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_C 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 0.000 176.619 176.600 0.032 0.000 1.382 1 E CA 0.000 56.415 56.400 0.025 0.000 0.976 1 E CB 0.000 29.708 29.700 0.014 0.000 0.812 2 L N 1.921 123.177 121.223 0.054 0.000 2.601 2 L HA 0.062 4.403 4.340 0.001 0.000 0.277 2 L C -0.962 175.925 176.870 0.028 0.000 1.219 2 L CA 0.133 54.998 54.840 0.042 0.000 0.915 2 L CB 0.233 42.324 42.059 0.054 0.000 1.160 2 L HN 0.240 nan 8.230 nan 0.000 0.494 3 V N 6.264 126.190 119.914 0.020 0.000 2.409 3 V HA 0.297 4.417 4.120 0.001 0.000 0.291 3 V C -0.044 176.060 176.094 0.017 0.000 1.020 3 V CA -0.644 61.668 62.300 0.019 0.000 0.848 3 V CB 1.738 33.575 31.823 0.022 0.000 0.990 3 V HN 0.509 nan 8.190 nan 0.000 0.430 4 V N 4.250 124.173 119.914 0.015 0.000 2.407 4 V HA 0.498 4.619 4.120 0.001 0.000 0.278 4 V C 0.373 176.489 176.094 0.037 0.000 1.037 4 V CA -0.057 62.249 62.300 0.009 0.000 0.900 4 V CB 1.692 33.502 31.823 -0.022 0.000 0.983 4 V HN 0.947 nan 8.190 nan 0.000 0.459 5 T N 5.645 120.223 114.554 0.041 0.000 2.841 5 T HA 0.583 4.934 4.350 0.001 0.000 0.283 5 T C -0.585 174.161 174.700 0.076 0.000 1.000 5 T CA -0.573 61.563 62.100 0.060 0.000 0.977 5 T CB 1.633 70.532 68.868 0.052 0.000 0.979 5 T HN 0.713 nan 8.240 nan 0.000 0.446 6 Q N 1.223 121.081 119.800 0.096 0.000 2.433 6 Q HA 0.444 4.784 4.340 0.001 0.000 0.279 6 Q C -0.883 175.180 176.000 0.105 0.000 1.105 6 Q CA -1.169 54.708 55.803 0.124 0.000 0.815 6 Q CB 1.995 30.828 28.738 0.157 0.000 1.403 6 Q HN 0.530 nan 8.270 nan 0.000 0.435 7 E N 0.283 120.548 120.200 0.107 0.000 2.413 7 E HA -0.013 4.338 4.350 0.001 0.000 0.263 7 E C 0.236 176.884 176.600 0.080 0.000 1.015 7 E CA 0.265 56.715 56.400 0.083 0.000 0.916 7 E CB 0.587 30.332 29.700 0.076 0.000 0.947 7 E HN 0.466 nan 8.360 nan 0.000 0.440 8 S N 1.024 116.763 115.700 0.065 0.000 2.356 8 S HA -0.009 4.461 4.470 0.001 0.000 0.223 8 S C 0.531 175.165 174.600 0.057 0.000 1.032 8 S CA 1.158 59.393 58.200 0.058 0.000 1.005 8 S CB 0.094 63.323 63.200 0.049 0.000 0.867 8 S HN 0.645 nan 8.310 nan 0.000 0.449 12 T N 0.276 114.867 114.554 0.061 0.000 2.841 12 T HA 0.669 5.020 4.350 0.001 0.000 0.283 12 T C -0.648 174.080 174.700 0.047 0.000 1.000 12 T CA -0.525 61.621 62.100 0.078 0.000 0.977 12 T CB 2.187 71.117 68.868 0.104 0.000 0.979 12 T HN 0.614 nan 8.240 nan 0.000 0.446 13 T N 1.083 115.659 114.554 0.037 0.000 2.894 13 T HA 0.584 4.935 4.350 0.001 0.000 0.309 13 T C -0.761 173.937 174.700 -0.004 0.000 1.208 13 T CA -0.536 61.567 62.100 0.006 0.000 1.016 13 T CB 1.338 70.194 68.868 -0.021 0.000 1.192 13 T HN 0.498 nan 8.240 nan 0.000 0.491 14 S N 3.476 119.166 115.700 -0.017 0.000 2.646 14 S HA 0.589 5.059 4.470 0.001 0.000 0.276 14 S C -2.558 172.015 174.600 -0.045 0.000 1.222 14 S CA -1.031 57.149 58.200 -0.032 0.000 1.014 14 S CB 0.984 64.168 63.200 -0.026 0.000 0.991 14 S HN 0.594 nan 8.310 nan 0.000 0.533 15 P HA 0.220 nan 4.420 nan 0.000 0.268 15 P C 0.955 178.223 177.300 -0.054 0.000 1.205 15 P CA 0.827 63.893 63.100 -0.057 0.000 0.771 15 P CB 0.196 31.861 31.700 -0.058 0.000 0.858 16 G N 1.361 110.123 108.800 -0.062 0.000 2.234 16 G HA2 -0.262 3.699 3.960 0.001 0.000 0.260 16 G HA3 -0.262 3.699 3.960 0.001 0.000 0.260 16 G C 0.189 175.051 174.900 -0.062 0.000 0.987 16 G CA -0.098 44.966 45.100 -0.060 0.000 0.625 16 G HN 0.553 nan 8.290 nan 0.000 0.532 17 E N 0.632 120.796 120.200 -0.061 0.000 2.349 17 E HA 0.512 4.862 4.350 0.001 0.000 0.262 17 E C -0.002 176.551 176.600 -0.078 0.000 1.088 17 E CA 0.045 56.410 56.400 -0.058 0.000 0.899 17 E CB 0.627 30.300 29.700 -0.045 0.000 1.044 17 E HN 0.136 nan 8.360 nan 0.000 0.420 18 T N 1.216 115.726 114.554 -0.074 0.000 2.837 18 T HA 0.364 4.714 4.350 0.001 0.000 0.285 18 T C -0.865 173.783 174.700 -0.087 0.000 0.984 18 T CA -0.488 61.557 62.100 -0.091 0.000 1.049 18 T CB 1.093 69.914 68.868 -0.078 0.000 0.947 18 T HN 0.138 nan 8.240 nan 0.000 0.472 19 V N 3.287 123.132 119.914 -0.114 0.000 2.789 19 V HA 0.710 4.831 4.120 0.001 0.000 0.311 19 V C -0.861 175.152 176.094 -0.134 0.000 1.073 19 V CA -0.398 61.838 62.300 -0.107 0.000 0.921 19 V CB 2.586 34.344 31.823 -0.108 0.000 1.009 19 V HN 0.962 nan 8.190 nan 0.000 0.426 20 T N 7.417 121.907 114.554 -0.106 0.000 2.815 20 T HA 0.610 4.960 4.350 0.001 0.000 0.289 20 T C -0.841 173.801 174.700 -0.098 0.000 1.000 20 T CA -0.241 61.789 62.100 -0.116 0.000 0.958 20 T CB 1.084 69.910 68.868 -0.070 0.000 0.944 20 T HN 0.413 nan 8.240 nan 0.000 0.442 21 L N 3.824 124.949 121.223 -0.164 0.000 2.307 21 L HA 0.635 4.976 4.340 0.001 0.000 0.282 21 L C 1.081 177.987 176.870 0.060 0.000 1.051 21 L CA -0.221 54.576 54.840 -0.072 0.000 0.804 21 L CB 1.318 43.279 42.059 -0.165 0.000 1.197 21 L HN 0.790 nan 8.230 nan 0.000 0.431 22 T N -1.374 113.297 114.554 0.195 0.000 2.940 22 T HA 0.681 5.031 4.350 0.001 0.000 0.288 22 T C -0.727 174.178 174.700 0.341 0.000 1.045 22 T CA -0.830 61.431 62.100 0.268 0.000 1.018 22 T CB 1.760 70.716 68.868 0.148 0.000 1.151 22 T HN 0.659 nan 8.240 nan 0.000 0.529 23 c N 2.645 121.404 118.600 0.266 0.000 2.599 23 c HA 0.762 5.333 4.570 0.001 0.000 0.354 23 c C -0.455 173.682 174.090 0.079 0.000 1.092 23 c CA -0.625 55.785 56.329 0.134 0.000 1.280 23 c CB -0.183 42.332 42.510 0.008 0.000 1.829 23 c HN 1.270 nan 8.230 nan 0.000 0.454 24 R N 3.569 124.102 120.500 0.055 0.000 2.892 24 R HA 0.905 5.245 4.340 0.001 0.000 0.265 24 R C -0.800 175.512 176.300 0.020 0.000 1.025 24 R CA -0.390 55.733 56.100 0.040 0.000 0.982 24 R CB 1.767 32.095 30.300 0.046 0.000 1.185 24 R HN 0.583 nan 8.270 nan 0.000 0.484 25 S N -0.313 115.396 115.700 0.015 0.000 2.542 25 S HA 0.242 4.713 4.470 0.001 0.000 0.293 25 S C -0.101 174.506 174.600 0.012 0.000 1.089 25 S CA -0.718 57.487 58.200 0.008 0.000 0.961 25 S CB 1.637 64.836 63.200 -0.001 0.000 1.062 25 S HN 0.696 nan 8.310 nan 0.000 0.483 26 S N 2.059 117.767 115.700 0.013 0.000 2.767 26 S HA 0.444 4.914 4.470 0.001 0.000 0.253 26 S C -0.271 174.337 174.600 0.012 0.000 1.082 26 S CA -0.453 57.756 58.200 0.015 0.000 1.148 26 S CB -0.631 62.579 63.200 0.017 0.000 0.808 26 S HN 0.552 nan 8.310 nan 0.000 0.466 27 V N 0.617 120.534 119.914 0.005 0.000 2.711 27 V HA 0.593 4.714 4.120 0.001 0.000 0.304 27 V C -0.246 175.842 176.094 -0.009 0.000 1.097 27 V CA -0.486 61.813 62.300 -0.001 0.000 0.906 27 V CB 1.863 33.695 31.823 0.014 0.000 1.015 27 V HN 0.460 nan 8.190 nan 0.000 0.427 28 T N 1.744 116.278 114.554 -0.035 0.000 2.930 28 T HA 0.324 4.675 4.350 0.001 0.000 0.290 28 T C 1.302 175.941 174.700 -0.101 0.000 1.052 28 T CA 0.358 62.425 62.100 -0.055 0.000 1.017 28 T CB 1.982 70.813 68.868 -0.063 0.000 1.137 28 T HN 0.722 nan 8.240 nan 0.000 0.511 29 T N 1.938 116.423 114.554 -0.114 0.000 2.714 29 T HA -0.130 4.221 4.350 0.001 0.000 0.268 29 T C 1.956 176.383 174.700 -0.455 0.000 1.036 29 T CA 2.233 64.219 62.100 -0.190 0.000 1.148 29 T CB -0.419 68.370 68.868 -0.132 0.000 0.856 29 T HN 0.602 nan 8.240 nan 0.000 0.462 30 S N 1.177 116.636 115.700 -0.402 0.000 2.507 30 S HA -0.031 4.440 4.470 0.001 0.000 0.235 30 S C 1.671 175.949 174.600 -0.537 0.000 0.988 30 S CA 0.657 58.525 58.200 -0.553 0.000 0.944 30 S CB -0.352 62.711 63.200 -0.227 0.000 0.762 30 S HN 0.625 nan 8.310 nan 0.000 0.526 31 N N 0.186 118.704 118.700 -0.304 0.000 2.463 31 N HA 0.074 4.814 4.740 0.001 0.000 0.181 31 N C -0.745 174.835 175.510 0.117 0.000 1.078 31 N CA -0.022 52.996 53.050 -0.053 0.000 0.902 31 N CB -0.208 38.264 38.487 -0.025 0.000 0.970 31 N HN 0.265 nan 8.380 nan 0.000 0.451 32 Y N -0.524 119.838 120.300 0.103 0.000 3.001 32 Y HA -0.282 4.269 4.550 0.001 0.000 0.199 32 Y C 0.507 176.523 175.900 0.193 0.000 1.320 32 Y CA -0.315 57.863 58.100 0.131 0.000 0.974 32 Y CB -2.543 35.966 38.460 0.081 0.000 1.291 32 Y HN 0.047 nan 8.280 nan 0.000 0.465 33 A N 0.436 123.368 122.820 0.187 0.000 2.567 33 A HA 0.392 4.713 4.320 0.001 0.000 0.240 33 A C 0.799 178.455 177.584 0.120 0.000 1.053 33 A CA 0.956 53.043 52.037 0.083 0.000 0.755 33 A CB 0.215 19.252 19.000 0.062 0.000 0.978 33 A HN 0.409 nan 8.150 nan 0.000 0.507 34 T N 2.219 116.758 114.554 -0.026 0.000 2.887 34 T HA 0.554 4.904 4.350 0.001 0.000 0.288 34 T C -1.144 173.490 174.700 -0.111 0.000 1.021 34 T CA -0.016 62.119 62.100 0.059 0.000 1.000 34 T CB 0.622 69.547 68.868 0.095 0.000 1.034 34 T HN 0.614 nan 8.240 nan 0.000 0.467 35 W N 1.665 123.059 121.300 0.157 0.000 2.702 35 W HA 0.684 5.345 4.660 0.001 0.000 0.331 35 W C -0.967 175.682 176.519 0.216 0.000 1.049 35 W CA -0.639 56.826 57.345 0.199 0.000 1.230 35 W CB 1.376 30.944 29.460 0.180 0.000 1.408 35 W HN 0.309 nan 8.180 nan 0.000 0.492 36 V N 2.720 122.944 119.914 0.517 0.000 2.680 36 V HA 0.396 4.516 4.120 0.001 0.000 0.309 36 V C -0.395 175.942 176.094 0.405 0.000 1.052 36 V CA -1.159 61.398 62.300 0.429 0.000 0.908 36 V CB 1.701 33.792 31.823 0.448 0.000 1.001 36 V HN 0.522 nan 8.190 nan 0.000 0.431 37 Q N 2.819 122.747 119.800 0.214 0.000 2.282 37 Q HA 0.487 4.828 4.340 0.001 0.000 0.260 37 Q C -0.781 175.184 176.000 -0.059 0.000 0.964 37 Q CA -0.442 55.316 55.803 -0.074 0.000 0.880 37 Q CB 1.726 30.354 28.738 -0.182 0.000 1.286 37 Q HN 0.834 nan 8.270 nan 0.000 0.445 38 E N 3.831 123.904 120.200 -0.210 0.000 2.176 38 E HA 0.334 4.685 4.350 0.001 0.000 0.267 38 E C -1.344 175.041 176.600 -0.358 0.000 0.893 38 E CA -0.452 55.724 56.400 -0.373 0.000 0.761 38 E CB 1.230 30.777 29.700 -0.255 0.000 1.133 38 E HN 0.444 nan 8.360 nan 0.000 0.409 39 K N 4.008 124.196 120.400 -0.353 0.000 2.281 39 K HA 0.459 4.779 4.320 0.001 0.000 0.242 39 K C -2.544 173.912 176.600 -0.240 0.000 0.971 39 K CA -2.341 53.800 56.287 -0.242 0.000 0.834 39 K CB 1.613 34.008 32.500 -0.175 0.000 1.181 39 K HN 0.361 nan 8.250 nan 0.000 0.435 40 P HA -0.177 nan 4.420 nan 0.000 0.266 40 P C -0.596 176.570 177.300 -0.224 0.000 1.180 40 P CA 0.896 63.882 63.100 -0.190 0.000 0.765 40 P CB 0.257 31.875 31.700 -0.137 0.000 0.806 41 D N 0.562 120.771 120.400 -0.320 0.000 3.090 41 D HA -0.166 4.475 4.640 0.001 0.000 0.215 41 D C -0.409 175.713 176.300 -0.296 0.000 1.140 41 D CA 0.638 54.438 54.000 -0.332 0.000 0.937 41 D CB -1.450 39.253 40.800 -0.161 0.000 1.108 41 D HN 0.655 nan 8.370 nan 0.000 0.420 42 H N -2.090 116.886 119.070 -0.156 0.000 2.672 42 H HA -0.192 4.365 4.556 0.001 0.000 0.325 42 H C 0.250 175.391 175.328 -0.311 0.000 1.158 42 H CA 0.932 56.830 56.048 -0.250 0.000 1.134 42 H CB -2.022 27.775 29.762 0.058 0.000 1.553 42 H HN 0.407 nan 8.280 nan 0.000 0.419 43 L N 1.328 122.338 121.223 -0.355 0.000 2.280 43 L HA 0.434 4.774 4.340 0.001 0.000 0.287 43 L C 0.388 177.059 176.870 -0.332 0.000 1.023 43 L CA -0.416 54.310 54.840 -0.190 0.000 0.819 43 L CB 0.656 42.645 42.059 -0.115 0.000 1.212 43 L HN -0.030 nan 8.230 nan 0.000 0.420 44 F N 0.918 120.886 119.950 0.031 0.000 2.458 44 F HA 0.584 5.111 4.527 0.001 0.000 0.330 44 F C 0.465 176.281 175.800 0.027 0.000 1.082 44 F CA -0.488 57.532 58.000 0.032 0.000 0.995 44 F CB 2.283 41.301 39.000 0.031 0.000 1.170 44 F HN 0.229 nan 8.300 nan 0.000 0.478 45 T N 1.340 116.017 114.554 0.206 0.000 3.011 45 T HA 0.440 4.790 4.350 0.001 0.000 0.303 45 T C -0.079 174.704 174.700 0.137 0.000 0.997 45 T CA -0.921 61.251 62.100 0.120 0.000 1.007 45 T CB 1.423 70.310 68.868 0.032 0.000 1.017 45 T HN 0.887 nan 8.240 nan 0.000 0.443 46 G N 2.147 111.027 108.800 0.134 0.000 2.361 46 G HA2 0.463 4.424 3.960 0.001 0.000 0.260 46 G HA3 0.463 4.424 3.960 0.001 0.000 0.260 46 G C 0.578 175.541 174.900 0.104 0.000 1.261 46 G CA -0.282 44.906 45.100 0.147 0.000 0.897 46 G HN 0.749 nan 8.290 nan 0.000 0.499 47 L N 2.492 123.793 121.223 0.130 0.000 2.435 47 L HA 0.375 4.715 4.340 0.001 0.000 0.195 47 L C 0.410 177.347 176.870 0.110 0.000 1.072 47 L CA 0.337 55.204 54.840 0.044 0.000 0.833 47 L CB 0.031 42.067 42.059 -0.037 0.000 1.081 47 L HN 0.325 nan 8.230 nan 0.000 0.485 48 I N -0.175 120.529 120.570 0.224 0.000 2.647 48 I HA 0.515 4.686 4.170 0.001 0.000 0.295 48 I C -0.130 176.147 176.117 0.266 0.000 1.078 48 I CA -0.228 61.221 61.300 0.248 0.000 1.048 48 I CB 1.530 39.729 38.000 0.332 0.000 1.239 48 I HN -0.028 nan 8.210 nan 0.000 0.421 49 G N 1.730 110.656 108.800 0.211 0.000 2.569 49 G HA2 0.546 4.507 3.960 0.001 0.000 0.300 49 G HA3 0.546 4.507 3.960 0.001 0.000 0.300 49 G C 0.349 175.368 174.900 0.199 0.000 1.269 49 G CA -0.365 44.859 45.100 0.207 0.000 0.959 49 G HN 1.015 nan 8.290 nan 0.000 0.478 50 G N -0.396 108.539 108.800 0.224 0.000 2.356 50 G HA2 0.011 3.971 3.960 0.001 0.000 0.296 50 G HA3 0.011 3.971 3.960 0.001 0.000 0.296 50 G C 1.103 176.116 174.900 0.189 0.000 1.022 50 G CA 1.328 46.569 45.100 0.236 0.000 0.961 50 G HN 2.030 nan 8.290 nan 0.000 0.510 51 T N -1.779 112.899 114.554 0.206 0.000 12.892 51 T HA -0.399 3.952 4.350 0.001 0.000 0.418 51 T C 1.340 176.157 174.700 0.196 0.000 1.450 51 T CA 2.457 64.674 62.100 0.194 0.000 2.382 51 T CB -1.306 67.634 68.868 0.121 0.000 2.816 51 T HN 1.971 nan 8.240 nan 0.000 0.702 52 N N 0.103 118.891 118.700 0.147 0.000 2.232 52 N HA 0.286 5.027 4.740 0.001 0.000 0.240 52 N C -1.014 174.556 175.510 0.101 0.000 1.307 52 N CA -0.348 52.771 53.050 0.116 0.000 0.859 52 N CB 0.539 39.076 38.487 0.084 0.000 1.260 52 N HN 0.176 nan 8.380 nan 0.000 0.501 53 K N 1.246 121.716 120.400 0.116 0.000 2.263 53 K HA 0.290 4.610 4.320 0.001 0.000 0.272 53 K C -0.224 176.440 176.600 0.107 0.000 1.033 53 K CA -0.412 55.934 56.287 0.098 0.000 0.884 53 K CB 1.500 34.056 32.500 0.093 0.000 1.107 53 K HN 0.250 nan 8.250 nan 0.000 0.460 54 R N 1.819 122.375 120.500 0.093 0.000 2.438 54 R HA 0.436 4.777 4.340 0.001 0.000 0.287 54 R C -0.412 175.937 176.300 0.081 0.000 1.077 54 R CA -0.210 55.946 56.100 0.094 0.000 1.034 54 R CB 0.639 30.995 30.300 0.092 0.000 0.993 54 R HN 0.708 nan 8.270 nan 0.000 0.459 55 A N 5.947 128.815 122.820 0.079 0.000 2.351 55 A HA 0.362 4.683 4.320 0.001 0.000 0.257 55 A C -2.119 175.500 177.584 0.057 0.000 1.087 55 A CA -1.534 50.544 52.037 0.068 0.000 0.798 55 A CB -0.024 19.018 19.000 0.071 0.000 1.033 55 A HN 0.646 nan 8.150 nan 0.000 0.488 56 P HA 0.182 nan 4.420 nan 0.000 0.263 56 P C 1.089 178.416 177.300 0.044 0.000 1.175 56 P CA 1.963 65.090 63.100 0.044 0.000 0.761 56 P CB 0.436 32.159 31.700 0.038 0.000 0.794 57 G N 1.030 109.857 108.800 0.045 0.000 2.234 57 G HA2 -0.244 3.717 3.960 0.001 0.000 0.260 57 G HA3 -0.244 3.717 3.960 0.001 0.000 0.260 57 G C 0.153 175.086 174.900 0.056 0.000 0.987 57 G CA 0.028 45.155 45.100 0.046 0.000 0.625 57 G HN 0.563 nan 8.290 nan 0.000 0.532 58 V N 3.062 123.011 119.914 0.060 0.000 2.530 58 V HA 0.414 4.534 4.120 0.001 0.000 0.282 58 V C -1.242 174.936 176.094 0.140 0.000 1.048 58 V CA -1.169 61.173 62.300 0.071 0.000 0.997 58 V CB 1.189 33.032 31.823 0.034 0.000 0.987 58 V HN 0.180 nan 8.190 nan 0.000 0.477 59 P HA 0.089 nan 4.420 nan 0.000 0.266 59 P C 0.569 178.005 177.300 0.227 0.000 1.195 59 P CA 0.063 63.300 63.100 0.229 0.000 0.768 59 P CB 0.681 32.559 31.700 0.296 0.000 0.838 60 A N 3.934 126.819 122.820 0.110 0.000 1.972 60 A HA -0.231 4.090 4.320 0.001 0.000 0.219 60 A C 2.201 179.799 177.584 0.024 0.000 1.169 60 A CA 1.586 53.664 52.037 0.068 0.000 0.635 60 A CB -0.990 18.030 19.000 0.033 0.000 0.810 60 A HN 0.595 nan 8.150 nan 0.000 0.446 61 R N -1.451 119.022 120.500 -0.045 0.000 2.198 61 R HA -0.189 4.151 4.340 0.001 0.000 0.258 61 R C -0.537 175.571 176.300 -0.319 0.000 1.173 61 R CA 1.270 57.242 56.100 -0.214 0.000 0.991 61 R CB -0.367 29.738 30.300 -0.325 0.000 0.879 61 R HN 0.409 nan 8.270 nan 0.000 0.460 62 F N 0.304 120.229 119.950 -0.041 0.000 2.394 62 F HA 0.282 4.810 4.527 0.001 0.000 0.340 62 F C 0.319 176.081 175.800 -0.063 0.000 1.105 62 F CA -0.229 57.729 58.000 -0.070 0.000 1.124 62 F CB 1.796 40.771 39.000 -0.041 0.000 1.145 62 F HN 0.016 nan 8.300 nan 0.000 0.505 63 S N 0.935 116.677 115.700 0.071 0.000 2.570 63 S HA 0.899 5.370 4.470 0.001 0.000 0.270 63 S C -0.780 173.803 174.600 -0.027 0.000 1.149 63 S CA -0.873 57.346 58.200 0.032 0.000 0.837 63 S CB 1.619 64.826 63.200 0.012 0.000 1.124 63 S HN 0.939 nan 8.310 nan 0.000 0.465 64 G N 0.102 108.909 108.800 0.013 0.000 2.481 64 G HA2 0.799 4.760 3.960 0.001 0.000 0.315 64 G HA3 0.799 4.760 3.960 0.001 0.000 0.315 64 G C -0.586 174.354 174.900 0.065 0.000 1.231 64 G CA -0.309 44.807 45.100 0.027 0.000 0.968 64 G HN 1.749 nan 8.290 nan 0.000 0.482 65 S N -0.311 115.441 115.700 0.086 0.000 2.703 65 S HA 0.666 5.136 4.470 0.001 0.000 0.273 65 S C -1.375 173.285 174.600 0.101 0.000 1.178 65 S CA -0.910 57.337 58.200 0.078 0.000 0.838 65 S CB 0.791 64.015 63.200 0.040 0.000 1.178 65 S HN 0.605 nan 8.310 nan 0.000 0.494 66 L N 0.839 122.106 121.223 0.073 0.000 2.325 66 L HA 0.667 5.008 4.340 0.001 0.000 0.278 66 L C -1.050 175.851 176.870 0.052 0.000 1.023 66 L CA -0.830 54.051 54.840 0.069 0.000 0.811 66 L CB 1.451 43.540 42.059 0.050 0.000 1.249 66 L HN 0.612 nan 8.230 nan 0.000 0.431 67 I N 2.171 122.773 120.570 0.055 0.000 2.476 67 I HA 0.381 4.551 4.170 0.001 0.000 0.281 67 I C 0.894 177.033 176.117 0.037 0.000 1.040 67 I CA -0.298 61.026 61.300 0.040 0.000 1.094 67 I CB 1.464 39.487 38.000 0.038 0.000 1.219 67 I HN 0.865 nan 8.210 nan 0.000 0.450 68 G N 5.350 114.166 108.800 0.028 0.000 2.690 68 G HA2 -0.380 3.581 3.960 0.001 0.000 0.334 68 G HA3 -0.380 3.581 3.960 0.001 0.000 0.334 68 G C 0.728 175.644 174.900 0.026 0.000 1.250 68 G CA 0.987 46.101 45.100 0.024 0.000 0.994 68 G HN 0.573 nan 8.290 nan 0.000 0.549 69 D N 1.633 122.049 120.400 0.027 0.000 2.218 69 D HA 0.046 4.686 4.640 0.001 0.000 0.204 69 D C 1.811 178.133 176.300 0.037 0.000 0.976 69 D CA 1.079 55.096 54.000 0.027 0.000 0.853 69 D CB 0.010 40.826 40.800 0.027 0.000 0.939 69 D HN 0.519 nan 8.370 nan 0.000 0.481 70 R N -0.191 120.340 120.500 0.052 0.000 2.758 70 R HA 0.715 5.056 4.340 0.001 0.000 0.265 70 R C -0.291 176.071 176.300 0.104 0.000 1.016 70 R CA -0.845 55.300 56.100 0.076 0.000 1.040 70 R CB 1.551 31.906 30.300 0.091 0.000 1.152 70 R HN -0.120 nan 8.270 nan 0.000 0.503 71 A N 0.773 123.680 122.820 0.146 0.000 2.316 71 A HA 0.713 5.033 4.320 0.001 0.000 0.284 71 A C -0.691 177.115 177.584 0.370 0.000 1.115 71 A CA -0.382 51.798 52.037 0.239 0.000 0.812 71 A CB 0.993 20.134 19.000 0.235 0.000 1.064 71 A HN 0.730 nan 8.150 nan 0.000 0.489 72 A N 1.083 124.110 122.820 0.346 0.000 2.449 72 A HA 0.650 4.971 4.320 0.001 0.000 0.302 72 A C -1.277 176.244 177.584 -0.104 0.000 1.048 72 A CA -0.434 51.708 52.037 0.175 0.000 0.708 72 A CB 1.214 20.250 19.000 0.060 0.000 1.274 72 A HN 1.428 nan 8.150 nan 0.000 0.410 73 L N 1.762 122.628 121.223 -0.596 0.000 2.305 73 L HA 0.693 5.034 4.340 0.001 0.000 0.284 73 L C -0.264 176.340 176.870 -0.443 0.000 1.013 73 L CA 0.401 54.742 54.840 -0.831 0.000 0.819 73 L CB 1.752 42.853 42.059 -1.597 0.000 1.227 73 L HN 0.655 nan 8.230 nan 0.000 0.417 74 T N 6.328 120.717 114.554 -0.274 0.000 2.824 74 T HA 0.590 4.940 4.350 0.001 0.000 0.280 74 T C -0.115 174.454 174.700 -0.219 0.000 0.995 74 T CA -0.154 61.823 62.100 -0.205 0.000 1.009 74 T CB 0.875 69.663 68.868 -0.134 0.000 0.955 74 T HN 0.400 nan 8.240 nan 0.000 0.452 75 I N 3.010 123.422 120.570 -0.264 0.000 2.355 75 I HA 0.250 4.421 4.170 0.001 0.000 0.288 75 I C 0.171 176.125 176.117 -0.271 0.000 0.999 75 I CA -0.642 60.435 61.300 -0.371 0.000 1.163 75 I CB 1.460 39.202 38.000 -0.430 0.000 1.316 75 I HN 0.508 nan 8.210 nan 0.000 0.454 76 T N 4.720 119.120 114.554 -0.255 0.000 2.811 76 T HA 0.437 4.788 4.350 0.001 0.000 0.309 76 T C 0.624 175.221 174.700 -0.171 0.000 1.005 76 T CA -0.329 61.667 62.100 -0.173 0.000 0.955 76 T CB 0.712 69.503 68.868 -0.128 0.000 0.970 76 T HN 1.029 nan 8.240 nan 0.000 0.496 77 G N 2.783 111.495 108.800 -0.146 0.000 2.638 77 G HA2 0.077 4.038 3.960 0.001 0.000 0.269 77 G HA3 0.077 4.038 3.960 0.001 0.000 0.269 77 G C 0.170 174.981 174.900 -0.147 0.000 1.141 77 G CA -0.599 44.428 45.100 -0.123 0.000 1.081 77 G HN 1.121 nan 8.290 nan 0.000 0.527 78 A N 0.602 123.333 122.820 -0.148 0.000 2.565 78 A HA 0.501 4.822 4.320 0.001 0.000 0.237 78 A C 0.769 178.293 177.584 -0.100 0.000 1.053 78 A CA 0.712 52.662 52.037 -0.145 0.000 0.755 78 A CB 0.340 19.272 19.000 -0.114 0.000 0.980 78 A HN 0.696 nan 8.150 nan 0.000 0.506 79 Q N 0.390 120.138 119.800 -0.087 0.000 2.248 79 Q HA 0.315 4.656 4.340 0.001 0.000 0.263 79 Q C 1.404 177.387 176.000 -0.028 0.000 1.007 79 Q CA 0.149 55.921 55.803 -0.052 0.000 0.877 79 Q CB 1.478 30.193 28.738 -0.039 0.000 1.315 79 Q HN 0.948 nan 8.270 nan 0.000 0.454 80 T N -1.825 112.710 114.554 -0.032 0.000 2.803 80 T HA -0.184 4.167 4.350 0.001 0.000 0.269 80 T C 1.203 175.896 174.700 -0.012 0.000 1.052 80 T CA 1.552 63.631 62.100 -0.035 0.000 1.136 80 T CB -0.074 68.762 68.868 -0.054 0.000 0.864 80 T HN 0.680 nan 8.240 nan 0.000 0.467 81 E N 1.644 121.847 120.200 0.006 0.000 2.478 81 E HA -0.113 4.237 4.350 0.001 0.000 0.198 81 E C 0.751 177.400 176.600 0.082 0.000 1.046 81 E CA 0.713 57.130 56.400 0.028 0.000 0.870 81 E CB -0.390 29.330 29.700 0.034 0.000 0.818 81 E HN 0.494 nan 8.360 nan 0.000 0.527 82 D N 1.641 122.108 120.400 0.111 0.000 2.349 82 D HA -0.001 4.640 4.640 0.001 0.000 0.224 82 D C -0.181 176.260 176.300 0.236 0.000 1.029 82 D CA 0.235 54.377 54.000 0.236 0.000 0.879 82 D CB -0.094 40.814 40.800 0.181 0.000 0.906 82 D HN 0.355 nan 8.370 nan 0.000 0.528 83 E N 0.677 120.941 120.200 0.107 0.000 2.406 83 E HA 0.320 4.670 4.350 0.001 0.000 0.258 83 E C -0.075 176.537 176.600 0.019 0.000 1.043 83 E CA 0.041 56.483 56.400 0.070 0.000 0.929 83 E CB 0.596 30.294 29.700 -0.003 0.000 0.969 83 E HN 0.131 nan 8.360 nan 0.000 0.462 84 A N 3.385 126.207 122.820 0.003 0.000 2.490 84 A HA 0.440 4.761 4.320 0.001 0.000 0.292 84 A C -1.440 175.997 177.584 -0.245 0.000 1.047 84 A CA -0.858 51.053 52.037 -0.209 0.000 0.632 84 A CB 0.734 19.460 19.000 -0.456 0.000 1.323 84 A HN 0.455 nan 8.150 nan 0.000 0.448 85 I N 0.753 121.105 120.570 -0.363 0.000 2.359 85 I HA 0.448 4.619 4.170 0.001 0.000 0.294 85 I C -1.305 174.474 176.117 -0.563 0.000 0.987 85 I CA -0.353 60.727 61.300 -0.366 0.000 1.225 85 I CB 1.137 38.922 38.000 -0.358 0.000 1.366 85 I HN 0.560 nan 8.210 nan 0.000 0.466 86 Y N 5.684 125.870 120.300 -0.189 0.000 2.328 86 Y HA 0.499 5.050 4.550 0.001 0.000 0.337 86 Y C -0.522 175.368 175.900 -0.016 0.000 0.966 86 Y CA -0.572 57.542 58.100 0.024 0.000 1.136 86 Y CB 1.160 39.727 38.460 0.177 0.000 1.170 86 Y HN 0.300 nan 8.280 nan 0.000 0.470 87 F N 2.646 122.852 119.950 0.427 0.000 2.469 87 F HA 0.563 5.091 4.527 0.001 0.000 0.332 87 F C 0.273 176.169 175.800 0.158 0.000 1.103 87 F CA -1.278 56.897 58.000 0.291 0.000 0.979 87 F CB 1.045 40.197 39.000 0.253 0.000 1.137 87 F HN 0.550 nan 8.300 nan 0.000 0.463 88 c N 1.345 119.890 118.600 -0.093 0.000 2.358 88 c HA 0.997 5.567 4.570 0.001 0.000 0.354 88 c C -0.218 173.681 174.090 -0.317 0.000 1.183 88 c CA -0.714 55.167 56.329 -0.745 0.000 2.150 88 c CB 0.545 42.167 42.510 -1.479 0.000 2.361 88 c HN 1.077 nan 8.230 nan 0.000 0.535 89 A N 2.501 125.045 122.820 -0.461 0.000 2.486 89 A HA 0.819 5.139 4.320 0.001 0.000 0.300 89 A C -1.144 176.175 177.584 -0.441 0.000 1.048 89 A CA -0.556 51.142 52.037 -0.565 0.000 0.696 89 A CB 0.906 19.294 19.000 -1.020 0.000 1.278 89 A HN 1.007 nan 8.150 nan 0.000 0.405 90 L N 1.676 122.670 121.223 -0.382 0.000 2.346 90 L HA 0.467 4.808 4.340 0.001 0.000 0.274 90 L C -0.675 176.060 176.870 -0.225 0.000 1.007 90 L CA -0.637 54.083 54.840 -0.200 0.000 0.818 90 L CB 1.693 43.681 42.059 -0.119 0.000 1.284 90 L HN 0.701 nan 8.230 nan 0.000 0.424 91 W N 3.570 124.826 121.300 -0.072 0.000 2.322 91 W HA 0.209 4.870 4.660 0.001 0.000 0.307 91 W C -0.026 176.434 176.519 -0.099 0.000 1.220 91 W CA -0.135 57.173 57.345 -0.061 0.000 1.210 91 W CB 1.386 30.874 29.460 0.047 0.000 1.223 91 W HN 0.464 nan 8.180 nan 0.000 0.511 92 N N 2.609 121.286 118.700 -0.038 0.000 2.576 92 N HA 0.041 4.782 4.740 0.001 0.000 0.269 92 N C -0.782 174.523 175.510 -0.341 0.000 1.058 92 N CA 0.056 53.011 53.050 -0.159 0.000 0.860 92 N CB 0.878 39.261 38.487 -0.173 0.000 1.249 92 N HN 0.379 nan 8.380 nan 0.000 0.525 93 S N 2.869 118.497 115.700 -0.120 0.000 3.572 93 S HA -0.186 4.284 4.470 0.001 0.000 0.394 93 S C 0.150 174.694 174.600 -0.094 0.000 0.923 93 S CA 0.585 58.729 58.200 -0.094 0.000 1.291 93 S CB -1.455 61.690 63.200 -0.092 0.000 0.914 93 S HN 0.860 nan 8.310 nan 0.000 0.545 94 N N -0.120 118.605 118.700 0.041 0.000 2.735 94 N HA -0.207 4.533 4.740 0.001 0.000 0.248 94 N C -0.535 175.094 175.510 0.199 0.000 1.083 94 N CA 1.982 55.121 53.050 0.148 0.000 0.703 94 N CB -1.593 36.945 38.487 0.085 0.000 1.005 94 N HN 1.165 nan 8.380 nan 0.000 0.550 95 H N -3.117 116.054 119.070 0.169 0.000 2.947 95 H HA 0.595 5.152 4.556 0.001 0.000 0.354 95 H C -0.922 174.280 175.328 -0.210 0.000 1.085 95 H CA -1.127 54.925 56.048 0.007 0.000 1.253 95 H CB 0.305 30.056 29.762 -0.018 0.000 1.757 95 H HN 0.026 nan 8.280 nan 0.000 0.523 96 L N 3.537 124.545 121.223 -0.357 0.000 2.331 96 L HA 0.534 4.875 4.340 0.001 0.000 0.278 96 L C -0.980 175.608 176.870 -0.470 0.000 1.106 96 L CA -0.318 54.033 54.840 -0.815 0.000 0.824 96 L CB 0.898 42.236 42.059 -1.202 0.000 1.142 96 L HN 0.677 nan 8.230 nan 0.000 0.443 97 V N 6.060 125.700 119.914 -0.455 0.000 2.444 97 V HA 0.376 4.496 4.120 0.001 0.000 0.294 97 V C -0.264 175.621 176.094 -0.347 0.000 1.022 97 V CA -0.560 61.586 62.300 -0.258 0.000 0.850 97 V CB 1.142 32.915 31.823 -0.084 0.000 0.992 97 V HN 0.498 nan 8.190 nan 0.000 0.426 98 F N 2.480 122.328 119.950 -0.170 0.000 2.389 98 F HA 0.630 5.158 4.527 0.001 0.000 0.337 98 F C 1.307 177.069 175.800 -0.063 0.000 1.112 98 F CA 0.382 58.292 58.000 -0.150 0.000 1.192 98 F CB 1.052 39.924 39.000 -0.213 0.000 1.185 98 F HN 0.596 nan 8.300 nan 0.000 0.552 99 G N 0.683 109.604 108.800 0.202 0.000 2.621 99 G HA2 0.373 4.334 3.960 0.001 0.000 0.271 99 G HA3 0.373 4.334 3.960 0.001 0.000 0.271 99 G C 0.986 176.072 174.900 0.311 0.000 1.236 99 G CA -0.285 44.926 45.100 0.186 0.000 0.958 99 G HN 0.901 nan 8.290 nan 0.000 0.512 100 G N -1.552 107.395 108.800 0.245 0.000 2.650 100 G HA2 0.475 4.436 3.960 0.001 0.000 0.214 100 G HA3 0.475 4.436 3.960 0.001 0.000 0.214 100 G C 0.955 176.059 174.900 0.339 0.000 1.136 100 G CA 0.950 46.209 45.100 0.265 0.000 0.789 100 G HN 1.969 nan 8.290 nan 0.000 0.536 101 G N -1.738 107.209 108.800 0.245 0.000 2.675 101 G HA2 0.158 4.119 3.960 0.001 0.000 0.686 101 G HA3 0.158 4.119 3.960 0.001 0.000 0.686 101 G C -0.612 174.250 174.900 -0.064 0.000 1.215 101 G CA -0.387 44.596 45.100 -0.196 0.000 0.777 101 G HN 0.607 nan 8.290 nan 0.000 0.638 102 T N 2.517 117.031 114.554 -0.067 0.000 2.847 102 T HA 0.487 4.837 4.350 0.001 0.000 0.291 102 T C 0.246 174.981 174.700 0.058 0.000 0.998 102 T CA -0.734 61.398 62.100 0.054 0.000 0.967 102 T CB 1.287 70.245 68.868 0.150 0.000 0.954 102 T HN 0.633 nan 8.240 nan 0.000 0.441 103 K N 2.478 122.906 120.400 0.047 0.000 2.383 103 K HA 0.296 4.616 4.320 0.001 0.000 0.286 103 K C -0.523 176.153 176.600 0.126 0.000 1.051 103 K CA -0.668 55.661 56.287 0.070 0.000 0.974 103 K CB 0.606 33.143 32.500 0.063 0.000 0.968 103 K HN 0.264 nan 8.250 nan 0.000 0.475 104 L N 3.543 124.874 121.223 0.180 0.000 2.262 104 L HA 0.182 4.522 4.340 0.001 0.000 0.288 104 L C -0.342 176.615 176.870 0.145 0.000 1.035 104 L CA 0.034 54.981 54.840 0.178 0.000 0.820 104 L CB 1.024 43.245 42.059 0.270 0.000 1.204 104 L HN 0.568 nan 8.230 nan 0.000 0.424 105 E N 5.299 125.579 120.200 0.134 0.000 2.174 105 E HA 0.292 4.643 4.350 0.001 0.000 0.282 105 E C -0.975 175.692 176.600 0.112 0.000 0.992 105 E CA -0.808 55.686 56.400 0.157 0.000 0.803 105 E CB 1.008 30.846 29.700 0.230 0.000 1.090 105 E HN 0.496 nan 8.360 nan 0.000 0.396 106 I N 4.489 125.096 120.570 0.062 0.000 2.342 106 I HA 0.167 4.338 4.170 0.001 0.000 0.291 106 I C 0.627 176.708 176.117 -0.060 0.000 1.010 106 I CA -0.250 61.047 61.300 -0.004 0.000 1.308 106 I CB 1.003 38.976 38.000 -0.045 0.000 1.400 106 I HN 0.531 nan 8.210 nan 0.000 0.488 107 K N 6.548 126.914 120.400 -0.056 0.000 2.237 107 K HA 0.416 4.737 4.320 0.001 0.000 0.270 107 K C -0.229 176.185 176.600 -0.311 0.000 1.015 107 K CA -0.298 55.913 56.287 -0.127 0.000 0.949 107 K CB 0.954 33.460 32.500 0.010 0.000 0.976 107 K HN 0.723 nan 8.250 nan 0.000 0.472 108 R N -0.529 119.632 120.500 -0.564 0.000 2.766 108 R HA 0.265 4.605 4.340 0.001 0.000 0.270 108 R C -1.131 175.031 176.300 -0.229 0.000 1.035 108 R CA -0.940 54.922 56.100 -0.396 0.000 0.911 108 R CB 0.049 30.086 30.300 -0.438 0.000 1.243 108 R HN 0.568 nan 8.270 nan 0.000 0.460 109 T N -0.898 113.604 114.554 -0.086 0.000 2.926 109 T HA 0.307 4.657 4.350 0.001 0.000 0.307 109 T C 0.878 175.657 174.700 0.132 0.000 1.059 109 T CA -0.394 61.726 62.100 0.032 0.000 1.122 109 T CB 0.668 69.551 68.868 0.025 0.000 0.972 109 T HN 0.950 nan 8.240 nan 0.000 0.545 110 V N 0.132 120.168 119.914 0.204 0.000 2.694 110 V HA 0.553 4.674 4.120 0.001 0.000 0.306 110 V C 0.226 176.471 176.094 0.250 0.000 1.054 110 V CA -0.471 62.007 62.300 0.298 0.000 1.161 110 V CB -0.765 31.192 31.823 0.222 0.000 0.916 110 V HN 1.343 nan 8.190 nan 0.000 0.490 111 A N 4.818 127.833 122.820 0.326 0.000 2.335 111 A HA 0.895 5.216 4.320 0.001 0.000 0.304 111 A C 0.199 177.914 177.584 0.218 0.000 1.118 111 A CA -0.277 51.896 52.037 0.227 0.000 0.757 111 A CB 1.139 20.253 19.000 0.189 0.000 1.188 111 A HN 2.229 nan 8.150 nan 0.000 0.460 112 A N 4.244 127.145 122.820 0.134 0.000 2.425 112 A HA 0.667 4.988 4.320 0.001 0.000 0.249 112 A C -2.212 175.357 177.584 -0.025 0.000 1.084 112 A CA -1.178 50.879 52.037 0.033 0.000 0.781 112 A CB -0.338 18.689 19.000 0.045 0.000 1.019 112 A HN 0.610 nan 8.150 nan 0.000 0.490 113 P HA 0.181 nan 4.420 nan 0.000 0.275 113 P C -0.390 176.877 177.300 -0.055 0.000 1.227 113 P CA -0.141 62.926 63.100 -0.054 0.000 0.781 113 P CB 0.873 32.412 31.700 -0.268 0.000 0.906 114 S N 0.912 116.620 115.700 0.014 0.000 2.548 114 S HA 0.306 4.777 4.470 0.001 0.000 0.277 114 S C 0.205 174.711 174.600 -0.157 0.000 1.315 114 S CA -0.435 57.712 58.200 -0.089 0.000 1.050 114 S CB 0.328 63.570 63.200 0.070 0.000 0.918 114 S HN 0.225 nan 8.310 nan 0.000 0.497 115 V N 4.050 123.705 119.914 -0.433 0.000 2.604 115 V HA 0.640 4.760 4.120 0.001 0.000 0.305 115 V C -1.014 174.682 176.094 -0.663 0.000 1.043 115 V CA -0.634 61.459 62.300 -0.344 0.000 0.888 115 V CB 1.122 32.796 31.823 -0.249 0.000 0.995 115 V HN 0.779 nan 8.190 nan 0.000 0.429 116 F N 3.802 123.697 119.950 -0.091 0.000 2.588 116 F HA 0.684 5.211 4.527 0.001 0.000 0.310 116 F C -0.351 175.296 175.800 -0.256 0.000 1.082 116 F CA -0.603 57.266 58.000 -0.219 0.000 0.929 116 F CB 2.054 40.886 39.000 -0.280 0.000 1.254 116 F HN 0.327 nan 8.300 nan 0.000 0.455 117 I N 2.362 122.831 120.570 -0.167 0.000 2.509 117 I HA 0.579 4.750 4.170 0.001 0.000 0.293 117 I C -1.731 174.215 176.117 -0.285 0.000 1.020 117 I CA -0.644 60.638 61.300 -0.030 0.000 1.088 117 I CB 1.300 39.416 38.000 0.194 0.000 1.267 117 I HN 0.439 nan 8.210 nan 0.000 0.430 118 F N 8.091 128.154 119.950 0.188 0.000 2.449 118 F HA 0.547 5.075 4.527 0.001 0.000 0.342 118 F C -2.126 173.605 175.800 -0.114 0.000 1.127 118 F CA -2.223 55.783 58.000 0.011 0.000 0.975 118 F CB 1.229 40.238 39.000 0.016 0.000 1.146 118 F HN 0.254 nan 8.300 nan 0.000 0.444 119 P HA 0.173 nan 4.420 nan 0.000 0.274 119 P C -2.617 174.549 177.300 -0.223 0.000 1.237 119 P CA -1.466 61.282 63.100 -0.588 0.000 0.793 119 P CB 0.029 31.063 31.700 -1.111 0.000 0.977 120 P HA 0.007 nan 4.420 nan 0.000 0.269 120 P C 0.112 177.310 177.300 -0.171 0.000 1.209 120 P CA 0.185 63.142 63.100 -0.239 0.000 0.776 120 P CB 0.163 31.602 31.700 -0.435 0.000 0.876 121 S N 0.910 116.535 115.700 -0.125 0.000 2.585 121 S HA 0.068 4.539 4.470 0.001 0.000 0.273 121 S C 0.887 175.443 174.600 -0.074 0.000 1.339 121 S CA -0.410 57.739 58.200 -0.085 0.000 1.028 121 S CB 0.348 63.504 63.200 -0.073 0.000 0.906 121 S HN 0.354 nan 8.310 nan 0.000 0.528 122 D N 1.293 121.668 120.400 -0.043 0.000 2.221 122 D HA -0.101 4.539 4.640 0.001 0.000 0.204 122 D C 1.714 177.997 176.300 -0.029 0.000 0.982 122 D CA 1.371 55.358 54.000 -0.023 0.000 0.857 122 D CB -0.146 40.650 40.800 -0.007 0.000 0.934 122 D HN 0.790 nan 8.370 nan 0.000 0.475 123 E N 0.350 120.528 120.200 -0.037 0.000 2.106 123 E HA -0.180 4.171 4.350 0.001 0.000 0.192 123 E C 2.049 178.623 176.600 -0.043 0.000 0.984 123 E CA 0.545 56.924 56.400 -0.035 0.000 0.806 123 E CB -0.048 29.630 29.700 -0.037 0.000 0.750 123 E HN 0.320 nan 8.360 nan 0.000 0.458 124 Q N 0.808 120.572 119.800 -0.061 0.000 2.079 124 Q HA -0.144 4.197 4.340 0.001 0.000 0.200 124 Q C 2.248 178.207 176.000 -0.068 0.000 0.974 124 Q CA 0.854 56.615 55.803 -0.071 0.000 0.840 124 Q CB 0.033 28.712 28.738 -0.100 0.000 0.898 124 Q HN 0.273 nan 8.270 nan 0.000 0.430 125 L N 0.597 121.777 121.223 -0.071 0.000 2.127 125 L HA -0.213 4.128 4.340 0.001 0.000 0.211 125 L C 2.430 179.290 176.870 -0.016 0.000 1.089 125 L CA 1.264 56.076 54.840 -0.046 0.000 0.757 125 L CB -0.331 41.715 42.059 -0.021 0.000 0.899 125 L HN 0.148 nan 8.230 nan 0.000 0.434 126 K N -0.135 120.255 120.400 -0.016 0.000 2.152 126 K HA -0.178 4.142 4.320 0.001 0.000 0.206 126 K C 2.240 178.834 176.600 -0.011 0.000 1.048 126 K CA 1.745 58.027 56.287 -0.009 0.000 0.933 126 K CB -0.174 32.320 32.500 -0.011 0.000 0.721 126 K HN 0.427 nan 8.250 nan 0.000 0.447 127 S N -1.245 114.443 115.700 -0.020 0.000 2.527 127 S HA 0.073 4.543 4.470 0.001 0.000 0.222 127 S C 1.391 175.982 174.600 -0.015 0.000 0.985 127 S CA 0.647 58.836 58.200 -0.019 0.000 0.921 127 S CB 0.522 63.706 63.200 -0.026 0.000 0.772 127 S HN 0.438 nan 8.310 nan 0.000 0.529 128 G N 0.518 109.310 108.800 -0.013 0.000 2.184 128 G HA2 -0.159 3.802 3.960 0.001 0.000 0.206 128 G HA3 -0.159 3.802 3.960 0.001 0.000 0.206 128 G C 0.204 175.097 174.900 -0.010 0.000 0.995 128 G CA 0.189 45.286 45.100 -0.005 0.000 0.651 128 G HN 1.261 nan 8.290 nan 0.000 0.511 129 T N -2.203 112.332 114.554 -0.033 0.000 2.888 129 T HA 0.928 5.278 4.350 0.001 0.000 0.288 129 T C -0.417 174.219 174.700 -0.106 0.000 1.063 129 T CA 0.129 62.199 62.100 -0.050 0.000 1.010 129 T CB 2.420 71.260 68.868 -0.047 0.000 1.214 129 T HN 1.860 nan 8.240 nan 0.000 0.533 130 A N 0.971 123.701 122.820 -0.149 0.000 2.402 130 A HA 0.711 5.032 4.320 0.001 0.000 0.291 130 A C -0.446 176.991 177.584 -0.245 0.000 1.051 130 A CA -0.776 51.083 52.037 -0.296 0.000 0.716 130 A CB 1.421 20.092 19.000 -0.549 0.000 1.223 130 A HN 0.764 nan 8.150 nan 0.000 0.425 131 S N 0.926 116.491 115.700 -0.224 0.000 2.454 131 S HA 0.604 5.075 4.470 0.001 0.000 0.306 131 S C -0.334 174.176 174.600 -0.150 0.000 1.100 131 S CA -0.502 57.598 58.200 -0.165 0.000 1.087 131 S CB 1.485 64.621 63.200 -0.106 0.000 1.019 131 S HN 0.657 nan 8.310 nan 0.000 0.480 132 V N 3.802 123.634 119.914 -0.137 0.000 2.398 132 V HA 0.499 4.619 4.120 0.001 0.000 0.286 132 V C -0.257 175.933 176.094 0.160 0.000 1.026 132 V CA -0.656 61.656 62.300 0.019 0.000 0.868 132 V CB 1.504 33.337 31.823 0.017 0.000 0.982 132 V HN 0.658 nan 8.190 nan 0.000 0.443 133 V N 3.843 123.976 119.914 0.365 0.000 2.513 133 V HA 0.447 4.567 4.120 0.001 0.000 0.299 133 V C -0.178 176.300 176.094 0.640 0.000 1.035 133 V CA -0.489 62.089 62.300 0.465 0.000 0.889 133 V CB 1.837 33.846 31.823 0.310 0.000 0.988 133 V HN 1.024 nan 8.190 nan 0.000 0.440 134 c N 6.821 125.773 118.600 0.586 0.000 2.379 134 c HA 0.824 5.395 4.570 0.001 0.000 0.323 134 c C -0.672 173.589 174.090 0.284 0.000 1.262 134 c CA -0.595 55.927 56.329 0.322 0.000 1.581 134 c CB 0.489 42.982 42.510 -0.029 0.000 2.221 134 c HN 0.849 nan 8.230 nan 0.000 0.497 135 L N 6.604 128.007 121.223 0.300 0.000 2.341 135 L HA 0.811 5.151 4.340 0.001 0.000 0.278 135 L C -1.389 175.634 176.870 0.254 0.000 1.005 135 L CA -0.208 54.821 54.840 0.315 0.000 0.818 135 L CB 1.492 43.809 42.059 0.429 0.000 1.259 135 L HN 0.593 nan 8.230 nan 0.000 0.418 136 L N 4.982 126.330 121.223 0.209 0.000 2.294 136 L HA 0.538 4.879 4.340 0.001 0.000 0.283 136 L C -0.541 176.543 176.870 0.357 0.000 1.015 136 L CA -0.119 54.816 54.840 0.158 0.000 0.831 136 L CB 1.145 43.167 42.059 -0.061 0.000 1.217 136 L HN 0.662 nan 8.230 nan 0.000 0.420 137 N N 2.649 121.554 118.700 0.342 0.000 2.392 137 N HA 0.391 5.132 4.740 0.001 0.000 0.283 137 N C -0.669 175.017 175.510 0.294 0.000 1.003 137 N CA -0.447 52.796 53.050 0.322 0.000 0.892 137 N CB 0.761 39.434 38.487 0.309 0.000 1.193 137 N HN 0.539 nan 8.380 nan 0.000 0.487 138 N N 1.484 120.302 118.700 0.197 0.000 2.726 138 N HA -0.218 4.523 4.740 0.001 0.000 0.253 138 N C -1.383 174.219 175.510 0.152 0.000 1.059 138 N CA 0.467 53.574 53.050 0.095 0.000 0.701 138 N CB -1.408 37.129 38.487 0.083 0.000 0.899 138 N HN 0.413 nan 8.380 nan 0.000 0.548 139 F N -1.123 118.866 119.950 0.066 0.000 2.556 139 F HA 0.848 5.375 4.527 0.001 0.000 0.327 139 F C -0.421 175.539 175.800 0.267 0.000 1.059 139 F CA -1.377 56.634 58.000 0.018 0.000 0.953 139 F CB 1.126 39.935 39.000 -0.318 0.000 1.227 139 F HN 0.033 nan 8.300 nan 0.000 0.478 140 Y N 2.417 122.926 120.300 0.347 0.000 2.480 140 Y HA 0.521 5.072 4.550 0.001 0.000 0.329 140 Y C -2.934 173.253 175.900 0.478 0.000 1.127 140 Y CA -2.228 56.100 58.100 0.379 0.000 1.037 140 Y CB 2.469 41.048 38.460 0.200 0.000 1.320 140 Y HN 0.538 nan 8.280 nan 0.000 0.446 141 P HA 0.237 nan 4.420 nan 0.000 0.297 141 P C 0.008 177.270 177.300 -0.064 0.000 1.303 141 P CA -0.049 62.574 63.100 -0.796 0.000 0.753 141 P CB 1.238 32.541 31.700 -0.661 0.000 1.281 142 R N -0.676 119.641 120.500 -0.305 0.000 2.153 142 R HA -0.012 4.329 4.340 0.001 0.000 0.218 142 R C 0.500 176.849 176.300 0.081 0.000 1.072 142 R CA 0.651 56.582 56.100 -0.282 0.000 0.990 142 R CB -0.084 29.724 30.300 -0.821 0.000 0.889 142 R HN 0.533 nan 8.270 nan 0.000 0.452 143 E N 0.395 120.579 120.200 -0.027 0.000 2.417 143 E HA 0.205 4.555 4.350 0.001 0.000 0.261 143 E C -0.971 175.649 176.600 0.033 0.000 1.000 143 E CA 0.170 56.555 56.400 -0.025 0.000 0.919 143 E CB 1.161 30.805 29.700 -0.092 0.000 0.955 143 E HN 0.284 nan 8.360 nan 0.000 0.455 144 A N 3.796 126.621 122.820 0.008 0.000 2.540 144 A HA 0.376 4.697 4.320 0.001 0.000 0.297 144 A C -1.045 176.498 177.584 -0.069 0.000 1.056 144 A CA -0.797 51.212 52.037 -0.046 0.000 0.700 144 A CB 1.434 20.301 19.000 -0.222 0.000 1.280 144 A HN 0.468 nan 8.150 nan 0.000 0.398 145 K N 1.343 121.692 120.400 -0.084 0.000 2.206 145 K HA 0.675 4.996 4.320 0.001 0.000 0.264 145 K C -1.290 175.243 176.600 -0.112 0.000 0.967 145 K CA -0.492 55.750 56.287 -0.076 0.000 0.844 145 K CB 1.901 34.362 32.500 -0.064 0.000 1.099 145 K HN 0.477 nan 8.250 nan 0.000 0.441 146 V N 4.097 123.948 119.914 -0.105 0.000 2.448 146 V HA 0.298 4.419 4.120 0.001 0.000 0.295 146 V C -0.726 175.276 176.094 -0.153 0.000 1.025 146 V CA -0.795 61.398 62.300 -0.178 0.000 0.859 146 V CB 1.690 33.400 31.823 -0.189 0.000 0.988 146 V HN 0.760 nan 8.190 nan 0.000 0.431 147 Q N 3.201 122.877 119.800 -0.206 0.000 2.340 147 Q HA 0.439 4.779 4.340 0.001 0.000 0.268 147 Q C -1.581 174.312 176.000 -0.178 0.000 1.031 147 Q CA -0.449 55.289 55.803 -0.108 0.000 0.804 147 Q CB 2.708 31.409 28.738 -0.062 0.000 1.286 147 Q HN 0.715 nan 8.270 nan 0.000 0.448 148 W N 2.333 123.635 121.300 0.003 0.000 2.417 148 W HA 0.422 5.083 4.660 0.002 0.000 0.317 148 W C -0.003 176.502 176.519 -0.022 0.000 1.121 148 W CA -0.390 56.961 57.345 0.010 0.000 1.208 148 W CB 1.182 30.664 29.460 0.037 0.000 1.253 148 W HN 0.199 nan 8.180 nan 0.000 0.533 149 K N 2.345 122.884 120.400 0.232 0.000 2.427 149 K HA 0.620 4.940 4.320 0.001 0.000 0.252 149 K C -1.487 175.102 176.600 -0.018 0.000 0.931 149 K CA -1.072 55.255 56.287 0.065 0.000 0.793 149 K CB 2.634 35.131 32.500 -0.006 0.000 1.211 149 K HN 0.132 nan 8.250 nan 0.000 0.426 150 V N 2.744 122.566 119.914 -0.155 0.000 2.444 150 V HA 0.104 4.224 4.120 0.001 0.000 0.294 150 V C -0.410 175.440 176.094 -0.406 0.000 1.022 150 V CA -0.638 61.422 62.300 -0.400 0.000 0.850 150 V CB 1.413 32.938 31.823 -0.496 0.000 0.992 150 V HN 0.851 nan 8.190 nan 0.000 0.426 151 D N 4.189 124.354 120.400 -0.391 0.000 2.702 151 D HA -0.250 4.391 4.640 0.001 0.000 0.233 151 D C 0.999 177.204 176.300 -0.158 0.000 1.164 151 D CA 1.478 55.340 54.000 -0.230 0.000 0.638 151 D CB -0.967 39.740 40.800 -0.155 0.000 1.041 151 D HN 0.972 nan 8.370 nan 0.000 0.422 152 N N -2.865 115.749 118.700 -0.144 0.000 2.936 152 N HA -0.258 4.483 4.740 0.001 0.000 0.236 152 N C 0.052 175.513 175.510 -0.082 0.000 0.930 152 N CA 0.803 53.797 53.050 -0.094 0.000 0.966 152 N CB -0.639 37.805 38.487 -0.072 0.000 1.090 152 N HN 0.439 nan 8.380 nan 0.000 0.592 153 A N 1.017 123.772 122.820 -0.108 0.000 2.289 153 A HA 0.538 4.859 4.320 0.001 0.000 0.298 153 A C 0.102 177.653 177.584 -0.055 0.000 1.208 153 A CA -0.358 51.629 52.037 -0.084 0.000 0.845 153 A CB 0.883 19.817 19.000 -0.111 0.000 1.125 153 A HN 0.247 nan 8.150 nan 0.000 0.517 154 L N 2.420 123.628 121.223 -0.024 0.000 2.455 154 L HA 0.190 4.531 4.340 0.001 0.000 0.272 154 L C 0.144 177.027 176.870 0.022 0.000 1.174 154 L CA 0.616 55.461 54.840 0.009 0.000 0.869 154 L CB 0.385 42.448 42.059 0.007 0.000 1.130 154 L HN 0.675 nan 8.230 nan 0.000 0.474 155 Q N 3.043 122.885 119.800 0.069 0.000 2.259 155 Q HA 0.424 4.764 4.340 0.001 0.000 0.246 155 Q C -0.699 175.345 176.000 0.074 0.000 0.920 155 Q CA -0.187 55.656 55.803 0.066 0.000 0.895 155 Q CB 1.647 30.444 28.738 0.098 0.000 1.220 155 Q HN 0.691 nan 8.270 nan 0.000 0.439 156 S N -0.647 115.080 115.700 0.044 0.000 2.619 156 S HA 0.532 5.003 4.470 0.001 0.000 0.280 156 S C 0.173 174.792 174.600 0.031 0.000 1.150 156 S CA 0.232 58.458 58.200 0.043 0.000 0.978 156 S CB 0.931 64.149 63.200 0.029 0.000 1.041 156 S HN 0.853 nan 8.310 nan 0.000 0.485 157 G N 3.683 112.506 108.800 0.038 0.000 2.258 157 G HA2 -0.254 3.707 3.960 0.001 0.000 0.274 157 G HA3 -0.254 3.707 3.960 0.001 0.000 0.274 157 G C 0.028 174.937 174.900 0.014 0.000 1.021 157 G CA 0.701 45.817 45.100 0.027 0.000 0.798 157 G HN 1.013 nan 8.290 nan 0.000 0.507 158 N N -0.797 117.904 118.700 0.002 0.000 2.377 158 N HA 0.334 5.075 4.740 0.001 0.000 0.259 158 N C 0.025 175.494 175.510 -0.067 0.000 1.332 158 N CA 0.412 53.445 53.050 -0.029 0.000 0.877 158 N CB 0.205 38.670 38.487 -0.038 0.000 1.299 158 N HN 0.856 nan 8.380 nan 0.000 0.501 159 S N -1.041 114.646 115.700 -0.022 0.000 2.569 159 S HA 0.670 5.141 4.470 0.001 0.000 0.280 159 S C -0.866 173.771 174.600 0.061 0.000 1.111 159 S CA -0.611 57.582 58.200 -0.011 0.000 0.887 159 S CB 2.604 65.834 63.200 0.051 0.000 1.095 159 S HN 0.148 nan 8.310 nan 0.000 0.476 160 Q N 0.179 120.028 119.800 0.081 0.000 2.451 160 Q HA 0.639 4.980 4.340 0.001 0.000 0.281 160 Q C -1.477 174.601 176.000 0.130 0.000 1.099 160 Q CA -0.739 55.118 55.803 0.090 0.000 0.806 160 Q CB 2.617 31.389 28.738 0.056 0.000 1.419 160 Q HN 0.833 nan 8.270 nan 0.000 0.427 161 E N 0.149 120.417 120.200 0.113 0.000 2.356 161 E HA 0.619 4.970 4.350 0.001 0.000 0.275 161 E C -1.890 174.771 176.600 0.101 0.000 0.904 161 E CA -0.367 56.109 56.400 0.125 0.000 0.757 161 E CB 2.310 32.082 29.700 0.120 0.000 1.232 161 E HN 0.364 nan 8.360 nan 0.000 0.442 162 S N 1.947 117.713 115.700 0.110 0.000 2.543 162 S HA 0.481 4.951 4.470 0.001 0.000 0.273 162 S C -2.008 172.661 174.600 0.114 0.000 1.152 162 S CA -0.608 57.649 58.200 0.096 0.000 0.910 162 S CB 1.687 64.937 63.200 0.084 0.000 1.105 162 S HN 0.332 nan 8.310 nan 0.000 0.465 163 V N 4.505 124.483 119.914 0.107 0.000 2.735 163 V HA 0.851 4.971 4.120 0.001 0.000 0.310 163 V C 0.225 176.388 176.094 0.115 0.000 1.061 163 V CA -0.009 62.368 62.300 0.130 0.000 0.913 163 V CB 1.971 33.869 31.823 0.124 0.000 1.005 163 V HN 1.129 nan 8.190 nan 0.000 0.428 164 T N 3.049 117.677 114.554 0.124 0.000 2.816 164 T HA 0.479 4.829 4.350 0.001 0.000 0.282 164 T C 0.111 174.892 174.700 0.135 0.000 0.993 164 T CA -0.555 61.598 62.100 0.088 0.000 0.994 164 T CB 0.754 69.648 68.868 0.042 0.000 1.025 164 T HN 0.784 nan 8.240 nan 0.000 0.529 165 E N 0.525 120.763 120.200 0.063 0.000 2.371 165 E HA 0.066 4.416 4.350 0.001 0.000 0.257 165 E C 0.117 176.670 176.600 -0.078 0.000 1.134 165 E CA -0.453 55.982 56.400 0.059 0.000 0.919 165 E CB 0.571 30.271 29.700 0.000 0.000 1.025 165 E HN 0.654 nan 8.360 nan 0.000 0.438 166 Q N 1.828 121.509 119.800 -0.199 0.000 2.300 166 Q HA -0.095 4.246 4.340 0.001 0.000 0.280 166 Q C -0.227 175.590 176.000 -0.306 0.000 1.033 166 Q CA 0.111 55.572 55.803 -0.570 0.000 0.903 166 Q CB 0.521 28.958 28.738 -0.502 0.000 1.195 166 Q HN 0.364 nan 8.270 nan 0.000 0.386 167 D N 1.860 122.076 120.400 -0.307 0.000 2.458 167 D HA -0.062 4.579 4.640 0.001 0.000 0.243 167 D C 0.624 176.834 176.300 -0.151 0.000 1.146 167 D CA 0.350 54.241 54.000 -0.181 0.000 0.877 167 D CB 1.003 41.709 40.800 -0.156 0.000 1.176 167 D HN 0.706 nan 8.370 nan 0.000 0.461 168 S N 3.171 118.807 115.700 -0.106 0.000 2.555 168 S HA -0.054 4.417 4.470 0.001 0.000 0.230 168 S C 1.291 175.848 174.600 -0.072 0.000 0.978 168 S CA 0.559 58.710 58.200 -0.081 0.000 0.934 168 S CB 0.325 63.490 63.200 -0.059 0.000 0.766 168 S HN 0.470 nan 8.310 nan 0.000 0.533 169 K N 1.068 121.422 120.400 -0.077 0.000 2.266 169 K HA 0.095 4.415 4.320 0.001 0.000 0.209 169 K C 1.237 177.793 176.600 -0.073 0.000 1.065 169 K CA 0.945 57.194 56.287 -0.063 0.000 0.946 169 K CB 0.009 32.479 32.500 -0.050 0.000 1.069 169 K HN 0.441 nan 8.250 nan 0.000 0.472 170 D N -0.509 119.842 120.400 -0.082 0.000 2.339 170 D HA 0.048 4.689 4.640 0.001 0.000 0.217 170 D C -0.124 176.101 176.300 -0.125 0.000 1.050 170 D CA 0.171 54.120 54.000 -0.084 0.000 0.856 170 D CB 0.492 41.257 40.800 -0.058 0.000 0.922 170 D HN -0.041 nan 8.370 nan 0.000 0.518 171 S N -1.048 114.557 115.700 -0.159 0.000 3.476 171 S HA -0.181 4.290 4.470 0.001 0.000 0.309 171 S C 0.511 174.956 174.600 -0.258 0.000 1.222 171 S CA 1.049 59.115 58.200 -0.223 0.000 0.922 171 S CB -2.582 60.471 63.200 -0.245 0.000 1.023 171 S HN 0.847 nan 8.310 nan 0.000 0.591 172 T N -1.157 113.256 114.554 -0.235 0.000 2.944 172 T HA 0.750 5.100 4.350 0.001 0.000 0.284 172 T C -0.285 174.142 174.700 -0.455 0.000 1.010 172 T CA -0.627 61.346 62.100 -0.211 0.000 1.025 172 T CB 1.062 69.875 68.868 -0.092 0.000 1.079 172 T HN 0.166 nan 8.240 nan 0.000 0.516 173 Y N -0.483 119.590 120.300 -0.379 0.000 2.528 173 Y HA 0.659 5.210 4.550 0.001 0.000 0.335 173 Y C 0.650 176.165 175.900 -0.640 0.000 1.093 173 Y CA -0.824 56.959 58.100 -0.528 0.000 1.134 173 Y CB 2.418 40.450 38.460 -0.713 0.000 1.253 173 Y HN 0.737 nan 8.280 nan 0.000 0.478 174 S N 1.684 117.324 115.700 -0.101 0.000 2.570 174 S HA 0.716 5.186 4.470 0.001 0.000 0.286 174 S C -1.715 173.050 174.600 0.275 0.000 1.099 174 S CA -0.775 57.506 58.200 0.135 0.000 0.913 174 S CB 1.775 65.046 63.200 0.118 0.000 1.085 174 S HN 0.565 nan 8.310 nan 0.000 0.480 175 L N 1.626 123.094 121.223 0.408 0.000 2.422 175 L HA 0.808 5.149 4.340 0.001 0.000 0.264 175 L C -0.933 176.071 176.870 0.224 0.000 0.984 175 L CA -0.149 54.876 54.840 0.308 0.000 0.819 175 L CB 2.098 44.369 42.059 0.354 0.000 1.330 175 L HN 0.666 nan 8.230 nan 0.000 0.410 176 S N 2.405 118.215 115.700 0.183 0.000 2.532 176 S HA 0.707 5.177 4.470 0.001 0.000 0.299 176 S C -1.189 173.527 174.600 0.193 0.000 1.105 176 S CA -0.374 57.935 58.200 0.183 0.000 1.018 176 S CB 1.707 64.994 63.200 0.144 0.000 1.021 176 S HN 0.692 nan 8.310 nan 0.000 0.483 177 S N 2.847 118.701 115.700 0.256 0.000 2.521 177 S HA 0.750 5.220 4.470 0.001 0.000 0.295 177 S C -1.076 173.788 174.600 0.440 0.000 1.098 177 S CA -0.366 58.039 58.200 0.343 0.000 0.999 177 S CB 1.550 64.986 63.200 0.393 0.000 1.034 177 S HN 0.739 nan 8.310 nan 0.000 0.483 178 T N 4.414 119.139 114.554 0.284 0.000 2.812 178 T HA 0.487 4.838 4.350 0.001 0.000 0.282 178 T C -1.059 173.565 174.700 -0.126 0.000 0.990 178 T CA -0.386 61.778 62.100 0.107 0.000 0.960 178 T CB 1.124 70.017 68.868 0.042 0.000 0.948 178 T HN 0.533 nan 8.240 nan 0.000 0.438 179 L N 3.810 124.746 121.223 -0.478 0.000 2.282 179 L HA 0.614 4.954 4.340 0.001 0.000 0.288 179 L C -0.284 176.382 176.870 -0.340 0.000 1.033 179 L CA 0.167 54.602 54.840 -0.675 0.000 0.807 179 L CB 1.219 42.448 42.059 -1.383 0.000 1.209 179 L HN 0.587 nan 8.230 nan 0.000 0.423 180 T N 6.836 121.265 114.554 -0.210 0.000 2.779 180 T HA 0.719 5.069 4.350 0.001 0.000 0.280 180 T C -0.522 174.131 174.700 -0.078 0.000 0.987 180 T CA -0.367 61.658 62.100 -0.125 0.000 0.966 180 T CB 0.754 69.573 68.868 -0.082 0.000 0.933 180 T HN 0.552 nan 8.240 nan 0.000 0.442 181 L N 0.460 121.657 121.223 -0.044 0.000 2.359 181 L HA 0.821 5.161 4.340 0.001 0.000 0.256 181 L C 0.295 177.182 176.870 0.029 0.000 1.026 181 L CA -1.455 53.399 54.840 0.024 0.000 0.828 181 L CB 1.569 43.693 42.059 0.108 0.000 1.406 181 L HN 0.567 nan 8.230 nan 0.000 0.413 182 S N -0.888 114.845 115.700 0.056 0.000 2.593 182 S HA 0.185 4.656 4.470 0.001 0.000 0.269 182 S C 0.784 175.439 174.600 0.092 0.000 1.334 182 S CA -0.348 57.882 58.200 0.050 0.000 1.015 182 S CB 1.387 64.616 63.200 0.048 0.000 0.912 182 S HN 0.857 nan 8.310 nan 0.000 0.541 183 K N 1.196 121.638 120.400 0.070 0.000 2.020 183 K HA -0.196 4.124 4.320 0.001 0.000 0.212 183 K C 2.287 178.978 176.600 0.152 0.000 1.050 183 K CA 1.527 57.883 56.287 0.116 0.000 0.929 183 K CB -0.958 31.583 32.500 0.068 0.000 0.714 183 K HN 0.803 nan 8.250 nan 0.000 0.443 184 A N 1.543 124.418 122.820 0.093 0.000 1.908 184 A HA -0.221 4.100 4.320 0.001 0.000 0.218 184 A C 1.714 179.342 177.584 0.073 0.000 1.181 184 A CA 2.230 54.307 52.037 0.067 0.000 0.627 184 A CB -0.634 18.390 19.000 0.041 0.000 0.818 184 A HN 0.424 nan 8.150 nan 0.000 0.445 185 D N -2.128 118.338 120.400 0.109 0.000 2.149 185 D HA -0.104 4.537 4.640 0.001 0.000 0.201 185 D C 1.631 178.074 176.300 0.239 0.000 0.972 185 D CA 1.222 55.306 54.000 0.140 0.000 0.835 185 D CB -0.403 40.496 40.800 0.165 0.000 0.966 185 D HN 0.599 nan 8.370 nan 0.000 0.476 186 Y N 1.915 122.304 120.300 0.148 0.000 2.274 186 Y HA -0.133 4.418 4.550 0.000 0.000 0.290 186 Y C 1.741 177.758 175.900 0.196 0.000 1.145 186 Y CA 1.298 59.525 58.100 0.211 0.000 1.203 186 Y CB 0.142 38.644 38.460 0.069 0.000 0.984 186 Y HN -0.086 nan 8.280 nan 0.000 0.533 187 E N 0.075 120.294 120.200 0.032 0.000 2.427 187 E HA -0.107 4.244 4.350 0.001 0.000 0.196 187 E C 1.449 177.974 176.600 -0.124 0.000 1.028 187 E CA 0.623 56.979 56.400 -0.073 0.000 0.864 187 E CB -0.021 29.682 29.700 0.005 0.000 0.813 187 E HN 0.564 nan 8.360 nan 0.000 0.514 188 K N 0.020 120.304 120.400 -0.194 0.000 2.393 188 K HA 0.054 4.375 4.320 0.001 0.000 0.193 188 K C 0.299 176.549 176.600 -0.584 0.000 1.026 188 K CA 0.368 56.418 56.287 -0.394 0.000 1.064 188 K CB 0.406 32.592 32.500 -0.525 0.000 0.833 188 K HN 0.075 nan 8.250 nan 0.000 0.521 189 H N -0.681 118.349 119.070 -0.066 0.000 2.768 189 H HA 0.202 4.758 4.556 0.001 0.000 0.371 189 H C 0.183 175.425 175.328 -0.143 0.000 1.151 189 H CA -0.577 55.383 56.048 -0.147 0.000 1.165 189 H CB 2.261 31.864 29.762 -0.266 0.000 1.722 189 H HN -0.193 nan 8.280 nan 0.000 0.543 190 K N 1.087 121.457 120.400 -0.050 0.000 2.121 190 K HA 0.165 4.486 4.320 0.001 0.000 0.203 190 K C -0.008 176.534 176.600 -0.097 0.000 1.041 190 K CA 0.465 56.731 56.287 -0.036 0.000 0.969 190 K CB 0.609 33.089 32.500 -0.034 0.000 0.799 190 K HN 0.195 nan 8.250 nan 0.000 0.456 191 V N 2.482 122.235 119.914 -0.269 0.000 2.370 191 V HA 0.224 4.345 4.120 0.001 0.000 0.279 191 V C -1.177 174.599 176.094 -0.530 0.000 1.029 191 V CA -0.628 61.499 62.300 -0.287 0.000 0.870 191 V CB 0.643 32.355 31.823 -0.185 0.000 0.984 191 V HN 0.121 nan 8.190 nan 0.000 0.451 192 Y N 3.104 123.150 120.300 -0.424 0.000 2.328 192 Y HA 0.740 5.290 4.550 0.001 0.000 0.333 192 Y C 0.375 176.166 175.900 -0.181 0.000 0.958 192 Y CA -0.428 57.475 58.100 -0.327 0.000 1.167 192 Y CB 1.915 40.042 38.460 -0.555 0.000 1.151 192 Y HN 0.727 nan 8.280 nan 0.000 0.470 193 A N 2.008 124.897 122.820 0.114 0.000 2.374 193 A HA 0.681 5.002 4.320 0.001 0.000 0.317 193 A C -1.324 176.286 177.584 0.044 0.000 1.094 193 A CA -0.738 51.337 52.037 0.064 0.000 0.765 193 A CB 1.083 20.070 19.000 -0.023 0.000 1.268 193 A HN 0.849 nan 8.150 nan 0.000 0.438 194 c N 1.984 120.478 118.600 -0.175 0.000 2.281 194 c HA 0.724 5.294 4.570 0.001 0.000 0.323 194 c C -0.233 173.647 174.090 -0.349 0.000 1.270 194 c CA -0.313 55.682 56.329 -0.557 0.000 1.559 194 c CB -0.396 41.732 42.510 -0.637 0.000 2.239 194 c HN 0.922 nan 8.230 nan 0.000 0.488 195 E N 4.370 124.372 120.200 -0.330 0.000 2.158 195 E HA 0.677 5.028 4.350 0.001 0.000 0.271 195 E C -1.511 174.962 176.600 -0.212 0.000 0.911 195 E CA -0.454 55.820 56.400 -0.210 0.000 0.767 195 E CB 1.664 31.280 29.700 -0.141 0.000 1.120 195 E HN 0.615 nan 8.360 nan 0.000 0.405 196 V N 4.105 123.912 119.914 -0.179 0.000 2.483 196 V HA 0.350 4.470 4.120 0.001 0.000 0.297 196 V C -0.211 175.808 176.094 -0.125 0.000 1.027 196 V CA -0.696 61.499 62.300 -0.175 0.000 0.855 196 V CB 1.688 33.389 31.823 -0.205 0.000 0.995 196 V HN 0.853 nan 8.190 nan 0.000 0.424 197 T N 1.303 115.795 114.554 -0.103 0.000 2.823 197 T HA 0.724 5.075 4.350 0.001 0.000 0.279 197 T C -0.761 173.924 174.700 -0.024 0.000 0.998 197 T CA -0.593 61.469 62.100 -0.063 0.000 0.994 197 T CB 1.826 70.656 68.868 -0.062 0.000 0.960 197 T HN 0.795 nan 8.240 nan 0.000 0.448 198 H N 1.195 120.191 119.070 -0.123 0.000 3.064 198 H HA 0.241 4.797 4.556 0.001 0.000 0.352 198 H C 0.386 175.677 175.328 -0.061 0.000 1.260 198 H CA -0.486 55.492 56.048 -0.117 0.000 1.160 198 H CB 2.429 32.087 29.762 -0.173 0.000 1.879 198 H HN 0.820 nan 8.280 nan 0.000 0.544 199 Q N 2.162 121.642 119.800 -0.533 0.000 2.181 199 Q HA -0.083 4.258 4.340 0.001 0.000 0.205 199 Q C 1.448 177.419 176.000 -0.048 0.000 0.980 199 Q CA 1.937 57.578 55.803 -0.270 0.000 0.862 199 Q CB -0.211 28.329 28.738 -0.331 0.000 0.905 199 Q HN 0.823 nan 8.270 nan 0.000 0.429 200 G N 0.089 108.989 108.800 0.166 0.000 2.598 200 G HA2 0.043 4.003 3.960 0.001 0.000 0.215 200 G HA3 0.043 4.003 3.960 0.001 0.000 0.215 200 G C 0.343 175.326 174.900 0.139 0.000 1.131 200 G CA -0.049 45.191 45.100 0.233 0.000 0.785 200 G HN 0.171 nan 8.290 nan 0.000 0.539 201 L N 1.235 122.526 121.223 0.113 0.000 2.295 201 L HA 0.259 4.600 4.340 0.001 0.000 0.285 201 L C 1.473 178.351 176.870 0.014 0.000 1.035 201 L CA -0.549 54.316 54.840 0.042 0.000 0.806 201 L CB 2.076 44.146 42.059 0.018 0.000 1.214 201 L HN 0.118 nan 8.230 nan 0.000 0.426 202 S N -0.094 115.609 115.700 0.003 0.000 2.527 202 S HA 0.050 4.521 4.470 0.001 0.000 0.222 202 S C 0.560 175.151 174.600 -0.015 0.000 0.985 202 S CA 0.205 58.402 58.200 -0.006 0.000 0.921 202 S CB -0.093 63.105 63.200 -0.004 0.000 0.772 202 S HN 0.713 nan 8.310 nan 0.000 0.529 203 S N 0.099 115.787 115.700 -0.020 0.000 2.552 203 S HA 0.617 5.088 4.470 0.001 0.000 0.272 203 S C -3.567 171.011 174.600 -0.037 0.000 1.150 203 S CA -1.335 56.848 58.200 -0.028 0.000 0.849 203 S CB 0.607 63.790 63.200 -0.027 0.000 1.113 203 S HN 0.016 nan 8.310 nan 0.000 0.458 204 P HA 0.320 nan 4.420 nan 0.000 0.269 204 P C -0.935 176.323 177.300 -0.069 0.000 1.209 204 P CA -0.439 62.626 63.100 -0.060 0.000 0.776 204 P CB 0.433 32.094 31.700 -0.065 0.000 0.876 205 V N 3.298 123.160 119.914 -0.087 0.000 2.439 205 V HA 0.307 4.428 4.120 0.001 0.000 0.282 205 V C 0.357 176.382 176.094 -0.116 0.000 1.039 205 V CA 0.034 62.274 62.300 -0.099 0.000 0.913 205 V CB 1.513 33.267 31.823 -0.117 0.000 0.983 205 V HN 0.550 nan 8.190 nan 0.000 0.460 206 T N 5.663 120.155 114.554 -0.103 0.000 2.797 206 T HA 0.498 4.849 4.350 0.001 0.000 0.279 206 T C -0.470 174.171 174.700 -0.098 0.000 0.991 206 T CA -0.795 61.242 62.100 -0.106 0.000 0.979 206 T CB 1.128 69.947 68.868 -0.082 0.000 0.943 206 T HN 0.416 nan 8.240 nan 0.000 0.444 207 K N 2.354 122.693 120.400 -0.103 0.000 2.270 207 K HA 0.754 5.075 4.320 0.001 0.000 0.255 207 K C -0.437 176.162 176.600 -0.002 0.000 0.936 207 K CA -0.689 55.560 56.287 -0.064 0.000 0.809 207 K CB 2.114 34.559 32.500 -0.093 0.000 1.131 207 K HN 0.825 nan 8.250 nan 0.000 0.427 208 S N 0.983 116.713 115.700 0.049 0.000 2.638 208 S HA 0.828 5.299 4.470 0.001 0.000 0.274 208 S C -0.870 173.850 174.600 0.200 0.000 1.157 208 S CA -0.942 57.306 58.200 0.081 0.000 0.826 208 S CB 1.274 64.471 63.200 -0.006 0.000 1.139 208 S HN 0.501 nan 8.310 nan 0.000 0.474 209 F N -1.060 118.974 119.950 0.140 0.000 2.662 209 F HA 0.770 5.298 4.527 0.001 0.000 0.312 209 F C -1.484 174.420 175.800 0.174 0.000 1.113 209 F CA -1.091 56.987 58.000 0.131 0.000 0.951 209 F CB 0.981 40.060 39.000 0.131 0.000 1.344 209 F HN 0.456 nan 8.300 nan 0.000 0.462 210 N N 1.864 120.737 118.700 0.288 0.000 2.424 210 N HA 0.268 5.008 4.740 0.001 0.000 0.271 210 N C -0.787 174.943 175.510 0.368 0.000 0.985 210 N CA -0.627 52.541 53.050 0.196 0.000 0.921 210 N CB 1.774 40.334 38.487 0.122 0.000 1.149 210 N HN 0.694 nan 8.380 nan 0.000 0.492 211 R N 1.094 121.795 120.500 0.335 0.000 2.523 211 R HA 0.049 4.390 4.340 0.001 0.000 0.281 211 R C 0.686 177.097 176.300 0.186 0.000 0.969 211 R CA 1.120 57.404 56.100 0.307 0.000 1.093 211 R CB -0.170 30.176 30.300 0.076 0.000 0.917 211 R HN 0.844 nan 8.270 nan 0.000 0.408 212 G N 2.981 111.890 108.800 0.182 0.000 2.246 212 G HA2 -0.281 3.680 3.960 0.001 0.000 0.273 212 G HA3 -0.281 3.680 3.960 0.001 0.000 0.273 212 G C -0.364 174.599 174.900 0.104 0.000 1.055 212 G CA 0.670 45.839 45.100 0.116 0.000 0.851 212 G HN 0.692 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 4.351 4.350 0.001 0.000 0.291 213 E CA 0.000 56.463 56.400 0.105 0.000 0.976 213 E CB 0.000 29.765 29.700 0.108 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440