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 2xmr_1_C DATA FIRST_RESID 24 DATA SEQUENCE AKTHSVETPY GSVTFTVYGT PAPARPAILT YHDVGLNYKS CFQPLFQFED DATA SEQUENCE MQEIIQNFVR VHVDAPGMEE GAPVFPLGYQ YPSLDQLADM IPCVLQYLNF DATA SEQUENCE STIIGVGVGA GAYILARYAL NHPDTVEGLV LINIDPNAKG WMDWAAHKLT DATA SEQUENCE GLTSSIPEMI LGHLFSQEEL SGNSELIQKY RNIITHAPNL DNIELYWNSY DATA SEQUENCE NNRRDLNFER GGDITLRCPV MLVVGDQAPH EDAVVECNSK LDPTQTSFLK DATA SEQUENCE MADSGGQPQL TQPGKLTEAF KYFLQGMGYM A 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.410 177.584 -0.290 0.000 1.274 24 A CA 0.000 51.868 52.037 -0.282 0.000 0.836 24 A CB 0.000 18.902 19.000 -0.163 0.000 0.831 25 K N -0.563 119.707 120.400 -0.217 0.000 2.221 25 K HA 0.842 5.163 4.320 0.001 0.000 0.243 25 K C -0.537 175.892 176.600 -0.285 0.000 0.968 25 K CA -0.665 55.480 56.287 -0.235 0.000 0.846 25 K CB 1.619 33.975 32.500 -0.239 0.000 1.141 25 K HN -0.011 nan 8.250 nan 0.000 0.434 26 T N 1.734 116.060 114.554 -0.380 0.000 2.799 26 T HA 0.285 4.635 4.350 0.001 0.000 0.286 26 T C -1.019 173.298 174.700 -0.639 0.000 0.973 26 T CA -0.454 61.421 62.100 -0.375 0.000 1.035 26 T CB 0.286 69.004 68.868 -0.251 0.000 0.932 26 T HN 0.524 nan 8.240 nan 0.000 0.469 27 H N 0.177 118.881 119.070 -0.611 0.000 2.834 27 H HA 0.745 5.301 4.556 0.001 0.000 0.369 27 H C -0.427 174.329 175.328 -0.954 0.000 1.174 27 H CA -0.711 54.859 56.048 -0.797 0.000 1.165 27 H CB 1.807 30.956 29.762 -1.022 0.000 1.820 27 H HN 0.555 nan 8.280 nan 0.000 0.558 28 S N 0.963 116.319 115.700 -0.574 0.000 2.547 28 S HA 0.626 5.097 4.470 0.001 0.000 0.281 28 S C -1.335 173.075 174.600 -0.318 0.000 1.118 28 S CA -0.630 57.346 58.200 -0.374 0.000 0.947 28 S CB 0.606 63.685 63.200 -0.201 0.000 1.053 28 S HN 0.666 nan 8.310 nan 0.000 0.482 29 V N 1.917 121.754 119.914 -0.128 0.000 2.823 29 V HA 0.734 4.855 4.120 0.001 0.000 0.312 29 V C -0.599 175.499 176.094 0.007 0.000 1.072 29 V CA -0.905 61.350 62.300 -0.074 0.000 0.937 29 V CB 1.549 33.353 31.823 -0.031 0.000 1.013 29 V HN 0.896 nan 8.190 nan 0.000 0.430 30 E N 2.235 122.445 120.200 0.016 0.000 2.343 30 E HA 0.602 4.953 4.350 0.001 0.000 0.269 30 E C 0.141 176.751 176.600 0.017 0.000 1.047 30 E CA -0.002 56.412 56.400 0.023 0.000 0.874 30 E CB 1.526 31.238 29.700 0.020 0.000 1.033 30 E HN 1.078 nan 8.360 nan 0.000 0.409 31 T N -1.343 113.211 114.554 0.001 0.000 2.812 31 T HA 0.358 4.709 4.350 0.001 0.000 0.294 31 T C -2.328 172.276 174.700 -0.159 0.000 1.159 31 T CA -1.799 60.274 62.100 -0.045 0.000 1.008 31 T CB 1.283 70.166 68.868 0.025 0.000 1.289 31 T HN 0.071 nan 8.240 nan 0.000 0.514 32 P HA 0.129 nan 4.420 nan 0.000 0.234 32 P C -0.285 176.647 177.300 -0.614 0.000 1.167 32 P CA 0.622 63.392 63.100 -0.549 0.000 0.763 32 P CB -0.286 30.944 31.700 -0.783 0.000 0.835 33 Y N -1.185 119.111 120.300 -0.006 0.000 2.696 33 Y HA 0.543 5.094 4.550 0.001 0.000 0.260 33 Y C 1.432 177.318 175.900 -0.023 0.000 1.165 33 Y CA -0.218 57.861 58.100 -0.035 0.000 1.189 33 Y CB 0.034 38.463 38.460 -0.051 0.000 1.180 33 Y HN -0.057 nan 8.280 nan 0.000 0.538 34 G N 0.545 109.392 108.800 0.078 0.000 2.631 34 G HA2 -0.046 3.915 3.960 0.001 0.000 0.504 34 G HA3 -0.046 3.915 3.960 0.001 0.000 0.504 34 G C -0.463 174.499 174.900 0.102 0.000 1.306 34 G CA -0.608 44.558 45.100 0.110 0.000 0.897 34 G HN 0.570 nan 8.290 nan 0.000 0.520 35 S N -1.582 114.189 115.700 0.118 0.000 2.616 35 S HA 0.799 5.269 4.470 0.001 0.000 0.277 35 S C -0.106 174.559 174.600 0.108 0.000 1.234 35 S CA 0.213 58.468 58.200 0.091 0.000 1.028 35 S CB 1.908 65.147 63.200 0.065 0.000 0.988 35 S HN 2.229 nan 8.310 nan 0.000 0.522 36 V N 1.667 121.640 119.914 0.098 0.000 2.962 36 V HA 0.721 4.842 4.120 0.001 0.000 0.313 36 V C -0.593 175.569 176.094 0.114 0.000 1.099 36 V CA -0.277 62.096 62.300 0.122 0.000 0.971 36 V CB 2.427 34.336 31.823 0.144 0.000 1.028 36 V HN 1.162 nan 8.190 nan 0.000 0.430 37 T N 6.197 120.807 114.554 0.093 0.000 2.918 37 T HA 0.862 5.213 4.350 0.001 0.000 0.286 37 T C -1.085 173.686 174.700 0.118 0.000 1.026 37 T CA -0.099 61.985 62.100 -0.028 0.000 1.031 37 T CB 1.210 70.045 68.868 -0.056 0.000 1.046 37 T HN 0.758 nan 8.240 nan 0.000 0.479 38 F N -1.408 118.512 119.950 -0.051 0.000 2.693 38 F HA 0.735 5.263 4.527 0.001 0.000 0.309 38 F C -0.891 174.900 175.800 -0.015 0.000 1.129 38 F CA -1.081 56.892 58.000 -0.045 0.000 0.948 38 F CB 0.927 39.878 39.000 -0.080 0.000 1.315 38 F HN 0.369 nan 8.300 nan 0.000 0.447 39 T N 1.676 116.315 114.554 0.141 0.000 2.841 39 T HA 0.683 5.034 4.350 0.001 0.000 0.283 39 T C -1.228 173.525 174.700 0.088 0.000 1.000 39 T CA -0.718 61.400 62.100 0.029 0.000 0.977 39 T CB 2.019 70.861 68.868 -0.045 0.000 0.979 39 T HN 0.604 nan 8.240 nan 0.000 0.446 40 V N 3.588 123.515 119.914 0.022 0.000 2.448 40 V HA 0.522 4.642 4.120 0.001 0.000 0.295 40 V C -1.300 174.750 176.094 -0.074 0.000 1.025 40 V CA -0.800 61.543 62.300 0.072 0.000 0.859 40 V CB 0.861 32.782 31.823 0.163 0.000 0.988 40 V HN 0.809 nan 8.190 nan 0.000 0.431 41 Y N 1.904 122.231 120.300 0.044 0.000 2.485 41 Y HA 0.846 5.397 4.550 0.001 0.000 0.345 41 Y C 0.668 176.620 175.900 0.086 0.000 0.998 41 Y CA 0.150 58.297 58.100 0.078 0.000 1.059 41 Y CB 2.348 40.870 38.460 0.104 0.000 1.234 41 Y HN 0.970 nan 8.280 nan 0.000 0.461 42 G N 0.567 109.514 108.800 0.246 0.000 2.570 42 G HA2 -0.005 3.956 3.960 0.001 0.000 0.686 42 G HA3 -0.005 3.956 3.960 0.001 0.000 0.686 42 G C -0.786 174.185 174.900 0.118 0.000 1.257 42 G CA -0.651 44.556 45.100 0.178 0.000 0.846 42 G HN 0.721 nan 8.290 nan 0.000 0.627 43 T N 1.338 115.943 114.554 0.084 0.000 2.909 43 T HA 0.645 4.995 4.350 0.001 0.000 0.289 43 T C -1.767 172.947 174.700 0.023 0.000 1.005 43 T CA -0.789 61.342 62.100 0.052 0.000 1.084 43 T CB 0.592 69.483 68.868 0.037 0.000 0.975 43 T HN 0.529 nan 8.240 nan 0.000 0.509 44 P HA 0.310 nan 4.420 nan 0.000 0.264 44 P C -1.454 175.807 177.300 -0.066 0.000 1.183 44 P CA -0.140 62.953 63.100 -0.012 0.000 0.763 44 P CB 0.364 32.071 31.700 0.011 0.000 0.807 45 A N 5.296 128.038 122.820 -0.130 0.000 2.709 45 A HA 0.425 4.746 4.320 0.001 0.000 0.332 45 A C -1.324 176.151 177.584 -0.181 0.000 1.241 45 A CA -1.058 50.876 52.037 -0.171 0.000 0.782 45 A CB 0.493 19.348 19.000 -0.241 0.000 1.109 45 A HN 0.347 nan 8.150 nan 0.000 0.472 46 P HA -0.175 nan 4.420 nan 0.000 0.216 46 P C 0.937 178.183 177.300 -0.091 0.000 1.153 46 P CA 2.036 65.080 63.100 -0.093 0.000 0.858 46 P CB 0.312 31.979 31.700 -0.055 0.000 0.789 47 A N -0.845 121.921 122.820 -0.090 0.000 2.708 47 A HA 0.264 4.585 4.320 0.001 0.000 0.293 47 A C 0.433 177.979 177.584 -0.064 0.000 1.303 47 A CA -0.277 51.731 52.037 -0.049 0.000 0.949 47 A CB -0.178 18.812 19.000 -0.016 0.000 1.121 47 A HN -0.025 nan 8.150 nan 0.000 0.542 48 R N 0.688 121.098 120.500 -0.150 0.000 2.744 48 R HA 0.488 4.829 4.340 0.001 0.000 0.279 48 R C -3.259 172.968 176.300 -0.121 0.000 0.977 48 R CA -2.172 53.787 56.100 -0.235 0.000 0.906 48 R CB 1.459 31.459 30.300 -0.500 0.000 1.197 48 R HN 0.105 nan 8.270 nan 0.000 0.463 49 P HA 0.158 nan 4.420 nan 0.000 0.275 49 P C -0.599 176.736 177.300 0.058 0.000 1.228 49 P CA -0.360 62.764 63.100 0.041 0.000 0.786 49 P CB 0.654 32.427 31.700 0.121 0.000 0.927 50 A N 3.746 126.540 122.820 -0.043 0.000 2.425 50 A HA 0.294 4.614 4.320 0.001 0.000 0.249 50 A C 0.549 178.166 177.584 0.054 0.000 1.084 50 A CA -0.479 51.543 52.037 -0.026 0.000 0.781 50 A CB -0.518 18.461 19.000 -0.036 0.000 1.019 50 A HN 0.505 nan 8.150 nan 0.000 0.490 51 I N 2.486 123.086 120.570 0.049 0.000 2.337 51 I HA 0.235 4.406 4.170 0.001 0.000 0.291 51 I C -0.162 175.912 176.117 -0.071 0.000 1.046 51 I CA 0.182 61.495 61.300 0.021 0.000 1.324 51 I CB 0.596 38.625 38.000 0.048 0.000 1.409 51 I HN 0.570 nan 8.210 nan 0.000 0.494 52 L N 7.718 128.910 121.223 -0.051 0.000 2.349 52 L HA 0.547 4.888 4.340 0.001 0.000 0.278 52 L C 0.119 176.935 176.870 -0.091 0.000 0.996 52 L CA -0.137 54.642 54.840 -0.101 0.000 0.825 52 L CB 1.748 43.772 42.059 -0.058 0.000 1.243 52 L HN 0.687 nan 8.230 nan 0.000 0.412 53 T N 1.035 115.502 114.554 -0.146 0.000 2.918 53 T HA 0.531 4.882 4.350 0.001 0.000 0.286 53 T C -1.113 173.649 174.700 0.103 0.000 1.026 53 T CA -0.491 61.509 62.100 -0.167 0.000 1.031 53 T CB 1.594 70.123 68.868 -0.565 0.000 1.046 53 T HN 0.473 nan 8.240 nan 0.000 0.479 54 Y N 2.694 123.103 120.300 0.182 0.000 2.332 54 Y HA 0.382 4.933 4.550 0.001 0.000 0.325 54 Y C 0.059 176.227 175.900 0.446 0.000 1.054 54 Y CA -1.126 57.119 58.100 0.242 0.000 1.119 54 Y CB 1.158 39.689 38.460 0.118 0.000 1.168 54 Y HN 1.102 nan 8.280 nan 0.000 0.439 55 H N 0.764 120.232 119.070 0.664 0.000 2.509 55 H HA 0.478 5.035 4.556 0.001 0.000 0.360 55 H C -0.591 175.003 175.328 0.443 0.000 1.398 55 H CA -0.643 55.677 56.048 0.453 0.000 1.429 55 H CB 0.668 30.596 29.762 0.276 0.000 1.611 55 H HN 0.449 nan 8.280 nan 0.000 0.606 56 D N -0.699 119.943 120.400 0.404 0.000 2.388 56 D HA 0.172 4.813 4.640 0.001 0.000 0.254 56 D C -0.321 176.193 176.300 0.357 0.000 1.111 56 D CA -0.761 53.389 54.000 0.249 0.000 0.993 56 D CB 1.400 42.220 40.800 0.033 0.000 1.118 56 D HN 0.393 nan 8.370 nan 0.000 0.502 57 V N 1.326 121.224 119.914 -0.027 0.000 2.617 57 V HA 0.363 4.484 4.120 0.001 0.000 0.304 57 V C 1.626 177.776 176.094 0.094 0.000 1.040 57 V CA 1.387 63.617 62.300 -0.117 0.000 1.149 57 V CB 0.402 32.025 31.823 -0.334 0.000 0.914 57 V HN 0.931 nan 8.190 nan 0.000 0.487 58 G N 3.697 112.602 108.800 0.175 0.000 2.213 58 G HA2 -0.184 3.777 3.960 0.001 0.000 0.226 58 G HA3 -0.184 3.777 3.960 0.001 0.000 0.226 58 G C -0.125 174.835 174.900 0.100 0.000 0.992 58 G CA 0.134 45.288 45.100 0.090 0.000 0.632 58 G HN 0.552 nan 8.290 nan 0.000 0.511 59 L N 0.356 121.662 121.223 0.137 0.000 2.260 59 L HA 0.758 5.099 4.340 0.001 0.000 0.265 59 L C 0.249 176.949 176.870 -0.284 0.000 1.015 59 L CA -0.962 53.885 54.840 0.011 0.000 0.826 59 L CB 1.654 43.738 42.059 0.042 0.000 1.373 59 L HN 0.383 nan 8.230 nan 0.000 0.450 60 N N -1.722 116.715 118.700 -0.438 0.000 3.167 60 N HA 0.123 4.863 4.740 0.001 0.000 0.323 60 N C 0.399 175.715 175.510 -0.323 0.000 1.478 60 N CA -0.806 51.774 53.050 -0.783 0.000 0.753 60 N CB 0.038 38.336 38.487 -0.316 0.000 1.721 60 N HN 0.621 nan 8.380 nan 0.000 0.618 61 Y N 0.162 120.400 120.300 -0.102 0.000 2.114 61 Y HA -0.192 4.359 4.550 0.001 0.000 0.282 61 Y C 2.234 178.160 175.900 0.045 0.000 1.165 61 Y CA 2.612 60.779 58.100 0.110 0.000 1.148 61 Y CB -0.139 38.385 38.460 0.107 0.000 0.972 61 Y HN 0.710 nan 8.280 nan 0.000 0.504 62 K N 0.119 120.349 120.400 -0.283 0.000 2.026 62 K HA -0.154 4.167 4.320 0.001 0.000 0.208 62 K C 2.219 178.651 176.600 -0.280 0.000 1.048 62 K CA 1.865 57.930 56.287 -0.369 0.000 0.929 62 K CB -0.387 32.065 32.500 -0.081 0.000 0.713 62 K HN 0.485 nan 8.250 nan 0.000 0.439 63 S N -0.788 114.810 115.700 -0.170 0.000 2.496 63 S HA -0.081 4.389 4.470 0.001 0.000 0.224 63 S C 2.172 176.783 174.600 0.018 0.000 0.996 63 S CA 0.570 58.735 58.200 -0.058 0.000 0.927 63 S CB -0.302 62.860 63.200 -0.063 0.000 0.774 63 S HN 0.492 nan 8.310 nan 0.000 0.524 64 C N -0.350 118.863 119.300 -0.146 0.000 2.520 64 C HA 0.474 4.934 4.460 0.001 0.000 0.291 64 C C 1.597 176.333 174.990 -0.423 0.000 1.364 64 C CA 0.041 58.879 59.018 -0.300 0.000 1.781 64 C CB -0.857 26.666 27.740 -0.362 0.000 2.171 64 C HN 0.560 nan 8.230 nan 0.000 0.516 65 F N 0.171 120.016 119.950 -0.175 0.000 2.752 65 F HA 0.260 4.787 4.527 0.001 0.000 0.310 65 F C 2.198 177.903 175.800 -0.159 0.000 1.097 65 F CA 0.333 58.291 58.000 -0.070 0.000 1.238 65 F CB -0.634 38.410 39.000 0.073 0.000 1.061 65 F HN 0.215 nan 8.300 nan 0.000 0.591 66 Q N 1.335 120.888 119.800 -0.412 0.000 2.096 66 Q HA -0.160 4.181 4.340 0.001 0.000 0.204 66 Q C -0.870 175.128 176.000 -0.003 0.000 0.982 66 Q CA 2.055 57.680 55.803 -0.296 0.000 0.850 66 Q CB -0.967 27.526 28.738 -0.408 0.000 0.901 66 Q HN 0.169 nan 8.270 nan 0.000 0.422 67 P HA -0.169 nan 4.420 nan 0.000 0.218 67 P C 1.213 178.552 177.300 0.065 0.000 1.148 67 P CA 0.929 64.053 63.100 0.041 0.000 0.822 67 P CB -0.079 31.631 31.700 0.017 0.000 0.784 68 L N -1.894 119.369 121.223 0.065 0.000 2.044 68 L HA -0.023 4.318 4.340 0.001 0.000 0.205 68 L C 2.077 178.937 176.870 -0.017 0.000 1.075 68 L CA 1.855 56.691 54.840 -0.007 0.000 0.747 68 L CB -1.267 40.790 42.059 -0.003 0.000 0.903 68 L HN -0.172 nan 8.230 nan 0.000 0.435 69 F N -0.360 119.628 119.950 0.064 0.000 2.407 69 F HA -0.068 4.460 4.527 0.002 0.000 0.299 69 F C 2.434 178.271 175.800 0.061 0.000 1.097 69 F CA 1.042 59.077 58.000 0.059 0.000 1.422 69 F CB -0.284 38.746 39.000 0.049 0.000 1.067 69 F HN 0.223 nan 8.300 nan 0.000 0.539 70 Q N -0.950 118.968 119.800 0.197 0.000 2.425 70 Q HA -0.025 4.316 4.340 0.001 0.000 0.204 70 Q C 0.251 176.334 176.000 0.138 0.000 0.933 70 Q CA -0.175 55.709 55.803 0.136 0.000 0.939 70 Q CB 0.007 28.810 28.738 0.108 0.000 1.044 70 Q HN 0.249 nan 8.270 nan 0.000 0.513 71 F N 1.711 121.659 119.950 -0.003 0.000 2.578 71 F HA -0.082 4.446 4.527 0.002 0.000 0.376 71 F C 1.311 177.105 175.800 -0.011 0.000 1.085 71 F CA 0.082 58.071 58.000 -0.018 0.000 1.260 71 F CB 0.880 39.852 39.000 -0.047 0.000 1.095 71 F HN -0.104 nan 8.300 nan 0.000 0.573 72 E N 2.427 122.287 120.200 -0.566 0.000 2.110 72 E HA -0.182 4.169 4.350 0.001 0.000 0.193 72 E C 1.520 177.944 176.600 -0.294 0.000 0.988 72 E CA 1.792 57.979 56.400 -0.354 0.000 0.804 72 E CB -0.071 29.437 29.700 -0.320 0.000 0.745 72 E HN 0.713 nan 8.360 nan 0.000 0.458 73 D N -0.651 119.469 120.400 -0.466 0.000 2.144 73 D HA -0.153 4.488 4.640 0.001 0.000 0.200 73 D C 1.744 178.060 176.300 0.026 0.000 0.978 73 D CA 0.866 54.782 54.000 -0.141 0.000 0.833 73 D CB -0.187 40.600 40.800 -0.021 0.000 0.961 73 D HN 0.198 nan 8.370 nan 0.000 0.470 74 M N 0.659 120.324 119.600 0.109 0.000 2.099 74 M HA -0.126 4.355 4.480 0.001 0.000 0.262 74 M C 1.803 178.136 176.300 0.055 0.000 1.067 74 M CA 1.416 56.759 55.300 0.072 0.000 1.124 74 M CB -0.389 32.210 32.600 -0.002 0.000 1.353 74 M HN -0.207 nan 8.290 nan 0.000 0.410 75 Q N 0.178 120.006 119.800 0.047 0.000 2.112 75 Q HA -0.282 4.059 4.340 0.001 0.000 0.206 75 Q C 2.109 178.157 176.000 0.081 0.000 0.987 75 Q CA 2.317 58.163 55.803 0.072 0.000 0.858 75 Q CB -0.638 28.125 28.738 0.042 0.000 0.905 75 Q HN 0.797 nan 8.270 nan 0.000 0.420 76 E N 0.053 120.282 120.200 0.049 0.000 2.085 76 E HA -0.166 4.185 4.350 0.001 0.000 0.194 76 E C 1.990 178.648 176.600 0.098 0.000 0.994 76 E CA 0.938 57.371 56.400 0.055 0.000 0.801 76 E CB -0.100 29.614 29.700 0.023 0.000 0.743 76 E HN 0.333 nan 8.360 nan 0.000 0.453 77 I N 1.174 121.816 120.570 0.121 0.000 2.286 77 I HA -0.184 3.987 4.170 0.001 0.000 0.245 77 I C 2.350 178.636 176.117 0.281 0.000 1.104 77 I CA 0.914 62.320 61.300 0.176 0.000 1.397 77 I CB -0.133 37.970 38.000 0.171 0.000 1.072 77 I HN 0.322 nan 8.210 nan 0.000 0.417 78 I N -1.963 118.769 120.570 0.271 0.000 3.428 78 I HA -0.070 4.101 4.170 0.001 0.000 0.286 78 I C 2.169 178.497 176.117 0.353 0.000 1.287 78 I CA 0.606 62.128 61.300 0.369 0.000 1.396 78 I CB -0.566 37.615 38.000 0.301 0.000 1.062 78 I HN 0.288 nan 8.210 nan 0.000 0.471 79 Q N 2.403 122.344 119.800 0.234 0.000 2.197 79 Q HA -0.251 4.090 4.340 0.001 0.000 0.211 79 Q C 0.969 177.035 176.000 0.110 0.000 0.993 79 Q CA 2.424 58.318 55.803 0.152 0.000 0.883 79 Q CB -0.190 28.610 28.738 0.103 0.000 0.916 79 Q HN 0.728 nan 8.270 nan 0.000 0.418 80 N N -1.326 117.427 118.700 0.088 0.000 2.276 80 N HA 0.151 4.892 4.740 0.001 0.000 0.212 80 N C -1.175 174.101 175.510 -0.391 0.000 1.127 80 N CA -0.317 52.639 53.050 -0.157 0.000 0.834 80 N CB 0.478 38.803 38.487 -0.270 0.000 1.014 80 N HN -0.004 nan 8.380 nan 0.000 0.491 81 F N -0.553 119.393 119.950 -0.007 0.000 2.588 81 F HA 0.409 4.937 4.527 0.002 0.000 0.314 81 F C 0.032 175.825 175.800 -0.011 0.000 1.069 81 F CA -1.246 56.733 58.000 -0.035 0.000 0.931 81 F CB 1.030 40.033 39.000 0.006 0.000 1.260 81 F HN -0.320 nan 8.300 nan 0.000 0.465 82 V N 2.803 122.789 119.914 0.120 0.000 2.607 82 V HA 0.643 4.764 4.120 0.001 0.000 0.289 82 V C -0.812 175.340 176.094 0.097 0.000 1.053 82 V CA -0.378 61.972 62.300 0.082 0.000 0.996 82 V CB 1.324 33.132 31.823 -0.025 0.000 0.995 82 V HN 0.732 nan 8.190 nan 0.000 0.476 83 R N 3.918 124.459 120.500 0.069 0.000 2.599 83 R HA 0.727 5.068 4.340 0.001 0.000 0.295 83 R C -1.448 174.704 176.300 -0.248 0.000 0.963 83 R CA -0.442 55.573 56.100 -0.142 0.000 0.883 83 R CB 2.255 32.422 30.300 -0.221 0.000 1.171 83 R HN 0.546 nan 8.270 nan 0.000 0.450 84 V N 4.052 123.746 119.914 -0.367 0.000 2.376 84 V HA 0.315 4.436 4.120 0.001 0.000 0.287 84 V C -0.689 175.161 176.094 -0.407 0.000 1.015 84 V CA -0.857 61.294 62.300 -0.248 0.000 0.834 84 V CB 1.289 33.050 31.823 -0.104 0.000 1.001 84 V HN 0.701 nan 8.190 nan 0.000 0.428 85 H N 3.711 122.719 119.070 -0.104 0.000 2.623 85 H HA 0.429 4.986 4.556 0.001 0.000 0.299 85 H C -0.332 174.970 175.328 -0.044 0.000 1.052 85 H CA -0.373 55.545 56.048 -0.217 0.000 1.231 85 H CB 1.783 31.131 29.762 -0.689 0.000 1.389 85 H HN 0.385 nan 8.280 nan 0.000 0.469 86 V N 4.055 124.002 119.914 0.055 0.000 2.546 86 V HA 0.034 4.155 4.120 0.001 0.000 0.284 86 V C 0.603 176.708 176.094 0.017 0.000 1.050 86 V CA -0.438 61.847 62.300 -0.024 0.000 0.981 86 V CB 1.304 32.956 31.823 -0.284 0.000 0.990 86 V HN 0.638 nan 8.190 nan 0.000 0.474 87 D N 3.621 124.070 120.400 0.081 0.000 2.329 87 D HA 0.500 5.141 4.640 0.001 0.000 0.232 87 D C 0.337 176.700 176.300 0.105 0.000 1.088 87 D CA 0.014 54.129 54.000 0.191 0.000 0.835 87 D CB 1.946 42.826 40.800 0.133 0.000 1.078 87 D HN 0.732 nan 8.370 nan 0.000 0.495 88 A N 4.121 127.040 122.820 0.164 0.000 2.547 88 A HA 0.207 4.528 4.320 0.001 0.000 0.233 88 A C -2.110 175.575 177.584 0.167 0.000 1.067 88 A CA -0.656 51.401 52.037 0.032 0.000 0.763 88 A CB -0.396 18.503 19.000 -0.169 0.000 1.007 88 A HN 0.318 nan 8.150 nan 0.000 0.506 89 P HA 0.188 nan 4.420 nan 0.000 0.261 89 P C 0.970 178.553 177.300 0.473 0.000 1.173 89 P CA 2.071 65.362 63.100 0.319 0.000 0.760 89 P CB 0.351 32.207 31.700 0.261 0.000 0.783 90 G N 2.929 111.861 108.800 0.219 0.000 2.179 90 G HA2 -0.272 3.689 3.960 0.001 0.000 0.260 90 G HA3 -0.272 3.689 3.960 0.001 0.000 0.260 90 G C 0.654 175.549 174.900 -0.008 0.000 0.977 90 G CA 0.089 45.149 45.100 -0.066 0.000 0.641 90 G HN 0.424 nan 8.290 nan 0.000 0.533 91 M N 0.721 120.364 119.600 0.072 0.000 2.331 91 M HA 0.225 4.706 4.480 0.001 0.000 0.266 91 M C 1.203 177.505 176.300 0.003 0.000 1.055 91 M CA 0.338 55.672 55.300 0.056 0.000 1.048 91 M CB -0.310 32.371 32.600 0.134 0.000 1.460 91 M HN 0.574 nan 8.290 nan 0.000 0.519 92 E N 2.642 122.848 120.200 0.009 0.000 2.408 92 E HA 0.022 4.373 4.350 0.001 0.000 0.259 92 E C -0.323 176.261 176.600 -0.025 0.000 1.110 92 E CA -0.139 56.261 56.400 -0.001 0.000 0.929 92 E CB 0.596 30.294 29.700 -0.003 0.000 0.971 92 E HN 0.464 nan 8.360 nan 0.000 0.438 93 E N 0.528 120.717 120.200 -0.017 0.000 2.415 93 E HA 0.206 4.557 4.350 0.001 0.000 0.263 93 E C 0.633 177.208 176.600 -0.041 0.000 0.995 93 E CA 0.214 56.597 56.400 -0.027 0.000 0.915 93 E CB -0.046 29.646 29.700 -0.013 0.000 0.951 93 E HN 0.798 nan 8.360 nan 0.000 0.449 94 G N 2.137 110.907 108.800 -0.049 0.000 2.153 94 G HA2 -0.304 3.656 3.960 0.001 0.000 0.252 94 G HA3 -0.304 3.656 3.960 0.001 0.000 0.252 94 G C 0.355 175.208 174.900 -0.077 0.000 0.994 94 G CA -0.003 45.063 45.100 -0.057 0.000 0.698 94 G HN 1.023 nan 8.290 nan 0.000 0.521 95 A N 0.840 123.605 122.820 -0.093 0.000 2.477 95 A HA 0.636 4.957 4.320 0.001 0.000 0.246 95 A C -0.634 176.842 177.584 -0.180 0.000 1.078 95 A CA -0.329 51.624 52.037 -0.141 0.000 0.770 95 A CB 0.279 19.186 19.000 -0.153 0.000 1.011 95 A HN 0.361 nan 8.150 nan 0.000 0.494 96 P HA 0.247 nan 4.420 nan 0.000 0.274 96 P C -0.546 176.552 177.300 -0.336 0.000 1.231 96 P CA -0.270 62.699 63.100 -0.220 0.000 0.790 96 P CB 0.605 32.194 31.700 -0.185 0.000 0.951 97 V N 3.239 123.021 119.914 -0.220 0.000 2.508 97 V HA 0.042 4.163 4.120 0.001 0.000 0.281 97 V C 0.776 176.761 176.094 -0.182 0.000 1.041 97 V CA -0.093 62.086 62.300 -0.202 0.000 1.016 97 V CB -1.063 30.717 31.823 -0.071 0.000 0.984 97 V HN 0.319 nan 8.190 nan 0.000 0.478 98 F N 6.278 126.163 119.950 -0.108 0.000 2.589 98 F HA 0.232 4.760 4.527 0.001 0.000 0.352 98 F C -1.287 174.486 175.800 -0.046 0.000 1.168 98 F CA -1.480 56.395 58.000 -0.208 0.000 1.353 98 F CB -0.553 38.203 39.000 -0.408 0.000 1.116 98 F HN 0.351 nan 8.300 nan 0.000 0.608 99 P HA 0.106 nan 4.420 nan 0.000 0.274 99 P C -0.688 176.743 177.300 0.219 0.000 1.246 99 P CA -0.627 62.590 63.100 0.195 0.000 0.795 99 P CB 0.433 32.253 31.700 0.200 0.000 1.006 100 L N 0.803 122.119 121.223 0.156 0.000 2.514 100 L HA 0.102 4.443 4.340 0.001 0.000 0.280 100 L C 1.930 178.891 176.870 0.152 0.000 1.223 100 L CA 1.666 56.590 54.840 0.140 0.000 0.864 100 L CB -1.531 40.587 42.059 0.098 0.000 1.118 100 L HN 0.910 nan 8.230 nan 0.000 0.494 101 G N 2.756 111.641 108.800 0.143 0.000 2.189 101 G HA2 -0.369 3.591 3.960 0.001 0.000 0.267 101 G HA3 -0.369 3.591 3.960 0.001 0.000 0.267 101 G C 0.288 175.263 174.900 0.125 0.000 0.975 101 G CA 0.457 45.625 45.100 0.114 0.000 0.644 101 G HN 0.689 nan 8.290 nan 0.000 0.537 102 Y N 1.907 122.246 120.300 0.066 0.000 2.810 102 Y HA 0.299 4.850 4.550 0.001 0.000 0.332 102 Y C 0.740 176.647 175.900 0.012 0.000 1.243 102 Y CA 0.383 58.499 58.100 0.027 0.000 1.537 102 Y CB 0.602 39.077 38.460 0.025 0.000 1.265 102 Y HN 0.275 nan 8.280 nan 0.000 0.572 103 Q N 7.188 126.635 119.800 -0.588 0.000 2.441 103 Q HA 0.045 4.386 4.340 0.001 0.000 0.234 103 Q C -1.105 174.653 176.000 -0.403 0.000 1.078 103 Q CA -0.275 55.313 55.803 -0.359 0.000 0.907 103 Q CB 0.179 28.745 28.738 -0.286 0.000 1.269 103 Q HN 0.706 nan 8.270 nan 0.000 0.502 104 Y N 3.968 124.173 120.300 -0.158 0.000 2.411 104 Y HA 0.155 4.706 4.550 0.001 0.000 0.333 104 Y C -1.838 174.043 175.900 -0.033 0.000 1.186 104 Y CA -1.617 56.474 58.100 -0.015 0.000 1.381 104 Y CB 0.544 39.079 38.460 0.126 0.000 1.273 104 Y HN 0.429 nan 8.280 nan 0.000 0.546 105 P HA 0.039 nan 4.420 nan 0.000 0.267 105 P C -0.945 176.321 177.300 -0.058 0.000 1.200 105 P CA -0.113 62.830 63.100 -0.262 0.000 0.772 105 P CB 0.493 31.983 31.700 -0.349 0.000 0.855 106 S N 1.882 117.532 115.700 -0.083 0.000 2.600 106 S HA 0.125 4.596 4.470 0.001 0.000 0.265 106 S C 1.437 176.033 174.600 -0.006 0.000 1.325 106 S CA -0.564 57.624 58.200 -0.020 0.000 1.002 106 S CB -0.019 63.142 63.200 -0.064 0.000 0.921 106 S HN 0.321 nan 8.310 nan 0.000 0.554 107 L N 0.272 121.512 121.223 0.029 0.000 2.079 107 L HA -0.149 4.192 4.340 0.001 0.000 0.210 107 L C 2.081 178.995 176.870 0.072 0.000 1.081 107 L CA 1.581 56.463 54.840 0.070 0.000 0.752 107 L CB -0.868 41.185 42.059 -0.009 0.000 0.896 107 L HN 0.654 nan 8.230 nan 0.000 0.433 108 D N -0.215 120.214 120.400 0.049 0.000 2.144 108 D HA -0.184 4.457 4.640 0.001 0.000 0.199 108 D C 2.332 178.587 176.300 -0.075 0.000 0.984 108 D CA 1.097 55.117 54.000 0.033 0.000 0.834 108 D CB -0.063 40.747 40.800 0.017 0.000 0.955 108 D HN 0.405 nan 8.370 nan 0.000 0.465 109 Q N -0.292 119.370 119.800 -0.230 0.000 2.137 109 Q HA 0.043 4.384 4.340 0.001 0.000 0.198 109 Q C 2.416 178.236 176.000 -0.300 0.000 0.960 109 Q CA 0.382 55.839 55.803 -0.577 0.000 0.847 109 Q CB 0.082 28.243 28.738 -0.961 0.000 0.915 109 Q HN 0.290 nan 8.270 nan 0.000 0.448 110 L N 0.133 121.276 121.223 -0.133 0.000 2.079 110 L HA -0.197 4.144 4.340 0.001 0.000 0.210 110 L C 2.447 179.331 176.870 0.024 0.000 1.081 110 L CA 1.025 55.856 54.840 -0.015 0.000 0.752 110 L CB -0.565 41.499 42.059 0.008 0.000 0.896 110 L HN 0.221 nan 8.230 nan 0.000 0.433 111 A N -0.797 122.039 122.820 0.025 0.000 1.969 111 A HA -0.195 4.126 4.320 0.001 0.000 0.218 111 A C 1.848 179.559 177.584 0.211 0.000 1.169 111 A CA 1.563 53.666 52.037 0.110 0.000 0.635 111 A CB -0.354 18.741 19.000 0.159 0.000 0.810 111 A HN 0.329 nan 8.150 nan 0.000 0.445 112 D N -0.792 119.720 120.400 0.186 0.000 2.363 112 D HA 0.065 4.706 4.640 0.001 0.000 0.226 112 D C 1.553 178.027 176.300 0.291 0.000 1.020 112 D CA 0.480 54.652 54.000 0.288 0.000 0.892 112 D CB 0.033 41.032 40.800 0.331 0.000 0.900 112 D HN 0.508 nan 8.370 nan 0.000 0.531 113 M N -0.483 119.250 119.600 0.221 0.000 2.476 113 M HA 0.052 4.533 4.480 0.001 0.000 0.262 113 M C 2.015 178.342 176.300 0.045 0.000 1.111 113 M CA 0.390 55.788 55.300 0.163 0.000 1.127 113 M CB 0.329 33.030 32.600 0.169 0.000 1.376 113 M HN -0.036 nan 8.290 nan 0.000 0.465 114 I N 0.657 121.218 120.570 -0.015 0.000 2.226 114 I HA -0.207 3.964 4.170 0.001 0.000 0.245 114 I C -0.680 175.320 176.117 -0.196 0.000 1.100 114 I CA 1.438 62.605 61.300 -0.222 0.000 1.374 114 I CB -1.655 35.992 38.000 -0.588 0.000 1.057 114 I HN 0.137 nan 8.210 nan 0.000 0.413 115 P HA -0.144 nan 4.420 nan 0.000 0.216 115 P C 1.687 178.959 177.300 -0.047 0.000 1.150 115 P CA 1.447 64.514 63.100 -0.054 0.000 0.843 115 P CB -0.198 31.466 31.700 -0.060 0.000 0.787 116 C N -1.429 117.856 119.300 -0.025 0.000 2.429 116 C HA -0.068 4.393 4.460 0.001 0.000 0.277 116 C C 2.778 177.742 174.990 -0.043 0.000 1.262 116 C CA 0.588 59.601 59.018 -0.007 0.000 1.733 116 C CB -1.529 26.221 27.740 0.016 0.000 2.010 116 C HN 0.111 nan 8.230 nan 0.000 0.483 117 V N 1.222 121.043 119.914 -0.155 0.000 2.295 117 V HA -0.225 3.896 4.120 0.001 0.000 0.246 117 V C 2.332 178.235 176.094 -0.317 0.000 1.049 117 V CA 1.979 64.049 62.300 -0.383 0.000 1.024 117 V CB -0.623 30.816 31.823 -0.640 0.000 0.648 117 V HN 0.553 nan 8.190 nan 0.000 0.447 118 L N -0.817 120.270 121.223 -0.228 0.000 2.156 118 L HA -0.176 4.165 4.340 0.001 0.000 0.208 118 L C 2.605 179.416 176.870 -0.100 0.000 1.095 118 L CA 1.273 56.019 54.840 -0.157 0.000 0.770 118 L CB -0.593 41.438 42.059 -0.048 0.000 0.914 118 L HN 0.377 nan 8.230 nan 0.000 0.439 119 Q N -0.752 119.019 119.800 -0.048 0.000 2.046 119 Q HA -0.252 4.089 4.340 0.001 0.000 0.200 119 Q C 2.142 178.129 176.000 -0.021 0.000 0.975 119 Q CA 1.941 57.734 55.803 -0.016 0.000 0.836 119 Q CB -0.330 28.414 28.738 0.010 0.000 0.896 119 Q HN 0.427 nan 8.270 nan 0.000 0.428 120 Y N 1.096 121.325 120.300 -0.119 0.000 2.151 120 Y HA -0.247 4.304 4.550 0.002 0.000 0.284 120 Y C 1.638 177.415 175.900 -0.205 0.000 1.166 120 Y CA 1.525 59.561 58.100 -0.106 0.000 1.163 120 Y CB -0.054 38.391 38.460 -0.024 0.000 0.974 120 Y HN 0.039 nan 8.280 nan 0.000 0.511 121 L N 0.244 121.333 121.223 -0.222 0.000 2.492 121 L HA -0.074 4.267 4.340 0.001 0.000 0.223 121 L C 0.825 177.364 176.870 -0.552 0.000 1.132 121 L CA 0.886 55.342 54.840 -0.640 0.000 0.850 121 L CB -0.533 40.774 42.059 -1.254 0.000 0.966 121 L HN 0.315 nan 8.230 nan 0.000 0.454 122 N N -0.078 118.474 118.700 -0.246 0.000 2.725 122 N HA -0.232 4.509 4.740 0.001 0.000 0.251 122 N C -0.921 174.729 175.510 0.232 0.000 1.031 122 N CA 0.415 53.448 53.050 -0.027 0.000 0.720 122 N CB -0.918 37.562 38.487 -0.012 0.000 0.930 122 N HN 0.003 nan 8.380 nan 0.000 0.543 123 F N -0.663 119.274 119.950 -0.022 0.000 2.425 123 F HA 0.427 4.955 4.527 0.002 0.000 0.331 123 F C 1.875 177.679 175.800 0.005 0.000 1.085 123 F CA -0.944 57.049 58.000 -0.012 0.000 1.028 123 F CB 1.549 40.534 39.000 -0.025 0.000 1.177 123 F HN 0.140 nan 8.300 nan 0.000 0.487 124 S N -0.757 115.062 115.700 0.198 0.000 2.514 124 S HA 0.155 4.626 4.470 0.001 0.000 0.223 124 S C 0.485 175.163 174.600 0.130 0.000 1.046 124 S CA 0.541 58.821 58.200 0.133 0.000 0.914 124 S CB -0.067 63.190 63.200 0.095 0.000 0.807 124 S HN 0.711 nan 8.310 nan 0.000 0.497 125 T N 0.482 115.107 114.554 0.117 0.000 2.896 125 T HA 0.776 5.127 4.350 0.001 0.000 0.297 125 T C -0.669 174.104 174.700 0.122 0.000 1.108 125 T CA -0.937 61.240 62.100 0.129 0.000 1.004 125 T CB 1.724 70.661 68.868 0.116 0.000 1.159 125 T HN 0.676 nan 8.240 nan 0.000 0.499 126 I N -1.300 119.361 120.570 0.153 0.000 3.074 126 I HA 0.750 4.921 4.170 0.001 0.000 0.310 126 I C -1.469 174.746 176.117 0.164 0.000 1.153 126 I CA -1.934 59.448 61.300 0.137 0.000 0.993 126 I CB 2.150 40.222 38.000 0.119 0.000 1.237 126 I HN 0.656 nan 8.210 nan 0.000 0.443 127 I N 2.886 123.550 120.570 0.156 0.000 2.330 127 I HA 0.497 4.668 4.170 0.001 0.000 0.289 127 I C 0.548 176.779 176.117 0.191 0.000 1.001 127 I CA -0.339 61.087 61.300 0.210 0.000 1.193 127 I CB 1.591 39.724 38.000 0.221 0.000 1.345 127 I HN 0.811 nan 8.210 nan 0.000 0.461 128 G N 5.649 114.572 108.800 0.205 0.000 2.356 128 G HA2 0.562 4.523 3.960 0.001 0.000 0.298 128 G HA3 0.562 4.523 3.960 0.001 0.000 0.298 128 G C -0.781 174.209 174.900 0.150 0.000 1.145 128 G CA -0.260 44.934 45.100 0.156 0.000 0.850 128 G HN 0.351 nan 8.290 nan 0.000 0.487 129 V N 1.617 121.583 119.914 0.086 0.000 2.443 129 V HA 0.795 4.916 4.120 0.001 0.000 0.293 129 V C 0.514 176.688 176.094 0.133 0.000 1.021 129 V CA -0.349 61.988 62.300 0.062 0.000 0.848 129 V CB 1.375 33.159 31.823 -0.064 0.000 0.998 129 V HN 1.062 nan 8.190 nan 0.000 0.424 130 G N 2.921 111.887 108.800 0.277 0.000 2.563 130 G HA2 0.701 4.662 3.960 0.001 0.000 0.302 130 G HA3 0.701 4.662 3.960 0.001 0.000 0.302 130 G C -1.672 173.460 174.900 0.386 0.000 1.301 130 G CA -0.642 44.706 45.100 0.415 0.000 0.965 130 G HN 0.490 nan 8.290 nan 0.000 0.480 131 V N 1.498 121.623 119.914 0.351 0.000 2.487 131 V HA 0.759 4.880 4.120 0.001 0.000 0.298 131 V C 1.171 177.296 176.094 0.052 0.000 1.028 131 V CA 0.864 63.228 62.300 0.107 0.000 0.860 131 V CB 0.618 32.386 31.823 -0.091 0.000 0.991 131 V HN 1.869 nan 8.190 nan 0.000 0.427 132 G N 4.861 113.636 108.800 -0.042 0.000 2.596 132 G HA2 -0.243 3.718 3.960 0.001 0.000 0.304 132 G HA3 -0.243 3.718 3.960 0.001 0.000 0.304 132 G C 1.252 176.167 174.900 0.024 0.000 1.189 132 G CA 0.683 45.714 45.100 -0.115 0.000 0.986 132 G HN 1.550 nan 8.290 nan 0.000 0.548 133 A N -0.040 122.739 122.820 -0.068 0.000 1.940 133 A HA 0.221 4.542 4.320 0.001 0.000 0.219 133 A C 2.970 180.680 177.584 0.210 0.000 1.176 133 A CA 2.816 54.889 52.037 0.059 0.000 0.631 133 A CB -1.198 17.671 19.000 -0.219 0.000 0.814 133 A HN 2.154 nan 8.150 nan 0.000 0.446 134 G N -0.561 108.381 108.800 0.237 0.000 2.422 134 G HA2 0.001 3.962 3.960 0.001 0.000 0.218 134 G HA3 0.001 3.962 3.960 0.001 0.000 0.218 134 G C 1.715 176.729 174.900 0.190 0.000 1.146 134 G CA 1.380 46.627 45.100 0.244 0.000 0.769 134 G HN 0.793 nan 8.290 nan 0.000 0.547 135 A N -0.061 122.883 122.820 0.206 0.000 1.898 135 A HA -0.022 4.299 4.320 0.001 0.000 0.216 135 A C 2.195 179.888 177.584 0.182 0.000 1.181 135 A CA 1.664 53.809 52.037 0.180 0.000 0.620 135 A CB -0.669 18.420 19.000 0.148 0.000 0.819 135 A HN 0.455 nan 8.150 nan 0.000 0.442 136 Y N 0.475 120.833 120.300 0.096 0.000 2.145 136 Y HA -0.200 4.351 4.550 0.002 0.000 0.286 136 Y C 1.993 177.925 175.900 0.053 0.000 1.145 136 Y CA 1.836 59.989 58.100 0.088 0.000 1.148 136 Y CB -0.297 38.225 38.460 0.104 0.000 0.981 136 Y HN 0.269 nan 8.280 nan 0.000 0.507 137 I N -0.327 120.391 120.570 0.248 0.000 2.226 137 I HA -0.350 3.821 4.170 0.001 0.000 0.245 137 I C 2.217 178.356 176.117 0.037 0.000 1.100 137 I CA 1.446 62.785 61.300 0.066 0.000 1.374 137 I CB -0.395 37.419 38.000 -0.310 0.000 1.057 137 I HN 0.248 nan 8.210 nan 0.000 0.413 138 L N 0.109 121.367 121.223 0.059 0.000 2.109 138 L HA -0.113 4.228 4.340 0.001 0.000 0.207 138 L C 2.827 179.802 176.870 0.175 0.000 1.086 138 L CA 1.024 55.953 54.840 0.148 0.000 0.760 138 L CB -0.788 41.365 42.059 0.157 0.000 0.910 138 L HN 0.205 nan 8.230 nan 0.000 0.437 139 A N 0.650 123.528 122.820 0.097 0.000 1.902 139 A HA -0.263 4.058 4.320 0.001 0.000 0.217 139 A C 2.381 179.978 177.584 0.023 0.000 1.181 139 A CA 2.013 54.102 52.037 0.086 0.000 0.623 139 A CB -0.494 18.558 19.000 0.086 0.000 0.818 139 A HN 0.322 nan 8.150 nan 0.000 0.443 140 R N -1.320 119.121 120.500 -0.098 0.000 2.081 140 R HA -0.175 4.166 4.340 0.001 0.000 0.235 140 R C 1.944 178.271 176.300 0.046 0.000 1.131 140 R CA 2.093 58.138 56.100 -0.091 0.000 0.960 140 R CB -1.118 29.122 30.300 -0.099 0.000 0.856 140 R HN 0.580 nan 8.270 nan 0.000 0.436 141 Y N 0.367 120.687 120.300 0.033 0.000 2.165 141 Y HA -0.163 4.388 4.550 0.001 0.000 0.286 141 Y C 2.033 178.016 175.900 0.137 0.000 1.155 141 Y CA 1.993 60.160 58.100 0.113 0.000 1.164 141 Y CB -0.700 37.818 38.460 0.098 0.000 0.978 141 Y HN 0.186 nan 8.280 nan 0.000 0.513 142 A N 0.155 122.994 122.820 0.032 0.000 1.930 142 A HA -0.129 4.192 4.320 0.001 0.000 0.217 142 A C 2.285 179.824 177.584 -0.075 0.000 1.175 142 A CA 1.704 53.725 52.037 -0.025 0.000 0.627 142 A CB -1.080 17.983 19.000 0.104 0.000 0.815 142 A HN 0.562 nan 8.150 nan 0.000 0.443 143 L N -0.289 120.909 121.223 -0.041 0.000 2.093 143 L HA -0.173 4.168 4.340 0.001 0.000 0.208 143 L C 2.171 178.956 176.870 -0.143 0.000 1.085 143 L CA 1.018 55.828 54.840 -0.050 0.000 0.755 143 L CB -0.541 41.503 42.059 -0.025 0.000 0.904 143 L HN 0.362 nan 8.230 nan 0.000 0.435 144 N N -1.043 117.525 118.700 -0.220 0.000 2.216 144 N HA -0.083 4.658 4.740 0.001 0.000 0.183 144 N C 0.631 175.712 175.510 -0.716 0.000 1.017 144 N CA 1.109 53.913 53.050 -0.410 0.000 0.861 144 N CB 0.018 38.303 38.487 -0.337 0.000 0.986 144 N HN 0.379 nan 8.380 nan 0.000 0.428 145 H N -0.677 118.171 119.070 -0.370 0.000 2.439 145 H HA 0.206 4.763 4.556 0.001 0.000 0.230 145 H C -1.668 173.513 175.328 -0.245 0.000 1.420 145 H CA -1.137 54.704 56.048 -0.345 0.000 1.305 145 H CB 1.538 30.974 29.762 -0.544 0.000 1.667 145 H HN 0.165 nan 8.280 nan 0.000 0.515 146 P HA -0.156 nan 4.420 nan 0.000 0.218 146 P C 1.189 178.501 177.300 0.021 0.000 1.149 146 P CA 1.131 64.216 63.100 -0.024 0.000 0.817 146 P CB 0.344 32.030 31.700 -0.024 0.000 0.785 147 D N -0.002 120.414 120.400 0.028 0.000 2.309 147 D HA -0.123 4.518 4.640 0.001 0.000 0.212 147 D C 1.321 177.670 176.300 0.081 0.000 0.968 147 D CA 1.641 55.672 54.000 0.051 0.000 0.882 147 D CB -1.318 39.511 40.800 0.048 0.000 0.918 147 D HN 0.287 nan 8.370 nan 0.000 0.503 148 T N -2.538 112.078 114.554 0.104 0.000 3.069 148 T HA 0.309 4.660 4.350 0.001 0.000 0.252 148 T C 0.448 175.266 174.700 0.197 0.000 1.053 148 T CA -0.494 61.701 62.100 0.158 0.000 0.964 148 T CB 0.128 69.125 68.868 0.214 0.000 1.005 148 T HN -0.064 nan 8.240 nan 0.000 0.532 149 V N 1.978 121.990 119.914 0.164 0.000 2.378 149 V HA 0.384 4.505 4.120 0.001 0.000 0.288 149 V C 0.593 176.777 176.094 0.149 0.000 1.016 149 V CA -0.640 61.773 62.300 0.188 0.000 0.840 149 V CB 1.556 33.498 31.823 0.199 0.000 0.994 149 V HN 0.361 nan 8.190 nan 0.000 0.431 150 E N 3.185 123.482 120.200 0.160 0.000 2.318 150 E HA 0.312 4.663 4.350 0.001 0.000 0.193 150 E C 0.897 177.578 176.600 0.135 0.000 0.998 150 E CA 0.632 57.116 56.400 0.139 0.000 0.859 150 E CB 0.852 30.660 29.700 0.179 0.000 0.812 150 E HN 0.845 nan 8.360 nan 0.000 0.492 151 G N 0.336 109.258 108.800 0.203 0.000 2.547 151 G HA2 0.515 4.476 3.960 0.001 0.000 0.291 151 G HA3 0.515 4.476 3.960 0.001 0.000 0.291 151 G C -1.828 173.308 174.900 0.393 0.000 1.471 151 G CA -0.840 44.452 45.100 0.320 0.000 0.798 151 G HN -0.029 nan 8.290 nan 0.000 0.504 152 L N 0.206 121.691 121.223 0.437 0.000 2.431 152 L HA 0.634 4.975 4.340 0.001 0.000 0.266 152 L C -0.624 176.254 176.870 0.012 0.000 0.978 152 L CA -1.179 53.799 54.840 0.231 0.000 0.822 152 L CB 2.562 44.715 42.059 0.156 0.000 1.310 152 L HN 0.343 nan 8.230 nan 0.000 0.409 153 V N 4.597 124.504 119.914 -0.011 0.000 2.334 153 V HA 0.417 4.538 4.120 0.001 0.000 0.281 153 V C -0.196 175.903 176.094 0.009 0.000 1.016 153 V CA -0.294 61.925 62.300 -0.135 0.000 0.832 153 V CB 1.570 33.346 31.823 -0.078 0.000 0.999 153 V HN 0.477 nan 8.190 nan 0.000 0.439 154 L N 6.742 127.968 121.223 0.005 0.000 2.324 154 L HA 0.586 4.927 4.340 0.001 0.000 0.274 154 L C -0.508 176.400 176.870 0.064 0.000 1.012 154 L CA -0.252 54.625 54.840 0.062 0.000 0.859 154 L CB 1.340 43.436 42.059 0.061 0.000 1.224 154 L HN 0.476 nan 8.230 nan 0.000 0.429 155 I N 3.938 124.555 120.570 0.078 0.000 2.331 155 I HA 0.252 4.422 4.170 0.001 0.000 0.292 155 I C 0.139 176.262 176.117 0.009 0.000 0.998 155 I CA -0.413 60.917 61.300 0.050 0.000 1.267 155 I CB 0.907 38.936 38.000 0.049 0.000 1.386 155 I HN 0.628 nan 8.210 nan 0.000 0.476 156 N N 3.885 122.588 118.700 0.005 0.000 2.735 156 N HA -0.214 4.527 4.740 0.001 0.000 0.248 156 N C -0.377 175.068 175.510 -0.108 0.000 1.083 156 N CA 0.661 53.670 53.050 -0.069 0.000 0.703 156 N CB -1.352 37.001 38.487 -0.224 0.000 1.005 156 N HN 0.626 nan 8.380 nan 0.000 0.550 157 I N 0.176 120.759 120.570 0.022 0.000 2.529 157 I HA 0.096 4.267 4.170 0.001 0.000 0.284 157 I C 0.039 176.225 176.117 0.114 0.000 1.082 157 I CA 0.097 61.447 61.300 0.083 0.000 1.406 157 I CB 0.631 38.705 38.000 0.123 0.000 1.405 157 I HN -0.014 nan 8.210 nan 0.000 0.548 158 D N 9.179 129.687 120.400 0.179 0.000 2.420 158 D HA 0.338 4.979 4.640 0.001 0.000 0.255 158 D C -2.036 174.394 176.300 0.216 0.000 1.185 158 D CA -2.038 52.075 54.000 0.188 0.000 0.904 158 D CB 1.656 42.594 40.800 0.230 0.000 1.102 158 D HN 0.291 nan 8.370 nan 0.000 0.534 159 P HA 0.051 nan 4.420 nan 0.000 0.241 159 P C -0.394 176.946 177.300 0.066 0.000 1.191 159 P CA 0.117 63.290 63.100 0.121 0.000 0.771 159 P CB 0.439 32.197 31.700 0.096 0.000 0.929 160 N N -0.136 118.591 118.700 0.045 0.000 2.456 160 N HA 0.450 5.191 4.740 0.001 0.000 0.296 160 N C -0.148 175.323 175.510 -0.064 0.000 1.102 160 N CA -0.719 52.325 53.050 -0.010 0.000 0.924 160 N CB 1.089 39.566 38.487 -0.017 0.000 1.186 160 N HN -0.086 nan 8.380 nan 0.000 0.492 161 A N 1.293 124.069 122.820 -0.073 0.000 2.406 161 A HA 0.086 4.406 4.320 0.001 0.000 0.243 161 A C 0.113 177.582 177.584 -0.191 0.000 1.082 161 A CA -0.061 51.897 52.037 -0.131 0.000 0.786 161 A CB 0.153 19.131 19.000 -0.038 0.000 1.029 161 A HN 0.608 nan 8.150 nan 0.000 0.495 162 K N 0.912 121.096 120.400 -0.359 0.000 2.484 162 K HA 0.171 4.492 4.320 0.001 0.000 0.280 162 K C 0.884 177.341 176.600 -0.238 0.000 1.013 162 K CA 0.568 56.537 56.287 -0.530 0.000 1.029 162 K CB 0.286 31.993 32.500 -1.323 0.000 0.902 162 K HN 0.815 nan 8.250 nan 0.000 0.481 163 G N 2.620 111.318 108.800 -0.171 0.000 2.634 163 G HA2 -0.061 3.900 3.960 0.001 0.000 0.255 163 G HA3 -0.061 3.900 3.960 0.001 0.000 0.255 163 G C 0.965 175.937 174.900 0.121 0.000 1.205 163 G CA -0.582 44.508 45.100 -0.015 0.000 0.884 163 G HN 0.994 nan 8.290 nan 0.000 0.549 164 W N 0.110 121.497 121.300 0.145 0.000 2.374 164 W HA -0.107 4.554 4.660 0.001 0.000 0.288 164 W C 1.742 178.359 176.519 0.164 0.000 1.218 164 W CA 0.988 58.452 57.345 0.200 0.000 1.245 164 W CB -0.647 28.879 29.460 0.109 0.000 1.126 164 W HN 0.385 nan 8.180 nan 0.000 0.545 165 M N 0.994 120.255 119.600 -0.565 0.000 2.200 165 M HA -0.136 4.345 4.480 0.001 0.000 0.265 165 M C 1.745 177.926 176.300 -0.199 0.000 1.066 165 M CA 1.729 56.708 55.300 -0.534 0.000 1.127 165 M CB -0.574 31.527 32.600 -0.831 0.000 1.379 165 M HN -0.221 nan 8.290 nan 0.000 0.420 166 D N -0.251 120.030 120.400 -0.199 0.000 2.123 166 D HA -0.188 4.453 4.640 0.001 0.000 0.196 166 D C 1.675 177.913 176.300 -0.104 0.000 0.992 166 D CA 1.378 55.272 54.000 -0.178 0.000 0.833 166 D CB -0.374 40.249 40.800 -0.295 0.000 0.954 166 D HN 0.480 nan 8.370 nan 0.000 0.455 167 W N 1.563 122.846 121.300 -0.028 0.000 2.355 167 W HA -0.143 4.518 4.660 0.003 0.000 0.309 167 W C 2.753 179.320 176.519 0.079 0.000 1.206 167 W CA 1.218 58.573 57.345 0.017 0.000 1.284 167 W CB -0.294 29.179 29.460 0.022 0.000 1.145 167 W HN -0.055 nan 8.180 nan 0.000 0.502 168 A N 0.308 123.316 122.820 0.313 0.000 1.883 168 A HA -0.158 4.163 4.320 0.001 0.000 0.217 168 A C 1.990 179.665 177.584 0.151 0.000 1.186 168 A CA 2.467 54.630 52.037 0.209 0.000 0.624 168 A CB -1.357 17.745 19.000 0.169 0.000 0.822 168 A HN 0.239 nan 8.150 nan 0.000 0.444 169 A N -1.627 121.255 122.820 0.104 0.000 1.930 169 A HA -0.192 4.129 4.320 0.001 0.000 0.217 169 A C 2.139 179.785 177.584 0.103 0.000 1.175 169 A CA 1.658 53.736 52.037 0.068 0.000 0.627 169 A CB -0.900 18.111 19.000 0.019 0.000 0.815 169 A HN 0.753 nan 8.150 nan 0.000 0.443 170 H N 0.188 119.283 119.070 0.042 0.000 2.357 170 H HA -0.035 4.522 4.556 0.001 0.000 0.301 170 H C 1.739 177.140 175.328 0.121 0.000 1.082 170 H CA 1.827 57.911 56.048 0.061 0.000 1.342 170 H CB 0.010 29.765 29.762 -0.013 0.000 1.389 170 H HN 0.471 nan 8.280 nan 0.000 0.511 171 K N 0.264 120.805 120.400 0.235 0.000 2.148 171 K HA -0.077 4.244 4.320 0.001 0.000 0.204 171 K C 2.526 179.168 176.600 0.070 0.000 1.050 171 K CA 0.614 56.995 56.287 0.158 0.000 0.942 171 K CB 0.124 32.742 32.500 0.196 0.000 0.724 171 K HN 0.240 nan 8.250 nan 0.000 0.446 172 L N 0.778 122.040 121.223 0.067 0.000 1.994 172 L HA -0.203 4.137 4.340 0.001 0.000 0.208 172 L C 2.357 179.233 176.870 0.010 0.000 1.071 172 L CA 1.502 56.365 54.840 0.038 0.000 0.745 172 L CB -0.691 41.393 42.059 0.041 0.000 0.892 172 L HN 0.220 nan 8.230 nan 0.000 0.431 173 T N -0.536 114.013 114.554 -0.009 0.000 2.721 173 T HA -0.208 4.143 4.350 0.001 0.000 0.268 173 T C 1.666 176.339 174.700 -0.045 0.000 1.038 173 T CA 1.381 63.462 62.100 -0.032 0.000 1.145 173 T CB -0.726 68.113 68.868 -0.049 0.000 0.858 173 T HN 0.603 nan 8.240 nan 0.000 0.459 174 G N 0.822 109.579 108.800 -0.072 0.000 2.498 174 G HA2 -0.087 3.874 3.960 0.001 0.000 0.219 174 G HA3 -0.087 3.874 3.960 0.001 0.000 0.219 174 G C 1.399 176.300 174.900 0.002 0.000 1.119 174 G CA 0.277 45.352 45.100 -0.041 0.000 0.766 174 G HN 0.462 nan 8.290 nan 0.000 0.552 175 L N 0.544 121.770 121.223 0.006 0.000 2.313 175 L HA 0.053 4.394 4.340 0.001 0.000 0.214 175 L C 2.716 179.591 176.870 0.009 0.000 1.119 175 L CA 1.611 56.459 54.840 0.014 0.000 0.809 175 L CB 0.042 42.111 42.059 0.018 0.000 0.933 175 L HN 0.438 nan 8.230 nan 0.000 0.449 176 T N -7.284 107.271 114.554 0.002 0.000 2.986 176 T HA 0.181 4.531 4.350 0.001 0.000 0.264 176 T C 0.644 175.341 174.700 -0.006 0.000 0.964 176 T CA -0.237 61.862 62.100 -0.000 0.000 0.895 176 T CB 0.453 69.320 68.868 -0.000 0.000 1.163 176 T HN -0.067 nan 8.240 nan 0.000 0.517 177 S N 2.850 118.544 115.700 -0.010 0.000 2.451 177 S HA 0.652 5.123 4.470 0.001 0.000 0.301 177 S C 0.309 174.898 174.600 -0.019 0.000 1.116 177 S CA -0.725 57.464 58.200 -0.018 0.000 1.093 177 S CB 1.533 64.720 63.200 -0.022 0.000 1.017 177 S HN 0.709 nan 8.310 nan 0.000 0.482 178 S N 2.882 118.565 115.700 -0.029 0.000 2.596 178 S HA 0.277 4.748 4.470 0.001 0.000 0.260 178 S C 1.310 175.875 174.600 -0.058 0.000 1.336 178 S CA -0.509 57.670 58.200 -0.034 0.000 0.993 178 S CB 0.019 63.191 63.200 -0.047 0.000 0.923 178 S HN 0.582 nan 8.310 nan 0.000 0.567 179 I N 1.491 122.026 120.570 -0.058 0.000 2.179 179 I HA -0.038 4.132 4.170 0.001 0.000 0.242 179 I C -0.838 175.128 176.117 -0.252 0.000 1.088 179 I CA 0.853 62.077 61.300 -0.127 0.000 1.357 179 I CB -1.198 36.773 38.000 -0.048 0.000 1.051 179 I HN 0.544 nan 8.210 nan 0.000 0.409 180 P HA -0.180 nan 4.420 nan 0.000 0.215 180 P C 1.295 178.495 177.300 -0.168 0.000 1.153 180 P CA 1.476 64.468 63.100 -0.181 0.000 0.853 180 P CB -0.025 31.590 31.700 -0.142 0.000 0.788 181 E N -0.938 119.185 120.200 -0.128 0.000 2.051 181 E HA -0.156 4.195 4.350 0.001 0.000 0.192 181 E C 2.031 178.565 176.600 -0.110 0.000 0.991 181 E CA 1.257 57.602 56.400 -0.091 0.000 0.799 181 E CB -0.504 29.160 29.700 -0.061 0.000 0.748 181 E HN 0.246 nan 8.360 nan 0.000 0.449 182 M N 0.103 119.608 119.600 -0.158 0.000 2.175 182 M HA -0.125 4.356 4.480 0.001 0.000 0.264 182 M C 2.252 178.303 176.300 -0.415 0.000 1.063 182 M CA 1.189 56.389 55.300 -0.167 0.000 1.119 182 M CB -0.181 32.386 32.600 -0.055 0.000 1.377 182 M HN 0.123 nan 8.290 nan 0.000 0.415 183 I N 0.222 120.389 120.570 -0.671 0.000 2.252 183 I HA -0.286 3.885 4.170 0.001 0.000 0.245 183 I C 2.204 178.190 176.117 -0.218 0.000 1.102 183 I CA 1.182 62.070 61.300 -0.686 0.000 1.385 183 I CB -0.298 37.329 38.000 -0.622 0.000 1.064 183 I HN 0.230 nan 8.210 nan 0.000 0.414 184 L N 0.348 121.507 121.223 -0.107 0.000 2.079 184 L HA -0.167 4.173 4.340 0.001 0.000 0.210 184 L C 2.577 179.490 176.870 0.072 0.000 1.081 184 L CA 1.659 56.536 54.840 0.062 0.000 0.752 184 L CB -0.990 41.119 42.059 0.083 0.000 0.896 184 L HN 0.328 nan 8.230 nan 0.000 0.433 185 G N -1.741 107.071 108.800 0.019 0.000 2.471 185 G HA2 -0.313 3.648 3.960 0.001 0.000 0.219 185 G HA3 -0.313 3.648 3.960 0.001 0.000 0.219 185 G C 1.348 176.281 174.900 0.056 0.000 1.125 185 G CA 0.866 45.989 45.100 0.038 0.000 0.775 185 G HN 0.467 nan 8.290 nan 0.000 0.548 186 H N 0.110 119.166 119.070 -0.023 0.000 2.395 186 H HA 0.185 4.743 4.556 0.002 0.000 0.299 186 H C 2.289 177.613 175.328 -0.007 0.000 1.070 186 H CA 1.118 57.205 56.048 0.064 0.000 1.356 186 H CB -0.090 29.749 29.762 0.129 0.000 1.401 186 H HN 0.286 nan 8.280 nan 0.000 0.524 187 L N -1.190 119.865 121.223 -0.279 0.000 2.145 187 L HA 0.136 4.476 4.340 0.001 0.000 0.201 187 L C 0.007 176.418 176.870 -0.766 0.000 1.075 187 L CA 0.151 54.609 54.840 -0.637 0.000 0.773 187 L CB 0.061 41.657 42.059 -0.772 0.000 0.936 187 L HN 0.078 nan 8.230 nan 0.000 0.451 188 F N -0.819 119.056 119.950 -0.125 0.000 2.556 188 F HA 0.353 4.881 4.527 0.001 0.000 0.327 188 F C 0.824 176.568 175.800 -0.093 0.000 1.059 188 F CA -1.207 56.724 58.000 -0.116 0.000 0.953 188 F CB 1.285 40.215 39.000 -0.116 0.000 1.227 188 F HN -0.189 nan 8.300 nan 0.000 0.478 189 S N 0.609 116.377 115.700 0.113 0.000 2.608 189 S HA 0.106 4.577 4.470 0.001 0.000 0.261 189 S C 0.700 175.321 174.600 0.036 0.000 1.314 189 S CA -0.579 57.642 58.200 0.035 0.000 0.992 189 S CB 0.890 64.099 63.200 0.015 0.000 0.935 189 S HN 0.630 nan 8.310 nan 0.000 0.564 190 Q N 0.509 120.313 119.800 0.008 0.000 2.137 190 Q HA -0.037 4.304 4.340 0.001 0.000 0.198 190 Q C 2.045 178.041 176.000 -0.006 0.000 0.960 190 Q CA 1.404 57.209 55.803 0.002 0.000 0.847 190 Q CB -0.596 28.139 28.738 -0.005 0.000 0.915 190 Q HN 0.943 nan 8.270 nan 0.000 0.448 191 E N 0.975 121.171 120.200 -0.007 0.000 2.118 191 E HA -0.202 4.149 4.350 0.001 0.000 0.195 191 E C 1.658 178.245 176.600 -0.022 0.000 0.992 191 E CA 1.054 57.445 56.400 -0.014 0.000 0.804 191 E CB 0.224 29.917 29.700 -0.012 0.000 0.741 191 E HN 0.399 nan 8.360 nan 0.000 0.458 192 E N 0.072 120.262 120.200 -0.016 0.000 2.047 192 E HA -0.169 4.182 4.350 0.001 0.000 0.191 192 E C 2.241 178.793 176.600 -0.080 0.000 0.987 192 E CA 0.915 57.287 56.400 -0.046 0.000 0.799 192 E CB -0.037 29.652 29.700 -0.018 0.000 0.752 192 E HN 0.287 nan 8.360 nan 0.000 0.449 193 L N 1.008 122.202 121.223 -0.049 0.000 2.141 193 L HA -0.152 4.189 4.340 0.001 0.000 0.209 193 L C 2.660 179.497 176.870 -0.054 0.000 1.094 193 L CA 1.237 56.041 54.840 -0.061 0.000 0.763 193 L CB -0.358 41.691 42.059 -0.017 0.000 0.908 193 L HN 0.185 nan 8.230 nan 0.000 0.437 194 S N -0.807 114.870 115.700 -0.039 0.000 2.425 194 S HA -0.012 4.459 4.470 0.001 0.000 0.225 194 S C 2.089 176.665 174.600 -0.039 0.000 1.024 194 S CA 0.523 58.703 58.200 -0.034 0.000 0.951 194 S CB -0.630 62.556 63.200 -0.024 0.000 0.796 194 S HN 0.353 nan 8.310 nan 0.000 0.498 195 G N 1.868 110.641 108.800 -0.044 0.000 2.432 195 G HA2 -0.174 3.787 3.960 0.001 0.000 0.219 195 G HA3 -0.174 3.787 3.960 0.001 0.000 0.219 195 G C 0.589 175.455 174.900 -0.056 0.000 1.135 195 G CA 0.555 45.627 45.100 -0.045 0.000 0.767 195 G HN 0.725 nan 8.290 nan 0.000 0.550 196 N N 0.147 118.803 118.700 -0.073 0.000 2.696 196 N HA -0.199 4.542 4.740 0.001 0.000 0.256 196 N C 0.489 175.950 175.510 -0.082 0.000 1.031 196 N CA 0.306 53.307 53.050 -0.082 0.000 0.730 196 N CB -1.001 37.450 38.487 -0.059 0.000 0.894 196 N HN 0.538 nan 8.380 nan 0.000 0.544 197 S N -0.312 115.326 115.700 -0.103 0.000 2.617 197 S HA 0.109 4.580 4.470 0.001 0.000 0.259 197 S C 1.194 175.743 174.600 -0.085 0.000 1.301 197 S CA -0.092 58.056 58.200 -0.088 0.000 0.984 197 S CB 1.351 64.494 63.200 -0.094 0.000 0.954 197 S HN 0.432 nan 8.310 nan 0.000 0.572 198 E N -0.542 119.622 120.200 -0.060 0.000 2.118 198 E HA -0.165 4.186 4.350 0.001 0.000 0.195 198 E C 1.770 178.347 176.600 -0.039 0.000 0.992 198 E CA 1.159 57.533 56.400 -0.043 0.000 0.804 198 E CB -0.234 29.450 29.700 -0.027 0.000 0.741 198 E HN 0.630 nan 8.360 nan 0.000 0.458 199 L N 0.411 121.599 121.223 -0.058 0.000 2.005 199 L HA -0.168 4.172 4.340 0.001 0.000 0.207 199 L C 1.987 178.793 176.870 -0.106 0.000 1.072 199 L CA 1.333 56.150 54.840 -0.038 0.000 0.744 199 L CB -0.298 41.700 42.059 -0.102 0.000 0.895 199 L HN 0.186 nan 8.230 nan 0.000 0.433 200 I N -0.302 120.090 120.570 -0.295 0.000 2.208 200 I HA -0.325 3.846 4.170 0.001 0.000 0.245 200 I C 2.539 178.556 176.117 -0.166 0.000 1.097 200 I CA 1.482 62.543 61.300 -0.397 0.000 1.363 200 I CB -1.518 36.255 38.000 -0.377 0.000 1.051 200 I HN 0.491 nan 8.210 nan 0.000 0.413 201 Q N 0.483 120.224 119.800 -0.098 0.000 2.050 201 Q HA -0.235 4.106 4.340 0.001 0.000 0.202 201 Q C 2.304 178.291 176.000 -0.023 0.000 0.980 201 Q CA 1.707 57.480 55.803 -0.050 0.000 0.840 201 Q CB -0.221 28.493 28.738 -0.041 0.000 0.898 201 Q HN 0.468 nan 8.270 nan 0.000 0.424 202 K N 0.142 120.536 120.400 -0.010 0.000 2.026 202 K HA -0.197 4.124 4.320 0.001 0.000 0.208 202 K C 1.698 178.259 176.600 -0.065 0.000 1.048 202 K CA 1.406 57.673 56.287 -0.032 0.000 0.929 202 K CB -0.123 32.366 32.500 -0.017 0.000 0.713 202 K HN 0.163 nan 8.250 nan 0.000 0.439 203 Y N 0.663 120.920 120.300 -0.071 0.000 2.373 203 Y HA -0.042 4.509 4.550 0.001 0.000 0.293 203 Y C 2.525 178.418 175.900 -0.012 0.000 1.129 203 Y CA 1.254 59.346 58.100 -0.013 0.000 1.226 203 Y CB -0.052 38.445 38.460 0.063 0.000 1.000 203 Y HN 0.118 nan 8.280 nan 0.000 0.549 204 R N 0.435 120.974 120.500 0.065 0.000 2.066 204 R HA -0.181 4.160 4.340 0.001 0.000 0.232 204 R C 2.221 178.513 176.300 -0.013 0.000 1.131 204 R CA 1.501 57.609 56.100 0.012 0.000 0.955 204 R CB -0.342 29.946 30.300 -0.019 0.000 0.851 204 R HN 0.268 nan 8.270 nan 0.000 0.432 205 N N 0.820 119.527 118.700 0.012 0.000 2.120 205 N HA -0.160 4.581 4.740 0.001 0.000 0.188 205 N C 1.864 177.400 175.510 0.043 0.000 1.024 205 N CA 1.491 54.590 53.050 0.082 0.000 0.852 205 N CB -0.047 38.480 38.487 0.065 0.000 1.003 205 N HN 0.284 nan 8.380 nan 0.000 0.424 206 I N 0.737 121.280 120.570 -0.044 0.000 2.226 206 I HA -0.260 3.911 4.170 0.001 0.000 0.245 206 I C 2.049 178.135 176.117 -0.051 0.000 1.100 206 I CA 1.006 62.253 61.300 -0.088 0.000 1.374 206 I CB -0.089 37.766 38.000 -0.241 0.000 1.057 206 I HN 0.121 nan 8.210 nan 0.000 0.413 207 I N -0.385 120.162 120.570 -0.038 0.000 2.339 207 I HA -0.180 3.991 4.170 0.001 0.000 0.245 207 I C 2.472 178.532 176.117 -0.096 0.000 1.096 207 I CA 1.086 62.360 61.300 -0.042 0.000 1.408 207 I CB -0.548 37.445 38.000 -0.012 0.000 1.092 207 I HN 0.125 nan 8.210 nan 0.000 0.423 208 T N -0.289 114.169 114.554 -0.160 0.000 2.720 208 T HA -0.174 4.177 4.350 0.001 0.000 0.268 208 T C 1.427 175.873 174.700 -0.422 0.000 1.037 208 T CA 1.375 63.279 62.100 -0.327 0.000 1.144 208 T CB -0.294 68.304 68.868 -0.450 0.000 0.864 208 T HN 0.338 nan 8.240 nan 0.000 0.444 209 H N 0.387 119.437 119.070 -0.034 0.000 2.505 209 H HA 0.582 5.139 4.556 0.001 0.000 0.289 209 H C 0.810 176.116 175.328 -0.036 0.000 1.052 209 H CA -0.431 55.596 56.048 -0.034 0.000 1.156 209 H CB -0.437 29.303 29.762 -0.036 0.000 1.507 209 H HN 0.291 nan 8.280 nan 0.000 0.548 210 A N 2.552 125.383 122.820 0.019 0.000 2.548 210 A HA 0.095 4.416 4.320 0.001 0.000 0.247 210 A C -1.027 176.560 177.584 0.004 0.000 1.067 210 A CA -0.807 51.230 52.037 0.001 0.000 0.757 210 A CB 0.338 19.328 19.000 -0.017 0.000 0.996 210 A HN 0.090 nan 8.150 nan 0.000 0.504 211 P HA -0.110 nan 4.420 nan 0.000 0.220 211 P C 0.561 177.849 177.300 -0.021 0.000 1.148 211 P CA 1.384 64.478 63.100 -0.011 0.000 0.803 211 P CB 0.057 31.743 31.700 -0.023 0.000 0.782 212 N N -0.497 118.188 118.700 -0.025 0.000 2.380 212 N HA 0.030 4.771 4.740 0.001 0.000 0.255 212 N C 1.094 176.602 175.510 -0.003 0.000 1.158 212 N CA -0.257 52.775 53.050 -0.031 0.000 0.878 212 N CB -0.639 37.816 38.487 -0.054 0.000 1.138 212 N HN -0.003 nan 8.380 nan 0.000 0.509 213 L N 0.990 122.214 121.223 0.001 0.000 2.079 213 L HA -0.128 4.213 4.340 0.001 0.000 0.210 213 L C 1.030 177.918 176.870 0.031 0.000 1.081 213 L CA 1.928 56.772 54.840 0.007 0.000 0.752 213 L CB -0.542 41.510 42.059 -0.011 0.000 0.896 213 L HN 0.025 nan 8.230 nan 0.000 0.433 214 D N -0.709 119.715 120.400 0.039 0.000 2.219 214 D HA -0.131 4.510 4.640 0.001 0.000 0.205 214 D C 1.816 178.176 176.300 0.100 0.000 0.970 214 D CA 0.844 54.886 54.000 0.071 0.000 0.851 214 D CB -0.178 40.666 40.800 0.074 0.000 0.943 214 D HN 0.424 nan 8.370 nan 0.000 0.488 215 N N 0.543 119.295 118.700 0.088 0.000 2.135 215 N HA -0.034 4.707 4.740 0.001 0.000 0.186 215 N C 2.058 177.608 175.510 0.067 0.000 1.027 215 N CA 0.325 53.452 53.050 0.128 0.000 0.849 215 N CB -0.325 38.206 38.487 0.073 0.000 1.002 215 N HN 0.229 nan 8.380 nan 0.000 0.425 216 I N 1.461 122.084 120.570 0.089 0.000 2.248 216 I HA -0.271 3.900 4.170 0.001 0.000 0.248 216 I C 2.402 178.611 176.117 0.154 0.000 1.107 216 I CA 1.214 62.596 61.300 0.138 0.000 1.373 216 I CB -0.177 37.876 38.000 0.090 0.000 1.055 216 I HN 0.263 nan 8.210 nan 0.000 0.418 217 E N 1.132 121.406 120.200 0.123 0.000 2.110 217 E HA -0.218 4.133 4.350 0.001 0.000 0.193 217 E C 2.327 179.043 176.600 0.195 0.000 0.988 217 E CA 1.102 57.617 56.400 0.191 0.000 0.804 217 E CB 0.003 29.794 29.700 0.153 0.000 0.745 217 E HN 0.490 nan 8.360 nan 0.000 0.458 218 L N 0.012 121.269 121.223 0.057 0.000 2.056 218 L HA -0.177 4.164 4.340 0.001 0.000 0.207 218 L C 2.616 179.397 176.870 -0.148 0.000 1.078 218 L CA 0.989 55.791 54.840 -0.063 0.000 0.749 218 L CB -0.691 41.266 42.059 -0.171 0.000 0.901 218 L HN 0.267 nan 8.230 nan 0.000 0.433 219 Y N 0.177 120.222 120.300 -0.424 0.000 2.145 219 Y HA -0.325 4.226 4.550 0.001 0.000 0.286 219 Y C 2.429 178.423 175.900 0.157 0.000 1.145 219 Y CA 1.038 59.078 58.100 -0.100 0.000 1.148 219 Y CB -0.821 37.663 38.460 0.039 0.000 0.981 219 Y HN 0.253 nan 8.280 nan 0.000 0.507 220 W N 1.436 122.728 121.300 -0.013 0.000 2.304 220 W HA -0.357 4.304 4.660 0.001 0.000 0.315 220 W C 1.744 178.284 176.519 0.034 0.000 1.233 220 W CA 2.049 59.360 57.345 -0.057 0.000 1.261 220 W CB -0.472 28.973 29.460 -0.024 0.000 1.150 220 W HN 0.171 nan 8.180 nan 0.000 0.494 221 N N 0.403 119.109 118.700 0.010 0.000 2.084 221 N HA -0.165 4.576 4.740 0.001 0.000 0.190 221 N C 1.873 177.341 175.510 -0.071 0.000 1.030 221 N CA 2.061 55.060 53.050 -0.085 0.000 0.849 221 N CB -1.063 37.452 38.487 0.046 0.000 1.012 221 N HN 0.038 nan 8.380 nan 0.000 0.423 222 S N 0.403 116.140 115.700 0.062 0.000 2.359 222 S HA -0.178 4.293 4.470 0.001 0.000 0.224 222 S C 1.768 176.332 174.600 -0.060 0.000 1.035 222 S CA 0.952 59.203 58.200 0.086 0.000 1.018 222 S CB -0.476 62.916 63.200 0.320 0.000 0.876 222 S HN 0.442 nan 8.310 nan 0.000 0.448 223 Y N 2.724 122.899 120.300 -0.208 0.000 2.081 223 Y HA -0.240 4.311 4.550 0.001 0.000 0.280 223 Y C 1.844 177.454 175.900 -0.482 0.000 1.163 223 Y CA 2.004 59.873 58.100 -0.384 0.000 1.135 223 Y CB -0.966 37.215 38.460 -0.465 0.000 0.970 223 Y HN 0.319 nan 8.280 nan 0.000 0.498 224 N N -0.208 118.052 118.700 -0.734 0.000 2.364 224 N HA -0.177 4.564 4.740 0.001 0.000 0.183 224 N C 0.784 175.969 175.510 -0.542 0.000 1.022 224 N CA 0.944 53.469 53.050 -0.876 0.000 0.883 224 N CB -0.133 37.807 38.487 -0.912 0.000 0.965 224 N HN 0.387 nan 8.380 nan 0.000 0.438 225 N N 0.979 119.508 118.700 -0.285 0.000 2.336 225 N HA -0.016 4.725 4.740 0.001 0.000 0.189 225 N C -0.156 175.264 175.510 -0.149 0.000 1.113 225 N CA 0.072 53.085 53.050 -0.061 0.000 0.858 225 N CB 0.101 38.576 38.487 -0.020 0.000 0.970 225 N HN 0.414 nan 8.380 nan 0.000 0.471 226 R N 1.797 122.088 120.500 -0.349 0.000 2.758 226 R HA 0.047 4.388 4.340 0.001 0.000 0.263 226 R C 0.289 176.460 176.300 -0.214 0.000 1.010 226 R CA -0.067 55.801 56.100 -0.388 0.000 1.114 226 R CB 0.521 30.316 30.300 -0.842 0.000 0.985 226 R HN 0.115 nan 8.270 nan 0.000 0.439 227 R N 1.162 121.610 120.500 -0.087 0.000 2.549 227 R HA 0.276 4.617 4.340 0.001 0.000 0.259 227 R C -0.778 175.550 176.300 0.046 0.000 1.095 227 R CA -0.954 55.139 56.100 -0.011 0.000 1.148 227 R CB 0.349 30.653 30.300 0.007 0.000 1.181 227 R HN 0.504 nan 8.270 nan 0.000 0.571 228 D N 0.589 120.993 120.400 0.007 0.000 2.423 228 D HA -0.003 4.638 4.640 0.001 0.000 0.238 228 D C 1.111 177.357 176.300 -0.091 0.000 1.142 228 D CA 0.092 54.077 54.000 -0.026 0.000 0.884 228 D CB 0.845 41.613 40.800 -0.053 0.000 1.199 228 D HN 0.465 nan 8.370 nan 0.000 0.438 229 L N 1.635 122.706 121.223 -0.255 0.000 2.179 229 L HA -0.045 4.296 4.340 0.001 0.000 0.208 229 L C 0.652 177.187 176.870 -0.558 0.000 1.096 229 L CA 0.392 54.884 54.840 -0.580 0.000 0.779 229 L CB -0.375 41.009 42.059 -1.124 0.000 0.922 229 L HN 0.553 nan 8.230 nan 0.000 0.443 230 N N -0.842 117.615 118.700 -0.405 0.000 2.783 230 N HA -0.193 4.548 4.740 0.001 0.000 0.247 230 N C -0.757 174.667 175.510 -0.142 0.000 1.089 230 N CA -0.261 52.665 53.050 -0.206 0.000 0.690 230 N CB -0.917 37.497 38.487 -0.122 0.000 0.991 230 N HN 0.033 nan 8.380 nan 0.000 0.552 231 F N 1.732 121.663 119.950 -0.031 0.000 2.578 231 F HA 0.101 4.629 4.527 0.002 0.000 0.381 231 F C 1.119 176.906 175.800 -0.023 0.000 1.069 231 F CA 0.036 58.017 58.000 -0.031 0.000 1.231 231 F CB 0.442 39.420 39.000 -0.036 0.000 1.086 231 F HN 0.094 nan 8.300 nan 0.000 0.564 232 E N 4.145 124.452 120.200 0.178 0.000 2.218 232 E HA 0.262 4.613 4.350 0.001 0.000 0.263 232 E C -0.511 176.129 176.600 0.066 0.000 0.879 232 E CA -0.976 55.478 56.400 0.091 0.000 0.762 232 E CB 1.059 30.792 29.700 0.055 0.000 1.166 232 E HN 0.589 nan 8.360 nan 0.000 0.415 233 R N 2.657 123.181 120.500 0.041 0.000 2.522 233 R HA 0.112 4.453 4.340 0.001 0.000 0.284 233 R C 0.808 177.117 176.300 0.014 0.000 1.032 233 R CA 1.687 57.797 56.100 0.016 0.000 1.049 233 R CB 0.112 30.415 30.300 0.004 0.000 0.956 233 R HN 0.929 nan 8.270 nan 0.000 0.422 234 G N 2.446 111.251 108.800 0.008 0.000 2.189 234 G HA2 -0.271 3.690 3.960 0.001 0.000 0.267 234 G HA3 -0.271 3.690 3.960 0.001 0.000 0.267 234 G C 0.326 175.234 174.900 0.012 0.000 0.975 234 G CA 0.242 45.346 45.100 0.007 0.000 0.644 234 G HN 0.910 nan 8.290 nan 0.000 0.537 235 G N -1.325 107.488 108.800 0.021 0.000 2.568 235 G HA2 0.523 4.484 3.960 0.001 0.000 0.293 235 G HA3 0.523 4.484 3.960 0.001 0.000 0.293 235 G C 0.527 175.442 174.900 0.024 0.000 1.347 235 G CA 0.542 45.656 45.100 0.023 0.000 1.039 235 G HN 0.037 nan 8.290 nan 0.000 0.523 236 D N -0.788 119.624 120.400 0.021 0.000 2.162 236 D HA -0.046 4.595 4.640 0.001 0.000 0.203 236 D C 0.829 177.145 176.300 0.026 0.000 0.967 236 D CA 0.832 54.842 54.000 0.016 0.000 0.840 236 D CB 0.181 40.984 40.800 0.005 0.000 0.972 236 D HN 0.086 nan 8.370 nan 0.000 0.482 237 I N 1.030 121.625 120.570 0.041 0.000 2.260 237 I HA 0.071 4.242 4.170 0.001 0.000 0.297 237 I C 0.248 176.467 176.117 0.169 0.000 1.143 237 I CA 0.451 61.797 61.300 0.077 0.000 1.271 237 I CB 0.959 38.977 38.000 0.030 0.000 1.461 237 I HN -0.291 nan 8.210 nan 0.000 0.530 238 T N 6.486 121.124 114.554 0.139 0.000 2.993 238 T HA 0.526 4.877 4.350 0.001 0.000 0.312 238 T C -0.484 174.252 174.700 0.059 0.000 1.115 238 T CA -0.626 61.532 62.100 0.098 0.000 1.027 238 T CB 0.762 69.648 68.868 0.030 0.000 1.116 238 T HN 0.218 nan 8.240 nan 0.000 0.464 239 L N 4.719 125.926 121.223 -0.027 0.000 2.410 239 L HA 0.440 4.781 4.340 0.001 0.000 0.273 239 L C 1.290 178.145 176.870 -0.025 0.000 1.152 239 L CA -0.022 54.800 54.840 -0.031 0.000 0.855 239 L CB 0.551 42.536 42.059 -0.123 0.000 1.129 239 L HN 0.618 nan 8.230 nan 0.000 0.463 240 R N 2.105 122.607 120.500 0.003 0.000 2.633 240 R HA 0.214 4.555 4.340 0.001 0.000 0.348 240 R C -0.454 175.856 176.300 0.016 0.000 1.100 240 R CA -0.303 55.800 56.100 0.004 0.000 1.068 240 R CB 0.165 30.468 30.300 0.005 0.000 1.351 240 R HN 0.757 nan 8.270 nan 0.000 0.575 241 C N -2.216 117.103 119.300 0.031 0.000 2.848 241 C HA 0.674 5.135 4.460 0.001 0.000 0.317 241 C C -2.765 172.271 174.990 0.077 0.000 1.260 241 C CA -3.236 55.815 59.018 0.055 0.000 1.656 241 C CB 2.058 29.851 27.740 0.089 0.000 2.174 241 C HN 0.025 nan 8.230 nan 0.000 0.479 242 P HA 0.252 nan 4.420 nan 0.000 0.262 242 P C -0.719 176.799 177.300 0.364 0.000 1.182 242 P CA 0.419 63.620 63.100 0.170 0.000 0.761 242 P CB 0.343 32.058 31.700 0.025 0.000 0.795 243 V N 4.987 125.088 119.914 0.311 0.000 2.588 243 V HA 0.476 4.597 4.120 0.001 0.000 0.304 243 V C -0.153 175.993 176.094 0.088 0.000 1.042 243 V CA -0.559 61.847 62.300 0.176 0.000 0.877 243 V CB 1.982 33.821 31.823 0.028 0.000 0.996 243 V HN 0.529 nan 8.190 nan 0.000 0.425 244 M N 5.869 125.330 119.600 -0.232 0.000 2.125 244 M HA 0.593 5.074 4.480 0.001 0.000 0.321 244 M C -1.694 174.547 176.300 -0.098 0.000 0.983 244 M CA -0.478 54.690 55.300 -0.220 0.000 0.934 244 M CB 1.054 33.326 32.600 -0.547 0.000 1.542 244 M HN 0.544 nan 8.290 nan 0.000 0.424 245 L N 5.629 126.886 121.223 0.056 0.000 2.292 245 L HA 0.635 4.976 4.340 0.001 0.000 0.284 245 L C -0.885 176.120 176.870 0.224 0.000 1.065 245 L CA -0.799 54.124 54.840 0.138 0.000 0.806 245 L CB 1.512 43.662 42.059 0.151 0.000 1.175 245 L HN 0.449 nan 8.230 nan 0.000 0.431 246 V N 4.216 124.224 119.914 0.157 0.000 2.638 246 V HA 0.654 4.775 4.120 0.001 0.000 0.306 246 V C -0.493 175.677 176.094 0.127 0.000 1.052 246 V CA -0.610 61.753 62.300 0.105 0.000 0.885 246 V CB 2.482 34.324 31.823 0.032 0.000 0.999 246 V HN 0.492 nan 8.190 nan 0.000 0.424 247 V N 2.837 122.817 119.914 0.110 0.000 3.120 247 V HA 0.840 4.961 4.120 0.001 0.000 0.303 247 V C 0.168 176.281 176.094 0.031 0.000 1.238 247 V CA -0.003 62.360 62.300 0.105 0.000 1.008 247 V CB 2.600 34.553 31.823 0.217 0.000 1.064 247 V HN 1.013 nan 8.190 nan 0.000 0.434 248 G N 1.793 110.605 108.800 0.020 0.000 2.390 248 G HA2 0.399 4.360 3.960 0.001 0.000 0.270 248 G HA3 0.399 4.360 3.960 0.001 0.000 0.270 248 G C -0.435 174.468 174.900 0.005 0.000 1.211 248 G CA -0.114 44.982 45.100 -0.006 0.000 0.842 248 G HN 0.821 nan 8.290 nan 0.000 0.519 249 D N 1.439 121.831 120.400 -0.014 0.000 2.487 249 D HA 0.060 4.700 4.640 0.001 0.000 0.243 249 D C 0.922 177.222 176.300 0.000 0.000 1.154 249 D CA 0.608 54.605 54.000 -0.006 0.000 0.876 249 D CB 0.506 41.294 40.800 -0.021 0.000 1.161 249 D HN 0.338 nan 8.370 nan 0.000 0.478 250 Q N -0.346 119.459 119.800 0.009 0.000 2.416 250 Q HA -0.208 4.133 4.340 0.001 0.000 0.235 250 Q C -0.423 175.573 176.000 -0.007 0.000 0.773 250 Q CA 1.215 57.019 55.803 0.001 0.000 1.286 250 Q CB -2.350 26.386 28.738 -0.003 0.000 1.556 250 Q HN 0.591 nan 8.270 nan 0.000 0.650 251 A N 0.283 123.101 122.820 -0.004 0.000 2.271 251 A HA 0.561 4.882 4.320 0.001 0.000 0.288 251 A C -1.106 176.443 177.584 -0.058 0.000 1.094 251 A CA -0.869 51.155 52.037 -0.022 0.000 0.828 251 A CB 0.284 19.278 19.000 -0.010 0.000 1.091 251 A HN -0.058 nan 8.150 nan 0.000 0.493 252 P HA -0.169 nan 4.420 nan 0.000 0.217 252 P C 0.575 177.656 177.300 -0.364 0.000 1.148 252 P CA 1.558 64.490 63.100 -0.279 0.000 0.834 252 P CB 0.008 31.453 31.700 -0.424 0.000 0.783 253 H N -1.735 117.332 119.070 -0.006 0.000 2.529 253 H HA 0.130 4.687 4.556 0.001 0.000 0.277 253 H C 1.721 177.072 175.328 0.039 0.000 1.004 253 H CA 0.126 56.186 56.048 0.021 0.000 1.167 253 H CB 0.102 29.871 29.762 0.011 0.000 1.445 253 H HN 0.354 nan 8.280 nan 0.000 0.554 254 E N 1.507 121.765 120.200 0.097 0.000 2.038 254 E HA -0.184 4.167 4.350 0.001 0.000 0.195 254 E C 0.907 177.567 176.600 0.099 0.000 1.000 254 E CA 1.327 57.797 56.400 0.117 0.000 0.803 254 E CB 0.323 30.076 29.700 0.088 0.000 0.750 254 E HN 0.286 nan 8.360 nan 0.000 0.448 255 D N 0.290 120.724 120.400 0.058 0.000 2.133 255 D HA -0.193 4.448 4.640 0.001 0.000 0.195 255 D C 1.791 178.110 176.300 0.031 0.000 0.997 255 D CA 1.548 55.569 54.000 0.035 0.000 0.840 255 D CB -0.434 40.375 40.800 0.015 0.000 0.947 255 D HN 0.332 nan 8.370 nan 0.000 0.452 256 A N 0.412 123.271 122.820 0.065 0.000 1.898 256 A HA -0.117 4.203 4.320 0.001 0.000 0.216 256 A C 2.522 180.130 177.584 0.041 0.000 1.181 256 A CA 1.317 53.400 52.037 0.076 0.000 0.620 256 A CB -0.653 18.439 19.000 0.153 0.000 0.819 256 A HN 0.163 nan 8.150 nan 0.000 0.442 257 V N -0.352 119.587 119.914 0.042 0.000 2.427 257 V HA -0.196 3.925 4.120 0.001 0.000 0.248 257 V C 2.534 178.446 176.094 -0.303 0.000 1.051 257 V CA 1.747 64.016 62.300 -0.051 0.000 1.048 257 V CB -0.848 31.021 31.823 0.078 0.000 0.666 257 V HN 0.347 nan 8.190 nan 0.000 0.456 258 V N 0.645 120.413 119.914 -0.243 0.000 2.332 258 V HA -0.335 3.786 4.120 0.001 0.000 0.248 258 V C 2.526 178.485 176.094 -0.225 0.000 1.055 258 V CA 2.553 64.662 62.300 -0.319 0.000 1.038 258 V CB -0.618 31.167 31.823 -0.063 0.000 0.651 258 V HN 0.755 nan 8.190 nan 0.000 0.450 259 E N -0.823 119.311 120.200 -0.111 0.000 2.107 259 E HA -0.236 4.115 4.350 0.001 0.000 0.191 259 E C 2.219 178.787 176.600 -0.053 0.000 0.982 259 E CA 1.608 57.973 56.400 -0.058 0.000 0.809 259 E CB -0.455 29.237 29.700 -0.014 0.000 0.756 259 E HN 0.563 nan 8.360 nan 0.000 0.459 260 C N 0.833 120.098 119.300 -0.059 0.000 2.425 260 C HA -0.053 4.407 4.460 0.001 0.000 0.277 260 C C 2.606 177.517 174.990 -0.131 0.000 1.280 260 C CA 1.378 60.382 59.018 -0.023 0.000 1.744 260 C CB -1.559 26.190 27.740 0.015 0.000 1.989 260 C HN 0.620 nan 8.230 nan 0.000 0.491 261 N N 0.925 119.473 118.700 -0.252 0.000 2.166 261 N HA -0.137 4.604 4.740 0.001 0.000 0.186 261 N C 1.899 177.314 175.510 -0.158 0.000 1.019 261 N CA 2.215 55.098 53.050 -0.277 0.000 0.856 261 N CB -0.235 37.932 38.487 -0.532 0.000 0.993 261 N HN 0.683 nan 8.380 nan 0.000 0.426 262 S N -1.164 114.464 115.700 -0.121 0.000 2.453 262 S HA 0.035 4.505 4.470 0.001 0.000 0.231 262 S C 1.436 176.013 174.600 -0.038 0.000 1.005 262 S CA 0.501 58.664 58.200 -0.063 0.000 0.949 262 S CB -0.074 63.100 63.200 -0.043 0.000 0.774 262 S HN 0.151 nan 8.310 nan 0.000 0.510 263 K N 0.580 120.959 120.400 -0.034 0.000 2.367 263 K HA 0.421 4.742 4.320 0.001 0.000 0.194 263 K C 0.360 176.922 176.600 -0.063 0.000 1.027 263 K CA 0.013 56.303 56.287 0.004 0.000 1.075 263 K CB 0.046 32.614 32.500 0.113 0.000 0.845 263 K HN 0.440 nan 8.250 nan 0.000 0.529 264 L N 0.719 121.861 121.223 -0.136 0.000 2.331 264 L HA 0.252 4.593 4.340 0.001 0.000 0.268 264 L C 0.188 176.998 176.870 -0.099 0.000 1.015 264 L CA -1.103 53.625 54.840 -0.187 0.000 0.807 264 L CB 0.826 42.721 42.059 -0.275 0.000 1.293 264 L HN -0.107 nan 8.230 nan 0.000 0.451 265 D N 2.001 122.349 120.400 -0.086 0.000 2.346 265 D HA 0.064 4.705 4.640 0.001 0.000 0.260 265 D C -1.559 174.725 176.300 -0.026 0.000 1.252 265 D CA -1.761 52.212 54.000 -0.044 0.000 0.895 265 D CB 1.072 41.852 40.800 -0.035 0.000 1.097 265 D HN 0.153 nan 8.370 nan 0.000 0.489 266 P HA -0.177 nan 4.420 nan 0.000 0.219 266 P C 1.170 178.477 177.300 0.012 0.000 1.146 266 P CA 1.243 64.344 63.100 0.001 0.000 0.808 266 P CB -0.178 31.524 31.700 0.003 0.000 0.779 267 T N -3.896 110.661 114.554 0.005 0.000 3.035 267 T HA -0.057 4.294 4.350 0.001 0.000 0.268 267 T C 1.675 176.384 174.700 0.015 0.000 1.109 267 T CA 0.883 62.987 62.100 0.008 0.000 1.119 267 T CB -0.502 68.366 68.868 0.000 0.000 0.900 267 T HN 0.185 nan 8.240 nan 0.000 0.503 268 Q N 0.075 119.887 119.800 0.019 0.000 2.164 268 Q HA 0.211 4.552 4.340 0.001 0.000 0.226 268 Q C -0.446 175.596 176.000 0.070 0.000 0.813 268 Q CA 0.004 55.828 55.803 0.036 0.000 0.978 268 Q CB 1.392 30.143 28.738 0.020 0.000 1.149 268 Q HN 0.393 nan 8.270 nan 0.000 0.489 269 T N 1.095 115.683 114.554 0.056 0.000 2.807 269 T HA 0.404 4.755 4.350 0.001 0.000 0.279 269 T C -0.273 174.486 174.700 0.098 0.000 0.993 269 T CA -0.479 61.660 62.100 0.065 0.000 0.970 269 T CB 1.640 70.509 68.868 0.002 0.000 0.950 269 T HN 0.101 nan 8.240 nan 0.000 0.441 270 S N 2.048 117.829 115.700 0.134 0.000 2.648 270 S HA 0.858 5.329 4.470 0.001 0.000 0.305 270 S C -1.217 173.510 174.600 0.212 0.000 1.094 270 S CA -0.904 57.388 58.200 0.154 0.000 0.983 270 S CB 1.632 64.923 63.200 0.153 0.000 1.101 270 S HN 0.546 nan 8.310 nan 0.000 0.514 271 F N 1.521 121.482 119.950 0.019 0.000 2.612 271 F HA 0.624 5.152 4.527 0.002 0.000 0.332 271 F C -1.762 174.046 175.800 0.014 0.000 1.167 271 F CA -1.610 56.395 58.000 0.008 0.000 0.970 271 F CB 1.342 40.346 39.000 0.006 0.000 1.234 271 F HN 0.623 nan 8.300 nan 0.000 0.453 272 L N 7.069 128.166 121.223 -0.210 0.000 2.283 272 L HA 0.441 4.782 4.340 0.001 0.000 0.281 272 L C -0.444 176.142 176.870 -0.473 0.000 1.033 272 L CA -0.190 54.469 54.840 -0.302 0.000 0.848 272 L CB 0.499 42.502 42.059 -0.093 0.000 1.226 272 L HN 0.622 nan 8.230 nan 0.000 0.429 273 K N 6.012 125.995 120.400 -0.695 0.000 2.267 273 K HA 0.404 4.725 4.320 0.001 0.000 0.282 273 K C -0.864 175.603 176.600 -0.222 0.000 1.078 273 K CA -0.351 55.661 56.287 -0.458 0.000 0.903 273 K CB 0.565 32.769 32.500 -0.494 0.000 1.111 273 K HN 0.609 nan 8.250 nan 0.000 0.475 274 M N 3.633 123.154 119.600 -0.131 0.000 2.113 274 M HA 0.254 4.735 4.480 0.001 0.000 0.352 274 M C -0.021 176.241 176.300 -0.064 0.000 1.170 274 M CA -0.605 54.642 55.300 -0.088 0.000 1.053 274 M CB 1.676 34.234 32.600 -0.070 0.000 1.601 274 M HN 0.611 nan 8.290 nan 0.000 0.459 275 A N 2.607 125.394 122.820 -0.056 0.000 2.450 275 A HA 0.243 4.564 4.320 0.001 0.000 0.255 275 A C 0.410 177.973 177.584 -0.035 0.000 1.096 275 A CA -0.270 51.743 52.037 -0.040 0.000 0.778 275 A CB 0.056 19.035 19.000 -0.035 0.000 1.031 275 A HN 0.985 nan 8.150 nan 0.000 0.494 276 D N 1.233 121.616 120.400 -0.028 0.000 2.870 276 D HA -0.181 4.460 4.640 0.001 0.000 0.228 276 D C 1.062 177.344 176.300 -0.030 0.000 1.147 276 D CA 1.602 55.586 54.000 -0.026 0.000 0.757 276 D CB -1.518 39.267 40.800 -0.024 0.000 1.091 276 D HN 0.855 nan 8.370 nan 0.000 0.429 277 S N -1.531 114.149 115.700 -0.032 0.000 2.514 277 S HA 0.431 4.902 4.470 0.001 0.000 0.223 277 S C 1.385 175.971 174.600 -0.024 0.000 1.046 277 S CA 1.100 59.278 58.200 -0.037 0.000 0.914 277 S CB 1.327 64.498 63.200 -0.049 0.000 0.807 277 S HN 1.054 nan 8.310 nan 0.000 0.497 278 G N 1.016 109.808 108.800 -0.014 0.000 2.562 278 G HA2 -0.080 3.881 3.960 0.001 0.000 0.250 278 G HA3 -0.080 3.881 3.960 0.001 0.000 0.250 278 G C 0.806 175.701 174.900 -0.009 0.000 1.269 278 G CA -0.089 45.014 45.100 0.006 0.000 0.919 278 G HN 1.133 nan 8.290 nan 0.000 0.574 279 G N -1.269 107.535 108.800 0.006 0.000 2.422 279 G HA2 0.235 4.196 3.960 0.001 0.000 0.218 279 G HA3 0.235 4.196 3.960 0.001 0.000 0.218 279 G C 0.826 175.599 174.900 -0.211 0.000 1.140 279 G CA 1.768 46.805 45.100 -0.104 0.000 0.775 279 G HN 0.646 nan 8.290 nan 0.000 0.545 280 Q N 0.163 119.846 119.800 -0.195 0.000 2.788 280 Q HA 0.199 4.540 4.340 0.001 0.000 0.261 280 Q C -1.939 173.976 176.000 -0.141 0.000 1.029 280 Q CA -1.770 53.883 55.803 -0.250 0.000 0.848 280 Q CB 2.158 30.662 28.738 -0.390 0.000 1.185 280 Q HN 0.258 nan 8.270 nan 0.000 0.482 281 P HA -0.209 nan 4.420 nan 0.000 0.220 281 P C 1.203 178.440 177.300 -0.104 0.000 1.148 281 P CA 1.238 64.285 63.100 -0.088 0.000 0.803 281 P CB 0.348 32.007 31.700 -0.068 0.000 0.782 282 Q N 0.000 119.734 119.800 -0.111 0.000 2.436 282 Q HA -0.056 4.285 4.340 0.001 0.000 0.209 282 Q C 1.790 177.716 176.000 -0.123 0.000 0.965 282 Q CA 1.141 56.881 55.803 -0.104 0.000 0.910 282 Q CB -0.951 27.753 28.738 -0.057 0.000 0.980 282 Q HN 0.312 nan 8.270 nan 0.000 0.491 283 L N 0.876 122.020 121.223 -0.131 0.000 2.316 283 L HA 0.024 4.365 4.340 0.001 0.000 0.207 283 L C 2.436 179.248 176.870 -0.096 0.000 1.070 283 L CA 1.391 56.166 54.840 -0.109 0.000 0.820 283 L CB -0.221 41.762 42.059 -0.128 0.000 0.992 283 L HN 0.282 nan 8.230 nan 0.000 0.466 284 T N -3.889 110.609 114.554 -0.092 0.000 3.044 284 T HA 0.003 4.354 4.350 0.001 0.000 0.255 284 T C 1.116 175.752 174.700 -0.107 0.000 1.073 284 T CA 0.273 62.325 62.100 -0.080 0.000 1.125 284 T CB 0.139 68.974 68.868 -0.054 0.000 0.908 284 T HN 0.222 nan 8.240 nan 0.000 0.480 285 Q N 1.138 120.858 119.800 -0.135 0.000 2.719 285 Q HA 0.230 4.571 4.340 0.001 0.000 0.376 285 Q C -2.102 173.751 176.000 -0.244 0.000 0.856 285 Q CA -1.704 54.002 55.803 -0.162 0.000 1.038 285 Q CB 1.742 30.414 28.738 -0.111 0.000 1.418 285 Q HN 0.349 nan 8.270 nan 0.000 0.395 286 P HA -0.193 nan 4.420 nan 0.000 0.216 286 P C 1.348 178.222 177.300 -0.711 0.000 1.150 286 P CA 1.506 64.265 63.100 -0.570 0.000 0.837 286 P CB 0.204 31.411 31.700 -0.821 0.000 0.786 287 G N 0.718 109.064 108.800 -0.756 0.000 2.459 287 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 287 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 287 G C 1.781 176.616 174.900 -0.108 0.000 1.183 287 G CA 0.921 45.814 45.100 -0.344 0.000 0.776 287 G HN 0.290 nan 8.290 nan 0.000 0.552 288 K N -0.398 119.936 120.400 -0.110 0.000 2.103 288 K HA 0.055 4.376 4.320 0.001 0.000 0.204 288 K C 2.459 179.028 176.600 -0.052 0.000 1.052 288 K CA 0.729 56.986 56.287 -0.050 0.000 0.945 288 K CB -0.209 32.267 32.500 -0.041 0.000 0.722 288 K HN 0.243 nan 8.250 nan 0.000 0.443 289 L N 1.337 122.504 121.223 -0.093 0.000 2.046 289 L HA -0.151 4.190 4.340 0.001 0.000 0.208 289 L C 2.020 178.865 176.870 -0.042 0.000 1.077 289 L CA 1.912 56.709 54.840 -0.071 0.000 0.747 289 L CB -0.749 41.247 42.059 -0.106 0.000 0.896 289 L HN 0.146 nan 8.230 nan 0.000 0.432 290 T N -0.873 113.639 114.554 -0.070 0.000 2.746 290 T HA -0.243 4.108 4.350 0.001 0.000 0.267 290 T C 1.755 176.465 174.700 0.017 0.000 1.039 290 T CA 1.668 63.773 62.100 0.008 0.000 1.142 290 T CB -0.191 68.732 68.868 0.091 0.000 0.866 290 T HN 0.476 nan 8.240 nan 0.000 0.444 291 E N 0.734 120.909 120.200 -0.042 0.000 2.077 291 E HA -0.135 4.216 4.350 0.001 0.000 0.193 291 E C 2.431 178.843 176.600 -0.314 0.000 0.989 291 E CA 1.008 57.294 56.400 -0.192 0.000 0.800 291 E CB -0.216 29.426 29.700 -0.096 0.000 0.746 291 E HN 0.468 nan 8.360 nan 0.000 0.452 292 A N 0.602 123.386 122.820 -0.060 0.000 1.908 292 A HA -0.208 4.113 4.320 0.001 0.000 0.218 292 A C 2.000 179.661 177.584 0.129 0.000 1.181 292 A CA 1.402 53.480 52.037 0.069 0.000 0.627 292 A CB -0.921 18.134 19.000 0.092 0.000 0.818 292 A HN 0.492 nan 8.150 nan 0.000 0.445 293 F N 0.868 120.797 119.950 -0.034 0.000 2.134 293 F HA -0.172 4.355 4.527 0.002 0.000 0.299 293 F C 2.217 178.047 175.800 0.050 0.000 1.097 293 F CA 2.090 60.114 58.000 0.040 0.000 1.264 293 F CB -0.291 38.689 39.000 -0.033 0.000 1.001 293 F HN 0.305 nan 8.300 nan 0.000 0.479 294 K N -0.731 119.618 120.400 -0.085 0.000 2.044 294 K HA -0.267 4.054 4.320 0.001 0.000 0.210 294 K C 2.027 178.554 176.600 -0.123 0.000 1.049 294 K CA 2.263 58.434 56.287 -0.193 0.000 0.927 294 K CB -0.661 31.678 32.500 -0.268 0.000 0.713 294 K HN 0.297 nan 8.250 nan 0.000 0.443 295 Y N -0.430 119.895 120.300 0.043 0.000 2.373 295 Y HA -0.068 4.483 4.550 0.001 0.000 0.293 295 Y C 2.055 177.984 175.900 0.048 0.000 1.129 295 Y CA 0.486 58.611 58.100 0.041 0.000 1.226 295 Y CB -0.774 37.723 38.460 0.062 0.000 1.000 295 Y HN 0.131 nan 8.280 nan 0.000 0.549 296 F N 0.405 120.367 119.950 0.020 0.000 2.102 296 F HA -0.176 4.352 4.527 0.002 0.000 0.298 296 F C 1.910 177.642 175.800 -0.113 0.000 1.105 296 F CA 1.284 59.259 58.000 -0.042 0.000 1.239 296 F CB -0.693 38.275 39.000 -0.052 0.000 0.991 296 F HN -0.054 nan 8.300 nan 0.000 0.474 297 L N -0.030 120.974 121.223 -0.364 0.000 2.042 297 L HA -0.295 4.046 4.340 0.001 0.000 0.210 297 L C 2.548 179.346 176.870 -0.119 0.000 1.076 297 L CA 1.774 56.427 54.840 -0.312 0.000 0.749 297 L CB -0.970 40.922 42.059 -0.279 0.000 0.893 297 L HN 0.241 nan 8.230 nan 0.000 0.432 298 Q N -0.343 119.428 119.800 -0.049 0.000 2.096 298 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 298 Q C 2.294 178.251 176.000 -0.071 0.000 0.982 298 Q CA 1.537 57.336 55.803 -0.006 0.000 0.850 298 Q CB -0.464 28.319 28.738 0.076 0.000 0.901 298 Q HN 0.633 nan 8.270 nan 0.000 0.422 299 G N 0.316 109.057 108.800 -0.098 0.000 2.471 299 G HA2 -0.191 3.770 3.960 0.001 0.000 0.219 299 G HA3 -0.191 3.770 3.960 0.001 0.000 0.219 299 G C 1.280 176.055 174.900 -0.209 0.000 1.125 299 G CA 0.293 45.322 45.100 -0.119 0.000 0.775 299 G HN 0.203 nan 8.290 nan 0.000 0.548 300 M N 0.075 119.485 119.600 -0.316 0.000 2.595 300 M HA 0.191 4.672 4.480 0.001 0.000 0.248 300 M C 1.852 177.939 176.300 -0.354 0.000 1.119 300 M CA 0.852 55.962 55.300 -0.318 0.000 1.079 300 M CB 0.439 32.840 32.600 -0.332 0.000 1.472 300 M HN 0.392 nan 8.290 nan 0.000 0.501 301 G N -0.326 108.288 108.800 -0.311 0.000 2.179 301 G HA2 -0.231 3.730 3.960 0.001 0.000 0.220 301 G HA3 -0.231 3.730 3.960 0.001 0.000 0.220 301 G C -0.470 174.174 174.900 -0.425 0.000 0.990 301 G CA -0.606 44.264 45.100 -0.383 0.000 0.646 301 G HN 0.395 nan 8.290 nan 0.000 0.517 302 Y N 1.211 121.487 120.300 -0.039 0.000 2.331 302 Y HA 0.696 5.247 4.550 0.001 0.000 0.338 302 Y C 0.953 176.858 175.900 0.009 0.000 0.992 302 Y CA -1.382 56.720 58.100 0.003 0.000 1.121 302 Y CB 1.055 39.564 38.460 0.082 0.000 1.184 302 Y HN 0.044 nan 8.280 nan 0.000 0.469 303 M N 3.231 122.926 119.600 0.159 0.000 2.260 303 M HA 0.266 4.747 4.480 0.001 0.000 0.348 303 M C 0.223 176.600 176.300 0.128 0.000 1.342 303 M CA 0.586 55.950 55.300 0.106 0.000 1.040 303 M CB -0.535 32.109 32.600 0.073 0.000 1.810 303 M HN 0.859 nan 8.290 nan 0.000 0.453 304 A N 0.000 122.883 122.820 0.104 0.000 2.254 304 A HA 0.000 4.321 4.320 0.001 0.000 0.244 304 A CA 0.000 52.097 52.037 0.100 0.000 0.836 304 A CB 0.000 19.046 19.000 0.076 0.000 0.831 304 A HN 0.000 nan 8.150 nan 0.000 0.486