0.045 4.005 3.960 0.000 0.000 0.215 200 G HA3 0.045 4.005 3.960 0.000 0.000 0.215 200 G C 0.342 175.327 174.900 0.142 0.000 1.131 200 G CA -0.058 45.182 45.100 0.234 0.000 0.785 200 G HN 0.172 nan 8.290 nan 0.000 0.539 201 L N 1.225 122.518 121.223 0.117 0.000 2.295 201 L HA 0.263 4.603 4.340 0.000 0.000 0.285 201 L C 1.471 178.350 176.870 0.015 0.000 1.035 201 L CA -0.540 54.326 54.840 0.045 0.000 0.806 201 L CB 2.073 44.146 42.059 0.023 0.000 1.214 201 L HN 0.116 nan 8.230 nan 0.000 0.426 202 S N -0.195 115.508 115.700 0.005 0.000 2.562 202 S HA 0.063 4.533 4.470 0.000 0.000 0.221 202 S C 0.546 175.138 174.600 -0.014 0.000 0.975 202 S CA 0.178 58.375 58.200 -0.005 0.000 0.918 202 S CB -0.077 63.121 63.200 -0.003 0.000 0.772 202 S HN 0.709 nan 8.310 nan 0.000 0.531 203 S N 0.117 115.806 115.700 -0.019 0.000 2.552 203 S HA 0.628 5.098 4.470 0.000 0.000 0.272 203 S C -3.570 171.009 174.600 -0.036 0.000 1.150 203 S CA -1.333 56.851 58.200 -0.027 0.000 0.849 203 S CB 0.623 63.807 63.200 -0.027 0.000 1.113 203 S HN 0.014 nan 8.310 nan 0.000 0.458 204 P HA 0.321 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 -0.436 62.629 63.100 -0.059 0.000 0.771 204 P CB 0.449 32.111 31.700 -0.064 0.000 0.858 205 V N 3.443 123.306 119.914 -0.085 0.000 2.439 205 V HA 0.295 4.415 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 0.063 62.304 62.300 -0.098 0.000 0.913 205 V CB 1.429 33.183 31.823 -0.115 0.000 0.983 205 V HN 0.549 nan 8.190 nan 0.000 0.460 206 T N 5.714 120.207 114.554 -0.103 0.000 2.807 206 T HA 0.486 4.836 4.350 0.000 0.000 0.279 206 T C -0.442 174.199 174.700 -0.097 0.000 0.993 206 T CA -0.804 61.233 62.100 -0.105 0.000 0.970 206 T CB 1.122 69.941 68.868 -0.082 0.000 0.950 206 T HN 0.415 nan 8.240 nan 0.000 0.441 207 K N 2.410 122.749 120.400 -0.102 0.000 2.270 207 K HA 0.755 5.075 4.320 0.000 0.000 0.255 207 K C -0.366 176.233 176.600 -0.002 0.000 0.936 207 K CA -0.680 55.570 56.287 -0.063 0.000 0.809 207 K CB 2.067 34.513 32.500 -0.090 0.000 1.131 207 K HN 0.824 nan 8.250 nan 0.000 0.427 208 S N 1.021 116.750 115.700 0.048 0.000 2.638 208 S HA 0.823 5.293 4.470 0.000 0.000 0.274 208 S C -0.891 173.824 174.600 0.192 0.000 1.157 208 S CA -0.953 57.293 58.200 0.077 0.000 0.826 208 S CB 1.239 64.433 63.200 -0.010 0.000 1.139 208 S HN 0.495 nan 8.310 nan 0.000 0.474 209 F N -0.938 119.093 119.950 0.136 0.000 2.626 209 F HA 0.766 5.294 4.527 0.000 0.000 0.311 209 F C -1.420 174.482 175.800 0.169 0.000 1.088 209 F CA -1.086 56.991 58.000 0.129 0.000 0.949 209 F CB 1.030 40.107 39.000 0.129 0.000 1.322 209 F HN 0.461 nan 8.300 nan 0.000 0.461 210 N N 2.009 120.882 118.700 0.289 0.000 2.425 210 N HA 0.256 4.997 4.740 0.000 0.000 0.268 210 N C -0.737 174.990 175.510 0.361 0.000 0.991 210 N CA -0.611 52.556 53.050 0.196 0.000 0.931 210 N CB 1.739 40.300 38.487 0.123 0.000 1.130 210 N HN 0.696 nan 8.380 nan 0.000 0.493 211 R N 1.119 121.816 120.500 0.327 0.000 2.494 211 R HA 0.040 4.381 4.340 0.000 0.000 0.291 211 R C 0.676 177.084 176.300 0.180 0.000 0.953 211 R CA 1.113 57.390 56.100 0.295 0.000 1.098 211 R CB -0.176 30.157 30.300 0.056 0.000 0.911 211 R HN 0.845 nan 8.270 nan 0.000 0.407 212 G N 3.000 111.905 108.800 0.176 0.000 2.246 212 G HA2 -0.279 3.681 3.960 0.000 0.000 0.273 212 G HA3 -0.279 3.681 3.960 0.000 0.000 0.273 212 G C -0.367 174.594 174.900 0.102 0.000 1.055 212 G CA 0.656 45.823 45.100 0.113 0.000 0.851 212 G HN 0.693 nan 8.290 nan 0.000 0.500 213 E N 0.000 120.277 120.200 0.128 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.462 56.400 0.104 0.000 0.976 213 E CB 0.000 29.764 29.700 0.107 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440