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 1xuj_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.092 176.117 -0.042 0.000 1.063 16 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 16 I CB 0.000 37.947 38.000 -0.089 0.000 1.214 17 V N 5.173 125.077 119.914 -0.016 0.000 2.407 17 V HA 0.252 nan 4.120 nan 0.000 0.278 17 V C 0.316 176.407 176.094 -0.004 0.000 1.037 17 V CA -1.416 60.876 62.300 -0.015 0.000 0.900 17 V CB 0.061 31.882 31.823 -0.003 0.000 0.983 17 V HN 0.936 9.131 8.190 0.008 0.000 0.459 18 G N 6.700 115.493 108.800 -0.013 0.000 2.160 18 G HA2 -0.355 nan 3.960 nan 0.000 0.251 18 G HA3 -0.355 nan 3.960 nan 0.000 0.251 18 G C -0.695 174.209 174.900 0.006 0.000 1.008 18 G CA 0.362 45.455 45.100 -0.013 0.000 0.724 18 G HN 0.755 9.034 8.290 -0.018 0.000 0.514 19 G N -1.300 107.499 108.800 -0.001 0.000 2.641 19 G HA2 0.481 nan 3.960 nan 0.000 0.239 19 G HA3 0.481 nan 3.960 nan 0.000 0.239 19 G C -1.801 173.136 174.900 0.060 0.000 1.402 19 G CA -1.590 43.508 45.100 -0.002 0.000 1.046 19 G HN -0.444 7.832 8.290 -0.023 0.000 0.565 20 Y N -6.313 113.967 120.300 -0.034 0.000 2.609 20 Y HA 0.376 nan 4.550 nan 0.000 0.342 20 Y C -1.083 174.790 175.900 -0.045 0.000 1.058 20 Y CA -2.300 55.779 58.100 -0.034 0.000 1.055 20 Y CB 0.694 39.137 38.460 -0.029 0.000 1.292 20 Y HN 0.239 8.137 8.280 -0.638 0.000 0.476 21 T N 3.333 117.932 114.554 0.076 0.000 2.853 21 T HA -0.183 nan 4.350 nan 0.000 0.298 21 T C 0.295 175.023 174.700 0.046 0.000 0.978 21 T CA 1.807 63.906 62.100 -0.002 0.000 1.152 21 T CB -0.561 68.332 68.868 0.042 0.000 0.914 21 T HN 0.152 8.482 8.240 0.150 0.000 0.539 22 c N 5.599 124.133 118.600 -0.110 0.000 2.432 22 c HA -0.120 nan 4.570 nan 0.000 0.277 22 c C 0.241 174.357 174.090 0.044 0.000 1.249 22 c CA 1.121 57.415 56.329 -0.058 0.000 1.725 22 c CB -0.465 41.942 42.510 -0.172 0.000 2.028 22 c HN 0.620 8.737 8.230 -0.188 0.000 0.477 23 G N -2.169 106.636 108.800 0.008 0.000 3.069 23 G HA2 -0.259 nan 3.960 nan 0.000 0.686 23 G HA3 -0.259 nan 3.960 nan 0.000 0.686 23 G C -1.939 172.958 174.900 -0.004 0.000 1.161 23 G CA -0.687 44.424 45.100 0.018 0.000 0.804 23 G HN -0.450 7.826 8.290 -0.023 0.000 0.608 24 A N 4.329 127.155 122.820 0.010 0.000 2.561 24 A HA -0.175 nan 4.320 nan 0.000 0.251 24 A C 0.276 177.864 177.584 0.006 0.000 1.062 24 A CA 1.047 53.094 52.037 0.017 0.000 0.761 24 A CB -0.604 18.413 19.000 0.028 0.000 0.986 24 A HN 0.349 8.510 8.150 0.018 0.000 0.510 25 N N 0.477 119.177 118.700 -0.000 0.000 2.708 25 N HA -0.304 nan 4.740 nan 0.000 0.249 25 N C 0.222 175.711 175.510 -0.035 0.000 1.097 25 N CA 1.010 54.052 53.050 -0.014 0.000 0.710 25 N CB -1.659 36.832 38.487 0.006 0.000 1.032 25 N HN 0.350 8.736 8.380 0.009 0.000 0.551 26 T N -6.325 108.199 114.554 -0.050 0.000 3.100 26 T HA -0.046 nan 4.350 nan 0.000 0.253 26 T C -0.032 174.607 174.700 -0.102 0.000 1.118 26 T CA 1.540 63.613 62.100 -0.045 0.000 1.058 26 T CB 0.605 69.464 68.868 -0.014 0.000 0.953 26 T HN -0.234 7.940 8.240 -0.050 0.036 0.515 27 V N 3.191 122.979 119.914 -0.210 0.000 2.260 27 V HA 0.499 nan 4.120 nan 0.000 0.263 27 V C -0.841 174.938 176.094 -0.525 0.000 1.036 27 V CA -3.225 58.792 62.300 -0.473 0.000 0.874 27 V CB -0.575 30.948 31.823 -0.499 0.000 1.116 27 V HN -0.013 8.022 8.190 -0.181 0.047 0.454 28 P HA 0.014 nan 4.420 nan 0.000 0.233 28 P C 0.209 177.472 177.300 -0.062 0.000 1.167 28 P CA 1.704 64.729 63.100 -0.124 0.000 0.770 28 P CB -0.144 31.548 31.700 -0.013 0.000 0.837 29 Y N -5.001 115.328 120.300 0.048 0.000 2.511 29 Y HA 0.135 nan 4.550 nan 0.000 0.279 29 Y C -0.711 175.232 175.900 0.072 0.000 1.157 29 Y CA -2.802 55.333 58.100 0.058 0.000 1.300 29 Y CB -1.611 36.879 38.460 0.050 0.000 1.052 29 Y HN -0.376 7.465 8.280 -0.656 0.046 0.529 30 Q N 1.701 121.400 119.800 -0.168 0.000 2.313 30 Q HA 0.067 nan 4.340 nan 0.000 0.266 30 Q C -1.426 174.673 176.000 0.165 0.000 0.989 30 Q CA 0.454 56.258 55.803 0.003 0.000 0.890 30 Q CB 0.259 28.892 28.738 -0.175 0.000 1.200 30 Q HN -0.670 7.296 8.270 -0.405 0.062 0.396 31 V N 6.742 126.791 119.914 0.224 0.000 2.667 31 V HA 0.506 nan 4.120 nan 0.000 0.308 31 V C -1.599 174.663 176.094 0.281 0.000 1.048 31 V CA -2.050 60.377 62.300 0.213 0.000 0.928 31 V CB 3.314 35.221 31.823 0.139 0.000 1.004 31 V HN 0.145 8.465 8.190 0.217 0.000 0.444 32 S N 2.926 118.709 115.700 0.139 0.000 2.451 32 S HA 0.598 nan 4.470 nan 0.000 0.301 32 S C -1.349 173.184 174.600 -0.112 0.000 1.116 32 S CA -2.181 56.037 58.200 0.030 0.000 1.093 32 S CB 1.320 64.309 63.200 -0.352 0.000 1.017 32 S HN 0.539 8.896 8.310 0.077 0.000 0.482 33 L N 6.179 127.224 121.223 -0.297 0.000 2.276 33 L HA 0.565 nan 4.340 nan 0.000 0.286 33 L C -1.757 174.841 176.870 -0.453 0.000 1.061 33 L CA -0.631 53.951 54.840 -0.430 0.000 0.807 33 L CB 0.452 42.065 42.059 -0.743 0.000 1.177 33 L HN 0.850 8.864 8.230 -0.359 0.000 0.429 38 G N 0.235 108.777 108.800 -0.431 0.000 2.213 38 G HA2 -0.282 nan 3.960 nan 0.000 0.226 38 G HA3 -0.282 nan 3.960 nan 0.000 0.226 38 G C -1.718 173.123 174.900 -0.099 0.000 0.992 38 G CA 0.283 45.247 45.100 -0.227 0.000 0.632 38 G HN 0.222 8.612 8.290 -0.334 -0.300 0.511 39 Y N -8.222 112.048 120.300 -0.050 0.000 2.702 39 Y HA 0.196 nan 4.550 nan 0.000 0.336 39 Y C -2.833 173.078 175.900 0.018 0.000 1.203 39 Y CA -3.205 54.873 58.100 -0.036 0.000 1.072 39 Y CB 0.586 39.022 38.460 -0.039 0.000 1.327 39 Y HN -0.902 6.939 8.280 -0.751 -0.012 0.456 40 H N 2.126 121.222 119.070 0.043 0.000 2.722 40 H HA 0.190 nan 4.556 nan 0.000 0.328 40 H C -1.151 174.287 175.328 0.183 0.000 1.067 40 H CA 0.287 56.310 56.048 -0.041 0.000 1.447 40 H CB 0.338 29.997 29.762 -0.172 0.000 1.469 40 H HN 0.063 8.480 8.280 0.228 0.000 0.544 41 F N 2.404 121.986 119.950 -0.614 0.000 2.925 41 F HA 0.338 nan 4.527 nan 0.000 0.359 41 F C -1.747 173.836 175.800 -0.362 0.000 1.038 41 F CA -0.712 57.107 58.000 -0.302 0.000 1.130 41 F CB 1.099 40.068 39.000 -0.052 0.000 1.093 41 F HN -0.139 7.599 8.300 -0.937 0.000 0.561 42 c N -1.464 116.400 118.600 -1.227 0.000 3.307 42 c HA 0.344 nan 4.570 nan 0.000 0.333 42 c C -1.440 172.424 174.090 -0.376 0.000 1.291 42 c CA -0.061 55.877 56.329 -0.652 0.000 1.273 42 c CB 4.294 46.395 42.510 -0.682 0.000 1.580 42 c HN -0.781 6.450 8.230 -1.665 0.000 0.481 43 G N -0.370 108.423 108.800 -0.012 0.000 2.552 43 G HA2 0.786 nan 3.960 nan 0.000 0.318 43 G HA3 0.786 nan 3.960 nan 0.000 0.318 43 G C -2.449 172.483 174.900 0.052 0.000 1.240 43 G CA -1.498 43.699 45.100 0.162 0.000 1.002 43 G HN 0.845 9.126 8.290 -0.015 0.000 0.493 44 G N -3.922 104.945 108.800 0.112 0.000 2.608 44 G HA2 0.613 nan 3.960 nan 0.000 0.291 44 G HA3 0.613 nan 3.960 nan 0.000 0.291 44 G C -2.900 172.095 174.900 0.158 0.000 1.425 44 G CA 0.122 45.282 45.100 0.099 0.000 0.787 44 G HN -0.549 7.847 8.290 0.175 0.000 0.484 45 S N -0.853 114.943 115.700 0.161 0.000 2.521 45 S HA 0.728 nan 4.470 nan 0.000 0.295 45 S C -1.830 172.878 174.600 0.179 0.000 1.098 45 S CA -0.901 57.425 58.200 0.210 0.000 0.999 45 S CB 3.114 66.420 63.200 0.176 0.000 1.034 45 S HN 0.493 8.885 8.310 0.136 0.000 0.483 46 L N 5.434 126.777 121.223 0.199 0.000 2.313 46 L HA 0.463 nan 4.340 nan 0.000 0.282 46 L C -0.859 176.098 176.870 0.143 0.000 1.092 46 L CA -0.246 54.693 54.840 0.164 0.000 0.831 46 L CB 1.023 43.176 42.059 0.158 0.000 1.159 46 L HN 0.283 8.668 8.230 0.257 0.000 0.442 47 I N 1.268 121.919 120.570 0.134 0.000 4.070 47 I HA 0.188 nan 4.170 nan 0.000 0.328 47 I C -0.979 175.197 176.117 0.098 0.000 1.298 47 I CA 0.029 61.386 61.300 0.096 0.000 1.173 47 I CB 0.429 38.474 38.000 0.076 0.000 1.051 47 I HN 0.433 8.740 8.210 0.162 0.000 0.409 48 N N -1.765 117.017 118.700 0.136 0.000 3.261 48 N HA 0.088 nan 4.740 nan 0.000 0.248 48 N C -0.643 174.945 175.510 0.129 0.000 1.498 48 N CA -0.471 52.653 53.050 0.123 0.000 0.884 48 N CB 1.105 39.669 38.487 0.128 0.000 1.428 48 N HN -0.868 7.611 8.380 0.164 0.000 0.517 49 S N -2.542 113.217 115.700 0.100 0.000 2.537 49 S HA -0.280 nan 4.470 nan 0.000 0.240 49 S C 0.732 175.359 174.600 0.045 0.000 0.981 49 S CA 2.226 60.467 58.200 0.069 0.000 0.948 49 S CB 0.092 63.322 63.200 0.050 0.000 0.759 49 S HN 0.476 8.841 8.310 0.092 0.000 0.531 50 Q N -2.360 117.478 119.800 0.063 0.000 2.185 50 Q HA 0.195 nan 4.340 nan 0.000 0.234 50 Q C -0.999 174.850 176.000 -0.250 0.000 0.819 50 Q CA -0.121 55.622 55.803 -0.101 0.000 0.961 50 Q CB 1.841 30.507 28.738 -0.119 0.000 1.140 50 Q HN -0.030 8.242 8.270 0.153 0.089 0.492 51 W N -1.922 119.384 121.300 0.011 0.000 2.915 51 W HA 0.368 nan 4.660 nan 0.000 0.337 51 W C -1.925 174.607 176.519 0.022 0.000 1.102 51 W CA -0.270 57.080 57.345 0.007 0.000 1.224 51 W CB 3.562 33.014 29.460 -0.014 0.000 1.416 51 W HN -0.481 7.824 8.180 0.210 0.000 0.503 52 V N 2.708 122.789 119.914 0.279 0.000 2.604 52 V HA 0.758 nan 4.120 nan 0.000 0.305 52 V C -2.331 173.884 176.094 0.202 0.000 1.043 52 V CA -1.436 60.979 62.300 0.191 0.000 0.888 52 V CB 3.197 35.090 31.823 0.115 0.000 0.995 52 V HN 0.852 9.229 8.190 0.311 0.000 0.429 53 V N 7.203 127.212 119.914 0.158 0.000 2.483 53 V HA 0.902 nan 4.120 nan 0.000 0.295 53 V C -2.525 173.637 176.094 0.113 0.000 1.035 53 V CA -2.520 59.867 62.300 0.144 0.000 0.896 53 V CB 2.736 34.635 31.823 0.127 0.000 0.986 53 V HN 0.526 8.804 8.190 0.146 0.000 0.447 54 S N 6.796 122.551 115.700 0.092 0.000 2.880 54 S HA 0.418 nan 4.470 nan 0.000 0.308 54 S C -2.404 172.205 174.600 0.015 0.000 1.195 54 S CA -1.498 56.729 58.200 0.045 0.000 0.866 54 S CB 2.850 66.057 63.200 0.012 0.000 1.254 54 S HN 0.799 9.174 8.310 0.108 0.000 0.571 55 A N -0.767 122.025 122.820 -0.048 0.000 2.303 55 A HA 0.461 nan 4.320 nan 0.000 0.317 55 A C 0.597 178.090 177.584 -0.151 0.000 1.149 55 A CA -1.533 50.455 52.037 -0.081 0.000 0.822 55 A CB 1.273 20.222 19.000 -0.085 0.000 1.131 55 A HN 0.174 8.275 8.150 -0.082 0.000 0.493 56 A N 3.847 126.512 122.820 -0.258 0.000 1.978 56 A HA -0.242 nan 4.320 nan 0.000 0.220 56 A C 1.638 178.980 177.584 -0.404 0.000 1.170 56 A CA 3.104 54.839 52.037 -0.504 0.000 0.636 56 A CB -0.539 17.703 19.000 -1.262 0.000 0.810 56 A HN 0.654 8.676 8.150 -0.238 -0.014 0.448 57 H N -3.971 114.953 119.070 -0.243 0.000 2.563 57 H HA -0.048 nan 4.556 nan 0.000 0.272 57 H C 0.324 175.714 175.328 0.102 0.000 1.005 57 H CA 1.546 57.618 56.048 0.041 0.000 1.171 57 H CB -0.941 28.908 29.762 0.145 0.000 1.351 57 H HN 0.112 8.707 8.280 -0.041 -0.339 0.602 58 c N -1.041 117.436 118.600 -0.205 0.000 2.697 58 c HA 0.059 nan 4.570 nan 0.000 0.267 58 c C 0.131 174.314 174.090 0.155 0.000 1.278 58 c CA 0.048 56.370 56.329 -0.010 0.000 1.708 58 c CB -1.255 41.196 42.510 -0.098 0.000 1.860 58 c HN -0.263 7.632 8.230 -0.234 0.194 0.589 59 Y N 2.547 122.852 120.300 0.008 0.000 2.904 59 Y HA -0.367 nan 4.550 nan 0.000 0.336 59 Y C -1.415 174.490 175.900 0.007 0.000 1.263 59 Y CA 1.735 59.848 58.100 0.022 0.000 1.547 59 Y CB 0.170 38.625 38.460 -0.008 0.000 1.272 59 Y HN -0.385 7.829 8.280 0.160 0.162 0.596 60 K N 7.331 127.105 120.400 -1.042 0.000 2.575 60 K HA 0.207 nan 4.320 nan 0.000 0.279 60 K C -1.934 174.136 176.600 -0.884 0.000 0.969 60 K CA -1.479 54.275 56.287 -0.887 0.000 0.868 60 K CB 3.301 35.412 32.500 -0.649 0.000 1.457 60 K HN 0.076 7.762 8.250 -0.941 0.000 0.426 61 S N -0.688 114.689 115.700 -0.538 0.000 2.585 61 S HA 0.070 nan 4.470 nan 0.000 0.277 61 S C 0.380 174.848 174.600 -0.220 0.000 1.241 61 S CA 0.459 58.494 58.200 -0.274 0.000 1.041 61 S CB 0.292 63.411 63.200 -0.134 0.000 0.987 61 S HN 0.119 8.157 8.310 -0.453 0.000 0.512 62 G N 3.340 112.054 108.800 -0.142 0.000 2.204 62 G HA2 -0.349 nan 3.960 nan 0.000 0.244 62 G HA3 -0.349 nan 3.960 nan 0.000 0.244 62 G C -1.254 173.567 174.900 -0.133 0.000 1.062 62 G CA -0.144 44.878 45.100 -0.130 0.000 0.798 62 G HN 0.377 8.604 8.290 -0.104 0.000 0.496 63 I N -0.117 120.397 120.570 -0.093 0.000 2.428 63 I HA -0.006 nan 4.170 nan 0.000 0.289 63 I C -1.773 174.312 176.117 -0.054 0.000 1.019 63 I CA -0.310 60.968 61.300 -0.035 0.000 1.351 63 I CB 0.833 38.849 38.000 0.026 0.000 1.412 63 I HN -0.450 7.710 8.210 -0.084 0.000 0.513 64 Q N 5.930 125.687 119.800 -0.071 0.000 2.333 64 Q HA 0.661 nan 4.340 nan 0.000 0.267 64 Q C -1.850 174.093 176.000 -0.095 0.000 1.012 64 Q CA -1.460 54.290 55.803 -0.089 0.000 0.824 64 Q CB 3.786 32.444 28.738 -0.134 0.000 1.290 64 Q HN 0.356 8.585 8.270 -0.069 0.000 0.449 65 V N 6.811 126.692 119.914 -0.055 0.000 2.407 65 V HA 0.491 nan 4.120 nan 0.000 0.278 65 V C -1.509 174.589 176.094 0.007 0.000 1.037 65 V CA -0.585 61.696 62.300 -0.032 0.000 0.900 65 V CB 0.711 32.532 31.823 -0.004 0.000 0.983 65 V HN 0.949 9.118 8.190 -0.035 0.000 0.459 66 R N 6.200 126.698 120.500 -0.004 0.000 2.337 66 R HA 0.771 nan 4.340 nan 0.000 0.319 66 R C -0.970 175.409 176.300 0.132 0.000 0.954 66 R CA -1.278 54.882 56.100 0.100 0.000 0.840 66 R CB 1.377 31.611 30.300 -0.110 0.000 1.164 66 R HN 0.681 8.926 8.270 -0.041 0.000 0.472 70 E N 0.023 120.330 120.200 0.178 0.000 2.331 70 E HA 0.056 nan 4.350 nan 0.000 0.272 70 E C -1.171 175.614 176.600 0.308 0.000 1.036 70 E CA 0.569 57.100 56.400 0.218 0.000 0.864 70 E CB 0.879 30.672 29.700 0.156 0.000 1.035 70 E HN -0.572 7.871 8.360 0.202 0.039 0.408 71 D N 3.259 123.808 120.400 0.248 0.000 3.203 71 D HA 0.101 nan 4.640 nan 0.000 0.249 71 D C -0.990 175.515 176.300 0.343 0.000 1.522 71 D CA 1.118 55.288 54.000 0.284 0.000 1.248 71 D CB 2.510 43.395 40.800 0.140 0.000 1.126 71 D HN 0.190 8.662 8.370 0.169 0.000 0.326 72 N N 0.621 119.433 118.700 0.186 0.000 2.420 72 N HA 0.130 nan 4.740 nan 0.000 0.262 72 N C 2.136 177.675 175.510 0.049 0.000 1.144 72 N CA 0.006 53.140 53.050 0.140 0.000 0.952 72 N CB 0.561 39.100 38.487 0.088 0.000 1.081 72 N HN -0.511 8.236 8.380 0.139 -0.283 0.480 73 I N 0.930 121.448 120.570 -0.086 0.000 3.444 73 I HA -0.160 nan 4.170 nan 0.000 0.287 73 I C -0.029 176.012 176.117 -0.126 0.000 1.302 73 I CA 1.377 62.525 61.300 -0.252 0.000 1.368 73 I CB -0.691 36.902 38.000 -0.678 0.000 1.048 73 I HN 0.759 8.938 8.210 -0.051 0.000 0.487 74 N N -1.866 116.805 118.700 -0.047 0.000 2.236 74 N HA 0.106 nan 4.740 nan 0.000 0.196 74 N C -0.670 174.850 175.510 0.017 0.000 1.114 74 N CA 0.451 53.493 53.050 -0.013 0.000 0.859 74 N CB 1.689 40.177 38.487 0.001 0.000 0.982 74 N HN -0.119 8.485 8.380 -0.027 -0.240 0.493 75 V N -0.360 119.573 119.914 0.031 0.000 2.531 75 V HA 0.060 nan 4.120 nan 0.000 0.301 75 V C -1.013 175.115 176.094 0.057 0.000 1.034 75 V CA -0.915 61.409 62.300 0.041 0.000 0.865 75 V CB 2.893 34.739 31.823 0.037 0.000 0.995 75 V HN -0.782 7.558 8.190 0.029 -0.132 0.424 76 V N 6.516 126.465 119.914 0.059 0.000 2.439 76 V HA -0.033 nan 4.120 nan 0.000 0.271 76 V C -0.157 175.946 176.094 0.015 0.000 1.040 76 V CA 0.581 62.909 62.300 0.046 0.000 1.002 76 V CB -0.405 31.440 31.823 0.036 0.000 1.000 76 V HN 0.305 8.526 8.190 0.052 0.000 0.477 77 E N 7.835 128.041 120.200 0.009 0.000 2.526 77 E HA 0.155 nan 4.350 nan 0.000 0.208 77 E C 0.416 177.011 176.600 -0.010 0.000 0.997 77 E CA -0.134 56.271 56.400 0.008 0.000 0.961 77 E CB 0.781 30.497 29.700 0.026 0.000 1.030 77 E HN 0.355 9.234 8.360 0.001 -0.519 0.483 78 G N -1.038 107.741 108.800 -0.035 0.000 2.238 78 G HA2 -0.352 nan 3.960 nan 0.000 0.217 78 G HA3 -0.352 nan 3.960 nan 0.000 0.217 78 G C 0.024 174.891 174.900 -0.056 0.000 0.996 78 G CA 0.432 45.504 45.100 -0.047 0.000 0.632 78 G HN -0.091 8.207 8.290 -0.048 -0.036 0.503 79 N N -0.501 118.173 118.700 -0.043 0.000 2.204 79 N HA 0.071 nan 4.740 nan 0.000 0.219 79 N C -1.508 173.968 175.510 -0.057 0.000 1.151 79 N CA -0.437 52.590 53.050 -0.039 0.000 0.867 79 N CB 0.986 39.469 38.487 -0.007 0.000 1.043 79 N HN 0.274 8.640 8.380 -0.024 0.000 0.516 80 E N -0.281 119.848 120.200 -0.119 0.000 2.349 80 E HA 0.057 nan 4.350 nan 0.000 0.265 80 E C -1.244 175.201 176.600 -0.259 0.000 1.064 80 E CA -0.228 56.076 56.400 -0.161 0.000 0.886 80 E CB 0.544 30.070 29.700 -0.291 0.000 1.036 80 E HN -0.466 7.741 8.360 -0.153 0.061 0.413 81 Q N 1.150 120.875 119.800 -0.125 0.000 2.321 81 Q HA 0.256 nan 4.340 nan 0.000 0.270 81 Q C -1.587 174.497 176.000 0.140 0.000 1.032 81 Q CA -1.062 54.685 55.803 -0.094 0.000 0.784 81 Q CB 2.734 31.464 28.738 -0.014 0.000 1.264 81 Q HN 0.407 8.575 8.270 0.012 0.110 0.448 82 F N 3.765 123.699 119.950 -0.026 0.000 2.388 82 F HA 0.821 nan 4.527 nan 0.000 0.358 82 F C -0.548 175.231 175.800 -0.035 0.000 1.122 82 F CA -2.415 55.564 58.000 -0.035 0.000 1.056 82 F CB 0.924 39.901 39.000 -0.038 0.000 1.155 82 F HN 0.326 8.631 8.300 0.010 0.000 0.461 83 I N 4.917 125.567 120.570 0.134 0.000 2.607 83 I HA 0.171 nan 4.170 nan 0.000 0.290 83 I C -1.105 175.016 176.117 0.007 0.000 1.129 83 I CA -0.859 60.472 61.300 0.051 0.000 1.042 83 I CB 4.559 42.575 38.000 0.026 0.000 1.242 83 I HN 0.923 9.203 8.210 0.117 0.000 0.421 84 S N 6.241 121.934 115.700 -0.012 0.000 2.580 84 S HA 0.282 nan 4.470 nan 0.000 0.274 84 S C -0.705 173.864 174.600 -0.053 0.000 1.329 84 S CA 0.552 58.732 58.200 -0.035 0.000 1.036 84 S CB 0.957 64.136 63.200 -0.035 0.000 0.919 84 S HN 0.532 8.840 8.310 -0.005 0.000 0.515 85 A N 2.895 125.682 122.820 -0.056 0.000 2.401 85 A HA 0.175 nan 4.320 nan 0.000 0.259 85 A C -0.551 176.988 177.584 -0.075 0.000 1.103 85 A CA -0.225 51.769 52.037 -0.072 0.000 0.789 85 A CB 0.139 19.112 19.000 -0.045 0.000 1.035 85 A HN -0.178 7.942 8.150 -0.050 0.000 0.491 86 S N 2.931 118.566 115.700 -0.109 0.000 2.483 86 S HA 0.096 nan 4.470 nan 0.000 0.221 86 S C 0.330 174.891 174.600 -0.066 0.000 1.030 86 S CA 0.779 58.926 58.200 -0.088 0.000 0.925 86 S CB 0.877 64.009 63.200 -0.113 0.000 0.795 86 S HN 0.690 8.905 8.310 -0.158 0.000 0.511 87 K N -0.544 119.808 120.400 -0.081 0.000 2.568 87 K HA 0.289 nan 4.320 nan 0.000 0.273 87 K C -2.340 174.279 176.600 0.032 0.000 0.951 87 K CA -0.577 55.704 56.287 -0.009 0.000 0.854 87 K CB 2.772 35.276 32.500 0.007 0.000 1.424 87 K HN -0.753 7.415 8.250 -0.137 0.000 0.427 88 S N 0.538 116.308 115.700 0.116 0.000 2.532 88 S HA 0.755 nan 4.470 nan 0.000 0.299 88 S C -1.107 173.611 174.600 0.197 0.000 1.105 88 S CA -0.351 57.960 58.200 0.184 0.000 1.018 88 S CB 2.088 65.447 63.200 0.265 0.000 1.021 88 S HN 0.264 8.646 8.310 0.119 0.000 0.483 89 I N 7.093 127.801 120.570 0.230 0.000 2.448 89 I HA 0.168 nan 4.170 nan 0.000 0.281 89 I C -1.615 174.654 176.117 0.253 0.000 1.027 89 I CA -0.559 60.878 61.300 0.228 0.000 1.111 89 I CB 2.245 40.405 38.000 0.267 0.000 1.236 89 I HN 0.872 9.240 8.210 0.263 0.000 0.452 90 V N 7.308 127.294 119.914 0.120 0.000 2.732 90 V HA 0.016 nan 4.120 nan 0.000 0.297 90 V C -0.179 175.955 176.094 0.067 0.000 1.060 90 V CA -1.018 61.312 62.300 0.050 0.000 1.038 90 V CB 0.198 31.957 31.823 -0.107 0.000 1.003 90 V HN 0.265 8.486 8.190 0.052 0.000 0.481 91 H N 7.735 126.712 119.070 -0.154 0.000 3.094 91 H HA -0.003 nan 4.556 nan 0.000 0.320 91 H C 0.939 176.138 175.328 -0.214 0.000 1.000 91 H CA 0.263 56.032 56.048 -0.466 0.000 1.413 91 H CB 1.577 30.963 29.762 -0.627 0.000 1.405 91 H HN -0.029 8.238 8.280 -0.023 0.000 0.586 92 P HA -0.192 nan 4.420 nan 0.000 0.218 92 P C -0.306 177.000 177.300 0.011 0.000 1.146 92 P CA 1.995 64.987 63.100 -0.179 0.000 0.820 92 P CB 0.222 31.796 31.700 -0.209 0.000 0.778 93 S N -3.422 112.425 115.700 0.245 0.000 2.602 93 S HA 0.074 nan 4.470 nan 0.000 0.240 93 S C -0.694 173.996 174.600 0.149 0.000 0.992 93 S CA -0.546 57.763 58.200 0.182 0.000 0.971 93 S CB 0.777 64.071 63.200 0.157 0.000 0.855 93 S HN -0.305 8.389 8.310 0.707 0.040 0.481 94 Y N 5.203 125.528 120.300 0.043 0.000 2.712 94 Y HA -0.304 nan 4.550 nan 0.000 0.333 94 Y C -1.458 174.424 175.900 -0.030 0.000 1.225 94 Y CA 1.463 59.548 58.100 -0.026 0.000 1.499 94 Y CB 0.338 38.785 38.460 -0.021 0.000 1.288 94 Y HN -0.568 7.897 8.280 0.308 0.000 0.575 95 N N 7.847 126.171 118.700 -0.627 0.000 2.483 95 N HA 0.200 nan 4.740 nan 0.000 0.267 95 N C 0.045 174.976 175.510 -0.965 0.000 0.998 95 N CA -1.251 51.450 53.050 -0.582 0.000 0.918 95 N CB 1.410 39.715 38.487 -0.304 0.000 1.215 95 N HN -0.179 7.907 8.380 -0.491 0.000 0.500 96 S N 5.552 120.701 115.700 -0.918 0.000 2.515 96 S HA -0.091 nan 4.470 nan 0.000 0.231 96 S C 0.815 175.203 174.600 -0.353 0.000 0.987 96 S CA 2.483 60.286 58.200 -0.661 0.000 0.936 96 S CB -0.237 62.820 63.200 -0.240 0.000 0.766 96 S HN 0.579 8.502 8.310 -0.645 0.000 0.528 97 N N 0.880 119.393 118.700 -0.312 0.000 2.290 97 N HA -0.007 nan 4.740 nan 0.000 0.179 97 N C 1.002 176.331 175.510 -0.302 0.000 1.016 97 N CA 2.242 55.144 53.050 -0.246 0.000 0.871 97 N CB 0.651 39.026 38.487 -0.185 0.000 0.987 97 N HN 0.100 8.507 8.380 -0.328 -0.224 0.431 98 T N -5.241 109.123 114.554 -0.317 0.000 3.044 98 T HA 0.163 nan 4.350 nan 0.000 0.250 98 T C 0.433 174.894 174.700 -0.399 0.000 1.081 98 T CA -0.429 61.474 62.100 -0.328 0.000 1.040 98 T CB 1.050 69.792 68.868 -0.210 0.000 0.962 98 T HN -0.508 7.795 8.240 -0.313 -0.251 0.506 99 L N -1.984 119.022 121.223 -0.360 0.000 4.232 99 L HA -0.476 nan 4.340 nan 0.000 0.415 99 L C -1.349 175.508 176.870 -0.022 0.000 1.168 99 L CA 0.563 55.289 54.840 -0.190 0.000 0.966 99 L CB -2.461 39.412 42.059 -0.310 0.000 2.052 99 L HN -0.029 7.911 8.230 -0.394 0.054 0.887 100 N N -0.035 118.617 118.700 -0.080 0.000 2.513 100 N HA -0.084 nan 4.740 nan 0.000 0.268 100 N C -0.316 175.225 175.510 0.052 0.000 1.180 100 N CA 0.858 53.914 53.050 0.010 0.000 0.948 100 N CB 1.162 39.633 38.487 -0.028 0.000 1.083 100 N HN -0.662 7.571 8.380 -0.179 0.039 0.455 101 N N -0.023 118.711 118.700 0.056 0.000 2.756 101 N HA -0.425 nan 4.740 nan 0.000 0.248 101 N C -1.553 173.923 175.510 -0.056 0.000 1.062 101 N CA 1.244 54.229 53.050 -0.108 0.000 0.696 101 N CB -0.844 37.467 38.487 -0.293 0.000 0.946 101 N HN 0.650 9.090 8.380 0.100 0.000 0.548 102 D N -0.693 119.738 120.400 0.051 0.000 2.498 102 D HA 0.092 nan 4.640 nan 0.000 0.229 102 D C -1.758 174.460 176.300 -0.138 0.000 1.188 102 D CA -0.218 53.810 54.000 0.046 0.000 1.028 102 D CB -0.254 40.678 40.800 0.220 0.000 1.087 102 D HN -0.132 8.279 8.370 0.069 0.000 0.510 103 I N 2.729 123.154 120.570 -0.241 0.000 2.842 103 I HA 0.636 nan 4.170 nan 0.000 0.297 103 I C -3.195 172.890 176.117 -0.053 0.000 1.380 103 I CA -0.624 60.576 61.300 -0.167 0.000 1.018 103 I CB 3.894 41.688 38.000 -0.342 0.000 1.311 103 I HN -0.347 7.699 8.210 -0.274 0.000 0.439 104 M N 5.153 124.811 119.600 0.097 0.000 2.465 104 M HA 0.640 nan 4.480 nan 0.000 0.284 104 M C -2.945 173.508 176.300 0.255 0.000 1.212 104 M CA -0.721 54.698 55.300 0.199 0.000 0.910 104 M CB 4.750 37.406 32.600 0.093 0.000 1.725 104 M HN 0.156 8.503 8.290 0.095 0.000 0.477 105 L N 2.470 123.878 121.223 0.309 0.000 2.329 105 L HA 0.859 nan 4.340 nan 0.000 0.279 105 L C -1.824 175.251 176.870 0.342 0.000 1.014 105 L CA -1.388 53.636 54.840 0.306 0.000 0.814 105 L CB 2.567 44.746 42.059 0.201 0.000 1.257 105 L HN 0.406 8.846 8.230 0.351 0.000 0.424 106 I N 1.776 122.534 120.570 0.314 0.000 2.447 106 I HA 0.405 nan 4.170 nan 0.000 0.287 106 I C -2.218 173.861 176.117 -0.063 0.000 1.023 106 I CA -1.142 60.237 61.300 0.131 0.000 1.083 106 I CB 2.947 40.995 38.000 0.080 0.000 1.245 106 I HN 0.807 9.230 8.210 0.356 0.000 0.434 107 K N 6.612 126.761 120.400 -0.418 0.000 2.156 107 K HA 0.630 nan 4.320 nan 0.000 0.271 107 K C -1.404 174.909 176.600 -0.478 0.000 0.995 107 K CA -1.746 53.961 56.287 -0.968 0.000 0.890 107 K CB 2.608 34.310 32.500 -1.330 0.000 1.073 107 K HN 0.625 8.719 8.250 -0.261 0.000 0.454 108 L N 4.676 125.647 121.223 -0.420 0.000 2.350 108 L HA 0.166 nan 4.340 nan 0.000 0.275 108 L C 0.059 176.809 176.870 -0.199 0.000 1.099 108 L CA -0.431 54.276 54.840 -0.222 0.000 0.808 108 L CB 0.330 42.301 42.059 -0.146 0.000 1.149 108 L HN 0.584 8.379 8.230 -0.551 0.104 0.442 109 K N 2.710 123.035 120.400 -0.126 0.000 2.097 109 K HA -0.313 nan 4.320 nan 0.000 0.206 109 K C -0.463 176.089 176.600 -0.080 0.000 1.049 109 K CA 2.435 58.664 56.287 -0.096 0.000 0.933 109 K CB 0.372 32.834 32.500 -0.063 0.000 0.717 109 K HN 0.713 8.900 8.250 -0.105 0.000 0.442 110 S N -3.631 112.027 115.700 -0.069 0.000 2.569 110 S HA 0.076 nan 4.470 nan 0.000 0.280 110 S C -1.612 172.959 174.600 -0.049 0.000 1.111 110 S CA -1.323 56.847 58.200 -0.051 0.000 0.887 110 S CB 2.475 65.657 63.200 -0.030 0.000 1.095 110 S HN -0.701 7.555 8.310 -0.068 0.013 0.476 111 A N 1.296 124.094 122.820 -0.036 0.000 2.477 111 A HA -0.045 nan 4.320 nan 0.000 0.246 111 A C -0.330 177.250 177.584 -0.008 0.000 1.078 111 A CA 0.232 52.256 52.037 -0.022 0.000 0.770 111 A CB 0.054 19.051 19.000 -0.005 0.000 1.011 111 A HN 0.212 8.344 8.150 -0.030 0.000 0.494 112 A N 3.135 125.958 122.820 0.004 0.000 2.406 112 A HA 0.042 nan 4.320 nan 0.000 0.243 112 A C -0.617 176.976 177.584 0.015 0.000 1.082 112 A CA -0.248 51.797 52.037 0.014 0.000 0.786 112 A CB 0.597 19.615 19.000 0.030 0.000 1.029 112 A HN 0.408 8.464 8.150 0.004 0.096 0.495 113 S N 0.939 116.646 115.700 0.011 0.000 2.430 113 S HA 0.068 nan 4.470 nan 0.000 0.289 113 S C -0.997 173.615 174.600 0.019 0.000 1.143 113 S CA -0.133 58.073 58.200 0.011 0.000 1.067 113 S CB 0.344 63.544 63.200 0.001 0.000 0.964 113 S HN 0.026 8.700 8.310 0.009 -0.359 0.485 114 L N 5.423 126.661 121.223 0.025 0.000 2.375 114 L HA 0.219 nan 4.340 nan 0.000 0.271 114 L C -0.744 176.142 176.870 0.026 0.000 1.107 114 L CA -0.113 54.747 54.840 0.033 0.000 0.806 114 L CB 0.731 42.815 42.059 0.040 0.000 1.146 114 L HN 0.270 8.514 8.230 0.023 0.000 0.447 115 N N 2.471 121.188 118.700 0.028 0.000 3.588 115 N HA 0.168 nan 4.740 nan 0.000 0.340 115 N C 0.242 175.768 175.510 0.027 0.000 1.609 115 N CA -0.564 52.499 53.050 0.022 0.000 0.811 115 N CB 0.607 39.102 38.487 0.014 0.000 2.184 115 N HN 0.563 8.964 8.380 0.035 0.000 0.577 116 S N -0.066 115.647 115.700 0.021 0.000 2.402 116 S HA -0.077 nan 4.470 nan 0.000 0.229 116 S C 0.501 175.115 174.600 0.023 0.000 1.021 116 S CA 2.100 60.314 58.200 0.023 0.000 0.974 116 S CB 0.128 63.338 63.200 0.017 0.000 0.800 116 S HN 0.196 8.516 8.310 0.017 0.000 0.484 117 R N -2.907 117.605 120.500 0.020 0.000 2.312 117 R HA 0.067 nan 4.340 nan 0.000 0.205 117 R C -1.727 174.589 176.300 0.026 0.000 0.904 117 R CA -0.031 56.080 56.100 0.018 0.000 1.052 117 R CB 0.782 31.091 30.300 0.014 0.000 1.014 117 R HN -0.315 7.965 8.270 0.016 0.000 0.503 118 V N -0.662 119.274 119.914 0.036 0.000 2.488 118 V HA 0.301 nan 4.120 nan 0.000 0.293 118 V C -2.321 173.812 176.094 0.065 0.000 1.027 118 V CA -1.196 61.135 62.300 0.051 0.000 0.862 118 V CB 2.130 33.980 31.823 0.044 0.000 1.008 118 V HN -0.825 7.386 8.190 0.035 0.000 0.428 119 A N 7.301 130.177 122.820 0.094 0.000 2.498 119 A HA 0.678 nan 4.320 nan 0.000 0.298 119 A C -2.634 175.043 177.584 0.155 0.000 1.075 119 A CA -1.335 50.770 52.037 0.113 0.000 0.714 119 A CB 2.929 22.002 19.000 0.123 0.000 1.299 119 A HN 0.053 8.169 8.150 0.104 0.097 0.407 120 S N -0.349 115.426 115.700 0.125 0.000 2.646 120 S HA 0.338 nan 4.470 nan 0.000 0.276 120 S C -0.686 173.970 174.600 0.094 0.000 1.222 120 S CA -0.722 57.552 58.200 0.124 0.000 1.014 120 S CB 1.848 65.100 63.200 0.088 0.000 0.991 120 S HN -0.108 8.261 8.310 0.099 0.000 0.533 121 I N 1.044 121.624 120.570 0.017 0.000 2.525 121 I HA 0.133 nan 4.170 nan 0.000 0.301 121 I C -1.267 174.798 176.117 -0.087 0.000 0.992 121 I CA -1.643 59.567 61.300 -0.150 0.000 1.162 121 I CB 2.479 40.161 38.000 -0.530 0.000 1.332 121 I HN 0.253 8.489 8.210 0.044 0.000 0.458 122 S N 7.184 122.834 115.700 -0.084 0.000 2.580 122 S HA 0.116 nan 4.470 nan 0.000 0.274 122 S C -0.912 173.660 174.600 -0.047 0.000 1.329 122 S CA 0.141 58.313 58.200 -0.047 0.000 1.036 122 S CB 0.699 63.877 63.200 -0.037 0.000 0.919 122 S HN 0.437 8.683 8.310 -0.107 0.000 0.515 123 L N 2.422 123.632 121.223 -0.022 0.000 2.418 123 L HA 0.190 nan 4.340 nan 0.000 0.265 123 L C -1.583 175.283 176.870 -0.005 0.000 1.143 123 L CA -2.667 52.171 54.840 -0.004 0.000 0.809 123 L CB -0.322 41.743 42.059 0.010 0.000 1.124 123 L HN 0.130 8.350 8.230 -0.017 0.000 0.456 124 P HA 0.036 nan 4.420 nan 0.000 0.271 124 P C -1.293 176.006 177.300 -0.002 0.000 1.218 124 P CA -0.280 62.817 63.100 -0.004 0.000 0.780 124 P CB 0.603 32.303 31.700 -0.001 0.000 0.901 128 c N 0.758 119.331 118.600 -0.044 0.000 2.520 128 c HA 0.132 nan 4.570 nan 0.000 0.376 128 c C 0.088 174.117 174.090 -0.102 0.000 1.268 128 c CA -0.255 56.032 56.329 -0.070 0.000 2.414 128 c CB 0.664 43.136 42.510 -0.064 0.000 2.521 128 c HN -0.033 8.172 8.230 -0.041 0.000 0.618 129 A N 2.246 124.968 122.820 -0.164 0.000 2.293 129 A HA 0.378 nan 4.320 nan 0.000 0.302 129 A C -0.793 176.678 177.584 -0.188 0.000 1.119 129 A CA -0.613 51.318 52.037 -0.178 0.000 0.823 129 A CB 1.078 19.939 19.000 -0.232 0.000 1.097 129 A HN 0.187 8.209 8.150 -0.213 0.000 0.491 133 G N 0.686 109.444 108.800 -0.071 0.000 2.284 133 G HA2 -0.316 nan 3.960 nan 0.000 0.247 133 G HA3 -0.316 nan 3.960 nan 0.000 0.247 133 G C 0.348 175.208 174.900 -0.066 0.000 1.012 133 G CA 0.027 45.091 45.100 -0.060 0.000 0.618 133 G HN 0.366 8.495 8.290 -0.077 0.114 0.521 134 T N 4.015 118.517 114.554 -0.085 0.000 2.928 134 T HA -0.150 nan 4.350 nan 0.000 0.305 134 T C -0.832 173.820 174.700 -0.080 0.000 1.035 134 T CA 1.323 63.373 62.100 -0.083 0.000 1.145 134 T CB 0.245 69.047 68.868 -0.109 0.000 0.963 134 T HN -0.451 7.663 8.240 -0.101 0.065 0.545 135 Q N 3.037 122.806 119.800 -0.052 0.000 2.243 135 Q HA 0.604 nan 4.340 nan 0.000 0.252 135 Q C -0.926 175.055 176.000 -0.031 0.000 0.909 135 Q CA -0.270 55.514 55.803 -0.033 0.000 0.922 135 Q CB 1.760 30.497 28.738 -0.003 0.000 1.215 135 Q HN 0.246 8.490 8.270 -0.044 0.000 0.427 136 c N 0.514 119.099 118.600 -0.025 0.000 3.044 136 c HA 0.800 nan 4.570 nan 0.000 0.315 136 c C -1.730 172.370 174.090 0.017 0.000 1.320 136 c CA -1.516 54.801 56.329 -0.019 0.000 1.582 136 c CB 4.167 46.645 42.510 -0.053 0.000 2.039 136 c HN 0.567 8.674 8.230 -0.023 0.109 0.466 137 L N 0.532 121.776 121.223 0.035 0.000 2.333 137 L HA 0.883 nan 4.340 nan 0.000 0.280 137 L C -2.425 174.472 176.870 0.045 0.000 1.004 137 L CA -1.131 53.745 54.840 0.059 0.000 0.820 137 L CB 3.025 45.140 42.059 0.094 0.000 1.247 137 L HN 0.624 8.873 8.230 0.031 0.000 0.416 138 I N 7.143 127.726 120.570 0.021 0.000 2.493 138 I HA 0.681 nan 4.170 nan 0.000 0.298 138 I C -1.853 174.246 176.117 -0.029 0.000 0.998 138 I CA -1.186 60.128 61.300 0.023 0.000 1.137 138 I CB 2.250 40.272 38.000 0.037 0.000 1.310 138 I HN 1.055 9.277 8.210 0.020 0.000 0.445 139 S N 3.280 118.955 115.700 -0.040 0.000 2.556 139 S HA 0.799 nan 4.470 nan 0.000 0.271 139 S C -0.878 173.616 174.600 -0.178 0.000 1.135 139 S CA -1.619 56.482 58.200 -0.166 0.000 0.858 139 S CB 3.495 66.562 63.200 -0.220 0.000 1.114 139 S HN -0.070 8.251 8.310 0.018 0.000 0.468 140 G N -0.783 107.828 108.800 -0.315 0.000 2.338 140 G HA2 0.248 nan 3.960 nan 0.000 0.295 140 G HA3 0.248 nan 3.960 nan 0.000 0.295 140 G C -2.364 172.334 174.900 -0.338 0.000 1.461 140 G CA 0.612 45.560 45.100 -0.253 0.000 0.817 140 G HN 0.546 8.598 8.290 -0.397 0.000 0.556 141 W N 1.083 122.338 121.300 -0.075 0.000 3.086 141 W HA 0.353 nan 4.660 nan 0.000 0.436 141 W C -0.438 176.098 176.519 0.028 0.000 0.939 141 W CA -0.974 56.293 57.345 -0.130 0.000 2.108 141 W CB -0.132 29.071 29.460 -0.428 0.000 1.093 141 W HN 0.599 8.949 8.180 0.283 0.000 0.783 142 G N -1.064 107.862 108.800 0.209 0.000 2.537 142 G HA2 0.035 nan 3.960 nan 0.000 0.297 142 G HA3 0.035 nan 3.960 nan 0.000 0.297 142 G C -1.153 173.662 174.900 -0.142 0.000 1.310 142 G CA -1.052 44.164 45.100 0.193 0.000 1.027 142 G HN -0.469 7.973 8.290 0.093 -0.096 0.505 143 N N -0.450 117.972 118.700 -0.464 0.000 2.356 143 N HA -0.139 nan 4.740 nan 0.000 0.252 143 N C 1.216 176.555 175.510 -0.286 0.000 1.241 143 N CA 0.842 53.477 53.050 -0.690 0.000 0.861 143 N CB 0.903 39.059 38.487 -0.551 0.000 1.075 143 N HN -0.053 8.155 8.380 -0.286 0.000 0.461 144 T N 0.492 114.908 114.554 -0.231 0.000 3.023 144 T HA 0.117 nan 4.350 nan 0.000 0.253 144 T C -0.175 174.478 174.700 -0.078 0.000 1.038 144 T CA -0.019 62.013 62.100 -0.113 0.000 0.962 144 T CB 1.180 70.003 68.868 -0.076 0.000 1.018 144 T HN 0.546 8.614 8.240 -0.287 0.000 0.521 145 K N 1.834 122.182 120.400 -0.086 0.000 2.221 145 K HA 0.402 nan 4.320 nan 0.000 0.258 145 K C 0.039 176.620 176.600 -0.031 0.000 0.944 145 K CA -2.448 53.813 56.287 -0.044 0.000 0.823 145 K CB 1.283 33.766 32.500 -0.029 0.000 1.113 145 K HN -0.833 7.565 8.250 -0.132 -0.227 0.431 146 S N 1.993 117.686 115.700 -0.012 0.000 2.387 146 S HA -0.209 nan 4.470 nan 0.000 0.226 146 S C -0.119 174.486 174.600 0.009 0.000 1.026 146 S CA 2.082 60.284 58.200 0.003 0.000 0.972 146 S CB 0.422 63.628 63.200 0.010 0.000 0.814 146 S HN 0.233 8.537 8.310 -0.010 0.000 0.477 147 S N 1.480 117.185 115.700 0.007 0.000 2.594 147 S HA 0.132 nan 4.470 nan 0.000 0.322 147 S C -0.728 173.879 174.600 0.011 0.000 1.085 147 S CA -0.626 57.582 58.200 0.013 0.000 1.116 147 S CB 0.842 64.049 63.200 0.013 0.000 0.979 147 S HN -0.585 7.727 8.310 0.003 0.000 0.465 148 G N 3.082 111.892 108.800 0.016 0.000 2.384 148 G HA2 -0.235 nan 3.960 nan 0.000 0.668 148 G HA3 -0.235 nan 3.960 nan 0.000 0.668 148 G C -2.613 172.296 174.900 0.015 0.000 1.280 148 G CA -0.929 44.183 45.100 0.020 0.000 0.992 148 G HN -0.139 8.163 8.290 0.020 0.000 0.512 149 T N -0.446 114.128 114.554 0.032 0.000 2.881 149 T HA 0.458 nan 4.350 nan 0.000 0.290 149 T C -1.467 173.263 174.700 0.049 0.000 1.000 149 T CA -0.443 61.685 62.100 0.046 0.000 0.978 149 T CB 2.455 71.409 68.868 0.143 0.000 0.997 149 T HN -0.240 8.022 8.240 0.037 0.000 0.443 150 S N 3.392 119.080 115.700 -0.020 0.000 2.616 150 S HA 0.250 nan 4.470 nan 0.000 0.276 150 S C -2.403 172.173 174.600 -0.041 0.000 1.159 150 S CA 0.433 58.658 58.200 0.041 0.000 1.000 150 S CB 1.557 64.766 63.200 0.014 0.000 1.117 150 S HN 0.805 9.405 8.310 -0.175 -0.395 0.464 151 Y N 6.091 126.424 120.300 0.056 0.000 2.328 151 Y HA 0.247 nan 4.550 nan 0.000 0.337 151 Y C -1.601 174.343 175.900 0.074 0.000 1.008 151 Y CA -2.970 55.175 58.100 0.074 0.000 1.129 151 Y CB 0.441 38.952 38.460 0.085 0.000 1.185 151 Y HN 0.033 8.531 8.280 0.364 0.000 0.476 152 P HA 0.104 nan 4.420 nan 0.000 0.276 152 P C -1.620 175.814 177.300 0.223 0.000 1.244 152 P CA -0.406 62.792 63.100 0.163 0.000 0.801 152 P CB 1.497 33.257 31.700 0.100 0.000 1.006 153 D N -0.872 119.636 120.400 0.179 0.000 2.366 153 D HA 0.051 nan 4.640 nan 0.000 0.205 153 D C -1.387 175.082 176.300 0.281 0.000 1.022 153 D CA 0.914 55.018 54.000 0.173 0.000 0.868 153 D CB 0.842 41.700 40.800 0.097 0.000 0.953 153 D HN 0.502 8.955 8.370 0.139 0.000 0.514 154 V N -8.458 111.614 119.914 0.263 0.000 2.881 154 V HA 0.576 nan 4.120 nan 0.000 0.316 154 V C -1.158 174.954 176.094 0.030 0.000 1.070 154 V CA -3.533 58.910 62.300 0.238 0.000 0.976 154 V CB 3.363 35.246 31.823 0.101 0.000 1.038 154 V HN -0.866 7.439 8.190 0.192 0.000 0.446 155 L N 1.744 122.838 121.223 -0.214 0.000 2.455 155 L HA 0.079 nan 4.340 nan 0.000 0.272 155 L C -0.390 176.224 176.870 -0.425 0.000 1.174 155 L CA 0.544 54.949 54.840 -0.726 0.000 0.869 155 L CB 0.497 42.136 42.059 -0.700 0.000 1.130 155 L HN -0.252 8.154 8.230 -0.002 -0.177 0.474 156 K N 4.355 124.483 120.400 -0.454 0.000 2.156 156 K HA 0.665 nan 4.320 nan 0.000 0.254 156 K C -1.805 174.538 176.600 -0.430 0.000 0.950 156 K CA -1.865 54.206 56.287 -0.361 0.000 0.849 156 K CB 2.302 34.654 32.500 -0.248 0.000 1.100 156 K HN -0.145 7.759 8.250 -0.576 0.000 0.434 157 c N 0.774 119.019 118.600 -0.592 0.000 2.707 157 c HA 0.980 nan 4.570 nan 0.000 0.313 157 c C -2.054 171.657 174.090 -0.632 0.000 1.209 157 c CA -0.798 55.139 56.329 -0.653 0.000 1.635 157 c CB 3.462 45.426 42.510 -0.910 0.000 2.206 157 c HN 0.491 8.295 8.230 -0.710 0.000 0.485 158 L N 1.062 122.141 121.223 -0.240 0.000 2.493 158 L HA 0.390 nan 4.340 nan 0.000 0.265 158 L C -2.819 174.124 176.870 0.121 0.000 0.954 158 L CA 0.339 55.181 54.840 0.002 0.000 0.844 158 L CB 4.241 46.322 42.059 0.037 0.000 1.302 158 L HN 0.833 8.966 8.230 -0.162 0.000 0.405 159 K N 6.877 127.416 120.400 0.232 0.000 2.201 159 K HA 0.587 nan 4.320 nan 0.000 0.278 159 K C -1.276 175.456 176.600 0.221 0.000 1.027 159 K CA -0.259 56.144 56.287 0.193 0.000 0.909 159 K CB 1.235 33.852 32.500 0.196 0.000 1.062 159 K HN 0.342 8.768 8.250 0.294 0.000 0.465 160 A N 4.789 127.675 122.820 0.109 0.000 2.589 160 A HA 0.454 nan 4.320 nan 0.000 0.296 160 A C -3.181 174.341 177.584 -0.102 0.000 1.062 160 A CA -2.380 49.658 52.037 0.003 0.000 0.686 160 A CB 2.125 21.116 19.000 -0.016 0.000 1.282 160 A HN 0.614 8.800 8.150 0.060 0.000 0.404 161 P HA 0.642 nan 4.420 nan 0.000 0.287 161 P C -1.276 175.944 177.300 -0.134 0.000 1.270 161 P CA -1.244 61.766 63.100 -0.150 0.000 0.844 161 P CB 1.263 32.874 31.700 -0.149 0.000 1.068 162 I N 0.321 120.829 120.570 -0.105 0.000 2.588 162 I HA 0.057 nan 4.170 nan 0.000 0.283 162 I C -0.151 175.937 176.117 -0.047 0.000 1.119 162 I CA 0.683 61.946 61.300 -0.063 0.000 1.419 162 I CB 0.128 38.006 38.000 -0.204 0.000 1.394 162 I HN 0.066 8.205 8.210 -0.119 0.000 0.562 163 L N 6.727 127.957 121.223 0.012 0.000 2.387 163 L HA 0.404 nan 4.340 nan 0.000 0.266 163 L C -0.533 176.349 176.870 0.019 0.000 1.059 163 L CA -1.046 53.794 54.840 0.001 0.000 0.801 163 L CB 0.785 42.850 42.059 0.010 0.000 1.223 163 L HN 0.291 8.574 8.230 0.088 0.000 0.456 164 S N -0.051 115.653 115.700 0.007 0.000 2.560 164 S HA -0.147 nan 4.470 nan 0.000 0.284 164 S C 0.577 175.198 174.600 0.034 0.000 1.327 164 S CA 0.468 58.675 58.200 0.012 0.000 1.055 164 S CB 1.104 64.307 63.200 0.006 0.000 0.868 164 S HN 0.307 8.616 8.310 -0.003 0.000 0.506 165 D N 4.298 124.722 120.400 0.039 0.000 2.218 165 D HA -0.164 nan 4.640 nan 0.000 0.204 165 D C 2.229 178.559 176.300 0.050 0.000 0.976 165 D CA 3.267 57.302 54.000 0.058 0.000 0.853 165 D CB -0.327 40.507 40.800 0.055 0.000 0.939 165 D HN 0.616 9.002 8.370 0.027 0.000 0.481 166 S N -0.558 115.162 115.700 0.033 0.000 2.356 166 S HA -0.216 nan 4.470 nan 0.000 0.223 166 S C 2.018 176.634 174.600 0.026 0.000 1.032 166 S CA 3.404 61.620 58.200 0.028 0.000 1.005 166 S CB -0.142 63.068 63.200 0.017 0.000 0.867 166 S HN -0.012 8.313 8.310 0.026 0.000 0.449 167 S N 1.457 117.170 115.700 0.021 0.000 2.453 167 S HA -0.078 nan 4.470 nan 0.000 0.231 167 S C 1.853 176.466 174.600 0.021 0.000 1.005 167 S CA 2.399 60.606 58.200 0.011 0.000 0.949 167 S CB -0.484 62.719 63.200 0.004 0.000 0.774 167 S HN -0.391 7.931 8.310 0.020 0.000 0.510 168 c N 2.896 121.528 118.600 0.053 0.000 2.462 168 c HA -0.211 nan 4.570 nan 0.000 0.278 168 c C 1.464 175.630 174.090 0.125 0.000 1.253 168 c CA 3.349 59.737 56.329 0.098 0.000 1.713 168 c CB -1.201 41.373 42.510 0.107 0.000 2.049 168 c HN -0.086 8.084 8.230 0.054 0.093 0.477 169 K N -0.756 119.704 120.400 0.100 0.000 2.288 169 K HA -0.168 nan 4.320 nan 0.000 0.201 169 K C 1.748 178.392 176.600 0.072 0.000 1.048 169 K CA 2.492 58.846 56.287 0.111 0.000 0.956 169 K CB -0.473 32.078 32.500 0.086 0.000 0.746 169 K HN -0.034 8.264 8.250 0.081 0.000 0.461 170 S N 0.213 115.930 115.700 0.028 0.000 2.428 170 S HA -0.025 4.446 4.470 0.001 0.000 0.230 170 S C 0.582 175.148 174.600 -0.057 0.000 1.014 170 S CA 0.748 58.945 58.200 -0.004 0.000 0.957 170 S CB 0.079 63.272 63.200 -0.012 0.000 0.784 170 S HN -0.237 nan 8.310 nan 0.000 0.499 171 A N -0.065 122.681 122.820 -0.123 0.000 2.014 171 A HA -0.019 nan 4.320 nan 0.000 0.218 171 A C -0.289 176.998 177.584 -0.495 0.000 1.163 171 A CA 1.588 53.411 52.037 -0.356 0.000 0.652 171 A CB 0.728 19.437 19.000 -0.486 0.000 0.808 171 A HN -0.534 7.570 8.150 -0.076 0.000 0.449 172 Y N -5.018 115.313 120.300 0.051 0.000 2.584 172 Y HA 0.403 nan 4.550 nan 0.000 0.358 172 Y C -2.794 173.165 175.900 0.098 0.000 1.028 172 Y CA -3.923 54.240 58.100 0.105 0.000 1.148 172 Y CB -0.284 38.278 38.460 0.170 0.000 1.126 172 Y HN -0.590 7.621 8.280 0.067 0.109 0.658 173 P HA -0.119 nan 4.420 nan 0.000 0.262 173 P C 0.280 177.648 177.300 0.114 0.000 1.199 173 P CA 1.096 64.261 63.100 0.108 0.000 0.763 173 P CB -0.195 31.543 31.700 0.063 0.000 0.790 174 G N 4.368 113.228 108.800 0.100 0.000 2.162 174 G HA2 -0.368 nan 3.960 nan 0.000 0.260 174 G HA3 -0.368 nan 3.960 nan 0.000 0.260 174 G C 0.186 175.141 174.900 0.092 0.000 0.976 174 G CA 0.607 45.754 45.100 0.078 0.000 0.655 174 G HN 0.545 8.895 8.290 0.099 0.000 0.533 175 Q N -2.165 117.729 119.800 0.156 0.000 2.246 175 Q HA 0.051 nan 4.340 nan 0.000 0.222 175 Q C -0.533 175.603 176.000 0.226 0.000 0.851 175 Q CA -0.240 55.664 55.803 0.168 0.000 0.945 175 Q CB 1.415 30.305 28.738 0.253 0.000 1.122 175 Q HN -0.363 7.981 8.270 0.198 0.044 0.508 176 I N -0.157 120.537 120.570 0.207 0.000 2.331 176 I HA -0.029 nan 4.170 nan 0.000 0.292 176 I C -0.500 175.693 176.117 0.126 0.000 0.998 176 I CA -1.806 59.603 61.300 0.182 0.000 1.267 176 I CB -0.410 37.681 38.000 0.152 0.000 1.386 176 I HN -0.190 8.126 8.210 0.176 0.000 0.476 177 T N -0.731 113.893 114.554 0.118 0.000 2.889 177 T HA 0.366 nan 4.350 nan 0.000 0.278 177 T C 1.434 176.184 174.700 0.083 0.000 0.995 177 T CA -2.190 59.960 62.100 0.082 0.000 0.966 177 T CB 2.941 71.850 68.868 0.067 0.000 1.237 177 T HN -0.628 7.697 8.240 0.142 0.000 0.591 178 S N -0.263 115.473 115.700 0.060 0.000 2.507 178 S HA -0.112 nan 4.470 nan 0.000 0.235 178 S C 0.561 175.204 174.600 0.070 0.000 0.988 178 S CA 2.224 60.456 58.200 0.054 0.000 0.944 178 S CB -0.686 62.527 63.200 0.022 0.000 0.762 178 S HN 0.194 8.531 8.310 0.045 0.000 0.526 179 N N 0.848 119.602 118.700 0.091 0.000 2.276 179 N HA 0.144 nan 4.740 nan 0.000 0.212 179 N C -1.885 173.744 175.510 0.198 0.000 1.127 179 N CA 0.482 53.618 53.050 0.143 0.000 0.834 179 N CB 0.536 39.127 38.487 0.172 0.000 1.014 179 N HN -0.553 7.794 8.380 0.089 0.086 0.491 180 M N -0.974 118.728 119.600 0.170 0.000 2.446 180 M HA 0.436 nan 4.480 nan 0.000 0.294 180 M C -2.241 174.163 176.300 0.173 0.000 1.158 180 M CA -0.138 55.231 55.300 0.115 0.000 0.899 180 M CB 4.775 37.425 32.600 0.083 0.000 1.687 180 M HN -0.810 7.496 8.290 0.159 0.079 0.455 181 F N -3.488 116.503 119.950 0.068 0.000 2.620 181 F HA 0.615 nan 4.527 nan 0.000 0.320 181 F C -2.231 173.612 175.800 0.072 0.000 1.069 181 F CA -2.829 55.203 58.000 0.053 0.000 0.953 181 F CB 3.025 42.052 39.000 0.045 0.000 1.322 181 F HN 0.269 8.384 8.300 -0.309 0.000 0.479 182 c N -0.004 118.739 118.600 0.238 0.000 2.366 182 c HA 0.800 nan 4.570 nan 0.000 0.345 182 c C -1.229 173.041 174.090 0.301 0.000 1.209 182 c CA -0.909 55.523 56.329 0.171 0.000 2.050 182 c CB 1.612 44.186 42.510 0.108 0.000 2.359 182 c HN 0.839 9.224 8.230 0.259 0.000 0.527 183 A N 2.380 125.352 122.820 0.253 0.000 2.476 183 A HA 0.529 nan 4.320 nan 0.000 0.280 183 A C -2.508 175.116 177.584 0.067 0.000 1.081 183 A CA 0.022 52.113 52.037 0.089 0.000 0.753 183 A CB 2.317 21.261 19.000 -0.093 0.000 1.248 183 A HN 0.382 8.740 8.150 0.346 0.000 0.424 184 Y N 2.612 122.945 120.300 0.055 0.000 2.383 184 Y HA -0.043 nan 4.550 nan 0.000 0.344 184 Y C 1.011 176.927 175.900 0.027 0.000 0.986 184 Y CA -0.947 57.175 58.100 0.036 0.000 1.175 184 Y CB 0.638 39.118 38.460 0.032 0.000 1.152 184 Y HN 0.188 8.551 8.280 0.137 0.000 0.511 185 L N 5.110 126.404 121.223 0.119 0.000 2.275 185 L HA -0.305 nan 4.340 nan 0.000 0.215 185 L C 1.362 178.277 176.870 0.074 0.000 1.119 185 L CA 2.397 57.278 54.840 0.069 0.000 0.790 185 L CB -0.450 41.628 42.059 0.032 0.000 0.919 185 L HN 0.466 8.755 8.230 0.099 0.000 0.443 186 E N -2.388 117.874 120.200 0.103 0.000 2.478 186 E HA -0.146 nan 4.350 nan 0.000 0.198 186 E C 0.348 176.984 176.600 0.060 0.000 1.046 186 E CA -0.069 56.372 56.400 0.068 0.000 0.870 186 E CB -0.400 29.337 29.700 0.062 0.000 0.818 186 E HN 0.080 8.509 8.360 0.147 0.019 0.527 187 G N 0.699 109.555 108.800 0.092 0.000 3.399 187 G HA2 -0.421 nan 3.960 nan 0.000 0.685 187 G HA3 -0.421 nan 3.960 nan 0.000 0.685 187 G C -0.953 173.976 174.900 0.049 0.000 0.952 187 G CA -0.229 44.916 45.100 0.076 0.000 0.793 187 G HN -0.533 7.671 8.290 0.142 0.171 0.492 188 K N 1.278 121.696 120.400 0.029 0.000 7.188 188 K HA -0.581 nan 4.320 nan 0.000 0.734 188 K C -2.432 174.280 176.600 0.186 0.000 2.514 188 K CA 0.718 57.041 56.287 0.060 0.000 1.818 188 K CB 0.192 32.648 32.500 -0.074 0.000 2.025 188 K HN 0.348 8.644 8.250 0.078 0.000 0.292 189 D N -0.946 119.537 120.400 0.139 0.000 2.742 189 D HA 0.147 nan 4.640 nan 0.000 0.262 189 D C -0.479 175.888 176.300 0.113 0.000 1.240 189 D CA -0.428 53.661 54.000 0.149 0.000 0.752 189 D CB 2.769 43.635 40.800 0.110 0.000 1.290 189 D HN -0.217 8.209 8.370 0.093 0.000 0.420 190 S N 1.482 117.263 115.700 0.135 0.000 2.641 190 S HA 0.723 5.193 4.470 0.001 0.000 0.261 190 S C -1.091 173.540 174.600 0.050 0.000 1.257 190 S CA -0.169 58.090 58.200 0.098 0.000 0.983 190 S CB 1.327 64.614 63.200 0.145 0.000 0.990 190 S HN 0.180 nan 8.310 nan 0.000 0.572 191 c N -1.943 116.687 118.600 0.049 0.000 3.284 191 c HA 0.158 nan 4.570 nan 0.000 0.348 191 c C -0.382 173.760 174.090 0.087 0.000 1.448 191 c CA -0.362 55.992 56.329 0.043 0.000 1.223 191 c CB 2.429 44.941 42.510 0.003 0.000 1.588 191 c HN 0.260 8.662 8.230 0.067 -0.132 0.451 192 Q N 1.576 121.443 119.800 0.111 0.000 2.337 192 Q HA -0.018 4.323 4.340 0.001 0.000 0.270 192 Q C 0.211 176.367 176.000 0.260 0.000 1.002 192 Q CA 0.524 56.442 55.803 0.192 0.000 0.888 192 Q CB 0.179 29.038 28.738 0.201 0.000 1.222 192 Q HN 0.477 nan 8.270 nan 0.000 0.400 193 G N 6.287 115.271 108.800 0.306 0.000 2.284 193 G HA2 -0.380 nan 3.960 nan 0.000 0.216 193 G HA3 -0.380 nan 3.960 nan 0.000 0.216 193 G C 0.549 175.673 174.900 0.374 0.000 1.009 193 G CA 0.748 46.100 45.100 0.419 0.000 0.625 193 G HN 0.501 8.951 8.290 0.266 0.000 0.501 194 D N 2.561 123.107 120.400 0.245 0.000 2.333 194 D HA 0.010 nan 4.640 nan 0.000 0.208 194 D C 0.243 176.641 176.300 0.162 0.000 0.984 194 D CA 1.474 55.589 54.000 0.192 0.000 0.873 194 D CB 0.343 41.219 40.800 0.126 0.000 0.935 194 D HN -0.041 8.365 8.370 0.206 0.087 0.521 195 S N -0.192 115.606 115.700 0.163 0.000 3.129 195 S HA -0.388 nan 4.470 nan 0.000 0.371 195 S C 1.194 175.804 174.600 0.016 0.000 1.196 195 S CA 2.055 60.334 58.200 0.133 0.000 0.989 195 S CB -0.860 62.413 63.200 0.122 0.000 0.695 195 S HN -0.441 7.949 8.310 0.191 0.035 0.499 196 G N 5.267 114.080 108.800 0.022 0.000 2.205 196 G HA2 -0.453 nan 3.960 nan 0.000 0.261 196 G HA3 -0.453 nan 3.960 nan 0.000 0.261 196 G C -0.447 174.495 174.900 0.070 0.000 0.980 196 G CA 0.382 45.483 45.100 0.002 0.000 0.632 196 G HN 0.824 9.061 8.290 0.090 0.107 0.533 197 G N 0.353 109.218 108.800 0.109 0.000 2.599 197 G HA2 0.309 nan 3.960 nan 0.000 0.264 197 G HA3 0.309 nan 3.960 nan 0.000 0.264 197 G C -2.705 172.290 174.900 0.158 0.000 1.200 197 G CA -2.068 43.114 45.100 0.137 0.000 0.896 197 G HN -0.321 7.954 8.290 0.112 0.082 0.536 198 P HA 0.234 nan 4.420 nan 0.000 0.279 198 P C -1.789 175.602 177.300 0.151 0.000 1.239 198 P CA -0.475 62.736 63.100 0.184 0.000 0.789 198 P CB 0.744 32.627 31.700 0.305 0.000 0.933 199 V N 2.016 121.999 119.914 0.114 0.000 2.349 199 V HA 0.371 nan 4.120 nan 0.000 0.284 199 V C -1.237 174.883 176.094 0.044 0.000 1.014 199 V CA -0.763 61.571 62.300 0.055 0.000 0.826 199 V CB 1.234 33.062 31.823 0.010 0.000 1.009 199 V HN -0.197 8.066 8.190 0.121 0.000 0.431 200 V N 7.645 127.574 119.914 0.026 0.000 2.417 200 V HA 0.685 nan 4.120 nan 0.000 0.291 200 V C -1.550 174.535 176.094 -0.015 0.000 1.024 200 V CA -1.413 60.873 62.300 -0.023 0.000 0.861 200 V CB 2.474 34.264 31.823 -0.057 0.000 0.985 200 V HN 0.595 8.817 8.190 0.053 0.000 0.436 201 c N 6.894 125.470 118.600 -0.040 0.000 2.431 201 c HA 0.545 nan 4.570 nan 0.000 0.321 201 c C 0.161 174.223 174.090 -0.047 0.000 1.202 201 c CA -1.908 54.392 56.329 -0.048 0.000 1.398 201 c CB 2.316 44.774 42.510 -0.086 0.000 2.047 201 c HN 0.395 8.594 8.230 -0.051 0.000 0.465 202 S N 4.490 120.171 115.700 -0.032 0.000 3.614 202 S HA -0.442 nan 4.470 nan 0.000 0.360 202 S C 0.192 174.775 174.600 -0.028 0.000 1.023 202 S CA 1.056 59.240 58.200 -0.027 0.000 1.114 202 S CB -1.054 62.125 63.200 -0.035 0.000 0.907 202 S HN 1.147 9.443 8.310 -0.023 0.000 0.470 203 G N -5.012 103.772 108.800 -0.027 0.000 2.148 203 G HA2 -0.449 nan 3.960 nan 0.000 0.254 203 G HA3 -0.449 nan 3.960 nan 0.000 0.254 203 G C -0.799 174.060 174.900 -0.068 0.000 0.981 203 G CA 0.459 45.537 45.100 -0.037 0.000 0.670 203 G HN 0.413 8.664 8.290 -0.022 0.026 0.528 210 Q N 1.162 120.991 119.800 0.048 0.000 2.378 210 Q HA 0.257 nan 4.340 nan 0.000 0.216 210 Q C -0.600 175.577 176.000 0.294 0.000 0.892 210 Q CA -0.189 55.668 55.803 0.091 0.000 0.931 210 Q CB 2.375 31.090 28.738 -0.038 0.000 1.086 210 Q HN 0.486 8.775 8.270 0.031 0.000 0.528 211 G N -3.074 105.906 108.800 0.301 0.000 2.690 211 G HA2 0.547 nan 3.960 nan 0.000 0.293 211 G HA3 0.547 nan 3.960 nan 0.000 0.293 211 G C -3.210 171.824 174.900 0.223 0.000 1.399 211 G CA -0.360 44.960 45.100 0.366 0.000 0.890 211 G HN -0.472 7.931 8.290 0.189 0.000 0.485 212 I N 0.012 120.702 120.570 0.199 0.000 2.498 212 I HA 0.401 nan 4.170 nan 0.000 0.290 212 I C -0.522 175.716 176.117 0.203 0.000 1.032 212 I CA -1.498 59.906 61.300 0.174 0.000 1.073 212 I CB 3.873 41.940 38.000 0.111 0.000 1.251 212 I HN -0.376 8.015 8.210 0.167 -0.080 0.426 213 V N 6.970 127.014 119.914 0.217 0.000 2.458 213 V HA -0.193 nan 4.120 nan 0.000 0.287 213 V C -0.757 175.375 176.094 0.064 0.000 1.009 213 V CA 1.805 64.160 62.300 0.091 0.000 1.091 213 V CB -2.017 29.891 31.823 0.143 0.000 0.960 213 V HN 0.464 8.780 8.190 0.210 0.000 0.476 214 S N 8.744 124.381 115.700 -0.105 0.000 2.877 214 S HA 0.543 nan 4.470 nan 0.000 0.230 214 S C -1.033 173.582 174.600 0.025 0.000 0.999 214 S CA 0.750 58.996 58.200 0.077 0.000 0.866 214 S CB 1.850 65.091 63.200 0.068 0.000 0.819 214 S HN 0.035 8.084 8.310 -0.435 0.000 0.607 215 W N -2.416 118.674 121.300 -0.351 0.000 2.895 215 W HA 0.272 nan 4.660 nan 0.000 0.377 215 W C -2.688 173.637 176.519 -0.324 0.000 1.191 215 W CA -0.656 56.493 57.345 -0.325 0.000 1.179 215 W CB 2.011 31.273 29.460 -0.330 0.000 1.469 215 W HN -0.002 7.886 8.180 -0.486 0.000 0.577 216 G N -1.258 107.598 108.800 0.093 0.000 2.348 216 G HA2 0.110 nan 3.960 nan 0.000 0.296 216 G HA3 0.110 nan 3.960 nan 0.000 0.296 216 G C -2.018 173.028 174.900 0.244 0.000 1.258 216 G CA 0.002 45.073 45.100 -0.049 0.000 0.868 216 G HN -0.095 8.410 8.290 0.359 0.000 0.488 220 c N 2.613 121.246 118.600 0.054 0.000 3.236 220 c HA 0.199 nan 4.570 nan 0.000 0.208 220 c C -1.526 172.591 174.090 0.045 0.000 1.879 220 c CA -0.770 55.586 56.329 0.045 0.000 1.262 220 c CB -1.425 41.102 42.510 0.027 0.000 2.186 220 c HN 0.314 8.574 8.230 0.050 0.000 0.552 221 Q N -1.257 118.574 119.800 0.050 0.000 2.964 221 Q HA 0.074 nan 4.340 nan 0.000 0.215 221 Q C -1.776 174.245 176.000 0.035 0.000 1.019 221 Q CA -0.253 55.573 55.803 0.039 0.000 0.990 221 Q CB 2.357 31.119 28.738 0.040 0.000 2.131 221 Q HN 0.034 8.339 8.270 0.058 0.000 0.522 222 K N 3.919 124.333 120.400 0.024 0.000 2.451 222 K HA -0.225 nan 4.320 nan 0.000 0.280 222 K C -0.136 176.462 176.600 -0.004 0.000 1.020 222 K CA 0.911 57.209 56.287 0.018 0.000 1.008 222 K CB 0.020 32.528 32.500 0.013 0.000 0.917 222 K HN 0.252 8.514 8.250 0.020 0.000 0.478 223 N N 2.114 120.808 118.700 -0.010 0.000 2.828 223 N HA -0.434 nan 4.740 nan 0.000 0.248 223 N C -1.443 173.997 175.510 -0.117 0.000 1.044 223 N CA 1.964 54.983 53.050 -0.052 0.000 0.851 223 N CB -0.395 38.055 38.487 -0.062 0.000 1.136 223 N HN 0.756 9.032 8.380 0.014 0.112 0.572 224 K N -1.371 118.986 120.400 -0.071 0.000 2.753 224 K HA 0.444 nan 4.320 nan 0.000 0.185 224 K C -2.894 173.745 176.600 0.065 0.000 1.071 224 K CA -2.714 53.519 56.287 -0.090 0.000 0.999 224 K CB 0.511 33.006 32.500 -0.008 0.000 1.244 224 K HN -0.709 7.481 8.250 -0.014 0.052 0.594 225 P HA 0.090 nan 4.420 nan 0.000 0.272 225 P C -0.335 177.010 177.300 0.074 0.000 1.240 225 P CA -0.688 62.475 63.100 0.105 0.000 0.791 225 P CB 0.829 32.579 31.700 0.083 0.000 0.978 226 G N -1.810 107.015 108.800 0.041 0.000 2.491 226 G HA2 -0.017 nan 3.960 nan 0.000 0.242 226 G HA3 -0.017 nan 3.960 nan 0.000 0.242 226 G C -1.212 173.430 174.900 -0.431 0.000 1.266 226 G CA -0.182 44.790 45.100 -0.214 0.000 0.844 226 G HN -0.383 7.985 8.290 0.131 0.000 0.571 227 V N 2.919 122.270 119.914 -0.938 0.000 2.483 227 V HA 0.700 nan 4.120 nan 0.000 0.295 227 V C -1.007 174.411 176.094 -1.126 0.000 1.035 227 V CA -0.971 60.703 62.300 -1.044 0.000 0.896 227 V CB 1.200 31.906 31.823 -1.861 0.000 0.986 227 V HN 0.382 7.981 8.190 -0.986 0.000 0.447 228 Y N 3.764 123.668 120.300 -0.660 0.000 2.512 228 Y HA 0.409 nan 4.550 nan 0.000 0.348 228 Y C -0.433 175.187 175.900 -0.467 0.000 0.990 228 Y CA -2.149 55.579 58.100 -0.619 0.000 1.033 228 Y CB 4.176 42.010 38.460 -1.042 0.000 1.259 228 Y HN 0.638 8.570 8.280 -0.580 0.000 0.461 229 T N 4.678 119.199 114.554 -0.055 0.000 2.901 229 T HA -0.009 nan 4.350 nan 0.000 0.301 229 T C -0.622 174.209 174.700 0.219 0.000 1.012 229 T CA 0.949 63.098 62.100 0.082 0.000 1.135 229 T CB 0.010 68.913 68.868 0.059 0.000 0.936 229 T HN 0.348 8.584 8.240 -0.006 0.000 0.539 230 K N 7.279 127.897 120.400 0.364 0.000 2.206 230 K HA 0.185 nan 4.320 nan 0.000 0.268 230 K C 0.873 177.739 176.600 0.443 0.000 1.111 230 K CA -1.104 55.478 56.287 0.492 0.000 0.955 230 K CB 0.011 32.764 32.500 0.421 0.000 1.406 230 K HN 0.099 8.460 8.250 0.346 0.097 0.427 231 V N 5.010 125.168 119.914 0.405 0.000 2.469 231 V HA -0.417 nan 4.120 nan 0.000 0.251 231 V C 1.488 177.764 176.094 0.303 0.000 1.064 231 V CA 3.694 66.224 62.300 0.382 0.000 1.066 231 V CB -0.691 31.279 31.823 0.246 0.000 0.667 231 V HN 0.339 8.777 8.190 0.413 0.000 0.461 232 c N -1.848 116.859 118.600 0.178 0.000 2.419 232 c HA -0.247 nan 4.570 nan 0.000 0.281 232 c C 2.007 176.121 174.090 0.039 0.000 1.336 232 c CA 2.217 58.598 56.329 0.088 0.000 1.770 232 c CB -2.009 40.520 42.510 0.033 0.000 1.929 232 c HN 0.344 8.663 8.230 0.176 0.017 0.509 233 N N 1.615 120.297 118.700 -0.031 0.000 2.550 233 N HA -0.172 nan 4.740 nan 0.000 0.186 233 N C 0.581 175.852 175.510 -0.398 0.000 1.110 233 N CA 1.662 54.552 53.050 -0.266 0.000 0.912 233 N CB -0.363 37.823 38.487 -0.502 0.000 0.968 233 N HN -0.236 8.152 8.380 0.043 0.017 0.448 234 Y N -4.252 116.130 120.300 0.138 0.000 2.557 234 Y HA 0.118 nan 4.550 nan 0.000 0.247 234 Y C 0.130 176.171 175.900 0.235 0.000 1.164 234 Y CA -0.122 58.117 58.100 0.232 0.000 1.218 234 Y CB 0.746 39.381 38.460 0.292 0.000 1.210 234 Y HN 0.041 8.231 8.280 0.173 0.195 0.529 235 V N 1.026 121.074 119.914 0.223 0.000 2.343 235 V HA -0.558 nan 4.120 nan 0.000 0.247 235 V C 2.161 178.315 176.094 0.100 0.000 1.051 235 V CA 3.981 66.365 62.300 0.140 0.000 1.036 235 V CB -1.075 30.794 31.823 0.077 0.000 0.654 235 V HN 0.141 8.426 8.190 0.159 0.000 0.451 236 S N 1.258 117.022 115.700 0.107 0.000 2.356 236 S HA -0.238 4.232 4.470 0.001 0.000 0.223 236 S C 1.505 176.165 174.600 0.099 0.000 1.032 236 S CA 2.159 60.406 58.200 0.078 0.000 1.005 236 S CB -0.254 62.993 63.200 0.079 0.000 0.867 236 S HN 0.150 nan 8.310 nan 0.000 0.449 237 W N 2.014 123.350 121.300 0.061 0.000 2.358 237 W HA -0.248 nan 4.660 nan 0.000 0.303 237 W C 1.229 177.756 176.519 0.013 0.000 1.208 237 W CA 2.234 59.617 57.345 0.063 0.000 1.274 237 W CB 0.311 29.882 29.460 0.186 0.000 1.138 237 W HN -0.303 8.112 8.180 0.392 0.000 0.515 238 I N -0.878 119.625 120.570 -0.111 0.000 2.142 238 I HA -0.679 nan 4.170 nan 0.000 0.240 238 I C 1.666 177.529 176.117 -0.424 0.000 1.078 238 I CA 4.208 65.268 61.300 -0.400 0.000 1.343 238 I CB -0.104 37.836 38.000 -0.101 0.000 1.046 238 I HN 0.002 8.349 8.210 0.227 0.000 0.405 239 K N -3.019 117.241 120.400 -0.233 0.000 2.097 239 K HA -0.369 nan 4.320 nan 0.000 0.206 239 K C 2.468 178.915 176.600 -0.256 0.000 1.049 239 K CA 3.019 59.172 56.287 -0.223 0.000 0.933 239 K CB -0.046 32.383 32.500 -0.118 0.000 0.717 239 K HN -0.092 8.084 8.250 -0.125 0.000 0.442 240 Q N -0.748 118.913 119.800 -0.231 0.000 2.079 240 Q HA -0.270 nan 4.340 nan 0.000 0.200 240 Q C 2.280 178.100 176.000 -0.300 0.000 0.974 240 Q CA 3.589 59.270 55.803 -0.203 0.000 0.840 240 Q CB -0.001 28.664 28.738 -0.121 0.000 0.898 240 Q HN -0.052 8.102 8.270 -0.193 0.000 0.430 241 T N 2.148 116.399 114.554 -0.505 0.000 2.737 241 T HA -0.165 nan 4.350 nan 0.000 0.265 241 T C 2.679 177.009 174.700 -0.617 0.000 1.038 241 T CA 3.032 64.789 62.100 -0.571 0.000 1.144 241 T CB -0.708 67.601 68.868 -0.932 0.000 0.866 241 T HN 0.069 7.939 8.240 -0.617 0.000 0.434 242 I N 0.510 120.565 120.570 -0.859 0.000 2.361 242 I HA -0.072 4.098 4.170 0.001 0.000 0.251 242 I C 1.627 177.479 176.117 -0.442 0.000 1.133 242 I CA 1.540 62.153 61.300 -1.145 0.000 1.413 242 I CB -0.449 36.748 38.000 -1.338 0.000 1.073 242 I HN -0.167 nan 8.210 nan 0.000 0.424 243 A N 0.236 122.878 122.820 -0.297 0.000 2.066 243 A HA -0.110 nan 4.320 nan 0.000 0.218 243 A C 0.907 178.451 177.584 -0.066 0.000 1.157 243 A CA 1.838 53.797 52.037 -0.131 0.000 0.670 243 A CB 0.098 19.031 19.000 -0.111 0.000 0.804 243 A HN -0.059 7.879 8.150 -0.340 0.008 0.453 244 S N -3.601 112.048 115.700 -0.085 0.000 2.568 244 S HA 0.173 nan 4.470 nan 0.000 0.232 244 S C -0.829 173.791 174.600 0.032 0.000 0.975 244 S CA 0.283 58.468 58.200 -0.025 0.000 0.949 244 S CB 0.759 63.935 63.200 -0.040 0.000 0.829 244 S HN -0.504 7.560 8.310 -0.160 0.150 0.479 245 N N 0.000 118.759 118.700 0.099 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.191 53.050 0.236 0.000 0.885 245 N CB 0.000 38.702 38.487 0.358 0.000 1.341 245 N HN 0.000 8.373 8.380 0.090 0.061 0.667