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 1khl_1_A DATA FIRST_RESID 6 DATA SEQUENCE VLENRAAQGN ITAPGGARRL TGDQTAALRN SLSDKPAKNI ILLIGDGMGD DATA SEQUENCE SEITAARNYA EGAGGFFKGI DALPLTGQYT HYALNKKTGK PDYVTDSAAS DATA SEQUENCE ATAWSTGVKT YNGALGVDIH EKDHPTILEM AKAAGLATGN VSTAELQHAT DATA SEQUENCE PAALVAHVTS RKcYGPSATS QKcPGNALEK GGKGSITEQL LNARADVTLG DATA SEQUENCE GGAKTFAETA TAGEWQGKTL REEAEARGYQ LVSDAASLNS VTEANQQKPL DATA SEQUENCE LGLFADGNMP VRWLGPKATY HGNIDKPAVT cTPNPQRNDS VPTLAQMTDK DATA SEQUENCE AIELLSKNEK GFFLQVEGAS IDKQNHAANP cGQIGETVDL DEAVQRALEF DATA SEQUENCE AKKEGNTLVI VTADHAHASQ IVAPDTKAPG LTQALNTKDG AVMVMSYGNS DATA SEQUENCE EEDSQEHTGS QLRIAAYGPH AANVVGLTDQ TDLFYTMKAA LGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.106 176.094 0.020 0.000 1.182 6 V CA 0.000 62.323 62.300 0.039 0.000 1.235 6 V CB 0.000 31.856 31.823 0.055 0.000 1.184 7 L N 1.259 122.495 121.223 0.022 0.000 2.940 7 L HA 0.681 5.021 4.340 0.000 0.000 0.247 7 L C 0.524 177.396 176.870 0.003 0.000 0.970 7 L CA 0.808 55.643 54.840 -0.008 0.000 1.003 7 L CB 1.830 43.865 42.059 -0.041 0.000 1.552 7 L HN 1.360 nan 8.230 nan 0.000 0.432 8 E N 1.386 121.581 120.200 -0.009 0.000 2.364 8 E HA 0.213 4.563 4.350 0.000 0.000 0.196 8 E C 0.376 176.974 176.600 -0.003 0.000 0.990 8 E CA 0.852 57.278 56.400 0.043 0.000 0.886 8 E CB 0.108 29.833 29.700 0.041 0.000 0.866 8 E HN 0.570 nan 8.360 nan 0.000 0.493 9 N N 0.421 118.990 118.700 -0.218 0.000 2.476 9 N HA 0.201 4.942 4.740 0.000 0.000 0.257 9 N C -0.047 175.035 175.510 -0.713 0.000 0.970 9 N CA -0.433 52.267 53.050 -0.583 0.000 0.938 9 N CB 0.880 39.186 38.487 -0.301 0.000 1.144 9 N HN -0.012 nan 8.380 nan 0.000 0.500 10 R N 1.927 121.622 120.500 -1.341 0.000 2.633 10 R HA 0.346 4.686 4.340 0.000 0.000 0.348 10 R C -0.356 175.636 176.300 -0.513 0.000 1.100 10 R CA -0.315 55.382 56.100 -0.673 0.000 1.068 10 R CB 0.346 30.457 30.300 -0.314 0.000 1.351 10 R HN 0.485 nan 8.270 nan 0.000 0.575 11 A N 0.831 123.316 122.820 -0.558 0.000 2.286 11 A HA 0.668 4.988 4.320 0.000 0.000 0.286 11 A C 0.295 177.800 177.584 -0.131 0.000 1.097 11 A CA -0.342 51.576 52.037 -0.198 0.000 0.821 11 A CB 0.508 19.448 19.000 -0.101 0.000 1.076 11 A HN 0.333 nan 8.150 nan 0.000 0.490 12 A N 0.377 123.157 122.820 -0.066 0.000 2.555 12 A HA 0.256 4.576 4.320 0.000 0.000 0.233 12 A C 1.057 178.606 177.584 -0.059 0.000 1.060 12 A CA 0.036 52.040 52.037 -0.054 0.000 0.759 12 A CB 0.081 19.061 19.000 -0.034 0.000 0.995 12 A HN 0.828 nan 8.150 nan 0.000 0.506 13 Q N 1.066 120.833 119.800 -0.054 0.000 2.079 13 Q HA 0.050 4.391 4.340 0.000 0.000 0.200 13 Q C 1.281 177.258 176.000 -0.038 0.000 0.974 13 Q CA 1.850 57.622 55.803 -0.050 0.000 0.840 13 Q CB -0.254 28.458 28.738 -0.045 0.000 0.898 13 Q HN 0.989 nan 8.270 nan 0.000 0.430 14 G N -0.172 108.610 108.800 -0.031 0.000 3.453 14 G HA2 0.036 3.996 3.960 0.000 0.000 0.165 14 G HA3 0.036 3.996 3.960 0.000 0.000 0.165 14 G C -0.978 173.909 174.900 -0.022 0.000 1.220 14 G CA -0.484 44.601 45.100 -0.025 0.000 1.305 14 G HN 0.231 nan 8.290 nan 0.000 0.695 15 N N 1.759 120.448 118.700 -0.019 0.000 2.402 15 N HA 0.143 4.883 4.740 0.000 0.000 0.252 15 N C 1.823 177.323 175.510 -0.017 0.000 1.118 15 N CA -0.171 52.868 53.050 -0.017 0.000 0.945 15 N CB 0.489 38.967 38.487 -0.015 0.000 1.147 15 N HN 0.471 nan 8.380 nan 0.000 0.495 16 I N 1.352 121.912 120.570 -0.017 0.000 2.850 16 I HA -0.139 4.031 4.170 0.000 0.000 0.266 16 I C 1.585 177.694 176.117 -0.013 0.000 1.257 16 I CA 1.014 62.305 61.300 -0.016 0.000 1.465 16 I CB -0.521 37.469 38.000 -0.016 0.000 1.091 16 I HN 0.428 nan 8.210 nan 0.000 0.467 17 T N -1.545 113.002 114.554 -0.013 0.000 3.081 17 T HA 0.529 4.879 4.350 0.000 0.000 0.250 17 T C 0.776 175.470 174.700 -0.010 0.000 1.100 17 T CA 0.141 62.234 62.100 -0.011 0.000 1.038 17 T CB -0.092 68.770 68.868 -0.010 0.000 0.962 17 T HN 0.417 nan 8.240 nan 0.000 0.516 18 A N 2.008 124.821 122.820 -0.011 0.000 2.294 18 A HA 0.737 5.057 4.320 0.000 0.000 0.330 18 A C -2.749 174.829 177.584 -0.011 0.000 1.133 18 A CA -2.221 49.810 52.037 -0.011 0.000 0.836 18 A CB 0.376 19.369 19.000 -0.012 0.000 1.190 18 A HN 0.174 nan 8.150 nan 0.000 0.492 19 P HA 0.254 nan 4.420 nan 0.000 0.262 19 P C 0.982 178.275 177.300 -0.012 0.000 1.199 19 P CA 2.048 65.141 63.100 -0.010 0.000 0.763 19 P CB 0.528 32.222 31.700 -0.009 0.000 0.790 20 G N 3.162 111.954 108.800 -0.013 0.000 2.184 20 G HA2 -0.299 3.661 3.960 0.000 0.000 0.264 20 G HA3 -0.299 3.661 3.960 0.000 0.000 0.264 20 G C 1.280 176.168 174.900 -0.019 0.000 0.975 20 G CA 0.335 45.425 45.100 -0.016 0.000 0.642 20 G HN 0.712 nan 8.290 nan 0.000 0.536 21 G N 0.320 109.109 108.800 -0.018 0.000 2.443 21 G HA2 0.289 4.249 3.960 0.000 0.000 0.219 21 G HA3 0.289 4.249 3.960 0.000 0.000 0.219 21 G C 1.721 176.607 174.900 -0.023 0.000 1.131 21 G CA 2.042 47.130 45.100 -0.021 0.000 0.775 21 G HN 1.568 nan 8.290 nan 0.000 0.547 22 A N 0.086 122.894 122.820 -0.021 0.000 2.218 22 A HA 0.354 4.674 4.320 0.000 0.000 0.209 22 A C 1.408 178.976 177.584 -0.026 0.000 1.168 22 A CA -0.329 51.695 52.037 -0.022 0.000 0.804 22 A CB -0.020 18.971 19.000 -0.016 0.000 0.834 22 A HN 0.340 nan 8.150 nan 0.000 0.482 23 R N -0.212 120.271 120.500 -0.028 0.000 2.698 23 R HA 0.171 4.511 4.340 0.000 0.000 0.266 23 R C 0.699 176.970 176.300 -0.048 0.000 1.026 23 R CA 0.304 56.384 56.100 -0.032 0.000 1.102 23 R CB 0.320 30.602 30.300 -0.031 0.000 0.978 23 R HN 0.360 nan 8.270 nan 0.000 0.436 24 R N 1.364 121.832 120.500 -0.053 0.000 2.279 24 R HA 0.202 4.542 4.340 0.000 0.000 0.195 24 R C 0.129 176.374 176.300 -0.091 0.000 0.905 24 R CA 0.035 56.084 56.100 -0.084 0.000 1.044 24 R CB 0.366 30.623 30.300 -0.073 0.000 1.056 24 R HN 0.383 nan 8.270 nan 0.000 0.535 25 L N 1.639 122.826 121.223 -0.060 0.000 2.305 25 L HA 0.172 4.512 4.340 0.000 0.000 0.281 25 L C 1.138 177.978 176.870 -0.050 0.000 1.085 25 L CA -0.095 54.713 54.840 -0.053 0.000 0.813 25 L CB 1.739 43.778 42.059 -0.033 0.000 1.157 25 L HN 0.168 nan 8.230 nan 0.000 0.436 26 T N -1.572 112.951 114.554 -0.052 0.000 3.037 26 T HA 0.321 4.671 4.350 0.000 0.000 0.251 26 T C 0.692 175.373 174.700 -0.032 0.000 1.079 26 T CA 0.289 62.362 62.100 -0.045 0.000 1.067 26 T CB 0.705 69.543 68.868 -0.050 0.000 0.948 26 T HN 0.754 nan 8.240 nan 0.000 0.496 27 G N 0.140 108.923 108.800 -0.028 0.000 2.694 27 G HA2 0.383 4.343 3.960 0.000 0.000 0.246 27 G HA3 0.383 4.343 3.960 0.000 0.000 0.246 27 G C -2.075 172.816 174.900 -0.016 0.000 1.205 27 G CA -0.545 44.543 45.100 -0.020 0.000 0.891 27 G HN 0.135 nan 8.290 nan 0.000 0.515 28 D N 0.128 120.521 120.400 -0.012 0.000 2.232 28 D HA 0.296 4.936 4.640 0.000 0.000 0.242 28 D C 0.677 176.973 176.300 -0.006 0.000 1.093 28 D CA -0.199 53.797 54.000 -0.008 0.000 0.845 28 D CB 2.051 42.848 40.800 -0.006 0.000 1.124 28 D HN 0.390 nan 8.370 nan 0.000 0.467 29 Q N 1.421 121.219 119.800 -0.004 0.000 2.311 29 Q HA -0.056 4.284 4.340 0.000 0.000 0.203 29 Q C 1.693 177.694 176.000 0.002 0.000 0.954 29 Q CA 0.680 56.483 55.803 0.000 0.000 0.885 29 Q CB 0.320 29.059 28.738 0.003 0.000 0.963 29 Q HN 0.570 nan 8.270 nan 0.000 0.471 30 T N 1.309 115.864 114.554 0.001 0.000 2.564 30 T HA -0.337 4.013 4.350 0.000 0.000 0.264 30 T C 1.863 176.564 174.700 0.000 0.000 1.100 30 T CA 1.927 64.027 62.100 0.001 0.000 1.171 30 T CB -0.433 68.434 68.868 -0.001 0.000 0.863 30 T HN 0.480 nan 8.240 nan 0.000 0.430 31 A N 1.242 124.062 122.820 -0.001 0.000 1.873 31 A HA 0.202 4.522 4.320 0.000 0.000 0.215 31 A C 2.691 180.276 177.584 0.001 0.000 1.186 31 A CA 2.008 54.045 52.037 -0.001 0.000 0.616 31 A CB -1.201 17.798 19.000 -0.002 0.000 0.823 31 A HN 0.569 nan 8.150 nan 0.000 0.442 32 A N -0.397 122.426 122.820 0.004 0.000 1.908 32 A HA -0.073 4.247 4.320 0.000 0.000 0.218 32 A C 2.199 179.791 177.584 0.014 0.000 1.181 32 A CA 1.539 53.583 52.037 0.011 0.000 0.627 32 A CB -0.557 18.450 19.000 0.012 0.000 0.818 32 A HN 0.470 nan 8.150 nan 0.000 0.445 33 L N -1.393 119.837 121.223 0.011 0.000 2.056 33 L HA -0.126 4.214 4.340 0.000 0.000 0.207 33 L C 2.824 179.694 176.870 0.000 0.000 1.078 33 L CA 1.526 56.372 54.840 0.011 0.000 0.749 33 L CB -0.457 41.608 42.059 0.010 0.000 0.901 33 L HN 0.468 nan 8.230 nan 0.000 0.433 34 R N 0.367 120.866 120.500 -0.003 0.000 2.127 34 R HA -0.169 4.171 4.340 0.000 0.000 0.238 34 R C 1.780 178.071 176.300 -0.015 0.000 1.134 34 R CA 1.630 57.724 56.100 -0.010 0.000 0.975 34 R CB -0.133 30.162 30.300 -0.009 0.000 0.865 34 R HN 0.534 nan 8.270 nan 0.000 0.447 35 N N -0.578 118.117 118.700 -0.009 0.000 2.354 35 N HA -0.096 4.644 4.740 0.000 0.000 0.179 35 N C 1.283 176.781 175.510 -0.020 0.000 1.021 35 N CA 1.079 54.121 53.050 -0.012 0.000 0.887 35 N CB 0.145 38.631 38.487 -0.002 0.000 0.974 35 N HN 0.214 nan 8.380 nan 0.000 0.437 36 S N 0.319 116.010 115.700 -0.015 0.000 2.593 36 S HA 0.134 4.604 4.470 0.000 0.000 0.217 36 S C 0.538 175.095 174.600 -0.071 0.000 0.966 36 S CA -0.170 58.010 58.200 -0.033 0.000 0.914 36 S CB -0.221 62.987 63.200 0.013 0.000 0.776 36 S HN 0.136 nan 8.310 nan 0.000 0.523 37 L N 2.647 123.835 121.223 -0.059 0.000 2.282 37 L HA 0.467 4.807 4.340 0.000 0.000 0.287 37 L C 0.121 176.934 176.870 -0.096 0.000 1.075 37 L CA -0.313 54.483 54.840 -0.074 0.000 0.839 37 L CB 0.921 42.949 42.059 -0.052 0.000 1.219 37 L HN 0.203 nan 8.230 nan 0.000 0.434 38 S N 1.314 116.933 115.700 -0.135 0.000 2.532 38 S HA 0.344 4.814 4.470 0.000 0.000 0.299 38 S C 0.021 174.467 174.600 -0.256 0.000 1.105 38 S CA -0.814 57.294 58.200 -0.154 0.000 1.018 38 S CB 1.281 64.400 63.200 -0.135 0.000 1.021 38 S HN 0.673 nan 8.310 nan 0.000 0.483 39 D N 2.895 123.136 120.400 -0.266 0.000 2.424 39 D HA 0.109 4.749 4.640 0.000 0.000 0.220 39 D C 0.289 176.414 176.300 -0.292 0.000 1.150 39 D CA -0.346 53.378 54.000 -0.460 0.000 0.831 39 D CB -0.188 40.437 40.800 -0.292 0.000 0.981 39 D HN 0.644 nan 8.370 nan 0.000 0.500 40 K N 0.885 121.199 120.400 -0.144 0.000 2.258 40 K HA 0.322 4.642 4.320 0.000 0.000 0.264 40 K C -2.282 174.383 176.600 0.108 0.000 1.007 40 K CA -1.415 54.863 56.287 -0.015 0.000 0.941 40 K CB 0.078 32.563 32.500 -0.024 0.000 0.966 40 K HN -0.127 nan 8.250 nan 0.000 0.480 41 P HA -0.027 nan 4.420 nan 0.000 0.269 41 P C -0.922 176.427 177.300 0.082 0.000 1.215 41 P CA -0.231 62.957 63.100 0.147 0.000 0.780 41 P CB 0.951 32.685 31.700 0.057 0.000 0.898 42 A N 2.566 125.409 122.820 0.038 0.000 2.310 42 A HA 0.250 4.570 4.320 0.000 0.000 0.299 42 A C 1.304 178.868 177.584 -0.033 0.000 1.147 42 A CA -0.556 51.480 52.037 -0.001 0.000 0.818 42 A CB 0.415 19.401 19.000 -0.024 0.000 1.096 42 A HN 0.642 nan 8.150 nan 0.000 0.495 43 K N 0.940 121.319 120.400 -0.036 0.000 2.242 43 K HA 0.038 4.358 4.320 0.000 0.000 0.200 43 K C -0.143 176.397 176.600 -0.100 0.000 1.050 43 K CA 0.664 56.930 56.287 -0.035 0.000 0.981 43 K CB 0.027 32.525 32.500 -0.003 0.000 0.795 43 K HN 0.822 nan 8.250 nan 0.000 0.477 44 N N 0.065 118.658 118.700 -0.179 0.000 2.405 44 N HA 0.381 5.121 4.740 0.000 0.000 0.285 44 N C -1.136 174.194 175.510 -0.300 0.000 1.262 44 N CA -0.529 52.255 53.050 -0.443 0.000 0.773 44 N CB 2.219 40.178 38.487 -0.880 0.000 1.490 44 N HN -0.050 nan 8.380 nan 0.000 0.486 45 I N 1.529 121.890 120.570 -0.348 0.000 2.571 45 I HA 0.414 4.584 4.170 0.000 0.000 0.289 45 I C -0.942 175.036 176.117 -0.232 0.000 1.115 45 I CA -0.511 60.698 61.300 -0.152 0.000 1.045 45 I CB 2.195 40.233 38.000 0.062 0.000 1.238 45 I HN 0.293 nan 8.210 nan 0.000 0.424 46 I N 6.843 127.328 120.570 -0.141 0.000 2.410 46 I HA 0.324 4.495 4.170 0.000 0.000 0.286 46 I C -0.962 175.078 176.117 -0.128 0.000 1.009 46 I CA -0.718 60.494 61.300 -0.146 0.000 1.111 46 I CB 2.020 39.998 38.000 -0.036 0.000 1.262 46 I HN 0.282 nan 8.210 nan 0.000 0.443 47 L N 8.231 129.340 121.223 -0.191 0.000 2.294 47 L HA 0.511 4.851 4.340 0.000 0.000 0.283 47 L C -1.134 175.637 176.870 -0.166 0.000 1.015 47 L CA -0.251 54.499 54.840 -0.151 0.000 0.831 47 L CB 0.821 42.822 42.059 -0.098 0.000 1.217 47 L HN 0.377 nan 8.230 nan 0.000 0.420 48 L N 6.315 127.442 121.223 -0.160 0.000 2.295 48 L HA 0.505 4.845 4.340 0.000 0.000 0.285 48 L C -0.334 176.419 176.870 -0.195 0.000 1.035 48 L CA -0.372 54.377 54.840 -0.151 0.000 0.806 48 L CB 1.601 43.581 42.059 -0.131 0.000 1.214 48 L HN 0.505 nan 8.230 nan 0.000 0.426 49 I N 2.438 122.906 120.570 -0.171 0.000 2.418 49 I HA 0.364 4.534 4.170 0.000 0.000 0.287 49 I C 0.603 176.647 176.117 -0.121 0.000 1.008 49 I CA -0.352 60.833 61.300 -0.192 0.000 1.104 49 I CB 1.807 39.703 38.000 -0.174 0.000 1.264 49 I HN 0.581 nan 8.210 nan 0.000 0.438 50 G N 4.453 113.170 108.800 -0.139 0.000 2.356 50 G HA2 0.189 4.149 3.960 0.000 0.000 0.312 50 G HA3 0.189 4.149 3.960 0.000 0.000 0.312 50 G C -0.274 174.564 174.900 -0.102 0.000 1.096 50 G CA -0.286 44.741 45.100 -0.121 0.000 0.950 50 G HN 0.562 nan 8.290 nan 0.000 0.428 51 D N 2.122 122.491 120.400 -0.052 0.000 2.412 51 D HA 0.310 4.950 4.640 0.000 0.000 0.257 51 D C 1.506 177.749 176.300 -0.094 0.000 1.217 51 D CA 1.365 55.341 54.000 -0.040 0.000 0.897 51 D CB 0.592 41.439 40.800 0.079 0.000 1.132 51 D HN 0.826 nan 8.370 nan 0.000 0.493 52 G N 4.157 112.774 108.800 -0.305 0.000 2.160 52 G HA2 -0.310 3.650 3.960 0.000 0.000 0.251 52 G HA3 -0.310 3.650 3.960 0.000 0.000 0.251 52 G C 0.630 175.480 174.900 -0.082 0.000 1.008 52 G CA 0.383 45.338 45.100 -0.241 0.000 0.724 52 G HN 0.576 nan 8.290 nan 0.000 0.514 53 M N 1.937 121.464 119.600 -0.121 0.000 3.213 53 M HA 0.467 4.947 4.480 0.000 0.000 0.275 53 M C 1.054 177.323 176.300 -0.051 0.000 1.424 53 M CA 0.403 55.657 55.300 -0.077 0.000 1.561 53 M CB -0.577 31.961 32.600 -0.104 0.000 1.109 53 M HN 0.265 nan 8.290 nan 0.000 0.552 54 G N 1.760 110.558 108.800 -0.005 0.000 2.563 54 G HA2 0.111 4.071 3.960 0.000 0.000 0.283 54 G HA3 0.111 4.071 3.960 0.000 0.000 0.283 54 G C -0.048 174.873 174.900 0.034 0.000 1.309 54 G CA -0.433 44.685 45.100 0.031 0.000 1.022 54 G HN 0.693 nan 8.290 nan 0.000 0.501 55 D N -0.914 119.517 120.400 0.051 0.000 2.158 55 D HA -0.149 4.491 4.640 0.000 0.000 0.197 55 D C 2.516 178.847 176.300 0.051 0.000 0.995 55 D CA 1.734 55.764 54.000 0.051 0.000 0.846 55 D CB 0.176 41.010 40.800 0.057 0.000 0.941 55 D HN 0.265 nan 8.370 nan 0.000 0.456 56 S N -0.224 115.505 115.700 0.048 0.000 2.368 56 S HA -0.183 4.287 4.470 0.000 0.000 0.224 56 S C 1.755 176.375 174.600 0.033 0.000 1.029 56 S CA 1.091 59.312 58.200 0.036 0.000 0.988 56 S CB -0.078 63.137 63.200 0.026 0.000 0.838 56 S HN 0.073 nan 8.310 nan 0.000 0.462 57 E N 1.188 121.406 120.200 0.031 0.000 2.072 57 E HA 0.017 4.367 4.350 0.000 0.000 0.191 57 E C 1.913 178.546 176.600 0.056 0.000 0.985 57 E CA 1.141 57.556 56.400 0.024 0.000 0.801 57 E CB -0.325 29.376 29.700 0.001 0.000 0.750 57 E HN 0.591 nan 8.360 nan 0.000 0.452 58 I N 0.487 121.097 120.570 0.065 0.000 2.226 58 I HA -0.270 3.900 4.170 0.000 0.000 0.245 58 I C 1.963 178.196 176.117 0.193 0.000 1.100 58 I CA 1.367 62.748 61.300 0.134 0.000 1.374 58 I CB -0.421 37.643 38.000 0.105 0.000 1.057 58 I HN 0.128 nan 8.210 nan 0.000 0.413 59 T N 0.760 115.382 114.554 0.114 0.000 2.777 59 T HA -0.102 4.248 4.350 0.000 0.000 0.266 59 T C 2.099 176.852 174.700 0.089 0.000 1.040 59 T CA 1.323 63.476 62.100 0.087 0.000 1.141 59 T CB -0.327 68.576 68.868 0.057 0.000 0.868 59 T HN 0.455 nan 8.240 nan 0.000 0.444 60 A N 1.640 124.514 122.820 0.089 0.000 1.877 60 A HA 0.120 4.440 4.320 0.000 0.000 0.216 60 A C 2.659 180.340 177.584 0.162 0.000 1.186 60 A CA 1.910 54.006 52.037 0.098 0.000 0.620 60 A CB -1.175 17.861 19.000 0.060 0.000 0.822 60 A HN 0.509 nan 8.150 nan 0.000 0.443 61 A N -0.600 122.338 122.820 0.197 0.000 1.930 61 A HA -0.145 4.175 4.320 0.000 0.000 0.217 61 A C 2.271 180.024 177.584 0.282 0.000 1.175 61 A CA 1.675 53.896 52.037 0.306 0.000 0.627 61 A CB -0.485 18.721 19.000 0.344 0.000 0.815 61 A HN 0.553 nan 8.150 nan 0.000 0.443 62 R N -0.279 120.269 120.500 0.080 0.000 2.066 62 R HA -0.152 4.188 4.340 0.000 0.000 0.232 62 R C 1.757 177.970 176.300 -0.144 0.000 1.131 62 R CA 1.674 57.540 56.100 -0.389 0.000 0.955 62 R CB -0.344 29.748 30.300 -0.346 0.000 0.851 62 R HN 0.498 nan 8.270 nan 0.000 0.432 63 N N -0.051 118.645 118.700 -0.006 0.000 2.149 63 N HA -0.224 4.516 4.740 0.000 0.000 0.188 63 N C 1.437 176.975 175.510 0.047 0.000 1.019 63 N CA 1.381 54.443 53.050 0.019 0.000 0.857 63 N CB -0.509 38.011 38.487 0.056 0.000 0.997 63 N HN 0.340 nan 8.380 nan 0.000 0.426 64 Y N 0.850 121.169 120.300 0.033 0.000 2.153 64 Y HA 0.048 4.598 4.550 0.000 0.000 0.289 64 Y C 2.290 178.244 175.900 0.090 0.000 1.119 64 Y CA 1.770 59.919 58.100 0.081 0.000 1.116 64 Y CB -0.405 38.149 38.460 0.157 0.000 1.004 64 Y HN 0.050 nan 8.280 nan 0.000 0.501 65 A N -0.395 122.597 122.820 0.287 0.000 1.898 65 A HA -0.046 4.274 4.320 0.000 0.000 0.214 65 A C 1.812 179.402 177.584 0.009 0.000 1.183 65 A CA 1.737 53.916 52.037 0.237 0.000 0.622 65 A CB -0.240 19.012 19.000 0.421 0.000 0.824 65 A HN 0.505 nan 8.150 nan 0.000 0.444 66 E N -1.469 118.659 120.200 -0.119 0.000 2.514 66 E HA 0.331 4.681 4.350 0.000 0.000 0.215 66 E C 0.698 177.227 176.600 -0.118 0.000 0.946 66 E CA 0.680 56.988 56.400 -0.153 0.000 1.038 66 E CB 0.592 30.111 29.700 -0.301 0.000 1.069 66 E HN 0.721 nan 8.360 nan 0.000 0.503 67 G N 1.056 109.789 108.800 -0.112 0.000 2.692 67 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 67 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 67 G C 0.827 175.687 174.900 -0.066 0.000 1.243 67 G CA -0.093 44.959 45.100 -0.080 0.000 0.782 67 G HN 0.192 nan 8.290 nan 0.000 0.625 68 A N 0.369 123.164 122.820 -0.041 0.000 1.903 68 A HA 0.154 4.475 4.320 0.000 0.000 0.219 68 A C 2.695 180.265 177.584 -0.024 0.000 1.191 68 A CA 2.902 54.924 52.037 -0.026 0.000 0.638 68 A CB -0.732 18.259 19.000 -0.015 0.000 0.823 68 A HN 2.459 nan 8.150 nan 0.000 0.451 69 G N -1.225 107.561 108.800 -0.024 0.000 3.141 69 G HA2 0.421 4.381 3.960 0.000 0.000 0.218 69 G HA3 0.421 4.381 3.960 0.000 0.000 0.218 69 G C 0.679 175.575 174.900 -0.006 0.000 1.170 69 G CA 0.667 45.757 45.100 -0.016 0.000 0.769 69 G HN 0.776 nan 8.290 nan 0.000 0.546 70 G N -0.202 108.590 108.800 -0.014 0.000 2.525 70 G HA2 0.561 4.521 3.960 0.000 0.000 0.287 70 G HA3 0.561 4.521 3.960 0.000 0.000 0.287 70 G C -0.874 174.086 174.900 0.100 0.000 1.350 70 G CA -0.845 44.267 45.100 0.019 0.000 1.039 70 G HN 0.594 nan 8.290 nan 0.000 0.513 71 F N -1.953 117.904 119.950 -0.154 0.000 2.650 71 F HA 0.600 5.127 4.527 0.000 0.000 0.310 71 F C -1.876 173.864 175.800 -0.101 0.000 1.112 71 F CA -1.600 56.322 58.000 -0.130 0.000 0.986 71 F CB 1.288 40.260 39.000 -0.045 0.000 1.285 71 F HN 0.294 nan 8.300 nan 0.000 0.440 72 F N 4.620 124.291 119.950 -0.466 0.000 2.466 72 F HA 0.299 4.826 4.527 0.000 0.000 0.363 72 F C 1.601 176.823 175.800 -0.962 0.000 1.109 72 F CA -0.179 57.511 58.000 -0.518 0.000 1.161 72 F CB 1.182 40.024 39.000 -0.263 0.000 1.117 72 F HN 0.710 nan 8.300 nan 0.000 0.539 73 K N 2.019 122.033 120.400 -0.644 0.000 2.360 73 K HA -0.098 4.222 4.320 0.000 0.000 0.201 73 K C 1.712 178.144 176.600 -0.280 0.000 1.046 73 K CA 1.165 57.101 56.287 -0.585 0.000 0.945 73 K CB -0.021 32.347 32.500 -0.220 0.000 0.750 73 K HN 0.900 nan 8.250 nan 0.000 0.464 74 G N 0.446 109.125 108.800 -0.201 0.000 2.805 74 G HA2 -0.023 3.937 3.960 0.000 0.000 0.214 74 G HA3 -0.023 3.937 3.960 0.000 0.000 0.214 74 G C 1.325 176.145 174.900 -0.134 0.000 1.220 74 G CA -0.154 44.857 45.100 -0.148 0.000 0.854 74 G HN 0.108 nan 8.290 nan 0.000 0.623 75 I N 1.558 122.033 120.570 -0.159 0.000 2.194 75 I HA -0.142 4.028 4.170 0.000 0.000 0.246 75 I C 1.532 177.640 176.117 -0.014 0.000 1.093 75 I CA 1.273 62.499 61.300 -0.123 0.000 1.355 75 I CB -0.022 37.840 38.000 -0.229 0.000 1.046 75 I HN 0.072 nan 8.210 nan 0.000 0.413 76 D N 0.520 120.937 120.400 0.028 0.000 2.340 76 D HA 0.109 4.749 4.640 0.000 0.000 0.220 76 D C 1.719 178.137 176.300 0.197 0.000 1.039 76 D CA 0.499 54.575 54.000 0.126 0.000 0.866 76 D CB 0.362 41.296 40.800 0.223 0.000 0.913 76 D HN 0.289 nan 8.370 nan 0.000 0.523 77 A N 0.079 122.963 122.820 0.107 0.000 2.275 77 A HA 0.161 4.481 4.320 0.000 0.000 0.212 77 A C 0.673 178.301 177.584 0.074 0.000 1.201 77 A CA -0.145 51.991 52.037 0.165 0.000 0.843 77 A CB -0.142 18.926 19.000 0.114 0.000 0.873 77 A HN 0.071 nan 8.150 nan 0.000 0.492 78 L N 1.325 122.583 121.223 0.058 0.000 2.315 78 L HA 0.240 4.580 4.340 0.000 0.000 0.283 78 L C -0.858 176.071 176.870 0.097 0.000 1.089 78 L CA -1.232 53.653 54.840 0.075 0.000 0.833 78 L CB 0.794 42.889 42.059 0.059 0.000 1.170 78 L HN 0.135 nan 8.230 nan 0.000 0.442 79 P HA -0.116 nan 4.420 nan 0.000 0.217 79 P C 0.200 177.545 177.300 0.074 0.000 1.150 79 P CA 0.973 64.136 63.100 0.104 0.000 0.832 79 P CB 0.380 32.158 31.700 0.131 0.000 0.787 80 L N 1.574 122.840 121.223 0.072 0.000 2.260 80 L HA 0.286 4.626 4.340 0.000 0.000 0.289 80 L C 0.813 177.700 176.870 0.029 0.000 1.057 80 L CA 0.203 55.068 54.840 0.041 0.000 0.811 80 L CB 0.237 42.313 42.059 0.028 0.000 1.184 80 L HN 0.073 nan 8.230 nan 0.000 0.429 81 T N -0.112 114.455 114.554 0.023 0.000 2.924 81 T HA 0.960 5.310 4.350 0.000 0.000 0.291 81 T C 0.052 174.759 174.700 0.012 0.000 1.045 81 T CA -0.631 61.476 62.100 0.012 0.000 1.015 81 T CB 2.843 71.724 68.868 0.020 0.000 1.103 81 T HN 0.737 nan 8.240 nan 0.000 0.496 82 G N 0.153 108.954 108.800 0.001 0.000 2.619 82 G HA2 0.578 4.538 3.960 0.000 0.000 0.305 82 G HA3 0.578 4.538 3.960 0.000 0.000 0.305 82 G C -2.226 172.686 174.900 0.021 0.000 1.330 82 G CA -0.927 44.185 45.100 0.021 0.000 0.789 82 G HN 0.745 nan 8.290 nan 0.000 0.487 83 Q N -0.613 119.228 119.800 0.069 0.000 2.347 83 Q HA 0.641 4.981 4.340 0.000 0.000 0.271 83 Q C -1.372 174.766 176.000 0.231 0.000 1.064 83 Q CA -0.808 55.065 55.803 0.117 0.000 0.800 83 Q CB 2.633 31.442 28.738 0.118 0.000 1.304 83 Q HN 0.739 nan 8.270 nan 0.000 0.438 84 Y N -1.480 118.886 120.300 0.111 0.000 2.545 84 Y HA 0.819 5.369 4.550 0.000 0.000 0.348 84 Y C -0.675 175.320 175.900 0.158 0.000 1.002 84 Y CA -1.894 56.281 58.100 0.126 0.000 1.039 84 Y CB 0.447 38.980 38.460 0.121 0.000 1.271 84 Y HN 0.583 nan 8.280 nan 0.000 0.467 85 T N -0.029 114.597 114.554 0.120 0.000 2.922 85 T HA 0.478 4.828 4.350 0.000 0.000 0.285 85 T C -0.486 174.073 174.700 -0.235 0.000 1.005 85 T CA -0.096 61.982 62.100 -0.037 0.000 1.061 85 T CB 0.704 69.643 68.868 0.119 0.000 1.007 85 T HN 0.982 nan 8.240 nan 0.000 0.502 86 H N -1.213 117.810 119.070 -0.077 0.000 2.777 86 H HA 0.292 4.848 4.556 0.000 0.000 0.244 86 H C -0.422 174.846 175.328 -0.100 0.000 1.185 86 H CA -1.190 54.748 56.048 -0.183 0.000 0.945 86 H CB -1.328 28.385 29.762 -0.083 0.000 1.994 86 H HN 0.719 nan 8.280 nan 0.000 0.638 87 Y N 0.700 120.954 120.300 -0.077 0.000 2.702 87 Y HA 0.511 5.061 4.550 0.000 0.000 0.336 87 Y C 0.492 176.374 175.900 -0.030 0.000 1.235 87 Y CA -0.719 57.363 58.100 -0.030 0.000 1.492 87 Y CB 0.358 38.788 38.460 -0.050 0.000 1.308 87 Y HN 0.337 nan 8.280 nan 0.000 0.589 88 A N 4.630 127.500 122.820 0.083 0.000 2.450 88 A HA 0.802 5.122 4.320 0.000 0.000 0.281 88 A C -0.703 176.909 177.584 0.048 0.000 1.372 88 A CA -1.047 50.993 52.037 0.005 0.000 0.886 88 A CB 0.442 19.448 19.000 0.011 0.000 1.462 88 A HN 0.841 nan 8.150 nan 0.000 0.514 89 L N 0.218 121.454 121.223 0.021 0.000 2.354 89 L HA 0.377 4.717 4.340 0.000 0.000 0.264 89 L C -0.042 176.844 176.870 0.025 0.000 1.008 89 L CA -0.849 54.003 54.840 0.020 0.000 0.819 89 L CB 1.695 43.764 42.059 0.017 0.000 1.339 89 L HN 0.781 nan 8.230 nan 0.000 0.420 90 N N 1.803 120.494 118.700 -0.015 0.000 2.488 90 N HA 0.041 4.781 4.740 0.000 0.000 0.274 90 N C 0.474 175.965 175.510 -0.031 0.000 1.111 90 N CA 0.015 53.054 53.050 -0.019 0.000 0.974 90 N CB 1.659 40.120 38.487 -0.043 0.000 1.089 90 N HN 0.659 nan 8.380 nan 0.000 0.465 91 K N 3.209 123.568 120.400 -0.067 0.000 2.057 91 K HA -0.157 4.163 4.320 0.000 0.000 0.207 91 K C 1.052 177.563 176.600 -0.148 0.000 1.049 91 K CA 1.400 57.575 56.287 -0.187 0.000 0.931 91 K CB 0.237 32.451 32.500 -0.478 0.000 0.714 91 K HN 0.388 nan 8.250 nan 0.000 0.440 92 K N -0.094 120.241 120.400 -0.108 0.000 1.967 92 K HA -0.092 4.228 4.320 0.000 0.000 0.212 92 K C 2.242 178.815 176.600 -0.045 0.000 1.044 92 K CA 2.182 58.426 56.287 -0.072 0.000 0.942 92 K CB -0.865 31.602 32.500 -0.057 0.000 0.726 92 K HN 0.364 nan 8.250 nan 0.000 0.440 93 T N -2.490 112.041 114.554 -0.038 0.000 2.951 93 T HA 0.040 4.390 4.350 0.000 0.000 0.268 93 T C 1.585 176.272 174.700 -0.022 0.000 1.073 93 T CA 1.104 63.190 62.100 -0.025 0.000 1.134 93 T CB -0.392 68.462 68.868 -0.024 0.000 0.884 93 T HN 0.412 nan 8.240 nan 0.000 0.479 94 G N 1.300 110.081 108.800 -0.032 0.000 2.168 94 G HA2 -0.268 3.692 3.960 0.000 0.000 0.263 94 G HA3 -0.268 3.692 3.960 0.000 0.000 0.263 94 G C 0.012 174.898 174.900 -0.023 0.000 0.977 94 G CA 0.493 45.577 45.100 -0.027 0.000 0.659 94 G HN 0.723 nan 8.290 nan 0.000 0.533 95 K N 0.725 121.102 120.400 -0.039 0.000 2.098 95 K HA 0.485 4.805 4.320 0.000 0.000 0.257 95 K C -2.340 174.190 176.600 -0.117 0.000 0.999 95 K CA -2.010 54.238 56.287 -0.064 0.000 0.924 95 K CB 0.792 33.256 32.500 -0.059 0.000 1.028 95 K HN -0.014 nan 8.250 nan 0.000 0.466 96 P HA -0.078 nan 4.420 nan 0.000 0.267 96 P C -1.078 175.905 177.300 -0.528 0.000 1.200 96 P CA 0.246 63.136 63.100 -0.349 0.000 0.772 96 P CB 0.418 31.742 31.700 -0.627 0.000 0.855 97 D N 1.662 121.859 120.400 -0.338 0.000 2.453 97 D HA 0.142 4.782 4.640 0.000 0.000 0.238 97 D C 0.245 176.429 176.300 -0.192 0.000 1.088 97 D CA -0.524 53.326 54.000 -0.251 0.000 0.854 97 D CB 0.377 41.138 40.800 -0.066 0.000 1.076 97 D HN 0.239 nan 8.370 nan 0.000 0.533 98 Y N 1.551 121.892 120.300 0.068 0.000 2.384 98 Y HA -0.024 4.526 4.550 0.000 0.000 0.289 98 Y C 1.003 176.967 175.900 0.107 0.000 1.152 98 Y CA 0.446 58.590 58.100 0.074 0.000 1.258 98 Y CB 0.098 38.571 38.460 0.023 0.000 0.979 98 Y HN 0.148 nan 8.280 nan 0.000 0.549 99 V N 0.269 120.305 119.914 0.204 0.000 2.349 99 V HA 0.219 4.339 4.120 0.000 0.000 0.284 99 V C 0.198 176.373 176.094 0.134 0.000 1.014 99 V CA -0.987 61.424 62.300 0.185 0.000 0.826 99 V CB 1.283 33.190 31.823 0.139 0.000 1.009 99 V HN 0.039 nan 8.190 nan 0.000 0.431 100 T N 3.297 117.959 114.554 0.181 0.000 2.849 100 T HA 0.358 4.708 4.350 0.000 0.000 0.284 100 T C -0.247 174.516 174.700 0.105 0.000 1.004 100 T CA -0.418 61.758 62.100 0.127 0.000 1.021 100 T CB 1.019 69.984 68.868 0.162 0.000 1.013 100 T HN 0.928 nan 8.240 nan 0.000 0.527 101 D N 0.386 120.834 120.400 0.080 0.000 2.569 101 D HA 0.275 4.915 4.640 0.000 0.000 0.266 101 D C 1.288 177.700 176.300 0.187 0.000 1.164 101 D CA -0.493 53.583 54.000 0.127 0.000 1.071 101 D CB 0.694 41.517 40.800 0.037 0.000 1.183 101 D HN 0.444 nan 8.370 nan 0.000 0.613 102 S N -0.694 115.163 115.700 0.263 0.000 2.382 102 S HA -0.131 4.339 4.470 0.000 0.000 0.228 102 S C 1.979 176.556 174.600 -0.039 0.000 1.027 102 S CA 1.658 59.975 58.200 0.195 0.000 0.991 102 S CB -0.800 62.545 63.200 0.242 0.000 0.823 102 S HN 0.594 nan 8.310 nan 0.000 0.469 103 A N 1.488 124.258 122.820 -0.084 0.000 1.855 103 A HA 0.257 4.577 4.320 0.000 0.000 0.215 103 A C 2.531 179.960 177.584 -0.258 0.000 1.191 103 A CA 1.822 53.742 52.037 -0.194 0.000 0.613 103 A CB -1.533 17.367 19.000 -0.167 0.000 0.829 103 A HN 0.813 nan 8.150 nan 0.000 0.442 104 A N 0.217 122.912 122.820 -0.209 0.000 1.933 104 A HA -0.082 4.238 4.320 0.000 0.000 0.218 104 A C 2.491 179.931 177.584 -0.240 0.000 1.175 104 A CA 2.391 54.286 52.037 -0.236 0.000 0.628 104 A CB -0.881 18.018 19.000 -0.167 0.000 0.814 104 A HN 0.912 nan 8.150 nan 0.000 0.444 105 S N 0.060 115.653 115.700 -0.179 0.000 2.371 105 S HA 0.133 4.603 4.470 0.000 0.000 0.224 105 S C 2.139 176.390 174.600 -0.582 0.000 1.029 105 S CA 1.067 59.162 58.200 -0.174 0.000 0.978 105 S CB -0.701 62.542 63.200 0.072 0.000 0.833 105 S HN 0.843 nan 8.310 nan 0.000 0.466 106 A N 1.881 124.183 122.820 -0.864 0.000 1.933 106 A HA -0.044 4.276 4.320 0.000 0.000 0.218 106 A C 2.381 179.234 177.584 -1.218 0.000 1.175 106 A CA 2.083 53.131 52.037 -1.649 0.000 0.628 106 A CB -1.653 16.832 19.000 -0.858 0.000 0.814 106 A HN 0.546 nan 8.150 nan 0.000 0.444 107 T N 0.146 114.288 114.554 -0.688 0.000 2.788 107 T HA 0.009 4.359 4.350 0.000 0.000 0.268 107 T C 2.209 176.631 174.700 -0.464 0.000 1.044 107 T CA 1.430 63.229 62.100 -0.501 0.000 1.139 107 T CB -0.398 68.242 68.868 -0.380 0.000 0.867 107 T HN 0.605 nan 8.240 nan 0.000 0.454 108 A N 1.535 124.104 122.820 -0.420 0.000 1.858 108 A HA -0.108 4.212 4.320 0.000 0.000 0.216 108 A C 2.153 179.654 177.584 -0.139 0.000 1.190 108 A CA 1.882 53.759 52.037 -0.267 0.000 0.617 108 A CB -1.114 17.773 19.000 -0.189 0.000 0.827 108 A HN 0.852 nan 8.150 nan 0.000 0.443 109 W N 1.075 122.355 121.300 -0.032 0.000 2.584 109 W HA 0.036 4.696 4.660 0.000 0.000 0.264 109 W C 1.743 178.334 176.519 0.120 0.000 1.264 109 W CA 1.291 58.684 57.345 0.079 0.000 1.306 109 W CB -0.977 28.562 29.460 0.133 0.000 1.110 109 W HN 0.341 nan 8.180 nan 0.000 0.606 110 S N -1.623 114.014 115.700 -0.106 0.000 2.524 110 S HA 0.138 4.608 4.470 0.000 0.000 0.216 110 S C 1.271 175.782 174.600 -0.148 0.000 0.987 110 S CA 0.874 59.090 58.200 0.027 0.000 0.909 110 S CB -0.270 62.851 63.200 -0.133 0.000 0.781 110 S HN 0.204 nan 8.310 nan 0.000 0.521 111 T N 0.044 114.290 114.554 -0.514 0.000 2.989 111 T HA 0.486 4.836 4.350 0.000 0.000 0.250 111 T C 1.249 174.974 174.700 -1.624 0.000 0.981 111 T CA 0.450 62.011 62.100 -0.898 0.000 0.980 111 T CB 0.348 68.929 68.868 -0.477 0.000 1.133 111 T HN 0.750 nan 8.240 nan 0.000 0.489 112 G N 1.458 109.637 108.800 -1.035 0.000 2.141 112 G HA2 -0.158 3.802 3.960 0.000 0.000 0.242 112 G HA3 -0.158 3.802 3.960 0.000 0.000 0.242 112 G C -0.003 174.758 174.900 -0.231 0.000 0.982 112 G CA 0.213 44.968 45.100 -0.574 0.000 0.662 112 G HN 0.701 nan 8.290 nan 0.000 0.527 113 V N 0.306 120.013 119.914 -0.344 0.000 2.709 113 V HA 0.704 4.824 4.120 0.000 0.000 0.308 113 V C -0.077 175.871 176.094 -0.244 0.000 1.062 113 V CA -1.268 60.862 62.300 -0.283 0.000 0.901 113 V CB 1.721 33.263 31.823 -0.467 0.000 1.003 113 V HN 0.186 nan 8.190 nan 0.000 0.425 114 K N 2.742 123.031 120.400 -0.185 0.000 2.219 114 K HA 0.524 4.844 4.320 0.000 0.000 0.258 114 K C -0.103 176.401 176.600 -0.159 0.000 1.008 114 K CA 0.013 56.191 56.287 -0.182 0.000 0.928 114 K CB 1.503 33.914 32.500 -0.148 0.000 0.983 114 K HN 0.883 nan 8.250 nan 0.000 0.484 115 T N -0.009 114.452 114.554 -0.154 0.000 2.711 115 T HA 0.420 4.770 4.350 0.000 0.000 0.302 115 T C -1.467 173.179 174.700 -0.090 0.000 1.373 115 T CA -0.769 61.252 62.100 -0.132 0.000 1.000 115 T CB 0.338 69.055 68.868 -0.250 0.000 1.483 115 T HN 0.414 nan 8.240 nan 0.000 0.499 116 Y N 0.946 121.191 120.300 -0.091 0.000 2.316 116 Y HA 0.680 5.230 4.550 0.000 0.000 0.324 116 Y C 0.424 176.287 175.900 -0.062 0.000 1.267 116 Y CA -1.294 56.763 58.100 -0.071 0.000 1.311 116 Y CB 0.038 38.458 38.460 -0.067 0.000 1.267 116 Y HN 0.372 nan 8.280 nan 0.000 0.516 117 N N 1.153 119.885 118.700 0.054 0.000 2.447 117 N HA 0.306 5.046 4.740 0.000 0.000 0.263 117 N C 0.969 176.468 175.510 -0.018 0.000 1.226 117 N CA 1.214 54.254 53.050 -0.017 0.000 0.906 117 N CB 0.867 39.370 38.487 0.025 0.000 1.060 117 N HN 1.093 nan 8.380 nan 0.000 0.468 118 G N 0.070 108.798 108.800 -0.119 0.000 2.218 118 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 118 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 118 G C 0.147 174.923 174.900 -0.207 0.000 0.994 118 G CA 0.046 45.096 45.100 -0.083 0.000 0.637 118 G HN 0.875 nan 8.290 nan 0.000 0.505 119 A N 0.438 122.938 122.820 -0.533 0.000 2.327 119 A HA 0.791 5.111 4.320 0.000 0.000 0.283 119 A C -0.019 177.346 177.584 -0.366 0.000 1.127 119 A CA -0.003 51.670 52.037 -0.606 0.000 0.810 119 A CB 0.580 18.826 19.000 -1.255 0.000 1.066 119 A HN 0.829 nan 8.150 nan 0.000 0.492 120 L N 2.219 123.292 121.223 -0.251 0.000 2.372 120 L HA 0.530 4.870 4.340 0.000 0.000 0.273 120 L C 1.109 177.845 176.870 -0.223 0.000 0.989 120 L CA 0.142 54.838 54.840 -0.239 0.000 0.841 120 L CB 1.617 43.558 42.059 -0.197 0.000 1.225 120 L HN 1.216 nan 8.230 nan 0.000 0.414 121 G N 2.951 111.596 108.800 -0.259 0.000 2.168 121 G HA2 -0.224 3.736 3.960 0.000 0.000 0.257 121 G HA3 -0.224 3.736 3.960 0.000 0.000 0.257 121 G C -0.088 174.863 174.900 0.084 0.000 0.997 121 G CA 0.417 45.396 45.100 -0.201 0.000 0.708 121 G HN 0.685 nan 8.290 nan 0.000 0.520 122 V N -2.367 117.556 119.914 0.014 0.000 2.925 122 V HA 0.807 4.927 4.120 0.000 0.000 0.311 122 V C 0.134 176.272 176.094 0.073 0.000 1.104 122 V CA -0.634 61.733 62.300 0.112 0.000 0.954 122 V CB 2.034 33.917 31.823 0.099 0.000 1.022 122 V HN 0.373 nan 8.190 nan 0.000 0.427 123 D N 3.253 123.768 120.400 0.191 0.000 2.398 123 D HA 0.165 4.805 4.640 0.000 0.000 0.264 123 D C 1.382 177.745 176.300 0.105 0.000 1.263 123 D CA -0.031 54.023 54.000 0.091 0.000 1.037 123 D CB 0.460 41.355 40.800 0.158 0.000 1.101 123 D HN 0.821 nan 8.370 nan 0.000 0.551 124 I N -3.291 117.262 120.570 -0.029 0.000 2.916 124 I HA -0.104 4.066 4.170 0.000 0.000 0.267 124 I C 0.907 176.924 176.117 -0.166 0.000 1.263 124 I CA 0.826 62.108 61.300 -0.031 0.000 1.471 124 I CB -0.528 37.373 38.000 -0.165 0.000 1.089 124 I HN 0.217 nan 8.210 nan 0.000 0.468 125 H N 1.809 120.945 119.070 0.110 0.000 2.539 125 H HA 0.231 4.787 4.556 0.000 0.000 0.269 125 H C 0.277 175.645 175.328 0.066 0.000 0.980 125 H CA 0.335 56.419 56.048 0.061 0.000 1.152 125 H CB -0.004 29.790 29.762 0.053 0.000 1.407 125 H HN 0.542 nan 8.280 nan 0.000 0.564 126 E N 0.095 120.407 120.200 0.187 0.000 3.413 126 E HA -0.176 4.174 4.350 0.000 0.000 0.300 126 E C -0.186 176.480 176.600 0.110 0.000 0.891 126 E CA 0.377 56.873 56.400 0.159 0.000 1.050 126 E CB -1.128 28.640 29.700 0.113 0.000 1.534 126 E HN 0.406 nan 8.360 nan 0.000 0.436 127 K N 1.484 121.954 120.400 0.117 0.000 2.205 127 K HA 0.177 4.497 4.320 0.000 0.000 0.279 127 K C -0.235 176.323 176.600 -0.070 0.000 1.027 127 K CA -0.550 55.737 56.287 -0.001 0.000 0.932 127 K CB 0.658 33.142 32.500 -0.026 0.000 1.032 127 K HN -0.020 nan 8.250 nan 0.000 0.466 128 D N 2.085 122.388 120.400 -0.163 0.000 2.345 128 D HA 0.143 4.783 4.640 0.000 0.000 0.247 128 D C -0.185 175.893 176.300 -0.369 0.000 1.108 128 D CA 0.356 54.264 54.000 -0.154 0.000 0.894 128 D CB 0.574 41.209 40.800 -0.275 0.000 1.203 128 D HN 0.346 nan 8.370 nan 0.000 0.430 129 H N 0.761 119.849 119.070 0.029 0.000 2.771 129 H HA 0.292 4.848 4.556 0.000 0.000 0.361 129 H C -2.346 173.020 175.328 0.063 0.000 1.108 129 H CA -1.532 54.510 56.048 -0.010 0.000 1.201 129 H CB 2.246 31.969 29.762 -0.064 0.000 1.681 129 H HN 0.215 nan 8.280 nan 0.000 0.534 130 P HA -0.030 nan 4.420 nan 0.000 0.268 130 P C 0.265 177.632 177.300 0.111 0.000 1.205 130 P CA -0.093 63.087 63.100 0.133 0.000 0.771 130 P CB 0.825 32.572 31.700 0.077 0.000 0.858 131 T N -0.146 114.477 114.554 0.115 0.000 2.918 131 T HA 0.183 4.533 4.350 0.000 0.000 0.283 131 T C 1.273 176.007 174.700 0.057 0.000 1.001 131 T CA -0.699 61.422 62.100 0.036 0.000 1.041 131 T CB 0.591 69.443 68.868 -0.027 0.000 1.028 131 T HN 0.202 nan 8.240 nan 0.000 0.511 132 I N 1.554 122.153 120.570 0.048 0.000 2.335 132 I HA -0.036 4.135 4.170 0.000 0.000 0.251 132 I C 2.015 177.921 176.117 -0.351 0.000 1.129 132 I CA 1.191 62.399 61.300 -0.153 0.000 1.402 132 I CB -0.500 37.312 38.000 -0.314 0.000 1.069 132 I HN 0.801 nan 8.210 nan 0.000 0.424 133 L N 0.054 121.115 121.223 -0.270 0.000 2.027 133 L HA -0.200 4.140 4.340 0.000 0.000 0.206 133 L C 2.369 179.227 176.870 -0.020 0.000 1.074 133 L CA 1.609 56.375 54.840 -0.124 0.000 0.745 133 L CB -0.480 41.628 42.059 0.083 0.000 0.898 133 L HN 0.246 nan 8.230 nan 0.000 0.433 134 E N -0.359 119.846 120.200 0.009 0.000 2.110 134 E HA -0.269 4.081 4.350 0.000 0.000 0.193 134 E C 2.167 178.777 176.600 0.016 0.000 0.988 134 E CA 1.769 58.192 56.400 0.037 0.000 0.804 134 E CB -0.202 29.540 29.700 0.069 0.000 0.745 134 E HN 0.577 nan 8.360 nan 0.000 0.458 135 M N 0.237 119.832 119.600 -0.009 0.000 2.200 135 M HA -0.070 4.410 4.480 0.000 0.000 0.265 135 M C 2.448 178.727 176.300 -0.034 0.000 1.066 135 M CA 1.185 56.473 55.300 -0.020 0.000 1.127 135 M CB -0.078 32.501 32.600 -0.034 0.000 1.379 135 M HN 0.124 nan 8.290 nan 0.000 0.420 136 A N 0.598 123.384 122.820 -0.057 0.000 1.898 136 A HA -0.175 4.145 4.320 0.000 0.000 0.216 136 A C 2.140 179.745 177.584 0.035 0.000 1.181 136 A CA 1.806 53.834 52.037 -0.016 0.000 0.620 136 A CB -0.565 18.436 19.000 0.002 0.000 0.819 136 A HN 0.445 nan 8.150 nan 0.000 0.442 137 K N -0.166 120.261 120.400 0.044 0.000 2.097 137 K HA -0.040 4.280 4.320 0.000 0.000 0.206 137 K C 2.015 178.638 176.600 0.037 0.000 1.049 137 K CA 1.204 57.524 56.287 0.054 0.000 0.933 137 K CB -0.312 32.224 32.500 0.059 0.000 0.717 137 K HN 0.335 nan 8.250 nan 0.000 0.442 138 A N 0.725 123.561 122.820 0.026 0.000 1.969 138 A HA 0.003 4.323 4.320 0.000 0.000 0.218 138 A C 2.124 179.719 177.584 0.017 0.000 1.169 138 A CA 1.525 53.574 52.037 0.020 0.000 0.635 138 A CB -0.498 18.512 19.000 0.016 0.000 0.810 138 A HN 0.447 nan 8.150 nan 0.000 0.445 139 A N -2.061 120.768 122.820 0.015 0.000 2.238 139 A HA 0.424 4.744 4.320 0.000 0.000 0.208 139 A C 1.740 179.338 177.584 0.023 0.000 1.177 139 A CA 1.200 53.245 52.037 0.013 0.000 0.804 139 A CB -0.720 18.282 19.000 0.002 0.000 0.823 139 A HN 1.778 nan 8.150 nan 0.000 0.482 140 G N -1.882 106.937 108.800 0.032 0.000 2.195 140 G HA2 -0.170 3.790 3.960 0.000 0.000 0.224 140 G HA3 -0.170 3.790 3.960 0.000 0.000 0.224 140 G C 0.008 174.941 174.900 0.056 0.000 0.990 140 G CA 0.105 45.228 45.100 0.038 0.000 0.639 140 G HN 0.330 nan 8.290 nan 0.000 0.514 141 L N 1.525 122.789 121.223 0.068 0.000 2.464 141 L HA 0.665 5.005 4.340 0.000 0.000 0.264 141 L C 1.207 178.154 176.870 0.127 0.000 1.199 141 L CA 0.692 55.595 54.840 0.106 0.000 0.818 141 L CB 0.634 42.763 42.059 0.117 0.000 1.102 141 L HN 0.530 nan 8.230 nan 0.000 0.473 142 A N 0.600 123.521 122.820 0.168 0.000 2.340 142 A HA 0.653 4.973 4.320 0.000 0.000 0.268 142 A C -0.085 177.623 177.584 0.207 0.000 1.100 142 A CA -0.160 51.965 52.037 0.146 0.000 0.803 142 A CB 0.154 19.220 19.000 0.110 0.000 1.043 142 A HN 0.737 nan 8.150 nan 0.000 0.488 143 T N -0.525 114.125 114.554 0.161 0.000 2.861 143 T HA 0.733 5.083 4.350 0.000 0.000 0.287 143 T C -0.125 174.655 174.700 0.133 0.000 1.003 143 T CA -0.036 62.193 62.100 0.215 0.000 0.977 143 T CB 1.702 70.711 68.868 0.235 0.000 0.996 143 T HN 1.323 nan 8.240 nan 0.000 0.448 144 G N 0.868 109.735 108.800 0.111 0.000 2.519 144 G HA2 0.643 4.603 3.960 0.000 0.000 0.307 144 G HA3 0.643 4.603 3.960 0.000 0.000 0.307 144 G C -1.494 173.431 174.900 0.042 0.000 1.266 144 G CA -1.000 44.120 45.100 0.033 0.000 0.970 144 G HN 0.957 nan 8.290 nan 0.000 0.481 145 N N -0.270 118.457 118.700 0.044 0.000 2.571 145 N HA 0.402 5.142 4.740 0.000 0.000 0.286 145 N C -1.508 174.030 175.510 0.045 0.000 1.138 145 N CA -0.475 52.613 53.050 0.063 0.000 0.859 145 N CB 2.257 40.804 38.487 0.100 0.000 1.414 145 N HN 0.513 nan 8.380 nan 0.000 0.529 146 V N 1.732 121.664 119.914 0.029 0.000 2.823 146 V HA 0.906 5.026 4.120 0.000 0.000 0.312 146 V C -0.989 175.132 176.094 0.044 0.000 1.072 146 V CA -0.143 62.179 62.300 0.036 0.000 0.937 146 V CB 1.810 33.640 31.823 0.012 0.000 1.013 146 V HN 0.582 nan 8.190 nan 0.000 0.430 147 S N 2.430 118.166 115.700 0.060 0.000 2.547 147 S HA 0.479 4.949 4.470 0.000 0.000 0.270 147 S C 0.390 175.026 174.600 0.061 0.000 1.150 147 S CA 0.165 58.404 58.200 0.066 0.000 0.850 147 S CB 1.863 65.127 63.200 0.107 0.000 1.118 147 S HN 1.584 nan 8.310 nan 0.000 0.461 148 T N 0.672 115.248 114.554 0.036 0.000 3.107 148 T HA 0.567 4.917 4.350 0.000 0.000 0.249 148 T C 0.793 175.508 174.700 0.026 0.000 1.096 148 T CA 0.417 62.531 62.100 0.022 0.000 1.012 148 T CB -0.057 68.801 68.868 -0.016 0.000 0.977 148 T HN 0.880 nan 8.240 nan 0.000 0.527 149 A N 1.219 124.060 122.820 0.035 0.000 2.298 149 A HA 0.612 4.932 4.320 0.000 0.000 0.302 149 A C -0.014 177.602 177.584 0.054 0.000 1.177 149 A CA -0.933 51.109 52.037 0.009 0.000 0.912 149 A CB 0.532 19.487 19.000 -0.076 0.000 1.331 149 A HN 0.471 nan 8.150 nan 0.000 0.504 150 E N -0.319 119.914 120.200 0.055 0.000 2.415 150 E HA 0.053 4.403 4.350 0.000 0.000 0.262 150 E C 0.287 176.914 176.600 0.044 0.000 1.038 150 E CA -0.531 55.903 56.400 0.057 0.000 0.921 150 E CB 0.309 30.046 29.700 0.063 0.000 0.950 150 E HN 0.409 nan 8.360 nan 0.000 0.438 151 L N 2.319 123.556 121.223 0.025 0.000 2.275 151 L HA -0.145 4.195 4.340 0.000 0.000 0.215 151 L C 1.720 178.531 176.870 -0.098 0.000 1.119 151 L CA 1.615 56.461 54.840 0.010 0.000 0.790 151 L CB -0.826 41.269 42.059 0.059 0.000 0.919 151 L HN 0.540 nan 8.230 nan 0.000 0.443 152 Q N -1.790 117.849 119.800 -0.267 0.000 2.482 152 Q HA -0.061 4.279 4.340 0.000 0.000 0.209 152 Q C 0.406 176.079 176.000 -0.545 0.000 0.961 152 Q CA 0.099 55.552 55.803 -0.584 0.000 0.945 152 Q CB -0.464 27.546 28.738 -1.213 0.000 1.012 152 Q HN 0.416 nan 8.270 nan 0.000 0.515 153 H N -0.545 118.366 119.070 -0.265 0.000 2.707 153 H HA 0.330 4.886 4.556 0.000 0.000 0.359 153 H C 1.123 176.414 175.328 -0.063 0.000 1.113 153 H CA 0.235 56.242 56.048 -0.068 0.000 1.422 153 H CB 0.903 30.671 29.762 0.009 0.000 1.443 153 H HN 0.061 nan 8.280 nan 0.000 0.591 154 A N 3.272 125.771 122.820 -0.535 0.000 1.915 154 A HA -0.288 4.032 4.320 0.000 0.000 0.220 154 A C 2.261 179.580 177.584 -0.442 0.000 1.198 154 A CA 2.640 54.397 52.037 -0.467 0.000 0.647 154 A CB -1.393 17.404 19.000 -0.339 0.000 0.825 154 A HN 0.873 nan 8.150 nan 0.000 0.456 155 T N 0.315 114.535 114.554 -0.558 0.000 2.643 155 T HA -0.082 4.268 4.350 0.000 0.000 0.264 155 T C -0.122 174.562 174.700 -0.027 0.000 1.045 155 T CA 1.625 63.642 62.100 -0.138 0.000 1.155 155 T CB -1.345 67.595 68.868 0.120 0.000 0.863 155 T HN 0.537 nan 8.240 nan 0.000 0.420 156 P HA 0.087 nan 4.420 nan 0.000 0.219 156 P C 1.454 178.738 177.300 -0.027 0.000 1.150 156 P CA 1.188 64.310 63.100 0.037 0.000 0.814 156 P CB -0.198 31.539 31.700 0.061 0.000 0.787 157 A N 0.816 123.574 122.820 -0.103 0.000 1.972 157 A HA -0.020 4.300 4.320 0.000 0.000 0.219 157 A C 2.453 179.939 177.584 -0.164 0.000 1.169 157 A CA 1.798 53.753 52.037 -0.136 0.000 0.635 157 A CB -1.478 17.416 19.000 -0.178 0.000 0.810 157 A HN 0.215 nan 8.150 nan 0.000 0.446 158 A N -0.347 122.356 122.820 -0.195 0.000 2.076 158 A HA -0.017 4.303 4.320 0.000 0.000 0.220 158 A C 2.013 179.462 177.584 -0.225 0.000 1.160 158 A CA 1.377 53.259 52.037 -0.259 0.000 0.653 158 A CB -0.495 18.303 19.000 -0.337 0.000 0.801 158 A HN 0.498 nan 8.150 nan 0.000 0.455 159 L N -0.743 120.417 121.223 -0.105 0.000 2.313 159 L HA -0.043 4.297 4.340 0.000 0.000 0.214 159 L C 1.948 178.789 176.870 -0.048 0.000 1.119 159 L CA 1.110 55.931 54.840 -0.031 0.000 0.809 159 L CB 0.076 42.200 42.059 0.107 0.000 0.933 159 L HN 0.446 nan 8.230 nan 0.000 0.449 160 V N -5.274 114.592 119.914 -0.079 0.000 3.502 160 V HA 0.546 4.666 4.120 0.000 0.000 0.288 160 V C 0.508 176.553 176.094 -0.083 0.000 1.461 160 V CA -0.035 62.240 62.300 -0.041 0.000 1.029 160 V CB 0.178 32.004 31.823 0.005 0.000 0.843 160 V HN 0.078 nan 8.190 nan 0.000 0.438 161 A N 0.069 122.759 122.820 -0.217 0.000 2.380 161 A HA 0.889 5.209 4.320 0.000 0.000 0.315 161 A C -1.261 176.066 177.584 -0.428 0.000 1.101 161 A CA -0.564 51.358 52.037 -0.192 0.000 0.771 161 A CB 1.032 19.954 19.000 -0.130 0.000 1.287 161 A HN 0.621 nan 8.150 nan 0.000 0.436 162 H N 0.021 119.064 119.070 -0.046 0.000 2.791 162 H HA 0.548 5.104 4.556 0.000 0.000 0.272 162 H C -0.900 174.409 175.328 -0.032 0.000 1.188 162 H CA -0.225 55.796 56.048 -0.044 0.000 1.436 162 H CB 1.330 31.070 29.762 -0.036 0.000 1.467 162 H HN 0.380 nan 8.280 nan 0.000 0.500 163 V N 1.627 121.550 119.914 0.015 0.000 2.823 163 V HA 0.165 4.285 4.120 0.000 0.000 0.312 163 V C 1.204 177.310 176.094 0.019 0.000 1.072 163 V CA -0.477 61.835 62.300 0.020 0.000 0.937 163 V CB 2.345 34.168 31.823 -0.001 0.000 1.013 163 V HN 0.915 nan 8.190 nan 0.000 0.430 164 T N -1.312 113.278 114.554 0.059 0.000 3.067 164 T HA 0.067 4.417 4.350 0.000 0.000 0.261 164 T C 0.690 175.467 174.700 0.130 0.000 1.110 164 T CA 0.784 62.957 62.100 0.121 0.000 1.113 164 T CB 0.153 69.100 68.868 0.132 0.000 0.917 164 T HN 0.564 nan 8.240 nan 0.000 0.499 165 S N 0.744 116.484 115.700 0.066 0.000 2.619 165 S HA 0.380 4.850 4.470 0.000 0.000 0.280 165 S C 0.931 175.552 174.600 0.035 0.000 1.150 165 S CA -1.056 57.179 58.200 0.059 0.000 0.978 165 S CB 1.377 64.613 63.200 0.060 0.000 1.041 165 S HN 0.488 nan 8.310 nan 0.000 0.485 166 R N 3.561 124.074 120.500 0.023 0.000 2.303 166 R HA 0.008 4.348 4.340 0.000 0.000 0.225 166 R C 0.902 177.299 176.300 0.160 0.000 1.114 166 R CA 1.054 57.188 56.100 0.056 0.000 1.007 166 R CB -0.376 29.945 30.300 0.035 0.000 0.861 166 R HN 0.471 nan 8.270 nan 0.000 0.471 167 K N 0.484 120.932 120.400 0.080 0.000 2.486 167 K HA 0.062 4.382 4.320 0.000 0.000 0.194 167 K C 0.176 176.802 176.600 0.043 0.000 1.033 167 K CA 0.294 56.581 56.287 -0.000 0.000 1.004 167 K CB 0.287 32.750 32.500 -0.062 0.000 0.798 167 K HN 0.164 nan 8.250 nan 0.000 0.495 168 c N 2.547 121.217 118.600 0.117 0.000 3.247 168 c HA 0.147 4.717 4.570 0.000 0.000 0.573 168 c C 1.429 175.629 174.090 0.183 0.000 1.106 168 c CA -0.876 55.514 56.329 0.103 0.000 1.209 168 c CB -2.313 40.230 42.510 0.055 0.000 1.460 168 c HN 0.344 nan 8.230 nan 0.000 0.634 169 Y N 1.807 122.079 120.300 -0.047 0.000 2.070 169 Y HA 0.061 4.611 4.550 0.000 0.000 0.280 169 Y C 1.917 177.753 175.900 -0.106 0.000 1.148 169 Y CA 1.711 59.770 58.100 -0.068 0.000 1.125 169 Y CB -0.821 37.607 38.460 -0.053 0.000 0.975 169 Y HN 0.518 nan 8.280 nan 0.000 0.492 170 G N -2.734 106.121 108.800 0.092 0.000 3.042 170 G HA2 0.384 4.344 3.960 0.000 0.000 0.278 170 G HA3 0.384 4.344 3.960 0.000 0.000 0.278 170 G C -2.098 172.795 174.900 -0.011 0.000 1.371 170 G CA -1.159 43.930 45.100 -0.019 0.000 1.009 170 G HN -0.158 nan 8.290 nan 0.000 0.523 171 P HA -0.193 nan 4.420 nan 0.000 0.216 171 P C 2.331 179.630 177.300 -0.003 0.000 1.157 171 P CA 2.752 65.846 63.100 -0.010 0.000 0.880 171 P CB 0.107 31.801 31.700 -0.010 0.000 0.791 172 S N -0.810 114.888 115.700 -0.004 0.000 2.383 172 S HA -0.098 4.372 4.470 0.000 0.000 0.227 172 S C 2.112 176.707 174.600 -0.008 0.000 1.026 172 S CA 1.214 59.411 58.200 -0.005 0.000 0.981 172 S CB -1.459 61.737 63.200 -0.007 0.000 0.818 172 S HN 0.135 nan 8.310 nan 0.000 0.472 173 A N 1.672 124.488 122.820 -0.007 0.000 1.929 173 A HA 0.062 4.382 4.320 0.000 0.000 0.216 173 A C 2.386 179.969 177.584 -0.002 0.000 1.176 173 A CA 1.717 53.745 52.037 -0.015 0.000 0.628 173 A CB -1.462 17.523 19.000 -0.024 0.000 0.816 173 A HN 0.550 nan 8.150 nan 0.000 0.444 174 T N 0.168 114.727 114.554 0.008 0.000 2.788 174 T HA -0.101 4.249 4.350 0.000 0.000 0.268 174 T C 2.207 176.911 174.700 0.007 0.000 1.044 174 T CA 1.640 63.747 62.100 0.012 0.000 1.139 174 T CB -0.272 68.603 68.868 0.013 0.000 0.867 174 T HN 0.450 nan 8.240 nan 0.000 0.454 175 S N 1.788 117.490 115.700 0.003 0.000 2.368 175 S HA -0.178 4.292 4.470 0.000 0.000 0.225 175 S C 2.311 176.911 174.600 -0.000 0.000 1.030 175 S CA 1.443 59.645 58.200 0.002 0.000 0.999 175 S CB -0.299 62.901 63.200 0.001 0.000 0.844 175 S HN 0.795 nan 8.310 nan 0.000 0.459 176 Q N 0.453 120.251 119.800 -0.003 0.000 2.250 176 Q HA 0.154 4.494 4.340 0.000 0.000 0.200 176 Q C 1.520 177.517 176.000 -0.005 0.000 0.941 176 Q CA 0.794 56.593 55.803 -0.006 0.000 0.872 176 Q CB -0.155 28.577 28.738 -0.011 0.000 0.965 176 Q HN 0.300 nan 8.270 nan 0.000 0.480 177 K N -0.466 119.933 120.400 -0.003 0.000 2.335 177 K HA 0.229 4.549 4.320 0.000 0.000 0.195 177 K C 0.002 176.610 176.600 0.013 0.000 1.058 177 K CA 0.267 56.555 56.287 0.002 0.000 0.988 177 K CB 1.063 33.562 32.500 -0.003 0.000 0.880 177 K HN 0.078 nan 8.250 nan 0.000 0.513 178 c N 2.360 120.969 118.600 0.015 0.000 3.401 178 c HA 0.240 4.810 4.570 0.000 0.000 0.204 178 c C -1.670 172.430 174.090 0.017 0.000 1.522 178 c CA -1.336 55.006 56.329 0.022 0.000 1.409 178 c CB 0.504 43.031 42.510 0.029 0.000 1.967 178 c HN 0.274 nan 8.230 nan 0.000 0.496 179 P HA -0.120 nan 4.420 nan 0.000 0.218 179 P C 1.549 178.855 177.300 0.010 0.000 1.148 179 P CA 1.839 64.944 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 -0.577 108.230 108.800 0.013 0.000 2.598 180 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 180 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 180 G C 1.256 176.165 174.900 0.015 0.000 1.131 180 G CA 0.403 45.511 45.100 0.013 0.000 0.785 180 G HN 0.354 nan 8.290 nan 0.000 0.539 181 N N -0.109 118.603 118.700 0.019 0.000 2.322 181 N HA 0.308 5.048 4.740 0.000 0.000 0.181 181 N C 1.031 176.552 175.510 0.018 0.000 1.088 181 N CA 0.082 53.145 53.050 0.022 0.000 0.885 181 N CB 0.442 38.946 38.487 0.028 0.000 1.013 181 N HN 0.244 nan 8.380 nan 0.000 0.472 182 A N 0.899 123.728 122.820 0.015 0.000 2.567 182 A HA -0.036 4.284 4.320 0.000 0.000 0.240 182 A C 1.284 178.877 177.584 0.015 0.000 1.053 182 A CA -0.084 51.961 52.037 0.013 0.000 0.755 182 A CB 0.042 19.048 19.000 0.010 0.000 0.978 182 A HN 0.291 nan 8.150 nan 0.000 0.507 183 L N 2.379 123.613 121.223 0.019 0.000 2.042 183 L HA -0.185 4.155 4.340 0.000 0.000 0.210 183 L C 2.254 179.137 176.870 0.021 0.000 1.076 183 L CA 2.712 57.567 54.840 0.025 0.000 0.749 183 L CB -0.609 41.472 42.059 0.036 0.000 0.893 183 L HN 0.863 nan 8.230 nan 0.000 0.432 184 E N -0.605 119.604 120.200 0.016 0.000 2.118 184 E HA -0.230 4.120 4.350 0.000 0.000 0.195 184 E C 1.755 178.360 176.600 0.008 0.000 0.992 184 E CA 1.226 57.633 56.400 0.011 0.000 0.804 184 E CB -0.299 29.407 29.700 0.009 0.000 0.741 184 E HN 0.234 nan 8.360 nan 0.000 0.458 185 K N -0.439 119.966 120.400 0.008 0.000 2.551 185 K HA 0.185 4.505 4.320 0.000 0.000 0.192 185 K C 0.862 177.465 176.600 0.005 0.000 1.027 185 K CA 0.660 56.950 56.287 0.005 0.000 1.059 185 K CB 0.100 32.603 32.500 0.005 0.000 0.831 185 K HN 0.304 nan 8.250 nan 0.000 0.508 186 G N -0.673 108.132 108.800 0.007 0.000 2.157 186 G HA2 -0.226 3.734 3.960 0.000 0.000 0.248 186 G HA3 -0.226 3.734 3.960 0.000 0.000 0.248 186 G C 0.489 175.393 174.900 0.008 0.000 0.979 186 G CA -0.146 44.958 45.100 0.006 0.000 0.650 186 G HN 0.560 nan 8.290 nan 0.000 0.529 187 G N -0.812 107.995 108.800 0.011 0.000 2.557 187 G HA2 0.541 4.501 3.960 0.000 0.000 0.292 187 G HA3 0.541 4.501 3.960 0.000 0.000 0.292 187 G C 0.862 175.773 174.900 0.019 0.000 1.237 187 G CA 0.110 45.218 45.100 0.013 0.000 0.978 187 G HN 0.284 nan 8.290 nan 0.000 0.498 188 K N -0.364 120.048 120.400 0.020 0.000 2.365 188 K HA 0.230 4.550 4.320 0.000 0.000 0.199 188 K C 1.196 177.816 176.600 0.033 0.000 1.045 188 K CA 0.833 57.136 56.287 0.028 0.000 0.962 188 K CB -0.075 32.442 32.500 0.029 0.000 0.759 188 K HN 0.924 nan 8.250 nan 0.000 0.469 189 G N 0.751 109.567 108.800 0.026 0.000 2.462 189 G HA2 -0.181 3.779 3.960 0.000 0.000 0.685 189 G HA3 -0.181 3.779 3.960 0.000 0.000 0.685 189 G C -0.337 174.567 174.900 0.006 0.000 1.295 189 G CA -0.494 44.617 45.100 0.018 0.000 0.941 189 G HN 0.184 nan 8.290 nan 0.000 0.554 190 S N -0.922 114.771 115.700 -0.011 0.000 2.617 190 S HA 0.479 4.950 4.470 0.000 0.000 0.255 190 S C 1.824 176.396 174.600 -0.047 0.000 1.318 190 S CA 0.266 58.453 58.200 -0.022 0.000 0.978 190 S CB 0.691 63.868 63.200 -0.038 0.000 0.961 190 S HN 0.926 nan 8.310 nan 0.000 0.582 191 I N 0.903 121.437 120.570 -0.059 0.000 2.127 191 I HA -0.197 3.973 4.170 0.000 0.000 0.241 191 I C 2.799 178.826 176.117 -0.151 0.000 1.075 191 I CA 1.765 63.004 61.300 -0.102 0.000 1.334 191 I CB -0.959 36.957 38.000 -0.140 0.000 1.040 191 I HN 0.749 nan 8.210 nan 0.000 0.405 192 T N -0.050 114.371 114.554 -0.221 0.000 2.720 192 T HA -0.211 4.139 4.350 0.000 0.000 0.268 192 T C 1.743 176.280 174.700 -0.271 0.000 1.037 192 T CA 1.523 63.411 62.100 -0.353 0.000 1.144 192 T CB -0.303 68.222 68.868 -0.572 0.000 0.864 192 T HN 0.415 nan 8.240 nan 0.000 0.444 193 E N 0.865 120.955 120.200 -0.183 0.000 2.106 193 E HA -0.105 4.245 4.350 0.000 0.000 0.192 193 E C 2.522 179.079 176.600 -0.070 0.000 0.984 193 E CA 0.808 57.136 56.400 -0.120 0.000 0.806 193 E CB -0.071 29.593 29.700 -0.060 0.000 0.750 193 E HN 0.565 nan 8.360 nan 0.000 0.458 194 Q N 0.374 120.144 119.800 -0.049 0.000 2.230 194 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 194 Q C 2.356 178.351 176.000 -0.009 0.000 0.963 194 Q CA 0.544 56.344 55.803 -0.005 0.000 0.866 194 Q CB -0.010 28.740 28.738 0.019 0.000 0.931 194 Q HN 0.319 nan 8.270 nan 0.000 0.452 195 L N 0.360 121.553 121.223 -0.050 0.000 2.017 195 L HA -0.201 4.139 4.340 0.000 0.000 0.208 195 L C 1.983 178.849 176.870 -0.007 0.000 1.073 195 L CA 0.900 55.722 54.840 -0.029 0.000 0.745 195 L CB -0.125 41.900 42.059 -0.056 0.000 0.894 195 L HN 0.189 nan 8.230 nan 0.000 0.432 196 L N 0.457 121.637 121.223 -0.072 0.000 2.083 196 L HA -0.219 4.121 4.340 0.000 0.000 0.209 196 L C 2.376 179.283 176.870 0.061 0.000 1.083 196 L CA 1.552 56.335 54.840 -0.095 0.000 0.752 196 L CB -1.361 40.575 42.059 -0.206 0.000 0.899 196 L HN 0.393 nan 8.230 nan 0.000 0.433 197 N N -0.598 118.120 118.700 0.030 0.000 2.171 197 N HA -0.091 4.649 4.740 0.000 0.000 0.184 197 N C 1.830 177.394 175.510 0.090 0.000 1.021 197 N CA 1.343 54.430 53.050 0.063 0.000 0.854 197 N CB -0.071 38.451 38.487 0.058 0.000 0.994 197 N HN 0.334 nan 8.380 nan 0.000 0.426 198 A N 1.065 123.937 122.820 0.087 0.000 1.948 198 A HA -0.160 4.160 4.320 0.000 0.000 0.220 198 A C 1.084 178.732 177.584 0.107 0.000 1.177 198 A CA 1.141 53.234 52.037 0.092 0.000 0.636 198 A CB -0.539 18.512 19.000 0.085 0.000 0.815 198 A HN 0.476 nan 8.150 nan 0.000 0.449 199 R N -1.861 118.738 120.500 0.164 0.000 3.205 199 R HA -0.166 4.174 4.340 0.000 0.000 0.249 199 R C 0.093 176.451 176.300 0.096 0.000 0.937 199 R CA 0.119 56.314 56.100 0.158 0.000 0.641 199 R CB -1.937 28.387 30.300 0.040 0.000 1.114 199 R HN 0.905 nan 8.270 nan 0.000 0.451 200 A N 0.792 123.695 122.820 0.137 0.000 2.386 200 A HA 0.133 4.453 4.320 0.000 0.000 0.248 200 A C 1.108 178.740 177.584 0.080 0.000 1.082 200 A CA -0.006 52.097 52.037 0.109 0.000 0.789 200 A CB 0.329 19.404 19.000 0.126 0.000 1.025 200 A HN 0.547 nan 8.150 nan 0.000 0.490 201 D N -0.083 120.346 120.400 0.048 0.000 2.117 201 D HA -0.062 4.578 4.640 0.000 0.000 0.197 201 D C 0.071 176.378 176.300 0.012 0.000 0.987 201 D CA 1.642 55.647 54.000 0.008 0.000 0.829 201 D CB 0.012 40.811 40.800 -0.003 0.000 0.961 201 D HN 0.223 nan 8.370 nan 0.000 0.460 202 V N 0.769 120.699 119.914 0.026 0.000 2.525 202 V HA 0.284 4.404 4.120 0.000 0.000 0.299 202 V C -0.395 175.726 176.094 0.045 0.000 1.034 202 V CA -0.486 61.826 62.300 0.020 0.000 0.863 202 V CB 2.177 33.982 31.823 -0.030 0.000 0.999 202 V HN -0.117 nan 8.190 nan 0.000 0.423 203 T N 6.689 121.275 114.554 0.053 0.000 2.949 203 T HA 0.707 5.057 4.350 0.000 0.000 0.300 203 T C -0.751 173.960 174.700 0.018 0.000 0.988 203 T CA -0.322 61.806 62.100 0.046 0.000 0.993 203 T CB 0.894 69.796 68.868 0.057 0.000 0.984 203 T HN 0.386 nan 8.240 nan 0.000 0.442 204 L N 2.464 123.716 121.223 0.049 0.000 2.408 204 L HA 0.933 5.273 4.340 0.000 0.000 0.268 204 L C 0.547 177.496 176.870 0.131 0.000 0.986 204 L CA -0.667 54.239 54.840 0.111 0.000 0.820 204 L CB 2.185 44.383 42.059 0.232 0.000 1.303 204 L HN 0.893 nan 8.230 nan 0.000 0.411 205 G N 1.046 109.931 108.800 0.141 0.000 2.399 205 G HA2 0.481 4.441 3.960 0.000 0.000 0.256 205 G HA3 0.481 4.441 3.960 0.000 0.000 0.256 205 G C -0.972 173.990 174.900 0.102 0.000 1.236 205 G CA 0.067 45.258 45.100 0.152 0.000 0.914 205 G HN 0.830 nan 8.290 nan 0.000 0.482 206 G N -2.123 106.720 108.800 0.073 0.000 2.990 206 G HA2 0.645 4.605 3.960 0.000 0.000 0.208 206 G HA3 0.645 4.605 3.960 0.000 0.000 0.208 206 G C 0.964 175.887 174.900 0.039 0.000 1.334 206 G CA 0.475 45.604 45.100 0.048 0.000 1.024 206 G HN 2.366 nan 8.290 nan 0.000 0.574 207 G N -1.733 107.107 108.800 0.066 0.000 2.204 207 G HA2 0.167 4.127 3.960 0.000 0.000 0.244 207 G HA3 0.167 4.127 3.960 0.000 0.000 0.244 207 G C 0.991 176.019 174.900 0.213 0.000 1.062 207 G CA 0.958 46.130 45.100 0.120 0.000 0.798 207 G HN 1.575 nan 8.290 nan 0.000 0.496 208 A N 0.315 123.199 122.820 0.107 0.000 1.968 208 A HA 0.146 4.466 4.320 0.000 0.000 0.217 208 A C 2.224 179.930 177.584 0.203 0.000 1.169 208 A CA 2.065 54.156 52.037 0.090 0.000 0.638 208 A CB -0.273 18.689 19.000 -0.064 0.000 0.812 208 A HN 1.083 nan 8.150 nan 0.000 0.446 209 K N -0.643 119.842 120.400 0.141 0.000 2.209 209 K HA -0.124 4.196 4.320 0.000 0.000 0.204 209 K C 1.356 178.027 176.600 0.117 0.000 1.048 209 K CA 1.908 58.263 56.287 0.113 0.000 0.940 209 K CB -0.689 31.861 32.500 0.082 0.000 0.729 209 K HN 0.236 nan 8.250 nan 0.000 0.451 210 T N 0.659 115.290 114.554 0.129 0.000 2.995 210 T HA 0.013 4.363 4.350 0.000 0.000 0.269 210 T C 0.989 175.642 174.700 -0.079 0.000 1.091 210 T CA 0.706 62.817 62.100 0.018 0.000 1.128 210 T CB -0.202 68.647 68.868 -0.032 0.000 0.891 210 T HN 0.196 nan 8.240 nan 0.000 0.492 211 F N 1.325 121.251 119.950 -0.040 0.000 2.699 211 F HA 0.233 4.760 4.527 0.000 0.000 0.298 211 F C 2.232 178.005 175.800 -0.045 0.000 1.154 211 F CA 0.026 57.987 58.000 -0.065 0.000 1.457 211 F CB -0.234 38.707 39.000 -0.098 0.000 1.106 211 F HN 0.127 nan 8.300 nan 0.000 0.585 212 A N -0.756 122.132 122.820 0.114 0.000 2.251 212 A HA 0.064 4.384 4.320 0.000 0.000 0.209 212 A C 0.812 178.417 177.584 0.034 0.000 1.187 212 A CA -0.013 52.064 52.037 0.067 0.000 0.823 212 A CB -0.500 18.534 19.000 0.056 0.000 0.846 212 A HN 0.235 nan 8.150 nan 0.000 0.486 213 E N 0.862 121.069 120.200 0.011 0.000 2.319 213 E HA 0.344 4.694 4.350 0.000 0.000 0.268 213 E C -0.168 176.433 176.600 0.001 0.000 1.050 213 E CA -0.116 56.283 56.400 -0.002 0.000 0.878 213 E CB 0.930 30.616 29.700 -0.023 0.000 1.066 213 E HN 0.384 nan 8.360 nan 0.000 0.406 214 T N -1.420 113.141 114.554 0.011 0.000 2.867 214 T HA 0.573 4.923 4.350 0.000 0.000 0.282 214 T C 0.052 174.768 174.700 0.026 0.000 1.000 214 T CA -1.055 61.060 62.100 0.025 0.000 1.042 214 T CB 1.510 70.398 68.868 0.033 0.000 0.973 214 T HN 0.466 nan 8.240 nan 0.000 0.465 215 A N 2.715 125.563 122.820 0.047 0.000 2.477 215 A HA 0.445 4.765 4.320 0.000 0.000 0.246 215 A C 1.555 179.169 177.584 0.050 0.000 1.078 215 A CA -0.059 52.011 52.037 0.056 0.000 0.770 215 A CB -0.187 18.880 19.000 0.111 0.000 1.011 215 A HN 1.131 nan 8.150 nan 0.000 0.494 216 T N -0.784 113.792 114.554 0.037 0.000 3.100 216 T HA 0.506 4.856 4.350 0.000 0.000 0.253 216 T C 0.566 175.282 174.700 0.027 0.000 1.118 216 T CA 0.759 62.875 62.100 0.027 0.000 1.058 216 T CB -0.257 68.622 68.868 0.018 0.000 0.953 216 T HN 1.698 nan 8.240 nan 0.000 0.515 217 A N -0.607 122.236 122.820 0.038 0.000 2.515 217 A HA 0.814 5.134 4.320 0.000 0.000 0.299 217 A C 0.356 177.966 177.584 0.042 0.000 1.179 217 A CA -0.248 51.806 52.037 0.029 0.000 0.656 217 A CB 0.604 19.616 19.000 0.021 0.000 1.306 217 A HN 1.438 nan 8.150 nan 0.000 0.459 218 G N -0.609 108.199 108.800 0.012 0.000 2.725 218 G HA2 -0.065 3.896 3.960 0.000 0.000 0.220 218 G HA3 -0.065 3.896 3.960 0.000 0.000 0.220 218 G C 0.554 175.396 174.900 -0.097 0.000 1.357 218 G CA 0.989 46.083 45.100 -0.009 0.000 0.866 218 G HN 1.468 nan 8.290 nan 0.000 0.548 219 E N -0.965 119.077 120.200 -0.264 0.000 2.153 219 E HA -0.057 4.293 4.350 0.000 0.000 0.194 219 E C 1.333 177.569 176.600 -0.607 0.000 0.988 219 E CA 1.687 57.727 56.400 -0.599 0.000 0.811 219 E CB -0.068 28.950 29.700 -1.137 0.000 0.746 219 E HN 0.529 nan 8.360 nan 0.000 0.466 220 W N 2.580 123.888 121.300 0.013 0.000 3.194 220 W HA 0.126 4.786 4.660 0.000 0.000 0.408 220 W C -0.135 176.389 176.519 0.008 0.000 1.072 220 W CA -0.482 56.871 57.345 0.014 0.000 1.953 220 W CB -0.417 29.055 29.460 0.020 0.000 1.091 220 W HN 0.183 nan 8.180 nan 0.000 0.699 221 Q N -0.300 119.574 119.800 0.123 0.000 2.349 221 Q HA 0.316 4.656 4.340 0.000 0.000 0.287 221 Q C 1.273 177.318 176.000 0.075 0.000 1.044 221 Q CA 1.383 57.237 55.803 0.085 0.000 0.918 221 Q CB 0.654 29.412 28.738 0.033 0.000 1.242 221 Q HN 0.234 nan 8.270 nan 0.000 0.405 222 G N 1.911 110.750 108.800 0.065 0.000 2.320 222 G HA2 -0.313 3.647 3.960 0.000 0.000 0.242 222 G HA3 -0.313 3.647 3.960 0.000 0.000 0.242 222 G C -0.071 174.870 174.900 0.068 0.000 1.033 222 G CA 0.362 45.495 45.100 0.053 0.000 0.620 222 G HN 0.589 nan 8.290 nan 0.000 0.517 223 K N 2.331 122.793 120.400 0.104 0.000 2.172 223 K HA 0.488 4.808 4.320 0.000 0.000 0.276 223 K C 1.140 177.793 176.600 0.089 0.000 1.013 223 K CA 0.241 56.595 56.287 0.110 0.000 0.913 223 K CB 1.037 33.642 32.500 0.176 0.000 1.055 223 K HN 0.443 nan 8.250 nan 0.000 0.461 224 T N -0.115 114.477 114.554 0.063 0.000 2.791 224 T HA -0.028 4.322 4.350 0.000 0.000 0.323 224 T C 1.318 176.042 174.700 0.039 0.000 1.082 224 T CA -0.530 61.598 62.100 0.047 0.000 1.084 224 T CB 0.354 69.251 68.868 0.047 0.000 0.992 224 T HN 0.284 nan 8.240 nan 0.000 0.547 225 L N 0.476 121.711 121.223 0.021 0.000 2.201 225 L HA 0.132 4.472 4.340 0.000 0.000 0.212 225 L C 2.874 179.800 176.870 0.094 0.000 1.105 225 L CA 1.482 56.317 54.840 -0.009 0.000 0.775 225 L CB -1.340 40.629 42.059 -0.149 0.000 0.913 225 L HN 0.810 nan 8.230 nan 0.000 0.440 226 R N -0.169 120.414 120.500 0.139 0.000 2.075 226 R HA -0.144 4.196 4.340 0.000 0.000 0.232 226 R C 2.082 178.387 176.300 0.008 0.000 1.126 226 R CA 1.355 57.502 56.100 0.079 0.000 0.963 226 R CB -0.013 30.305 30.300 0.031 0.000 0.858 226 R HN 0.402 nan 8.270 nan 0.000 0.435 227 E N 0.242 120.455 120.200 0.022 0.000 2.077 227 E HA -0.252 4.098 4.350 0.000 0.000 0.193 227 E C 1.894 178.495 176.600 0.001 0.000 0.989 227 E CA 1.526 57.942 56.400 0.026 0.000 0.800 227 E CB -0.067 29.667 29.700 0.057 0.000 0.746 227 E HN 0.472 nan 8.360 nan 0.000 0.452 228 E N 0.778 120.944 120.200 -0.057 0.000 2.110 228 E HA -0.229 4.121 4.350 0.000 0.000 0.193 228 E C 2.028 178.449 176.600 -0.298 0.000 0.988 228 E CA 1.023 57.249 56.400 -0.289 0.000 0.804 228 E CB -0.070 29.375 29.700 -0.425 0.000 0.745 228 E HN 0.218 nan 8.360 nan 0.000 0.458 229 A N 1.320 124.036 122.820 -0.174 0.000 1.865 229 A HA -0.259 4.061 4.320 0.000 0.000 0.217 229 A C 1.989 179.605 177.584 0.052 0.000 1.191 229 A CA 1.861 53.819 52.037 -0.132 0.000 0.623 229 A CB -0.638 18.226 19.000 -0.227 0.000 0.826 229 A HN 0.388 nan 8.150 nan 0.000 0.444 230 E N -0.370 119.837 120.200 0.011 0.000 2.058 230 E HA -0.145 4.205 4.350 0.000 0.000 0.194 230 E C 2.317 178.953 176.600 0.059 0.000 0.997 230 E CA 1.009 57.435 56.400 0.043 0.000 0.801 230 E CB -0.335 29.378 29.700 0.022 0.000 0.746 230 E HN 0.614 nan 8.360 nan 0.000 0.450 231 A N 1.511 124.366 122.820 0.057 0.000 1.978 231 A HA -0.159 4.161 4.320 0.000 0.000 0.220 231 A C 1.945 179.609 177.584 0.133 0.000 1.170 231 A CA 1.052 53.164 52.037 0.126 0.000 0.636 231 A CB -0.294 18.849 19.000 0.237 0.000 0.810 231 A HN 0.060 nan 8.150 nan 0.000 0.448 232 R N -1.323 119.209 120.500 0.054 0.000 2.313 232 R HA 0.131 4.471 4.340 0.000 0.000 0.199 232 R C 1.136 177.454 176.300 0.030 0.000 0.958 232 R CA 0.688 56.822 56.100 0.058 0.000 1.047 232 R CB -0.160 30.129 30.300 -0.018 0.000 0.955 232 R HN 0.765 nan 8.270 nan 0.000 0.481 233 G N 0.537 109.360 108.800 0.039 0.000 2.141 233 G HA2 -0.281 3.679 3.960 0.000 0.000 0.231 233 G HA3 -0.281 3.679 3.960 0.000 0.000 0.231 233 G C -0.295 174.559 174.900 -0.077 0.000 0.984 233 G CA -0.377 44.705 45.100 -0.029 0.000 0.660 233 G HN 0.289 nan 8.290 nan 0.000 0.525 234 Y N 1.118 121.387 120.300 -0.051 0.000 2.319 234 Y HA 0.470 5.020 4.550 0.000 0.000 0.328 234 Y C 1.233 177.095 175.900 -0.064 0.000 1.133 234 Y CA 0.048 58.112 58.100 -0.061 0.000 1.265 234 Y CB 0.781 39.192 38.460 -0.081 0.000 1.218 234 Y HN 0.265 nan 8.280 nan 0.000 0.508 235 Q N 3.373 123.224 119.800 0.084 0.000 2.296 235 Q HA 0.387 4.727 4.340 0.000 0.000 0.257 235 Q C -1.433 174.572 176.000 0.008 0.000 0.942 235 Q CA -0.710 55.109 55.803 0.026 0.000 0.939 235 Q CB 1.010 29.750 28.738 0.003 0.000 1.198 235 Q HN 0.411 nan 8.270 nan 0.000 0.429 236 L N 3.219 124.420 121.223 -0.037 0.000 2.296 236 L HA 0.477 4.817 4.340 0.000 0.000 0.286 236 L C -0.509 176.294 176.870 -0.112 0.000 1.023 236 L CA -0.589 54.183 54.840 -0.113 0.000 0.812 236 L CB 1.737 43.705 42.059 -0.151 0.000 1.223 236 L HN 0.440 nan 8.230 nan 0.000 0.421 237 V N -0.087 119.731 119.914 -0.159 0.000 2.735 237 V HA 0.797 4.917 4.120 0.000 0.000 0.310 237 V C 0.249 176.209 176.094 -0.223 0.000 1.061 237 V CA -0.103 62.137 62.300 -0.100 0.000 0.913 237 V CB 1.822 33.654 31.823 0.015 0.000 1.005 237 V HN 0.767 nan 8.190 nan 0.000 0.428 238 S N 0.532 116.184 115.700 -0.080 0.000 2.701 238 S HA 0.369 4.839 4.470 0.000 0.000 0.242 238 S C 0.015 174.766 174.600 0.252 0.000 1.025 238 S CA 0.209 58.360 58.200 -0.082 0.000 1.016 238 S CB -0.416 62.731 63.200 -0.089 0.000 0.977 238 S HN 1.195 nan 8.310 nan 0.000 0.546 239 D N -0.522 120.111 120.400 0.387 0.000 2.692 239 D HA 0.531 5.171 4.640 0.000 0.000 0.303 239 D C 0.980 177.371 176.300 0.151 0.000 1.278 239 D CA -0.192 53.982 54.000 0.290 0.000 0.852 239 D CB 0.989 41.861 40.800 0.121 0.000 1.375 239 D HN -0.022 nan 8.370 nan 0.000 0.453 240 A N 0.481 123.280 122.820 -0.035 0.000 1.877 240 A HA 0.121 4.441 4.320 0.000 0.000 0.216 240 A C 2.217 179.786 177.584 -0.025 0.000 1.186 240 A CA 3.299 55.277 52.037 -0.099 0.000 0.620 240 A CB -1.358 17.575 19.000 -0.112 0.000 0.822 240 A HN 0.847 nan 8.150 nan 0.000 0.443 241 A N 0.453 123.273 122.820 -0.001 0.000 1.859 241 A HA -0.206 4.114 4.320 0.000 0.000 0.217 241 A C 2.571 180.167 177.584 0.019 0.000 1.198 241 A CA 3.098 55.138 52.037 0.006 0.000 0.629 241 A CB -1.264 17.741 19.000 0.009 0.000 0.830 241 A HN 1.110 nan 8.150 nan 0.000 0.446 242 S N -0.419 115.307 115.700 0.042 0.000 2.402 242 S HA -0.128 4.342 4.470 0.000 0.000 0.229 242 S C 1.850 176.483 174.600 0.055 0.000 1.021 242 S CA 1.368 59.594 58.200 0.044 0.000 0.974 242 S CB -0.700 62.527 63.200 0.045 0.000 0.800 242 S HN 0.540 nan 8.310 nan 0.000 0.484 243 L N 2.970 124.250 121.223 0.094 0.000 1.970 243 L HA -0.098 4.242 4.340 0.000 0.000 0.212 243 L C 2.269 179.159 176.870 0.033 0.000 1.071 243 L CA 2.185 57.086 54.840 0.102 0.000 0.751 243 L CB -1.401 40.726 42.059 0.114 0.000 0.889 243 L HN 0.356 nan 8.230 nan 0.000 0.432 244 N N -0.848 117.857 118.700 0.008 0.000 2.132 244 N HA -0.256 4.484 4.740 0.000 0.000 0.191 244 N C 1.970 177.477 175.510 -0.005 0.000 1.015 244 N CA 1.643 54.687 53.050 -0.010 0.000 0.864 244 N CB -0.106 38.371 38.487 -0.017 0.000 1.006 244 N HN 0.552 nan 8.380 nan 0.000 0.430 245 S N -0.136 115.565 115.700 0.003 0.000 2.447 245 S HA -0.009 4.461 4.470 0.000 0.000 0.233 245 S C 0.715 175.314 174.600 -0.001 0.000 1.006 245 S CA 0.039 58.240 58.200 0.001 0.000 0.957 245 S CB -0.044 63.159 63.200 0.005 0.000 0.773 245 S HN 0.107 nan 8.310 nan 0.000 0.507 246 V N 2.441 122.355 119.914 0.000 0.000 2.673 246 V HA 0.082 4.202 4.120 0.000 0.000 0.303 246 V C 1.242 177.328 176.094 -0.014 0.000 1.046 246 V CA 0.829 63.125 62.300 -0.006 0.000 1.126 246 V CB 1.239 33.061 31.823 -0.003 0.000 0.934 246 V HN 0.441 nan 8.190 nan 0.000 0.487 247 T N 2.931 117.476 114.554 -0.016 0.000 2.969 247 T HA 0.185 4.535 4.350 0.000 0.000 0.250 247 T C 0.274 174.960 174.700 -0.025 0.000 1.021 247 T CA 0.142 62.231 62.100 -0.019 0.000 1.003 247 T CB 0.102 68.962 68.868 -0.013 0.000 1.040 247 T HN 0.909 nan 8.240 nan 0.000 0.492 248 E N 0.149 120.333 120.200 -0.026 0.000 2.407 248 E HA 0.705 5.055 4.350 0.000 0.000 0.279 248 E C -1.966 174.612 176.600 -0.036 0.000 1.012 248 E CA -1.454 54.926 56.400 -0.032 0.000 0.800 248 E CB 1.874 31.558 29.700 -0.026 0.000 1.276 248 E HN 0.052 nan 8.360 nan 0.000 0.452 249 A N 2.148 124.942 122.820 -0.044 0.000 2.465 249 A HA 0.700 5.020 4.320 0.000 0.000 0.292 249 A C -1.418 176.136 177.584 -0.050 0.000 1.041 249 A CA -0.513 51.496 52.037 -0.048 0.000 0.718 249 A CB 0.881 19.854 19.000 -0.045 0.000 1.266 249 A HN 0.835 nan 8.150 nan 0.000 0.403 250 N N 0.635 119.301 118.700 -0.057 0.000 3.449 250 N HA 0.276 5.016 4.740 0.000 0.000 0.312 250 N C 0.223 175.688 175.510 -0.074 0.000 1.582 250 N CA -0.669 52.351 53.050 -0.049 0.000 0.850 250 N CB 0.250 38.716 38.487 -0.035 0.000 1.822 250 N HN 0.169 nan 8.380 nan 0.000 0.577 251 Q N -0.472 119.293 119.800 -0.058 0.000 2.291 251 Q HA -0.035 4.305 4.340 0.000 0.000 0.205 251 Q C 0.842 176.783 176.000 -0.099 0.000 0.970 251 Q CA 1.432 57.189 55.803 -0.076 0.000 0.876 251 Q CB -0.164 28.551 28.738 -0.039 0.000 0.935 251 Q HN 0.620 nan 8.270 nan 0.000 0.455 252 Q N -0.219 119.533 119.800 -0.079 0.000 2.297 252 Q HA 0.092 4.432 4.340 0.000 0.000 0.203 252 Q C 0.487 176.428 176.000 -0.099 0.000 0.931 252 Q CA 0.552 56.311 55.803 -0.073 0.000 0.885 252 Q CB 0.558 29.271 28.738 -0.043 0.000 0.991 252 Q HN 0.102 nan 8.270 nan 0.000 0.498 253 K N 1.332 121.669 120.400 -0.105 0.000 2.842 253 K HA 0.371 4.691 4.320 0.000 0.000 0.176 253 K C -2.736 173.786 176.600 -0.130 0.000 1.080 253 K CA -1.587 54.636 56.287 -0.108 0.000 0.954 253 K CB 1.917 34.380 32.500 -0.061 0.000 1.203 253 K HN -0.023 nan 8.250 nan 0.000 0.611 254 P HA 0.052 nan 4.420 nan 0.000 0.271 254 P C -0.685 176.583 177.300 -0.052 0.000 1.216 254 P CA -0.600 62.367 63.100 -0.222 0.000 0.776 254 P CB 0.594 31.923 31.700 -0.618 0.000 0.881 255 L N 4.585 125.826 121.223 0.030 0.000 2.325 255 L HA 0.637 4.977 4.340 0.000 0.000 0.279 255 L C -1.173 175.760 176.870 0.105 0.000 1.054 255 L CA -0.511 54.364 54.840 0.058 0.000 0.804 255 L CB 0.926 42.995 42.059 0.017 0.000 1.200 255 L HN 0.165 nan 8.230 nan 0.000 0.436 256 L N 4.792 126.036 121.223 0.035 0.000 2.457 256 L HA 0.770 5.110 4.340 0.000 0.000 0.266 256 L C -0.438 176.278 176.870 -0.256 0.000 0.979 256 L CA 0.025 54.808 54.840 -0.095 0.000 0.857 256 L CB 1.441 43.398 42.059 -0.170 0.000 1.213 256 L HN 0.678 nan 8.230 nan 0.000 0.418 257 G N 5.505 114.110 108.800 -0.325 0.000 2.368 257 G HA2 0.608 4.568 3.960 0.000 0.000 0.320 257 G HA3 0.608 4.568 3.960 0.000 0.000 0.320 257 G C -1.179 173.146 174.900 -0.958 0.000 1.158 257 G CA -0.455 44.200 45.100 -0.743 0.000 0.912 257 G HN 0.527 nan 8.290 nan 0.000 0.456 258 L N 2.883 123.482 121.223 -1.039 0.000 2.366 258 L HA 0.329 4.669 4.340 0.000 0.000 0.266 258 L C -0.230 176.258 176.870 -0.637 0.000 1.010 258 L CA -0.649 53.778 54.840 -0.688 0.000 0.879 258 L CB 1.143 42.868 42.059 -0.556 0.000 1.228 258 L HN 0.535 nan 8.230 nan 0.000 0.439 259 F N 1.528 121.436 119.950 -0.071 0.000 2.765 259 F HA 0.495 5.022 4.527 0.000 0.000 0.302 259 F C 1.094 176.875 175.800 -0.032 0.000 1.111 259 F CA -0.296 57.675 58.000 -0.048 0.000 1.359 259 F CB 0.310 39.285 39.000 -0.041 0.000 1.097 259 F HN 0.454 nan 8.300 nan 0.000 0.577 260 A N -0.759 122.104 122.820 0.072 0.000 2.597 260 A HA 0.417 4.737 4.320 0.000 0.000 0.292 260 A C 0.011 177.614 177.584 0.031 0.000 1.057 260 A CA -0.660 51.412 52.037 0.058 0.000 0.674 260 A CB 0.365 19.409 19.000 0.074 0.000 1.278 260 A HN -0.081 nan 8.150 nan 0.000 0.416 261 D N 0.353 120.774 120.400 0.036 0.000 2.097 261 D HA 0.084 4.724 4.640 0.000 0.000 0.197 261 D C 1.438 177.777 176.300 0.066 0.000 0.984 261 D CA 2.480 56.507 54.000 0.045 0.000 0.826 261 D CB 0.082 40.906 40.800 0.041 0.000 0.973 261 D HN 0.715 nan 8.370 nan 0.000 0.460 262 G N -0.634 108.203 108.800 0.062 0.000 3.414 262 G HA2 0.218 4.178 3.960 0.000 0.000 0.196 262 G HA3 0.218 4.178 3.960 0.000 0.000 0.196 262 G C -0.326 174.612 174.900 0.063 0.000 1.486 262 G CA -0.493 44.651 45.100 0.074 0.000 0.811 262 G HN 0.116 nan 8.290 nan 0.000 0.704 263 N N 0.306 119.035 118.700 0.047 0.000 2.530 263 N HA 0.408 5.148 4.740 0.000 0.000 0.277 263 N C 0.042 175.572 175.510 0.033 0.000 1.168 263 N CA -0.156 52.912 53.050 0.031 0.000 0.979 263 N CB 1.246 39.736 38.487 0.004 0.000 1.141 263 N HN 0.244 nan 8.380 nan 0.000 0.459 264 M N 2.007 121.629 119.600 0.036 0.000 2.245 264 M HA 0.149 4.629 4.480 0.000 0.000 0.344 264 M C -1.991 174.318 176.300 0.015 0.000 1.170 264 M CA -1.251 54.071 55.300 0.037 0.000 1.135 264 M CB 0.053 32.677 32.600 0.040 0.000 1.574 264 M HN 0.296 nan 8.290 nan 0.000 0.452 265 P HA 0.043 nan 4.420 nan 0.000 0.267 265 P C -0.838 176.462 177.300 0.000 0.000 1.200 265 P CA -0.475 62.632 63.100 0.012 0.000 0.772 265 P CB 0.109 31.820 31.700 0.018 0.000 0.855 266 V N 1.195 121.110 119.914 0.002 0.000 2.881 266 V HA 0.253 4.373 4.120 0.000 0.000 0.303 266 V C 1.417 177.520 176.094 0.016 0.000 1.070 266 V CA -0.277 62.015 62.300 -0.013 0.000 1.074 266 V CB 0.811 32.626 31.823 -0.014 0.000 1.012 266 V HN 0.434 nan 8.190 nan 0.000 0.482 267 R N 1.141 121.633 120.500 -0.014 0.000 2.115 267 R HA 0.084 4.424 4.340 0.000 0.000 0.226 267 R C -0.218 176.290 176.300 0.346 0.000 1.100 267 R CA 0.939 57.084 56.100 0.076 0.000 0.980 267 R CB 0.050 30.323 30.300 -0.044 0.000 0.875 267 R HN 0.718 nan 8.270 nan 0.000 0.445 268 W N 0.417 121.706 121.300 -0.018 0.000 2.706 268 W HA 0.448 5.108 4.660 0.000 0.000 0.346 268 W C -0.538 175.968 176.519 -0.023 0.000 1.071 268 W CA -1.506 55.828 57.345 -0.018 0.000 1.206 268 W CB 0.508 29.951 29.460 -0.029 0.000 1.413 268 W HN -0.191 nan 8.180 nan 0.000 0.542 269 L N 1.839 123.185 121.223 0.204 0.000 2.346 269 L HA 0.936 5.276 4.340 0.000 0.000 0.276 269 L C 0.074 176.984 176.870 0.065 0.000 1.006 269 L CA -0.138 54.762 54.840 0.100 0.000 0.817 269 L CB 1.662 43.754 42.059 0.054 0.000 1.272 269 L HN 0.498 nan 8.230 nan 0.000 0.421 270 G N 3.590 112.421 108.800 0.051 0.000 2.632 270 G HA2 0.555 4.515 3.960 0.000 0.000 0.292 270 G HA3 0.555 4.515 3.960 0.000 0.000 0.292 270 G C -3.222 171.693 174.900 0.025 0.000 1.465 270 G CA -0.770 44.349 45.100 0.032 0.000 0.824 270 G HN 0.445 nan 8.290 nan 0.000 0.509 271 P HA 0.270 nan 4.420 nan 0.000 0.274 271 P C -0.600 176.707 177.300 0.011 0.000 1.256 271 P CA -0.417 62.693 63.100 0.017 0.000 0.795 271 P CB 1.313 33.025 31.700 0.021 0.000 1.038 272 K N 0.578 120.978 120.400 0.000 0.000 2.270 272 K HA 0.430 4.750 4.320 0.000 0.000 0.276 272 K C 0.011 176.611 176.600 0.000 0.000 1.023 272 K CA -0.574 55.699 56.287 -0.023 0.000 0.955 272 K CB 0.449 32.931 32.500 -0.029 0.000 0.975 272 K HN 0.531 nan 8.250 nan 0.000 0.471 273 A N 2.606 125.422 122.820 -0.008 0.000 2.466 273 A HA 0.227 4.547 4.320 0.000 0.000 0.238 273 A C 0.004 177.626 177.584 0.062 0.000 1.074 273 A CA 0.198 52.272 52.037 0.061 0.000 0.774 273 A CB 0.066 19.148 19.000 0.137 0.000 1.015 273 A HN 0.872 nan 8.150 nan 0.000 0.498 274 T N -1.473 113.137 114.554 0.094 0.000 2.887 274 T HA 0.479 4.829 4.350 0.000 0.000 0.292 274 T C -0.594 174.196 174.700 0.151 0.000 1.087 274 T CA -0.560 61.605 62.100 0.108 0.000 1.009 274 T CB 0.741 69.661 68.868 0.087 0.000 1.203 274 T HN 0.672 nan 8.240 nan 0.000 0.518 275 Y N 2.215 122.519 120.300 0.007 0.000 2.677 275 Y HA 0.130 4.680 4.550 0.000 0.000 0.335 275 Y C 1.254 177.160 175.900 0.011 0.000 1.162 275 Y CA 0.494 58.561 58.100 -0.056 0.000 1.483 275 Y CB -1.302 37.072 38.460 -0.143 0.000 1.209 275 Y HN 1.023 nan 8.280 nan 0.000 0.528 276 H N 1.830 120.704 119.070 -0.327 0.000 2.936 276 H HA -0.208 4.348 4.556 0.000 0.000 0.276 276 H C 1.469 176.727 175.328 -0.116 0.000 1.216 276 H CA 0.046 55.914 56.048 -0.300 0.000 1.132 276 H CB -1.108 28.385 29.762 -0.449 0.000 1.303 276 H HN 0.913 nan 8.280 nan 0.000 0.370 277 G N 1.181 110.025 108.800 0.073 0.000 2.422 277 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 277 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 277 G C 1.625 176.553 174.900 0.047 0.000 1.140 277 G CA 0.818 45.956 45.100 0.063 0.000 0.775 277 G HN 0.685 nan 8.290 nan 0.000 0.545 278 N N 0.698 119.424 118.700 0.044 0.000 2.512 278 N HA -0.006 4.734 4.740 0.000 0.000 0.183 278 N C 1.839 177.349 175.510 0.001 0.000 1.073 278 N CA 0.724 53.791 53.050 0.028 0.000 0.911 278 N CB -0.098 38.406 38.487 0.029 0.000 0.964 278 N HN 0.444 nan 8.380 nan 0.000 0.447 279 I N 0.359 120.917 120.570 -0.019 0.000 2.899 279 I HA -0.013 4.157 4.170 0.000 0.000 0.257 279 I C 0.975 177.074 176.117 -0.029 0.000 1.115 279 I CA 0.494 61.763 61.300 -0.052 0.000 1.451 279 I CB -0.006 37.912 38.000 -0.137 0.000 1.251 279 I HN -0.152 nan 8.210 nan 0.000 0.456 280 D N 1.248 121.642 120.400 -0.010 0.000 2.348 280 D HA 0.080 4.720 4.640 0.000 0.000 0.211 280 D C 0.370 176.680 176.300 0.016 0.000 0.998 280 D CA 0.788 54.792 54.000 0.006 0.000 0.873 280 D CB 0.273 41.088 40.800 0.025 0.000 0.925 280 D HN 0.255 nan 8.370 nan 0.000 0.524 281 K N 1.083 121.495 120.400 0.021 0.000 2.318 281 K HA 0.374 4.694 4.320 0.000 0.000 0.249 281 K C -2.468 174.145 176.600 0.022 0.000 0.942 281 K CA -1.742 54.560 56.287 0.024 0.000 0.808 281 K CB 2.568 35.088 32.500 0.034 0.000 1.189 281 K HN -0.130 nan 8.250 nan 0.000 0.428 282 P HA 0.044 nan 4.420 nan 0.000 0.272 282 P C -0.841 176.476 177.300 0.029 0.000 1.240 282 P CA -0.405 62.707 63.100 0.020 0.000 0.791 282 P CB 0.584 32.294 31.700 0.016 0.000 0.978 283 A N 1.330 124.168 122.820 0.030 0.000 2.498 283 A HA 0.347 4.667 4.320 0.000 0.000 0.239 283 A C 0.474 178.087 177.584 0.049 0.000 1.068 283 A CA -0.315 51.748 52.037 0.044 0.000 0.766 283 A CB -0.294 18.731 19.000 0.042 0.000 1.003 283 A HN 0.490 nan 8.150 nan 0.000 0.497 284 V N 1.346 121.300 119.914 0.067 0.000 2.713 284 V HA 0.866 4.986 4.120 0.000 0.000 0.307 284 V C -0.093 176.062 176.094 0.101 0.000 1.052 284 V CA -0.175 62.164 62.300 0.064 0.000 0.967 284 V CB 1.830 33.684 31.823 0.052 0.000 1.019 284 V HN 0.832 nan 8.190 nan 0.000 0.459 285 T N 4.257 118.855 114.554 0.073 0.000 2.840 285 T HA 0.419 4.769 4.350 0.000 0.000 0.287 285 T C -0.204 174.510 174.700 0.023 0.000 0.991 285 T CA -0.243 61.916 62.100 0.100 0.000 0.964 285 T CB 0.668 69.557 68.868 0.034 0.000 0.954 285 T HN 1.059 nan 8.240 nan 0.000 0.438 286 c N 3.583 122.186 118.600 0.005 0.000 2.689 286 c HA 0.630 5.200 4.570 0.000 0.000 0.409 286 c C 1.439 175.345 174.090 -0.306 0.000 1.293 286 c CA -0.587 55.640 56.329 -0.170 0.000 2.136 286 c CB -0.596 41.741 42.510 -0.289 0.000 2.719 286 c HN 1.024 nan 8.230 nan 0.000 0.644 287 T N -0.624 113.770 114.554 -0.267 0.000 2.887 287 T HA 0.621 4.971 4.350 0.000 0.000 0.292 287 T C -3.239 171.331 174.700 -0.217 0.000 1.087 287 T CA -1.794 60.156 62.100 -0.251 0.000 1.009 287 T CB 1.531 70.331 68.868 -0.113 0.000 1.203 287 T HN 0.329 nan 8.240 nan 0.000 0.518 288 P HA 0.297 nan 4.420 nan 0.000 0.275 288 P C -0.699 176.635 177.300 0.056 0.000 1.228 288 P CA -0.452 62.655 63.100 0.013 0.000 0.786 288 P CB 0.282 31.993 31.700 0.018 0.000 0.927 289 N N 3.904 122.674 118.700 0.117 0.000 2.405 289 N HA 0.052 4.792 4.740 0.000 0.000 0.260 289 N C -1.322 174.219 175.510 0.052 0.000 1.152 289 N CA -1.928 51.172 53.050 0.082 0.000 0.948 289 N CB 0.040 38.584 38.487 0.094 0.000 1.111 289 N HN 0.246 nan 8.380 nan 0.000 0.485 290 P HA -0.118 nan 4.420 nan 0.000 0.223 290 P C 0.235 177.549 177.300 0.022 0.000 1.151 290 P CA 1.024 64.138 63.100 0.023 0.000 0.787 290 P CB 0.443 32.152 31.700 0.015 0.000 0.788 291 Q N -0.460 119.355 119.800 0.025 0.000 2.451 291 Q HA 0.007 4.347 4.340 0.000 0.000 0.206 291 Q C 1.212 177.226 176.000 0.023 0.000 0.947 291 Q CA 0.309 56.125 55.803 0.022 0.000 0.937 291 Q CB -0.086 28.665 28.738 0.022 0.000 1.025 291 Q HN 0.350 nan 8.270 nan 0.000 0.511 292 R N 2.109 122.625 120.500 0.027 0.000 2.216 292 R HA 0.142 4.482 4.340 0.000 0.000 0.332 292 R C -0.337 175.973 176.300 0.017 0.000 1.056 292 R CA -0.126 55.988 56.100 0.023 0.000 0.901 292 R CB 0.460 30.778 30.300 0.030 0.000 1.039 292 R HN 0.075 nan 8.270 nan 0.000 0.456 293 N N 2.323 121.030 118.700 0.013 0.000 2.508 293 N HA -0.043 4.697 4.740 0.000 0.000 0.264 293 N C -0.008 175.500 175.510 -0.002 0.000 1.216 293 N CA -0.095 52.960 53.050 0.008 0.000 0.943 293 N CB 0.978 39.471 38.487 0.011 0.000 1.113 293 N HN 0.590 nan 8.380 nan 0.000 0.447 294 D N 0.190 120.588 120.400 -0.003 0.000 2.269 294 D HA -0.100 4.540 4.640 0.000 0.000 0.208 294 D C 1.619 177.904 176.300 -0.025 0.000 0.963 294 D CA 0.984 54.976 54.000 -0.013 0.000 0.864 294 D CB 0.080 40.876 40.800 -0.007 0.000 0.936 294 D HN 0.531 nan 8.370 nan 0.000 0.505 295 S N -0.189 115.501 115.700 -0.016 0.000 2.481 295 S HA -0.021 4.450 4.470 0.000 0.000 0.231 295 S C 1.109 175.684 174.600 -0.041 0.000 0.996 295 S CA -0.099 58.091 58.200 -0.017 0.000 0.942 295 S CB -0.142 63.063 63.200 0.008 0.000 0.768 295 S HN -0.078 nan 8.310 nan 0.000 0.520 296 V N 4.379 124.264 119.914 -0.048 0.000 2.455 296 V HA 0.303 4.423 4.120 0.000 0.000 0.273 296 V C -2.275 173.707 176.094 -0.186 0.000 1.045 296 V CA -1.852 60.393 62.300 -0.093 0.000 0.976 296 V CB 0.332 32.132 31.823 -0.039 0.000 0.993 296 V HN 0.226 nan 8.190 nan 0.000 0.475 297 P HA 0.202 nan 4.420 nan 0.000 0.271 297 P C 0.145 177.291 177.300 -0.258 0.000 1.218 297 P CA -0.063 62.807 63.100 -0.383 0.000 0.780 297 P CB 0.381 31.654 31.700 -0.712 0.000 0.901 298 T N -0.265 114.181 114.554 -0.181 0.000 2.874 298 T HA 0.184 4.534 4.350 0.000 0.000 0.281 298 T C 1.034 175.652 174.700 -0.137 0.000 0.994 298 T CA -0.656 61.366 62.100 -0.130 0.000 1.015 298 T CB 0.390 69.203 68.868 -0.093 0.000 1.028 298 T HN 0.147 nan 8.240 nan 0.000 0.523 299 L N 1.438 122.593 121.223 -0.112 0.000 2.083 299 L HA 0.103 4.443 4.340 0.000 0.000 0.209 299 L C 2.714 179.524 176.870 -0.099 0.000 1.083 299 L CA 2.292 57.071 54.840 -0.101 0.000 0.752 299 L CB -1.408 40.594 42.059 -0.095 0.000 0.899 299 L HN 0.936 nan 8.230 nan 0.000 0.433 300 A N -1.296 121.466 122.820 -0.097 0.000 1.933 300 A HA -0.239 4.081 4.320 0.000 0.000 0.218 300 A C 2.186 179.718 177.584 -0.087 0.000 1.175 300 A CA 1.719 53.705 52.037 -0.086 0.000 0.628 300 A CB -0.491 18.464 19.000 -0.074 0.000 0.814 300 A HN 0.646 nan 8.150 nan 0.000 0.444 301 Q N -0.919 118.821 119.800 -0.100 0.000 2.050 301 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 301 Q C 2.237 178.168 176.000 -0.114 0.000 0.980 301 Q CA 1.725 57.464 55.803 -0.107 0.000 0.840 301 Q CB -0.284 28.376 28.738 -0.130 0.000 0.898 301 Q HN 0.715 nan 8.270 nan 0.000 0.424 302 M N -0.214 119.309 119.600 -0.129 0.000 2.117 302 M HA -0.145 4.335 4.480 0.000 0.000 0.262 302 M C 2.184 178.434 176.300 -0.084 0.000 1.065 302 M CA 1.368 56.608 55.300 -0.100 0.000 1.114 302 M CB -0.393 32.159 32.600 -0.080 0.000 1.361 302 M HN 0.177 nan 8.290 nan 0.000 0.408 303 T N -0.098 114.402 114.554 -0.090 0.000 2.708 303 T HA -0.179 4.171 4.350 0.000 0.000 0.266 303 T C 1.356 175.985 174.700 -0.118 0.000 1.037 303 T CA 1.864 63.905 62.100 -0.099 0.000 1.146 303 T CB -0.404 68.411 68.868 -0.089 0.000 0.865 303 T HN 0.392 nan 8.240 nan 0.000 0.435 304 D N 0.590 120.930 120.400 -0.100 0.000 2.097 304 D HA -0.098 4.542 4.640 0.000 0.000 0.195 304 D C 2.174 178.404 176.300 -0.116 0.000 0.989 304 D CA 1.093 55.035 54.000 -0.097 0.000 0.827 304 D CB -0.092 40.667 40.800 -0.067 0.000 0.966 304 D HN 0.089 nan 8.370 nan 0.000 0.456 305 K N 0.292 120.631 120.400 -0.102 0.000 2.057 305 K HA 0.022 4.342 4.320 0.000 0.000 0.207 305 K C 1.814 178.335 176.600 -0.133 0.000 1.049 305 K CA 1.490 57.719 56.287 -0.097 0.000 0.931 305 K CB -0.693 31.766 32.500 -0.068 0.000 0.714 305 K HN 0.129 nan 8.250 nan 0.000 0.440 306 A N 0.542 123.275 122.820 -0.145 0.000 1.933 306 A HA -0.086 4.234 4.320 0.000 0.000 0.218 306 A C 2.247 179.624 177.584 -0.346 0.000 1.175 306 A CA 1.585 53.507 52.037 -0.193 0.000 0.628 306 A CB -0.619 18.289 19.000 -0.153 0.000 0.814 306 A HN 0.343 nan 8.150 nan 0.000 0.444 307 I N -0.620 119.723 120.570 -0.379 0.000 2.226 307 I HA -0.252 3.918 4.170 0.000 0.000 0.245 307 I C 2.598 178.393 176.117 -0.537 0.000 1.100 307 I CA 1.741 62.672 61.300 -0.615 0.000 1.374 307 I CB -0.317 37.358 38.000 -0.543 0.000 1.057 307 I HN 0.561 nan 8.210 nan 0.000 0.413 308 E N 1.522 121.543 120.200 -0.298 0.000 2.031 308 E HA -0.226 4.124 4.350 0.000 0.000 0.193 308 E C 2.397 178.886 176.600 -0.186 0.000 0.994 308 E CA 1.364 57.655 56.400 -0.181 0.000 0.800 308 E CB -0.044 29.592 29.700 -0.106 0.000 0.752 308 E HN 0.440 nan 8.360 nan 0.000 0.447 309 L N 0.320 121.428 121.223 -0.191 0.000 2.017 309 L HA -0.203 4.137 4.340 0.000 0.000 0.208 309 L C 2.637 179.381 176.870 -0.210 0.000 1.073 309 L CA 0.542 55.287 54.840 -0.159 0.000 0.745 309 L CB -0.382 41.599 42.059 -0.130 0.000 0.894 309 L HN 0.244 nan 8.230 nan 0.000 0.432 310 L N -0.057 120.946 121.223 -0.368 0.000 2.217 310 L HA -0.114 4.226 4.340 0.000 0.000 0.211 310 L C 2.770 179.363 176.870 -0.462 0.000 1.107 310 L CA 1.744 56.295 54.840 -0.482 0.000 0.783 310 L CB -0.884 40.658 42.059 -0.862 0.000 0.919 310 L HN 0.328 nan 8.230 nan 0.000 0.442 311 S N -1.885 113.536 115.700 -0.465 0.000 2.555 311 S HA -0.103 4.367 4.470 0.000 0.000 0.230 311 S C 1.731 176.359 174.600 0.046 0.000 0.978 311 S CA 0.347 58.492 58.200 -0.092 0.000 0.934 311 S CB -0.361 62.853 63.200 0.024 0.000 0.766 311 S HN 0.413 nan 8.310 nan 0.000 0.533 312 K N 1.526 121.914 120.400 -0.020 0.000 2.288 312 K HA 0.068 4.388 4.320 0.000 0.000 0.201 312 K C 0.696 177.321 176.600 0.041 0.000 1.048 312 K CA 0.195 56.490 56.287 0.014 0.000 0.956 312 K CB -0.243 32.249 32.500 -0.014 0.000 0.746 312 K HN 0.383 nan 8.250 nan 0.000 0.461 313 N N 2.110 120.843 118.700 0.054 0.000 2.452 313 N HA -0.069 4.671 4.740 0.000 0.000 0.266 313 N C 0.534 176.110 175.510 0.111 0.000 1.175 313 N CA 0.371 53.468 53.050 0.080 0.000 0.945 313 N CB 1.057 39.603 38.487 0.098 0.000 1.063 313 N HN 0.038 nan 8.380 nan 0.000 0.472 314 E N 3.486 123.735 120.200 0.081 0.000 2.204 314 E HA -0.118 4.232 4.350 0.000 0.000 0.194 314 E C 0.946 177.594 176.600 0.080 0.000 0.989 314 E CA 1.099 57.546 56.400 0.078 0.000 0.824 314 E CB 0.212 29.944 29.700 0.054 0.000 0.756 314 E HN 0.621 nan 8.360 nan 0.000 0.477 315 K N -0.358 120.089 120.400 0.079 0.000 2.296 315 K HA 0.066 4.386 4.320 0.000 0.000 0.200 315 K C 0.849 177.498 176.600 0.082 0.000 1.048 315 K CA 0.663 56.991 56.287 0.068 0.000 0.966 315 K CB 0.406 32.941 32.500 0.058 0.000 0.754 315 K HN 0.174 nan 8.250 nan 0.000 0.466 316 G N 0.213 109.093 108.800 0.133 0.000 2.353 316 G HA2 0.058 4.018 3.960 0.000 0.000 0.615 316 G HA3 0.058 4.018 3.960 0.000 0.000 0.615 316 G C -1.375 173.677 174.900 0.253 0.000 1.280 316 G CA -0.652 44.540 45.100 0.154 0.000 1.000 316 G HN 0.174 nan 8.290 nan 0.000 0.516 317 F N -2.117 117.877 119.950 0.072 0.000 2.645 317 F HA 0.865 5.392 4.527 0.000 0.000 0.310 317 F C -1.314 174.548 175.800 0.103 0.000 1.102 317 F CA -1.906 56.135 58.000 0.068 0.000 0.952 317 F CB 1.763 40.766 39.000 0.005 0.000 1.326 317 F HN 0.938 nan 8.300 nan 0.000 0.456 318 F N 4.003 124.061 119.950 0.181 0.000 2.493 318 F HA 0.809 5.336 4.527 0.000 0.000 0.329 318 F C -2.096 173.833 175.800 0.215 0.000 1.126 318 F CA -1.240 56.809 58.000 0.081 0.000 0.937 318 F CB 1.758 40.786 39.000 0.046 0.000 1.146 318 F HN 0.736 nan 8.300 nan 0.000 0.442 319 L N 5.940 126.705 121.223 -0.764 0.000 2.410 319 L HA 0.532 4.872 4.340 0.000 0.000 0.270 319 L C -1.567 174.875 176.870 -0.713 0.000 0.983 319 L CA -0.254 54.280 54.840 -0.509 0.000 0.822 319 L CB 2.065 44.086 42.059 -0.063 0.000 1.285 319 L HN 0.766 nan 8.230 nan 0.000 0.409 320 Q N 3.598 123.139 119.800 -0.431 0.000 2.331 320 Q HA 0.742 5.082 4.340 0.000 0.000 0.267 320 Q C -1.978 173.976 176.000 -0.078 0.000 1.006 320 Q CA -0.741 54.942 55.803 -0.199 0.000 0.818 320 Q CB 2.099 30.869 28.738 0.054 0.000 1.276 320 Q HN 0.645 nan 8.270 nan 0.000 0.450 321 V N 3.525 123.394 119.914 -0.075 0.000 2.604 321 V HA 0.473 4.593 4.120 0.000 0.000 0.305 321 V C -0.783 175.292 176.094 -0.031 0.000 1.043 321 V CA -0.679 61.591 62.300 -0.050 0.000 0.888 321 V CB 1.788 33.565 31.823 -0.077 0.000 0.995 321 V HN 0.834 nan 8.190 nan 0.000 0.429 322 E N 2.729 122.929 120.200 0.001 0.000 2.246 322 E HA 0.577 4.927 4.350 0.000 0.000 0.266 322 E C -0.257 176.342 176.600 -0.002 0.000 0.880 322 E CA -0.641 55.770 56.400 0.018 0.000 0.762 322 E CB 1.967 31.727 29.700 0.099 0.000 1.180 322 E HN 0.847 nan 8.360 nan 0.000 0.416 323 G N 3.017 111.795 108.800 -0.037 0.000 2.696 323 G HA2 0.416 4.376 3.960 0.000 0.000 0.329 323 G HA3 0.416 4.376 3.960 0.000 0.000 0.329 323 G C 0.580 175.460 174.900 -0.033 0.000 0.973 323 G CA 0.213 45.277 45.100 -0.061 0.000 1.257 323 G HN 0.573 nan 8.290 nan 0.000 0.456 324 A N 2.190 125.005 122.820 -0.008 0.000 1.929 324 A HA 0.049 4.369 4.320 0.000 0.000 0.216 324 A C 2.420 179.991 177.584 -0.022 0.000 1.176 324 A CA 1.631 53.669 52.037 0.002 0.000 0.628 324 A CB -0.112 18.872 19.000 -0.027 0.000 0.816 324 A HN 0.499 nan 8.150 nan 0.000 0.444 325 S N -0.120 115.555 115.700 -0.042 0.000 2.603 325 S HA 0.057 4.527 4.470 0.000 0.000 0.229 325 S C 1.494 176.068 174.600 -0.043 0.000 0.972 325 S CA 0.448 58.626 58.200 -0.037 0.000 0.935 325 S CB -0.535 62.637 63.200 -0.046 0.000 0.769 325 S HN 0.541 nan 8.310 nan 0.000 0.536 326 I N 1.534 122.070 120.570 -0.057 0.000 2.226 326 I HA -0.206 3.964 4.170 0.000 0.000 0.245 326 I C 2.530 178.616 176.117 -0.052 0.000 1.100 326 I CA 1.380 62.636 61.300 -0.074 0.000 1.374 326 I CB -0.336 37.613 38.000 -0.086 0.000 1.057 326 I HN 0.351 nan 8.210 nan 0.000 0.413 327 D N 1.532 121.945 120.400 0.022 0.000 2.097 327 D HA -0.201 4.439 4.640 0.000 0.000 0.197 327 D C 2.042 178.459 176.300 0.194 0.000 0.984 327 D CA 1.394 55.478 54.000 0.140 0.000 0.826 327 D CB 0.127 41.110 40.800 0.306 0.000 0.973 327 D HN 0.315 nan 8.370 nan 0.000 0.460 328 K N -0.199 120.306 120.400 0.175 0.000 2.063 328 K HA -0.132 4.188 4.320 0.000 0.000 0.208 328 K C 2.315 178.970 176.600 0.092 0.000 1.048 328 K CA 0.932 57.324 56.287 0.175 0.000 0.928 328 K CB 0.007 32.545 32.500 0.064 0.000 0.713 328 K HN 0.181 nan 8.250 nan 0.000 0.442 329 Q N 0.335 120.137 119.800 0.003 0.000 2.311 329 Q HA -0.065 4.275 4.340 0.000 0.000 0.203 329 Q C 1.459 177.393 176.000 -0.110 0.000 0.954 329 Q CA 1.009 56.785 55.803 -0.045 0.000 0.885 329 Q CB -0.232 28.477 28.738 -0.049 0.000 0.963 329 Q HN 0.406 nan 8.270 nan 0.000 0.471 330 N N -0.369 118.226 118.700 -0.176 0.000 2.171 330 N HA -0.129 4.611 4.740 0.000 0.000 0.184 330 N C 1.704 177.022 175.510 -0.321 0.000 1.021 330 N CA 0.516 53.377 53.050 -0.316 0.000 0.854 330 N CB 0.173 38.137 38.487 -0.872 0.000 0.994 330 N HN 0.238 nan 8.380 nan 0.000 0.426 331 H N -0.361 118.633 119.070 -0.127 0.000 2.387 331 H HA 0.014 4.570 4.556 0.000 0.000 0.299 331 H C 1.556 176.851 175.328 -0.055 0.000 1.090 331 H CA 1.359 57.446 56.048 0.065 0.000 1.332 331 H CB -0.078 29.774 29.762 0.150 0.000 1.386 331 H HN 0.308 nan 8.280 nan 0.000 0.516 332 A N 0.410 123.233 122.820 0.006 0.000 2.238 332 A HA 0.370 4.690 4.320 0.000 0.000 0.208 332 A C 1.489 178.931 177.584 -0.236 0.000 1.177 332 A CA 0.767 52.759 52.037 -0.075 0.000 0.804 332 A CB -0.257 18.716 19.000 -0.046 0.000 0.823 332 A HN 0.414 nan 8.150 nan 0.000 0.482 333 A N -0.663 121.848 122.820 -0.514 0.000 2.739 333 A HA -0.228 4.092 4.320 0.000 0.000 0.296 333 A C 0.114 177.344 177.584 -0.589 0.000 1.488 333 A CA 1.109 52.495 52.037 -1.085 0.000 0.746 333 A CB -2.532 16.055 19.000 -0.688 0.000 1.047 333 A HN 0.776 nan 8.150 nan 0.000 0.477 334 N N -0.500 117.990 118.700 -0.350 0.000 2.696 334 N HA 0.540 5.280 4.740 0.000 0.000 0.246 334 N C -1.604 173.901 175.510 -0.009 0.000 1.057 334 N CA -1.929 51.051 53.050 -0.116 0.000 0.867 334 N CB 1.162 39.607 38.487 -0.071 0.000 1.141 334 N HN 0.067 nan 8.380 nan 0.000 0.517 335 P HA -0.202 nan 4.420 nan 0.000 0.215 335 P C 0.876 178.189 177.300 0.022 0.000 1.163 335 P CA 1.076 64.241 63.100 0.109 0.000 0.894 335 P CB 0.243 32.014 31.700 0.118 0.000 0.791 336 c N -1.131 117.483 118.600 0.024 0.000 2.413 336 c HA -0.061 4.509 4.570 0.000 0.000 0.276 336 c C 2.966 177.142 174.090 0.142 0.000 1.248 336 c CA 1.602 57.989 56.329 0.096 0.000 1.742 336 c CB -2.060 40.513 42.510 0.106 0.000 2.017 336 c HN 0.328 nan 8.230 nan 0.000 0.481 337 G N -0.931 107.908 108.800 0.065 0.000 2.422 337 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 337 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 337 G C 1.598 176.455 174.900 -0.071 0.000 1.146 337 G CA 0.868 45.977 45.100 0.015 0.000 0.769 337 G HN 0.681 nan 8.290 nan 0.000 0.547 338 Q N -0.173 119.593 119.800 -0.056 0.000 2.079 338 Q HA -0.004 4.336 4.340 0.000 0.000 0.200 338 Q C 2.532 178.450 176.000 -0.137 0.000 0.974 338 Q CA 0.921 56.677 55.803 -0.079 0.000 0.840 338 Q CB -0.166 28.563 28.738 -0.015 0.000 0.898 338 Q HN 0.555 nan 8.270 nan 0.000 0.430 339 I N 0.183 120.668 120.570 -0.142 0.000 2.353 339 I HA -0.131 4.039 4.170 0.000 0.000 0.248 339 I C 2.333 178.117 176.117 -0.555 0.000 1.119 339 I CA 0.921 62.098 61.300 -0.205 0.000 1.417 339 I CB -0.528 37.409 38.000 -0.104 0.000 1.078 339 I HN 0.323 nan 8.210 nan 0.000 0.421 340 G N 0.630 108.910 108.800 -0.866 0.000 2.418 340 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 340 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 340 G C 1.508 175.937 174.900 -0.785 0.000 1.158 340 G CA 0.528 44.693 45.100 -1.558 0.000 0.771 340 G HN 0.269 nan 8.290 nan 0.000 0.545 341 E N 0.468 120.393 120.200 -0.458 0.000 2.268 341 E HA -0.053 4.297 4.350 0.000 0.000 0.195 341 E C 2.642 179.068 176.600 -0.290 0.000 0.995 341 E CA 1.085 57.304 56.400 -0.301 0.000 0.836 341 E CB -0.506 29.078 29.700 -0.193 0.000 0.763 341 E HN 0.384 nan 8.360 nan 0.000 0.491 342 T N 0.480 114.846 114.554 -0.312 0.000 2.937 342 T HA -0.012 4.338 4.350 0.000 0.000 0.260 342 T C 2.137 176.584 174.700 -0.422 0.000 1.051 342 T CA 0.535 62.446 62.100 -0.315 0.000 1.141 342 T CB -0.019 68.709 68.868 -0.232 0.000 0.879 342 T HN -0.036 nan 8.240 nan 0.000 0.459 343 V N 2.061 121.744 119.914 -0.385 0.000 2.358 343 V HA -0.161 3.959 4.120 0.000 0.000 0.246 343 V C 2.441 178.372 176.094 -0.272 0.000 1.047 343 V CA 1.898 64.024 62.300 -0.290 0.000 1.035 343 V CB -0.550 31.134 31.823 -0.231 0.000 0.658 343 V HN 0.462 nan 8.190 nan 0.000 0.452 344 D N 0.029 120.251 120.400 -0.297 0.000 2.104 344 D HA -0.209 4.431 4.640 0.000 0.000 0.194 344 D C 1.961 178.138 176.300 -0.204 0.000 0.994 344 D CA 1.564 55.432 54.000 -0.220 0.000 0.830 344 D CB -0.188 40.477 40.800 -0.225 0.000 0.959 344 D HN 0.296 nan 8.370 nan 0.000 0.452 345 L N 0.443 121.523 121.223 -0.239 0.000 2.141 345 L HA -0.071 4.269 4.340 0.000 0.000 0.209 345 L C 1.687 178.407 176.870 -0.251 0.000 1.094 345 L CA 2.031 56.738 54.840 -0.223 0.000 0.763 345 L CB -0.871 41.053 42.059 -0.227 0.000 0.908 345 L HN 0.065 nan 8.230 nan 0.000 0.437 346 D N -0.715 119.479 120.400 -0.344 0.000 2.123 346 D HA -0.239 4.402 4.640 0.000 0.000 0.196 346 D C 1.924 178.103 176.300 -0.203 0.000 0.992 346 D CA 1.620 55.406 54.000 -0.357 0.000 0.833 346 D CB 0.003 40.485 40.800 -0.530 0.000 0.954 346 D HN 0.564 nan 8.370 nan 0.000 0.455 347 E N -0.067 120.038 120.200 -0.159 0.000 2.051 347 E HA -0.179 4.171 4.350 0.000 0.000 0.192 347 E C 2.208 178.750 176.600 -0.097 0.000 0.991 347 E CA 1.037 57.377 56.400 -0.101 0.000 0.799 347 E CB -0.237 29.415 29.700 -0.080 0.000 0.748 347 E HN 0.403 nan 8.360 nan 0.000 0.449 348 A N 0.919 123.672 122.820 -0.112 0.000 1.972 348 A HA -0.135 4.186 4.320 0.000 0.000 0.219 348 A C 2.447 179.976 177.584 -0.091 0.000 1.169 348 A CA 1.068 53.047 52.037 -0.098 0.000 0.635 348 A CB -0.449 18.487 19.000 -0.106 0.000 0.810 348 A HN 0.117 nan 8.150 nan 0.000 0.446 349 V N -0.344 119.503 119.914 -0.112 0.000 2.453 349 V HA -0.262 3.858 4.120 0.000 0.000 0.247 349 V C 2.557 178.605 176.094 -0.077 0.000 1.048 349 V CA 2.013 64.252 62.300 -0.102 0.000 1.049 349 V CB -0.793 30.948 31.823 -0.137 0.000 0.672 349 V HN 0.627 nan 8.190 nan 0.000 0.457 350 Q N -0.460 119.291 119.800 -0.081 0.000 2.084 350 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 350 Q C 2.573 178.556 176.000 -0.028 0.000 0.978 350 Q CA 1.208 56.976 55.803 -0.059 0.000 0.844 350 Q CB -0.179 28.526 28.738 -0.056 0.000 0.898 350 Q HN 0.484 nan 8.270 nan 0.000 0.426 351 R N 0.360 120.845 120.500 -0.025 0.000 2.083 351 R HA -0.111 4.229 4.340 0.000 0.000 0.237 351 R C 2.143 178.473 176.300 0.050 0.000 1.137 351 R CA 1.446 57.548 56.100 0.003 0.000 0.951 351 R CB -1.011 29.275 30.300 -0.023 0.000 0.851 351 R HN 0.278 nan 8.270 nan 0.000 0.434 352 A N 1.112 123.950 122.820 0.031 0.000 1.902 352 A HA -0.126 4.194 4.320 0.000 0.000 0.217 352 A C 2.230 179.901 177.584 0.145 0.000 1.181 352 A CA 1.019 53.110 52.037 0.090 0.000 0.623 352 A CB -0.461 18.559 19.000 0.034 0.000 0.818 352 A HN 0.127 nan 8.150 nan 0.000 0.443 353 L N 0.081 121.329 121.223 0.041 0.000 2.017 353 L HA -0.141 4.199 4.340 0.000 0.000 0.208 353 L C 2.325 179.183 176.870 -0.020 0.000 1.073 353 L CA 2.217 57.035 54.840 -0.037 0.000 0.745 353 L CB -0.999 40.988 42.059 -0.119 0.000 0.894 353 L HN 0.519 nan 8.230 nan 0.000 0.432 354 E N -1.644 118.567 120.200 0.018 0.000 2.118 354 E HA -0.289 4.061 4.350 0.000 0.000 0.195 354 E C 2.046 178.688 176.600 0.069 0.000 0.992 354 E CA 1.560 57.976 56.400 0.026 0.000 0.804 354 E CB -0.314 29.408 29.700 0.037 0.000 0.741 354 E HN 0.452 nan 8.360 nan 0.000 0.458 355 F N 1.331 121.292 119.950 0.018 0.000 2.084 355 F HA -0.119 4.408 4.527 0.000 0.000 0.296 355 F C 2.206 178.053 175.800 0.077 0.000 1.111 355 F CA 1.429 59.461 58.000 0.053 0.000 1.224 355 F CB -0.419 38.627 39.000 0.078 0.000 0.991 355 F HN -0.042 nan 8.300 nan 0.000 0.471 356 A N 0.537 123.416 122.820 0.099 0.000 1.908 356 A HA -0.236 4.084 4.320 0.000 0.000 0.218 356 A C 2.202 179.822 177.584 0.060 0.000 1.181 356 A CA 2.050 54.133 52.037 0.078 0.000 0.627 356 A CB -0.775 18.415 19.000 0.317 0.000 0.818 356 A HN 0.515 nan 8.150 nan 0.000 0.445 357 K N -0.776 119.649 120.400 0.041 0.000 2.211 357 K HA -0.087 4.233 4.320 0.000 0.000 0.203 357 K C 2.066 178.654 176.600 -0.020 0.000 1.050 357 K CA 1.452 57.768 56.287 0.048 0.000 0.945 357 K CB -0.037 32.434 32.500 -0.048 0.000 0.732 357 K HN 0.501 nan 8.250 nan 0.000 0.451 358 K N 0.705 121.041 120.400 -0.107 0.000 2.202 358 K HA -0.053 4.267 4.320 0.000 0.000 0.201 358 K C 2.062 178.548 176.600 -0.191 0.000 1.051 358 K CA 0.580 56.790 56.287 -0.129 0.000 0.977 358 K CB 0.364 32.787 32.500 -0.128 0.000 0.792 358 K HN -0.038 nan 8.250 nan 0.000 0.469 359 E N -0.153 119.833 120.200 -0.356 0.000 2.051 359 E HA -0.087 4.263 4.350 0.000 0.000 0.189 359 E C 1.100 177.597 176.600 -0.171 0.000 0.979 359 E CA 1.471 57.657 56.400 -0.356 0.000 0.803 359 E CB 0.305 29.566 29.700 -0.733 0.000 0.761 359 E HN 0.476 nan 8.360 nan 0.000 0.451 360 G N 0.912 109.638 108.800 -0.125 0.000 2.225 360 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 360 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 360 G C 0.793 175.656 174.900 -0.062 0.000 0.988 360 G CA 0.435 45.498 45.100 -0.061 0.000 0.625 360 G HN 0.377 nan 8.290 nan 0.000 0.527 361 N N 0.597 119.260 118.700 -0.061 0.000 2.282 361 N HA 0.144 4.884 4.740 0.000 0.000 0.240 361 N C -0.508 174.981 175.510 -0.036 0.000 1.182 361 N CA 0.237 53.262 53.050 -0.042 0.000 0.874 361 N CB 0.918 39.391 38.487 -0.023 0.000 1.126 361 N HN 0.296 nan 8.380 nan 0.000 0.516 362 T N 1.618 116.156 114.554 -0.026 0.000 2.794 362 T HA 0.292 4.642 4.350 0.000 0.000 0.280 362 T C -0.371 174.334 174.700 0.008 0.000 0.987 362 T CA -0.399 61.709 62.100 0.014 0.000 0.993 362 T CB 1.921 70.877 68.868 0.148 0.000 0.939 362 T HN 0.001 nan 8.240 nan 0.000 0.449 363 L N 5.637 126.855 121.223 -0.009 0.000 2.264 363 L HA 0.629 4.969 4.340 0.000 0.000 0.289 363 L C -0.929 175.961 176.870 0.034 0.000 1.044 363 L CA -0.300 54.539 54.840 -0.002 0.000 0.807 363 L CB 0.629 42.685 42.059 -0.005 0.000 1.192 363 L HN 0.408 nan 8.230 nan 0.000 0.425 364 V N 6.944 126.912 119.914 0.090 0.000 2.417 364 V HA 0.528 4.648 4.120 0.000 0.000 0.291 364 V C 0.035 176.156 176.094 0.044 0.000 1.024 364 V CA -0.428 61.922 62.300 0.083 0.000 0.861 364 V CB 1.550 33.465 31.823 0.153 0.000 0.985 364 V HN 0.638 nan 8.190 nan 0.000 0.436 365 I N 4.729 125.289 120.570 -0.017 0.000 2.498 365 I HA 0.587 4.757 4.170 0.000 0.000 0.290 365 I C -0.939 175.112 176.117 -0.111 0.000 1.032 365 I CA -0.856 60.408 61.300 -0.059 0.000 1.073 365 I CB 2.285 40.240 38.000 -0.076 0.000 1.251 365 I HN 0.262 nan 8.210 nan 0.000 0.426 366 V N 4.814 124.653 119.914 -0.124 0.000 2.483 366 V HA 0.680 4.800 4.120 0.000 0.000 0.297 366 V C -0.141 175.834 176.094 -0.199 0.000 1.027 366 V CA -0.193 62.014 62.300 -0.155 0.000 0.855 366 V CB 1.786 33.534 31.823 -0.125 0.000 0.995 366 V HN 0.916 nan 8.190 nan 0.000 0.424 367 T N 2.816 117.224 114.554 -0.243 0.000 2.630 367 T HA 0.874 5.224 4.350 0.000 0.000 0.300 367 T C -1.398 173.165 174.700 -0.228 0.000 1.261 367 T CA 0.391 62.326 62.100 -0.275 0.000 1.060 367 T CB 1.825 70.432 68.868 -0.435 0.000 1.670 367 T HN 1.128 nan 8.240 nan 0.000 0.473 368 A N 0.299 123.014 122.820 -0.174 0.000 2.532 368 A HA 0.674 4.994 4.320 0.000 0.000 0.290 368 A C 0.205 177.767 177.584 -0.037 0.000 1.143 368 A CA 0.145 52.098 52.037 -0.140 0.000 0.728 368 A CB 1.238 20.148 19.000 -0.149 0.000 1.317 368 A HN 0.848 nan 8.150 nan 0.000 0.414 369 D N -0.543 119.817 120.400 -0.066 0.000 2.213 369 D HA 0.134 4.774 4.640 0.000 0.000 0.205 369 D C 0.494 176.691 176.300 -0.172 0.000 0.961 369 D CA 1.949 56.030 54.000 0.134 0.000 0.853 369 D CB -0.280 40.697 40.800 0.295 0.000 0.967 369 D HN 0.825 nan 8.370 nan 0.000 0.496 370 H N -2.547 116.354 119.070 -0.281 0.000 2.917 370 H HA 0.710 5.266 4.556 0.000 0.000 0.299 370 H C -1.302 173.841 175.328 -0.309 0.000 1.418 370 H CA -0.900 54.750 56.048 -0.664 0.000 1.138 370 H CB 0.666 30.178 29.762 -0.416 0.000 1.830 370 H HN 0.072 nan 8.280 nan 0.000 0.514 371 A N 0.309 123.166 122.820 0.060 0.000 2.257 371 A HA 0.545 4.865 4.320 0.000 0.000 0.289 371 A C -0.460 177.257 177.584 0.222 0.000 1.095 371 A CA -0.142 51.991 52.037 0.160 0.000 0.836 371 A CB 0.422 19.557 19.000 0.224 0.000 1.111 371 A HN 0.777 nan 8.150 nan 0.000 0.497 372 H N -1.795 117.345 119.070 0.117 0.000 3.218 372 H HA 0.644 5.200 4.556 0.000 0.000 0.303 372 H C 1.149 176.531 175.328 0.089 0.000 1.605 372 H CA 0.192 56.302 56.048 0.103 0.000 1.298 372 H CB 1.664 31.452 29.762 0.043 0.000 1.856 372 H HN 0.598 nan 8.280 nan 0.000 0.656 373 A N 0.261 123.382 122.820 0.502 0.000 1.898 373 A HA -0.015 4.305 4.320 0.000 0.000 0.214 373 A C 0.874 178.488 177.584 0.051 0.000 1.183 373 A CA 1.007 53.213 52.037 0.282 0.000 0.622 373 A CB -0.870 18.368 19.000 0.396 0.000 0.824 373 A HN 0.598 nan 8.150 nan 0.000 0.444 374 S N 0.367 116.013 115.700 -0.091 0.000 2.593 374 S HA 0.213 4.683 4.470 0.000 0.000 0.300 374 S C -0.257 174.210 174.600 -0.221 0.000 1.267 374 S CA 0.032 57.978 58.200 -0.423 0.000 1.065 374 S CB 0.150 63.115 63.200 -0.392 0.000 0.807 374 S HN 0.526 nan 8.310 nan 0.000 0.499 375 Q N 1.833 121.473 119.800 -0.265 0.000 2.397 375 Q HA 0.512 4.852 4.340 0.000 0.000 0.275 375 Q C -0.949 174.985 176.000 -0.110 0.000 1.090 375 Q CA -0.670 55.060 55.803 -0.123 0.000 0.809 375 Q CB 2.233 30.929 28.738 -0.070 0.000 1.362 375 Q HN 0.763 nan 8.270 nan 0.000 0.431 376 I N 2.903 123.444 120.570 -0.050 0.000 2.297 376 I HA 0.274 4.444 4.170 0.000 0.000 0.291 376 I C 0.131 176.242 176.117 -0.010 0.000 1.033 376 I CA -0.646 60.641 61.300 -0.023 0.000 1.253 376 I CB 0.658 38.659 38.000 0.001 0.000 1.396 376 I HN 0.312 nan 8.210 nan 0.000 0.476 377 V N 3.123 123.033 119.914 -0.006 0.000 3.166 377 V HA 0.842 4.962 4.120 0.000 0.000 0.317 377 V C 0.405 176.505 176.094 0.010 0.000 1.136 377 V CA -1.080 61.222 62.300 0.004 0.000 1.035 377 V CB 1.521 33.348 31.823 0.006 0.000 1.110 377 V HN 0.703 nan 8.190 nan 0.000 0.450 378 A N 1.047 123.872 122.820 0.010 0.000 2.483 378 A HA 0.501 4.821 4.320 0.000 0.000 0.238 378 A C -1.231 176.358 177.584 0.008 0.000 1.070 378 A CA -0.575 51.468 52.037 0.008 0.000 0.770 378 A CB -0.451 18.553 19.000 0.006 0.000 1.008 378 A HN 0.842 nan 8.150 nan 0.000 0.497 379 P HA -0.203 nan 4.420 nan 0.000 0.216 379 P C 0.688 177.987 177.300 -0.002 0.000 1.154 379 P CA 1.816 64.921 63.100 0.007 0.000 0.865 379 P CB 0.054 31.757 31.700 0.005 0.000 0.789 380 D N -2.636 117.760 120.400 -0.007 0.000 2.340 380 D HA -0.020 4.620 4.640 0.000 0.000 0.220 380 D C -0.060 176.226 176.300 -0.023 0.000 1.039 380 D CA 0.295 54.283 54.000 -0.019 0.000 0.866 380 D CB -1.131 39.658 40.800 -0.019 0.000 0.913 380 D HN 0.043 nan 8.370 nan 0.000 0.523 381 T N 1.351 115.900 114.554 -0.009 0.000 2.905 381 T HA -0.042 4.308 4.350 0.000 0.000 0.299 381 T C 0.263 174.957 174.700 -0.010 0.000 1.024 381 T CA 0.291 62.391 62.100 -0.001 0.000 1.151 381 T CB 0.998 69.875 68.868 0.015 0.000 0.987 381 T HN 0.066 nan 8.240 nan 0.000 0.535 382 K N 2.359 122.755 120.400 -0.007 0.000 2.419 382 K HA 0.549 4.869 4.320 0.000 0.000 0.244 382 K C -0.401 176.245 176.600 0.078 0.000 1.045 382 K CA -0.453 55.824 56.287 -0.017 0.000 1.004 382 K CB 0.432 32.897 32.500 -0.059 0.000 1.376 382 K HN 0.717 nan 8.250 nan 0.000 0.460 383 A N 3.413 126.308 122.820 0.125 0.000 2.294 383 A HA 0.515 4.835 4.320 0.000 0.000 0.330 383 A C -1.783 175.940 177.584 0.231 0.000 1.133 383 A CA -1.279 50.847 52.037 0.149 0.000 0.836 383 A CB 0.493 19.565 19.000 0.120 0.000 1.190 383 A HN 0.589 nan 8.150 nan 0.000 0.492 384 P HA 0.074 nan 4.420 nan 0.000 0.235 384 P C 0.891 178.350 177.300 0.264 0.000 1.177 384 P CA 1.148 64.411 63.100 0.272 0.000 0.785 384 P CB 0.316 32.107 31.700 0.151 0.000 0.885 385 G N 0.493 109.426 108.800 0.222 0.000 2.773 385 G HA2 0.501 4.461 3.960 0.000 0.000 0.186 385 G HA3 0.501 4.461 3.960 0.000 0.000 0.186 385 G C -0.617 174.435 174.900 0.252 0.000 1.411 385 G CA -0.633 44.589 45.100 0.202 0.000 1.054 385 G HN 0.046 nan 8.290 nan 0.000 0.579 386 L N 1.246 122.604 121.223 0.225 0.000 2.275 386 L HA 0.501 4.841 4.340 0.000 0.000 0.288 386 L C 0.322 177.345 176.870 0.255 0.000 1.046 386 L CA -0.573 54.401 54.840 0.222 0.000 0.805 386 L CB 1.480 43.642 42.059 0.171 0.000 1.193 386 L HN 0.665 nan 8.230 nan 0.000 0.426 387 T N 0.348 115.019 114.554 0.194 0.000 2.901 387 T HA 0.674 5.024 4.350 0.000 0.000 0.293 387 T C -0.863 173.921 174.700 0.140 0.000 1.084 387 T CA -0.862 61.337 62.100 0.165 0.000 1.008 387 T CB 2.597 71.533 68.868 0.114 0.000 1.170 387 T HN 0.610 nan 8.240 nan 0.000 0.509 388 Q N -0.126 119.748 119.800 0.123 0.000 2.438 388 Q HA 0.603 4.943 4.340 0.000 0.000 0.272 388 Q C -2.030 174.021 176.000 0.085 0.000 0.994 388 Q CA -0.948 54.917 55.803 0.102 0.000 0.887 388 Q CB 2.016 30.825 28.738 0.119 0.000 1.432 388 Q HN 1.183 nan 8.270 nan 0.000 0.392 389 A N 3.500 126.363 122.820 0.071 0.000 2.301 389 A HA 0.783 5.103 4.320 0.000 0.000 0.312 389 A C -1.310 176.327 177.584 0.088 0.000 1.182 389 A CA -0.390 51.688 52.037 0.068 0.000 0.826 389 A CB 0.499 19.529 19.000 0.049 0.000 1.134 389 A HN 0.584 nan 8.150 nan 0.000 0.501 390 L N 2.003 123.295 121.223 0.116 0.000 2.370 390 L HA 0.408 4.748 4.340 0.000 0.000 0.266 390 L C -0.409 176.567 176.870 0.176 0.000 1.002 390 L CA -0.730 54.219 54.840 0.183 0.000 0.818 390 L CB 2.042 44.261 42.059 0.267 0.000 1.325 390 L HN 0.588 nan 8.230 nan 0.000 0.418 391 N N 1.233 120.037 118.700 0.174 0.000 2.420 391 N HA 0.276 5.016 4.740 0.000 0.000 0.249 391 N C -0.148 175.320 175.510 -0.069 0.000 1.033 391 N CA -0.199 52.882 53.050 0.052 0.000 0.944 391 N CB 1.417 39.916 38.487 0.019 0.000 1.113 391 N HN 0.748 nan 8.380 nan 0.000 0.502 392 T N -1.362 113.118 114.554 -0.123 0.000 2.810 392 T HA 0.200 4.550 4.350 0.000 0.000 0.277 392 T C 1.309 175.822 174.700 -0.312 0.000 0.973 392 T CA -0.521 61.391 62.100 -0.314 0.000 0.949 392 T CB 1.389 70.184 68.868 -0.121 0.000 1.075 392 T HN 0.362 nan 8.240 nan 0.000 0.537 393 K N -0.158 120.048 120.400 -0.324 0.000 2.283 393 K HA -0.093 4.227 4.320 0.000 0.000 0.202 393 K C 1.299 177.823 176.600 -0.128 0.000 1.048 393 K CA 1.321 57.481 56.287 -0.212 0.000 0.948 393 K CB -0.297 32.100 32.500 -0.171 0.000 0.742 393 K HN 0.538 nan 8.250 nan 0.000 0.458 394 D N -0.336 120.000 120.400 -0.107 0.000 2.347 394 D HA 0.005 4.645 4.640 0.000 0.000 0.215 394 D C 0.935 177.200 176.300 -0.060 0.000 0.976 394 D CA 1.185 55.144 54.000 -0.068 0.000 0.884 394 D CB 0.330 41.099 40.800 -0.051 0.000 0.915 394 D HN 0.487 nan 8.370 nan 0.000 0.526 395 G N 0.427 109.184 108.800 -0.073 0.000 2.136 395 G HA2 -0.149 3.811 3.960 0.000 0.000 0.242 395 G HA3 -0.149 3.811 3.960 0.000 0.000 0.242 395 G C 0.341 175.218 174.900 -0.038 0.000 0.989 395 G CA 0.310 45.377 45.100 -0.056 0.000 0.682 395 G HN 0.642 nan 8.290 nan 0.000 0.522 396 A N -1.022 121.777 122.820 -0.036 0.000 2.322 396 A HA 0.903 5.223 4.320 0.000 0.000 0.327 396 A C 0.084 177.665 177.584 -0.004 0.000 1.134 396 A CA -0.283 51.744 52.037 -0.017 0.000 0.831 396 A CB 1.943 20.935 19.000 -0.014 0.000 1.288 396 A HN 1.104 nan 8.150 nan 0.000 0.472 397 V N 1.749 121.669 119.914 0.011 0.000 2.509 397 V HA 0.465 4.585 4.120 0.000 0.000 0.284 397 V C 0.117 176.236 176.094 0.040 0.000 1.047 397 V CA -0.075 62.243 62.300 0.031 0.000 0.952 397 V CB 1.207 33.045 31.823 0.026 0.000 0.988 397 V HN 0.896 nan 8.190 nan 0.000 0.469 398 M N 5.657 125.298 119.600 0.068 0.000 2.321 398 M HA 0.638 5.118 4.480 0.000 0.000 0.315 398 M C -1.651 174.692 176.300 0.071 0.000 1.052 398 M CA -0.437 54.905 55.300 0.070 0.000 0.936 398 M CB 1.808 34.469 32.600 0.101 0.000 1.639 398 M HN 0.422 nan 8.290 nan 0.000 0.433 399 V N 6.084 126.027 119.914 0.048 0.000 2.483 399 V HA 0.532 4.652 4.120 0.000 0.000 0.295 399 V C -0.239 175.870 176.094 0.025 0.000 1.035 399 V CA -0.487 61.840 62.300 0.044 0.000 0.896 399 V CB 1.865 33.708 31.823 0.033 0.000 0.986 399 V HN 0.949 nan 8.190 nan 0.000 0.447 400 M N 3.239 122.854 119.600 0.024 0.000 2.456 400 M HA 0.542 5.022 4.480 0.000 0.000 0.324 400 M C -0.396 175.865 176.300 -0.066 0.000 1.124 400 M CA -0.181 55.090 55.300 -0.049 0.000 0.959 400 M CB 2.222 34.792 32.600 -0.051 0.000 1.692 400 M HN 0.650 nan 8.290 nan 0.000 0.444 401 S N 1.661 117.247 115.700 -0.191 0.000 2.526 401 S HA 0.697 5.167 4.470 0.000 0.000 0.293 401 S C -1.908 172.508 174.600 -0.307 0.000 1.092 401 S CA -0.492 57.639 58.200 -0.115 0.000 0.980 401 S CB 0.884 64.070 63.200 -0.023 0.000 1.048 401 S HN 0.541 nan 8.310 nan 0.000 0.483 402 Y N 1.990 122.327 120.300 0.062 0.000 2.526 402 Y HA 0.521 5.071 4.550 0.000 0.000 0.328 402 Y C 0.889 176.833 175.900 0.074 0.000 0.995 402 Y CA -0.739 57.399 58.100 0.064 0.000 1.304 402 Y CB 1.813 40.305 38.460 0.054 0.000 1.096 402 Y HN 0.829 nan 8.280 nan 0.000 0.499 403 G N 1.659 110.560 108.800 0.167 0.000 4.716 403 G HA2 0.032 3.992 3.960 0.000 0.000 0.282 403 G HA3 0.032 3.992 3.960 0.000 0.000 0.282 403 G C 0.095 175.062 174.900 0.112 0.000 1.173 403 G CA -0.479 44.703 45.100 0.137 0.000 0.913 403 G HN 0.569 nan 8.290 nan 0.000 0.566 404 N N -0.974 117.802 118.700 0.127 0.000 2.200 404 N HA 0.202 4.942 4.740 0.000 0.000 0.224 404 N C -0.128 175.440 175.510 0.095 0.000 1.179 404 N CA -0.399 52.714 53.050 0.104 0.000 0.877 404 N CB 1.046 39.599 38.487 0.110 0.000 1.072 404 N HN 0.031 nan 8.380 nan 0.000 0.519 405 S N -0.538 115.220 115.700 0.097 0.000 2.543 405 S HA 0.295 4.765 4.470 0.000 0.000 0.271 405 S C -0.523 174.110 174.600 0.055 0.000 1.148 405 S CA -0.535 57.710 58.200 0.076 0.000 0.914 405 S CB 1.240 64.496 63.200 0.093 0.000 1.096 405 S HN 0.178 nan 8.310 nan 0.000 0.471 406 E N 1.553 121.771 120.200 0.030 0.000 2.479 406 E HA 0.093 4.443 4.350 0.000 0.000 0.193 406 E C 0.287 176.889 176.600 0.004 0.000 1.049 406 E CA 0.067 56.470 56.400 0.006 0.000 0.870 406 E CB 0.360 30.054 29.700 -0.010 0.000 0.944 406 E HN 0.580 nan 8.360 nan 0.000 0.492 407 E N 0.637 120.848 120.200 0.018 0.000 2.849 407 E HA 0.057 4.407 4.350 0.000 0.000 0.257 407 E C 0.444 177.055 176.600 0.019 0.000 1.306 407 E CA -0.133 56.275 56.400 0.014 0.000 1.058 407 E CB 0.335 30.047 29.700 0.020 0.000 1.249 407 E HN 0.003 nan 8.360 nan 0.000 0.638 408 D N -0.134 120.275 120.400 0.015 0.000 2.349 408 D HA -0.011 4.629 4.640 0.000 0.000 0.224 408 D C 0.157 176.478 176.300 0.034 0.000 1.029 408 D CA 0.526 54.534 54.000 0.014 0.000 0.879 408 D CB 0.403 41.205 40.800 0.002 0.000 0.906 408 D HN 0.042 nan 8.370 nan 0.000 0.528 409 S N 0.821 116.560 115.700 0.066 0.000 2.605 409 S HA 0.176 4.646 4.470 0.000 0.000 0.308 409 S C -0.385 174.339 174.600 0.207 0.000 1.113 409 S CA -0.796 57.490 58.200 0.144 0.000 1.049 409 S CB 1.395 64.665 63.200 0.117 0.000 1.001 409 S HN -0.185 nan 8.310 nan 0.000 0.480 410 Q N 2.949 122.893 119.800 0.239 0.000 2.373 410 Q HA 0.307 4.647 4.340 0.000 0.000 0.255 410 Q C 0.145 176.341 176.000 0.326 0.000 0.980 410 Q CA 0.283 56.233 55.803 0.245 0.000 0.882 410 Q CB 0.589 29.473 28.738 0.243 0.000 1.249 410 Q HN 0.701 nan 8.270 nan 0.000 0.438 411 E N 0.958 121.299 120.200 0.235 0.000 2.250 411 E HA 0.247 4.598 4.350 0.000 0.000 0.269 411 E C -0.362 176.281 176.600 0.071 0.000 1.018 411 E CA -0.570 55.917 56.400 0.146 0.000 0.873 411 E CB 0.921 30.669 29.700 0.081 0.000 1.134 411 E HN 0.496 nan 8.360 nan 0.000 0.403 412 H N 0.266 119.167 119.070 -0.280 0.000 2.822 412 H HA 0.103 4.659 4.556 0.000 0.000 0.373 412 H C 0.290 175.559 175.328 -0.100 0.000 1.223 412 H CA -0.003 55.796 56.048 -0.415 0.000 1.436 412 H CB 0.768 30.225 29.762 -0.509 0.000 1.439 412 H HN 0.460 nan 8.280 nan 0.000 0.618 413 T N -1.843 112.793 114.554 0.136 0.000 2.916 413 T HA 0.367 4.717 4.350 0.000 0.000 0.292 413 T C 1.038 175.889 174.700 0.251 0.000 1.055 413 T CA -0.584 61.618 62.100 0.169 0.000 1.009 413 T CB 1.709 70.668 68.868 0.152 0.000 1.118 413 T HN 0.625 nan 8.240 nan 0.000 0.497 414 G N 0.268 109.204 108.800 0.227 0.000 3.042 414 G HA2 0.215 4.175 3.960 0.000 0.000 0.212 414 G HA3 0.215 4.175 3.960 0.000 0.000 0.212 414 G C 0.617 175.627 174.900 0.183 0.000 1.166 414 G CA 0.054 45.308 45.100 0.256 0.000 0.767 414 G HN 0.930 nan 8.290 nan 0.000 0.546 415 S N 0.838 116.659 115.700 0.202 0.000 2.558 415 S HA 0.118 4.588 4.470 0.000 0.000 0.293 415 S C 0.965 175.710 174.600 0.241 0.000 1.292 415 S CA -0.390 57.910 58.200 0.166 0.000 1.063 415 S CB 0.281 63.574 63.200 0.155 0.000 0.831 415 S HN 0.623 nan 8.310 nan 0.000 0.499 416 Q N 4.314 124.204 119.800 0.150 0.000 2.432 416 Q HA 0.416 4.756 4.340 0.000 0.000 0.264 416 Q C 0.014 176.182 176.000 0.279 0.000 1.035 416 Q CA -0.414 55.514 55.803 0.207 0.000 0.908 416 Q CB 0.293 29.121 28.738 0.150 0.000 1.280 416 Q HN 0.629 nan 8.270 nan 0.000 0.455 417 L N -1.609 119.823 121.223 0.349 0.000 2.403 417 L HA 0.615 4.955 4.340 0.000 0.000 0.253 417 L C -0.649 176.294 176.870 0.122 0.000 1.045 417 L CA -1.266 53.707 54.840 0.221 0.000 0.845 417 L CB 1.660 43.836 42.059 0.195 0.000 1.447 417 L HN 0.903 nan 8.230 nan 0.000 0.411 418 R N 1.113 121.633 120.500 0.033 0.000 2.570 418 R HA 0.491 4.831 4.340 0.000 0.000 0.277 418 R C -1.030 175.162 176.300 -0.179 0.000 1.039 418 R CA 0.000 56.075 56.100 -0.042 0.000 1.065 418 R CB 0.531 30.819 30.300 -0.020 0.000 0.964 418 R HN 0.783 nan 8.270 nan 0.000 0.428 419 I N 3.142 123.576 120.570 -0.227 0.000 2.499 419 I HA 0.494 4.664 4.170 0.000 0.000 0.288 419 I C -1.492 174.524 176.117 -0.168 0.000 1.048 419 I CA -0.420 60.674 61.300 -0.343 0.000 1.062 419 I CB 1.817 39.463 38.000 -0.590 0.000 1.238 419 I HN 0.790 nan 8.210 nan 0.000 0.426 420 A N 5.800 128.541 122.820 -0.132 0.000 2.401 420 A HA 0.998 5.318 4.320 0.000 0.000 0.310 420 A C -1.158 176.405 177.584 -0.035 0.000 1.075 420 A CA -0.232 51.772 52.037 -0.056 0.000 0.746 420 A CB 1.760 20.742 19.000 -0.030 0.000 1.277 420 A HN 1.016 nan 8.150 nan 0.000 0.425 421 A N 0.361 123.189 122.820 0.013 0.000 2.566 421 A HA 0.836 5.156 4.320 0.000 0.000 0.292 421 A C -1.678 175.982 177.584 0.126 0.000 1.112 421 A CA -0.449 51.615 52.037 0.046 0.000 0.707 421 A CB 1.279 20.290 19.000 0.017 0.000 1.302 421 A HN 1.919 nan 8.150 nan 0.000 0.409 422 Y N -0.103 120.193 120.300 -0.006 0.000 2.479 422 Y HA 0.585 5.135 4.550 0.000 0.000 0.338 422 Y C 0.170 176.074 175.900 0.006 0.000 1.055 422 Y CA 0.513 58.614 58.100 0.002 0.000 1.023 422 Y CB 1.624 40.087 38.460 0.005 0.000 1.287 422 Y HN 2.365 nan 8.280 nan 0.000 0.447 423 G N 4.530 112.782 108.800 -0.914 0.000 2.483 423 G HA2 -0.061 3.899 3.960 0.000 0.000 0.521 423 G HA3 -0.061 3.899 3.960 0.000 0.000 0.521 423 G C -3.161 171.567 174.900 -0.287 0.000 1.278 423 G CA -0.803 43.904 45.100 -0.655 0.000 0.965 423 G HN 0.583 nan 8.290 nan 0.000 0.504 424 P HA 0.170 nan 4.420 nan 0.000 0.263 424 P C 0.285 177.634 177.300 0.081 0.000 1.195 424 P CA 1.147 64.213 63.100 -0.057 0.000 0.762 424 P CB -0.000 31.715 31.700 0.025 0.000 0.799 425 H N 0.991 120.017 119.070 -0.074 0.000 3.428 425 H HA -0.183 4.373 4.556 0.000 0.000 0.204 425 H C 1.259 176.563 175.328 -0.040 0.000 1.078 425 H CA 0.886 56.906 56.048 -0.046 0.000 1.183 425 H CB -1.858 27.883 29.762 -0.035 0.000 1.132 425 H HN 0.603 nan 8.280 nan 0.000 0.323 426 A N 0.895 123.718 122.820 0.006 0.000 2.070 426 A HA 0.170 4.490 4.320 0.000 0.000 0.220 426 A C 2.504 180.091 177.584 0.005 0.000 1.159 426 A CA 1.621 53.657 52.037 -0.002 0.000 0.656 426 A CB -0.441 18.534 19.000 -0.042 0.000 0.800 426 A HN 0.548 nan 8.150 nan 0.000 0.453 427 A N 0.401 123.215 122.820 -0.010 0.000 2.070 427 A HA -0.155 4.165 4.320 0.000 0.000 0.220 427 A C 1.625 179.223 177.584 0.023 0.000 1.159 427 A CA 1.361 53.396 52.037 -0.003 0.000 0.656 427 A CB -0.538 18.447 19.000 -0.024 0.000 0.800 427 A HN 0.550 nan 8.150 nan 0.000 0.453 428 N N -0.247 118.480 118.700 0.045 0.000 2.571 428 N HA -0.023 4.717 4.740 0.000 0.000 0.189 428 N C 1.016 176.569 175.510 0.072 0.000 1.154 428 N CA 0.679 53.771 53.050 0.069 0.000 0.907 428 N CB 0.367 38.914 38.487 0.100 0.000 0.977 428 N HN 0.313 nan 8.380 nan 0.000 0.449 429 V N 0.180 120.125 119.914 0.051 0.000 3.644 429 V HA 0.077 4.197 4.120 0.000 0.000 0.267 429 V C 0.692 176.807 176.094 0.035 0.000 1.277 429 V CA 0.228 62.552 62.300 0.040 0.000 1.096 429 V CB 0.707 32.535 31.823 0.008 0.000 0.828 429 V HN -0.117 nan 8.190 nan 0.000 0.446 430 V N 1.000 120.935 119.914 0.036 0.000 2.775 430 V HA 0.676 4.796 4.120 0.000 0.000 0.299 430 V C 0.988 177.110 176.094 0.046 0.000 1.062 430 V CA 0.703 63.024 62.300 0.034 0.000 1.063 430 V CB 0.237 32.075 31.823 0.026 0.000 0.994 430 V HN 0.617 nan 8.190 nan 0.000 0.483 431 G N 2.941 111.768 108.800 0.046 0.000 2.632 431 G HA2 -0.114 3.846 3.960 0.000 0.000 0.224 431 G HA3 -0.114 3.846 3.960 0.000 0.000 0.224 431 G C -0.857 174.087 174.900 0.074 0.000 1.341 431 G CA -0.033 45.099 45.100 0.053 0.000 0.880 431 G HN 1.157 nan 8.290 nan 0.000 0.566 432 L N 1.504 122.774 121.223 0.079 0.000 2.305 432 L HA 0.764 5.104 4.340 0.000 0.000 0.281 432 L C 1.070 178.011 176.870 0.120 0.000 1.085 432 L CA 1.166 56.068 54.840 0.104 0.000 0.813 432 L CB 1.181 43.294 42.059 0.090 0.000 1.157 432 L HN 1.629 nan 8.230 nan 0.000 0.436 433 T N 0.331 114.985 114.554 0.167 0.000 2.778 433 T HA 0.580 4.930 4.350 0.000 0.000 0.293 433 T C -1.041 173.777 174.700 0.197 0.000 1.144 433 T CA -0.830 61.376 62.100 0.177 0.000 1.010 433 T CB 1.356 70.343 68.868 0.198 0.000 1.325 433 T HN 0.589 nan 8.240 nan 0.000 0.515 434 D N -1.192 119.300 120.400 0.153 0.000 2.374 434 D HA 0.339 4.980 4.640 0.000 0.000 0.239 434 D C 1.130 177.433 176.300 0.005 0.000 0.991 434 D CA -0.657 53.367 54.000 0.040 0.000 0.960 434 D CB 2.197 43.004 40.800 0.012 0.000 1.284 434 D HN 0.670 nan 8.370 nan 0.000 0.512 435 Q N -0.065 119.563 119.800 -0.287 0.000 2.170 435 Q HA -0.151 4.189 4.340 0.000 0.000 0.203 435 Q C 1.455 177.506 176.000 0.085 0.000 0.976 435 Q CA 2.018 57.644 55.803 -0.295 0.000 0.858 435 Q CB 0.004 28.508 28.738 -0.390 0.000 0.907 435 Q HN 0.725 nan 8.270 nan 0.000 0.433 436 T N -2.120 112.464 114.554 0.050 0.000 2.951 436 T HA -0.109 4.241 4.350 0.000 0.000 0.268 436 T C 1.241 176.162 174.700 0.370 0.000 1.073 436 T CA 1.098 63.299 62.100 0.168 0.000 1.134 436 T CB -0.168 68.761 68.868 0.100 0.000 0.884 436 T HN 0.228 nan 8.240 nan 0.000 0.479 437 D N 1.161 121.738 120.400 0.295 0.000 2.117 437 D HA -0.049 4.591 4.640 0.000 0.000 0.197 437 D C 2.030 178.540 176.300 0.350 0.000 0.987 437 D CA 0.789 54.986 54.000 0.329 0.000 0.829 437 D CB -0.244 40.689 40.800 0.221 0.000 0.961 437 D HN 0.260 nan 8.370 nan 0.000 0.460 438 L N 0.755 122.179 121.223 0.335 0.000 2.043 438 L HA -0.199 4.142 4.340 0.000 0.000 0.212 438 L C 2.114 179.137 176.870 0.255 0.000 1.075 438 L CA 1.397 56.411 54.840 0.290 0.000 0.752 438 L CB -0.907 41.360 42.059 0.346 0.000 0.891 438 L HN -0.029 nan 8.230 nan 0.000 0.432 439 F N -0.852 119.184 119.950 0.143 0.000 2.095 439 F HA -0.293 4.234 4.527 0.000 0.000 0.298 439 F C 2.100 177.807 175.800 -0.156 0.000 1.104 439 F CA 1.805 59.783 58.000 -0.037 0.000 1.232 439 F CB -0.686 38.202 39.000 -0.187 0.000 0.987 439 F HN 0.153 nan 8.300 nan 0.000 0.475 440 Y N 0.322 120.632 120.300 0.016 0.000 2.293 440 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 440 Y C 2.656 178.476 175.900 -0.134 0.000 1.137 440 Y CA 1.732 59.759 58.100 -0.122 0.000 1.202 440 Y CB -1.217 37.287 38.460 0.073 0.000 0.990 440 Y HN 0.036 nan 8.280 nan 0.000 0.537 441 T N -0.028 114.572 114.554 0.078 0.000 2.777 441 T HA -0.181 4.169 4.350 0.000 0.000 0.266 441 T C 1.901 176.552 174.700 -0.082 0.000 1.040 441 T CA 1.581 63.703 62.100 0.036 0.000 1.141 441 T CB -0.250 68.671 68.868 0.089 0.000 0.868 441 T HN 0.298 nan 8.240 nan 0.000 0.444 442 M N 0.689 120.217 119.600 -0.121 0.000 2.156 442 M HA 0.009 4.489 4.480 0.000 0.000 0.264 442 M C 2.447 178.587 176.300 -0.266 0.000 1.067 442 M CA 1.308 56.516 55.300 -0.152 0.000 1.131 442 M CB -0.397 32.151 32.600 -0.087 0.000 1.368 442 M HN 0.092 nan 8.290 nan 0.000 0.416 443 K N 1.004 121.145 120.400 -0.432 0.000 2.103 443 K HA -0.157 4.163 4.320 0.000 0.000 0.207 443 K C 1.852 178.284 176.600 -0.280 0.000 1.048 443 K CA 1.676 57.691 56.287 -0.454 0.000 0.930 443 K CB -0.043 32.012 32.500 -0.743 0.000 0.716 443 K HN 0.289 nan 8.250 nan 0.000 0.444 444 A N 0.576 123.251 122.820 -0.240 0.000 1.975 444 A HA 0.126 4.446 4.320 0.000 0.000 0.215 444 A C 2.216 179.567 177.584 -0.388 0.000 1.170 444 A CA 1.150 53.062 52.037 -0.208 0.000 0.656 444 A CB -0.398 18.538 19.000 -0.106 0.000 0.821 444 A HN 0.449 nan 8.150 nan 0.000 0.449 445 A N -0.103 122.406 122.820 -0.519 0.000 1.930 445 A HA 0.021 4.341 4.320 0.000 0.000 0.217 445 A C 1.979 179.351 177.584 -0.354 0.000 1.175 445 A CA 1.374 52.950 52.037 -0.768 0.000 0.627 445 A CB -0.462 18.273 19.000 -0.442 0.000 0.815 445 A HN 0.449 nan 8.150 nan 0.000 0.443 446 L N -1.289 119.798 121.223 -0.226 0.000 2.509 446 L HA 0.176 4.516 4.340 0.000 0.000 0.222 446 L C 1.601 178.405 176.870 -0.110 0.000 1.123 446 L CA 0.469 55.230 54.840 -0.132 0.000 0.856 446 L CB -0.299 41.697 42.059 -0.104 0.000 0.985 446 L HN 0.569 nan 8.230 nan 0.000 0.456 447 G N 0.761 109.480 108.800 -0.134 0.000 2.221 447 G HA2 -0.287 3.673 3.960 0.000 0.000 0.265 447 G HA3 -0.287 3.673 3.960 0.000 0.000 0.265 447 G C 0.457 175.312 174.900 -0.074 0.000 1.041 447 G CA 0.026 45.074 45.100 -0.087 0.000 0.807 447 G HN 0.204 nan 8.290 nan 0.000 0.502 448 L N -0.037 121.122 121.223 -0.105 0.000 2.650 448 L HA 0.383 4.723 4.340 0.000 0.000 0.235 448 L C 2.322 179.147 176.870 -0.076 0.000 1.149 448 L CA 1.596 56.378 54.840 -0.095 0.000 0.887 448 L CB -1.183 40.791 42.059 -0.142 0.000 1.021 448 L HN 0.714 nan 8.230 nan 0.000 0.441 449 K N 0.000 120.364 120.400 -0.060 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 449 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543