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_L 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 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 2 L N 3.418 124.642 121.223 0.001 0.000 2.418 2 L HA 0.301 4.711 4.340 0.116 0.000 0.274 2 L C -1.021 175.845 176.870 -0.005 0.000 1.135 2 L CA -0.009 54.831 54.840 0.001 0.000 0.870 2 L CB 0.931 42.991 42.059 0.003 0.000 1.154 2 L HN 0.361 nan 8.230 nan 0.000 0.462 3 V N 6.409 126.323 119.914 -0.000 0.000 2.384 3 V HA 0.403 4.593 4.120 0.116 0.000 0.287 3 V C -0.195 175.902 176.094 0.005 0.000 1.020 3 V CA -0.756 61.547 62.300 0.004 0.000 0.850 3 V CB 1.673 33.503 31.823 0.011 0.000 0.987 3 V HN 0.508 nan 8.190 nan 0.000 0.436 4 V N 4.292 124.208 119.914 0.004 0.000 2.439 4 V HA 0.521 4.710 4.120 0.116 0.000 0.282 4 V C 0.361 176.473 176.094 0.030 0.000 1.039 4 V CA -0.088 62.213 62.300 0.001 0.000 0.913 4 V CB 1.721 33.526 31.823 -0.030 0.000 0.983 4 V HN 0.941 nan 8.190 nan 0.000 0.460 5 T N 5.439 120.015 114.554 0.036 0.000 2.841 5 T HA 0.586 5.006 4.350 0.116 0.000 0.283 5 T C -0.652 174.093 174.700 0.074 0.000 1.000 5 T CA -0.587 61.547 62.100 0.056 0.000 0.977 5 T CB 1.673 70.570 68.868 0.049 0.000 0.979 5 T HN 0.718 nan 8.240 nan 0.000 0.446 6 Q N 1.209 121.065 119.800 0.094 0.000 2.451 6 Q HA 0.434 4.844 4.340 0.116 0.000 0.281 6 Q C -0.920 175.143 176.000 0.105 0.000 1.099 6 Q CA -1.163 54.713 55.803 0.122 0.000 0.806 6 Q CB 2.078 30.909 28.738 0.155 0.000 1.419 6 Q HN 0.537 nan 8.270 nan 0.000 0.427 7 E N 0.343 120.608 120.200 0.108 0.000 2.452 7 E HA -0.029 4.391 4.350 0.116 0.000 0.261 7 E C 0.246 176.896 176.600 0.083 0.000 0.987 7 E CA 0.282 56.733 56.400 0.085 0.000 0.926 7 E CB 0.550 30.297 29.700 0.078 0.000 0.934 7 E HN 0.471 nan 8.360 nan 0.000 0.452 8 S N 1.139 116.880 115.700 0.068 0.000 2.356 8 S HA -0.034 4.506 4.470 0.116 0.000 0.223 8 S C 0.554 175.192 174.600 0.062 0.000 1.032 8 S CA 1.200 59.437 58.200 0.062 0.000 1.005 8 S CB 0.083 63.314 63.200 0.052 0.000 0.867 8 S HN 0.653 nan 8.310 nan 0.000 0.449 12 T N 0.299 114.893 114.554 0.066 0.000 2.841 12 T HA 0.673 5.092 4.350 0.116 0.000 0.283 12 T C -0.661 174.069 174.700 0.051 0.000 1.000 12 T CA -0.519 61.631 62.100 0.084 0.000 0.977 12 T CB 2.140 71.075 68.868 0.112 0.000 0.979 12 T HN 0.608 nan 8.240 nan 0.000 0.446 13 T N 1.152 115.730 114.554 0.040 0.000 2.894 13 T HA 0.565 4.985 4.350 0.116 0.000 0.309 13 T C -0.742 173.956 174.700 -0.002 0.000 1.208 13 T CA -0.540 61.564 62.100 0.007 0.000 1.016 13 T CB 1.303 70.158 68.868 -0.020 0.000 1.192 13 T HN 0.499 nan 8.240 nan 0.000 0.491 14 S N 3.682 119.372 115.700 -0.016 0.000 2.632 14 S HA 0.572 5.112 4.470 0.116 0.000 0.271 14 S C -2.535 172.039 174.600 -0.044 0.000 1.260 14 S CA -1.005 57.177 58.200 -0.030 0.000 1.010 14 S CB 0.915 64.101 63.200 -0.025 0.000 0.965 14 S HN 0.594 nan 8.310 nan 0.000 0.534 15 P HA 0.211 nan 4.420 nan 0.000 0.266 15 P C 0.970 178.239 177.300 -0.053 0.000 1.195 15 P CA 0.864 63.931 63.100 -0.055 0.000 0.768 15 P CB 0.177 31.843 31.700 -0.056 0.000 0.838 16 G N 1.301 110.064 108.800 -0.061 0.000 2.253 16 G HA2 -0.254 3.776 3.960 0.116 0.000 0.251 16 G HA3 -0.254 3.776 3.960 0.116 0.000 0.251 16 G C 0.197 175.060 174.900 -0.062 0.000 0.998 16 G CA -0.125 44.939 45.100 -0.060 0.000 0.621 16 G HN 0.553 nan 8.290 nan 0.000 0.524 17 E N 0.650 120.814 120.200 -0.061 0.000 2.345 17 E HA 0.512 4.931 4.350 0.116 0.000 0.259 17 E C -0.004 176.549 176.600 -0.078 0.000 1.117 17 E CA 0.071 56.436 56.400 -0.058 0.000 0.913 17 E CB 0.613 30.286 29.700 -0.045 0.000 1.057 17 E HN 0.133 nan 8.360 nan 0.000 0.432 18 T N 1.141 115.651 114.554 -0.074 0.000 2.837 18 T HA 0.371 4.791 4.350 0.116 0.000 0.285 18 T C -0.907 173.740 174.700 -0.089 0.000 0.984 18 T CA -0.483 61.562 62.100 -0.092 0.000 1.049 18 T CB 1.097 69.918 68.868 -0.079 0.000 0.947 18 T HN 0.136 nan 8.240 nan 0.000 0.472 19 V N 3.292 123.136 119.914 -0.117 0.000 2.789 19 V HA 0.692 4.882 4.120 0.116 0.000 0.311 19 V C -0.893 175.119 176.094 -0.138 0.000 1.073 19 V CA -0.407 61.827 62.300 -0.109 0.000 0.921 19 V CB 2.594 34.352 31.823 -0.109 0.000 1.009 19 V HN 0.961 nan 8.190 nan 0.000 0.426 20 T N 7.537 122.026 114.554 -0.108 0.000 2.815 20 T HA 0.614 5.033 4.350 0.116 0.000 0.289 20 T C -0.832 173.810 174.700 -0.097 0.000 1.000 20 T CA -0.238 61.792 62.100 -0.117 0.000 0.958 20 T CB 1.067 69.892 68.868 -0.071 0.000 0.944 20 T HN 0.409 nan 8.240 nan 0.000 0.442 21 L N 3.916 125.043 121.223 -0.161 0.000 2.307 21 L HA 0.621 5.031 4.340 0.116 0.000 0.282 21 L C 1.069 177.982 176.870 0.072 0.000 1.051 21 L CA -0.235 54.566 54.840 -0.066 0.000 0.804 21 L CB 1.352 43.319 42.059 -0.154 0.000 1.197 21 L HN 0.784 nan 8.230 nan 0.000 0.431 22 T N -1.365 113.310 114.554 0.202 0.000 2.940 22 T HA 0.672 5.092 4.350 0.116 0.000 0.288 22 T C -0.696 174.208 174.700 0.341 0.000 1.045 22 T CA -0.831 61.434 62.100 0.275 0.000 1.018 22 T CB 1.769 70.728 68.868 0.151 0.000 1.151 22 T HN 0.645 nan 8.240 nan 0.000 0.529 23 c N 2.676 121.434 118.600 0.263 0.000 2.727 23 c HA 0.718 5.358 4.570 0.116 0.000 0.369 23 c C -0.380 173.757 174.090 0.078 0.000 1.067 23 c CA -0.639 55.769 56.329 0.132 0.000 1.273 23 c CB -0.364 42.149 42.510 0.005 0.000 1.778 23 c HN 1.245 nan 8.230 nan 0.000 0.467 24 R N 3.542 124.075 120.500 0.055 0.000 2.873 24 R HA 0.908 5.318 4.340 0.116 0.000 0.264 24 R C -0.674 175.637 176.300 0.020 0.000 1.026 24 R CA -0.400 55.724 56.100 0.040 0.000 1.002 24 R CB 1.740 32.067 30.300 0.046 0.000 1.174 24 R HN 0.558 nan 8.270 nan 0.000 0.488 25 S N -0.417 115.292 115.700 0.016 0.000 2.566 25 S HA 0.248 4.787 4.470 0.116 0.000 0.298 25 S C -0.119 174.488 174.600 0.011 0.000 1.083 25 S CA -0.738 57.467 58.200 0.007 0.000 0.978 25 S CB 1.616 64.817 63.200 0.001 0.000 1.073 25 S HN 0.691 nan 8.310 nan 0.000 0.491 26 S N 1.854 117.560 115.700 0.010 0.000 2.667 26 S HA 0.458 4.998 4.470 0.116 0.000 0.251 26 S C -0.322 174.284 174.600 0.010 0.000 1.075 26 S CA -0.459 57.748 58.200 0.011 0.000 1.130 26 S CB -0.595 62.611 63.200 0.011 0.000 0.795 26 S HN 0.534 nan 8.310 nan 0.000 0.462 27 V N 0.630 120.550 119.914 0.011 0.000 2.711 27 V HA 0.602 4.792 4.120 0.116 0.000 0.304 27 V C -0.247 175.846 176.094 -0.001 0.000 1.097 27 V CA -0.473 61.831 62.300 0.007 0.000 0.906 27 V CB 1.883 33.719 31.823 0.022 0.000 1.015 27 V HN 0.468 nan 8.190 nan 0.000 0.427 28 T N 1.712 116.252 114.554 -0.024 0.000 2.926 28 T HA 0.323 4.743 4.350 0.116 0.000 0.289 28 T C 1.278 175.924 174.700 -0.089 0.000 1.054 28 T CA 0.358 62.431 62.100 -0.045 0.000 1.015 28 T CB 2.010 70.846 68.868 -0.053 0.000 1.167 28 T HN 0.708 nan 8.240 nan 0.000 0.526 29 T N 1.839 116.330 114.554 -0.106 0.000 2.721 29 T HA -0.120 4.300 4.350 0.116 0.000 0.268 29 T C 1.948 176.382 174.700 -0.443 0.000 1.038 29 T CA 2.210 64.201 62.100 -0.181 0.000 1.145 29 T CB -0.421 68.371 68.868 -0.125 0.000 0.858 29 T HN 0.601 nan 8.240 nan 0.000 0.459 30 S N 1.224 116.688 115.700 -0.394 0.000 2.507 30 S HA -0.030 4.509 4.470 0.116 0.000 0.235 30 S C 1.654 175.946 174.600 -0.514 0.000 0.988 30 S CA 0.653 58.525 58.200 -0.546 0.000 0.944 30 S CB -0.355 62.714 63.200 -0.219 0.000 0.762 30 S HN 0.630 nan 8.310 nan 0.000 0.526 31 N N 0.218 118.750 118.700 -0.279 0.000 2.463 31 N HA 0.069 4.879 4.740 0.116 0.000 0.181 31 N C -0.750 174.851 175.510 0.153 0.000 1.078 31 N CA -0.027 53.008 53.050 -0.025 0.000 0.902 31 N CB -0.217 38.267 38.487 -0.004 0.000 0.970 31 N HN 0.270 nan 8.380 nan 0.000 0.451 32 Y N -0.503 119.871 120.300 0.123 0.000 3.001 32 Y HA -0.283 4.339 4.550 0.120 0.000 0.199 32 Y C 0.500 176.538 175.900 0.231 0.000 1.320 32 Y CA -0.314 57.876 58.100 0.150 0.000 0.974 32 Y CB -2.538 35.954 38.460 0.054 0.000 1.291 32 Y HN 0.048 nan 8.280 nan 0.000 0.465 33 A N 0.449 123.395 122.820 0.210 0.000 2.567 33 A HA 0.411 4.800 4.320 0.116 0.000 0.240 33 A C 0.787 178.452 177.584 0.134 0.000 1.053 33 A CA 0.875 52.971 52.037 0.098 0.000 0.755 33 A CB 0.212 19.255 19.000 0.073 0.000 0.978 33 A HN 0.402 nan 8.150 nan 0.000 0.507 34 T N 2.155 116.700 114.554 -0.015 0.000 2.887 34 T HA 0.559 4.979 4.350 0.116 0.000 0.288 34 T C -1.078 173.553 174.700 -0.114 0.000 1.021 34 T CA -0.010 62.131 62.100 0.069 0.000 1.000 34 T CB 0.675 69.602 68.868 0.099 0.000 1.034 34 T HN 0.621 nan 8.240 nan 0.000 0.467 35 W N 1.388 122.783 121.300 0.159 0.000 2.702 35 W HA 0.685 5.403 4.660 0.097 0.000 0.331 35 W C -1.002 175.649 176.519 0.220 0.000 1.049 35 W CA -0.642 56.824 57.345 0.202 0.000 1.230 35 W CB 1.376 30.947 29.460 0.185 0.000 1.408 35 W HN 0.312 nan 8.180 nan 0.000 0.492 36 V N 2.660 122.887 119.914 0.521 0.000 2.604 36 V HA 0.390 4.580 4.120 0.116 0.000 0.305 36 V C -0.421 175.923 176.094 0.417 0.000 1.043 36 V CA -1.174 61.390 62.300 0.440 0.000 0.888 36 V CB 1.691 33.795 31.823 0.468 0.000 0.995 36 V HN 0.523 nan 8.190 nan 0.000 0.429 37 Q N 2.925 122.860 119.800 0.225 0.000 2.271 37 Q HA 0.480 4.889 4.340 0.116 0.000 0.258 37 Q C -0.761 175.197 176.000 -0.071 0.000 0.936 37 Q CA -0.431 55.328 55.803 -0.073 0.000 0.909 37 Q CB 1.713 30.341 28.738 -0.183 0.000 1.253 37 Q HN 0.837 nan 8.270 nan 0.000 0.440 38 E N 3.937 124.003 120.200 -0.223 0.000 2.176 38 E HA 0.332 4.751 4.350 0.116 0.000 0.267 38 E C -1.309 175.068 176.600 -0.371 0.000 0.893 38 E CA -0.435 55.720 56.400 -0.408 0.000 0.761 38 E CB 1.201 30.738 29.700 -0.271 0.000 1.133 38 E HN 0.452 nan 8.360 nan 0.000 0.409 39 K N 3.982 124.164 120.400 -0.363 0.000 2.295 39 K HA 0.474 4.864 4.320 0.116 0.000 0.239 39 K C -2.544 173.913 176.600 -0.237 0.000 0.991 39 K CA -2.314 53.826 56.287 -0.244 0.000 0.845 39 K CB 1.632 34.025 32.500 -0.179 0.000 1.197 39 K HN 0.358 nan 8.250 nan 0.000 0.441 40 P HA -0.117 nan 4.420 nan 0.000 0.267 40 P C -0.631 176.535 177.300 -0.224 0.000 1.201 40 P CA 0.603 63.587 63.100 -0.192 0.000 0.775 40 P CB 0.284 31.900 31.700 -0.139 0.000 0.854 41 D N 0.303 120.514 120.400 -0.315 0.000 3.041 41 D HA -0.173 4.537 4.640 0.116 0.000 0.220 41 D C -0.431 175.695 176.300 -0.289 0.000 1.157 41 D CA 0.667 54.474 54.000 -0.322 0.000 0.876 41 D CB -1.392 39.315 40.800 -0.154 0.000 1.107 41 D HN 0.647 nan 8.370 nan 0.000 0.422 42 H N -2.170 116.815 119.070 -0.142 0.000 2.592 42 H HA -0.198 4.427 4.556 0.115 0.000 0.323 42 H C 0.330 175.469 175.328 -0.314 0.000 1.117 42 H CA 0.888 56.791 56.048 -0.241 0.000 1.120 42 H CB -2.001 27.801 29.762 0.067 0.000 1.561 42 H HN 0.416 nan 8.280 nan 0.000 0.409 43 L N 1.390 122.411 121.223 -0.336 0.000 2.262 43 L HA 0.389 4.799 4.340 0.116 0.000 0.288 43 L C 0.402 177.053 176.870 -0.364 0.000 1.035 43 L CA -0.382 54.337 54.840 -0.202 0.000 0.820 43 L CB 0.515 42.504 42.059 -0.117 0.000 1.204 43 L HN -0.028 nan 8.230 nan 0.000 0.424 44 F N 1.111 121.081 119.950 0.033 0.000 2.421 44 F HA 0.529 5.123 4.527 0.112 0.000 0.337 44 F C 0.531 176.348 175.800 0.029 0.000 1.105 44 F CA -0.408 57.614 58.000 0.035 0.000 1.049 44 F CB 2.169 41.190 39.000 0.036 0.000 1.139 44 F HN 0.237 nan 8.300 nan 0.000 0.479 45 T N 1.740 116.416 114.554 0.204 0.000 2.937 45 T HA 0.444 4.864 4.350 0.116 0.000 0.297 45 T C -0.010 174.775 174.700 0.142 0.000 0.991 45 T CA -0.915 61.257 62.100 0.120 0.000 0.990 45 T CB 1.416 70.302 68.868 0.029 0.000 0.991 45 T HN 0.865 nan 8.240 nan 0.000 0.440 46 G N 2.292 111.175 108.800 0.137 0.000 2.354 46 G HA2 0.449 4.479 3.960 0.116 0.000 0.266 46 G HA3 0.449 4.479 3.960 0.116 0.000 0.266 46 G C 0.614 175.577 174.900 0.105 0.000 1.242 46 G CA -0.275 44.914 45.100 0.149 0.000 0.923 46 G HN 0.747 nan 8.290 nan 0.000 0.476 47 L N 2.613 123.914 121.223 0.129 0.000 2.347 47 L HA 0.363 4.773 4.340 0.116 0.000 0.196 47 L C 0.445 177.383 176.870 0.113 0.000 1.072 47 L CA 0.380 55.248 54.840 0.045 0.000 0.817 47 L CB -0.015 42.029 42.059 -0.026 0.000 1.029 47 L HN 0.327 nan 8.230 nan 0.000 0.478 48 I N -0.062 120.643 120.570 0.225 0.000 2.582 48 I HA 0.498 4.737 4.170 0.116 0.000 0.292 48 I C -0.109 176.168 176.117 0.266 0.000 1.066 48 I CA -0.205 61.245 61.300 0.250 0.000 1.053 48 I CB 1.432 39.633 38.000 0.335 0.000 1.241 48 I HN -0.024 nan 8.210 nan 0.000 0.421 49 G N 1.977 110.901 108.800 0.207 0.000 2.537 49 G HA2 0.549 4.579 3.960 0.116 0.000 0.308 49 G HA3 0.549 4.579 3.960 0.116 0.000 0.308 49 G C 0.358 175.375 174.900 0.195 0.000 1.237 49 G CA -0.395 44.824 45.100 0.199 0.000 0.968 49 G HN 1.012 nan 8.290 nan 0.000 0.481 50 G N -0.235 108.696 108.800 0.218 0.000 2.366 50 G HA2 0.016 4.046 3.960 0.116 0.000 0.299 50 G HA3 0.016 4.046 3.960 0.116 0.000 0.299 50 G C 1.094 176.112 174.900 0.196 0.000 1.020 50 G CA 1.237 46.479 45.100 0.235 0.000 1.026 50 G HN 2.015 nan 8.290 nan 0.000 0.512 51 T N -1.709 112.974 114.554 0.216 0.000 12.655 51 T HA -0.407 4.013 4.350 0.116 0.000 0.417 51 T C 1.375 176.198 174.700 0.205 0.000 1.457 51 T CA 2.522 64.745 62.100 0.205 0.000 2.398 51 T CB -1.284 67.663 68.868 0.132 0.000 2.819 51 T HN 1.987 nan 8.240 nan 0.000 0.750 52 N N 0.037 118.829 118.700 0.153 0.000 2.232 52 N HA 0.278 5.087 4.740 0.116 0.000 0.240 52 N C -1.004 174.568 175.510 0.103 0.000 1.307 52 N CA -0.342 52.779 53.050 0.118 0.000 0.859 52 N CB 0.529 39.068 38.487 0.086 0.000 1.260 52 N HN 0.171 nan 8.380 nan 0.000 0.501 53 K N 1.268 121.738 120.400 0.117 0.000 2.253 53 K HA 0.282 4.672 4.320 0.116 0.000 0.277 53 K C -0.210 176.455 176.600 0.107 0.000 1.053 53 K CA -0.402 55.944 56.287 0.098 0.000 0.892 53 K CB 1.427 33.982 32.500 0.091 0.000 1.102 53 K HN 0.248 nan 8.250 nan 0.000 0.469 54 R N 1.829 122.385 120.500 0.092 0.000 2.389 54 R HA 0.409 4.819 4.340 0.116 0.000 0.295 54 R C -0.403 175.945 176.300 0.080 0.000 1.075 54 R CA -0.185 55.971 56.100 0.092 0.000 1.005 54 R CB 0.603 30.957 30.300 0.091 0.000 0.987 54 R HN 0.709 nan 8.270 nan 0.000 0.452 55 A N 6.038 128.905 122.820 0.078 0.000 2.407 55 A HA 0.353 4.743 4.320 0.116 0.000 0.248 55 A C -2.112 175.505 177.584 0.055 0.000 1.082 55 A CA -1.507 50.570 52.037 0.066 0.000 0.785 55 A CB -0.020 19.021 19.000 0.069 0.000 1.020 55 A HN 0.644 nan 8.150 nan 0.000 0.489 56 P HA 0.193 nan 4.420 nan 0.000 0.263 56 P C 1.102 178.427 177.300 0.042 0.000 1.175 56 P CA 1.960 65.085 63.100 0.042 0.000 0.761 56 P CB 0.475 32.197 31.700 0.036 0.000 0.794 57 G N 1.071 109.897 108.800 0.043 0.000 2.267 57 G HA2 -0.246 3.784 3.960 0.116 0.000 0.257 57 G HA3 -0.246 3.784 3.960 0.116 0.000 0.257 57 G C 0.162 175.094 174.900 0.053 0.000 0.998 57 G CA 0.032 45.158 45.100 0.044 0.000 0.620 57 G HN 0.560 nan 8.290 nan 0.000 0.529 58 V N 3.149 123.097 119.914 0.056 0.000 2.555 58 V HA 0.407 4.597 4.120 0.116 0.000 0.286 58 V C -1.228 174.947 176.094 0.135 0.000 1.044 58 V CA -1.088 61.252 62.300 0.066 0.000 1.026 58 V CB 1.140 32.980 31.823 0.028 0.000 0.981 58 V HN 0.190 nan 8.190 nan 0.000 0.480 59 P HA 0.104 nan 4.420 nan 0.000 0.266 59 P C 0.562 177.998 177.300 0.227 0.000 1.195 59 P CA 0.039 63.275 63.100 0.226 0.000 0.768 59 P CB 0.697 32.575 31.700 0.298 0.000 0.838 60 A N 3.928 126.815 122.820 0.112 0.000 1.972 60 A HA -0.232 4.157 4.320 0.116 0.000 0.219 60 A C 2.199 179.801 177.584 0.030 0.000 1.169 60 A CA 1.587 53.667 52.037 0.071 0.000 0.635 60 A CB -0.995 18.026 19.000 0.034 0.000 0.810 60 A HN 0.595 nan 8.150 nan 0.000 0.446 61 R N -1.464 119.013 120.500 -0.038 0.000 2.198 61 R HA -0.190 4.219 4.340 0.116 0.000 0.258 61 R C -0.551 175.564 176.300 -0.309 0.000 1.173 61 R CA 1.298 57.273 56.100 -0.208 0.000 0.991 61 R CB -0.362 29.745 30.300 -0.322 0.000 0.879 61 R HN 0.408 nan 8.270 nan 0.000 0.460 62 F N 0.335 120.260 119.950 -0.042 0.000 2.394 62 F HA 0.286 4.894 4.527 0.135 0.000 0.340 62 F C 0.280 176.041 175.800 -0.065 0.000 1.105 62 F CA -0.263 57.694 58.000 -0.072 0.000 1.124 62 F CB 1.817 40.793 39.000 -0.040 0.000 1.145 62 F HN 0.015 nan 8.300 nan 0.000 0.505 63 S N 1.055 116.795 115.700 0.066 0.000 2.579 63 S HA 0.908 5.448 4.470 0.116 0.000 0.272 63 S C -0.766 173.813 174.600 -0.035 0.000 1.141 63 S CA -0.879 57.338 58.200 0.028 0.000 0.843 63 S CB 1.659 64.864 63.200 0.008 0.000 1.122 63 S HN 0.929 nan 8.310 nan 0.000 0.468 64 G N 0.104 108.908 108.800 0.006 0.000 2.481 64 G HA2 0.793 4.823 3.960 0.116 0.000 0.315 64 G HA3 0.793 4.823 3.960 0.116 0.000 0.315 64 G C -0.598 174.339 174.900 0.062 0.000 1.231 64 G CA -0.314 44.796 45.100 0.016 0.000 0.968 64 G HN 1.739 nan 8.290 nan 0.000 0.482 65 S N -0.264 115.487 115.700 0.086 0.000 2.703 65 S HA 0.666 5.206 4.470 0.116 0.000 0.273 65 S C -1.399 173.265 174.600 0.106 0.000 1.178 65 S CA -0.908 57.340 58.200 0.081 0.000 0.838 65 S CB 0.812 64.036 63.200 0.041 0.000 1.178 65 S HN 0.607 nan 8.310 nan 0.000 0.494 66 L N 0.867 122.137 121.223 0.077 0.000 2.317 66 L HA 0.659 5.069 4.340 0.116 0.000 0.281 66 L C -1.082 175.821 176.870 0.055 0.000 1.024 66 L CA -0.806 54.078 54.840 0.074 0.000 0.810 66 L CB 1.437 43.529 42.059 0.055 0.000 1.240 66 L HN 0.607 nan 8.230 nan 0.000 0.427 67 I N 2.234 122.839 120.570 0.058 0.000 2.439 67 I HA 0.417 4.657 4.170 0.116 0.000 0.283 67 I C 0.944 177.085 176.117 0.040 0.000 1.023 67 I CA -0.262 61.063 61.300 0.041 0.000 1.100 67 I CB 1.483 39.506 38.000 0.039 0.000 1.238 67 I HN 0.853 nan 8.210 nan 0.000 0.445 68 G N 5.307 114.124 108.800 0.030 0.000 2.690 68 G HA2 -0.380 3.650 3.960 0.116 0.000 0.334 68 G HA3 -0.380 3.650 3.960 0.116 0.000 0.334 68 G C 0.747 175.664 174.900 0.029 0.000 1.250 68 G CA 0.953 46.068 45.100 0.026 0.000 0.994 68 G HN 0.585 nan 8.290 nan 0.000 0.549 69 D N 1.638 122.056 120.400 0.030 0.000 2.218 69 D HA 0.046 4.755 4.640 0.116 0.000 0.204 69 D C 1.780 178.104 176.300 0.040 0.000 0.976 69 D CA 1.061 55.079 54.000 0.030 0.000 0.853 69 D CB 0.018 40.835 40.800 0.029 0.000 0.939 69 D HN 0.510 nan 8.370 nan 0.000 0.481 70 R N -0.234 120.299 120.500 0.055 0.000 2.828 70 R HA 0.720 5.130 4.340 0.116 0.000 0.264 70 R C -0.317 176.048 176.300 0.108 0.000 1.022 70 R CA -0.866 55.282 56.100 0.079 0.000 1.021 70 R CB 1.631 31.988 30.300 0.094 0.000 1.163 70 R HN -0.127 nan 8.270 nan 0.000 0.494 71 A N 0.802 123.712 122.820 0.150 0.000 2.302 71 A HA 0.718 5.108 4.320 0.116 0.000 0.285 71 A C -0.678 177.135 177.584 0.382 0.000 1.105 71 A CA -0.353 51.832 52.037 0.248 0.000 0.816 71 A CB 0.947 20.093 19.000 0.244 0.000 1.067 71 A HN 0.734 nan 8.150 nan 0.000 0.489 72 A N 1.012 124.054 122.820 0.370 0.000 2.422 72 A HA 0.629 5.019 4.320 0.116 0.000 0.302 72 A C -1.303 176.219 177.584 -0.104 0.000 1.041 72 A CA -0.423 51.728 52.037 0.190 0.000 0.708 72 A CB 1.200 20.239 19.000 0.066 0.000 1.257 72 A HN 1.455 nan 8.150 nan 0.000 0.414 73 L N 1.885 122.719 121.223 -0.648 0.000 2.287 73 L HA 0.681 5.091 4.340 0.116 0.000 0.287 73 L C -0.218 176.373 176.870 -0.464 0.000 1.022 73 L CA 0.405 54.718 54.840 -0.878 0.000 0.814 73 L CB 1.653 42.711 42.059 -1.668 0.000 1.217 73 L HN 0.653 nan 8.230 nan 0.000 0.420 74 T N 6.415 120.799 114.554 -0.285 0.000 2.795 74 T HA 0.581 5.000 4.350 0.116 0.000 0.282 74 T C -0.068 174.496 174.700 -0.228 0.000 0.980 74 T CA -0.109 61.865 62.100 -0.211 0.000 1.012 74 T CB 0.765 69.552 68.868 -0.136 0.000 0.936 74 T HN 0.405 nan 8.240 nan 0.000 0.457 75 I N 3.015 123.422 120.570 -0.272 0.000 2.355 75 I HA 0.248 4.488 4.170 0.116 0.000 0.288 75 I C 0.178 176.127 176.117 -0.280 0.000 0.999 75 I CA -0.651 60.420 61.300 -0.381 0.000 1.163 75 I CB 1.457 39.186 38.000 -0.453 0.000 1.316 75 I HN 0.506 nan 8.210 nan 0.000 0.454 76 T N 4.729 119.126 114.554 -0.261 0.000 2.891 76 T HA 0.447 4.867 4.350 0.116 0.000 0.315 76 T C 0.622 175.217 174.700 -0.174 0.000 1.054 76 T CA -0.353 61.642 62.100 -0.175 0.000 0.958 76 T CB 0.665 69.456 68.868 -0.128 0.000 1.008 76 T HN 1.031 nan 8.240 nan 0.000 0.521 77 G N 2.703 111.412 108.800 -0.151 0.000 2.742 77 G HA2 0.088 4.117 3.960 0.116 0.000 0.257 77 G HA3 0.088 4.117 3.960 0.116 0.000 0.257 77 G C 0.157 174.966 174.900 -0.152 0.000 1.143 77 G CA -0.616 44.407 45.100 -0.127 0.000 1.064 77 G HN 1.106 nan 8.290 nan 0.000 0.529 78 A N 0.497 123.226 122.820 -0.152 0.000 2.567 78 A HA 0.513 4.902 4.320 0.116 0.000 0.240 78 A C 0.758 178.283 177.584 -0.099 0.000 1.053 78 A CA 0.768 52.717 52.037 -0.147 0.000 0.755 78 A CB 0.326 19.258 19.000 -0.113 0.000 0.978 78 A HN 0.722 nan 8.150 nan 0.000 0.507 79 Q N 0.325 120.075 119.800 -0.084 0.000 2.241 79 Q HA 0.349 4.759 4.340 0.116 0.000 0.262 79 Q C 1.409 177.394 176.000 -0.025 0.000 1.014 79 Q CA 0.049 55.823 55.803 -0.049 0.000 0.885 79 Q CB 1.423 30.139 28.738 -0.037 0.000 1.311 79 Q HN 0.927 nan 8.270 nan 0.000 0.461 80 T N -1.965 112.571 114.554 -0.030 0.000 2.803 80 T HA -0.184 4.236 4.350 0.116 0.000 0.269 80 T C 1.218 175.912 174.700 -0.011 0.000 1.052 80 T CA 1.568 63.648 62.100 -0.034 0.000 1.136 80 T CB -0.105 68.732 68.868 -0.052 0.000 0.864 80 T HN 0.691 nan 8.240 nan 0.000 0.467 81 E N 1.642 121.846 120.200 0.007 0.000 2.478 81 E HA -0.112 4.308 4.350 0.116 0.000 0.198 81 E C 0.720 177.370 176.600 0.084 0.000 1.046 81 E CA 0.728 57.146 56.400 0.030 0.000 0.870 81 E CB -0.386 29.335 29.700 0.035 0.000 0.818 81 E HN 0.498 nan 8.360 nan 0.000 0.527 82 D N 1.660 122.128 120.400 0.114 0.000 2.349 82 D HA 0.003 4.712 4.640 0.116 0.000 0.224 82 D C -0.193 176.252 176.300 0.242 0.000 1.029 82 D CA 0.229 54.373 54.000 0.240 0.000 0.879 82 D CB -0.112 40.795 40.800 0.179 0.000 0.906 82 D HN 0.351 nan 8.370 nan 0.000 0.528 83 E N 0.710 120.977 120.200 0.111 0.000 2.406 83 E HA 0.329 4.749 4.350 0.116 0.000 0.258 83 E C -0.069 176.545 176.600 0.025 0.000 1.043 83 E CA 0.040 56.485 56.400 0.075 0.000 0.929 83 E CB 0.608 30.307 29.700 -0.000 0.000 0.969 83 E HN 0.132 nan 8.360 nan 0.000 0.462 84 A N 3.394 126.222 122.820 0.013 0.000 2.490 84 A HA 0.452 4.842 4.320 0.116 0.000 0.292 84 A C -1.407 176.038 177.584 -0.231 0.000 1.047 84 A CA -0.855 51.061 52.037 -0.202 0.000 0.632 84 A CB 0.768 19.492 19.000 -0.459 0.000 1.323 84 A HN 0.459 nan 8.150 nan 0.000 0.448 85 I N 0.792 121.151 120.570 -0.351 0.000 2.359 85 I HA 0.434 4.674 4.170 0.116 0.000 0.294 85 I C -1.281 174.493 176.117 -0.571 0.000 0.987 85 I CA -0.350 60.736 61.300 -0.356 0.000 1.225 85 I CB 1.086 38.880 38.000 -0.344 0.000 1.366 85 I HN 0.561 nan 8.210 nan 0.000 0.466 86 Y N 5.652 125.842 120.300 -0.183 0.000 2.335 86 Y HA 0.497 5.112 4.550 0.108 0.000 0.338 86 Y C -0.508 175.364 175.900 -0.048 0.000 0.977 86 Y CA -0.566 57.546 58.100 0.020 0.000 1.114 86 Y CB 1.136 39.705 38.460 0.180 0.000 1.182 86 Y HN 0.296 nan 8.280 nan 0.000 0.463 87 F N 2.635 122.842 119.950 0.428 0.000 2.469 87 F HA 0.559 5.152 4.527 0.109 0.000 0.332 87 F C 0.244 176.143 175.800 0.164 0.000 1.103 87 F CA -1.300 56.874 58.000 0.291 0.000 0.979 87 F CB 1.044 40.197 39.000 0.256 0.000 1.137 87 F HN 0.556 nan 8.300 nan 0.000 0.463 88 c N 1.365 119.919 118.600 -0.077 0.000 2.358 88 c HA 0.996 5.636 4.570 0.116 0.000 0.354 88 c C -0.251 173.640 174.090 -0.332 0.000 1.183 88 c CA -0.737 55.144 56.329 -0.745 0.000 2.150 88 c CB 0.583 42.155 42.510 -1.563 0.000 2.361 88 c HN 1.086 nan 8.230 nan 0.000 0.535 89 A N 2.640 125.184 122.820 -0.460 0.000 2.427 89 A HA 0.752 5.142 4.320 0.116 0.000 0.298 89 A C -1.052 176.264 177.584 -0.446 0.000 1.036 89 A CA -0.516 51.197 52.037 -0.540 0.000 0.701 89 A CB 0.695 19.115 19.000 -0.966 0.000 1.250 89 A HN 0.992 nan 8.150 nan 0.000 0.412 90 L N 1.310 122.314 121.223 -0.366 0.000 2.309 90 L HA 0.504 4.913 4.340 0.116 0.000 0.282 90 L C -0.684 176.052 176.870 -0.223 0.000 1.036 90 L CA -0.507 54.216 54.840 -0.195 0.000 0.806 90 L CB 1.287 43.280 42.059 -0.109 0.000 1.220 90 L HN 0.794 nan 8.230 nan 0.000 0.429 91 W N 2.763 124.041 121.300 -0.036 0.000 2.251 91 W HA 0.387 5.065 4.660 0.031 0.000 0.329 91 W C 0.458 176.984 176.519 0.011 0.000 1.234 91 W CA 0.089 57.437 57.345 0.005 0.000 1.228 91 W CB 0.706 30.236 29.460 0.118 0.000 1.135 91 W HN 0.450 nan 8.180 nan 0.000 0.576 92 N N 1.779 120.618 118.700 0.232 0.000 2.554 92 N HA 0.163 4.973 4.740 0.116 0.000 0.271 92 N C 0.002 175.551 175.510 0.066 0.000 1.081 92 N CA 0.557 53.682 53.050 0.126 0.000 0.994 92 N CB 1.630 40.162 38.487 0.076 0.000 1.641 92 N HN 0.600 nan 8.380 nan 0.000 0.511 93 S N 3.726 119.442 115.700 0.028 0.000 4.112 93 S HA -0.321 4.219 4.470 0.116 0.000 0.602 93 S C 0.874 175.383 174.600 -0.152 0.000 1.939 93 S CA 1.826 59.979 58.200 -0.079 0.000 4.230 93 S CB -1.270 61.861 63.200 -0.116 0.000 0.245 93 S HN 0.834 nan 8.310 nan 0.000 0.530 94 N N 1.732 120.143 118.700 -0.482 0.000 2.336 94 N HA 0.159 4.969 4.740 0.116 0.000 0.177 94 N C 0.657 176.127 175.510 -0.067 0.000 1.018 94 N CA 1.395 54.259 53.050 -0.310 0.000 0.878 94 N CB -0.685 37.591 38.487 -0.353 0.000 0.997 94 N HN 0.838 nan 8.380 nan 0.000 0.433 95 H N -0.308 118.846 119.070 0.139 0.000 2.508 95 H HA 0.497 5.122 4.556 0.115 0.000 0.358 95 H C -0.414 174.836 175.328 -0.130 0.000 1.212 95 H CA -0.842 55.221 56.048 0.024 0.000 1.356 95 H CB 1.313 31.061 29.762 -0.024 0.000 1.525 95 H HN -0.036 nan 8.280 nan 0.000 0.578 96 L N 1.327 122.374 121.223 -0.293 0.000 2.346 96 L HA 0.521 4.931 4.340 0.116 0.000 0.276 96 L C -1.418 175.155 176.870 -0.495 0.000 1.006 96 L CA -0.655 53.744 54.840 -0.735 0.000 0.817 96 L CB 1.632 42.843 42.059 -1.413 0.000 1.272 96 L HN 0.500 nan 8.230 nan 0.000 0.421 97 V N 5.084 124.707 119.914 -0.485 0.000 2.483 97 V HA 0.422 4.612 4.120 0.116 0.000 0.297 97 V C -0.432 175.446 176.094 -0.359 0.000 1.027 97 V CA -0.481 61.640 62.300 -0.298 0.000 0.855 97 V CB 1.320 33.053 31.823 -0.150 0.000 0.995 97 V HN 0.521 nan 8.190 nan 0.000 0.424 98 F N 2.401 122.237 119.950 -0.191 0.000 2.389 98 F HA 0.634 5.224 4.527 0.105 0.000 0.337 98 F C 1.307 177.058 175.800 -0.081 0.000 1.112 98 F CA 0.419 58.320 58.000 -0.166 0.000 1.192 98 F CB 1.047 39.913 39.000 -0.224 0.000 1.185 98 F HN 0.596 nan 8.300 nan 0.000 0.552 99 G N 0.595 109.505 108.800 0.182 0.000 2.616 99 G HA2 0.379 4.409 3.960 0.116 0.000 0.268 99 G HA3 0.379 4.409 3.960 0.116 0.000 0.268 99 G C 0.967 176.046 174.900 0.298 0.000 1.213 99 G CA -0.293 44.911 45.100 0.172 0.000 0.926 99 G HN 0.901 nan 8.290 nan 0.000 0.523 100 G N -1.541 107.404 108.800 0.240 0.000 2.650 100 G HA2 0.475 4.505 3.960 0.116 0.000 0.214 100 G HA3 0.475 4.505 3.960 0.116 0.000 0.214 100 G C 0.953 176.069 174.900 0.359 0.000 1.136 100 G CA 0.945 46.203 45.100 0.262 0.000 0.789 100 G HN 1.966 nan 8.290 nan 0.000 0.536 101 G N -1.759 107.208 108.800 0.279 0.000 2.675 101 G HA2 0.159 4.189 3.960 0.116 0.000 0.686 101 G HA3 0.159 4.189 3.960 0.116 0.000 0.686 101 G C -0.622 174.238 174.900 -0.068 0.000 1.215 101 G CA -0.377 44.623 45.100 -0.167 0.000 0.777 101 G HN 0.599 nan 8.290 nan 0.000 0.638 102 T N 2.546 117.051 114.554 -0.081 0.000 2.847 102 T HA 0.478 4.898 4.350 0.116 0.000 0.291 102 T C 0.241 174.977 174.700 0.060 0.000 0.998 102 T CA -0.725 61.407 62.100 0.054 0.000 0.967 102 T CB 1.236 70.198 68.868 0.157 0.000 0.954 102 T HN 0.632 nan 8.240 nan 0.000 0.441 103 K N 2.489 122.920 120.400 0.051 0.000 2.383 103 K HA 0.299 4.689 4.320 0.116 0.000 0.286 103 K C -0.499 176.181 176.600 0.134 0.000 1.051 103 K CA -0.659 55.673 56.287 0.075 0.000 0.974 103 K CB 0.645 33.187 32.500 0.070 0.000 0.968 103 K HN 0.272 nan 8.250 nan 0.000 0.475 104 L N 3.552 124.889 121.223 0.191 0.000 2.262 104 L HA 0.177 4.586 4.340 0.116 0.000 0.288 104 L C -0.334 176.628 176.870 0.153 0.000 1.035 104 L CA 0.069 55.022 54.840 0.188 0.000 0.820 104 L CB 0.987 43.214 42.059 0.280 0.000 1.204 104 L HN 0.566 nan 8.230 nan 0.000 0.424 105 E N 5.322 125.607 120.200 0.141 0.000 2.174 105 E HA 0.293 4.713 4.350 0.116 0.000 0.282 105 E C -1.001 175.671 176.600 0.120 0.000 0.992 105 E CA -0.816 55.683 56.400 0.165 0.000 0.803 105 E CB 1.020 30.864 29.700 0.241 0.000 1.090 105 E HN 0.492 nan 8.360 nan 0.000 0.396 106 I N 4.526 125.138 120.570 0.069 0.000 2.342 106 I HA 0.171 4.411 4.170 0.116 0.000 0.291 106 I C 0.603 176.687 176.117 -0.055 0.000 1.010 106 I CA -0.267 61.034 61.300 0.002 0.000 1.308 106 I CB 0.984 38.960 38.000 -0.040 0.000 1.400 106 I HN 0.526 nan 8.210 nan 0.000 0.488 107 K N 6.647 127.018 120.400 -0.048 0.000 2.237 107 K HA 0.415 4.805 4.320 0.116 0.000 0.270 107 K C -0.214 176.207 176.600 -0.298 0.000 1.015 107 K CA -0.297 55.920 56.287 -0.116 0.000 0.949 107 K CB 0.949 33.461 32.500 0.020 0.000 0.976 107 K HN 0.720 nan 8.250 nan 0.000 0.472 108 R N -0.428 119.739 120.500 -0.555 0.000 2.766 108 R HA 0.272 4.682 4.340 0.116 0.000 0.270 108 R C -1.102 175.057 176.300 -0.234 0.000 1.035 108 R CA -0.937 54.930 56.100 -0.388 0.000 0.911 108 R CB 0.029 30.073 30.300 -0.426 0.000 1.243 108 R HN 0.567 nan 8.270 nan 0.000 0.460 109 T N -0.939 113.565 114.554 -0.084 0.000 2.900 109 T HA 0.309 4.729 4.350 0.116 0.000 0.307 109 T C 0.870 175.656 174.700 0.142 0.000 1.065 109 T CA -0.394 61.728 62.100 0.037 0.000 1.105 109 T CB 0.655 69.539 68.868 0.027 0.000 0.979 109 T HN 0.943 nan 8.240 nan 0.000 0.544 110 V N -0.035 120.006 119.914 0.212 0.000 2.673 110 V HA 0.566 4.756 4.120 0.116 0.000 0.303 110 V C 0.221 176.467 176.094 0.254 0.000 1.046 110 V CA -0.508 61.974 62.300 0.304 0.000 1.126 110 V CB -0.741 31.213 31.823 0.219 0.000 0.934 110 V HN 1.337 nan 8.190 nan 0.000 0.487 111 A N 4.764 127.782 122.820 0.330 0.000 2.343 111 A HA 0.901 5.290 4.320 0.116 0.000 0.308 111 A C 0.202 177.920 177.584 0.223 0.000 1.092 111 A CA -0.286 51.888 52.037 0.229 0.000 0.751 111 A CB 1.176 20.289 19.000 0.188 0.000 1.203 111 A HN 2.214 nan 8.150 nan 0.000 0.452 112 A N 4.125 127.030 122.820 0.140 0.000 2.407 112 A HA 0.672 5.062 4.320 0.116 0.000 0.248 112 A C -2.215 175.369 177.584 0.000 0.000 1.082 112 A CA -1.184 50.882 52.037 0.048 0.000 0.785 112 A CB -0.334 18.697 19.000 0.052 0.000 1.020 112 A HN 0.612 nan 8.150 nan 0.000 0.489 113 P HA 0.186 nan 4.420 nan 0.000 0.275 113 P C -0.410 176.876 177.300 -0.024 0.000 1.228 113 P CA -0.153 62.952 63.100 0.008 0.000 0.786 113 P CB 0.883 32.503 31.700 -0.133 0.000 0.927 114 S N 0.844 116.561 115.700 0.028 0.000 2.548 114 S HA 0.317 4.856 4.470 0.116 0.000 0.277 114 S C 0.197 174.700 174.600 -0.162 0.000 1.315 114 S CA -0.444 57.702 58.200 -0.090 0.000 1.050 114 S CB 0.347 63.580 63.200 0.055 0.000 0.918 114 S HN 0.226 nan 8.310 nan 0.000 0.497 115 V N 3.929 123.576 119.914 -0.445 0.000 2.604 115 V HA 0.640 4.830 4.120 0.116 0.000 0.305 115 V C -1.014 174.654 176.094 -0.710 0.000 1.043 115 V CA -0.647 61.436 62.300 -0.362 0.000 0.888 115 V CB 1.153 32.830 31.823 -0.244 0.000 0.995 115 V HN 0.783 nan 8.190 nan 0.000 0.429 116 F N 3.699 123.598 119.950 -0.085 0.000 2.588 116 F HA 0.679 5.276 4.527 0.116 0.000 0.310 116 F C -0.336 175.313 175.800 -0.252 0.000 1.082 116 F CA -0.594 57.275 58.000 -0.217 0.000 0.929 116 F CB 2.055 40.880 39.000 -0.292 0.000 1.254 116 F HN 0.324 nan 8.300 nan 0.000 0.455 117 I N 2.439 122.916 120.570 -0.155 0.000 2.509 117 I HA 0.570 4.809 4.170 0.116 0.000 0.293 117 I C -1.726 174.238 176.117 -0.256 0.000 1.020 117 I CA -0.662 60.626 61.300 -0.021 0.000 1.088 117 I CB 1.288 39.409 38.000 0.203 0.000 1.267 117 I HN 0.443 nan 8.210 nan 0.000 0.430 118 F N 8.128 128.188 119.950 0.184 0.000 2.449 118 F HA 0.542 5.138 4.527 0.116 0.000 0.342 118 F C -2.131 173.599 175.800 -0.117 0.000 1.127 118 F CA -2.216 55.789 58.000 0.008 0.000 0.975 118 F CB 1.250 40.261 39.000 0.018 0.000 1.146 118 F HN 0.255 nan 8.300 nan 0.000 0.444 119 P HA 0.184 nan 4.420 nan 0.000 0.274 119 P C -2.615 174.554 177.300 -0.218 0.000 1.237 119 P CA -1.488 61.278 63.100 -0.556 0.000 0.793 119 P CB 0.074 31.140 31.700 -1.057 0.000 0.977 120 P HA 0.009 nan 4.420 nan 0.000 0.269 120 P C 0.109 177.306 177.300 -0.172 0.000 1.209 120 P CA 0.182 63.136 63.100 -0.242 0.000 0.776 120 P CB 0.169 31.604 31.700 -0.441 0.000 0.876 121 S N 0.821 116.445 115.700 -0.127 0.000 2.585 121 S HA 0.079 4.619 4.470 0.116 0.000 0.273 121 S C 0.885 175.439 174.600 -0.075 0.000 1.339 121 S CA -0.434 57.714 58.200 -0.087 0.000 1.028 121 S CB 0.386 63.541 63.200 -0.075 0.000 0.906 121 S HN 0.349 nan 8.310 nan 0.000 0.528 122 D N 1.308 121.682 120.400 -0.044 0.000 2.221 122 D HA -0.106 4.604 4.640 0.116 0.000 0.204 122 D C 1.719 178.001 176.300 -0.030 0.000 0.982 122 D CA 1.396 55.381 54.000 -0.024 0.000 0.857 122 D CB -0.147 40.648 40.800 -0.008 0.000 0.934 122 D HN 0.791 nan 8.370 nan 0.000 0.475 123 E N 0.363 120.540 120.200 -0.038 0.000 2.072 123 E HA -0.187 4.233 4.350 0.116 0.000 0.191 123 E C 2.056 178.630 176.600 -0.044 0.000 0.985 123 E CA 0.570 56.948 56.400 -0.036 0.000 0.801 123 E CB -0.060 29.617 29.700 -0.038 0.000 0.750 123 E HN 0.325 nan 8.360 nan 0.000 0.452 124 Q N 0.815 120.578 119.800 -0.062 0.000 2.079 124 Q HA -0.149 4.261 4.340 0.116 0.000 0.200 124 Q C 2.251 178.210 176.000 -0.069 0.000 0.974 124 Q CA 0.890 56.649 55.803 -0.072 0.000 0.840 124 Q CB 0.022 28.700 28.738 -0.101 0.000 0.898 124 Q HN 0.270 nan 8.270 nan 0.000 0.430 125 L N 0.585 121.764 121.223 -0.072 0.000 2.127 125 L HA -0.213 4.197 4.340 0.116 0.000 0.211 125 L C 2.432 179.292 176.870 -0.018 0.000 1.089 125 L CA 1.257 56.068 54.840 -0.048 0.000 0.757 125 L CB -0.328 41.715 42.059 -0.025 0.000 0.899 125 L HN 0.149 nan 8.230 nan 0.000 0.434 126 K N -0.128 120.262 120.400 -0.017 0.000 2.160 126 K HA -0.183 4.207 4.320 0.116 0.000 0.206 126 K C 2.234 178.827 176.600 -0.011 0.000 1.047 126 K CA 1.775 58.056 56.287 -0.010 0.000 0.930 126 K CB -0.191 32.303 32.500 -0.012 0.000 0.720 126 K HN 0.423 nan 8.250 nan 0.000 0.450 127 S N -1.236 114.452 115.700 -0.020 0.000 2.527 127 S HA 0.074 4.613 4.470 0.116 0.000 0.222 127 S C 1.385 175.975 174.600 -0.015 0.000 0.985 127 S CA 0.660 58.848 58.200 -0.019 0.000 0.921 127 S CB 0.512 63.696 63.200 -0.026 0.000 0.772 127 S HN 0.451 nan 8.310 nan 0.000 0.529 128 G N 0.508 109.300 108.800 -0.014 0.000 2.201 128 G HA2 -0.168 3.862 3.960 0.116 0.000 0.212 128 G HA3 -0.168 3.862 3.960 0.116 0.000 0.212 128 G C 0.220 175.114 174.900 -0.010 0.000 0.994 128 G CA 0.193 45.291 45.100 -0.005 0.000 0.644 128 G HN 1.272 nan 8.290 nan 0.000 0.508 129 T N -2.147 112.388 114.554 -0.032 0.000 2.907 129 T HA 0.921 5.340 4.350 0.116 0.000 0.290 129 T C -0.423 174.215 174.700 -0.105 0.000 1.066 129 T CA 0.146 62.217 62.100 -0.049 0.000 1.012 129 T CB 2.435 71.275 68.868 -0.046 0.000 1.184 129 T HN 1.866 nan 8.240 nan 0.000 0.522 130 A N 1.079 123.812 122.820 -0.144 0.000 2.414 130 A HA 0.695 5.085 4.320 0.116 0.000 0.286 130 A C -0.411 177.026 177.584 -0.244 0.000 1.073 130 A CA -0.769 51.093 52.037 -0.291 0.000 0.727 130 A CB 1.343 20.027 19.000 -0.527 0.000 1.215 130 A HN 0.752 nan 8.150 nan 0.000 0.430 131 S N 0.996 116.562 115.700 -0.222 0.000 2.437 131 S HA 0.591 5.131 4.470 0.116 0.000 0.305 131 S C -0.269 174.242 174.600 -0.148 0.000 1.109 131 S CA -0.485 57.617 58.200 -0.163 0.000 1.099 131 S CB 1.427 64.563 63.200 -0.106 0.000 1.004 131 S HN 0.650 nan 8.310 nan 0.000 0.475 132 V N 3.982 123.815 119.914 -0.135 0.000 2.398 132 V HA 0.477 4.667 4.120 0.116 0.000 0.286 132 V C -0.224 175.965 176.094 0.159 0.000 1.026 132 V CA -0.665 61.648 62.300 0.021 0.000 0.868 132 V CB 1.463 33.305 31.823 0.031 0.000 0.982 132 V HN 0.651 nan 8.190 nan 0.000 0.443 133 V N 3.889 124.025 119.914 0.369 0.000 2.513 133 V HA 0.435 4.625 4.120 0.116 0.000 0.299 133 V C -0.129 176.357 176.094 0.653 0.000 1.035 133 V CA -0.479 62.106 62.300 0.475 0.000 0.889 133 V CB 1.821 33.828 31.823 0.307 0.000 0.988 133 V HN 1.018 nan 8.190 nan 0.000 0.440 134 c N 6.720 125.677 118.600 0.595 0.000 2.379 134 c HA 0.813 5.453 4.570 0.116 0.000 0.323 134 c C -0.617 173.648 174.090 0.292 0.000 1.262 134 c CA -0.602 55.919 56.329 0.321 0.000 1.581 134 c CB 0.501 42.973 42.510 -0.063 0.000 2.221 134 c HN 0.845 nan 8.230 nan 0.000 0.497 135 L N 6.601 128.010 121.223 0.310 0.000 2.341 135 L HA 0.792 5.202 4.340 0.116 0.000 0.278 135 L C -1.355 175.680 176.870 0.274 0.000 1.005 135 L CA -0.176 54.864 54.840 0.332 0.000 0.818 135 L CB 1.445 43.775 42.059 0.450 0.000 1.259 135 L HN 0.585 nan 8.230 nan 0.000 0.418 136 L N 5.089 126.459 121.223 0.245 0.000 2.294 136 L HA 0.532 4.941 4.340 0.116 0.000 0.283 136 L C -0.518 176.593 176.870 0.403 0.000 1.015 136 L CA -0.106 54.875 54.840 0.235 0.000 0.831 136 L CB 1.087 43.205 42.059 0.099 0.000 1.217 136 L HN 0.648 nan 8.230 nan 0.000 0.420 137 N N 2.623 121.537 118.700 0.358 0.000 2.392 137 N HA 0.383 5.193 4.740 0.116 0.000 0.283 137 N C -0.624 175.027 175.510 0.236 0.000 1.003 137 N CA -0.444 52.781 53.050 0.291 0.000 0.892 137 N CB 0.770 39.438 38.487 0.302 0.000 1.193 137 N HN 0.532 nan 8.380 nan 0.000 0.487 138 N N 1.494 120.250 118.700 0.093 0.000 2.681 138 N HA -0.222 4.588 4.740 0.116 0.000 0.259 138 N C -1.359 174.193 175.510 0.071 0.000 1.066 138 N CA 0.449 53.506 53.050 0.013 0.000 0.717 138 N CB -1.392 37.122 38.487 0.046 0.000 0.885 138 N HN 0.412 nan 8.380 nan 0.000 0.547 139 F N -1.083 118.903 119.950 0.061 0.000 2.523 139 F HA 0.840 5.437 4.527 0.117 0.000 0.329 139 F C -0.379 175.573 175.800 0.253 0.000 1.061 139 F CA -1.356 56.649 58.000 0.007 0.000 0.967 139 F CB 1.089 39.896 39.000 -0.323 0.000 1.218 139 F HN 0.037 nan 8.300 nan 0.000 0.480 140 Y N 2.539 123.071 120.300 0.386 0.000 2.482 140 Y HA 0.529 5.149 4.550 0.116 0.000 0.334 140 Y C -2.917 173.286 175.900 0.505 0.000 1.091 140 Y CA -2.289 56.070 58.100 0.432 0.000 1.027 140 Y CB 2.500 41.098 38.460 0.230 0.000 1.306 140 Y HN 0.530 nan 8.280 nan 0.000 0.446 141 P HA 0.237 nan 4.420 nan 0.000 0.297 141 P C 0.007 177.317 177.300 0.017 0.000 1.303 141 P CA -0.033 62.615 63.100 -0.752 0.000 0.753 141 P CB 1.248 32.567 31.700 -0.635 0.000 1.281 142 R N -0.668 119.695 120.500 -0.228 0.000 2.119 142 R HA -0.011 4.399 4.340 0.116 0.000 0.222 142 R C 0.513 176.868 176.300 0.092 0.000 1.088 142 R CA 0.668 56.662 56.100 -0.176 0.000 0.984 142 R CB -0.109 29.741 30.300 -0.749 0.000 0.884 142 R HN 0.532 nan 8.270 nan 0.000 0.447 143 E N 0.355 120.532 120.200 -0.038 0.000 2.415 143 E HA 0.190 4.610 4.350 0.116 0.000 0.263 143 E C -0.983 175.601 176.600 -0.027 0.000 0.995 143 E CA 0.205 56.572 56.400 -0.055 0.000 0.915 143 E CB 1.124 30.760 29.700 -0.107 0.000 0.951 143 E HN 0.291 nan 8.360 nan 0.000 0.449 144 A N 3.822 126.607 122.820 -0.058 0.000 2.532 144 A HA 0.340 4.730 4.320 0.116 0.000 0.296 144 A C -1.001 176.517 177.584 -0.110 0.000 1.058 144 A CA -0.790 51.173 52.037 -0.122 0.000 0.729 144 A CB 1.333 20.117 19.000 -0.360 0.000 1.285 144 A HN 0.467 nan 8.150 nan 0.000 0.396 145 K N 1.431 121.766 120.400 -0.108 0.000 2.185 145 K HA 0.667 5.056 4.320 0.116 0.000 0.269 145 K C -1.176 175.352 176.600 -0.120 0.000 0.987 145 K CA -0.462 55.771 56.287 -0.090 0.000 0.865 145 K CB 1.793 34.248 32.500 -0.074 0.000 1.090 145 K HN 0.479 nan 8.250 nan 0.000 0.450 146 V N 4.096 123.945 119.914 -0.109 0.000 2.448 146 V HA 0.297 4.486 4.120 0.116 0.000 0.295 146 V C -0.712 175.292 176.094 -0.150 0.000 1.025 146 V CA -0.808 61.387 62.300 -0.176 0.000 0.859 146 V CB 1.677 33.390 31.823 -0.184 0.000 0.988 146 V HN 0.761 nan 8.190 nan 0.000 0.431 147 Q N 3.168 122.847 119.800 -0.203 0.000 2.340 147 Q HA 0.439 4.848 4.340 0.116 0.000 0.268 147 Q C -1.591 174.311 176.000 -0.163 0.000 1.031 147 Q CA -0.436 55.304 55.803 -0.105 0.000 0.804 147 Q CB 2.711 31.413 28.738 -0.059 0.000 1.286 147 Q HN 0.719 nan 8.270 nan 0.000 0.448 148 W N 2.340 123.643 121.300 0.005 0.000 2.417 148 W HA 0.428 5.157 4.660 0.116 0.000 0.317 148 W C 0.010 176.517 176.519 -0.020 0.000 1.121 148 W CA -0.379 56.974 57.345 0.013 0.000 1.208 148 W CB 1.188 30.672 29.460 0.040 0.000 1.253 148 W HN 0.207 nan 8.180 nan 0.000 0.533 149 K N 2.244 122.787 120.400 0.239 0.000 2.427 149 K HA 0.640 5.030 4.320 0.116 0.000 0.252 149 K C -1.505 175.082 176.600 -0.022 0.000 0.931 149 K CA -1.099 55.227 56.287 0.065 0.000 0.793 149 K CB 2.649 35.145 32.500 -0.008 0.000 1.211 149 K HN 0.128 nan 8.250 nan 0.000 0.426 150 V N 2.569 122.383 119.914 -0.166 0.000 2.444 150 V HA 0.112 4.302 4.120 0.116 0.000 0.294 150 V C -0.477 175.370 176.094 -0.411 0.000 1.022 150 V CA -0.684 61.363 62.300 -0.422 0.000 0.850 150 V CB 1.382 32.908 31.823 -0.496 0.000 0.992 150 V HN 0.854 nan 8.190 nan 0.000 0.426 151 D N 4.045 124.213 120.400 -0.388 0.000 2.701 151 D HA -0.249 4.460 4.640 0.116 0.000 0.235 151 D C 0.986 177.192 176.300 -0.156 0.000 1.155 151 D CA 1.490 55.354 54.000 -0.227 0.000 0.649 151 D CB -1.002 39.706 40.800 -0.152 0.000 1.050 151 D HN 0.984 nan 8.370 nan 0.000 0.425 152 N N -2.912 115.702 118.700 -0.143 0.000 2.965 152 N HA -0.252 4.558 4.740 0.116 0.000 0.232 152 N C 0.038 175.499 175.510 -0.081 0.000 0.913 152 N CA 0.802 53.796 53.050 -0.094 0.000 0.981 152 N CB -0.655 37.789 38.487 -0.071 0.000 1.077 152 N HN 0.436 nan 8.380 nan 0.000 0.589 153 A N 1.110 123.867 122.820 -0.106 0.000 2.301 153 A HA 0.552 4.942 4.320 0.116 0.000 0.298 153 A C 0.323 177.873 177.584 -0.056 0.000 1.185 153 A CA -0.320 51.667 52.037 -0.083 0.000 0.830 153 A CB 0.790 19.725 19.000 -0.108 0.000 1.112 153 A HN 0.284 nan 8.150 nan 0.000 0.508 154 L N 2.663 123.870 121.223 -0.027 0.000 2.462 154 L HA 0.083 4.493 4.340 0.116 0.000 0.272 154 L C 0.067 176.948 176.870 0.019 0.000 1.166 154 L CA -0.227 54.616 54.840 0.005 0.000 0.880 154 L CB 0.583 42.644 42.059 0.004 0.000 1.142 154 L HN 0.696 nan 8.230 nan 0.000 0.473 155 Q N 2.845 122.685 119.800 0.065 0.000 2.260 155 Q HA 0.371 4.781 4.340 0.116 0.000 0.242 155 Q C -0.738 175.305 176.000 0.073 0.000 0.932 155 Q CA -0.133 55.709 55.803 0.066 0.000 0.891 155 Q CB 1.893 30.694 28.738 0.105 0.000 1.222 155 Q HN 0.552 nan 8.270 nan 0.000 0.453 156 S N -0.790 114.937 115.700 0.045 0.000 2.575 156 S HA 0.524 5.064 4.470 0.116 0.000 0.278 156 S C 0.133 174.751 174.600 0.031 0.000 1.139 156 S CA 0.229 58.454 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 3.655 112.478 108.800 0.037 0.000 2.258 157 G HA2 -0.258 3.772 3.960 0.116 0.000 0.274 157 G HA3 -0.258 3.772 3.960 0.116 0.000 0.274 157 G C 0.028 174.936 174.900 0.013 0.000 1.021 157 G CA 0.739 45.855 45.100 0.027 0.000 0.798 157 G HN 1.044 nan 8.290 nan 0.000 0.507 158 N N -0.805 117.895 118.700 0.000 0.000 2.451 158 N HA 0.346 5.156 4.740 0.116 0.000 0.271 158 N C 0.006 175.472 175.510 -0.074 0.000 1.410 158 N CA 0.405 53.436 53.050 -0.032 0.000 0.884 158 N CB 0.238 38.700 38.487 -0.040 0.000 1.332 158 N HN 0.865 nan 8.380 nan 0.000 0.498 159 S N -1.082 114.602 115.700 -0.027 0.000 2.569 159 S HA 0.657 5.197 4.470 0.116 0.000 0.280 159 S C -0.914 173.724 174.600 0.063 0.000 1.111 159 S CA -0.609 57.581 58.200 -0.016 0.000 0.887 159 S CB 2.604 65.832 63.200 0.046 0.000 1.095 159 S HN 0.153 nan 8.310 nan 0.000 0.476 160 Q N 0.254 120.104 119.800 0.084 0.000 2.484 160 Q HA 0.644 5.054 4.340 0.116 0.000 0.285 160 Q C -1.458 174.624 176.000 0.135 0.000 1.097 160 Q CA -0.770 55.089 55.803 0.093 0.000 0.802 160 Q CB 2.576 31.349 28.738 0.057 0.000 1.444 160 Q HN 0.834 nan 8.270 nan 0.000 0.429 161 E N 0.107 120.377 120.200 0.116 0.000 2.390 161 E HA 0.603 5.022 4.350 0.116 0.000 0.277 161 E C -1.908 174.754 176.600 0.104 0.000 0.939 161 E CA -0.355 56.122 56.400 0.129 0.000 0.769 161 E CB 2.327 32.100 29.700 0.123 0.000 1.251 161 E HN 0.365 nan 8.360 nan 0.000 0.450 162 S N 1.932 117.699 115.700 0.112 0.000 2.543 162 S HA 0.479 5.019 4.470 0.116 0.000 0.273 162 S C -2.011 172.659 174.600 0.116 0.000 1.152 162 S CA -0.606 57.653 58.200 0.099 0.000 0.910 162 S CB 1.690 64.942 63.200 0.085 0.000 1.105 162 S HN 0.330 nan 8.310 nan 0.000 0.465 163 V N 4.607 124.587 119.914 0.109 0.000 2.735 163 V HA 0.841 5.031 4.120 0.116 0.000 0.310 163 V C 0.259 176.422 176.094 0.115 0.000 1.061 163 V CA -0.013 62.365 62.300 0.131 0.000 0.913 163 V CB 1.938 33.842 31.823 0.134 0.000 1.005 163 V HN 1.130 nan 8.190 nan 0.000 0.428 164 T N 3.154 117.779 114.554 0.117 0.000 2.788 164 T HA 0.464 4.884 4.350 0.116 0.000 0.287 164 T C 0.123 174.901 174.700 0.130 0.000 1.007 164 T CA -0.537 61.612 62.100 0.082 0.000 1.005 164 T CB 0.708 69.594 68.868 0.030 0.000 1.012 164 T HN 0.783 nan 8.240 nan 0.000 0.530 165 E N 0.489 120.725 120.200 0.061 0.000 2.371 165 E HA 0.073 4.492 4.350 0.116 0.000 0.257 165 E C 0.125 176.679 176.600 -0.077 0.000 1.134 165 E CA -0.478 55.958 56.400 0.060 0.000 0.919 165 E CB 0.581 30.284 29.700 0.005 0.000 1.025 165 E HN 0.653 nan 8.360 nan 0.000 0.438 166 Q N 1.777 121.463 119.800 -0.191 0.000 2.286 166 Q HA -0.097 4.313 4.340 0.116 0.000 0.290 166 Q C -0.253 175.569 176.000 -0.298 0.000 1.049 166 Q CA 0.133 55.606 55.803 -0.550 0.000 0.923 166 Q CB 0.531 28.976 28.738 -0.488 0.000 1.183 166 Q HN 0.364 nan 8.270 nan 0.000 0.383 167 D N 1.810 122.027 120.400 -0.305 0.000 2.425 167 D HA -0.057 4.653 4.640 0.116 0.000 0.247 167 D C 0.647 176.857 176.300 -0.150 0.000 1.147 167 D CA 0.314 54.203 54.000 -0.183 0.000 0.879 167 D CB 1.026 41.728 40.800 -0.163 0.000 1.179 167 D HN 0.701 nan 8.370 nan 0.000 0.456 168 S N 3.203 118.839 115.700 -0.106 0.000 2.555 168 S HA -0.056 4.484 4.470 0.116 0.000 0.230 168 S C 1.278 175.835 174.600 -0.071 0.000 0.978 168 S CA 0.594 58.746 58.200 -0.080 0.000 0.934 168 S CB 0.304 63.468 63.200 -0.059 0.000 0.766 168 S HN 0.471 nan 8.310 nan 0.000 0.533 169 K N 0.990 121.344 120.400 -0.077 0.000 2.266 169 K HA 0.097 4.487 4.320 0.116 0.000 0.209 169 K C 1.234 177.790 176.600 -0.074 0.000 1.065 169 K CA 0.940 57.189 56.287 -0.064 0.000 0.946 169 K CB 0.027 32.495 32.500 -0.052 0.000 1.069 169 K HN 0.449 nan 8.250 nan 0.000 0.472 170 D N -0.558 119.792 120.400 -0.084 0.000 2.349 170 D HA 0.049 4.758 4.640 0.116 0.000 0.214 170 D C -0.134 176.091 176.300 -0.126 0.000 1.063 170 D CA 0.168 54.116 54.000 -0.087 0.000 0.847 170 D CB 0.501 41.263 40.800 -0.064 0.000 0.933 170 D HN -0.046 nan 8.370 nan 0.000 0.513 171 S N -1.027 114.578 115.700 -0.159 0.000 3.490 171 S HA -0.175 4.365 4.470 0.116 0.000 0.301 171 S C 0.487 174.937 174.600 -0.251 0.000 1.233 171 S CA 1.010 59.079 58.200 -0.218 0.000 0.914 171 S CB -2.614 60.443 63.200 -0.238 0.000 1.047 171 S HN 0.838 nan 8.310 nan 0.000 0.602 172 T N -1.160 113.253 114.554 -0.236 0.000 2.936 172 T HA 0.755 5.175 4.350 0.116 0.000 0.282 172 T C -0.287 174.130 174.700 -0.472 0.000 1.003 172 T CA -0.643 61.327 62.100 -0.216 0.000 1.005 172 T CB 1.056 69.856 68.868 -0.113 0.000 1.097 172 T HN 0.168 nan 8.240 nan 0.000 0.532 173 Y N -0.511 119.556 120.300 -0.388 0.000 2.528 173 Y HA 0.661 5.280 4.550 0.116 0.000 0.335 173 Y C 0.634 176.057 175.900 -0.796 0.000 1.093 173 Y CA -0.824 56.939 58.100 -0.562 0.000 1.134 173 Y CB 2.410 40.465 38.460 -0.674 0.000 1.253 173 Y HN 0.735 nan 8.280 nan 0.000 0.478 174 S N 1.731 117.292 115.700 -0.231 0.000 2.570 174 S HA 0.722 5.261 4.470 0.116 0.000 0.286 174 S C -1.732 172.983 174.600 0.192 0.000 1.099 174 S CA -0.781 57.412 58.200 -0.013 0.000 0.913 174 S CB 1.821 65.048 63.200 0.045 0.000 1.085 174 S HN 0.567 nan 8.310 nan 0.000 0.480 175 L N 1.624 123.063 121.223 0.360 0.000 2.431 175 L HA 0.792 5.202 4.340 0.116 0.000 0.266 175 L C -0.959 176.051 176.870 0.232 0.000 0.978 175 L CA -0.132 54.892 54.840 0.306 0.000 0.822 175 L CB 2.087 44.371 42.059 0.374 0.000 1.310 175 L HN 0.667 nan 8.230 nan 0.000 0.409 176 S N 2.464 118.277 115.700 0.189 0.000 2.502 176 S HA 0.715 5.255 4.470 0.116 0.000 0.304 176 S C -1.170 173.550 174.600 0.200 0.000 1.097 176 S CA -0.369 57.944 58.200 0.189 0.000 1.045 176 S CB 1.687 64.976 63.200 0.148 0.000 1.019 176 S HN 0.684 nan 8.310 nan 0.000 0.481 177 S N 2.939 118.798 115.700 0.265 0.000 2.521 177 S HA 0.726 5.266 4.470 0.116 0.000 0.295 177 S C -1.057 173.825 174.600 0.470 0.000 1.098 177 S CA -0.385 58.029 58.200 0.357 0.000 0.999 177 S CB 1.504 64.949 63.200 0.409 0.000 1.034 177 S HN 0.734 nan 8.310 nan 0.000 0.483 178 T N 4.554 119.288 114.554 0.300 0.000 2.792 178 T HA 0.487 4.906 4.350 0.116 0.000 0.280 178 T C -0.983 173.636 174.700 -0.136 0.000 0.990 178 T CA -0.387 61.782 62.100 0.114 0.000 0.960 178 T CB 1.104 69.999 68.868 0.044 0.000 0.939 178 T HN 0.538 nan 8.240 nan 0.000 0.439 179 L N 3.894 124.804 121.223 -0.522 0.000 2.272 179 L HA 0.584 4.994 4.340 0.116 0.000 0.289 179 L C -0.269 176.386 176.870 -0.358 0.000 1.032 179 L CA 0.152 54.555 54.840 -0.729 0.000 0.810 179 L CB 1.128 42.296 42.059 -1.484 0.000 1.205 179 L HN 0.585 nan 8.230 nan 0.000 0.422 180 T N 6.842 121.265 114.554 -0.219 0.000 2.779 180 T HA 0.706 5.126 4.350 0.116 0.000 0.280 180 T C -0.455 174.198 174.700 -0.080 0.000 0.987 180 T CA -0.369 61.654 62.100 -0.129 0.000 0.966 180 T CB 0.747 69.565 68.868 -0.085 0.000 0.933 180 T HN 0.550 nan 8.240 nan 0.000 0.442 181 L N 0.472 121.669 121.223 -0.042 0.000 2.341 181 L HA 0.833 5.242 4.340 0.116 0.000 0.254 181 L C 0.322 177.210 176.870 0.029 0.000 1.040 181 L CA -1.454 53.401 54.840 0.026 0.000 0.837 181 L CB 1.510 43.636 42.059 0.112 0.000 1.425 181 L HN 0.565 nan 8.230 nan 0.000 0.414 182 S N -0.924 114.810 115.700 0.056 0.000 2.593 182 S HA 0.185 4.725 4.470 0.116 0.000 0.269 182 S C 0.775 175.431 174.600 0.093 0.000 1.334 182 S CA -0.353 57.877 58.200 0.051 0.000 1.015 182 S CB 1.359 64.589 63.200 0.049 0.000 0.912 182 S HN 0.854 nan 8.310 nan 0.000 0.541 183 K N 1.182 121.624 120.400 0.069 0.000 2.032 183 K HA -0.184 4.205 4.320 0.116 0.000 0.209 183 K C 2.266 178.957 176.600 0.150 0.000 1.048 183 K CA 1.484 57.839 56.287 0.114 0.000 0.927 183 K CB -0.938 31.601 32.500 0.065 0.000 0.712 183 K HN 0.802 nan 8.250 nan 0.000 0.441 184 A N 1.561 124.436 122.820 0.093 0.000 1.908 184 A HA -0.217 4.173 4.320 0.116 0.000 0.218 184 A C 1.718 179.348 177.584 0.078 0.000 1.181 184 A CA 2.202 54.280 52.037 0.069 0.000 0.627 184 A CB -0.627 18.398 19.000 0.042 0.000 0.818 184 A HN 0.411 nan 8.150 nan 0.000 0.445 185 D N -2.111 118.356 120.400 0.113 0.000 2.144 185 D HA -0.106 4.604 4.640 0.116 0.000 0.200 185 D C 1.630 178.076 176.300 0.244 0.000 0.978 185 D CA 1.200 55.287 54.000 0.144 0.000 0.833 185 D CB -0.405 40.497 40.800 0.170 0.000 0.961 185 D HN 0.590 nan 8.370 nan 0.000 0.470 186 Y N 1.904 122.297 120.300 0.154 0.000 2.274 186 Y HA -0.144 4.476 4.550 0.117 0.000 0.290 186 Y C 1.740 177.760 175.900 0.201 0.000 1.145 186 Y CA 1.331 59.561 58.100 0.216 0.000 1.203 186 Y CB 0.154 38.657 38.460 0.072 0.000 0.984 186 Y HN -0.071 nan 8.280 nan 0.000 0.533 187 E N -0.041 120.183 120.200 0.040 0.000 2.427 187 E HA -0.097 4.323 4.350 0.116 0.000 0.196 187 E C 1.504 178.036 176.600 -0.115 0.000 1.028 187 E CA 0.562 56.924 56.400 -0.062 0.000 0.864 187 E CB -0.004 29.704 29.700 0.013 0.000 0.813 187 E HN 0.559 nan 8.360 nan 0.000 0.514 188 K N 0.046 120.336 120.400 -0.184 0.000 2.426 188 K HA 0.045 4.435 4.320 0.116 0.000 0.193 188 K C 0.346 176.613 176.600 -0.555 0.000 1.028 188 K CA 0.425 56.484 56.287 -0.380 0.000 1.047 188 K CB 0.367 32.558 32.500 -0.514 0.000 0.821 188 K HN 0.083 nan 8.250 nan 0.000 0.513 189 H N -0.611 118.426 119.070 -0.055 0.000 2.690 189 H HA 0.198 4.824 4.556 0.116 0.000 0.368 189 H C 0.217 175.470 175.328 -0.124 0.000 1.150 189 H CA -0.553 55.413 56.048 -0.136 0.000 1.174 189 H CB 2.273 31.879 29.762 -0.261 0.000 1.684 189 H HN -0.184 nan 8.280 nan 0.000 0.538 190 K N 1.202 121.580 120.400 -0.037 0.000 2.108 190 K HA 0.153 4.543 4.320 0.116 0.000 0.204 190 K C 0.020 176.571 176.600 -0.082 0.000 1.036 190 K CA 0.459 56.732 56.287 -0.025 0.000 0.965 190 K CB 0.566 33.049 32.500 -0.028 0.000 0.804 190 K HN 0.198 nan 8.250 nan 0.000 0.454 191 V N 2.516 122.280 119.914 -0.250 0.000 2.383 191 V HA 0.206 4.396 4.120 0.116 0.000 0.275 191 V C -1.139 174.645 176.094 -0.517 0.000 1.036 191 V CA -0.584 61.553 62.300 -0.272 0.000 0.889 191 V CB 0.597 32.312 31.823 -0.181 0.000 0.985 191 V HN 0.126 nan 8.190 nan 0.000 0.459 192 Y N 3.129 123.169 120.300 -0.434 0.000 2.328 192 Y HA 0.734 5.354 4.550 0.116 0.000 0.333 192 Y C 0.380 176.164 175.900 -0.192 0.000 0.958 192 Y CA -0.431 57.471 58.100 -0.330 0.000 1.167 192 Y CB 1.881 40.026 38.460 -0.525 0.000 1.151 192 Y HN 0.725 nan 8.280 nan 0.000 0.470 193 A N 2.020 124.900 122.820 0.099 0.000 2.374 193 A HA 0.694 5.084 4.320 0.116 0.000 0.317 193 A C -1.318 176.287 177.584 0.034 0.000 1.094 193 A CA -0.732 51.339 52.037 0.056 0.000 0.765 193 A CB 1.105 20.090 19.000 -0.025 0.000 1.268 193 A HN 0.846 nan 8.150 nan 0.000 0.438 194 c N 1.913 120.418 118.600 -0.159 0.000 2.301 194 c HA 0.719 5.358 4.570 0.116 0.000 0.323 194 c C -0.274 173.628 174.090 -0.314 0.000 1.265 194 c CA -0.323 55.707 56.329 -0.498 0.000 1.503 194 c CB -0.313 41.837 42.510 -0.600 0.000 2.195 194 c HN 0.924 nan 8.230 nan 0.000 0.477 195 E N 4.339 124.359 120.200 -0.301 0.000 2.158 195 E HA 0.673 5.093 4.350 0.116 0.000 0.271 195 E C -1.479 175.002 176.600 -0.199 0.000 0.911 195 E CA -0.431 55.852 56.400 -0.196 0.000 0.767 195 E CB 1.622 31.242 29.700 -0.134 0.000 1.120 195 E HN 0.618 nan 8.360 nan 0.000 0.405 196 V N 4.115 123.928 119.914 -0.169 0.000 2.483 196 V HA 0.342 4.532 4.120 0.116 0.000 0.297 196 V C -0.181 175.840 176.094 -0.121 0.000 1.027 196 V CA -0.717 61.483 62.300 -0.167 0.000 0.855 196 V CB 1.697 33.406 31.823 -0.190 0.000 0.995 196 V HN 0.849 nan 8.190 nan 0.000 0.424 197 T N 1.307 115.798 114.554 -0.105 0.000 2.824 197 T HA 0.723 5.142 4.350 0.116 0.000 0.280 197 T C -0.747 173.931 174.700 -0.038 0.000 0.995 197 T CA -0.587 61.471 62.100 -0.070 0.000 1.009 197 T CB 1.780 70.606 68.868 -0.069 0.000 0.955 197 T HN 0.800 nan 8.240 nan 0.000 0.452 198 H N 1.182 120.169 119.070 -0.139 0.000 3.064 198 H HA 0.226 4.851 4.556 0.116 0.000 0.352 198 H C 0.392 175.672 175.328 -0.080 0.000 1.260 198 H CA -0.476 55.486 56.048 -0.143 0.000 1.160 198 H CB 2.410 32.050 29.762 -0.202 0.000 1.879 198 H HN 0.823 nan 8.280 nan 0.000 0.544 199 Q N 2.220 121.679 119.800 -0.568 0.000 2.181 199 Q HA -0.087 4.323 4.340 0.116 0.000 0.205 199 Q C 1.445 177.401 176.000 -0.073 0.000 0.980 199 Q CA 1.971 57.595 55.803 -0.299 0.000 0.862 199 Q CB -0.212 28.312 28.738 -0.358 0.000 0.905 199 Q HN 0.821 nan 8.270 nan 0.000 0.429 200 G N 0.086 108.965 108.800 0.132 0.000 2.598 200 G HA2 0.047 4.076 3.960 0.116 0.000 0.215 200 G HA3 0.047 4.076 3.960 0.116 0.000 0.215 200 G C 0.330 175.310 174.900 0.133 0.000 1.131 200 G CA -0.053 45.178 45.100 0.218 0.000 0.785 200 G HN 0.172 nan 8.290 nan 0.000 0.539 201 L N 1.222 122.509 121.223 0.106 0.000 2.295 201 L HA 0.260 4.670 4.340 0.116 0.000 0.285 201 L C 1.486 178.361 176.870 0.009 0.000 1.035 201 L CA -0.550 54.313 54.840 0.039 0.000 0.806 201 L CB 2.075 44.145 42.059 0.018 0.000 1.214 201 L HN 0.117 nan 8.230 nan 0.000 0.426 202 S N -0.081 115.619 115.700 0.001 0.000 2.522 202 S HA 0.044 4.584 4.470 0.116 0.000 0.227 202 S C 0.581 175.171 174.600 -0.017 0.000 0.986 202 S CA 0.221 58.417 58.200 -0.008 0.000 0.929 202 S CB -0.089 63.107 63.200 -0.005 0.000 0.769 202 S HN 0.713 nan 8.310 nan 0.000 0.529 203 S N 0.135 115.822 115.700 -0.021 0.000 2.552 203 S HA 0.630 5.169 4.470 0.116 0.000 0.272 203 S C -3.568 171.010 174.600 -0.037 0.000 1.150 203 S CA -1.366 56.817 58.200 -0.029 0.000 0.849 203 S CB 0.668 63.852 63.200 -0.027 0.000 1.113 203 S HN 0.013 nan 8.310 nan 0.000 0.458 204 P HA 0.317 nan 4.420 nan 0.000 0.268 204 P C -0.926 176.334 177.300 -0.066 0.000 1.205 204 P CA -0.439 62.626 63.100 -0.059 0.000 0.771 204 P CB 0.434 32.095 31.700 -0.064 0.000 0.858 205 V N 3.331 123.195 119.914 -0.082 0.000 2.439 205 V HA 0.309 4.498 4.120 0.116 0.000 0.282 205 V C 0.357 176.386 176.094 -0.109 0.000 1.039 205 V CA 0.061 62.306 62.300 -0.093 0.000 0.913 205 V CB 1.487 33.245 31.823 -0.109 0.000 0.983 205 V HN 0.553 nan 8.190 nan 0.000 0.460 206 T N 5.641 120.136 114.554 -0.097 0.000 2.807 206 T HA 0.499 4.919 4.350 0.116 0.000 0.279 206 T C -0.485 174.160 174.700 -0.092 0.000 0.993 206 T CA -0.805 61.235 62.100 -0.099 0.000 0.970 206 T CB 1.161 69.983 68.868 -0.077 0.000 0.950 206 T HN 0.414 nan 8.240 nan 0.000 0.441 207 K N 2.346 122.689 120.400 -0.095 0.000 2.270 207 K HA 0.768 5.157 4.320 0.116 0.000 0.255 207 K C -0.442 176.160 176.600 0.002 0.000 0.936 207 K CA -0.697 55.556 56.287 -0.058 0.000 0.809 207 K CB 2.109 34.557 32.500 -0.087 0.000 1.131 207 K HN 0.831 nan 8.250 nan 0.000 0.427 208 S N 0.941 116.672 115.700 0.053 0.000 2.625 208 S HA 0.817 5.357 4.470 0.116 0.000 0.271 208 S C -0.908 173.810 174.600 0.196 0.000 1.161 208 S CA -0.963 57.286 58.200 0.082 0.000 0.820 208 S CB 1.231 64.426 63.200 -0.007 0.000 1.137 208 S HN 0.493 nan 8.310 nan 0.000 0.470 209 F N -0.925 119.110 119.950 0.141 0.000 2.626 209 F HA 0.779 5.375 4.527 0.116 0.000 0.311 209 F C -1.402 174.502 175.800 0.174 0.000 1.088 209 F CA -1.094 56.985 58.000 0.133 0.000 0.949 209 F CB 1.002 40.081 39.000 0.132 0.000 1.322 209 F HN 0.457 nan 8.300 nan 0.000 0.461 210 N N 1.936 120.800 118.700 0.274 0.000 2.425 210 N HA 0.260 5.069 4.740 0.116 0.000 0.268 210 N C -0.735 174.985 175.510 0.351 0.000 0.991 210 N CA -0.609 52.552 53.050 0.186 0.000 0.931 210 N CB 1.676 40.234 38.487 0.118 0.000 1.130 210 N HN 0.688 nan 8.380 nan 0.000 0.493 211 R N 1.125 121.817 120.500 0.319 0.000 2.523 211 R HA 0.040 4.449 4.340 0.116 0.000 0.281 211 R C 0.681 177.089 176.300 0.180 0.000 0.969 211 R CA 1.121 57.396 56.100 0.291 0.000 1.093 211 R CB -0.174 30.165 30.300 0.065 0.000 0.917 211 R HN 0.846 nan 8.270 nan 0.000 0.408 212 G N 2.995 111.901 108.800 0.177 0.000 2.246 212 G HA2 -0.282 3.748 3.960 0.116 0.000 0.273 212 G HA3 -0.282 3.748 3.960 0.116 0.000 0.273 212 G C -0.365 174.597 174.900 0.104 0.000 1.055 212 G CA 0.675 45.843 45.100 0.115 0.000 0.851 212 G HN 0.694 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 4.420 4.350 0.116 0.000 0.291 213 E CA 0.000 56.463 56.400 0.106 0.000 0.976 213 E CB 0.000 29.764 29.700 0.107 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440