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 1f76_1_A DATA FIRST_RESID 2 DATA SEQUENCE YYPFVRKALF QLDPERAHEF TFQQLRRITG TPFEALVRQK VPAKPVNCXG DATA SEQUENCE LTFKNPLGLA AGLDKDGECI DALGAXGFGS IEIGTVTPRP QPGNDKPRLF DATA SEQUENCE RLVDAEGLIN RXGFNNLGVD NLVENVKKAH YDGVLGINIG KNKDTPVEQG DATA SEQUENCE KDDYLICXEK IYAYAGYIAI NISSPNTPGL RTLQYGEALD DLLTAIKNKQ DATA SEQUENCE NDLQAXHHKY VPIAVKIAPD LSEEELIQVA DSLVRHNIDG VIATNTTLDR DATA SEQUENCE SLVQGXKNCD QTGGLSGRPL QLKSTEIIRR LSLELNGRLP IIGVGGIDSV DATA SEQUENCE IAAREKIAAG ASLVQIYSGF IFKGPPLIKE IVTHI 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.851 175.900 -0.081 0.000 1.272 2 Y CA 0.000 58.008 58.100 -0.154 0.000 1.940 2 Y CB 0.000 38.186 38.460 -0.457 0.000 1.050 3 Y N 7.294 127.405 120.300 -0.315 0.000 2.139 3 Y HA -0.102 4.448 4.550 -0.000 0.000 0.282 3 Y C -1.123 174.581 175.900 -0.328 0.000 1.179 3 Y CA 2.284 60.216 58.100 -0.279 0.000 1.161 3 Y CB -1.055 37.254 38.460 -0.252 0.000 0.970 3 Y HN 0.504 nan 8.280 nan 0.000 0.511 4 P HA -0.207 nan 4.420 nan 0.000 0.217 4 P C 1.456 178.675 177.300 -0.135 0.000 1.148 4 P CA 1.718 64.545 63.100 -0.454 0.000 0.828 4 P CB -0.224 31.162 31.700 -0.523 0.000 0.783 5 F N -1.278 118.535 119.950 -0.228 0.000 2.234 5 F HA -0.071 4.456 4.527 -0.000 0.000 0.296 5 F C 2.308 177.965 175.800 -0.238 0.000 1.089 5 F CA 0.315 58.236 58.000 -0.131 0.000 1.343 5 F CB -1.536 37.471 39.000 0.011 0.000 1.040 5 F HN -0.240 nan 8.300 nan 0.000 0.498 6 V N 0.228 120.057 119.914 -0.143 0.000 2.261 6 V HA -0.285 3.834 4.120 -0.000 0.000 0.246 6 V C 2.640 178.470 176.094 -0.439 0.000 1.047 6 V CA 2.031 64.171 62.300 -0.268 0.000 1.015 6 V CB -0.681 30.935 31.823 -0.345 0.000 0.642 6 V HN 0.194 nan 8.190 nan 0.000 0.446 7 R N 0.155 120.170 120.500 -0.809 0.000 2.073 7 R HA -0.248 4.092 4.340 -0.000 0.000 0.234 7 R C 2.415 178.333 176.300 -0.638 0.000 1.134 7 R CA 2.077 57.648 56.100 -0.883 0.000 0.952 7 R CB -0.248 29.406 30.300 -1.077 0.000 0.850 7 R HN 0.388 nan 8.270 nan 0.000 0.433 8 K N 0.354 120.512 120.400 -0.403 0.000 2.044 8 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 8 K C 1.731 178.253 176.600 -0.130 0.000 1.049 8 K CA 2.001 58.163 56.287 -0.207 0.000 0.927 8 K CB -0.408 32.028 32.500 -0.107 0.000 0.713 8 K HN 0.277 nan 8.250 nan 0.000 0.443 9 A N 0.413 123.150 122.820 -0.139 0.000 1.855 9 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 9 A C 2.261 179.800 177.584 -0.074 0.000 1.191 9 A CA 1.543 53.516 52.037 -0.106 0.000 0.613 9 A CB -0.740 18.193 19.000 -0.111 0.000 0.829 9 A HN 0.312 nan 8.150 nan 0.000 0.442 10 L N -1.464 119.719 121.223 -0.066 0.000 2.042 10 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 10 L C 2.319 179.307 176.870 0.197 0.000 1.076 10 L CA 1.337 56.199 54.840 0.036 0.000 0.749 10 L CB -0.610 41.491 42.059 0.070 0.000 0.893 10 L HN 0.444 nan 8.230 nan 0.000 0.432 11 F N -0.554 119.333 119.950 -0.105 0.000 2.722 11 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 11 F C 2.368 178.130 175.800 -0.064 0.000 1.175 11 F CA -0.239 57.712 58.000 -0.082 0.000 1.462 11 F CB 0.095 39.053 39.000 -0.070 0.000 1.111 11 F HN 0.235 nan 8.300 nan 0.000 0.592 12 Q N 0.150 120.007 119.800 0.095 0.000 2.354 12 Q HA 0.138 4.478 4.340 -0.000 0.000 0.203 12 Q C 0.774 176.763 176.000 -0.018 0.000 0.933 12 Q CA 0.532 56.347 55.803 0.019 0.000 0.901 12 Q CB 0.301 29.028 28.738 -0.019 0.000 1.007 12 Q HN 0.397 nan 8.270 nan 0.000 0.495 13 L N 1.018 122.225 121.223 -0.026 0.000 2.431 13 L HA 0.238 4.578 4.340 -0.000 0.000 0.260 13 L C 0.763 177.604 176.870 -0.048 0.000 1.098 13 L CA -0.838 53.973 54.840 -0.049 0.000 0.800 13 L CB 0.379 42.396 42.059 -0.070 0.000 1.210 13 L HN 0.048 nan 8.230 nan 0.000 0.465 14 D N 0.888 121.256 120.400 -0.053 0.000 2.443 14 D HA 0.016 4.655 4.640 -0.000 0.000 0.239 14 D C -1.930 174.322 176.300 -0.081 0.000 1.136 14 D CA -1.159 52.796 54.000 -0.075 0.000 0.879 14 D CB 1.836 42.593 40.800 -0.073 0.000 1.195 14 D HN 0.187 nan 8.370 nan 0.000 0.443 15 P HA -0.187 nan 4.420 nan 0.000 0.215 15 P C 1.106 178.376 177.300 -0.050 0.000 1.163 15 P CA 1.493 64.518 63.100 -0.125 0.000 0.894 15 P CB 0.155 31.736 31.700 -0.198 0.000 0.791 16 E N -0.788 119.365 120.200 -0.079 0.000 2.106 16 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 16 E C 2.209 178.850 176.600 0.068 0.000 0.984 16 E CA 0.647 57.038 56.400 -0.016 0.000 0.806 16 E CB -0.144 29.512 29.700 -0.073 0.000 0.750 16 E HN -0.070 nan 8.360 nan 0.000 0.458 17 R N 0.590 121.107 120.500 0.029 0.000 2.120 17 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 17 R C 1.961 178.326 176.300 0.108 0.000 1.123 17 R CA 1.599 57.733 56.100 0.057 0.000 0.975 17 R CB -0.450 29.857 30.300 0.012 0.000 0.866 17 R HN 0.145 nan 8.270 nan 0.000 0.446 18 A N 0.522 123.398 122.820 0.094 0.000 1.898 18 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 18 A C 2.225 179.939 177.584 0.217 0.000 1.181 18 A CA 1.584 53.705 52.037 0.140 0.000 0.620 18 A CB -1.026 18.038 19.000 0.106 0.000 0.819 18 A HN 0.664 nan 8.150 nan 0.000 0.442 19 H N -0.291 118.845 119.070 0.109 0.000 2.357 19 H HA -0.080 4.476 4.556 -0.000 0.000 0.301 19 H C 1.679 177.093 175.328 0.145 0.000 1.082 19 H CA 1.685 57.800 56.048 0.112 0.000 1.342 19 H CB -0.013 29.757 29.762 0.013 0.000 1.389 19 H HN 0.396 nan 8.280 nan 0.000 0.511 20 E N 0.282 120.546 120.200 0.106 0.000 2.110 20 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 20 E C 2.157 178.815 176.600 0.096 0.000 0.988 20 E CA 0.618 57.065 56.400 0.078 0.000 0.804 20 E CB -0.651 29.125 29.700 0.126 0.000 0.745 20 E HN 0.457 nan 8.360 nan 0.000 0.458 21 F N 1.847 121.804 119.950 0.011 0.000 2.146 21 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 21 F C 2.321 178.127 175.800 0.009 0.000 1.096 21 F CA 1.640 59.646 58.000 0.011 0.000 1.275 21 F CB -0.393 38.614 39.000 0.011 0.000 1.008 21 F HN -0.096 nan 8.300 nan 0.000 0.480 22 T N 0.446 115.055 114.554 0.092 0.000 2.674 22 T HA -0.204 4.145 4.350 -0.000 0.000 0.265 22 T C 1.756 176.403 174.700 -0.088 0.000 1.039 22 T CA 1.787 63.888 62.100 0.002 0.000 1.150 22 T CB -0.694 68.257 68.868 0.139 0.000 0.864 22 T HN 0.176 nan 8.240 nan 0.000 0.427 23 F N 1.424 121.205 119.950 -0.282 0.000 2.365 23 F HA 0.008 4.535 4.527 -0.000 0.000 0.300 23 F C 2.544 178.229 175.800 -0.191 0.000 1.090 23 F CA 0.524 58.377 58.000 -0.245 0.000 1.408 23 F CB -0.522 38.284 39.000 -0.323 0.000 1.060 23 F HN 0.092 nan 8.300 nan 0.000 0.534 24 Q N 0.220 119.970 119.800 -0.082 0.000 2.084 24 Q HA -0.191 4.148 4.340 -0.000 0.000 0.202 24 Q C 2.034 177.910 176.000 -0.208 0.000 0.978 24 Q CA 1.689 57.414 55.803 -0.130 0.000 0.844 24 Q CB -0.260 28.383 28.738 -0.160 0.000 0.898 24 Q HN 0.247 nan 8.270 nan 0.000 0.426 25 Q N -0.189 119.414 119.800 -0.328 0.000 2.083 25 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 25 Q C 2.274 178.146 176.000 -0.213 0.000 0.969 25 Q CA 1.043 56.664 55.803 -0.302 0.000 0.838 25 Q CB -0.306 28.200 28.738 -0.387 0.000 0.900 25 Q HN 0.427 nan 8.270 nan 0.000 0.436 26 L N 0.459 121.531 121.223 -0.251 0.000 2.017 26 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 26 L C 2.735 179.486 176.870 -0.198 0.000 1.073 26 L CA 1.432 56.115 54.840 -0.262 0.000 0.745 26 L CB -0.453 41.316 42.059 -0.485 0.000 0.894 26 L HN 0.216 nan 8.230 nan 0.000 0.432 27 R N 0.577 120.963 120.500 -0.190 0.000 2.152 27 R HA -0.212 4.128 4.340 -0.000 0.000 0.232 27 R C 2.363 178.631 176.300 -0.054 0.000 1.117 27 R CA 1.391 57.430 56.100 -0.103 0.000 0.981 27 R CB -0.214 30.054 30.300 -0.053 0.000 0.870 27 R HN 0.242 nan 8.270 nan 0.000 0.451 28 R N 1.055 121.519 120.500 -0.060 0.000 2.148 28 R HA -0.074 4.266 4.340 -0.000 0.000 0.227 28 R C 1.972 178.320 176.300 0.079 0.000 1.103 28 R CA 1.723 57.818 56.100 -0.009 0.000 0.983 28 R CB -0.096 30.169 30.300 -0.058 0.000 0.874 28 R HN 0.577 nan 8.270 nan 0.000 0.451 29 I N -3.880 116.724 120.570 0.058 0.000 4.323 29 I HA 0.229 4.399 4.170 -0.000 0.000 0.328 29 I C 0.473 176.633 176.117 0.072 0.000 1.310 29 I CA -0.390 61.005 61.300 0.159 0.000 1.186 29 I CB 0.363 38.458 38.000 0.159 0.000 1.130 29 I HN -0.190 nan 8.210 nan 0.000 0.411 30 T N 2.007 116.562 114.554 0.003 0.000 2.871 30 T HA 0.316 4.666 4.350 -0.000 0.000 0.296 30 T C 1.305 176.009 174.700 0.006 0.000 0.998 30 T CA 1.570 63.661 62.100 -0.015 0.000 1.162 30 T CB 0.145 68.975 68.868 -0.063 0.000 0.947 30 T HN 0.909 nan 8.240 nan 0.000 0.536 31 G N 3.330 112.146 108.800 0.026 0.000 2.179 31 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.260 31 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.260 31 G C 0.353 175.266 174.900 0.020 0.000 0.977 31 G CA 0.870 46.002 45.100 0.055 0.000 0.641 31 G HN 1.363 nan 8.290 nan 0.000 0.533 32 T N -3.057 111.489 114.554 -0.013 0.000 2.927 32 T HA 0.770 5.119 4.350 -0.000 0.000 0.286 32 T C -0.989 173.645 174.700 -0.110 0.000 1.040 32 T CA -0.833 61.209 62.100 -0.097 0.000 1.010 32 T CB 2.848 71.617 68.868 -0.164 0.000 1.177 32 T HN -0.071 nan 8.240 nan 0.000 0.546 33 P HA 0.027 nan 4.420 nan 0.000 0.225 33 P C 1.329 178.604 177.300 -0.040 0.000 1.148 33 P CA 0.881 63.892 63.100 -0.148 0.000 0.779 33 P CB -0.195 31.387 31.700 -0.197 0.000 0.780 34 F N 0.885 120.828 119.950 -0.011 0.000 2.269 34 F HA -0.122 4.405 4.527 -0.000 0.000 0.301 34 F C 2.542 178.333 175.800 -0.015 0.000 1.082 34 F CA 0.444 58.436 58.000 -0.014 0.000 1.360 34 F CB -0.609 38.378 39.000 -0.022 0.000 1.041 34 F HN 0.004 nan 8.300 nan 0.000 0.512 35 E N 0.784 121.076 120.200 0.155 0.000 2.253 35 E HA -0.295 4.055 4.350 -0.000 0.000 0.202 35 E C 2.198 178.838 176.600 0.068 0.000 1.014 35 E CA 0.822 57.272 56.400 0.083 0.000 0.823 35 E CB -0.101 29.628 29.700 0.049 0.000 0.736 35 E HN 0.415 nan 8.360 nan 0.000 0.478 36 A N 0.298 123.163 122.820 0.075 0.000 2.125 36 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 36 A C 1.982 179.598 177.584 0.054 0.000 1.156 36 A CA 0.721 52.791 52.037 0.056 0.000 0.671 36 A CB -0.375 18.657 19.000 0.053 0.000 0.794 36 A HN 0.260 nan 8.150 nan 0.000 0.459 37 L N -0.505 120.757 121.223 0.065 0.000 2.275 37 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 37 L C 2.096 178.986 176.870 0.032 0.000 1.119 37 L CA 1.242 56.108 54.840 0.043 0.000 0.790 37 L CB -0.192 41.884 42.059 0.028 0.000 0.919 37 L HN 0.462 nan 8.230 nan 0.000 0.443 38 V N -4.204 115.729 119.914 0.032 0.000 3.645 38 V HA 0.172 4.292 4.120 -0.000 0.000 0.275 38 V C 1.208 177.317 176.094 0.024 0.000 1.356 38 V CA -0.425 61.892 62.300 0.029 0.000 1.051 38 V CB -0.249 31.590 31.823 0.026 0.000 0.828 38 V HN 0.220 nan 8.190 nan 0.000 0.441 39 R N 2.511 123.026 120.500 0.025 0.000 2.643 39 R HA 0.380 4.719 4.340 -0.000 0.000 0.270 39 R C -0.224 176.080 176.300 0.007 0.000 1.061 39 R CA 0.396 56.506 56.100 0.017 0.000 1.107 39 R CB 0.411 30.725 30.300 0.023 0.000 0.999 39 R HN 0.807 nan 8.270 nan 0.000 0.460 40 Q N 2.353 122.150 119.800 -0.006 0.000 2.353 40 Q HA 0.316 4.656 4.340 -0.000 0.000 0.275 40 Q C -1.524 174.464 176.000 -0.021 0.000 1.029 40 Q CA -1.187 54.607 55.803 -0.015 0.000 0.848 40 Q CB 1.707 30.429 28.738 -0.027 0.000 1.390 40 Q HN 0.417 nan 8.270 nan 0.000 0.401 41 K N 1.152 121.541 120.400 -0.018 0.000 2.350 41 K HA 0.472 4.792 4.320 -0.000 0.000 0.279 41 K C -0.928 175.651 176.600 -0.034 0.000 1.027 41 K CA -0.305 55.971 56.287 -0.019 0.000 0.969 41 K CB 1.363 33.855 32.500 -0.015 0.000 0.954 41 K HN 0.384 nan 8.250 nan 0.000 0.474 42 V N 5.117 125.011 119.914 -0.034 0.000 2.733 42 V HA 0.238 4.358 4.120 -0.000 0.000 0.306 42 V C -2.051 174.021 176.094 -0.036 0.000 1.084 42 V CA -1.620 60.652 62.300 -0.048 0.000 0.905 42 V CB 1.992 33.781 31.823 -0.057 0.000 1.010 42 V HN 0.825 nan 8.190 nan 0.000 0.424 43 P HA 0.348 nan 4.420 nan 0.000 0.269 43 P C -0.628 176.660 177.300 -0.021 0.000 1.215 43 P CA -0.166 62.913 63.100 -0.035 0.000 0.780 43 P CB 1.074 32.744 31.700 -0.051 0.000 0.898 44 A N 2.871 125.686 122.820 -0.010 0.000 2.331 44 A HA 0.416 4.736 4.320 -0.000 0.000 0.283 44 A C 0.262 177.850 177.584 0.006 0.000 1.142 44 A CA -0.471 51.568 52.037 0.003 0.000 0.812 44 A CB 0.350 19.353 19.000 0.004 0.000 1.074 44 A HN 0.500 nan 8.150 nan 0.000 0.497 45 K N 3.066 123.477 120.400 0.019 0.000 2.992 45 K HA 0.256 4.575 4.320 -0.000 0.000 0.178 45 K C -3.045 173.580 176.600 0.042 0.000 1.122 45 K CA -1.428 54.872 56.287 0.022 0.000 0.926 45 K CB 1.256 33.764 32.500 0.014 0.000 1.121 45 K HN 0.374 nan 8.250 nan 0.000 0.610 46 P HA -0.053 nan 4.420 nan 0.000 0.261 46 P C -0.571 176.771 177.300 0.070 0.000 1.173 46 P CA 0.054 63.192 63.100 0.064 0.000 0.760 46 P CB 0.628 32.354 31.700 0.043 0.000 0.783 47 V N 4.495 124.477 119.914 0.114 0.000 2.623 47 V HA 0.287 4.407 4.120 -0.000 0.000 0.304 47 V C -0.248 175.940 176.094 0.157 0.000 1.054 47 V CA -0.717 61.638 62.300 0.091 0.000 0.882 47 V CB 2.055 33.897 31.823 0.030 0.000 1.002 47 V HN 0.414 nan 8.190 nan 0.000 0.424 48 N N 2.616 121.378 118.700 0.103 0.000 2.419 48 N HA 0.609 5.348 4.740 -0.000 0.000 0.264 48 N C -0.625 174.947 175.510 0.104 0.000 1.031 48 N CA -0.005 53.121 53.050 0.127 0.000 0.951 48 N CB 1.645 40.177 38.487 0.074 0.000 1.101 48 N HN 0.807 nan 8.380 nan 0.000 0.488 52 L N 0.804 122.105 121.223 0.130 0.000 2.331 52 L HA 0.744 5.084 4.340 -0.000 0.000 0.268 52 L C -0.209 176.718 176.870 0.095 0.000 1.015 52 L CA -0.851 54.021 54.840 0.053 0.000 0.807 52 L CB 2.101 44.127 42.059 -0.055 0.000 1.293 52 L HN -0.104 nan 8.230 nan 0.000 0.451 53 T N 1.055 115.592 114.554 -0.029 0.000 2.809 53 T HA 0.485 4.835 4.350 -0.000 0.000 0.296 53 T C -0.707 173.972 174.700 -0.035 0.000 1.015 53 T CA -0.279 61.850 62.100 0.048 0.000 0.954 53 T CB 0.136 69.010 68.868 0.011 0.000 0.950 53 T HN 0.070 nan 8.240 nan 0.000 0.450 54 F N 3.378 123.337 119.950 0.015 0.000 2.411 54 F HA 0.304 4.831 4.527 -0.000 0.000 0.350 54 F C 1.817 177.626 175.800 0.014 0.000 1.114 54 F CA -1.338 56.677 58.000 0.025 0.000 1.135 54 F CB 1.182 40.207 39.000 0.041 0.000 1.120 54 F HN 0.513 nan 8.300 nan 0.000 0.495 55 K N 1.165 121.640 120.400 0.125 0.000 2.211 55 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 55 K C -0.256 176.406 176.600 0.103 0.000 1.047 55 K CA 1.414 57.748 56.287 0.078 0.000 0.935 55 K CB -0.374 32.143 32.500 0.028 0.000 0.728 55 K HN 0.746 nan 8.250 nan 0.000 0.452 56 N N -1.754 117.040 118.700 0.156 0.000 2.710 56 N HA 0.208 4.948 4.740 -0.000 0.000 0.257 56 N C -2.923 172.669 175.510 0.136 0.000 1.327 56 N CA -1.843 51.276 53.050 0.115 0.000 0.861 56 N CB 1.808 40.340 38.487 0.075 0.000 1.532 56 N HN -0.350 nan 8.380 nan 0.000 0.499 57 P HA 0.046 nan 4.420 nan 0.000 0.234 57 P C -0.369 176.950 177.300 0.031 0.000 1.167 57 P CA 0.394 63.496 63.100 0.004 0.000 0.763 57 P CB 0.161 31.852 31.700 -0.017 0.000 0.835 58 L N 0.020 121.300 121.223 0.094 0.000 2.275 58 L HA 0.696 5.036 4.340 -0.000 0.000 0.288 58 L C 0.208 177.226 176.870 0.246 0.000 1.046 58 L CA -0.395 54.528 54.840 0.138 0.000 0.805 58 L CB 0.777 42.904 42.059 0.114 0.000 1.193 58 L HN -0.115 nan 8.230 nan 0.000 0.426 59 G N 4.743 113.669 108.800 0.210 0.000 2.569 59 G HA2 0.432 4.391 3.960 -0.000 0.000 0.300 59 G HA3 0.432 4.391 3.960 -0.000 0.000 0.300 59 G C -1.632 173.243 174.900 -0.043 0.000 1.269 59 G CA -0.807 44.395 45.100 0.171 0.000 0.959 59 G HN 0.678 nan 8.290 nan 0.000 0.478 60 L N 1.843 122.784 121.223 -0.470 0.000 2.278 60 L HA 0.572 4.912 4.340 -0.000 0.000 0.287 60 L C 0.999 177.701 176.870 -0.279 0.000 1.072 60 L CA -0.617 53.766 54.840 -0.761 0.000 0.819 60 L CB 0.663 41.934 42.059 -1.313 0.000 1.176 60 L HN 0.681 nan 8.230 nan 0.000 0.435 61 A N 4.527 127.283 122.820 -0.107 0.000 2.448 61 A HA 0.492 4.812 4.320 -0.000 0.000 0.239 61 A C 0.469 178.075 177.584 0.037 0.000 1.080 61 A CA 0.242 52.306 52.037 0.045 0.000 0.779 61 A CB 0.319 19.426 19.000 0.177 0.000 1.026 61 A HN 0.930 nan 8.150 nan 0.000 0.499 62 A N -0.495 122.386 122.820 0.101 0.000 2.406 62 A HA 0.541 4.861 4.320 -0.000 0.000 0.243 62 A C 1.484 179.191 177.584 0.204 0.000 1.082 62 A CA 0.695 52.788 52.037 0.093 0.000 0.786 62 A CB -0.255 18.797 19.000 0.088 0.000 1.029 62 A HN 2.695 nan 8.150 nan 0.000 0.495 63 G N -0.469 108.425 108.800 0.157 0.000 2.278 63 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.210 63 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.210 63 G C 0.746 175.765 174.900 0.198 0.000 1.000 63 G CA 0.636 45.898 45.100 0.270 0.000 0.635 63 G HN 1.211 nan 8.290 nan 0.000 0.495 64 L N 1.396 122.588 121.223 -0.052 0.000 2.062 64 L HA 0.462 4.802 4.340 -0.000 0.000 0.202 64 L C 0.831 177.627 176.870 -0.124 0.000 1.079 64 L CA 2.264 56.982 54.840 -0.203 0.000 0.755 64 L CB -0.095 41.766 42.059 -0.330 0.000 0.913 64 L HN 0.138 nan 8.230 nan 0.000 0.445 65 D N -0.448 119.978 120.400 0.043 0.000 2.639 65 D HA 0.093 4.733 4.640 -0.000 0.000 0.233 65 D C 1.069 177.392 176.300 0.038 0.000 1.161 65 D CA 0.082 54.180 54.000 0.164 0.000 1.003 65 D CB 0.446 41.393 40.800 0.245 0.000 1.034 65 D HN 0.160 nan 8.370 nan 0.000 0.514 66 K N 0.165 120.556 120.400 -0.015 0.000 2.103 66 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 66 K C 0.641 177.230 176.600 -0.019 0.000 1.048 66 K CA 1.026 57.301 56.287 -0.020 0.000 0.930 66 K CB 0.388 32.871 32.500 -0.028 0.000 0.716 66 K HN 0.277 nan 8.250 nan 0.000 0.444 67 D N -0.920 119.484 120.400 0.007 0.000 2.363 67 D HA 0.074 4.714 4.640 -0.000 0.000 0.214 67 D C 0.487 176.786 176.300 -0.002 0.000 1.093 67 D CA 0.417 54.416 54.000 -0.003 0.000 0.837 67 D CB 0.920 41.725 40.800 0.009 0.000 0.948 67 D HN 0.316 nan 8.370 nan 0.000 0.507 68 G N 2.198 111.007 108.800 0.015 0.000 2.246 68 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.273 68 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.273 68 G C 0.725 175.624 174.900 -0.001 0.000 1.055 68 G CA 0.291 45.387 45.100 -0.007 0.000 0.851 68 G HN 0.342 nan 8.290 nan 0.000 0.500 69 E N -1.394 118.840 120.200 0.056 0.000 2.299 69 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 69 E C 1.431 178.020 176.600 -0.019 0.000 0.998 69 E CA 1.016 57.438 56.400 0.035 0.000 0.851 69 E CB 0.199 29.956 29.700 0.096 0.000 0.795 69 E HN 0.525 nan 8.360 nan 0.000 0.492 70 C N 0.645 119.919 119.300 -0.042 0.000 2.660 70 C HA 0.367 4.827 4.460 -0.000 0.000 0.265 70 C C 1.748 176.651 174.990 -0.145 0.000 1.573 70 C CA -0.758 58.168 59.018 -0.153 0.000 1.751 70 C CB -1.089 26.419 27.740 -0.386 0.000 3.033 70 C HN 0.394 nan 8.230 nan 0.000 0.511 71 I N 1.245 121.742 120.570 -0.121 0.000 2.208 71 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 71 I C 2.085 178.086 176.117 -0.194 0.000 1.097 71 I CA 1.679 62.868 61.300 -0.184 0.000 1.363 71 I CB -0.142 37.776 38.000 -0.137 0.000 1.051 71 I HN 0.420 nan 8.210 nan 0.000 0.413 72 D N 1.069 121.418 120.400 -0.085 0.000 2.117 72 D HA -0.109 4.530 4.640 -0.000 0.000 0.198 72 D C 2.294 178.582 176.300 -0.020 0.000 0.982 72 D CA 1.584 55.578 54.000 -0.010 0.000 0.828 72 D CB -0.151 40.676 40.800 0.045 0.000 0.967 72 D HN 0.354 nan 8.370 nan 0.000 0.464 73 A N 0.986 123.776 122.820 -0.050 0.000 1.902 73 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 73 A C 2.427 179.994 177.584 -0.028 0.000 1.181 73 A CA 0.900 52.912 52.037 -0.041 0.000 0.623 73 A CB -0.810 18.140 19.000 -0.084 0.000 0.818 73 A HN 0.168 nan 8.150 nan 0.000 0.443 74 L N -0.718 120.467 121.223 -0.064 0.000 2.093 74 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 74 L C 2.821 179.731 176.870 0.067 0.000 1.085 74 L CA 1.008 55.858 54.840 0.018 0.000 0.755 74 L CB -0.735 41.277 42.059 -0.077 0.000 0.904 74 L HN 0.492 nan 8.230 nan 0.000 0.435 75 G N -0.134 108.602 108.800 -0.107 0.000 2.418 75 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.217 75 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.217 75 G C 0.996 175.970 174.900 0.124 0.000 1.158 75 G CA 0.570 45.636 45.100 -0.057 0.000 0.771 75 G HN 0.444 nan 8.290 nan 0.000 0.545 79 F N 1.894 121.840 119.950 -0.006 0.000 2.629 79 F HA 0.339 4.865 4.527 -0.000 0.000 0.377 79 F C 1.888 177.779 175.800 0.152 0.000 1.101 79 F CA 0.930 58.941 58.000 0.019 0.000 1.301 79 F CB 1.310 40.273 39.000 -0.061 0.000 1.062 79 F HN 0.038 nan 8.300 nan 0.000 0.583 80 G N 1.261 110.272 108.800 0.351 0.000 2.511 80 G HA2 0.119 4.078 3.960 -0.000 0.000 0.217 80 G HA3 0.119 4.078 3.960 -0.000 0.000 0.217 80 G C 0.067 175.207 174.900 0.399 0.000 1.133 80 G CA 0.731 46.017 45.100 0.310 0.000 0.792 80 G HN 0.662 nan 8.290 nan 0.000 0.539 81 S N -1.315 114.657 115.700 0.454 0.000 2.565 81 S HA 0.704 5.174 4.470 -0.000 0.000 0.269 81 S C -1.401 173.351 174.600 0.252 0.000 1.153 81 S CA -0.931 57.541 58.200 0.452 0.000 0.835 81 S CB 1.922 65.467 63.200 0.576 0.000 1.122 81 S HN 0.068 nan 8.310 nan 0.000 0.462 82 I N 1.015 121.678 120.570 0.155 0.000 2.499 82 I HA 0.441 4.610 4.170 -0.000 0.000 0.288 82 I C -0.644 175.424 176.117 -0.082 0.000 1.048 82 I CA -0.330 60.893 61.300 -0.129 0.000 1.062 82 I CB 2.180 39.966 38.000 -0.357 0.000 1.238 82 I HN 0.806 nan 8.210 nan 0.000 0.426 83 E N 7.382 127.524 120.200 -0.097 0.000 2.092 83 E HA 0.459 4.808 4.350 -0.000 0.000 0.271 83 E C -0.768 175.779 176.600 -0.089 0.000 0.919 83 E CA -0.620 55.737 56.400 -0.073 0.000 0.760 83 E CB 1.192 30.914 29.700 0.038 0.000 1.106 83 E HN 0.545 nan 8.360 nan 0.000 0.408 84 I N 1.159 121.669 120.570 -0.101 0.000 2.677 84 I HA 0.876 5.046 4.170 -0.000 0.000 0.305 84 I C 0.620 176.697 176.117 -0.066 0.000 0.988 84 I CA -0.250 61.005 61.300 -0.075 0.000 1.260 84 I CB 1.440 39.395 38.000 -0.076 0.000 1.410 84 I HN 0.708 nan 8.210 nan 0.000 0.523 85 G N 2.705 111.473 108.800 -0.054 0.000 2.466 85 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.316 85 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.316 85 G C -0.402 174.475 174.900 -0.038 0.000 1.270 85 G CA -0.498 44.558 45.100 -0.073 0.000 0.982 85 G HN 0.852 nan 8.290 nan 0.000 0.506 86 T N 0.032 114.546 114.554 -0.066 0.000 2.888 86 T HA 0.438 4.788 4.350 -0.000 0.000 0.301 86 T C 0.319 174.838 174.700 -0.301 0.000 1.001 86 T CA 0.675 62.626 62.100 -0.249 0.000 1.147 86 T CB 1.357 69.892 68.868 -0.554 0.000 0.931 86 T HN 1.433 nan 8.240 nan 0.000 0.541 87 V N 4.391 124.133 119.914 -0.288 0.000 2.715 87 V HA 0.765 4.885 4.120 -0.000 0.000 0.310 87 V C 0.174 176.094 176.094 -0.290 0.000 1.054 87 V CA -0.487 61.674 62.300 -0.232 0.000 0.928 87 V CB 2.208 33.944 31.823 -0.144 0.000 1.007 87 V HN 1.129 nan 8.190 nan 0.000 0.437 88 T N 3.292 117.709 114.554 -0.229 0.000 2.940 88 T HA 0.572 4.922 4.350 -0.000 0.000 0.288 88 T C -2.210 172.408 174.700 -0.137 0.000 1.045 88 T CA -1.910 60.061 62.100 -0.215 0.000 1.018 88 T CB 1.627 70.399 68.868 -0.160 0.000 1.151 88 T HN 0.400 nan 8.240 nan 0.000 0.529 89 P HA -0.031 nan 4.420 nan 0.000 0.215 89 P C 0.302 177.569 177.300 -0.056 0.000 1.157 89 P CA 1.175 64.228 63.100 -0.080 0.000 0.874 89 P CB 0.165 31.822 31.700 -0.071 0.000 0.790 90 R N -1.005 119.466 120.500 -0.049 0.000 2.711 90 R HA 0.393 4.733 4.340 -0.000 0.000 0.284 90 R C -2.466 173.818 176.300 -0.028 0.000 0.968 90 R CA -2.561 53.520 56.100 -0.032 0.000 0.924 90 R CB 1.028 31.316 30.300 -0.020 0.000 1.162 90 R HN 0.001 nan 8.270 nan 0.000 0.465 91 P HA -0.055 nan 4.420 nan 0.000 0.269 91 P C -1.457 175.841 177.300 -0.002 0.000 1.209 91 P CA 0.133 63.225 63.100 -0.014 0.000 0.776 91 P CB 0.756 32.449 31.700 -0.012 0.000 0.876 92 Q N 2.447 122.252 119.800 0.008 0.000 2.353 92 Q HA 0.418 4.758 4.340 -0.000 0.000 0.275 92 Q C -2.570 173.444 176.000 0.023 0.000 1.029 92 Q CA -1.876 53.938 55.803 0.019 0.000 0.848 92 Q CB 1.848 30.607 28.738 0.035 0.000 1.390 92 Q HN 0.117 nan 8.270 nan 0.000 0.401 93 P HA -0.027 nan 4.420 nan 0.000 0.222 93 P C 0.581 177.890 177.300 0.016 0.000 1.153 93 P CA 1.849 64.958 63.100 0.014 0.000 0.798 93 P CB 0.204 31.910 31.700 0.009 0.000 0.796 94 G N 0.353 109.167 108.800 0.022 0.000 2.660 94 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.247 94 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.247 94 G C -0.635 174.264 174.900 -0.001 0.000 1.328 94 G CA -0.623 44.486 45.100 0.015 0.000 0.884 94 G HN 0.252 nan 8.290 nan 0.000 0.531 95 N N 1.014 119.706 118.700 -0.013 0.000 2.354 95 N HA 0.297 5.037 4.740 -0.000 0.000 0.246 95 N C 0.146 175.652 175.510 -0.007 0.000 1.285 95 N CA -0.202 52.842 53.050 -0.011 0.000 0.925 95 N CB 0.167 38.645 38.487 -0.015 0.000 1.174 95 N HN 0.602 nan 8.380 nan 0.000 0.478 96 D N 0.783 121.184 120.400 0.000 0.000 2.368 96 D HA 0.090 4.730 4.640 -0.000 0.000 0.240 96 D C 0.274 176.574 176.300 0.001 0.000 1.169 96 D CA 0.463 54.464 54.000 0.002 0.000 0.906 96 D CB 0.958 41.763 40.800 0.009 0.000 1.187 96 D HN 0.208 nan 8.370 nan 0.000 0.435 97 K N 1.304 121.699 120.400 -0.008 0.000 2.098 97 K HA 0.397 4.716 4.320 -0.000 0.000 0.258 97 K C -1.932 174.668 176.600 -0.000 0.000 0.973 97 K CA -1.368 54.904 56.287 -0.026 0.000 0.898 97 K CB 0.641 33.116 32.500 -0.042 0.000 1.057 97 K HN 0.329 nan 8.250 nan 0.000 0.447 98 P HA 0.154 nan 4.420 nan 0.000 0.275 98 P C -0.749 176.485 177.300 -0.111 0.000 1.228 98 P CA -0.343 62.683 63.100 -0.124 0.000 0.786 98 P CB 0.839 32.436 31.700 -0.172 0.000 0.927 99 R N 0.286 120.630 120.500 -0.259 0.000 2.541 99 R HA 0.446 4.785 4.340 -0.000 0.000 0.332 99 R C -0.126 176.027 176.300 -0.244 0.000 0.951 99 R CA -0.492 55.535 56.100 -0.122 0.000 1.136 99 R CB 0.097 30.356 30.300 -0.068 0.000 1.449 99 R HN 0.254 nan 8.270 nan 0.000 0.531 100 L N 0.915 121.744 121.223 -0.656 0.000 2.436 100 L HA 0.626 4.966 4.340 -0.000 0.000 0.268 100 L C -1.810 174.515 176.870 -0.909 0.000 0.974 100 L CA -1.014 53.521 54.840 -0.508 0.000 0.826 100 L CB 1.688 43.572 42.059 -0.291 0.000 1.291 100 L HN 0.004 nan 8.230 nan 0.000 0.406 101 F N 2.995 122.912 119.950 -0.055 0.000 2.588 101 F HA 0.657 5.184 4.527 -0.000 0.000 0.310 101 F C 0.088 175.855 175.800 -0.056 0.000 1.082 101 F CA -0.738 57.228 58.000 -0.056 0.000 0.929 101 F CB 1.893 40.868 39.000 -0.042 0.000 1.254 101 F HN 0.248 nan 8.300 nan 0.000 0.455 102 R N 1.495 122.043 120.500 0.080 0.000 2.474 102 R HA 0.703 5.043 4.340 -0.000 0.000 0.295 102 R C -1.407 174.944 176.300 0.085 0.000 0.980 102 R CA -0.983 55.129 56.100 0.020 0.000 0.934 102 R CB 1.451 31.618 30.300 -0.221 0.000 1.101 102 R HN 0.486 nan 8.270 nan 0.000 0.469 103 L N 3.575 124.886 121.223 0.147 0.000 2.581 103 L HA 0.183 4.523 4.340 -0.000 0.000 0.241 103 L C 0.937 177.902 176.870 0.158 0.000 1.265 103 L CA 0.040 54.946 54.840 0.110 0.000 0.954 103 L CB 1.514 43.615 42.059 0.070 0.000 1.269 103 L HN 0.536 nan 8.230 nan 0.000 0.475 104 V N -0.360 119.666 119.914 0.187 0.000 2.324 104 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 104 V C 1.701 177.901 176.094 0.177 0.000 1.060 104 V CA 1.967 64.448 62.300 0.302 0.000 1.042 104 V CB -0.293 31.691 31.823 0.267 0.000 0.650 104 V HN 0.660 nan 8.190 nan 0.000 0.450 105 D N 0.303 120.763 120.400 0.100 0.000 2.264 105 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 105 D C 1.932 178.236 176.300 0.007 0.000 0.966 105 D CA 1.524 55.558 54.000 0.056 0.000 0.864 105 D CB 0.002 40.828 40.800 0.044 0.000 0.933 105 D HN 0.531 nan 8.370 nan 0.000 0.499 106 A N 0.188 122.999 122.820 -0.014 0.000 2.267 106 A HA 0.041 4.361 4.320 -0.000 0.000 0.213 106 A C 0.539 178.023 177.584 -0.167 0.000 1.192 106 A CA -0.043 51.959 52.037 -0.059 0.000 0.851 106 A CB 0.027 19.007 19.000 -0.032 0.000 0.881 106 A HN 0.099 nan 8.150 nan 0.000 0.494 107 E N -0.889 119.137 120.200 -0.289 0.000 2.320 107 E HA -0.182 4.168 4.350 -0.000 0.000 0.234 107 E C 0.458 176.596 176.600 -0.770 0.000 1.183 107 E CA 0.388 56.234 56.400 -0.924 0.000 0.713 107 E CB -1.881 27.395 29.700 -0.707 0.000 1.226 107 E HN 0.731 nan 8.360 nan 0.000 0.382 108 G N -0.204 108.450 108.800 -0.243 0.000 2.818 108 G HA2 0.804 4.763 3.960 -0.000 0.000 0.286 108 G HA3 0.804 4.763 3.960 -0.000 0.000 0.286 108 G C -0.762 174.268 174.900 0.218 0.000 1.364 108 G CA -0.837 44.270 45.100 0.012 0.000 0.938 108 G HN 0.036 nan 8.290 nan 0.000 0.490 109 L N -0.605 120.709 121.223 0.153 0.000 2.424 109 L HA 0.619 4.959 4.340 -0.000 0.000 0.258 109 L C -1.015 175.899 176.870 0.072 0.000 0.995 109 L CA -0.787 54.130 54.840 0.128 0.000 0.821 109 L CB 2.729 44.847 42.059 0.098 0.000 1.383 109 L HN 0.312 nan 8.230 nan 0.000 0.410 110 I N 1.903 122.537 120.570 0.105 0.000 2.498 110 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 110 I C -1.102 175.111 176.117 0.161 0.000 1.032 110 I CA -0.383 60.980 61.300 0.105 0.000 1.073 110 I CB 2.233 40.289 38.000 0.094 0.000 1.251 110 I HN 0.761 nan 8.210 nan 0.000 0.426 111 N N 5.745 124.490 118.700 0.075 0.000 2.416 111 N HA 0.807 5.546 4.740 -0.000 0.000 0.276 111 N C -1.179 174.349 175.510 0.030 0.000 1.261 111 N CA -0.942 52.136 53.050 0.048 0.000 0.790 111 N CB 1.961 40.417 38.487 -0.050 0.000 1.554 111 N HN 0.628 nan 8.380 nan 0.000 0.481 115 F N 0.987 120.924 119.950 -0.022 0.000 2.983 115 F HA -0.169 4.358 4.527 -0.000 0.000 0.288 115 F C 0.807 176.588 175.800 -0.031 0.000 0.980 115 F CA 0.194 58.178 58.000 -0.026 0.000 0.965 115 F CB -2.465 36.519 39.000 -0.027 0.000 0.967 115 F HN 0.638 nan 8.300 nan 0.000 0.800 116 N N 2.425 121.207 118.700 0.137 0.000 2.416 116 N HA 0.258 4.997 4.740 -0.000 0.000 0.265 116 N C 0.064 175.597 175.510 0.038 0.000 1.195 116 N CA 0.195 53.281 53.050 0.061 0.000 0.943 116 N CB 1.070 39.569 38.487 0.020 0.000 1.115 116 N HN 0.658 nan 8.380 nan 0.000 0.481 117 N N 1.562 120.276 118.700 0.023 0.000 2.927 117 N HA 0.121 4.861 4.740 -0.000 0.000 0.248 117 N C -0.607 174.897 175.510 -0.010 0.000 1.443 117 N CA -0.701 52.347 53.050 -0.004 0.000 0.870 117 N CB 0.565 39.032 38.487 -0.033 0.000 1.444 117 N HN 0.111 nan 8.380 nan 0.000 0.519 118 L N 0.179 121.391 121.223 -0.017 0.000 2.611 118 L HA 0.379 4.719 4.340 -0.000 0.000 0.229 118 L C 1.152 178.004 176.870 -0.029 0.000 1.137 118 L CA 0.948 55.778 54.840 -0.018 0.000 0.901 118 L CB -1.429 40.622 42.059 -0.013 0.000 1.098 118 L HN 1.018 nan 8.230 nan 0.000 0.456 119 G N -1.340 107.435 108.800 -0.042 0.000 2.675 119 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 119 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 119 G C 0.501 175.366 174.900 -0.060 0.000 1.215 119 G CA -0.369 44.700 45.100 -0.051 0.000 0.777 119 G HN -0.140 nan 8.290 nan 0.000 0.638 120 V N 0.443 120.317 119.914 -0.065 0.000 2.515 120 V HA -0.067 4.053 4.120 -0.000 0.000 0.250 120 V C 2.334 178.393 176.094 -0.058 0.000 1.058 120 V CA 2.966 65.228 62.300 -0.065 0.000 1.064 120 V CB -0.426 31.361 31.823 -0.061 0.000 0.675 120 V HN 0.753 nan 8.190 nan 0.000 0.461 121 D N 0.101 120.471 120.400 -0.049 0.000 2.117 121 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 121 D C 1.961 178.221 176.300 -0.066 0.000 0.982 121 D CA 1.823 55.792 54.000 -0.051 0.000 0.828 121 D CB -0.387 40.392 40.800 -0.036 0.000 0.967 121 D HN 0.605 nan 8.370 nan 0.000 0.464 122 N N 0.892 119.558 118.700 -0.057 0.000 2.084 122 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 122 N C 1.972 177.438 175.510 -0.074 0.000 1.030 122 N CA 0.728 53.744 53.050 -0.057 0.000 0.849 122 N CB -0.362 38.101 38.487 -0.041 0.000 1.012 122 N HN 0.129 nan 8.380 nan 0.000 0.423 123 L N -0.127 121.052 121.223 -0.074 0.000 2.042 123 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 123 L C 1.940 178.737 176.870 -0.122 0.000 1.076 123 L CA 1.161 55.951 54.840 -0.083 0.000 0.749 123 L CB -0.348 41.665 42.059 -0.077 0.000 0.893 123 L HN 0.079 nan 8.230 nan 0.000 0.432 124 V N 0.045 119.871 119.914 -0.147 0.000 2.332 124 V HA -0.252 3.867 4.120 -0.000 0.000 0.248 124 V C 2.615 178.521 176.094 -0.313 0.000 1.055 124 V CA 1.845 63.988 62.300 -0.261 0.000 1.038 124 V CB -0.631 31.038 31.823 -0.256 0.000 0.651 124 V HN 0.495 nan 8.190 nan 0.000 0.450 125 E N 0.110 120.187 120.200 -0.205 0.000 2.106 125 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 125 E C 2.110 178.618 176.600 -0.154 0.000 0.984 125 E CA 0.868 57.163 56.400 -0.175 0.000 0.806 125 E CB -0.492 29.141 29.700 -0.112 0.000 0.750 125 E HN 0.582 nan 8.360 nan 0.000 0.458 126 N N 0.536 119.159 118.700 -0.128 0.000 2.084 126 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 126 N C 2.047 177.481 175.510 -0.126 0.000 1.030 126 N CA 0.862 53.849 53.050 -0.105 0.000 0.849 126 N CB -0.398 38.043 38.487 -0.076 0.000 1.012 126 N HN 0.005 nan 8.380 nan 0.000 0.423 127 V N 1.778 121.605 119.914 -0.145 0.000 2.332 127 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 127 V C 2.178 178.186 176.094 -0.143 0.000 1.055 127 V CA 1.487 63.709 62.300 -0.131 0.000 1.038 127 V CB -0.398 31.349 31.823 -0.126 0.000 0.651 127 V HN 0.316 nan 8.190 nan 0.000 0.450 128 K N 0.021 120.294 120.400 -0.212 0.000 2.152 128 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 128 K C 2.018 178.536 176.600 -0.136 0.000 1.048 128 K CA 1.472 57.661 56.287 -0.163 0.000 0.933 128 K CB -0.172 32.209 32.500 -0.198 0.000 0.721 128 K HN 0.426 nan 8.250 nan 0.000 0.447 129 K N 0.130 120.433 120.400 -0.162 0.000 2.459 129 K HA 0.110 4.430 4.320 -0.000 0.000 0.193 129 K C 0.333 176.715 176.600 -0.363 0.000 1.030 129 K CA -0.074 56.090 56.287 -0.206 0.000 1.026 129 K CB 0.585 33.002 32.500 -0.138 0.000 0.809 129 K HN 0.075 nan 8.250 nan 0.000 0.504 130 A N 0.772 123.423 122.820 -0.282 0.000 2.322 130 A HA 0.159 4.479 4.320 -0.000 0.000 0.269 130 A C -0.061 177.317 177.584 -0.343 0.000 1.094 130 A CA -0.291 51.589 52.037 -0.262 0.000 0.807 130 A CB 0.201 19.147 19.000 -0.091 0.000 1.047 130 A HN 0.275 nan 8.150 nan 0.000 0.487 131 H N 0.347 119.453 119.070 0.059 0.000 2.784 131 H HA 0.075 4.631 4.556 -0.000 0.000 0.273 131 H C -0.629 174.760 175.328 0.103 0.000 1.112 131 H CA -0.318 55.766 56.048 0.059 0.000 1.162 131 H CB -0.193 29.590 29.762 0.035 0.000 1.586 131 H HN 0.700 nan 8.280 nan 0.000 0.548 132 Y N 4.516 124.850 120.300 0.057 0.000 2.904 132 Y HA -0.118 4.432 4.550 -0.000 0.000 0.336 132 Y C 1.320 177.234 175.900 0.023 0.000 1.263 132 Y CA -0.153 57.967 58.100 0.033 0.000 1.547 132 Y CB 0.697 39.159 38.460 0.003 0.000 1.272 132 Y HN 0.189 nan 8.280 nan 0.000 0.596 133 D N 2.502 122.684 120.400 -0.363 0.000 2.349 133 D HA 0.132 4.772 4.640 -0.000 0.000 0.214 133 D C 0.915 176.814 176.300 -0.668 0.000 1.063 133 D CA 0.472 54.235 54.000 -0.395 0.000 0.847 133 D CB -0.257 40.438 40.800 -0.176 0.000 0.933 133 D HN 0.613 nan 8.370 nan 0.000 0.513 134 G N 0.422 108.301 108.800 -1.536 0.000 2.525 134 G HA2 0.403 4.363 3.960 -0.000 0.000 0.287 134 G HA3 0.403 4.363 3.960 -0.000 0.000 0.287 134 G C -0.395 174.118 174.900 -0.646 0.000 1.350 134 G CA -0.544 43.949 45.100 -1.011 0.000 1.039 134 G HN 0.046 nan 8.290 nan 0.000 0.513 135 V N 0.351 120.106 119.914 -0.265 0.000 2.530 135 V HA 0.258 4.378 4.120 -0.000 0.000 0.282 135 V C -0.072 176.060 176.094 0.063 0.000 1.048 135 V CA -0.349 61.826 62.300 -0.208 0.000 0.997 135 V CB 1.086 32.584 31.823 -0.542 0.000 0.987 135 V HN 0.490 nan 8.190 nan 0.000 0.477 136 L N 5.560 126.776 121.223 -0.011 0.000 2.272 136 L HA 0.812 5.151 4.340 -0.000 0.000 0.289 136 L C 0.434 177.127 176.870 -0.295 0.000 1.032 136 L CA 0.330 55.159 54.840 -0.018 0.000 0.810 136 L CB 1.092 43.163 42.059 0.019 0.000 1.205 136 L HN 0.659 nan 8.230 nan 0.000 0.422 137 G N 6.051 114.577 108.800 -0.456 0.000 2.379 137 G HA2 0.616 4.576 3.960 -0.000 0.000 0.327 137 G HA3 0.616 4.576 3.960 -0.000 0.000 0.327 137 G C -0.927 173.678 174.900 -0.491 0.000 1.145 137 G CA -0.509 43.960 45.100 -1.053 0.000 0.905 137 G HN 0.598 nan 8.290 nan 0.000 0.466 138 I N 2.449 122.779 120.570 -0.401 0.000 2.382 138 I HA 0.213 4.383 4.170 -0.000 0.000 0.286 138 I C -0.472 175.574 176.117 -0.119 0.000 1.002 138 I CA -0.924 60.260 61.300 -0.193 0.000 1.135 138 I CB 1.775 39.693 38.000 -0.137 0.000 1.288 138 I HN 0.347 nan 8.210 nan 0.000 0.448 139 N N 8.538 127.189 118.700 -0.081 0.000 2.426 139 N HA 0.511 5.251 4.740 -0.000 0.000 0.275 139 N C -0.989 174.472 175.510 -0.082 0.000 1.019 139 N CA -0.295 52.735 53.050 -0.033 0.000 0.941 139 N CB 1.361 39.844 38.487 -0.005 0.000 1.123 139 N HN 0.619 nan 8.380 nan 0.000 0.486 140 I N -0.278 120.259 120.570 -0.054 0.000 2.785 140 I HA 0.907 5.077 4.170 -0.000 0.000 0.302 140 I C 0.191 176.189 176.117 -0.197 0.000 1.069 140 I CA -0.923 60.292 61.300 -0.142 0.000 1.045 140 I CB 2.244 40.199 38.000 -0.076 0.000 1.236 140 I HN 0.440 nan 8.210 nan 0.000 0.429 141 G N 2.633 111.146 108.800 -0.479 0.000 2.721 141 G HA2 0.376 4.336 3.960 -0.000 0.000 0.296 141 G HA3 0.376 4.336 3.960 -0.000 0.000 0.296 141 G C -1.984 172.531 174.900 -0.642 0.000 1.383 141 G CA -0.987 43.762 45.100 -0.585 0.000 0.788 141 G HN 0.835 nan 8.290 nan 0.000 0.500 142 K N 0.684 120.876 120.400 -0.347 0.000 2.205 142 K HA 0.193 4.513 4.320 -0.000 0.000 0.279 142 K C -0.079 176.534 176.600 0.022 0.000 1.027 142 K CA -0.566 55.613 56.287 -0.179 0.000 0.932 142 K CB 0.432 32.938 32.500 0.010 0.000 1.032 142 K HN 0.435 nan 8.250 nan 0.000 0.466 143 N N 3.088 121.775 118.700 -0.023 0.000 2.479 143 N HA -0.066 4.674 4.740 -0.000 0.000 0.257 143 N C 0.765 176.314 175.510 0.065 0.000 1.232 143 N CA 0.270 53.338 53.050 0.030 0.000 0.920 143 N CB 1.250 39.735 38.487 -0.005 0.000 1.105 143 N HN 0.635 nan 8.380 nan 0.000 0.444 144 K N 1.398 121.843 120.400 0.074 0.000 2.032 144 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 144 K C 0.253 176.872 176.600 0.033 0.000 1.048 144 K CA 1.534 57.851 56.287 0.051 0.000 0.927 144 K CB 0.119 32.640 32.500 0.035 0.000 0.712 144 K HN 0.444 nan 8.250 nan 0.000 0.441 145 D N 0.533 120.948 120.400 0.025 0.000 2.348 145 D HA -0.048 4.592 4.640 -0.000 0.000 0.216 145 D C 0.006 176.318 176.300 0.020 0.000 0.970 145 D CA 0.649 54.660 54.000 0.019 0.000 0.889 145 D CB -0.127 40.681 40.800 0.013 0.000 0.912 145 D HN 0.163 nan 8.370 nan 0.000 0.524 146 T N 3.075 117.643 114.554 0.023 0.000 2.799 146 T HA 0.170 4.520 4.350 -0.000 0.000 0.296 146 T C -2.415 172.306 174.700 0.035 0.000 0.947 146 T CA -1.141 60.973 62.100 0.025 0.000 1.141 146 T CB 1.180 70.060 68.868 0.020 0.000 0.891 146 T HN -0.093 nan 8.240 nan 0.000 0.533 147 P HA 0.010 nan 4.420 nan 0.000 0.261 147 P C 1.196 178.527 177.300 0.051 0.000 1.203 147 P CA -0.021 63.101 63.100 0.036 0.000 0.767 147 P CB 0.439 32.157 31.700 0.030 0.000 0.785 148 V N 4.643 124.592 119.914 0.057 0.000 2.511 148 V HA -0.292 3.827 4.120 -0.000 0.000 0.257 148 V C 1.527 177.667 176.094 0.077 0.000 1.088 148 V CA 2.046 64.393 62.300 0.078 0.000 1.098 148 V CB -0.632 31.235 31.823 0.073 0.000 0.674 148 V HN 0.551 nan 8.190 nan 0.000 0.470 149 E N -0.818 119.416 120.200 0.057 0.000 2.482 149 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 149 E C 1.443 178.073 176.600 0.051 0.000 1.047 149 E CA 0.590 57.019 56.400 0.050 0.000 0.869 149 E CB 0.065 29.787 29.700 0.037 0.000 0.836 149 E HN 0.711 nan 8.360 nan 0.000 0.520 150 Q N -0.636 119.199 119.800 0.057 0.000 2.135 150 Q HA 0.157 4.497 4.340 -0.000 0.000 0.222 150 Q C 1.513 177.561 176.000 0.079 0.000 0.808 150 Q CA -0.120 55.717 55.803 0.056 0.000 1.049 150 Q CB 1.201 29.963 28.738 0.041 0.000 1.168 150 Q HN 0.230 nan 8.270 nan 0.000 0.483 151 G N 2.001 110.868 108.800 0.112 0.000 2.448 151 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 151 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 151 G C 1.377 176.445 174.900 0.280 0.000 1.127 151 G CA 1.108 46.313 45.100 0.177 0.000 0.766 151 G HN 0.418 nan 8.290 nan 0.000 0.552 152 K N 0.564 121.098 120.400 0.223 0.000 2.160 152 K HA -0.153 4.166 4.320 -0.000 0.000 0.206 152 K C 1.521 178.244 176.600 0.205 0.000 1.047 152 K CA 1.784 58.205 56.287 0.223 0.000 0.930 152 K CB -0.280 32.268 32.500 0.080 0.000 0.720 152 K HN 0.127 nan 8.250 nan 0.000 0.450 153 D N 1.426 121.899 120.400 0.122 0.000 2.178 153 D HA -0.133 4.507 4.640 -0.000 0.000 0.202 153 D C 1.412 177.743 176.300 0.052 0.000 0.974 153 D CA 1.067 55.112 54.000 0.074 0.000 0.841 153 D CB -0.298 40.528 40.800 0.043 0.000 0.953 153 D HN 0.308 nan 8.370 nan 0.000 0.478 154 D N -0.135 120.277 120.400 0.020 0.000 2.144 154 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 154 D C 1.963 178.175 176.300 -0.147 0.000 0.984 154 D CA 0.734 54.675 54.000 -0.100 0.000 0.834 154 D CB -0.324 40.356 40.800 -0.199 0.000 0.955 154 D HN 0.343 nan 8.370 nan 0.000 0.465 155 Y N 0.723 121.021 120.300 -0.004 0.000 2.200 155 Y HA -0.045 4.504 4.550 -0.000 0.000 0.290 155 Y C 2.463 178.361 175.900 -0.004 0.000 1.137 155 Y CA 0.617 58.712 58.100 -0.008 0.000 1.163 155 Y CB -0.387 38.071 38.460 -0.004 0.000 0.988 155 Y HN -0.064 nan 8.280 nan 0.000 0.518 156 L N -0.610 120.706 121.223 0.155 0.000 2.056 156 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 156 L C 2.190 179.090 176.870 0.049 0.000 1.078 156 L CA 1.260 56.151 54.840 0.085 0.000 0.749 156 L CB -0.673 41.424 42.059 0.063 0.000 0.901 156 L HN 0.263 nan 8.230 nan 0.000 0.433 157 I N -0.501 120.086 120.570 0.029 0.000 2.163 157 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 157 I C 1.757 177.879 176.117 0.008 0.000 1.085 157 I CA 0.529 61.835 61.300 0.010 0.000 1.347 157 I CB -0.236 37.759 38.000 -0.009 0.000 1.044 157 I HN 0.324 nan 8.210 nan 0.000 0.408 161 K N 1.307 121.758 120.400 0.086 0.000 2.243 161 K HA 0.130 4.450 4.320 -0.000 0.000 0.201 161 K C 2.186 178.888 176.600 0.170 0.000 1.051 161 K CA 1.377 57.731 56.287 0.112 0.000 0.970 161 K CB 0.298 32.836 32.500 0.063 0.000 0.755 161 K HN 0.291 nan 8.250 nan 0.000 0.465 162 I N -3.184 117.465 120.570 0.132 0.000 3.854 162 I HA 0.019 4.189 4.170 -0.000 0.000 0.312 162 I C 1.871 178.032 176.117 0.075 0.000 1.273 162 I CA 0.063 61.456 61.300 0.154 0.000 1.298 162 I CB -0.272 37.760 38.000 0.054 0.000 1.071 162 I HN -0.067 nan 8.210 nan 0.000 0.428 163 Y N 3.111 123.335 120.300 -0.127 0.000 2.096 163 Y HA -0.368 4.182 4.550 -0.000 0.000 0.278 163 Y C 2.623 178.270 175.900 -0.422 0.000 1.192 163 Y CA 2.586 60.524 58.100 -0.270 0.000 1.143 163 Y CB -0.169 38.081 38.460 -0.349 0.000 0.963 163 Y HN 0.321 nan 8.280 nan 0.000 0.505 164 A N -2.040 120.493 122.820 -0.477 0.000 2.206 164 A HA -0.056 4.264 4.320 -0.000 0.000 0.211 164 A C 0.847 177.919 177.584 -0.854 0.000 1.158 164 A CA 1.030 52.627 52.037 -0.734 0.000 0.761 164 A CB -0.849 17.641 19.000 -0.851 0.000 0.801 164 A HN 0.680 nan 8.150 nan 0.000 0.473 165 Y N -1.709 118.505 120.300 -0.143 0.000 2.588 165 Y HA 0.560 5.110 4.550 -0.000 0.000 0.247 165 Y C 0.907 176.720 175.900 -0.146 0.000 1.157 165 Y CA -0.196 57.834 58.100 -0.116 0.000 1.215 165 Y CB 0.163 38.573 38.460 -0.083 0.000 1.245 165 Y HN 0.245 nan 8.280 nan 0.000 0.534 166 A N 0.182 122.931 122.820 -0.119 0.000 2.324 166 A HA 0.669 4.989 4.320 -0.000 0.000 0.330 166 A C 1.386 178.848 177.584 -0.203 0.000 1.165 166 A CA 0.082 52.020 52.037 -0.165 0.000 0.813 166 A CB 0.744 19.629 19.000 -0.192 0.000 1.197 166 A HN 0.397 nan 8.150 nan 0.000 0.484 167 G N 0.241 108.927 108.800 -0.191 0.000 2.394 167 G HA2 0.289 4.249 3.960 -0.000 0.000 0.214 167 G HA3 0.289 4.249 3.960 -0.000 0.000 0.214 167 G C 0.310 175.183 174.900 -0.046 0.000 1.176 167 G CA 1.600 46.618 45.100 -0.137 0.000 0.786 167 G HN 1.175 nan 8.290 nan 0.000 0.533 168 Y N -1.889 118.362 120.300 -0.081 0.000 2.625 168 Y HA 0.742 5.292 4.550 -0.000 0.000 0.338 168 Y C -1.192 174.678 175.900 -0.049 0.000 1.123 168 Y CA -2.366 55.699 58.100 -0.058 0.000 1.046 168 Y CB 0.940 39.422 38.460 0.036 0.000 1.299 168 Y HN -0.059 nan 8.280 nan 0.000 0.464 169 I N 2.537 123.189 120.570 0.137 0.000 2.441 169 I HA 0.742 4.911 4.170 -0.000 0.000 0.295 169 I C -0.490 175.753 176.117 0.210 0.000 0.994 169 I CA -1.219 60.118 61.300 0.062 0.000 1.144 169 I CB 1.927 39.943 38.000 0.026 0.000 1.314 169 I HN 0.886 nan 8.210 nan 0.000 0.445 170 A N 7.527 130.441 122.820 0.157 0.000 2.287 170 A HA 0.670 4.990 4.320 -0.000 0.000 0.317 170 A C -0.545 177.118 177.584 0.132 0.000 1.220 170 A CA -0.519 51.635 52.037 0.194 0.000 0.835 170 A CB 0.530 19.670 19.000 0.235 0.000 1.180 170 A HN 0.522 nan 8.150 nan 0.000 0.500 171 I N 3.219 123.859 120.570 0.117 0.000 2.301 171 I HA 0.127 4.297 4.170 -0.000 0.000 0.292 171 I C 0.092 176.289 176.117 0.134 0.000 1.046 171 I CA -0.318 61.055 61.300 0.121 0.000 1.282 171 I CB 0.459 38.453 38.000 -0.010 0.000 1.409 171 I HN 0.636 nan 8.210 nan 0.000 0.484 172 N N 8.244 127.087 118.700 0.237 0.000 2.469 172 N HA 0.257 4.997 4.740 -0.000 0.000 0.239 172 N C 0.223 175.914 175.510 0.301 0.000 1.053 172 N CA -0.280 52.911 53.050 0.234 0.000 0.937 172 N CB 0.472 39.093 38.487 0.222 0.000 1.163 172 N HN 0.606 nan 8.380 nan 0.000 0.509 173 I N 0.563 121.230 120.570 0.162 0.000 3.658 173 I HA 0.297 4.467 4.170 -0.000 0.000 0.328 173 I C 0.238 176.404 176.117 0.082 0.000 1.567 173 I CA -0.308 61.067 61.300 0.125 0.000 1.078 173 I CB 0.130 38.121 38.000 -0.016 0.000 1.267 173 I HN 0.263 nan 8.210 nan 0.000 0.495 174 S N -1.170 114.594 115.700 0.107 0.000 2.666 174 S HA 0.175 4.645 4.470 -0.000 0.000 0.239 174 S C 0.736 175.373 174.600 0.061 0.000 1.031 174 S CA -0.229 58.008 58.200 0.062 0.000 1.015 174 S CB 0.007 63.232 63.200 0.042 0.000 0.981 174 S HN 0.396 nan 8.310 nan 0.000 0.547 175 S N 3.884 119.636 115.700 0.086 0.000 2.549 175 S HA 0.257 4.727 4.470 -0.000 0.000 0.286 175 S C -1.506 173.055 174.600 -0.065 0.000 1.314 175 S CA -0.814 57.379 58.200 -0.012 0.000 1.062 175 S CB 0.864 63.968 63.200 -0.159 0.000 0.865 175 S HN 0.302 nan 8.310 nan 0.000 0.498 176 P HA 0.183 nan 4.420 nan 0.000 0.261 176 P C -0.117 177.125 177.300 -0.097 0.000 1.268 176 P CA 0.041 63.106 63.100 -0.058 0.000 0.833 176 P CB 0.139 31.820 31.700 -0.032 0.000 1.231 177 N N -0.185 118.411 118.700 -0.174 0.000 2.270 177 N HA 0.068 4.808 4.740 -0.000 0.000 0.198 177 N C -0.131 175.236 175.510 -0.238 0.000 1.117 177 N CA 0.455 53.391 53.050 -0.190 0.000 0.845 177 N CB 0.447 38.816 38.487 -0.198 0.000 0.980 177 N HN 0.030 nan 8.380 nan 0.000 0.486 178 T N 2.338 116.742 114.554 -0.250 0.000 2.864 178 T HA 0.317 4.667 4.350 -0.000 0.000 0.299 178 T C -2.684 171.968 174.700 -0.081 0.000 1.011 178 T CA -1.309 60.674 62.100 -0.195 0.000 0.975 178 T CB 2.376 71.079 68.868 -0.275 0.000 0.962 178 T HN -0.140 nan 8.240 nan 0.000 0.448 179 P HA 0.135 nan 4.420 nan 0.000 0.259 179 P C 1.161 178.467 177.300 0.010 0.000 1.163 179 P CA 1.182 64.273 63.100 -0.015 0.000 0.760 179 P CB 0.138 31.832 31.700 -0.010 0.000 0.762 180 G N 2.591 111.403 108.800 0.021 0.000 2.212 180 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.266 180 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.266 180 G C 0.825 175.767 174.900 0.070 0.000 0.978 180 G CA 0.365 45.492 45.100 0.045 0.000 0.632 180 G HN 0.558 nan 8.290 nan 0.000 0.537 181 L N 0.551 121.812 121.223 0.064 0.000 2.079 181 L HA 0.092 4.432 4.340 -0.000 0.000 0.210 181 L C 2.721 179.653 176.870 0.103 0.000 1.081 181 L CA 2.776 57.676 54.840 0.100 0.000 0.752 181 L CB -0.327 41.786 42.059 0.090 0.000 0.896 181 L HN 0.434 nan 8.230 nan 0.000 0.433 182 R N -1.350 119.206 120.500 0.094 0.000 2.236 182 R HA -0.055 4.285 4.340 -0.000 0.000 0.208 182 R C 2.024 178.441 176.300 0.194 0.000 1.036 182 R CA 1.196 57.363 56.100 0.111 0.000 1.001 182 R CB -0.477 29.899 30.300 0.126 0.000 0.896 182 R HN 0.616 nan 8.270 nan 0.000 0.464 183 T N -0.826 113.852 114.554 0.208 0.000 2.929 183 T HA -0.054 4.296 4.350 -0.000 0.000 0.271 183 T C 1.784 176.618 174.700 0.224 0.000 1.085 183 T CA 0.749 63.020 62.100 0.285 0.000 1.125 183 T CB -0.181 68.775 68.868 0.148 0.000 0.874 183 T HN 0.166 nan 8.240 nan 0.000 0.494 184 L N 1.437 122.722 121.223 0.104 0.000 2.549 184 L HA -0.018 4.322 4.340 -0.000 0.000 0.229 184 L C 2.818 179.655 176.870 -0.054 0.000 1.158 184 L CA 1.057 55.913 54.840 0.027 0.000 0.842 184 L CB -0.675 41.387 42.059 0.005 0.000 0.952 184 L HN 0.594 nan 8.230 nan 0.000 0.452 185 Q N -1.085 118.627 119.800 -0.146 0.000 2.319 185 Q HA 0.035 4.375 4.340 -0.000 0.000 0.202 185 Q C -0.443 175.300 176.000 -0.428 0.000 0.896 185 Q CA -0.080 55.528 55.803 -0.324 0.000 0.942 185 Q CB 0.186 28.673 28.738 -0.418 0.000 1.083 185 Q HN 0.333 nan 8.270 nan 0.000 0.510 186 Y N 0.207 120.506 120.300 -0.002 0.000 2.409 186 Y HA 0.540 5.090 4.550 -0.000 0.000 0.339 186 Y C 1.306 177.208 175.900 0.003 0.000 1.033 186 Y CA -0.009 58.093 58.100 0.002 0.000 1.094 186 Y CB 1.600 40.062 38.460 0.004 0.000 1.210 186 Y HN 0.236 nan 8.280 nan 0.000 0.456 187 G N 1.823 110.724 108.800 0.168 0.000 2.594 187 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.297 187 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.297 187 G C 0.947 175.887 174.900 0.067 0.000 1.273 187 G CA 0.819 45.980 45.100 0.102 0.000 0.974 187 G HN 0.765 nan 8.290 nan 0.000 0.552 188 E N 0.430 120.664 120.200 0.057 0.000 2.204 188 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 188 E C 2.958 179.573 176.600 0.025 0.000 0.990 188 E CA 1.163 57.588 56.400 0.042 0.000 0.821 188 E CB -0.277 29.446 29.700 0.037 0.000 0.750 188 E HN 0.683 nan 8.360 nan 0.000 0.477 189 A N 0.962 123.802 122.820 0.033 0.000 1.972 189 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 189 A C 2.105 179.678 177.584 -0.019 0.000 1.169 189 A CA 0.938 52.986 52.037 0.019 0.000 0.635 189 A CB -0.317 18.711 19.000 0.047 0.000 0.810 189 A HN 0.237 nan 8.150 nan 0.000 0.446 190 L N -0.201 121.010 121.223 -0.021 0.000 2.095 190 L HA -0.056 4.284 4.340 -0.000 0.000 0.204 190 L C 1.623 178.418 176.870 -0.125 0.000 1.080 190 L CA 2.239 57.033 54.840 -0.076 0.000 0.759 190 L CB -0.589 41.431 42.059 -0.065 0.000 0.914 190 L HN 0.302 nan 8.230 nan 0.000 0.439 191 D N 0.052 120.409 120.400 -0.070 0.000 2.123 191 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 191 D C 1.647 177.840 176.300 -0.178 0.000 0.992 191 D CA 1.624 55.563 54.000 -0.103 0.000 0.833 191 D CB -0.161 40.697 40.800 0.097 0.000 0.954 191 D HN 0.432 nan 8.370 nan 0.000 0.455 192 D N 0.650 121.002 120.400 -0.081 0.000 2.144 192 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 192 D C 2.228 178.465 176.300 -0.104 0.000 0.978 192 D CA 0.093 54.055 54.000 -0.064 0.000 0.833 192 D CB -0.282 40.505 40.800 -0.022 0.000 0.961 192 D HN 0.190 nan 8.370 nan 0.000 0.470 193 L N 0.528 121.672 121.223 -0.133 0.000 2.027 193 L HA -0.119 4.220 4.340 -0.000 0.000 0.206 193 L C 2.306 179.057 176.870 -0.199 0.000 1.074 193 L CA 0.987 55.731 54.840 -0.159 0.000 0.745 193 L CB -0.247 41.694 42.059 -0.198 0.000 0.898 193 L HN 0.055 nan 8.230 nan 0.000 0.433 194 L N -0.934 120.116 121.223 -0.289 0.000 2.083 194 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 194 L C 2.472 179.174 176.870 -0.279 0.000 1.083 194 L CA 1.450 56.087 54.840 -0.338 0.000 0.752 194 L CB -0.955 40.763 42.059 -0.568 0.000 0.899 194 L HN 0.274 nan 8.230 nan 0.000 0.433 195 T N 0.088 114.468 114.554 -0.291 0.000 2.746 195 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 195 T C 2.050 176.732 174.700 -0.030 0.000 1.039 195 T CA 1.398 63.454 62.100 -0.073 0.000 1.142 195 T CB -0.167 68.696 68.868 -0.009 0.000 0.866 195 T HN 0.450 nan 8.240 nan 0.000 0.444 196 A N 0.953 123.743 122.820 -0.050 0.000 1.898 196 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 196 A C 2.291 179.865 177.584 -0.016 0.000 1.181 196 A CA 1.058 53.082 52.037 -0.022 0.000 0.620 196 A CB -0.724 18.265 19.000 -0.018 0.000 0.819 196 A HN 0.503 nan 8.150 nan 0.000 0.442 197 I N -0.642 119.906 120.570 -0.037 0.000 2.226 197 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 197 I C 2.301 178.420 176.117 0.003 0.000 1.100 197 I CA 1.163 62.452 61.300 -0.019 0.000 1.374 197 I CB -0.138 37.831 38.000 -0.051 0.000 1.057 197 I HN 0.166 nan 8.210 nan 0.000 0.413 198 K N 0.422 120.827 120.400 0.009 0.000 2.155 198 K HA -0.138 4.182 4.320 -0.000 0.000 0.203 198 K C 1.747 178.373 176.600 0.044 0.000 1.052 198 K CA 0.962 57.276 56.287 0.046 0.000 0.948 198 K CB -0.719 31.831 32.500 0.083 0.000 0.728 198 K HN 0.412 nan 8.250 nan 0.000 0.448 199 N N 1.508 120.226 118.700 0.029 0.000 2.216 199 N HA -0.173 4.567 4.740 -0.000 0.000 0.183 199 N C 1.740 177.250 175.510 0.000 0.000 1.017 199 N CA 1.122 54.184 53.050 0.021 0.000 0.861 199 N CB 0.167 38.664 38.487 0.017 0.000 0.986 199 N HN 0.052 nan 8.380 nan 0.000 0.428 200 K N 1.346 121.743 120.400 -0.005 0.000 2.097 200 K HA -0.125 4.194 4.320 -0.000 0.000 0.205 200 K C 2.214 178.777 176.600 -0.062 0.000 1.050 200 K CA 1.158 57.429 56.287 -0.027 0.000 0.938 200 K CB -0.249 32.247 32.500 -0.006 0.000 0.718 200 K HN 0.202 nan 8.250 nan 0.000 0.442 201 Q N 0.205 119.992 119.800 -0.022 0.000 2.084 201 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 201 Q C 1.784 177.760 176.000 -0.040 0.000 0.978 201 Q CA 1.965 57.758 55.803 -0.018 0.000 0.844 201 Q CB -0.242 28.506 28.738 0.016 0.000 0.898 201 Q HN 0.372 nan 8.270 nan 0.000 0.426 202 N N 0.583 119.288 118.700 0.007 0.000 2.084 202 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 202 N C 1.226 176.716 175.510 -0.032 0.000 1.030 202 N CA 1.941 55.008 53.050 0.029 0.000 0.849 202 N CB -0.140 38.373 38.487 0.044 0.000 1.012 202 N HN 0.273 nan 8.380 nan 0.000 0.423 203 D N 0.139 120.499 120.400 -0.068 0.000 2.097 203 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 203 D C 2.019 178.213 176.300 -0.178 0.000 0.989 203 D CA 0.757 54.697 54.000 -0.099 0.000 0.827 203 D CB -0.396 40.353 40.800 -0.086 0.000 0.966 203 D HN 0.324 nan 8.370 nan 0.000 0.456 204 L N 0.640 121.688 121.223 -0.292 0.000 2.127 204 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 204 L C 2.631 179.217 176.870 -0.474 0.000 1.089 204 L CA 1.012 55.532 54.840 -0.532 0.000 0.757 204 L CB -0.389 40.970 42.059 -1.167 0.000 0.899 204 L HN 0.086 nan 8.230 nan 0.000 0.434 205 Q N 0.615 120.260 119.800 -0.260 0.000 2.119 205 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 205 Q C 1.313 177.290 176.000 -0.038 0.000 0.972 205 Q CA 1.077 56.895 55.803 0.024 0.000 0.847 205 Q CB 0.082 28.923 28.738 0.171 0.000 0.903 205 Q HN 0.479 nan 8.270 nan 0.000 0.433 209 H N 0.956 120.105 119.070 0.132 0.000 2.770 209 H HA -0.152 4.404 4.556 -0.000 0.000 0.309 209 H C 0.274 175.687 175.328 0.142 0.000 1.206 209 H CA 1.603 57.716 56.048 0.108 0.000 1.147 209 H CB -1.267 28.532 29.762 0.063 0.000 1.422 209 H HN 0.649 nan 8.280 nan 0.000 0.420 210 K N -1.488 119.070 120.400 0.264 0.000 2.610 210 K HA 0.427 4.747 4.320 -0.000 0.000 0.278 210 K C -1.716 175.076 176.600 0.320 0.000 0.964 210 K CA -1.028 55.406 56.287 0.245 0.000 0.859 210 K CB 1.620 34.219 32.500 0.164 0.000 1.434 210 K HN -0.019 nan 8.250 nan 0.000 0.410 211 Y N 2.081 122.455 120.300 0.123 0.000 2.353 211 Y HA 0.429 4.979 4.550 -0.000 0.000 0.340 211 Y C -1.141 174.763 175.900 0.006 0.000 0.972 211 Y CA -0.501 57.674 58.100 0.125 0.000 1.157 211 Y CB 1.378 39.891 38.460 0.088 0.000 1.157 211 Y HN 0.396 nan 8.280 nan 0.000 0.495 212 V N 9.661 129.328 119.914 -0.412 0.000 2.347 212 V HA 0.331 4.451 4.120 -0.000 0.000 0.280 212 V C -2.022 173.801 176.094 -0.453 0.000 1.021 212 V CA -2.010 59.995 62.300 -0.491 0.000 0.847 212 V CB 1.094 32.337 31.823 -0.968 0.000 0.990 212 V HN 0.704 nan 8.190 nan 0.000 0.444 213 P HA 0.271 nan 4.420 nan 0.000 0.269 213 P C -0.756 176.544 177.300 0.001 0.000 1.215 213 P CA 0.047 63.117 63.100 -0.050 0.000 0.780 213 P CB 1.331 33.113 31.700 0.136 0.000 0.898 214 I N 0.890 121.474 120.570 0.025 0.000 2.465 214 I HA 0.558 4.728 4.170 -0.000 0.000 0.291 214 I C -0.063 176.093 176.117 0.064 0.000 1.014 214 I CA -0.950 60.385 61.300 0.060 0.000 1.093 214 I CB 2.107 40.125 38.000 0.030 0.000 1.267 214 I HN 0.339 nan 8.210 nan 0.000 0.431 215 A N 5.819 128.692 122.820 0.088 0.000 2.365 215 A HA 0.824 5.144 4.320 -0.000 0.000 0.318 215 A C -1.008 176.607 177.584 0.051 0.000 1.091 215 A CA -0.544 51.518 52.037 0.041 0.000 0.763 215 A CB 1.675 20.665 19.000 -0.017 0.000 1.248 215 A HN 0.409 nan 8.150 nan 0.000 0.442 216 V N 2.192 122.117 119.914 0.018 0.000 2.435 216 V HA 0.374 4.494 4.120 -0.000 0.000 0.290 216 V C 0.218 176.320 176.094 0.013 0.000 1.030 216 V CA -0.575 61.729 62.300 0.007 0.000 0.881 216 V CB 1.590 33.397 31.823 -0.027 0.000 0.983 216 V HN 0.878 nan 8.190 nan 0.000 0.445 217 K N 5.936 126.356 120.400 0.032 0.000 2.264 217 K HA 0.553 4.872 4.320 -0.000 0.000 0.277 217 K C -0.291 176.322 176.600 0.021 0.000 1.067 217 K CA -0.445 55.866 56.287 0.040 0.000 0.900 217 K CB 0.686 33.233 32.500 0.078 0.000 1.124 217 K HN 0.763 nan 8.250 nan 0.000 0.469 218 I N 0.565 121.136 120.570 0.001 0.000 2.918 218 I HA 0.623 4.793 4.170 -0.000 0.000 0.316 218 I C -0.060 176.053 176.117 -0.006 0.000 1.001 218 I CA -1.015 60.272 61.300 -0.022 0.000 1.142 218 I CB 1.671 39.645 38.000 -0.044 0.000 1.356 218 I HN 0.513 nan 8.210 nan 0.000 0.524 219 A N 3.370 126.179 122.820 -0.018 0.000 2.271 219 A HA 0.625 4.945 4.320 -0.000 0.000 0.288 219 A C -1.856 175.730 177.584 0.004 0.000 1.094 219 A CA -1.505 50.533 52.037 0.002 0.000 0.828 219 A CB -0.013 18.992 19.000 0.009 0.000 1.091 219 A HN 0.764 nan 8.150 nan 0.000 0.493 220 P HA 0.080 nan 4.420 nan 0.000 0.261 220 P C -0.387 176.925 177.300 0.021 0.000 1.268 220 P CA 0.471 63.580 63.100 0.015 0.000 0.833 220 P CB 0.344 32.053 31.700 0.015 0.000 1.231 221 D N 0.526 120.944 120.400 0.030 0.000 2.706 221 D HA 0.199 4.839 4.640 -0.000 0.000 0.236 221 D C 0.448 176.789 176.300 0.068 0.000 1.231 221 D CA 0.115 54.140 54.000 0.043 0.000 0.828 221 D CB 0.078 40.905 40.800 0.044 0.000 1.015 221 D HN 0.256 nan 8.370 nan 0.000 0.484 222 L N 0.608 121.866 121.223 0.058 0.000 2.334 222 L HA 0.269 4.609 4.340 -0.000 0.000 0.275 222 L C 1.130 178.039 176.870 0.065 0.000 1.036 222 L CA -0.708 54.182 54.840 0.083 0.000 0.807 222 L CB 1.567 43.650 42.059 0.040 0.000 1.231 222 L HN -0.066 nan 8.230 nan 0.000 0.438 223 S N 0.466 116.213 115.700 0.079 0.000 2.655 223 S HA 0.160 4.630 4.470 -0.000 0.000 0.265 223 S C 0.864 175.490 174.600 0.044 0.000 1.240 223 S CA -0.586 57.645 58.200 0.052 0.000 0.986 223 S CB 1.255 64.485 63.200 0.049 0.000 0.985 223 S HN 0.655 nan 8.310 nan 0.000 0.562 224 E N 0.448 120.666 120.200 0.031 0.000 2.070 224 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 224 E C 1.858 178.475 176.600 0.028 0.000 1.004 224 E CA 1.407 57.822 56.400 0.024 0.000 0.805 224 E CB -0.273 29.438 29.700 0.018 0.000 0.744 224 E HN 0.724 nan 8.360 nan 0.000 0.451 225 E N 1.041 121.261 120.200 0.033 0.000 2.051 225 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 225 E C 1.889 178.520 176.600 0.051 0.000 0.991 225 E CA 1.214 57.636 56.400 0.037 0.000 0.799 225 E CB -0.115 29.607 29.700 0.036 0.000 0.748 225 E HN 0.340 nan 8.360 nan 0.000 0.449 226 E N 0.493 120.738 120.200 0.075 0.000 2.058 226 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 226 E C 2.135 178.764 176.600 0.048 0.000 0.997 226 E CA 0.713 57.177 56.400 0.106 0.000 0.801 226 E CB -0.255 29.562 29.700 0.196 0.000 0.746 226 E HN 0.176 nan 8.360 nan 0.000 0.450 227 L N 1.300 122.543 121.223 0.033 0.000 2.079 227 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 227 L C 2.124 178.998 176.870 0.007 0.000 1.081 227 L CA 1.570 56.415 54.840 0.008 0.000 0.752 227 L CB -0.390 41.675 42.059 0.011 0.000 0.896 227 L HN 0.221 nan 8.230 nan 0.000 0.433 228 I N -0.574 120.006 120.570 0.016 0.000 2.252 228 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 228 I C 2.631 178.757 176.117 0.016 0.000 1.102 228 I CA 0.704 62.013 61.300 0.014 0.000 1.385 228 I CB -0.183 37.827 38.000 0.016 0.000 1.064 228 I HN 0.317 nan 8.210 nan 0.000 0.414 229 Q N 0.262 120.076 119.800 0.025 0.000 2.079 229 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 229 Q C 2.498 178.509 176.000 0.018 0.000 0.974 229 Q CA 1.331 57.151 55.803 0.029 0.000 0.840 229 Q CB -0.655 28.112 28.738 0.049 0.000 0.898 229 Q HN 0.373 nan 8.270 nan 0.000 0.430 230 V N 1.373 121.285 119.914 -0.003 0.000 2.261 230 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 230 V C 2.421 178.512 176.094 -0.005 0.000 1.047 230 V CA 1.900 64.185 62.300 -0.026 0.000 1.015 230 V CB -1.222 30.560 31.823 -0.069 0.000 0.642 230 V HN 0.346 nan 8.190 nan 0.000 0.446 231 A N -0.011 122.807 122.820 -0.003 0.000 1.908 231 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 231 A C 1.971 179.562 177.584 0.012 0.000 1.181 231 A CA 2.280 54.319 52.037 0.002 0.000 0.627 231 A CB -0.725 18.276 19.000 0.000 0.000 0.818 231 A HN 0.563 nan 8.150 nan 0.000 0.445 232 D N -0.815 119.593 120.400 0.014 0.000 2.144 232 D HA -0.088 4.551 4.640 -0.000 0.000 0.199 232 D C 2.244 178.560 176.300 0.027 0.000 0.984 232 D CA 1.482 55.490 54.000 0.014 0.000 0.834 232 D CB -0.395 40.412 40.800 0.012 0.000 0.955 232 D HN 0.396 nan 8.370 nan 0.000 0.465 233 S N -0.338 115.395 115.700 0.055 0.000 2.368 233 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 233 S C 2.080 176.792 174.600 0.187 0.000 1.029 233 S CA 0.539 58.820 58.200 0.135 0.000 0.988 233 S CB -0.256 63.021 63.200 0.129 0.000 0.838 233 S HN 0.171 nan 8.310 nan 0.000 0.462 234 L N 0.915 122.196 121.223 0.097 0.000 2.042 234 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 234 L C 2.453 179.369 176.870 0.077 0.000 1.076 234 L CA 1.049 55.939 54.840 0.083 0.000 0.749 234 L CB -0.630 41.450 42.059 0.034 0.000 0.893 234 L HN 0.240 nan 8.230 nan 0.000 0.432 235 V N -0.322 119.616 119.914 0.041 0.000 2.307 235 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 235 V C 2.594 178.682 176.094 -0.010 0.000 1.045 235 V CA 1.617 63.926 62.300 0.016 0.000 1.024 235 V CB -0.587 31.237 31.823 0.002 0.000 0.651 235 V HN 0.402 nan 8.190 nan 0.000 0.449 236 R N -0.614 119.852 120.500 -0.056 0.000 2.105 236 R HA -0.133 4.206 4.340 -0.000 0.000 0.239 236 R C 1.925 178.067 176.300 -0.263 0.000 1.135 236 R CA 1.322 57.312 56.100 -0.184 0.000 0.967 236 R CB -0.352 29.768 30.300 -0.301 0.000 0.861 236 R HN 0.631 nan 8.270 nan 0.000 0.442 237 H N 0.258 119.335 119.070 0.011 0.000 2.526 237 H HA 0.143 4.698 4.556 -0.000 0.000 0.274 237 H C 0.098 175.444 175.328 0.030 0.000 0.999 237 H CA -0.090 55.968 56.048 0.017 0.000 1.157 237 H CB 0.140 29.908 29.762 0.009 0.000 1.407 237 H HN 0.191 nan 8.280 nan 0.000 0.568 238 N N 0.986 119.743 118.700 0.096 0.000 2.727 238 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 238 N C -0.107 175.471 175.510 0.114 0.000 1.048 238 N CA 0.350 53.454 53.050 0.089 0.000 0.714 238 N CB -1.132 37.406 38.487 0.084 0.000 0.959 238 N HN 0.314 nan 8.380 nan 0.000 0.544 239 I N 1.257 121.889 120.570 0.105 0.000 2.752 239 I HA -0.058 4.112 4.170 -0.000 0.000 0.287 239 I C 1.842 178.008 176.117 0.081 0.000 1.188 239 I CA 0.317 61.668 61.300 0.086 0.000 1.427 239 I CB 0.430 38.464 38.000 0.056 0.000 1.365 239 I HN 0.102 nan 8.210 nan 0.000 0.585 240 D N 3.994 124.449 120.400 0.092 0.000 2.224 240 D HA 0.059 4.699 4.640 -0.000 0.000 0.205 240 D C 0.924 177.248 176.300 0.040 0.000 0.965 240 D CA 0.742 54.800 54.000 0.096 0.000 0.852 240 D CB 0.639 41.523 40.800 0.140 0.000 0.947 240 D HN 0.741 nan 8.370 nan 0.000 0.494 241 G N -0.489 108.318 108.800 0.012 0.000 2.523 241 G HA2 0.395 4.355 3.960 -0.000 0.000 0.291 241 G HA3 0.395 4.355 3.960 -0.000 0.000 0.291 241 G C -2.056 172.827 174.900 -0.028 0.000 1.450 241 G CA -0.475 44.608 45.100 -0.027 0.000 0.790 241 G HN 0.030 nan 8.290 nan 0.000 0.496 242 V N 0.577 120.467 119.914 -0.040 0.000 2.638 242 V HA 0.731 4.850 4.120 -0.000 0.000 0.306 242 V C -0.860 175.212 176.094 -0.036 0.000 1.052 242 V CA -0.951 61.332 62.300 -0.028 0.000 0.885 242 V CB 1.414 33.225 31.823 -0.020 0.000 0.999 242 V HN 0.648 nan 8.190 nan 0.000 0.424 243 I N 6.778 127.338 120.570 -0.016 0.000 2.312 243 I HA 0.724 4.894 4.170 -0.000 0.000 0.290 243 I C 0.280 176.401 176.117 0.006 0.000 1.008 243 I CA -0.225 61.072 61.300 -0.006 0.000 1.226 243 I CB 1.522 39.539 38.000 0.029 0.000 1.371 243 I HN 0.754 nan 8.210 nan 0.000 0.468 244 A N 4.703 127.523 122.820 0.002 0.000 2.343 244 A HA 0.840 5.160 4.320 -0.000 0.000 0.308 244 A C -0.430 177.163 177.584 0.016 0.000 1.092 244 A CA -0.396 51.645 52.037 0.007 0.000 0.751 244 A CB 1.728 20.727 19.000 -0.002 0.000 1.203 244 A HN 0.573 nan 8.150 nan 0.000 0.452 245 T N 0.806 115.375 114.554 0.026 0.000 2.838 245 T HA 0.400 4.749 4.350 -0.000 0.000 0.292 245 T C -0.060 174.663 174.700 0.037 0.000 1.113 245 T CA -0.592 61.523 62.100 0.025 0.000 1.008 245 T CB 1.359 70.238 68.868 0.018 0.000 1.259 245 T HN 0.705 nan 8.240 nan 0.000 0.520 246 N N 0.240 118.960 118.700 0.035 0.000 2.443 246 N HA 0.337 5.077 4.740 -0.000 0.000 0.294 246 N C -0.003 175.521 175.510 0.024 0.000 1.289 246 N CA -0.069 53.005 53.050 0.040 0.000 0.966 246 N CB 0.978 39.492 38.487 0.045 0.000 1.122 246 N HN 0.788 nan 8.380 nan 0.000 0.569 247 T N -2.296 112.266 114.554 0.013 0.000 2.868 247 T HA 0.214 4.564 4.350 -0.000 0.000 0.292 247 T C 0.469 175.171 174.700 0.003 0.000 1.028 247 T CA -0.412 61.688 62.100 -0.001 0.000 1.059 247 T CB 0.838 69.694 68.868 -0.020 0.000 0.991 247 T HN 0.375 nan 8.240 nan 0.000 0.531 248 T N 0.739 115.293 114.554 0.001 0.000 2.925 248 T HA 0.484 4.834 4.350 -0.000 0.000 0.285 248 T C 0.964 175.662 174.700 -0.003 0.000 1.021 248 T CA -0.977 61.125 62.100 0.003 0.000 1.042 248 T CB 0.602 69.472 68.868 0.005 0.000 1.037 248 T HN 0.611 nan 8.240 nan 0.000 0.481 249 L N 1.550 122.773 121.223 -0.001 0.000 2.529 249 L HA 0.258 4.598 4.340 -0.000 0.000 0.223 249 L C 0.875 177.740 176.870 -0.009 0.000 1.113 249 L CA -0.039 54.797 54.840 -0.007 0.000 0.861 249 L CB -0.026 42.031 42.059 -0.003 0.000 1.012 249 L HN 0.636 nan 8.230 nan 0.000 0.461 250 D N 0.524 120.921 120.400 -0.005 0.000 2.423 250 D HA -0.023 4.617 4.640 -0.000 0.000 0.238 250 D C 0.794 177.087 176.300 -0.011 0.000 1.142 250 D CA 0.522 54.518 54.000 -0.006 0.000 0.884 250 D CB 0.745 41.544 40.800 -0.002 0.000 1.199 250 D HN -0.113 nan 8.370 nan 0.000 0.438 251 R N 1.473 121.964 120.500 -0.014 0.000 2.538 251 R HA 0.045 4.385 4.340 -0.000 0.000 0.372 251 R C 1.530 177.821 176.300 -0.015 0.000 0.950 251 R CA 0.216 56.306 56.100 -0.018 0.000 1.168 251 R CB -0.371 29.913 30.300 -0.026 0.000 1.542 251 R HN 0.520 nan 8.270 nan 0.000 0.536 252 S N 0.100 115.793 115.700 -0.012 0.000 2.442 252 S HA -0.033 4.437 4.470 -0.000 0.000 0.236 252 S C 1.663 176.257 174.600 -0.009 0.000 1.007 252 S CA 0.839 59.033 58.200 -0.010 0.000 0.965 252 S CB -0.126 63.070 63.200 -0.007 0.000 0.773 252 S HN 0.269 nan 8.310 nan 0.000 0.504 253 L N 1.243 122.460 121.223 -0.010 0.000 2.607 253 L HA 0.272 4.611 4.340 -0.000 0.000 0.228 253 L C 1.224 178.087 176.870 -0.011 0.000 1.123 253 L CA 0.124 54.958 54.840 -0.010 0.000 0.890 253 L CB 0.639 42.693 42.059 -0.009 0.000 1.103 253 L HN 0.421 nan 8.230 nan 0.000 0.468 254 V N -4.691 115.215 119.914 -0.013 0.000 3.085 254 V HA 0.251 4.371 4.120 -0.000 0.000 0.345 254 V C 0.618 176.703 176.094 -0.016 0.000 1.397 254 V CA -0.571 61.720 62.300 -0.014 0.000 1.165 254 V CB -0.178 31.636 31.823 -0.015 0.000 1.153 254 V HN 0.083 nan 8.190 nan 0.000 0.495 255 Q N 2.135 121.926 119.800 -0.015 0.000 2.395 255 Q HA 0.466 4.806 4.340 -0.000 0.000 0.271 255 Q C 0.986 176.978 176.000 -0.014 0.000 1.026 255 Q CA 1.790 57.583 55.803 -0.016 0.000 0.900 255 Q CB 0.840 29.569 28.738 -0.014 0.000 1.266 255 Q HN 1.101 nan 8.270 nan 0.000 0.430 259 N N 0.634 119.297 118.700 -0.063 0.000 2.863 259 N HA -0.224 4.516 4.740 -0.000 0.000 0.245 259 N C 1.056 176.483 175.510 -0.138 0.000 1.001 259 N CA 1.460 54.427 53.050 -0.137 0.000 0.901 259 N CB -2.400 36.045 38.487 -0.069 0.000 1.124 259 N HN 0.802 nan 8.380 nan 0.000 0.582 260 C N 0.201 119.449 119.300 -0.087 0.000 2.419 260 C HA -0.000 4.460 4.460 -0.000 0.000 0.283 260 C C 1.820 176.755 174.990 -0.092 0.000 1.373 260 C CA 1.209 60.184 59.018 -0.071 0.000 1.781 260 C CB -0.553 27.160 27.740 -0.045 0.000 1.886 260 C HN 0.491 nan 8.230 nan 0.000 0.520 261 D N -0.956 119.373 120.400 -0.118 0.000 2.369 261 D HA 0.019 4.659 4.640 -0.000 0.000 0.211 261 D C 0.441 176.640 176.300 -0.168 0.000 1.077 261 D CA 0.160 54.090 54.000 -0.117 0.000 0.842 261 D CB -0.498 40.246 40.800 -0.094 0.000 0.947 261 D HN 0.460 nan 8.370 nan 0.000 0.509 262 Q N 0.997 120.639 119.800 -0.264 0.000 2.361 262 Q HA 0.122 4.462 4.340 -0.000 0.000 0.276 262 Q C 0.064 175.934 176.000 -0.217 0.000 1.022 262 Q CA 0.508 56.078 55.803 -0.387 0.000 0.898 262 Q CB 0.871 29.116 28.738 -0.823 0.000 1.246 262 Q HN 0.094 nan 8.270 nan 0.000 0.410 263 T N 1.243 115.703 114.554 -0.157 0.000 2.907 263 T HA 0.556 4.906 4.350 -0.000 0.000 0.298 263 T C 0.437 175.116 174.700 -0.036 0.000 1.017 263 T CA 0.393 62.448 62.100 -0.075 0.000 1.118 263 T CB 0.885 69.724 68.868 -0.049 0.000 0.948 263 T HN 0.783 nan 8.240 nan 0.000 0.531 264 G N 0.906 109.691 108.800 -0.026 0.000 2.340 264 G HA2 0.411 4.371 3.960 -0.000 0.000 0.282 264 G HA3 0.411 4.371 3.960 -0.000 0.000 0.282 264 G C -0.513 174.379 174.900 -0.014 0.000 1.312 264 G CA -0.539 44.557 45.100 -0.007 0.000 0.942 264 G HN 0.888 nan 8.290 nan 0.000 0.495 265 G N -0.889 107.902 108.800 -0.014 0.000 2.348 265 G HA2 0.688 4.648 3.960 -0.000 0.000 0.312 265 G HA3 0.688 4.648 3.960 -0.000 0.000 0.312 265 G C -0.647 174.246 174.900 -0.012 0.000 1.126 265 G CA -0.295 44.794 45.100 -0.018 0.000 0.865 265 G HN 1.249 nan 8.290 nan 0.000 0.474 266 L N 2.861 124.078 121.223 -0.009 0.000 2.289 266 L HA 0.715 5.055 4.340 -0.000 0.000 0.285 266 L C 0.515 177.381 176.870 -0.006 0.000 1.049 266 L CA -0.206 54.632 54.840 -0.003 0.000 0.804 266 L CB 1.367 43.424 42.059 -0.004 0.000 1.195 266 L HN 0.641 nan 8.230 nan 0.000 0.428 267 S N 2.750 118.449 115.700 -0.002 0.000 2.811 267 S HA 1.030 5.500 4.470 -0.000 0.000 0.311 267 S C 0.079 174.696 174.600 0.028 0.000 1.152 267 S CA -0.257 57.944 58.200 0.002 0.000 0.864 267 S CB 1.065 64.240 63.200 -0.042 0.000 1.226 267 S HN 1.766 nan 8.310 nan 0.000 0.541 268 G N 1.304 110.133 108.800 0.048 0.000 2.568 268 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.222 268 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.222 268 G C 0.302 175.199 174.900 -0.005 0.000 1.321 268 G CA 0.526 45.649 45.100 0.039 0.000 0.893 268 G HN 0.991 nan 8.290 nan 0.000 0.569 269 R N 1.211 121.674 120.500 -0.062 0.000 2.119 269 R HA -0.054 4.286 4.340 -0.000 0.000 0.246 269 R C -0.009 176.273 176.300 -0.031 0.000 1.146 269 R CA 2.921 58.988 56.100 -0.054 0.000 0.962 269 R CB -1.550 28.691 30.300 -0.098 0.000 0.863 269 R HN 0.444 nan 8.270 nan 0.000 0.442 270 P HA -0.082 nan 4.420 nan 0.000 0.231 270 P C 0.871 178.167 177.300 -0.007 0.000 1.158 270 P CA 0.873 63.962 63.100 -0.018 0.000 0.763 270 P CB 0.062 31.751 31.700 -0.018 0.000 0.805 271 L N -1.383 119.840 121.223 -0.001 0.000 2.590 271 L HA 0.094 4.434 4.340 -0.000 0.000 0.227 271 L C 2.226 179.103 176.870 0.012 0.000 1.099 271 L CA 0.475 55.319 54.840 0.007 0.000 0.872 271 L CB -0.145 41.922 42.059 0.013 0.000 1.088 271 L HN -0.061 nan 8.230 nan 0.000 0.479 272 Q N 0.126 119.932 119.800 0.011 0.000 2.029 272 Q HA -0.313 4.027 4.340 -0.000 0.000 0.209 272 Q C 2.162 178.169 176.000 0.012 0.000 0.999 272 Q CA 2.544 58.356 55.803 0.015 0.000 0.857 272 Q CB -0.127 28.618 28.738 0.011 0.000 0.926 272 Q HN 0.471 nan 8.270 nan 0.000 0.415 273 L N 1.036 122.263 121.223 0.007 0.000 2.005 273 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 273 L C 2.443 179.318 176.870 0.007 0.000 1.072 273 L CA 2.094 56.938 54.840 0.007 0.000 0.744 273 L CB -0.570 41.491 42.059 0.004 0.000 0.895 273 L HN 0.150 nan 8.230 nan 0.000 0.433 274 K N -1.108 119.296 120.400 0.007 0.000 2.044 274 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 274 K C 2.333 178.939 176.600 0.010 0.000 1.049 274 K CA 1.925 58.216 56.287 0.008 0.000 0.927 274 K CB -0.432 32.072 32.500 0.008 0.000 0.713 274 K HN 0.429 nan 8.250 nan 0.000 0.443 275 S N -0.373 115.334 115.700 0.012 0.000 2.356 275 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 275 S C 1.837 176.443 174.600 0.011 0.000 1.032 275 S CA 2.070 60.279 58.200 0.014 0.000 1.005 275 S CB -0.511 62.701 63.200 0.019 0.000 0.867 275 S HN 0.520 nan 8.310 nan 0.000 0.449 276 T N 1.998 116.559 114.554 0.011 0.000 2.788 276 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 276 T C 1.754 176.458 174.700 0.006 0.000 1.044 276 T CA 1.310 63.415 62.100 0.009 0.000 1.139 276 T CB -0.341 68.532 68.868 0.009 0.000 0.867 276 T HN 0.372 nan 8.240 nan 0.000 0.454 277 E N 0.771 120.975 120.200 0.006 0.000 2.150 277 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 277 E C 2.186 178.789 176.600 0.005 0.000 0.985 277 E CA 0.556 56.959 56.400 0.005 0.000 0.814 277 E CB -0.310 29.394 29.700 0.006 0.000 0.752 277 E HN 0.516 nan 8.360 nan 0.000 0.466 278 I N 0.606 121.180 120.570 0.006 0.000 2.315 278 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 278 I C 2.297 178.415 176.117 0.002 0.000 1.117 278 I CA 0.699 62.002 61.300 0.005 0.000 1.404 278 I CB -0.141 37.863 38.000 0.006 0.000 1.071 278 I HN 0.044 nan 8.210 nan 0.000 0.419 279 I N 0.411 120.981 120.570 0.001 0.000 2.226 279 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 279 I C 2.768 178.883 176.117 -0.004 0.000 1.100 279 I CA 1.296 62.594 61.300 -0.003 0.000 1.374 279 I CB -0.398 37.600 38.000 -0.003 0.000 1.057 279 I HN 0.215 nan 8.210 nan 0.000 0.413 280 R N 1.120 121.619 120.500 -0.001 0.000 2.081 280 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 280 R C 2.455 178.754 176.300 -0.001 0.000 1.131 280 R CA 1.473 57.572 56.100 -0.001 0.000 0.960 280 R CB -0.102 30.199 30.300 0.001 0.000 0.856 280 R HN 0.231 nan 8.270 nan 0.000 0.436 281 R N 0.244 120.744 120.500 0.001 0.000 2.092 281 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 281 R C 2.408 178.708 176.300 0.000 0.000 1.119 281 R CA 1.181 57.282 56.100 0.002 0.000 0.970 281 R CB -0.327 29.976 30.300 0.004 0.000 0.864 281 R HN 0.296 nan 8.270 nan 0.000 0.440 282 L N 0.166 121.388 121.223 -0.002 0.000 1.994 282 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 282 L C 2.433 179.300 176.870 -0.005 0.000 1.071 282 L CA 1.612 56.450 54.840 -0.004 0.000 0.745 282 L CB -0.401 41.654 42.059 -0.007 0.000 0.892 282 L HN 0.230 nan 8.230 nan 0.000 0.431 283 S N -0.350 115.346 115.700 -0.007 0.000 2.383 283 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 283 S C 1.925 176.522 174.600 -0.006 0.000 1.030 283 S CA 1.453 59.648 58.200 -0.008 0.000 1.002 283 S CB -0.259 62.936 63.200 -0.009 0.000 0.829 283 S HN 0.347 nan 8.310 nan 0.000 0.467 284 L N 1.811 123.032 121.223 -0.003 0.000 2.017 284 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 284 L C 2.409 179.278 176.870 -0.002 0.000 1.073 284 L CA 2.392 57.231 54.840 -0.002 0.000 0.745 284 L CB -0.934 41.125 42.059 -0.000 0.000 0.894 284 L HN 0.325 nan 8.230 nan 0.000 0.432 285 E N -0.434 119.765 120.200 -0.001 0.000 2.047 285 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 285 E C 2.162 178.761 176.600 -0.001 0.000 0.987 285 E CA 1.576 57.976 56.400 0.000 0.000 0.799 285 E CB -0.456 29.244 29.700 0.002 0.000 0.752 285 E HN 0.514 nan 8.360 nan 0.000 0.449 286 L N 0.319 121.541 121.223 -0.003 0.000 2.127 286 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 286 L C 0.987 177.855 176.870 -0.004 0.000 1.089 286 L CA 0.961 55.800 54.840 -0.003 0.000 0.757 286 L CB -0.787 41.269 42.059 -0.006 0.000 0.899 286 L HN 0.304 nan 8.230 nan 0.000 0.434 287 N N 0.355 119.052 118.700 -0.004 0.000 2.714 287 N HA -0.223 4.517 4.740 -0.000 0.000 0.252 287 N C 0.780 176.287 175.510 -0.005 0.000 1.014 287 N CA 0.938 53.986 53.050 -0.004 0.000 0.735 287 N CB -1.052 37.433 38.487 -0.004 0.000 0.924 287 N HN 0.571 nan 8.380 nan 0.000 0.540 288 G N -0.933 107.862 108.800 -0.007 0.000 2.168 288 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.263 288 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.263 288 G C 1.051 175.948 174.900 -0.006 0.000 0.977 288 G CA 0.727 45.823 45.100 -0.008 0.000 0.659 288 G HN 0.635 nan 8.290 nan 0.000 0.533 289 R N -0.623 119.875 120.500 -0.004 0.000 2.235 289 R HA 0.304 4.644 4.340 -0.000 0.000 0.213 289 R C 0.864 177.166 176.300 0.002 0.000 1.059 289 R CA 1.483 57.582 56.100 -0.001 0.000 0.997 289 R CB -0.110 30.190 30.300 -0.001 0.000 0.884 289 R HN 0.854 nan 8.270 nan 0.000 0.462 290 L N -3.383 117.839 121.223 -0.001 0.000 2.592 290 L HA 0.515 4.855 4.340 -0.000 0.000 0.258 290 L C -2.974 173.887 176.870 -0.015 0.000 0.926 290 L CA -2.408 52.432 54.840 -0.001 0.000 0.885 290 L CB 1.541 43.605 42.059 0.009 0.000 1.380 290 L HN -0.238 nan 8.230 nan 0.000 0.415 291 P HA 0.302 nan 4.420 nan 0.000 0.269 291 P C -0.867 176.397 177.300 -0.060 0.000 1.217 291 P CA 0.190 63.260 63.100 -0.049 0.000 0.783 291 P CB 1.121 32.781 31.700 -0.067 0.000 0.898 292 I N 1.822 122.350 120.570 -0.070 0.000 2.465 292 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 292 I C 0.301 176.362 176.117 -0.093 0.000 1.014 292 I CA -0.959 60.301 61.300 -0.067 0.000 1.093 292 I CB 1.802 39.776 38.000 -0.044 0.000 1.267 292 I HN 0.147 nan 8.210 nan 0.000 0.431 293 I N 5.168 125.681 120.570 -0.096 0.000 2.307 293 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 293 I C 0.690 176.777 176.117 -0.050 0.000 1.021 293 I CA -0.297 60.940 61.300 -0.106 0.000 1.224 293 I CB 1.354 39.274 38.000 -0.133 0.000 1.376 293 I HN 0.633 nan 8.210 nan 0.000 0.470 294 G N 5.428 114.206 108.800 -0.038 0.000 2.353 294 G HA2 0.513 4.473 3.960 -0.000 0.000 0.284 294 G HA3 0.513 4.473 3.960 -0.000 0.000 0.284 294 G C -1.018 173.890 174.900 0.014 0.000 1.172 294 G CA -0.291 44.804 45.100 -0.009 0.000 0.854 294 G HN 0.412 nan 8.290 nan 0.000 0.485 295 V N 1.354 121.286 119.914 0.029 0.000 3.048 295 V HA 0.936 5.055 4.120 -0.000 0.000 0.303 295 V C -0.198 175.928 176.094 0.054 0.000 1.214 295 V CA 0.487 62.819 62.300 0.054 0.000 0.984 295 V CB 1.925 33.790 31.823 0.071 0.000 1.054 295 V HN 2.076 nan 8.190 nan 0.000 0.430 296 G N 3.307 112.148 108.800 0.068 0.000 2.588 296 G HA2 0.523 4.483 3.960 -0.000 0.000 0.239 296 G HA3 0.523 4.483 3.960 -0.000 0.000 0.239 296 G C 0.674 175.608 174.900 0.057 0.000 1.275 296 G CA 0.298 45.432 45.100 0.058 0.000 1.181 296 G HN 2.362 nan 8.290 nan 0.000 0.595 297 G N 0.586 109.427 108.800 0.069 0.000 2.166 297 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 297 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 297 G C 0.706 175.647 174.900 0.067 0.000 0.986 297 G CA 0.556 45.691 45.100 0.060 0.000 0.683 297 G HN 1.497 nan 8.290 nan 0.000 0.527 298 I N 1.636 122.258 120.570 0.087 0.000 2.581 298 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 298 I C 0.714 176.895 176.117 0.107 0.000 1.129 298 I CA 0.775 62.127 61.300 0.085 0.000 1.397 298 I CB 0.600 38.654 38.000 0.089 0.000 1.399 298 I HN 0.308 nan 8.210 nan 0.000 0.537 299 D N 3.493 123.944 120.400 0.085 0.000 2.620 299 D HA 0.118 4.758 4.640 -0.000 0.000 0.260 299 D C -0.152 176.196 176.300 0.080 0.000 1.367 299 D CA -0.214 53.845 54.000 0.098 0.000 0.805 299 D CB 0.335 41.182 40.800 0.078 0.000 1.096 299 D HN 0.445 nan 8.370 nan 0.000 0.488 300 S N -2.025 113.716 115.700 0.069 0.000 2.595 300 S HA 0.291 4.761 4.470 -0.000 0.000 0.270 300 S C 0.659 175.293 174.600 0.057 0.000 1.145 300 S CA -0.309 57.926 58.200 0.059 0.000 0.825 300 S CB 1.059 64.286 63.200 0.044 0.000 1.107 300 S HN -0.187 nan 8.310 nan 0.000 0.461 301 V N 1.505 121.454 119.914 0.058 0.000 2.332 301 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 301 V C 2.254 178.376 176.094 0.046 0.000 1.055 301 V CA 1.896 64.234 62.300 0.064 0.000 1.038 301 V CB -1.002 30.870 31.823 0.081 0.000 0.651 301 V HN 0.827 nan 8.190 nan 0.000 0.450 302 I N 0.664 121.253 120.570 0.033 0.000 2.252 302 I HA -0.187 3.982 4.170 -0.000 0.000 0.245 302 I C 2.736 178.868 176.117 0.025 0.000 1.102 302 I CA 1.869 63.183 61.300 0.023 0.000 1.385 302 I CB -1.658 36.350 38.000 0.014 0.000 1.064 302 I HN 0.324 nan 8.210 nan 0.000 0.414 303 A N 1.054 123.891 122.820 0.030 0.000 1.908 303 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 303 A C 2.597 180.201 177.584 0.032 0.000 1.181 303 A CA 2.070 54.125 52.037 0.030 0.000 0.627 303 A CB -0.746 18.276 19.000 0.037 0.000 0.818 303 A HN 0.417 nan 8.150 nan 0.000 0.445 304 A N -0.261 122.582 122.820 0.039 0.000 1.877 304 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 304 A C 2.238 179.838 177.584 0.025 0.000 1.186 304 A CA 1.513 53.572 52.037 0.036 0.000 0.620 304 A CB -0.491 18.535 19.000 0.043 0.000 0.822 304 A HN 0.533 nan 8.150 nan 0.000 0.443 305 R N -0.413 120.103 120.500 0.026 0.000 2.152 305 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 305 R C 2.024 178.332 176.300 0.013 0.000 1.117 305 R CA 1.446 57.557 56.100 0.019 0.000 0.981 305 R CB -0.253 30.061 30.300 0.022 0.000 0.870 305 R HN 0.696 nan 8.270 nan 0.000 0.451 306 E N 0.318 120.526 120.200 0.014 0.000 2.072 306 E HA -0.133 4.216 4.350 -0.000 0.000 0.191 306 E C 1.887 178.492 176.600 0.008 0.000 0.985 306 E CA 0.792 57.198 56.400 0.011 0.000 0.801 306 E CB 0.170 29.877 29.700 0.012 0.000 0.750 306 E HN 0.117 nan 8.360 nan 0.000 0.452 307 K N 0.707 121.113 120.400 0.010 0.000 2.026 307 K HA -0.129 4.190 4.320 -0.000 0.000 0.208 307 K C 2.118 178.717 176.600 -0.002 0.000 1.048 307 K CA 0.832 57.123 56.287 0.006 0.000 0.929 307 K CB -0.293 32.213 32.500 0.009 0.000 0.713 307 K HN 0.173 nan 8.250 nan 0.000 0.439 308 I N 1.199 121.768 120.570 -0.002 0.000 2.208 308 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 308 I C 2.432 178.544 176.117 -0.007 0.000 1.097 308 I CA 1.287 62.581 61.300 -0.009 0.000 1.363 308 I CB -1.373 36.624 38.000 -0.006 0.000 1.051 308 I HN 0.035 nan 8.210 nan 0.000 0.413 309 A N 0.785 123.604 122.820 -0.002 0.000 1.969 309 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 309 A C 2.507 180.089 177.584 -0.003 0.000 1.169 309 A CA 1.605 53.641 52.037 -0.001 0.000 0.635 309 A CB -0.626 18.375 19.000 0.002 0.000 0.810 309 A HN 0.418 nan 8.150 nan 0.000 0.445 310 A N -1.961 120.857 122.820 -0.002 0.000 2.067 310 A HA 0.338 4.658 4.320 -0.000 0.000 0.219 310 A C 1.805 179.385 177.584 -0.007 0.000 1.158 310 A CA 1.832 53.867 52.037 -0.003 0.000 0.661 310 A CB -0.559 18.440 19.000 -0.001 0.000 0.801 310 A HN 1.701 nan 8.150 nan 0.000 0.452 311 G N -3.193 105.601 108.800 -0.011 0.000 2.559 311 G HA2 0.295 4.255 3.960 -0.000 0.000 0.202 311 G HA3 0.295 4.255 3.960 -0.000 0.000 0.202 311 G C 0.308 175.193 174.900 -0.024 0.000 0.992 311 G CA 0.041 45.132 45.100 -0.015 0.000 0.764 311 G HN 1.283 nan 8.290 nan 0.000 0.525 312 A N 0.548 123.352 122.820 -0.027 0.000 2.407 312 A HA 0.743 5.062 4.320 -0.000 0.000 0.248 312 A C 1.355 178.905 177.584 -0.056 0.000 1.082 312 A CA 1.090 53.102 52.037 -0.042 0.000 0.785 312 A CB 0.767 19.745 19.000 -0.036 0.000 1.020 312 A HN 0.705 nan 8.150 nan 0.000 0.489 313 S N 0.331 115.980 115.700 -0.085 0.000 2.492 313 S HA 0.324 4.794 4.470 -0.000 0.000 0.218 313 S C 0.335 174.848 174.600 -0.146 0.000 1.016 313 S CA 0.311 58.447 58.200 -0.106 0.000 0.916 313 S CB -0.258 62.867 63.200 -0.124 0.000 0.791 313 S HN 0.553 nan 8.310 nan 0.000 0.513 314 L N 0.618 121.742 121.223 -0.164 0.000 2.403 314 L HA 0.712 5.052 4.340 -0.000 0.000 0.253 314 L C -1.231 175.578 176.870 -0.102 0.000 1.045 314 L CA -1.096 53.633 54.840 -0.185 0.000 0.845 314 L CB 2.186 44.026 42.059 -0.365 0.000 1.447 314 L HN -0.034 nan 8.230 nan 0.000 0.411 315 V N -1.589 118.292 119.914 -0.056 0.000 3.114 315 V HA 0.692 4.812 4.120 -0.000 0.000 0.308 315 V C -1.322 174.793 176.094 0.036 0.000 1.168 315 V CA -0.608 61.690 62.300 -0.003 0.000 1.015 315 V CB 1.973 33.807 31.823 0.018 0.000 1.050 315 V HN 0.854 nan 8.190 nan 0.000 0.433 316 Q N 2.356 122.191 119.800 0.059 0.000 2.451 316 Q HA 0.832 5.172 4.340 -0.000 0.000 0.281 316 Q C -1.090 174.980 176.000 0.116 0.000 1.099 316 Q CA -0.837 55.017 55.803 0.084 0.000 0.806 316 Q CB 3.269 32.052 28.738 0.075 0.000 1.419 316 Q HN 0.966 nan 8.270 nan 0.000 0.427 317 I N -2.545 118.107 120.570 0.137 0.000 2.969 317 I HA 0.543 4.713 4.170 -0.000 0.000 0.307 317 I C -1.276 174.993 176.117 0.254 0.000 1.149 317 I CA -0.665 60.757 61.300 0.204 0.000 1.008 317 I CB 2.001 40.140 38.000 0.231 0.000 1.232 317 I HN 0.764 nan 8.210 nan 0.000 0.435 318 Y N 2.195 122.616 120.300 0.203 0.000 3.211 318 Y HA 0.181 4.731 4.550 -0.000 0.000 0.149 318 Y C 2.033 178.125 175.900 0.320 0.000 0.903 318 Y CA 1.254 59.500 58.100 0.242 0.000 1.888 318 Y CB -0.258 38.298 38.460 0.160 0.000 1.355 318 Y HN 0.622 nan 8.280 nan 0.000 0.280 319 S N 0.730 116.806 115.700 0.626 0.000 2.372 319 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 319 S C 2.059 177.012 174.600 0.589 0.000 1.044 319 S CA 1.837 60.352 58.200 0.526 0.000 1.050 319 S CB -1.165 62.235 63.200 0.333 0.000 0.901 319 S HN 0.730 nan 8.310 nan 0.000 0.447 320 G N 0.367 109.436 108.800 0.449 0.000 2.462 320 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 320 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 320 G C 1.184 176.342 174.900 0.429 0.000 1.121 320 G CA 0.628 45.965 45.100 0.395 0.000 0.758 320 G HN 0.491 nan 8.290 nan 0.000 0.559 321 F N 1.247 121.356 119.950 0.266 0.000 2.234 321 F HA 0.157 4.684 4.527 -0.000 0.000 0.299 321 F C 2.306 178.204 175.800 0.163 0.000 1.087 321 F CA 0.354 58.460 58.000 0.176 0.000 1.340 321 F CB -0.128 38.998 39.000 0.210 0.000 1.031 321 F HN 0.113 nan 8.300 nan 0.000 0.500 322 I N -1.297 119.407 120.570 0.223 0.000 2.439 322 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 322 I C 1.885 178.086 176.117 0.140 0.000 1.139 322 I CA 1.049 62.409 61.300 0.100 0.000 1.438 322 I CB -0.434 37.669 38.000 0.172 0.000 1.085 322 I HN 0.009 nan 8.210 nan 0.000 0.427 323 F N 0.768 120.880 119.950 0.270 0.000 2.473 323 F HA 0.013 4.540 4.527 -0.000 0.000 0.294 323 F C 2.082 178.012 175.800 0.216 0.000 1.103 323 F CA 0.939 59.106 58.000 0.279 0.000 1.442 323 F CB 0.030 39.181 39.000 0.251 0.000 1.097 323 F HN -0.148 nan 8.300 nan 0.000 0.547 324 K N -0.443 120.121 120.400 0.274 0.000 2.402 324 K HA 0.331 4.650 4.320 -0.000 0.000 0.203 324 K C 1.028 177.426 176.600 -0.336 0.000 1.077 324 K CA 0.430 56.776 56.287 0.099 0.000 1.051 324 K CB 0.764 33.336 32.500 0.120 0.000 0.907 324 K HN 0.212 nan 8.250 nan 0.000 0.554 325 G N 2.406 110.741 108.800 -0.776 0.000 2.682 325 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.256 325 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.256 325 G C -2.026 172.616 174.900 -0.430 0.000 1.333 325 G CA -0.248 44.011 45.100 -1.402 0.000 0.904 325 G HN -0.050 nan 8.290 nan 0.000 0.569 326 P HA -0.086 nan 4.420 nan 0.000 0.218 326 P C -1.098 176.170 177.300 -0.054 0.000 1.154 326 P CA 2.890 65.993 63.100 0.004 0.000 0.872 326 P CB -0.577 31.104 31.700 -0.032 0.000 0.790 327 P HA -0.172 nan 4.420 nan 0.000 0.216 327 P C 1.705 178.992 177.300 -0.021 0.000 1.150 327 P CA 1.129 64.204 63.100 -0.043 0.000 0.843 327 P CB -0.471 31.208 31.700 -0.035 0.000 0.787 328 L N -1.038 120.181 121.223 -0.007 0.000 2.042 328 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 328 L C 2.187 179.050 176.870 -0.012 0.000 1.076 328 L CA 1.736 56.595 54.840 0.031 0.000 0.749 328 L CB -0.623 41.495 42.059 0.099 0.000 0.893 328 L HN -0.041 nan 8.230 nan 0.000 0.432 329 I N -0.121 120.397 120.570 -0.087 0.000 2.127 329 I HA -0.395 3.775 4.170 -0.000 0.000 0.241 329 I C 2.634 178.656 176.117 -0.157 0.000 1.075 329 I CA 1.603 62.763 61.300 -0.234 0.000 1.334 329 I CB -0.448 37.243 38.000 -0.514 0.000 1.040 329 I HN 0.266 nan 8.210 nan 0.000 0.405 330 K N 1.049 121.377 120.400 -0.121 0.000 2.063 330 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 330 K C 2.001 178.561 176.600 -0.067 0.000 1.048 330 K CA 1.708 57.940 56.287 -0.091 0.000 0.928 330 K CB -0.007 32.455 32.500 -0.064 0.000 0.713 330 K HN 0.347 nan 8.250 nan 0.000 0.442 331 E N 0.515 120.709 120.200 -0.011 0.000 2.017 331 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 331 E C 2.126 178.763 176.600 0.062 0.000 0.997 331 E CA 1.646 58.088 56.400 0.069 0.000 0.804 331 E CB -0.164 29.595 29.700 0.099 0.000 0.757 331 E HN 0.316 nan 8.360 nan 0.000 0.448 332 I N 0.862 121.452 120.570 0.034 0.000 2.127 332 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 332 I C 2.437 178.555 176.117 0.002 0.000 1.075 332 I CA 0.996 62.317 61.300 0.035 0.000 1.334 332 I CB -0.346 37.672 38.000 0.031 0.000 1.040 332 I HN 0.011 nan 8.210 nan 0.000 0.405 333 V N 0.383 120.275 119.914 -0.038 0.000 2.343 333 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 333 V C 2.478 178.520 176.094 -0.086 0.000 1.051 333 V CA 2.490 64.762 62.300 -0.048 0.000 1.036 333 V CB -1.084 30.702 31.823 -0.060 0.000 0.654 333 V HN 0.479 nan 8.190 nan 0.000 0.451 334 T N -1.056 113.397 114.554 -0.168 0.000 2.788 334 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 334 T C 1.619 176.074 174.700 -0.408 0.000 1.044 334 T CA 1.566 63.468 62.100 -0.330 0.000 1.139 334 T CB -0.259 68.298 68.868 -0.517 0.000 0.867 334 T HN 0.586 nan 8.240 nan 0.000 0.454 335 H N -0.882 118.189 119.070 0.002 0.000 2.827 335 H HA 0.429 4.985 4.556 -0.000 0.000 0.269 335 H C 1.115 176.447 175.328 0.006 0.000 1.031 335 H CA -0.485 55.565 56.048 0.005 0.000 1.202 335 H CB 0.225 29.990 29.762 0.006 0.000 1.511 335 H HN 0.335 nan 8.280 nan 0.000 0.517 336 I N 0.000 120.620 120.570 0.083 0.000 2.984 336 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 336 I CA 0.000 61.335 61.300 0.058 0.000 1.566 336 I CB 0.000 38.021 38.000 0.034 0.000 1.214 336 I HN 0.000 nan 8.210 nan 0.000 0.494