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 1khk_1_A DATA FIRST_RESID 6 DATA SEQUENCE VLENRAAQGN ITAPGGARRL TGDQTAALRN SLSDKPAKNI ILLIGDGMGD DATA SEQUENCE SEITAARNYA EGAGGFFKGI DALPLTGQYT HYALNKKTGK PDYVTDSAAS DATA SEQUENCE ATAWSTGVKT YNGALGVDIH EKDHPTILEM AKAAGLATGN VSTAELQHAT DATA SEQUENCE PAALVAHVTS RKcYGPSATS QKcPGNALEK GGKGSITEQL LNARADVTLG DATA SEQUENCE GGAKTFAETA TAGEWQGKTL REEAEARGYQ LVSDAASLNS VTEANQQKPL DATA SEQUENCE LGLFADGNMP VRWLGPKATY HGNIDKPAVT cTPNPQRNDS VPTLAQMTDK DATA SEQUENCE AIELLSKNEK GFFLQVEGAS IDKQNHAANP cGQIGETVDL DEAVQRALEF DATA SEQUENCE AKKEGNTLVI VTADHAHASQ IVAPDTKAPG LTQALNTKDG AVMVMSYGNS DATA SEQUENCE EEDSQEHTGS QLRIAAYGPH AANVVGLTDQ TDLFYTMKAA LGLK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.109 176.094 0.026 0.000 1.182 6 V CA 0.000 62.320 62.300 0.033 0.000 1.235 6 V CB 0.000 31.852 31.823 0.049 0.000 1.184 7 L N 0.819 122.042 121.223 0.001 0.000 2.492 7 L HA 0.546 4.886 4.340 0.000 0.000 0.280 7 L C 1.591 178.457 176.870 -0.006 0.000 1.240 7 L CA 1.759 56.587 54.840 -0.021 0.000 0.831 7 L CB 0.522 42.543 42.059 -0.064 0.000 1.100 7 L HN 0.695 nan 8.230 nan 0.000 0.505 8 E N 0.662 120.854 120.200 -0.012 0.000 2.498 8 E HA 0.121 4.471 4.350 0.000 0.000 0.203 8 E C 0.336 176.954 176.600 0.030 0.000 1.013 8 E CA 0.281 56.712 56.400 0.051 0.000 0.927 8 E CB -0.187 29.539 29.700 0.043 0.000 1.012 8 E HN 0.647 nan 8.360 nan 0.000 0.482 9 N N 0.364 118.939 118.700 -0.208 0.000 2.524 9 N HA 0.230 4.970 4.740 0.000 0.000 0.261 9 N C -0.033 175.052 175.510 -0.709 0.000 0.998 9 N CA -0.472 52.240 53.050 -0.562 0.000 0.915 9 N CB 0.968 39.282 38.487 -0.287 0.000 1.187 9 N HN -0.038 nan 8.380 nan 0.000 0.507 10 R N 1.835 121.510 120.500 -1.375 0.000 2.613 10 R HA 0.369 4.709 4.340 0.000 0.000 0.361 10 R C -0.275 175.695 176.300 -0.549 0.000 1.072 10 R CA -0.319 55.353 56.100 -0.713 0.000 1.089 10 R CB 0.307 30.402 30.300 -0.342 0.000 1.343 10 R HN 0.520 nan 8.270 nan 0.000 0.571 11 A N 0.900 123.355 122.820 -0.609 0.000 2.304 11 A HA 0.654 4.974 4.320 0.000 0.000 0.271 11 A C 0.342 177.837 177.584 -0.148 0.000 1.091 11 A CA -0.253 51.649 52.037 -0.225 0.000 0.812 11 A CB 0.439 19.366 19.000 -0.122 0.000 1.056 11 A HN 0.323 nan 8.150 nan 0.000 0.489 12 A N 0.353 123.127 122.820 -0.077 0.000 2.555 12 A HA 0.253 4.573 4.320 0.000 0.000 0.233 12 A C 1.031 178.576 177.584 -0.066 0.000 1.060 12 A CA 0.055 52.055 52.037 -0.061 0.000 0.759 12 A CB 0.088 19.064 19.000 -0.040 0.000 0.995 12 A HN 0.826 nan 8.150 nan 0.000 0.506 13 Q N 0.730 120.495 119.800 -0.058 0.000 2.172 13 Q HA 0.100 4.441 4.340 0.000 0.000 0.200 13 Q C 1.200 177.175 176.000 -0.041 0.000 0.964 13 Q CA 1.603 57.374 55.803 -0.054 0.000 0.855 13 Q CB -0.051 28.658 28.738 -0.049 0.000 0.918 13 Q HN 1.008 nan 8.270 nan 0.000 0.444 14 G N -0.015 108.765 108.800 -0.034 0.000 3.218 14 G HA2 0.009 3.969 3.960 0.000 0.000 0.143 14 G HA3 0.009 3.969 3.960 0.000 0.000 0.143 14 G C -1.076 173.810 174.900 -0.024 0.000 1.220 14 G CA -0.585 44.498 45.100 -0.027 0.000 1.382 14 G HN 0.199 nan 8.290 nan 0.000 0.682 15 N N 1.777 120.464 118.700 -0.021 0.000 2.399 15 N HA 0.145 4.885 4.740 0.000 0.000 0.259 15 N C 1.898 177.397 175.510 -0.018 0.000 1.160 15 N CA -0.059 52.980 53.050 -0.019 0.000 0.946 15 N CB 0.447 38.924 38.487 -0.016 0.000 1.156 15 N HN 0.482 nan 8.380 nan 0.000 0.489 16 I N 1.382 121.941 120.570 -0.019 0.000 2.700 16 I HA -0.143 4.027 4.170 0.000 0.000 0.261 16 I C 1.708 177.816 176.117 -0.015 0.000 1.219 16 I CA 1.089 62.378 61.300 -0.018 0.000 1.463 16 I CB -0.519 37.471 38.000 -0.018 0.000 1.092 16 I HN 0.429 nan 8.210 nan 0.000 0.452 17 T N -1.370 113.175 114.554 -0.014 0.000 3.129 17 T HA 0.521 4.871 4.350 0.000 0.000 0.251 17 T C 0.747 175.441 174.700 -0.011 0.000 1.117 17 T CA 0.126 62.219 62.100 -0.012 0.000 1.034 17 T CB -0.173 68.689 68.868 -0.011 0.000 0.968 17 T HN 0.431 nan 8.240 nan 0.000 0.526 18 A N 1.944 124.756 122.820 -0.013 0.000 2.320 18 A HA 0.737 5.057 4.320 0.000 0.000 0.334 18 A C -2.760 174.817 177.584 -0.013 0.000 1.147 18 A CA -2.271 49.758 52.037 -0.012 0.000 0.820 18 A CB 0.458 19.450 19.000 -0.013 0.000 1.218 18 A HN 0.177 nan 8.150 nan 0.000 0.482 19 P HA 0.236 nan 4.420 nan 0.000 0.260 19 P C 0.964 178.256 177.300 -0.014 0.000 1.185 19 P CA 2.079 65.172 63.100 -0.012 0.000 0.763 19 P CB 0.437 32.130 31.700 -0.010 0.000 0.776 20 G N 3.180 111.971 108.800 -0.015 0.000 2.189 20 G HA2 -0.290 3.671 3.960 0.000 0.000 0.267 20 G HA3 -0.290 3.671 3.960 0.000 0.000 0.267 20 G C 1.194 176.081 174.900 -0.022 0.000 0.975 20 G CA 0.289 45.378 45.100 -0.018 0.000 0.644 20 G HN 0.717 nan 8.290 nan 0.000 0.537 21 G N -0.048 108.739 108.800 -0.020 0.000 2.511 21 G HA2 0.364 4.324 3.960 0.000 0.000 0.217 21 G HA3 0.364 4.324 3.960 0.000 0.000 0.217 21 G C 1.667 176.551 174.900 -0.026 0.000 1.133 21 G CA 1.804 46.891 45.100 -0.023 0.000 0.792 21 G HN 1.476 nan 8.290 nan 0.000 0.539 22 A N 0.253 123.059 122.820 -0.024 0.000 2.178 22 A HA 0.340 4.660 4.320 0.000 0.000 0.211 22 A C 1.426 178.992 177.584 -0.030 0.000 1.157 22 A CA -0.327 51.695 52.037 -0.025 0.000 0.780 22 A CB -0.031 18.958 19.000 -0.018 0.000 0.828 22 A HN 0.329 nan 8.150 nan 0.000 0.476 23 R N -0.239 120.243 120.500 -0.031 0.000 2.698 23 R HA 0.171 4.511 4.340 0.000 0.000 0.266 23 R C 0.701 176.968 176.300 -0.054 0.000 1.026 23 R CA 0.330 56.408 56.100 -0.037 0.000 1.102 23 R CB 0.314 30.594 30.300 -0.034 0.000 0.978 23 R HN 0.371 nan 8.270 nan 0.000 0.436 24 R N 1.347 121.811 120.500 -0.060 0.000 2.287 24 R HA 0.203 4.543 4.340 0.000 0.000 0.197 24 R C 0.205 176.445 176.300 -0.100 0.000 0.900 24 R CA -0.050 55.993 56.100 -0.094 0.000 1.052 24 R CB 0.376 30.627 30.300 -0.083 0.000 1.117 24 R HN 0.390 nan 8.270 nan 0.000 0.568 25 L N 1.354 122.537 121.223 -0.066 0.000 2.331 25 L HA 0.115 4.455 4.340 0.000 0.000 0.278 25 L C 0.764 177.601 176.870 -0.056 0.000 1.106 25 L CA 0.215 55.021 54.840 -0.057 0.000 0.824 25 L CB 1.689 43.726 42.059 -0.036 0.000 1.142 25 L HN 0.126 nan 8.230 nan 0.000 0.443 26 T N 1.198 115.717 114.554 -0.058 0.000 3.040 26 T HA 0.210 4.560 4.350 0.000 0.000 0.252 26 T C 0.678 175.357 174.700 -0.035 0.000 1.064 26 T CA 0.552 62.622 62.100 -0.051 0.000 1.110 26 T CB 0.711 69.544 68.868 -0.058 0.000 0.921 26 T HN 0.840 nan 8.240 nan 0.000 0.480 27 G N 0.425 109.207 108.800 -0.030 0.000 2.827 27 G HA2 0.457 4.417 3.960 0.000 0.000 0.202 27 G HA3 0.457 4.417 3.960 0.000 0.000 0.202 27 G C -2.011 172.878 174.900 -0.017 0.000 1.185 27 G CA -0.610 44.477 45.100 -0.022 0.000 0.920 27 G HN 0.132 nan 8.290 nan 0.000 0.550 28 D N -0.351 120.041 120.400 -0.013 0.000 2.232 28 D HA 0.450 5.090 4.640 0.000 0.000 0.242 28 D C 1.246 177.542 176.300 -0.007 0.000 1.093 28 D CA -0.203 53.792 54.000 -0.009 0.000 0.845 28 D CB 1.670 42.466 40.800 -0.007 0.000 1.124 28 D HN 0.310 nan 8.370 nan 0.000 0.467 29 Q N 1.388 121.185 119.800 -0.005 0.000 2.245 29 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 29 Q C 1.591 177.593 176.000 0.002 0.000 0.955 29 Q CA 0.807 56.610 55.803 -0.000 0.000 0.870 29 Q CB 0.196 28.935 28.738 0.003 0.000 0.945 29 Q HN 0.598 nan 8.270 nan 0.000 0.461 30 T N 1.440 115.994 114.554 0.001 0.000 2.594 30 T HA -0.334 4.016 4.350 0.000 0.000 0.266 30 T C 1.898 176.599 174.700 0.001 0.000 1.070 30 T CA 1.909 64.010 62.100 0.001 0.000 1.166 30 T CB -0.461 68.407 68.868 -0.001 0.000 0.862 30 T HN 0.478 nan 8.240 nan 0.000 0.436 31 A N 1.399 124.219 122.820 -0.000 0.000 1.855 31 A HA 0.216 4.536 4.320 0.000 0.000 0.215 31 A C 2.732 180.317 177.584 0.002 0.000 1.191 31 A CA 2.043 54.080 52.037 -0.000 0.000 0.613 31 A CB -1.320 17.679 19.000 -0.001 0.000 0.829 31 A HN 0.566 nan 8.150 nan 0.000 0.442 32 A N -0.404 122.419 122.820 0.005 0.000 1.917 32 A HA -0.133 4.187 4.320 0.000 0.000 0.219 32 A C 2.225 179.818 177.584 0.015 0.000 1.182 32 A CA 1.689 53.732 52.037 0.011 0.000 0.633 32 A CB -0.615 18.392 19.000 0.011 0.000 0.819 32 A HN 0.478 nan 8.150 nan 0.000 0.448 33 L N -1.525 119.705 121.223 0.012 0.000 2.072 33 L HA -0.117 4.223 4.340 0.000 0.000 0.205 33 L C 2.828 179.700 176.870 0.003 0.000 1.079 33 L CA 1.517 56.365 54.840 0.013 0.000 0.752 33 L CB -0.486 41.579 42.059 0.011 0.000 0.906 33 L HN 0.469 nan 8.230 nan 0.000 0.436 34 R N 0.290 120.789 120.500 -0.000 0.000 2.127 34 R HA -0.168 4.172 4.340 0.000 0.000 0.238 34 R C 1.721 178.014 176.300 -0.011 0.000 1.134 34 R CA 1.451 57.547 56.100 -0.007 0.000 0.975 34 R CB -0.122 30.174 30.300 -0.006 0.000 0.865 34 R HN 0.533 nan 8.270 nan 0.000 0.447 35 N N -0.527 118.170 118.700 -0.006 0.000 2.446 35 N HA -0.073 4.667 4.740 0.000 0.000 0.179 35 N C 1.048 176.552 175.510 -0.010 0.000 1.054 35 N CA 0.985 54.031 53.050 -0.007 0.000 0.905 35 N CB 0.254 38.742 38.487 0.002 0.000 0.973 35 N HN 0.234 nan 8.380 nan 0.000 0.448 36 S N 0.043 115.739 115.700 -0.006 0.000 2.556 36 S HA 0.185 4.655 4.470 0.000 0.000 0.216 36 S C 0.560 175.127 174.600 -0.056 0.000 0.970 36 S CA -0.336 57.853 58.200 -0.018 0.000 0.912 36 S CB -0.072 63.145 63.200 0.027 0.000 0.790 36 S HN 0.105 nan 8.310 nan 0.000 0.504 37 L N 2.718 123.912 121.223 -0.048 0.000 2.295 37 L HA 0.480 4.821 4.340 0.000 0.000 0.288 37 L C 0.084 176.902 176.870 -0.087 0.000 1.079 37 L CA -0.262 54.540 54.840 -0.064 0.000 0.830 37 L CB 0.928 42.960 42.059 -0.046 0.000 1.200 37 L HN 0.197 nan 8.230 nan 0.000 0.438 38 S N 1.391 117.016 115.700 -0.124 0.000 2.594 38 S HA 0.333 4.803 4.470 0.000 0.000 0.296 38 S C -0.050 174.402 174.600 -0.247 0.000 1.124 38 S CA -0.846 57.266 58.200 -0.147 0.000 1.011 38 S CB 1.204 64.326 63.200 -0.129 0.000 1.016 38 S HN 0.672 nan 8.310 nan 0.000 0.485 39 D N 2.847 123.092 120.400 -0.258 0.000 2.427 39 D HA 0.128 4.768 4.640 0.000 0.000 0.224 39 D C 0.282 176.378 176.300 -0.340 0.000 1.157 39 D CA -0.346 53.391 54.000 -0.438 0.000 0.828 39 D CB -0.198 40.442 40.800 -0.266 0.000 0.974 39 D HN 0.616 nan 8.370 nan 0.000 0.498 40 K N 0.417 120.705 120.400 -0.187 0.000 2.126 40 K HA 0.421 4.741 4.320 0.000 0.000 0.257 40 K C -2.435 174.236 176.600 0.119 0.000 1.007 40 K CA -1.704 54.566 56.287 -0.029 0.000 0.928 40 K CB 0.355 32.839 32.500 -0.026 0.000 1.013 40 K HN -0.148 nan 8.250 nan 0.000 0.473 41 P HA -0.003 nan 4.420 nan 0.000 0.271 41 P C -0.876 176.481 177.300 0.095 0.000 1.218 41 P CA -0.241 62.969 63.100 0.182 0.000 0.780 41 P CB 1.110 32.853 31.700 0.071 0.000 0.901 42 A N 2.873 125.722 122.820 0.048 0.000 2.302 42 A HA 0.240 4.560 4.320 0.000 0.000 0.285 42 A C 1.354 178.919 177.584 -0.031 0.000 1.105 42 A CA -0.477 51.561 52.037 0.001 0.000 0.816 42 A CB 0.338 19.323 19.000 -0.025 0.000 1.067 42 A HN 0.652 nan 8.150 nan 0.000 0.489 43 K N 0.801 121.181 120.400 -0.034 0.000 2.242 43 K HA 0.047 4.367 4.320 0.000 0.000 0.200 43 K C -0.001 176.542 176.600 -0.096 0.000 1.050 43 K CA 0.679 56.947 56.287 -0.031 0.000 0.981 43 K CB 0.035 32.538 32.500 0.006 0.000 0.795 43 K HN 0.788 nan 8.250 nan 0.000 0.477 44 N N 0.160 118.754 118.700 -0.178 0.000 2.380 44 N HA 0.389 5.129 4.740 0.000 0.000 0.290 44 N C -1.164 174.163 175.510 -0.306 0.000 1.236 44 N CA -0.569 52.209 53.050 -0.453 0.000 0.780 44 N CB 2.158 40.083 38.487 -0.935 0.000 1.438 44 N HN -0.026 nan 8.380 nan 0.000 0.491 45 I N 1.430 121.786 120.570 -0.356 0.000 2.644 45 I HA 0.407 4.577 4.170 0.000 0.000 0.291 45 I C -1.084 174.886 176.117 -0.245 0.000 1.180 45 I CA -0.499 60.706 61.300 -0.159 0.000 1.040 45 I CB 2.332 40.362 38.000 0.050 0.000 1.255 45 I HN 0.304 nan 8.210 nan 0.000 0.422 46 I N 6.744 127.217 120.570 -0.162 0.000 2.410 46 I HA 0.331 4.501 4.170 0.000 0.000 0.286 46 I C -0.990 175.032 176.117 -0.158 0.000 1.009 46 I CA -0.666 60.525 61.300 -0.182 0.000 1.111 46 I CB 2.133 40.091 38.000 -0.070 0.000 1.262 46 I HN 0.284 nan 8.210 nan 0.000 0.443 47 L N 8.063 129.150 121.223 -0.227 0.000 2.294 47 L HA 0.501 4.842 4.340 0.000 0.000 0.283 47 L C -1.161 175.592 176.870 -0.195 0.000 1.015 47 L CA -0.265 54.468 54.840 -0.179 0.000 0.831 47 L CB 0.719 42.707 42.059 -0.118 0.000 1.217 47 L HN 0.376 nan 8.230 nan 0.000 0.420 48 L N 6.298 127.412 121.223 -0.183 0.000 2.275 48 L HA 0.475 4.815 4.340 0.000 0.000 0.288 48 L C -0.303 176.434 176.870 -0.223 0.000 1.046 48 L CA -0.315 54.420 54.840 -0.175 0.000 0.805 48 L CB 1.457 43.426 42.059 -0.150 0.000 1.193 48 L HN 0.505 nan 8.230 nan 0.000 0.426 49 I N 2.612 123.058 120.570 -0.207 0.000 2.418 49 I HA 0.345 4.515 4.170 0.000 0.000 0.287 49 I C 0.629 176.646 176.117 -0.166 0.000 1.008 49 I CA -0.345 60.814 61.300 -0.234 0.000 1.104 49 I CB 1.791 39.652 38.000 -0.232 0.000 1.264 49 I HN 0.581 nan 8.210 nan 0.000 0.438 50 G N 4.999 113.691 108.800 -0.181 0.000 2.404 50 G HA2 0.128 4.088 3.960 0.000 0.000 0.316 50 G HA3 0.128 4.088 3.960 0.000 0.000 0.316 50 G C -0.136 174.669 174.900 -0.158 0.000 1.074 50 G CA -0.346 44.655 45.100 -0.164 0.000 0.989 50 G HN 0.611 nan 8.290 nan 0.000 0.430 51 D N 2.216 122.543 120.400 -0.122 0.000 2.389 51 D HA 0.253 4.893 4.640 0.000 0.000 0.263 51 D C 1.423 177.616 176.300 -0.178 0.000 1.255 51 D CA 1.567 55.490 54.000 -0.129 0.000 0.914 51 D CB 0.604 41.385 40.800 -0.031 0.000 1.116 51 D HN 0.787 nan 8.370 nan 0.000 0.502 52 G N 4.236 112.783 108.800 -0.422 0.000 2.143 52 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 52 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 52 G C 0.572 175.396 174.900 -0.126 0.000 0.991 52 G CA 0.307 45.213 45.100 -0.323 0.000 0.689 52 G HN 0.577 nan 8.290 nan 0.000 0.522 53 M N 1.987 121.489 119.600 -0.162 0.000 3.176 53 M HA 0.480 4.960 4.480 0.000 0.000 0.284 53 M C 1.024 177.280 176.300 -0.074 0.000 1.392 53 M CA 0.353 55.590 55.300 -0.105 0.000 1.520 53 M CB -0.536 31.984 32.600 -0.133 0.000 1.100 53 M HN 0.265 nan 8.290 nan 0.000 0.555 54 G N 1.663 110.448 108.800 -0.024 0.000 2.563 54 G HA2 0.102 4.062 3.960 0.000 0.000 0.283 54 G HA3 0.102 4.062 3.960 0.000 0.000 0.283 54 G C -0.034 174.878 174.900 0.020 0.000 1.309 54 G CA -0.398 44.711 45.100 0.015 0.000 1.022 54 G HN 0.688 nan 8.290 nan 0.000 0.501 55 D N -0.899 119.524 120.400 0.040 0.000 2.158 55 D HA -0.149 4.491 4.640 0.000 0.000 0.197 55 D C 2.521 178.847 176.300 0.044 0.000 0.995 55 D CA 1.715 55.740 54.000 0.042 0.000 0.846 55 D CB 0.133 40.963 40.800 0.049 0.000 0.941 55 D HN 0.267 nan 8.370 nan 0.000 0.456 56 S N -0.181 115.543 115.700 0.041 0.000 2.368 56 S HA -0.191 4.279 4.470 0.000 0.000 0.225 56 S C 1.738 176.354 174.600 0.027 0.000 1.030 56 S CA 1.120 59.338 58.200 0.031 0.000 0.999 56 S CB -0.086 63.127 63.200 0.022 0.000 0.844 56 S HN 0.081 nan 8.310 nan 0.000 0.459 57 E N 1.008 121.221 120.200 0.022 0.000 2.150 57 E HA 0.064 4.414 4.350 0.000 0.000 0.193 57 E C 1.884 178.508 176.600 0.039 0.000 0.985 57 E CA 0.970 57.377 56.400 0.012 0.000 0.814 57 E CB -0.249 29.442 29.700 -0.014 0.000 0.752 57 E HN 0.593 nan 8.360 nan 0.000 0.466 58 I N 0.344 120.945 120.570 0.051 0.000 2.252 58 I HA -0.243 3.928 4.170 0.000 0.000 0.245 58 I C 1.956 178.186 176.117 0.188 0.000 1.102 58 I CA 1.251 62.621 61.300 0.117 0.000 1.385 58 I CB -0.387 37.667 38.000 0.091 0.000 1.064 58 I HN 0.110 nan 8.210 nan 0.000 0.414 59 T N 0.883 115.505 114.554 0.113 0.000 2.746 59 T HA -0.146 4.204 4.350 0.000 0.000 0.267 59 T C 2.061 176.819 174.700 0.096 0.000 1.039 59 T CA 1.484 63.638 62.100 0.091 0.000 1.142 59 T CB -0.320 68.583 68.868 0.058 0.000 0.866 59 T HN 0.462 nan 8.240 nan 0.000 0.444 60 A N 1.335 124.212 122.820 0.095 0.000 1.930 60 A HA 0.226 4.546 4.320 0.000 0.000 0.217 60 A C 2.614 180.304 177.584 0.177 0.000 1.175 60 A CA 1.703 53.804 52.037 0.108 0.000 0.627 60 A CB -0.991 18.049 19.000 0.066 0.000 0.815 60 A HN 0.503 nan 8.150 nan 0.000 0.443 61 A N -0.496 122.448 122.820 0.206 0.000 1.929 61 A HA -0.098 4.222 4.320 0.000 0.000 0.216 61 A C 2.252 180.055 177.584 0.365 0.000 1.176 61 A CA 1.509 53.735 52.037 0.314 0.000 0.628 61 A CB -0.445 18.728 19.000 0.289 0.000 0.816 61 A HN 0.531 nan 8.150 nan 0.000 0.444 62 R N -0.248 120.368 120.500 0.193 0.000 2.066 62 R HA -0.138 4.202 4.340 0.000 0.000 0.232 62 R C 1.716 177.953 176.300 -0.104 0.000 1.131 62 R CA 1.623 57.549 56.100 -0.291 0.000 0.955 62 R CB -0.326 29.800 30.300 -0.290 0.000 0.851 62 R HN 0.476 nan 8.270 nan 0.000 0.432 63 N N -0.039 118.674 118.700 0.021 0.000 2.149 63 N HA -0.217 4.523 4.740 0.000 0.000 0.188 63 N C 1.425 176.969 175.510 0.057 0.000 1.019 63 N CA 1.315 54.384 53.050 0.031 0.000 0.857 63 N CB -0.477 38.048 38.487 0.064 0.000 0.997 63 N HN 0.329 nan 8.380 nan 0.000 0.426 64 Y N 0.839 121.171 120.300 0.054 0.000 2.153 64 Y HA 0.050 4.600 4.550 0.000 0.000 0.289 64 Y C 2.261 178.225 175.900 0.107 0.000 1.119 64 Y CA 1.811 59.969 58.100 0.097 0.000 1.116 64 Y CB -0.430 38.132 38.460 0.170 0.000 1.004 64 Y HN 0.046 nan 8.280 nan 0.000 0.501 65 A N -0.493 122.511 122.820 0.306 0.000 1.930 65 A HA -0.021 4.299 4.320 0.000 0.000 0.215 65 A C 1.833 179.432 177.584 0.025 0.000 1.176 65 A CA 1.618 53.807 52.037 0.254 0.000 0.632 65 A CB -0.225 19.061 19.000 0.478 0.000 0.819 65 A HN 0.489 nan 8.150 nan 0.000 0.445 66 E N -1.365 118.775 120.200 -0.100 0.000 2.465 66 E HA 0.318 4.668 4.350 0.000 0.000 0.209 66 E C 0.728 177.255 176.600 -0.122 0.000 0.951 66 E CA 0.725 57.029 56.400 -0.160 0.000 0.997 66 E CB 0.517 30.008 29.700 -0.347 0.000 1.025 66 E HN 0.709 nan 8.360 nan 0.000 0.500 67 G N 1.012 109.746 108.800 -0.110 0.000 2.719 67 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 67 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 67 G C 0.874 175.734 174.900 -0.066 0.000 1.201 67 G CA 0.011 45.063 45.100 -0.080 0.000 0.768 67 G HN 0.207 nan 8.290 nan 0.000 0.629 68 A N 0.631 123.426 122.820 -0.041 0.000 1.909 68 A HA 0.069 4.389 4.320 0.000 0.000 0.221 68 A C 2.728 180.296 177.584 -0.026 0.000 1.223 68 A CA 3.063 55.084 52.037 -0.026 0.000 0.658 68 A CB -0.765 18.226 19.000 -0.016 0.000 0.831 68 A HN 2.496 nan 8.150 nan 0.000 0.462 69 G N -1.418 107.366 108.800 -0.027 0.000 3.141 69 G HA2 0.423 4.384 3.960 0.000 0.000 0.218 69 G HA3 0.423 4.384 3.960 0.000 0.000 0.218 69 G C 0.700 175.592 174.900 -0.012 0.000 1.170 69 G CA 0.738 45.825 45.100 -0.021 0.000 0.769 69 G HN 0.803 nan 8.290 nan 0.000 0.546 70 G N -0.119 108.669 108.800 -0.020 0.000 2.508 70 G HA2 0.560 4.520 3.960 0.000 0.000 0.278 70 G HA3 0.560 4.520 3.960 0.000 0.000 0.278 70 G C -0.751 174.205 174.900 0.094 0.000 1.389 70 G CA -0.708 44.400 45.100 0.014 0.000 1.050 70 G HN 0.658 nan 8.290 nan 0.000 0.522 71 F N -2.438 117.397 119.950 -0.191 0.000 2.688 71 F HA 0.593 5.120 4.527 0.000 0.000 0.308 71 F C -1.882 173.811 175.800 -0.179 0.000 1.117 71 F CA -1.652 56.239 58.000 -0.182 0.000 0.976 71 F CB 1.118 40.075 39.000 -0.071 0.000 1.291 71 F HN 0.315 nan 8.300 nan 0.000 0.439 72 F N 4.062 123.722 119.950 -0.484 0.000 2.506 72 F HA 0.305 4.832 4.527 0.000 0.000 0.371 72 F C 1.622 176.830 175.800 -0.987 0.000 1.078 72 F CA -0.244 57.433 58.000 -0.539 0.000 1.195 72 F CB 1.267 40.103 39.000 -0.272 0.000 1.099 72 F HN 0.706 nan 8.300 nan 0.000 0.548 73 K N 2.088 122.141 120.400 -0.580 0.000 2.283 73 K HA -0.058 4.262 4.320 0.000 0.000 0.202 73 K C 1.648 178.098 176.600 -0.251 0.000 1.048 73 K CA 1.144 57.114 56.287 -0.528 0.000 0.948 73 K CB -0.074 32.297 32.500 -0.215 0.000 0.742 73 K HN 0.898 nan 8.250 nan 0.000 0.458 74 G N 0.805 109.502 108.800 -0.173 0.000 2.765 74 G HA2 -0.026 3.935 3.960 0.000 0.000 0.218 74 G HA3 -0.026 3.935 3.960 0.000 0.000 0.218 74 G C 1.394 176.226 174.900 -0.113 0.000 1.271 74 G CA -0.105 44.917 45.100 -0.129 0.000 0.865 74 G HN 0.129 nan 8.290 nan 0.000 0.604 75 I N 1.490 121.979 120.570 -0.135 0.000 2.248 75 I HA -0.149 4.021 4.170 0.000 0.000 0.248 75 I C 1.447 177.567 176.117 0.005 0.000 1.107 75 I CA 1.267 62.502 61.300 -0.107 0.000 1.373 75 I CB -0.018 37.843 38.000 -0.230 0.000 1.055 75 I HN 0.085 nan 8.210 nan 0.000 0.418 76 D N 0.402 120.833 120.400 0.051 0.000 2.349 76 D HA 0.143 4.783 4.640 0.000 0.000 0.214 76 D C 1.669 178.090 176.300 0.202 0.000 1.063 76 D CA 0.412 54.497 54.000 0.142 0.000 0.847 76 D CB 0.459 41.407 40.800 0.246 0.000 0.933 76 D HN 0.266 nan 8.370 nan 0.000 0.513 77 A N 0.151 123.038 122.820 0.113 0.000 2.307 77 A HA 0.175 4.495 4.320 0.000 0.000 0.218 77 A C 0.681 178.305 177.584 0.066 0.000 1.228 77 A CA -0.138 51.990 52.037 0.152 0.000 0.857 77 A CB -0.214 18.842 19.000 0.095 0.000 0.897 77 A HN 0.086 nan 8.150 nan 0.000 0.495 78 L N 1.273 122.532 121.223 0.061 0.000 2.283 78 L HA 0.248 4.588 4.340 0.000 0.000 0.287 78 L C -0.988 175.940 176.870 0.095 0.000 1.073 78 L CA -1.334 53.554 54.840 0.080 0.000 0.822 78 L CB 0.952 43.050 42.059 0.064 0.000 1.186 78 L HN 0.134 nan 8.230 nan 0.000 0.436 79 P HA -0.109 nan 4.420 nan 0.000 0.218 79 P C 0.190 177.532 177.300 0.071 0.000 1.149 79 P CA 0.919 64.078 63.100 0.097 0.000 0.817 79 P CB 0.460 32.232 31.700 0.120 0.000 0.785 80 L N 1.416 122.682 121.223 0.072 0.000 2.257 80 L HA 0.313 4.653 4.340 0.000 0.000 0.290 80 L C 0.675 177.562 176.870 0.029 0.000 1.044 80 L CA 0.183 55.048 54.840 0.042 0.000 0.810 80 L CB 0.687 42.765 42.059 0.031 0.000 1.193 80 L HN 0.041 nan 8.230 nan 0.000 0.425 81 T N -0.117 114.451 114.554 0.023 0.000 2.907 81 T HA 0.940 5.290 4.350 0.000 0.000 0.292 81 T C -0.034 174.674 174.700 0.013 0.000 1.043 81 T CA -0.677 61.429 62.100 0.011 0.000 1.003 81 T CB 2.833 71.712 68.868 0.018 0.000 1.084 81 T HN 0.726 nan 8.240 nan 0.000 0.483 82 G N 0.310 109.111 108.800 0.002 0.000 2.682 82 G HA2 0.599 4.559 3.960 0.000 0.000 0.303 82 G HA3 0.599 4.559 3.960 0.000 0.000 0.303 82 G C -2.158 172.755 174.900 0.022 0.000 1.341 82 G CA -0.931 44.183 45.100 0.023 0.000 0.784 82 G HN 0.734 nan 8.290 nan 0.000 0.497 83 Q N -0.565 119.278 119.800 0.071 0.000 2.356 83 Q HA 0.627 4.967 4.340 0.000 0.000 0.270 83 Q C -1.391 174.750 176.000 0.236 0.000 1.058 83 Q CA -0.792 55.082 55.803 0.118 0.000 0.802 83 Q CB 2.570 31.379 28.738 0.119 0.000 1.303 83 Q HN 0.712 nan 8.270 nan 0.000 0.444 84 Y N -1.350 119.020 120.300 0.117 0.000 2.512 84 Y HA 0.786 5.336 4.550 0.000 0.000 0.348 84 Y C -0.636 175.373 175.900 0.182 0.000 0.990 84 Y CA -1.926 56.257 58.100 0.137 0.000 1.033 84 Y CB 0.414 38.951 38.460 0.129 0.000 1.259 84 Y HN 0.585 nan 8.280 nan 0.000 0.461 85 T N 0.309 114.954 114.554 0.152 0.000 2.913 85 T HA 0.457 4.807 4.350 0.000 0.000 0.287 85 T C -0.421 174.151 174.700 -0.213 0.000 1.008 85 T CA 0.035 62.138 62.100 0.005 0.000 1.067 85 T CB 0.543 69.497 68.868 0.143 0.000 0.996 85 T HN 0.998 nan 8.240 nan 0.000 0.513 86 H N -1.208 117.812 119.070 -0.084 0.000 2.904 86 H HA 0.294 4.850 4.556 0.000 0.000 0.242 86 H C -0.462 174.792 175.328 -0.124 0.000 1.193 86 H CA -1.202 54.722 56.048 -0.206 0.000 0.946 86 H CB -1.377 28.319 29.762 -0.110 0.000 2.135 86 H HN 0.717 nan 8.280 nan 0.000 0.652 87 Y N 0.605 120.838 120.300 -0.111 0.000 2.578 87 Y HA 0.559 5.109 4.550 0.000 0.000 0.339 87 Y C 0.492 176.376 175.900 -0.027 0.000 1.231 87 Y CA -0.720 57.356 58.100 -0.039 0.000 1.461 87 Y CB 0.391 38.833 38.460 -0.030 0.000 1.323 87 Y HN 0.335 nan 8.280 nan 0.000 0.590 88 A N 4.133 127.000 122.820 0.079 0.000 2.450 88 A HA 0.810 5.130 4.320 0.000 0.000 0.281 88 A C -0.745 176.873 177.584 0.057 0.000 1.372 88 A CA -1.050 50.990 52.037 0.006 0.000 0.886 88 A CB 0.450 19.456 19.000 0.010 0.000 1.462 88 A HN 0.831 nan 8.150 nan 0.000 0.514 89 L N 0.124 121.362 121.223 0.025 0.000 2.354 89 L HA 0.389 4.729 4.340 0.000 0.000 0.264 89 L C -0.023 176.861 176.870 0.022 0.000 1.008 89 L CA -0.813 54.040 54.840 0.021 0.000 0.819 89 L CB 1.723 43.793 42.059 0.019 0.000 1.339 89 L HN 0.799 nan 8.230 nan 0.000 0.420 90 N N 1.601 120.290 118.700 -0.019 0.000 2.472 90 N HA 0.057 4.797 4.740 0.000 0.000 0.277 90 N C 0.477 175.965 175.510 -0.037 0.000 1.081 90 N CA -0.087 52.949 53.050 -0.024 0.000 0.973 90 N CB 1.666 40.123 38.487 -0.050 0.000 1.105 90 N HN 0.652 nan 8.380 nan 0.000 0.470 91 K N 3.332 123.690 120.400 -0.069 0.000 2.032 91 K HA -0.193 4.127 4.320 0.000 0.000 0.209 91 K C 1.122 177.629 176.600 -0.156 0.000 1.048 91 K CA 1.680 57.850 56.287 -0.194 0.000 0.927 91 K CB 0.218 32.446 32.500 -0.453 0.000 0.712 91 K HN 0.444 nan 8.250 nan 0.000 0.441 92 K N -0.194 120.137 120.400 -0.115 0.000 1.967 92 K HA -0.103 4.217 4.320 0.000 0.000 0.212 92 K C 2.256 178.824 176.600 -0.052 0.000 1.044 92 K CA 2.164 58.404 56.287 -0.078 0.000 0.942 92 K CB -0.940 31.523 32.500 -0.062 0.000 0.726 92 K HN 0.369 nan 8.250 nan 0.000 0.440 93 T N -2.152 112.375 114.554 -0.046 0.000 2.995 93 T HA 0.030 4.380 4.350 0.000 0.000 0.269 93 T C 1.595 176.276 174.700 -0.031 0.000 1.091 93 T CA 0.955 63.035 62.100 -0.033 0.000 1.128 93 T CB -0.558 68.291 68.868 -0.032 0.000 0.891 93 T HN 0.429 nan 8.240 nan 0.000 0.492 94 G N 1.367 110.142 108.800 -0.043 0.000 2.168 94 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 94 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 94 G C -0.039 174.842 174.900 -0.031 0.000 0.997 94 G CA 0.499 45.577 45.100 -0.037 0.000 0.708 94 G HN 0.709 nan 8.290 nan 0.000 0.520 95 K N 0.447 120.818 120.400 -0.049 0.000 2.098 95 K HA 0.462 4.782 4.320 0.000 0.000 0.261 95 K C -2.436 174.083 176.600 -0.135 0.000 0.987 95 K CA -2.123 54.117 56.287 -0.078 0.000 0.916 95 K CB 1.132 33.586 32.500 -0.076 0.000 1.039 95 K HN -0.050 nan 8.250 nan 0.000 0.455 96 P HA -0.087 nan 4.420 nan 0.000 0.265 96 P C -1.074 175.877 177.300 -0.581 0.000 1.193 96 P CA 0.298 63.174 63.100 -0.374 0.000 0.765 96 P CB 0.412 31.719 31.700 -0.655 0.000 0.823 97 D N 2.163 122.361 120.400 -0.336 0.000 2.453 97 D HA 0.127 4.767 4.640 0.000 0.000 0.238 97 D C 0.250 176.448 176.300 -0.169 0.000 1.088 97 D CA -0.531 53.321 54.000 -0.247 0.000 0.854 97 D CB 0.412 41.172 40.800 -0.067 0.000 1.076 97 D HN 0.244 nan 8.370 nan 0.000 0.533 98 Y N 1.663 122.002 120.300 0.065 0.000 2.403 98 Y HA -0.014 4.536 4.550 0.000 0.000 0.291 98 Y C 1.027 176.984 175.900 0.096 0.000 1.143 98 Y CA 0.413 58.555 58.100 0.070 0.000 1.257 98 Y CB 0.087 38.557 38.460 0.016 0.000 0.984 98 Y HN 0.156 nan 8.280 nan 0.000 0.550 99 V N 0.466 120.504 119.914 0.206 0.000 2.350 99 V HA 0.217 4.337 4.120 0.000 0.000 0.285 99 V C 0.238 176.414 176.094 0.137 0.000 1.014 99 V CA -0.981 61.427 62.300 0.180 0.000 0.831 99 V CB 1.257 33.161 31.823 0.134 0.000 1.000 99 V HN 0.060 nan 8.190 nan 0.000 0.433 100 T N 3.395 118.062 114.554 0.189 0.000 2.882 100 T HA 0.308 4.658 4.350 0.000 0.000 0.287 100 T C -0.224 174.546 174.700 0.115 0.000 1.014 100 T CA -0.491 61.691 62.100 0.138 0.000 1.049 100 T CB 0.969 69.946 68.868 0.181 0.000 1.001 100 T HN 0.925 nan 8.240 nan 0.000 0.525 101 D N 1.250 121.693 120.400 0.072 0.000 2.437 101 D HA 0.295 4.935 4.640 0.000 0.000 0.259 101 D C 0.980 177.382 176.300 0.171 0.000 1.118 101 D CA -0.605 53.448 54.000 0.088 0.000 1.017 101 D CB 0.886 41.684 40.800 -0.004 0.000 1.120 101 D HN 0.428 nan 8.370 nan 0.000 0.541 102 S N -0.246 115.615 115.700 0.269 0.000 2.419 102 S HA -0.051 4.419 4.470 0.000 0.000 0.233 102 S C 1.822 176.467 174.600 0.076 0.000 1.016 102 S CA 1.031 59.396 58.200 0.275 0.000 0.974 102 S CB -0.358 63.066 63.200 0.373 0.000 0.786 102 S HN 0.654 nan 8.310 nan 0.000 0.492 103 A N 1.807 124.622 122.820 -0.008 0.000 1.854 103 A HA 0.269 4.589 4.320 0.000 0.000 0.214 103 A C 2.392 179.852 177.584 -0.207 0.000 1.192 103 A CA 1.408 53.370 52.037 -0.126 0.000 0.611 103 A CB -1.181 17.731 19.000 -0.146 0.000 0.832 103 A HN 0.506 nan 8.150 nan 0.000 0.442 104 A N 0.333 123.043 122.820 -0.183 0.000 1.972 104 A HA -0.073 4.247 4.320 0.000 0.000 0.219 104 A C 2.469 179.925 177.584 -0.214 0.000 1.169 104 A CA 2.313 54.219 52.037 -0.217 0.000 0.635 104 A CB -0.842 18.061 19.000 -0.162 0.000 0.810 104 A HN 0.856 nan 8.150 nan 0.000 0.446 105 S N 0.161 115.774 115.700 -0.145 0.000 2.357 105 S HA 0.114 4.584 4.470 0.000 0.000 0.221 105 S C 2.159 176.442 174.600 -0.528 0.000 1.031 105 S CA 1.062 59.178 58.200 -0.140 0.000 0.982 105 S CB -0.765 62.495 63.200 0.099 0.000 0.853 105 S HN 0.845 nan 8.310 nan 0.000 0.458 106 A N 1.843 124.224 122.820 -0.731 0.000 1.940 106 A HA -0.051 4.269 4.320 0.000 0.000 0.219 106 A C 2.374 179.246 177.584 -1.186 0.000 1.176 106 A CA 2.089 53.242 52.037 -1.472 0.000 0.631 106 A CB -1.668 16.937 19.000 -0.658 0.000 0.814 106 A HN 0.542 nan 8.150 nan 0.000 0.446 107 T N 0.108 114.270 114.554 -0.653 0.000 2.833 107 T HA 0.005 4.355 4.350 0.000 0.000 0.269 107 T C 2.181 176.603 174.700 -0.463 0.000 1.054 107 T CA 1.385 63.193 62.100 -0.485 0.000 1.135 107 T CB -0.375 68.279 68.868 -0.357 0.000 0.869 107 T HN 0.609 nan 8.240 nan 0.000 0.466 108 A N 1.387 123.950 122.820 -0.428 0.000 1.877 108 A HA -0.101 4.219 4.320 0.000 0.000 0.216 108 A C 2.130 179.633 177.584 -0.134 0.000 1.186 108 A CA 1.823 53.701 52.037 -0.266 0.000 0.620 108 A CB -0.992 17.897 19.000 -0.185 0.000 0.822 108 A HN 0.862 nan 8.150 nan 0.000 0.443 109 W N 0.756 122.052 121.300 -0.007 0.000 2.658 109 W HA 0.088 4.748 4.660 0.000 0.000 0.263 109 W C 1.778 178.380 176.519 0.139 0.000 1.274 109 W CA 1.104 58.506 57.345 0.096 0.000 1.343 109 W CB -0.934 28.611 29.460 0.142 0.000 1.106 109 W HN 0.299 nan 8.180 nan 0.000 0.615 110 S N -1.260 114.329 115.700 -0.184 0.000 2.478 110 S HA 0.057 4.527 4.470 0.000 0.000 0.222 110 S C 1.413 175.929 174.600 -0.140 0.000 1.008 110 S CA 1.182 59.368 58.200 -0.023 0.000 0.928 110 S CB -0.433 62.661 63.200 -0.176 0.000 0.781 110 S HN 0.231 nan 8.310 nan 0.000 0.518 111 T N 0.029 114.304 114.554 -0.465 0.000 3.019 111 T HA 0.483 4.833 4.350 0.000 0.000 0.247 111 T C 1.282 175.095 174.700 -1.479 0.000 0.992 111 T CA 0.533 62.140 62.100 -0.821 0.000 1.036 111 T CB 0.222 68.819 68.868 -0.452 0.000 1.063 111 T HN 0.723 nan 8.240 nan 0.000 0.476 112 G N 1.396 109.650 108.800 -0.910 0.000 2.141 112 G HA2 -0.165 3.795 3.960 0.000 0.000 0.242 112 G HA3 -0.165 3.795 3.960 0.000 0.000 0.242 112 G C 0.018 174.779 174.900 -0.232 0.000 0.982 112 G CA 0.235 45.006 45.100 -0.548 0.000 0.662 112 G HN 0.686 nan 8.290 nan 0.000 0.527 113 V N 0.383 120.095 119.914 -0.337 0.000 2.709 113 V HA 0.695 4.815 4.120 0.000 0.000 0.308 113 V C 0.077 176.029 176.094 -0.237 0.000 1.062 113 V CA -1.233 60.898 62.300 -0.281 0.000 0.901 113 V CB 1.695 33.228 31.823 -0.483 0.000 1.003 113 V HN 0.205 nan 8.190 nan 0.000 0.425 114 K N 2.591 122.886 120.400 -0.175 0.000 2.180 114 K HA 0.547 4.867 4.320 0.000 0.000 0.251 114 K C -0.088 176.426 176.600 -0.143 0.000 1.014 114 K CA -0.029 56.157 56.287 -0.168 0.000 0.913 114 K CB 1.429 33.847 32.500 -0.136 0.000 1.008 114 K HN 0.877 nan 8.250 nan 0.000 0.490 115 T N -0.555 113.922 114.554 -0.128 0.000 2.661 115 T HA 0.370 4.720 4.350 0.000 0.000 0.305 115 T C -1.555 173.116 174.700 -0.049 0.000 1.441 115 T CA -0.780 61.267 62.100 -0.089 0.000 0.999 115 T CB 0.193 68.941 68.868 -0.200 0.000 1.650 115 T HN 0.423 nan 8.240 nan 0.000 0.489 116 Y N 0.997 121.246 120.300 -0.085 0.000 2.326 116 Y HA 0.701 5.251 4.550 0.000 0.000 0.324 116 Y C 0.425 176.290 175.900 -0.059 0.000 1.291 116 Y CA -1.325 56.734 58.100 -0.068 0.000 1.348 116 Y CB 0.015 38.437 38.460 -0.064 0.000 1.294 116 Y HN 0.385 nan 8.280 nan 0.000 0.525 117 N N 0.988 119.702 118.700 0.022 0.000 2.468 117 N HA 0.324 5.064 4.740 0.000 0.000 0.265 117 N C 0.956 176.419 175.510 -0.079 0.000 1.199 117 N CA 1.159 54.178 53.050 -0.050 0.000 0.928 117 N CB 0.870 39.362 38.487 0.008 0.000 1.059 117 N HN 1.091 nan 8.380 nan 0.000 0.467 118 G N 0.134 108.828 108.800 -0.177 0.000 2.253 118 G HA2 -0.171 3.789 3.960 0.000 0.000 0.209 118 G HA3 -0.171 3.789 3.960 0.000 0.000 0.209 118 G C 0.117 174.856 174.900 -0.269 0.000 0.997 118 G CA 0.015 45.029 45.100 -0.142 0.000 0.640 118 G HN 0.867 nan 8.290 nan 0.000 0.496 119 A N 0.567 123.020 122.820 -0.612 0.000 2.331 119 A HA 0.779 5.100 4.320 0.000 0.000 0.283 119 A C -0.021 177.345 177.584 -0.364 0.000 1.142 119 A CA -0.009 51.650 52.037 -0.629 0.000 0.812 119 A CB 0.534 18.812 19.000 -1.203 0.000 1.074 119 A HN 0.797 nan 8.150 nan 0.000 0.497 120 L N 2.471 123.551 121.223 -0.238 0.000 2.316 120 L HA 0.541 4.881 4.340 0.000 0.000 0.280 120 L C 1.157 177.905 176.870 -0.203 0.000 1.006 120 L CA 0.215 54.922 54.840 -0.221 0.000 0.836 120 L CB 1.591 43.538 42.059 -0.186 0.000 1.221 120 L HN 1.197 nan 8.230 nan 0.000 0.418 121 G N 2.927 111.583 108.800 -0.240 0.000 2.155 121 G HA2 -0.227 3.734 3.960 0.000 0.000 0.257 121 G HA3 -0.227 3.734 3.960 0.000 0.000 0.257 121 G C -0.077 174.870 174.900 0.078 0.000 0.983 121 G CA 0.363 45.341 45.100 -0.204 0.000 0.676 121 G HN 0.689 nan 8.290 nan 0.000 0.528 122 V N -2.037 117.891 119.914 0.023 0.000 2.789 122 V HA 0.807 4.927 4.120 0.000 0.000 0.311 122 V C 0.119 176.273 176.094 0.099 0.000 1.073 122 V CA -0.609 61.765 62.300 0.122 0.000 0.921 122 V CB 2.051 33.942 31.823 0.112 0.000 1.009 122 V HN 0.395 nan 8.190 nan 0.000 0.426 123 D N 3.484 124.013 120.400 0.214 0.000 2.414 123 D HA 0.152 4.792 4.640 0.000 0.000 0.259 123 D C 1.410 177.791 176.300 0.135 0.000 1.269 123 D CA -0.105 53.968 54.000 0.121 0.000 1.028 123 D CB 0.579 41.494 40.800 0.191 0.000 1.093 123 D HN 0.839 nan 8.370 nan 0.000 0.545 124 I N -3.163 117.404 120.570 -0.004 0.000 3.010 124 I HA -0.130 4.040 4.170 0.000 0.000 0.271 124 I C 0.794 176.808 176.117 -0.172 0.000 1.293 124 I CA 0.878 62.150 61.300 -0.046 0.000 1.452 124 I CB -0.531 37.365 38.000 -0.173 0.000 1.082 124 I HN 0.220 nan 8.210 nan 0.000 0.484 125 H N 1.846 120.973 119.070 0.096 0.000 2.551 125 H HA 0.234 4.790 4.556 0.000 0.000 0.271 125 H C 0.260 175.621 175.328 0.055 0.000 0.984 125 H CA 0.270 56.347 56.048 0.049 0.000 1.164 125 H CB 0.010 29.800 29.762 0.046 0.000 1.437 125 H HN 0.541 nan 8.280 nan 0.000 0.550 126 E N 0.348 120.658 120.200 0.184 0.000 3.286 126 E HA -0.188 4.163 4.350 0.000 0.000 0.292 126 E C -0.318 176.345 176.600 0.105 0.000 0.928 126 E CA 0.416 56.908 56.400 0.154 0.000 0.982 126 E CB -1.206 28.558 29.700 0.107 0.000 1.500 126 E HN 0.441 nan 8.360 nan 0.000 0.441 127 K N 1.584 122.051 120.400 0.111 0.000 2.205 127 K HA 0.199 4.519 4.320 0.000 0.000 0.279 127 K C -0.150 176.399 176.600 -0.085 0.000 1.027 127 K CA -0.652 55.629 56.287 -0.009 0.000 0.932 127 K CB 0.756 33.241 32.500 -0.025 0.000 1.032 127 K HN -0.018 nan 8.250 nan 0.000 0.466 128 D N 2.175 122.476 120.400 -0.165 0.000 2.341 128 D HA 0.141 4.781 4.640 0.000 0.000 0.245 128 D C -0.068 176.019 176.300 -0.355 0.000 1.106 128 D CA 0.327 54.238 54.000 -0.148 0.000 0.905 128 D CB 0.645 41.272 40.800 -0.288 0.000 1.202 128 D HN 0.368 nan 8.370 nan 0.000 0.426 129 H N 0.701 119.803 119.070 0.053 0.000 2.806 129 H HA 0.292 4.848 4.556 0.000 0.000 0.367 129 H C -2.303 173.073 175.328 0.080 0.000 1.136 129 H CA -1.517 54.531 56.048 0.000 0.000 1.178 129 H CB 2.341 32.062 29.762 -0.067 0.000 1.718 129 H HN 0.178 nan 8.280 nan 0.000 0.540 130 P HA -0.027 nan 4.420 nan 0.000 0.271 130 P C 0.283 177.641 177.300 0.096 0.000 1.216 130 P CA -0.117 63.071 63.100 0.148 0.000 0.776 130 P CB 0.859 32.612 31.700 0.089 0.000 0.881 131 T N -0.229 114.384 114.554 0.097 0.000 2.874 131 T HA 0.186 4.536 4.350 0.000 0.000 0.281 131 T C 1.282 176.021 174.700 0.065 0.000 0.994 131 T CA -0.659 61.452 62.100 0.019 0.000 1.015 131 T CB 0.547 69.389 68.868 -0.043 0.000 1.028 131 T HN 0.217 nan 8.240 nan 0.000 0.523 132 I N 1.198 121.805 120.570 0.061 0.000 2.361 132 I HA -0.011 4.159 4.170 0.000 0.000 0.251 132 I C 2.112 178.036 176.117 -0.322 0.000 1.133 132 I CA 1.122 62.347 61.300 -0.126 0.000 1.413 132 I CB -0.445 37.377 38.000 -0.295 0.000 1.073 132 I HN 0.787 nan 8.210 nan 0.000 0.424 133 L N 0.151 121.212 121.223 -0.271 0.000 2.046 133 L HA -0.229 4.111 4.340 0.000 0.000 0.208 133 L C 2.369 179.227 176.870 -0.019 0.000 1.077 133 L CA 1.722 56.486 54.840 -0.128 0.000 0.747 133 L CB -0.481 41.618 42.059 0.068 0.000 0.896 133 L HN 0.265 nan 8.230 nan 0.000 0.432 134 E N -0.399 119.806 120.200 0.009 0.000 2.077 134 E HA -0.267 4.083 4.350 0.000 0.000 0.193 134 E C 2.160 178.775 176.600 0.026 0.000 0.989 134 E CA 1.798 58.224 56.400 0.042 0.000 0.800 134 E CB -0.193 29.553 29.700 0.076 0.000 0.746 134 E HN 0.591 nan 8.360 nan 0.000 0.452 135 M N 0.153 119.756 119.600 0.006 0.000 2.254 135 M HA -0.035 4.445 4.480 0.000 0.000 0.265 135 M C 2.390 178.679 176.300 -0.019 0.000 1.066 135 M CA 0.994 56.293 55.300 -0.001 0.000 1.123 135 M CB -0.010 32.587 32.600 -0.005 0.000 1.388 135 M HN 0.109 nan 8.290 nan 0.000 0.425 136 A N 0.949 123.743 122.820 -0.042 0.000 1.855 136 A HA -0.185 4.135 4.320 0.000 0.000 0.215 136 A C 2.129 179.735 177.584 0.036 0.000 1.191 136 A CA 1.928 53.958 52.037 -0.011 0.000 0.613 136 A CB -0.651 18.347 19.000 -0.003 0.000 0.829 136 A HN 0.432 nan 8.150 nan 0.000 0.442 137 K N -0.126 120.304 120.400 0.049 0.000 2.113 137 K HA -0.160 4.160 4.320 0.000 0.000 0.208 137 K C 2.055 178.681 176.600 0.042 0.000 1.047 137 K CA 1.532 57.855 56.287 0.059 0.000 0.928 137 K CB -0.372 32.166 32.500 0.063 0.000 0.716 137 K HN 0.356 nan 8.250 nan 0.000 0.446 138 A N 0.963 123.803 122.820 0.032 0.000 1.877 138 A HA -0.080 4.240 4.320 0.000 0.000 0.216 138 A C 2.281 179.879 177.584 0.024 0.000 1.186 138 A CA 1.846 53.899 52.037 0.026 0.000 0.620 138 A CB -0.861 18.152 19.000 0.023 0.000 0.822 138 A HN 0.493 nan 8.150 nan 0.000 0.443 139 A N -2.022 120.811 122.820 0.020 0.000 2.239 139 A HA 0.383 4.703 4.320 0.000 0.000 0.209 139 A C 1.809 179.410 177.584 0.028 0.000 1.171 139 A CA 1.334 53.382 52.037 0.019 0.000 0.768 139 A CB -0.985 18.020 19.000 0.009 0.000 0.790 139 A HN 1.959 nan 8.150 nan 0.000 0.478 140 G N -2.291 106.530 108.800 0.036 0.000 2.176 140 G HA2 -0.166 3.794 3.960 0.000 0.000 0.232 140 G HA3 -0.166 3.794 3.960 0.000 0.000 0.232 140 G C -0.049 174.886 174.900 0.059 0.000 0.986 140 G CA 0.130 45.255 45.100 0.042 0.000 0.643 140 G HN 0.335 nan 8.290 nan 0.000 0.522 141 L N 1.365 122.630 121.223 0.071 0.000 2.436 141 L HA 0.717 5.057 4.340 0.000 0.000 0.265 141 L C 1.177 178.126 176.870 0.131 0.000 1.168 141 L CA 0.556 55.461 54.840 0.107 0.000 0.815 141 L CB 0.841 42.968 42.059 0.113 0.000 1.109 141 L HN 0.504 nan 8.230 nan 0.000 0.462 142 A N 0.776 123.699 122.820 0.172 0.000 2.322 142 A HA 0.657 4.977 4.320 0.000 0.000 0.269 142 A C -0.070 177.642 177.584 0.213 0.000 1.094 142 A CA -0.108 52.020 52.037 0.152 0.000 0.807 142 A CB 0.129 19.198 19.000 0.114 0.000 1.047 142 A HN 0.746 nan 8.150 nan 0.000 0.487 143 T N -0.874 113.782 114.554 0.169 0.000 2.886 143 T HA 0.741 5.091 4.350 0.000 0.000 0.292 143 T C -0.191 174.598 174.700 0.149 0.000 1.012 143 T CA -0.037 62.200 62.100 0.228 0.000 0.982 143 T CB 1.768 70.779 68.868 0.239 0.000 1.018 143 T HN 1.421 nan 8.240 nan 0.000 0.451 144 G N 0.737 109.619 108.800 0.136 0.000 2.563 144 G HA2 0.645 4.605 3.960 0.000 0.000 0.302 144 G HA3 0.645 4.605 3.960 0.000 0.000 0.302 144 G C -1.606 173.326 174.900 0.054 0.000 1.301 144 G CA -0.995 44.133 45.100 0.047 0.000 0.965 144 G HN 0.983 nan 8.290 nan 0.000 0.480 145 N N -0.239 118.491 118.700 0.050 0.000 2.571 145 N HA 0.413 5.154 4.740 0.000 0.000 0.286 145 N C -1.557 173.977 175.510 0.039 0.000 1.138 145 N CA -0.505 52.584 53.050 0.065 0.000 0.859 145 N CB 2.313 40.865 38.487 0.109 0.000 1.414 145 N HN 0.522 nan 8.380 nan 0.000 0.529 146 V N 1.948 121.873 119.914 0.018 0.000 2.735 146 V HA 0.910 5.030 4.120 0.000 0.000 0.310 146 V C -0.962 175.141 176.094 0.016 0.000 1.061 146 V CA -0.101 62.210 62.300 0.019 0.000 0.913 146 V CB 1.740 33.562 31.823 -0.001 0.000 1.005 146 V HN 0.624 nan 8.190 nan 0.000 0.428 147 S N 2.676 118.391 115.700 0.026 0.000 2.567 147 S HA 0.498 4.968 4.470 0.000 0.000 0.270 147 S C 0.318 174.927 174.600 0.015 0.000 1.152 147 S CA 0.171 58.378 58.200 0.011 0.000 0.835 147 S CB 1.831 65.045 63.200 0.022 0.000 1.115 147 S HN 1.616 nan 8.310 nan 0.000 0.459 148 T N 0.297 114.843 114.554 -0.013 0.000 3.086 148 T HA 0.622 4.972 4.350 0.000 0.000 0.250 148 T C 0.648 175.342 174.700 -0.010 0.000 1.074 148 T CA 0.356 62.450 62.100 -0.011 0.000 0.988 148 T CB -0.009 68.832 68.868 -0.044 0.000 0.988 148 T HN 0.934 nan 8.240 nan 0.000 0.530 149 A N 1.097 123.904 122.820 -0.022 0.000 2.282 149 A HA 0.628 4.948 4.320 0.000 0.000 0.324 149 A C -0.141 177.463 177.584 0.032 0.000 1.119 149 A CA -0.975 51.042 52.037 -0.034 0.000 0.880 149 A CB 0.701 19.596 19.000 -0.174 0.000 1.294 149 A HN 0.454 nan 8.150 nan 0.000 0.493 150 E N 0.154 120.400 120.200 0.077 0.000 2.452 150 E HA -0.005 4.345 4.350 0.000 0.000 0.261 150 E C 0.233 176.871 176.600 0.062 0.000 0.987 150 E CA -0.428 56.032 56.400 0.100 0.000 0.926 150 E CB 0.310 30.110 29.700 0.166 0.000 0.934 150 E HN 0.429 nan 8.360 nan 0.000 0.452 151 L N 2.965 124.220 121.223 0.052 0.000 2.353 151 L HA -0.179 4.161 4.340 0.000 0.000 0.220 151 L C 1.808 178.649 176.870 -0.048 0.000 1.133 151 L CA 1.677 56.535 54.840 0.031 0.000 0.798 151 L CB -0.847 41.251 42.059 0.065 0.000 0.922 151 L HN 0.546 nan 8.230 nan 0.000 0.445 152 Q N -2.203 117.503 119.800 -0.157 0.000 2.472 152 Q HA -0.031 4.309 4.340 0.000 0.000 0.208 152 Q C 0.564 176.220 176.000 -0.573 0.000 0.958 152 Q CA 0.130 55.663 55.803 -0.450 0.000 0.932 152 Q CB -0.289 27.987 28.738 -0.769 0.000 1.007 152 Q HN 0.448 nan 8.270 nan 0.000 0.508 153 H N -0.661 118.196 119.070 -0.355 0.000 2.771 153 H HA 0.192 4.748 4.556 0.000 0.000 0.364 153 H C 1.239 176.488 175.328 -0.131 0.000 1.133 153 H CA 0.351 56.281 56.048 -0.198 0.000 1.423 153 H CB 0.884 30.625 29.762 -0.036 0.000 1.425 153 H HN 0.167 nan 8.280 nan 0.000 0.606 154 A N 2.727 125.497 122.820 -0.084 0.000 1.909 154 A HA -0.312 4.008 4.320 0.000 0.000 0.221 154 A C 2.313 179.924 177.584 0.044 0.000 1.223 154 A CA 2.674 54.699 52.037 -0.021 0.000 0.658 154 A CB -1.372 17.624 19.000 -0.005 0.000 0.831 154 A HN 0.866 nan 8.150 nan 0.000 0.462 155 T N 0.250 114.911 114.554 0.178 0.000 2.643 155 T HA -0.081 4.269 4.350 0.000 0.000 0.264 155 T C -0.078 174.706 174.700 0.140 0.000 1.045 155 T CA 1.675 63.878 62.100 0.173 0.000 1.155 155 T CB -1.290 67.722 68.868 0.240 0.000 0.863 155 T HN 0.562 nan 8.240 nan 0.000 0.420 156 P HA 0.095 nan 4.420 nan 0.000 0.217 156 P C 1.495 178.818 177.300 0.037 0.000 1.151 156 P CA 1.192 64.346 63.100 0.089 0.000 0.828 156 P CB -0.187 31.552 31.700 0.066 0.000 0.788 157 A N 1.105 123.916 122.820 -0.015 0.000 1.933 157 A HA -0.067 4.253 4.320 0.000 0.000 0.218 157 A C 2.459 179.975 177.584 -0.113 0.000 1.175 157 A CA 2.004 53.993 52.037 -0.080 0.000 0.628 157 A CB -1.596 17.319 19.000 -0.141 0.000 0.814 157 A HN 0.221 nan 8.150 nan 0.000 0.444 158 A N -0.752 121.991 122.820 -0.128 0.000 2.186 158 A HA 0.035 4.355 4.320 0.000 0.000 0.219 158 A C 1.942 179.411 177.584 -0.193 0.000 1.159 158 A CA 1.298 53.208 52.037 -0.211 0.000 0.680 158 A CB -0.487 18.342 19.000 -0.285 0.000 0.787 158 A HN 0.503 nan 8.150 nan 0.000 0.467 159 L N -1.031 120.145 121.223 -0.079 0.000 2.416 159 L HA 0.011 4.351 4.340 0.000 0.000 0.216 159 L C 1.817 178.663 176.870 -0.040 0.000 1.098 159 L CA 0.881 55.709 54.840 -0.020 0.000 0.840 159 L CB 0.382 42.511 42.059 0.118 0.000 0.981 159 L HN 0.410 nan 8.230 nan 0.000 0.462 160 V N -5.174 114.700 119.914 -0.067 0.000 3.398 160 V HA 0.582 4.702 4.120 0.000 0.000 0.298 160 V C 0.378 176.430 176.094 -0.070 0.000 1.496 160 V CA -0.034 62.247 62.300 -0.032 0.000 1.044 160 V CB 0.243 32.075 31.823 0.014 0.000 0.880 160 V HN 0.070 nan 8.190 nan 0.000 0.443 161 A N 0.047 122.746 122.820 -0.201 0.000 2.454 161 A HA 0.905 5.225 4.320 0.000 0.000 0.302 161 A C -1.380 175.964 177.584 -0.400 0.000 1.079 161 A CA -0.586 51.349 52.037 -0.170 0.000 0.731 161 A CB 1.224 20.158 19.000 -0.110 0.000 1.299 161 A HN 0.622 nan 8.150 nan 0.000 0.413 162 H N -0.295 118.749 119.070 -0.044 0.000 2.953 162 H HA 0.588 5.144 4.556 0.000 0.000 0.290 162 H C -0.939 174.369 175.328 -0.033 0.000 1.113 162 H CA -0.277 55.746 56.048 -0.043 0.000 1.454 162 H CB 1.496 31.238 29.762 -0.034 0.000 1.525 162 H HN 0.410 nan 8.280 nan 0.000 0.505 163 V N 1.710 121.640 119.914 0.028 0.000 3.007 163 V HA 0.163 4.283 4.120 0.000 0.000 0.311 163 V C 1.137 177.242 176.094 0.018 0.000 1.120 163 V CA -0.439 61.874 62.300 0.022 0.000 0.980 163 V CB 2.494 34.313 31.823 -0.008 0.000 1.033 163 V HN 0.955 nan 8.190 nan 0.000 0.429 164 T N -1.079 113.508 114.554 0.055 0.000 3.023 164 T HA 0.067 4.417 4.350 0.000 0.000 0.266 164 T C 0.686 175.453 174.700 0.112 0.000 1.093 164 T CA 0.876 63.045 62.100 0.115 0.000 1.129 164 T CB 0.122 69.067 68.868 0.129 0.000 0.899 164 T HN 0.605 nan 8.240 nan 0.000 0.491 165 S N 0.766 116.496 115.700 0.050 0.000 2.619 165 S HA 0.393 4.863 4.470 0.000 0.000 0.280 165 S C 0.841 175.447 174.600 0.010 0.000 1.150 165 S CA -1.061 57.162 58.200 0.038 0.000 0.978 165 S CB 1.453 64.682 63.200 0.048 0.000 1.041 165 S HN 0.495 nan 8.310 nan 0.000 0.485 166 R N 3.314 123.803 120.500 -0.017 0.000 2.341 166 R HA 0.064 4.404 4.340 0.000 0.000 0.213 166 R C 0.920 177.296 176.300 0.127 0.000 1.082 166 R CA 0.712 56.806 56.100 -0.010 0.000 1.017 166 R CB -0.238 30.023 30.300 -0.064 0.000 0.860 166 R HN 0.340 nan 8.270 nan 0.000 0.473 167 K N 0.658 121.117 120.400 0.099 0.000 2.365 167 K HA 0.012 4.333 4.320 0.000 0.000 0.199 167 K C 0.412 177.089 176.600 0.127 0.000 1.045 167 K CA 0.435 56.769 56.287 0.079 0.000 0.962 167 K CB 0.011 32.496 32.500 -0.024 0.000 0.759 167 K HN 0.204 nan 8.250 nan 0.000 0.469 168 c N 2.739 121.424 118.600 0.142 0.000 3.424 168 c HA 0.134 4.704 4.570 0.000 0.000 0.577 168 c C 1.552 175.748 174.090 0.176 0.000 1.086 168 c CA -0.873 55.523 56.329 0.110 0.000 1.153 168 c CB -2.529 40.010 42.510 0.049 0.000 1.411 168 c HN 0.288 nan 8.230 nan 0.000 0.636 169 Y N 1.725 121.983 120.300 -0.070 0.000 2.114 169 Y HA 0.084 4.634 4.550 0.000 0.000 0.284 169 Y C 1.907 177.739 175.900 -0.112 0.000 1.143 169 Y CA 1.589 59.639 58.100 -0.084 0.000 1.135 169 Y CB -0.776 37.642 38.460 -0.069 0.000 0.980 169 Y HN 0.528 nan 8.280 nan 0.000 0.499 170 G N -2.266 106.583 108.800 0.082 0.000 3.042 170 G HA2 0.344 4.304 3.960 0.000 0.000 0.278 170 G HA3 0.344 4.304 3.960 0.000 0.000 0.278 170 G C -2.031 172.858 174.900 -0.019 0.000 1.371 170 G CA -1.061 44.026 45.100 -0.021 0.000 1.009 170 G HN -0.199 nan 8.290 nan 0.000 0.523 171 P HA -0.178 nan 4.420 nan 0.000 0.216 171 P C 1.957 179.251 177.300 -0.009 0.000 1.150 171 P CA 2.333 65.424 63.100 -0.015 0.000 0.843 171 P CB 0.058 31.750 31.700 -0.012 0.000 0.787 172 S N -0.793 114.900 115.700 -0.013 0.000 2.436 172 S HA 0.122 4.592 4.470 0.000 0.000 0.228 172 S C 2.121 176.710 174.600 -0.018 0.000 1.014 172 S CA 0.744 58.935 58.200 -0.014 0.000 0.950 172 S CB -0.964 62.225 63.200 -0.017 0.000 0.784 172 S HN 0.138 nan 8.310 nan 0.000 0.504 173 A N 1.728 124.537 122.820 -0.019 0.000 1.943 173 A HA 0.143 4.463 4.320 0.000 0.000 0.213 173 A C 2.309 179.888 177.584 -0.008 0.000 1.181 173 A CA 1.383 53.405 52.037 -0.025 0.000 0.653 173 A CB -1.242 17.736 19.000 -0.036 0.000 0.833 173 A HN 0.504 nan 8.150 nan 0.000 0.451 174 T N 0.180 114.735 114.554 0.003 0.000 2.777 174 T HA -0.106 4.244 4.350 0.000 0.000 0.266 174 T C 2.216 176.917 174.700 0.003 0.000 1.040 174 T CA 1.668 63.773 62.100 0.007 0.000 1.141 174 T CB -0.322 68.551 68.868 0.008 0.000 0.868 174 T HN 0.413 nan 8.240 nan 0.000 0.444 175 S N 1.778 117.478 115.700 -0.001 0.000 2.374 175 S HA -0.214 4.256 4.470 0.000 0.000 0.227 175 S C 2.282 176.879 174.600 -0.003 0.000 1.037 175 S CA 1.719 59.918 58.200 -0.002 0.000 1.024 175 S CB -0.337 62.861 63.200 -0.003 0.000 0.861 175 S HN 0.806 nan 8.310 nan 0.000 0.456 176 Q N -0.011 119.785 119.800 -0.007 0.000 2.339 176 Q HA 0.183 4.523 4.340 0.000 0.000 0.205 176 Q C 1.393 177.389 176.000 -0.008 0.000 0.925 176 Q CA 0.638 56.435 55.803 -0.009 0.000 0.898 176 Q CB -0.056 28.673 28.738 -0.015 0.000 1.013 176 Q HN 0.302 nan 8.270 nan 0.000 0.504 177 K N -0.580 119.817 120.400 -0.005 0.000 2.391 177 K HA 0.269 4.589 4.320 0.000 0.000 0.197 177 K C -0.200 176.407 176.600 0.011 0.000 1.087 177 K CA 0.078 56.365 56.287 0.000 0.000 1.012 177 K CB 1.331 33.829 32.500 -0.004 0.000 0.925 177 K HN 0.059 nan 8.250 nan 0.000 0.547 178 c N 2.353 120.961 118.600 0.013 0.000 3.465 178 c HA 0.225 4.795 4.570 0.000 0.000 0.193 178 c C -1.709 172.390 174.090 0.014 0.000 1.515 178 c CA -1.258 55.083 56.329 0.020 0.000 1.340 178 c CB 0.594 43.119 42.510 0.026 0.000 1.928 178 c HN 0.245 nan 8.230 nan 0.000 0.510 179 P HA -0.105 nan 4.420 nan 0.000 0.218 179 P C 1.471 178.775 177.300 0.007 0.000 1.148 179 P CA 1.780 64.884 63.100 0.006 0.000 0.822 179 P CB 0.251 31.952 31.700 0.002 0.000 0.784 180 G N -0.663 108.143 108.800 0.010 0.000 2.650 180 G HA2 -0.132 3.828 3.960 0.000 0.000 0.214 180 G HA3 -0.132 3.828 3.960 0.000 0.000 0.214 180 G C 1.231 176.138 174.900 0.012 0.000 1.136 180 G CA 0.254 45.359 45.100 0.009 0.000 0.789 180 G HN 0.336 nan 8.290 nan 0.000 0.536 181 N N 0.004 118.714 118.700 0.016 0.000 2.368 181 N HA 0.301 5.041 4.740 0.000 0.000 0.178 181 N C 1.107 176.626 175.510 0.015 0.000 1.076 181 N CA 0.124 53.185 53.050 0.018 0.000 0.889 181 N CB 0.412 38.914 38.487 0.025 0.000 1.040 181 N HN 0.242 nan 8.380 nan 0.000 0.463 182 A N 0.842 123.669 122.820 0.012 0.000 2.587 182 A HA -0.053 4.267 4.320 0.000 0.000 0.235 182 A C 1.270 178.862 177.584 0.012 0.000 1.044 182 A CA -0.023 52.020 52.037 0.010 0.000 0.754 182 A CB 0.051 19.056 19.000 0.007 0.000 0.968 182 A HN 0.310 nan 8.150 nan 0.000 0.509 183 L N 1.910 123.143 121.223 0.016 0.000 1.994 183 L HA -0.130 4.210 4.340 0.000 0.000 0.208 183 L C 2.227 179.108 176.870 0.018 0.000 1.071 183 L CA 2.612 57.466 54.840 0.023 0.000 0.745 183 L CB -0.553 41.527 42.059 0.035 0.000 0.892 183 L HN 0.846 nan 8.230 nan 0.000 0.431 184 E N -0.562 119.647 120.200 0.014 0.000 2.510 184 E HA -0.170 4.180 4.350 0.000 0.000 0.202 184 E C 1.166 177.769 176.600 0.005 0.000 1.072 184 E CA 0.925 57.331 56.400 0.009 0.000 0.883 184 E CB -0.434 29.270 29.700 0.007 0.000 0.818 184 E HN 0.436 nan 8.360 nan 0.000 0.548 185 K N -0.522 119.881 120.400 0.006 0.000 2.438 185 K HA 0.296 4.616 4.320 0.000 0.000 0.205 185 K C 0.638 177.239 176.600 0.002 0.000 1.033 185 K CA 0.277 56.566 56.287 0.003 0.000 1.089 185 K CB 0.981 33.483 32.500 0.002 0.000 0.857 185 K HN 0.229 nan 8.250 nan 0.000 0.522 186 G N 0.833 109.635 108.800 0.004 0.000 2.175 186 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 186 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 186 G C 0.382 175.284 174.900 0.003 0.000 0.982 186 G CA -0.246 44.855 45.100 0.002 0.000 0.641 186 G HN 0.463 nan 8.290 nan 0.000 0.527 187 G N -0.592 108.213 108.800 0.007 0.000 2.562 187 G HA2 0.533 4.493 3.960 0.000 0.000 0.275 187 G HA3 0.533 4.493 3.960 0.000 0.000 0.275 187 G C 0.831 175.740 174.900 0.015 0.000 1.196 187 G CA 0.102 45.208 45.100 0.009 0.000 0.908 187 G HN 0.291 nan 8.290 nan 0.000 0.524 188 K N -0.111 120.298 120.400 0.015 0.000 2.362 188 K HA 0.213 4.533 4.320 0.000 0.000 0.200 188 K C 1.217 177.836 176.600 0.032 0.000 1.046 188 K CA 0.801 57.102 56.287 0.024 0.000 0.952 188 K CB -0.079 32.432 32.500 0.020 0.000 0.753 188 K HN 0.932 nan 8.250 nan 0.000 0.466 189 G N 0.813 109.628 108.800 0.025 0.000 2.479 189 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 189 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 189 G C -0.333 174.571 174.900 0.005 0.000 1.295 189 G CA -0.497 44.613 45.100 0.017 0.000 0.922 189 G HN 0.178 nan 8.290 nan 0.000 0.582 190 S N -0.924 114.769 115.700 -0.012 0.000 2.617 190 S HA 0.484 4.954 4.470 0.000 0.000 0.255 190 S C 1.845 176.416 174.600 -0.048 0.000 1.318 190 S CA 0.252 58.438 58.200 -0.024 0.000 0.978 190 S CB 0.646 63.825 63.200 -0.035 0.000 0.961 190 S HN 0.929 nan 8.310 nan 0.000 0.582 191 I N 0.806 121.337 120.570 -0.065 0.000 2.179 191 I HA -0.184 3.986 4.170 0.000 0.000 0.242 191 I C 2.779 178.810 176.117 -0.144 0.000 1.088 191 I CA 1.643 62.879 61.300 -0.106 0.000 1.357 191 I CB -1.069 36.836 38.000 -0.160 0.000 1.051 191 I HN 0.720 nan 8.210 nan 0.000 0.409 192 T N 0.095 114.524 114.554 -0.209 0.000 2.720 192 T HA -0.195 4.155 4.350 0.000 0.000 0.268 192 T C 1.762 176.298 174.700 -0.274 0.000 1.037 192 T CA 1.534 63.425 62.100 -0.349 0.000 1.144 192 T CB -0.296 68.212 68.868 -0.600 0.000 0.864 192 T HN 0.418 nan 8.240 nan 0.000 0.444 193 E N 1.014 121.101 120.200 -0.188 0.000 2.047 193 E HA -0.125 4.225 4.350 0.000 0.000 0.191 193 E C 2.565 179.126 176.600 -0.066 0.000 0.987 193 E CA 0.904 57.233 56.400 -0.119 0.000 0.799 193 E CB -0.120 29.545 29.700 -0.059 0.000 0.752 193 E HN 0.554 nan 8.360 nan 0.000 0.449 194 Q N 0.469 120.245 119.800 -0.041 0.000 2.170 194 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 194 Q C 2.389 178.389 176.000 -0.000 0.000 0.976 194 Q CA 0.736 56.541 55.803 0.003 0.000 0.858 194 Q CB -0.120 28.636 28.738 0.029 0.000 0.907 194 Q HN 0.330 nan 8.270 nan 0.000 0.433 195 L N 0.301 121.500 121.223 -0.040 0.000 2.017 195 L HA -0.207 4.133 4.340 0.000 0.000 0.208 195 L C 2.006 178.875 176.870 -0.001 0.000 1.073 195 L CA 0.912 55.740 54.840 -0.020 0.000 0.745 195 L CB -0.148 41.886 42.059 -0.041 0.000 0.894 195 L HN 0.184 nan 8.230 nan 0.000 0.432 196 L N 0.479 121.666 121.223 -0.060 0.000 2.079 196 L HA -0.220 4.120 4.340 0.000 0.000 0.210 196 L C 2.374 179.292 176.870 0.080 0.000 1.081 196 L CA 1.524 56.321 54.840 -0.072 0.000 0.752 196 L CB -1.409 40.546 42.059 -0.173 0.000 0.896 196 L HN 0.395 nan 8.230 nan 0.000 0.433 197 N N -0.469 118.256 118.700 0.041 0.000 2.135 197 N HA -0.088 4.652 4.740 0.000 0.000 0.186 197 N C 1.868 177.433 175.510 0.093 0.000 1.027 197 N CA 1.381 54.472 53.050 0.068 0.000 0.849 197 N CB -0.236 38.289 38.487 0.063 0.000 1.002 197 N HN 0.323 nan 8.380 nan 0.000 0.425 198 A N 1.056 123.930 122.820 0.090 0.000 1.927 198 A HA -0.174 4.146 4.320 0.000 0.000 0.220 198 A C 1.090 178.741 177.584 0.111 0.000 1.185 198 A CA 1.301 53.395 52.037 0.095 0.000 0.639 198 A CB -0.593 18.460 19.000 0.088 0.000 0.820 198 A HN 0.473 nan 8.150 nan 0.000 0.451 199 R N -1.778 118.821 120.500 0.165 0.000 3.205 199 R HA -0.166 4.174 4.340 0.000 0.000 0.249 199 R C 0.062 176.433 176.300 0.119 0.000 0.937 199 R CA 0.133 56.342 56.100 0.182 0.000 0.641 199 R CB -1.927 28.416 30.300 0.072 0.000 1.114 199 R HN 0.931 nan 8.270 nan 0.000 0.451 200 A N 0.989 123.898 122.820 0.147 0.000 2.407 200 A HA 0.146 4.466 4.320 0.000 0.000 0.248 200 A C 1.112 178.757 177.584 0.101 0.000 1.082 200 A CA -0.009 52.100 52.037 0.120 0.000 0.785 200 A CB 0.341 19.421 19.000 0.133 0.000 1.020 200 A HN 0.567 nan 8.150 nan 0.000 0.489 201 D N 0.077 120.517 120.400 0.066 0.000 2.123 201 D HA -0.075 4.565 4.640 0.000 0.000 0.196 201 D C 0.114 176.432 176.300 0.030 0.000 0.992 201 D CA 1.629 55.646 54.000 0.027 0.000 0.833 201 D CB -0.027 40.780 40.800 0.011 0.000 0.954 201 D HN 0.231 nan 8.370 nan 0.000 0.455 202 V N 0.639 120.575 119.914 0.036 0.000 2.531 202 V HA 0.308 4.428 4.120 0.000 0.000 0.301 202 V C -0.353 175.768 176.094 0.045 0.000 1.034 202 V CA -0.477 61.838 62.300 0.024 0.000 0.865 202 V CB 2.224 34.032 31.823 -0.025 0.000 0.995 202 V HN -0.107 nan 8.190 nan 0.000 0.424 203 T N 6.601 121.182 114.554 0.045 0.000 2.949 203 T HA 0.696 5.046 4.350 0.000 0.000 0.300 203 T C -0.807 173.894 174.700 0.003 0.000 0.988 203 T CA -0.320 61.801 62.100 0.035 0.000 0.993 203 T CB 0.832 69.725 68.868 0.041 0.000 0.984 203 T HN 0.402 nan 8.240 nan 0.000 0.442 204 L N 2.280 123.523 121.223 0.033 0.000 2.401 204 L HA 0.961 5.301 4.340 0.000 0.000 0.266 204 L C 0.550 177.481 176.870 0.102 0.000 0.991 204 L CA -0.750 54.140 54.840 0.083 0.000 0.818 204 L CB 2.243 44.434 42.059 0.221 0.000 1.321 204 L HN 0.879 nan 8.230 nan 0.000 0.413 205 G N 0.818 109.685 108.800 0.112 0.000 2.452 205 G HA2 0.492 4.452 3.960 0.000 0.000 0.224 205 G HA3 0.492 4.452 3.960 0.000 0.000 0.224 205 G C -0.993 173.961 174.900 0.091 0.000 1.208 205 G CA 0.080 45.256 45.100 0.126 0.000 0.946 205 G HN 0.860 nan 8.290 nan 0.000 0.481 206 G N -2.220 106.618 108.800 0.063 0.000 3.119 206 G HA2 0.652 4.612 3.960 0.000 0.000 0.206 206 G HA3 0.652 4.612 3.960 0.000 0.000 0.206 206 G C 0.938 175.865 174.900 0.044 0.000 1.313 206 G CA 0.506 45.635 45.100 0.048 0.000 1.010 206 G HN 2.368 nan 8.290 nan 0.000 0.578 207 G N -1.675 107.173 108.800 0.080 0.000 2.204 207 G HA2 0.158 4.118 3.960 0.000 0.000 0.244 207 G HA3 0.158 4.118 3.960 0.000 0.000 0.244 207 G C 1.055 176.078 174.900 0.204 0.000 1.062 207 G CA 1.009 46.194 45.100 0.141 0.000 0.798 207 G HN 1.605 nan 8.290 nan 0.000 0.496 208 A N 0.409 123.288 122.820 0.098 0.000 1.969 208 A HA 0.099 4.419 4.320 0.000 0.000 0.218 208 A C 2.275 179.971 177.584 0.186 0.000 1.169 208 A CA 2.111 54.193 52.037 0.074 0.000 0.635 208 A CB -0.327 18.638 19.000 -0.059 0.000 0.810 208 A HN 1.073 nan 8.150 nan 0.000 0.445 209 K N -0.864 119.620 120.400 0.140 0.000 2.103 209 K HA -0.150 4.170 4.320 0.000 0.000 0.207 209 K C 1.467 178.142 176.600 0.125 0.000 1.048 209 K CA 1.950 58.305 56.287 0.114 0.000 0.930 209 K CB -0.947 31.603 32.500 0.083 0.000 0.716 209 K HN 0.223 nan 8.250 nan 0.000 0.444 210 T N 0.679 115.323 114.554 0.150 0.000 3.007 210 T HA -0.006 4.344 4.350 0.000 0.000 0.270 210 T C 0.979 175.649 174.700 -0.051 0.000 1.107 210 T CA 0.772 62.901 62.100 0.049 0.000 1.118 210 T CB -0.222 68.663 68.868 0.029 0.000 0.889 210 T HN 0.192 nan 8.240 nan 0.000 0.506 211 F N 1.122 121.056 119.950 -0.026 0.000 2.802 211 F HA 0.282 4.809 4.527 0.000 0.000 0.300 211 F C 2.166 177.944 175.800 -0.036 0.000 1.168 211 F CA -0.125 57.845 58.000 -0.051 0.000 1.433 211 F CB -0.182 38.769 39.000 -0.083 0.000 1.115 211 F HN 0.127 nan 8.300 nan 0.000 0.582 212 A N -0.878 122.014 122.820 0.119 0.000 2.275 212 A HA 0.082 4.402 4.320 0.000 0.000 0.212 212 A C 0.841 178.446 177.584 0.036 0.000 1.201 212 A CA -0.048 52.031 52.037 0.070 0.000 0.843 212 A CB -0.403 18.632 19.000 0.058 0.000 0.873 212 A HN 0.213 nan 8.150 nan 0.000 0.492 213 E N 1.021 121.228 120.200 0.013 0.000 2.343 213 E HA 0.334 4.684 4.350 0.000 0.000 0.269 213 E C -0.144 176.456 176.600 0.001 0.000 1.047 213 E CA -0.070 56.329 56.400 -0.003 0.000 0.874 213 E CB 0.928 30.613 29.700 -0.026 0.000 1.033 213 E HN 0.398 nan 8.360 nan 0.000 0.409 214 T N -1.369 113.191 114.554 0.011 0.000 2.867 214 T HA 0.574 4.924 4.350 0.000 0.000 0.282 214 T C 0.065 174.781 174.700 0.027 0.000 1.000 214 T CA -1.047 61.069 62.100 0.026 0.000 1.042 214 T CB 1.536 70.424 68.868 0.033 0.000 0.973 214 T HN 0.458 nan 8.240 nan 0.000 0.465 215 A N 2.489 125.340 122.820 0.051 0.000 2.462 215 A HA 0.459 4.779 4.320 0.000 0.000 0.243 215 A C 1.533 179.148 177.584 0.051 0.000 1.076 215 A CA -0.088 51.985 52.037 0.060 0.000 0.773 215 A CB -0.168 18.903 19.000 0.119 0.000 1.010 215 A HN 1.101 nan 8.150 nan 0.000 0.493 216 T N -0.690 113.886 114.554 0.037 0.000 3.067 216 T HA 0.503 4.853 4.350 0.000 0.000 0.257 216 T C 0.631 175.346 174.700 0.026 0.000 1.105 216 T CA 0.749 62.864 62.100 0.026 0.000 1.104 216 T CB -0.159 68.719 68.868 0.016 0.000 0.925 216 T HN 1.507 nan 8.240 nan 0.000 0.498 217 A N -0.359 122.483 122.820 0.037 0.000 2.533 217 A HA 0.846 5.166 4.320 0.000 0.000 0.293 217 A C 0.477 178.085 177.584 0.039 0.000 1.228 217 A CA -0.270 51.783 52.037 0.027 0.000 0.689 217 A CB 0.664 19.676 19.000 0.020 0.000 1.303 217 A HN 1.344 nan 8.150 nan 0.000 0.444 218 G N -0.656 108.149 108.800 0.008 0.000 2.698 218 G HA2 -0.151 3.809 3.960 0.000 0.000 0.233 218 G HA3 -0.151 3.809 3.960 0.000 0.000 0.233 218 G C 0.460 175.293 174.900 -0.113 0.000 1.352 218 G CA 0.538 45.625 45.100 -0.021 0.000 0.879 218 G HN 0.888 nan 8.290 nan 0.000 0.567 219 E N -0.709 119.308 120.200 -0.305 0.000 2.077 219 E HA -0.087 4.263 4.350 0.000 0.000 0.193 219 E C 1.604 177.878 176.600 -0.543 0.000 0.989 219 E CA 1.808 57.844 56.400 -0.607 0.000 0.800 219 E CB -0.017 28.945 29.700 -1.230 0.000 0.746 219 E HN 0.585 nan 8.360 nan 0.000 0.452 220 W N 2.588 123.897 121.300 0.015 0.000 3.325 220 W HA 0.086 4.746 4.660 0.000 0.000 0.370 220 W C 0.303 176.829 176.519 0.011 0.000 1.169 220 W CA -0.309 57.046 57.345 0.017 0.000 1.874 220 W CB -0.369 29.106 29.460 0.025 0.000 1.076 220 W HN 0.104 nan 8.180 nan 0.000 0.684 221 Q N -0.025 119.847 119.800 0.121 0.000 2.304 221 Q HA 0.294 4.634 4.340 0.000 0.000 0.301 221 Q C 1.207 177.250 176.000 0.070 0.000 1.063 221 Q CA 1.379 57.230 55.803 0.079 0.000 0.947 221 Q CB 0.544 29.298 28.738 0.027 0.000 1.201 221 Q HN 0.239 nan 8.270 nan 0.000 0.389 222 G N 2.383 111.222 108.800 0.065 0.000 2.336 222 G HA2 -0.280 3.681 3.960 0.000 0.000 0.233 222 G HA3 -0.280 3.681 3.960 0.000 0.000 0.233 222 G C -0.136 174.806 174.900 0.069 0.000 1.053 222 G CA 0.178 45.311 45.100 0.054 0.000 0.625 222 G HN 0.579 nan 8.290 nan 0.000 0.511 223 K N 2.234 122.697 120.400 0.105 0.000 2.143 223 K HA 0.507 4.827 4.320 0.000 0.000 0.272 223 K C 1.058 177.713 176.600 0.093 0.000 1.001 223 K CA 0.181 56.535 56.287 0.111 0.000 0.915 223 K CB 1.177 33.780 32.500 0.171 0.000 1.047 223 K HN 0.447 nan 8.250 nan 0.000 0.458 224 T N -0.513 114.082 114.554 0.068 0.000 2.724 224 T HA -0.012 4.338 4.350 0.000 0.000 0.324 224 T C 1.269 175.999 174.700 0.050 0.000 1.071 224 T CA -0.548 61.584 62.100 0.053 0.000 1.061 224 T CB 0.328 69.229 68.868 0.054 0.000 0.990 224 T HN 0.270 nan 8.240 nan 0.000 0.543 225 L N 0.339 121.579 121.223 0.030 0.000 2.275 225 L HA 0.156 4.496 4.340 0.000 0.000 0.215 225 L C 2.813 179.758 176.870 0.125 0.000 1.119 225 L CA 1.363 56.203 54.840 0.000 0.000 0.790 225 L CB -1.423 40.533 42.059 -0.170 0.000 0.919 225 L HN 0.797 nan 8.230 nan 0.000 0.443 226 R N -0.036 120.563 120.500 0.164 0.000 2.062 226 R HA -0.132 4.208 4.340 0.000 0.000 0.229 226 R C 2.075 178.394 176.300 0.031 0.000 1.128 226 R CA 1.335 57.500 56.100 0.108 0.000 0.960 226 R CB -0.017 30.315 30.300 0.053 0.000 0.855 226 R HN 0.387 nan 8.270 nan 0.000 0.432 227 E N 0.264 120.487 120.200 0.039 0.000 2.085 227 E HA -0.263 4.087 4.350 0.000 0.000 0.194 227 E C 1.907 178.519 176.600 0.019 0.000 0.994 227 E CA 1.547 57.971 56.400 0.040 0.000 0.801 227 E CB -0.090 29.650 29.700 0.067 0.000 0.743 227 E HN 0.490 nan 8.360 nan 0.000 0.453 228 E N 0.732 120.912 120.200 -0.033 0.000 2.110 228 E HA -0.204 4.146 4.350 0.000 0.000 0.193 228 E C 2.057 178.498 176.600 -0.266 0.000 0.988 228 E CA 0.949 57.197 56.400 -0.255 0.000 0.804 228 E CB -0.051 29.438 29.700 -0.351 0.000 0.745 228 E HN 0.217 nan 8.360 nan 0.000 0.458 229 A N 1.307 124.052 122.820 -0.125 0.000 1.877 229 A HA -0.237 4.083 4.320 0.000 0.000 0.216 229 A C 1.955 179.599 177.584 0.101 0.000 1.186 229 A CA 1.762 53.768 52.037 -0.053 0.000 0.620 229 A CB -0.565 18.328 19.000 -0.177 0.000 0.822 229 A HN 0.360 nan 8.150 nan 0.000 0.443 230 E N -0.286 119.933 120.200 0.033 0.000 2.077 230 E HA -0.120 4.230 4.350 0.000 0.000 0.193 230 E C 2.262 178.896 176.600 0.057 0.000 0.989 230 E CA 0.966 57.396 56.400 0.049 0.000 0.800 230 E CB -0.312 29.404 29.700 0.027 0.000 0.746 230 E HN 0.613 nan 8.360 nan 0.000 0.452 231 A N 1.372 124.224 122.820 0.053 0.000 2.019 231 A HA -0.137 4.183 4.320 0.000 0.000 0.219 231 A C 1.922 179.573 177.584 0.113 0.000 1.164 231 A CA 0.959 53.063 52.037 0.112 0.000 0.644 231 A CB -0.218 18.914 19.000 0.219 0.000 0.805 231 A HN 0.051 nan 8.150 nan 0.000 0.449 232 R N -1.542 118.977 120.500 0.032 0.000 2.310 232 R HA 0.162 4.502 4.340 0.000 0.000 0.202 232 R C 1.161 177.437 176.300 -0.039 0.000 0.933 232 R CA 0.696 56.806 56.100 0.016 0.000 1.054 232 R CB 0.059 30.322 30.300 -0.062 0.000 0.985 232 R HN 0.716 nan 8.270 nan 0.000 0.489 233 G N 0.321 109.108 108.800 -0.020 0.000 2.179 233 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 233 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 233 G C -0.221 174.599 174.900 -0.134 0.000 0.990 233 G CA -0.500 44.549 45.100 -0.084 0.000 0.646 233 G HN 0.276 nan 8.290 nan 0.000 0.517 234 Y N 1.637 121.907 120.300 -0.050 0.000 2.425 234 Y HA 0.429 4.979 4.550 0.000 0.000 0.331 234 Y C 1.290 177.152 175.900 -0.063 0.000 1.157 234 Y CA 0.255 58.319 58.100 -0.061 0.000 1.372 234 Y CB 0.625 39.038 38.460 -0.080 0.000 1.253 234 Y HN 0.245 nan 8.280 nan 0.000 0.536 235 Q N 3.326 123.178 119.800 0.087 0.000 2.256 235 Q HA 0.407 4.747 4.340 0.000 0.000 0.254 235 Q C -1.418 174.588 176.000 0.010 0.000 0.916 235 Q CA -0.740 55.079 55.803 0.028 0.000 0.932 235 Q CB 1.118 29.860 28.738 0.007 0.000 1.207 235 Q HN 0.434 nan 8.270 nan 0.000 0.426 236 L N 2.972 124.173 121.223 -0.037 0.000 2.313 236 L HA 0.509 4.849 4.340 0.000 0.000 0.283 236 L C -0.673 176.130 176.870 -0.112 0.000 1.013 236 L CA -0.648 54.123 54.840 -0.114 0.000 0.816 236 L CB 1.904 43.875 42.059 -0.147 0.000 1.236 236 L HN 0.436 nan 8.230 nan 0.000 0.419 237 V N -0.235 119.581 119.914 -0.164 0.000 2.735 237 V HA 0.778 4.898 4.120 0.000 0.000 0.310 237 V C 0.220 176.181 176.094 -0.220 0.000 1.061 237 V CA -0.149 62.092 62.300 -0.098 0.000 0.913 237 V CB 1.838 33.678 31.823 0.027 0.000 1.005 237 V HN 0.749 nan 8.190 nan 0.000 0.428 238 S N 0.609 116.275 115.700 -0.057 0.000 2.629 238 S HA 0.411 4.881 4.470 0.000 0.000 0.236 238 S C -0.028 174.769 174.600 0.328 0.000 1.010 238 S CA 0.225 58.408 58.200 -0.028 0.000 0.981 238 S CB -0.510 62.658 63.200 -0.052 0.000 0.919 238 S HN 1.180 nan 8.310 nan 0.000 0.514 239 D N -0.607 120.051 120.400 0.430 0.000 2.692 239 D HA 0.641 5.281 4.640 0.000 0.000 0.303 239 D C 0.899 177.256 176.300 0.096 0.000 1.278 239 D CA -0.303 53.857 54.000 0.267 0.000 0.852 239 D CB 0.712 41.579 40.800 0.112 0.000 1.375 239 D HN -0.051 nan 8.370 nan 0.000 0.453 240 A N 0.253 123.029 122.820 -0.074 0.000 1.877 240 A HA 0.149 4.469 4.320 0.000 0.000 0.216 240 A C 2.183 179.745 177.584 -0.038 0.000 1.186 240 A CA 3.089 55.051 52.037 -0.124 0.000 0.620 240 A CB -1.448 17.478 19.000 -0.124 0.000 0.822 240 A HN 0.836 nan 8.150 nan 0.000 0.443 241 A N 0.485 123.300 122.820 -0.009 0.000 1.859 241 A HA -0.196 4.124 4.320 0.000 0.000 0.217 241 A C 2.535 180.131 177.584 0.019 0.000 1.198 241 A CA 3.017 55.055 52.037 0.003 0.000 0.629 241 A CB -1.274 17.730 19.000 0.007 0.000 0.830 241 A HN 1.097 nan 8.150 nan 0.000 0.446 242 S N -0.533 115.193 115.700 0.043 0.000 2.447 242 S HA -0.098 4.372 4.470 0.000 0.000 0.233 242 S C 1.769 176.405 174.600 0.061 0.000 1.006 242 S CA 1.305 59.533 58.200 0.047 0.000 0.957 242 S CB -0.551 62.678 63.200 0.048 0.000 0.773 242 S HN 0.471 nan 8.310 nan 0.000 0.507 243 L N 2.846 124.124 121.223 0.092 0.000 2.005 243 L HA 0.012 4.352 4.340 0.000 0.000 0.207 243 L C 1.855 178.742 176.870 0.029 0.000 1.072 243 L CA 1.893 56.790 54.840 0.095 0.000 0.744 243 L CB -1.187 40.925 42.059 0.088 0.000 0.895 243 L HN 0.130 nan 8.230 nan 0.000 0.433 244 N N -0.626 118.075 118.700 0.002 0.000 2.223 244 N HA -0.181 4.559 4.740 0.000 0.000 0.185 244 N C 2.059 177.566 175.510 -0.005 0.000 1.016 244 N CA 1.338 54.381 53.050 -0.012 0.000 0.863 244 N CB -0.508 37.967 38.487 -0.020 0.000 0.983 244 N HN 0.501 nan 8.380 nan 0.000 0.429 245 S N 0.293 115.994 115.700 0.003 0.000 2.419 245 S HA -0.037 4.433 4.470 0.000 0.000 0.233 245 S C 0.723 175.322 174.600 -0.000 0.000 1.016 245 S CA 0.124 58.326 58.200 0.002 0.000 0.974 245 S CB -0.146 63.058 63.200 0.007 0.000 0.786 245 S HN 0.018 nan 8.310 nan 0.000 0.492 246 V N 2.773 122.689 119.914 0.002 0.000 2.673 246 V HA 0.099 4.219 4.120 0.000 0.000 0.303 246 V C 1.486 177.573 176.094 -0.012 0.000 1.046 246 V CA 1.007 63.305 62.300 -0.003 0.000 1.126 246 V CB 1.016 32.839 31.823 0.001 0.000 0.934 246 V HN 0.650 nan 8.190 nan 0.000 0.487 247 T N 0.465 115.011 114.554 -0.014 0.000 2.959 247 T HA 0.267 4.617 4.350 0.000 0.000 0.254 247 T C 0.198 174.884 174.700 -0.023 0.000 1.003 247 T CA 0.096 62.186 62.100 -0.017 0.000 0.950 247 T CB 0.132 68.992 68.868 -0.012 0.000 1.090 247 T HN 0.854 nan 8.240 nan 0.000 0.503 248 E N 0.243 120.429 120.200 -0.024 0.000 2.375 248 E HA 0.681 5.031 4.350 0.000 0.000 0.280 248 E C -1.907 174.675 176.600 -0.031 0.000 0.972 248 E CA -1.580 54.802 56.400 -0.029 0.000 0.782 248 E CB 1.739 31.425 29.700 -0.023 0.000 1.229 248 E HN 0.179 nan 8.360 nan 0.000 0.439 249 A N 2.567 125.364 122.820 -0.038 0.000 2.456 249 A HA 0.692 5.012 4.320 0.000 0.000 0.288 249 A C -1.426 176.134 177.584 -0.040 0.000 1.042 249 A CA -0.653 51.361 52.037 -0.038 0.000 0.738 249 A CB 0.779 19.759 19.000 -0.034 0.000 1.266 249 A HN 0.780 nan 8.150 nan 0.000 0.407 250 N N 0.869 119.542 118.700 -0.044 0.000 3.439 250 N HA 0.268 5.008 4.740 0.000 0.000 0.313 250 N C 0.233 175.708 175.510 -0.058 0.000 1.598 250 N CA -0.675 52.353 53.050 -0.037 0.000 0.830 250 N CB 0.204 38.675 38.487 -0.027 0.000 1.849 250 N HN 0.183 nan 8.380 nan 0.000 0.598 251 Q N -0.435 119.338 119.800 -0.045 0.000 2.364 251 Q HA -0.021 4.319 4.340 0.000 0.000 0.209 251 Q C 0.831 176.777 176.000 -0.090 0.000 0.977 251 Q CA 1.383 57.148 55.803 -0.063 0.000 0.885 251 Q CB -0.120 28.600 28.738 -0.030 0.000 0.941 251 Q HN 0.556 nan 8.270 nan 0.000 0.464 252 Q N 0.036 119.792 119.800 -0.074 0.000 2.165 252 Q HA 0.070 4.410 4.340 0.000 0.000 0.197 252 Q C 0.373 176.313 176.000 -0.100 0.000 0.952 252 Q CA 0.746 56.506 55.803 -0.072 0.000 0.848 252 Q CB 0.420 29.132 28.738 -0.043 0.000 0.931 252 Q HN 0.191 nan 8.270 nan 0.000 0.470 253 K N 1.196 121.538 120.400 -0.097 0.000 2.842 253 K HA 0.383 4.703 4.320 0.000 0.000 0.176 253 K C -2.674 173.861 176.600 -0.108 0.000 1.080 253 K CA -1.565 54.663 56.287 -0.099 0.000 0.954 253 K CB 1.769 34.236 32.500 -0.055 0.000 1.203 253 K HN -0.029 nan 8.250 nan 0.000 0.611 254 P HA 0.035 nan 4.420 nan 0.000 0.271 254 P C -0.762 176.538 177.300 -0.000 0.000 1.218 254 P CA -0.581 62.433 63.100 -0.144 0.000 0.780 254 P CB 0.576 32.030 31.700 -0.410 0.000 0.901 255 L N 4.449 125.709 121.223 0.061 0.000 2.322 255 L HA 0.676 5.016 4.340 0.000 0.000 0.279 255 L C -1.186 175.743 176.870 0.098 0.000 1.036 255 L CA -0.573 54.308 54.840 0.069 0.000 0.807 255 L CB 1.021 43.093 42.059 0.022 0.000 1.226 255 L HN 0.170 nan 8.230 nan 0.000 0.433 256 L N 4.314 125.547 121.223 0.017 0.000 2.491 256 L HA 0.807 5.148 4.340 0.000 0.000 0.267 256 L C -0.577 176.134 176.870 -0.263 0.000 0.971 256 L CA 0.050 54.820 54.840 -0.117 0.000 0.857 256 L CB 1.592 43.529 42.059 -0.202 0.000 1.226 256 L HN 0.670 nan 8.230 nan 0.000 0.408 257 G N 5.293 113.887 108.800 -0.343 0.000 2.372 257 G HA2 0.638 4.598 3.960 0.000 0.000 0.323 257 G HA3 0.638 4.598 3.960 0.000 0.000 0.323 257 G C -1.326 173.037 174.900 -0.894 0.000 1.152 257 G CA -0.483 44.166 45.100 -0.752 0.000 0.906 257 G HN 0.551 nan 8.290 nan 0.000 0.460 258 L N 2.636 123.257 121.223 -1.003 0.000 2.417 258 L HA 0.323 4.663 4.340 0.000 0.000 0.259 258 L C -0.313 176.210 176.870 -0.578 0.000 1.023 258 L CA -0.589 53.866 54.840 -0.642 0.000 0.901 258 L CB 1.146 42.898 42.059 -0.512 0.000 1.227 258 L HN 0.550 nan 8.230 nan 0.000 0.454 259 F N 1.379 121.289 119.950 -0.066 0.000 2.727 259 F HA 0.525 5.052 4.527 0.000 0.000 0.302 259 F C 1.102 176.885 175.800 -0.028 0.000 1.097 259 F CA -0.292 57.681 58.000 -0.045 0.000 1.330 259 F CB 0.315 39.290 39.000 -0.041 0.000 1.084 259 F HN 0.437 nan 8.300 nan 0.000 0.578 260 A N -0.734 122.135 122.820 0.081 0.000 2.608 260 A HA 0.421 4.741 4.320 0.000 0.000 0.292 260 A C 0.027 177.635 177.584 0.039 0.000 1.066 260 A CA -0.650 51.427 52.037 0.065 0.000 0.676 260 A CB 0.437 19.485 19.000 0.081 0.000 1.277 260 A HN -0.078 nan 8.150 nan 0.000 0.413 261 D N 0.320 120.746 120.400 0.044 0.000 2.117 261 D HA 0.084 4.725 4.640 0.000 0.000 0.198 261 D C 1.433 177.779 176.300 0.078 0.000 0.982 261 D CA 2.420 56.451 54.000 0.053 0.000 0.828 261 D CB 0.100 40.928 40.800 0.047 0.000 0.967 261 D HN 0.702 nan 8.370 nan 0.000 0.464 262 G N -0.584 108.262 108.800 0.077 0.000 3.414 262 G HA2 0.215 4.175 3.960 0.000 0.000 0.196 262 G HA3 0.215 4.175 3.960 0.000 0.000 0.196 262 G C -0.277 174.676 174.900 0.089 0.000 1.486 262 G CA -0.451 44.708 45.100 0.098 0.000 0.811 262 G HN 0.119 nan 8.290 nan 0.000 0.704 263 N N 0.160 118.906 118.700 0.078 0.000 2.513 263 N HA 0.432 5.172 4.740 0.000 0.000 0.274 263 N C 0.002 175.540 175.510 0.046 0.000 1.189 263 N CA -0.152 52.931 53.050 0.054 0.000 0.975 263 N CB 1.233 39.742 38.487 0.036 0.000 1.157 263 N HN 0.242 nan 8.380 nan 0.000 0.465 264 M N 1.782 121.406 119.600 0.040 0.000 2.238 264 M HA 0.191 4.671 4.480 0.000 0.000 0.347 264 M C -2.022 174.287 176.300 0.015 0.000 1.173 264 M CA -1.336 53.986 55.300 0.037 0.000 1.147 264 M CB 0.212 32.832 32.600 0.033 0.000 1.547 264 M HN 0.295 nan 8.290 nan 0.000 0.455 265 P HA 0.046 nan 4.420 nan 0.000 0.267 265 P C -0.791 176.508 177.300 -0.002 0.000 1.200 265 P CA -0.485 62.623 63.100 0.012 0.000 0.772 265 P CB 0.108 31.819 31.700 0.019 0.000 0.855 266 V N 1.264 121.178 119.914 -0.001 0.000 3.051 266 V HA 0.224 4.344 4.120 0.000 0.000 0.306 266 V C 1.392 177.491 176.094 0.007 0.000 1.083 266 V CA -0.190 62.098 62.300 -0.020 0.000 1.104 266 V CB 0.531 32.342 31.823 -0.021 0.000 1.027 266 V HN 0.447 nan 8.190 nan 0.000 0.483 267 R N 0.710 121.195 120.500 -0.025 0.000 2.161 267 R HA 0.136 4.476 4.340 0.000 0.000 0.213 267 R C -0.300 176.205 176.300 0.341 0.000 1.055 267 R CA 0.671 56.813 56.100 0.070 0.000 0.996 267 R CB 0.097 30.377 30.300 -0.034 0.000 0.901 267 R HN 0.705 nan 8.270 nan 0.000 0.456 268 W N 0.558 121.845 121.300 -0.022 0.000 2.706 268 W HA 0.451 5.111 4.660 0.000 0.000 0.346 268 W C -0.580 175.924 176.519 -0.025 0.000 1.071 268 W CA -1.576 55.756 57.345 -0.021 0.000 1.206 268 W CB 0.574 30.014 29.460 -0.033 0.000 1.413 268 W HN -0.197 nan 8.180 nan 0.000 0.542 269 L N 1.933 123.287 121.223 0.218 0.000 2.334 269 L HA 0.943 5.283 4.340 0.000 0.000 0.276 269 L C 0.062 176.978 176.870 0.077 0.000 1.014 269 L CA -0.122 54.783 54.840 0.109 0.000 0.815 269 L CB 1.621 43.716 42.059 0.060 0.000 1.268 269 L HN 0.495 nan 8.230 nan 0.000 0.428 270 G N 3.382 112.217 108.800 0.058 0.000 2.667 270 G HA2 0.528 4.488 3.960 0.000 0.000 0.294 270 G HA3 0.528 4.488 3.960 0.000 0.000 0.294 270 G C -3.246 171.671 174.900 0.028 0.000 1.467 270 G CA -0.852 44.271 45.100 0.038 0.000 0.852 270 G HN 0.413 nan 8.290 nan 0.000 0.521 271 P HA 0.241 nan 4.420 nan 0.000 0.273 271 P C -0.274 177.032 177.300 0.010 0.000 1.250 271 P CA -0.384 62.727 63.100 0.018 0.000 0.793 271 P CB 0.673 32.387 31.700 0.024 0.000 1.011 272 K N 1.057 121.457 120.400 -0.001 0.000 2.218 272 K HA 0.505 4.825 4.320 0.000 0.000 0.276 272 K C -0.251 176.347 176.600 -0.004 0.000 1.022 272 K CA -0.634 55.636 56.287 -0.027 0.000 0.946 272 K CB 0.442 32.923 32.500 -0.032 0.000 1.000 272 K HN 0.520 nan 8.250 nan 0.000 0.468 273 A N 2.574 125.383 122.820 -0.019 0.000 2.520 273 A HA 0.185 4.505 4.320 0.000 0.000 0.235 273 A C 0.050 177.670 177.584 0.061 0.000 1.065 273 A CA 0.293 52.364 52.037 0.055 0.000 0.764 273 A CB -0.062 19.008 19.000 0.117 0.000 1.002 273 A HN 0.862 nan 8.150 nan 0.000 0.502 274 T N -1.017 113.595 114.554 0.097 0.000 2.887 274 T HA 0.496 4.846 4.350 0.000 0.000 0.292 274 T C -0.558 174.240 174.700 0.163 0.000 1.087 274 T CA -0.578 61.590 62.100 0.112 0.000 1.009 274 T CB 0.750 69.673 68.868 0.093 0.000 1.203 274 T HN 0.639 nan 8.240 nan 0.000 0.518 275 Y N 1.915 122.220 120.300 0.010 0.000 2.569 275 Y HA 0.155 4.705 4.550 0.000 0.000 0.332 275 Y C 1.303 177.215 175.900 0.020 0.000 1.120 275 Y CA 0.387 58.456 58.100 -0.051 0.000 1.416 275 Y CB -1.080 37.292 38.460 -0.147 0.000 1.210 275 Y HN 1.020 nan 8.280 nan 0.000 0.528 276 H N 1.840 120.711 119.070 -0.331 0.000 2.899 276 H HA -0.216 4.340 4.556 0.000 0.000 0.282 276 H C 1.468 176.732 175.328 -0.107 0.000 1.198 276 H CA 0.065 55.931 56.048 -0.303 0.000 1.140 276 H CB -1.081 28.416 29.762 -0.442 0.000 1.317 276 H HN 0.935 nan 8.280 nan 0.000 0.375 277 G N 1.069 109.919 108.800 0.084 0.000 2.443 277 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 277 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 277 G C 1.632 176.565 174.900 0.055 0.000 1.131 277 G CA 0.849 45.993 45.100 0.073 0.000 0.775 277 G HN 0.675 nan 8.290 nan 0.000 0.547 278 N N 0.666 119.395 118.700 0.050 0.000 2.409 278 N HA 0.011 4.751 4.740 0.000 0.000 0.179 278 N C 1.899 177.412 175.510 0.005 0.000 1.032 278 N CA 0.669 53.739 53.050 0.032 0.000 0.898 278 N CB -0.128 38.379 38.487 0.033 0.000 0.971 278 N HN 0.428 nan 8.380 nan 0.000 0.441 279 I N 0.611 121.171 120.570 -0.017 0.000 2.685 279 I HA -0.041 4.129 4.170 0.000 0.000 0.251 279 I C 1.079 177.179 176.117 -0.029 0.000 1.102 279 I CA 0.661 61.930 61.300 -0.052 0.000 1.442 279 I CB -0.031 37.882 38.000 -0.144 0.000 1.194 279 I HN -0.139 nan 8.210 nan 0.000 0.448 280 D N 1.122 121.517 120.400 -0.008 0.000 2.323 280 D HA 0.052 4.692 4.640 0.000 0.000 0.209 280 D C 0.440 176.752 176.300 0.020 0.000 0.973 280 D CA 0.879 54.885 54.000 0.010 0.000 0.874 280 D CB 0.202 41.021 40.800 0.031 0.000 0.930 280 D HN 0.256 nan 8.370 nan 0.000 0.521 281 K N 1.297 121.712 120.400 0.025 0.000 2.259 281 K HA 0.359 4.679 4.320 0.000 0.000 0.252 281 K C -2.487 174.129 176.600 0.026 0.000 0.936 281 K CA -1.797 54.507 56.287 0.029 0.000 0.810 281 K CB 2.358 34.880 32.500 0.038 0.000 1.143 281 K HN -0.121 nan 8.250 nan 0.000 0.427 282 P HA -0.013 nan 4.420 nan 0.000 0.269 282 P C -0.701 176.619 177.300 0.032 0.000 1.215 282 P CA -0.265 62.849 63.100 0.023 0.000 0.780 282 P CB 0.558 32.269 31.700 0.019 0.000 0.898 283 A N 2.099 124.940 122.820 0.034 0.000 2.498 283 A HA 0.333 4.653 4.320 0.000 0.000 0.239 283 A C 0.475 178.090 177.584 0.052 0.000 1.068 283 A CA -0.230 51.836 52.037 0.048 0.000 0.766 283 A CB -0.230 18.797 19.000 0.045 0.000 1.003 283 A HN 0.514 nan 8.150 nan 0.000 0.497 284 V N 1.042 120.998 119.914 0.071 0.000 2.850 284 V HA 0.890 5.010 4.120 0.000 0.000 0.315 284 V C -0.124 176.033 176.094 0.105 0.000 1.064 284 V CA -0.218 62.123 62.300 0.068 0.000 0.979 284 V CB 1.990 33.845 31.823 0.054 0.000 1.039 284 V HN 0.848 nan 8.190 nan 0.000 0.452 285 T N 3.858 118.458 114.554 0.076 0.000 2.840 285 T HA 0.424 4.774 4.350 0.000 0.000 0.287 285 T C -0.238 174.475 174.700 0.021 0.000 0.991 285 T CA -0.229 61.931 62.100 0.100 0.000 0.964 285 T CB 0.712 69.603 68.868 0.039 0.000 0.954 285 T HN 1.066 nan 8.240 nan 0.000 0.438 286 c N 3.509 122.105 118.600 -0.007 0.000 2.689 286 c HA 0.648 5.218 4.570 0.000 0.000 0.409 286 c C 1.390 175.305 174.090 -0.293 0.000 1.293 286 c CA -0.554 55.676 56.329 -0.166 0.000 2.136 286 c CB -0.551 41.792 42.510 -0.278 0.000 2.719 286 c HN 1.025 nan 8.230 nan 0.000 0.644 287 T N -0.706 113.696 114.554 -0.252 0.000 2.883 287 T HA 0.594 4.944 4.350 0.000 0.000 0.296 287 T C -3.236 171.350 174.700 -0.190 0.000 1.117 287 T CA -1.703 60.257 62.100 -0.233 0.000 1.006 287 T CB 1.532 70.339 68.868 -0.102 0.000 1.191 287 T HN 0.321 nan 8.240 nan 0.000 0.508 288 P HA 0.287 nan 4.420 nan 0.000 0.272 288 P C -0.698 176.637 177.300 0.059 0.000 1.223 288 P CA -0.418 62.693 63.100 0.019 0.000 0.784 288 P CB 0.295 32.007 31.700 0.019 0.000 0.923 289 N N 3.194 121.963 118.700 0.115 0.000 2.401 289 N HA 0.081 4.821 4.740 0.000 0.000 0.255 289 N C -1.429 174.112 175.510 0.052 0.000 1.110 289 N CA -1.996 51.104 53.050 0.083 0.000 0.949 289 N CB 0.075 38.618 38.487 0.094 0.000 1.110 289 N HN 0.235 nan 8.380 nan 0.000 0.490 290 P HA -0.088 nan 4.420 nan 0.000 0.233 290 P C 0.311 177.624 177.300 0.023 0.000 1.167 290 P CA 0.856 63.970 63.100 0.024 0.000 0.770 290 P CB 0.535 32.245 31.700 0.017 0.000 0.837 291 Q N -0.375 119.441 119.800 0.026 0.000 2.331 291 Q HA -0.001 4.339 4.340 0.000 0.000 0.203 291 Q C 1.335 177.349 176.000 0.023 0.000 0.944 291 Q CA 0.427 56.244 55.803 0.023 0.000 0.892 291 Q CB -0.145 28.607 28.738 0.024 0.000 0.983 291 Q HN 0.348 nan 8.270 nan 0.000 0.482 292 R N 2.057 122.573 120.500 0.026 0.000 2.298 292 R HA 0.113 4.453 4.340 0.000 0.000 0.310 292 R C -0.236 176.074 176.300 0.016 0.000 1.068 292 R CA -0.061 56.052 56.100 0.022 0.000 0.957 292 R CB 0.468 30.784 30.300 0.026 0.000 1.003 292 R HN 0.079 nan 8.270 nan 0.000 0.454 293 N N 2.091 120.797 118.700 0.009 0.000 2.493 293 N HA -0.001 4.739 4.740 0.000 0.000 0.275 293 N C -0.232 175.273 175.510 -0.008 0.000 1.186 293 N CA -0.344 52.708 53.050 0.004 0.000 0.978 293 N CB 1.191 39.683 38.487 0.007 0.000 1.184 293 N HN 0.572 nan 8.380 nan 0.000 0.487 294 D N -0.217 120.177 120.400 -0.009 0.000 2.347 294 D HA -0.067 4.573 4.640 0.000 0.000 0.215 294 D C 1.586 177.866 176.300 -0.033 0.000 0.976 294 D CA 0.829 54.817 54.000 -0.019 0.000 0.884 294 D CB 0.069 40.862 40.800 -0.012 0.000 0.915 294 D HN 0.487 nan 8.370 nan 0.000 0.526 295 S N -0.540 115.146 115.700 -0.024 0.000 2.461 295 S HA 0.000 4.470 4.470 0.000 0.000 0.228 295 S C 1.105 175.672 174.600 -0.055 0.000 1.005 295 S CA -0.160 58.025 58.200 -0.025 0.000 0.942 295 S CB -0.085 63.117 63.200 0.003 0.000 0.776 295 S HN -0.066 nan 8.310 nan 0.000 0.514 296 V N 4.684 124.562 119.914 -0.060 0.000 2.439 296 V HA 0.280 4.400 4.120 0.000 0.000 0.271 296 V C -2.200 173.768 176.094 -0.210 0.000 1.040 296 V CA -1.748 60.487 62.300 -0.109 0.000 1.002 296 V CB 0.238 32.034 31.823 -0.046 0.000 1.000 296 V HN 0.223 nan 8.190 nan 0.000 0.477 297 P HA 0.186 nan 4.420 nan 0.000 0.270 297 P C 0.122 177.261 177.300 -0.267 0.000 1.223 297 P CA -0.057 62.805 63.100 -0.396 0.000 0.785 297 P CB 0.360 31.646 31.700 -0.691 0.000 0.923 298 T N -1.049 113.391 114.554 -0.191 0.000 2.927 298 T HA 0.225 4.575 4.350 0.000 0.000 0.281 298 T C 0.977 175.594 174.700 -0.138 0.000 0.998 298 T CA -0.677 61.341 62.100 -0.136 0.000 1.019 298 T CB 0.424 69.233 68.868 -0.098 0.000 1.061 298 T HN 0.138 nan 8.240 nan 0.000 0.518 299 L N 1.453 122.606 121.223 -0.116 0.000 2.079 299 L HA 0.081 4.421 4.340 0.000 0.000 0.210 299 L C 2.680 179.488 176.870 -0.103 0.000 1.081 299 L CA 2.354 57.131 54.840 -0.106 0.000 0.752 299 L CB -1.419 40.576 42.059 -0.106 0.000 0.896 299 L HN 0.940 nan 8.230 nan 0.000 0.433 300 A N -1.429 121.331 122.820 -0.100 0.000 1.930 300 A HA -0.222 4.098 4.320 0.000 0.000 0.217 300 A C 2.194 179.725 177.584 -0.088 0.000 1.175 300 A CA 1.594 53.578 52.037 -0.088 0.000 0.627 300 A CB -0.473 18.482 19.000 -0.076 0.000 0.815 300 A HN 0.633 nan 8.150 nan 0.000 0.443 301 Q N -0.944 118.796 119.800 -0.100 0.000 2.050 301 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 301 Q C 2.227 178.160 176.000 -0.112 0.000 0.980 301 Q CA 1.730 57.469 55.803 -0.107 0.000 0.840 301 Q CB -0.264 28.394 28.738 -0.133 0.000 0.898 301 Q HN 0.715 nan 8.270 nan 0.000 0.424 302 M N -0.336 119.190 119.600 -0.124 0.000 2.132 302 M HA -0.140 4.340 4.480 0.000 0.000 0.263 302 M C 2.191 178.442 176.300 -0.082 0.000 1.065 302 M CA 1.383 56.626 55.300 -0.094 0.000 1.122 302 M CB -0.352 32.204 32.600 -0.075 0.000 1.365 302 M HN 0.163 nan 8.290 nan 0.000 0.411 303 T N -0.158 114.342 114.554 -0.090 0.000 2.746 303 T HA -0.181 4.169 4.350 0.000 0.000 0.267 303 T C 1.333 175.965 174.700 -0.113 0.000 1.039 303 T CA 1.837 63.878 62.100 -0.098 0.000 1.142 303 T CB -0.384 68.429 68.868 -0.091 0.000 0.866 303 T HN 0.385 nan 8.240 nan 0.000 0.444 304 D N 0.476 120.818 120.400 -0.096 0.000 2.097 304 D HA -0.063 4.577 4.640 0.000 0.000 0.197 304 D C 2.178 178.412 176.300 -0.110 0.000 0.984 304 D CA 0.919 54.864 54.000 -0.092 0.000 0.826 304 D CB -0.064 40.698 40.800 -0.063 0.000 0.973 304 D HN 0.055 nan 8.370 nan 0.000 0.460 305 K N 0.521 120.863 120.400 -0.097 0.000 2.026 305 K HA 0.001 4.321 4.320 0.000 0.000 0.208 305 K C 1.823 178.347 176.600 -0.128 0.000 1.048 305 K CA 1.538 57.770 56.287 -0.092 0.000 0.929 305 K CB -0.804 31.658 32.500 -0.063 0.000 0.713 305 K HN 0.116 nan 8.250 nan 0.000 0.439 306 A N 0.805 123.541 122.820 -0.140 0.000 1.883 306 A HA -0.143 4.177 4.320 0.000 0.000 0.217 306 A C 2.298 179.681 177.584 -0.336 0.000 1.186 306 A CA 1.891 53.816 52.037 -0.188 0.000 0.624 306 A CB -0.762 18.146 19.000 -0.153 0.000 0.822 306 A HN 0.355 nan 8.150 nan 0.000 0.444 307 I N -0.603 119.746 120.570 -0.368 0.000 2.264 307 I HA -0.270 3.900 4.170 0.000 0.000 0.248 307 I C 2.610 178.421 176.117 -0.511 0.000 1.111 307 I CA 1.810 62.756 61.300 -0.591 0.000 1.382 307 I CB -0.407 37.295 38.000 -0.496 0.000 1.060 307 I HN 0.567 nan 8.210 nan 0.000 0.418 308 E N 1.515 121.546 120.200 -0.282 0.000 2.051 308 E HA -0.215 4.135 4.350 0.000 0.000 0.192 308 E C 2.380 178.869 176.600 -0.185 0.000 0.991 308 E CA 1.274 57.570 56.400 -0.174 0.000 0.799 308 E CB -0.003 29.637 29.700 -0.100 0.000 0.748 308 E HN 0.469 nan 8.360 nan 0.000 0.449 309 L N 0.324 121.428 121.223 -0.198 0.000 2.093 309 L HA -0.170 4.170 4.340 0.000 0.000 0.208 309 L C 2.476 179.209 176.870 -0.228 0.000 1.085 309 L CA 0.350 55.090 54.840 -0.167 0.000 0.755 309 L CB -0.275 41.706 42.059 -0.131 0.000 0.904 309 L HN 0.216 nan 8.230 nan 0.000 0.435 310 L N -0.205 120.772 121.223 -0.410 0.000 2.179 310 L HA -0.084 4.256 4.340 0.000 0.000 0.208 310 L C 2.776 179.325 176.870 -0.535 0.000 1.096 310 L CA 1.685 56.197 54.840 -0.546 0.000 0.779 310 L CB -1.053 40.417 42.059 -0.981 0.000 0.922 310 L HN 0.318 nan 8.230 nan 0.000 0.443 311 S N -1.493 113.880 115.700 -0.546 0.000 2.547 311 S HA -0.100 4.370 4.470 0.000 0.000 0.235 311 S C 1.676 176.298 174.600 0.037 0.000 0.980 311 S CA 0.399 58.523 58.200 -0.126 0.000 0.941 311 S CB -0.302 62.895 63.200 -0.005 0.000 0.763 311 S HN 0.351 nan 8.310 nan 0.000 0.532 312 K N 1.721 122.102 120.400 -0.031 0.000 2.296 312 K HA 0.113 4.433 4.320 0.000 0.000 0.200 312 K C 0.717 177.341 176.600 0.039 0.000 1.048 312 K CA 0.045 56.338 56.287 0.009 0.000 0.966 312 K CB -0.544 31.945 32.500 -0.018 0.000 0.754 312 K HN 0.456 nan 8.250 nan 0.000 0.466 313 N N 2.061 120.793 118.700 0.053 0.000 2.518 313 N HA -0.065 4.675 4.740 0.000 0.000 0.266 313 N C 0.561 176.139 175.510 0.114 0.000 1.196 313 N CA 0.367 53.466 53.050 0.082 0.000 0.947 313 N CB 1.170 39.720 38.487 0.105 0.000 1.098 313 N HN -0.016 nan 8.380 nan 0.000 0.450 314 E N 2.782 123.034 120.200 0.086 0.000 2.250 314 E HA -0.023 4.327 4.350 0.000 0.000 0.192 314 E C 0.892 177.540 176.600 0.081 0.000 0.986 314 E CA 0.803 57.252 56.400 0.081 0.000 0.849 314 E CB 0.256 29.990 29.700 0.057 0.000 0.797 314 E HN 0.521 nan 8.360 nan 0.000 0.482 315 K N -0.145 120.303 120.400 0.080 0.000 2.217 315 K HA 0.066 4.386 4.320 0.000 0.000 0.202 315 K C 0.876 177.525 176.600 0.082 0.000 1.051 315 K CA 0.727 57.054 56.287 0.068 0.000 0.952 315 K CB 0.327 32.863 32.500 0.060 0.000 0.736 315 K HN 0.214 nan 8.250 nan 0.000 0.453 316 G N -0.515 108.364 108.800 0.132 0.000 2.331 316 G HA2 0.119 4.079 3.960 0.000 0.000 0.479 316 G HA3 0.119 4.079 3.960 0.000 0.000 0.479 316 G C -1.386 173.672 174.900 0.264 0.000 1.262 316 G CA -0.587 44.610 45.100 0.162 0.000 1.029 316 G HN 0.227 nan 8.290 nan 0.000 0.487 317 F N -2.165 117.826 119.950 0.068 0.000 2.668 317 F HA 0.849 5.376 4.527 0.000 0.000 0.309 317 F C -1.350 174.509 175.800 0.098 0.000 1.117 317 F CA -1.804 56.234 58.000 0.064 0.000 0.951 317 F CB 1.718 40.719 39.000 0.000 0.000 1.323 317 F HN 0.996 nan 8.300 nan 0.000 0.451 318 F N 4.120 124.163 119.950 0.154 0.000 2.493 318 F HA 0.812 5.339 4.527 0.000 0.000 0.329 318 F C -2.130 173.787 175.800 0.194 0.000 1.126 318 F CA -1.208 56.825 58.000 0.056 0.000 0.937 318 F CB 1.755 40.775 39.000 0.033 0.000 1.146 318 F HN 0.744 nan 8.300 nan 0.000 0.442 319 L N 5.914 126.667 121.223 -0.782 0.000 2.408 319 L HA 0.543 4.883 4.340 0.000 0.000 0.268 319 L C -1.541 174.854 176.870 -0.792 0.000 0.986 319 L CA -0.280 54.235 54.840 -0.541 0.000 0.820 319 L CB 2.074 44.081 42.059 -0.086 0.000 1.303 319 L HN 0.777 nan 8.230 nan 0.000 0.411 320 Q N 3.693 123.208 119.800 -0.476 0.000 2.330 320 Q HA 0.738 5.078 4.340 0.000 0.000 0.269 320 Q C -2.032 173.906 176.000 -0.104 0.000 1.022 320 Q CA -0.751 54.908 55.803 -0.240 0.000 0.796 320 Q CB 2.115 30.881 28.738 0.047 0.000 1.271 320 Q HN 0.627 nan 8.270 nan 0.000 0.450 321 V N 3.455 123.306 119.914 -0.106 0.000 2.555 321 V HA 0.476 4.596 4.120 0.000 0.000 0.302 321 V C -0.681 175.372 176.094 -0.070 0.000 1.038 321 V CA -0.687 61.565 62.300 -0.080 0.000 0.887 321 V CB 1.722 33.485 31.823 -0.100 0.000 0.991 321 V HN 0.825 nan 8.190 nan 0.000 0.434 322 E N 2.658 122.830 120.200 -0.045 0.000 2.218 322 E HA 0.518 4.868 4.350 0.000 0.000 0.263 322 E C -0.144 176.415 176.600 -0.068 0.000 0.879 322 E CA -0.602 55.771 56.400 -0.045 0.000 0.762 322 E CB 1.957 31.663 29.700 0.010 0.000 1.166 322 E HN 0.867 nan 8.360 nan 0.000 0.415 323 G N 3.140 111.882 108.800 -0.097 0.000 2.807 323 G HA2 0.359 4.319 3.960 0.000 0.000 0.316 323 G HA3 0.359 4.319 3.960 0.000 0.000 0.316 323 G C 0.734 175.575 174.900 -0.098 0.000 0.900 323 G CA 0.312 45.344 45.100 -0.113 0.000 1.499 323 G HN 0.571 nan 8.290 nan 0.000 0.484 324 A N 2.268 125.037 122.820 -0.085 0.000 1.877 324 A HA -0.025 4.295 4.320 0.000 0.000 0.216 324 A C 2.466 180.005 177.584 -0.076 0.000 1.186 324 A CA 1.885 53.868 52.037 -0.089 0.000 0.620 324 A CB -0.245 18.679 19.000 -0.127 0.000 0.822 324 A HN 0.498 nan 8.150 nan 0.000 0.443 325 S N -0.148 115.506 115.700 -0.076 0.000 2.603 325 S HA 0.077 4.547 4.470 0.000 0.000 0.229 325 S C 1.449 176.014 174.600 -0.059 0.000 0.972 325 S CA 0.474 58.642 58.200 -0.054 0.000 0.935 325 S CB -0.523 62.644 63.200 -0.054 0.000 0.769 325 S HN 0.525 nan 8.310 nan 0.000 0.536 326 I N 1.459 121.980 120.570 -0.081 0.000 2.179 326 I HA -0.220 3.950 4.170 0.000 0.000 0.242 326 I C 2.397 178.475 176.117 -0.066 0.000 1.088 326 I CA 1.484 62.727 61.300 -0.096 0.000 1.357 326 I CB -0.374 37.558 38.000 -0.113 0.000 1.051 326 I HN 0.254 nan 8.210 nan 0.000 0.409 327 D N 1.136 121.537 120.400 0.002 0.000 2.084 327 D HA -0.201 4.439 4.640 0.000 0.000 0.194 327 D C 2.177 178.582 176.300 0.175 0.000 0.990 327 D CA 1.577 55.655 54.000 0.131 0.000 0.826 327 D CB 0.088 41.048 40.800 0.268 0.000 0.971 327 D HN 0.129 nan 8.370 nan 0.000 0.453 328 K N -0.465 120.041 120.400 0.177 0.000 2.063 328 K HA -0.160 4.160 4.320 0.000 0.000 0.208 328 K C 2.235 178.898 176.600 0.104 0.000 1.048 328 K CA 1.108 57.512 56.287 0.196 0.000 0.928 328 K CB -0.067 32.493 32.500 0.100 0.000 0.713 328 K HN 0.264 nan 8.250 nan 0.000 0.442 329 Q N 0.256 120.059 119.800 0.005 0.000 2.311 329 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 329 Q C 1.483 177.417 176.000 -0.111 0.000 0.954 329 Q CA 1.012 56.788 55.803 -0.045 0.000 0.885 329 Q CB -0.265 28.441 28.738 -0.054 0.000 0.963 329 Q HN 0.412 nan 8.270 nan 0.000 0.471 330 N N -0.368 118.224 118.700 -0.180 0.000 2.216 330 N HA -0.134 4.606 4.740 0.000 0.000 0.183 330 N C 1.698 177.008 175.510 -0.333 0.000 1.017 330 N CA 0.489 53.352 53.050 -0.312 0.000 0.861 330 N CB 0.170 38.191 38.487 -0.777 0.000 0.986 330 N HN 0.226 nan 8.380 nan 0.000 0.428 331 H N -0.320 118.666 119.070 -0.140 0.000 2.389 331 H HA 0.022 4.578 4.556 0.000 0.000 0.299 331 H C 1.582 176.890 175.328 -0.034 0.000 1.081 331 H CA 1.366 57.458 56.048 0.073 0.000 1.345 331 H CB -0.100 29.765 29.762 0.172 0.000 1.393 331 H HN 0.307 nan 8.280 nan 0.000 0.520 332 A N 0.315 123.149 122.820 0.023 0.000 2.238 332 A HA 0.380 4.700 4.320 0.000 0.000 0.208 332 A C 1.492 178.937 177.584 -0.232 0.000 1.177 332 A CA 0.785 52.784 52.037 -0.062 0.000 0.804 332 A CB -0.240 18.740 19.000 -0.033 0.000 0.823 332 A HN 0.410 nan 8.150 nan 0.000 0.482 333 A N -0.643 121.874 122.820 -0.506 0.000 2.739 333 A HA -0.230 4.090 4.320 0.000 0.000 0.296 333 A C 0.128 177.330 177.584 -0.636 0.000 1.488 333 A CA 1.114 52.483 52.037 -1.114 0.000 0.746 333 A CB -2.544 16.034 19.000 -0.702 0.000 1.047 333 A HN 0.781 nan 8.150 nan 0.000 0.477 334 N N -0.512 117.962 118.700 -0.377 0.000 2.776 334 N HA 0.538 5.278 4.740 0.000 0.000 0.245 334 N C -1.572 173.921 175.510 -0.028 0.000 1.121 334 N CA -1.935 51.034 53.050 -0.136 0.000 0.852 334 N CB 1.115 39.555 38.487 -0.079 0.000 1.142 334 N HN 0.069 nan 8.380 nan 0.000 0.514 335 P HA -0.209 nan 4.420 nan 0.000 0.215 335 P C 0.883 178.196 177.300 0.021 0.000 1.163 335 P CA 1.062 64.231 63.100 0.114 0.000 0.894 335 P CB 0.244 32.022 31.700 0.131 0.000 0.791 336 c N -1.096 117.518 118.600 0.024 0.000 2.413 336 c HA -0.063 4.507 4.570 0.000 0.000 0.276 336 c C 2.980 177.138 174.090 0.112 0.000 1.236 336 c CA 1.655 58.043 56.329 0.098 0.000 1.735 336 c CB -2.054 40.529 42.510 0.122 0.000 2.031 336 c HN 0.320 nan 8.230 nan 0.000 0.474 337 G N -1.005 107.823 108.800 0.047 0.000 2.422 337 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 337 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 337 G C 1.599 176.439 174.900 -0.099 0.000 1.146 337 G CA 0.931 46.026 45.100 -0.008 0.000 0.769 337 G HN 0.692 nan 8.290 nan 0.000 0.547 338 Q N -0.326 119.427 119.800 -0.079 0.000 2.083 338 Q HA 0.025 4.365 4.340 0.000 0.000 0.198 338 Q C 2.535 178.434 176.000 -0.167 0.000 0.969 338 Q CA 0.795 56.538 55.803 -0.099 0.000 0.838 338 Q CB -0.128 28.596 28.738 -0.023 0.000 0.900 338 Q HN 0.566 nan 8.270 nan 0.000 0.436 339 I N -0.040 120.419 120.570 -0.185 0.000 2.286 339 I HA -0.121 4.049 4.170 0.000 0.000 0.245 339 I C 2.330 178.053 176.117 -0.656 0.000 1.104 339 I CA 0.925 62.067 61.300 -0.262 0.000 1.397 339 I CB -0.529 37.390 38.000 -0.136 0.000 1.072 339 I HN 0.304 nan 8.210 nan 0.000 0.417 340 G N 0.704 108.877 108.800 -1.045 0.000 2.469 340 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 340 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 340 G C 1.515 175.913 174.900 -0.836 0.000 1.150 340 G CA 0.677 44.749 45.100 -1.713 0.000 0.763 340 G HN 0.286 nan 8.290 nan 0.000 0.561 341 E N 0.374 120.274 120.200 -0.500 0.000 2.204 341 E HA -0.053 4.297 4.350 0.000 0.000 0.194 341 E C 2.663 179.075 176.600 -0.313 0.000 0.989 341 E CA 1.119 57.322 56.400 -0.327 0.000 0.824 341 E CB -0.565 29.004 29.700 -0.219 0.000 0.756 341 E HN 0.381 nan 8.360 nan 0.000 0.477 342 T N 0.680 115.032 114.554 -0.337 0.000 2.942 342 T HA -0.021 4.329 4.350 0.000 0.000 0.265 342 T C 2.143 176.580 174.700 -0.439 0.000 1.062 342 T CA 0.595 62.491 62.100 -0.340 0.000 1.139 342 T CB -0.011 68.694 68.868 -0.272 0.000 0.883 342 T HN -0.037 nan 8.240 nan 0.000 0.468 343 V N 2.014 121.688 119.914 -0.401 0.000 2.358 343 V HA -0.156 3.964 4.120 0.000 0.000 0.246 343 V C 2.444 178.378 176.094 -0.266 0.000 1.047 343 V CA 1.892 64.014 62.300 -0.296 0.000 1.035 343 V CB -0.567 31.125 31.823 -0.218 0.000 0.658 343 V HN 0.456 nan 8.190 nan 0.000 0.452 344 D N 0.018 120.245 120.400 -0.288 0.000 2.123 344 D HA -0.207 4.433 4.640 0.000 0.000 0.196 344 D C 1.938 178.116 176.300 -0.203 0.000 0.992 344 D CA 1.491 55.362 54.000 -0.214 0.000 0.833 344 D CB -0.158 40.509 40.800 -0.222 0.000 0.954 344 D HN 0.309 nan 8.370 nan 0.000 0.455 345 L N 0.391 121.467 121.223 -0.245 0.000 2.093 345 L HA -0.040 4.300 4.340 0.000 0.000 0.208 345 L C 1.692 178.410 176.870 -0.253 0.000 1.085 345 L CA 1.960 56.660 54.840 -0.232 0.000 0.755 345 L CB -0.895 41.017 42.059 -0.245 0.000 0.904 345 L HN 0.021 nan 8.230 nan 0.000 0.435 346 D N -0.659 119.537 120.400 -0.340 0.000 2.149 346 D HA -0.236 4.404 4.640 0.000 0.000 0.198 346 D C 1.928 178.111 176.300 -0.195 0.000 0.990 346 D CA 1.570 55.363 54.000 -0.345 0.000 0.839 346 D CB 0.030 40.522 40.800 -0.513 0.000 0.948 346 D HN 0.563 nan 8.370 nan 0.000 0.460 347 E N -0.114 119.993 120.200 -0.155 0.000 2.051 347 E HA -0.170 4.180 4.350 0.000 0.000 0.192 347 E C 2.208 178.750 176.600 -0.097 0.000 0.991 347 E CA 1.005 57.345 56.400 -0.100 0.000 0.799 347 E CB -0.224 29.428 29.700 -0.080 0.000 0.748 347 E HN 0.391 nan 8.360 nan 0.000 0.449 348 A N 0.957 123.708 122.820 -0.115 0.000 1.940 348 A HA -0.151 4.169 4.320 0.000 0.000 0.219 348 A C 2.466 179.994 177.584 -0.094 0.000 1.176 348 A CA 1.200 53.176 52.037 -0.102 0.000 0.631 348 A CB -0.541 18.390 19.000 -0.114 0.000 0.814 348 A HN 0.124 nan 8.150 nan 0.000 0.446 349 V N -0.335 119.510 119.914 -0.115 0.000 2.548 349 V HA -0.269 3.851 4.120 0.000 0.000 0.249 349 V C 2.544 178.592 176.094 -0.076 0.000 1.055 349 V CA 2.015 64.254 62.300 -0.102 0.000 1.065 349 V CB -0.854 30.890 31.823 -0.133 0.000 0.681 349 V HN 0.622 nan 8.190 nan 0.000 0.462 350 Q N -0.448 119.305 119.800 -0.079 0.000 2.079 350 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 350 Q C 2.605 178.588 176.000 -0.029 0.000 0.974 350 Q CA 1.177 56.946 55.803 -0.058 0.000 0.840 350 Q CB -0.170 28.535 28.738 -0.056 0.000 0.898 350 Q HN 0.478 nan 8.270 nan 0.000 0.430 351 R N 0.413 120.898 120.500 -0.026 0.000 2.083 351 R HA -0.133 4.207 4.340 0.000 0.000 0.237 351 R C 2.156 178.484 176.300 0.046 0.000 1.137 351 R CA 1.479 57.579 56.100 0.001 0.000 0.951 351 R CB -1.077 29.208 30.300 -0.024 0.000 0.851 351 R HN 0.286 nan 8.270 nan 0.000 0.434 352 A N 1.194 124.031 122.820 0.028 0.000 1.883 352 A HA -0.146 4.174 4.320 0.000 0.000 0.217 352 A C 2.231 179.900 177.584 0.141 0.000 1.186 352 A CA 1.153 53.240 52.037 0.083 0.000 0.624 352 A CB -0.527 18.489 19.000 0.026 0.000 0.822 352 A HN 0.133 nan 8.150 nan 0.000 0.444 353 L N 0.026 121.275 121.223 0.043 0.000 2.046 353 L HA -0.150 4.190 4.340 0.000 0.000 0.208 353 L C 2.333 179.194 176.870 -0.014 0.000 1.077 353 L CA 2.143 56.965 54.840 -0.030 0.000 0.747 353 L CB -1.097 40.894 42.059 -0.114 0.000 0.896 353 L HN 0.527 nan 8.230 nan 0.000 0.432 354 E N -1.573 118.641 120.200 0.024 0.000 2.051 354 E HA -0.289 4.061 4.350 0.000 0.000 0.192 354 E C 2.074 178.720 176.600 0.077 0.000 0.991 354 E CA 1.599 58.018 56.400 0.032 0.000 0.799 354 E CB -0.346 29.378 29.700 0.040 0.000 0.748 354 E HN 0.427 nan 8.360 nan 0.000 0.449 355 F N 1.506 121.469 119.950 0.023 0.000 2.075 355 F HA -0.212 4.315 4.527 0.000 0.000 0.297 355 F C 2.200 178.049 175.800 0.083 0.000 1.113 355 F CA 1.553 59.588 58.000 0.057 0.000 1.218 355 F CB -0.454 38.596 39.000 0.082 0.000 0.984 355 F HN -0.026 nan 8.300 nan 0.000 0.472 356 A N 0.652 123.574 122.820 0.170 0.000 1.892 356 A HA -0.280 4.040 4.320 0.000 0.000 0.218 356 A C 2.236 179.876 177.584 0.093 0.000 1.188 356 A CA 2.338 54.463 52.037 0.146 0.000 0.631 356 A CB -0.865 18.354 19.000 0.365 0.000 0.822 356 A HN 0.537 nan 8.150 nan 0.000 0.447 357 K N -0.668 119.772 120.400 0.067 0.000 2.097 357 K HA -0.123 4.197 4.320 0.000 0.000 0.206 357 K C 2.207 178.796 176.600 -0.020 0.000 1.049 357 K CA 1.607 57.926 56.287 0.053 0.000 0.933 357 K CB -0.134 32.337 32.500 -0.048 0.000 0.717 357 K HN 0.434 nan 8.250 nan 0.000 0.442 358 K N 0.690 121.031 120.400 -0.097 0.000 2.103 358 K HA -0.109 4.211 4.320 0.000 0.000 0.204 358 K C 2.213 178.698 176.600 -0.192 0.000 1.052 358 K CA 0.909 57.122 56.287 -0.124 0.000 0.945 358 K CB 0.227 32.655 32.500 -0.120 0.000 0.722 358 K HN 0.056 nan 8.250 nan 0.000 0.443 359 E N -0.318 119.660 120.200 -0.370 0.000 2.122 359 E HA -0.101 4.249 4.350 0.000 0.000 0.190 359 E C 1.144 177.630 176.600 -0.190 0.000 0.977 359 E CA 1.261 57.429 56.400 -0.386 0.000 0.820 359 E CB 0.309 29.499 29.700 -0.850 0.000 0.770 359 E HN 0.448 nan 8.360 nan 0.000 0.462 360 G N 1.125 109.844 108.800 -0.135 0.000 2.212 360 G HA2 -0.290 3.670 3.960 0.000 0.000 0.266 360 G HA3 -0.290 3.670 3.960 0.000 0.000 0.266 360 G C 0.789 175.650 174.900 -0.064 0.000 0.978 360 G CA 0.551 45.614 45.100 -0.062 0.000 0.632 360 G HN 0.405 nan 8.290 nan 0.000 0.537 361 N N 0.177 118.838 118.700 -0.065 0.000 2.238 361 N HA 0.120 4.860 4.740 0.000 0.000 0.235 361 N C -0.484 175.005 175.510 -0.035 0.000 1.209 361 N CA 0.208 53.233 53.050 -0.043 0.000 0.879 361 N CB 0.885 39.359 38.487 -0.022 0.000 1.136 361 N HN 0.281 nan 8.380 nan 0.000 0.517 362 T N 1.676 116.215 114.554 -0.025 0.000 2.767 362 T HA 0.278 4.628 4.350 0.000 0.000 0.284 362 T C -0.306 174.390 174.700 -0.007 0.000 0.973 362 T CA -0.398 61.713 62.100 0.019 0.000 0.996 362 T CB 1.870 70.849 68.868 0.184 0.000 0.927 362 T HN 0.017 nan 8.240 nan 0.000 0.456 363 L N 5.717 126.923 121.223 -0.028 0.000 2.265 363 L HA 0.620 4.960 4.340 0.000 0.000 0.288 363 L C -0.878 176.000 176.870 0.013 0.000 1.058 363 L CA -0.183 54.640 54.840 -0.029 0.000 0.809 363 L CB 0.538 42.584 42.059 -0.023 0.000 1.179 363 L HN 0.405 nan 8.230 nan 0.000 0.429 364 V N 6.955 126.910 119.914 0.068 0.000 2.495 364 V HA 0.534 4.654 4.120 0.000 0.000 0.298 364 V C -0.014 176.102 176.094 0.038 0.000 1.031 364 V CA -0.415 61.930 62.300 0.075 0.000 0.871 364 V CB 1.684 33.602 31.823 0.158 0.000 0.988 364 V HN 0.654 nan 8.190 nan 0.000 0.432 365 I N 4.679 125.234 120.570 -0.025 0.000 2.499 365 I HA 0.557 4.727 4.170 0.000 0.000 0.288 365 I C -0.979 175.067 176.117 -0.118 0.000 1.048 365 I CA -0.795 60.466 61.300 -0.066 0.000 1.062 365 I CB 2.287 40.237 38.000 -0.084 0.000 1.238 365 I HN 0.255 nan 8.210 nan 0.000 0.426 366 V N 4.798 124.636 119.914 -0.127 0.000 2.444 366 V HA 0.712 4.832 4.120 0.000 0.000 0.294 366 V C -0.142 175.828 176.094 -0.206 0.000 1.022 366 V CA -0.222 61.981 62.300 -0.162 0.000 0.850 366 V CB 1.803 33.548 31.823 -0.130 0.000 0.992 366 V HN 0.890 nan 8.190 nan 0.000 0.426 367 T N 2.842 117.242 114.554 -0.256 0.000 2.648 367 T HA 0.842 5.192 4.350 0.000 0.000 0.304 367 T C -1.474 173.071 174.700 -0.258 0.000 1.312 367 T CA 0.338 62.260 62.100 -0.297 0.000 1.023 367 T CB 1.884 70.472 68.868 -0.467 0.000 1.612 367 T HN 1.100 nan 8.240 nan 0.000 0.487 368 A N 0.516 123.210 122.820 -0.211 0.000 2.469 368 A HA 0.670 4.990 4.320 0.000 0.000 0.299 368 A C 0.468 178.013 177.584 -0.066 0.000 1.098 368 A CA -0.003 51.930 52.037 -0.174 0.000 0.737 368 A CB 1.337 20.230 19.000 -0.178 0.000 1.312 368 A HN 0.877 nan 8.150 nan 0.000 0.414 369 D N -0.276 120.068 120.400 -0.093 0.000 2.234 369 D HA 0.092 4.732 4.640 0.000 0.000 0.205 369 D C 0.488 176.709 176.300 -0.132 0.000 0.962 369 D CA 1.956 56.038 54.000 0.137 0.000 0.855 369 D CB -0.294 40.695 40.800 0.315 0.000 0.951 369 D HN 0.815 nan 8.370 nan 0.000 0.500 370 H N -2.612 116.288 119.070 -0.283 0.000 2.932 370 H HA 0.729 5.285 4.556 0.000 0.000 0.307 370 H C -1.306 173.834 175.328 -0.313 0.000 1.391 370 H CA -0.891 54.774 56.048 -0.639 0.000 1.130 370 H CB 0.725 30.274 29.762 -0.356 0.000 1.836 370 H HN 0.068 nan 8.280 nan 0.000 0.522 371 A N 0.251 123.127 122.820 0.093 0.000 2.242 371 A HA 0.593 4.913 4.320 0.000 0.000 0.304 371 A C -0.555 177.180 177.584 0.252 0.000 1.100 371 A CA -0.199 51.940 52.037 0.171 0.000 0.860 371 A CB 0.570 19.703 19.000 0.222 0.000 1.168 371 A HN 0.782 nan 8.150 nan 0.000 0.503 372 H N -2.134 117.012 119.070 0.126 0.000 3.220 372 H HA 0.632 5.188 4.556 0.000 0.000 0.299 372 H C 1.148 176.533 175.328 0.096 0.000 1.604 372 H CA 0.164 56.281 56.048 0.113 0.000 1.260 372 H CB 1.655 31.447 29.762 0.051 0.000 1.846 372 H HN 0.615 nan 8.280 nan 0.000 0.632 373 A N 0.337 123.453 122.820 0.494 0.000 1.873 373 A HA -0.044 4.276 4.320 0.000 0.000 0.215 373 A C 0.878 178.491 177.584 0.047 0.000 1.186 373 A CA 1.143 53.344 52.037 0.273 0.000 0.616 373 A CB -0.949 18.277 19.000 0.376 0.000 0.823 373 A HN 0.614 nan 8.150 nan 0.000 0.442 374 S N 0.242 115.883 115.700 -0.099 0.000 2.593 374 S HA 0.213 4.683 4.470 0.000 0.000 0.300 374 S C -0.250 174.220 174.600 -0.215 0.000 1.267 374 S CA 0.034 57.983 58.200 -0.418 0.000 1.065 374 S CB 0.177 63.136 63.200 -0.401 0.000 0.807 374 S HN 0.536 nan 8.310 nan 0.000 0.499 375 Q N 1.717 121.363 119.800 -0.257 0.000 2.397 375 Q HA 0.526 4.866 4.340 0.000 0.000 0.275 375 Q C -0.908 175.027 176.000 -0.109 0.000 1.090 375 Q CA -0.678 55.053 55.803 -0.120 0.000 0.809 375 Q CB 2.243 30.940 28.738 -0.069 0.000 1.362 375 Q HN 0.754 nan 8.270 nan 0.000 0.431 376 I N 2.954 123.495 120.570 -0.048 0.000 2.304 376 I HA 0.282 4.452 4.170 0.000 0.000 0.291 376 I C 0.053 176.164 176.117 -0.009 0.000 1.018 376 I CA -0.655 60.632 61.300 -0.021 0.000 1.260 376 I CB 0.742 38.744 38.000 0.003 0.000 1.390 376 I HN 0.319 nan 8.210 nan 0.000 0.475 377 V N 3.260 123.171 119.914 -0.005 0.000 3.113 377 V HA 0.828 4.948 4.120 0.000 0.000 0.316 377 V C 0.390 176.491 176.094 0.011 0.000 1.125 377 V CA -1.063 61.240 62.300 0.005 0.000 1.026 377 V CB 1.559 33.386 31.823 0.007 0.000 1.080 377 V HN 0.719 nan 8.190 nan 0.000 0.444 378 A N 1.501 124.328 122.820 0.011 0.000 2.531 378 A HA 0.452 4.772 4.320 0.000 0.000 0.236 378 A C -1.203 176.387 177.584 0.011 0.000 1.062 378 A CA -0.377 51.666 52.037 0.010 0.000 0.760 378 A CB -0.548 18.456 19.000 0.007 0.000 0.995 378 A HN 0.856 nan 8.150 nan 0.000 0.501 379 P HA -0.198 nan 4.420 nan 0.000 0.217 379 P C 0.716 178.017 177.300 0.001 0.000 1.151 379 P CA 1.788 64.894 63.100 0.010 0.000 0.849 379 P CB 0.060 31.765 31.700 0.008 0.000 0.787 380 D N -2.620 117.777 120.400 -0.005 0.000 2.340 380 D HA -0.023 4.617 4.640 0.000 0.000 0.220 380 D C -0.060 176.228 176.300 -0.020 0.000 1.039 380 D CA 0.307 54.297 54.000 -0.016 0.000 0.866 380 D CB -1.133 39.657 40.800 -0.016 0.000 0.913 380 D HN 0.033 nan 8.370 nan 0.000 0.523 381 T N 1.419 115.970 114.554 -0.006 0.000 2.905 381 T HA -0.048 4.302 4.350 0.000 0.000 0.299 381 T C 0.274 174.971 174.700 -0.004 0.000 1.024 381 T CA 0.239 62.341 62.100 0.003 0.000 1.151 381 T CB 0.926 69.804 68.868 0.018 0.000 0.987 381 T HN 0.089 nan 8.240 nan 0.000 0.535 382 K N 2.656 123.054 120.400 -0.003 0.000 2.356 382 K HA 0.538 4.858 4.320 0.000 0.000 0.243 382 K C -0.315 176.332 176.600 0.079 0.000 1.072 382 K CA -0.509 55.770 56.287 -0.012 0.000 1.014 382 K CB 0.254 32.717 32.500 -0.061 0.000 1.523 382 K HN 0.696 nan 8.250 nan 0.000 0.455 383 A N 3.525 126.416 122.820 0.119 0.000 2.295 383 A HA 0.463 4.783 4.320 0.000 0.000 0.318 383 A C -1.716 176.008 177.584 0.234 0.000 1.134 383 A CA -1.316 50.809 52.037 0.147 0.000 0.827 383 A CB 0.432 19.504 19.000 0.121 0.000 1.136 383 A HN 0.606 nan 8.150 nan 0.000 0.493 384 P HA 0.060 nan 4.420 nan 0.000 0.231 384 P C 0.901 178.366 177.300 0.275 0.000 1.168 384 P CA 1.204 64.478 63.100 0.290 0.000 0.779 384 P CB 0.294 32.089 31.700 0.158 0.000 0.844 385 G N 0.363 109.301 108.800 0.230 0.000 2.773 385 G HA2 0.500 4.460 3.960 0.000 0.000 0.186 385 G HA3 0.500 4.460 3.960 0.000 0.000 0.186 385 G C -0.581 174.476 174.900 0.261 0.000 1.411 385 G CA -0.650 44.573 45.100 0.204 0.000 1.054 385 G HN 0.027 nan 8.290 nan 0.000 0.579 386 L N 1.244 122.606 121.223 0.232 0.000 2.292 386 L HA 0.500 4.840 4.340 0.000 0.000 0.284 386 L C 0.361 177.390 176.870 0.265 0.000 1.065 386 L CA -0.507 54.472 54.840 0.231 0.000 0.806 386 L CB 1.321 43.487 42.059 0.178 0.000 1.175 386 L HN 0.680 nan 8.230 nan 0.000 0.431 387 T N 0.442 115.119 114.554 0.206 0.000 2.883 387 T HA 0.660 5.010 4.350 0.000 0.000 0.296 387 T C -0.905 173.884 174.700 0.147 0.000 1.117 387 T CA -0.875 61.330 62.100 0.175 0.000 1.006 387 T CB 2.640 71.581 68.868 0.122 0.000 1.191 387 T HN 0.622 nan 8.240 nan 0.000 0.508 388 Q N -0.110 119.768 119.800 0.129 0.000 2.438 388 Q HA 0.597 4.937 4.340 0.000 0.000 0.272 388 Q C -2.060 173.995 176.000 0.091 0.000 0.994 388 Q CA -0.928 54.939 55.803 0.107 0.000 0.887 388 Q CB 1.937 30.749 28.738 0.123 0.000 1.432 388 Q HN 1.207 nan 8.270 nan 0.000 0.392 389 A N 3.629 126.495 122.820 0.076 0.000 2.301 389 A HA 0.805 5.125 4.320 0.000 0.000 0.312 389 A C -1.249 176.391 177.584 0.092 0.000 1.182 389 A CA -0.423 51.658 52.037 0.072 0.000 0.826 389 A CB 0.565 19.597 19.000 0.053 0.000 1.134 389 A HN 0.622 nan 8.150 nan 0.000 0.501 390 L N 2.022 123.317 121.223 0.120 0.000 2.381 390 L HA 0.389 4.729 4.340 0.000 0.000 0.268 390 L C -0.486 176.495 176.870 0.186 0.000 0.997 390 L CA -0.847 54.106 54.840 0.188 0.000 0.818 390 L CB 2.110 44.327 42.059 0.262 0.000 1.310 390 L HN 0.597 nan 8.230 nan 0.000 0.416 391 N N 1.478 120.290 118.700 0.186 0.000 2.406 391 N HA 0.229 4.969 4.740 0.000 0.000 0.251 391 N C -0.071 175.411 175.510 -0.045 0.000 1.069 391 N CA -0.149 52.940 53.050 0.065 0.000 0.947 391 N CB 1.398 39.904 38.487 0.031 0.000 1.111 391 N HN 0.710 nan 8.380 nan 0.000 0.497 392 T N -1.290 113.198 114.554 -0.111 0.000 2.810 392 T HA 0.197 4.547 4.350 0.000 0.000 0.277 392 T C 1.291 175.799 174.700 -0.319 0.000 0.973 392 T CA -0.485 61.425 62.100 -0.316 0.000 0.949 392 T CB 1.487 70.281 68.868 -0.124 0.000 1.075 392 T HN 0.352 nan 8.240 nan 0.000 0.537 393 K N -0.246 119.954 120.400 -0.333 0.000 2.211 393 K HA -0.108 4.212 4.320 0.000 0.000 0.203 393 K C 1.182 177.703 176.600 -0.130 0.000 1.050 393 K CA 1.198 57.354 56.287 -0.218 0.000 0.945 393 K CB -0.271 32.123 32.500 -0.177 0.000 0.732 393 K HN 0.542 nan 8.250 nan 0.000 0.451 394 D N -0.207 120.128 120.400 -0.108 0.000 2.350 394 D HA -0.056 4.584 4.640 0.000 0.000 0.216 394 D C 1.038 177.302 176.300 -0.060 0.000 0.968 394 D CA 1.249 55.208 54.000 -0.069 0.000 0.894 394 D CB 0.179 40.948 40.800 -0.052 0.000 0.909 394 D HN 0.525 nan 8.370 nan 0.000 0.520 395 G N 0.110 108.866 108.800 -0.073 0.000 2.136 395 G HA2 -0.147 3.813 3.960 0.000 0.000 0.242 395 G HA3 -0.147 3.813 3.960 0.000 0.000 0.242 395 G C 0.361 175.238 174.900 -0.038 0.000 0.989 395 G CA 0.340 45.407 45.100 -0.055 0.000 0.682 395 G HN 0.668 nan 8.290 nan 0.000 0.522 396 A N -1.096 121.703 122.820 -0.035 0.000 2.313 396 A HA 0.916 5.236 4.320 0.000 0.000 0.323 396 A C 0.041 177.624 177.584 -0.002 0.000 1.133 396 A CA -0.247 51.781 52.037 -0.016 0.000 0.847 396 A CB 1.900 20.892 19.000 -0.013 0.000 1.308 396 A HN 1.105 nan 8.150 nan 0.000 0.475 397 V N 1.381 121.302 119.914 0.012 0.000 2.481 397 V HA 0.501 4.621 4.120 0.000 0.000 0.286 397 V C 0.056 176.176 176.094 0.042 0.000 1.042 397 V CA -0.112 62.207 62.300 0.033 0.000 0.928 397 V CB 1.244 33.084 31.823 0.028 0.000 0.986 397 V HN 0.891 nan 8.190 nan 0.000 0.462 398 M N 5.387 125.029 119.600 0.070 0.000 2.321 398 M HA 0.651 5.132 4.480 0.000 0.000 0.315 398 M C -1.722 174.623 176.300 0.075 0.000 1.052 398 M CA -0.460 54.884 55.300 0.073 0.000 0.936 398 M CB 1.892 34.555 32.600 0.105 0.000 1.639 398 M HN 0.421 nan 8.290 nan 0.000 0.433 399 V N 5.956 125.901 119.914 0.052 0.000 2.435 399 V HA 0.515 4.635 4.120 0.000 0.000 0.290 399 V C -0.291 175.820 176.094 0.028 0.000 1.030 399 V CA -0.493 61.835 62.300 0.048 0.000 0.881 399 V CB 1.858 33.703 31.823 0.037 0.000 0.983 399 V HN 0.940 nan 8.190 nan 0.000 0.445 400 M N 3.355 122.972 119.600 0.029 0.000 2.364 400 M HA 0.504 4.984 4.480 0.000 0.000 0.334 400 M C -0.289 175.969 176.300 -0.071 0.000 1.107 400 M CA -0.091 55.180 55.300 -0.049 0.000 0.988 400 M CB 2.083 34.658 32.600 -0.042 0.000 1.673 400 M HN 0.653 nan 8.290 nan 0.000 0.441 401 S N 2.014 117.597 115.700 -0.195 0.000 2.513 401 S HA 0.672 5.142 4.470 0.000 0.000 0.299 401 S C -1.780 172.622 174.600 -0.331 0.000 1.087 401 S CA -0.475 57.654 58.200 -0.118 0.000 1.012 401 S CB 0.825 64.010 63.200 -0.024 0.000 1.044 401 S HN 0.542 nan 8.310 nan 0.000 0.485 402 Y N 1.983 122.321 120.300 0.064 0.000 2.646 402 Y HA 0.477 5.027 4.550 0.000 0.000 0.334 402 Y C 0.905 176.851 175.900 0.077 0.000 1.004 402 Y CA -0.744 57.396 58.100 0.066 0.000 1.301 402 Y CB 1.611 40.104 38.460 0.055 0.000 1.093 402 Y HN 0.817 nan 8.280 nan 0.000 0.530 403 G N 1.437 110.335 108.800 0.164 0.000 4.432 403 G HA2 0.016 3.976 3.960 0.000 0.000 0.294 403 G HA3 0.016 3.976 3.960 0.000 0.000 0.294 403 G C 0.172 175.140 174.900 0.113 0.000 1.141 403 G CA -0.448 44.733 45.100 0.135 0.000 0.895 403 G HN 0.549 nan 8.290 nan 0.000 0.548 404 N N -0.882 117.896 118.700 0.130 0.000 2.200 404 N HA 0.187 4.927 4.740 0.000 0.000 0.224 404 N C -0.164 175.406 175.510 0.100 0.000 1.179 404 N CA -0.428 52.687 53.050 0.109 0.000 0.877 404 N CB 1.021 39.578 38.487 0.116 0.000 1.072 404 N HN 0.022 nan 8.380 nan 0.000 0.519 405 S N -0.459 115.300 115.700 0.099 0.000 2.592 405 S HA 0.252 4.722 4.470 0.000 0.000 0.275 405 S C -0.414 174.219 174.600 0.056 0.000 1.169 405 S CA -0.542 57.705 58.200 0.078 0.000 0.958 405 S CB 1.061 64.320 63.200 0.097 0.000 1.095 405 S HN 0.175 nan 8.310 nan 0.000 0.471 406 E N 1.823 122.041 120.200 0.030 0.000 2.489 406 E HA 0.055 4.405 4.350 0.000 0.000 0.193 406 E C 0.247 176.849 176.600 0.002 0.000 1.057 406 E CA 0.282 56.685 56.400 0.004 0.000 0.866 406 E CB 0.299 29.992 29.700 -0.012 0.000 0.916 406 E HN 0.639 nan 8.360 nan 0.000 0.500 407 E N 0.538 120.749 120.200 0.019 0.000 2.292 407 E HA 0.065 4.415 4.350 0.000 0.000 0.258 407 E C 0.070 176.685 176.600 0.024 0.000 1.115 407 E CA -0.230 56.179 56.400 0.016 0.000 0.929 407 E CB 0.609 30.320 29.700 0.019 0.000 1.161 407 E HN -0.039 nan 8.360 nan 0.000 0.453 408 D N 0.581 120.991 120.400 0.017 0.000 2.092 408 D HA -0.136 4.504 4.640 0.000 0.000 0.193 408 D C 0.728 177.052 176.300 0.041 0.000 0.994 408 D CA 1.304 55.315 54.000 0.017 0.000 0.828 408 D CB -0.001 40.803 40.800 0.008 0.000 0.963 408 D HN 0.201 nan 8.370 nan 0.000 0.450 409 S N 0.653 116.390 115.700 0.062 0.000 2.505 409 S HA 0.046 4.516 4.470 0.000 0.000 0.276 409 S C -0.277 174.444 174.600 0.201 0.000 1.274 409 S CA -0.761 57.520 58.200 0.135 0.000 1.053 409 S CB 0.322 63.577 63.200 0.093 0.000 0.919 409 S HN -0.029 nan 8.310 nan 0.000 0.490 410 Q N 3.480 123.438 119.800 0.264 0.000 2.259 410 Q HA 0.325 4.665 4.340 0.000 0.000 0.249 410 Q C 0.186 176.425 176.000 0.399 0.000 0.914 410 Q CA -0.060 55.907 55.803 0.274 0.000 0.904 410 Q CB 0.902 29.788 28.738 0.248 0.000 1.213 410 Q HN 0.707 nan 8.270 nan 0.000 0.428 411 E N 1.172 121.541 120.200 0.283 0.000 2.314 411 E HA 0.208 4.558 4.350 0.000 0.000 0.262 411 E C -0.273 176.393 176.600 0.109 0.000 1.093 411 E CA -0.472 56.040 56.400 0.186 0.000 0.908 411 E CB 0.824 30.580 29.700 0.094 0.000 1.091 411 E HN 0.489 nan 8.360 nan 0.000 0.425 412 H N -0.063 118.843 119.070 -0.274 0.000 2.660 412 H HA 0.162 4.718 4.556 0.000 0.000 0.374 412 H C 0.222 175.493 175.328 -0.095 0.000 1.291 412 H CA -0.182 55.602 56.048 -0.440 0.000 1.437 412 H CB 0.901 30.336 29.762 -0.544 0.000 1.509 412 H HN 0.472 nan 8.280 nan 0.000 0.614 413 T N -2.409 112.239 114.554 0.155 0.000 2.883 413 T HA 0.352 4.702 4.350 0.000 0.000 0.296 413 T C 0.913 175.767 174.700 0.256 0.000 1.117 413 T CA -0.592 61.615 62.100 0.178 0.000 1.006 413 T CB 1.569 70.532 68.868 0.159 0.000 1.191 413 T HN 0.632 nan 8.240 nan 0.000 0.508 414 G N 0.199 109.130 108.800 0.218 0.000 3.042 414 G HA2 0.251 4.211 3.960 0.000 0.000 0.212 414 G HA3 0.251 4.211 3.960 0.000 0.000 0.212 414 G C 0.568 175.564 174.900 0.160 0.000 1.166 414 G CA 0.027 45.261 45.100 0.222 0.000 0.767 414 G HN 0.908 nan 8.290 nan 0.000 0.546 415 S N 0.739 116.560 115.700 0.201 0.000 2.549 415 S HA 0.160 4.630 4.470 0.000 0.000 0.286 415 S C 0.918 175.680 174.600 0.269 0.000 1.314 415 S CA -0.495 57.810 58.200 0.175 0.000 1.062 415 S CB 0.358 63.651 63.200 0.155 0.000 0.865 415 S HN 0.615 nan 8.310 nan 0.000 0.498 416 Q N 4.638 124.547 119.800 0.182 0.000 2.432 416 Q HA 0.386 4.726 4.340 0.000 0.000 0.264 416 Q C -0.050 176.121 176.000 0.286 0.000 1.035 416 Q CA -0.335 55.616 55.803 0.246 0.000 0.908 416 Q CB 0.310 29.152 28.738 0.174 0.000 1.280 416 Q HN 0.651 nan 8.270 nan 0.000 0.455 417 L N -1.199 120.234 121.223 0.351 0.000 2.322 417 L HA 0.639 4.979 4.340 0.000 0.000 0.252 417 L C -0.555 176.378 176.870 0.105 0.000 1.055 417 L CA -1.300 53.664 54.840 0.208 0.000 0.849 417 L CB 1.717 43.878 42.059 0.170 0.000 1.446 417 L HN 0.869 nan 8.230 nan 0.000 0.416 418 R N 1.135 121.645 120.500 0.017 0.000 2.590 418 R HA 0.521 4.861 4.340 0.000 0.000 0.274 418 R C -1.110 175.076 176.300 -0.190 0.000 1.061 418 R CA -0.095 55.974 56.100 -0.052 0.000 1.081 418 R CB 0.691 30.974 30.300 -0.029 0.000 0.984 418 R HN 0.800 nan 8.270 nan 0.000 0.448 419 I N 2.945 123.381 120.570 -0.224 0.000 2.534 419 I HA 0.501 4.671 4.170 0.000 0.000 0.288 419 I C -1.541 174.479 176.117 -0.162 0.000 1.077 419 I CA -0.410 60.693 61.300 -0.329 0.000 1.051 419 I CB 1.858 39.522 38.000 -0.560 0.000 1.234 419 I HN 0.789 nan 8.210 nan 0.000 0.425 420 A N 5.706 128.449 122.820 -0.129 0.000 2.401 420 A HA 1.003 5.323 4.320 0.000 0.000 0.310 420 A C -1.159 176.403 177.584 -0.036 0.000 1.075 420 A CA -0.213 51.791 52.037 -0.055 0.000 0.746 420 A CB 1.780 20.763 19.000 -0.028 0.000 1.277 420 A HN 1.031 nan 8.150 nan 0.000 0.425 421 A N 0.180 123.007 122.820 0.011 0.000 2.569 421 A HA 0.863 5.183 4.320 0.000 0.000 0.290 421 A C -1.660 175.995 177.584 0.120 0.000 1.136 421 A CA -0.468 51.593 52.037 0.039 0.000 0.710 421 A CB 1.349 20.355 19.000 0.011 0.000 1.303 421 A HN 1.971 nan 8.150 nan 0.000 0.413 422 Y N -0.350 119.945 120.300 -0.007 0.000 2.482 422 Y HA 0.566 5.116 4.550 0.000 0.000 0.334 422 Y C 0.092 175.995 175.900 0.006 0.000 1.091 422 Y CA 0.464 58.565 58.100 0.001 0.000 1.027 422 Y CB 1.419 39.881 38.460 0.003 0.000 1.306 422 Y HN 2.368 nan 8.280 nan 0.000 0.446 423 G N 4.239 112.469 108.800 -0.949 0.000 2.422 423 G HA2 -0.053 3.907 3.960 0.000 0.000 0.607 423 G HA3 -0.053 3.907 3.960 0.000 0.000 0.607 423 G C -3.227 171.499 174.900 -0.290 0.000 1.270 423 G CA -0.995 43.710 45.100 -0.660 0.000 0.992 423 G HN 0.542 nan 8.290 nan 0.000 0.499 424 P HA 0.299 nan 4.420 nan 0.000 0.263 424 P C 0.290 177.645 177.300 0.092 0.000 1.195 424 P CA 0.858 63.931 63.100 -0.044 0.000 0.762 424 P CB 0.010 31.741 31.700 0.051 0.000 0.799 425 H N 0.874 119.900 119.070 -0.074 0.000 3.257 425 H HA -0.204 4.352 4.556 0.000 0.000 0.222 425 H C 1.138 176.440 175.328 -0.043 0.000 1.143 425 H CA 0.760 56.780 56.048 -0.047 0.000 1.152 425 H CB -1.650 28.090 29.762 -0.037 0.000 1.188 425 H HN 0.567 nan 8.280 nan 0.000 0.315 426 A N 0.790 123.612 122.820 0.003 0.000 2.067 426 A HA 0.238 4.558 4.320 0.000 0.000 0.219 426 A C 2.478 180.065 177.584 0.005 0.000 1.158 426 A CA 1.400 53.434 52.037 -0.005 0.000 0.661 426 A CB -0.359 18.613 19.000 -0.047 0.000 0.801 426 A HN 0.532 nan 8.150 nan 0.000 0.452 427 A N 0.384 123.199 122.820 -0.008 0.000 2.125 427 A HA -0.139 4.181 4.320 0.000 0.000 0.219 427 A C 1.612 179.211 177.584 0.025 0.000 1.156 427 A CA 1.254 53.291 52.037 0.000 0.000 0.671 427 A CB -0.526 18.462 19.000 -0.019 0.000 0.794 427 A HN 0.565 nan 8.150 nan 0.000 0.459 428 N N -0.270 118.457 118.700 0.045 0.000 2.521 428 N HA -0.010 4.730 4.740 0.000 0.000 0.188 428 N C 0.929 176.483 175.510 0.073 0.000 1.146 428 N CA 0.630 53.721 53.050 0.069 0.000 0.893 428 N CB 0.472 39.019 38.487 0.098 0.000 0.975 428 N HN 0.310 nan 8.380 nan 0.000 0.451 429 V N 0.341 120.287 119.914 0.053 0.000 3.661 429 V HA 0.081 4.201 4.120 0.000 0.000 0.271 429 V C 0.678 176.796 176.094 0.039 0.000 1.315 429 V CA 0.221 62.547 62.300 0.044 0.000 1.072 429 V CB 0.762 32.591 31.823 0.011 0.000 0.830 429 V HN -0.120 nan 8.190 nan 0.000 0.443 430 V N 1.060 120.998 119.914 0.039 0.000 2.775 430 V HA 0.680 4.800 4.120 0.000 0.000 0.299 430 V C 0.997 177.120 176.094 0.049 0.000 1.062 430 V CA 0.746 63.069 62.300 0.037 0.000 1.063 430 V CB 0.294 32.134 31.823 0.028 0.000 0.994 430 V HN 0.620 nan 8.190 nan 0.000 0.483 431 G N 3.104 111.933 108.800 0.048 0.000 2.642 431 G HA2 -0.125 3.835 3.960 0.000 0.000 0.231 431 G HA3 -0.125 3.835 3.960 0.000 0.000 0.231 431 G C -0.839 174.108 174.900 0.077 0.000 1.338 431 G CA -0.044 45.090 45.100 0.056 0.000 0.883 431 G HN 1.125 nan 8.290 nan 0.000 0.570 432 L N 1.550 122.822 121.223 0.082 0.000 2.305 432 L HA 0.741 5.081 4.340 0.000 0.000 0.281 432 L C 1.132 178.077 176.870 0.125 0.000 1.085 432 L CA 1.195 56.100 54.840 0.108 0.000 0.813 432 L CB 1.110 43.225 42.059 0.094 0.000 1.157 432 L HN 1.578 nan 8.230 nan 0.000 0.436 433 T N 0.306 114.963 114.554 0.173 0.000 2.696 433 T HA 0.596 4.946 4.350 0.000 0.000 0.291 433 T C -1.038 173.780 174.700 0.197 0.000 1.095 433 T CA -0.814 61.395 62.100 0.182 0.000 1.026 433 T CB 1.374 70.363 68.868 0.202 0.000 1.390 433 T HN 0.573 nan 8.240 nan 0.000 0.513 434 D N -1.319 119.175 120.400 0.157 0.000 2.350 434 D HA 0.339 4.979 4.640 0.000 0.000 0.238 434 D C 1.088 177.382 176.300 -0.010 0.000 0.989 434 D CA -0.659 53.364 54.000 0.039 0.000 0.921 434 D CB 2.235 43.049 40.800 0.023 0.000 1.297 434 D HN 0.666 nan 8.370 nan 0.000 0.490 435 Q N -0.031 119.586 119.800 -0.306 0.000 2.170 435 Q HA -0.154 4.186 4.340 0.000 0.000 0.203 435 Q C 1.466 177.518 176.000 0.087 0.000 0.976 435 Q CA 2.061 57.677 55.803 -0.311 0.000 0.858 435 Q CB -0.004 28.496 28.738 -0.397 0.000 0.907 435 Q HN 0.719 nan 8.270 nan 0.000 0.433 436 T N -2.209 112.381 114.554 0.059 0.000 2.995 436 T HA -0.106 4.244 4.350 0.000 0.000 0.269 436 T C 1.244 176.173 174.700 0.382 0.000 1.091 436 T CA 1.109 63.317 62.100 0.180 0.000 1.128 436 T CB -0.153 68.790 68.868 0.125 0.000 0.891 436 T HN 0.226 nan 8.240 nan 0.000 0.492 437 D N 1.000 121.589 120.400 0.315 0.000 2.178 437 D HA -0.031 4.609 4.640 0.000 0.000 0.202 437 D C 1.990 178.495 176.300 0.341 0.000 0.974 437 D CA 0.676 54.887 54.000 0.353 0.000 0.841 437 D CB -0.175 40.766 40.800 0.236 0.000 0.953 437 D HN 0.273 nan 8.370 nan 0.000 0.478 438 L N 0.683 122.101 121.223 0.325 0.000 2.042 438 L HA -0.177 4.163 4.340 0.000 0.000 0.210 438 L C 2.114 179.113 176.870 0.216 0.000 1.076 438 L CA 1.353 56.357 54.840 0.274 0.000 0.749 438 L CB -0.907 41.359 42.059 0.345 0.000 0.893 438 L HN -0.052 nan 8.230 nan 0.000 0.432 439 F N -0.636 119.383 119.950 0.115 0.000 2.065 439 F HA -0.328 4.199 4.527 0.000 0.000 0.298 439 F C 2.138 177.816 175.800 -0.204 0.000 1.112 439 F CA 1.964 59.914 58.000 -0.084 0.000 1.212 439 F CB -0.761 38.077 39.000 -0.269 0.000 0.975 439 F HN 0.171 nan 8.300 nan 0.000 0.476 440 Y N 0.239 120.524 120.300 -0.025 0.000 2.274 440 Y HA -0.169 4.382 4.550 0.000 0.000 0.290 440 Y C 2.685 178.501 175.900 -0.140 0.000 1.145 440 Y CA 1.768 59.794 58.100 -0.123 0.000 1.203 440 Y CB -1.329 37.171 38.460 0.068 0.000 0.984 440 Y HN 0.040 nan 8.280 nan 0.000 0.533 441 T N -0.052 114.533 114.554 0.053 0.000 2.821 441 T HA -0.165 4.185 4.350 0.000 0.000 0.267 441 T C 1.862 176.502 174.700 -0.100 0.000 1.046 441 T CA 1.562 63.673 62.100 0.019 0.000 1.139 441 T CB -0.236 68.678 68.868 0.077 0.000 0.871 441 T HN 0.307 nan 8.240 nan 0.000 0.454 442 M N 0.586 120.095 119.600 -0.152 0.000 2.193 442 M HA 0.061 4.541 4.480 0.000 0.000 0.265 442 M C 2.416 178.547 176.300 -0.282 0.000 1.071 442 M CA 1.204 56.397 55.300 -0.178 0.000 1.140 442 M CB -0.382 32.146 32.600 -0.120 0.000 1.369 442 M HN 0.060 nan 8.290 nan 0.000 0.423 443 K N 1.071 121.205 120.400 -0.443 0.000 2.103 443 K HA -0.145 4.175 4.320 0.000 0.000 0.207 443 K C 1.855 178.294 176.600 -0.268 0.000 1.048 443 K CA 1.655 57.673 56.287 -0.449 0.000 0.930 443 K CB -0.018 32.050 32.500 -0.720 0.000 0.716 443 K HN 0.297 nan 8.250 nan 0.000 0.444 444 A N 0.375 123.056 122.820 -0.231 0.000 2.030 444 A HA 0.163 4.483 4.320 0.000 0.000 0.215 444 A C 2.163 179.519 177.584 -0.380 0.000 1.164 444 A CA 1.030 52.950 52.037 -0.194 0.000 0.697 444 A CB -0.313 18.635 19.000 -0.085 0.000 0.827 444 A HN 0.423 nan 8.150 nan 0.000 0.457 445 A N -0.038 122.456 122.820 -0.544 0.000 1.930 445 A HA 0.024 4.344 4.320 0.000 0.000 0.217 445 A C 1.921 179.272 177.584 -0.388 0.000 1.175 445 A CA 1.332 52.852 52.037 -0.861 0.000 0.627 445 A CB -0.468 18.231 19.000 -0.502 0.000 0.815 445 A HN 0.443 nan 8.150 nan 0.000 0.443 446 L N -1.049 120.030 121.223 -0.240 0.000 2.558 446 L HA 0.174 4.514 4.340 0.000 0.000 0.225 446 L C 1.645 178.452 176.870 -0.105 0.000 1.128 446 L CA 0.430 55.190 54.840 -0.134 0.000 0.868 446 L CB -0.283 41.712 42.059 -0.107 0.000 1.006 446 L HN 0.560 nan 8.230 nan 0.000 0.454 447 G N 0.731 109.454 108.800 -0.128 0.000 2.225 447 G HA2 -0.320 3.640 3.960 0.000 0.000 0.267 447 G HA3 -0.320 3.640 3.960 0.000 0.000 0.267 447 G C 0.679 175.540 174.900 -0.064 0.000 1.024 447 G CA 0.332 45.387 45.100 -0.075 0.000 0.784 447 G HN 0.270 nan 8.290 nan 0.000 0.507 448 L N -0.165 121.001 121.223 -0.095 0.000 2.633 448 L HA 0.351 4.691 4.340 0.000 0.000 0.235 448 L C 2.368 179.201 176.870 -0.063 0.000 1.163 448 L CA 1.962 56.750 54.840 -0.085 0.000 0.859 448 L CB -1.175 40.804 42.059 -0.133 0.000 0.973 448 L HN 0.757 nan 8.230 nan 0.000 0.451 449 K N 0.000 120.372 120.400 -0.047 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 449 K CB 0.000 32.504 32.500 0.007 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543