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 2akr_1_C DATA FIRST_RESID 7 DATA SEQUENCE NYTFRCLQMS SFANRSWSRT DSVVWLGDLQ THRWSNDSAT ISFTKPWSQG DATA SEQUENCE KLSNQQWEKL QHMFQVYRVS FTRDIQELVK MMSPKEDYPI EIQLSAGcEM DATA SEQUENCE YPGNASESFL HVAFQGKYVV RFWGTSWQTV PGAPSWLDLP IKVLNADQGT DATA SEQUENCE SATVQMLLND TcPLFVRGLL EAGKSDLEKQ EKPVAWLSSV PXXXXGHRQL DATA SEQUENCE VcHVSGFYPK PVWVMWMRGD QEQQGTHRGD FLPNADETWY LQATLDVEAG DATA SEQUENCE EEAGLAcRVK HSSLGGQDII LYW 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.392 175.510 -0.196 0.000 1.280 7 N CA 0.000 52.954 53.050 -0.160 0.000 0.885 7 N CB 0.000 38.449 38.487 -0.064 0.000 1.341 8 Y N 1.238 121.492 120.300 -0.076 0.000 2.316 8 Y HA 0.413 4.963 4.550 0.000 0.000 0.331 8 Y C 0.043 175.954 175.900 0.019 0.000 1.083 8 Y CA 0.282 58.383 58.100 0.003 0.000 1.206 8 Y CB 1.431 39.917 38.460 0.042 0.000 1.195 8 Y HN 0.051 nan 8.280 nan 0.000 0.497 9 T N 5.566 120.274 114.554 0.257 0.000 2.758 9 T HA 0.226 4.576 4.350 0.000 0.000 0.285 9 T C -1.078 173.882 174.700 0.433 0.000 0.981 9 T CA -0.473 61.798 62.100 0.285 0.000 0.965 9 T CB 0.027 68.999 68.868 0.173 0.000 0.927 9 T HN 0.332 nan 8.240 nan 0.000 0.448 10 F N 4.400 124.521 119.950 0.284 0.000 2.411 10 F HA 0.541 5.068 4.527 0.000 0.000 0.355 10 F C 0.298 176.304 175.800 0.343 0.000 1.117 10 F CA -0.996 57.177 58.000 0.287 0.000 1.139 10 F CB 0.466 39.592 39.000 0.211 0.000 1.120 10 F HN 0.381 nan 8.300 nan 0.000 0.493 11 R N 5.405 125.857 120.500 -0.079 0.000 2.480 11 R HA 0.494 4.834 4.340 0.000 0.000 0.306 11 R C -1.513 174.667 176.300 -0.201 0.000 0.958 11 R CA -0.729 55.403 56.100 0.052 0.000 0.861 11 R CB 1.389 31.837 30.300 0.246 0.000 1.171 11 R HN 0.600 nan 8.270 nan 0.000 0.445 12 C N 4.721 123.901 119.300 -0.200 0.000 2.265 12 C HA 0.443 4.904 4.460 0.000 0.000 0.332 12 C C 0.048 175.056 174.990 0.030 0.000 1.248 12 C CA -0.724 58.206 59.018 -0.147 0.000 1.727 12 C CB -0.371 27.264 27.740 -0.176 0.000 2.348 12 C HN 0.617 nan 8.230 nan 0.000 0.519 13 L N 4.267 125.545 121.223 0.091 0.000 2.294 13 L HA 0.476 4.817 4.340 0.000 0.000 0.283 13 L C -0.013 176.925 176.870 0.113 0.000 1.015 13 L CA 0.025 54.953 54.840 0.147 0.000 0.831 13 L CB 0.873 43.068 42.059 0.227 0.000 1.217 13 L HN 0.706 nan 8.230 nan 0.000 0.420 14 Q N 4.331 124.191 119.800 0.101 0.000 2.293 14 Q HA 0.622 4.962 4.340 0.000 0.000 0.261 14 Q C -1.318 174.734 176.000 0.086 0.000 0.960 14 Q CA -0.688 55.154 55.803 0.065 0.000 0.882 14 Q CB 1.905 30.660 28.738 0.028 0.000 1.275 14 Q HN 0.607 nan 8.270 nan 0.000 0.445 15 M N 2.340 121.981 119.600 0.068 0.000 2.134 15 M HA 0.362 4.842 4.480 0.000 0.000 0.310 15 M C -1.130 175.217 176.300 0.079 0.000 0.966 15 M CA -0.316 55.044 55.300 0.101 0.000 0.922 15 M CB 2.351 35.008 32.600 0.095 0.000 1.537 15 M HN 0.399 nan 8.290 nan 0.000 0.424 16 S N 1.370 117.169 115.700 0.165 0.000 2.519 16 S HA 0.664 5.134 4.470 0.000 0.000 0.309 16 S C -0.748 173.960 174.600 0.181 0.000 1.100 16 S CA -0.751 57.539 58.200 0.150 0.000 1.059 16 S CB 1.690 65.163 63.200 0.455 0.000 1.008 16 S HN 0.609 nan 8.310 nan 0.000 0.478 17 S N 2.620 118.298 115.700 -0.036 0.000 2.519 17 S HA 0.621 5.091 4.470 0.000 0.000 0.309 17 S C -1.254 173.303 174.600 -0.071 0.000 1.100 17 S CA -0.561 57.717 58.200 0.130 0.000 1.059 17 S CB 0.363 63.713 63.200 0.249 0.000 1.008 17 S HN 0.536 nan 8.310 nan 0.000 0.478 18 F N 1.726 121.856 119.950 0.301 0.000 2.382 18 F HA 0.515 5.041 4.527 -0.000 0.000 0.361 18 F C 0.972 176.981 175.800 0.347 0.000 1.109 18 F CA -0.949 57.244 58.000 0.322 0.000 1.031 18 F CB 1.005 40.197 39.000 0.321 0.000 1.234 18 F HN 0.724 nan 8.300 nan 0.000 0.445 19 A N 3.022 126.090 122.820 0.413 0.000 1.898 19 A HA 0.120 4.440 4.320 0.000 0.000 0.214 19 A C 0.700 178.233 177.584 -0.084 0.000 1.183 19 A CA 1.624 53.762 52.037 0.167 0.000 0.622 19 A CB -0.349 18.643 19.000 -0.013 0.000 0.824 19 A HN 0.811 nan 8.150 nan 0.000 0.444 20 N N -3.779 114.722 118.700 -0.332 0.000 3.496 20 N HA 0.211 4.951 4.740 0.000 0.000 0.331 20 N C 0.029 175.135 175.510 -0.674 0.000 1.532 20 N CA -0.554 51.854 53.050 -1.070 0.000 0.863 20 N CB 0.008 38.194 38.487 -0.501 0.000 1.927 20 N HN -0.073 nan 8.380 nan 0.000 0.529 21 R N -0.506 119.715 120.500 -0.464 0.000 2.148 21 R HA 0.048 4.389 4.340 0.000 0.000 0.223 21 R C 0.662 176.950 176.300 -0.019 0.000 1.088 21 R CA 1.682 57.717 56.100 -0.109 0.000 0.985 21 R CB -0.259 30.025 30.300 -0.026 0.000 0.880 21 R HN 0.714 nan 8.270 nan 0.000 0.451 22 S N -1.951 113.740 115.700 -0.015 0.000 2.540 22 S HA 0.042 4.512 4.470 0.000 0.000 0.218 22 S C -0.145 174.519 174.600 0.106 0.000 0.977 22 S CA -0.594 57.630 58.200 0.040 0.000 0.918 22 S CB 0.141 63.363 63.200 0.037 0.000 0.806 22 S HN 0.346 nan 8.310 nan 0.000 0.496 23 W N 2.456 123.702 121.300 -0.089 0.000 2.830 23 W HA 0.627 5.287 4.660 0.001 0.000 0.335 23 W C -1.062 175.395 176.519 -0.104 0.000 1.043 23 W CA -0.204 57.087 57.345 -0.089 0.000 1.239 23 W CB 1.792 31.199 29.460 -0.088 0.000 1.378 23 W HN 0.173 nan 8.180 nan 0.000 0.456 24 S N 4.770 120.136 115.700 -0.555 0.000 2.565 24 S HA 0.861 5.331 4.470 0.000 0.000 0.269 24 S C -1.204 172.805 174.600 -0.985 0.000 1.153 24 S CA -1.315 56.487 58.200 -0.663 0.000 0.835 24 S CB 2.376 65.205 63.200 -0.618 0.000 1.122 24 S HN 0.738 nan 8.310 nan 0.000 0.462 25 R N -0.274 119.737 120.500 -0.816 0.000 2.680 25 R HA 0.784 5.124 4.340 0.000 0.000 0.269 25 R C -1.802 174.250 176.300 -0.413 0.000 1.026 25 R CA -0.838 54.900 56.100 -0.602 0.000 0.889 25 R CB 1.458 31.410 30.300 -0.579 0.000 1.241 25 R HN 0.555 nan 8.270 nan 0.000 0.463 26 T N 1.453 115.802 114.554 -0.341 0.000 2.881 26 T HA 0.369 4.719 4.350 0.000 0.000 0.291 26 T C -1.545 172.988 174.700 -0.280 0.000 0.990 26 T CA -0.571 61.377 62.100 -0.254 0.000 0.976 26 T CB 1.444 70.163 68.868 -0.249 0.000 0.970 26 T HN 0.600 nan 8.240 nan 0.000 0.438 27 D N 1.223 121.522 120.400 -0.169 0.000 2.646 27 D HA 0.645 5.285 4.640 0.000 0.000 0.245 27 D C -0.705 175.565 176.300 -0.051 0.000 1.099 27 D CA -0.444 53.479 54.000 -0.128 0.000 0.849 27 D CB 1.671 42.436 40.800 -0.058 0.000 1.448 27 D HN 0.292 nan 8.370 nan 0.000 0.489 28 S N 0.352 116.047 115.700 -0.008 0.000 2.536 28 S HA 0.772 5.242 4.470 0.000 0.000 0.298 28 S C -0.714 173.934 174.600 0.079 0.000 1.083 28 S CA -0.836 57.401 58.200 0.062 0.000 0.995 28 S CB 1.654 64.916 63.200 0.103 0.000 1.058 28 S HN 0.382 nan 8.310 nan 0.000 0.488 29 V N -0.327 119.625 119.914 0.064 0.000 2.914 29 V HA 0.942 5.062 4.120 0.000 0.000 0.314 29 V C -0.996 175.049 176.094 -0.081 0.000 1.084 29 V CA -0.734 61.550 62.300 -0.027 0.000 0.963 29 V CB 1.603 33.416 31.823 -0.016 0.000 1.025 29 V HN 0.567 nan 8.190 nan 0.000 0.432 30 V N 2.510 122.276 119.914 -0.247 0.000 2.656 30 V HA 0.624 4.744 4.120 0.000 0.000 0.307 30 V C -1.233 174.649 176.094 -0.353 0.000 1.051 30 V CA -0.321 61.857 62.300 -0.204 0.000 0.893 30 V CB 1.875 33.656 31.823 -0.069 0.000 0.999 30 V HN 1.018 nan 8.190 nan 0.000 0.426 31 W N 4.226 125.495 121.300 -0.053 0.000 2.819 31 W HA 0.742 5.402 4.660 0.001 0.000 0.337 31 W C -0.852 175.763 176.519 0.159 0.000 1.077 31 W CA -0.693 56.696 57.345 0.073 0.000 1.226 31 W CB 1.903 31.414 29.460 0.085 0.000 1.419 31 W HN 0.381 nan 8.180 nan 0.000 0.502 32 L N 4.002 125.550 121.223 0.542 0.000 2.324 32 L HA 0.761 5.101 4.340 0.000 0.000 0.274 32 L C 0.645 177.855 176.870 0.567 0.000 1.012 32 L CA 0.657 55.836 54.840 0.564 0.000 0.859 32 L CB 0.241 42.599 42.059 0.498 0.000 1.224 32 L HN 0.795 nan 8.230 nan 0.000 0.429 33 G N 4.629 113.764 108.800 0.559 0.000 2.622 33 G HA2 -0.405 3.555 3.960 0.000 0.000 0.307 33 G HA3 -0.405 3.555 3.960 0.000 0.000 0.307 33 G C 0.295 175.451 174.900 0.428 0.000 1.226 33 G CA 0.642 46.025 45.100 0.472 0.000 0.997 33 G HN 0.952 nan 8.290 nan 0.000 0.551 34 D N 0.682 121.366 120.400 0.473 0.000 2.388 34 D HA 0.342 4.982 4.640 0.000 0.000 0.221 34 D C 0.823 177.510 176.300 0.645 0.000 1.133 34 D CA 0.010 54.313 54.000 0.505 0.000 0.831 34 D CB -0.147 41.021 40.800 0.614 0.000 0.962 34 D HN 0.545 nan 8.370 nan 0.000 0.502 35 L N 0.642 122.246 121.223 0.635 0.000 2.313 35 L HA 0.352 4.692 4.340 0.000 0.000 0.283 35 L C 0.197 177.248 176.870 0.302 0.000 1.013 35 L CA -0.953 54.149 54.840 0.436 0.000 0.816 35 L CB 2.168 44.432 42.059 0.342 0.000 1.236 35 L HN -0.040 nan 8.230 nan 0.000 0.419 36 Q N 1.172 120.893 119.800 -0.131 0.000 2.296 36 Q HA 0.110 4.450 4.340 0.000 0.000 0.262 36 Q C 0.594 176.323 176.000 -0.453 0.000 0.981 36 Q CA 0.028 55.409 55.803 -0.704 0.000 0.905 36 Q CB 1.196 29.285 28.738 -1.082 0.000 1.186 36 Q HN 0.824 nan 8.270 nan 0.000 0.399 37 T N -0.026 114.298 114.554 -0.383 0.000 3.000 37 T HA 0.164 4.515 4.350 0.000 0.000 0.248 37 T C -0.147 174.126 174.700 -0.711 0.000 1.034 37 T CA 0.195 61.969 62.100 -0.544 0.000 1.060 37 T CB 0.146 68.833 68.868 -0.302 0.000 0.983 37 T HN 0.665 nan 8.240 nan 0.000 0.482 38 H N 0.176 119.106 119.070 -0.233 0.000 2.980 38 H HA 0.794 5.350 4.556 0.000 0.000 0.367 38 H C -0.695 174.553 175.328 -0.134 0.000 1.206 38 H CA -1.111 54.874 56.048 -0.104 0.000 1.126 38 H CB 1.560 31.339 29.762 0.029 0.000 1.838 38 H HN 0.206 nan 8.280 nan 0.000 0.552 39 R N 1.399 121.958 120.500 0.099 0.000 2.673 39 R HA 0.395 4.735 4.340 0.000 0.000 0.281 39 R C -1.944 174.498 176.300 0.236 0.000 0.991 39 R CA -0.860 55.294 56.100 0.090 0.000 0.896 39 R CB 1.900 32.212 30.300 0.019 0.000 1.201 39 R HN 0.676 nan 8.270 nan 0.000 0.457 40 W N 4.548 125.843 121.300 -0.008 0.000 2.591 40 W HA 0.324 4.984 4.660 -0.000 0.000 0.311 40 W C -1.049 175.460 176.519 -0.017 0.000 1.003 40 W CA -0.758 56.583 57.345 -0.006 0.000 1.332 40 W CB 1.265 30.715 29.460 -0.017 0.000 1.272 40 W HN 0.622 nan 8.180 nan 0.000 0.412 41 S N 2.522 118.324 115.700 0.170 0.000 2.601 41 S HA 0.133 4.603 4.470 0.000 0.000 0.271 41 S C 0.900 175.376 174.600 -0.206 0.000 1.305 41 S CA -0.245 57.936 58.200 -0.031 0.000 1.022 41 S CB 1.737 64.946 63.200 0.016 0.000 0.940 41 S HN 0.547 nan 8.310 nan 0.000 0.525 42 N N 1.213 119.768 118.700 -0.241 0.000 2.205 42 N HA -0.161 4.579 4.740 0.000 0.000 0.186 42 N C 0.921 176.309 175.510 -0.203 0.000 1.015 42 N CA 1.800 54.665 53.050 -0.308 0.000 0.862 42 N CB -0.240 38.074 38.487 -0.288 0.000 0.986 42 N HN 0.700 nan 8.380 nan 0.000 0.429 43 D N -1.102 119.232 120.400 -0.111 0.000 2.312 43 D HA -0.062 4.578 4.640 0.000 0.000 0.211 43 D C 0.253 176.555 176.300 0.003 0.000 0.964 43 D CA 0.488 54.455 54.000 -0.055 0.000 0.877 43 D CB -0.022 40.761 40.800 -0.029 0.000 0.924 43 D HN 0.141 nan 8.370 nan 0.000 0.515 44 S N -0.513 115.221 115.700 0.056 0.000 2.509 44 S HA 0.479 4.949 4.470 0.000 0.000 0.297 44 S C 0.794 175.574 174.600 0.299 0.000 1.118 44 S CA -0.516 57.782 58.200 0.164 0.000 1.074 44 S CB 1.919 65.251 63.200 0.220 0.000 1.038 44 S HN 0.071 nan 8.310 nan 0.000 0.498 45 A N 3.285 126.241 122.820 0.227 0.000 2.016 45 A HA 0.221 4.542 4.320 0.000 0.000 0.217 45 A C 1.129 178.893 177.584 0.301 0.000 1.162 45 A CA 1.229 53.417 52.037 0.252 0.000 0.662 45 A CB -0.700 18.374 19.000 0.124 0.000 0.812 45 A HN 0.942 nan 8.150 nan 0.000 0.450 46 T N -2.658 112.000 114.554 0.174 0.000 2.924 46 T HA 0.682 5.032 4.350 0.000 0.000 0.291 46 T C -0.230 174.259 174.700 -0.353 0.000 1.045 46 T CA -0.743 61.281 62.100 -0.126 0.000 1.015 46 T CB 1.258 70.076 68.868 -0.084 0.000 1.103 46 T HN 0.112 nan 8.240 nan 0.000 0.496 47 I N 2.007 122.184 120.570 -0.655 0.000 2.634 47 I HA 0.258 4.428 4.170 0.000 0.000 0.284 47 I C 0.566 176.638 176.117 -0.075 0.000 1.124 47 I CA -0.124 60.922 61.300 -0.424 0.000 1.417 47 I CB 0.935 38.788 38.000 -0.245 0.000 1.396 47 I HN 0.624 nan 8.210 nan 0.000 0.571 48 S N 5.481 121.203 115.700 0.036 0.000 2.509 48 S HA 0.546 5.016 4.470 0.000 0.000 0.297 48 S C -0.494 174.178 174.600 0.119 0.000 1.118 48 S CA -0.575 57.617 58.200 -0.014 0.000 1.074 48 S CB 0.875 64.080 63.200 0.008 0.000 1.038 48 S HN 0.178 nan 8.310 nan 0.000 0.498 49 F N 2.276 122.130 119.950 -0.161 0.000 2.396 49 F HA 0.304 4.831 4.527 0.001 0.000 0.343 49 F C 1.825 177.422 175.800 -0.338 0.000 1.104 49 F CA -1.378 56.414 58.000 -0.347 0.000 1.161 49 F CB 0.684 39.458 39.000 -0.377 0.000 1.146 49 F HN 0.640 nan 8.300 nan 0.000 0.522 50 T N -0.976 113.418 114.554 -0.266 0.000 3.129 50 T HA 0.303 4.654 4.350 0.000 0.000 0.267 50 T C 0.281 174.729 174.700 -0.421 0.000 1.018 50 T CA -0.273 61.653 62.100 -0.289 0.000 0.903 50 T CB -0.001 68.695 68.868 -0.287 0.000 1.067 50 T HN 0.213 nan 8.240 nan 0.000 0.549 51 K N 1.116 121.160 120.400 -0.595 0.000 2.482 51 K HA 0.440 4.761 4.320 0.000 0.000 0.257 51 K C -2.538 173.698 176.600 -0.606 0.000 0.969 51 K CA -2.277 53.527 56.287 -0.805 0.000 0.842 51 K CB 1.852 33.318 32.500 -1.722 0.000 1.359 51 K HN -0.311 nan 8.250 nan 0.000 0.441 52 P HA -0.078 nan 4.420 nan 0.000 0.222 52 P C 0.375 177.567 177.300 -0.181 0.000 1.147 52 P CA 1.151 64.143 63.100 -0.181 0.000 0.790 52 P CB 0.142 31.841 31.700 -0.001 0.000 0.780 53 W N -2.921 118.228 121.300 -0.252 0.000 2.926 53 W HA 0.455 5.115 4.660 0.000 0.000 0.419 53 W C 0.169 176.398 176.519 -0.483 0.000 0.993 53 W CA -0.280 56.880 57.345 -0.308 0.000 2.025 53 W CB -1.083 28.232 29.460 -0.242 0.000 1.152 53 W HN -0.190 nan 8.180 nan 0.000 0.659 54 S N 1.034 116.220 115.700 -0.857 0.000 2.515 54 S HA -0.187 4.283 4.470 0.000 0.000 0.231 54 S C 1.631 175.558 174.600 -1.122 0.000 0.987 54 S CA 0.989 58.489 58.200 -1.168 0.000 0.936 54 S CB -0.104 62.088 63.200 -1.680 0.000 0.766 54 S HN 0.371 nan 8.310 nan 0.000 0.528 55 Q N 0.643 119.799 119.800 -1.073 0.000 2.403 55 Q HA 0.200 4.540 4.340 0.000 0.000 0.203 55 Q C 1.395 177.318 176.000 -0.130 0.000 0.932 55 Q CA 0.327 55.776 55.803 -0.590 0.000 0.945 55 Q CB -0.197 28.341 28.738 -0.333 0.000 1.045 55 Q HN 0.524 nan 8.270 nan 0.000 0.511 56 G N 1.637 110.280 108.800 -0.262 0.000 2.634 56 G HA2 -0.347 3.613 3.960 0.000 0.000 0.309 56 G HA3 -0.347 3.613 3.960 0.000 0.000 0.309 56 G C 0.325 175.162 174.900 -0.105 0.000 1.265 56 G CA 0.516 45.463 45.100 -0.256 0.000 0.998 56 G HN 0.326 nan 8.290 nan 0.000 0.551 57 K N 0.462 120.821 120.400 -0.069 0.000 2.399 57 K HA 0.371 4.691 4.320 0.000 0.000 0.204 57 K C 0.995 177.637 176.600 0.069 0.000 1.023 57 K CA -0.145 56.137 56.287 -0.008 0.000 1.127 57 K CB 0.074 32.554 32.500 -0.032 0.000 0.856 57 K HN 0.452 nan 8.250 nan 0.000 0.514 58 L N 2.524 123.840 121.223 0.155 0.000 2.416 58 L HA 0.037 4.377 4.340 0.000 0.000 0.272 58 L C 1.105 178.084 176.870 0.182 0.000 1.161 58 L CA -0.108 54.863 54.840 0.218 0.000 0.845 58 L CB 0.474 42.759 42.059 0.377 0.000 1.119 58 L HN 0.106 nan 8.230 nan 0.000 0.464 59 S N 1.891 117.682 115.700 0.151 0.000 2.589 59 S HA 0.052 4.522 4.470 0.000 0.000 0.265 59 S C 0.993 175.706 174.600 0.189 0.000 1.342 59 S CA -0.633 57.646 58.200 0.133 0.000 1.005 59 S CB 0.674 63.930 63.200 0.094 0.000 0.909 59 S HN 0.612 nan 8.310 nan 0.000 0.555 60 N N 1.026 119.823 118.700 0.162 0.000 2.104 60 N HA -0.167 4.573 4.740 0.000 0.000 0.190 60 N C 1.768 177.386 175.510 0.180 0.000 1.024 60 N CA 1.654 54.822 53.050 0.196 0.000 0.853 60 N CB -0.715 37.850 38.487 0.130 0.000 1.008 60 N HN 0.831 nan 8.380 nan 0.000 0.424 61 Q N 0.258 120.127 119.800 0.114 0.000 2.050 61 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 61 Q C 1.586 177.630 176.000 0.073 0.000 0.980 61 Q CA 1.212 57.058 55.803 0.072 0.000 0.840 61 Q CB 0.135 28.899 28.738 0.044 0.000 0.898 61 Q HN 0.301 nan 8.270 nan 0.000 0.424 62 Q N -0.498 119.366 119.800 0.107 0.000 2.123 62 Q HA -0.164 4.176 4.340 0.000 0.000 0.199 62 Q C 1.636 177.707 176.000 0.118 0.000 0.966 62 Q CA 0.955 56.814 55.803 0.092 0.000 0.845 62 Q CB -0.479 28.324 28.738 0.108 0.000 0.907 62 Q HN 0.594 nan 8.270 nan 0.000 0.439 63 W N 1.961 123.297 121.300 0.059 0.000 2.355 63 W HA -0.209 4.451 4.660 0.001 0.000 0.309 63 W C 1.245 177.792 176.519 0.046 0.000 1.206 63 W CA 1.518 58.907 57.345 0.074 0.000 1.284 63 W CB 0.119 29.680 29.460 0.168 0.000 1.145 63 W HN 0.240 nan 8.180 nan 0.000 0.502 64 E N 0.481 120.644 120.200 -0.062 0.000 2.085 64 E HA -0.257 4.093 4.350 0.000 0.000 0.194 64 E C 2.039 178.525 176.600 -0.189 0.000 0.994 64 E CA 1.812 58.115 56.400 -0.163 0.000 0.801 64 E CB -0.233 29.457 29.700 -0.018 0.000 0.743 64 E HN 0.220 nan 8.360 nan 0.000 0.453 65 K N 0.255 120.578 120.400 -0.129 0.000 2.097 65 K HA -0.147 4.173 4.320 0.000 0.000 0.206 65 K C 2.055 178.553 176.600 -0.169 0.000 1.049 65 K CA 0.756 56.977 56.287 -0.110 0.000 0.933 65 K CB -0.088 32.366 32.500 -0.076 0.000 0.717 65 K HN 0.027 nan 8.250 nan 0.000 0.442 66 L N 1.374 122.430 121.223 -0.280 0.000 2.072 66 L HA -0.156 4.184 4.340 0.000 0.000 0.205 66 L C 2.414 179.027 176.870 -0.429 0.000 1.079 66 L CA 1.660 56.285 54.840 -0.359 0.000 0.752 66 L CB -0.530 41.327 42.059 -0.338 0.000 0.906 66 L HN 0.195 nan 8.230 nan 0.000 0.436 67 Q N -1.326 118.033 119.800 -0.736 0.000 2.061 67 Q HA -0.315 4.025 4.340 0.000 0.000 0.204 67 Q C 2.391 178.228 176.000 -0.272 0.000 0.984 67 Q CA 1.989 57.417 55.803 -0.625 0.000 0.846 67 Q CB -0.494 27.764 28.738 -0.801 0.000 0.902 67 Q HN 0.717 nan 8.270 nan 0.000 0.421 68 H N 0.313 119.219 119.070 -0.273 0.000 2.353 68 H HA -0.196 4.360 4.556 0.000 0.000 0.298 68 H C 2.070 177.336 175.328 -0.103 0.000 1.103 68 H CA 1.905 57.865 56.048 -0.146 0.000 1.293 68 H CB -0.206 29.483 29.762 -0.122 0.000 1.372 68 H HN 0.462 nan 8.280 nan 0.000 0.501 69 M N -0.214 119.278 119.600 -0.180 0.000 2.108 69 M HA -0.196 4.284 4.480 0.000 0.000 0.261 69 M C 1.678 177.826 176.300 -0.253 0.000 1.066 69 M CA 1.732 56.876 55.300 -0.260 0.000 1.107 69 M CB -0.289 32.100 32.600 -0.352 0.000 1.356 69 M HN 0.114 nan 8.290 nan 0.000 0.406 70 F N 0.900 120.780 119.950 -0.116 0.000 2.186 70 F HA -0.153 4.374 4.527 0.000 0.000 0.299 70 F C 2.531 178.488 175.800 0.261 0.000 1.090 70 F CA 1.548 59.591 58.000 0.070 0.000 1.307 70 F CB -0.773 38.181 39.000 -0.077 0.000 1.019 70 F HN 0.262 nan 8.300 nan 0.000 0.489 71 Q N -0.291 119.640 119.800 0.218 0.000 2.096 71 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 71 Q C 2.383 178.452 176.000 0.114 0.000 0.982 71 Q CA 1.777 57.733 55.803 0.255 0.000 0.850 71 Q CB -0.548 28.213 28.738 0.038 0.000 0.901 71 Q HN 0.265 nan 8.270 nan 0.000 0.422 72 V N 0.221 120.093 119.914 -0.071 0.000 2.358 72 V HA -0.271 3.850 4.120 0.000 0.000 0.246 72 V C 1.957 178.098 176.094 0.078 0.000 1.047 72 V CA 1.899 64.165 62.300 -0.057 0.000 1.035 72 V CB -0.675 31.051 31.823 -0.162 0.000 0.658 72 V HN 0.411 nan 8.190 nan 0.000 0.452 73 Y N 1.496 121.818 120.300 0.036 0.000 2.181 73 Y HA -0.263 4.287 4.550 0.000 0.000 0.288 73 Y C 2.726 178.740 175.900 0.191 0.000 1.146 73 Y CA 2.250 60.417 58.100 0.113 0.000 1.164 73 Y CB -0.366 38.158 38.460 0.107 0.000 0.982 73 Y HN 0.087 nan 8.280 nan 0.000 0.515 74 R N -0.169 120.311 120.500 -0.033 0.000 2.081 74 R HA -0.138 4.203 4.340 0.000 0.000 0.235 74 R C 2.020 178.246 176.300 -0.124 0.000 1.131 74 R CA 1.949 57.923 56.100 -0.211 0.000 0.960 74 R CB -0.507 29.703 30.300 -0.150 0.000 0.856 74 R HN 0.371 nan 8.270 nan 0.000 0.436 75 V N 0.177 120.066 119.914 -0.042 0.000 2.307 75 V HA -0.207 3.913 4.120 0.000 0.000 0.245 75 V C 2.232 178.312 176.094 -0.024 0.000 1.045 75 V CA 2.112 64.396 62.300 -0.026 0.000 1.024 75 V CB -0.293 31.526 31.823 -0.006 0.000 0.651 75 V HN 0.369 nan 8.190 nan 0.000 0.449 76 S N -0.224 115.465 115.700 -0.019 0.000 2.368 76 S HA -0.162 4.308 4.470 0.000 0.000 0.224 76 S C 1.785 176.368 174.600 -0.029 0.000 1.029 76 S CA 1.666 59.862 58.200 -0.006 0.000 0.988 76 S CB -0.493 62.732 63.200 0.042 0.000 0.838 76 S HN 0.595 nan 8.310 nan 0.000 0.462 77 F N 2.701 122.511 119.950 -0.234 0.000 2.126 77 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 77 F C 2.402 178.156 175.800 -0.077 0.000 1.096 77 F CA 1.697 59.558 58.000 -0.231 0.000 1.255 77 F CB -0.862 37.795 39.000 -0.573 0.000 0.997 77 F HN 0.098 nan 8.300 nan 0.000 0.479 78 T N 1.163 115.715 114.554 -0.002 0.000 2.674 78 T HA -0.226 4.124 4.350 0.000 0.000 0.265 78 T C 1.805 176.494 174.700 -0.020 0.000 1.039 78 T CA 1.987 64.132 62.100 0.074 0.000 1.150 78 T CB -0.326 68.591 68.868 0.082 0.000 0.864 78 T HN 0.403 nan 8.240 nan 0.000 0.427 79 R N 1.757 122.227 120.500 -0.049 0.000 2.120 79 R HA -0.037 4.304 4.340 0.000 0.000 0.234 79 R C 1.722 177.948 176.300 -0.123 0.000 1.123 79 R CA 1.726 57.790 56.100 -0.059 0.000 0.975 79 R CB -0.642 29.636 30.300 -0.037 0.000 0.866 79 R HN 0.213 nan 8.270 nan 0.000 0.446 80 D N 0.991 121.281 120.400 -0.183 0.000 2.117 80 D HA -0.083 4.557 4.640 0.000 0.000 0.197 80 D C 1.903 178.009 176.300 -0.323 0.000 0.987 80 D CA 1.069 54.932 54.000 -0.228 0.000 0.829 80 D CB -0.066 40.584 40.800 -0.248 0.000 0.961 80 D HN 0.173 nan 8.370 nan 0.000 0.460 81 I N 0.871 121.144 120.570 -0.496 0.000 2.315 81 I HA -0.185 3.985 4.170 0.000 0.000 0.248 81 I C 2.149 177.968 176.117 -0.497 0.000 1.117 81 I CA 1.039 61.960 61.300 -0.632 0.000 1.404 81 I CB -0.988 36.376 38.000 -1.060 0.000 1.071 81 I HN 0.103 nan 8.210 nan 0.000 0.419 82 Q N 0.177 119.794 119.800 -0.306 0.000 2.291 82 Q HA -0.164 4.176 4.340 0.000 0.000 0.205 82 Q C 1.943 177.865 176.000 -0.129 0.000 0.970 82 Q CA 0.973 56.691 55.803 -0.141 0.000 0.876 82 Q CB 0.158 28.890 28.738 -0.010 0.000 0.935 82 Q HN 0.495 nan 8.270 nan 0.000 0.455 83 E N 0.204 120.312 120.200 -0.154 0.000 2.102 83 E HA -0.081 4.269 4.350 0.000 0.000 0.190 83 E C 1.947 178.450 176.600 -0.163 0.000 0.971 83 E CA 0.266 56.589 56.400 -0.128 0.000 0.821 83 E CB -0.155 29.483 29.700 -0.103 0.000 0.777 83 E HN 0.190 nan 8.360 nan 0.000 0.460 84 L N 1.325 122.427 121.223 -0.201 0.000 2.043 84 L HA -0.148 4.192 4.340 0.000 0.000 0.212 84 L C 2.291 178.989 176.870 -0.287 0.000 1.075 84 L CA 1.220 55.940 54.840 -0.200 0.000 0.752 84 L CB -0.522 41.416 42.059 -0.201 0.000 0.891 84 L HN -0.101 nan 8.230 nan 0.000 0.432 85 V N -0.400 119.311 119.914 -0.338 0.000 2.568 85 V HA -0.322 3.798 4.120 0.000 0.000 0.253 85 V C 2.362 178.225 176.094 -0.386 0.000 1.072 85 V CA 1.929 63.978 62.300 -0.418 0.000 1.084 85 V CB -0.701 30.895 31.823 -0.380 0.000 0.676 85 V HN 0.512 nan 8.190 nan 0.000 0.469 86 K N -0.856 119.385 120.400 -0.265 0.000 2.432 86 K HA 0.093 4.414 4.320 0.000 0.000 0.196 86 K C 1.703 178.172 176.600 -0.219 0.000 1.038 86 K CA 0.799 56.962 56.287 -0.207 0.000 0.986 86 K CB -0.031 32.393 32.500 -0.127 0.000 0.782 86 K HN 0.442 nan 8.250 nan 0.000 0.485 87 M N -0.108 119.336 119.600 -0.261 0.000 2.414 87 M HA 0.164 4.644 4.480 0.000 0.000 0.251 87 M C 0.442 176.550 176.300 -0.320 0.000 1.116 87 M CA 0.022 55.203 55.300 -0.199 0.000 1.056 87 M CB 0.357 32.900 32.600 -0.094 0.000 1.388 87 M HN 0.062 nan 8.290 nan 0.000 0.487 88 M N 0.519 119.695 119.600 -0.708 0.000 2.250 88 M HA 0.040 4.521 4.480 0.000 0.000 0.325 88 M C -0.173 175.639 176.300 -0.812 0.000 1.084 88 M CA 0.601 55.068 55.300 -1.389 0.000 1.161 88 M CB 0.637 32.462 32.600 -1.291 0.000 1.481 88 M HN -0.040 nan 8.290 nan 0.000 0.449 89 S N 2.829 118.018 115.700 -0.852 0.000 2.498 89 S HA 0.537 5.007 4.470 0.000 0.000 0.317 89 S C -2.215 172.253 174.600 -0.220 0.000 1.090 89 S CA -1.170 56.838 58.200 -0.320 0.000 1.089 89 S CB 1.095 64.260 63.200 -0.059 0.000 0.997 89 S HN 0.438 nan 8.310 nan 0.000 0.470 90 P HA 0.243 nan 4.420 nan 0.000 0.276 90 P C -0.584 176.570 177.300 -0.243 0.000 1.244 90 P CA -0.711 62.296 63.100 -0.154 0.000 0.801 90 P CB 0.599 32.249 31.700 -0.083 0.000 1.006 91 K N 1.545 121.818 120.400 -0.212 0.000 2.484 91 K HA -0.060 4.261 4.320 0.000 0.000 0.280 91 K C 0.078 176.523 176.600 -0.260 0.000 1.013 91 K CA 0.353 56.490 56.287 -0.250 0.000 1.029 91 K CB -0.248 32.151 32.500 -0.169 0.000 0.902 91 K HN 0.481 nan 8.250 nan 0.000 0.481 92 E N 2.372 122.350 120.200 -0.371 0.000 2.252 92 E HA -0.239 4.111 4.350 0.000 0.000 0.218 92 E C -1.052 175.218 176.600 -0.550 0.000 1.253 92 E CA 0.561 56.648 56.400 -0.523 0.000 0.705 92 E CB -0.691 28.853 29.700 -0.260 0.000 1.172 92 E HN 0.564 nan 8.360 nan 0.000 0.369 93 D N 0.508 120.646 120.400 -0.436 0.000 2.934 93 D HA 0.064 4.704 4.640 0.000 0.000 0.237 93 D C -0.404 175.815 176.300 -0.135 0.000 1.158 93 D CA 0.127 54.004 54.000 -0.205 0.000 0.971 93 D CB -0.258 40.474 40.800 -0.114 0.000 1.123 93 D HN 0.204 nan 8.370 nan 0.000 0.467 94 Y N 1.041 121.361 120.300 0.033 0.000 2.426 94 Y HA 0.196 4.746 4.550 0.000 0.000 0.344 94 Y C -1.004 174.921 175.900 0.042 0.000 1.256 94 Y CA -1.458 56.679 58.100 0.062 0.000 1.451 94 Y CB -0.067 38.432 38.460 0.065 0.000 1.342 94 Y HN 0.240 nan 8.280 nan 0.000 0.600 95 P HA 0.274 nan 4.420 nan 0.000 0.279 95 P C -1.036 176.408 177.300 0.240 0.000 1.252 95 P CA -0.153 63.118 63.100 0.285 0.000 0.811 95 P CB 1.241 33.038 31.700 0.161 0.000 1.035 96 I N 1.615 122.395 120.570 0.350 0.000 2.436 96 I HA 0.309 4.479 4.170 0.000 0.000 0.289 96 I C 0.243 176.587 176.117 0.378 0.000 1.010 96 I CA -0.668 60.827 61.300 0.325 0.000 1.098 96 I CB 1.706 39.927 38.000 0.368 0.000 1.266 96 I HN 0.297 nan 8.210 nan 0.000 0.434 97 E N 6.778 127.127 120.200 0.249 0.000 2.176 97 E HA 0.599 4.949 4.350 0.000 0.000 0.267 97 E C -0.843 175.964 176.600 0.344 0.000 0.893 97 E CA -0.547 56.020 56.400 0.278 0.000 0.761 97 E CB 3.027 32.819 29.700 0.153 0.000 1.133 97 E HN 0.424 nan 8.360 nan 0.000 0.409 98 I N 2.054 122.884 120.570 0.433 0.000 2.509 98 I HA 0.244 4.414 4.170 0.000 0.000 0.293 98 I C -0.207 176.128 176.117 0.362 0.000 1.020 98 I CA -0.574 61.000 61.300 0.456 0.000 1.088 98 I CB 1.745 40.096 38.000 0.585 0.000 1.267 98 I HN 0.183 nan 8.210 nan 0.000 0.430 99 Q N 5.626 125.617 119.800 0.319 0.000 2.365 99 Q HA 0.711 5.051 4.340 0.000 0.000 0.269 99 Q C -1.356 174.808 176.000 0.273 0.000 1.061 99 Q CA -0.737 55.218 55.803 0.255 0.000 0.816 99 Q CB 3.471 32.335 28.738 0.211 0.000 1.325 99 Q HN 0.508 nan 8.270 nan 0.000 0.446 100 L N 1.073 122.431 121.223 0.224 0.000 2.385 100 L HA 0.673 5.013 4.340 0.000 0.000 0.273 100 L C -1.260 175.738 176.870 0.214 0.000 0.990 100 L CA -0.359 54.626 54.840 0.242 0.000 0.821 100 L CB 1.939 44.119 42.059 0.201 0.000 1.279 100 L HN 0.607 nan 8.230 nan 0.000 0.412 101 S N 4.115 119.969 115.700 0.257 0.000 2.596 101 S HA 0.891 5.361 4.470 0.000 0.000 0.318 101 S C -0.777 173.998 174.600 0.292 0.000 1.097 101 S CA -0.128 58.228 58.200 0.262 0.000 1.080 101 S CB 1.226 64.572 63.200 0.245 0.000 0.991 101 S HN 0.851 nan 8.310 nan 0.000 0.471 102 A N 3.364 126.262 122.820 0.130 0.000 2.475 102 A HA 1.035 5.355 4.320 0.000 0.000 0.301 102 A C 0.307 177.562 177.584 -0.548 0.000 1.059 102 A CA -0.173 51.736 52.037 -0.213 0.000 0.710 102 A CB 1.320 20.270 19.000 -0.082 0.000 1.288 102 A HN 1.723 nan 8.150 nan 0.000 0.408 103 G N -1.052 107.076 108.800 -1.119 0.000 2.398 103 G HA2 0.555 4.515 3.960 0.000 0.000 0.251 103 G HA3 0.555 4.515 3.960 0.000 0.000 0.251 103 G C -0.656 173.833 174.900 -0.686 0.000 1.277 103 G CA 0.414 45.151 45.100 -0.604 0.000 0.927 103 G HN 2.439 nan 8.290 nan 0.000 0.477 104 c N -1.512 117.097 118.600 0.016 0.000 3.170 104 c HA 0.855 5.425 4.570 0.000 0.000 0.319 104 c C -0.789 173.520 174.090 0.365 0.000 1.260 104 c CA -1.172 55.278 56.329 0.203 0.000 1.374 104 c CB 1.137 43.727 42.510 0.133 0.000 1.739 104 c HN 0.914 nan 8.230 nan 0.000 0.479 105 E N 2.197 122.573 120.200 0.293 0.000 2.156 105 E HA 0.540 4.890 4.350 0.000 0.000 0.279 105 E C -0.433 176.067 176.600 -0.167 0.000 0.965 105 E CA -0.379 56.052 56.400 0.050 0.000 0.789 105 E CB 1.138 30.830 29.700 -0.014 0.000 1.098 105 E HN 0.547 nan 8.360 nan 0.000 0.397 106 M N 2.852 122.328 119.600 -0.206 0.000 2.188 106 M HA 0.269 4.749 4.480 0.000 0.000 0.357 106 M C -1.006 175.062 176.300 -0.387 0.000 1.204 106 M CA -0.433 54.767 55.300 -0.167 0.000 1.095 106 M CB -0.052 32.541 32.600 -0.012 0.000 1.604 106 M HN 0.483 nan 8.290 nan 0.000 0.464 107 Y N 2.672 123.022 120.300 0.084 0.000 2.686 107 Y HA 0.390 4.940 4.550 0.000 0.000 0.331 107 Y C -2.015 173.914 175.900 0.048 0.000 0.996 107 Y CA -2.489 55.648 58.100 0.062 0.000 1.293 107 Y CB 0.563 39.055 38.460 0.053 0.000 1.092 107 Y HN 0.520 nan 8.280 nan 0.000 0.524 108 P HA -0.031 nan 4.420 nan 0.000 0.261 108 P C 1.045 178.401 177.300 0.094 0.000 1.165 108 P CA 2.122 65.279 63.100 0.095 0.000 0.759 108 P CB 0.608 32.352 31.700 0.073 0.000 0.772 109 G N 2.045 110.886 108.800 0.069 0.000 2.284 109 G HA2 -0.256 3.704 3.960 0.000 0.000 0.247 109 G HA3 -0.256 3.704 3.960 0.000 0.000 0.247 109 G C 0.252 175.187 174.900 0.058 0.000 1.012 109 G CA 0.463 45.595 45.100 0.054 0.000 0.618 109 G HN 0.678 nan 8.290 nan 0.000 0.521 110 N N 0.224 118.978 118.700 0.089 0.000 3.201 110 N HA 0.771 5.511 4.740 0.000 0.000 0.344 110 N C -0.039 175.537 175.510 0.111 0.000 1.465 110 N CA -0.151 52.948 53.050 0.081 0.000 0.731 110 N CB 0.352 38.871 38.487 0.052 0.000 1.677 110 N HN 0.938 nan 8.380 nan 0.000 0.631 111 A N -0.078 122.800 122.820 0.096 0.000 2.354 111 A HA 0.528 4.848 4.320 0.000 0.000 0.269 111 A C 0.412 178.118 177.584 0.203 0.000 1.109 111 A CA -0.522 51.580 52.037 0.108 0.000 0.800 111 A CB -0.496 18.544 19.000 0.066 0.000 1.045 111 A HN 0.722 nan 8.150 nan 0.000 0.489 112 S N 1.845 117.660 115.700 0.192 0.000 2.596 112 S HA 0.372 4.842 4.470 0.000 0.000 0.260 112 S C -0.222 174.533 174.600 0.259 0.000 1.336 112 S CA -0.437 57.911 58.200 0.247 0.000 0.993 112 S CB 0.506 63.788 63.200 0.137 0.000 0.923 112 S HN 0.696 nan 8.310 nan 0.000 0.567 113 E N 0.067 120.464 120.200 0.328 0.000 2.238 113 E HA 0.570 4.920 4.350 0.000 0.000 0.267 113 E C -1.019 175.749 176.600 0.279 0.000 0.887 113 E CA -0.725 55.852 56.400 0.294 0.000 0.769 113 E CB 2.169 32.103 29.700 0.390 0.000 1.187 113 E HN 0.544 nan 8.360 nan 0.000 0.416 114 S N 1.136 116.970 115.700 0.223 0.000 2.600 114 S HA 0.774 5.244 4.470 0.000 0.000 0.300 114 S C -1.170 173.588 174.600 0.262 0.000 1.087 114 S CA -0.734 57.552 58.200 0.144 0.000 0.965 114 S CB 0.702 63.928 63.200 0.042 0.000 1.089 114 S HN 0.454 nan 8.310 nan 0.000 0.496 115 F N 0.120 120.134 119.950 0.107 0.000 2.631 115 F HA 0.811 5.338 4.527 0.001 0.000 0.308 115 F C -1.505 174.335 175.800 0.066 0.000 1.097 115 F CA -1.193 56.848 58.000 0.067 0.000 0.952 115 F CB 1.195 40.097 39.000 -0.164 0.000 1.307 115 F HN 0.452 nan 8.300 nan 0.000 0.450 116 L N 3.585 124.993 121.223 0.309 0.000 2.611 116 L HA 0.491 4.831 4.340 0.000 0.000 0.263 116 L C -1.909 175.355 176.870 0.657 0.000 0.969 116 L CA -0.297 54.734 54.840 0.320 0.000 0.894 116 L CB 0.911 43.104 42.059 0.223 0.000 1.229 116 L HN 0.820 nan 8.230 nan 0.000 0.416 117 H N 2.931 122.248 119.070 0.412 0.000 2.524 117 H HA 0.709 5.265 4.556 0.000 0.000 0.353 117 H C -0.789 174.779 175.328 0.400 0.000 1.136 117 H CA -0.726 55.566 56.048 0.408 0.000 1.193 117 H CB 2.466 32.291 29.762 0.104 0.000 1.558 117 H HN 0.234 nan 8.280 nan 0.000 0.515 118 V N 1.289 121.562 119.914 0.600 0.000 2.656 118 V HA 0.741 4.861 4.120 0.000 0.000 0.307 118 V C 0.016 176.386 176.094 0.459 0.000 1.051 118 V CA -0.905 61.678 62.300 0.472 0.000 0.893 118 V CB 1.684 33.771 31.823 0.439 0.000 0.999 118 V HN 0.975 nan 8.190 nan 0.000 0.426 119 A N 3.943 126.996 122.820 0.388 0.000 2.356 119 A HA 0.936 5.256 4.320 0.000 0.000 0.323 119 A C -1.373 176.443 177.584 0.387 0.000 1.119 119 A CA -0.477 51.775 52.037 0.359 0.000 0.790 119 A CB 1.472 20.642 19.000 0.284 0.000 1.273 119 A HN 0.936 nan 8.150 nan 0.000 0.452 120 F N 1.575 121.634 119.950 0.182 0.000 2.507 120 F HA 0.460 4.987 4.527 0.000 0.000 0.328 120 F C 0.275 176.171 175.800 0.160 0.000 1.136 120 F CA -0.512 57.595 58.000 0.179 0.000 0.930 120 F CB 1.589 40.688 39.000 0.164 0.000 1.166 120 F HN 0.690 nan 8.300 nan 0.000 0.436 121 Q N 4.202 123.786 119.800 -0.360 0.000 2.457 121 Q HA -0.205 4.135 4.340 0.000 0.000 0.283 121 Q C 1.070 177.014 176.000 -0.094 0.000 1.234 121 Q CA 1.330 56.935 55.803 -0.330 0.000 0.877 121 Q CB -2.123 26.254 28.738 -0.602 0.000 1.250 121 Q HN 1.716 nan 8.270 nan 0.000 0.481 122 G N -0.808 108.003 108.800 0.019 0.000 2.153 122 G HA2 -0.349 3.611 3.960 0.000 0.000 0.252 122 G HA3 -0.349 3.611 3.960 0.000 0.000 0.252 122 G C 0.040 174.996 174.900 0.093 0.000 0.994 122 G CA 0.849 45.989 45.100 0.067 0.000 0.698 122 G HN 0.337 nan 8.290 nan 0.000 0.521 123 K N -0.795 119.678 120.400 0.121 0.000 2.378 123 K HA 0.571 4.891 4.320 0.000 0.000 0.252 123 K C -0.221 176.524 176.600 0.242 0.000 0.931 123 K CA -1.177 55.203 56.287 0.155 0.000 0.794 123 K CB 0.938 33.505 32.500 0.113 0.000 1.181 123 K HN 0.163 nan 8.250 nan 0.000 0.425 124 Y N 4.461 124.811 120.300 0.084 0.000 2.650 124 Y HA 0.104 4.654 4.550 0.000 0.000 0.331 124 Y C 0.548 176.485 175.900 0.062 0.000 1.165 124 Y CA 0.170 58.318 58.100 0.080 0.000 1.473 124 Y CB 0.338 38.818 38.460 0.033 0.000 1.224 124 Y HN 0.372 nan 8.280 nan 0.000 0.533 125 V N 3.846 123.797 119.914 0.061 0.000 3.431 125 V HA 0.401 4.521 4.120 0.000 0.000 0.255 125 V C -0.187 175.775 176.094 -0.220 0.000 1.403 125 V CA 0.248 62.465 62.300 -0.139 0.000 1.101 125 V CB 0.185 31.991 31.823 -0.028 0.000 0.891 125 V HN 0.383 nan 8.190 nan 0.000 0.446 126 V N 2.466 122.351 119.914 -0.048 0.000 2.925 126 V HA 0.676 4.796 4.120 0.000 0.000 0.311 126 V C -0.636 175.633 176.094 0.291 0.000 1.104 126 V CA -0.678 61.672 62.300 0.084 0.000 0.954 126 V CB 2.294 34.239 31.823 0.202 0.000 1.022 126 V HN 0.802 nan 8.190 nan 0.000 0.427 127 R N 2.486 123.163 120.500 0.296 0.000 2.854 127 R HA 0.636 4.976 4.340 0.000 0.000 0.271 127 R C -1.694 174.877 176.300 0.451 0.000 0.994 127 R CA -0.633 55.742 56.100 0.459 0.000 0.945 127 R CB 2.098 32.590 30.300 0.320 0.000 1.194 127 R HN 0.499 nan 8.270 nan 0.000 0.476 128 F N 2.478 122.569 119.950 0.236 0.000 2.411 128 F HA 0.372 4.899 4.527 0.000 0.000 0.350 128 F C -0.861 175.057 175.800 0.197 0.000 1.114 128 F CA -0.302 57.634 58.000 -0.107 0.000 1.135 128 F CB 0.955 39.636 39.000 -0.533 0.000 1.120 128 F HN 0.523 nan 8.300 nan 0.000 0.495 129 W N 8.655 129.552 121.300 -0.672 0.000 2.543 129 W HA 0.418 5.078 4.660 0.000 0.000 0.318 129 W C 0.267 176.505 176.519 -0.467 0.000 1.002 129 W CA -0.110 57.039 57.345 -0.326 0.000 1.302 129 W CB 1.382 30.741 29.460 -0.169 0.000 1.299 129 W HN 0.926 nan 8.180 nan 0.000 0.424 130 G N 2.871 111.290 108.800 -0.635 0.000 4.766 130 G HA2 -0.428 3.532 3.960 0.000 0.000 0.314 130 G HA3 -0.428 3.532 3.960 0.000 0.000 0.314 130 G C 0.708 175.422 174.900 -0.310 0.000 1.427 130 G CA 1.752 46.555 45.100 -0.495 0.000 1.024 130 G HN 0.985 nan 8.290 nan 0.000 0.754 131 T N -1.961 112.360 114.554 -0.389 0.000 3.058 131 T HA 0.629 4.980 4.350 0.000 0.000 0.278 131 T C 0.509 174.983 174.700 -0.377 0.000 0.974 131 T CA 1.335 63.307 62.100 -0.213 0.000 0.893 131 T CB 0.200 69.028 68.868 -0.068 0.000 1.138 131 T HN 2.040 nan 8.240 nan 0.000 0.529 132 S N -0.642 114.580 115.700 -0.797 0.000 2.651 132 S HA 0.738 5.208 4.470 0.000 0.000 0.279 132 S C -1.536 172.667 174.600 -0.662 0.000 1.148 132 S CA -1.259 56.641 58.200 -0.499 0.000 0.837 132 S CB 0.659 63.791 63.200 -0.112 0.000 1.138 132 S HN 0.385 nan 8.310 nan 0.000 0.478 133 W N 1.023 122.294 121.300 -0.049 0.000 2.313 133 W HA 0.615 5.275 4.660 0.000 0.000 0.328 133 W C 0.446 176.977 176.519 0.018 0.000 1.197 133 W CA -0.201 57.190 57.345 0.076 0.000 1.235 133 W CB 0.640 30.206 29.460 0.176 0.000 1.158 133 W HN 0.610 nan 8.180 nan 0.000 0.578 134 Q N 1.079 121.027 119.800 0.246 0.000 2.315 134 Q HA 0.312 4.653 4.340 0.000 0.000 0.273 134 Q C -0.273 175.746 176.000 0.032 0.000 1.053 134 Q CA -0.845 55.011 55.803 0.088 0.000 0.817 134 Q CB 2.429 31.171 28.738 0.005 0.000 1.326 134 Q HN 0.523 nan 8.270 nan 0.000 0.423 135 T N -1.691 112.839 114.554 -0.041 0.000 2.849 135 T HA 0.567 4.917 4.350 0.000 0.000 0.284 135 T C 0.152 174.736 174.700 -0.194 0.000 1.004 135 T CA -0.574 61.449 62.100 -0.128 0.000 1.021 135 T CB 1.009 69.784 68.868 -0.156 0.000 1.013 135 T HN 0.261 nan 8.240 nan 0.000 0.527 136 V N 2.310 122.050 119.914 -0.290 0.000 2.919 136 V HA 0.458 4.578 4.120 0.000 0.000 0.316 136 V C -2.217 173.721 176.094 -0.259 0.000 1.077 136 V CA -2.494 59.594 62.300 -0.353 0.000 0.977 136 V CB 1.693 33.101 31.823 -0.692 0.000 1.039 136 V HN 0.845 nan 8.190 nan 0.000 0.441 137 P HA 0.140 nan 4.420 nan 0.000 0.259 137 P C 0.720 177.945 177.300 -0.125 0.000 1.163 137 P CA 1.758 64.776 63.100 -0.137 0.000 0.760 137 P CB 0.150 31.787 31.700 -0.105 0.000 0.762 138 G N 1.878 110.619 108.800 -0.099 0.000 2.176 138 G HA2 -0.171 3.789 3.960 0.000 0.000 0.253 138 G HA3 -0.171 3.789 3.960 0.000 0.000 0.253 138 G C 0.466 175.312 174.900 -0.089 0.000 0.979 138 G CA -0.040 45.015 45.100 -0.074 0.000 0.641 138 G HN 0.861 nan 8.290 nan 0.000 0.530 139 A N 1.019 123.752 122.820 -0.146 0.000 2.386 139 A HA 0.657 4.977 4.320 0.000 0.000 0.248 139 A C -0.916 176.536 177.584 -0.220 0.000 1.082 139 A CA -0.321 51.603 52.037 -0.188 0.000 0.789 139 A CB 0.161 19.013 19.000 -0.246 0.000 1.025 139 A HN 0.333 nan 8.150 nan 0.000 0.490 140 P HA 0.109 nan 4.420 nan 0.000 0.271 140 P C 0.674 177.691 177.300 -0.470 0.000 1.216 140 P CA 0.073 62.952 63.100 -0.369 0.000 0.776 140 P CB 0.958 32.370 31.700 -0.481 0.000 0.881 141 S N 1.756 117.322 115.700 -0.223 0.000 2.474 141 S HA -0.109 4.362 4.470 0.000 0.000 0.235 141 S C 1.682 176.221 174.600 -0.102 0.000 0.997 141 S CA 0.077 58.190 58.200 -0.146 0.000 0.949 141 S CB -1.052 62.121 63.200 -0.045 0.000 0.766 141 S HN 0.743 nan 8.310 nan 0.000 0.517 142 W N 1.353 122.614 121.300 -0.065 0.000 2.468 142 W HA 0.118 4.778 4.660 0.000 0.000 0.262 142 W C 1.069 177.522 176.519 -0.110 0.000 1.241 142 W CA -0.099 57.195 57.345 -0.085 0.000 1.232 142 W CB -0.754 28.648 29.460 -0.097 0.000 1.124 142 W HN 0.281 nan 8.180 nan 0.000 0.597 143 L N 0.985 121.824 121.223 -0.641 0.000 2.395 143 L HA -0.114 4.226 4.340 0.000 0.000 0.218 143 L C 2.232 178.965 176.870 -0.228 0.000 1.130 143 L CA 0.907 55.423 54.840 -0.540 0.000 0.826 143 L CB -0.544 41.053 42.059 -0.771 0.000 0.941 143 L HN -0.212 nan 8.230 nan 0.000 0.451 144 D N 0.158 120.457 120.400 -0.167 0.000 2.092 144 D HA -0.224 4.417 4.640 0.000 0.000 0.193 144 D C 1.999 178.271 176.300 -0.046 0.000 0.994 144 D CA 1.243 55.187 54.000 -0.095 0.000 0.828 144 D CB -0.145 40.612 40.800 -0.072 0.000 0.963 144 D HN 0.128 nan 8.370 nan 0.000 0.450 145 L N 0.940 122.150 121.223 -0.022 0.000 2.017 145 L HA -0.045 4.295 4.340 0.000 0.000 0.208 145 L C -1.027 175.838 176.870 -0.008 0.000 1.073 145 L CA 1.816 56.653 54.840 -0.005 0.000 0.745 145 L CB -1.456 40.608 42.059 0.008 0.000 0.894 145 L HN -0.033 nan 8.230 nan 0.000 0.432 146 P HA -0.196 nan 4.420 nan 0.000 0.216 146 P C 1.986 179.256 177.300 -0.051 0.000 1.153 146 P CA 1.506 64.590 63.100 -0.026 0.000 0.858 146 P CB -0.120 31.574 31.700 -0.010 0.000 0.789 147 I N -0.297 120.240 120.570 -0.055 0.000 2.252 147 I HA -0.199 3.971 4.170 0.000 0.000 0.245 147 I C 2.295 178.427 176.117 0.026 0.000 1.102 147 I CA 1.529 62.811 61.300 -0.030 0.000 1.385 147 I CB -1.325 36.666 38.000 -0.015 0.000 1.064 147 I HN 0.044 nan 8.210 nan 0.000 0.414 148 K N 0.871 121.282 120.400 0.019 0.000 2.063 148 K HA -0.165 4.155 4.320 0.000 0.000 0.208 148 K C 2.104 178.729 176.600 0.041 0.000 1.048 148 K CA 1.510 57.818 56.287 0.035 0.000 0.928 148 K CB 0.068 32.580 32.500 0.019 0.000 0.713 148 K HN 0.107 nan 8.250 nan 0.000 0.442 149 V N 1.184 121.109 119.914 0.019 0.000 2.379 149 V HA -0.207 3.913 4.120 0.000 0.000 0.245 149 V C 2.193 178.302 176.094 0.025 0.000 1.044 149 V CA 1.379 63.690 62.300 0.017 0.000 1.036 149 V CB -0.417 31.407 31.823 0.000 0.000 0.664 149 V HN 0.362 nan 8.190 nan 0.000 0.453 150 L N 1.073 122.294 121.223 -0.004 0.000 2.079 150 L HA -0.172 4.168 4.340 0.000 0.000 0.210 150 L C 2.109 179.058 176.870 0.131 0.000 1.081 150 L CA 1.924 56.753 54.840 -0.018 0.000 0.752 150 L CB -1.027 40.908 42.059 -0.207 0.000 0.896 150 L HN 0.316 nan 8.230 nan 0.000 0.433 151 N N 0.057 118.869 118.700 0.187 0.000 2.430 151 N HA -0.102 4.638 4.740 0.000 0.000 0.186 151 N C 1.615 177.229 175.510 0.173 0.000 1.032 151 N CA 1.141 54.344 53.050 0.255 0.000 0.893 151 N CB -0.229 38.385 38.487 0.211 0.000 0.957 151 N HN 0.561 nan 8.380 nan 0.000 0.442 152 A N 0.011 122.902 122.820 0.119 0.000 2.206 152 A HA -0.052 4.269 4.320 0.000 0.000 0.211 152 A C 0.749 178.392 177.584 0.099 0.000 1.158 152 A CA 0.147 52.239 52.037 0.091 0.000 0.761 152 A CB 0.013 19.049 19.000 0.060 0.000 0.801 152 A HN 0.026 nan 8.150 nan 0.000 0.473 153 D N 0.272 120.749 120.400 0.129 0.000 2.483 153 D HA 0.170 4.810 4.640 0.000 0.000 0.220 153 D C 1.024 177.416 176.300 0.155 0.000 1.173 153 D CA 0.024 54.100 54.000 0.127 0.000 0.964 153 D CB 0.176 41.053 40.800 0.128 0.000 1.046 153 D HN 0.416 nan 8.370 nan 0.000 0.517 154 Q N 1.627 121.496 119.800 0.115 0.000 2.124 154 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 154 Q C 1.897 177.956 176.000 0.098 0.000 0.977 154 Q CA 1.249 57.116 55.803 0.107 0.000 0.850 154 Q CB 0.139 28.921 28.738 0.074 0.000 0.901 154 Q HN 0.608 nan 8.270 nan 0.000 0.429 155 G N -0.073 108.778 108.800 0.083 0.000 2.421 155 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 155 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 155 G C 1.383 176.327 174.900 0.072 0.000 1.171 155 G CA 1.292 46.431 45.100 0.064 0.000 0.775 155 G HN 0.263 nan 8.290 nan 0.000 0.543 156 T N 0.571 115.196 114.554 0.118 0.000 2.746 156 T HA -0.149 4.201 4.350 0.000 0.000 0.267 156 T C 2.684 177.473 174.700 0.149 0.000 1.039 156 T CA 1.737 63.931 62.100 0.156 0.000 1.142 156 T CB -0.316 68.703 68.868 0.251 0.000 0.866 156 T HN 0.356 nan 8.240 nan 0.000 0.444 157 S N 0.866 116.693 115.700 0.211 0.000 2.368 157 S HA -0.055 4.415 4.470 0.000 0.000 0.225 157 S C 2.383 177.024 174.600 0.069 0.000 1.030 157 S CA 1.351 59.677 58.200 0.210 0.000 0.999 157 S CB -0.498 62.875 63.200 0.288 0.000 0.844 157 S HN 0.502 nan 8.310 nan 0.000 0.459 158 A N 0.589 123.443 122.820 0.056 0.000 1.902 158 A HA -0.044 4.276 4.320 0.000 0.000 0.217 158 A C 2.393 179.950 177.584 -0.044 0.000 1.181 158 A CA 2.243 54.288 52.037 0.013 0.000 0.623 158 A CB -1.583 17.428 19.000 0.019 0.000 0.818 158 A HN 0.598 nan 8.150 nan 0.000 0.443 159 T N -0.263 114.258 114.554 -0.055 0.000 2.708 159 T HA -0.120 4.230 4.350 0.000 0.000 0.266 159 T C 1.898 176.486 174.700 -0.186 0.000 1.037 159 T CA 1.610 63.646 62.100 -0.106 0.000 1.146 159 T CB -0.483 68.330 68.868 -0.092 0.000 0.865 159 T HN 0.152 nan 8.240 nan 0.000 0.435 160 V N 1.652 121.409 119.914 -0.263 0.000 2.295 160 V HA -0.247 3.873 4.120 0.000 0.000 0.246 160 V C 2.642 178.466 176.094 -0.450 0.000 1.049 160 V CA 1.735 63.743 62.300 -0.487 0.000 1.024 160 V CB -0.777 30.469 31.823 -0.961 0.000 0.648 160 V HN 0.515 nan 8.190 nan 0.000 0.447 161 Q N -0.733 118.876 119.800 -0.319 0.000 2.061 161 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 161 Q C 2.295 178.241 176.000 -0.091 0.000 0.984 161 Q CA 2.334 58.073 55.803 -0.107 0.000 0.846 161 Q CB -0.339 28.410 28.738 0.018 0.000 0.902 161 Q HN 0.679 nan 8.270 nan 0.000 0.421 162 M N 0.499 120.042 119.600 -0.094 0.000 2.080 162 M HA -0.223 4.257 4.480 0.000 0.000 0.260 162 M C 1.870 178.117 176.300 -0.089 0.000 1.068 162 M CA 1.593 56.847 55.300 -0.077 0.000 1.109 162 M CB -0.039 32.515 32.600 -0.077 0.000 1.342 162 M HN 0.231 nan 8.290 nan 0.000 0.405 163 L N 0.076 121.219 121.223 -0.134 0.000 2.017 163 L HA -0.236 4.104 4.340 0.000 0.000 0.208 163 L C 2.400 179.222 176.870 -0.079 0.000 1.073 163 L CA 0.773 55.541 54.840 -0.120 0.000 0.745 163 L CB -0.680 41.275 42.059 -0.174 0.000 0.894 163 L HN 0.347 nan 8.230 nan 0.000 0.432 164 L N -0.324 120.832 121.223 -0.110 0.000 2.044 164 L HA -0.131 4.209 4.340 0.000 0.000 0.205 164 L C 2.212 179.065 176.870 -0.028 0.000 1.075 164 L CA 1.650 56.444 54.840 -0.077 0.000 0.747 164 L CB -1.236 40.766 42.059 -0.094 0.000 0.903 164 L HN 0.252 nan 8.230 nan 0.000 0.435 165 N N -0.785 117.899 118.700 -0.028 0.000 2.300 165 N HA -0.092 4.648 4.740 0.000 0.000 0.179 165 N C 1.131 176.642 175.510 0.001 0.000 1.016 165 N CA 1.064 54.110 53.050 -0.006 0.000 0.876 165 N CB 0.079 38.560 38.487 -0.011 0.000 0.979 165 N HN 0.303 nan 8.380 nan 0.000 0.432 166 D N -1.717 118.678 120.400 -0.008 0.000 3.084 166 D HA 0.123 4.763 4.640 0.000 0.000 0.294 166 D C 1.642 177.949 176.300 0.012 0.000 1.165 166 D CA 0.846 54.846 54.000 0.001 0.000 1.008 166 D CB -0.483 40.312 40.800 -0.008 0.000 1.266 166 D HN -0.024 nan 8.370 nan 0.000 0.449 167 T N 0.417 114.972 114.554 0.002 0.000 2.708 167 T HA -0.173 4.177 4.350 0.000 0.000 0.266 167 T C 2.115 176.853 174.700 0.064 0.000 1.037 167 T CA 1.170 63.282 62.100 0.020 0.000 1.146 167 T CB -0.687 68.169 68.868 -0.021 0.000 0.865 167 T HN 0.208 nan 8.240 nan 0.000 0.435 168 c N 2.426 121.058 118.600 0.053 0.000 2.418 168 c HA -0.049 4.521 4.570 0.000 0.000 0.280 168 c C -0.254 173.856 174.090 0.033 0.000 1.223 168 c CA 1.053 57.428 56.329 0.077 0.000 1.736 168 c CB -1.282 41.280 42.510 0.086 0.000 2.056 168 c HN 0.400 nan 8.230 nan 0.000 0.459 169 P HA -0.096 nan 4.420 nan 0.000 0.215 169 P C 1.750 179.045 177.300 -0.008 0.000 1.153 169 P CA 1.285 64.390 63.100 0.008 0.000 0.853 169 P CB -0.418 31.298 31.700 0.027 0.000 0.788 170 L N -1.071 120.166 121.223 0.023 0.000 2.012 170 L HA -0.157 4.183 4.340 0.000 0.000 0.210 170 L C 2.354 179.245 176.870 0.036 0.000 1.073 170 L CA 1.897 56.755 54.840 0.030 0.000 0.748 170 L CB -1.722 40.367 42.059 0.051 0.000 0.891 170 L HN -0.165 nan 8.230 nan 0.000 0.431 171 F N -0.706 119.185 119.950 -0.098 0.000 2.102 171 F HA -0.159 4.368 4.527 0.001 0.000 0.298 171 F C 2.232 177.893 175.800 -0.230 0.000 1.105 171 F CA 1.882 59.803 58.000 -0.131 0.000 1.239 171 F CB -0.651 38.271 39.000 -0.130 0.000 0.991 171 F HN -0.061 nan 8.300 nan 0.000 0.474 172 V N 0.770 120.458 119.914 -0.375 0.000 2.343 172 V HA -0.281 3.840 4.120 0.000 0.000 0.247 172 V C 2.509 178.402 176.094 -0.335 0.000 1.051 172 V CA 2.120 64.125 62.300 -0.491 0.000 1.036 172 V CB -0.694 30.907 31.823 -0.370 0.000 0.654 172 V HN 0.247 nan 8.190 nan 0.000 0.451 173 R N 0.170 120.545 120.500 -0.208 0.000 2.103 173 R HA -0.152 4.189 4.340 0.000 0.000 0.242 173 R C 2.421 178.598 176.300 -0.204 0.000 1.142 173 R CA 1.632 57.635 56.100 -0.162 0.000 0.960 173 R CB -0.780 29.466 30.300 -0.090 0.000 0.858 173 R HN 0.605 nan 8.270 nan 0.000 0.439 174 G N 0.541 109.201 108.800 -0.233 0.000 2.403 174 G HA2 -0.174 3.787 3.960 0.000 0.000 0.216 174 G HA3 -0.174 3.787 3.960 0.000 0.000 0.216 174 G C 1.419 176.128 174.900 -0.318 0.000 1.154 174 G CA 0.150 45.110 45.100 -0.233 0.000 0.784 174 G HN 0.115 nan 8.290 nan 0.000 0.538 175 L N -0.068 120.878 121.223 -0.462 0.000 2.042 175 L HA -0.071 4.269 4.340 0.000 0.000 0.210 175 L C 2.848 179.463 176.870 -0.426 0.000 1.076 175 L CA 0.815 55.422 54.840 -0.388 0.000 0.749 175 L CB -0.340 41.473 42.059 -0.411 0.000 0.893 175 L HN 0.211 nan 8.230 nan 0.000 0.432 176 L N -0.786 120.193 121.223 -0.406 0.000 2.217 176 L HA -0.168 4.172 4.340 0.000 0.000 0.211 176 L C 2.541 179.183 176.870 -0.381 0.000 1.107 176 L CA 0.911 55.486 54.840 -0.440 0.000 0.783 176 L CB -0.383 41.463 42.059 -0.355 0.000 0.919 176 L HN 0.320 nan 8.230 nan 0.000 0.442 177 E N 0.665 120.685 120.200 -0.300 0.000 2.028 177 E HA -0.184 4.166 4.350 0.000 0.000 0.190 177 E C 2.249 178.675 176.600 -0.289 0.000 0.984 177 E CA 1.069 57.324 56.400 -0.241 0.000 0.800 177 E CB 0.011 29.608 29.700 -0.171 0.000 0.758 177 E HN 0.390 nan 8.360 nan 0.000 0.448 178 A N 0.455 123.094 122.820 -0.302 0.000 1.968 178 A HA 0.016 4.336 4.320 0.000 0.000 0.217 178 A C 2.128 179.391 177.584 -0.535 0.000 1.169 178 A CA 1.298 53.172 52.037 -0.271 0.000 0.638 178 A CB -0.458 18.466 19.000 -0.127 0.000 0.812 178 A HN 0.379 nan 8.150 nan 0.000 0.446 179 G N -0.981 107.204 108.800 -1.026 0.000 3.371 179 G HA2 0.099 4.059 3.960 0.000 0.000 0.248 179 G HA3 0.099 4.059 3.960 0.000 0.000 0.248 179 G C 1.144 175.323 174.900 -1.201 0.000 1.161 179 G CA 0.459 44.231 45.100 -2.213 0.000 0.796 179 G HN 0.503 nan 8.290 nan 0.000 0.539 180 K N 1.297 121.299 120.400 -0.665 0.000 2.063 180 K HA -0.159 4.161 4.320 0.000 0.000 0.208 180 K C 2.753 179.193 176.600 -0.267 0.000 1.048 180 K CA 1.777 57.831 56.287 -0.388 0.000 0.928 180 K CB -0.062 32.284 32.500 -0.256 0.000 0.713 180 K HN 0.414 nan 8.250 nan 0.000 0.442 181 S N 0.497 116.052 115.700 -0.242 0.000 2.402 181 S HA -0.137 4.333 4.470 0.000 0.000 0.229 181 S C 1.438 175.997 174.600 -0.068 0.000 1.021 181 S CA 1.390 59.520 58.200 -0.116 0.000 0.974 181 S CB -0.209 62.945 63.200 -0.078 0.000 0.800 181 S HN 0.268 nan 8.310 nan 0.000 0.484 182 D N 1.733 122.071 120.400 -0.104 0.000 2.123 182 D HA 0.106 4.746 4.640 0.000 0.000 0.200 182 D C 1.985 178.307 176.300 0.037 0.000 0.976 182 D CA 0.778 54.786 54.000 0.013 0.000 0.831 182 D CB -0.413 40.514 40.800 0.211 0.000 0.974 182 D HN 0.363 nan 8.370 nan 0.000 0.469 183 L N 0.647 121.840 121.223 -0.051 0.000 2.083 183 L HA -0.118 4.223 4.340 0.000 0.000 0.209 183 L C 1.711 178.723 176.870 0.236 0.000 1.083 183 L CA 1.201 56.097 54.840 0.093 0.000 0.752 183 L CB -0.178 41.800 42.059 -0.135 0.000 0.899 183 L HN -0.013 nan 8.230 nan 0.000 0.433 184 E N 0.106 120.377 120.200 0.120 0.000 2.463 184 E HA -0.006 4.345 4.350 0.000 0.000 0.193 184 E C 0.184 176.885 176.600 0.167 0.000 1.041 184 E CA -0.232 56.251 56.400 0.137 0.000 0.879 184 E CB 0.231 29.964 29.700 0.055 0.000 0.997 184 E HN 0.430 nan 8.360 nan 0.000 0.478 185 K N 1.218 121.740 120.400 0.204 0.000 2.414 185 K HA 0.071 4.391 4.320 0.000 0.000 0.272 185 K C -0.002 176.793 176.600 0.325 0.000 0.993 185 K CA 0.062 56.469 56.287 0.201 0.000 0.964 185 K CB 0.689 33.267 32.500 0.131 0.000 0.925 185 K HN -0.243 nan 8.250 nan 0.000 0.487 186 Q N 2.342 122.294 119.800 0.253 0.000 2.333 186 Q HA 0.236 4.576 4.340 0.000 0.000 0.268 186 Q C -0.959 175.210 176.000 0.281 0.000 1.007 186 Q CA -0.482 55.497 55.803 0.293 0.000 0.810 186 Q CB 2.028 30.889 28.738 0.205 0.000 1.264 186 Q HN 0.642 nan 8.270 nan 0.000 0.452 187 E N 1.914 122.327 120.200 0.356 0.000 2.187 187 E HA 0.341 4.691 4.350 0.000 0.000 0.268 187 E C -0.644 176.097 176.600 0.235 0.000 0.896 187 E CA -0.655 55.903 56.400 0.264 0.000 0.766 187 E CB 2.220 32.071 29.700 0.253 0.000 1.142 187 E HN 0.254 nan 8.360 nan 0.000 0.408 188 K N 3.415 123.918 120.400 0.172 0.000 2.298 188 K HA 0.250 4.570 4.320 0.000 0.000 0.280 188 K C -2.103 174.565 176.600 0.114 0.000 1.032 188 K CA -1.510 54.854 56.287 0.128 0.000 0.958 188 K CB 0.529 33.100 32.500 0.119 0.000 0.978 188 K HN 0.237 nan 8.250 nan 0.000 0.472 189 P HA 0.070 nan 4.420 nan 0.000 0.274 189 P C -0.657 176.716 177.300 0.121 0.000 1.231 189 P CA -0.316 62.860 63.100 0.126 0.000 0.790 189 P CB 0.872 32.551 31.700 -0.034 0.000 0.951 190 V N 1.632 121.653 119.914 0.178 0.000 2.604 190 V HA 0.654 4.774 4.120 0.000 0.000 0.305 190 V C 0.243 176.480 176.094 0.239 0.000 1.043 190 V CA -0.663 61.757 62.300 0.200 0.000 0.888 190 V CB 1.579 33.547 31.823 0.241 0.000 0.995 190 V HN 0.820 nan 8.190 nan 0.000 0.429 191 A N 4.392 127.328 122.820 0.192 0.000 2.356 191 A HA 1.024 5.345 4.320 0.000 0.000 0.323 191 A C -1.304 176.473 177.584 0.322 0.000 1.119 191 A CA -0.599 51.497 52.037 0.099 0.000 0.790 191 A CB 1.414 20.369 19.000 -0.075 0.000 1.273 191 A HN 1.238 nan 8.150 nan 0.000 0.452 192 W N 0.431 121.766 121.300 0.059 0.000 3.118 192 W HA 0.714 5.374 4.660 0.000 0.000 0.328 192 W C -2.191 174.463 176.519 0.226 0.000 1.239 192 W CA -0.974 56.428 57.345 0.095 0.000 1.176 192 W CB 0.832 30.331 29.460 0.066 0.000 1.433 192 W HN 0.540 nan 8.180 nan 0.000 0.562 193 L N 3.422 124.892 121.223 0.411 0.000 2.334 193 L HA 0.842 5.182 4.340 0.000 0.000 0.273 193 L C 0.243 177.434 176.870 0.536 0.000 1.013 193 L CA -0.919 54.188 54.840 0.445 0.000 0.816 193 L CB 1.802 44.117 42.059 0.428 0.000 1.278 193 L HN 0.761 nan 8.230 nan 0.000 0.431 194 S N 0.325 116.402 115.700 0.629 0.000 2.656 194 S HA 0.823 5.294 4.470 0.000 0.000 0.273 194 S C -0.926 174.007 174.600 0.556 0.000 1.168 194 S CA -0.635 57.911 58.200 0.576 0.000 0.817 194 S CB 2.020 65.548 63.200 0.547 0.000 1.146 194 S HN 0.697 nan 8.310 nan 0.000 0.475 195 S N -0.403 115.559 115.700 0.437 0.000 2.556 195 S HA 0.763 5.233 4.470 0.000 0.000 0.271 195 S C -1.280 173.416 174.600 0.160 0.000 1.135 195 S CA -0.795 57.536 58.200 0.217 0.000 0.858 195 S CB 1.178 64.446 63.200 0.114 0.000 1.114 195 S HN 1.242 nan 8.310 nan 0.000 0.468 196 V N 2.452 122.409 119.914 0.073 0.000 2.417 196 V HA 0.623 4.743 4.120 0.000 0.000 0.291 196 V C -2.228 173.879 176.094 0.021 0.000 1.024 196 V CA -1.676 60.660 62.300 0.060 0.000 0.861 196 V CB 0.894 32.746 31.823 0.049 0.000 0.985 196 V HN 0.871 nan 8.190 nan 0.000 0.436 203 H N 0.151 119.188 119.070 -0.055 0.000 2.600 203 H HA 0.799 5.355 4.556 0.000 0.000 0.357 203 H C -0.491 174.781 175.328 -0.094 0.000 1.106 203 H CA -0.700 55.300 56.048 -0.080 0.000 1.193 203 H CB 2.492 32.209 29.762 -0.075 0.000 1.594 203 H HN 0.214 nan 8.280 nan 0.000 0.526 204 R N 1.507 121.995 120.500 -0.020 0.000 2.711 204 R HA 0.262 4.602 4.340 0.000 0.000 0.284 204 R C -0.927 175.276 176.300 -0.161 0.000 0.968 204 R CA -0.878 55.158 56.100 -0.106 0.000 0.924 204 R CB 2.131 32.317 30.300 -0.190 0.000 1.162 204 R HN 0.631 nan 8.270 nan 0.000 0.465 205 Q N 3.281 122.991 119.800 -0.150 0.000 2.347 205 Q HA 0.267 4.607 4.340 0.000 0.000 0.262 205 Q C -1.203 174.644 176.000 -0.254 0.000 0.980 205 Q CA -0.835 54.852 55.803 -0.192 0.000 0.867 205 Q CB 1.001 29.676 28.738 -0.105 0.000 1.242 205 Q HN 0.235 nan 8.270 nan 0.000 0.453 206 L N 4.124 125.073 121.223 -0.458 0.000 2.326 206 L HA 0.441 4.781 4.340 0.000 0.000 0.278 206 L C -0.546 176.177 176.870 -0.245 0.000 1.092 206 L CA -0.314 54.211 54.840 -0.525 0.000 0.810 206 L CB 1.538 42.865 42.059 -1.219 0.000 1.153 206 L HN 0.422 nan 8.230 nan 0.000 0.439 207 V N 2.021 121.998 119.914 0.105 0.000 2.531 207 V HA 0.353 4.473 4.120 0.000 0.000 0.301 207 V C -0.488 175.681 176.094 0.125 0.000 1.034 207 V CA -0.721 61.617 62.300 0.064 0.000 0.865 207 V CB 1.983 33.711 31.823 -0.159 0.000 0.995 207 V HN 0.881 nan 8.190 nan 0.000 0.424 208 c N 6.404 125.018 118.600 0.023 0.000 2.264 208 c HA 0.558 5.128 4.570 0.000 0.000 0.324 208 c C 0.073 173.846 174.090 -0.528 0.000 1.267 208 c CA -0.369 55.816 56.329 -0.241 0.000 1.618 208 c CB -0.844 41.379 42.510 -0.478 0.000 2.278 208 c HN 0.926 nan 8.230 nan 0.000 0.499 209 H N 4.501 123.195 119.070 -0.627 0.000 2.467 209 H HA 0.512 5.069 4.556 0.000 0.000 0.326 209 H C -0.628 174.048 175.328 -1.086 0.000 1.094 209 H CA -0.372 55.039 56.048 -1.061 0.000 1.253 209 H CB 1.548 30.252 29.762 -1.763 0.000 1.439 209 H HN 0.469 nan 8.280 nan 0.000 0.479 210 V N 2.625 122.066 119.914 -0.788 0.000 2.443 210 V HA 0.252 4.372 4.120 0.000 0.000 0.293 210 V C -0.011 175.953 176.094 -0.217 0.000 1.021 210 V CA -0.530 61.528 62.300 -0.402 0.000 0.848 210 V CB 1.670 33.308 31.823 -0.309 0.000 0.998 210 V HN 0.743 nan 8.190 nan 0.000 0.424 211 S N 2.724 118.463 115.700 0.064 0.000 2.549 211 S HA 0.760 5.230 4.470 0.000 0.000 0.280 211 S C 0.549 175.343 174.600 0.324 0.000 1.109 211 S CA 0.551 58.913 58.200 0.270 0.000 0.905 211 S CB 1.719 65.207 63.200 0.481 0.000 1.081 211 S HN 1.976 nan 8.310 nan 0.000 0.477 212 G N 2.335 111.272 108.800 0.228 0.000 2.159 212 G HA2 -0.169 3.791 3.960 0.000 0.000 0.227 212 G HA3 -0.169 3.791 3.960 0.000 0.000 0.227 212 G C -0.141 174.865 174.900 0.177 0.000 0.986 212 G CA 0.183 45.383 45.100 0.167 0.000 0.651 212 G HN 1.256 nan 8.290 nan 0.000 0.523 213 F N -0.361 119.660 119.950 0.119 0.000 2.375 213 F HA 0.839 5.367 4.527 0.000 0.000 0.333 213 F C -0.204 175.767 175.800 0.286 0.000 1.104 213 F CA -2.170 55.827 58.000 -0.005 0.000 1.149 213 F CB 0.873 39.646 39.000 -0.378 0.000 1.190 213 F HN 0.152 nan 8.300 nan 0.000 0.533 214 Y N 3.887 124.401 120.300 0.357 0.000 2.436 214 Y HA 0.426 4.976 4.550 0.000 0.000 0.327 214 Y C -2.802 173.416 175.900 0.529 0.000 1.138 214 Y CA -2.275 56.086 58.100 0.435 0.000 1.042 214 Y CB 2.307 40.918 38.460 0.252 0.000 1.302 214 Y HN 0.526 nan 8.280 nan 0.000 0.439 215 P HA 0.159 nan 4.420 nan 0.000 0.297 215 P C -0.051 177.218 177.300 -0.053 0.000 1.303 215 P CA -0.108 62.514 63.100 -0.797 0.000 0.753 215 P CB 1.375 32.768 31.700 -0.512 0.000 1.281 216 K N -0.626 119.651 120.400 -0.205 0.000 2.103 216 K HA 0.029 4.349 4.320 0.000 0.000 0.204 216 K C -1.254 175.362 176.600 0.028 0.000 1.052 216 K CA 0.691 56.853 56.287 -0.209 0.000 0.945 216 K CB -1.610 30.430 32.500 -0.766 0.000 0.722 216 K HN 0.421 nan 8.250 nan 0.000 0.443 217 P HA -0.061 nan 4.420 nan 0.000 0.263 217 P C -1.126 176.266 177.300 0.153 0.000 1.195 217 P CA 0.215 63.325 63.100 0.017 0.000 0.762 217 P CB 0.906 32.565 31.700 -0.069 0.000 0.799 218 V N 0.754 120.778 119.914 0.184 0.000 3.160 218 V HA 0.712 4.832 4.120 0.000 0.000 0.310 218 V C -1.549 174.621 176.094 0.127 0.000 1.181 218 V CA -1.173 61.168 62.300 0.068 0.000 1.047 218 V CB 2.495 34.128 31.823 -0.317 0.000 1.068 218 V HN 0.573 nan 8.190 nan 0.000 0.441 219 W N 1.113 122.332 121.300 -0.135 0.000 2.900 219 W HA 0.809 5.469 4.660 0.000 0.000 0.336 219 W C -1.964 174.446 176.519 -0.181 0.000 1.064 219 W CA -0.529 56.741 57.345 -0.125 0.000 1.237 219 W CB 1.989 31.391 29.460 -0.097 0.000 1.391 219 W HN 0.583 nan 8.180 nan 0.000 0.468 220 V N 7.650 127.230 119.914 -0.558 0.000 2.569 220 V HA 0.578 4.699 4.120 0.000 0.000 0.301 220 V C -0.799 174.756 176.094 -0.898 0.000 1.044 220 V CA -0.729 61.214 62.300 -0.596 0.000 0.874 220 V CB 1.435 32.983 31.823 -0.458 0.000 1.002 220 V HN 0.586 nan 8.190 nan 0.000 0.424 221 M N 4.580 123.618 119.600 -0.936 0.000 2.378 221 M HA 0.610 5.090 4.480 0.000 0.000 0.289 221 M C -1.802 174.194 176.300 -0.506 0.000 1.136 221 M CA -0.392 54.437 55.300 -0.785 0.000 0.917 221 M CB 2.128 34.051 32.600 -1.129 0.000 1.669 221 M HN 0.581 nan 8.290 nan 0.000 0.461 222 W N 5.842 126.962 121.300 -0.299 0.000 2.238 222 W HA 0.542 5.202 4.660 0.000 0.000 0.321 222 W C -0.458 175.971 176.519 -0.150 0.000 1.293 222 W CA -0.123 57.101 57.345 -0.202 0.000 1.204 222 W CB 0.726 30.074 29.460 -0.186 0.000 1.167 222 W HN 0.344 nan 8.180 nan 0.000 0.553 223 M N 3.126 122.787 119.600 0.101 0.000 2.518 223 M HA 0.361 4.841 4.480 0.000 0.000 0.300 223 M C -0.734 175.629 176.300 0.105 0.000 1.175 223 M CA -1.180 54.162 55.300 0.069 0.000 0.890 223 M CB 2.353 34.966 32.600 0.022 0.000 1.710 223 M HN 0.427 nan 8.290 nan 0.000 0.453 224 R N 0.667 121.230 120.500 0.104 0.000 2.312 224 R HA 0.532 4.872 4.340 0.000 0.000 0.310 224 R C 0.622 177.001 176.300 0.132 0.000 1.064 224 R CA 0.767 56.944 56.100 0.129 0.000 0.983 224 R CB 0.364 30.722 30.300 0.097 0.000 1.139 224 R HN 0.994 nan 8.270 nan 0.000 0.536 225 G N 3.380 112.293 108.800 0.189 0.000 2.565 225 G HA2 -0.354 3.606 3.960 0.000 0.000 0.295 225 G HA3 -0.354 3.606 3.960 0.000 0.000 0.295 225 G C 0.166 175.142 174.900 0.126 0.000 1.165 225 G CA 0.434 45.640 45.100 0.178 0.000 0.977 225 G HN 0.649 nan 8.290 nan 0.000 0.546 226 D N 1.777 122.234 120.400 0.094 0.000 2.328 226 D HA 0.116 4.756 4.640 0.000 0.000 0.221 226 D C 1.247 177.591 176.300 0.073 0.000 1.072 226 D CA 0.677 54.722 54.000 0.075 0.000 0.850 226 D CB 0.293 41.124 40.800 0.053 0.000 0.922 226 D HN 0.595 nan 8.370 nan 0.000 0.516 227 Q N 1.785 121.630 119.800 0.073 0.000 2.322 227 Q HA 0.102 4.443 4.340 0.000 0.000 0.256 227 Q C -0.516 175.526 176.000 0.070 0.000 0.960 227 Q CA -0.318 55.522 55.803 0.063 0.000 0.934 227 Q CB 0.775 29.544 28.738 0.051 0.000 1.200 227 Q HN 0.055 nan 8.270 nan 0.000 0.435 228 E N 3.294 123.541 120.200 0.078 0.000 2.417 228 E HA -0.011 4.339 4.350 0.000 0.000 0.261 228 E C -0.550 176.067 176.600 0.027 0.000 1.000 228 E CA 0.029 56.472 56.400 0.071 0.000 0.919 228 E CB 0.678 30.440 29.700 0.103 0.000 0.955 228 E HN 0.502 nan 8.360 nan 0.000 0.455 229 Q N 2.765 122.574 119.800 0.015 0.000 2.307 229 Q HA 0.027 4.367 4.340 0.000 0.000 0.259 229 Q C 0.441 176.400 176.000 -0.069 0.000 0.998 229 Q CA 0.226 56.021 55.803 -0.014 0.000 0.923 229 Q CB 1.123 29.868 28.738 0.011 0.000 1.196 229 Q HN 0.582 nan 8.270 nan 0.000 0.416 230 Q N 1.121 120.874 119.800 -0.079 0.000 2.378 230 Q HA -0.001 4.339 4.340 0.000 0.000 0.205 230 Q C 1.364 177.250 176.000 -0.190 0.000 0.954 230 Q CA 0.769 56.508 55.803 -0.108 0.000 0.901 230 Q CB 0.314 29.012 28.738 -0.066 0.000 0.981 230 Q HN 0.791 nan 8.270 nan 0.000 0.483 231 G N 0.698 109.375 108.800 -0.206 0.000 2.848 231 G HA2 -0.061 3.899 3.960 0.000 0.000 0.208 231 G HA3 -0.061 3.899 3.960 0.000 0.000 0.208 231 G C 0.358 174.942 174.900 -0.526 0.000 1.152 231 G CA -0.063 44.839 45.100 -0.330 0.000 0.789 231 G HN 0.114 nan 8.290 nan 0.000 0.531 232 T N 1.992 116.327 114.554 -0.365 0.000 2.928 232 T HA 0.174 4.524 4.350 0.000 0.000 0.305 232 T C -0.420 173.986 174.700 -0.490 0.000 1.035 232 T CA 0.428 62.359 62.100 -0.281 0.000 1.145 232 T CB 0.469 69.253 68.868 -0.141 0.000 0.963 232 T HN 0.234 nan 8.240 nan 0.000 0.545 233 H N 2.674 121.700 119.070 -0.073 0.000 2.589 233 H HA 0.420 4.976 4.556 0.000 0.000 0.351 233 H C 0.040 175.310 175.328 -0.097 0.000 1.074 233 H CA -0.663 55.334 56.048 -0.084 0.000 1.203 233 H CB 1.393 31.109 29.762 -0.077 0.000 1.558 233 H HN 0.424 nan 8.280 nan 0.000 0.522 234 R N 0.774 121.273 120.500 -0.002 0.000 2.428 234 R HA 0.427 4.767 4.340 0.000 0.000 0.294 234 R C 0.836 177.091 176.300 -0.075 0.000 1.000 234 R CA -0.355 55.687 56.100 -0.097 0.000 0.960 234 R CB 1.321 31.521 30.300 -0.166 0.000 1.076 234 R HN 0.750 nan 8.270 nan 0.000 0.475 235 G N 0.862 109.600 108.800 -0.102 0.000 2.508 235 G HA2 0.059 4.019 3.960 0.000 0.000 0.278 235 G HA3 0.059 4.019 3.960 0.000 0.000 0.278 235 G C -0.614 174.230 174.900 -0.094 0.000 1.389 235 G CA -0.512 44.551 45.100 -0.061 0.000 1.050 235 G HN 0.481 nan 8.290 nan 0.000 0.522 236 D N -0.801 119.587 120.400 -0.020 0.000 2.344 236 D HA 0.270 4.910 4.640 0.000 0.000 0.244 236 D C -0.290 176.016 176.300 0.010 0.000 1.134 236 D CA 0.130 54.146 54.000 0.027 0.000 0.930 236 D CB 0.772 41.626 40.800 0.090 0.000 1.175 236 D HN 0.055 nan 8.370 nan 0.000 0.437 237 F N 0.663 120.646 119.950 0.056 0.000 2.472 237 F HA 0.206 4.733 4.527 0.000 0.000 0.364 237 F C 0.413 176.385 175.800 0.287 0.000 1.090 237 F CA -0.232 57.825 58.000 0.095 0.000 1.188 237 F CB 0.275 39.102 39.000 -0.288 0.000 1.105 237 F HN -0.097 nan 8.300 nan 0.000 0.536 238 L N 6.193 127.765 121.223 0.581 0.000 2.346 238 L HA 0.538 4.878 4.340 0.000 0.000 0.276 238 L C -2.425 174.745 176.870 0.499 0.000 1.006 238 L CA -2.330 52.789 54.840 0.465 0.000 0.817 238 L CB 1.851 44.041 42.059 0.218 0.000 1.272 238 L HN 0.327 nan 8.230 nan 0.000 0.421 239 P HA 0.192 nan 4.420 nan 0.000 0.282 239 P C -1.282 175.963 177.300 -0.092 0.000 1.249 239 P CA -0.490 62.506 63.100 -0.174 0.000 0.806 239 P CB 1.137 32.700 31.700 -0.227 0.000 0.984 240 N N 0.599 119.201 118.700 -0.165 0.000 2.482 240 N HA 0.266 5.006 4.740 0.000 0.000 0.279 240 N C 1.386 176.836 175.510 -0.099 0.000 1.182 240 N CA -0.515 52.490 53.050 -0.074 0.000 0.969 240 N CB 1.082 39.555 38.487 -0.024 0.000 1.201 240 N HN 0.348 nan 8.380 nan 0.000 0.523 241 A N 0.419 123.208 122.820 -0.051 0.000 2.024 241 A HA -0.184 4.136 4.320 0.000 0.000 0.220 241 A C 0.988 178.533 177.584 -0.066 0.000 1.164 241 A CA 1.739 53.748 52.037 -0.048 0.000 0.643 241 A CB -0.391 18.593 19.000 -0.026 0.000 0.806 241 A HN 0.753 nan 8.150 nan 0.000 0.451 242 D N -1.301 119.056 120.400 -0.072 0.000 2.336 242 D HA 0.085 4.725 4.640 0.000 0.000 0.228 242 D C 0.245 176.470 176.300 -0.125 0.000 1.120 242 D CA 0.315 54.268 54.000 -0.078 0.000 0.839 242 D CB -0.682 40.090 40.800 -0.047 0.000 0.932 242 D HN 0.531 nan 8.370 nan 0.000 0.509 243 E N -0.727 119.369 120.200 -0.173 0.000 2.791 243 E HA -0.196 4.154 4.350 0.000 0.000 0.271 243 E C -0.255 176.156 176.600 -0.315 0.000 1.044 243 E CA 0.958 57.203 56.400 -0.258 0.000 0.814 243 E CB -1.698 27.889 29.700 -0.188 0.000 1.400 243 E HN 0.700 nan 8.360 nan 0.000 0.423 244 T N -3.301 111.095 114.554 -0.263 0.000 2.893 244 T HA 0.618 4.969 4.350 0.000 0.000 0.279 244 T C -0.021 174.414 174.700 -0.442 0.000 0.991 244 T CA -0.715 61.274 62.100 -0.185 0.000 0.950 244 T CB 1.097 69.952 68.868 -0.023 0.000 1.223 244 T HN 0.251 nan 8.240 nan 0.000 0.585 245 W N -0.687 120.435 121.300 -0.296 0.000 2.781 245 W HA 0.638 5.298 4.660 0.000 0.000 0.345 245 W C -1.079 175.189 176.519 -0.419 0.000 1.085 245 W CA -1.127 55.958 57.345 -0.435 0.000 1.198 245 W CB 1.565 30.589 29.460 -0.726 0.000 1.423 245 W HN 0.784 nan 8.180 nan 0.000 0.532 246 Y N 3.001 123.396 120.300 0.159 0.000 2.446 246 Y HA 0.730 5.280 4.550 0.000 0.000 0.345 246 Y C -1.378 174.683 175.900 0.269 0.000 0.984 246 Y CA -1.308 56.925 58.100 0.222 0.000 1.058 246 Y CB 1.321 39.896 38.460 0.192 0.000 1.220 246 Y HN 0.389 nan 8.280 nan 0.000 0.455 247 L N 5.839 127.130 121.223 0.114 0.000 2.506 247 L HA 0.458 4.798 4.340 0.000 0.000 0.257 247 L C -1.868 174.830 176.870 -0.288 0.000 0.964 247 L CA -0.338 54.486 54.840 -0.028 0.000 0.836 247 L CB 2.342 44.281 42.059 -0.199 0.000 1.384 247 L HN 0.766 nan 8.230 nan 0.000 0.410 248 Q N 3.487 123.182 119.800 -0.176 0.000 2.399 248 Q HA 0.958 5.298 4.340 0.000 0.000 0.276 248 Q C -1.558 174.315 176.000 -0.213 0.000 1.098 248 Q CA -0.945 54.697 55.803 -0.269 0.000 0.827 248 Q CB 2.472 31.072 28.738 -0.230 0.000 1.386 248 Q HN 0.901 nan 8.270 nan 0.000 0.443 249 A N 1.193 123.892 122.820 -0.201 0.000 2.371 249 A HA 0.762 5.082 4.320 0.000 0.000 0.311 249 A C -0.601 177.045 177.584 0.103 0.000 1.068 249 A CA -0.465 51.519 52.037 -0.089 0.000 0.744 249 A CB 1.846 20.743 19.000 -0.172 0.000 1.239 249 A HN 0.825 nan 8.150 nan 0.000 0.435 250 T N -0.700 113.900 114.554 0.077 0.000 2.908 250 T HA 0.720 5.071 4.350 0.000 0.000 0.290 250 T C -1.017 173.597 174.700 -0.144 0.000 1.034 250 T CA -0.667 61.436 62.100 0.005 0.000 1.010 250 T CB 1.448 70.293 68.868 -0.039 0.000 1.068 250 T HN 1.129 nan 8.240 nan 0.000 0.481 251 L N 1.709 122.652 121.223 -0.467 0.000 2.439 251 L HA 0.526 4.866 4.340 0.000 0.000 0.270 251 L C -1.570 175.031 176.870 -0.447 0.000 0.972 251 L CA -0.414 54.112 54.840 -0.524 0.000 0.836 251 L CB 1.836 43.361 42.059 -0.891 0.000 1.255 251 L HN 0.688 nan 8.230 nan 0.000 0.404 252 D N 4.209 124.453 120.400 -0.261 0.000 2.308 252 D HA 0.535 5.175 4.640 0.000 0.000 0.251 252 D C -0.265 175.892 176.300 -0.237 0.000 1.127 252 D CA 0.327 54.198 54.000 -0.216 0.000 0.876 252 D CB 1.825 42.547 40.800 -0.131 0.000 1.176 252 D HN 0.416 nan 8.370 nan 0.000 0.446 253 V N -0.920 118.855 119.914 -0.233 0.000 3.078 253 V HA 0.482 4.603 4.120 0.000 0.000 0.311 253 V C -0.090 175.935 176.094 -0.114 0.000 1.138 253 V CA -1.107 61.069 62.300 -0.207 0.000 1.007 253 V CB 2.158 33.808 31.823 -0.289 0.000 1.045 253 V HN 0.335 nan 8.190 nan 0.000 0.432 254 E N 1.609 121.767 120.200 -0.070 0.000 2.383 254 E HA 0.541 4.891 4.350 0.000 0.000 0.264 254 E C 0.511 177.096 176.600 -0.024 0.000 1.050 254 E CA 0.042 56.462 56.400 0.034 0.000 0.896 254 E CB 1.433 31.156 29.700 0.039 0.000 0.982 254 E HN 1.176 nan 8.360 nan 0.000 0.424 255 A N 1.949 124.764 122.820 -0.008 0.000 2.565 255 A HA 0.317 4.637 4.320 0.000 0.000 0.237 255 A C 1.229 178.796 177.584 -0.029 0.000 1.053 255 A CA 0.861 52.875 52.037 -0.039 0.000 0.755 255 A CB -0.336 18.642 19.000 -0.035 0.000 0.980 255 A HN 0.862 nan 8.150 nan 0.000 0.506 256 G N 1.156 109.938 108.800 -0.030 0.000 2.299 256 G HA2 -0.254 3.706 3.960 0.000 0.000 0.237 256 G HA3 -0.254 3.706 3.960 0.000 0.000 0.237 256 G C 0.743 175.631 174.900 -0.020 0.000 1.027 256 G CA 0.636 45.731 45.100 -0.008 0.000 0.619 256 G HN 0.751 nan 8.290 nan 0.000 0.513 257 E N 0.736 120.902 120.200 -0.057 0.000 2.427 257 E HA 0.049 4.399 4.350 0.000 0.000 0.196 257 E C 2.036 178.577 176.600 -0.098 0.000 1.028 257 E CA 0.970 57.329 56.400 -0.069 0.000 0.864 257 E CB -0.027 29.616 29.700 -0.094 0.000 0.813 257 E HN 0.720 nan 8.360 nan 0.000 0.514 258 E N 1.261 121.364 120.200 -0.162 0.000 2.110 258 E HA -0.075 4.275 4.350 0.000 0.000 0.193 258 E C 0.747 177.351 176.600 0.008 0.000 0.988 258 E CA 0.718 56.948 56.400 -0.283 0.000 0.804 258 E CB -0.134 29.161 29.700 -0.674 0.000 0.745 258 E HN 0.125 nan 8.360 nan 0.000 0.458 259 A N 0.538 123.425 122.820 0.111 0.000 2.561 259 A HA 0.374 4.694 4.320 0.000 0.000 0.251 259 A C 1.382 179.073 177.584 0.179 0.000 1.062 259 A CA 0.816 52.972 52.037 0.198 0.000 0.761 259 A CB -0.647 18.438 19.000 0.141 0.000 0.986 259 A HN 0.463 nan 8.150 nan 0.000 0.510 260 G N 1.373 110.328 108.800 0.258 0.000 2.194 260 G HA2 -0.181 3.779 3.960 0.000 0.000 0.236 260 G HA3 -0.181 3.779 3.960 0.000 0.000 0.236 260 G C 0.076 175.196 174.900 0.366 0.000 0.987 260 G CA 0.170 45.433 45.100 0.271 0.000 0.635 260 G HN 0.790 nan 8.290 nan 0.000 0.520 261 L N 0.875 122.305 121.223 0.345 0.000 2.357 261 L HA 0.770 5.110 4.340 0.000 0.000 0.273 261 L C 0.619 177.667 176.870 0.297 0.000 1.080 261 L CA -0.173 54.860 54.840 0.322 0.000 0.803 261 L CB 1.677 43.898 42.059 0.270 0.000 1.174 261 L HN 0.417 nan 8.230 nan 0.000 0.443 262 A N 1.444 124.274 122.820 0.018 0.000 2.498 262 A HA 0.550 4.871 4.320 0.000 0.000 0.298 262 A C -1.235 176.053 177.584 -0.493 0.000 1.075 262 A CA -0.511 51.270 52.037 -0.427 0.000 0.714 262 A CB 1.691 19.937 19.000 -1.256 0.000 1.299 262 A HN 0.768 nan 8.150 nan 0.000 0.407 263 c N 1.522 119.604 118.600 -0.862 0.000 2.350 263 c HA 0.806 5.377 4.570 0.000 0.000 0.348 263 c C 0.271 174.027 174.090 -0.557 0.000 1.260 263 c CA -0.411 55.266 56.329 -1.086 0.000 1.966 263 c CB -0.045 41.710 42.510 -1.258 0.000 2.380 263 c HN 0.888 nan 8.230 nan 0.000 0.535 264 R N 4.339 124.592 120.500 -0.410 0.000 2.534 264 R HA 0.715 5.055 4.340 0.000 0.000 0.301 264 R C -1.520 174.743 176.300 -0.061 0.000 0.961 264 R CA -0.434 55.580 56.100 -0.143 0.000 0.871 264 R CB 1.811 32.144 30.300 0.054 0.000 1.170 264 R HN 0.717 nan 8.270 nan 0.000 0.446 265 V N 3.961 123.865 119.914 -0.017 0.000 2.487 265 V HA 0.530 4.650 4.120 0.000 0.000 0.298 265 V C -1.280 174.878 176.094 0.106 0.000 1.028 265 V CA -0.676 61.639 62.300 0.025 0.000 0.860 265 V CB 1.706 33.450 31.823 -0.133 0.000 0.991 265 V HN 0.799 nan 8.190 nan 0.000 0.427 266 K N 6.054 126.581 120.400 0.211 0.000 2.235 266 K HA 0.573 4.893 4.320 0.000 0.000 0.266 266 K C -1.043 175.621 176.600 0.107 0.000 0.980 266 K CA -0.638 55.701 56.287 0.086 0.000 0.849 266 K CB 1.322 33.774 32.500 -0.080 0.000 1.098 266 K HN 0.893 nan 8.250 nan 0.000 0.445 267 H N 0.836 119.886 119.070 -0.033 0.000 3.038 267 H HA 0.024 4.580 4.556 0.000 0.000 0.362 267 H C 0.566 175.893 175.328 -0.000 0.000 1.167 267 H CA -0.199 55.832 56.048 -0.027 0.000 1.197 267 H CB 2.010 31.747 29.762 -0.042 0.000 1.840 267 H HN 0.689 nan 8.280 nan 0.000 0.540 268 S N 2.189 117.571 115.700 -0.529 0.000 2.392 268 S HA -0.257 4.214 4.470 0.000 0.000 0.232 268 S C 1.915 176.484 174.600 -0.052 0.000 1.041 268 S CA 1.805 59.840 58.200 -0.276 0.000 1.026 268 S CB -0.547 62.464 63.200 -0.315 0.000 0.845 268 S HN 0.607 nan 8.310 nan 0.000 0.465 269 S N 1.945 117.739 115.700 0.156 0.000 2.474 269 S HA 0.139 4.609 4.470 0.000 0.000 0.235 269 S C 1.647 176.350 174.600 0.171 0.000 0.997 269 S CA 0.712 59.065 58.200 0.254 0.000 0.949 269 S CB -0.789 62.660 63.200 0.415 0.000 0.766 269 S HN 0.581 nan 8.310 nan 0.000 0.517 270 L N 0.946 122.258 121.223 0.149 0.000 2.492 270 L HA 0.263 4.603 4.340 0.000 0.000 0.223 270 L C 1.723 178.622 176.870 0.049 0.000 1.132 270 L CA 0.281 55.177 54.840 0.093 0.000 0.850 270 L CB -1.095 41.015 42.059 0.084 0.000 0.966 270 L HN 0.549 nan 8.230 nan 0.000 0.454 271 G N 0.661 109.480 108.800 0.032 0.000 2.323 271 G HA2 -0.200 3.760 3.960 0.000 0.000 0.292 271 G HA3 -0.200 3.760 3.960 0.000 0.000 0.292 271 G C 1.006 175.904 174.900 -0.004 0.000 1.040 271 G CA 0.465 45.572 45.100 0.010 0.000 0.942 271 G HN 0.667 nan 8.290 nan 0.000 0.506 272 G N -1.704 107.085 108.800 -0.018 0.000 2.184 272 G HA2 -0.286 3.674 3.960 0.000 0.000 0.264 272 G HA3 -0.286 3.674 3.960 0.000 0.000 0.264 272 G C 0.408 175.295 174.900 -0.022 0.000 0.975 272 G CA 0.832 45.912 45.100 -0.034 0.000 0.642 272 G HN 1.178 nan 8.290 nan 0.000 0.536 273 Q N 1.696 121.495 119.800 -0.001 0.000 2.673 273 Q HA 0.267 4.607 4.340 0.000 0.000 0.224 273 Q C -0.644 175.364 176.000 0.013 0.000 1.226 273 Q CA -0.475 55.332 55.803 0.007 0.000 1.019 273 Q CB 0.596 29.345 28.738 0.018 0.000 1.312 273 Q HN 0.425 nan 8.270 nan 0.000 0.566 274 D N 1.554 121.955 120.400 0.000 0.000 2.449 274 D HA 0.013 4.654 4.640 0.000 0.000 0.236 274 D C 0.369 176.677 176.300 0.013 0.000 1.149 274 D CA 0.287 54.291 54.000 0.006 0.000 0.878 274 D CB 1.028 41.825 40.800 -0.005 0.000 1.198 274 D HN 0.281 nan 8.370 nan 0.000 0.446 275 I N 2.533 123.107 120.570 0.007 0.000 2.416 275 I HA 0.180 4.351 4.170 0.000 0.000 0.288 275 I C 0.414 176.510 176.117 -0.035 0.000 1.051 275 I CA -0.144 61.152 61.300 -0.006 0.000 1.375 275 I CB 0.051 38.041 38.000 -0.017 0.000 1.407 275 I HN 0.187 nan 8.210 nan 0.000 0.516 276 I N 7.585 128.141 120.570 -0.024 0.000 2.439 276 I HA 0.379 4.549 4.170 0.000 0.000 0.285 276 I C -0.595 175.492 176.117 -0.050 0.000 1.021 276 I CA -0.311 60.947 61.300 -0.069 0.000 1.091 276 I CB 1.745 39.743 38.000 -0.004 0.000 1.242 276 I HN 0.214 nan 8.210 nan 0.000 0.439 277 L N 6.574 127.703 121.223 -0.157 0.000 2.343 277 L HA 0.482 4.822 4.340 0.000 0.000 0.278 277 L C -1.120 175.669 176.870 -0.135 0.000 0.996 277 L CA -0.715 54.084 54.840 -0.068 0.000 0.831 277 L CB 1.484 43.502 42.059 -0.068 0.000 1.232 277 L HN 0.463 nan 8.230 nan 0.000 0.413 278 Y N 2.402 122.741 120.300 0.064 0.000 2.313 278 Y HA 0.127 4.678 4.550 0.000 0.000 0.332 278 Y C 0.482 176.500 175.900 0.196 0.000 1.071 278 Y CA 0.053 58.235 58.100 0.137 0.000 1.169 278 Y CB 1.296 39.816 38.460 0.100 0.000 1.192 278 Y HN 0.560 nan 8.280 nan 0.000 0.487 279 W N 0.000 121.473 121.300 0.288 0.000 2.388 279 W HA 0.000 4.660 4.660 0.000 0.000 0.303 279 W CA 0.000 57.500 57.345 0.258 0.000 1.226 279 W CB 0.000 29.612 29.460 0.254 0.000 1.126 279 W HN 0.000 nan 8.180 nan 0.000 0.535