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_B 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 0.000 176.125 176.094 0.052 0.000 1.182 6 V CA 0.000 62.331 62.300 0.053 0.000 1.235 6 V CB 0.000 31.854 31.823 0.052 0.000 1.184 7 L N 0.079 121.321 121.223 0.033 0.000 2.479 7 L HA 0.781 5.121 4.340 0.000 0.000 0.249 7 L C 1.471 178.363 176.870 0.037 0.000 1.178 7 L CA 1.304 56.154 54.840 0.016 0.000 0.811 7 L CB 1.208 43.253 42.059 -0.024 0.000 1.187 7 L HN 0.648 nan 8.230 nan 0.000 0.480 8 E N 0.491 120.704 120.200 0.022 0.000 2.330 8 E HA 0.007 4.357 4.350 0.000 0.000 0.200 8 E C 0.543 177.186 176.600 0.071 0.000 0.922 8 E CA 0.134 56.582 56.400 0.080 0.000 0.935 8 E CB 0.081 29.818 29.700 0.062 0.000 0.917 8 E HN 0.614 nan 8.360 nan 0.000 0.491 9 N N 0.713 119.317 118.700 -0.159 0.000 2.469 9 N HA 0.197 4.937 4.740 0.000 0.000 0.253 9 N C -0.095 174.995 175.510 -0.700 0.000 0.970 9 N CA -0.382 52.337 53.050 -0.553 0.000 0.940 9 N CB 0.905 39.207 38.487 -0.307 0.000 1.128 9 N HN -0.012 nan 8.380 nan 0.000 0.503 10 R N 1.868 121.558 120.500 -1.351 0.000 2.652 10 R HA 0.359 4.699 4.340 0.000 0.000 0.372 10 R C -0.389 175.587 176.300 -0.540 0.000 1.104 10 R CA -0.330 55.365 56.100 -0.674 0.000 1.072 10 R CB 0.111 30.262 30.300 -0.249 0.000 1.367 10 R HN 0.496 nan 8.270 nan 0.000 0.577 11 A N 0.703 123.153 122.820 -0.617 0.000 2.286 11 A HA 0.695 5.015 4.320 0.000 0.000 0.286 11 A C 0.225 177.716 177.584 -0.154 0.000 1.097 11 A CA -0.347 51.543 52.037 -0.244 0.000 0.821 11 A CB 0.540 19.446 19.000 -0.156 0.000 1.076 11 A HN 0.321 nan 8.150 nan 0.000 0.490 12 A N 0.415 123.186 122.820 -0.081 0.000 2.531 12 A HA 0.292 4.612 4.320 0.000 0.000 0.236 12 A C 1.046 178.590 177.584 -0.067 0.000 1.062 12 A CA -0.076 51.923 52.037 -0.063 0.000 0.760 12 A CB 0.098 19.073 19.000 -0.040 0.000 0.995 12 A HN 0.824 nan 8.150 nan 0.000 0.501 13 Q N 1.076 120.840 119.800 -0.060 0.000 2.119 13 Q HA 0.037 4.377 4.340 0.000 0.000 0.201 13 Q C 1.238 177.212 176.000 -0.042 0.000 0.972 13 Q CA 1.824 57.594 55.803 -0.055 0.000 0.847 13 Q CB -0.256 28.453 28.738 -0.047 0.000 0.903 13 Q HN 1.013 nan 8.270 nan 0.000 0.433 14 G N -0.167 108.612 108.800 -0.035 0.000 3.218 14 G HA2 0.017 3.977 3.960 0.000 0.000 0.143 14 G HA3 0.017 3.977 3.960 0.000 0.000 0.143 14 G C -1.053 173.832 174.900 -0.025 0.000 1.220 14 G CA -0.498 44.585 45.100 -0.028 0.000 1.382 14 G HN 0.219 nan 8.290 nan 0.000 0.682 15 N N 1.728 120.415 118.700 -0.021 0.000 2.401 15 N HA 0.171 4.911 4.740 0.000 0.000 0.255 15 N C 1.834 177.332 175.510 -0.019 0.000 1.110 15 N CA -0.132 52.906 53.050 -0.019 0.000 0.949 15 N CB 0.571 39.048 38.487 -0.017 0.000 1.110 15 N HN 0.467 nan 8.380 nan 0.000 0.490 16 I N 1.308 121.866 120.570 -0.020 0.000 2.850 16 I HA -0.124 4.047 4.170 0.000 0.000 0.266 16 I C 1.747 177.854 176.117 -0.015 0.000 1.257 16 I CA 0.935 62.224 61.300 -0.018 0.000 1.465 16 I CB -0.545 37.444 38.000 -0.019 0.000 1.091 16 I HN 0.443 nan 8.210 nan 0.000 0.467 17 T N -1.258 113.287 114.554 -0.015 0.000 3.081 17 T HA 0.465 4.815 4.350 0.000 0.000 0.255 17 T C 0.808 175.501 174.700 -0.012 0.000 1.113 17 T CA 0.191 62.283 62.100 -0.012 0.000 1.082 17 T CB -0.148 68.713 68.868 -0.012 0.000 0.939 17 T HN 0.419 nan 8.240 nan 0.000 0.506 18 A N 1.992 124.804 122.820 -0.013 0.000 2.325 18 A HA 0.720 5.040 4.320 0.000 0.000 0.333 18 A C -2.753 174.823 177.584 -0.013 0.000 1.155 18 A CA -2.257 49.773 52.037 -0.012 0.000 0.814 18 A CB 0.482 19.474 19.000 -0.013 0.000 1.206 18 A HN 0.159 nan 8.150 nan 0.000 0.482 19 P HA 0.192 nan 4.420 nan 0.000 0.256 19 P C 1.036 178.327 177.300 -0.014 0.000 1.173 19 P CA 2.278 65.371 63.100 -0.012 0.000 0.768 19 P CB 0.381 32.075 31.700 -0.010 0.000 0.758 20 G N 3.305 112.096 108.800 -0.015 0.000 2.184 20 G HA2 -0.297 3.664 3.960 0.000 0.000 0.264 20 G HA3 -0.297 3.664 3.960 0.000 0.000 0.264 20 G C 1.267 176.154 174.900 -0.022 0.000 0.975 20 G CA 0.284 45.373 45.100 -0.018 0.000 0.642 20 G HN 0.709 nan 8.290 nan 0.000 0.536 21 G N 0.134 108.922 108.800 -0.020 0.000 2.484 21 G HA2 0.324 4.284 3.960 0.000 0.000 0.218 21 G HA3 0.324 4.284 3.960 0.000 0.000 0.218 21 G C 1.590 176.474 174.900 -0.026 0.000 1.130 21 G CA 1.960 47.046 45.100 -0.023 0.000 0.784 21 G HN 1.568 nan 8.290 nan 0.000 0.543 22 A N -0.134 122.671 122.820 -0.024 0.000 2.267 22 A HA 0.394 4.714 4.320 0.000 0.000 0.213 22 A C 1.383 178.949 177.584 -0.030 0.000 1.192 22 A CA -0.416 51.606 52.037 -0.025 0.000 0.851 22 A CB 0.057 19.046 19.000 -0.019 0.000 0.881 22 A HN 0.279 nan 8.150 nan 0.000 0.494 23 R N -0.138 120.344 120.500 -0.031 0.000 2.756 23 R HA 0.149 4.489 4.340 0.000 0.000 0.264 23 R C 0.563 176.832 176.300 -0.052 0.000 1.026 23 R CA 0.275 56.354 56.100 -0.035 0.000 1.121 23 R CB 0.309 30.589 30.300 -0.033 0.000 0.999 23 R HN 0.367 nan 8.270 nan 0.000 0.449 24 R N 1.299 121.765 120.500 -0.056 0.000 2.344 24 R HA 0.211 4.551 4.340 0.000 0.000 0.209 24 R C 0.041 176.284 176.300 -0.095 0.000 0.886 24 R CA 0.039 56.085 56.100 -0.089 0.000 1.040 24 R CB 0.423 30.677 30.300 -0.077 0.000 1.114 24 R HN 0.355 nan 8.270 nan 0.000 0.547 25 L N 1.163 122.348 121.223 -0.063 0.000 2.289 25 L HA 0.245 4.585 4.340 0.000 0.000 0.285 25 L C 0.611 177.450 176.870 -0.051 0.000 1.049 25 L CA -0.197 54.611 54.840 -0.054 0.000 0.804 25 L CB 1.931 43.970 42.059 -0.033 0.000 1.195 25 L HN 0.058 nan 8.230 nan 0.000 0.428 26 T N -0.368 114.155 114.554 -0.053 0.000 3.086 26 T HA 0.340 4.690 4.350 0.000 0.000 0.250 26 T C 0.724 175.405 174.700 -0.032 0.000 1.074 26 T CA 0.263 62.335 62.100 -0.045 0.000 0.988 26 T CB 0.604 69.441 68.868 -0.052 0.000 0.988 26 T HN 0.857 nan 8.240 nan 0.000 0.530 27 G N 0.953 109.737 108.800 -0.027 0.000 2.818 27 G HA2 0.421 4.381 3.960 0.000 0.000 0.109 27 G HA3 0.421 4.381 3.960 0.000 0.000 0.109 27 G C -2.091 172.800 174.900 -0.015 0.000 1.206 27 G CA -0.570 44.518 45.100 -0.019 0.000 1.243 27 G HN 0.246 nan 8.290 nan 0.000 0.609 28 D N -0.636 119.757 120.400 -0.011 0.000 2.629 28 D HA 0.515 5.155 4.640 0.000 0.000 0.250 28 D C 0.850 177.147 176.300 -0.005 0.000 1.126 28 D CA -0.372 53.623 54.000 -0.008 0.000 0.852 28 D CB 2.157 42.953 40.800 -0.006 0.000 1.335 28 D HN 0.269 nan 8.370 nan 0.000 0.518 29 Q N 1.373 121.171 119.800 -0.003 0.000 2.311 29 Q HA -0.046 4.294 4.340 0.000 0.000 0.203 29 Q C 1.457 177.458 176.000 0.002 0.000 0.954 29 Q CA 0.784 56.588 55.803 0.001 0.000 0.885 29 Q CB 0.265 29.006 28.738 0.005 0.000 0.963 29 Q HN 0.613 nan 8.270 nan 0.000 0.471 30 T N 1.383 115.937 114.554 0.001 0.000 2.564 30 T HA -0.327 4.023 4.350 0.000 0.000 0.264 30 T C 1.909 176.608 174.700 -0.001 0.000 1.100 30 T CA 1.853 63.953 62.100 -0.000 0.000 1.171 30 T CB -0.461 68.407 68.868 -0.001 0.000 0.863 30 T HN 0.469 nan 8.240 nan 0.000 0.430 31 A N 1.475 124.294 122.820 -0.002 0.000 1.858 31 A HA 0.154 4.474 4.320 0.000 0.000 0.216 31 A C 2.727 180.311 177.584 -0.000 0.000 1.190 31 A CA 2.162 54.197 52.037 -0.002 0.000 0.617 31 A CB -1.345 17.654 19.000 -0.003 0.000 0.827 31 A HN 0.569 nan 8.150 nan 0.000 0.443 32 A N -0.370 122.451 122.820 0.003 0.000 1.892 32 A HA -0.156 4.164 4.320 0.000 0.000 0.218 32 A C 2.237 179.827 177.584 0.011 0.000 1.188 32 A CA 1.744 53.786 52.037 0.009 0.000 0.631 32 A CB -0.670 18.337 19.000 0.012 0.000 0.822 32 A HN 0.489 nan 8.150 nan 0.000 0.447 33 L N -1.638 119.590 121.223 0.008 0.000 2.056 33 L HA -0.138 4.202 4.340 0.000 0.000 0.207 33 L C 2.856 179.723 176.870 -0.005 0.000 1.078 33 L CA 1.498 56.342 54.840 0.006 0.000 0.749 33 L CB -0.453 41.610 42.059 0.007 0.000 0.901 33 L HN 0.462 nan 8.230 nan 0.000 0.433 34 R N 0.398 120.894 120.500 -0.007 0.000 2.091 34 R HA -0.195 4.145 4.340 0.000 0.000 0.238 34 R C 1.890 178.178 176.300 -0.020 0.000 1.136 34 R CA 1.918 58.010 56.100 -0.013 0.000 0.959 34 R CB -0.206 30.088 30.300 -0.011 0.000 0.856 34 R HN 0.527 nan 8.270 nan 0.000 0.437 35 N N -0.497 118.194 118.700 -0.015 0.000 2.309 35 N HA -0.117 4.623 4.740 0.000 0.000 0.182 35 N C 1.417 176.909 175.510 -0.030 0.000 1.018 35 N CA 1.210 54.249 53.050 -0.018 0.000 0.876 35 N CB 0.047 38.530 38.487 -0.007 0.000 0.972 35 N HN 0.244 nan 8.380 nan 0.000 0.434 36 S N 0.373 116.057 115.700 -0.027 0.000 2.593 36 S HA 0.111 4.581 4.470 0.000 0.000 0.217 36 S C 0.585 175.134 174.600 -0.085 0.000 0.966 36 S CA -0.187 57.982 58.200 -0.053 0.000 0.914 36 S CB -0.213 62.977 63.200 -0.016 0.000 0.776 36 S HN 0.132 nan 8.310 nan 0.000 0.523 37 L N 2.642 123.824 121.223 -0.067 0.000 2.295 37 L HA 0.478 4.818 4.340 0.000 0.000 0.288 37 L C 0.122 176.932 176.870 -0.100 0.000 1.079 37 L CA -0.301 54.492 54.840 -0.078 0.000 0.830 37 L CB 0.910 42.937 42.059 -0.055 0.000 1.200 37 L HN 0.205 nan 8.230 nan 0.000 0.438 38 S N 1.502 117.119 115.700 -0.139 0.000 2.614 38 S HA 0.321 4.791 4.470 0.000 0.000 0.288 38 S C -0.093 174.348 174.600 -0.265 0.000 1.137 38 S CA -0.814 57.289 58.200 -0.163 0.000 0.992 38 S CB 1.281 64.392 63.200 -0.147 0.000 1.026 38 S HN 0.691 nan 8.310 nan 0.000 0.486 39 D N 3.167 123.397 120.400 -0.285 0.000 2.424 39 D HA 0.110 4.750 4.640 0.000 0.000 0.220 39 D C 0.347 176.432 176.300 -0.357 0.000 1.150 39 D CA -0.360 53.336 54.000 -0.507 0.000 0.831 39 D CB -0.158 40.452 40.800 -0.316 0.000 0.981 39 D HN 0.657 nan 8.370 nan 0.000 0.500 40 K N 0.770 121.058 120.400 -0.187 0.000 2.319 40 K HA 0.285 4.605 4.320 0.000 0.000 0.265 40 K C -2.256 174.390 176.600 0.077 0.000 1.000 40 K CA -1.326 54.935 56.287 -0.045 0.000 0.943 40 K CB -0.055 32.420 32.500 -0.041 0.000 0.950 40 K HN -0.125 nan 8.250 nan 0.000 0.485 41 P HA -0.029 nan 4.420 nan 0.000 0.269 41 P C -0.933 176.419 177.300 0.087 0.000 1.209 41 P CA -0.174 63.013 63.100 0.145 0.000 0.776 41 P CB 0.934 32.670 31.700 0.060 0.000 0.876 42 A N 2.975 125.830 122.820 0.059 0.000 2.309 42 A HA 0.221 4.542 4.320 0.000 0.000 0.298 42 A C 1.334 178.898 177.584 -0.032 0.000 1.165 42 A CA -0.519 51.524 52.037 0.010 0.000 0.821 42 A CB 0.346 19.341 19.000 -0.009 0.000 1.102 42 A HN 0.617 nan 8.150 nan 0.000 0.500 43 K N 1.126 121.500 120.400 -0.043 0.000 2.166 43 K HA 0.019 4.339 4.320 0.000 0.000 0.201 43 K C -0.171 176.350 176.600 -0.132 0.000 1.052 43 K CA 0.746 57.000 56.287 -0.054 0.000 0.969 43 K CB 0.019 32.503 32.500 -0.027 0.000 0.761 43 K HN 0.829 nan 8.250 nan 0.000 0.459 44 N N 0.016 118.591 118.700 -0.207 0.000 2.405 44 N HA 0.383 5.123 4.740 0.000 0.000 0.285 44 N C -1.014 174.328 175.510 -0.281 0.000 1.262 44 N CA -0.519 52.251 53.050 -0.467 0.000 0.773 44 N CB 2.167 40.055 38.487 -0.999 0.000 1.490 44 N HN -0.049 nan 8.380 nan 0.000 0.486 45 I N 1.392 121.796 120.570 -0.277 0.000 2.569 45 I HA 0.447 4.617 4.170 0.000 0.000 0.290 45 I C -0.866 175.172 176.117 -0.132 0.000 1.088 45 I CA -0.574 60.676 61.300 -0.084 0.000 1.047 45 I CB 2.240 40.306 38.000 0.111 0.000 1.237 45 I HN 0.279 nan 8.210 nan 0.000 0.421 46 I N 6.648 127.170 120.570 -0.080 0.000 2.447 46 I HA 0.336 4.506 4.170 0.000 0.000 0.287 46 I C -1.064 174.982 176.117 -0.117 0.000 1.023 46 I CA -0.684 60.549 61.300 -0.111 0.000 1.083 46 I CB 2.244 40.235 38.000 -0.016 0.000 1.245 46 I HN 0.287 nan 8.210 nan 0.000 0.434 47 L N 7.979 129.085 121.223 -0.195 0.000 2.294 47 L HA 0.501 4.841 4.340 0.000 0.000 0.283 47 L C -1.149 175.604 176.870 -0.195 0.000 1.015 47 L CA -0.274 54.466 54.840 -0.167 0.000 0.831 47 L CB 0.826 42.819 42.059 -0.111 0.000 1.217 47 L HN 0.390 nan 8.230 nan 0.000 0.420 48 L N 6.334 127.445 121.223 -0.187 0.000 2.282 48 L HA 0.498 4.838 4.340 0.000 0.000 0.288 48 L C -0.358 176.374 176.870 -0.230 0.000 1.033 48 L CA -0.362 54.368 54.840 -0.184 0.000 0.807 48 L CB 1.547 43.510 42.059 -0.160 0.000 1.209 48 L HN 0.490 nan 8.230 nan 0.000 0.423 49 I N 2.475 122.913 120.570 -0.220 0.000 2.436 49 I HA 0.383 4.553 4.170 0.000 0.000 0.289 49 I C 0.623 176.631 176.117 -0.183 0.000 1.010 49 I CA -0.363 60.788 61.300 -0.249 0.000 1.098 49 I CB 1.903 39.744 38.000 -0.265 0.000 1.266 49 I HN 0.579 nan 8.210 nan 0.000 0.434 50 G N 4.851 113.535 108.800 -0.193 0.000 2.428 50 G HA2 0.145 4.105 3.960 0.000 0.000 0.320 50 G HA3 0.145 4.105 3.960 0.000 0.000 0.320 50 G C -0.200 174.599 174.900 -0.169 0.000 1.098 50 G CA -0.367 44.628 45.100 -0.175 0.000 0.984 50 G HN 0.629 nan 8.290 nan 0.000 0.444 51 D N 2.166 122.484 120.400 -0.137 0.000 2.412 51 D HA 0.241 4.881 4.640 0.000 0.000 0.257 51 D C 1.433 177.624 176.300 -0.182 0.000 1.217 51 D CA 1.604 55.517 54.000 -0.146 0.000 0.897 51 D CB 0.619 41.383 40.800 -0.061 0.000 1.132 51 D HN 0.772 nan 8.370 nan 0.000 0.493 52 G N 4.239 112.791 108.800 -0.415 0.000 2.153 52 G HA2 -0.306 3.654 3.960 0.000 0.000 0.252 52 G HA3 -0.306 3.654 3.960 0.000 0.000 0.252 52 G C 0.585 175.426 174.900 -0.099 0.000 0.994 52 G CA 0.412 45.348 45.100 -0.273 0.000 0.698 52 G HN 0.592 nan 8.290 nan 0.000 0.521 53 M N 1.966 121.476 119.600 -0.150 0.000 3.176 53 M HA 0.495 4.975 4.480 0.000 0.000 0.284 53 M C 1.054 177.310 176.300 -0.073 0.000 1.392 53 M CA 0.346 55.583 55.300 -0.104 0.000 1.520 53 M CB -0.568 31.950 32.600 -0.137 0.000 1.100 53 M HN 0.256 nan 8.290 nan 0.000 0.555 54 G N 1.410 110.197 108.800 -0.022 0.000 2.588 54 G HA2 0.075 4.035 3.960 0.000 0.000 0.278 54 G HA3 0.075 4.035 3.960 0.000 0.000 0.278 54 G C 0.267 175.179 174.900 0.020 0.000 1.307 54 G CA -0.418 44.692 45.100 0.017 0.000 1.016 54 G HN 0.687 nan 8.290 nan 0.000 0.503 55 D N -0.814 119.610 120.400 0.041 0.000 2.218 55 D HA -0.142 4.498 4.640 0.000 0.000 0.204 55 D C 2.405 178.732 176.300 0.044 0.000 0.976 55 D CA 1.470 55.495 54.000 0.042 0.000 0.853 55 D CB 0.195 41.025 40.800 0.051 0.000 0.939 55 D HN 0.294 nan 8.370 nan 0.000 0.481 56 S N 0.582 116.307 115.700 0.042 0.000 2.371 56 S HA -0.149 4.321 4.470 0.000 0.000 0.224 56 S C 1.774 176.390 174.600 0.026 0.000 1.029 56 S CA 1.006 59.225 58.200 0.031 0.000 0.978 56 S CB 0.146 63.359 63.200 0.023 0.000 0.833 56 S HN 0.018 nan 8.310 nan 0.000 0.466 57 E N 1.285 121.498 120.200 0.021 0.000 2.106 57 E HA 0.022 4.372 4.350 0.000 0.000 0.192 57 E C 1.901 178.524 176.600 0.037 0.000 0.984 57 E CA 1.154 57.560 56.400 0.010 0.000 0.806 57 E CB -0.300 29.390 29.700 -0.017 0.000 0.750 57 E HN 0.581 nan 8.360 nan 0.000 0.458 58 I N 0.449 121.048 120.570 0.047 0.000 2.226 58 I HA -0.267 3.903 4.170 0.000 0.000 0.245 58 I C 1.970 178.202 176.117 0.192 0.000 1.100 58 I CA 1.352 62.720 61.300 0.113 0.000 1.374 58 I CB -0.457 37.594 38.000 0.086 0.000 1.057 58 I HN 0.134 nan 8.210 nan 0.000 0.413 59 T N 0.861 115.484 114.554 0.115 0.000 2.746 59 T HA -0.124 4.226 4.350 0.000 0.000 0.267 59 T C 2.087 176.844 174.700 0.096 0.000 1.039 59 T CA 1.392 63.547 62.100 0.093 0.000 1.142 59 T CB -0.323 68.580 68.868 0.059 0.000 0.866 59 T HN 0.462 nan 8.240 nan 0.000 0.444 60 A N 1.643 124.517 122.820 0.090 0.000 1.877 60 A HA 0.126 4.446 4.320 0.000 0.000 0.216 60 A C 2.674 180.359 177.584 0.168 0.000 1.186 60 A CA 1.915 54.012 52.037 0.100 0.000 0.620 60 A CB -1.218 17.817 19.000 0.058 0.000 0.822 60 A HN 0.507 nan 8.150 nan 0.000 0.443 61 A N -0.634 122.303 122.820 0.195 0.000 1.933 61 A HA -0.166 4.154 4.320 0.000 0.000 0.218 61 A C 2.273 180.065 177.584 0.347 0.000 1.175 61 A CA 1.730 53.947 52.037 0.300 0.000 0.628 61 A CB -0.493 18.672 19.000 0.275 0.000 0.814 61 A HN 0.555 nan 8.150 nan 0.000 0.444 62 R N -0.289 120.322 120.500 0.186 0.000 2.062 62 R HA -0.147 4.193 4.340 0.000 0.000 0.231 62 R C 1.806 178.032 176.300 -0.124 0.000 1.136 62 R CA 1.657 57.573 56.100 -0.306 0.000 0.948 62 R CB -0.370 29.762 30.300 -0.280 0.000 0.845 62 R HN 0.511 nan 8.270 nan 0.000 0.430 63 N N -0.005 118.696 118.700 0.002 0.000 2.137 63 N HA -0.231 4.509 4.740 0.000 0.000 0.190 63 N C 1.478 177.008 175.510 0.035 0.000 1.017 63 N CA 1.374 54.433 53.050 0.015 0.000 0.859 63 N CB -0.524 37.993 38.487 0.049 0.000 1.002 63 N HN 0.343 nan 8.380 nan 0.000 0.428 64 Y N 0.922 121.246 120.300 0.040 0.000 2.130 64 Y HA 0.043 4.593 4.550 0.000 0.000 0.287 64 Y C 2.302 178.261 175.900 0.099 0.000 1.124 64 Y CA 1.781 59.933 58.100 0.087 0.000 1.118 64 Y CB -0.451 38.104 38.460 0.157 0.000 0.994 64 Y HN 0.051 nan 8.280 nan 0.000 0.497 65 A N -0.409 122.580 122.820 0.282 0.000 1.930 65 A HA -0.025 4.295 4.320 0.000 0.000 0.215 65 A C 1.738 179.330 177.584 0.014 0.000 1.176 65 A CA 1.633 53.814 52.037 0.240 0.000 0.632 65 A CB -0.216 19.045 19.000 0.435 0.000 0.819 65 A HN 0.519 nan 8.150 nan 0.000 0.445 66 E N -1.165 118.968 120.200 -0.111 0.000 2.562 66 E HA 0.332 4.682 4.350 0.000 0.000 0.214 66 E C 0.678 177.209 176.600 -0.115 0.000 0.979 66 E CA 0.559 56.871 56.400 -0.146 0.000 1.002 66 E CB 0.449 29.974 29.700 -0.291 0.000 1.048 66 E HN 0.699 nan 8.360 nan 0.000 0.488 67 G N 1.259 109.994 108.800 -0.108 0.000 2.716 67 G HA2 -0.188 3.772 3.960 0.000 0.000 0.686 67 G HA3 -0.188 3.772 3.960 0.000 0.000 0.686 67 G C 0.838 175.696 174.900 -0.070 0.000 1.337 67 G CA -0.169 44.882 45.100 -0.082 0.000 0.829 67 G HN 0.204 nan 8.290 nan 0.000 0.599 68 A N 0.392 123.185 122.820 -0.046 0.000 1.917 68 A HA 0.191 4.511 4.320 0.000 0.000 0.219 68 A C 2.696 180.264 177.584 -0.027 0.000 1.182 68 A CA 2.750 54.769 52.037 -0.030 0.000 0.633 68 A CB -0.643 18.346 19.000 -0.018 0.000 0.819 68 A HN 2.423 nan 8.150 nan 0.000 0.448 69 G N -1.135 107.648 108.800 -0.028 0.000 3.042 69 G HA2 0.409 4.369 3.960 0.000 0.000 0.212 69 G HA3 0.409 4.369 3.960 0.000 0.000 0.212 69 G C 0.730 175.622 174.900 -0.013 0.000 1.166 69 G CA 0.638 45.725 45.100 -0.021 0.000 0.767 69 G HN 0.757 nan 8.290 nan 0.000 0.546 70 G N -0.156 108.632 108.800 -0.021 0.000 2.553 70 G HA2 0.524 4.484 3.960 0.000 0.000 0.278 70 G HA3 0.524 4.484 3.960 0.000 0.000 0.278 70 G C -0.794 174.159 174.900 0.088 0.000 1.349 70 G CA -0.697 44.409 45.100 0.009 0.000 1.037 70 G HN 0.629 nan 8.290 nan 0.000 0.508 71 F N -1.992 117.855 119.950 -0.173 0.000 2.635 71 F HA 0.589 5.116 4.527 0.000 0.000 0.314 71 F C -1.759 173.965 175.800 -0.127 0.000 1.119 71 F CA -1.641 56.270 58.000 -0.148 0.000 1.000 71 F CB 1.228 40.197 39.000 -0.051 0.000 1.278 71 F HN 0.301 nan 8.300 nan 0.000 0.446 72 F N 4.694 124.394 119.950 -0.416 0.000 2.502 72 F HA 0.271 4.798 4.527 0.000 0.000 0.371 72 F C 1.686 176.932 175.800 -0.922 0.000 1.083 72 F CA -0.128 57.582 58.000 -0.484 0.000 1.174 72 F CB 1.103 39.949 39.000 -0.257 0.000 1.096 72 F HN 0.709 nan 8.300 nan 0.000 0.545 73 K N 2.229 122.281 120.400 -0.581 0.000 2.211 73 K HA -0.124 4.196 4.320 0.000 0.000 0.204 73 K C 1.726 178.148 176.600 -0.297 0.000 1.047 73 K CA 1.371 57.321 56.287 -0.562 0.000 0.935 73 K CB -0.106 32.264 32.500 -0.215 0.000 0.728 73 K HN 0.893 nan 8.250 nan 0.000 0.452 74 G N 0.571 109.252 108.800 -0.199 0.000 2.729 74 G HA2 -0.022 3.938 3.960 0.000 0.000 0.211 74 G HA3 -0.022 3.938 3.960 0.000 0.000 0.211 74 G C 1.450 176.267 174.900 -0.138 0.000 1.182 74 G CA -0.100 44.910 45.100 -0.151 0.000 0.851 74 G HN 0.124 nan 8.290 nan 0.000 0.607 75 I N 1.571 122.044 120.570 -0.162 0.000 2.194 75 I HA -0.155 4.015 4.170 0.000 0.000 0.246 75 I C 1.417 177.516 176.117 -0.030 0.000 1.093 75 I CA 1.345 62.559 61.300 -0.143 0.000 1.355 75 I CB -0.015 37.806 38.000 -0.298 0.000 1.046 75 I HN 0.095 nan 8.210 nan 0.000 0.413 76 D N 0.566 120.982 120.400 0.025 0.000 2.328 76 D HA 0.132 4.772 4.640 0.000 0.000 0.221 76 D C 1.454 177.856 176.300 0.170 0.000 1.072 76 D CA 0.380 54.450 54.000 0.117 0.000 0.850 76 D CB 0.457 41.392 40.800 0.225 0.000 0.922 76 D HN 0.283 nan 8.370 nan 0.000 0.516 77 A N 0.229 123.094 122.820 0.075 0.000 2.379 77 A HA 0.200 4.520 4.320 0.000 0.000 0.236 77 A C 0.674 178.304 177.584 0.076 0.000 1.272 77 A CA -0.205 51.916 52.037 0.139 0.000 0.886 77 A CB -0.171 18.870 19.000 0.069 0.000 0.962 77 A HN 0.088 nan 8.150 nan 0.000 0.504 78 L N 1.425 122.688 121.223 0.066 0.000 2.268 78 L HA 0.253 4.593 4.340 0.000 0.000 0.289 78 L C -0.998 175.932 176.870 0.099 0.000 1.064 78 L CA -1.514 53.375 54.840 0.082 0.000 0.824 78 L CB 1.138 43.228 42.059 0.052 0.000 1.202 78 L HN 0.150 nan 8.230 nan 0.000 0.433 79 P HA -0.155 nan 4.420 nan 0.000 0.215 79 P C 0.262 177.604 177.300 0.070 0.000 1.157 79 P CA 1.138 64.300 63.100 0.103 0.000 0.874 79 P CB 0.285 32.063 31.700 0.129 0.000 0.790 80 L N 1.066 122.328 121.223 0.064 0.000 2.276 80 L HA 0.305 4.645 4.340 0.000 0.000 0.286 80 L C 0.843 177.730 176.870 0.027 0.000 1.061 80 L CA 0.340 55.202 54.840 0.037 0.000 0.807 80 L CB 0.403 42.475 42.059 0.023 0.000 1.177 80 L HN 0.117 nan 8.230 nan 0.000 0.429 81 T N -0.294 114.273 114.554 0.022 0.000 2.896 81 T HA 0.928 5.278 4.350 0.000 0.000 0.297 81 T C -0.115 174.593 174.700 0.014 0.000 1.108 81 T CA -0.587 61.520 62.100 0.011 0.000 1.004 81 T CB 2.758 71.637 68.868 0.018 0.000 1.159 81 T HN 0.786 nan 8.240 nan 0.000 0.499 82 G N 0.236 109.039 108.800 0.006 0.000 2.619 82 G HA2 0.596 4.556 3.960 0.000 0.000 0.305 82 G HA3 0.596 4.556 3.960 0.000 0.000 0.305 82 G C -2.198 172.720 174.900 0.031 0.000 1.330 82 G CA -0.929 44.188 45.100 0.028 0.000 0.789 82 G HN 0.745 nan 8.290 nan 0.000 0.487 83 Q N -0.529 119.318 119.800 0.078 0.000 2.365 83 Q HA 0.636 4.976 4.340 0.000 0.000 0.269 83 Q C -1.295 174.846 176.000 0.236 0.000 1.061 83 Q CA -0.796 55.083 55.803 0.126 0.000 0.816 83 Q CB 2.490 31.301 28.738 0.121 0.000 1.325 83 Q HN 0.718 nan 8.270 nan 0.000 0.446 84 Y N -1.448 118.918 120.300 0.111 0.000 2.536 84 Y HA 0.825 5.375 4.550 0.000 0.000 0.347 84 Y C -0.620 175.376 175.900 0.159 0.000 1.000 84 Y CA -1.863 56.314 58.100 0.128 0.000 1.051 84 Y CB 0.473 39.008 38.460 0.125 0.000 1.259 84 Y HN 0.595 nan 8.280 nan 0.000 0.468 85 T N 0.126 114.731 114.554 0.084 0.000 2.918 85 T HA 0.488 4.838 4.350 0.000 0.000 0.283 85 T C -0.508 174.024 174.700 -0.279 0.000 1.001 85 T CA -0.078 61.978 62.100 -0.074 0.000 1.041 85 T CB 0.869 69.792 68.868 0.091 0.000 1.028 85 T HN 0.993 nan 8.240 nan 0.000 0.511 86 H N -1.819 117.208 119.070 -0.073 0.000 3.043 86 H HA 0.281 4.837 4.556 0.000 0.000 0.244 86 H C -0.537 174.737 175.328 -0.090 0.000 1.199 86 H CA -1.207 54.734 56.048 -0.179 0.000 0.956 86 H CB -1.499 28.203 29.762 -0.099 0.000 2.305 86 H HN 0.703 nan 8.280 nan 0.000 0.665 87 Y N 0.649 120.899 120.300 -0.084 0.000 2.597 87 Y HA 0.569 5.119 4.550 0.000 0.000 0.336 87 Y C 0.534 176.429 175.900 -0.008 0.000 1.216 87 Y CA -0.684 57.411 58.100 -0.008 0.000 1.463 87 Y CB 0.370 38.829 38.460 -0.001 0.000 1.303 87 Y HN 0.347 nan 8.280 nan 0.000 0.576 88 A N 4.329 127.205 122.820 0.094 0.000 2.621 88 A HA 0.809 5.129 4.320 0.000 0.000 0.267 88 A C -0.763 176.855 177.584 0.058 0.000 1.506 88 A CA -1.012 51.032 52.037 0.012 0.000 0.873 88 A CB 0.402 19.410 19.000 0.014 0.000 1.577 88 A HN 0.832 nan 8.150 nan 0.000 0.536 89 L N 0.209 121.448 121.223 0.027 0.000 2.388 89 L HA 0.362 4.702 4.340 0.000 0.000 0.264 89 L C -0.167 176.718 176.870 0.026 0.000 0.998 89 L CA -0.824 54.030 54.840 0.024 0.000 0.817 89 L CB 1.808 43.880 42.059 0.022 0.000 1.338 89 L HN 0.791 nan 8.230 nan 0.000 0.414 90 N N 1.980 120.670 118.700 -0.018 0.000 2.514 90 N HA 0.050 4.790 4.740 0.000 0.000 0.277 90 N C 0.428 175.920 175.510 -0.030 0.000 1.126 90 N CA 0.021 53.058 53.050 -0.022 0.000 0.978 90 N CB 1.678 40.133 38.487 -0.052 0.000 1.106 90 N HN 0.666 nan 8.380 nan 0.000 0.461 91 K N 2.945 123.312 120.400 -0.054 0.000 2.057 91 K HA -0.132 4.188 4.320 0.000 0.000 0.206 91 K C 1.078 177.584 176.600 -0.155 0.000 1.050 91 K CA 1.291 57.471 56.287 -0.178 0.000 0.935 91 K CB 0.225 32.468 32.500 -0.427 0.000 0.715 91 K HN 0.377 nan 8.250 nan 0.000 0.439 92 K N -0.061 120.273 120.400 -0.110 0.000 1.973 92 K HA -0.088 4.232 4.320 0.000 0.000 0.210 92 K C 2.176 178.741 176.600 -0.058 0.000 1.045 92 K CA 2.203 58.443 56.287 -0.079 0.000 0.937 92 K CB -0.818 31.646 32.500 -0.059 0.000 0.721 92 K HN 0.369 nan 8.250 nan 0.000 0.438 93 T N -2.839 111.685 114.554 -0.049 0.000 3.023 93 T HA 0.069 4.419 4.350 0.000 0.000 0.266 93 T C 1.572 176.250 174.700 -0.037 0.000 1.093 93 T CA 0.888 62.966 62.100 -0.037 0.000 1.129 93 T CB -0.375 68.472 68.868 -0.035 0.000 0.899 93 T HN 0.374 nan 8.240 nan 0.000 0.491 94 G N 1.472 110.242 108.800 -0.049 0.000 2.166 94 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 94 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 94 G C -0.011 174.870 174.900 -0.032 0.000 0.986 94 G CA 0.535 45.608 45.100 -0.045 0.000 0.683 94 G HN 0.700 nan 8.290 nan 0.000 0.527 95 K N 0.565 120.937 120.400 -0.047 0.000 2.098 95 K HA 0.476 4.796 4.320 0.000 0.000 0.261 95 K C -2.419 174.109 176.600 -0.120 0.000 0.987 95 K CA -2.117 54.129 56.287 -0.069 0.000 0.916 95 K CB 0.963 33.422 32.500 -0.068 0.000 1.039 95 K HN -0.041 nan 8.250 nan 0.000 0.455 96 P HA -0.095 nan 4.420 nan 0.000 0.266 96 P C -1.064 175.908 177.300 -0.547 0.000 1.195 96 P CA 0.318 63.233 63.100 -0.308 0.000 0.768 96 P CB 0.404 31.780 31.700 -0.539 0.000 0.838 97 D N 2.016 122.223 120.400 -0.322 0.000 2.441 97 D HA 0.129 4.769 4.640 0.000 0.000 0.231 97 D C 0.351 176.539 176.300 -0.186 0.000 1.073 97 D CA -0.492 53.345 54.000 -0.272 0.000 0.850 97 D CB 0.436 41.191 40.800 -0.075 0.000 1.062 97 D HN 0.240 nan 8.370 nan 0.000 0.524 98 Y N 1.665 122.008 120.300 0.072 0.000 2.256 98 Y HA -0.059 4.491 4.550 0.000 0.000 0.288 98 Y C 1.168 177.137 175.900 0.114 0.000 1.155 98 Y CA 0.546 58.693 58.100 0.078 0.000 1.203 98 Y CB -0.064 38.410 38.460 0.023 0.000 0.980 98 Y HN 0.166 nan 8.280 nan 0.000 0.530 99 V N 0.724 120.767 119.914 0.216 0.000 2.328 99 V HA 0.224 4.344 4.120 0.000 0.000 0.278 99 V C 0.324 176.504 176.094 0.143 0.000 1.021 99 V CA -0.924 61.490 62.300 0.190 0.000 0.838 99 V CB 1.144 33.050 31.823 0.138 0.000 0.999 99 V HN 0.088 nan 8.190 nan 0.000 0.447 100 T N 3.462 118.138 114.554 0.203 0.000 2.874 100 T HA 0.316 4.666 4.350 0.000 0.000 0.281 100 T C -0.259 174.523 174.700 0.137 0.000 0.994 100 T CA -0.522 61.670 62.100 0.153 0.000 1.015 100 T CB 1.024 70.010 68.868 0.196 0.000 1.028 100 T HN 0.937 nan 8.240 nan 0.000 0.523 101 D N 0.763 121.218 120.400 0.092 0.000 2.494 101 D HA 0.327 4.967 4.640 0.000 0.000 0.259 101 D C 0.928 177.362 176.300 0.223 0.000 1.109 101 D CA -0.610 53.456 54.000 0.110 0.000 1.040 101 D CB 0.863 41.659 40.800 -0.006 0.000 1.175 101 D HN 0.414 nan 8.370 nan 0.000 0.584 102 S N -0.446 115.443 115.700 0.315 0.000 2.423 102 S HA -0.018 4.452 4.470 0.000 0.000 0.231 102 S C 1.814 176.462 174.600 0.081 0.000 1.014 102 S CA 0.983 59.352 58.200 0.282 0.000 0.965 102 S CB -0.352 63.053 63.200 0.342 0.000 0.785 102 S HN 0.646 nan 8.310 nan 0.000 0.495 103 A N 1.946 124.780 122.820 0.025 0.000 1.840 103 A HA 0.238 4.558 4.320 0.000 0.000 0.214 103 A C 2.410 179.885 177.584 -0.182 0.000 1.198 103 A CA 1.470 53.454 52.037 -0.089 0.000 0.608 103 A CB -1.299 17.644 19.000 -0.095 0.000 0.839 103 A HN 0.497 nan 8.150 nan 0.000 0.443 104 A N 0.377 123.100 122.820 -0.162 0.000 1.940 104 A HA -0.130 4.190 4.320 0.000 0.000 0.219 104 A C 2.498 179.964 177.584 -0.196 0.000 1.176 104 A CA 2.589 54.510 52.037 -0.194 0.000 0.631 104 A CB -0.988 17.929 19.000 -0.138 0.000 0.814 104 A HN 0.886 nan 8.150 nan 0.000 0.446 105 S N 0.301 115.923 115.700 -0.130 0.000 2.355 105 S HA 0.062 4.532 4.470 0.000 0.000 0.222 105 S C 2.194 176.472 174.600 -0.536 0.000 1.031 105 S CA 1.216 59.340 58.200 -0.127 0.000 0.993 105 S CB -0.912 62.353 63.200 0.107 0.000 0.859 105 S HN 0.924 nan 8.310 nan 0.000 0.453 106 A N 2.006 124.344 122.820 -0.802 0.000 1.917 106 A HA -0.102 4.218 4.320 0.000 0.000 0.219 106 A C 2.414 179.252 177.584 -1.244 0.000 1.182 106 A CA 2.277 53.341 52.037 -1.623 0.000 0.633 106 A CB -1.806 16.753 19.000 -0.736 0.000 0.819 106 A HN 0.554 nan 8.150 nan 0.000 0.448 107 T N 0.138 114.304 114.554 -0.648 0.000 2.759 107 T HA -0.025 4.325 4.350 0.000 0.000 0.269 107 T C 2.165 176.621 174.700 -0.407 0.000 1.042 107 T CA 1.535 63.367 62.100 -0.448 0.000 1.140 107 T CB -0.414 68.264 68.868 -0.317 0.000 0.864 107 T HN 0.628 nan 8.240 nan 0.000 0.455 108 A N 1.382 123.979 122.820 -0.370 0.000 1.873 108 A HA -0.082 4.238 4.320 0.000 0.000 0.215 108 A C 2.144 179.680 177.584 -0.081 0.000 1.186 108 A CA 1.757 53.662 52.037 -0.219 0.000 0.616 108 A CB -1.034 17.871 19.000 -0.157 0.000 0.823 108 A HN 0.849 nan 8.150 nan 0.000 0.442 109 W N 1.177 122.490 121.300 0.022 0.000 2.518 109 W HA 0.034 4.695 4.660 0.000 0.000 0.273 109 W C 1.713 178.346 176.519 0.190 0.000 1.247 109 W CA 1.249 58.670 57.345 0.127 0.000 1.288 109 W CB -0.988 28.570 29.460 0.162 0.000 1.107 109 W HN 0.311 nan 8.180 nan 0.000 0.586 110 S N -1.606 114.059 115.700 -0.059 0.000 2.501 110 S HA 0.097 4.568 4.470 0.000 0.000 0.220 110 S C 1.413 176.044 174.600 0.053 0.000 0.997 110 S CA 1.031 59.313 58.200 0.137 0.000 0.919 110 S CB -0.262 62.909 63.200 -0.047 0.000 0.778 110 S HN 0.240 nan 8.310 nan 0.000 0.523 111 T N 0.012 114.361 114.554 -0.342 0.000 2.987 111 T HA 0.485 4.835 4.350 0.000 0.000 0.248 111 T C 1.302 175.087 174.700 -1.525 0.000 0.997 111 T CA 0.642 62.288 62.100 -0.756 0.000 1.013 111 T CB 0.268 68.904 68.868 -0.386 0.000 1.077 111 T HN 0.694 nan 8.240 nan 0.000 0.483 112 G N 1.242 109.447 108.800 -0.993 0.000 2.175 112 G HA2 -0.170 3.790 3.960 0.000 0.000 0.244 112 G HA3 -0.170 3.790 3.960 0.000 0.000 0.244 112 G C 0.065 174.827 174.900 -0.231 0.000 0.982 112 G CA 0.216 44.940 45.100 -0.627 0.000 0.641 112 G HN 0.706 nan 8.290 nan 0.000 0.527 113 V N 0.603 120.317 119.914 -0.334 0.000 2.735 113 V HA 0.738 4.858 4.120 0.000 0.000 0.310 113 V C -0.103 175.858 176.094 -0.222 0.000 1.061 113 V CA -1.188 60.952 62.300 -0.267 0.000 0.913 113 V CB 1.727 33.289 31.823 -0.435 0.000 1.005 113 V HN 0.182 nan 8.190 nan 0.000 0.428 114 K N 2.668 122.968 120.400 -0.167 0.000 2.168 114 K HA 0.535 4.855 4.320 0.000 0.000 0.258 114 K C -0.183 176.342 176.600 -0.126 0.000 1.010 114 K CA -0.072 56.118 56.287 -0.160 0.000 0.929 114 K CB 1.576 33.992 32.500 -0.141 0.000 0.998 114 K HN 0.883 nan 8.250 nan 0.000 0.479 115 T N -0.096 114.389 114.554 -0.115 0.000 2.671 115 T HA 0.411 4.761 4.350 0.000 0.000 0.300 115 T C -1.383 173.296 174.700 -0.035 0.000 1.238 115 T CA -0.753 61.307 62.100 -0.065 0.000 1.020 115 T CB 0.322 69.098 68.868 -0.154 0.000 1.503 115 T HN 0.413 nan 8.240 nan 0.000 0.497 116 Y N 0.916 121.172 120.300 -0.074 0.000 2.298 116 Y HA 0.659 5.209 4.550 0.000 0.000 0.329 116 Y C 0.420 176.292 175.900 -0.047 0.000 1.293 116 Y CA -1.378 56.686 58.100 -0.059 0.000 1.388 116 Y CB -0.131 38.295 38.460 -0.057 0.000 1.309 116 Y HN 0.373 nan 8.280 nan 0.000 0.544 117 N N 0.970 119.669 118.700 -0.002 0.000 2.452 117 N HA 0.324 5.064 4.740 0.000 0.000 0.266 117 N C 0.949 176.399 175.510 -0.101 0.000 1.209 117 N CA 1.142 54.152 53.050 -0.066 0.000 0.929 117 N CB 0.827 39.313 38.487 -0.002 0.000 1.063 117 N HN 1.077 nan 8.380 nan 0.000 0.472 118 G N 0.250 108.943 108.800 -0.179 0.000 2.218 118 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 118 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 118 G C 0.150 174.896 174.900 -0.257 0.000 0.994 118 G CA 0.020 45.037 45.100 -0.138 0.000 0.637 118 G HN 0.862 nan 8.290 nan 0.000 0.505 119 A N 0.491 122.955 122.820 -0.593 0.000 2.363 119 A HA 0.777 5.097 4.320 0.000 0.000 0.270 119 A C 0.020 177.409 177.584 -0.324 0.000 1.121 119 A CA 0.042 51.719 52.037 -0.600 0.000 0.800 119 A CB 0.509 18.821 19.000 -1.147 0.000 1.052 119 A HN 0.830 nan 8.150 nan 0.000 0.493 120 L N 2.303 123.408 121.223 -0.196 0.000 2.342 120 L HA 0.539 4.879 4.340 0.000 0.000 0.276 120 L C 1.136 177.917 176.870 -0.148 0.000 0.997 120 L CA 0.151 54.885 54.840 -0.175 0.000 0.838 120 L CB 1.593 43.566 42.059 -0.143 0.000 1.224 120 L HN 1.202 nan 8.230 nan 0.000 0.416 121 G N 2.904 111.603 108.800 -0.167 0.000 2.155 121 G HA2 -0.228 3.732 3.960 0.000 0.000 0.257 121 G HA3 -0.228 3.732 3.960 0.000 0.000 0.257 121 G C -0.056 174.948 174.900 0.173 0.000 0.983 121 G CA 0.383 45.438 45.100 -0.076 0.000 0.676 121 G HN 0.669 nan 8.290 nan 0.000 0.528 122 V N -1.961 118.003 119.914 0.083 0.000 2.789 122 V HA 0.794 4.914 4.120 0.000 0.000 0.311 122 V C 0.153 176.335 176.094 0.145 0.000 1.073 122 V CA -0.686 61.712 62.300 0.163 0.000 0.921 122 V CB 1.985 33.895 31.823 0.145 0.000 1.009 122 V HN 0.365 nan 8.190 nan 0.000 0.426 123 D N 3.637 124.182 120.400 0.243 0.000 2.414 123 D HA 0.147 4.787 4.640 0.000 0.000 0.259 123 D C 1.420 177.829 176.300 0.181 0.000 1.269 123 D CA -0.043 54.048 54.000 0.151 0.000 1.028 123 D CB 0.480 41.393 40.800 0.189 0.000 1.093 123 D HN 0.781 nan 8.370 nan 0.000 0.545 124 I N -3.271 117.327 120.570 0.047 0.000 2.700 124 I HA -0.162 4.008 4.170 0.000 0.000 0.261 124 I C 1.144 177.163 176.117 -0.163 0.000 1.219 124 I CA 0.957 62.245 61.300 -0.019 0.000 1.463 124 I CB -0.576 37.318 38.000 -0.176 0.000 1.092 124 I HN 0.235 nan 8.210 nan 0.000 0.452 125 H N 1.746 120.865 119.070 0.081 0.000 2.539 125 H HA 0.181 4.737 4.556 0.000 0.000 0.267 125 H C 0.373 175.729 175.328 0.048 0.000 0.982 125 H CA 0.577 56.648 56.048 0.038 0.000 1.146 125 H CB 0.064 29.852 29.762 0.043 0.000 1.382 125 H HN 0.555 nan 8.280 nan 0.000 0.577 126 E N -0.067 120.247 120.200 0.189 0.000 3.547 126 E HA -0.160 4.190 4.350 0.000 0.000 0.309 126 E C -0.249 176.422 176.600 0.119 0.000 0.855 126 E CA 0.295 56.796 56.400 0.169 0.000 1.122 126 E CB -1.141 28.627 29.700 0.112 0.000 1.569 126 E HN 0.381 nan 8.360 nan 0.000 0.429 127 K N 1.648 122.123 120.400 0.124 0.000 2.205 127 K HA 0.179 4.499 4.320 0.000 0.000 0.279 127 K C -0.178 176.373 176.600 -0.083 0.000 1.027 127 K CA -0.622 55.664 56.287 -0.002 0.000 0.932 127 K CB 0.719 33.203 32.500 -0.026 0.000 1.032 127 K HN -0.004 nan 8.250 nan 0.000 0.466 128 D N 2.155 122.444 120.400 -0.185 0.000 2.372 128 D HA 0.119 4.759 4.640 0.000 0.000 0.243 128 D C -0.036 175.996 176.300 -0.447 0.000 1.121 128 D CA 0.394 54.269 54.000 -0.208 0.000 0.898 128 D CB 0.617 41.193 40.800 -0.373 0.000 1.202 128 D HN 0.375 nan 8.370 nan 0.000 0.428 129 H N 0.460 119.528 119.070 -0.004 0.000 2.771 129 H HA 0.281 4.837 4.556 0.000 0.000 0.361 129 H C -2.290 173.072 175.328 0.056 0.000 1.108 129 H CA -1.463 54.572 56.048 -0.021 0.000 1.201 129 H CB 2.325 32.053 29.762 -0.057 0.000 1.681 129 H HN 0.176 nan 8.280 nan 0.000 0.534 130 P HA -0.035 nan 4.420 nan 0.000 0.269 130 P C 0.253 177.646 177.300 0.154 0.000 1.209 130 P CA -0.052 63.137 63.100 0.148 0.000 0.776 130 P CB 0.860 32.615 31.700 0.091 0.000 0.876 131 T N -0.693 113.955 114.554 0.157 0.000 2.927 131 T HA 0.225 4.575 4.350 0.000 0.000 0.281 131 T C 1.217 175.982 174.700 0.108 0.000 0.998 131 T CA -0.706 61.454 62.100 0.101 0.000 1.019 131 T CB 0.641 69.525 68.868 0.028 0.000 1.061 131 T HN 0.189 nan 8.240 nan 0.000 0.518 132 I N 0.938 121.562 120.570 0.090 0.000 2.454 132 I HA 0.023 4.193 4.170 0.000 0.000 0.254 132 I C 1.969 177.863 176.117 -0.371 0.000 1.156 132 I CA 1.053 62.247 61.300 -0.177 0.000 1.433 132 I CB -0.505 37.277 38.000 -0.363 0.000 1.082 132 I HN 0.774 nan 8.210 nan 0.000 0.432 133 L N -0.133 120.938 121.223 -0.253 0.000 2.072 133 L HA -0.145 4.195 4.340 0.000 0.000 0.205 133 L C 2.307 179.173 176.870 -0.006 0.000 1.079 133 L CA 1.416 56.193 54.840 -0.105 0.000 0.752 133 L CB -0.395 41.730 42.059 0.109 0.000 0.906 133 L HN 0.214 nan 8.230 nan 0.000 0.436 134 E N -0.440 119.772 120.200 0.020 0.000 2.150 134 E HA -0.231 4.119 4.350 0.000 0.000 0.193 134 E C 2.150 178.766 176.600 0.026 0.000 0.985 134 E CA 1.517 57.946 56.400 0.049 0.000 0.814 134 E CB -0.107 29.644 29.700 0.085 0.000 0.752 134 E HN 0.564 nan 8.360 nan 0.000 0.466 135 M N 0.030 119.629 119.600 -0.001 0.000 2.288 135 M HA -0.026 4.454 4.480 0.000 0.000 0.266 135 M C 2.369 178.648 176.300 -0.035 0.000 1.072 135 M CA 1.000 56.291 55.300 -0.015 0.000 1.132 135 M CB 0.062 32.646 32.600 -0.027 0.000 1.386 135 M HN 0.114 nan 8.290 nan 0.000 0.432 136 A N 0.483 123.269 122.820 -0.057 0.000 1.897 136 A HA -0.149 4.171 4.320 0.000 0.000 0.215 136 A C 2.114 179.716 177.584 0.030 0.000 1.181 136 A CA 1.613 53.638 52.037 -0.020 0.000 0.620 136 A CB -0.501 18.496 19.000 -0.004 0.000 0.821 136 A HN 0.413 nan 8.150 nan 0.000 0.443 137 K N -0.074 120.351 120.400 0.041 0.000 2.057 137 K HA -0.087 4.233 4.320 0.000 0.000 0.207 137 K C 2.067 178.689 176.600 0.037 0.000 1.049 137 K CA 1.279 57.597 56.287 0.053 0.000 0.931 137 K CB -0.328 32.208 32.500 0.060 0.000 0.714 137 K HN 0.341 nan 8.250 nan 0.000 0.440 138 A N 0.824 123.661 122.820 0.028 0.000 1.933 138 A HA -0.053 4.267 4.320 0.000 0.000 0.218 138 A C 2.197 179.792 177.584 0.019 0.000 1.175 138 A CA 1.698 53.748 52.037 0.022 0.000 0.628 138 A CB -0.637 18.374 19.000 0.019 0.000 0.814 138 A HN 0.467 nan 8.150 nan 0.000 0.444 139 A N -1.971 120.858 122.820 0.015 0.000 2.206 139 A HA 0.392 4.712 4.320 0.000 0.000 0.211 139 A C 1.814 179.412 177.584 0.022 0.000 1.158 139 A CA 1.292 53.337 52.037 0.013 0.000 0.761 139 A CB -0.854 18.147 19.000 0.001 0.000 0.801 139 A HN 1.875 nan 8.150 nan 0.000 0.473 140 G N -2.172 106.646 108.800 0.031 0.000 2.157 140 G HA2 -0.166 3.794 3.960 0.000 0.000 0.239 140 G HA3 -0.166 3.794 3.960 0.000 0.000 0.239 140 G C -0.057 174.875 174.900 0.053 0.000 0.982 140 G CA 0.184 45.306 45.100 0.037 0.000 0.650 140 G HN 0.335 nan 8.290 nan 0.000 0.527 141 L N 1.179 122.440 121.223 0.063 0.000 2.453 141 L HA 0.741 5.081 4.340 0.000 0.000 0.261 141 L C 1.146 178.090 176.870 0.123 0.000 1.179 141 L CA 0.504 55.402 54.840 0.097 0.000 0.813 141 L CB 0.929 43.048 42.059 0.099 0.000 1.110 141 L HN 0.499 nan 8.230 nan 0.000 0.466 142 A N 0.537 123.458 122.820 0.169 0.000 2.340 142 A HA 0.644 4.964 4.320 0.000 0.000 0.268 142 A C -0.132 177.579 177.584 0.211 0.000 1.100 142 A CA -0.147 51.983 52.037 0.155 0.000 0.803 142 A CB 0.111 19.193 19.000 0.137 0.000 1.043 142 A HN 0.733 nan 8.150 nan 0.000 0.488 143 T N -0.641 114.009 114.554 0.161 0.000 2.848 143 T HA 0.725 5.075 4.350 0.000 0.000 0.285 143 T C -0.177 174.598 174.700 0.125 0.000 0.995 143 T CA -0.038 62.190 62.100 0.213 0.000 0.970 143 T CB 1.710 70.710 68.868 0.220 0.000 0.976 143 T HN 1.357 nan 8.240 nan 0.000 0.441 144 G N 1.082 109.940 108.800 0.097 0.000 2.591 144 G HA2 0.603 4.563 3.960 0.000 0.000 0.306 144 G HA3 0.603 4.563 3.960 0.000 0.000 0.306 144 G C -1.477 173.426 174.900 0.006 0.000 1.334 144 G CA -0.926 44.177 45.100 0.004 0.000 0.981 144 G HN 0.926 nan 8.290 nan 0.000 0.491 145 N N 0.480 119.193 118.700 0.022 0.000 2.581 145 N HA 0.414 5.154 4.740 0.000 0.000 0.279 145 N C -1.480 174.043 175.510 0.023 0.000 1.124 145 N CA -0.430 52.645 53.050 0.042 0.000 0.833 145 N CB 2.297 40.840 38.487 0.094 0.000 1.338 145 N HN 0.471 nan 8.380 nan 0.000 0.533 146 V N 1.889 121.801 119.914 -0.003 0.000 2.735 146 V HA 0.871 4.991 4.120 0.000 0.000 0.310 146 V C -0.983 175.111 176.094 -0.001 0.000 1.061 146 V CA -0.122 62.179 62.300 0.003 0.000 0.913 146 V CB 1.797 33.607 31.823 -0.020 0.000 1.005 146 V HN 0.587 nan 8.190 nan 0.000 0.428 147 S N 2.576 118.285 115.700 0.016 0.000 2.565 147 S HA 0.501 4.971 4.470 0.000 0.000 0.269 147 S C 0.466 175.072 174.600 0.011 0.000 1.153 147 S CA 0.181 58.381 58.200 0.001 0.000 0.835 147 S CB 1.899 65.105 63.200 0.010 0.000 1.122 147 S HN 1.519 nan 8.310 nan 0.000 0.462 148 T N 0.337 114.881 114.554 -0.016 0.000 3.081 148 T HA 0.560 4.910 4.350 0.000 0.000 0.250 148 T C 0.811 175.523 174.700 0.020 0.000 1.100 148 T CA 0.451 62.548 62.100 -0.005 0.000 1.038 148 T CB -0.057 68.786 68.868 -0.041 0.000 0.962 148 T HN 0.880 nan 8.240 nan 0.000 0.516 149 A N 1.331 124.158 122.820 0.011 0.000 2.298 149 A HA 0.589 4.909 4.320 0.000 0.000 0.302 149 A C -0.016 177.640 177.584 0.121 0.000 1.177 149 A CA -0.901 51.170 52.037 0.057 0.000 0.912 149 A CB 0.463 19.413 19.000 -0.084 0.000 1.331 149 A HN 0.500 nan 8.150 nan 0.000 0.504 150 E N -0.303 120.024 120.200 0.212 0.000 2.413 150 E HA 0.056 4.406 4.350 0.000 0.000 0.263 150 E C 0.192 176.862 176.600 0.118 0.000 1.015 150 E CA -0.532 55.969 56.400 0.168 0.000 0.916 150 E CB 0.316 30.138 29.700 0.204 0.000 0.947 150 E HN 0.408 nan 8.360 nan 0.000 0.440 151 L N 2.503 123.771 121.223 0.076 0.000 2.362 151 L HA -0.147 4.193 4.340 0.000 0.000 0.219 151 L C 1.653 178.498 176.870 -0.042 0.000 1.134 151 L CA 1.628 56.495 54.840 0.045 0.000 0.807 151 L CB -0.785 41.320 42.059 0.077 0.000 0.927 151 L HN 0.526 nan 8.230 nan 0.000 0.447 152 Q N -2.266 117.425 119.800 -0.181 0.000 2.444 152 Q HA 0.019 4.359 4.340 0.000 0.000 0.206 152 Q C 0.444 176.073 176.000 -0.619 0.000 0.948 152 Q CA 0.124 55.606 55.803 -0.534 0.000 0.946 152 Q CB -0.313 27.820 28.738 -1.008 0.000 1.027 152 Q HN 0.463 nan 8.270 nan 0.000 0.513 153 H N -0.969 117.916 119.070 -0.307 0.000 2.679 153 H HA 0.257 4.813 4.556 0.000 0.000 0.369 153 H C 1.201 176.486 175.328 -0.072 0.000 1.178 153 H CA 0.145 56.126 56.048 -0.112 0.000 1.419 153 H CB 1.044 30.812 29.762 0.012 0.000 1.458 153 H HN 0.189 nan 8.280 nan 0.000 0.605 154 A N 2.432 125.432 122.820 0.300 0.000 1.884 154 A HA -0.273 4.047 4.320 0.000 0.000 0.219 154 A C 2.277 179.907 177.584 0.077 0.000 1.197 154 A CA 2.519 54.644 52.037 0.146 0.000 0.637 154 A CB -1.234 17.872 19.000 0.176 0.000 0.827 154 A HN 0.856 nan 8.150 nan 0.000 0.450 155 T N 0.261 114.889 114.554 0.124 0.000 2.674 155 T HA -0.074 4.276 4.350 0.000 0.000 0.265 155 T C -0.113 174.663 174.700 0.127 0.000 1.039 155 T CA 1.629 63.807 62.100 0.130 0.000 1.150 155 T CB -1.218 67.754 68.868 0.174 0.000 0.864 155 T HN 0.550 nan 8.240 nan 0.000 0.427 156 P HA 0.118 nan 4.420 nan 0.000 0.218 156 P C 1.488 178.817 177.300 0.048 0.000 1.152 156 P CA 1.126 64.279 63.100 0.087 0.000 0.826 156 P CB -0.167 31.571 31.700 0.064 0.000 0.790 157 A N 1.112 123.933 122.820 0.003 0.000 1.902 157 A HA -0.058 4.262 4.320 0.000 0.000 0.217 157 A C 2.498 180.028 177.584 -0.091 0.000 1.181 157 A CA 2.063 54.066 52.037 -0.057 0.000 0.623 157 A CB -1.625 17.315 19.000 -0.101 0.000 0.818 157 A HN 0.209 nan 8.150 nan 0.000 0.443 158 A N -0.491 122.268 122.820 -0.102 0.000 2.084 158 A HA -0.083 4.237 4.320 0.000 0.000 0.221 158 A C 2.019 179.505 177.584 -0.164 0.000 1.161 158 A CA 1.516 53.445 52.037 -0.180 0.000 0.653 158 A CB -0.536 18.312 19.000 -0.253 0.000 0.802 158 A HN 0.508 nan 8.150 nan 0.000 0.457 159 L N -0.942 120.249 121.223 -0.054 0.000 2.341 159 L HA -0.026 4.314 4.340 0.000 0.000 0.214 159 L C 1.898 178.753 176.870 -0.025 0.000 1.115 159 L CA 1.144 55.990 54.840 0.010 0.000 0.820 159 L CB 0.183 42.332 42.059 0.150 0.000 0.944 159 L HN 0.466 nan 8.230 nan 0.000 0.452 160 V N -5.460 114.413 119.914 -0.069 0.000 3.451 160 V HA 0.543 4.664 4.120 0.000 0.000 0.288 160 V C 0.441 176.467 176.094 -0.113 0.000 1.502 160 V CA -0.023 62.248 62.300 -0.049 0.000 1.026 160 V CB 0.281 32.111 31.823 0.013 0.000 0.840 160 V HN 0.068 nan 8.190 nan 0.000 0.437 161 A N 0.105 122.784 122.820 -0.235 0.000 2.413 161 A HA 0.902 5.222 4.320 0.000 0.000 0.307 161 A C -1.313 176.007 177.584 -0.439 0.000 1.087 161 A CA -0.577 51.331 52.037 -0.214 0.000 0.750 161 A CB 1.080 20.008 19.000 -0.120 0.000 1.296 161 A HN 0.637 nan 8.150 nan 0.000 0.423 162 H N -0.217 118.838 119.070 -0.026 0.000 2.887 162 H HA 0.581 5.137 4.556 0.000 0.000 0.300 162 H C -0.973 174.346 175.328 -0.016 0.000 1.038 162 H CA -0.300 55.734 56.048 -0.023 0.000 1.352 162 H CB 1.500 31.251 29.762 -0.018 0.000 1.473 162 H HN 0.387 nan 8.280 nan 0.000 0.503 163 V N 1.975 121.915 119.914 0.042 0.000 2.841 163 V HA 0.138 4.258 4.120 0.000 0.000 0.310 163 V C 1.129 177.247 176.094 0.039 0.000 1.090 163 V CA -0.509 61.813 62.300 0.037 0.000 0.930 163 V CB 2.413 34.240 31.823 0.007 0.000 1.014 163 V HN 0.975 nan 8.190 nan 0.000 0.425 164 T N -0.740 113.859 114.554 0.075 0.000 3.055 164 T HA 0.046 4.396 4.350 0.000 0.000 0.265 164 T C 0.713 175.491 174.700 0.130 0.000 1.111 164 T CA 0.886 63.070 62.100 0.140 0.000 1.118 164 T CB 0.118 69.079 68.868 0.155 0.000 0.909 164 T HN 0.564 nan 8.240 nan 0.000 0.501 165 S N 0.796 116.536 115.700 0.066 0.000 2.614 165 S HA 0.404 4.874 4.470 0.000 0.000 0.288 165 S C 0.818 175.437 174.600 0.031 0.000 1.137 165 S CA -1.089 57.141 58.200 0.051 0.000 0.992 165 S CB 1.387 64.621 63.200 0.057 0.000 1.026 165 S HN 0.501 nan 8.310 nan 0.000 0.486 166 R N 3.510 124.018 120.500 0.013 0.000 2.341 166 R HA 0.108 4.448 4.340 0.000 0.000 0.213 166 R C 0.831 177.222 176.300 0.152 0.000 1.082 166 R CA 0.868 56.993 56.100 0.042 0.000 1.017 166 R CB -0.280 30.033 30.300 0.021 0.000 0.860 166 R HN 0.413 nan 8.270 nan 0.000 0.473 167 K N 0.411 120.870 120.400 0.097 0.000 2.487 167 K HA 0.083 4.403 4.320 0.000 0.000 0.192 167 K C -0.149 176.520 176.600 0.115 0.000 1.027 167 K CA 0.114 56.436 56.287 0.058 0.000 1.054 167 K CB 0.427 32.895 32.500 -0.052 0.000 0.824 167 K HN 0.171 nan 8.250 nan 0.000 0.510 168 c N 2.332 121.030 118.600 0.163 0.000 2.700 168 c HA 0.197 4.767 4.570 0.000 0.000 0.529 168 c C 1.403 175.598 174.090 0.174 0.000 1.093 168 c CA -0.946 55.457 56.329 0.123 0.000 1.320 168 c CB -2.170 40.375 42.510 0.059 0.000 1.478 168 c HN 0.362 nan 8.230 nan 0.000 0.598 169 Y N 1.843 122.101 120.300 -0.070 0.000 2.070 169 Y HA 0.093 4.643 4.550 0.000 0.000 0.279 169 Y C 1.932 177.764 175.900 -0.115 0.000 1.134 169 Y CA 1.870 59.918 58.100 -0.088 0.000 1.113 169 Y CB -0.809 37.601 38.460 -0.083 0.000 0.981 169 Y HN 0.527 nan 8.280 nan 0.000 0.487 170 G N -2.699 106.149 108.800 0.079 0.000 3.108 170 G HA2 0.374 4.334 3.960 0.000 0.000 0.268 170 G HA3 0.374 4.334 3.960 0.000 0.000 0.268 170 G C -2.095 172.791 174.900 -0.023 0.000 1.361 170 G CA -1.133 43.946 45.100 -0.034 0.000 1.047 170 G HN -0.142 nan 8.290 nan 0.000 0.540 171 P HA -0.206 nan 4.420 nan 0.000 0.217 171 P C 2.357 179.650 177.300 -0.011 0.000 1.162 171 P CA 2.905 65.993 63.100 -0.021 0.000 0.901 171 P CB 0.073 31.761 31.700 -0.021 0.000 0.793 172 S N -0.581 115.111 115.700 -0.013 0.000 2.356 172 S HA -0.143 4.328 4.470 0.000 0.000 0.223 172 S C 2.167 176.758 174.600 -0.014 0.000 1.032 172 S CA 1.313 59.505 58.200 -0.013 0.000 1.005 172 S CB -1.624 61.566 63.200 -0.017 0.000 0.867 172 S HN 0.148 nan 8.310 nan 0.000 0.449 173 A N 1.846 124.657 122.820 -0.015 0.000 1.930 173 A HA -0.012 4.308 4.320 0.000 0.000 0.217 173 A C 2.399 179.980 177.584 -0.004 0.000 1.175 173 A CA 1.947 53.972 52.037 -0.020 0.000 0.627 173 A CB -1.579 17.403 19.000 -0.030 0.000 0.815 173 A HN 0.566 nan 8.150 nan 0.000 0.443 174 T N 0.042 114.600 114.554 0.007 0.000 2.788 174 T HA -0.108 4.242 4.350 0.000 0.000 0.268 174 T C 2.228 176.932 174.700 0.006 0.000 1.044 174 T CA 1.572 63.678 62.100 0.011 0.000 1.139 174 T CB -0.316 68.558 68.868 0.010 0.000 0.867 174 T HN 0.466 nan 8.240 nan 0.000 0.454 175 S N 1.882 117.583 115.700 0.001 0.000 2.359 175 S HA -0.214 4.256 4.470 0.000 0.000 0.224 175 S C 2.319 176.918 174.600 -0.001 0.000 1.035 175 S CA 1.694 59.894 58.200 0.000 0.000 1.018 175 S CB -0.365 62.833 63.200 -0.002 0.000 0.876 175 S HN 0.808 nan 8.310 nan 0.000 0.448 176 Q N 0.312 120.108 119.800 -0.005 0.000 2.269 176 Q HA 0.134 4.474 4.340 0.000 0.000 0.201 176 Q C 1.541 177.538 176.000 -0.005 0.000 0.946 176 Q CA 0.861 56.659 55.803 -0.008 0.000 0.877 176 Q CB -0.130 28.599 28.738 -0.014 0.000 0.963 176 Q HN 0.327 nan 8.270 nan 0.000 0.472 177 K N -0.489 119.910 120.400 -0.002 0.000 2.335 177 K HA 0.228 4.548 4.320 0.000 0.000 0.195 177 K C 0.059 176.669 176.600 0.016 0.000 1.058 177 K CA 0.302 56.591 56.287 0.004 0.000 0.988 177 K CB 1.074 33.574 32.500 -0.000 0.000 0.880 177 K HN 0.072 nan 8.250 nan 0.000 0.513 178 c N 2.405 121.016 118.600 0.018 0.000 3.290 178 c HA 0.240 4.811 4.570 0.000 0.000 0.206 178 c C -1.679 172.422 174.090 0.019 0.000 1.639 178 c CA -1.312 55.032 56.329 0.025 0.000 1.408 178 c CB 0.453 42.982 42.510 0.032 0.000 2.197 178 c HN 0.277 nan 8.230 nan 0.000 0.508 179 P HA -0.126 nan 4.420 nan 0.000 0.218 179 P C 1.504 178.811 177.300 0.011 0.000 1.148 179 P CA 1.850 64.956 63.100 0.009 0.000 0.822 179 P CB 0.218 31.921 31.700 0.005 0.000 0.784 180 G N -0.751 108.057 108.800 0.014 0.000 2.650 180 G HA2 -0.140 3.820 3.960 0.000 0.000 0.214 180 G HA3 -0.140 3.820 3.960 0.000 0.000 0.214 180 G C 1.228 176.138 174.900 0.017 0.000 1.136 180 G CA 0.294 45.402 45.100 0.014 0.000 0.789 180 G HN 0.354 nan 8.290 nan 0.000 0.536 181 N N -0.075 118.638 118.700 0.021 0.000 2.348 181 N HA 0.287 5.027 4.740 0.000 0.000 0.183 181 N C 1.067 176.589 175.510 0.020 0.000 1.094 181 N CA 0.083 53.148 53.050 0.024 0.000 0.885 181 N CB 0.430 38.936 38.487 0.031 0.000 1.065 181 N HN 0.225 nan 8.380 nan 0.000 0.472 182 A N 1.007 123.836 122.820 0.016 0.000 2.566 182 A HA -0.037 4.283 4.320 0.000 0.000 0.245 182 A C 1.291 178.884 177.584 0.015 0.000 1.056 182 A CA -0.085 51.960 52.037 0.013 0.000 0.757 182 A CB -0.001 19.005 19.000 0.010 0.000 0.979 182 A HN 0.289 nan 8.150 nan 0.000 0.508 183 L N 2.425 123.659 121.223 0.019 0.000 2.043 183 L HA -0.224 4.116 4.340 0.000 0.000 0.212 183 L C 2.275 179.158 176.870 0.022 0.000 1.075 183 L CA 2.760 57.616 54.840 0.026 0.000 0.752 183 L CB -0.546 41.535 42.059 0.037 0.000 0.891 183 L HN 0.875 nan 8.230 nan 0.000 0.432 184 E N -0.716 119.494 120.200 0.017 0.000 2.110 184 E HA -0.212 4.138 4.350 0.000 0.000 0.193 184 E C 1.622 178.227 176.600 0.009 0.000 0.988 184 E CA 1.180 57.588 56.400 0.012 0.000 0.804 184 E CB -0.270 29.436 29.700 0.009 0.000 0.745 184 E HN 0.233 nan 8.360 nan 0.000 0.458 185 K N -0.147 120.259 120.400 0.009 0.000 2.546 185 K HA 0.219 4.539 4.320 0.000 0.000 0.198 185 K C 0.696 177.300 176.600 0.007 0.000 1.028 185 K CA 0.607 56.898 56.287 0.006 0.000 1.150 185 K CB 0.052 32.555 32.500 0.006 0.000 0.876 185 K HN 0.289 nan 8.250 nan 0.000 0.508 186 G N -0.346 108.460 108.800 0.009 0.000 2.147 186 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 186 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 186 G C 0.435 175.342 174.900 0.011 0.000 1.005 186 G CA -0.118 44.987 45.100 0.009 0.000 0.713 186 G HN 0.552 nan 8.290 nan 0.000 0.515 187 G N -0.978 107.830 108.800 0.014 0.000 2.504 187 G HA2 0.553 4.513 3.960 0.000 0.000 0.288 187 G HA3 0.553 4.513 3.960 0.000 0.000 0.288 187 G C 0.895 175.809 174.900 0.023 0.000 1.182 187 G CA 0.027 45.137 45.100 0.016 0.000 0.894 187 G HN 0.286 nan 8.290 nan 0.000 0.521 188 K N -0.131 120.283 120.400 0.025 0.000 2.209 188 K HA 0.147 4.467 4.320 0.000 0.000 0.204 188 K C 1.277 177.898 176.600 0.035 0.000 1.048 188 K CA 0.993 57.300 56.287 0.034 0.000 0.940 188 K CB -0.133 32.391 32.500 0.041 0.000 0.729 188 K HN 0.906 nan 8.250 nan 0.000 0.451 189 G N 0.361 109.177 108.800 0.026 0.000 2.343 189 G HA2 -0.138 3.822 3.960 0.000 0.000 0.465 189 G HA3 -0.138 3.822 3.960 0.000 0.000 0.465 189 G C -0.601 174.300 174.900 0.001 0.000 1.282 189 G CA -0.448 44.660 45.100 0.014 0.000 0.996 189 G HN 0.173 nan 8.290 nan 0.000 0.521 190 S N -0.982 114.706 115.700 -0.020 0.000 2.634 190 S HA 0.579 5.049 4.470 0.000 0.000 0.261 190 S C 1.784 176.349 174.600 -0.059 0.000 1.271 190 S CA 0.088 58.269 58.200 -0.031 0.000 0.985 190 S CB 0.968 64.142 63.200 -0.043 0.000 0.968 190 S HN 0.859 nan 8.310 nan 0.000 0.568 191 I N 0.914 121.439 120.570 -0.076 0.000 2.163 191 I HA -0.218 3.952 4.170 0.000 0.000 0.243 191 I C 2.742 178.766 176.117 -0.156 0.000 1.085 191 I CA 1.772 63.000 61.300 -0.119 0.000 1.347 191 I CB -1.014 36.876 38.000 -0.183 0.000 1.044 191 I HN 0.743 nan 8.210 nan 0.000 0.408 192 T N 0.016 114.437 114.554 -0.222 0.000 2.720 192 T HA -0.206 4.144 4.350 0.000 0.000 0.268 192 T C 1.732 176.262 174.700 -0.283 0.000 1.037 192 T CA 1.556 63.447 62.100 -0.347 0.000 1.144 192 T CB -0.314 68.205 68.868 -0.581 0.000 0.864 192 T HN 0.440 nan 8.240 nan 0.000 0.444 193 E N 0.956 121.035 120.200 -0.202 0.000 2.106 193 E HA -0.102 4.249 4.350 0.000 0.000 0.192 193 E C 2.511 179.062 176.600 -0.083 0.000 0.984 193 E CA 0.791 57.105 56.400 -0.143 0.000 0.806 193 E CB -0.105 29.544 29.700 -0.086 0.000 0.750 193 E HN 0.554 nan 8.360 nan 0.000 0.458 194 Q N 0.440 120.207 119.800 -0.055 0.000 2.224 194 Q HA -0.092 4.249 4.340 0.000 0.000 0.203 194 Q C 2.328 178.324 176.000 -0.006 0.000 0.970 194 Q CA 0.607 56.405 55.803 -0.008 0.000 0.865 194 Q CB -0.006 28.739 28.738 0.012 0.000 0.922 194 Q HN 0.317 nan 8.270 nan 0.000 0.445 195 L N 0.200 121.399 121.223 -0.040 0.000 2.027 195 L HA -0.185 4.155 4.340 0.000 0.000 0.206 195 L C 1.951 178.827 176.870 0.010 0.000 1.074 195 L CA 0.779 55.613 54.840 -0.011 0.000 0.745 195 L CB -0.095 41.950 42.059 -0.024 0.000 0.898 195 L HN 0.202 nan 8.230 nan 0.000 0.433 196 L N 0.418 121.606 121.223 -0.058 0.000 2.083 196 L HA -0.215 4.125 4.340 0.000 0.000 0.209 196 L C 2.354 179.264 176.870 0.066 0.000 1.083 196 L CA 1.585 56.373 54.840 -0.086 0.000 0.752 196 L CB -1.431 40.503 42.059 -0.207 0.000 0.899 196 L HN 0.393 nan 8.230 nan 0.000 0.433 197 N N -0.693 118.024 118.700 0.028 0.000 2.216 197 N HA -0.057 4.683 4.740 0.000 0.000 0.183 197 N C 1.796 177.362 175.510 0.092 0.000 1.017 197 N CA 1.188 54.275 53.050 0.062 0.000 0.861 197 N CB 0.074 38.592 38.487 0.052 0.000 0.986 197 N HN 0.323 nan 8.380 nan 0.000 0.428 198 A N 1.071 123.947 122.820 0.092 0.000 1.940 198 A HA -0.124 4.196 4.320 0.000 0.000 0.219 198 A C 1.090 178.743 177.584 0.114 0.000 1.176 198 A CA 0.752 52.847 52.037 0.098 0.000 0.631 198 A CB -0.465 18.588 19.000 0.087 0.000 0.814 198 A HN 0.424 nan 8.150 nan 0.000 0.446 199 R N -1.567 119.037 120.500 0.173 0.000 3.127 199 R HA -0.173 4.167 4.340 0.000 0.000 0.247 199 R C 0.135 176.493 176.300 0.097 0.000 0.896 199 R CA 0.102 56.301 56.100 0.164 0.000 0.624 199 R CB -1.882 28.442 30.300 0.040 0.000 1.154 199 R HN 0.840 nan 8.270 nan 0.000 0.474 200 A N 0.964 123.865 122.820 0.136 0.000 2.366 200 A HA 0.116 4.436 4.320 0.000 0.000 0.249 200 A C 1.070 178.699 177.584 0.074 0.000 1.084 200 A CA 0.061 52.163 52.037 0.108 0.000 0.794 200 A CB 0.301 19.376 19.000 0.126 0.000 1.034 200 A HN 0.584 nan 8.150 nan 0.000 0.491 201 D N -0.378 120.049 120.400 0.046 0.000 2.144 201 D HA -0.027 4.613 4.640 0.000 0.000 0.200 201 D C 0.008 176.311 176.300 0.006 0.000 0.978 201 D CA 1.543 55.545 54.000 0.004 0.000 0.833 201 D CB 0.023 40.821 40.800 -0.004 0.000 0.961 201 D HN 0.212 nan 8.370 nan 0.000 0.470 202 V N 0.956 120.879 119.914 0.017 0.000 2.483 202 V HA 0.291 4.411 4.120 0.000 0.000 0.297 202 V C -0.379 175.735 176.094 0.033 0.000 1.027 202 V CA -0.481 61.824 62.300 0.008 0.000 0.855 202 V CB 2.091 33.888 31.823 -0.045 0.000 0.995 202 V HN -0.118 nan 8.190 nan 0.000 0.424 203 T N 6.772 121.352 114.554 0.044 0.000 2.965 203 T HA 0.707 5.057 4.350 0.000 0.000 0.306 203 T C -0.726 173.982 174.700 0.013 0.000 0.991 203 T CA -0.303 61.820 62.100 0.038 0.000 1.001 203 T CB 0.778 69.676 68.868 0.051 0.000 0.984 203 T HN 0.404 nan 8.240 nan 0.000 0.446 204 L N 2.301 123.553 121.223 0.049 0.000 2.408 204 L HA 0.957 5.297 4.340 0.000 0.000 0.268 204 L C 0.557 177.516 176.870 0.147 0.000 0.986 204 L CA -0.741 54.176 54.840 0.127 0.000 0.820 204 L CB 2.226 44.445 42.059 0.266 0.000 1.303 204 L HN 0.861 nan 8.230 nan 0.000 0.411 205 G N 0.883 109.798 108.800 0.191 0.000 2.441 205 G HA2 0.513 4.473 3.960 0.000 0.000 0.225 205 G HA3 0.513 4.473 3.960 0.000 0.000 0.225 205 G C -1.028 173.971 174.900 0.165 0.000 1.200 205 G CA 0.104 45.314 45.100 0.184 0.000 0.947 205 G HN 0.852 nan 8.290 nan 0.000 0.484 206 G N -2.291 106.572 108.800 0.105 0.000 3.107 206 G HA2 0.653 4.613 3.960 0.000 0.000 0.232 206 G HA3 0.653 4.613 3.960 0.000 0.000 0.232 206 G C 0.870 175.811 174.900 0.067 0.000 1.339 206 G CA 0.432 45.582 45.100 0.084 0.000 1.033 206 G HN 2.339 nan 8.290 nan 0.000 0.567 207 G N -1.869 106.988 108.800 0.095 0.000 2.165 207 G HA2 0.164 4.124 3.960 0.000 0.000 0.226 207 G HA3 0.164 4.124 3.960 0.000 0.000 0.226 207 G C 1.043 176.063 174.900 0.199 0.000 1.035 207 G CA 0.971 46.157 45.100 0.145 0.000 0.744 207 G HN 1.632 nan 8.290 nan 0.000 0.501 208 A N -0.210 122.670 122.820 0.100 0.000 2.066 208 A HA 0.174 4.494 4.320 0.000 0.000 0.218 208 A C 2.112 179.800 177.584 0.174 0.000 1.157 208 A CA 2.242 54.331 52.037 0.087 0.000 0.670 208 A CB -0.263 18.714 19.000 -0.039 0.000 0.804 208 A HN 0.713 nan 8.150 nan 0.000 0.453 209 K N -0.386 120.094 120.400 0.134 0.000 2.044 209 K HA -0.175 4.145 4.320 0.000 0.000 0.210 209 K C 1.770 178.435 176.600 0.109 0.000 1.049 209 K CA 2.059 58.409 56.287 0.105 0.000 0.927 209 K CB -0.412 32.139 32.500 0.085 0.000 0.713 209 K HN 0.380 nan 8.250 nan 0.000 0.443 210 T N 0.435 115.065 114.554 0.126 0.000 2.962 210 T HA -0.073 4.277 4.350 0.000 0.000 0.270 210 T C 1.182 175.839 174.700 -0.072 0.000 1.088 210 T CA 0.946 63.063 62.100 0.030 0.000 1.127 210 T CB -0.228 68.644 68.868 0.007 0.000 0.883 210 T HN 0.175 nan 8.240 nan 0.000 0.493 211 F N 1.289 121.217 119.950 -0.036 0.000 2.641 211 F HA 0.194 4.721 4.527 0.000 0.000 0.298 211 F C 2.254 178.026 175.800 -0.048 0.000 1.146 211 F CA 0.081 58.043 58.000 -0.064 0.000 1.464 211 F CB -0.275 38.669 39.000 -0.095 0.000 1.101 211 F HN 0.138 nan 8.300 nan 0.000 0.585 212 A N -0.857 122.022 122.820 0.098 0.000 2.208 212 A HA 0.027 4.347 4.320 0.000 0.000 0.209 212 A C 0.943 178.539 177.584 0.020 0.000 1.161 212 A CA 0.059 52.130 52.037 0.056 0.000 0.782 212 A CB -0.451 18.578 19.000 0.048 0.000 0.816 212 A HN 0.245 nan 8.150 nan 0.000 0.477 213 E N 0.908 121.102 120.200 -0.010 0.000 2.373 213 E HA 0.325 4.675 4.350 0.000 0.000 0.263 213 E C -0.222 176.367 176.600 -0.019 0.000 1.073 213 E CA 0.037 56.424 56.400 -0.021 0.000 0.894 213 E CB 0.755 30.429 29.700 -0.044 0.000 1.008 213 E HN 0.405 nan 8.360 nan 0.000 0.420 214 T N -1.230 113.322 114.554 -0.004 0.000 2.829 214 T HA 0.582 4.932 4.350 0.000 0.000 0.282 214 T C 0.036 174.745 174.700 0.014 0.000 0.990 214 T CA -1.105 61.004 62.100 0.014 0.000 1.028 214 T CB 1.589 70.472 68.868 0.025 0.000 0.951 214 T HN 0.477 nan 8.240 nan 0.000 0.460 215 A N 2.456 125.297 122.820 0.036 0.000 2.445 215 A HA 0.456 4.776 4.320 0.000 0.000 0.242 215 A C 1.582 179.194 177.584 0.045 0.000 1.075 215 A CA -0.057 52.007 52.037 0.045 0.000 0.777 215 A CB -0.152 18.908 19.000 0.100 0.000 1.013 215 A HN 1.107 nan 8.150 nan 0.000 0.493 216 T N -0.964 113.610 114.554 0.034 0.000 3.067 216 T HA 0.488 4.838 4.350 0.000 0.000 0.257 216 T C 0.603 175.320 174.700 0.030 0.000 1.105 216 T CA 0.825 62.940 62.100 0.026 0.000 1.104 216 T CB -0.177 68.700 68.868 0.015 0.000 0.925 216 T HN 1.622 nan 8.240 nan 0.000 0.498 217 A N -0.552 122.294 122.820 0.043 0.000 2.583 217 A HA 0.833 5.153 4.320 0.000 0.000 0.289 217 A C 0.360 177.980 177.584 0.060 0.000 1.151 217 A CA -0.288 51.772 52.037 0.038 0.000 0.695 217 A CB 0.846 19.863 19.000 0.028 0.000 1.290 217 A HN 1.433 nan 8.150 nan 0.000 0.419 218 G N -0.475 108.343 108.800 0.030 0.000 2.698 218 G HA2 -0.038 3.922 3.960 0.000 0.000 0.225 218 G HA3 -0.038 3.922 3.960 0.000 0.000 0.225 218 G C 0.548 175.408 174.900 -0.067 0.000 1.345 218 G CA 0.851 45.961 45.100 0.017 0.000 0.871 218 G HN 1.553 nan 8.290 nan 0.000 0.540 219 E N -0.909 119.145 120.200 -0.243 0.000 2.209 219 E HA -0.094 4.256 4.350 0.000 0.000 0.196 219 E C 1.175 177.417 176.600 -0.598 0.000 0.993 219 E CA 1.910 57.949 56.400 -0.602 0.000 0.819 219 E CB -0.080 28.903 29.700 -1.196 0.000 0.745 219 E HN 0.544 nan 8.360 nan 0.000 0.477 220 W N 2.059 123.366 121.300 0.010 0.000 2.818 220 W HA 0.142 4.802 4.660 0.000 0.000 0.403 220 W C -0.187 176.334 176.519 0.005 0.000 0.991 220 W CA -0.579 56.773 57.345 0.011 0.000 1.925 220 W CB -0.300 29.169 29.460 0.016 0.000 1.166 220 W HN 0.134 nan 8.180 nan 0.000 0.605 221 Q N -0.063 119.827 119.800 0.150 0.000 2.349 221 Q HA 0.336 4.676 4.340 0.000 0.000 0.287 221 Q C 1.230 177.278 176.000 0.080 0.000 1.044 221 Q CA 1.512 57.375 55.803 0.100 0.000 0.918 221 Q CB 0.756 29.525 28.738 0.052 0.000 1.242 221 Q HN 0.237 nan 8.270 nan 0.000 0.405 222 G N 1.802 110.643 108.800 0.068 0.000 2.284 222 G HA2 -0.353 3.607 3.960 0.000 0.000 0.247 222 G HA3 -0.353 3.607 3.960 0.000 0.000 0.247 222 G C 0.069 175.008 174.900 0.065 0.000 1.012 222 G CA 0.369 45.501 45.100 0.053 0.000 0.618 222 G HN 0.731 nan 8.290 nan 0.000 0.521 223 K N 2.019 122.479 120.400 0.101 0.000 2.143 223 K HA 0.553 4.873 4.320 0.000 0.000 0.272 223 K C 1.260 177.909 176.600 0.081 0.000 1.001 223 K CA 0.176 56.528 56.287 0.109 0.000 0.915 223 K CB 0.640 33.250 32.500 0.183 0.000 1.047 223 K HN 0.334 nan 8.250 nan 0.000 0.458 224 T N 0.940 115.528 114.554 0.057 0.000 2.802 224 T HA 0.019 4.369 4.350 0.000 0.000 0.305 224 T C 1.296 176.008 174.700 0.019 0.000 1.053 224 T CA -0.666 61.455 62.100 0.035 0.000 1.058 224 T CB 0.422 69.314 68.868 0.040 0.000 0.988 224 T HN 0.392 nan 8.240 nan 0.000 0.539 225 L N 0.375 121.590 121.223 -0.013 0.000 2.141 225 L HA 0.117 4.457 4.340 0.000 0.000 0.209 225 L C 2.867 179.790 176.870 0.089 0.000 1.094 225 L CA 1.468 56.269 54.840 -0.065 0.000 0.763 225 L CB -1.395 40.498 42.059 -0.277 0.000 0.908 225 L HN 0.789 nan 8.230 nan 0.000 0.437 226 R N -0.272 120.329 120.500 0.170 0.000 2.075 226 R HA -0.145 4.195 4.340 0.000 0.000 0.232 226 R C 2.123 178.439 176.300 0.027 0.000 1.126 226 R CA 1.371 57.550 56.100 0.131 0.000 0.963 226 R CB 0.040 30.386 30.300 0.077 0.000 0.858 226 R HN 0.423 nan 8.270 nan 0.000 0.435 227 E N 0.032 120.250 120.200 0.030 0.000 2.072 227 E HA -0.232 4.118 4.350 0.000 0.000 0.191 227 E C 1.876 178.480 176.600 0.008 0.000 0.985 227 E CA 1.284 57.702 56.400 0.030 0.000 0.801 227 E CB -0.058 29.676 29.700 0.057 0.000 0.750 227 E HN 0.437 nan 8.360 nan 0.000 0.452 228 E N 1.014 121.182 120.200 -0.052 0.000 2.085 228 E HA -0.256 4.094 4.350 0.000 0.000 0.194 228 E C 2.071 178.501 176.600 -0.283 0.000 0.994 228 E CA 1.140 57.376 56.400 -0.274 0.000 0.801 228 E CB -0.105 29.325 29.700 -0.450 0.000 0.743 228 E HN 0.211 nan 8.360 nan 0.000 0.453 229 A N 1.295 124.009 122.820 -0.177 0.000 1.892 229 A HA -0.272 4.048 4.320 0.000 0.000 0.218 229 A C 1.967 179.584 177.584 0.055 0.000 1.188 229 A CA 1.973 53.916 52.037 -0.156 0.000 0.631 229 A CB -0.636 18.214 19.000 -0.250 0.000 0.822 229 A HN 0.432 nan 8.150 nan 0.000 0.447 230 E N -0.385 119.828 120.200 0.020 0.000 2.072 230 E HA -0.074 4.277 4.350 0.000 0.000 0.191 230 E C 2.265 178.915 176.600 0.082 0.000 0.985 230 E CA 0.859 57.294 56.400 0.059 0.000 0.801 230 E CB -0.310 29.409 29.700 0.032 0.000 0.750 230 E HN 0.621 nan 8.360 nan 0.000 0.452 231 A N 1.589 124.461 122.820 0.086 0.000 2.019 231 A HA -0.129 4.191 4.320 0.000 0.000 0.219 231 A C 1.911 179.611 177.584 0.192 0.000 1.164 231 A CA 0.890 53.030 52.037 0.172 0.000 0.644 231 A CB -0.225 18.964 19.000 0.316 0.000 0.805 231 A HN 0.045 nan 8.150 nan 0.000 0.449 232 R N -1.282 119.289 120.500 0.119 0.000 2.334 232 R HA 0.175 4.515 4.340 0.000 0.000 0.220 232 R C 1.097 177.440 176.300 0.070 0.000 0.917 232 R CA 0.622 56.797 56.100 0.125 0.000 1.073 232 R CB -0.072 30.269 30.300 0.069 0.000 1.056 232 R HN 0.703 nan 8.270 nan 0.000 0.506 233 G N 0.638 109.480 108.800 0.069 0.000 2.141 233 G HA2 -0.295 3.665 3.960 0.000 0.000 0.231 233 G HA3 -0.295 3.665 3.960 0.000 0.000 0.231 233 G C -0.243 174.626 174.900 -0.052 0.000 0.984 233 G CA -0.319 44.778 45.100 -0.005 0.000 0.660 233 G HN 0.308 nan 8.290 nan 0.000 0.525 234 Y N 1.326 121.605 120.300 -0.036 0.000 2.359 234 Y HA 0.426 4.976 4.550 0.000 0.000 0.330 234 Y C 1.313 177.179 175.900 -0.057 0.000 1.143 234 Y CA 0.106 58.175 58.100 -0.051 0.000 1.318 234 Y CB 0.712 39.129 38.460 -0.072 0.000 1.234 234 Y HN 0.272 nan 8.280 nan 0.000 0.522 235 Q N 3.623 123.474 119.800 0.086 0.000 2.314 235 Q HA 0.298 4.638 4.340 0.000 0.000 0.257 235 Q C -1.332 174.672 176.000 0.006 0.000 0.975 235 Q CA -0.593 55.226 55.803 0.027 0.000 0.933 235 Q CB 0.786 29.526 28.738 0.002 0.000 1.195 235 Q HN 0.410 nan 8.270 nan 0.000 0.426 236 L N 3.795 124.998 121.223 -0.034 0.000 2.265 236 L HA 0.350 4.690 4.340 0.000 0.000 0.289 236 L C -0.451 176.349 176.870 -0.117 0.000 1.033 236 L CA -0.416 54.358 54.840 -0.109 0.000 0.814 236 L CB 1.541 43.521 42.059 -0.132 0.000 1.203 236 L HN 0.437 nan 8.230 nan 0.000 0.423 237 V N 0.452 120.264 119.914 -0.170 0.000 2.628 237 V HA 0.827 4.947 4.120 0.000 0.000 0.306 237 V C 0.253 176.176 176.094 -0.285 0.000 1.045 237 V CA -0.144 62.076 62.300 -0.134 0.000 0.905 237 V CB 1.805 33.611 31.823 -0.028 0.000 0.997 237 V HN 0.742 nan 8.190 nan 0.000 0.436 238 S N 0.464 116.076 115.700 -0.147 0.000 2.780 238 S HA 0.373 4.843 4.470 0.000 0.000 0.248 238 S C -0.111 174.586 174.600 0.162 0.000 1.036 238 S CA 0.135 58.237 58.200 -0.163 0.000 1.061 238 S CB -0.353 62.766 63.200 -0.135 0.000 1.037 238 S HN 1.183 nan 8.310 nan 0.000 0.584 239 D N -0.315 120.266 120.400 0.302 0.000 2.665 239 D HA 0.624 5.264 4.640 0.000 0.000 0.287 239 D C 0.944 177.370 176.300 0.211 0.000 1.266 239 D CA -0.263 53.906 54.000 0.281 0.000 0.830 239 D CB 0.957 41.830 40.800 0.122 0.000 1.356 239 D HN -0.052 nan 8.370 nan 0.000 0.437 240 A N 0.640 123.486 122.820 0.043 0.000 1.883 240 A HA 0.077 4.397 4.320 0.000 0.000 0.217 240 A C 2.208 179.800 177.584 0.013 0.000 1.186 240 A CA 3.355 55.373 52.037 -0.031 0.000 0.624 240 A CB -1.420 17.539 19.000 -0.069 0.000 0.822 240 A HN 0.915 nan 8.150 nan 0.000 0.444 241 A N 0.328 123.162 122.820 0.022 0.000 1.873 241 A HA -0.202 4.118 4.320 0.000 0.000 0.218 241 A C 2.546 180.147 177.584 0.029 0.000 1.193 241 A CA 3.036 55.085 52.037 0.019 0.000 0.629 241 A CB -1.212 17.799 19.000 0.017 0.000 0.826 241 A HN 1.079 nan 8.150 nan 0.000 0.447 242 S N -0.430 115.298 115.700 0.047 0.000 2.402 242 S HA -0.101 4.369 4.470 0.000 0.000 0.229 242 S C 1.826 176.460 174.600 0.055 0.000 1.021 242 S CA 1.269 59.495 58.200 0.042 0.000 0.974 242 S CB -0.659 62.562 63.200 0.035 0.000 0.800 242 S HN 0.531 nan 8.310 nan 0.000 0.484 243 L N 3.003 124.286 121.223 0.101 0.000 1.970 243 L HA -0.041 4.299 4.340 0.000 0.000 0.212 243 L C 1.812 178.706 176.870 0.039 0.000 1.071 243 L CA 1.975 56.881 54.840 0.110 0.000 0.751 243 L CB -1.251 40.901 42.059 0.154 0.000 0.889 243 L HN 0.149 nan 8.230 nan 0.000 0.432 244 N N -0.676 118.033 118.700 0.016 0.000 2.443 244 N HA -0.161 4.580 4.740 0.000 0.000 0.184 244 N C 1.982 177.490 175.510 -0.002 0.000 1.037 244 N CA 1.224 54.271 53.050 -0.005 0.000 0.896 244 N CB -0.288 38.191 38.487 -0.013 0.000 0.959 244 N HN 0.493 nan 8.380 nan 0.000 0.442 245 S N 0.060 115.763 115.700 0.006 0.000 2.453 245 S HA 0.021 4.492 4.470 0.000 0.000 0.231 245 S C 0.643 175.243 174.600 -0.001 0.000 1.005 245 S CA -0.062 58.139 58.200 0.003 0.000 0.949 245 S CB 0.055 63.259 63.200 0.007 0.000 0.774 245 S HN -0.021 nan 8.310 nan 0.000 0.510 246 V N 3.009 122.923 119.914 0.000 0.000 2.493 246 V HA 0.045 4.165 4.120 0.000 0.000 0.292 246 V C 1.368 177.453 176.094 -0.014 0.000 1.016 246 V CA 0.601 62.898 62.300 -0.006 0.000 1.097 246 V CB 0.779 32.599 31.823 -0.004 0.000 0.947 246 V HN 0.398 nan 8.190 nan 0.000 0.479 247 T N 3.994 118.540 114.554 -0.014 0.000 2.976 247 T HA 0.072 4.422 4.350 0.000 0.000 0.257 247 T C 0.504 175.191 174.700 -0.022 0.000 1.051 247 T CA 0.889 62.979 62.100 -0.016 0.000 1.141 247 T CB 0.024 68.885 68.868 -0.011 0.000 0.881 247 T HN 0.945 nan 8.240 nan 0.000 0.461 248 E N -0.532 119.654 120.200 -0.024 0.000 2.423 248 E HA 0.679 5.030 4.350 0.000 0.000 0.280 248 E C -1.939 174.641 176.600 -0.033 0.000 1.030 248 E CA -1.398 54.984 56.400 -0.029 0.000 0.812 248 E CB 1.855 31.541 29.700 -0.023 0.000 1.313 248 E HN 0.042 nan 8.360 nan 0.000 0.456 249 A N 1.913 124.709 122.820 -0.040 0.000 2.465 249 A HA 0.703 5.023 4.320 0.000 0.000 0.292 249 A C -1.441 176.116 177.584 -0.045 0.000 1.041 249 A CA -0.556 51.454 52.037 -0.045 0.000 0.718 249 A CB 0.933 19.906 19.000 -0.044 0.000 1.266 249 A HN 0.811 nan 8.150 nan 0.000 0.403 250 N N 0.668 119.337 118.700 -0.052 0.000 3.449 250 N HA 0.261 5.001 4.740 0.000 0.000 0.312 250 N C 0.194 175.664 175.510 -0.068 0.000 1.582 250 N CA -0.661 52.363 53.050 -0.043 0.000 0.850 250 N CB 0.209 38.679 38.487 -0.029 0.000 1.822 250 N HN 0.193 nan 8.380 nan 0.000 0.577 251 Q N -0.513 119.255 119.800 -0.053 0.000 2.364 251 Q HA -0.036 4.304 4.340 0.000 0.000 0.207 251 Q C 0.621 176.565 176.000 -0.093 0.000 0.970 251 Q CA 1.361 57.122 55.803 -0.070 0.000 0.888 251 Q CB -0.130 28.588 28.738 -0.034 0.000 0.951 251 Q HN 0.626 nan 8.270 nan 0.000 0.469 252 Q N -0.518 119.237 119.800 -0.075 0.000 2.391 252 Q HA 0.138 4.478 4.340 0.000 0.000 0.211 252 Q C 0.495 176.440 176.000 -0.091 0.000 0.908 252 Q CA 0.375 56.136 55.803 -0.070 0.000 0.920 252 Q CB 0.663 29.378 28.738 -0.038 0.000 1.056 252 Q HN 0.069 nan 8.270 nan 0.000 0.523 253 K N 1.440 121.781 120.400 -0.098 0.000 2.954 253 K HA 0.375 4.695 4.320 0.000 0.000 0.171 253 K C -2.749 173.779 176.600 -0.120 0.000 1.079 253 K CA -1.619 54.611 56.287 -0.096 0.000 0.908 253 K CB 1.837 34.305 32.500 -0.054 0.000 1.142 253 K HN -0.026 nan 8.250 nan 0.000 0.613 254 P HA 0.033 nan 4.420 nan 0.000 0.271 254 P C -0.806 176.459 177.300 -0.057 0.000 1.216 254 P CA -0.568 62.396 63.100 -0.227 0.000 0.776 254 P CB 0.598 31.910 31.700 -0.646 0.000 0.881 255 L N 4.749 125.987 121.223 0.025 0.000 2.275 255 L HA 0.552 4.892 4.340 0.000 0.000 0.288 255 L C -1.172 175.758 176.870 0.100 0.000 1.046 255 L CA -0.473 54.400 54.840 0.054 0.000 0.805 255 L CB 0.683 42.748 42.059 0.011 0.000 1.193 255 L HN 0.161 nan 8.230 nan 0.000 0.426 256 L N 5.208 126.460 121.223 0.048 0.000 2.372 256 L HA 0.819 5.159 4.340 0.000 0.000 0.273 256 L C -0.253 176.468 176.870 -0.247 0.000 0.989 256 L CA 0.013 54.800 54.840 -0.089 0.000 0.841 256 L CB 1.491 43.445 42.059 -0.175 0.000 1.225 256 L HN 0.670 nan 8.230 nan 0.000 0.414 257 G N 5.751 114.359 108.800 -0.319 0.000 2.417 257 G HA2 0.600 4.560 3.960 0.000 0.000 0.320 257 G HA3 0.600 4.560 3.960 0.000 0.000 0.320 257 G C -1.221 173.154 174.900 -0.876 0.000 1.204 257 G CA -0.452 44.240 45.100 -0.681 0.000 0.923 257 G HN 0.532 nan 8.290 nan 0.000 0.466 258 L N 3.057 123.705 121.223 -0.958 0.000 2.384 258 L HA 0.320 4.660 4.340 0.000 0.000 0.261 258 L C -0.023 176.497 176.870 -0.584 0.000 1.024 258 L CA -0.650 53.801 54.840 -0.648 0.000 0.899 258 L CB 0.992 42.735 42.059 -0.526 0.000 1.243 258 L HN 0.544 nan 8.230 nan 0.000 0.449 259 F N 1.321 121.228 119.950 -0.071 0.000 2.789 259 F HA 0.385 4.912 4.527 0.000 0.000 0.300 259 F C 1.218 177.002 175.800 -0.026 0.000 1.132 259 F CA -0.154 57.818 58.000 -0.046 0.000 1.404 259 F CB 0.228 39.203 39.000 -0.040 0.000 1.114 259 F HN 0.434 nan 8.300 nan 0.000 0.584 260 A N -0.815 122.063 122.820 0.096 0.000 2.612 260 A HA 0.478 4.798 4.320 0.000 0.000 0.293 260 A C -0.029 177.584 177.584 0.049 0.000 1.075 260 A CA -0.606 51.477 52.037 0.077 0.000 0.680 260 A CB 0.509 19.567 19.000 0.096 0.000 1.279 260 A HN -0.076 nan 8.150 nan 0.000 0.411 261 D N 0.434 120.864 120.400 0.051 0.000 2.084 261 D HA 0.126 4.766 4.640 0.000 0.000 0.196 261 D C 1.521 177.869 176.300 0.081 0.000 0.985 261 D CA 2.468 56.502 54.000 0.056 0.000 0.826 261 D CB 0.002 40.830 40.800 0.048 0.000 0.978 261 D HN 0.692 nan 8.370 nan 0.000 0.456 262 G N -0.772 108.077 108.800 0.082 0.000 3.365 262 G HA2 0.211 4.171 3.960 0.000 0.000 0.185 262 G HA3 0.211 4.171 3.960 0.000 0.000 0.185 262 G C -0.184 174.784 174.900 0.113 0.000 1.565 262 G CA -0.457 44.705 45.100 0.103 0.000 0.984 262 G HN 0.143 nan 8.290 nan 0.000 0.604 263 N N -0.049 118.720 118.700 0.116 0.000 2.503 263 N HA 0.358 5.098 4.740 0.000 0.000 0.267 263 N C 0.165 175.725 175.510 0.082 0.000 1.214 263 N CA -0.131 52.986 53.050 0.111 0.000 0.959 263 N CB 0.972 39.526 38.487 0.113 0.000 1.142 263 N HN 0.245 nan 8.380 nan 0.000 0.455 264 M N 1.666 121.310 119.600 0.073 0.000 2.248 264 M HA 0.158 4.638 4.480 0.000 0.000 0.337 264 M C -2.025 174.296 176.300 0.036 0.000 1.121 264 M CA -1.234 54.101 55.300 0.058 0.000 1.155 264 M CB 0.242 32.869 32.600 0.045 0.000 1.514 264 M HN 0.294 nan 8.290 nan 0.000 0.452 265 P HA 0.071 nan 4.420 nan 0.000 0.269 265 P C -0.958 176.348 177.300 0.011 0.000 1.209 265 P CA -0.516 62.599 63.100 0.025 0.000 0.776 265 P CB 0.140 31.857 31.700 0.028 0.000 0.876 266 V N 1.351 121.274 119.914 0.015 0.000 2.811 266 V HA 0.227 4.347 4.120 0.000 0.000 0.302 266 V C 1.488 177.596 176.094 0.023 0.000 1.063 266 V CA -0.183 62.117 62.300 -0.001 0.000 1.088 266 V CB 0.546 32.371 31.823 0.004 0.000 0.982 266 V HN 0.437 nan 8.190 nan 0.000 0.485 267 R N 1.525 122.020 120.500 -0.008 0.000 2.073 267 R HA 0.068 4.408 4.340 0.000 0.000 0.229 267 R C -0.044 176.462 176.300 0.344 0.000 1.120 267 R CA 1.297 57.443 56.100 0.077 0.000 0.967 267 R CB 0.077 30.337 30.300 -0.066 0.000 0.862 267 R HN 0.730 nan 8.270 nan 0.000 0.436 268 W N -0.051 121.238 121.300 -0.018 0.000 2.647 268 W HA 0.461 5.121 4.660 0.000 0.000 0.353 268 W C -0.566 175.940 176.519 -0.021 0.000 1.080 268 W CA -1.227 56.107 57.345 -0.018 0.000 1.208 268 W CB 0.406 29.848 29.460 -0.031 0.000 1.396 268 W HN -0.165 nan 8.180 nan 0.000 0.573 269 L N 1.269 122.623 121.223 0.218 0.000 2.342 269 L HA 0.941 5.281 4.340 0.000 0.000 0.271 269 L C 0.173 177.092 176.870 0.082 0.000 1.008 269 L CA -0.198 54.709 54.840 0.112 0.000 0.818 269 L CB 1.948 44.046 42.059 0.065 0.000 1.296 269 L HN 0.514 nan 8.230 nan 0.000 0.427 270 G N 2.468 111.304 108.800 0.060 0.000 2.547 270 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 270 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 270 G C -3.215 171.705 174.900 0.033 0.000 1.471 270 G CA -0.704 44.422 45.100 0.043 0.000 0.798 270 G HN 0.419 nan 8.290 nan 0.000 0.504 271 P HA 0.297 nan 4.420 nan 0.000 0.276 271 P C -0.634 176.677 177.300 0.019 0.000 1.261 271 P CA -0.419 62.696 63.100 0.024 0.000 0.800 271 P CB 1.365 33.081 31.700 0.028 0.000 1.066 272 K N 0.515 120.920 120.400 0.008 0.000 2.218 272 K HA 0.446 4.766 4.320 0.000 0.000 0.276 272 K C 0.013 176.618 176.600 0.008 0.000 1.022 272 K CA -0.593 55.686 56.287 -0.014 0.000 0.946 272 K CB 0.505 32.991 32.500 -0.023 0.000 1.000 272 K HN 0.541 nan 8.250 nan 0.000 0.468 273 A N 2.551 125.370 122.820 -0.000 0.000 2.483 273 A HA 0.204 4.524 4.320 0.000 0.000 0.238 273 A C 0.030 177.657 177.584 0.072 0.000 1.070 273 A CA 0.227 52.307 52.037 0.071 0.000 0.770 273 A CB 0.007 19.097 19.000 0.150 0.000 1.008 273 A HN 0.867 nan 8.150 nan 0.000 0.497 274 T N -1.311 113.306 114.554 0.104 0.000 2.887 274 T HA 0.492 4.842 4.350 0.000 0.000 0.292 274 T C -0.567 174.233 174.700 0.167 0.000 1.087 274 T CA -0.545 61.626 62.100 0.118 0.000 1.009 274 T CB 0.766 69.691 68.868 0.095 0.000 1.203 274 T HN 0.683 nan 8.240 nan 0.000 0.518 275 Y N 1.935 122.256 120.300 0.036 0.000 2.605 275 Y HA 0.165 4.715 4.550 0.000 0.000 0.336 275 Y C 1.213 177.159 175.900 0.075 0.000 1.111 275 Y CA 0.408 58.509 58.100 0.002 0.000 1.422 275 Y CB -1.144 37.259 38.460 -0.095 0.000 1.193 275 Y HN 1.006 nan 8.280 nan 0.000 0.526 276 H N 2.151 121.004 119.070 -0.362 0.000 2.936 276 H HA -0.209 4.348 4.556 0.000 0.000 0.276 276 H C 1.465 176.718 175.328 -0.126 0.000 1.216 276 H CA -0.007 55.841 56.048 -0.333 0.000 1.132 276 H CB -1.058 28.404 29.762 -0.500 0.000 1.303 276 H HN 0.958 nan 8.280 nan 0.000 0.370 277 G N 1.361 110.203 108.800 0.070 0.000 2.442 277 G HA2 -0.328 3.632 3.960 0.000 0.000 0.219 277 G HA3 -0.328 3.632 3.960 0.000 0.000 0.219 277 G C 1.630 176.555 174.900 0.042 0.000 1.141 277 G CA 0.939 46.077 45.100 0.063 0.000 0.763 277 G HN 0.691 nan 8.290 nan 0.000 0.554 278 N N 0.828 119.548 118.700 0.034 0.000 2.453 278 N HA -0.033 4.707 4.740 0.000 0.000 0.183 278 N C 1.918 177.420 175.510 -0.013 0.000 1.041 278 N CA 1.010 54.069 53.050 0.016 0.000 0.900 278 N CB -0.173 38.322 38.487 0.013 0.000 0.961 278 N HN 0.468 nan 8.380 nan 0.000 0.443 279 I N 0.148 120.695 120.570 -0.038 0.000 3.039 279 I HA 0.007 4.177 4.170 0.000 0.000 0.270 279 I C 1.008 177.104 176.117 -0.035 0.000 1.150 279 I CA 0.462 61.721 61.300 -0.069 0.000 1.448 279 I CB 0.012 37.906 38.000 -0.175 0.000 1.197 279 I HN -0.160 nan 8.210 nan 0.000 0.450 280 D N 1.207 121.602 120.400 -0.008 0.000 2.333 280 D HA 0.094 4.734 4.640 0.000 0.000 0.208 280 D C 0.460 176.770 176.300 0.018 0.000 0.984 280 D CA 0.810 54.817 54.000 0.012 0.000 0.873 280 D CB 0.343 41.164 40.800 0.035 0.000 0.935 280 D HN 0.249 nan 8.370 nan 0.000 0.521 281 K N 0.897 121.309 120.400 0.020 0.000 2.328 281 K HA 0.401 4.721 4.320 0.000 0.000 0.246 281 K C -2.486 174.126 176.600 0.021 0.000 0.955 281 K CA -1.720 54.582 56.287 0.024 0.000 0.817 281 K CB 2.550 35.070 32.500 0.033 0.000 1.208 281 K HN -0.131 nan 8.250 nan 0.000 0.432 282 P HA 0.088 nan 4.420 nan 0.000 0.274 282 P C -0.893 176.425 177.300 0.030 0.000 1.246 282 P CA -0.464 62.648 63.100 0.020 0.000 0.795 282 P CB 0.610 32.320 31.700 0.016 0.000 1.006 283 A N 1.253 124.092 122.820 0.031 0.000 2.511 283 A HA 0.320 4.640 4.320 0.000 0.000 0.242 283 A C 0.569 178.184 177.584 0.053 0.000 1.069 283 A CA -0.241 51.824 52.037 0.046 0.000 0.763 283 A CB -0.457 18.569 19.000 0.043 0.000 1.001 283 A HN 0.482 nan 8.150 nan 0.000 0.498 284 V N 1.402 121.359 119.914 0.072 0.000 2.834 284 V HA 0.882 5.002 4.120 0.000 0.000 0.313 284 V C -0.041 176.118 176.094 0.108 0.000 1.060 284 V CA -0.200 62.142 62.300 0.070 0.000 0.989 284 V CB 1.823 33.681 31.823 0.059 0.000 1.041 284 V HN 0.840 nan 8.190 nan 0.000 0.459 285 T N 3.550 118.153 114.554 0.081 0.000 2.840 285 T HA 0.427 4.777 4.350 0.000 0.000 0.287 285 T C -0.272 174.450 174.700 0.037 0.000 0.991 285 T CA -0.252 61.911 62.100 0.105 0.000 0.964 285 T CB 0.764 69.654 68.868 0.038 0.000 0.954 285 T HN 1.054 nan 8.240 nan 0.000 0.438 286 c N 3.575 122.190 118.600 0.026 0.000 2.676 286 c HA 0.649 5.219 4.570 0.000 0.000 0.416 286 c C 1.410 175.340 174.090 -0.267 0.000 1.299 286 c CA -0.621 55.634 56.329 -0.123 0.000 2.048 286 c CB -0.597 41.802 42.510 -0.185 0.000 2.713 286 c HN 1.017 nan 8.230 nan 0.000 0.624 287 T N -0.190 114.231 114.554 -0.222 0.000 2.906 287 T HA 0.616 4.966 4.350 0.000 0.000 0.295 287 T C -3.176 171.401 174.700 -0.204 0.000 1.075 287 T CA -1.862 60.104 62.100 -0.223 0.000 1.005 287 T CB 1.598 70.407 68.868 -0.097 0.000 1.136 287 T HN 0.338 nan 8.240 nan 0.000 0.498 288 P HA 0.253 nan 4.420 nan 0.000 0.272 288 P C -0.556 176.774 177.300 0.050 0.000 1.223 288 P CA -0.477 62.616 63.100 -0.011 0.000 0.784 288 P CB 0.292 31.989 31.700 -0.005 0.000 0.923 289 N N 3.688 122.457 118.700 0.115 0.000 2.406 289 N HA 0.036 4.776 4.740 0.000 0.000 0.265 289 N C -1.259 174.282 175.510 0.052 0.000 1.203 289 N CA -1.935 51.165 53.050 0.083 0.000 0.945 289 N CB -0.058 38.486 38.487 0.094 0.000 1.165 289 N HN 0.253 nan 8.380 nan 0.000 0.485 290 P HA -0.151 nan 4.420 nan 0.000 0.222 290 P C 0.273 177.587 177.300 0.023 0.000 1.147 290 P CA 1.217 64.331 63.100 0.023 0.000 0.790 290 P CB 0.425 32.134 31.700 0.016 0.000 0.780 291 Q N -0.570 119.247 119.800 0.027 0.000 2.424 291 Q HA 0.037 4.377 4.340 0.000 0.000 0.204 291 Q C 1.234 177.250 176.000 0.026 0.000 0.933 291 Q CA 0.060 55.878 55.803 0.025 0.000 0.929 291 Q CB -0.147 28.607 28.738 0.026 0.000 1.037 291 Q HN 0.300 nan 8.270 nan 0.000 0.511 292 R N 2.743 123.261 120.500 0.030 0.000 2.343 292 R HA 0.054 4.395 4.340 0.000 0.000 0.326 292 R C -0.186 176.126 176.300 0.020 0.000 1.055 292 R CA -0.087 56.029 56.100 0.027 0.000 0.961 292 R CB 0.267 30.587 30.300 0.033 0.000 0.978 292 R HN 0.047 nan 8.270 nan 0.000 0.443 293 N N 2.963 121.674 118.700 0.018 0.000 2.492 293 N HA -0.082 4.659 4.740 0.000 0.000 0.262 293 N C 0.064 175.577 175.510 0.006 0.000 1.202 293 N CA 0.144 53.203 53.050 0.014 0.000 0.926 293 N CB 0.859 39.358 38.487 0.019 0.000 1.078 293 N HN 0.615 nan 8.380 nan 0.000 0.454 294 D N 0.880 121.282 120.400 0.004 0.000 2.265 294 D HA -0.139 4.502 4.640 0.000 0.000 0.208 294 D C 1.444 177.735 176.300 -0.013 0.000 0.977 294 D CA 1.183 55.180 54.000 -0.004 0.000 0.871 294 D CB 0.091 40.891 40.800 -0.001 0.000 0.925 294 D HN 0.592 nan 8.370 nan 0.000 0.485 295 S N -0.137 115.559 115.700 -0.005 0.000 2.607 295 S HA 0.026 4.496 4.470 0.000 0.000 0.224 295 S C 0.900 175.488 174.600 -0.019 0.000 0.969 295 S CA -0.268 57.929 58.200 -0.005 0.000 0.927 295 S CB 0.005 63.214 63.200 0.015 0.000 0.772 295 S HN -0.101 nan 8.310 nan 0.000 0.533 296 V N 3.868 123.762 119.914 -0.033 0.000 2.461 296 V HA 0.343 4.463 4.120 0.000 0.000 0.275 296 V C -2.210 173.777 176.094 -0.178 0.000 1.047 296 V CA -1.918 60.336 62.300 -0.076 0.000 0.955 296 V CB 0.634 32.438 31.823 -0.032 0.000 0.988 296 V HN 0.223 nan 8.190 nan 0.000 0.471 297 P HA 0.210 nan 4.420 nan 0.000 0.272 297 P C 0.007 177.138 177.300 -0.281 0.000 1.223 297 P CA -0.087 62.781 63.100 -0.387 0.000 0.784 297 P CB 0.377 31.653 31.700 -0.706 0.000 0.923 298 T N -0.565 113.870 114.554 -0.199 0.000 2.918 298 T HA 0.197 4.547 4.350 0.000 0.000 0.283 298 T C 1.028 175.631 174.700 -0.161 0.000 1.001 298 T CA -0.692 61.320 62.100 -0.147 0.000 1.041 298 T CB 0.449 69.256 68.868 -0.101 0.000 1.028 298 T HN 0.146 nan 8.240 nan 0.000 0.511 299 L N 1.614 122.754 121.223 -0.137 0.000 2.081 299 L HA 0.023 4.363 4.340 0.000 0.000 0.212 299 L C 2.650 179.444 176.870 -0.126 0.000 1.080 299 L CA 2.418 57.180 54.840 -0.130 0.000 0.754 299 L CB -1.366 40.618 42.059 -0.124 0.000 0.893 299 L HN 0.944 nan 8.230 nan 0.000 0.433 300 A N -1.451 121.299 122.820 -0.117 0.000 1.929 300 A HA -0.203 4.117 4.320 0.000 0.000 0.216 300 A C 2.159 179.680 177.584 -0.105 0.000 1.176 300 A CA 1.486 53.460 52.037 -0.104 0.000 0.628 300 A CB -0.447 18.501 19.000 -0.087 0.000 0.816 300 A HN 0.643 nan 8.150 nan 0.000 0.444 301 Q N -0.834 118.896 119.800 -0.117 0.000 2.119 301 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 301 Q C 2.168 178.088 176.000 -0.133 0.000 0.972 301 Q CA 1.592 57.323 55.803 -0.120 0.000 0.847 301 Q CB -0.281 28.376 28.738 -0.135 0.000 0.903 301 Q HN 0.696 nan 8.270 nan 0.000 0.433 302 M N -0.238 119.268 119.600 -0.157 0.000 2.132 302 M HA -0.122 4.358 4.480 0.000 0.000 0.263 302 M C 2.140 178.370 176.300 -0.116 0.000 1.065 302 M CA 1.311 56.529 55.300 -0.137 0.000 1.122 302 M CB -0.331 32.186 32.600 -0.139 0.000 1.365 302 M HN 0.162 nan 8.290 nan 0.000 0.411 303 T N 0.008 114.490 114.554 -0.122 0.000 2.708 303 T HA -0.175 4.175 4.350 0.000 0.000 0.266 303 T C 1.343 175.955 174.700 -0.148 0.000 1.037 303 T CA 1.820 63.841 62.100 -0.131 0.000 1.146 303 T CB -0.391 68.406 68.868 -0.119 0.000 0.865 303 T HN 0.366 nan 8.240 nan 0.000 0.435 304 D N 0.688 121.014 120.400 -0.124 0.000 2.084 304 D HA -0.100 4.540 4.640 0.000 0.000 0.194 304 D C 2.190 178.409 176.300 -0.135 0.000 0.990 304 D CA 1.186 55.116 54.000 -0.116 0.000 0.826 304 D CB -0.138 40.613 40.800 -0.082 0.000 0.971 304 D HN 0.074 nan 8.370 nan 0.000 0.453 305 K N 0.450 120.781 120.400 -0.116 0.000 2.032 305 K HA -0.049 4.271 4.320 0.000 0.000 0.209 305 K C 1.865 178.376 176.600 -0.149 0.000 1.048 305 K CA 1.630 57.852 56.287 -0.108 0.000 0.927 305 K CB -0.887 31.568 32.500 -0.075 0.000 0.712 305 K HN 0.137 nan 8.250 nan 0.000 0.441 306 A N 0.933 123.654 122.820 -0.165 0.000 1.873 306 A HA -0.190 4.130 4.320 0.000 0.000 0.218 306 A C 2.300 179.659 177.584 -0.374 0.000 1.193 306 A CA 2.090 53.995 52.037 -0.220 0.000 0.629 306 A CB -0.891 17.992 19.000 -0.195 0.000 0.826 306 A HN 0.370 nan 8.150 nan 0.000 0.447 307 I N -0.566 119.748 120.570 -0.426 0.000 2.248 307 I HA -0.289 3.881 4.170 0.000 0.000 0.248 307 I C 2.637 178.412 176.117 -0.570 0.000 1.107 307 I CA 1.911 62.809 61.300 -0.669 0.000 1.373 307 I CB -0.442 37.203 38.000 -0.591 0.000 1.055 307 I HN 0.595 nan 8.210 nan 0.000 0.418 308 E N 1.483 121.491 120.200 -0.321 0.000 2.047 308 E HA -0.201 4.149 4.350 0.000 0.000 0.191 308 E C 2.412 178.902 176.600 -0.182 0.000 0.987 308 E CA 1.157 57.444 56.400 -0.189 0.000 0.799 308 E CB 0.026 29.659 29.700 -0.112 0.000 0.752 308 E HN 0.463 nan 8.360 nan 0.000 0.449 309 L N 0.367 121.473 121.223 -0.195 0.000 2.027 309 L HA -0.196 4.144 4.340 0.000 0.000 0.206 309 L C 2.683 179.433 176.870 -0.200 0.000 1.074 309 L CA 0.518 55.265 54.840 -0.155 0.000 0.745 309 L CB -0.420 41.560 42.059 -0.131 0.000 0.898 309 L HN 0.226 nan 8.230 nan 0.000 0.433 310 L N 0.174 121.183 121.223 -0.357 0.000 2.083 310 L HA -0.177 4.163 4.340 0.000 0.000 0.209 310 L C 2.836 179.462 176.870 -0.408 0.000 1.083 310 L CA 1.998 56.553 54.840 -0.476 0.000 0.752 310 L CB -0.916 40.582 42.059 -0.934 0.000 0.899 310 L HN 0.365 nan 8.230 nan 0.000 0.433 311 S N -1.681 113.760 115.700 -0.431 0.000 2.547 311 S HA -0.118 4.352 4.470 0.000 0.000 0.235 311 S C 1.685 176.343 174.600 0.097 0.000 0.980 311 S CA 0.407 58.609 58.200 0.004 0.000 0.941 311 S CB -0.434 62.829 63.200 0.106 0.000 0.763 311 S HN 0.436 nan 8.310 nan 0.000 0.532 312 K N 1.425 121.832 120.400 0.011 0.000 2.366 312 K HA 0.089 4.409 4.320 0.000 0.000 0.198 312 K C 0.596 177.230 176.600 0.058 0.000 1.044 312 K CA 0.075 56.382 56.287 0.034 0.000 0.973 312 K CB -0.267 32.233 32.500 -0.000 0.000 0.767 312 K HN 0.401 nan 8.250 nan 0.000 0.475 313 N N 2.061 120.810 118.700 0.081 0.000 2.470 313 N HA -0.051 4.689 4.740 0.000 0.000 0.268 313 N C 0.553 176.134 175.510 0.118 0.000 1.136 313 N CA 0.335 53.442 53.050 0.095 0.000 0.961 313 N CB 1.208 39.764 38.487 0.115 0.000 1.067 313 N HN -0.018 nan 8.380 nan 0.000 0.468 314 E N 3.167 123.418 120.200 0.084 0.000 2.208 314 E HA -0.095 4.255 4.350 0.000 0.000 0.193 314 E C 0.878 177.522 176.600 0.073 0.000 0.988 314 E CA 0.993 57.438 56.400 0.076 0.000 0.828 314 E CB 0.231 29.963 29.700 0.053 0.000 0.763 314 E HN 0.607 nan 8.360 nan 0.000 0.478 315 K N -0.446 119.997 120.400 0.072 0.000 2.296 315 K HA 0.063 4.383 4.320 0.000 0.000 0.200 315 K C 0.701 177.339 176.600 0.062 0.000 1.048 315 K CA 0.636 56.958 56.287 0.058 0.000 0.966 315 K CB 0.434 32.965 32.500 0.051 0.000 0.754 315 K HN 0.188 nan 8.250 nan 0.000 0.466 316 G N -0.012 108.851 108.800 0.105 0.000 2.408 316 G HA2 0.012 3.972 3.960 0.000 0.000 0.682 316 G HA3 0.012 3.972 3.960 0.000 0.000 0.682 316 G C -1.172 173.838 174.900 0.183 0.000 1.303 316 G CA -0.593 44.562 45.100 0.091 0.000 0.966 316 G HN 0.171 nan 8.290 nan 0.000 0.560 317 F N -2.082 117.910 119.950 0.069 0.000 2.662 317 F HA 0.891 5.418 4.527 0.000 0.000 0.312 317 F C -1.158 174.708 175.800 0.109 0.000 1.113 317 F CA -2.072 55.969 58.000 0.068 0.000 0.951 317 F CB 1.773 40.777 39.000 0.006 0.000 1.344 317 F HN 0.962 nan 8.300 nan 0.000 0.462 318 F N 3.625 123.710 119.950 0.224 0.000 2.518 318 F HA 0.800 5.327 4.527 0.000 0.000 0.323 318 F C -2.182 173.755 175.800 0.230 0.000 1.129 318 F CA -1.226 56.848 58.000 0.123 0.000 0.920 318 F CB 1.806 40.837 39.000 0.053 0.000 1.160 318 F HN 0.731 nan 8.300 nan 0.000 0.440 319 L N 5.991 126.751 121.223 -0.773 0.000 2.410 319 L HA 0.526 4.866 4.340 0.000 0.000 0.270 319 L C -1.568 174.821 176.870 -0.801 0.000 0.983 319 L CA -0.274 54.215 54.840 -0.584 0.000 0.822 319 L CB 2.043 44.018 42.059 -0.141 0.000 1.285 319 L HN 0.782 nan 8.230 nan 0.000 0.409 320 Q N 3.679 123.154 119.800 -0.541 0.000 2.333 320 Q HA 0.760 5.100 4.340 0.000 0.000 0.267 320 Q C -1.940 173.979 176.000 -0.137 0.000 1.012 320 Q CA -0.752 54.885 55.803 -0.277 0.000 0.824 320 Q CB 2.062 30.807 28.738 0.012 0.000 1.290 320 Q HN 0.648 nan 8.270 nan 0.000 0.449 321 V N 3.444 123.281 119.914 -0.128 0.000 2.604 321 V HA 0.491 4.611 4.120 0.000 0.000 0.305 321 V C -0.746 175.294 176.094 -0.091 0.000 1.043 321 V CA -0.714 61.525 62.300 -0.102 0.000 0.888 321 V CB 1.769 33.518 31.823 -0.122 0.000 0.995 321 V HN 0.824 nan 8.190 nan 0.000 0.429 322 E N 2.516 122.675 120.200 -0.068 0.000 2.246 322 E HA 0.541 4.891 4.350 0.000 0.000 0.266 322 E C -0.260 176.288 176.600 -0.087 0.000 0.880 322 E CA -0.621 55.737 56.400 -0.069 0.000 0.762 322 E CB 2.111 31.799 29.700 -0.022 0.000 1.180 322 E HN 0.864 nan 8.360 nan 0.000 0.416 323 G N 2.929 111.662 108.800 -0.112 0.000 2.807 323 G HA2 0.389 4.349 3.960 0.000 0.000 0.316 323 G HA3 0.389 4.349 3.960 0.000 0.000 0.316 323 G C 0.643 175.477 174.900 -0.109 0.000 0.900 323 G CA 0.294 45.320 45.100 -0.123 0.000 1.499 323 G HN 0.541 nan 8.290 nan 0.000 0.484 324 A N 1.976 124.738 122.820 -0.096 0.000 1.930 324 A HA 0.022 4.342 4.320 0.000 0.000 0.217 324 A C 2.432 179.975 177.584 -0.068 0.000 1.175 324 A CA 1.701 53.677 52.037 -0.102 0.000 0.627 324 A CB -0.134 18.777 19.000 -0.147 0.000 0.815 324 A HN 0.483 nan 8.150 nan 0.000 0.443 325 S N -0.182 115.483 115.700 -0.057 0.000 2.603 325 S HA 0.073 4.543 4.470 0.000 0.000 0.229 325 S C 1.486 176.060 174.600 -0.042 0.000 0.972 325 S CA 0.362 58.546 58.200 -0.028 0.000 0.935 325 S CB -0.545 62.639 63.200 -0.027 0.000 0.769 325 S HN 0.533 nan 8.310 nan 0.000 0.536 326 I N 1.344 121.871 120.570 -0.072 0.000 2.179 326 I HA -0.223 3.947 4.170 0.000 0.000 0.242 326 I C 2.392 178.468 176.117 -0.068 0.000 1.088 326 I CA 1.549 62.794 61.300 -0.093 0.000 1.357 326 I CB -0.417 37.515 38.000 -0.114 0.000 1.051 326 I HN 0.267 nan 8.210 nan 0.000 0.409 327 D N 1.059 121.460 120.400 0.001 0.000 2.092 327 D HA -0.222 4.418 4.640 0.000 0.000 0.193 327 D C 2.130 178.522 176.300 0.153 0.000 0.994 327 D CA 1.654 55.724 54.000 0.116 0.000 0.828 327 D CB 0.099 41.052 40.800 0.254 0.000 0.963 327 D HN 0.035 nan 8.370 nan 0.000 0.450 328 K N -0.391 120.137 120.400 0.213 0.000 2.044 328 K HA -0.147 4.173 4.320 0.000 0.000 0.210 328 K C 2.292 178.967 176.600 0.125 0.000 1.049 328 K CA 1.338 57.771 56.287 0.243 0.000 0.927 328 K CB -0.016 32.577 32.500 0.155 0.000 0.713 328 K HN 0.185 nan 8.250 nan 0.000 0.443 329 Q N -0.169 119.641 119.800 0.016 0.000 2.230 329 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 329 Q C 1.626 177.558 176.000 -0.112 0.000 0.963 329 Q CA 1.151 56.930 55.803 -0.039 0.000 0.866 329 Q CB -0.262 28.449 28.738 -0.046 0.000 0.931 329 Q HN 0.422 nan 8.270 nan 0.000 0.452 330 N N -0.522 118.060 118.700 -0.197 0.000 2.171 330 N HA -0.131 4.609 4.740 0.000 0.000 0.184 330 N C 1.712 177.022 175.510 -0.332 0.000 1.021 330 N CA 0.486 53.321 53.050 -0.357 0.000 0.854 330 N CB 0.176 38.094 38.487 -0.949 0.000 0.994 330 N HN 0.225 nan 8.380 nan 0.000 0.426 331 H N -0.203 118.801 119.070 -0.111 0.000 2.357 331 H HA 0.027 4.583 4.556 0.000 0.000 0.301 331 H C 1.707 177.015 175.328 -0.034 0.000 1.082 331 H CA 1.390 57.495 56.048 0.095 0.000 1.342 331 H CB -0.222 29.653 29.762 0.187 0.000 1.389 331 H HN 0.307 nan 8.280 nan 0.000 0.511 332 A N 0.459 123.302 122.820 0.039 0.000 2.206 332 A HA 0.319 4.639 4.320 0.000 0.000 0.211 332 A C 1.560 179.022 177.584 -0.202 0.000 1.158 332 A CA 0.927 52.935 52.037 -0.048 0.000 0.761 332 A CB -0.328 18.660 19.000 -0.021 0.000 0.801 332 A HN 0.453 nan 8.150 nan 0.000 0.473 333 A N -0.878 121.671 122.820 -0.452 0.000 2.846 333 A HA -0.230 4.090 4.320 0.000 0.000 0.287 333 A C 0.141 177.379 177.584 -0.576 0.000 1.469 333 A CA 1.076 52.498 52.037 -1.024 0.000 0.757 333 A CB -2.573 15.983 19.000 -0.739 0.000 1.033 333 A HN 0.778 nan 8.150 nan 0.000 0.516 334 N N -0.462 118.049 118.700 -0.314 0.000 2.706 334 N HA 0.542 5.282 4.740 0.000 0.000 0.240 334 N C -1.576 173.927 175.510 -0.010 0.000 1.039 334 N CA -1.979 51.008 53.050 -0.106 0.000 0.888 334 N CB 1.121 39.572 38.487 -0.061 0.000 1.128 334 N HN 0.072 nan 8.380 nan 0.000 0.512 335 P HA -0.186 nan 4.420 nan 0.000 0.214 335 P C 0.895 178.207 177.300 0.019 0.000 1.163 335 P CA 1.005 64.174 63.100 0.115 0.000 0.889 335 P CB 0.242 32.023 31.700 0.135 0.000 0.790 336 c N -1.039 117.573 118.600 0.019 0.000 2.413 336 c HA -0.076 4.494 4.570 0.000 0.000 0.276 336 c C 2.966 177.107 174.090 0.086 0.000 1.236 336 c CA 1.663 58.033 56.329 0.069 0.000 1.735 336 c CB -2.057 40.517 42.510 0.106 0.000 2.031 336 c HN 0.323 nan 8.230 nan 0.000 0.474 337 G N -0.971 107.852 108.800 0.039 0.000 2.418 337 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 337 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 337 G C 1.589 176.435 174.900 -0.091 0.000 1.158 337 G CA 0.919 46.015 45.100 -0.006 0.000 0.771 337 G HN 0.683 nan 8.290 nan 0.000 0.545 338 Q N -0.160 119.597 119.800 -0.072 0.000 2.046 338 Q HA -0.039 4.301 4.340 0.000 0.000 0.200 338 Q C 2.588 178.492 176.000 -0.161 0.000 0.975 338 Q CA 1.095 56.840 55.803 -0.095 0.000 0.836 338 Q CB -0.192 28.526 28.738 -0.033 0.000 0.896 338 Q HN 0.545 nan 8.270 nan 0.000 0.428 339 I N 0.290 120.759 120.570 -0.167 0.000 2.315 339 I HA -0.175 3.995 4.170 0.000 0.000 0.248 339 I C 2.306 178.085 176.117 -0.563 0.000 1.117 339 I CA 1.035 62.193 61.300 -0.236 0.000 1.404 339 I CB -0.486 37.420 38.000 -0.157 0.000 1.071 339 I HN 0.343 nan 8.210 nan 0.000 0.419 340 G N 0.310 108.612 108.800 -0.830 0.000 2.422 340 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 340 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 340 G C 1.517 175.954 174.900 -0.771 0.000 1.146 340 G CA 0.462 44.682 45.100 -1.467 0.000 0.769 340 G HN 0.275 nan 8.290 nan 0.000 0.547 341 E N 0.423 120.351 120.200 -0.454 0.000 2.274 341 E HA -0.033 4.317 4.350 0.000 0.000 0.194 341 E C 2.591 179.011 176.600 -0.299 0.000 0.996 341 E CA 0.870 57.087 56.400 -0.305 0.000 0.840 341 E CB -0.370 29.210 29.700 -0.201 0.000 0.772 341 E HN 0.350 nan 8.360 nan 0.000 0.491 342 T N 0.615 114.974 114.554 -0.326 0.000 2.937 342 T HA -0.021 4.329 4.350 0.000 0.000 0.260 342 T C 2.137 176.587 174.700 -0.416 0.000 1.051 342 T CA 0.560 62.462 62.100 -0.331 0.000 1.141 342 T CB -0.020 68.693 68.868 -0.257 0.000 0.879 342 T HN -0.039 nan 8.240 nan 0.000 0.459 343 V N 2.028 121.710 119.914 -0.385 0.000 2.358 343 V HA -0.164 3.956 4.120 0.000 0.000 0.246 343 V C 2.433 178.370 176.094 -0.263 0.000 1.047 343 V CA 1.867 63.998 62.300 -0.281 0.000 1.035 343 V CB -0.547 31.113 31.823 -0.272 0.000 0.658 343 V HN 0.457 nan 8.190 nan 0.000 0.452 344 D N 0.044 120.265 120.400 -0.299 0.000 2.092 344 D HA -0.207 4.433 4.640 0.000 0.000 0.193 344 D C 1.972 178.148 176.300 -0.208 0.000 0.994 344 D CA 1.622 55.488 54.000 -0.223 0.000 0.828 344 D CB -0.213 40.453 40.800 -0.224 0.000 0.963 344 D HN 0.292 nan 8.370 nan 0.000 0.450 345 L N 0.534 121.611 121.223 -0.243 0.000 2.083 345 L HA -0.097 4.243 4.340 0.000 0.000 0.209 345 L C 1.721 178.440 176.870 -0.251 0.000 1.083 345 L CA 2.129 56.830 54.840 -0.233 0.000 0.752 345 L CB -0.925 40.987 42.059 -0.245 0.000 0.899 345 L HN 0.073 nan 8.230 nan 0.000 0.433 346 D N -0.721 119.482 120.400 -0.328 0.000 2.123 346 D HA -0.247 4.394 4.640 0.000 0.000 0.196 346 D C 1.949 178.134 176.300 -0.191 0.000 0.992 346 D CA 1.639 55.441 54.000 -0.329 0.000 0.833 346 D CB -0.023 40.493 40.800 -0.474 0.000 0.954 346 D HN 0.565 nan 8.370 nan 0.000 0.455 347 E N -0.264 119.844 120.200 -0.152 0.000 2.110 347 E HA -0.158 4.192 4.350 0.000 0.000 0.193 347 E C 2.160 178.697 176.600 -0.103 0.000 0.988 347 E CA 0.929 57.268 56.400 -0.102 0.000 0.804 347 E CB -0.176 29.476 29.700 -0.080 0.000 0.745 347 E HN 0.414 nan 8.360 nan 0.000 0.458 348 A N 0.829 123.575 122.820 -0.124 0.000 1.930 348 A HA -0.130 4.190 4.320 0.000 0.000 0.217 348 A C 2.458 179.978 177.584 -0.108 0.000 1.175 348 A CA 1.039 53.007 52.037 -0.115 0.000 0.627 348 A CB -0.496 18.427 19.000 -0.129 0.000 0.815 348 A HN 0.116 nan 8.150 nan 0.000 0.443 349 V N -0.023 119.815 119.914 -0.127 0.000 2.427 349 V HA -0.299 3.821 4.120 0.000 0.000 0.248 349 V C 2.567 178.606 176.094 -0.092 0.000 1.051 349 V CA 2.134 64.365 62.300 -0.116 0.000 1.048 349 V CB -0.923 30.811 31.823 -0.147 0.000 0.666 349 V HN 0.635 nan 8.190 nan 0.000 0.456 350 Q N -0.491 119.254 119.800 -0.092 0.000 2.119 350 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 350 Q C 2.555 178.530 176.000 -0.042 0.000 0.972 350 Q CA 1.115 56.875 55.803 -0.071 0.000 0.847 350 Q CB -0.190 28.510 28.738 -0.064 0.000 0.903 350 Q HN 0.501 nan 8.270 nan 0.000 0.433 351 R N 0.433 120.909 120.500 -0.039 0.000 2.081 351 R HA -0.070 4.270 4.340 0.000 0.000 0.235 351 R C 2.146 178.464 176.300 0.030 0.000 1.131 351 R CA 1.339 57.431 56.100 -0.012 0.000 0.960 351 R CB -0.952 29.324 30.300 -0.040 0.000 0.856 351 R HN 0.267 nan 8.270 nan 0.000 0.436 352 A N 1.328 124.152 122.820 0.007 0.000 1.858 352 A HA -0.139 4.181 4.320 0.000 0.000 0.216 352 A C 2.219 179.871 177.584 0.113 0.000 1.190 352 A CA 1.089 53.159 52.037 0.055 0.000 0.617 352 A CB -0.554 18.447 19.000 0.000 0.000 0.827 352 A HN 0.134 nan 8.150 nan 0.000 0.443 353 L N 0.054 121.285 121.223 0.013 0.000 2.017 353 L HA -0.146 4.194 4.340 0.000 0.000 0.208 353 L C 2.320 179.153 176.870 -0.061 0.000 1.073 353 L CA 2.216 57.013 54.840 -0.073 0.000 0.745 353 L CB -1.076 40.894 42.059 -0.150 0.000 0.894 353 L HN 0.529 nan 8.230 nan 0.000 0.432 354 E N -1.636 118.559 120.200 -0.009 0.000 2.085 354 E HA -0.295 4.055 4.350 0.000 0.000 0.194 354 E C 2.049 178.680 176.600 0.050 0.000 0.994 354 E CA 1.660 58.062 56.400 0.005 0.000 0.801 354 E CB -0.308 29.405 29.700 0.023 0.000 0.743 354 E HN 0.449 nan 8.360 nan 0.000 0.453 355 F N 1.272 121.219 119.950 -0.005 0.000 2.060 355 F HA -0.156 4.371 4.527 0.000 0.000 0.295 355 F C 2.222 178.057 175.800 0.058 0.000 1.120 355 F CA 1.506 59.527 58.000 0.034 0.000 1.205 355 F CB -0.530 38.505 39.000 0.059 0.000 0.986 355 F HN -0.033 nan 8.300 nan 0.000 0.470 356 A N 0.631 123.538 122.820 0.144 0.000 1.917 356 A HA -0.278 4.042 4.320 0.000 0.000 0.219 356 A C 2.226 179.842 177.584 0.054 0.000 1.182 356 A CA 2.242 54.345 52.037 0.111 0.000 0.633 356 A CB -0.852 18.325 19.000 0.296 0.000 0.819 356 A HN 0.542 nan 8.150 nan 0.000 0.448 357 K N -0.793 119.603 120.400 -0.007 0.000 2.211 357 K HA -0.082 4.238 4.320 0.000 0.000 0.203 357 K C 2.094 178.670 176.600 -0.040 0.000 1.050 357 K CA 1.307 57.600 56.287 0.012 0.000 0.945 357 K CB -0.072 32.374 32.500 -0.089 0.000 0.732 357 K HN 0.447 nan 8.250 nan 0.000 0.451 358 K N 0.781 121.098 120.400 -0.137 0.000 2.067 358 K HA -0.080 4.241 4.320 0.000 0.000 0.203 358 K C 2.142 178.615 176.600 -0.211 0.000 1.048 358 K CA 0.686 56.879 56.287 -0.157 0.000 0.954 358 K CB 0.242 32.642 32.500 -0.167 0.000 0.737 358 K HN 0.012 nan 8.250 nan 0.000 0.444 359 E N 0.033 119.994 120.200 -0.399 0.000 2.072 359 E HA -0.135 4.215 4.350 0.000 0.000 0.190 359 E C 1.135 177.636 176.600 -0.164 0.000 0.982 359 E CA 1.381 57.565 56.400 -0.361 0.000 0.803 359 E CB 0.140 29.430 29.700 -0.683 0.000 0.755 359 E HN 0.508 nan 8.360 nan 0.000 0.453 360 G N 0.983 109.717 108.800 -0.110 0.000 2.184 360 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 360 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 360 G C 0.735 175.606 174.900 -0.048 0.000 0.975 360 G CA 0.573 45.647 45.100 -0.044 0.000 0.642 360 G HN 0.410 nan 8.290 nan 0.000 0.536 361 N N 0.269 118.941 118.700 -0.047 0.000 2.291 361 N HA 0.145 4.885 4.740 0.000 0.000 0.244 361 N C -0.578 174.916 175.510 -0.027 0.000 1.216 361 N CA 0.156 53.186 53.050 -0.034 0.000 0.879 361 N CB 0.905 39.377 38.487 -0.024 0.000 1.167 361 N HN 0.257 nan 8.380 nan 0.000 0.515 362 T N 1.526 116.077 114.554 -0.005 0.000 2.779 362 T HA 0.305 4.655 4.350 0.000 0.000 0.280 362 T C -0.487 174.239 174.700 0.044 0.000 0.987 362 T CA -0.405 61.716 62.100 0.034 0.000 0.966 362 T CB 1.998 70.964 68.868 0.163 0.000 0.933 362 T HN 0.013 nan 8.240 nan 0.000 0.442 363 L N 5.502 126.736 121.223 0.017 0.000 2.264 363 L HA 0.676 5.016 4.340 0.000 0.000 0.289 363 L C -0.960 175.944 176.870 0.058 0.000 1.044 363 L CA -0.266 54.589 54.840 0.024 0.000 0.807 363 L CB 0.732 42.798 42.059 0.011 0.000 1.192 363 L HN 0.413 nan 8.230 nan 0.000 0.425 364 V N 6.891 126.871 119.914 0.110 0.000 2.495 364 V HA 0.551 4.671 4.120 0.000 0.000 0.298 364 V C -0.091 176.032 176.094 0.048 0.000 1.031 364 V CA -0.400 61.955 62.300 0.091 0.000 0.871 364 V CB 1.653 33.566 31.823 0.149 0.000 0.988 364 V HN 0.660 nan 8.190 nan 0.000 0.432 365 I N 4.545 125.105 120.570 -0.017 0.000 2.533 365 I HA 0.614 4.785 4.170 0.000 0.000 0.290 365 I C -0.975 175.072 176.117 -0.116 0.000 1.056 365 I CA -0.827 60.437 61.300 -0.060 0.000 1.057 365 I CB 2.404 40.358 38.000 -0.077 0.000 1.240 365 I HN 0.267 nan 8.210 nan 0.000 0.423 366 V N 4.389 124.224 119.914 -0.132 0.000 2.483 366 V HA 0.737 4.857 4.120 0.000 0.000 0.297 366 V C -0.219 175.749 176.094 -0.211 0.000 1.027 366 V CA -0.252 61.946 62.300 -0.170 0.000 0.855 366 V CB 1.758 33.496 31.823 -0.142 0.000 0.995 366 V HN 0.898 nan 8.190 nan 0.000 0.424 367 T N 2.711 117.109 114.554 -0.261 0.000 2.637 367 T HA 0.864 5.214 4.350 0.000 0.000 0.303 367 T C -1.460 173.086 174.700 -0.257 0.000 1.288 367 T CA 0.359 62.279 62.100 -0.299 0.000 1.040 367 T CB 1.920 70.502 68.868 -0.477 0.000 1.644 367 T HN 1.166 nan 8.240 nan 0.000 0.480 368 A N 0.397 123.095 122.820 -0.203 0.000 2.479 368 A HA 0.678 4.999 4.320 0.000 0.000 0.296 368 A C 0.314 177.863 177.584 -0.059 0.000 1.121 368 A CA 0.001 51.935 52.037 -0.173 0.000 0.743 368 A CB 1.323 20.215 19.000 -0.181 0.000 1.323 368 A HN 0.864 nan 8.150 nan 0.000 0.415 369 D N -0.413 119.925 120.400 -0.102 0.000 2.213 369 D HA 0.123 4.763 4.640 0.000 0.000 0.205 369 D C 0.501 176.685 176.300 -0.193 0.000 0.961 369 D CA 1.964 56.027 54.000 0.104 0.000 0.853 369 D CB -0.297 40.664 40.800 0.269 0.000 0.967 369 D HN 0.805 nan 8.370 nan 0.000 0.496 370 H N -2.540 116.344 119.070 -0.310 0.000 2.932 370 H HA 0.738 5.294 4.556 0.000 0.000 0.307 370 H C -1.169 173.954 175.328 -0.342 0.000 1.391 370 H CA -0.948 54.686 56.048 -0.690 0.000 1.130 370 H CB 0.695 30.217 29.762 -0.400 0.000 1.836 370 H HN 0.066 nan 8.280 nan 0.000 0.522 371 A N 0.198 123.052 122.820 0.057 0.000 2.240 371 A HA 0.548 4.868 4.320 0.000 0.000 0.292 371 A C -0.439 177.283 177.584 0.231 0.000 1.121 371 A CA -0.087 52.043 52.037 0.154 0.000 0.851 371 A CB 0.393 19.520 19.000 0.211 0.000 1.167 371 A HN 0.793 nan 8.150 nan 0.000 0.503 372 H N -2.431 116.706 119.070 0.112 0.000 3.220 372 H HA 0.637 5.193 4.556 0.000 0.000 0.299 372 H C 1.077 176.460 175.328 0.092 0.000 1.604 372 H CA 0.197 56.302 56.048 0.094 0.000 1.260 372 H CB 1.550 31.331 29.762 0.032 0.000 1.846 372 H HN 0.592 nan 8.280 nan 0.000 0.632 373 A N 0.225 123.352 122.820 0.512 0.000 1.898 373 A HA 0.006 4.326 4.320 0.000 0.000 0.214 373 A C 0.819 178.450 177.584 0.079 0.000 1.183 373 A CA 0.962 53.180 52.037 0.301 0.000 0.622 373 A CB -0.806 18.447 19.000 0.422 0.000 0.824 373 A HN 0.579 nan 8.150 nan 0.000 0.444 374 S N 0.377 116.043 115.700 -0.057 0.000 2.563 374 S HA 0.242 4.712 4.470 0.000 0.000 0.294 374 S C -0.266 174.204 174.600 -0.218 0.000 1.279 374 S CA -0.043 57.914 58.200 -0.406 0.000 1.069 374 S CB 0.252 63.220 63.200 -0.387 0.000 0.828 374 S HN 0.519 nan 8.310 nan 0.000 0.497 375 Q N 1.766 121.406 119.800 -0.266 0.000 2.397 375 Q HA 0.519 4.859 4.340 0.000 0.000 0.275 375 Q C -0.980 174.952 176.000 -0.114 0.000 1.090 375 Q CA -0.660 55.068 55.803 -0.125 0.000 0.809 375 Q CB 2.242 30.937 28.738 -0.072 0.000 1.362 375 Q HN 0.760 nan 8.270 nan 0.000 0.431 376 I N 2.913 123.452 120.570 -0.053 0.000 2.297 376 I HA 0.262 4.433 4.170 0.000 0.000 0.291 376 I C 0.005 176.114 176.117 -0.014 0.000 1.033 376 I CA -0.632 60.652 61.300 -0.027 0.000 1.253 376 I CB 0.773 38.772 38.000 -0.001 0.000 1.396 376 I HN 0.297 nan 8.210 nan 0.000 0.476 377 V N 3.213 123.120 119.914 -0.011 0.000 3.103 377 V HA 0.849 4.969 4.120 0.000 0.000 0.318 377 V C 0.413 176.509 176.094 0.004 0.000 1.114 377 V CA -1.068 61.231 62.300 -0.002 0.000 1.020 377 V CB 1.552 33.375 31.823 0.000 0.000 1.085 377 V HN 0.710 nan 8.190 nan 0.000 0.446 378 A N 1.742 124.564 122.820 0.003 0.000 2.483 378 A HA 0.471 4.791 4.320 0.000 0.000 0.238 378 A C -1.227 176.357 177.584 0.000 0.000 1.070 378 A CA -0.481 51.557 52.037 0.002 0.000 0.770 378 A CB -0.509 18.491 19.000 -0.000 0.000 1.008 378 A HN 0.850 nan 8.150 nan 0.000 0.497 379 P HA -0.185 nan 4.420 nan 0.000 0.216 379 P C 0.644 177.936 177.300 -0.014 0.000 1.150 379 P CA 1.764 64.863 63.100 -0.002 0.000 0.843 379 P CB 0.053 31.752 31.700 -0.001 0.000 0.787 380 D N -2.632 117.756 120.400 -0.019 0.000 2.328 380 D HA -0.015 4.625 4.640 0.000 0.000 0.226 380 D C -0.147 176.127 176.300 -0.044 0.000 1.066 380 D CA 0.289 54.269 54.000 -0.034 0.000 0.861 380 D CB -0.834 39.949 40.800 -0.028 0.000 0.912 380 D HN 0.064 nan 8.370 nan 0.000 0.521 381 T N 1.395 115.931 114.554 -0.030 0.000 2.902 381 T HA 0.017 4.367 4.350 0.000 0.000 0.301 381 T C 0.372 175.042 174.700 -0.050 0.000 1.012 381 T CA 0.079 62.164 62.100 -0.025 0.000 1.151 381 T CB 1.335 70.202 68.868 -0.002 0.000 0.946 381 T HN 0.004 nan 8.240 nan 0.000 0.542 382 K N 2.720 123.089 120.400 -0.052 0.000 2.290 382 K HA 0.487 4.807 4.320 0.000 0.000 0.250 382 K C -0.110 176.523 176.600 0.056 0.000 1.092 382 K CA -0.378 55.857 56.287 -0.088 0.000 1.006 382 K CB 0.459 32.898 32.500 -0.103 0.000 1.549 382 K HN 0.723 nan 8.250 nan 0.000 0.436 383 A N 3.043 125.926 122.820 0.106 0.000 2.302 383 A HA 0.375 4.696 4.320 0.000 0.000 0.285 383 A C -1.539 176.205 177.584 0.267 0.000 1.105 383 A CA -1.190 50.942 52.037 0.157 0.000 0.816 383 A CB 0.298 19.375 19.000 0.129 0.000 1.067 383 A HN 0.471 nan 8.150 nan 0.000 0.489 384 P HA 0.050 nan 4.420 nan 0.000 0.236 384 P C 0.896 178.371 177.300 0.292 0.000 1.177 384 P CA 1.231 64.509 63.100 0.297 0.000 0.773 384 P CB 0.321 32.120 31.700 0.164 0.000 0.878 385 G N 0.417 109.371 108.800 0.256 0.000 3.075 385 G HA2 0.513 4.473 3.960 0.000 0.000 0.156 385 G HA3 0.513 4.473 3.960 0.000 0.000 0.156 385 G C -0.664 174.406 174.900 0.283 0.000 1.403 385 G CA -0.578 44.660 45.100 0.230 0.000 1.033 385 G HN 0.045 nan 8.290 nan 0.000 0.589 386 L N 1.437 122.810 121.223 0.249 0.000 2.272 386 L HA 0.518 4.858 4.340 0.000 0.000 0.289 386 L C 0.181 177.218 176.870 0.278 0.000 1.032 386 L CA -0.607 54.379 54.840 0.243 0.000 0.810 386 L CB 1.540 43.711 42.059 0.186 0.000 1.205 386 L HN 0.657 nan 8.230 nan 0.000 0.422 387 T N 0.311 114.991 114.554 0.210 0.000 2.901 387 T HA 0.678 5.028 4.350 0.000 0.000 0.293 387 T C -0.870 173.917 174.700 0.145 0.000 1.084 387 T CA -0.849 61.354 62.100 0.173 0.000 1.008 387 T CB 2.658 71.594 68.868 0.113 0.000 1.170 387 T HN 0.609 nan 8.240 nan 0.000 0.509 388 Q N -0.116 119.758 119.800 0.124 0.000 2.403 388 Q HA 0.587 4.927 4.340 0.000 0.000 0.267 388 Q C -2.001 174.050 176.000 0.085 0.000 0.991 388 Q CA -0.910 54.955 55.803 0.103 0.000 0.906 388 Q CB 1.986 30.798 28.738 0.123 0.000 1.422 388 Q HN 1.188 nan 8.270 nan 0.000 0.400 389 A N 3.412 126.274 122.820 0.070 0.000 2.301 389 A HA 0.762 5.082 4.320 0.000 0.000 0.312 389 A C -1.320 176.319 177.584 0.091 0.000 1.182 389 A CA -0.322 51.755 52.037 0.068 0.000 0.826 389 A CB 0.476 19.503 19.000 0.046 0.000 1.134 389 A HN 0.544 nan 8.150 nan 0.000 0.501 390 L N 1.942 123.237 121.223 0.120 0.000 2.370 390 L HA 0.417 4.757 4.340 0.000 0.000 0.266 390 L C -0.343 176.627 176.870 0.167 0.000 1.002 390 L CA -0.606 54.348 54.840 0.190 0.000 0.818 390 L CB 1.964 44.200 42.059 0.295 0.000 1.325 390 L HN 0.589 nan 8.230 nan 0.000 0.418 391 N N 0.903 119.699 118.700 0.160 0.000 2.414 391 N HA 0.344 5.084 4.740 0.000 0.000 0.256 391 N C -0.227 175.225 175.510 -0.096 0.000 1.029 391 N CA -0.206 52.866 53.050 0.036 0.000 0.948 391 N CB 1.448 39.942 38.487 0.012 0.000 1.102 391 N HN 0.759 nan 8.380 nan 0.000 0.496 392 T N -1.311 113.150 114.554 -0.155 0.000 2.849 392 T HA 0.216 4.566 4.350 0.000 0.000 0.276 392 T C 1.332 175.838 174.700 -0.323 0.000 0.971 392 T CA -0.528 61.360 62.100 -0.354 0.000 0.949 392 T CB 1.305 70.083 68.868 -0.151 0.000 1.093 392 T HN 0.294 nan 8.240 nan 0.000 0.545 393 K N 0.020 120.222 120.400 -0.331 0.000 2.280 393 K HA -0.111 4.210 4.320 0.000 0.000 0.202 393 K C 1.330 177.852 176.600 -0.130 0.000 1.047 393 K CA 1.490 57.652 56.287 -0.208 0.000 0.942 393 K CB -0.529 31.874 32.500 -0.161 0.000 0.739 393 K HN 0.559 nan 8.250 nan 0.000 0.457 394 D N -0.423 119.908 120.400 -0.114 0.000 2.363 394 D HA 0.046 4.686 4.640 0.000 0.000 0.220 394 D C 0.857 177.118 176.300 -0.065 0.000 0.994 394 D CA 1.092 55.047 54.000 -0.074 0.000 0.890 394 D CB 0.154 40.919 40.800 -0.058 0.000 0.906 394 D HN 0.453 nan 8.370 nan 0.000 0.530 395 G N 0.470 109.221 108.800 -0.080 0.000 2.160 395 G HA2 -0.184 3.776 3.960 0.000 0.000 0.251 395 G HA3 -0.184 3.776 3.960 0.000 0.000 0.251 395 G C 0.400 175.274 174.900 -0.043 0.000 1.008 395 G CA 0.474 45.538 45.100 -0.060 0.000 0.724 395 G HN 0.635 nan 8.290 nan 0.000 0.514 396 A N -1.212 121.583 122.820 -0.043 0.000 2.322 396 A HA 0.890 5.210 4.320 0.000 0.000 0.327 396 A C 0.075 177.652 177.584 -0.011 0.000 1.134 396 A CA -0.290 51.733 52.037 -0.023 0.000 0.831 396 A CB 1.948 20.936 19.000 -0.020 0.000 1.288 396 A HN 1.065 nan 8.150 nan 0.000 0.472 397 V N 1.664 121.581 119.914 0.004 0.000 2.439 397 V HA 0.445 4.565 4.120 0.000 0.000 0.282 397 V C 0.038 176.152 176.094 0.033 0.000 1.039 397 V CA -0.054 62.260 62.300 0.023 0.000 0.913 397 V CB 1.187 33.021 31.823 0.019 0.000 0.983 397 V HN 0.884 nan 8.190 nan 0.000 0.460 398 M N 5.848 125.484 119.600 0.061 0.000 2.253 398 M HA 0.598 5.078 4.480 0.000 0.000 0.314 398 M C -1.502 174.839 176.300 0.068 0.000 1.019 398 M CA -0.457 54.882 55.300 0.066 0.000 0.932 398 M CB 1.744 34.403 32.600 0.099 0.000 1.606 398 M HN 0.414 nan 8.290 nan 0.000 0.430 399 V N 6.233 126.173 119.914 0.043 0.000 2.427 399 V HA 0.463 4.584 4.120 0.000 0.000 0.286 399 V C -0.140 175.966 176.094 0.019 0.000 1.034 399 V CA -0.393 61.930 62.300 0.038 0.000 0.893 399 V CB 1.731 33.569 31.823 0.025 0.000 0.982 399 V HN 0.930 nan 8.190 nan 0.000 0.452 400 M N 3.525 123.137 119.600 0.020 0.000 2.364 400 M HA 0.468 4.948 4.480 0.000 0.000 0.334 400 M C -0.262 175.990 176.300 -0.081 0.000 1.107 400 M CA -0.031 55.235 55.300 -0.057 0.000 0.988 400 M CB 2.017 34.588 32.600 -0.048 0.000 1.673 400 M HN 0.657 nan 8.290 nan 0.000 0.441 401 S N 2.307 117.885 115.700 -0.205 0.000 2.513 401 S HA 0.657 5.127 4.470 0.000 0.000 0.299 401 S C -1.764 172.637 174.600 -0.331 0.000 1.087 401 S CA -0.457 57.667 58.200 -0.127 0.000 1.012 401 S CB 0.798 63.977 63.200 -0.035 0.000 1.044 401 S HN 0.551 nan 8.310 nan 0.000 0.485 402 Y N 2.038 122.380 120.300 0.070 0.000 2.594 402 Y HA 0.476 5.026 4.550 0.000 0.000 0.338 402 Y C 0.890 176.841 175.900 0.086 0.000 1.019 402 Y CA -0.730 57.415 58.100 0.074 0.000 1.306 402 Y CB 1.693 40.192 38.460 0.065 0.000 1.094 402 Y HN 0.827 nan 8.280 nan 0.000 0.534 403 G N 1.418 110.327 108.800 0.181 0.000 4.637 403 G HA2 0.015 3.975 3.960 0.000 0.000 0.294 403 G HA3 0.015 3.975 3.960 0.000 0.000 0.294 403 G C 0.188 175.163 174.900 0.125 0.000 1.215 403 G CA -0.442 44.748 45.100 0.149 0.000 0.943 403 G HN 0.564 nan 8.290 nan 0.000 0.572 404 N N -0.924 117.861 118.700 0.143 0.000 2.184 404 N HA 0.177 4.917 4.740 0.000 0.000 0.206 404 N C 0.001 175.577 175.510 0.109 0.000 1.151 404 N CA -0.299 52.823 53.050 0.120 0.000 0.878 404 N CB 1.015 39.578 38.487 0.127 0.000 1.014 404 N HN 0.054 nan 8.380 nan 0.000 0.512 405 S N -0.549 115.218 115.700 0.111 0.000 2.543 405 S HA 0.300 4.770 4.470 0.000 0.000 0.271 405 S C -0.638 174.003 174.600 0.067 0.000 1.148 405 S CA -0.570 57.682 58.200 0.087 0.000 0.914 405 S CB 1.203 64.465 63.200 0.103 0.000 1.096 405 S HN 0.172 nan 8.310 nan 0.000 0.471 406 E N 1.603 121.827 120.200 0.040 0.000 2.474 406 E HA 0.107 4.457 4.350 0.000 0.000 0.195 406 E C 0.223 176.831 176.600 0.012 0.000 1.039 406 E CA -0.059 56.351 56.400 0.017 0.000 0.881 406 E CB 0.361 30.060 29.700 -0.002 0.000 0.970 406 E HN 0.583 nan 8.360 nan 0.000 0.486 407 E N 0.934 121.148 120.200 0.025 0.000 2.869 407 E HA 0.037 4.387 4.350 0.000 0.000 0.258 407 E C 0.472 177.085 176.600 0.022 0.000 1.354 407 E CA -0.052 56.359 56.400 0.018 0.000 1.065 407 E CB 0.357 30.069 29.700 0.020 0.000 1.215 407 E HN 0.021 nan 8.360 nan 0.000 0.659 408 D N -0.213 120.196 120.400 0.015 0.000 2.349 408 D HA -0.007 4.633 4.640 0.000 0.000 0.224 408 D C 0.214 176.532 176.300 0.030 0.000 1.029 408 D CA 0.533 54.541 54.000 0.013 0.000 0.879 408 D CB 0.359 41.160 40.800 0.002 0.000 0.906 408 D HN 0.042 nan 8.370 nan 0.000 0.528 409 S N 0.617 116.351 115.700 0.057 0.000 2.594 409 S HA 0.179 4.649 4.470 0.000 0.000 0.296 409 S C -0.662 174.056 174.600 0.197 0.000 1.124 409 S CA -0.786 57.486 58.200 0.121 0.000 1.011 409 S CB 1.502 64.750 63.200 0.079 0.000 1.016 409 S HN -0.200 nan 8.310 nan 0.000 0.485 410 Q N 2.951 122.903 119.800 0.253 0.000 2.327 410 Q HA 0.313 4.654 4.340 0.000 0.000 0.254 410 Q C 0.086 176.335 176.000 0.415 0.000 0.952 410 Q CA 0.175 56.148 55.803 0.283 0.000 0.884 410 Q CB 0.757 29.652 28.738 0.262 0.000 1.224 410 Q HN 0.698 nan 8.270 nan 0.000 0.422 411 E N 1.145 121.519 120.200 0.290 0.000 2.318 411 E HA 0.179 4.529 4.350 0.000 0.000 0.265 411 E C -0.285 176.383 176.600 0.113 0.000 1.069 411 E CA -0.453 56.069 56.400 0.202 0.000 0.893 411 E CB 0.771 30.535 29.700 0.108 0.000 1.076 411 E HN 0.474 nan 8.360 nan 0.000 0.414 412 H N 0.028 118.939 119.070 -0.266 0.000 2.730 412 H HA 0.109 4.665 4.556 0.000 0.000 0.376 412 H C 0.247 175.510 175.328 -0.108 0.000 1.299 412 H CA -0.079 55.706 56.048 -0.438 0.000 1.447 412 H CB 0.795 30.219 29.762 -0.564 0.000 1.493 412 H HN 0.462 nan 8.280 nan 0.000 0.619 413 T N -2.040 112.589 114.554 0.125 0.000 2.906 413 T HA 0.360 4.710 4.350 0.000 0.000 0.295 413 T C 1.007 175.854 174.700 0.246 0.000 1.075 413 T CA -0.587 61.613 62.100 0.166 0.000 1.005 413 T CB 1.666 70.626 68.868 0.153 0.000 1.136 413 T HN 0.623 nan 8.240 nan 0.000 0.498 414 G N 0.259 109.195 108.800 0.227 0.000 3.042 414 G HA2 0.223 4.183 3.960 0.000 0.000 0.212 414 G HA3 0.223 4.183 3.960 0.000 0.000 0.212 414 G C 0.600 175.618 174.900 0.196 0.000 1.166 414 G CA 0.004 45.259 45.100 0.258 0.000 0.767 414 G HN 0.902 nan 8.290 nan 0.000 0.546 415 S N 0.707 116.534 115.700 0.212 0.000 2.558 415 S HA 0.137 4.607 4.470 0.000 0.000 0.288 415 S C 0.933 175.689 174.600 0.259 0.000 1.318 415 S CA -0.425 57.881 58.200 0.176 0.000 1.056 415 S CB 0.313 63.607 63.200 0.157 0.000 0.853 415 S HN 0.616 nan 8.310 nan 0.000 0.505 416 Q N 4.385 124.284 119.800 0.165 0.000 2.421 416 Q HA 0.460 4.800 4.340 0.000 0.000 0.255 416 Q C -0.016 176.151 176.000 0.278 0.000 1.013 416 Q CA -0.460 55.472 55.803 0.214 0.000 0.895 416 Q CB 0.375 29.201 28.738 0.147 0.000 1.271 416 Q HN 0.624 nan 8.270 nan 0.000 0.460 417 L N -1.388 120.047 121.223 0.353 0.000 2.341 417 L HA 0.626 4.966 4.340 0.000 0.000 0.254 417 L C -0.592 176.352 176.870 0.123 0.000 1.040 417 L CA -1.289 53.684 54.840 0.223 0.000 0.837 417 L CB 1.715 43.888 42.059 0.191 0.000 1.425 417 L HN 0.887 nan 8.230 nan 0.000 0.414 418 R N 1.071 121.588 120.500 0.028 0.000 2.623 418 R HA 0.495 4.835 4.340 0.000 0.000 0.271 418 R C -1.062 175.126 176.300 -0.186 0.000 1.043 418 R CA 0.034 56.106 56.100 -0.046 0.000 1.083 418 R CB 0.544 30.827 30.300 -0.028 0.000 0.974 418 R HN 0.786 nan 8.270 nan 0.000 0.436 419 I N 2.767 123.211 120.570 -0.210 0.000 2.569 419 I HA 0.522 4.692 4.170 0.000 0.000 0.290 419 I C -1.616 174.410 176.117 -0.151 0.000 1.088 419 I CA -0.422 60.691 61.300 -0.311 0.000 1.047 419 I CB 1.957 39.638 38.000 -0.532 0.000 1.237 419 I HN 0.798 nan 8.210 nan 0.000 0.421 420 A N 5.710 128.455 122.820 -0.126 0.000 2.435 420 A HA 0.999 5.319 4.320 0.000 0.000 0.304 420 A C -1.287 176.277 177.584 -0.033 0.000 1.064 420 A CA -0.198 51.807 52.037 -0.053 0.000 0.727 420 A CB 1.786 20.767 19.000 -0.032 0.000 1.284 420 A HN 1.067 nan 8.150 nan 0.000 0.415 421 A N 0.403 123.231 122.820 0.013 0.000 2.566 421 A HA 0.833 5.153 4.320 0.000 0.000 0.292 421 A C -1.671 175.983 177.584 0.117 0.000 1.112 421 A CA -0.453 51.610 52.037 0.043 0.000 0.707 421 A CB 1.273 20.283 19.000 0.017 0.000 1.302 421 A HN 1.901 nan 8.150 nan 0.000 0.409 422 Y N 0.054 120.350 120.300 -0.007 0.000 2.470 422 Y HA 0.592 5.142 4.550 0.000 0.000 0.341 422 Y C 0.161 176.064 175.900 0.005 0.000 1.021 422 Y CA 0.564 58.664 58.100 0.001 0.000 1.025 422 Y CB 1.722 40.183 38.460 0.003 0.000 1.266 422 Y HN 2.286 nan 8.280 nan 0.000 0.448 423 G N 4.678 112.990 108.800 -0.814 0.000 2.434 423 G HA2 -0.046 3.914 3.960 0.000 0.000 0.671 423 G HA3 -0.046 3.914 3.960 0.000 0.000 0.671 423 G C -3.222 171.519 174.900 -0.265 0.000 1.280 423 G CA -0.872 43.893 45.100 -0.560 0.000 0.975 423 G HN 0.557 nan 8.290 nan 0.000 0.510 424 P HA 0.164 nan 4.420 nan 0.000 0.263 424 P C 0.296 177.632 177.300 0.060 0.000 1.195 424 P CA 1.151 64.204 63.100 -0.077 0.000 0.762 424 P CB 0.017 31.716 31.700 -0.000 0.000 0.799 425 H N 1.056 120.083 119.070 -0.072 0.000 3.636 425 H HA -0.173 4.383 4.556 0.000 0.000 0.179 425 H C 1.311 176.616 175.328 -0.039 0.000 0.968 425 H CA 0.908 56.930 56.048 -0.044 0.000 1.220 425 H CB -1.913 27.829 29.762 -0.033 0.000 1.023 425 H HN 0.589 nan 8.280 nan 0.000 0.366 426 A N 1.080 123.905 122.820 0.008 0.000 2.019 426 A HA 0.108 4.428 4.320 0.000 0.000 0.219 426 A C 2.529 180.116 177.584 0.006 0.000 1.164 426 A CA 1.888 53.925 52.037 -0.002 0.000 0.644 426 A CB -0.535 18.437 19.000 -0.047 0.000 0.805 426 A HN 0.571 nan 8.150 nan 0.000 0.449 427 A N 0.395 123.209 122.820 -0.010 0.000 2.076 427 A HA -0.174 4.146 4.320 0.000 0.000 0.220 427 A C 1.640 179.240 177.584 0.026 0.000 1.160 427 A CA 1.429 53.465 52.037 -0.002 0.000 0.653 427 A CB -0.570 18.416 19.000 -0.024 0.000 0.801 427 A HN 0.583 nan 8.150 nan 0.000 0.455 428 N N -0.223 118.507 118.700 0.050 0.000 2.571 428 N HA -0.008 4.732 4.740 0.000 0.000 0.189 428 N C 0.996 176.550 175.510 0.075 0.000 1.154 428 N CA 0.716 53.810 53.050 0.074 0.000 0.907 428 N CB 0.401 38.952 38.487 0.107 0.000 0.977 428 N HN 0.333 nan 8.380 nan 0.000 0.449 429 V N 0.172 120.117 119.914 0.053 0.000 3.565 429 V HA 0.063 4.184 4.120 0.000 0.000 0.260 429 V C 0.851 176.969 176.094 0.040 0.000 1.231 429 V CA 0.260 62.586 62.300 0.043 0.000 1.100 429 V CB 0.659 32.489 31.823 0.012 0.000 0.807 429 V HN -0.103 nan 8.190 nan 0.000 0.454 430 V N 1.092 121.029 119.914 0.037 0.000 2.811 430 V HA 0.620 4.740 4.120 0.000 0.000 0.302 430 V C 1.023 177.146 176.094 0.048 0.000 1.063 430 V CA 0.796 63.117 62.300 0.036 0.000 1.088 430 V CB 0.065 31.904 31.823 0.027 0.000 0.982 430 V HN 0.634 nan 8.190 nan 0.000 0.485 431 G N 2.791 111.620 108.800 0.048 0.000 2.632 431 G HA2 -0.105 3.855 3.960 0.000 0.000 0.224 431 G HA3 -0.105 3.855 3.960 0.000 0.000 0.224 431 G C -0.894 174.051 174.900 0.075 0.000 1.341 431 G CA -0.040 45.093 45.100 0.054 0.000 0.880 431 G HN 1.180 nan 8.290 nan 0.000 0.566 432 L N 1.534 122.805 121.223 0.079 0.000 2.292 432 L HA 0.772 5.112 4.340 0.000 0.000 0.284 432 L C 1.074 178.015 176.870 0.118 0.000 1.065 432 L CA 1.112 56.014 54.840 0.102 0.000 0.806 432 L CB 1.193 43.304 42.059 0.086 0.000 1.175 432 L HN 1.587 nan 8.230 nan 0.000 0.431 433 T N 0.317 114.970 114.554 0.164 0.000 2.716 433 T HA 0.602 4.952 4.350 0.000 0.000 0.286 433 T C -1.006 173.803 174.700 0.181 0.000 1.052 433 T CA -0.805 61.398 62.100 0.173 0.000 1.024 433 T CB 1.380 70.370 68.868 0.202 0.000 1.349 433 T HN 0.581 nan 8.240 nan 0.000 0.525 434 D N -1.336 119.149 120.400 0.142 0.000 2.374 434 D HA 0.334 4.974 4.640 0.000 0.000 0.239 434 D C 1.071 177.362 176.300 -0.015 0.000 0.991 434 D CA -0.668 53.350 54.000 0.030 0.000 0.960 434 D CB 2.182 42.990 40.800 0.014 0.000 1.284 434 D HN 0.663 nan 8.370 nan 0.000 0.512 435 Q N -0.169 119.466 119.800 -0.275 0.000 2.226 435 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 435 Q C 1.416 177.478 176.000 0.104 0.000 0.975 435 Q CA 1.956 57.599 55.803 -0.266 0.000 0.866 435 Q CB 0.036 28.581 28.738 -0.323 0.000 0.915 435 Q HN 0.711 nan 8.270 nan 0.000 0.440 436 T N -2.396 112.205 114.554 0.079 0.000 2.985 436 T HA -0.084 4.266 4.350 0.000 0.000 0.266 436 T C 1.270 176.219 174.700 0.415 0.000 1.076 436 T CA 0.970 63.193 62.100 0.204 0.000 1.135 436 T CB -0.143 68.801 68.868 0.127 0.000 0.890 436 T HN 0.195 nan 8.240 nan 0.000 0.480 437 D N 1.329 121.922 120.400 0.322 0.000 2.123 437 D HA -0.064 4.576 4.640 0.000 0.000 0.196 437 D C 2.048 178.571 176.300 0.371 0.000 0.992 437 D CA 0.904 55.118 54.000 0.356 0.000 0.833 437 D CB -0.295 40.642 40.800 0.228 0.000 0.954 437 D HN 0.287 nan 8.370 nan 0.000 0.455 438 L N 0.627 122.056 121.223 0.344 0.000 2.081 438 L HA -0.202 4.138 4.340 0.000 0.000 0.212 438 L C 2.081 179.094 176.870 0.238 0.000 1.080 438 L CA 1.444 56.458 54.840 0.291 0.000 0.754 438 L CB -0.889 41.386 42.059 0.359 0.000 0.893 438 L HN -0.035 nan 8.230 nan 0.000 0.433 439 F N -0.711 119.327 119.950 0.147 0.000 2.075 439 F HA -0.275 4.252 4.527 0.000 0.000 0.297 439 F C 2.091 177.785 175.800 -0.178 0.000 1.113 439 F CA 1.838 59.814 58.000 -0.040 0.000 1.218 439 F CB -0.667 38.227 39.000 -0.177 0.000 0.984 439 F HN 0.156 nan 8.300 nan 0.000 0.472 440 Y N 0.335 120.678 120.300 0.072 0.000 2.274 440 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 440 Y C 2.669 178.505 175.900 -0.106 0.000 1.145 440 Y CA 1.787 59.863 58.100 -0.041 0.000 1.203 440 Y CB -1.307 37.220 38.460 0.112 0.000 0.984 440 Y HN 0.031 nan 8.280 nan 0.000 0.533 441 T N 0.085 114.680 114.554 0.069 0.000 2.746 441 T HA -0.198 4.152 4.350 0.000 0.000 0.267 441 T C 1.894 176.527 174.700 -0.112 0.000 1.039 441 T CA 1.680 63.791 62.100 0.018 0.000 1.142 441 T CB -0.281 68.633 68.868 0.076 0.000 0.866 441 T HN 0.305 nan 8.240 nan 0.000 0.444 442 M N 0.649 120.154 119.600 -0.157 0.000 2.123 442 M HA -0.005 4.475 4.480 0.000 0.000 0.263 442 M C 2.461 178.581 176.300 -0.301 0.000 1.069 442 M CA 1.370 56.552 55.300 -0.197 0.000 1.133 442 M CB -0.416 32.091 32.600 -0.155 0.000 1.356 442 M HN 0.087 nan 8.290 nan 0.000 0.415 443 K N 0.941 121.065 120.400 -0.459 0.000 2.063 443 K HA -0.158 4.162 4.320 0.000 0.000 0.208 443 K C 1.934 178.367 176.600 -0.278 0.000 1.048 443 K CA 1.670 57.683 56.287 -0.456 0.000 0.928 443 K CB -0.059 32.026 32.500 -0.692 0.000 0.713 443 K HN 0.287 nan 8.250 nan 0.000 0.442 444 A N 0.787 123.462 122.820 -0.242 0.000 1.930 444 A HA 0.039 4.359 4.320 0.000 0.000 0.215 444 A C 2.280 179.628 177.584 -0.394 0.000 1.176 444 A CA 1.407 53.318 52.037 -0.211 0.000 0.632 444 A CB -0.577 18.354 19.000 -0.116 0.000 0.819 444 A HN 0.462 nan 8.150 nan 0.000 0.445 445 A N -0.066 122.427 122.820 -0.544 0.000 1.908 445 A HA -0.058 4.262 4.320 0.000 0.000 0.218 445 A C 2.019 179.401 177.584 -0.335 0.000 1.181 445 A CA 1.539 53.126 52.037 -0.750 0.000 0.627 445 A CB -0.567 18.177 19.000 -0.426 0.000 0.818 445 A HN 0.460 nan 8.150 nan 0.000 0.445 446 L N -1.169 119.920 121.223 -0.224 0.000 2.554 446 L HA 0.146 4.486 4.340 0.000 0.000 0.226 446 L C 1.645 178.451 176.870 -0.106 0.000 1.137 446 L CA 0.469 55.229 54.840 -0.134 0.000 0.863 446 L CB -0.375 41.615 42.059 -0.116 0.000 0.985 446 L HN 0.607 nan 8.230 nan 0.000 0.451 447 G N 0.778 109.505 108.800 -0.123 0.000 2.198 447 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 447 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 447 G C 0.251 175.111 174.900 -0.067 0.000 1.025 447 G CA -0.067 44.988 45.100 -0.075 0.000 0.769 447 G HN 0.199 nan 8.290 nan 0.000 0.507 448 L N 0.463 121.626 121.223 -0.100 0.000 2.922 448 L HA 0.512 4.852 4.340 0.000 0.000 0.244 448 L C 1.789 178.615 176.870 -0.074 0.000 1.324 448 L CA 1.174 55.958 54.840 -0.093 0.000 1.172 448 L CB -1.083 40.890 42.059 -0.143 0.000 1.545 448 L HN 0.584 nan 8.230 nan 0.000 0.438 449 K N 0.000 120.374 120.400 -0.043 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 -0.011 0.000 0.838 449 K CB 0.000 32.503 32.500 0.004 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543