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 2anu_1_F DATA FIRST_RESID 5 DATA SEQUENCE TEWLLCDFHV HTNXSDGHLP LGEVVDLFGK HGVDVVSITD HIVDRRTLEQ DATA SEQUENCE RKRNGEPLGA ITEDKFQDYL KRLWREQKRA WEEYGXILIP GVEITNNTDL DATA SEQUENCE YHIVAVDVKE YVDPSLPVEE IVEKLKEQNA LVIAAHPDRK XXXXXHLSWY DATA SEQUENCE LWANXERFKD TFDAWEIANR DDLFNSVGVK KYRYVANSDF HELWHVYSWK DATA SEQUENCE TLVKSEKNIE AIKEAIRKNT DVAIYLXRK 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.658 174.700 -0.070 0.000 1.109 5 T CA 0.000 62.051 62.100 -0.082 0.000 1.349 5 T CB 0.000 68.793 68.868 -0.125 0.000 0.612 6 E N 1.412 121.590 120.200 -0.037 0.000 2.254 6 E HA 0.707 5.057 4.350 0.001 0.000 0.258 6 E C -0.928 175.658 176.600 -0.023 0.000 1.033 6 E CA -1.183 55.236 56.400 0.031 0.000 0.893 6 E CB 0.866 30.617 29.700 0.085 0.000 1.204 6 E HN 0.700 nan 8.360 nan 0.000 0.425 7 W N 0.162 121.481 121.300 0.032 0.000 2.338 7 W HA 0.531 5.191 4.660 0.001 0.000 0.307 7 W C -0.161 176.367 176.519 0.015 0.000 1.167 7 W CA -0.209 57.155 57.345 0.032 0.000 1.208 7 W CB 0.788 30.268 29.460 0.033 0.000 1.228 7 W HN 0.422 nan 8.180 nan 0.000 0.499 8 L N 4.872 126.222 121.223 0.211 0.000 2.317 8 L HA 0.433 4.774 4.340 0.001 0.000 0.281 8 L C -0.358 176.572 176.870 0.099 0.000 1.024 8 L CA -1.347 53.566 54.840 0.121 0.000 0.810 8 L CB 1.062 43.171 42.059 0.084 0.000 1.240 8 L HN 0.175 nan 8.230 nan 0.000 0.427 9 L N 3.401 124.636 121.223 0.019 0.000 2.281 9 L HA 0.400 4.740 4.340 0.001 0.000 0.285 9 L C -0.760 176.080 176.870 -0.051 0.000 1.074 9 L CA 0.322 55.136 54.840 -0.042 0.000 0.817 9 L CB 0.524 42.505 42.059 -0.131 0.000 1.168 9 L HN 0.633 nan 8.230 nan 0.000 0.434 10 C N 3.445 122.693 119.300 -0.086 0.000 2.626 10 C HA 0.588 5.048 4.460 0.001 0.000 0.310 10 C C -0.712 174.073 174.990 -0.341 0.000 1.191 10 C CA -0.967 57.858 59.018 -0.321 0.000 1.517 10 C CB 1.657 29.058 27.740 -0.566 0.000 2.102 10 C HN 0.724 nan 8.230 nan 0.000 0.479 11 D N 0.573 120.718 120.400 -0.425 0.000 2.549 11 D HA 0.467 5.107 4.640 0.001 0.000 0.251 11 D C -0.583 175.511 176.300 -0.344 0.000 1.153 11 D CA -0.399 53.463 54.000 -0.230 0.000 0.861 11 D CB 0.853 41.677 40.800 0.040 0.000 1.207 11 D HN 0.428 nan 8.370 nan 0.000 0.543 12 F N 1.656 121.664 119.950 0.097 0.000 2.641 12 F HA 0.205 4.732 4.527 0.001 0.000 0.302 12 F C 0.723 176.576 175.800 0.087 0.000 1.098 12 F CA -0.165 57.874 58.000 0.065 0.000 1.318 12 F CB 0.144 39.195 39.000 0.084 0.000 1.035 12 F HN 0.455 nan 8.300 nan 0.000 0.551 13 H N 0.007 119.114 119.070 0.062 0.000 2.941 13 H HA 0.545 5.102 4.556 0.001 0.000 0.291 13 H C -1.964 173.291 175.328 -0.123 0.000 1.361 13 H CA -0.312 55.728 56.048 -0.014 0.000 1.606 13 H CB 0.623 30.455 29.762 0.117 0.000 1.848 13 H HN -0.150 nan 8.280 nan 0.000 0.601 14 V N 4.732 124.542 119.914 -0.173 0.000 2.808 14 V HA 0.320 4.441 4.120 0.001 0.000 0.308 14 V C -0.567 175.301 176.094 -0.376 0.000 1.099 14 V CA -0.813 61.343 62.300 -0.239 0.000 0.920 14 V CB 2.007 33.562 31.823 -0.446 0.000 1.014 14 V HN 0.702 nan 8.190 nan 0.000 0.425 15 H N 1.918 120.996 119.070 0.014 0.000 2.621 15 H HA 0.782 5.338 4.556 0.000 0.000 0.360 15 H C -0.191 175.176 175.328 0.066 0.000 1.163 15 H CA -0.305 55.704 56.048 -0.065 0.000 1.194 15 H CB 2.595 32.131 29.762 -0.377 0.000 1.649 15 H HN 0.807 nan 8.280 nan 0.000 0.532 16 T N -1.018 113.644 114.554 0.179 0.000 2.888 16 T HA 0.246 4.596 4.350 0.001 0.000 0.288 16 T C 0.442 175.222 174.700 0.133 0.000 1.063 16 T CA -1.146 61.046 62.100 0.153 0.000 1.010 16 T CB 1.560 70.494 68.868 0.109 0.000 1.214 16 T HN 0.660 nan 8.240 nan 0.000 0.533 20 D N 2.160 122.668 120.400 0.180 0.000 2.503 20 D HA 0.327 4.967 4.640 0.001 0.000 0.218 20 D C 0.858 177.292 176.300 0.222 0.000 1.183 20 D CA 0.481 54.579 54.000 0.163 0.000 0.827 20 D CB -0.073 40.807 40.800 0.132 0.000 1.034 20 D HN 0.728 nan 8.370 nan 0.000 0.510 21 G N -0.022 108.882 108.800 0.174 0.000 2.636 21 G HA2 0.054 4.014 3.960 0.001 0.000 0.246 21 G HA3 0.054 4.014 3.960 0.001 0.000 0.246 21 G C 0.322 175.324 174.900 0.170 0.000 1.216 21 G CA -0.280 44.921 45.100 0.168 0.000 0.854 21 G HN 0.251 nan 8.290 nan 0.000 0.572 22 H N -0.186 118.914 119.070 0.050 0.000 2.482 22 H HA 0.247 4.803 4.556 0.001 0.000 0.286 22 H C 0.924 176.280 175.328 0.045 0.000 1.017 22 H CA 0.530 56.590 56.048 0.019 0.000 1.322 22 H CB 0.044 29.765 29.762 -0.067 0.000 1.426 22 H HN 0.198 nan 8.280 nan 0.000 0.546 23 L N 1.533 122.826 121.223 0.117 0.000 2.334 23 L HA 0.407 4.747 4.340 0.001 0.000 0.272 23 L C -2.221 174.696 176.870 0.079 0.000 1.020 23 L CA -2.567 52.331 54.840 0.097 0.000 0.812 23 L CB 1.774 43.953 42.059 0.201 0.000 1.264 23 L HN 0.016 nan 8.230 nan 0.000 0.439 24 P HA -0.013 nan 4.420 nan 0.000 0.269 24 P C 0.542 177.873 177.300 0.052 0.000 1.209 24 P CA -0.360 62.766 63.100 0.042 0.000 0.776 24 P CB 0.738 32.456 31.700 0.030 0.000 0.876 25 L N 3.801 125.047 121.223 0.038 0.000 2.021 25 L HA -0.179 4.161 4.340 0.001 0.000 0.215 25 L C 2.302 179.182 176.870 0.017 0.000 1.074 25 L CA 2.856 57.708 54.840 0.019 0.000 0.760 25 L CB -1.671 40.389 42.059 0.001 0.000 0.889 25 L HN 0.547 nan 8.230 nan 0.000 0.433 26 G N -1.580 107.237 108.800 0.027 0.000 2.418 26 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 26 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 26 G C 1.488 176.420 174.900 0.053 0.000 1.158 26 G CA 0.820 45.944 45.100 0.040 0.000 0.771 26 G HN 0.541 nan 8.290 nan 0.000 0.545 27 E N -0.297 119.935 120.200 0.054 0.000 2.107 27 E HA -0.037 4.313 4.350 0.001 0.000 0.191 27 E C 2.762 179.396 176.600 0.057 0.000 0.982 27 E CA 0.626 57.064 56.400 0.064 0.000 0.809 27 E CB -0.017 29.727 29.700 0.073 0.000 0.756 27 E HN 0.282 nan 8.360 nan 0.000 0.459 28 V N 0.696 120.640 119.914 0.050 0.000 2.261 28 V HA -0.254 3.866 4.120 0.001 0.000 0.246 28 V C 2.310 178.416 176.094 0.019 0.000 1.047 28 V CA 1.400 63.704 62.300 0.007 0.000 1.015 28 V CB -0.428 31.372 31.823 -0.038 0.000 0.642 28 V HN 0.148 nan 8.190 nan 0.000 0.446 29 V N 0.252 120.160 119.914 -0.011 0.000 2.287 29 V HA -0.290 3.831 4.120 0.001 0.000 0.248 29 V C 2.327 178.399 176.094 -0.037 0.000 1.053 29 V CA 2.309 64.601 62.300 -0.013 0.000 1.027 29 V CB -0.725 31.113 31.823 0.025 0.000 0.646 29 V HN 0.584 nan 8.190 nan 0.000 0.447 30 D N -0.346 120.063 120.400 0.015 0.000 2.097 30 D HA -0.159 4.481 4.640 0.001 0.000 0.195 30 D C 2.024 178.232 176.300 -0.152 0.000 0.989 30 D CA 1.184 55.169 54.000 -0.024 0.000 0.827 30 D CB -0.351 40.514 40.800 0.108 0.000 0.966 30 D HN 0.297 nan 8.370 nan 0.000 0.456 31 L N 0.195 121.385 121.223 -0.055 0.000 1.978 31 L HA -0.223 4.117 4.340 0.001 0.000 0.218 31 L C 2.255 179.029 176.870 -0.159 0.000 1.075 31 L CA 1.676 56.469 54.840 -0.078 0.000 0.767 31 L CB -0.865 41.114 42.059 -0.133 0.000 0.890 31 L HN -0.066 nan 8.230 nan 0.000 0.434 32 F N -0.443 119.341 119.950 -0.275 0.000 2.134 32 F HA -0.065 4.463 4.527 0.001 0.000 0.299 32 F C 2.421 178.037 175.800 -0.307 0.000 1.097 32 F CA 1.458 59.294 58.000 -0.272 0.000 1.264 32 F CB -1.353 37.467 39.000 -0.300 0.000 1.001 32 F HN 0.197 nan 8.300 nan 0.000 0.479 33 G N -0.086 108.478 108.800 -0.392 0.000 2.459 33 G HA2 -0.260 3.700 3.960 0.001 0.000 0.217 33 G HA3 -0.260 3.700 3.960 0.001 0.000 0.217 33 G C 1.690 176.184 174.900 -0.677 0.000 1.183 33 G CA 0.792 45.343 45.100 -0.916 0.000 0.776 33 G HN 0.266 nan 8.290 nan 0.000 0.552 34 K N -0.511 119.549 120.400 -0.567 0.000 2.283 34 K HA -0.045 4.275 4.320 0.001 0.000 0.202 34 K C 1.935 178.385 176.600 -0.249 0.000 1.048 34 K CA 0.837 56.977 56.287 -0.246 0.000 0.948 34 K CB -0.121 32.279 32.500 -0.165 0.000 0.742 34 K HN 0.420 nan 8.250 nan 0.000 0.458 35 H N -0.790 118.160 119.070 -0.199 0.000 2.539 35 H HA 0.103 4.659 4.556 0.001 0.000 0.267 35 H C 0.870 176.137 175.328 -0.102 0.000 0.982 35 H CA 0.638 56.596 56.048 -0.150 0.000 1.146 35 H CB 0.526 30.137 29.762 -0.252 0.000 1.382 35 H HN 0.393 nan 8.280 nan 0.000 0.577 36 G N 0.440 109.222 108.800 -0.030 0.000 2.147 36 G HA2 -0.284 3.676 3.960 0.001 0.000 0.244 36 G HA3 -0.284 3.676 3.960 0.001 0.000 0.244 36 G C 0.036 174.934 174.900 -0.003 0.000 1.005 36 G CA 0.288 45.379 45.100 -0.015 0.000 0.713 36 G HN 0.249 nan 8.290 nan 0.000 0.515 37 V N 0.766 120.685 119.914 0.008 0.000 2.655 37 V HA 0.146 4.266 4.120 0.001 0.000 0.300 37 V C 1.373 177.479 176.094 0.019 0.000 1.044 37 V CA 0.614 62.932 62.300 0.030 0.000 1.095 37 V CB 1.250 33.152 31.823 0.132 0.000 0.952 37 V HN 0.360 nan 8.190 nan 0.000 0.485 38 D N 2.525 122.932 120.400 0.012 0.000 2.240 38 D HA 0.065 4.705 4.640 0.001 0.000 0.206 38 D C 0.097 176.424 176.300 0.044 0.000 0.963 38 D CA 1.135 55.158 54.000 0.038 0.000 0.863 38 D CB 0.886 41.713 40.800 0.044 0.000 0.973 38 D HN 0.369 nan 8.370 nan 0.000 0.501 39 V N 1.295 121.197 119.914 -0.020 0.000 2.668 39 V HA 0.343 4.463 4.120 0.001 0.000 0.304 39 V C -0.627 175.360 176.094 -0.178 0.000 1.071 39 V CA -0.825 61.440 62.300 -0.058 0.000 0.894 39 V CB 2.898 34.680 31.823 -0.069 0.000 1.008 39 V HN -0.188 nan 8.190 nan 0.000 0.425 40 V N 3.697 123.517 119.914 -0.156 0.000 2.709 40 V HA 0.766 4.886 4.120 0.001 0.000 0.308 40 V C -0.480 175.513 176.094 -0.169 0.000 1.062 40 V CA -0.006 62.132 62.300 -0.269 0.000 0.901 40 V CB 2.570 34.148 31.823 -0.407 0.000 1.003 40 V HN 0.910 nan 8.190 nan 0.000 0.425 41 S N 6.720 122.337 115.700 -0.139 0.000 2.449 41 S HA 0.637 5.107 4.470 0.001 0.000 0.310 41 S C -0.665 173.860 174.600 -0.124 0.000 1.096 41 S CA -0.724 57.455 58.200 -0.035 0.000 1.095 41 S CB 0.741 64.025 63.200 0.140 0.000 1.007 41 S HN 0.588 nan 8.310 nan 0.000 0.474 42 I N 5.166 125.662 120.570 -0.123 0.000 2.337 42 I HA 0.217 4.387 4.170 0.001 0.000 0.291 42 I C 0.939 177.042 176.117 -0.024 0.000 1.046 42 I CA -0.012 61.215 61.300 -0.123 0.000 1.324 42 I CB 0.386 38.315 38.000 -0.119 0.000 1.409 42 I HN 0.738 nan 8.210 nan 0.000 0.494 43 T N 1.094 115.597 114.554 -0.085 0.000 3.514 43 T HA 0.320 4.670 4.350 0.001 0.000 0.259 43 T C 0.011 174.634 174.700 -0.129 0.000 1.466 43 T CA -0.870 61.187 62.100 -0.073 0.000 1.562 43 T CB 0.064 68.854 68.868 -0.130 0.000 0.924 43 T HN 0.326 nan 8.240 nan 0.000 0.678 44 D N 2.075 122.505 120.400 0.049 0.000 2.368 44 D HA 0.100 4.741 4.640 0.001 0.000 0.240 44 D C 0.433 176.720 176.300 -0.021 0.000 1.169 44 D CA 0.017 54.050 54.000 0.054 0.000 0.906 44 D CB 0.616 41.410 40.800 -0.010 0.000 1.187 44 D HN 0.502 nan 8.370 nan 0.000 0.435 45 H N 0.764 119.893 119.070 0.099 0.000 2.683 45 H HA 0.277 4.833 4.556 0.000 0.000 0.339 45 H C 0.258 175.570 175.328 -0.027 0.000 1.081 45 H CA -0.059 56.010 56.048 0.034 0.000 1.432 45 H CB 0.911 30.673 29.762 -0.000 0.000 1.462 45 H HN 0.294 nan 8.280 nan 0.000 0.557 46 I N -0.122 120.498 120.570 0.083 0.000 2.493 46 I HA 0.580 4.750 4.170 0.001 0.000 0.298 46 I C -0.722 175.393 176.117 -0.004 0.000 0.998 46 I CA -0.942 60.379 61.300 0.035 0.000 1.137 46 I CB 1.925 39.887 38.000 -0.064 0.000 1.310 46 I HN 0.099 nan 8.210 nan 0.000 0.445 47 V N 4.348 124.265 119.914 0.004 0.000 2.823 47 V HA 0.279 4.400 4.120 0.001 0.000 0.312 47 V C -0.502 175.576 176.094 -0.027 0.000 1.072 47 V CA -0.652 61.625 62.300 -0.038 0.000 0.937 47 V CB 2.107 33.904 31.823 -0.044 0.000 1.013 47 V HN 0.977 nan 8.190 nan 0.000 0.430 48 D N 3.498 123.862 120.400 -0.060 0.000 2.423 48 D HA -0.028 4.612 4.640 0.001 0.000 0.238 48 D C 0.869 177.158 176.300 -0.018 0.000 1.142 48 D CA -0.338 53.636 54.000 -0.043 0.000 0.884 48 D CB 1.418 42.172 40.800 -0.078 0.000 1.199 48 D HN 0.506 nan 8.370 nan 0.000 0.438 49 R N 1.542 122.043 120.500 0.002 0.000 2.096 49 R HA -0.164 4.176 4.340 0.001 0.000 0.235 49 R C 2.490 178.784 176.300 -0.011 0.000 1.127 49 R CA 1.186 57.288 56.100 0.004 0.000 0.968 49 R CB -0.081 30.226 30.300 0.012 0.000 0.861 49 R HN 0.562 nan 8.270 nan 0.000 0.440 50 R N -0.554 119.934 120.500 -0.019 0.000 2.096 50 R HA -0.132 4.208 4.340 0.001 0.000 0.240 50 R C 1.760 178.042 176.300 -0.029 0.000 1.139 50 R CA 2.326 58.411 56.100 -0.025 0.000 0.952 50 R CB -0.393 29.888 30.300 -0.032 0.000 0.854 50 R HN 0.218 nan 8.270 nan 0.000 0.436 51 T N 1.353 115.884 114.554 -0.038 0.000 2.746 51 T HA -0.107 4.243 4.350 0.001 0.000 0.267 51 T C 1.761 176.443 174.700 -0.031 0.000 1.039 51 T CA 1.224 63.299 62.100 -0.041 0.000 1.142 51 T CB -0.118 68.717 68.868 -0.055 0.000 0.866 51 T HN 0.169 nan 8.240 nan 0.000 0.444 52 L N 0.635 121.843 121.223 -0.024 0.000 2.012 52 L HA -0.141 4.199 4.340 0.001 0.000 0.210 52 L C 2.759 179.621 176.870 -0.014 0.000 1.073 52 L CA 1.629 56.460 54.840 -0.016 0.000 0.748 52 L CB -0.507 41.548 42.059 -0.006 0.000 0.891 52 L HN 0.377 nan 8.230 nan 0.000 0.431 53 E N -0.671 119.521 120.200 -0.013 0.000 2.077 53 E HA -0.290 4.060 4.350 0.001 0.000 0.193 53 E C 2.138 178.730 176.600 -0.013 0.000 0.989 53 E CA 1.048 57.441 56.400 -0.012 0.000 0.800 53 E CB -0.068 29.625 29.700 -0.012 0.000 0.746 53 E HN 0.441 nan 8.360 nan 0.000 0.452 54 Q N 1.053 120.843 119.800 -0.016 0.000 2.084 54 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 54 Q C 2.076 178.068 176.000 -0.014 0.000 0.978 54 Q CA 1.345 57.139 55.803 -0.017 0.000 0.844 54 Q CB 0.050 28.775 28.738 -0.022 0.000 0.898 54 Q HN 0.187 nan 8.270 nan 0.000 0.426 55 R N -0.173 120.318 120.500 -0.016 0.000 2.092 55 R HA -0.111 4.229 4.340 0.001 0.000 0.231 55 R C 2.605 178.900 176.300 -0.008 0.000 1.119 55 R CA 1.509 57.602 56.100 -0.013 0.000 0.970 55 R CB -0.208 30.082 30.300 -0.016 0.000 0.864 55 R HN -0.023 nan 8.270 nan 0.000 0.440 56 K N 0.402 120.797 120.400 -0.008 0.000 2.097 56 K HA -0.122 4.198 4.320 0.001 0.000 0.206 56 K C 2.308 178.904 176.600 -0.005 0.000 1.049 56 K CA 1.412 57.695 56.287 -0.006 0.000 0.933 56 K CB -0.202 32.294 32.500 -0.006 0.000 0.717 56 K HN 0.140 nan 8.250 nan 0.000 0.442 57 R N 0.719 121.215 120.500 -0.007 0.000 2.075 57 R HA 0.109 4.449 4.340 0.001 0.000 0.232 57 R C 1.889 178.186 176.300 -0.005 0.000 1.126 57 R CA 1.694 57.791 56.100 -0.006 0.000 0.963 57 R CB -1.061 29.235 30.300 -0.007 0.000 0.858 57 R HN 0.643 nan 8.270 nan 0.000 0.435 58 N N -0.355 118.342 118.700 -0.005 0.000 2.370 58 N HA 0.107 4.847 4.740 0.001 0.000 0.198 58 N C 0.905 176.414 175.510 -0.002 0.000 1.156 58 N CA 0.800 53.848 53.050 -0.004 0.000 0.839 58 N CB 0.384 38.868 38.487 -0.005 0.000 0.989 58 N HN 0.508 nan 8.380 nan 0.000 0.468 59 G N 1.071 109.870 108.800 -0.001 0.000 2.341 59 G HA2 -0.314 3.647 3.960 0.001 0.000 0.292 59 G HA3 -0.314 3.647 3.960 0.001 0.000 0.292 59 G C -0.188 174.713 174.900 0.002 0.000 1.021 59 G CA 0.392 45.492 45.100 0.001 0.000 0.905 59 G HN 0.414 nan 8.290 nan 0.000 0.508 60 E N 0.563 120.763 120.200 0.000 0.000 2.283 60 E HA 0.469 4.819 4.350 0.001 0.000 0.267 60 E C -1.848 174.753 176.600 0.002 0.000 1.045 60 E CA -1.870 54.530 56.400 0.002 0.000 0.884 60 E CB 1.168 30.867 29.700 -0.002 0.000 1.106 60 E HN 0.197 nan 8.360 nan 0.000 0.408 61 P HA -0.026 nan 4.420 nan 0.000 0.268 61 P C 0.446 177.746 177.300 0.001 0.000 1.204 61 P CA 0.260 63.364 63.100 0.007 0.000 0.768 61 P CB 0.751 32.460 31.700 0.014 0.000 0.842 62 L N 1.981 123.205 121.223 0.002 0.000 2.042 62 L HA -0.114 4.227 4.340 0.001 0.000 0.210 62 L C 1.850 178.715 176.870 -0.008 0.000 1.076 62 L CA 1.556 56.394 54.840 -0.003 0.000 0.749 62 L CB -1.347 40.714 42.059 0.003 0.000 0.893 62 L HN 0.752 nan 8.230 nan 0.000 0.432 63 G N 0.202 109.005 108.800 0.005 0.000 2.249 63 G HA2 -0.128 3.833 3.960 0.001 0.000 0.273 63 G HA3 -0.128 3.833 3.960 0.001 0.000 0.273 63 G C 0.063 174.977 174.900 0.025 0.000 1.036 63 G CA 0.392 45.500 45.100 0.013 0.000 0.824 63 G HN 0.757 nan 8.290 nan 0.000 0.504 64 A N -1.355 121.483 122.820 0.031 0.000 2.609 64 A HA 0.802 5.122 4.320 0.001 0.000 0.291 64 A C -0.610 176.987 177.584 0.021 0.000 1.096 64 A CA -0.751 51.313 52.037 0.046 0.000 0.684 64 A CB 1.033 20.055 19.000 0.036 0.000 1.282 64 A HN 0.772 nan 8.150 nan 0.000 0.412 65 I N 2.158 122.729 120.570 0.001 0.000 2.337 65 I HA 0.290 4.460 4.170 0.001 0.000 0.291 65 I C 1.160 177.338 176.117 0.103 0.000 1.046 65 I CA 0.271 61.574 61.300 0.005 0.000 1.324 65 I CB 1.431 39.342 38.000 -0.148 0.000 1.409 65 I HN 0.707 nan 8.210 nan 0.000 0.494 66 T N 1.017 115.610 114.554 0.065 0.000 2.900 66 T HA 0.052 4.403 4.350 0.001 0.000 0.307 66 T C 1.135 175.832 174.700 -0.006 0.000 1.065 66 T CA -0.485 61.634 62.100 0.033 0.000 1.105 66 T CB 0.870 69.736 68.868 -0.002 0.000 0.979 66 T HN 0.753 nan 8.240 nan 0.000 0.544 67 E N 0.940 121.001 120.200 -0.233 0.000 2.147 67 E HA -0.265 4.085 4.350 0.001 0.000 0.199 67 E C 1.047 177.498 176.600 -0.249 0.000 1.005 67 E CA 2.072 58.076 56.400 -0.659 0.000 0.810 67 E CB -0.220 28.914 29.700 -0.943 0.000 0.736 67 E HN 0.834 nan 8.360 nan 0.000 0.460 68 D N -0.303 120.022 120.400 -0.126 0.000 2.224 68 D HA -0.078 4.562 4.640 0.001 0.000 0.205 68 D C 1.172 177.480 176.300 0.013 0.000 0.965 68 D CA 0.809 54.778 54.000 -0.052 0.000 0.852 68 D CB 0.177 40.951 40.800 -0.044 0.000 0.947 68 D HN 0.068 nan 8.370 nan 0.000 0.494 69 K N -0.354 120.073 120.400 0.045 0.000 2.358 69 K HA 0.109 4.430 4.320 0.001 0.000 0.200 69 K C 0.929 177.603 176.600 0.123 0.000 1.030 69 K CA -0.304 56.022 56.287 0.065 0.000 1.097 69 K CB 0.195 32.723 32.500 0.047 0.000 0.862 69 K HN 0.138 nan 8.250 nan 0.000 0.534 70 F N 2.812 122.778 119.950 0.026 0.000 2.161 70 F HA -0.231 4.297 4.527 0.002 0.000 0.300 70 F C 2.380 178.250 175.800 0.117 0.000 1.089 70 F CA 1.733 59.800 58.000 0.111 0.000 1.282 70 F CB 0.204 39.302 39.000 0.162 0.000 1.010 70 F HN 0.014 nan 8.300 nan 0.000 0.485 71 Q N 0.416 120.264 119.800 0.079 0.000 2.123 71 Q HA -0.136 4.204 4.340 0.001 0.000 0.199 71 Q C 1.804 177.685 176.000 -0.198 0.000 0.966 71 Q CA 1.794 57.566 55.803 -0.052 0.000 0.845 71 Q CB -0.468 28.325 28.738 0.092 0.000 0.907 71 Q HN 0.327 nan 8.270 nan 0.000 0.439 72 D N -1.112 119.230 120.400 -0.096 0.000 2.144 72 D HA -0.181 4.460 4.640 0.001 0.000 0.199 72 D C 1.550 177.736 176.300 -0.190 0.000 0.984 72 D CA 1.079 55.012 54.000 -0.112 0.000 0.834 72 D CB -0.376 40.405 40.800 -0.031 0.000 0.955 72 D HN 0.365 nan 8.370 nan 0.000 0.465 73 Y N 1.498 121.611 120.300 -0.312 0.000 2.145 73 Y HA -0.158 4.392 4.550 0.000 0.000 0.286 73 Y C 2.099 177.666 175.900 -0.556 0.000 1.145 73 Y CA 1.362 59.244 58.100 -0.364 0.000 1.148 73 Y CB -0.534 37.728 38.460 -0.330 0.000 0.981 73 Y HN -0.092 nan 8.280 nan 0.000 0.507 74 L N 0.324 120.947 121.223 -1.000 0.000 2.127 74 L HA -0.245 4.095 4.340 0.001 0.000 0.211 74 L C 2.579 178.344 176.870 -1.842 0.000 1.089 74 L CA 1.874 55.867 54.840 -1.413 0.000 0.757 74 L CB -0.571 40.751 42.059 -1.229 0.000 0.899 74 L HN 0.213 nan 8.230 nan 0.000 0.434 75 K N -0.041 119.578 120.400 -1.302 0.000 2.097 75 K HA -0.134 4.187 4.320 0.001 0.000 0.205 75 K C 2.291 178.668 176.600 -0.373 0.000 1.050 75 K CA 1.019 56.871 56.287 -0.726 0.000 0.938 75 K CB 0.070 32.426 32.500 -0.240 0.000 0.718 75 K HN 0.184 nan 8.250 nan 0.000 0.442 76 R N 0.296 120.564 120.500 -0.387 0.000 2.081 76 R HA -0.109 4.231 4.340 0.001 0.000 0.235 76 R C 2.254 178.393 176.300 -0.268 0.000 1.131 76 R CA 1.267 57.217 56.100 -0.251 0.000 0.960 76 R CB -0.344 29.830 30.300 -0.211 0.000 0.856 76 R HN 0.236 nan 8.270 nan 0.000 0.436 77 L N -0.853 120.083 121.223 -0.478 0.000 2.093 77 L HA -0.156 4.185 4.340 0.001 0.000 0.208 77 L C 2.313 179.106 176.870 -0.128 0.000 1.085 77 L CA 0.888 55.503 54.840 -0.375 0.000 0.755 77 L CB -0.490 41.228 42.059 -0.569 0.000 0.904 77 L HN 0.300 nan 8.230 nan 0.000 0.435 78 W N 0.915 122.128 121.300 -0.145 0.000 2.381 78 W HA -0.082 4.577 4.660 -0.000 0.000 0.301 78 W C 2.720 179.202 176.519 -0.060 0.000 1.205 78 W CA 0.591 57.880 57.345 -0.092 0.000 1.285 78 W CB -0.931 28.478 29.460 -0.085 0.000 1.133 78 W HN 0.147 nan 8.180 nan 0.000 0.521 79 R N 0.076 120.678 120.500 0.170 0.000 2.096 79 R HA -0.133 4.208 4.340 0.001 0.000 0.235 79 R C 1.903 178.240 176.300 0.061 0.000 1.127 79 R CA 1.209 57.365 56.100 0.093 0.000 0.968 79 R CB -0.382 29.951 30.300 0.054 0.000 0.861 79 R HN 0.004 nan 8.270 nan 0.000 0.440 80 E N 1.021 121.238 120.200 0.028 0.000 2.150 80 E HA -0.177 4.174 4.350 0.001 0.000 0.193 80 E C 1.970 178.610 176.600 0.067 0.000 0.985 80 E CA 1.041 57.458 56.400 0.029 0.000 0.814 80 E CB -0.034 29.656 29.700 -0.015 0.000 0.752 80 E HN 0.423 nan 8.360 nan 0.000 0.466 81 Q N 0.401 120.249 119.800 0.081 0.000 2.152 81 Q HA -0.208 4.132 4.340 0.001 0.000 0.206 81 Q C 2.209 178.299 176.000 0.150 0.000 0.985 81 Q CA 1.567 57.437 55.803 0.111 0.000 0.863 81 Q CB -0.141 28.662 28.738 0.108 0.000 0.904 81 Q HN 0.138 nan 8.270 nan 0.000 0.422 82 K N 0.629 121.104 120.400 0.125 0.000 2.001 82 K HA -0.129 4.192 4.320 0.001 0.000 0.208 82 K C 2.174 178.857 176.600 0.139 0.000 1.048 82 K CA 0.767 57.135 56.287 0.135 0.000 0.932 82 K CB 0.049 32.602 32.500 0.089 0.000 0.715 82 K HN 0.030 nan 8.250 nan 0.000 0.437 83 R N 0.122 120.678 120.500 0.094 0.000 2.080 83 R HA -0.152 4.188 4.340 0.001 0.000 0.236 83 R C 2.320 178.670 176.300 0.084 0.000 1.137 83 R CA 1.520 57.657 56.100 0.063 0.000 0.943 83 R CB -0.503 29.831 30.300 0.056 0.000 0.846 83 R HN 0.309 nan 8.270 nan 0.000 0.431 84 A N 0.774 123.686 122.820 0.153 0.000 1.917 84 A HA -0.227 4.094 4.320 0.001 0.000 0.219 84 A C 1.948 179.657 177.584 0.209 0.000 1.182 84 A CA 1.415 53.588 52.037 0.226 0.000 0.633 84 A CB -1.011 18.100 19.000 0.185 0.000 0.819 84 A HN 0.691 nan 8.150 nan 0.000 0.448 85 W N 0.565 121.898 121.300 0.055 0.000 2.407 85 W HA -0.099 4.561 4.660 0.001 0.000 0.305 85 W C 1.842 178.362 176.519 0.002 0.000 1.196 85 W CA 1.667 59.033 57.345 0.035 0.000 1.311 85 W CB -0.251 29.220 29.460 0.019 0.000 1.135 85 W HN 0.531 nan 8.180 nan 0.000 0.514 86 E N 0.366 120.525 120.200 -0.068 0.000 2.051 86 E HA -0.244 4.107 4.350 0.001 0.000 0.192 86 E C 2.019 178.434 176.600 -0.309 0.000 0.991 86 E CA 1.741 58.040 56.400 -0.168 0.000 0.799 86 E CB -0.341 29.340 29.700 -0.032 0.000 0.748 86 E HN 0.366 nan 8.360 nan 0.000 0.449 87 E N -0.740 119.247 120.200 -0.355 0.000 2.107 87 E HA -0.122 4.229 4.350 0.001 0.000 0.191 87 E C 0.913 177.064 176.600 -0.750 0.000 0.982 87 E CA 0.891 56.913 56.400 -0.630 0.000 0.809 87 E CB 0.233 29.375 29.700 -0.931 0.000 0.756 87 E HN 0.328 nan 8.360 nan 0.000 0.459 88 Y N -1.013 119.162 120.300 -0.208 0.000 2.563 88 Y HA 0.292 4.843 4.550 0.000 0.000 0.250 88 Y C 0.898 176.607 175.900 -0.319 0.000 1.126 88 Y CA 0.140 58.122 58.100 -0.197 0.000 1.231 88 Y CB 0.926 39.326 38.460 -0.099 0.000 1.288 88 Y HN 0.009 nan 8.280 nan 0.000 0.537 92 L N 7.059 128.339 121.223 0.095 0.000 2.282 92 L HA 0.671 5.012 4.340 0.001 0.000 0.288 92 L C -0.875 176.018 176.870 0.038 0.000 1.033 92 L CA -0.346 54.513 54.840 0.032 0.000 0.807 92 L CB 1.193 43.265 42.059 0.022 0.000 1.209 92 L HN 0.445 nan 8.230 nan 0.000 0.423 93 I N 6.367 126.954 120.570 0.028 0.000 2.378 93 I HA 0.410 4.581 4.170 0.001 0.000 0.291 93 I C -2.227 173.905 176.117 0.025 0.000 0.992 93 I CA -2.286 59.047 61.300 0.055 0.000 1.154 93 I CB 1.655 39.716 38.000 0.102 0.000 1.315 93 I HN 0.452 nan 8.210 nan 0.000 0.448 94 P HA 0.206 nan 4.420 nan 0.000 0.271 94 P C -0.087 177.229 177.300 0.027 0.000 1.220 94 P CA 0.048 63.122 63.100 -0.043 0.000 0.768 94 P CB 0.925 32.595 31.700 -0.051 0.000 0.848 95 G N 0.859 109.684 108.800 0.042 0.000 2.921 95 G HA2 0.656 4.617 3.960 0.001 0.000 0.291 95 G HA3 0.656 4.617 3.960 0.001 0.000 0.291 95 G C -1.754 173.271 174.900 0.208 0.000 1.370 95 G CA -0.723 44.443 45.100 0.109 0.000 0.847 95 G HN 0.520 nan 8.290 nan 0.000 0.532 96 V N -0.897 119.109 119.914 0.152 0.000 3.000 96 V HA 0.616 4.737 4.120 0.001 0.000 0.300 96 V C -1.544 174.563 176.094 0.022 0.000 1.251 96 V CA -0.742 61.646 62.300 0.147 0.000 0.972 96 V CB 2.077 34.055 31.823 0.258 0.000 1.065 96 V HN 0.902 nan 8.190 nan 0.000 0.431 97 E N 5.463 125.648 120.200 -0.025 0.000 2.055 97 E HA 0.460 4.810 4.350 0.001 0.000 0.274 97 E C -0.748 175.843 176.600 -0.013 0.000 0.949 97 E CA -0.543 55.825 56.400 -0.054 0.000 0.775 97 E CB 0.941 30.586 29.700 -0.092 0.000 1.097 97 E HN 0.655 nan 8.360 nan 0.000 0.404 98 I N 4.516 125.072 120.570 -0.022 0.000 2.363 98 I HA 0.077 4.248 4.170 0.001 0.000 0.292 98 I C -0.199 175.896 176.117 -0.037 0.000 1.075 98 I CA 0.209 61.483 61.300 -0.044 0.000 1.333 98 I CB 0.994 38.971 38.000 -0.038 0.000 1.415 98 I HN 0.412 nan 8.210 nan 0.000 0.502 99 T N 5.066 119.561 114.554 -0.099 0.000 2.893 99 T HA 0.192 4.543 4.350 0.001 0.000 0.324 99 T C -0.050 174.522 174.700 -0.212 0.000 1.082 99 T CA -0.593 61.360 62.100 -0.244 0.000 0.983 99 T CB 0.251 68.993 68.868 -0.210 0.000 1.005 99 T HN 0.363 nan 8.240 nan 0.000 0.475 100 N N 2.991 121.527 118.700 -0.272 0.000 2.589 100 N HA 0.199 4.939 4.740 0.001 0.000 0.232 100 N C 0.310 175.686 175.510 -0.223 0.000 1.015 100 N CA -0.483 52.335 53.050 -0.387 0.000 0.931 100 N CB 0.618 38.552 38.487 -0.921 0.000 1.150 100 N HN 0.280 nan 8.380 nan 0.000 0.512 101 N N 1.206 119.838 118.700 -0.113 0.000 2.412 101 N HA 0.002 4.742 4.740 0.001 0.000 0.184 101 N C 1.001 176.435 175.510 -0.127 0.000 1.101 101 N CA 0.432 53.449 53.050 -0.054 0.000 0.881 101 N CB 0.388 38.866 38.487 -0.015 0.000 0.969 101 N HN 0.456 nan 8.380 nan 0.000 0.459 102 T N 0.056 114.522 114.554 -0.146 0.000 2.698 102 T HA -0.078 4.272 4.350 0.001 0.000 0.260 102 T C 1.207 175.816 174.700 -0.152 0.000 1.044 102 T CA 1.438 63.459 62.100 -0.131 0.000 1.149 102 T CB -0.179 68.625 68.868 -0.106 0.000 0.864 102 T HN 0.249 nan 8.240 nan 0.000 0.419 103 D N 0.201 120.490 120.400 -0.185 0.000 2.360 103 D HA 0.354 4.994 4.640 0.001 0.000 0.210 103 D C 0.657 176.905 176.300 -0.086 0.000 1.047 103 D CA -0.121 53.797 54.000 -0.137 0.000 0.854 103 D CB -0.156 40.602 40.800 -0.070 0.000 0.936 103 D HN 0.389 nan 8.370 nan 0.000 0.514 104 L N 0.322 121.440 121.223 -0.176 0.000 3.472 104 L HA -0.209 4.131 4.340 0.001 0.000 0.596 104 L C -1.135 175.929 176.870 0.323 0.000 1.310 104 L CA -0.109 54.628 54.840 -0.171 0.000 0.966 104 L CB -1.822 39.879 42.059 -0.596 0.000 1.626 104 L HN 0.541 nan 8.230 nan 0.000 0.865 105 Y N -2.143 118.403 120.300 0.409 0.000 2.470 105 Y HA 0.727 5.277 4.550 -0.000 0.000 0.341 105 Y C -0.109 176.128 175.900 0.561 0.000 1.021 105 Y CA -1.052 57.331 58.100 0.471 0.000 1.025 105 Y CB 1.102 39.766 38.460 0.340 0.000 1.266 105 Y HN 0.111 nan 8.280 nan 0.000 0.448 106 H N 4.742 124.039 119.070 0.377 0.000 2.587 106 H HA 0.599 5.155 4.556 0.001 0.000 0.325 106 H C -1.084 174.306 175.328 0.103 0.000 1.012 106 H CA -0.889 55.295 56.048 0.227 0.000 1.213 106 H CB 1.997 31.891 29.762 0.219 0.000 1.431 106 H HN 0.625 nan 8.280 nan 0.000 0.492 107 I N 4.151 124.823 120.570 0.170 0.000 2.382 107 I HA 0.159 4.329 4.170 0.001 0.000 0.286 107 I C -0.205 175.903 176.117 -0.014 0.000 1.002 107 I CA -0.880 60.450 61.300 0.050 0.000 1.135 107 I CB 1.976 40.057 38.000 0.135 0.000 1.288 107 I HN 0.245 nan 8.210 nan 0.000 0.448 108 V N 5.823 125.685 119.914 -0.088 0.000 2.432 108 V HA 0.552 4.673 4.120 0.001 0.000 0.275 108 V C 0.459 176.519 176.094 -0.056 0.000 1.043 108 V CA -0.312 61.918 62.300 -0.117 0.000 0.925 108 V CB 1.342 33.030 31.823 -0.225 0.000 0.985 108 V HN 0.824 nan 8.190 nan 0.000 0.466 109 A N 5.447 128.252 122.820 -0.025 0.000 2.318 109 A HA 0.796 5.116 4.320 0.001 0.000 0.317 109 A C -0.775 176.818 177.584 0.015 0.000 1.159 109 A CA -0.491 51.543 52.037 -0.005 0.000 0.799 109 A CB 1.387 20.396 19.000 0.015 0.000 1.194 109 A HN 0.606 nan 8.150 nan 0.000 0.479 110 V N 2.779 122.689 119.914 -0.006 0.000 2.398 110 V HA 0.459 4.579 4.120 0.001 0.000 0.286 110 V C -0.028 176.083 176.094 0.028 0.000 1.026 110 V CA 0.147 62.458 62.300 0.019 0.000 0.868 110 V CB 1.134 32.938 31.823 -0.032 0.000 0.982 110 V HN 1.082 nan 8.190 nan 0.000 0.443 111 D N 2.994 123.431 120.400 0.062 0.000 2.786 111 D HA -0.157 4.484 4.640 0.001 0.000 0.243 111 D C -0.610 175.744 176.300 0.089 0.000 1.084 111 D CA 0.792 54.834 54.000 0.070 0.000 0.731 111 D CB -0.592 40.235 40.800 0.044 0.000 1.079 111 D HN 0.372 nan 8.370 nan 0.000 0.435 112 V N 0.922 120.911 119.914 0.124 0.000 2.644 112 V HA 0.503 4.623 4.120 0.001 0.000 0.295 112 V C 1.205 177.437 176.094 0.229 0.000 1.053 112 V CA 0.296 62.700 62.300 0.173 0.000 0.987 112 V CB 1.738 33.702 31.823 0.234 0.000 1.006 112 V HN 0.263 nan 8.190 nan 0.000 0.472 113 K N 2.917 123.466 120.400 0.247 0.000 2.464 113 K HA 0.403 4.724 4.320 0.001 0.000 0.206 113 K C -0.255 176.564 176.600 0.366 0.000 1.186 113 K CA 0.149 56.612 56.287 0.293 0.000 0.990 113 K CB 0.747 33.370 32.500 0.204 0.000 1.003 113 K HN 0.744 nan 8.250 nan 0.000 0.562 114 E N -0.259 120.157 120.200 0.359 0.000 2.340 114 E HA 0.184 4.534 4.350 0.001 0.000 0.273 114 E C -1.590 175.109 176.600 0.166 0.000 0.891 114 E CA -1.091 55.510 56.400 0.335 0.000 0.757 114 E CB 1.760 31.570 29.700 0.184 0.000 1.231 114 E HN -0.005 nan 8.360 nan 0.000 0.439 115 Y N 1.919 122.089 120.300 -0.218 0.000 2.712 115 Y HA 0.152 4.702 4.550 -0.001 0.000 0.333 115 Y C -0.798 174.917 175.900 -0.308 0.000 1.225 115 Y CA 0.359 58.030 58.100 -0.715 0.000 1.499 115 Y CB 0.483 38.583 38.460 -0.599 0.000 1.288 115 Y HN 0.188 nan 8.280 nan 0.000 0.575 116 V N 6.365 125.822 119.914 -0.763 0.000 2.531 116 V HA 0.117 4.238 4.120 0.001 0.000 0.301 116 V C -0.698 174.990 176.094 -0.676 0.000 1.034 116 V CA -1.227 60.796 62.300 -0.461 0.000 0.865 116 V CB 1.667 33.336 31.823 -0.256 0.000 0.995 116 V HN 0.739 nan 8.190 nan 0.000 0.424 117 D N 6.739 126.964 120.400 -0.293 0.000 2.368 117 D HA 0.112 4.753 4.640 0.001 0.000 0.268 117 D C -1.490 174.733 176.300 -0.129 0.000 1.298 117 D CA -1.492 52.429 54.000 -0.133 0.000 0.938 117 D CB 1.641 42.466 40.800 0.042 0.000 1.101 117 D HN 0.226 nan 8.370 nan 0.000 0.509 118 P HA -0.100 nan 4.420 nan 0.000 0.221 118 P C 1.062 178.371 177.300 0.016 0.000 1.145 118 P CA 0.773 63.830 63.100 -0.072 0.000 0.795 118 P CB 0.258 31.892 31.700 -0.111 0.000 0.775 119 S N -0.849 114.856 115.700 0.010 0.000 2.447 119 S HA -0.028 4.443 4.470 0.001 0.000 0.233 119 S C 0.991 175.645 174.600 0.089 0.000 1.006 119 S CA 0.425 58.647 58.200 0.037 0.000 0.957 119 S CB -0.805 62.407 63.200 0.020 0.000 0.773 119 S HN 0.127 nan 8.310 nan 0.000 0.507 120 L N 1.947 123.216 121.223 0.077 0.000 2.479 120 L HA 0.132 4.473 4.340 0.001 0.000 0.270 120 L C -2.235 174.694 176.870 0.098 0.000 1.236 120 L CA -1.777 53.102 54.840 0.065 0.000 0.823 120 L CB -0.496 41.580 42.059 0.028 0.000 1.098 120 L HN -0.048 nan 8.230 nan 0.000 0.500 121 P HA -0.063 nan 4.420 nan 0.000 0.265 121 P C 0.877 178.158 177.300 -0.033 0.000 1.187 121 P CA -0.041 63.080 63.100 0.034 0.000 0.766 121 P CB 0.514 32.235 31.700 0.035 0.000 0.820 122 V N 2.895 122.726 119.914 -0.138 0.000 2.278 122 V HA -0.276 3.844 4.120 0.001 0.000 0.251 122 V C 2.186 178.156 176.094 -0.206 0.000 1.062 122 V CA 1.932 64.056 62.300 -0.293 0.000 1.038 122 V CB -0.835 30.679 31.823 -0.515 0.000 0.646 122 V HN 0.624 nan 8.190 nan 0.000 0.447 123 E N -0.358 119.782 120.200 -0.100 0.000 2.150 123 E HA -0.190 4.160 4.350 0.001 0.000 0.193 123 E C 2.226 178.772 176.600 -0.090 0.000 0.985 123 E CA 1.046 57.387 56.400 -0.099 0.000 0.814 123 E CB -0.177 29.512 29.700 -0.017 0.000 0.752 123 E HN 0.713 nan 8.360 nan 0.000 0.466 124 E N 0.470 120.637 120.200 -0.055 0.000 2.072 124 E HA -0.109 4.242 4.350 0.001 0.000 0.191 124 E C 2.320 178.885 176.600 -0.059 0.000 0.985 124 E CA 0.549 56.922 56.400 -0.044 0.000 0.801 124 E CB -0.138 29.550 29.700 -0.019 0.000 0.750 124 E HN 0.233 nan 8.360 nan 0.000 0.452 125 I N 0.898 121.429 120.570 -0.064 0.000 2.118 125 I HA -0.291 3.879 4.170 0.001 0.000 0.241 125 I C 2.420 178.479 176.117 -0.097 0.000 1.070 125 I CA 1.045 62.305 61.300 -0.068 0.000 1.327 125 I CB -0.296 37.680 38.000 -0.040 0.000 1.034 125 I HN -0.018 nan 8.210 nan 0.000 0.405 126 V N 0.514 120.337 119.914 -0.152 0.000 2.515 126 V HA -0.243 3.877 4.120 0.001 0.000 0.250 126 V C 2.472 178.479 176.094 -0.144 0.000 1.058 126 V CA 1.967 64.149 62.300 -0.198 0.000 1.064 126 V CB -0.592 31.005 31.823 -0.377 0.000 0.675 126 V HN 0.431 nan 8.190 nan 0.000 0.461 127 E N 0.738 120.868 120.200 -0.115 0.000 2.106 127 E HA -0.170 4.180 4.350 0.001 0.000 0.192 127 E C 2.180 178.744 176.600 -0.061 0.000 0.984 127 E CA 1.330 57.679 56.400 -0.084 0.000 0.806 127 E CB -0.202 29.459 29.700 -0.066 0.000 0.750 127 E HN 0.439 nan 8.360 nan 0.000 0.458 128 K N 0.111 120.478 120.400 -0.055 0.000 2.097 128 K HA -0.095 4.226 4.320 0.001 0.000 0.206 128 K C 2.248 178.826 176.600 -0.036 0.000 1.049 128 K CA 1.230 57.493 56.287 -0.039 0.000 0.933 128 K CB -0.274 32.203 32.500 -0.039 0.000 0.717 128 K HN 0.273 nan 8.250 nan 0.000 0.442 129 L N 0.680 121.872 121.223 -0.051 0.000 2.156 129 L HA -0.134 4.206 4.340 0.001 0.000 0.208 129 L C 2.226 179.073 176.870 -0.039 0.000 1.095 129 L CA 0.888 55.704 54.840 -0.039 0.000 0.770 129 L CB -0.232 41.798 42.059 -0.049 0.000 0.914 129 L HN -0.016 nan 8.230 nan 0.000 0.439 130 K N 0.475 120.841 120.400 -0.056 0.000 2.148 130 K HA -0.130 4.190 4.320 0.001 0.000 0.204 130 K C 1.916 178.495 176.600 -0.035 0.000 1.050 130 K CA 1.054 57.309 56.287 -0.053 0.000 0.942 130 K CB -0.091 32.368 32.500 -0.069 0.000 0.724 130 K HN 0.254 nan 8.250 nan 0.000 0.446 131 E N 0.154 120.337 120.200 -0.029 0.000 2.204 131 E HA -0.177 4.173 4.350 0.001 0.000 0.195 131 E C 1.460 178.057 176.600 -0.004 0.000 0.990 131 E CA 0.894 57.284 56.400 -0.016 0.000 0.821 131 E CB 0.063 29.755 29.700 -0.013 0.000 0.750 131 E HN 0.379 nan 8.360 nan 0.000 0.477 132 Q N 0.239 120.040 119.800 0.002 0.000 2.403 132 Q HA 0.006 4.346 4.340 0.001 0.000 0.203 132 Q C 0.077 176.084 176.000 0.012 0.000 0.932 132 Q CA -0.093 55.721 55.803 0.019 0.000 0.945 132 Q CB 0.198 28.960 28.738 0.040 0.000 1.045 132 Q HN 0.122 nan 8.270 nan 0.000 0.511 133 N N 0.159 118.856 118.700 -0.005 0.000 2.738 133 N HA -0.180 4.561 4.740 0.001 0.000 0.249 133 N C -1.398 174.106 175.510 -0.008 0.000 1.047 133 N CA 0.744 53.786 53.050 -0.013 0.000 0.707 133 N CB -0.993 37.486 38.487 -0.012 0.000 0.937 133 N HN 0.379 nan 8.380 nan 0.000 0.545 134 A N 0.104 122.918 122.820 -0.010 0.000 2.282 134 A HA 0.690 5.010 4.320 0.001 0.000 0.319 134 A C 0.078 177.638 177.584 -0.039 0.000 1.121 134 A CA -0.653 51.378 52.037 -0.010 0.000 0.836 134 A CB 0.906 19.910 19.000 0.006 0.000 1.146 134 A HN 0.490 nan 8.150 nan 0.000 0.494 135 L N 2.100 123.289 121.223 -0.056 0.000 2.292 135 L HA 0.610 4.950 4.340 0.001 0.000 0.284 135 L C -0.805 176.015 176.870 -0.083 0.000 1.065 135 L CA 0.008 54.793 54.840 -0.092 0.000 0.806 135 L CB 1.491 43.457 42.059 -0.155 0.000 1.175 135 L HN 0.370 nan 8.230 nan 0.000 0.431 136 V N 6.838 126.714 119.914 -0.064 0.000 2.378 136 V HA 0.458 4.578 4.120 0.001 0.000 0.288 136 V C 0.049 176.170 176.094 0.045 0.000 1.016 136 V CA -0.423 61.874 62.300 -0.005 0.000 0.840 136 V CB 1.106 32.920 31.823 -0.015 0.000 0.994 136 V HN 0.613 nan 8.190 nan 0.000 0.431 137 I N 3.569 124.124 120.570 -0.025 0.000 2.404 137 I HA 0.631 4.801 4.170 0.001 0.000 0.293 137 I C 0.658 176.536 176.117 -0.399 0.000 0.992 137 I CA -0.658 60.557 61.300 -0.142 0.000 1.149 137 I CB 1.921 39.865 38.000 -0.093 0.000 1.315 137 I HN 0.669 nan 8.210 nan 0.000 0.446 138 A N 5.788 128.051 122.820 -0.928 0.000 2.437 138 A HA 0.648 4.968 4.320 0.001 0.000 0.303 138 A C 0.421 177.825 177.584 -0.300 0.000 1.324 138 A CA -0.351 50.938 52.037 -1.248 0.000 0.983 138 A CB -0.179 17.368 19.000 -2.422 0.000 1.142 138 A HN 0.792 nan 8.150 nan 0.000 0.541 139 A N 2.918 125.691 122.820 -0.078 0.000 2.388 139 A HA 0.472 4.792 4.320 0.001 0.000 0.257 139 A C 0.261 178.071 177.584 0.375 0.000 1.095 139 A CA -0.250 51.900 52.037 0.188 0.000 0.791 139 A CB 0.040 19.105 19.000 0.108 0.000 1.029 139 A HN 0.908 nan 8.150 nan 0.000 0.489 140 H N 2.962 122.131 119.070 0.165 0.000 2.463 140 H HA 0.410 4.966 4.556 0.001 0.000 0.332 140 H C -2.437 172.529 175.328 -0.603 0.000 1.127 140 H CA -1.773 54.011 56.048 -0.439 0.000 1.238 140 H CB 1.689 30.898 29.762 -0.922 0.000 1.478 140 H HN 0.444 nan 8.280 nan 0.000 0.499 141 P HA 0.002 nan 4.420 nan 0.000 0.268 141 P C -0.728 176.326 177.300 -0.411 0.000 1.204 141 P CA -0.185 62.323 63.100 -0.986 0.000 0.768 141 P CB 0.948 31.546 31.700 -1.837 0.000 0.842 142 D N 0.564 120.856 120.400 -0.181 0.000 2.382 142 D HA 0.025 4.665 4.640 0.001 0.000 0.240 142 D C 1.306 177.601 176.300 -0.009 0.000 1.146 142 D CA -0.703 53.301 54.000 0.007 0.000 0.897 142 D CB 0.621 41.419 40.800 -0.003 0.000 1.197 142 D HN -0.039 nan 8.370 nan 0.000 0.432 143 R N 0.481 121.044 120.500 0.104 0.000 2.115 143 R HA -0.048 4.292 4.340 0.001 0.000 0.230 143 R C 1.016 177.330 176.300 0.024 0.000 1.111 143 R CA 0.932 57.085 56.100 0.088 0.000 0.976 143 R CB -0.727 29.657 30.300 0.140 0.000 0.870 143 R HN 0.467 nan 8.270 nan 0.000 0.445 151 L N 0.246 121.539 121.223 0.116 0.000 2.400 151 L HA 0.498 4.838 4.340 0.001 0.000 0.264 151 L C 1.321 178.172 176.870 -0.032 0.000 1.061 151 L CA -0.709 54.094 54.840 -0.061 0.000 0.799 151 L CB 1.583 43.439 42.059 -0.339 0.000 1.240 151 L HN 0.474 nan 8.230 nan 0.000 0.461 152 S N -0.434 115.206 115.700 -0.100 0.000 2.409 152 S HA 0.346 4.816 4.470 0.001 0.000 0.308 152 S C -0.873 173.719 174.600 -0.014 0.000 1.080 152 S CA -0.613 57.602 58.200 0.025 0.000 1.081 152 S CB -0.334 62.900 63.200 0.057 0.000 1.009 152 S HN 0.464 nan 8.310 nan 0.000 0.502 153 W N 4.954 126.339 121.300 0.141 0.000 2.311 153 W HA 0.265 4.926 4.660 0.000 0.000 0.310 153 W C 1.112 177.844 176.519 0.354 0.000 1.274 153 W CA -0.607 56.868 57.345 0.217 0.000 1.215 153 W CB 0.158 29.704 29.460 0.144 0.000 1.227 153 W HN 0.766 nan 8.180 nan 0.000 0.523 154 Y N 2.681 123.234 120.300 0.422 0.000 2.181 154 Y HA -0.238 4.312 4.550 0.001 0.000 0.288 154 Y C 1.746 177.889 175.900 0.405 0.000 1.146 154 Y CA 1.931 60.249 58.100 0.362 0.000 1.164 154 Y CB -0.280 38.407 38.460 0.379 0.000 0.982 154 Y HN 0.384 nan 8.280 nan 0.000 0.515 155 L N -1.836 119.511 121.223 0.207 0.000 2.046 155 L HA -0.226 4.114 4.340 0.001 0.000 0.208 155 L C 2.076 178.994 176.870 0.080 0.000 1.077 155 L CA 1.604 56.447 54.840 0.007 0.000 0.747 155 L CB -0.860 40.968 42.059 -0.384 0.000 0.896 155 L HN 0.294 nan 8.230 nan 0.000 0.432 156 W N -0.466 121.016 121.300 0.304 0.000 2.678 156 W HA 0.082 4.743 4.660 0.001 0.000 0.256 156 W C 2.334 178.928 176.519 0.125 0.000 1.280 156 W CA 0.490 57.948 57.345 0.190 0.000 1.345 156 W CB -0.228 29.273 29.460 0.069 0.000 1.118 156 W HN 0.022 nan 8.180 nan 0.000 0.629 157 A N -0.357 122.649 122.820 0.311 0.000 2.251 157 A HA 0.132 4.453 4.320 0.001 0.000 0.209 157 A C 0.662 178.304 177.584 0.096 0.000 1.187 157 A CA 0.428 52.583 52.037 0.198 0.000 0.823 157 A CB -0.342 18.790 19.000 0.220 0.000 0.846 157 A HN 0.184 nan 8.150 nan 0.000 0.486 161 R N -0.616 119.779 120.500 -0.175 0.000 2.120 161 R HA 0.028 4.368 4.340 0.001 0.000 0.234 161 R C 1.103 177.199 176.300 -0.341 0.000 1.123 161 R CA 2.062 57.942 56.100 -0.366 0.000 0.975 161 R CB -0.272 29.625 30.300 -0.673 0.000 0.866 161 R HN 0.359 nan 8.270 nan 0.000 0.446 162 F N 0.436 120.467 119.950 0.135 0.000 2.664 162 F HA 0.261 4.788 4.527 -0.000 0.000 0.303 162 F C 1.676 177.670 175.800 0.324 0.000 1.092 162 F CA -0.384 57.742 58.000 0.210 0.000 1.305 162 F CB 0.003 39.224 39.000 0.367 0.000 1.054 162 F HN -0.059 nan 8.300 nan 0.000 0.565 163 K N 0.732 121.316 120.400 0.307 0.000 2.077 163 K HA -0.229 4.091 4.320 0.001 0.000 0.213 163 K C 0.446 177.051 176.600 0.007 0.000 1.051 163 K CA 2.249 58.553 56.287 0.028 0.000 0.929 163 K CB -0.056 32.405 32.500 -0.066 0.000 0.715 163 K HN 0.122 nan 8.250 nan 0.000 0.451 164 D N -0.802 119.615 120.400 0.029 0.000 2.424 164 D HA 0.051 4.691 4.640 0.001 0.000 0.220 164 D C 0.677 176.951 176.300 -0.042 0.000 1.150 164 D CA 0.204 54.195 54.000 -0.016 0.000 0.831 164 D CB 0.965 41.745 40.800 -0.033 0.000 0.981 164 D HN 0.218 nan 8.370 nan 0.000 0.500 165 T N -0.235 114.291 114.554 -0.047 0.000 2.953 165 T HA 0.103 4.454 4.350 0.001 0.000 0.247 165 T C 0.597 174.970 174.700 -0.545 0.000 1.029 165 T CA 0.334 62.244 62.100 -0.318 0.000 1.144 165 T CB 0.221 68.829 68.868 -0.432 0.000 0.870 165 T HN -0.036 nan 8.240 nan 0.000 0.446 166 F N 2.102 121.967 119.950 -0.142 0.000 2.379 166 F HA 0.343 4.871 4.527 0.001 0.000 0.332 166 F C 1.259 176.973 175.800 -0.142 0.000 1.096 166 F CA -1.278 56.561 58.000 -0.267 0.000 1.105 166 F CB 0.711 39.318 39.000 -0.656 0.000 1.189 166 F HN -0.059 nan 8.300 nan 0.000 0.515 167 D N 1.294 121.712 120.400 0.029 0.000 2.178 167 D HA 0.095 4.735 4.640 0.001 0.000 0.202 167 D C 0.452 176.783 176.300 0.052 0.000 0.974 167 D CA 1.120 55.124 54.000 0.006 0.000 0.841 167 D CB 0.210 40.983 40.800 -0.046 0.000 0.953 167 D HN 0.463 nan 8.370 nan 0.000 0.478 168 A N -0.761 122.100 122.820 0.069 0.000 2.601 168 A HA 0.492 4.813 4.320 0.001 0.000 0.291 168 A C -2.000 175.636 177.584 0.087 0.000 1.075 168 A CA -0.842 51.296 52.037 0.170 0.000 0.671 168 A CB 0.605 19.668 19.000 0.104 0.000 1.277 168 A HN 0.022 nan 8.150 nan 0.000 0.417 169 W N 0.536 121.933 121.300 0.161 0.000 2.689 169 W HA 0.597 5.258 4.660 0.001 0.000 0.340 169 W C 0.222 176.931 176.519 0.317 0.000 1.060 169 W CA -0.366 57.077 57.345 0.163 0.000 1.218 169 W CB 1.195 30.761 29.460 0.177 0.000 1.410 169 W HN 0.705 nan 8.180 nan 0.000 0.528 170 E N 2.402 122.963 120.200 0.602 0.000 2.159 170 E HA 0.030 4.380 4.350 0.001 0.000 0.272 170 E C 0.782 177.746 176.600 0.607 0.000 1.138 170 E CA 0.048 56.784 56.400 0.561 0.000 0.915 170 E CB 0.504 30.514 29.700 0.516 0.000 1.028 170 E HN 0.517 nan 8.360 nan 0.000 0.423 171 I N 2.754 123.587 120.570 0.438 0.000 3.728 171 I HA 0.127 4.298 4.170 0.001 0.000 0.307 171 I C -0.053 176.070 176.117 0.011 0.000 1.276 171 I CA 0.337 61.786 61.300 0.247 0.000 1.285 171 I CB 0.331 38.382 38.000 0.086 0.000 1.038 171 I HN 0.429 nan 8.210 nan 0.000 0.445 172 A N 0.975 123.840 122.820 0.075 0.000 2.577 172 A HA 0.609 4.929 4.320 0.001 0.000 0.297 172 A C -1.510 176.147 177.584 0.123 0.000 1.060 172 A CA -0.642 51.249 52.037 -0.242 0.000 0.697 172 A CB 0.914 19.588 19.000 -0.542 0.000 1.281 172 A HN 0.346 nan 8.150 nan 0.000 0.402 173 N N 0.721 119.483 118.700 0.104 0.000 2.610 173 N HA 0.706 5.446 4.740 0.001 0.000 0.264 173 N C 0.477 176.089 175.510 0.170 0.000 1.348 173 N CA -0.509 52.679 53.050 0.231 0.000 0.819 173 N CB 0.750 39.407 38.487 0.283 0.000 1.521 173 N HN 0.748 nan 8.380 nan 0.000 0.497 174 R N -0.590 119.994 120.500 0.140 0.000 3.793 174 R HA -0.219 4.122 4.340 0.001 0.000 0.464 174 R C -0.528 175.872 176.300 0.167 0.000 0.241 174 R CA 1.735 57.894 56.100 0.097 0.000 1.464 174 R CB -1.834 28.476 30.300 0.017 0.000 0.954 174 R HN 0.872 nan 8.270 nan 0.000 0.583 175 D N 1.933 122.412 120.400 0.133 0.000 2.402 175 D HA 0.187 4.827 4.640 0.001 0.000 0.216 175 D C -0.493 175.938 176.300 0.218 0.000 1.128 175 D CA 0.269 54.347 54.000 0.130 0.000 0.833 175 D CB 0.179 41.005 40.800 0.045 0.000 0.971 175 D HN 0.198 nan 8.370 nan 0.000 0.503 176 D N 0.708 121.154 120.400 0.076 0.000 2.248 176 D HA 0.336 4.977 4.640 0.001 0.000 0.246 176 D C 0.241 176.071 176.300 -0.783 0.000 1.027 176 D CA -0.404 53.429 54.000 -0.279 0.000 0.853 176 D CB 2.680 43.262 40.800 -0.364 0.000 1.243 176 D HN -0.048 nan 8.370 nan 0.000 0.462 177 L N 1.208 121.960 121.223 -0.785 0.000 2.325 177 L HA 0.439 4.779 4.340 0.001 0.000 0.278 177 L C -0.768 175.570 176.870 -0.886 0.000 1.023 177 L CA -0.849 53.451 54.840 -0.901 0.000 0.811 177 L CB 0.876 42.577 42.059 -0.597 0.000 1.249 177 L HN 0.209 nan 8.230 nan 0.000 0.431 178 F N 1.345 121.085 119.950 -0.349 0.000 2.434 178 F HA 0.294 4.821 4.527 0.001 0.000 0.367 178 F C 0.989 176.658 175.800 -0.218 0.000 1.093 178 F CA -0.923 56.862 58.000 -0.357 0.000 1.085 178 F CB 0.696 39.295 39.000 -0.668 0.000 1.322 178 F HN 0.393 nan 8.300 nan 0.000 0.452 179 N N 1.146 119.830 118.700 -0.027 0.000 2.381 179 N HA -0.182 4.558 4.740 0.001 0.000 0.182 179 N C 1.999 177.489 175.510 -0.033 0.000 1.025 179 N CA 1.502 54.517 53.050 -0.058 0.000 0.888 179 N CB 0.233 38.685 38.487 -0.058 0.000 0.965 179 N HN 0.502 nan 8.380 nan 0.000 0.438 180 S N -1.219 114.485 115.700 0.008 0.000 2.400 180 S HA -0.117 4.354 4.470 0.001 0.000 0.232 180 S C 2.015 176.553 174.600 -0.104 0.000 1.025 180 S CA 1.304 59.490 58.200 -0.022 0.000 0.993 180 S CB -0.750 62.483 63.200 0.056 0.000 0.808 180 S HN 0.072 nan 8.310 nan 0.000 0.478 181 V N 2.178 122.088 119.914 -0.006 0.000 2.307 181 V HA 0.013 4.133 4.120 0.001 0.000 0.245 181 V C 2.923 179.002 176.094 -0.025 0.000 1.045 181 V CA 1.797 64.079 62.300 -0.030 0.000 1.024 181 V CB -1.604 30.352 31.823 0.221 0.000 0.651 181 V HN 0.646 nan 8.190 nan 0.000 0.449 182 G N -0.388 108.385 108.800 -0.044 0.000 2.394 182 G HA2 -0.154 3.806 3.960 0.001 0.000 0.215 182 G HA3 -0.154 3.806 3.960 0.001 0.000 0.215 182 G C 1.661 176.539 174.900 -0.036 0.000 1.165 182 G CA 1.087 46.149 45.100 -0.064 0.000 0.784 182 G HN 0.356 nan 8.290 nan 0.000 0.535 183 V N 0.755 120.635 119.914 -0.057 0.000 2.358 183 V HA -0.115 4.005 4.120 0.001 0.000 0.246 183 V C 2.619 178.688 176.094 -0.042 0.000 1.047 183 V CA 1.908 64.180 62.300 -0.046 0.000 1.035 183 V CB -0.323 31.468 31.823 -0.054 0.000 0.658 183 V HN 0.329 nan 8.190 nan 0.000 0.452 184 K N -0.228 120.110 120.400 -0.103 0.000 2.504 184 K HA -0.030 4.291 4.320 0.001 0.000 0.195 184 K C 0.543 177.207 176.600 0.107 0.000 1.036 184 K CA 0.169 56.394 56.287 -0.103 0.000 0.984 184 K CB 0.064 32.267 32.500 -0.495 0.000 0.788 184 K HN 0.269 nan 8.250 nan 0.000 0.488 185 K N -0.615 119.854 120.400 0.116 0.000 3.281 185 K HA -0.181 4.139 4.320 0.001 0.000 0.295 185 K C -0.678 176.114 176.600 0.321 0.000 1.233 185 K CA 0.768 57.172 56.287 0.195 0.000 0.866 185 K CB -2.175 30.413 32.500 0.146 0.000 1.265 185 K HN 0.144 nan 8.250 nan 0.000 0.482 186 Y N 1.558 121.888 120.300 0.049 0.000 2.457 186 Y HA 0.100 4.650 4.550 0.001 0.000 0.341 186 Y C 1.535 177.562 175.900 0.212 0.000 1.240 186 Y CA -0.538 57.596 58.100 0.056 0.000 1.437 186 Y CB 0.419 38.776 38.460 -0.173 0.000 1.328 186 Y HN -0.065 nan 8.280 nan 0.000 0.588 187 R N 2.419 123.108 120.500 0.314 0.000 2.585 187 R HA 0.098 4.438 4.340 0.001 0.000 0.275 187 R C -1.164 175.358 176.300 0.370 0.000 1.018 187 R CA 0.242 56.478 56.100 0.227 0.000 1.072 187 R CB -0.053 30.327 30.300 0.134 0.000 0.953 187 R HN 0.616 nan 8.270 nan 0.000 0.419 188 Y N -0.840 119.613 120.300 0.255 0.000 2.545 188 Y HA 0.696 5.247 4.550 0.001 0.000 0.348 188 Y C -0.670 175.371 175.900 0.235 0.000 1.002 188 Y CA -1.424 56.838 58.100 0.270 0.000 1.039 188 Y CB 1.106 39.698 38.460 0.220 0.000 1.271 188 Y HN 0.284 nan 8.280 nan 0.000 0.467 189 V N -1.191 118.992 119.914 0.449 0.000 3.160 189 V HA 1.049 5.169 4.120 0.001 0.000 0.310 189 V C -0.915 175.440 176.094 0.435 0.000 1.181 189 V CA -1.028 61.527 62.300 0.425 0.000 1.047 189 V CB 1.368 33.406 31.823 0.358 0.000 1.068 189 V HN 1.523 nan 8.190 nan 0.000 0.441 190 A N 1.861 124.933 122.820 0.420 0.000 2.359 190 A HA 0.916 5.236 4.320 0.001 0.000 0.303 190 A C -0.770 177.042 177.584 0.381 0.000 1.066 190 A CA -0.698 51.554 52.037 0.359 0.000 0.730 190 A CB 1.087 20.279 19.000 0.319 0.000 1.211 190 A HN 0.925 nan 8.150 nan 0.000 0.439 191 N N 0.187 119.105 118.700 0.363 0.000 2.697 191 N HA 0.360 5.100 4.740 0.001 0.000 0.272 191 N C 0.999 176.667 175.510 0.264 0.000 1.381 191 N CA 0.077 53.321 53.050 0.323 0.000 0.797 191 N CB 1.807 40.522 38.487 0.379 0.000 1.523 191 N HN 0.599 nan 8.380 nan 0.000 0.518 192 S N -0.646 115.188 115.700 0.223 0.000 2.395 192 S HA -0.112 4.359 4.470 0.001 0.000 0.225 192 S C 0.439 175.071 174.600 0.053 0.000 1.027 192 S CA 1.186 59.506 58.200 0.200 0.000 0.965 192 S CB -0.199 63.210 63.200 0.349 0.000 0.812 192 S HN 0.739 nan 8.310 nan 0.000 0.482 193 D N 0.176 120.488 120.400 -0.147 0.000 2.705 193 D HA -0.209 4.431 4.640 0.001 0.000 0.240 193 D C -0.621 175.751 176.300 0.120 0.000 1.137 193 D CA 0.227 53.987 54.000 -0.399 0.000 0.677 193 D CB -2.199 38.413 40.800 -0.314 0.000 1.049 193 D HN 0.488 nan 8.370 nan 0.000 0.427 194 F N 0.750 120.733 119.950 0.055 0.000 2.578 194 F HA 0.280 4.807 4.527 0.000 0.000 0.381 194 F C 1.201 177.131 175.800 0.217 0.000 1.069 194 F CA 0.508 58.643 58.000 0.224 0.000 1.231 194 F CB 0.565 39.700 39.000 0.225 0.000 1.086 194 F HN 0.178 nan 8.300 nan 0.000 0.564 195 H N 1.862 120.869 119.070 -0.106 0.000 2.926 195 H HA 0.305 4.861 4.556 0.000 0.000 0.249 195 H C -0.359 174.591 175.328 -0.629 0.000 0.963 195 H CA 0.090 56.048 56.048 -0.151 0.000 1.158 195 H CB 0.375 30.145 29.762 0.014 0.000 1.445 195 H HN 0.422 nan 8.280 nan 0.000 0.452 196 E N 0.499 119.975 120.200 -1.207 0.000 2.288 196 E HA 0.113 4.464 4.350 0.001 0.000 0.268 196 E C 0.710 176.328 176.600 -1.635 0.000 0.885 196 E CA -0.491 55.004 56.400 -1.508 0.000 0.767 196 E CB 2.924 31.261 29.700 -2.273 0.000 1.220 196 E HN 0.066 nan 8.360 nan 0.000 0.427 197 L N 1.272 121.983 121.223 -0.852 0.000 2.030 197 L HA -0.241 4.099 4.340 0.001 0.000 0.222 197 L C 2.070 178.792 176.870 -0.246 0.000 1.082 197 L CA 2.369 57.061 54.840 -0.248 0.000 0.785 197 L CB -0.214 41.842 42.059 -0.006 0.000 0.895 197 L HN 0.721 nan 8.230 nan 0.000 0.439 198 W N -1.667 119.503 121.300 -0.216 0.000 2.611 198 W HA -0.080 4.581 4.660 0.001 0.000 0.251 198 W C 1.827 178.336 176.519 -0.016 0.000 1.265 198 W CA 0.636 57.941 57.345 -0.066 0.000 1.295 198 W CB -1.433 28.004 29.460 -0.039 0.000 1.129 198 W HN 0.222 nan 8.180 nan 0.000 0.630 199 H N -0.073 118.835 119.070 -0.270 0.000 2.546 199 H HA -0.052 4.504 4.556 0.001 0.000 0.277 199 H C 2.261 177.623 175.328 0.057 0.000 1.004 199 H CA 0.645 56.636 56.048 -0.096 0.000 1.231 199 H CB 0.179 29.775 29.762 -0.276 0.000 1.382 199 H HN 0.186 nan 8.280 nan 0.000 0.580 200 V N 0.711 120.639 119.914 0.024 0.000 2.490 200 V HA -0.240 3.880 4.120 0.001 0.000 0.250 200 V C 0.094 175.885 176.094 -0.504 0.000 1.061 200 V CA 1.266 63.300 62.300 -0.443 0.000 1.064 200 V CB -0.389 30.833 31.823 -1.000 0.000 0.670 200 V HN 0.298 nan 8.190 nan 0.000 0.461 201 Y N 2.237 122.488 120.300 -0.083 0.000 2.640 201 Y HA 0.493 5.044 4.550 0.001 0.000 0.355 201 Y C 0.590 176.472 175.900 -0.029 0.000 1.088 201 Y CA 0.317 58.376 58.100 -0.068 0.000 1.443 201 Y CB -0.179 38.252 38.460 -0.049 0.000 1.224 201 Y HN 0.361 nan 8.280 nan 0.000 0.516 202 S N 0.750 116.474 115.700 0.040 0.000 2.636 202 S HA 0.488 4.959 4.470 0.001 0.000 0.268 202 S C -1.259 173.315 174.600 -0.043 0.000 1.159 202 S CA -1.493 56.715 58.200 0.014 0.000 0.815 202 S CB 0.519 63.802 63.200 0.138 0.000 1.130 202 S HN 0.466 nan 8.310 nan 0.000 0.471 203 W N 1.993 123.337 121.300 0.072 0.000 2.223 203 W HA 0.460 5.120 4.660 0.001 0.000 0.334 203 W C 0.882 177.495 176.519 0.157 0.000 1.334 203 W CA 0.101 57.498 57.345 0.087 0.000 1.246 203 W CB 0.581 30.062 29.460 0.035 0.000 1.184 203 W HN 0.495 nan 8.180 nan 0.000 0.563 204 K N 1.380 122.072 120.400 0.486 0.000 2.439 204 K HA 0.536 4.857 4.320 0.001 0.000 0.260 204 K C -0.847 175.991 176.600 0.397 0.000 1.032 204 K CA -1.030 55.480 56.287 0.372 0.000 0.882 204 K CB 1.403 34.083 32.500 0.300 0.000 1.420 204 K HN 0.157 nan 8.250 nan 0.000 0.455 205 T N 1.355 116.091 114.554 0.303 0.000 2.829 205 T HA 0.400 4.751 4.350 0.001 0.000 0.282 205 T C -0.487 174.376 174.700 0.272 0.000 0.990 205 T CA -0.608 61.696 62.100 0.340 0.000 1.028 205 T CB 0.805 69.915 68.868 0.404 0.000 0.951 205 T HN 0.223 nan 8.240 nan 0.000 0.460 206 L N 4.124 125.548 121.223 0.335 0.000 2.287 206 L HA 0.722 5.062 4.340 0.001 0.000 0.287 206 L C -0.678 176.509 176.870 0.529 0.000 1.022 206 L CA -0.513 54.543 54.840 0.361 0.000 0.814 206 L CB 1.316 43.559 42.059 0.306 0.000 1.217 206 L HN 0.513 nan 8.230 nan 0.000 0.420 207 V N 5.559 125.713 119.914 0.401 0.000 2.656 207 V HA 0.457 4.577 4.120 0.001 0.000 0.307 207 V C -0.550 175.461 176.094 -0.137 0.000 1.051 207 V CA -0.835 61.580 62.300 0.191 0.000 0.893 207 V CB 1.947 33.861 31.823 0.153 0.000 0.999 207 V HN 0.780 nan 8.190 nan 0.000 0.426 208 K N 4.342 124.296 120.400 -0.743 0.000 2.273 208 K HA 0.589 4.909 4.320 0.001 0.000 0.287 208 K C -0.462 175.874 176.600 -0.439 0.000 1.089 208 K CA 0.249 55.938 56.287 -0.997 0.000 0.909 208 K CB 0.666 32.198 32.500 -1.614 0.000 1.123 208 K HN 0.949 nan 8.250 nan 0.000 0.473 209 S N 2.823 118.368 115.700 -0.258 0.000 2.587 209 S HA 0.217 4.687 4.470 0.001 0.000 0.269 209 S C -1.438 173.113 174.600 -0.081 0.000 1.154 209 S CA -1.044 57.073 58.200 -0.137 0.000 0.824 209 S CB 0.930 64.085 63.200 -0.076 0.000 1.118 209 S HN 0.545 nan 8.310 nan 0.000 0.462 210 E N 1.606 121.773 120.200 -0.056 0.000 2.415 210 E HA 0.176 4.527 4.350 0.001 0.000 0.262 210 E C -0.277 176.319 176.600 -0.006 0.000 1.038 210 E CA 0.150 56.533 56.400 -0.027 0.000 0.921 210 E CB 0.294 29.977 29.700 -0.029 0.000 0.950 210 E HN 0.502 nan 8.360 nan 0.000 0.438 211 K N 2.995 123.404 120.400 0.014 0.000 2.480 211 K HA 0.067 4.387 4.320 0.001 0.000 0.241 211 K C -1.042 175.558 176.600 0.001 0.000 1.261 211 K CA -0.091 56.219 56.287 0.039 0.000 1.193 211 K CB -0.736 31.821 32.500 0.095 0.000 1.598 211 K HN 0.528 nan 8.250 nan 0.000 0.278 212 N N -0.204 118.490 118.700 -0.010 0.000 2.396 212 N HA 0.170 4.911 4.740 0.001 0.000 0.275 212 N C 0.450 175.955 175.510 -0.009 0.000 1.218 212 N CA -0.813 52.215 53.050 -0.036 0.000 0.812 212 N CB 0.785 39.236 38.487 -0.060 0.000 1.592 212 N HN -0.032 nan 8.380 nan 0.000 0.480 213 I N 0.127 120.690 120.570 -0.012 0.000 2.163 213 I HA -0.228 3.942 4.170 0.001 0.000 0.243 213 I C 1.772 177.892 176.117 0.004 0.000 1.085 213 I CA 1.191 62.499 61.300 0.014 0.000 1.347 213 I CB -0.194 37.812 38.000 0.010 0.000 1.044 213 I HN 0.646 nan 8.210 nan 0.000 0.408 214 E N 1.004 121.195 120.200 -0.016 0.000 2.058 214 E HA -0.237 4.113 4.350 0.001 0.000 0.194 214 E C 2.336 178.923 176.600 -0.021 0.000 0.997 214 E CA 1.629 58.016 56.400 -0.022 0.000 0.801 214 E CB -0.504 29.178 29.700 -0.030 0.000 0.746 214 E HN 0.513 nan 8.360 nan 0.000 0.450 215 A N 1.194 124.001 122.820 -0.021 0.000 1.883 215 A HA -0.198 4.122 4.320 0.001 0.000 0.217 215 A C 2.414 179.990 177.584 -0.013 0.000 1.186 215 A CA 1.615 53.638 52.037 -0.023 0.000 0.624 215 A CB -0.815 18.169 19.000 -0.027 0.000 0.822 215 A HN 0.211 nan 8.150 nan 0.000 0.444 216 I N -0.453 120.126 120.570 0.014 0.000 2.163 216 I HA -0.312 3.858 4.170 0.001 0.000 0.243 216 I C 2.504 178.632 176.117 0.018 0.000 1.085 216 I CA 1.834 63.166 61.300 0.053 0.000 1.347 216 I CB -0.330 37.751 38.000 0.135 0.000 1.044 216 I HN 0.298 nan 8.210 nan 0.000 0.408 217 K N 0.386 120.781 120.400 -0.009 0.000 2.074 217 K HA -0.279 4.041 4.320 0.001 0.000 0.209 217 K C 2.103 178.667 176.600 -0.060 0.000 1.048 217 K CA 1.847 58.098 56.287 -0.060 0.000 0.926 217 K CB -0.291 32.178 32.500 -0.052 0.000 0.713 217 K HN 0.378 nan 8.250 nan 0.000 0.444 218 E N 0.624 120.798 120.200 -0.043 0.000 2.077 218 E HA -0.206 4.144 4.350 0.001 0.000 0.193 218 E C 1.973 178.544 176.600 -0.048 0.000 0.989 218 E CA 1.091 57.464 56.400 -0.044 0.000 0.800 218 E CB -0.032 29.645 29.700 -0.039 0.000 0.746 218 E HN 0.332 nan 8.360 nan 0.000 0.452 219 A N 1.235 124.028 122.820 -0.044 0.000 1.902 219 A HA -0.155 4.166 4.320 0.001 0.000 0.217 219 A C 2.093 179.649 177.584 -0.047 0.000 1.181 219 A CA 1.167 53.174 52.037 -0.050 0.000 0.623 219 A CB -0.441 18.526 19.000 -0.055 0.000 0.818 219 A HN 0.299 nan 8.150 nan 0.000 0.443 220 I N -0.376 120.165 120.570 -0.048 0.000 2.226 220 I HA -0.191 3.980 4.170 0.001 0.000 0.245 220 I C 2.538 178.609 176.117 -0.077 0.000 1.100 220 I CA 1.423 62.680 61.300 -0.072 0.000 1.374 220 I CB -1.311 36.594 38.000 -0.159 0.000 1.057 220 I HN 0.364 nan 8.210 nan 0.000 0.413 221 R N 0.815 121.272 120.500 -0.071 0.000 2.073 221 R HA -0.175 4.165 4.340 0.001 0.000 0.234 221 R C 2.350 178.623 176.300 -0.043 0.000 1.134 221 R CA 1.495 57.563 56.100 -0.054 0.000 0.952 221 R CB -0.105 30.163 30.300 -0.053 0.000 0.850 221 R HN 0.294 nan 8.270 nan 0.000 0.433 222 K N -0.010 120.364 120.400 -0.044 0.000 2.032 222 K HA -0.158 4.162 4.320 0.001 0.000 0.209 222 K C 0.880 177.456 176.600 -0.040 0.000 1.048 222 K CA 1.304 57.569 56.287 -0.037 0.000 0.927 222 K CB -0.104 32.374 32.500 -0.037 0.000 0.712 222 K HN 0.260 nan 8.250 nan 0.000 0.441 223 N N 0.091 118.754 118.700 -0.061 0.000 2.741 223 N HA -0.182 4.558 4.740 0.001 0.000 0.250 223 N C 0.311 175.780 175.510 -0.068 0.000 1.115 223 N CA 1.006 53.992 53.050 -0.106 0.000 0.724 223 N CB -0.706 37.699 38.487 -0.138 0.000 1.090 223 N HN 0.484 nan 8.380 nan 0.000 0.558 224 T N -4.648 109.895 114.554 -0.019 0.000 3.037 224 T HA 0.101 4.451 4.350 0.001 0.000 0.251 224 T C 0.405 175.153 174.700 0.079 0.000 1.079 224 T CA 0.367 62.486 62.100 0.032 0.000 1.067 224 T CB 0.391 69.274 68.868 0.026 0.000 0.948 224 T HN 0.054 nan 8.240 nan 0.000 0.496 225 D N 1.796 122.221 120.400 0.041 0.000 2.886 225 D HA 0.413 5.053 4.640 0.001 0.000 0.355 225 D C -1.008 175.389 176.300 0.162 0.000 1.274 225 D CA -0.101 53.948 54.000 0.081 0.000 0.836 225 D CB 1.486 42.140 40.800 -0.244 0.000 1.109 225 D HN 0.229 nan 8.370 nan 0.000 0.488 226 V N 0.632 120.699 119.914 0.256 0.000 2.487 226 V HA 0.817 4.937 4.120 0.001 0.000 0.298 226 V C 0.027 176.385 176.094 0.441 0.000 1.028 226 V CA -0.736 61.734 62.300 0.283 0.000 0.860 226 V CB 1.820 33.632 31.823 -0.019 0.000 0.991 226 V HN 0.332 nan 8.190 nan 0.000 0.427 227 A N 5.205 128.331 122.820 0.510 0.000 2.485 227 A HA 1.000 5.320 4.320 0.001 0.000 0.292 227 A C -0.818 177.025 177.584 0.431 0.000 1.147 227 A CA -0.741 51.556 52.037 0.434 0.000 0.750 227 A CB 1.866 21.000 19.000 0.225 0.000 1.331 227 A HN 1.077 nan 8.150 nan 0.000 0.419 228 I N -1.959 118.819 120.570 0.346 0.000 2.530 228 I HA 0.812 4.982 4.170 0.001 0.000 0.297 228 I C -1.352 175.081 176.117 0.527 0.000 1.011 228 I CA -0.778 60.751 61.300 0.381 0.000 1.107 228 I CB 1.939 40.031 38.000 0.153 0.000 1.285 228 I HN 0.711 nan 8.210 nan 0.000 0.436 229 Y N 6.053 126.651 120.300 0.498 0.000 2.386 229 Y HA 0.628 5.178 4.550 0.001 0.000 0.334 229 Y C -1.472 174.534 175.900 0.175 0.000 1.002 229 Y CA -0.847 57.446 58.100 0.322 0.000 1.068 229 Y CB 1.763 40.332 38.460 0.182 0.000 1.203 229 Y HN 0.791 nan 8.280 nan 0.000 0.443 233 K N 0.000 120.044 120.400 -0.593 0.000 2.780 233 K HA 0.000 4.320 4.320 0.001 0.000 0.191 233 K CA 0.000 55.920 56.287 -0.611 0.000 0.838 233 K CB 0.000 32.060 32.500 -0.733 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543