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 1cqd_1_B DATA FIRST_RESID 3 DATA SEQUENCE LPDSIDWREN GAVVPVKNQG GcGSCWAFST VAAVEGINQI VTGDLISLSE DATA SEQUENCE QQLVDcTTAN HGcRGGWMNP AFQFIVNNGG INSEETYPYR GQDGIcNSTV DATA SEQUENCE NAPVVSIDSY ENVPSHNEQS LQKAVANQPV SVTMDAAGRD FQLYRSGIFT DATA SEQUENCE GScNISANHA LTVVGYGTEN DKDFWIVKNS WGKNWGESGY IRAERNIENP DATA SEQUENCE DGKcGITRFA SYPVKK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.910 176.870 0.067 0.000 1.165 3 L CA 0.000 54.877 54.840 0.062 0.000 0.813 3 L CB 0.000 42.093 42.059 0.057 0.000 0.961 4 P HA 0.179 nan 4.420 nan 0.000 0.269 4 P C -0.023 177.337 177.300 0.099 0.000 1.215 4 P CA -0.347 62.774 63.100 0.036 0.000 0.780 4 P CB 0.838 32.509 31.700 -0.049 0.000 0.898 5 D N -0.846 119.569 120.400 0.026 0.000 2.219 5 D HA -0.037 4.603 4.640 -0.000 0.000 0.205 5 D C 0.581 176.920 176.300 0.064 0.000 0.970 5 D CA 1.177 55.197 54.000 0.032 0.000 0.851 5 D CB 0.092 40.875 40.800 -0.029 0.000 0.943 5 D HN 0.477 nan 8.370 nan 0.000 0.488 6 S N -1.192 114.446 115.700 -0.104 0.000 2.565 6 S HA 0.643 5.113 4.470 -0.000 0.000 0.269 6 S C -1.033 173.207 174.600 -0.600 0.000 1.153 6 S CA -0.989 56.987 58.200 -0.373 0.000 0.835 6 S CB 2.131 65.182 63.200 -0.248 0.000 1.122 6 S HN 0.034 nan 8.310 nan 0.000 0.462 7 I N 0.992 121.052 120.570 -0.850 0.000 2.787 7 I HA 0.540 4.710 4.170 -0.000 0.000 0.294 7 I C -2.307 173.470 176.117 -0.566 0.000 1.365 7 I CA -0.228 60.631 61.300 -0.734 0.000 1.029 7 I CB 2.136 39.614 38.000 -0.870 0.000 1.313 7 I HN 0.862 nan 8.210 nan 0.000 0.431 8 D N 5.609 125.715 120.400 -0.491 0.000 2.386 8 D HA 0.224 4.864 4.640 -0.000 0.000 0.247 8 D C -0.053 176.091 176.300 -0.259 0.000 1.336 8 D CA -0.239 53.594 54.000 -0.277 0.000 0.976 8 D CB 0.754 41.458 40.800 -0.160 0.000 1.257 8 D HN 0.532 nan 8.370 nan 0.000 0.570 9 W N 2.383 123.677 121.300 -0.011 0.000 2.468 9 W HA -0.019 4.641 4.660 -0.000 0.000 0.262 9 W C 2.173 178.703 176.519 0.018 0.000 1.241 9 W CA 0.021 57.373 57.345 0.011 0.000 1.232 9 W CB 0.306 29.791 29.460 0.042 0.000 1.124 9 W HN 0.273 nan 8.180 nan 0.000 0.597 10 R N 0.181 120.788 120.500 0.178 0.000 2.073 10 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 10 R C 1.786 178.126 176.300 0.067 0.000 1.120 10 R CA 1.461 57.628 56.100 0.112 0.000 0.967 10 R CB -0.417 29.889 30.300 0.010 0.000 0.862 10 R HN 0.265 nan 8.270 nan 0.000 0.436 11 E N 0.401 120.607 120.200 0.010 0.000 2.150 11 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 11 E C 1.080 177.686 176.600 0.011 0.000 0.985 11 E CA 0.873 57.266 56.400 -0.012 0.000 0.814 11 E CB -0.002 29.661 29.700 -0.062 0.000 0.752 11 E HN 0.424 nan 8.360 nan 0.000 0.466 12 N N -0.390 118.333 118.700 0.039 0.000 2.521 12 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 12 N C 0.654 176.262 175.510 0.164 0.000 1.146 12 N CA 0.232 53.341 53.050 0.098 0.000 0.893 12 N CB 0.583 39.159 38.487 0.148 0.000 0.975 12 N HN 0.157 nan 8.380 nan 0.000 0.451 13 G N 0.572 109.457 108.800 0.141 0.000 2.176 13 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 13 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 13 G C 0.487 175.471 174.900 0.139 0.000 1.024 13 G CA 0.246 45.419 45.100 0.122 0.000 0.755 13 G HN 0.450 nan 8.290 nan 0.000 0.507 14 A N -0.917 122.020 122.820 0.196 0.000 2.500 14 A HA 0.702 5.022 4.320 -0.000 0.000 0.267 14 A C 0.525 178.180 177.584 0.119 0.000 1.290 14 A CA 0.716 52.835 52.037 0.137 0.000 0.928 14 A CB 0.721 19.787 19.000 0.111 0.000 1.066 14 A HN 1.067 nan 8.150 nan 0.000 0.516 15 V N 0.954 120.956 119.914 0.147 0.000 2.577 15 V HA 0.430 4.550 4.120 -0.000 0.000 0.303 15 V C 0.105 176.279 176.094 0.133 0.000 1.042 15 V CA -0.789 61.603 62.300 0.153 0.000 0.872 15 V CB 1.554 33.511 31.823 0.223 0.000 0.998 15 V HN 0.354 nan 8.190 nan 0.000 0.423 16 V N 3.091 123.071 119.914 0.111 0.000 2.904 16 V HA 0.664 4.784 4.120 -0.000 0.000 0.305 16 V C -2.249 173.915 176.094 0.116 0.000 1.067 16 V CA -2.168 60.189 62.300 0.094 0.000 1.044 16 V CB 0.659 32.521 31.823 0.064 0.000 1.050 16 V HN 0.724 nan 8.190 nan 0.000 0.475 17 P HA 0.056 nan 4.420 nan 0.000 0.267 17 P C -0.234 177.121 177.300 0.092 0.000 1.195 17 P CA 0.014 63.183 63.100 0.115 0.000 0.773 17 P CB 0.149 31.903 31.700 0.090 0.000 0.837 18 V N 2.991 122.955 119.914 0.083 0.000 2.673 18 V HA -0.027 4.093 4.120 -0.000 0.000 0.303 18 V C 0.932 177.034 176.094 0.012 0.000 1.046 18 V CA 0.773 63.069 62.300 -0.006 0.000 1.126 18 V CB -0.225 31.567 31.823 -0.052 0.000 0.934 18 V HN 0.497 nan 8.190 nan 0.000 0.487 19 K N 3.202 123.597 120.400 -0.009 0.000 2.280 19 K HA 0.489 4.809 4.320 -0.000 0.000 0.234 19 K C -0.434 176.092 176.600 -0.124 0.000 1.028 19 K CA -0.992 55.303 56.287 0.014 0.000 0.882 19 K CB 0.939 33.546 32.500 0.178 0.000 1.194 19 K HN 0.541 nan 8.250 nan 0.000 0.458 20 N N 1.667 120.283 118.700 -0.139 0.000 2.461 20 N HA 0.016 4.756 4.740 -0.000 0.000 0.284 20 N C 0.051 175.354 175.510 -0.346 0.000 1.049 20 N CA -0.234 52.689 53.050 -0.211 0.000 0.889 20 N CB 1.553 40.021 38.487 -0.033 0.000 1.365 20 N HN 0.669 nan 8.380 nan 0.000 0.499 21 Q N 2.566 121.951 119.800 -0.691 0.000 2.436 21 Q HA 0.139 4.479 4.340 -0.000 0.000 0.209 21 Q C 0.939 176.998 176.000 0.097 0.000 0.965 21 Q CA 0.746 56.215 55.803 -0.556 0.000 0.910 21 Q CB -0.046 28.280 28.738 -0.687 0.000 0.980 21 Q HN 0.701 nan 8.270 nan 0.000 0.491 22 G N 0.659 109.470 108.800 0.019 0.000 2.552 22 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.265 22 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.265 22 G C 0.463 175.361 174.900 -0.003 0.000 1.234 22 G CA -0.221 44.907 45.100 0.045 0.000 0.944 22 G HN 0.684 nan 8.290 nan 0.000 0.568 23 G N -0.573 108.227 108.800 -0.000 0.000 3.332 23 G HA2 0.389 4.349 3.960 -0.000 0.000 0.242 23 G HA3 0.389 4.349 3.960 -0.000 0.000 0.242 23 G C 0.531 175.433 174.900 0.004 0.000 1.276 23 G CA 1.323 46.408 45.100 -0.026 0.000 0.988 23 G HN 1.509 nan 8.290 nan 0.000 0.517 24 c N 0.627 119.258 118.600 0.053 0.000 2.351 24 c HA 0.716 5.286 4.570 -0.000 0.000 0.326 24 c C 1.267 175.414 174.090 0.095 0.000 1.272 24 c CA -0.440 55.938 56.329 0.082 0.000 1.650 24 c CB 0.525 43.112 42.510 0.129 0.000 2.257 24 c HN 0.289 nan 8.230 nan 0.000 0.505 25 G N 4.337 113.192 108.800 0.091 0.000 3.102 25 G HA2 0.297 4.257 3.960 -0.000 0.000 0.264 25 G HA3 0.297 4.257 3.960 -0.000 0.000 0.264 25 G C 0.714 175.697 174.900 0.138 0.000 0.788 25 G CA 0.343 45.510 45.100 0.111 0.000 2.029 25 G HN 1.212 nan 8.290 nan 0.000 0.608 26 S N -0.957 114.755 115.700 0.020 0.000 2.651 26 S HA -0.003 4.467 4.470 -0.000 0.000 0.246 26 S C 1.977 176.345 174.600 -0.386 0.000 1.039 26 S CA 0.103 58.104 58.200 -0.332 0.000 1.013 26 S CB -0.813 62.285 63.200 -0.169 0.000 0.861 26 S HN 0.756 nan 8.310 nan 0.000 0.485 27 C N 1.036 120.228 119.300 -0.180 0.000 2.403 27 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 27 C C 2.677 177.530 174.990 -0.229 0.000 1.248 27 C CA 0.712 59.600 59.018 -0.217 0.000 1.762 27 C CB -2.033 25.501 27.740 -0.343 0.000 2.014 27 C HN 0.889 nan 8.230 nan 0.000 0.486 28 W N 2.357 123.559 121.300 -0.164 0.000 2.342 28 W HA -0.000 4.660 4.660 0.000 0.000 0.297 28 W C 2.242 178.654 176.519 -0.179 0.000 1.213 28 W CA 1.324 58.547 57.345 -0.205 0.000 1.251 28 W CB -1.507 27.816 29.460 -0.228 0.000 1.136 28 W HN 0.483 nan 8.180 nan 0.000 0.526 29 A N 0.851 123.101 122.820 -0.950 0.000 1.898 29 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 29 A C 1.867 179.124 177.584 -0.544 0.000 1.181 29 A CA 1.376 52.866 52.037 -0.911 0.000 0.620 29 A CB -1.358 16.820 19.000 -1.371 0.000 0.819 29 A HN 0.214 nan 8.150 nan 0.000 0.442 30 F N 0.094 119.752 119.950 -0.487 0.000 2.186 30 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 30 F C 2.959 178.607 175.800 -0.254 0.000 1.090 30 F CA 1.498 59.285 58.000 -0.355 0.000 1.307 30 F CB -0.281 38.502 39.000 -0.362 0.000 1.019 30 F HN 0.291 nan 8.300 nan 0.000 0.489 31 S N -0.706 114.951 115.700 -0.071 0.000 2.368 31 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 31 S C 2.119 176.685 174.600 -0.057 0.000 1.029 31 S CA 2.022 60.184 58.200 -0.064 0.000 0.988 31 S CB -0.578 62.572 63.200 -0.083 0.000 0.838 31 S HN 0.351 nan 8.310 nan 0.000 0.462 32 T N 1.751 116.206 114.554 -0.165 0.000 2.708 32 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 32 T C 1.857 176.512 174.700 -0.074 0.000 1.037 32 T CA 1.517 63.448 62.100 -0.281 0.000 1.146 32 T CB -0.586 67.994 68.868 -0.480 0.000 0.865 32 T HN 0.265 nan 8.240 nan 0.000 0.435 33 V N 1.708 121.542 119.914 -0.133 0.000 2.295 33 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 33 V C 2.895 178.974 176.094 -0.026 0.000 1.049 33 V CA 1.740 63.979 62.300 -0.102 0.000 1.024 33 V CB -1.222 30.463 31.823 -0.230 0.000 0.648 33 V HN 0.539 nan 8.190 nan 0.000 0.447 34 A N -0.040 122.772 122.820 -0.015 0.000 1.883 34 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 34 A C 2.427 180.046 177.584 0.058 0.000 1.186 34 A CA 2.335 54.390 52.037 0.029 0.000 0.624 34 A CB -0.857 18.167 19.000 0.040 0.000 0.822 34 A HN 0.594 nan 8.150 nan 0.000 0.444 35 A N -0.725 122.158 122.820 0.105 0.000 1.902 35 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 35 A C 2.234 179.884 177.584 0.111 0.000 1.181 35 A CA 1.820 53.943 52.037 0.144 0.000 0.623 35 A CB -0.894 18.293 19.000 0.312 0.000 0.818 35 A HN 0.415 nan 8.150 nan 0.000 0.443 36 V N 0.021 120.026 119.914 0.151 0.000 2.358 36 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 36 V C 2.352 178.466 176.094 0.034 0.000 1.047 36 V CA 2.191 64.553 62.300 0.104 0.000 1.035 36 V CB -0.869 31.030 31.823 0.127 0.000 0.658 36 V HN 0.633 nan 8.190 nan 0.000 0.452 37 E N 0.372 120.586 120.200 0.023 0.000 2.110 37 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 37 E C 2.302 178.893 176.600 -0.014 0.000 0.988 37 E CA 1.265 57.669 56.400 0.007 0.000 0.804 37 E CB -0.451 29.257 29.700 0.013 0.000 0.745 37 E HN 0.657 nan 8.360 nan 0.000 0.458 38 G N 1.240 110.018 108.800 -0.036 0.000 2.414 38 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 38 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 38 G C 1.566 176.353 174.900 -0.188 0.000 1.188 38 G CA 0.454 45.480 45.100 -0.124 0.000 0.783 38 G HN 0.165 nan 8.290 nan 0.000 0.537 39 I N 1.488 121.971 120.570 -0.146 0.000 2.361 39 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 39 I C 2.204 178.269 176.117 -0.087 0.000 1.133 39 I CA 1.266 62.482 61.300 -0.140 0.000 1.413 39 I CB -0.437 37.516 38.000 -0.080 0.000 1.073 39 I HN 0.222 nan 8.210 nan 0.000 0.424 40 N N -0.143 118.527 118.700 -0.050 0.000 2.084 40 N HA -0.250 4.490 4.740 -0.000 0.000 0.190 40 N C 1.978 177.473 175.510 -0.026 0.000 1.030 40 N CA 1.455 54.490 53.050 -0.026 0.000 0.849 40 N CB -0.299 38.183 38.487 -0.008 0.000 1.012 40 N HN 0.377 nan 8.380 nan 0.000 0.423 41 Q N 0.395 120.176 119.800 -0.031 0.000 2.079 41 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 41 Q C 2.072 178.062 176.000 -0.017 0.000 0.974 41 Q CA 1.120 56.916 55.803 -0.011 0.000 0.840 41 Q CB -0.207 28.533 28.738 0.004 0.000 0.898 41 Q HN 0.551 nan 8.270 nan 0.000 0.430 42 I N -0.081 120.446 120.570 -0.072 0.000 2.286 42 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 42 I C 2.219 178.320 176.117 -0.027 0.000 1.115 42 I CA 0.738 61.995 61.300 -0.071 0.000 1.392 42 I CB -0.024 37.839 38.000 -0.229 0.000 1.065 42 I HN -0.004 nan 8.210 nan 0.000 0.418 43 V N -0.052 119.841 119.914 -0.034 0.000 2.599 43 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 43 V C 2.350 178.444 176.094 -0.001 0.000 1.046 43 V CA 2.111 64.403 62.300 -0.014 0.000 1.065 43 V CB -0.385 31.426 31.823 -0.019 0.000 0.703 43 V HN 0.603 nan 8.190 nan 0.000 0.464 44 T N -3.800 110.754 114.554 -0.000 0.000 2.990 44 T HA 0.350 4.700 4.350 -0.000 0.000 0.249 44 T C 1.605 176.314 174.700 0.014 0.000 1.039 44 T CA 1.221 63.325 62.100 0.007 0.000 1.036 44 T CB 1.007 69.879 68.868 0.006 0.000 0.994 44 T HN 0.856 nan 8.240 nan 0.000 0.489 45 G N 1.385 110.195 108.800 0.017 0.000 2.217 45 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.246 45 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.246 45 G C -0.387 174.529 174.900 0.026 0.000 0.990 45 G CA 0.067 45.183 45.100 0.027 0.000 0.627 45 G HN 0.597 nan 8.290 nan 0.000 0.522 46 D N 0.600 121.012 120.400 0.020 0.000 2.280 46 D HA 0.479 5.119 4.640 -0.000 0.000 0.243 46 D C -0.035 176.278 176.300 0.021 0.000 1.129 46 D CA -0.263 53.750 54.000 0.021 0.000 0.848 46 D CB 1.826 42.637 40.800 0.017 0.000 1.107 46 D HN 0.230 nan 8.370 nan 0.000 0.471 47 L N 4.248 125.488 121.223 0.028 0.000 2.259 47 L HA 0.393 4.733 4.340 -0.000 0.000 0.288 47 L C -1.019 175.868 176.870 0.028 0.000 1.051 47 L CA -0.205 54.654 54.840 0.030 0.000 0.824 47 L CB 0.156 42.240 42.059 0.043 0.000 1.206 47 L HN 0.238 nan 8.230 nan 0.000 0.429 48 I N 3.266 123.850 120.570 0.022 0.000 2.433 48 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 48 I C 0.240 176.367 176.117 0.017 0.000 1.001 48 I CA -0.451 60.861 61.300 0.021 0.000 1.119 48 I CB 2.015 40.025 38.000 0.018 0.000 1.289 48 I HN 0.512 nan 8.210 nan 0.000 0.438 49 S N 6.394 122.105 115.700 0.017 0.000 2.505 49 S HA 0.560 5.030 4.470 -0.000 0.000 0.276 49 S C -0.317 174.279 174.600 -0.006 0.000 1.274 49 S CA -0.430 57.774 58.200 0.007 0.000 1.053 49 S CB 0.073 63.282 63.200 0.015 0.000 0.919 49 S HN 0.405 nan 8.310 nan 0.000 0.490 50 L N 3.250 124.454 121.223 -0.032 0.000 2.365 50 L HA 0.533 4.873 4.340 -0.000 0.000 0.267 50 L C 0.611 177.422 176.870 -0.098 0.000 1.033 50 L CA -0.886 53.926 54.840 -0.046 0.000 0.802 50 L CB 1.399 43.433 42.059 -0.042 0.000 1.267 50 L HN 0.545 nan 8.230 nan 0.000 0.457 51 S N -0.367 115.276 115.700 -0.095 0.000 2.474 51 S HA 0.133 4.603 4.470 -0.000 0.000 0.276 51 S C 0.517 174.947 174.600 -0.283 0.000 1.227 51 S CA -0.437 57.673 58.200 -0.149 0.000 1.050 51 S CB 0.686 63.822 63.200 -0.105 0.000 0.939 51 S HN 0.616 nan 8.310 nan 0.000 0.490 52 E N 3.111 123.070 120.200 -0.402 0.000 2.190 52 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 52 E C 1.856 178.218 176.600 -0.396 0.000 0.978 52 E CA 0.429 56.472 56.400 -0.595 0.000 0.839 52 E CB -0.089 28.872 29.700 -1.231 0.000 0.787 52 E HN 0.668 nan 8.360 nan 0.000 0.473 53 Q N 0.948 120.633 119.800 -0.192 0.000 2.084 53 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 53 Q C 2.075 177.813 176.000 -0.437 0.000 0.978 53 Q CA 1.820 57.545 55.803 -0.129 0.000 0.844 53 Q CB -0.144 28.651 28.738 0.095 0.000 0.898 53 Q HN 0.341 nan 8.270 nan 0.000 0.426 54 Q N -0.638 118.652 119.800 -0.849 0.000 2.096 54 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 54 Q C 1.969 177.619 176.000 -0.584 0.000 0.982 54 Q CA 1.592 56.762 55.803 -1.055 0.000 0.850 54 Q CB -0.150 28.077 28.738 -0.851 0.000 0.901 54 Q HN 0.481 nan 8.270 nan 0.000 0.422 55 L N -0.408 120.559 121.223 -0.426 0.000 2.046 55 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 55 L C 2.428 179.199 176.870 -0.165 0.000 1.077 55 L CA 0.781 55.427 54.840 -0.324 0.000 0.747 55 L CB -0.467 41.459 42.059 -0.221 0.000 0.896 55 L HN 0.151 nan 8.230 nan 0.000 0.432 56 V N -0.001 119.790 119.914 -0.205 0.000 2.343 56 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 56 V C 2.027 178.122 176.094 0.001 0.000 1.051 56 V CA 1.981 64.272 62.300 -0.017 0.000 1.036 56 V CB -0.479 31.294 31.823 -0.085 0.000 0.654 56 V HN 0.449 nan 8.190 nan 0.000 0.451 57 D N -0.979 119.354 120.400 -0.111 0.000 2.194 57 D HA -0.070 4.570 4.640 -0.000 0.000 0.204 57 D C 1.902 178.111 176.300 -0.151 0.000 0.964 57 D CA 1.371 55.324 54.000 -0.078 0.000 0.846 57 D CB -0.172 40.629 40.800 0.000 0.000 0.962 57 D HN 0.492 nan 8.370 nan 0.000 0.490 58 c N 0.064 118.454 118.600 -0.350 0.000 2.865 58 c HA 0.136 4.706 4.570 -0.000 0.000 0.280 58 c C 1.015 174.773 174.090 -0.553 0.000 1.255 58 c CA -0.254 55.760 56.329 -0.524 0.000 1.705 58 c CB -0.530 41.414 42.510 -0.943 0.000 2.080 58 c HN 0.113 nan 8.230 nan 0.000 0.591 59 T N 2.853 117.147 114.554 -0.434 0.000 3.182 59 T HA 0.084 4.434 4.350 -0.000 0.000 0.274 59 T C 1.483 176.070 174.700 -0.189 0.000 0.997 59 T CA 0.597 62.545 62.100 -0.253 0.000 1.082 59 T CB 0.182 68.963 68.868 -0.145 0.000 1.005 59 T HN 0.722 nan 8.240 nan 0.000 0.688 60 T N 0.211 114.680 114.554 -0.141 0.000 2.822 60 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 60 T C 2.161 176.754 174.700 -0.178 0.000 1.064 60 T CA 0.957 62.979 62.100 -0.130 0.000 1.131 60 T CB -0.203 68.624 68.868 -0.069 0.000 0.858 60 T HN 0.528 nan 8.240 nan 0.000 0.483 61 A N 1.320 124.036 122.820 -0.173 0.000 2.123 61 A HA 0.219 4.539 4.320 -0.000 0.000 0.214 61 A C 1.284 178.687 177.584 -0.302 0.000 1.152 61 A CA 0.018 51.939 52.037 -0.194 0.000 0.728 61 A CB -0.274 18.652 19.000 -0.123 0.000 0.814 61 A HN 0.476 nan 8.150 nan 0.000 0.464 62 N N -0.862 117.610 118.700 -0.381 0.000 2.491 62 N HA 0.406 5.146 4.740 -0.000 0.000 0.279 62 N C -0.631 174.592 175.510 -0.478 0.000 1.236 62 N CA -0.211 52.543 53.050 -0.493 0.000 0.982 62 N CB 0.356 38.280 38.487 -0.938 0.000 1.194 62 N HN 0.267 nan 8.380 nan 0.000 0.582 63 H N -0.595 118.340 119.070 -0.224 0.000 2.481 63 H HA 0.371 4.927 4.556 -0.000 0.000 0.273 63 H C 1.250 176.621 175.328 0.072 0.000 1.145 63 H CA 0.091 56.103 56.048 -0.060 0.000 0.964 63 H CB -0.195 29.533 29.762 -0.057 0.000 1.722 63 H HN 0.823 nan 8.280 nan 0.000 0.573 64 G N 0.269 109.224 108.800 0.259 0.000 2.672 64 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.324 64 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.324 64 G C 1.527 176.665 174.900 0.396 0.000 1.286 64 G CA 0.571 45.889 45.100 0.363 0.000 1.004 64 G HN 0.511 nan 8.290 nan 0.000 0.548 65 c N 1.361 120.090 118.600 0.214 0.000 2.511 65 c HA 0.237 4.807 4.570 -0.000 0.000 0.277 65 c C 2.454 176.640 174.090 0.160 0.000 1.451 65 c CA 1.004 57.433 56.329 0.166 0.000 1.735 65 c CB -1.346 41.215 42.510 0.085 0.000 1.704 65 c HN 0.521 nan 8.230 nan 0.000 0.571 66 R N 0.392 121.001 120.500 0.182 0.000 2.393 66 R HA 0.366 4.706 4.340 -0.000 0.000 0.244 66 R C 0.859 177.212 176.300 0.088 0.000 0.920 66 R CA 0.514 56.678 56.100 0.107 0.000 1.076 66 R CB 0.273 30.619 30.300 0.077 0.000 1.119 66 R HN 0.501 nan 8.270 nan 0.000 0.524 67 G N -0.812 108.119 108.800 0.218 0.000 2.497 67 G HA2 0.251 4.211 3.960 -0.000 0.000 0.686 67 G HA3 0.251 4.211 3.960 -0.000 0.000 0.686 67 G C -0.516 174.237 174.900 -0.245 0.000 1.288 67 G CA -0.821 44.338 45.100 0.098 0.000 0.899 67 G HN 0.431 nan 8.290 nan 0.000 0.608 68 G N -1.898 106.483 108.800 -0.698 0.000 2.313 68 G HA2 0.555 4.515 3.960 -0.000 0.000 0.296 68 G HA3 0.555 4.515 3.960 -0.000 0.000 0.296 68 G C -1.471 172.846 174.900 -0.972 0.000 1.356 68 G CA -0.097 44.334 45.100 -1.115 0.000 0.833 68 G HN 1.197 nan 8.290 nan 0.000 0.552 69 W N -0.574 120.346 121.300 -0.633 0.000 2.655 69 W HA 0.660 5.320 4.660 0.000 0.000 0.358 69 W C 1.412 177.774 176.519 -0.261 0.000 1.100 69 W CA -0.745 56.402 57.345 -0.331 0.000 1.195 69 W CB 1.759 31.056 29.460 -0.270 0.000 1.403 69 W HN 0.506 nan 8.180 nan 0.000 0.589 70 M N 0.760 120.423 119.600 0.104 0.000 2.156 70 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 70 M C 1.485 177.590 176.300 -0.325 0.000 1.067 70 M CA 1.730 56.944 55.300 -0.144 0.000 1.131 70 M CB -0.883 31.629 32.600 -0.146 0.000 1.368 70 M HN 0.496 nan 8.290 nan 0.000 0.416 71 N N 0.024 118.710 118.700 -0.023 0.000 2.061 71 N HA -0.159 4.581 4.740 -0.000 0.000 0.193 71 N C -1.131 174.256 175.510 -0.204 0.000 1.030 71 N CA 1.275 54.305 53.050 -0.035 0.000 0.856 71 N CB -0.975 37.604 38.487 0.153 0.000 1.023 71 N HN 0.238 nan 8.380 nan 0.000 0.424 72 P HA -0.083 nan 4.420 nan 0.000 0.218 72 P C 0.823 178.075 177.300 -0.081 0.000 1.149 72 P CA 1.088 64.135 63.100 -0.089 0.000 0.817 72 P CB 0.030 31.659 31.700 -0.118 0.000 0.785 73 A N -1.262 121.479 122.820 -0.131 0.000 1.897 73 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 73 A C 1.902 179.457 177.584 -0.048 0.000 1.181 73 A CA 1.214 53.228 52.037 -0.038 0.000 0.620 73 A CB -1.704 17.284 19.000 -0.020 0.000 0.821 73 A HN 0.024 nan 8.150 nan 0.000 0.443 74 F N 0.008 119.835 119.950 -0.205 0.000 2.126 74 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 74 F C 2.554 178.176 175.800 -0.296 0.000 1.096 74 F CA 1.684 59.471 58.000 -0.355 0.000 1.255 74 F CB -0.865 37.628 39.000 -0.846 0.000 0.997 74 F HN 0.287 nan 8.300 nan 0.000 0.479 75 Q N -0.014 119.698 119.800 -0.146 0.000 2.084 75 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 75 Q C 2.120 178.185 176.000 0.108 0.000 0.978 75 Q CA 1.711 57.567 55.803 0.088 0.000 0.844 75 Q CB -0.874 27.939 28.738 0.125 0.000 0.898 75 Q HN 0.404 nan 8.270 nan 0.000 0.426 76 F N 0.022 119.969 119.950 -0.005 0.000 2.102 76 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 76 F C 1.696 177.507 175.800 0.019 0.000 1.105 76 F CA 1.485 59.486 58.000 0.003 0.000 1.239 76 F CB -0.372 38.619 39.000 -0.015 0.000 0.991 76 F HN 0.121 nan 8.300 nan 0.000 0.474 77 I N -0.303 120.165 120.570 -0.170 0.000 2.208 77 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 77 I C 2.316 178.310 176.117 -0.204 0.000 1.097 77 I CA 1.275 62.433 61.300 -0.236 0.000 1.363 77 I CB -0.690 37.331 38.000 0.035 0.000 1.051 77 I HN 0.072 nan 8.210 nan 0.000 0.413 78 V N 1.070 120.942 119.914 -0.070 0.000 2.307 78 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 78 V C 2.150 178.193 176.094 -0.086 0.000 1.045 78 V CA 1.965 64.252 62.300 -0.022 0.000 1.024 78 V CB -0.755 31.124 31.823 0.093 0.000 0.651 78 V HN 0.438 nan 8.190 nan 0.000 0.449 79 N N 0.488 119.117 118.700 -0.117 0.000 2.120 79 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 79 N C 1.715 177.103 175.510 -0.203 0.000 1.024 79 N CA 1.381 54.360 53.050 -0.119 0.000 0.852 79 N CB -0.663 37.785 38.487 -0.064 0.000 1.003 79 N HN 0.523 nan 8.380 nan 0.000 0.424 80 N N 0.267 118.710 118.700 -0.428 0.000 2.494 80 N HA -0.073 4.667 4.740 -0.000 0.000 0.182 80 N C 0.523 175.894 175.510 -0.231 0.000 1.076 80 N CA 0.723 53.519 53.050 -0.423 0.000 0.908 80 N CB 0.209 38.164 38.487 -0.886 0.000 0.967 80 N HN 0.265 nan 8.380 nan 0.000 0.449 81 G N -0.180 108.511 108.800 -0.182 0.000 2.143 81 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.248 81 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.248 81 G C 0.301 175.147 174.900 -0.089 0.000 0.991 81 G CA 0.419 45.458 45.100 -0.101 0.000 0.689 81 G HN 0.816 nan 8.290 nan 0.000 0.522 82 G N -1.455 107.268 108.800 -0.129 0.000 2.369 82 G HA2 0.478 4.438 3.960 -0.000 0.000 0.307 82 G HA3 0.478 4.438 3.960 -0.000 0.000 0.307 82 G C -1.119 173.732 174.900 -0.083 0.000 1.327 82 G CA -0.151 44.903 45.100 -0.077 0.000 0.963 82 G HN 1.455 nan 8.290 nan 0.000 0.590 83 I N 0.178 120.739 120.570 -0.015 0.000 2.608 83 I HA 0.474 4.644 4.170 -0.000 0.000 0.295 83 I C 0.109 176.248 176.117 0.036 0.000 1.049 83 I CA -1.117 60.200 61.300 0.029 0.000 1.063 83 I CB 1.717 39.740 38.000 0.038 0.000 1.248 83 I HN 0.659 nan 8.210 nan 0.000 0.424 84 N N 3.269 122.005 118.700 0.060 0.000 2.371 84 N HA 0.120 4.860 4.740 -0.000 0.000 0.243 84 N C -0.337 175.205 175.510 0.054 0.000 1.287 84 N CA -0.021 53.079 53.050 0.083 0.000 0.911 84 N CB 0.880 39.471 38.487 0.174 0.000 1.142 84 N HN 0.685 nan 8.380 nan 0.000 0.451 85 S N -0.122 115.617 115.700 0.064 0.000 2.617 85 S HA 0.053 4.523 4.470 -0.000 0.000 0.269 85 S C 1.042 175.675 174.600 0.055 0.000 1.292 85 S CA -0.526 57.701 58.200 0.044 0.000 1.010 85 S CB 1.698 64.924 63.200 0.043 0.000 0.944 85 S HN 0.649 nan 8.310 nan 0.000 0.536 86 E N 0.907 121.126 120.200 0.031 0.000 2.118 86 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 86 E C 1.494 178.136 176.600 0.069 0.000 0.992 86 E CA 1.787 58.208 56.400 0.035 0.000 0.804 86 E CB -0.285 29.422 29.700 0.013 0.000 0.741 86 E HN 0.780 nan 8.360 nan 0.000 0.458 87 E N -0.803 119.432 120.200 0.058 0.000 2.072 87 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 87 E C 2.163 178.798 176.600 0.059 0.000 0.985 87 E CA 1.856 58.289 56.400 0.055 0.000 0.801 87 E CB -0.577 29.148 29.700 0.041 0.000 0.750 87 E HN 0.521 nan 8.360 nan 0.000 0.452 88 T N -2.543 112.054 114.554 0.071 0.000 3.023 88 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 88 T C 0.319 175.069 174.700 0.083 0.000 1.093 88 T CA 0.564 62.702 62.100 0.063 0.000 1.129 88 T CB -0.099 68.810 68.868 0.068 0.000 0.899 88 T HN 0.066 nan 8.240 nan 0.000 0.491 89 Y N 2.976 123.283 120.300 0.012 0.000 2.535 89 Y HA 0.404 4.954 4.550 -0.000 0.000 0.351 89 Y C -2.754 173.153 175.900 0.012 0.000 1.050 89 Y CA -3.669 54.436 58.100 0.009 0.000 1.168 89 Y CB 1.143 39.610 38.460 0.012 0.000 1.116 89 Y HN 0.070 nan 8.280 nan 0.000 0.654 90 P HA -0.072 nan 4.420 nan 0.000 0.269 90 P C -0.634 176.792 177.300 0.210 0.000 1.217 90 P CA 0.175 63.373 63.100 0.164 0.000 0.783 90 P CB 0.998 32.754 31.700 0.093 0.000 0.898 91 Y N 2.202 122.529 120.300 0.046 0.000 2.402 91 Y HA 0.114 4.664 4.550 -0.000 0.000 0.333 91 Y C 1.593 177.521 175.900 0.048 0.000 1.076 91 Y CA 0.169 58.287 58.100 0.031 0.000 1.299 91 Y CB 0.615 39.097 38.460 0.037 0.000 1.197 91 Y HN 0.307 nan 8.280 nan 0.000 0.517 92 R N 2.981 123.197 120.500 -0.474 0.000 2.279 92 R HA 0.218 4.558 4.340 -0.000 0.000 0.195 92 R C 1.020 176.975 176.300 -0.575 0.000 0.905 92 R CA 0.461 56.339 56.100 -0.369 0.000 1.044 92 R CB 0.495 30.681 30.300 -0.190 0.000 1.056 92 R HN 1.024 nan 8.270 nan 0.000 0.535 93 G N 2.334 110.423 108.800 -1.185 0.000 2.176 93 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 93 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 93 G C -0.289 174.438 174.900 -0.288 0.000 1.024 93 G CA 0.698 45.331 45.100 -0.777 0.000 0.755 93 G HN 0.439 nan 8.290 nan 0.000 0.507 94 Q N -0.968 118.685 119.800 -0.245 0.000 2.527 94 Q HA 0.501 4.841 4.340 -0.000 0.000 0.280 94 Q C -1.595 174.366 176.000 -0.065 0.000 0.977 94 Q CA -1.217 54.523 55.803 -0.105 0.000 0.837 94 Q CB 0.963 29.648 28.738 -0.088 0.000 1.454 94 Q HN 0.013 nan 8.270 nan 0.000 0.387 95 D N 0.535 120.924 120.400 -0.017 0.000 2.449 95 D HA 0.484 5.124 4.640 -0.000 0.000 0.236 95 D C 0.025 176.322 176.300 -0.004 0.000 1.149 95 D CA 1.316 55.319 54.000 0.005 0.000 0.878 95 D CB 1.016 41.829 40.800 0.021 0.000 1.198 95 D HN 0.735 nan 8.370 nan 0.000 0.446 96 G N -0.051 108.754 108.800 0.009 0.000 2.649 96 G HA2 0.518 4.478 3.960 -0.000 0.000 0.290 96 G HA3 0.518 4.478 3.960 -0.000 0.000 0.290 96 G C -0.998 173.917 174.900 0.026 0.000 1.426 96 G CA -0.848 44.262 45.100 0.016 0.000 0.794 96 G HN 0.373 nan 8.290 nan 0.000 0.483 97 I N 0.474 121.061 120.570 0.028 0.000 2.474 97 I HA 0.201 4.371 4.170 -0.000 0.000 0.287 97 I C 1.009 177.166 176.117 0.067 0.000 1.048 97 I CA -0.274 61.044 61.300 0.030 0.000 1.383 97 I CB 1.439 39.450 38.000 0.017 0.000 1.412 97 I HN 0.436 nan 8.210 nan 0.000 0.531 98 c N 7.540 126.175 118.600 0.057 0.000 2.693 98 c HA 0.001 4.571 4.570 -0.000 0.000 0.393 98 c C 0.809 174.977 174.090 0.130 0.000 1.348 98 c CA -0.367 56.019 56.329 0.095 0.000 1.508 98 c CB -1.756 40.774 42.510 0.033 0.000 2.295 98 c HN 0.713 nan 8.230 nan 0.000 0.605 99 N N 3.298 122.115 118.700 0.195 0.000 2.399 99 N HA 0.006 4.746 4.740 -0.000 0.000 0.259 99 N C 1.253 176.840 175.510 0.129 0.000 1.160 99 N CA 0.566 53.670 53.050 0.090 0.000 0.946 99 N CB 1.131 39.567 38.487 -0.085 0.000 1.156 99 N HN 0.918 nan 8.380 nan 0.000 0.489 100 S N 1.497 117.251 115.700 0.091 0.000 2.496 100 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 100 S C 1.570 176.205 174.600 0.059 0.000 0.996 100 S CA 0.623 58.879 58.200 0.092 0.000 0.927 100 S CB -0.003 63.241 63.200 0.073 0.000 0.774 100 S HN 0.456 nan 8.310 nan 0.000 0.524 101 T N 1.552 116.122 114.554 0.026 0.000 2.915 101 T HA 0.072 4.422 4.350 -0.000 0.000 0.269 101 T C 1.534 176.232 174.700 -0.003 0.000 1.071 101 T CA 1.191 63.293 62.100 0.005 0.000 1.132 101 T CB -0.224 68.634 68.868 -0.016 0.000 0.878 101 T HN 0.310 nan 8.240 nan 0.000 0.479 102 V N 1.467 121.372 119.914 -0.016 0.000 3.647 102 V HA 0.250 4.370 4.120 -0.000 0.000 0.279 102 V C 0.718 176.851 176.094 0.065 0.000 1.314 102 V CA -0.273 62.010 62.300 -0.028 0.000 1.125 102 V CB -0.596 31.122 31.823 -0.175 0.000 0.907 102 V HN 0.443 nan 8.190 nan 0.000 0.434 103 N N 1.784 120.551 118.700 0.110 0.000 2.411 103 N HA 0.208 4.947 4.740 -0.000 0.000 0.265 103 N C -0.171 175.395 175.510 0.094 0.000 1.266 103 N CA 0.830 53.968 53.050 0.146 0.000 0.889 103 N CB 0.428 38.996 38.487 0.134 0.000 1.069 103 N HN 0.427 nan 8.380 nan 0.000 0.476 104 A N 4.878 127.757 122.820 0.098 0.000 3.200 104 A HA 0.260 4.580 4.320 -0.000 0.000 0.274 104 A C -2.663 174.956 177.584 0.057 0.000 1.220 104 A CA -0.927 51.147 52.037 0.062 0.000 0.904 104 A CB 0.653 19.685 19.000 0.053 0.000 1.415 104 A HN 0.511 nan 8.150 nan 0.000 0.630 105 P HA 0.140 nan 4.420 nan 0.000 0.262 105 P C 0.985 178.297 177.300 0.020 0.000 1.182 105 P CA 0.513 63.628 63.100 0.025 0.000 0.761 105 P CB 1.131 32.828 31.700 -0.005 0.000 0.795 106 V N 1.481 121.408 119.914 0.022 0.000 3.570 106 V HA 0.214 4.334 4.120 -0.000 0.000 0.257 106 V C 0.552 176.654 176.094 0.012 0.000 1.272 106 V CA 0.364 62.675 62.300 0.018 0.000 1.079 106 V CB 0.384 32.221 31.823 0.023 0.000 0.829 106 V HN 0.188 nan 8.190 nan 0.000 0.454 107 V N 2.163 122.083 119.914 0.011 0.000 2.577 107 V HA 0.773 4.893 4.120 -0.000 0.000 0.303 107 V C -0.248 175.848 176.094 0.004 0.000 1.042 107 V CA 0.401 62.706 62.300 0.008 0.000 0.872 107 V CB 1.896 33.726 31.823 0.012 0.000 0.998 107 V HN 0.649 nan 8.190 nan 0.000 0.423 108 S N 5.595 121.295 115.700 0.001 0.000 2.599 108 S HA 0.917 5.387 4.470 -0.000 0.000 0.294 108 S C -0.776 173.827 174.600 0.006 0.000 1.094 108 S CA -0.747 57.451 58.200 -0.004 0.000 0.931 108 S CB 2.227 65.419 63.200 -0.013 0.000 1.093 108 S HN 0.866 nan 8.310 nan 0.000 0.488 109 I N -1.455 119.121 120.570 0.011 0.000 2.934 109 I HA 0.588 4.758 4.170 -0.000 0.000 0.306 109 I C -0.483 175.644 176.117 0.017 0.000 1.110 109 I CA -1.021 60.289 61.300 0.018 0.000 1.019 109 I CB 2.065 40.087 38.000 0.036 0.000 1.227 109 I HN 0.515 nan 8.210 nan 0.000 0.434 110 D N 1.266 121.673 120.400 0.011 0.000 2.277 110 D HA 0.107 4.747 4.640 -0.000 0.000 0.209 110 D C 0.719 177.024 176.300 0.009 0.000 0.970 110 D CA 0.909 54.911 54.000 0.005 0.000 0.874 110 D CB 0.831 41.627 40.800 -0.007 0.000 0.982 110 D HN 0.567 nan 8.370 nan 0.000 0.504 111 S N -1.625 114.083 115.700 0.014 0.000 2.714 111 S HA 0.457 4.927 4.470 -0.000 0.000 0.280 111 S C -2.113 172.504 174.600 0.029 0.000 1.200 111 S CA -0.829 57.368 58.200 -0.005 0.000 0.900 111 S CB 0.628 63.751 63.200 -0.128 0.000 1.235 111 S HN 0.159 nan 8.310 nan 0.000 0.512 112 Y N -0.273 119.892 120.300 -0.225 0.000 2.592 112 Y HA 0.854 5.404 4.550 -0.000 0.000 0.334 112 Y C -1.143 174.513 175.900 -0.406 0.000 1.136 112 Y CA -0.820 57.025 58.100 -0.425 0.000 1.042 112 Y CB 0.768 38.889 38.460 -0.565 0.000 1.325 112 Y HN 0.624 nan 8.280 nan 0.000 0.457 113 E N 1.096 120.940 120.200 -0.593 0.000 2.367 113 E HA 0.396 4.746 4.350 -0.000 0.000 0.273 113 E C -1.536 174.714 176.600 -0.583 0.000 0.903 113 E CA -1.280 54.755 56.400 -0.609 0.000 0.764 113 E CB 2.431 31.760 29.700 -0.618 0.000 1.252 113 E HN 0.743 nan 8.360 nan 0.000 0.446 114 N N 0.238 118.788 118.700 -0.250 0.000 2.498 114 N HA 0.295 5.035 4.740 -0.000 0.000 0.287 114 N C -1.020 174.490 175.510 -0.000 0.000 1.097 114 N CA -0.498 52.509 53.050 -0.072 0.000 0.973 114 N CB 1.459 39.954 38.487 0.012 0.000 1.153 114 N HN 0.035 nan 8.380 nan 0.000 0.472 115 V N 3.309 123.284 119.914 0.102 0.000 2.498 115 V HA 0.219 4.339 4.120 -0.000 0.000 0.279 115 V C -1.969 174.178 176.094 0.089 0.000 1.048 115 V CA -1.569 60.830 62.300 0.166 0.000 0.967 115 V CB 0.966 32.902 31.823 0.188 0.000 0.988 115 V HN 0.620 nan 8.190 nan 0.000 0.473 116 P HA 0.050 nan 4.420 nan 0.000 0.258 116 P C 0.170 177.503 177.300 0.054 0.000 1.187 116 P CA 0.311 63.449 63.100 0.063 0.000 0.767 116 P CB 0.200 31.938 31.700 0.063 0.000 0.770 117 S N 2.973 118.701 115.700 0.047 0.000 2.606 117 S HA 0.077 4.547 4.470 -0.000 0.000 0.257 117 S C 0.148 174.806 174.600 0.097 0.000 1.327 117 S CA -0.199 58.000 58.200 -0.002 0.000 0.984 117 S CB -0.364 62.798 63.200 -0.063 0.000 0.941 117 S HN 0.606 nan 8.310 nan 0.000 0.576 118 H N -0.806 118.238 119.070 -0.044 0.000 2.741 118 H HA -0.114 4.442 4.556 -0.000 0.000 0.305 118 H C -0.326 175.008 175.328 0.010 0.000 1.169 118 H CA 1.173 57.210 56.048 -0.018 0.000 1.144 118 H CB -1.954 27.793 29.762 -0.025 0.000 1.397 118 H HN 0.617 nan 8.280 nan 0.000 0.409 119 N N 0.240 118.988 118.700 0.080 0.000 2.699 119 N HA 0.045 4.785 4.740 -0.000 0.000 0.271 119 N C 0.438 176.006 175.510 0.096 0.000 1.216 119 N CA -0.295 52.806 53.050 0.085 0.000 0.844 119 N CB 1.029 39.562 38.487 0.077 0.000 1.462 119 N HN 0.404 nan 8.380 nan 0.000 0.555 120 E N 0.765 121.046 120.200 0.134 0.000 2.204 120 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 120 E C 0.860 177.590 176.600 0.216 0.000 0.990 120 E CA 0.913 57.463 56.400 0.251 0.000 0.821 120 E CB 0.425 30.298 29.700 0.289 0.000 0.750 120 E HN 0.554 nan 8.360 nan 0.000 0.477 121 Q N 0.131 119.993 119.800 0.104 0.000 2.119 121 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 121 Q C 2.292 178.336 176.000 0.074 0.000 0.972 121 Q CA 0.909 56.744 55.803 0.053 0.000 0.847 121 Q CB -0.176 28.578 28.738 0.027 0.000 0.903 121 Q HN 0.117 nan 8.270 nan 0.000 0.433 122 S N 1.295 117.045 115.700 0.083 0.000 2.368 122 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 122 S C 1.893 176.553 174.600 0.100 0.000 1.029 122 S CA 0.813 59.061 58.200 0.081 0.000 0.988 122 S CB -0.268 62.977 63.200 0.075 0.000 0.838 122 S HN 0.235 nan 8.310 nan 0.000 0.462 123 L N 2.011 123.300 121.223 0.111 0.000 2.083 123 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 123 L C 2.348 179.341 176.870 0.205 0.000 1.083 123 L CA 1.811 56.699 54.840 0.080 0.000 0.752 123 L CB -0.832 41.176 42.059 -0.084 0.000 0.899 123 L HN 0.309 nan 8.230 nan 0.000 0.433 124 Q N -0.523 119.475 119.800 0.330 0.000 2.084 124 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 124 Q C 2.328 178.429 176.000 0.169 0.000 0.978 124 Q CA 1.831 57.762 55.803 0.213 0.000 0.844 124 Q CB -0.148 28.491 28.738 -0.165 0.000 0.898 124 Q HN 0.540 nan 8.270 nan 0.000 0.426 125 K N -0.288 120.182 120.400 0.117 0.000 2.057 125 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 125 K C 1.872 178.532 176.600 0.100 0.000 1.049 125 K CA 1.159 57.507 56.287 0.102 0.000 0.931 125 K CB -0.133 32.406 32.500 0.065 0.000 0.714 125 K HN 0.249 nan 8.250 nan 0.000 0.440 126 A N 0.659 123.523 122.820 0.073 0.000 1.898 126 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 126 A C 2.211 179.830 177.584 0.058 0.000 1.181 126 A CA 1.385 53.396 52.037 -0.044 0.000 0.620 126 A CB -0.517 18.452 19.000 -0.052 0.000 0.819 126 A HN 0.160 nan 8.150 nan 0.000 0.442 127 V N -0.022 120.034 119.914 0.237 0.000 2.515 127 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 127 V C 2.913 179.339 176.094 0.554 0.000 1.058 127 V CA 1.647 64.197 62.300 0.417 0.000 1.064 127 V CB -1.089 31.096 31.823 0.604 0.000 0.675 127 V HN 0.592 nan 8.190 nan 0.000 0.461 128 A N 0.124 123.223 122.820 0.465 0.000 2.121 128 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 128 A C 1.939 179.769 177.584 0.411 0.000 1.154 128 A CA 2.055 54.316 52.037 0.373 0.000 0.679 128 A CB -0.569 18.610 19.000 0.298 0.000 0.795 128 A HN 0.681 nan 8.150 nan 0.000 0.458 129 N N -1.263 117.646 118.700 0.348 0.000 2.414 129 N HA 0.119 4.859 4.740 -0.000 0.000 0.177 129 N C 0.211 175.785 175.510 0.108 0.000 1.062 129 N CA 0.682 53.883 53.050 0.251 0.000 0.890 129 N CB 0.289 38.786 38.487 0.018 0.000 1.070 129 N HN 0.764 nan 8.380 nan 0.000 0.454 130 Q N -1.299 118.506 119.800 0.008 0.000 2.848 130 Q HA 0.331 4.671 4.340 -0.000 0.000 0.288 130 Q C -3.344 172.490 176.000 -0.277 0.000 0.907 130 Q CA -1.640 53.839 55.803 -0.539 0.000 0.792 130 Q CB 1.313 29.806 28.738 -0.408 0.000 1.534 130 Q HN -0.232 nan 8.270 nan 0.000 0.419 131 P HA 0.145 nan 4.420 nan 0.000 0.268 131 P C -0.902 176.433 177.300 0.057 0.000 1.205 131 P CA -0.121 62.968 63.100 -0.018 0.000 0.771 131 P CB 0.696 32.383 31.700 -0.022 0.000 0.858 132 V N 2.712 122.706 119.914 0.133 0.000 2.540 132 V HA 0.266 4.386 4.120 -0.000 0.000 0.302 132 V C 0.240 176.429 176.094 0.158 0.000 1.035 132 V CA -0.504 61.893 62.300 0.162 0.000 0.873 132 V CB 1.898 33.807 31.823 0.142 0.000 0.992 132 V HN 0.424 nan 8.190 nan 0.000 0.428 133 S N 3.366 119.199 115.700 0.221 0.000 2.528 133 S HA 0.613 5.083 4.470 -0.000 0.000 0.277 133 S C -0.132 174.558 174.600 0.150 0.000 1.297 133 S CA -0.400 57.915 58.200 0.191 0.000 1.052 133 S CB 1.108 64.485 63.200 0.295 0.000 0.917 133 S HN 0.930 nan 8.310 nan 0.000 0.492 134 V N 0.729 120.690 119.914 0.079 0.000 3.159 134 V HA 0.927 5.047 4.120 -0.000 0.000 0.308 134 V C -0.355 175.760 176.094 0.035 0.000 1.190 134 V CA -1.090 61.249 62.300 0.064 0.000 1.037 134 V CB 1.757 33.571 31.823 -0.015 0.000 1.060 134 V HN 0.797 nan 8.190 nan 0.000 0.437 135 T N 0.474 115.077 114.554 0.081 0.000 2.855 135 T HA 0.857 5.207 4.350 -0.000 0.000 0.281 135 T C -0.583 174.136 174.700 0.031 0.000 1.007 135 T CA -0.627 61.498 62.100 0.042 0.000 1.009 135 T CB 1.555 70.508 68.868 0.141 0.000 0.983 135 T HN 0.893 nan 8.240 nan 0.000 0.455 136 M N 1.609 121.194 119.600 -0.025 0.000 2.618 136 M HA 0.376 4.856 4.480 -0.000 0.000 0.281 136 M C -1.468 174.759 176.300 -0.122 0.000 1.267 136 M CA -0.821 54.451 55.300 -0.047 0.000 0.845 136 M CB 2.613 35.183 32.600 -0.050 0.000 1.732 136 M HN 0.744 nan 8.290 nan 0.000 0.461 137 D N 1.108 121.432 120.400 -0.127 0.000 2.393 137 D HA 0.487 5.127 4.640 -0.000 0.000 0.232 137 D C -0.153 175.902 176.300 -0.409 0.000 1.192 137 D CA 0.107 54.015 54.000 -0.153 0.000 0.882 137 D CB 0.897 41.681 40.800 -0.027 0.000 1.038 137 D HN 0.637 nan 8.370 nan 0.000 0.499 138 A N 3.288 125.778 122.820 -0.550 0.000 2.574 138 A HA 0.507 4.827 4.320 -0.000 0.000 0.283 138 A C 1.429 178.848 177.584 -0.274 0.000 1.270 138 A CA 0.127 51.616 52.037 -0.913 0.000 0.945 138 A CB 0.259 18.475 19.000 -1.307 0.000 1.127 138 A HN 0.568 nan 8.150 nan 0.000 0.522 139 A N -0.302 122.439 122.820 -0.132 0.000 2.123 139 A HA 0.458 4.778 4.320 -0.000 0.000 0.214 139 A C 1.410 179.017 177.584 0.039 0.000 1.152 139 A CA 0.801 52.819 52.037 -0.031 0.000 0.728 139 A CB -0.347 18.640 19.000 -0.022 0.000 0.814 139 A HN 0.706 nan 8.150 nan 0.000 0.464 140 G N -1.554 107.298 108.800 0.086 0.000 2.507 140 G HA2 0.374 4.334 3.960 -0.000 0.000 0.271 140 G HA3 0.374 4.334 3.960 -0.000 0.000 0.271 140 G C 0.617 175.647 174.900 0.216 0.000 1.189 140 G CA -0.549 44.644 45.100 0.154 0.000 0.859 140 G HN 0.330 nan 8.290 nan 0.000 0.542 141 R N -0.243 120.370 120.500 0.190 0.000 2.092 141 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 141 R C 1.836 178.299 176.300 0.270 0.000 1.119 141 R CA 1.444 57.661 56.100 0.196 0.000 0.970 141 R CB -0.035 30.349 30.300 0.138 0.000 0.864 141 R HN 0.570 nan 8.270 nan 0.000 0.440 142 D N -0.019 120.574 120.400 0.323 0.000 2.092 142 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 142 D C 1.484 178.093 176.300 0.515 0.000 0.994 142 D CA 1.179 55.447 54.000 0.447 0.000 0.828 142 D CB -0.278 40.834 40.800 0.521 0.000 0.963 142 D HN 0.076 nan 8.370 nan 0.000 0.450 143 F N 1.486 121.587 119.950 0.252 0.000 2.075 143 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 143 F C 2.381 178.347 175.800 0.277 0.000 1.113 143 F CA 1.539 59.471 58.000 -0.113 0.000 1.218 143 F CB -0.294 38.639 39.000 -0.110 0.000 0.984 143 F HN -0.053 nan 8.300 nan 0.000 0.472 144 Q N -0.102 120.111 119.800 0.687 0.000 2.170 144 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 144 Q C 1.859 178.227 176.000 0.612 0.000 0.976 144 Q CA 1.247 57.492 55.803 0.737 0.000 0.858 144 Q CB -0.206 28.760 28.738 0.381 0.000 0.907 144 Q HN 0.461 nan 8.270 nan 0.000 0.433 145 L N 0.162 121.600 121.223 0.358 0.000 2.628 145 L HA 0.134 4.474 4.340 -0.000 0.000 0.229 145 L C 0.334 177.252 176.870 0.080 0.000 1.137 145 L CA -0.482 54.477 54.840 0.199 0.000 0.909 145 L CB -0.278 41.870 42.059 0.148 0.000 1.137 145 L HN 0.215 nan 8.230 nan 0.000 0.470 146 Y N 1.420 121.669 120.300 -0.085 0.000 2.610 146 Y HA -0.056 4.494 4.550 0.000 0.000 0.332 146 Y C 1.248 176.852 175.900 -0.492 0.000 1.201 146 Y CA 0.567 58.498 58.100 -0.282 0.000 1.465 146 Y CB 0.473 38.622 38.460 -0.517 0.000 1.283 146 Y HN 0.007 nan 8.280 nan 0.000 0.563 147 R N 2.340 122.187 120.500 -1.088 0.000 2.197 147 R HA 0.225 4.565 4.340 -0.000 0.000 0.188 147 R C -0.314 175.322 176.300 -1.107 0.000 1.015 147 R CA 0.770 56.323 56.100 -0.912 0.000 1.132 147 R CB 0.309 30.331 30.300 -0.463 0.000 1.134 147 R HN 0.723 nan 8.270 nan 0.000 0.560 148 S N -1.341 113.719 115.700 -1.068 0.000 2.643 148 S HA 0.669 5.139 4.470 -0.000 0.000 0.270 148 S C -0.122 174.308 174.600 -0.283 0.000 1.166 148 S CA -0.271 57.555 58.200 -0.623 0.000 0.815 148 S CB 1.867 64.873 63.200 -0.323 0.000 1.139 148 S HN 0.538 nan 8.310 nan 0.000 0.472 149 G N 0.267 109.021 108.800 -0.076 0.000 2.698 149 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.225 149 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.225 149 G C -0.815 174.161 174.900 0.128 0.000 1.345 149 G CA -0.433 44.671 45.100 0.005 0.000 0.871 149 G HN 1.279 nan 8.290 nan 0.000 0.540 150 I N 0.537 121.149 120.570 0.070 0.000 2.337 150 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 150 I C 0.551 176.782 176.117 0.190 0.000 1.046 150 I CA -0.384 60.972 61.300 0.093 0.000 1.324 150 I CB 0.832 38.880 38.000 0.079 0.000 1.409 150 I HN 0.450 nan 8.210 nan 0.000 0.494 151 F N 6.893 126.864 119.950 0.034 0.000 2.533 151 F HA 0.079 4.606 4.527 -0.000 0.000 0.378 151 F C 1.259 177.098 175.800 0.065 0.000 1.070 151 F CA -0.009 58.000 58.000 0.016 0.000 1.172 151 F CB 0.535 39.401 39.000 -0.224 0.000 1.085 151 F HN 0.553 nan 8.300 nan 0.000 0.552 152 T N 2.112 116.360 114.554 -0.509 0.000 3.170 152 T HA 0.374 4.724 4.350 -0.000 0.000 0.288 152 T C 0.857 175.195 174.700 -0.604 0.000 0.992 152 T CA 0.035 61.888 62.100 -0.411 0.000 0.909 152 T CB -0.577 68.197 68.868 -0.157 0.000 1.133 152 T HN 0.679 nan 8.240 nan 0.000 0.530 153 G N 1.252 109.305 108.800 -1.245 0.000 2.647 153 G HA2 0.384 4.344 3.960 -0.000 0.000 0.271 153 G HA3 0.384 4.344 3.960 -0.000 0.000 0.271 153 G C -0.247 174.438 174.900 -0.358 0.000 1.300 153 G CA -0.476 44.190 45.100 -0.722 0.000 0.997 153 G HN 0.393 nan 8.290 nan 0.000 0.533 154 S N -1.363 114.332 115.700 -0.009 0.000 2.523 154 S HA 0.488 4.958 4.470 -0.000 0.000 0.275 154 S C -0.006 174.738 174.600 0.240 0.000 1.281 154 S CA -0.125 58.133 58.200 0.096 0.000 1.050 154 S CB -0.863 62.392 63.200 0.092 0.000 0.937 154 S HN 1.394 nan 8.310 nan 0.000 0.492 155 c N 4.501 123.229 118.600 0.213 0.000 3.302 155 c HA 0.576 5.146 4.570 -0.000 0.000 0.347 155 c C -0.279 173.906 174.090 0.158 0.000 1.218 155 c CA -1.223 55.250 56.329 0.240 0.000 1.234 155 c CB 0.522 43.268 42.510 0.394 0.000 1.551 155 c HN 0.835 nan 8.230 nan 0.000 0.501 156 N N -0.102 118.670 118.700 0.119 0.000 2.531 156 N HA 0.547 5.287 4.740 -0.000 0.000 0.301 156 N C 0.643 176.204 175.510 0.086 0.000 1.310 156 N CA 0.061 53.166 53.050 0.092 0.000 0.949 156 N CB 1.022 39.553 38.487 0.073 0.000 1.111 156 N HN 0.973 nan 8.380 nan 0.000 0.565 157 I N -1.964 118.651 120.570 0.075 0.000 4.025 157 I HA 0.318 4.488 4.170 -0.000 0.000 0.336 157 I C -0.174 175.993 176.117 0.084 0.000 1.390 157 I CA -0.406 60.936 61.300 0.071 0.000 1.099 157 I CB 0.365 38.402 38.000 0.063 0.000 1.049 157 I HN -0.025 nan 8.210 nan 0.000 0.394 158 S N 2.741 118.487 115.700 0.078 0.000 2.552 158 S HA 0.353 4.823 4.470 -0.000 0.000 0.289 158 S C 0.735 175.386 174.600 0.085 0.000 1.304 158 S CA -0.015 58.240 58.200 0.091 0.000 1.063 158 S CB 1.037 64.270 63.200 0.056 0.000 0.848 158 S HN 0.519 nan 8.310 nan 0.000 0.499 159 A N 3.377 126.284 122.820 0.144 0.000 3.004 159 A HA 0.234 4.554 4.320 -0.000 0.000 0.286 159 A C 1.113 178.647 177.584 -0.082 0.000 1.632 159 A CA -0.769 51.325 52.037 0.095 0.000 1.339 159 A CB -0.837 18.335 19.000 0.287 0.000 1.136 159 A HN 0.930 nan 8.150 nan 0.000 0.577 160 N N 0.326 118.983 118.700 -0.071 0.000 2.184 160 N HA 0.079 4.819 4.740 -0.000 0.000 0.206 160 N C -0.267 175.221 175.510 -0.037 0.000 1.151 160 N CA -0.176 52.821 53.050 -0.088 0.000 0.878 160 N CB 0.324 38.781 38.487 -0.050 0.000 1.014 160 N HN 0.610 nan 8.380 nan 0.000 0.512 161 H N 0.614 119.564 119.070 -0.200 0.000 2.954 161 H HA 0.594 5.150 4.556 -0.000 0.000 0.361 161 H C -1.676 173.536 175.328 -0.194 0.000 1.122 161 H CA -0.468 55.459 56.048 -0.201 0.000 1.217 161 H CB 2.091 31.690 29.762 -0.272 0.000 1.776 161 H HN 0.215 nan 8.280 nan 0.000 0.533 162 A N 4.395 126.826 122.820 -0.648 0.000 2.304 162 A HA 0.719 5.039 4.320 -0.000 0.000 0.323 162 A C -1.372 175.913 177.584 -0.499 0.000 1.195 162 A CA -0.358 51.429 52.037 -0.416 0.000 0.826 162 A CB 0.342 19.195 19.000 -0.244 0.000 1.184 162 A HN 0.486 nan 8.150 nan 0.000 0.496 163 L N 0.317 121.390 121.223 -0.249 0.000 2.251 163 L HA 0.736 5.076 4.340 -0.000 0.000 0.244 163 L C -0.154 176.682 176.870 -0.056 0.000 1.095 163 L CA -0.429 54.303 54.840 -0.179 0.000 0.910 163 L CB 2.167 44.158 42.059 -0.112 0.000 1.516 163 L HN 0.567 nan 8.230 nan 0.000 0.429 164 T N 0.197 114.747 114.554 -0.008 0.000 2.890 164 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 164 T C -0.814 173.962 174.700 0.127 0.000 0.993 164 T CA -0.446 61.692 62.100 0.064 0.000 0.979 164 T CB 1.437 70.348 68.868 0.072 0.000 0.967 164 T HN 0.206 nan 8.240 nan 0.000 0.441 165 V N 4.418 124.412 119.914 0.134 0.000 2.439 165 V HA 0.102 4.222 4.120 -0.000 0.000 0.271 165 V C 1.414 177.685 176.094 0.296 0.000 1.040 165 V CA -0.030 62.395 62.300 0.208 0.000 1.002 165 V CB 0.738 32.633 31.823 0.120 0.000 1.000 165 V HN 0.874 nan 8.190 nan 0.000 0.477 166 V N 2.100 122.232 119.914 0.363 0.000 3.483 166 V HA 0.813 4.933 4.120 -0.000 0.000 0.301 166 V C 0.688 177.044 176.094 0.436 0.000 1.389 166 V CA 0.636 63.189 62.300 0.421 0.000 1.101 166 V CB -0.371 31.687 31.823 0.392 0.000 0.971 166 V HN 1.065 nan 8.190 nan 0.000 0.434 167 G N -0.028 109.013 108.800 0.402 0.000 2.327 167 G HA2 0.483 4.443 3.960 -0.000 0.000 0.291 167 G HA3 0.483 4.443 3.960 -0.000 0.000 0.291 167 G C -1.549 173.572 174.900 0.369 0.000 1.290 167 G CA -0.084 45.149 45.100 0.221 0.000 0.857 167 G HN 1.235 nan 8.290 nan 0.000 0.520 168 Y N -2.341 118.017 120.300 0.096 0.000 2.641 168 Y HA 0.860 5.410 4.550 -0.000 0.000 0.333 168 Y C 0.152 175.824 175.900 -0.381 0.000 1.174 168 Y CA -0.516 57.519 58.100 -0.108 0.000 1.057 168 Y CB 1.068 39.381 38.460 -0.245 0.000 1.322 168 Y HN 1.931 nan 8.280 nan 0.000 0.457 169 G N -0.060 108.295 108.800 -0.742 0.000 2.570 169 G HA2 0.594 4.554 3.960 -0.000 0.000 0.310 169 G HA3 0.594 4.554 3.960 -0.000 0.000 0.310 169 G C -1.761 172.386 174.900 -1.255 0.000 1.266 169 G CA -0.651 43.938 45.100 -0.852 0.000 0.825 169 G HN 0.781 nan 8.290 nan 0.000 0.483 170 T N -0.024 114.148 114.554 -0.637 0.000 2.909 170 T HA 0.686 5.036 4.350 -0.000 0.000 0.299 170 T C -1.322 173.481 174.700 0.171 0.000 1.073 170 T CA -0.506 61.447 62.100 -0.245 0.000 0.999 170 T CB 2.298 71.077 68.868 -0.148 0.000 1.098 170 T HN 0.769 nan 8.240 nan 0.000 0.477 171 E N 1.833 122.193 120.200 0.267 0.000 2.347 171 E HA 0.312 4.662 4.350 -0.000 0.000 0.285 171 E C -0.730 175.944 176.600 0.124 0.000 0.925 171 E CA -0.658 55.873 56.400 0.218 0.000 0.779 171 E CB 0.776 30.637 29.700 0.268 0.000 1.233 171 E HN 0.622 nan 8.360 nan 0.000 0.414 172 N N 3.848 122.589 118.700 0.069 0.000 2.740 172 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 172 N C -0.526 175.006 175.510 0.036 0.000 1.062 172 N CA 1.607 54.682 53.050 0.042 0.000 0.704 172 N CB -0.907 37.603 38.487 0.038 0.000 0.968 172 N HN 0.962 nan 8.380 nan 0.000 0.547 173 D N -1.035 119.382 120.400 0.029 0.000 3.012 173 D HA -0.193 4.447 4.640 -0.000 0.000 0.222 173 D C -0.293 176.015 176.300 0.013 0.000 1.167 173 D CA 1.630 55.636 54.000 0.011 0.000 0.854 173 D CB -0.502 40.301 40.800 0.005 0.000 1.107 173 D HN 0.617 nan 8.370 nan 0.000 0.421 174 K N 0.526 120.952 120.400 0.042 0.000 2.426 174 K HA 0.293 4.613 4.320 -0.000 0.000 0.254 174 K C -0.980 175.657 176.600 0.061 0.000 0.936 174 K CA -0.884 55.434 56.287 0.052 0.000 0.801 174 K CB 0.968 33.518 32.500 0.084 0.000 1.139 174 K HN -0.050 nan 8.250 nan 0.000 0.424 175 D N 3.153 123.527 120.400 -0.042 0.000 2.339 175 D HA 0.296 4.936 4.640 -0.000 0.000 0.245 175 D C -0.267 175.975 176.300 -0.097 0.000 1.115 175 D CA 0.322 54.201 54.000 -0.202 0.000 0.917 175 D CB 0.577 41.204 40.800 -0.288 0.000 1.192 175 D HN 0.327 nan 8.370 nan 0.000 0.428 176 F N -2.036 117.808 119.950 -0.178 0.000 2.686 176 F HA 0.656 5.183 4.527 0.000 0.000 0.311 176 F C -1.807 173.905 175.800 -0.145 0.000 1.128 176 F CA -1.582 56.347 58.000 -0.118 0.000 0.946 176 F CB 0.799 39.812 39.000 0.023 0.000 1.336 176 F HN 0.193 nan 8.300 nan 0.000 0.457 177 W N 2.035 123.601 121.300 0.442 0.000 2.606 177 W HA 0.740 5.400 4.660 -0.000 0.000 0.332 177 W C -0.855 175.913 176.519 0.415 0.000 1.052 177 W CA -0.837 56.724 57.345 0.360 0.000 1.223 177 W CB 1.927 31.534 29.460 0.246 0.000 1.383 177 W HN 0.366 nan 8.180 nan 0.000 0.524 178 I N 4.327 125.277 120.570 0.633 0.000 2.291 178 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 178 I C -0.461 175.913 176.117 0.429 0.000 1.050 178 I CA -0.710 60.858 61.300 0.447 0.000 1.245 178 I CB 0.074 38.270 38.000 0.326 0.000 1.405 178 I HN -0.009 nan 8.210 nan 0.000 0.478 179 V N 6.445 126.592 119.914 0.389 0.000 2.398 179 V HA 0.288 4.408 4.120 -0.000 0.000 0.286 179 V C 0.215 176.492 176.094 0.306 0.000 1.026 179 V CA -0.918 61.568 62.300 0.309 0.000 0.868 179 V CB 1.599 33.547 31.823 0.207 0.000 0.982 179 V HN 0.619 nan 8.190 nan 0.000 0.443 180 K N 4.038 124.555 120.400 0.195 0.000 2.276 180 K HA 0.292 4.612 4.320 -0.000 0.000 0.285 180 K C -0.332 176.139 176.600 -0.214 0.000 1.062 180 K CA -0.348 55.839 56.287 -0.167 0.000 0.918 180 K CB 0.580 33.033 32.500 -0.078 0.000 1.055 180 K HN 0.721 nan 8.250 nan 0.000 0.477 181 N N 0.867 119.376 118.700 -0.318 0.000 2.485 181 N HA 0.190 4.930 4.740 -0.000 0.000 0.280 181 N C -0.777 174.480 175.510 -0.422 0.000 1.205 181 N CA -0.525 52.273 53.050 -0.421 0.000 0.959 181 N CB 1.636 39.738 38.487 -0.641 0.000 1.206 181 N HN 0.548 nan 8.380 nan 0.000 0.545 182 S N 0.114 115.498 115.700 -0.528 0.000 2.525 182 S HA 0.269 4.739 4.470 -0.000 0.000 0.242 182 S C -0.364 174.067 174.600 -0.281 0.000 1.164 182 S CA -0.674 57.236 58.200 -0.484 0.000 1.154 182 S CB -0.503 62.230 63.200 -0.778 0.000 0.875 182 S HN 0.530 nan 8.310 nan 0.000 0.482 183 W N 2.027 123.122 121.300 -0.342 0.000 2.926 183 W HA 0.595 5.255 4.660 -0.000 0.000 0.419 183 W C 1.093 177.537 176.519 -0.124 0.000 0.993 183 W CA -0.453 56.716 57.345 -0.295 0.000 2.025 183 W CB -0.388 28.789 29.460 -0.472 0.000 1.152 183 W HN 0.762 nan 8.180 nan 0.000 0.659 184 G N 0.771 109.618 108.800 0.078 0.000 2.712 184 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.683 184 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.683 184 G C 0.620 175.602 174.900 0.136 0.000 1.320 184 G CA -0.396 44.756 45.100 0.086 0.000 0.847 184 G HN 0.116 nan 8.290 nan 0.000 0.553 185 K N -0.025 120.443 120.400 0.113 0.000 2.366 185 K HA 0.017 4.337 4.320 -0.000 0.000 0.198 185 K C 1.905 178.589 176.600 0.140 0.000 1.044 185 K CA 0.943 57.305 56.287 0.125 0.000 0.973 185 K CB -0.056 32.503 32.500 0.098 0.000 0.767 185 K HN 0.368 nan 8.250 nan 0.000 0.475 186 N N -0.295 118.492 118.700 0.146 0.000 2.515 186 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 186 N C -0.283 175.334 175.510 0.177 0.000 1.109 186 N CA 0.438 53.564 53.050 0.127 0.000 0.903 186 N CB 0.066 38.614 38.487 0.103 0.000 0.969 186 N HN 0.213 nan 8.380 nan 0.000 0.450 187 W N 1.317 122.662 121.300 0.075 0.000 2.438 187 W HA 0.501 5.161 4.660 -0.000 0.000 0.324 187 W C 1.109 177.686 176.519 0.096 0.000 1.119 187 W CA 0.339 57.751 57.345 0.112 0.000 1.221 187 W CB 0.581 30.183 29.460 0.237 0.000 1.253 187 W HN 0.253 nan 8.180 nan 0.000 0.555 188 G N 3.553 111.793 108.800 -0.934 0.000 2.581 188 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.291 188 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.291 188 G C -0.279 174.425 174.900 -0.325 0.000 1.277 188 G CA 0.237 44.819 45.100 -0.865 0.000 0.959 188 G HN 0.696 nan 8.290 nan 0.000 0.554 189 E N 1.134 121.280 120.200 -0.090 0.000 1.856 189 E HA 0.447 4.797 4.350 -0.000 0.000 0.263 189 E C 0.519 177.208 176.600 0.148 0.000 1.137 189 E CA 0.546 56.948 56.400 0.003 0.000 1.007 189 E CB -0.113 29.614 29.700 0.045 0.000 1.117 189 E HN 0.773 nan 8.360 nan 0.000 0.438 190 S N 1.838 117.603 115.700 0.108 0.000 3.641 190 S HA -0.219 4.251 4.470 -0.000 0.000 0.346 190 S C 1.060 175.814 174.600 0.257 0.000 1.074 190 S CA 0.573 58.877 58.200 0.173 0.000 1.026 190 S CB -1.388 61.917 63.200 0.176 0.000 0.908 190 S HN 1.030 nan 8.310 nan 0.000 0.479 191 G N -1.636 107.309 108.800 0.241 0.000 2.176 191 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.232 191 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.232 191 G C -0.207 174.745 174.900 0.087 0.000 0.986 191 G CA 0.241 45.455 45.100 0.190 0.000 0.643 191 G HN 0.687 nan 8.290 nan 0.000 0.522 192 Y N -0.572 119.869 120.300 0.234 0.000 2.528 192 Y HA 0.787 5.337 4.550 -0.000 0.000 0.335 192 Y C 0.336 176.346 175.900 0.184 0.000 1.093 192 Y CA -0.982 57.242 58.100 0.206 0.000 1.134 192 Y CB 1.848 40.385 38.460 0.129 0.000 1.253 192 Y HN 0.266 nan 8.280 nan 0.000 0.478 193 I N 1.683 122.412 120.570 0.264 0.000 2.534 193 I HA 0.471 4.641 4.170 -0.000 0.000 0.288 193 I C -1.166 174.918 176.117 -0.056 0.000 1.077 193 I CA -0.738 60.475 61.300 -0.146 0.000 1.051 193 I CB 1.062 38.756 38.000 -0.511 0.000 1.234 193 I HN 0.579 nan 8.210 nan 0.000 0.425 194 R N 6.422 126.877 120.500 -0.076 0.000 2.287 194 R HA 0.577 4.917 4.340 -0.000 0.000 0.327 194 R C -0.295 176.062 176.300 0.094 0.000 1.109 194 R CA -0.417 55.698 56.100 0.026 0.000 1.013 194 R CB 1.082 31.233 30.300 -0.247 0.000 1.126 194 R HN 0.689 nan 8.270 nan 0.000 0.503 195 A N 2.672 125.636 122.820 0.240 0.000 2.354 195 A HA 0.107 4.427 4.320 -0.000 0.000 0.269 195 A C 0.102 177.926 177.584 0.401 0.000 1.109 195 A CA -0.500 51.745 52.037 0.348 0.000 0.800 195 A CB 0.452 19.694 19.000 0.404 0.000 1.045 195 A HN 0.732 nan 8.150 nan 0.000 0.489 196 E N 0.785 121.171 120.200 0.310 0.000 2.452 196 E HA 0.144 4.494 4.350 -0.000 0.000 0.261 196 E C 0.260 176.986 176.600 0.210 0.000 0.987 196 E CA 0.194 56.726 56.400 0.219 0.000 0.926 196 E CB 0.403 30.181 29.700 0.131 0.000 0.934 196 E HN 0.587 nan 8.360 nan 0.000 0.452 197 R N 3.041 123.540 120.500 -0.001 0.000 2.832 197 R HA 0.227 4.567 4.340 -0.000 0.000 0.271 197 R C -0.652 175.578 176.300 -0.117 0.000 0.996 197 R CA -0.461 55.504 56.100 -0.225 0.000 0.977 197 R CB 0.847 30.576 30.300 -0.951 0.000 1.168 197 R HN 0.704 nan 8.270 nan 0.000 0.482 198 N N 1.478 120.148 118.700 -0.050 0.000 2.746 198 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 198 N C -0.332 175.189 175.510 0.017 0.000 1.055 198 N CA 1.371 54.405 53.050 -0.025 0.000 0.699 198 N CB -1.457 36.968 38.487 -0.102 0.000 0.919 198 N HN 0.585 nan 8.380 nan 0.000 0.548 199 I N -2.895 117.716 120.570 0.068 0.000 3.502 199 I HA 0.337 4.507 4.170 -0.000 0.000 0.302 199 I C 1.650 177.800 176.117 0.056 0.000 1.170 199 I CA -0.747 60.590 61.300 0.062 0.000 0.953 199 I CB 0.658 38.710 38.000 0.087 0.000 1.475 199 I HN -0.183 nan 8.210 nan 0.000 0.657 200 E N 0.866 121.095 120.200 0.048 0.000 2.031 200 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 200 E C 0.524 177.156 176.600 0.054 0.000 0.994 200 E CA 1.067 57.492 56.400 0.043 0.000 0.800 200 E CB -0.220 29.501 29.700 0.035 0.000 0.752 200 E HN 0.553 nan 8.360 nan 0.000 0.447 201 N N 0.923 119.660 118.700 0.063 0.000 2.468 201 N HA -0.031 4.709 4.740 -0.000 0.000 0.265 201 N C -1.995 173.565 175.510 0.084 0.000 1.199 201 N CA -1.002 52.091 53.050 0.072 0.000 0.928 201 N CB 0.995 39.527 38.487 0.074 0.000 1.059 201 N HN -0.147 nan 8.380 nan 0.000 0.467 202 P HA -0.062 nan 4.420 nan 0.000 0.223 202 P C 0.268 177.625 177.300 0.096 0.000 1.144 202 P CA 0.994 64.164 63.100 0.117 0.000 0.783 202 P CB 0.321 32.110 31.700 0.149 0.000 0.771 203 D N -0.844 119.599 120.400 0.070 0.000 2.363 203 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 203 D C 1.299 177.588 176.300 -0.018 0.000 0.994 203 D CA 0.968 54.940 54.000 -0.046 0.000 0.890 203 D CB -0.048 40.746 40.800 -0.011 0.000 0.906 203 D HN 0.117 nan 8.370 nan 0.000 0.530 204 G N 1.487 110.324 108.800 0.060 0.000 2.829 204 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.628 204 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.628 204 G C -0.298 174.684 174.900 0.137 0.000 1.412 204 G CA -0.660 44.512 45.100 0.121 0.000 0.864 204 G HN 0.173 nan 8.290 nan 0.000 0.544 205 K N -0.309 120.217 120.400 0.210 0.000 2.436 205 K HA 0.385 4.705 4.320 -0.000 0.000 0.282 205 K C 1.164 177.894 176.600 0.217 0.000 1.044 205 K CA 0.845 57.274 56.287 0.237 0.000 1.028 205 K CB -0.747 31.953 32.500 0.332 0.000 0.919 205 K HN 1.680 nan 8.250 nan 0.000 0.474 206 c N 2.982 121.709 118.600 0.211 0.000 4.331 206 c HA -0.136 4.434 4.570 -0.000 0.000 0.293 206 c C 1.148 175.293 174.090 0.090 0.000 1.436 206 c CA 0.635 57.068 56.329 0.173 0.000 1.993 206 c CB -2.595 40.051 42.510 0.227 0.000 1.266 206 c HN 1.181 nan 8.230 nan 0.000 0.795 207 G N -0.435 108.406 108.800 0.068 0.000 2.221 207 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.265 207 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.265 207 G C 0.511 175.397 174.900 -0.023 0.000 1.041 207 G CA 0.373 45.479 45.100 0.009 0.000 0.807 207 G HN 1.002 nan 8.290 nan 0.000 0.502 208 I N 0.422 120.980 120.570 -0.020 0.000 2.567 208 I HA -0.094 4.076 4.170 -0.000 0.000 0.257 208 I C 2.572 178.599 176.117 -0.149 0.000 1.184 208 I CA 2.181 63.429 61.300 -0.087 0.000 1.451 208 I CB 0.137 38.043 38.000 -0.158 0.000 1.089 208 I HN 0.448 nan 8.210 nan 0.000 0.441 209 T N -3.179 111.282 114.554 -0.156 0.000 3.086 209 T HA 0.133 4.483 4.350 -0.000 0.000 0.250 209 T C 1.706 176.232 174.700 -0.291 0.000 1.074 209 T CA -0.240 61.748 62.100 -0.188 0.000 0.988 209 T CB -0.120 68.662 68.868 -0.143 0.000 0.988 209 T HN 0.313 nan 8.240 nan 0.000 0.530 210 R N 0.231 120.529 120.500 -0.336 0.000 2.057 210 R HA 0.153 4.493 4.340 -0.000 0.000 0.229 210 R C -0.071 175.794 176.300 -0.725 0.000 1.136 210 R CA 1.063 56.794 56.100 -0.614 0.000 0.952 210 R CB -0.107 29.863 30.300 -0.550 0.000 0.848 210 R HN 0.421 nan 8.270 nan 0.000 0.430 211 F N 0.181 120.161 119.950 0.049 0.000 2.523 211 F HA 0.427 4.954 4.527 -0.000 0.000 0.322 211 F C -0.344 175.529 175.800 0.121 0.000 1.361 211 F CA -0.805 57.268 58.000 0.121 0.000 1.151 211 F CB 1.104 40.284 39.000 0.299 0.000 1.391 211 F HN -0.039 nan 8.300 nan 0.000 0.566 212 A N 1.210 124.134 122.820 0.174 0.000 2.301 212 A HA 0.848 5.168 4.320 -0.000 0.000 0.312 212 A C 0.048 177.746 177.584 0.190 0.000 1.182 212 A CA -0.198 51.935 52.037 0.160 0.000 0.826 212 A CB 0.734 19.776 19.000 0.070 0.000 1.134 212 A HN 0.494 nan 8.150 nan 0.000 0.501 213 S N 0.587 116.426 115.700 0.232 0.000 2.625 213 S HA 0.868 5.338 4.470 -0.000 0.000 0.271 213 S C -0.987 173.727 174.600 0.190 0.000 1.161 213 S CA -0.630 57.657 58.200 0.145 0.000 0.820 213 S CB 1.148 64.474 63.200 0.210 0.000 1.137 213 S HN 1.598 nan 8.310 nan 0.000 0.470 214 Y N -2.225 118.061 120.300 -0.023 0.000 2.571 214 Y HA 0.867 5.417 4.550 -0.000 0.000 0.341 214 Y C -3.359 172.269 175.900 -0.454 0.000 1.076 214 Y CA -2.676 55.324 58.100 -0.168 0.000 1.029 214 Y CB 0.815 39.236 38.460 -0.064 0.000 1.308 214 Y HN 0.546 nan 8.280 nan 0.000 0.461 215 P HA 0.282 nan 4.420 nan 0.000 0.282 215 P C -0.960 176.310 177.300 -0.050 0.000 1.249 215 P CA -0.339 62.514 63.100 -0.412 0.000 0.806 215 P CB 2.338 33.862 31.700 -0.294 0.000 0.984 216 V N 3.563 123.449 119.914 -0.046 0.000 2.417 216 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 216 V C 0.289 176.384 176.094 0.001 0.000 1.024 216 V CA -0.308 62.003 62.300 0.019 0.000 0.861 216 V CB 1.307 33.133 31.823 0.004 0.000 0.985 216 V HN 0.541 nan 8.190 nan 0.000 0.436 217 K N 4.070 124.472 120.400 0.004 0.000 2.579 217 K HA 0.534 4.854 4.320 -0.000 0.000 0.250 217 K C -0.599 175.999 176.600 -0.003 0.000 0.952 217 K CA -0.783 55.503 56.287 -0.003 0.000 0.857 217 K CB 1.295 33.790 32.500 -0.008 0.000 1.123 217 K HN 0.429 nan 8.250 nan 0.000 0.433 218 K N 0.000 120.399 120.400 -0.002 0.000 2.780 218 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 218 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 218 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543