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 2ggo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAFILAAGS GERLEPITHT RPKAFVPILS KPLIEYQIEY LRKcGIRDIT DATA SEQUENCE VIVSSKNKEY FEKKLKEISI VTQKDDIKGT GAAILSAKFN DEALIIYGDL DATA SEQUENCE FFSNEKEIcN IITLKENAII GVKVSNPKDY GVLVLDNQNN LSKIIEKPEI DATA SEQUENCE PPSNLINAGI YKLNSDIFTY LDKISISERG ELELTDAINL MAKDHRVKVI DATA SEQUENCE EYEGYWMDIG KPWNIIDVNK WALDNLVFSQ NLGNVEDNVK IKGKVIIEED DATA SEQUENCE AEIKSGTYIE GPVYIGKGSE IGPNSYLRPY TILVEKNKIG ASVEVKESVI DATA SEQUENCE MEGSKIPHLS YVGDSVIAED VNFGAGTLIA NLRFDEKEVK VNVKGKRISS DATA SEQUENCE GRRKLGAFIG GHVRTGINVT ILPGVKIGAY ARIYPGAVVN RDVGYGEFFK DATA SEQUENCE V 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 K N 1.112 121.494 120.400 -0.030 0.000 2.123 2 K HA 0.883 5.202 4.320 -0.002 0.000 0.259 2 K C -0.557 175.966 176.600 -0.129 0.000 0.960 2 K CA -0.389 55.843 56.287 -0.091 0.000 0.872 2 K CB 2.072 34.556 32.500 -0.027 0.000 1.079 2 K HN 0.710 nan 8.250 nan 0.000 0.440 3 A N 2.871 125.547 122.820 -0.240 0.000 2.350 3 A HA 0.717 5.035 4.320 -0.002 0.000 0.324 3 A C -1.372 175.977 177.584 -0.392 0.000 1.118 3 A CA -0.601 51.327 52.037 -0.181 0.000 0.783 3 A CB 0.393 19.326 19.000 -0.111 0.000 1.236 3 A HN 0.600 nan 8.150 nan 0.000 0.457 4 F N 1.571 121.458 119.950 -0.105 0.000 2.477 4 F HA 0.497 5.023 4.527 -0.002 0.000 0.335 4 F C -0.090 175.647 175.800 -0.105 0.000 1.130 4 F CA -0.277 57.672 58.000 -0.084 0.000 0.948 4 F CB 1.917 40.873 39.000 -0.073 0.000 1.154 4 F HN 0.344 nan 8.300 nan 0.000 0.439 5 I N 4.928 125.522 120.570 0.040 0.000 2.304 5 I HA 0.249 4.418 4.170 -0.002 0.000 0.291 5 I C -0.601 175.517 176.117 0.002 0.000 1.018 5 I CA -0.435 60.864 61.300 -0.001 0.000 1.260 5 I CB 0.963 38.961 38.000 -0.003 0.000 1.390 5 I HN 0.394 nan 8.210 nan 0.000 0.475 6 L N 7.021 128.224 121.223 -0.034 0.000 2.282 6 L HA 0.471 4.810 4.340 -0.002 0.000 0.287 6 L C 0.679 177.578 176.870 0.049 0.000 1.075 6 L CA -0.137 54.702 54.840 -0.001 0.000 0.839 6 L CB 0.700 42.734 42.059 -0.042 0.000 1.219 6 L HN 0.738 nan 8.230 nan 0.000 0.434 7 A N 2.483 125.309 122.820 0.010 0.000 2.812 7 A HA 0.616 4.935 4.320 -0.002 0.000 0.294 7 A C 1.055 178.649 177.584 0.016 0.000 1.014 7 A CA 0.197 52.252 52.037 0.030 0.000 1.024 7 A CB 0.427 19.442 19.000 0.025 0.000 1.162 7 A HN 0.736 nan 8.150 nan 0.000 0.511 8 A N -0.456 122.382 122.820 0.030 0.000 2.288 8 A HA 0.536 4.855 4.320 -0.002 0.000 0.216 8 A C 1.434 179.046 177.584 0.046 0.000 1.199 8 A CA 0.640 52.692 52.037 0.024 0.000 0.891 8 A CB -0.438 18.571 19.000 0.016 0.000 0.923 8 A HN 1.072 nan 8.150 nan 0.000 0.500 9 G N -0.626 108.205 108.800 0.052 0.000 2.902 9 G HA2 0.263 4.222 3.960 -0.002 0.000 0.240 9 G HA3 0.263 4.222 3.960 -0.002 0.000 0.240 9 G C 0.458 175.383 174.900 0.043 0.000 1.244 9 G CA 0.711 45.834 45.100 0.039 0.000 0.862 9 G HN 1.010 nan 8.290 nan 0.000 0.603 10 S N -0.316 115.400 115.700 0.028 0.000 3.509 10 S HA 0.031 4.500 4.470 -0.002 0.000 0.314 10 S C 1.596 176.192 174.600 -0.007 0.000 0.844 10 S CA 1.615 59.819 58.200 0.008 0.000 1.361 10 S CB -1.167 62.036 63.200 0.005 0.000 1.359 10 S HN 2.829 nan 8.310 nan 0.000 0.501 11 G N 3.377 112.165 108.800 -0.021 0.000 4.391 11 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.210 11 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.210 11 G C 0.609 175.483 174.900 -0.043 0.000 1.547 11 G CA 0.587 45.677 45.100 -0.017 0.000 1.103 11 G HN 0.603 nan 8.290 nan 0.000 0.637 12 E N 0.756 120.936 120.200 -0.032 0.000 2.058 12 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 12 E C 2.630 179.185 176.600 -0.076 0.000 0.997 12 E CA 1.268 57.648 56.400 -0.034 0.000 0.801 12 E CB -0.123 29.566 29.700 -0.018 0.000 0.746 12 E HN 0.512 nan 8.360 nan 0.000 0.450 13 R N -0.093 120.347 120.500 -0.101 0.000 2.241 13 R HA -0.096 4.243 4.340 -0.002 0.000 0.224 13 R C 1.461 177.627 176.300 -0.223 0.000 1.101 13 R CA 0.473 56.480 56.100 -0.154 0.000 0.995 13 R CB 0.055 30.255 30.300 -0.167 0.000 0.870 13 R HN 0.050 nan 8.270 nan 0.000 0.463 14 L N 0.864 121.968 121.223 -0.198 0.000 2.667 14 L HA 0.149 4.487 4.340 -0.002 0.000 0.232 14 L C -0.098 176.632 176.870 -0.233 0.000 1.138 14 L CA 0.432 55.127 54.840 -0.242 0.000 0.921 14 L CB -0.012 41.928 42.059 -0.198 0.000 1.180 14 L HN -0.001 nan 8.230 nan 0.000 0.487 15 E N 1.244 121.314 120.200 -0.217 0.000 2.437 15 E HA -0.043 4.306 4.350 -0.002 0.000 0.263 15 E C -1.460 174.970 176.600 -0.283 0.000 1.030 15 E CA -0.856 55.359 56.400 -0.308 0.000 0.934 15 E CB 0.374 29.933 29.700 -0.235 0.000 0.943 15 E HN 0.070 nan 8.360 nan 0.000 0.444 16 P HA -0.002 nan 4.420 nan 0.000 0.249 16 P C 0.752 177.841 177.300 -0.352 0.000 1.229 16 P CA 0.312 63.052 63.100 -0.599 0.000 0.788 16 P CB 0.206 31.765 31.700 -0.236 0.000 1.072 17 I N 1.427 121.884 120.570 -0.189 0.000 2.335 17 I HA -0.167 4.001 4.170 -0.002 0.000 0.251 17 I C 2.050 178.122 176.117 -0.075 0.000 1.129 17 I CA 1.902 63.144 61.300 -0.097 0.000 1.402 17 I CB -1.928 36.021 38.000 -0.086 0.000 1.069 17 I HN 0.085 nan 8.210 nan 0.000 0.424 18 T N -4.007 110.479 114.554 -0.114 0.000 3.169 18 T HA 0.009 4.357 4.350 -0.002 0.000 0.250 18 T C 1.550 176.290 174.700 0.068 0.000 1.111 18 T CA 0.323 62.398 62.100 -0.042 0.000 1.010 18 T CB -0.856 67.982 68.868 -0.049 0.000 0.984 18 T HN 0.445 nan 8.240 nan 0.000 0.537 19 H N 1.438 120.533 119.070 0.041 0.000 2.457 19 H HA -0.012 4.543 4.556 -0.002 0.000 0.294 19 H C 2.298 177.696 175.328 0.117 0.000 1.064 19 H CA 1.327 57.423 56.048 0.080 0.000 1.330 19 H CB 0.368 30.284 29.762 0.256 0.000 1.395 19 H HN 0.612 nan 8.280 nan 0.000 0.541 20 T N -1.996 112.692 114.554 0.224 0.000 3.004 20 T HA 0.142 4.491 4.350 -0.002 0.000 0.266 20 T C 0.534 175.248 174.700 0.024 0.000 0.986 20 T CA -0.605 61.609 62.100 0.190 0.000 0.902 20 T CB 0.460 69.473 68.868 0.241 0.000 1.118 20 T HN 0.297 nan 8.240 nan 0.000 0.522 21 R N 0.236 120.683 120.500 -0.088 0.000 2.668 21 R HA 0.696 5.035 4.340 -0.002 0.000 0.272 21 R C -3.609 172.541 176.300 -0.249 0.000 1.019 21 R CA -1.919 53.981 56.100 -0.333 0.000 0.894 21 R CB 0.739 30.950 30.300 -0.148 0.000 1.228 21 R HN -0.134 nan 8.270 nan 0.000 0.460 22 P HA 0.126 nan 4.420 nan 0.000 0.275 22 P C -0.568 176.745 177.300 0.022 0.000 1.228 22 P CA -0.580 62.492 63.100 -0.047 0.000 0.786 22 P CB 0.814 32.563 31.700 0.081 0.000 0.927 23 K N 1.487 121.903 120.400 0.027 0.000 2.286 23 K HA -0.152 4.167 4.320 -0.002 0.000 0.203 23 K C 1.718 178.300 176.600 -0.030 0.000 1.045 23 K CA 1.763 58.042 56.287 -0.012 0.000 0.935 23 K CB -1.040 31.439 32.500 -0.035 0.000 0.737 23 K HN 0.348 nan 8.250 nan 0.000 0.460 24 A N 0.688 123.491 122.820 -0.028 0.000 2.070 24 A HA -0.034 4.285 4.320 -0.002 0.000 0.220 24 A C 1.296 178.611 177.584 -0.447 0.000 1.159 24 A CA 0.864 52.782 52.037 -0.200 0.000 0.656 24 A CB -0.570 18.344 19.000 -0.143 0.000 0.800 24 A HN 0.358 nan 8.150 nan 0.000 0.453 25 F N -0.896 119.007 119.950 -0.078 0.000 2.664 25 F HA 0.213 4.738 4.527 -0.002 0.000 0.303 25 F C 0.739 176.513 175.800 -0.044 0.000 1.092 25 F CA -0.486 57.476 58.000 -0.063 0.000 1.305 25 F CB 0.041 38.998 39.000 -0.071 0.000 1.054 25 F HN -0.186 nan 8.300 nan 0.000 0.565 26 V N 4.677 124.615 119.914 0.041 0.000 2.584 26 V HA -0.035 4.083 4.120 -0.002 0.000 0.303 26 V C -1.763 174.333 176.094 0.003 0.000 1.035 26 V CA -0.994 61.305 62.300 -0.002 0.000 1.172 26 V CB 0.009 31.796 31.823 -0.060 0.000 0.896 26 V HN -0.044 nan 8.190 nan 0.000 0.486 27 P HA 0.418 nan 4.420 nan 0.000 0.284 27 P C -0.833 176.437 177.300 -0.049 0.000 1.253 27 P CA -0.323 62.782 63.100 0.009 0.000 0.800 27 P CB 0.994 32.701 31.700 0.012 0.000 0.961 28 I N 3.980 124.536 120.570 -0.023 0.000 2.411 28 I HA 0.224 4.392 4.170 -0.002 0.000 0.284 28 I C 1.095 177.160 176.117 -0.087 0.000 1.012 28 I CA -0.636 60.577 61.300 -0.146 0.000 1.119 28 I CB 0.749 38.525 38.000 -0.374 0.000 1.261 28 I HN 0.401 nan 8.210 nan 0.000 0.448 29 L N 3.441 124.522 121.223 -0.237 0.000 6.032 29 L HA -0.402 3.937 4.340 -0.002 0.000 0.053 29 L C 1.710 178.432 176.870 -0.247 0.000 2.286 29 L CA 1.529 56.078 54.840 -0.486 0.000 1.682 29 L CB -1.204 40.449 42.059 -0.677 0.000 2.737 29 L HN 0.808 nan 8.230 nan 0.000 0.986 30 S N 0.339 115.928 115.700 -0.184 0.000 2.603 30 S HA 0.079 4.548 4.470 -0.002 0.000 0.220 30 S C 0.223 174.829 174.600 0.010 0.000 0.967 30 S CA 0.725 58.938 58.200 0.022 0.000 0.920 30 S CB -0.262 63.023 63.200 0.141 0.000 0.773 30 S HN 0.558 nan 8.310 nan 0.000 0.529 31 K N 0.665 121.065 120.400 0.001 0.000 2.435 31 K HA 0.604 4.923 4.320 -0.002 0.000 0.251 31 K C -3.459 173.173 176.600 0.053 0.000 0.954 31 K CA -2.499 53.769 56.287 -0.032 0.000 0.820 31 K CB 1.586 33.963 32.500 -0.204 0.000 1.292 31 K HN -0.121 nan 8.250 nan 0.000 0.436 32 P HA -0.062 nan 4.420 nan 0.000 0.272 32 P C 0.912 178.265 177.300 0.088 0.000 1.223 32 P CA -0.520 62.622 63.100 0.071 0.000 0.784 32 P CB 0.697 32.469 31.700 0.120 0.000 0.923 33 L N 3.943 125.206 121.223 0.067 0.000 2.010 33 L HA -0.213 4.126 4.340 -0.002 0.000 0.219 33 L C 2.283 179.168 176.870 0.026 0.000 1.077 33 L CA 1.859 56.755 54.840 0.092 0.000 0.773 33 L CB -1.248 40.793 42.059 -0.031 0.000 0.892 33 L HN 0.417 nan 8.230 nan 0.000 0.436 34 I N -0.991 119.485 120.570 -0.157 0.000 2.614 34 I HA -0.272 3.897 4.170 -0.002 0.000 0.258 34 I C 2.365 178.396 176.117 -0.143 0.000 1.189 34 I CA 1.397 62.588 61.300 -0.182 0.000 1.462 34 I CB -0.006 37.791 38.000 -0.337 0.000 1.092 34 I HN 0.539 nan 8.210 nan 0.000 0.442 35 E N -0.009 120.100 120.200 -0.152 0.000 2.152 35 E HA -0.245 4.103 4.350 -0.002 0.000 0.192 35 E C 1.923 178.343 176.600 -0.301 0.000 0.983 35 E CA 1.354 57.638 56.400 -0.195 0.000 0.818 35 E CB -0.211 29.362 29.700 -0.212 0.000 0.758 35 E HN 0.582 nan 8.360 nan 0.000 0.467 36 Y N 1.018 121.152 120.300 -0.277 0.000 2.145 36 Y HA -0.206 4.342 4.550 -0.002 0.000 0.286 36 Y C 2.493 177.936 175.900 -0.763 0.000 1.145 36 Y CA 1.714 59.479 58.100 -0.558 0.000 1.148 36 Y CB -0.272 37.906 38.460 -0.469 0.000 0.981 36 Y HN 0.103 nan 8.280 nan 0.000 0.507 37 Q N 0.058 119.684 119.800 -0.289 0.000 2.030 37 Q HA -0.201 4.138 4.340 -0.002 0.000 0.204 37 Q C 2.314 178.278 176.000 -0.059 0.000 0.986 37 Q CA 2.061 57.769 55.803 -0.159 0.000 0.843 37 Q CB -0.451 28.272 28.738 -0.026 0.000 0.904 37 Q HN 0.523 nan 8.270 nan 0.000 0.420 38 I N 0.837 121.360 120.570 -0.078 0.000 2.264 38 I HA -0.285 3.884 4.170 -0.002 0.000 0.248 38 I C 2.559 178.656 176.117 -0.033 0.000 1.111 38 I CA 1.208 62.483 61.300 -0.040 0.000 1.382 38 I CB -0.242 37.729 38.000 -0.049 0.000 1.060 38 I HN 0.316 nan 8.210 nan 0.000 0.418 39 E N 0.264 120.401 120.200 -0.105 0.000 2.072 39 E HA -0.201 4.148 4.350 -0.002 0.000 0.190 39 E C 2.291 178.939 176.600 0.080 0.000 0.982 39 E CA 1.047 57.407 56.400 -0.067 0.000 0.803 39 E CB 0.024 29.624 29.700 -0.167 0.000 0.755 39 E HN 0.397 nan 8.360 nan 0.000 0.453 40 Y N 1.279 121.609 120.300 0.051 0.000 2.097 40 Y HA -0.246 4.303 4.550 -0.002 0.000 0.282 40 Y C 2.446 178.415 175.900 0.115 0.000 1.152 40 Y CA 0.875 59.044 58.100 0.115 0.000 1.136 40 Y CB -1.089 37.498 38.460 0.211 0.000 0.975 40 Y HN 0.064 nan 8.280 nan 0.000 0.498 41 L N -0.298 121.081 121.223 0.261 0.000 1.978 41 L HA -0.339 4.000 4.340 -0.002 0.000 0.218 41 L C 2.591 179.517 176.870 0.094 0.000 1.075 41 L CA 1.974 56.898 54.840 0.139 0.000 0.767 41 L CB -0.661 41.446 42.059 0.081 0.000 0.890 41 L HN 0.153 nan 8.230 nan 0.000 0.434 42 R N -0.107 120.437 120.500 0.074 0.000 2.148 42 R HA -0.143 4.196 4.340 -0.002 0.000 0.227 42 R C 2.251 178.591 176.300 0.066 0.000 1.103 42 R CA 1.044 57.175 56.100 0.051 0.000 0.983 42 R CB -0.160 30.159 30.300 0.031 0.000 0.874 42 R HN 0.343 nan 8.270 nan 0.000 0.451 43 K N -0.353 120.109 120.400 0.103 0.000 2.283 43 K HA -0.076 4.243 4.320 -0.002 0.000 0.202 43 K C 1.508 178.157 176.600 0.081 0.000 1.048 43 K CA 0.829 57.177 56.287 0.102 0.000 0.948 43 K CB 0.085 32.673 32.500 0.147 0.000 0.742 43 K HN 0.183 nan 8.250 nan 0.000 0.458 44 c N 0.177 118.826 118.600 0.082 0.000 2.626 44 c HA 0.197 4.765 4.570 -0.002 0.000 0.266 44 c C 1.361 175.473 174.090 0.036 0.000 1.317 44 c CA 0.296 56.658 56.329 0.055 0.000 1.716 44 c CB -0.942 41.601 42.510 0.054 0.000 1.819 44 c HN 0.763 nan 8.230 nan 0.000 0.578 45 G N 1.112 109.933 108.800 0.036 0.000 2.136 45 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.242 45 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.242 45 G C -0.114 174.795 174.900 0.014 0.000 0.989 45 G CA -0.213 44.901 45.100 0.023 0.000 0.682 45 G HN 0.560 nan 8.290 nan 0.000 0.522 46 I N 0.135 120.714 120.570 0.016 0.000 2.321 46 I HA 0.473 4.641 4.170 -0.002 0.000 0.291 46 I C 1.156 177.268 176.117 -0.007 0.000 0.998 46 I CA -1.025 60.274 61.300 -0.002 0.000 1.227 46 I CB 1.389 39.385 38.000 -0.006 0.000 1.368 46 I HN -0.044 nan 8.210 nan 0.000 0.466 47 R N 2.082 122.571 120.500 -0.020 0.000 2.412 47 R HA 0.108 4.447 4.340 -0.002 0.000 0.212 47 R C -0.034 176.241 176.300 -0.042 0.000 0.878 47 R CA 0.007 56.094 56.100 -0.022 0.000 1.022 47 R CB 0.064 30.357 30.300 -0.011 0.000 1.265 47 R HN 0.515 nan 8.270 nan 0.000 0.620 48 D N 1.939 122.303 120.400 -0.059 0.000 2.483 48 D HA 0.206 4.844 4.640 -0.002 0.000 0.220 48 D C -0.537 175.662 176.300 -0.168 0.000 1.173 48 D CA -0.008 53.937 54.000 -0.093 0.000 0.964 48 D CB -0.297 40.456 40.800 -0.078 0.000 1.046 48 D HN 0.065 nan 8.370 nan 0.000 0.517 49 I N 1.883 122.362 120.570 -0.153 0.000 2.404 49 I HA 0.274 4.443 4.170 -0.002 0.000 0.293 49 I C 0.279 176.263 176.117 -0.221 0.000 0.992 49 I CA -0.548 60.636 61.300 -0.193 0.000 1.149 49 I CB 2.161 40.100 38.000 -0.101 0.000 1.315 49 I HN -0.015 nan 8.210 nan 0.000 0.446 50 T N 5.214 119.559 114.554 -0.349 0.000 2.824 50 T HA 0.466 4.815 4.350 -0.002 0.000 0.282 50 T C -0.358 174.261 174.700 -0.134 0.000 0.993 50 T CA -0.522 61.416 62.100 -0.269 0.000 0.967 50 T CB 1.904 70.500 68.868 -0.453 0.000 0.960 50 T HN 0.190 nan 8.240 nan 0.000 0.441 51 V N 4.413 124.287 119.914 -0.067 0.000 2.370 51 V HA 0.439 4.557 4.120 -0.002 0.000 0.279 51 V C 0.083 176.127 176.094 -0.084 0.000 1.029 51 V CA -0.847 61.406 62.300 -0.079 0.000 0.870 51 V CB 0.817 32.555 31.823 -0.141 0.000 0.984 51 V HN 0.786 nan 8.190 nan 0.000 0.451 52 I N 6.180 126.734 120.570 -0.027 0.000 2.352 52 I HA 0.441 4.610 4.170 -0.002 0.000 0.290 52 I C 0.208 176.239 176.117 -0.143 0.000 1.036 52 I CA 0.073 61.355 61.300 -0.030 0.000 1.336 52 I CB 1.248 39.279 38.000 0.052 0.000 1.407 52 I HN 0.624 nan 8.210 nan 0.000 0.497 53 V N 2.356 122.158 119.914 -0.187 0.000 3.155 53 V HA 0.757 4.876 4.120 -0.002 0.000 0.313 53 V C 0.011 176.055 176.094 -0.084 0.000 1.162 53 V CA -0.760 61.385 62.300 -0.259 0.000 1.048 53 V CB 1.772 33.238 31.823 -0.594 0.000 1.092 53 V HN 0.703 nan 8.190 nan 0.000 0.447 54 S N 0.282 115.969 115.700 -0.022 0.000 2.632 54 S HA 0.377 4.846 4.470 -0.002 0.000 0.271 54 S C 1.020 175.645 174.600 0.042 0.000 1.260 54 S CA 0.149 58.363 58.200 0.023 0.000 1.010 54 S CB 1.153 64.380 63.200 0.045 0.000 0.965 54 S HN 1.099 nan 8.310 nan 0.000 0.534 55 S N 2.332 118.057 115.700 0.041 0.000 2.370 55 S HA -0.205 4.264 4.470 -0.002 0.000 0.226 55 S C 1.813 176.455 174.600 0.071 0.000 1.033 55 S CA 1.609 59.840 58.200 0.051 0.000 1.011 55 S CB -0.693 62.530 63.200 0.038 0.000 0.852 55 S HN 0.909 nan 8.310 nan 0.000 0.457 56 K N 1.992 122.432 120.400 0.067 0.000 2.077 56 K HA -0.178 4.141 4.320 -0.002 0.000 0.213 56 K C 1.093 177.767 176.600 0.122 0.000 1.051 56 K CA 1.784 58.116 56.287 0.076 0.000 0.929 56 K CB -0.485 32.048 32.500 0.056 0.000 0.715 56 K HN 0.244 nan 8.250 nan 0.000 0.451 57 N N 0.683 119.483 118.700 0.167 0.000 2.299 57 N HA -0.025 4.714 4.740 -0.002 0.000 0.187 57 N C 1.231 176.997 175.510 0.426 0.000 1.099 57 N CA 0.365 53.599 53.050 0.307 0.000 0.867 57 N CB 0.286 39.024 38.487 0.419 0.000 0.974 57 N HN 0.315 nan 8.380 nan 0.000 0.477 58 K N 1.677 122.224 120.400 0.245 0.000 2.089 58 K HA -0.207 4.112 4.320 -0.002 0.000 0.210 58 K C 1.576 178.327 176.600 0.251 0.000 1.048 58 K CA 1.321 57.732 56.287 0.206 0.000 0.926 58 K CB 0.096 32.662 32.500 0.111 0.000 0.714 58 K HN 0.176 nan 8.250 nan 0.000 0.448 59 E N -0.345 119.983 120.200 0.213 0.000 2.072 59 E HA -0.201 4.147 4.350 -0.002 0.000 0.190 59 E C 1.983 178.675 176.600 0.154 0.000 0.982 59 E CA 0.900 57.392 56.400 0.153 0.000 0.803 59 E CB -0.306 29.460 29.700 0.110 0.000 0.755 59 E HN 0.443 nan 8.360 nan 0.000 0.453 60 Y N 0.178 120.524 120.300 0.077 0.000 2.097 60 Y HA -0.282 4.266 4.550 -0.002 0.000 0.282 60 Y C 2.088 177.925 175.900 -0.106 0.000 1.152 60 Y CA 2.286 60.343 58.100 -0.070 0.000 1.136 60 Y CB -0.438 37.943 38.460 -0.132 0.000 0.975 60 Y HN 0.023 nan 8.280 nan 0.000 0.498 61 F N 0.291 120.407 119.950 0.278 0.000 2.075 61 F HA -0.219 4.307 4.527 -0.002 0.000 0.297 61 F C 2.482 178.370 175.800 0.147 0.000 1.113 61 F CA 1.965 60.147 58.000 0.303 0.000 1.218 61 F CB -0.693 38.489 39.000 0.304 0.000 0.984 61 F HN 0.035 nan 8.300 nan 0.000 0.472 62 E N 0.222 120.596 120.200 0.290 0.000 2.097 62 E HA -0.257 4.092 4.350 -0.002 0.000 0.196 62 E C 2.071 178.707 176.600 0.060 0.000 1.000 62 E CA 1.595 58.085 56.400 0.149 0.000 0.804 62 E CB -0.065 29.702 29.700 0.111 0.000 0.740 62 E HN 0.309 nan 8.360 nan 0.000 0.454 63 K N -0.025 120.366 120.400 -0.016 0.000 2.097 63 K HA -0.085 4.233 4.320 -0.002 0.000 0.205 63 K C 1.974 178.494 176.600 -0.135 0.000 1.050 63 K CA 0.930 57.154 56.287 -0.105 0.000 0.938 63 K CB 0.179 32.561 32.500 -0.196 0.000 0.718 63 K HN -0.081 nan 8.250 nan 0.000 0.442 64 K N 0.207 120.506 120.400 -0.169 0.000 2.166 64 K HA 0.110 4.429 4.320 -0.002 0.000 0.201 64 K C 0.483 177.114 176.600 0.052 0.000 1.052 64 K CA 0.450 56.654 56.287 -0.138 0.000 0.969 64 K CB 0.319 32.599 32.500 -0.368 0.000 0.761 64 K HN 0.106 nan 8.250 nan 0.000 0.459 65 L N 2.321 123.625 121.223 0.136 0.000 2.255 65 L HA 0.180 4.518 4.340 -0.002 0.000 0.289 65 L C 1.311 178.234 176.870 0.088 0.000 1.046 65 L CA -0.448 54.485 54.840 0.154 0.000 0.816 65 L CB 1.417 43.620 42.059 0.240 0.000 1.197 65 L HN -0.081 nan 8.230 nan 0.000 0.427 66 K N 2.744 123.176 120.400 0.053 0.000 1.965 66 K HA -0.152 4.167 4.320 -0.002 0.000 0.218 66 K C 0.362 176.980 176.600 0.030 0.000 1.048 66 K CA 1.822 58.128 56.287 0.031 0.000 0.960 66 K CB 0.186 32.695 32.500 0.016 0.000 0.732 66 K HN 0.540 nan 8.250 nan 0.000 0.444 67 E N 0.336 120.550 120.200 0.024 0.000 3.351 67 E HA 0.256 4.605 4.350 -0.002 0.000 0.220 67 E C -0.969 175.640 176.600 0.013 0.000 1.150 67 E CA -0.169 56.241 56.400 0.016 0.000 1.359 67 E CB 0.609 30.313 29.700 0.008 0.000 1.365 67 E HN 0.140 nan 8.360 nan 0.000 0.434 68 I N 0.470 121.056 120.570 0.027 0.000 2.647 68 I HA 0.302 4.471 4.170 -0.002 0.000 0.295 68 I C -0.005 176.125 176.117 0.022 0.000 1.078 68 I CA -0.840 60.471 61.300 0.018 0.000 1.048 68 I CB 2.262 40.288 38.000 0.044 0.000 1.239 68 I HN -0.010 nan 8.210 nan 0.000 0.421 69 S N 5.549 121.243 115.700 -0.010 0.000 2.489 69 S HA 0.596 5.065 4.470 -0.002 0.000 0.277 69 S C -0.179 174.421 174.600 -0.000 0.000 1.230 69 S CA -0.356 57.840 58.200 -0.006 0.000 1.053 69 S CB 0.761 63.941 63.200 -0.033 0.000 0.955 69 S HN 0.285 nan 8.310 nan 0.000 0.488 70 I N 3.177 123.760 120.570 0.023 0.000 2.404 70 I HA 0.451 4.619 4.170 -0.002 0.000 0.293 70 I C -0.648 175.475 176.117 0.010 0.000 0.992 70 I CA -0.408 60.897 61.300 0.008 0.000 1.149 70 I CB 1.736 39.766 38.000 0.051 0.000 1.315 70 I HN 0.268 nan 8.210 nan 0.000 0.446 71 V N 4.455 124.367 119.914 -0.005 0.000 2.525 71 V HA 0.398 4.516 4.120 -0.002 0.000 0.299 71 V C 0.083 176.178 176.094 0.002 0.000 1.034 71 V CA -0.748 61.568 62.300 0.027 0.000 0.863 71 V CB 2.136 34.009 31.823 0.082 0.000 0.999 71 V HN 0.849 nan 8.190 nan 0.000 0.423 72 T N 2.053 116.612 114.554 0.009 0.000 2.913 72 T HA 0.457 4.806 4.350 -0.002 0.000 0.297 72 T C -0.165 174.544 174.700 0.015 0.000 1.029 72 T CA -0.351 61.750 62.100 0.003 0.000 1.104 72 T CB 1.330 70.208 68.868 0.017 0.000 0.964 72 T HN 0.759 nan 8.240 nan 0.000 0.532 73 Q N 1.495 121.302 119.800 0.011 0.000 2.306 73 Q HA 0.222 4.560 4.340 -0.002 0.000 0.241 73 Q C -0.272 175.742 176.000 0.023 0.000 0.948 73 Q CA -0.886 54.929 55.803 0.021 0.000 0.886 73 Q CB 0.635 29.386 28.738 0.020 0.000 1.227 73 Q HN 0.502 nan 8.270 nan 0.000 0.457 74 K N 3.222 123.636 120.400 0.024 0.000 2.473 74 K HA -0.122 4.197 4.320 -0.002 0.000 0.277 74 K C -0.432 176.180 176.600 0.021 0.000 1.052 74 K CA 0.578 56.878 56.287 0.021 0.000 1.114 74 K CB 0.402 32.915 32.500 0.022 0.000 0.869 74 K HN 0.692 nan 8.250 nan 0.000 0.481 75 D N 1.678 122.089 120.400 0.018 0.000 2.213 75 D HA -0.113 4.526 4.640 -0.002 0.000 0.205 75 D C 0.907 177.216 176.300 0.016 0.000 0.961 75 D CA 0.959 54.970 54.000 0.018 0.000 0.853 75 D CB 0.137 40.947 40.800 0.017 0.000 0.967 75 D HN 0.577 nan 8.370 nan 0.000 0.496 76 D N 0.465 120.873 120.400 0.014 0.000 2.403 76 D HA -0.094 4.545 4.640 -0.002 0.000 0.227 76 D C 0.789 177.097 176.300 0.015 0.000 0.995 76 D CA 0.570 54.577 54.000 0.013 0.000 0.928 76 D CB -0.425 40.381 40.800 0.010 0.000 0.887 76 D HN 0.378 nan 8.370 nan 0.000 0.529 77 I N -3.755 116.826 120.570 0.018 0.000 3.102 77 I HA 0.540 4.708 4.170 -0.002 0.000 0.310 77 I C -1.025 175.106 176.117 0.025 0.000 1.246 77 I CA -1.499 59.814 61.300 0.021 0.000 0.979 77 I CB 2.603 40.617 38.000 0.023 0.000 1.267 77 I HN -0.195 nan 8.210 nan 0.000 0.451 78 K N 1.870 122.286 120.400 0.027 0.000 2.508 78 K HA 0.923 5.241 4.320 -0.002 0.000 0.260 78 K C -0.683 175.940 176.600 0.038 0.000 0.949 78 K CA -0.412 55.894 56.287 0.031 0.000 0.834 78 K CB 2.764 35.280 32.500 0.026 0.000 1.365 78 K HN 1.267 nan 8.250 nan 0.000 0.437 79 G N 0.206 109.035 108.800 0.048 0.000 2.362 79 G HA2 0.008 3.967 3.960 -0.002 0.000 0.288 79 G HA3 0.008 3.967 3.960 -0.002 0.000 0.288 79 G C 0.273 175.231 174.900 0.097 0.000 1.305 79 G CA -0.007 45.130 45.100 0.063 0.000 0.910 79 G HN 0.705 nan 8.290 nan 0.000 0.518 80 T N -2.736 111.898 114.554 0.133 0.000 2.976 80 T HA 0.260 4.609 4.350 -0.002 0.000 0.257 80 T C 2.315 177.110 174.700 0.158 0.000 1.051 80 T CA 2.003 64.239 62.100 0.227 0.000 1.141 80 T CB -0.057 69.032 68.868 0.368 0.000 0.881 80 T HN 1.587 nan 8.240 nan 0.000 0.461 81 G N 0.657 109.527 108.800 0.116 0.000 2.551 81 G HA2 0.334 4.293 3.960 -0.002 0.000 0.216 81 G HA3 0.334 4.293 3.960 -0.002 0.000 0.216 81 G C 1.725 176.663 174.900 0.064 0.000 1.137 81 G CA 0.431 45.578 45.100 0.079 0.000 0.798 81 G HN 0.683 nan 8.290 nan 0.000 0.536 82 A N 0.895 123.752 122.820 0.062 0.000 2.119 82 A HA 0.475 4.794 4.320 -0.002 0.000 0.217 82 A C 2.629 180.243 177.584 0.050 0.000 1.153 82 A CA 1.641 53.709 52.037 0.051 0.000 0.692 82 A CB -0.346 18.680 19.000 0.044 0.000 0.799 82 A HN 0.526 nan 8.150 nan 0.000 0.458 83 A N 0.846 123.700 122.820 0.057 0.000 1.873 83 A HA -0.035 4.284 4.320 -0.002 0.000 0.215 83 A C 1.821 179.429 177.584 0.041 0.000 1.186 83 A CA 1.447 53.514 52.037 0.051 0.000 0.616 83 A CB -0.640 18.397 19.000 0.061 0.000 0.823 83 A HN 0.762 nan 8.150 nan 0.000 0.442 84 I N -2.091 118.499 120.570 0.034 0.000 3.812 84 I HA 0.170 4.338 4.170 -0.002 0.000 0.320 84 I C 1.169 177.340 176.117 0.090 0.000 1.276 84 I CA 0.024 61.337 61.300 0.022 0.000 1.164 84 I CB -0.101 37.886 38.000 -0.023 0.000 1.009 84 I HN 0.083 nan 8.210 nan 0.000 0.431 85 L N 0.742 122.008 121.223 0.072 0.000 2.622 85 L HA 0.019 4.358 4.340 -0.002 0.000 0.233 85 L C 1.251 178.144 176.870 0.038 0.000 1.156 85 L CA 0.883 55.761 54.840 0.063 0.000 0.866 85 L CB -0.112 41.974 42.059 0.045 0.000 0.980 85 L HN 0.348 nan 8.230 nan 0.000 0.448 86 S N -0.585 115.141 115.700 0.043 0.000 2.593 86 S HA 0.275 4.744 4.470 -0.002 0.000 0.236 86 S C 0.763 175.397 174.600 0.057 0.000 0.991 86 S CA -0.346 57.881 58.200 0.045 0.000 0.963 86 S CB 0.527 63.760 63.200 0.054 0.000 0.865 86 S HN 0.283 nan 8.310 nan 0.000 0.488 87 A N 2.181 125.015 122.820 0.023 0.000 2.454 87 A HA 0.355 4.674 4.320 -0.002 0.000 0.260 87 A C 0.392 177.992 177.584 0.028 0.000 1.106 87 A CA -0.044 51.955 52.037 -0.063 0.000 0.780 87 A CB 0.132 19.122 19.000 -0.016 0.000 1.044 87 A HN 0.328 nan 8.150 nan 0.000 0.498 88 K N 2.503 123.013 120.400 0.183 0.000 3.045 88 K HA 0.313 4.632 4.320 -0.002 0.000 0.214 88 K C -1.075 175.739 176.600 0.357 0.000 1.213 88 K CA 0.043 56.450 56.287 0.200 0.000 1.111 88 K CB 0.038 32.676 32.500 0.230 0.000 1.454 88 K HN 0.684 nan 8.250 nan 0.000 0.498 89 F N -1.416 118.619 119.950 0.142 0.000 2.576 89 F HA 0.533 5.059 4.527 -0.002 0.000 0.313 89 F C -0.812 175.086 175.800 0.163 0.000 1.078 89 F CA -0.999 57.129 58.000 0.213 0.000 0.921 89 F CB 1.241 40.437 39.000 0.327 0.000 1.232 89 F HN -0.116 nan 8.300 nan 0.000 0.459 90 N N 2.098 120.929 118.700 0.217 0.000 2.525 90 N HA 0.365 5.104 4.740 -0.002 0.000 0.288 90 N C -0.710 175.019 175.510 0.366 0.000 1.242 90 N CA -0.084 53.049 53.050 0.138 0.000 0.905 90 N CB 1.087 39.611 38.487 0.062 0.000 1.258 90 N HN 0.912 nan 8.380 nan 0.000 0.551 91 D N 0.117 120.667 120.400 0.249 0.000 4.372 91 D HA -0.260 4.378 4.640 -0.002 0.000 0.169 91 D C -0.390 176.123 176.300 0.354 0.000 0.680 91 D CA 1.630 55.773 54.000 0.238 0.000 1.152 91 D CB -0.577 40.328 40.800 0.174 0.000 0.585 91 D HN 0.688 nan 8.370 nan 0.000 0.493 92 E N 0.774 121.162 120.200 0.313 0.000 2.340 92 E HA 0.751 5.100 4.350 -0.002 0.000 0.273 92 E C -0.995 175.505 176.600 -0.167 0.000 0.891 92 E CA -0.616 55.860 56.400 0.127 0.000 0.757 92 E CB 2.652 32.381 29.700 0.048 0.000 1.231 92 E HN 0.576 nan 8.360 nan 0.000 0.439 93 A N 1.799 124.303 122.820 -0.528 0.000 2.486 93 A HA 0.577 4.896 4.320 -0.002 0.000 0.300 93 A C -1.683 175.734 177.584 -0.279 0.000 1.048 93 A CA -0.693 51.026 52.037 -0.530 0.000 0.696 93 A CB 1.139 19.477 19.000 -1.103 0.000 1.278 93 A HN 0.493 nan 8.150 nan 0.000 0.405 94 L N 2.204 123.352 121.223 -0.124 0.000 2.281 94 L HA 0.611 4.950 4.340 -0.002 0.000 0.285 94 L C -1.186 175.662 176.870 -0.036 0.000 1.074 94 L CA -0.101 54.694 54.840 -0.076 0.000 0.817 94 L CB 0.551 42.575 42.059 -0.059 0.000 1.168 94 L HN 0.539 nan 8.230 nan 0.000 0.434 95 I N 6.599 127.130 120.570 -0.064 0.000 2.362 95 I HA 0.464 4.632 4.170 -0.002 0.000 0.289 95 I C -0.167 175.794 176.117 -0.260 0.000 0.994 95 I CA -0.383 60.855 61.300 -0.104 0.000 1.158 95 I CB 1.426 39.383 38.000 -0.072 0.000 1.315 95 I HN 0.511 nan 8.210 nan 0.000 0.451 96 I N 2.683 123.105 120.570 -0.247 0.000 2.785 96 I HA 0.566 4.735 4.170 -0.002 0.000 0.302 96 I C -1.387 174.543 176.117 -0.312 0.000 1.069 96 I CA -0.951 60.179 61.300 -0.283 0.000 1.045 96 I CB 1.992 39.948 38.000 -0.073 0.000 1.236 96 I HN 0.226 nan 8.210 nan 0.000 0.429 97 Y N 2.612 122.857 120.300 -0.092 0.000 2.319 97 Y HA 0.402 4.951 4.550 -0.002 0.000 0.328 97 Y C 1.593 177.479 175.900 -0.023 0.000 1.133 97 Y CA 0.327 58.394 58.100 -0.055 0.000 1.265 97 Y CB 1.732 40.152 38.460 -0.067 0.000 1.218 97 Y HN 0.798 nan 8.280 nan 0.000 0.508 98 G N 0.921 109.807 108.800 0.143 0.000 2.776 98 G HA2 -0.153 3.805 3.960 -0.002 0.000 0.209 98 G HA3 -0.153 3.805 3.960 -0.002 0.000 0.209 98 G C 0.290 175.211 174.900 0.034 0.000 1.145 98 G CA 0.628 45.771 45.100 0.072 0.000 0.791 98 G HN 0.744 nan 8.290 nan 0.000 0.530 99 D N -0.463 119.952 120.400 0.025 0.000 2.501 99 D HA 0.153 4.792 4.640 -0.002 0.000 0.224 99 D C 0.546 176.770 176.300 -0.127 0.000 1.202 99 D CA -0.421 53.545 54.000 -0.056 0.000 0.829 99 D CB -0.274 40.478 40.800 -0.080 0.000 1.023 99 D HN 0.202 nan 8.370 nan 0.000 0.499 100 L N 0.281 121.448 121.223 -0.093 0.000 2.325 100 L HA 0.505 4.844 4.340 -0.002 0.000 0.279 100 L C -0.681 176.107 176.870 -0.137 0.000 1.054 100 L CA -1.204 53.502 54.840 -0.223 0.000 0.804 100 L CB 1.102 43.112 42.059 -0.080 0.000 1.200 100 L HN -0.107 nan 8.230 nan 0.000 0.436 101 F N 4.348 124.040 119.950 -0.431 0.000 2.467 101 F HA 0.649 5.174 4.527 -0.002 0.000 0.336 101 F C -0.780 174.825 175.800 -0.326 0.000 1.123 101 F CA -1.111 56.656 58.000 -0.388 0.000 0.964 101 F CB 1.142 39.926 39.000 -0.361 0.000 1.136 101 F HN 0.266 nan 8.300 nan 0.000 0.447 102 F N 2.172 121.606 119.950 -0.860 0.000 2.551 102 F HA 0.500 5.026 4.527 -0.002 0.000 0.316 102 F C 0.581 175.961 175.800 -0.699 0.000 1.089 102 F CA -0.734 56.896 58.000 -0.617 0.000 0.915 102 F CB 1.098 39.839 39.000 -0.431 0.000 1.186 102 F HN 0.357 nan 8.300 nan 0.000 0.456 103 S N 0.828 116.379 115.700 -0.248 0.000 2.436 103 S HA 0.037 4.505 4.470 -0.002 0.000 0.228 103 S C 0.062 174.585 174.600 -0.128 0.000 1.014 103 S CA 0.675 58.778 58.200 -0.160 0.000 0.950 103 S CB -1.095 62.117 63.200 0.020 0.000 0.784 103 S HN 0.873 nan 8.310 nan 0.000 0.504 104 N N 0.086 118.761 118.700 -0.041 0.000 2.277 104 N HA 0.312 5.051 4.740 -0.002 0.000 0.286 104 N C 0.023 175.486 175.510 -0.080 0.000 1.140 104 N CA -0.730 52.230 53.050 -0.150 0.000 0.799 104 N CB 1.318 39.790 38.487 -0.025 0.000 1.596 104 N HN -0.004 nan 8.380 nan 0.000 0.473 105 E N 1.904 121.984 120.200 -0.201 0.000 2.489 105 E HA -0.027 4.322 4.350 -0.002 0.000 0.193 105 E C 0.364 176.958 176.600 -0.011 0.000 1.057 105 E CA 0.370 56.751 56.400 -0.031 0.000 0.866 105 E CB -0.053 29.679 29.700 0.054 0.000 0.916 105 E HN 0.679 nan 8.360 nan 0.000 0.500 106 K N 0.887 121.275 120.400 -0.020 0.000 2.218 106 K HA -0.148 4.171 4.320 -0.002 0.000 0.205 106 K C 1.654 178.237 176.600 -0.027 0.000 1.046 106 K CA 1.469 57.743 56.287 -0.022 0.000 0.933 106 K CB 0.080 32.558 32.500 -0.037 0.000 0.728 106 K HN 0.192 nan 8.250 nan 0.000 0.454 107 E N 0.585 120.771 120.200 -0.022 0.000 2.170 107 E HA -0.043 4.306 4.350 -0.002 0.000 0.191 107 E C 2.114 178.681 176.600 -0.054 0.000 0.981 107 E CA 0.629 57.014 56.400 -0.025 0.000 0.830 107 E CB -0.073 29.655 29.700 0.047 0.000 0.775 107 E HN 0.359 nan 8.360 nan 0.000 0.470 108 I N 0.911 121.435 120.570 -0.078 0.000 2.233 108 I HA -0.247 3.922 4.170 -0.002 0.000 0.243 108 I C 2.373 178.470 176.117 -0.033 0.000 1.093 108 I CA 0.704 61.958 61.300 -0.078 0.000 1.380 108 I CB -0.312 37.642 38.000 -0.077 0.000 1.067 108 I HN 0.078 nan 8.210 nan 0.000 0.413 109 c N 0.439 119.032 118.600 -0.012 0.000 2.403 109 c HA -0.191 4.378 4.570 -0.002 0.000 0.282 109 c C 2.521 176.605 174.090 -0.010 0.000 1.297 109 c CA 1.634 57.962 56.329 -0.001 0.000 1.785 109 c CB -1.915 40.600 42.510 0.009 0.000 1.963 109 c HN 0.591 nan 8.230 nan 0.000 0.507 110 N N 0.300 118.989 118.700 -0.018 0.000 2.220 110 N HA 0.015 4.753 4.740 -0.002 0.000 0.182 110 N C 1.715 177.212 175.510 -0.021 0.000 1.023 110 N CA 0.478 53.517 53.050 -0.019 0.000 0.856 110 N CB -0.183 38.289 38.487 -0.025 0.000 0.997 110 N HN 0.448 nan 8.380 nan 0.000 0.429 111 I N 1.660 122.212 120.570 -0.030 0.000 2.264 111 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 111 I C 1.799 177.901 176.117 -0.025 0.000 1.111 111 I CA 1.083 62.365 61.300 -0.031 0.000 1.382 111 I CB -0.123 37.851 38.000 -0.043 0.000 1.060 111 I HN 0.366 nan 8.210 nan 0.000 0.418 112 I N -1.680 118.877 120.570 -0.022 0.000 3.001 112 I HA -0.116 4.053 4.170 -0.002 0.000 0.268 112 I C 1.975 178.087 176.117 -0.008 0.000 1.267 112 I CA 1.331 62.621 61.300 -0.017 0.000 1.472 112 I CB -1.029 36.962 38.000 -0.014 0.000 1.089 112 I HN 0.225 nan 8.210 nan 0.000 0.468 113 T N -0.646 113.903 114.554 -0.007 0.000 3.129 113 T HA 0.331 4.680 4.350 -0.002 0.000 0.251 113 T C 0.660 175.359 174.700 -0.002 0.000 1.117 113 T CA -0.097 62.002 62.100 -0.002 0.000 1.034 113 T CB -0.382 68.484 68.868 -0.003 0.000 0.968 113 T HN 0.269 nan 8.240 nan 0.000 0.526 114 L N 1.240 122.460 121.223 -0.005 0.000 2.325 114 L HA 0.511 4.849 4.340 -0.002 0.000 0.279 114 L C 1.534 178.404 176.870 0.002 0.000 1.054 114 L CA -0.890 53.948 54.840 -0.004 0.000 0.804 114 L CB 1.687 43.740 42.059 -0.010 0.000 1.200 114 L HN -0.005 nan 8.230 nan 0.000 0.436 115 K N 1.473 121.877 120.400 0.007 0.000 2.186 115 K HA -0.014 4.304 4.320 -0.002 0.000 0.202 115 K C 0.213 176.822 176.600 0.014 0.000 1.052 115 K CA 0.631 56.927 56.287 0.015 0.000 0.965 115 K CB 0.359 32.871 32.500 0.020 0.000 0.746 115 K HN 0.625 nan 8.250 nan 0.000 0.457 116 E N 1.213 121.418 120.200 0.008 0.000 2.371 116 E HA 0.101 4.449 4.350 -0.002 0.000 0.257 116 E C -0.634 175.956 176.600 -0.017 0.000 1.134 116 E CA -0.600 55.802 56.400 0.005 0.000 0.919 116 E CB 0.324 30.028 29.700 0.007 0.000 1.025 116 E HN 0.103 nan 8.360 nan 0.000 0.438 117 N N 0.668 119.346 118.700 -0.036 0.000 2.447 117 N HA 0.210 4.949 4.740 -0.002 0.000 0.263 117 N C -0.818 174.656 175.510 -0.060 0.000 1.226 117 N CA 0.250 53.259 53.050 -0.068 0.000 0.906 117 N CB 0.846 39.263 38.487 -0.118 0.000 1.060 117 N HN 0.516 nan 8.380 nan 0.000 0.468 118 A N 2.910 125.699 122.820 -0.053 0.000 2.435 118 A HA 0.850 5.169 4.320 -0.002 0.000 0.296 118 A C -0.590 176.981 177.584 -0.021 0.000 1.147 118 A CA -0.611 51.401 52.037 -0.040 0.000 0.775 118 A CB 1.654 20.637 19.000 -0.029 0.000 1.340 118 A HN 0.610 nan 8.150 nan 0.000 0.427 119 I N 0.360 120.926 120.570 -0.008 0.000 2.722 119 I HA 0.305 4.474 4.170 -0.002 0.000 0.292 119 I C -1.350 174.769 176.117 0.004 0.000 1.267 119 I CA -0.367 60.963 61.300 0.051 0.000 1.036 119 I CB 2.077 40.088 38.000 0.019 0.000 1.281 119 I HN 0.575 nan 8.210 nan 0.000 0.423 120 I N 4.503 125.066 120.570 -0.012 0.000 2.396 120 I HA 0.507 4.676 4.170 -0.002 0.000 0.292 120 I C 0.537 176.567 176.117 -0.145 0.000 0.999 120 I CA -0.147 61.099 61.300 -0.090 0.000 1.310 120 I CB 1.585 39.500 38.000 -0.142 0.000 1.404 120 I HN 0.590 nan 8.210 nan 0.000 0.496 121 G N 4.701 113.409 108.800 -0.155 0.000 2.542 121 G HA2 0.596 4.554 3.960 -0.002 0.000 0.311 121 G HA3 0.596 4.554 3.960 -0.002 0.000 0.311 121 G C -1.723 173.034 174.900 -0.239 0.000 1.298 121 G CA -0.444 44.526 45.100 -0.217 0.000 0.973 121 G HN 0.414 nan 8.290 nan 0.000 0.487 122 V N 1.510 121.192 119.914 -0.388 0.000 2.735 122 V HA 0.618 4.736 4.120 -0.002 0.000 0.310 122 V C -0.640 175.283 176.094 -0.285 0.000 1.061 122 V CA -1.126 60.965 62.300 -0.349 0.000 0.913 122 V CB 2.005 33.435 31.823 -0.655 0.000 1.005 122 V HN 0.666 nan 8.190 nan 0.000 0.428 123 K N 5.004 125.315 120.400 -0.149 0.000 2.284 123 K HA 0.487 4.806 4.320 -0.002 0.000 0.287 123 K C -0.582 175.983 176.600 -0.059 0.000 1.081 123 K CA -0.294 55.936 56.287 -0.094 0.000 0.910 123 K CB 1.356 33.828 32.500 -0.047 0.000 1.088 123 K HN 0.671 nan 8.250 nan 0.000 0.478 124 V N -0.023 119.859 119.914 -0.053 0.000 2.547 124 V HA 0.302 4.421 4.120 -0.002 0.000 0.299 124 V C 0.652 176.788 176.094 0.070 0.000 1.040 124 V CA -0.751 61.572 62.300 0.037 0.000 0.913 124 V CB 1.755 33.634 31.823 0.093 0.000 0.992 124 V HN 0.705 nan 8.190 nan 0.000 0.449 125 S N 1.937 117.692 115.700 0.091 0.000 2.767 125 S HA 0.211 4.680 4.470 -0.002 0.000 0.253 125 S C 0.427 175.080 174.600 0.088 0.000 1.082 125 S CA 0.069 58.315 58.200 0.078 0.000 1.148 125 S CB -1.363 61.880 63.200 0.072 0.000 0.808 125 S HN 1.373 nan 8.310 nan 0.000 0.466 126 N N -1.240 117.527 118.700 0.112 0.000 2.657 126 N HA 0.212 4.950 4.740 -0.002 0.000 0.234 126 N C -3.202 172.381 175.510 0.122 0.000 1.433 126 N CA -1.126 51.984 53.050 0.100 0.000 1.078 126 N CB -0.303 38.245 38.487 0.100 0.000 1.508 126 N HN 0.085 nan 8.380 nan 0.000 0.547 127 P HA 0.051 nan 4.420 nan 0.000 0.251 127 P C 1.041 178.400 177.300 0.098 0.000 1.251 127 P CA 0.367 63.547 63.100 0.134 0.000 0.763 127 P CB 0.254 31.994 31.700 0.067 0.000 1.067 128 K N -0.328 120.095 120.400 0.040 0.000 2.107 128 K HA -0.237 4.082 4.320 -0.002 0.000 0.211 128 K C 1.445 178.043 176.600 -0.002 0.000 1.049 128 K CA 2.067 58.355 56.287 0.001 0.000 0.927 128 K CB -0.048 32.436 32.500 -0.026 0.000 0.714 128 K HN 0.172 nan 8.250 nan 0.000 0.452 129 D N -3.424 116.969 120.400 -0.012 0.000 1.810 129 D HA -0.020 4.618 4.640 -0.002 0.000 0.468 129 D C -1.135 174.947 176.300 -0.364 0.000 1.071 129 D CA -0.026 53.866 54.000 -0.179 0.000 1.103 129 D CB 0.700 41.367 40.800 -0.222 0.000 1.846 129 D HN 0.170 nan 8.370 nan 0.000 0.522 130 Y N -0.341 119.962 120.300 0.006 0.000 2.650 130 Y HA 0.008 4.556 4.550 -0.002 0.000 0.025 130 Y C 0.535 176.423 175.900 -0.019 0.000 1.872 130 Y CA -0.413 57.686 58.100 -0.002 0.000 1.319 130 Y CB -1.046 37.415 38.460 0.002 0.000 1.976 130 Y HN 0.120 nan 8.280 nan 0.000 0.273 131 G N 2.795 111.682 108.800 0.144 0.000 2.334 131 G HA2 0.427 4.385 3.960 -0.002 0.000 0.261 131 G HA3 0.427 4.385 3.960 -0.002 0.000 0.261 131 G C -0.032 174.887 174.900 0.031 0.000 1.257 131 G CA -0.425 44.711 45.100 0.061 0.000 0.935 131 G HN 0.550 nan 8.290 nan 0.000 0.480 132 V N 3.627 123.553 119.914 0.019 0.000 2.607 132 V HA 0.314 4.433 4.120 -0.002 0.000 0.289 132 V C 0.546 176.627 176.094 -0.021 0.000 1.053 132 V CA -0.692 61.607 62.300 -0.003 0.000 0.996 132 V CB 1.413 33.239 31.823 0.005 0.000 0.995 132 V HN 0.536 nan 8.190 nan 0.000 0.476 133 L N 4.471 125.671 121.223 -0.039 0.000 2.255 133 L HA 0.390 4.728 4.340 -0.002 0.000 0.289 133 L C -0.388 176.460 176.870 -0.037 0.000 1.046 133 L CA -0.597 54.217 54.840 -0.043 0.000 0.816 133 L CB 1.423 43.446 42.059 -0.060 0.000 1.197 133 L HN 0.456 nan 8.230 nan 0.000 0.427 134 V N 5.416 125.310 119.914 -0.032 0.000 2.387 134 V HA 0.176 4.295 4.120 -0.002 0.000 0.260 134 V C 0.433 176.507 176.094 -0.032 0.000 1.054 134 V CA -0.228 62.055 62.300 -0.029 0.000 0.967 134 V CB 0.518 32.326 31.823 -0.024 0.000 1.036 134 V HN 0.525 nan 8.190 nan 0.000 0.481 135 L N 5.392 126.596 121.223 -0.031 0.000 2.265 135 L HA 0.359 4.698 4.340 -0.002 0.000 0.288 135 L C 0.650 177.503 176.870 -0.027 0.000 1.058 135 L CA -0.706 54.115 54.840 -0.032 0.000 0.809 135 L CB 1.074 43.113 42.059 -0.032 0.000 1.179 135 L HN 0.776 nan 8.230 nan 0.000 0.429 136 D N 1.608 121.992 120.400 -0.027 0.000 2.352 136 D HA -0.124 4.514 4.640 -0.002 0.000 0.238 136 D C 1.061 177.348 176.300 -0.021 0.000 1.286 136 D CA -0.162 53.824 54.000 -0.024 0.000 0.923 136 D CB 0.355 41.140 40.800 -0.025 0.000 1.146 136 D HN 0.626 nan 8.370 nan 0.000 0.471 137 N N -0.831 117.858 118.700 -0.019 0.000 2.405 137 N HA -0.315 4.424 4.740 -0.002 0.000 0.189 137 N C 1.275 176.775 175.510 -0.017 0.000 1.021 137 N CA 1.403 54.443 53.050 -0.016 0.000 0.891 137 N CB -0.148 38.331 38.487 -0.014 0.000 0.955 137 N HN 0.538 nan 8.380 nan 0.000 0.443 138 Q N -1.263 118.526 119.800 -0.018 0.000 2.189 138 Q HA 0.205 4.543 4.340 -0.002 0.000 0.223 138 Q C -0.482 175.505 176.000 -0.021 0.000 0.828 138 Q CA -0.195 55.597 55.803 -0.018 0.000 0.967 138 Q CB 0.559 29.286 28.738 -0.017 0.000 1.139 138 Q HN 0.304 nan 8.270 nan 0.000 0.497 139 N N -0.251 118.435 118.700 -0.023 0.000 2.967 139 N HA -0.148 4.590 4.740 -0.002 0.000 0.241 139 N C -1.064 174.428 175.510 -0.030 0.000 0.983 139 N CA 0.758 53.792 53.050 -0.027 0.000 0.918 139 N CB -1.494 36.977 38.487 -0.026 0.000 1.109 139 N HN 0.269 nan 8.380 nan 0.000 0.567 140 N N 0.671 119.353 118.700 -0.030 0.000 2.418 140 N HA 0.330 5.069 4.740 -0.002 0.000 0.283 140 N C 0.315 175.801 175.510 -0.039 0.000 1.267 140 N CA -0.510 52.519 53.050 -0.034 0.000 0.975 140 N CB 0.620 39.089 38.487 -0.030 0.000 1.167 140 N HN 0.173 nan 8.380 nan 0.000 0.581 141 L N 0.384 121.579 121.223 -0.047 0.000 2.319 141 L HA 0.130 4.469 4.340 -0.002 0.000 0.280 141 L C 1.327 178.167 176.870 -0.050 0.000 1.099 141 L CA 0.452 55.260 54.840 -0.053 0.000 0.828 141 L CB 0.830 42.848 42.059 -0.069 0.000 1.150 141 L HN 0.479 nan 8.230 nan 0.000 0.442 142 S N 4.034 119.707 115.700 -0.044 0.000 2.310 142 S HA 0.190 4.658 4.470 -0.002 0.000 0.205 142 S C 0.274 174.847 174.600 -0.044 0.000 1.020 142 S CA 0.812 58.989 58.200 -0.040 0.000 0.939 142 S CB 0.152 63.333 63.200 -0.031 0.000 0.919 142 S HN 0.774 nan 8.310 nan 0.000 0.501 143 K N -0.567 119.808 120.400 -0.041 0.000 2.499 143 K HA 0.544 4.862 4.320 -0.002 0.000 0.277 143 K C -1.880 174.697 176.600 -0.038 0.000 1.025 143 K CA -0.850 55.412 56.287 -0.042 0.000 0.900 143 K CB 0.921 33.402 32.500 -0.032 0.000 1.494 143 K HN 0.220 nan 8.250 nan 0.000 0.442 144 I N 1.737 122.286 120.570 -0.035 0.000 2.411 144 I HA 0.322 4.491 4.170 -0.002 0.000 0.284 144 I C -0.649 175.460 176.117 -0.012 0.000 1.012 144 I CA -0.903 60.383 61.300 -0.024 0.000 1.119 144 I CB 1.462 39.449 38.000 -0.022 0.000 1.261 144 I HN 0.444 nan 8.210 nan 0.000 0.448 145 I N 4.957 125.522 120.570 -0.007 0.000 2.322 145 I HA 0.184 4.353 4.170 -0.002 0.000 0.292 145 I C 0.497 176.619 176.117 0.008 0.000 1.060 145 I CA -0.391 60.908 61.300 -0.001 0.000 1.309 145 I CB 0.211 38.210 38.000 -0.001 0.000 1.415 145 I HN 0.439 nan 8.210 nan 0.000 0.492 146 E N 8.003 128.208 120.200 0.008 0.000 1.881 146 E HA 0.042 4.391 4.350 -0.002 0.000 0.264 146 E C -0.152 176.454 176.600 0.010 0.000 1.243 146 E CA 0.012 56.420 56.400 0.013 0.000 0.965 146 E CB 0.031 29.738 29.700 0.012 0.000 1.055 146 E HN 0.397 nan 8.360 nan 0.000 0.412 147 K N 2.125 122.534 120.400 0.016 0.000 3.239 147 K HA -0.131 4.188 4.320 -0.002 0.000 0.270 147 K C -1.840 174.759 176.600 -0.002 0.000 1.049 147 K CA 0.476 56.765 56.287 0.004 0.000 0.769 147 K CB -0.842 31.652 32.500 -0.008 0.000 1.305 147 K HN 0.373 nan 8.250 nan 0.000 0.469 148 P HA -0.151 nan 4.420 nan 0.000 0.245 148 P C 0.613 177.911 177.300 -0.002 0.000 1.212 148 P CA 1.038 64.138 63.100 0.000 0.000 0.774 148 P CB 0.092 31.793 31.700 0.002 0.000 0.999 149 E N -1.603 118.594 120.200 -0.005 0.000 3.449 149 E HA -0.254 4.094 4.350 -0.002 0.000 0.289 149 E C -0.151 176.448 176.600 -0.002 0.000 0.870 149 E CA 0.949 57.345 56.400 -0.006 0.000 0.946 149 E CB -2.034 27.661 29.700 -0.008 0.000 1.476 149 E HN 0.317 nan 8.360 nan 0.000 0.466 150 I N 1.822 122.392 120.570 -0.000 0.000 2.441 150 I HA 0.374 4.543 4.170 -0.002 0.000 0.295 150 I C -2.522 173.598 176.117 0.005 0.000 0.994 150 I CA -2.525 58.776 61.300 0.002 0.000 1.144 150 I CB 1.844 39.844 38.000 0.001 0.000 1.314 150 I HN -0.176 nan 8.210 nan 0.000 0.445 151 P HA 0.445 nan 4.420 nan 0.000 0.270 151 P C -2.325 174.978 177.300 0.005 0.000 1.551 151 P CA -1.551 61.555 63.100 0.010 0.000 1.049 151 P CB 0.467 32.177 31.700 0.016 0.000 1.397 152 P HA -0.022 nan 4.420 nan 0.000 0.225 152 P C 0.224 177.521 177.300 -0.005 0.000 1.148 152 P CA 1.128 64.226 63.100 -0.003 0.000 0.779 152 P CB 0.481 32.178 31.700 -0.005 0.000 0.780 153 S N -2.308 113.389 115.700 -0.005 0.000 2.570 153 S HA 0.296 4.765 4.470 -0.002 0.000 0.270 153 S C 0.329 174.924 174.600 -0.008 0.000 1.149 153 S CA -0.736 57.457 58.200 -0.011 0.000 0.837 153 S CB 0.566 63.754 63.200 -0.021 0.000 1.124 153 S HN -0.206 nan 8.310 nan 0.000 0.465 154 N N 1.167 119.859 118.700 -0.013 0.000 2.416 154 N HA 0.120 4.859 4.740 -0.002 0.000 0.177 154 N C 0.139 175.621 175.510 -0.046 0.000 1.036 154 N CA 0.305 53.347 53.050 -0.015 0.000 0.901 154 N CB -0.013 38.467 38.487 -0.011 0.000 0.976 154 N HN 0.513 nan 8.380 nan 0.000 0.444 155 L N 2.735 123.922 121.223 -0.059 0.000 2.433 155 L HA 0.140 4.479 4.340 -0.002 0.000 0.275 155 L C 0.095 176.897 176.870 -0.114 0.000 1.128 155 L CA -0.020 54.762 54.840 -0.097 0.000 0.875 155 L CB 0.119 42.129 42.059 -0.081 0.000 1.171 155 L HN 0.057 nan 8.230 nan 0.000 0.463 156 I N 1.351 121.803 120.570 -0.197 0.000 2.863 156 I HA 0.426 4.595 4.170 -0.002 0.000 0.311 156 I C 0.159 176.097 176.117 -0.297 0.000 1.026 156 I CA -0.907 60.259 61.300 -0.223 0.000 1.077 156 I CB 1.202 39.044 38.000 -0.264 0.000 1.262 156 I HN 0.348 nan 8.210 nan 0.000 0.461 157 N N 3.157 121.731 118.700 -0.209 0.000 2.416 157 N HA 0.171 4.910 4.740 -0.002 0.000 0.271 157 N C 0.751 176.057 175.510 -0.338 0.000 1.245 157 N CA 0.546 53.498 53.050 -0.163 0.000 0.940 157 N CB 1.081 39.568 38.487 0.000 0.000 1.175 157 N HN 0.851 nan 8.380 nan 0.000 0.483 158 A N 3.175 125.720 122.820 -0.459 0.000 2.239 158 A HA 0.194 4.513 4.320 -0.002 0.000 0.209 158 A C 1.500 179.015 177.584 -0.115 0.000 1.171 158 A CA 0.616 52.232 52.037 -0.701 0.000 0.768 158 A CB -0.862 17.642 19.000 -0.826 0.000 0.790 158 A HN 1.082 nan 8.150 nan 0.000 0.478 159 G N -0.969 107.786 108.800 -0.075 0.000 2.198 159 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.260 159 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.260 159 G C 0.008 174.701 174.900 -0.344 0.000 1.025 159 G CA 0.572 45.647 45.100 -0.041 0.000 0.769 159 G HN 0.565 nan 8.290 nan 0.000 0.507 160 I N 0.541 120.873 120.570 -0.396 0.000 2.359 160 I HA 0.440 4.609 4.170 -0.002 0.000 0.284 160 I C -0.012 175.991 176.117 -0.191 0.000 1.018 160 I CA -0.961 60.115 61.300 -0.373 0.000 1.173 160 I CB 0.841 38.638 38.000 -0.337 0.000 1.326 160 I HN 0.127 nan 8.210 nan 0.000 0.462 161 Y N 4.998 125.221 120.300 -0.129 0.000 2.446 161 Y HA 0.521 5.070 4.550 -0.002 0.000 0.338 161 Y C 0.274 176.094 175.900 -0.134 0.000 1.055 161 Y CA -1.256 56.769 58.100 -0.125 0.000 1.101 161 Y CB 2.080 40.460 38.460 -0.133 0.000 1.221 161 Y HN 0.302 nan 8.280 nan 0.000 0.460 162 K N 4.744 125.178 120.400 0.055 0.000 2.521 162 K HA 0.456 4.775 4.320 -0.002 0.000 0.248 162 K C -1.905 174.664 176.600 -0.052 0.000 0.978 162 K CA -0.232 56.039 56.287 -0.027 0.000 0.947 162 K CB 0.564 33.044 32.500 -0.033 0.000 1.165 162 K HN 0.733 nan 8.250 nan 0.000 0.445 163 L N 3.417 124.586 121.223 -0.090 0.000 2.362 163 L HA 0.478 4.817 4.340 -0.002 0.000 0.271 163 L C 0.193 177.061 176.870 -0.004 0.000 1.002 163 L CA -1.085 53.705 54.840 -0.085 0.000 0.818 163 L CB 1.805 43.796 42.059 -0.115 0.000 1.298 163 L HN 0.445 nan 8.230 nan 0.000 0.420 164 N N 0.090 118.809 118.700 0.032 0.000 2.476 164 N HA 0.127 4.866 4.740 -0.002 0.000 0.275 164 N C 0.897 176.511 175.510 0.173 0.000 1.190 164 N CA -0.289 52.849 53.050 0.147 0.000 0.977 164 N CB 1.503 40.019 38.487 0.048 0.000 1.200 164 N HN 0.649 nan 8.380 nan 0.000 0.515 165 S N -0.340 115.499 115.700 0.232 0.000 2.488 165 S HA -0.165 4.304 4.470 -0.002 0.000 0.246 165 S C 0.633 175.271 174.600 0.062 0.000 0.992 165 S CA 0.913 59.166 58.200 0.088 0.000 0.963 165 S CB -0.243 63.031 63.200 0.124 0.000 0.754 165 S HN 0.481 nan 8.310 nan 0.000 0.519 166 D N 1.332 121.732 120.400 -0.000 0.000 2.309 166 D HA -0.023 4.615 4.640 -0.002 0.000 0.212 166 D C 1.553 177.874 176.300 0.035 0.000 0.968 166 D CA 0.404 54.406 54.000 0.003 0.000 0.882 166 D CB -0.388 40.315 40.800 -0.162 0.000 0.918 166 D HN 0.428 nan 8.370 nan 0.000 0.503 167 I N 0.433 120.911 120.570 -0.154 0.000 2.286 167 I HA -0.236 3.933 4.170 -0.002 0.000 0.248 167 I C 1.636 177.650 176.117 -0.171 0.000 1.115 167 I CA 0.853 62.027 61.300 -0.209 0.000 1.392 167 I CB -0.361 37.420 38.000 -0.365 0.000 1.065 167 I HN -0.186 nan 8.210 nan 0.000 0.418 168 F N 0.248 120.179 119.950 -0.032 0.000 2.134 168 F HA -0.201 4.324 4.527 -0.002 0.000 0.299 168 F C 2.542 178.310 175.800 -0.054 0.000 1.097 168 F CA 1.695 59.651 58.000 -0.074 0.000 1.264 168 F CB -1.817 37.087 39.000 -0.160 0.000 1.001 168 F HN -0.018 nan 8.300 nan 0.000 0.479 169 T N -0.588 114.024 114.554 0.096 0.000 2.597 169 T HA -0.285 4.064 4.350 -0.002 0.000 0.267 169 T C 1.614 176.219 174.700 -0.157 0.000 1.053 169 T CA 2.119 64.161 62.100 -0.097 0.000 1.165 169 T CB -0.802 67.908 68.868 -0.264 0.000 0.863 169 T HN 0.259 nan 8.240 nan 0.000 0.427 170 Y N 0.672 120.966 120.300 -0.009 0.000 2.561 170 Y HA 0.253 4.802 4.550 -0.002 0.000 0.291 170 Y C 2.040 177.930 175.900 -0.017 0.000 1.141 170 Y CA -0.082 58.009 58.100 -0.015 0.000 1.303 170 Y CB -0.576 37.866 38.460 -0.031 0.000 1.015 170 Y HN 0.152 nan 8.280 nan 0.000 0.547 171 L N -0.398 120.893 121.223 0.114 0.000 2.156 171 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 171 L C 1.289 178.192 176.870 0.056 0.000 1.095 171 L CA 1.236 56.120 54.840 0.073 0.000 0.770 171 L CB -0.128 41.974 42.059 0.072 0.000 0.914 171 L HN 0.169 nan 8.230 nan 0.000 0.439 172 D N -0.476 119.948 120.400 0.040 0.000 2.162 172 D HA -0.120 4.518 4.640 -0.002 0.000 0.205 172 D C 2.046 178.351 176.300 0.007 0.000 0.964 172 D CA 0.804 54.814 54.000 0.016 0.000 0.847 172 D CB 0.045 40.844 40.800 -0.002 0.000 0.988 172 D HN 0.085 nan 8.370 nan 0.000 0.480 173 K N 0.086 120.484 120.400 -0.004 0.000 2.209 173 K HA -0.041 4.278 4.320 -0.002 0.000 0.204 173 K C 0.406 177.023 176.600 0.028 0.000 1.048 173 K CA 0.397 56.683 56.287 -0.003 0.000 0.940 173 K CB 0.274 32.755 32.500 -0.033 0.000 0.729 173 K HN 0.170 nan 8.250 nan 0.000 0.451 174 I N 3.107 123.705 120.570 0.046 0.000 2.436 174 I HA -0.044 4.125 4.170 -0.002 0.000 0.289 174 I C 0.322 176.457 176.117 0.030 0.000 1.083 174 I CA 0.251 61.578 61.300 0.045 0.000 1.372 174 I CB 0.524 38.556 38.000 0.053 0.000 1.408 174 I HN 0.036 nan 8.210 nan 0.000 0.516 175 S N 8.016 123.731 115.700 0.024 0.000 2.537 175 S HA 0.775 5.244 4.470 -0.002 0.000 0.275 175 S C -0.406 174.205 174.600 0.019 0.000 1.272 175 S CA -0.723 57.489 58.200 0.019 0.000 1.050 175 S CB 1.367 64.576 63.200 0.014 0.000 0.961 175 S HN 0.395 nan 8.310 nan 0.000 0.496 176 I N -1.077 119.504 120.570 0.018 0.000 2.680 176 I HA 0.830 4.998 4.170 -0.002 0.000 0.291 176 I C -0.284 175.844 176.117 0.017 0.000 1.244 176 I CA -0.563 60.748 61.300 0.020 0.000 1.042 176 I CB 1.529 39.544 38.000 0.025 0.000 1.277 176 I HN 0.594 nan 8.210 nan 0.000 0.423 177 S N 1.656 117.366 115.700 0.016 0.000 2.790 177 S HA 0.478 4.947 4.470 -0.002 0.000 0.292 177 S C -0.166 174.441 174.600 0.012 0.000 1.197 177 S CA -0.492 57.717 58.200 0.015 0.000 0.851 177 S CB 1.458 64.669 63.200 0.018 0.000 1.217 177 S HN 0.662 nan 8.310 nan 0.000 0.526 178 E N 0.850 121.056 120.200 0.011 0.000 2.437 178 E HA 0.149 4.498 4.350 -0.002 0.000 0.189 178 E C 0.865 177.470 176.600 0.007 0.000 1.054 178 E CA 0.117 56.522 56.400 0.008 0.000 0.874 178 E CB 0.214 29.918 29.700 0.007 0.000 1.011 178 E HN 0.393 nan 8.360 nan 0.000 0.474 179 R N -0.886 119.619 120.500 0.009 0.000 2.521 179 R HA 0.128 4.467 4.340 -0.002 0.000 0.289 179 R C 1.059 177.364 176.300 0.010 0.000 0.936 179 R CA 0.841 56.946 56.100 0.008 0.000 1.089 179 R CB 0.667 30.970 30.300 0.006 0.000 1.348 179 R HN 0.172 nan 8.270 nan 0.000 0.536 180 G N 0.540 109.347 108.800 0.012 0.000 2.258 180 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.233 180 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.233 180 G C -0.200 174.710 174.900 0.018 0.000 1.006 180 G CA 0.035 45.143 45.100 0.014 0.000 0.620 180 G HN 0.362 nan 8.290 nan 0.000 0.511 181 E N 1.135 121.347 120.200 0.019 0.000 2.220 181 E HA 0.294 4.642 4.350 -0.002 0.000 0.272 181 E C 0.145 176.763 176.600 0.031 0.000 1.099 181 E CA -0.648 55.768 56.400 0.026 0.000 0.907 181 E CB 0.750 30.465 29.700 0.026 0.000 1.022 181 E HN 0.306 nan 8.360 nan 0.000 0.428 182 L N 5.092 126.336 121.223 0.035 0.000 2.565 182 L HA 0.027 4.366 4.340 -0.002 0.000 0.275 182 L C -0.260 176.641 176.870 0.052 0.000 1.137 182 L CA 0.569 55.433 54.840 0.039 0.000 0.915 182 L CB -0.152 41.930 42.059 0.039 0.000 1.232 182 L HN 0.393 nan 8.230 nan 0.000 0.473 183 E N 3.300 123.530 120.200 0.050 0.000 2.250 183 E HA 0.156 4.504 4.350 -0.002 0.000 0.269 183 E C 0.375 177.016 176.600 0.068 0.000 1.018 183 E CA -0.747 55.691 56.400 0.065 0.000 0.873 183 E CB 1.593 31.323 29.700 0.050 0.000 1.134 183 E HN 0.578 nan 8.360 nan 0.000 0.403 184 L N 1.844 123.132 121.223 0.107 0.000 2.034 184 L HA -0.123 4.216 4.340 -0.002 0.000 0.203 184 L C 2.245 179.119 176.870 0.008 0.000 1.074 184 L CA 2.377 57.264 54.840 0.079 0.000 0.748 184 L CB -1.192 40.986 42.059 0.197 0.000 0.905 184 L HN 0.875 nan 8.230 nan 0.000 0.439 185 T N -2.970 111.606 114.554 0.037 0.000 2.714 185 T HA -0.271 4.077 4.350 -0.002 0.000 0.268 185 T C 1.625 176.301 174.700 -0.040 0.000 1.036 185 T CA 1.639 63.727 62.100 -0.019 0.000 1.148 185 T CB -0.776 68.107 68.868 0.026 0.000 0.856 185 T HN 0.307 nan 8.240 nan 0.000 0.462 186 D N 2.072 122.465 120.400 -0.012 0.000 2.092 186 D HA -0.023 4.616 4.640 -0.002 0.000 0.193 186 D C 2.560 178.848 176.300 -0.019 0.000 0.994 186 D CA 1.701 55.696 54.000 -0.008 0.000 0.828 186 D CB -0.797 40.011 40.800 0.013 0.000 0.963 186 D HN 0.590 nan 8.370 nan 0.000 0.450 187 A N 0.595 123.404 122.820 -0.019 0.000 1.933 187 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 187 A C 2.388 179.892 177.584 -0.134 0.000 1.175 187 A CA 0.826 52.855 52.037 -0.013 0.000 0.628 187 A CB -0.702 18.301 19.000 0.005 0.000 0.814 187 A HN 0.223 nan 8.150 nan 0.000 0.444 188 I N -0.362 120.100 120.570 -0.180 0.000 2.493 188 I HA -0.238 3.931 4.170 -0.002 0.000 0.254 188 I C 2.166 178.148 176.117 -0.224 0.000 1.160 188 I CA 1.236 62.380 61.300 -0.259 0.000 1.445 188 I CB -0.388 37.425 38.000 -0.311 0.000 1.086 188 I HN 0.452 nan 8.210 nan 0.000 0.433 189 N N 0.389 118.999 118.700 -0.150 0.000 2.250 189 N HA -0.060 4.679 4.740 -0.002 0.000 0.181 189 N C 1.872 177.316 175.510 -0.108 0.000 1.017 189 N CA 0.674 53.658 53.050 -0.110 0.000 0.866 189 N CB 0.126 38.575 38.487 -0.062 0.000 0.985 189 N HN 0.226 nan 8.380 nan 0.000 0.429 190 L N 0.172 121.333 121.223 -0.103 0.000 2.056 190 L HA -0.073 4.266 4.340 -0.002 0.000 0.207 190 L C 2.510 179.216 176.870 -0.273 0.000 1.078 190 L CA 0.926 55.731 54.840 -0.059 0.000 0.749 190 L CB -0.550 41.606 42.059 0.161 0.000 0.901 190 L HN 0.237 nan 8.230 nan 0.000 0.433 191 M N 0.671 119.837 119.600 -0.723 0.000 2.149 191 M HA -0.185 4.294 4.480 -0.002 0.000 0.261 191 M C 2.328 178.438 176.300 -0.316 0.000 1.064 191 M CA 1.942 56.670 55.300 -0.952 0.000 1.102 191 M CB -0.137 31.856 32.600 -1.012 0.000 1.369 191 M HN 0.328 nan 8.290 nan 0.000 0.408 192 A N 0.285 122.966 122.820 -0.232 0.000 2.125 192 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 192 A C 1.923 179.459 177.584 -0.080 0.000 1.156 192 A CA 1.290 53.252 52.037 -0.125 0.000 0.671 192 A CB -0.417 18.513 19.000 -0.116 0.000 0.794 192 A HN 0.417 nan 8.150 nan 0.000 0.459 193 K N 0.314 120.668 120.400 -0.077 0.000 2.076 193 K HA -0.049 4.270 4.320 -0.002 0.000 0.204 193 K C 1.176 177.754 176.600 -0.036 0.000 1.051 193 K CA 1.501 57.764 56.287 -0.040 0.000 0.949 193 K CB -0.424 32.067 32.500 -0.015 0.000 0.726 193 K HN 0.526 nan 8.250 nan 0.000 0.443 194 D N -0.276 120.106 120.400 -0.031 0.000 2.144 194 D HA -0.025 4.614 4.640 -0.002 0.000 0.207 194 D C 0.474 176.654 176.300 -0.201 0.000 0.970 194 D CA 0.996 54.943 54.000 -0.088 0.000 0.853 194 D CB -0.479 40.314 40.800 -0.011 0.000 1.007 194 D HN 0.230 nan 8.370 nan 0.000 0.469 195 H N -0.264 118.770 119.070 -0.060 0.000 2.481 195 H HA 0.284 4.838 4.556 -0.002 0.000 0.339 195 H C 0.393 175.675 175.328 -0.076 0.000 1.131 195 H CA -0.715 55.296 56.048 -0.061 0.000 1.301 195 H CB 1.245 30.959 29.762 -0.080 0.000 1.476 195 H HN -0.146 nan 8.280 nan 0.000 0.529 196 R N 2.847 123.386 120.500 0.066 0.000 2.248 196 R HA 0.202 4.541 4.340 -0.002 0.000 0.328 196 R C -1.496 174.807 176.300 0.005 0.000 1.067 196 R CA -0.275 55.834 56.100 0.015 0.000 0.924 196 R CB 0.061 30.365 30.300 0.008 0.000 1.013 196 R HN 0.401 nan 8.270 nan 0.000 0.454 197 V N 6.310 126.206 119.914 -0.030 0.000 2.275 197 V HA 0.207 4.326 4.120 -0.002 0.000 0.272 197 V C 0.368 176.432 176.094 -0.050 0.000 1.028 197 V CA -0.771 61.495 62.300 -0.057 0.000 0.810 197 V CB 0.929 32.694 31.823 -0.097 0.000 1.043 197 V HN 0.776 nan 8.190 nan 0.000 0.453 198 K N 2.307 122.683 120.400 -0.039 0.000 2.402 198 K HA 0.338 4.657 4.320 -0.002 0.000 0.265 198 K C -0.545 176.030 176.600 -0.041 0.000 0.978 198 K CA 0.071 56.337 56.287 -0.035 0.000 0.913 198 K CB 0.971 33.454 32.500 -0.028 0.000 0.954 198 K HN 0.405 nan 8.250 nan 0.000 0.511 199 V N 4.522 124.412 119.914 -0.039 0.000 2.488 199 V HA 0.207 4.326 4.120 -0.002 0.000 0.293 199 V C -0.520 175.549 176.094 -0.042 0.000 1.027 199 V CA -0.849 61.426 62.300 -0.043 0.000 0.862 199 V CB 1.370 33.164 31.823 -0.048 0.000 1.008 199 V HN 0.504 nan 8.190 nan 0.000 0.428 200 I N 3.295 123.840 120.570 -0.042 0.000 2.396 200 I HA 0.448 4.617 4.170 -0.002 0.000 0.292 200 I C 0.455 176.544 176.117 -0.046 0.000 0.999 200 I CA -0.341 60.934 61.300 -0.041 0.000 1.310 200 I CB 1.296 39.275 38.000 -0.037 0.000 1.404 200 I HN 0.654 nan 8.210 nan 0.000 0.496 201 E N 5.051 125.222 120.200 -0.048 0.000 2.167 201 E HA 0.100 4.448 4.350 -0.002 0.000 0.284 201 E C -1.278 175.298 176.600 -0.040 0.000 1.016 201 E CA -0.650 55.719 56.400 -0.053 0.000 0.817 201 E CB 0.875 30.539 29.700 -0.059 0.000 1.080 201 E HN 0.437 nan 8.360 nan 0.000 0.397 202 Y N 4.164 124.366 120.300 -0.163 0.000 2.526 202 Y HA -0.037 4.512 4.550 -0.002 0.000 0.330 202 Y C 0.888 176.725 175.900 -0.106 0.000 1.156 202 Y CA 0.829 58.835 58.100 -0.157 0.000 1.419 202 Y CB 0.749 39.073 38.460 -0.227 0.000 1.250 202 Y HN 0.658 nan 8.280 nan 0.000 0.540 203 E N 3.323 123.079 120.200 -0.741 0.000 2.175 203 E HA 0.093 4.442 4.350 -0.002 0.000 0.195 203 E C 1.368 177.717 176.600 -0.417 0.000 0.934 203 E CA 0.461 56.590 56.400 -0.452 0.000 0.870 203 E CB 0.037 29.584 29.700 -0.255 0.000 0.838 203 E HN 0.922 nan 8.360 nan 0.000 0.474 204 G N 0.749 109.181 108.800 -0.615 0.000 2.522 204 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.223 204 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.223 204 G C -0.609 174.382 174.900 0.152 0.000 1.565 204 G CA -0.162 44.838 45.100 -0.167 0.000 1.053 204 G HN 0.174 nan 8.290 nan 0.000 0.547 205 Y N -0.712 119.649 120.300 0.102 0.000 2.313 205 Y HA 0.495 5.044 4.550 -0.002 0.000 0.332 205 Y C -0.775 175.217 175.900 0.154 0.000 1.071 205 Y CA -1.217 56.869 58.100 -0.023 0.000 1.169 205 Y CB 1.081 39.111 38.460 -0.716 0.000 1.192 205 Y HN 0.451 nan 8.280 nan 0.000 0.487 206 W N 8.728 129.698 121.300 -0.550 0.000 2.915 206 W HA 0.624 5.282 4.660 -0.002 0.000 0.337 206 W C -2.028 174.033 176.519 -0.763 0.000 1.102 206 W CA -1.192 55.809 57.345 -0.574 0.000 1.224 206 W CB 1.789 30.990 29.460 -0.432 0.000 1.416 206 W HN 0.522 nan 8.180 nan 0.000 0.503 207 M N 6.520 125.441 119.600 -1.132 0.000 2.294 207 M HA 0.205 4.683 4.480 -0.002 0.000 0.280 207 M C -1.661 173.936 176.300 -1.171 0.000 1.085 207 M CA -0.613 54.114 55.300 -0.955 0.000 0.969 207 M CB 1.184 33.445 32.600 -0.565 0.000 1.770 207 M HN 0.468 nan 8.290 nan 0.000 0.485 208 D N 4.958 124.643 120.400 -1.192 0.000 2.264 208 D HA 0.244 4.882 4.640 -0.002 0.000 0.250 208 D C -0.402 175.662 176.300 -0.393 0.000 1.113 208 D CA 0.003 53.578 54.000 -0.708 0.000 0.871 208 D CB 0.917 41.433 40.800 -0.473 0.000 1.167 208 D HN 0.779 nan 8.370 nan 0.000 0.447 209 I N 2.617 122.999 120.570 -0.312 0.000 2.227 209 I HA 0.225 4.394 4.170 -0.002 0.000 0.297 209 I C 1.351 177.312 176.117 -0.259 0.000 1.173 209 I CA -0.241 60.897 61.300 -0.269 0.000 1.356 209 I CB 0.627 38.492 38.000 -0.226 0.000 1.485 209 I HN 0.666 nan 8.210 nan 0.000 0.604 210 G N 5.133 113.763 108.800 -0.284 0.000 3.192 210 G HA2 0.249 4.207 3.960 -0.002 0.000 0.239 210 G HA3 0.249 4.207 3.960 -0.002 0.000 0.239 210 G C 0.449 175.116 174.900 -0.389 0.000 1.084 210 G CA -0.065 44.875 45.100 -0.267 0.000 0.784 210 G HN 0.368 nan 8.290 nan 0.000 0.540 211 K N -0.533 119.514 120.400 -0.587 0.000 2.532 211 K HA 0.312 4.631 4.320 -0.002 0.000 0.265 211 K C -2.318 173.662 176.600 -1.033 0.000 0.948 211 K CA -1.765 53.953 56.287 -0.948 0.000 0.842 211 K CB 3.139 34.795 32.500 -1.407 0.000 1.392 211 K HN -0.318 nan 8.250 nan 0.000 0.436 212 P HA -0.146 nan 4.420 nan 0.000 0.218 212 P C 0.692 177.735 177.300 -0.429 0.000 1.149 212 P CA 1.099 63.740 63.100 -0.765 0.000 0.817 212 P CB -0.058 30.880 31.700 -1.271 0.000 0.785 213 W N -0.062 121.129 121.300 -0.183 0.000 2.421 213 W HA -0.030 4.629 4.660 -0.002 0.000 0.270 213 W C 1.292 177.821 176.519 0.016 0.000 1.233 213 W CA 0.423 57.826 57.345 0.097 0.000 1.226 213 W CB -2.195 27.366 29.460 0.169 0.000 1.121 213 W HN -0.151 nan 8.180 nan 0.000 0.579 214 N N 1.879 120.377 118.700 -0.336 0.000 2.364 214 N HA -0.151 4.588 4.740 -0.002 0.000 0.183 214 N C 1.590 177.024 175.510 -0.126 0.000 1.022 214 N CA 1.733 54.670 53.050 -0.188 0.000 0.883 214 N CB -0.579 37.733 38.487 -0.293 0.000 0.965 214 N HN 0.380 nan 8.380 nan 0.000 0.438 215 I N 0.926 121.419 120.570 -0.128 0.000 2.264 215 I HA -0.243 3.925 4.170 -0.002 0.000 0.248 215 I C 1.957 178.050 176.117 -0.041 0.000 1.111 215 I CA 1.009 62.254 61.300 -0.093 0.000 1.382 215 I CB -0.317 37.641 38.000 -0.070 0.000 1.060 215 I HN 0.032 nan 8.210 nan 0.000 0.418 216 I N 0.662 121.254 120.570 0.037 0.000 2.133 216 I HA -0.268 3.900 4.170 -0.002 0.000 0.238 216 I C 2.204 178.326 176.117 0.008 0.000 1.074 216 I CA 1.302 62.627 61.300 0.042 0.000 1.342 216 I CB -0.645 37.415 38.000 0.101 0.000 1.053 216 I HN 0.164 nan 8.210 nan 0.000 0.404 217 D N 1.129 121.559 120.400 0.050 0.000 2.269 217 D HA -0.225 4.413 4.640 -0.002 0.000 0.191 217 D C 2.254 178.584 176.300 0.050 0.000 1.007 217 D CA 2.341 56.382 54.000 0.068 0.000 0.855 217 D CB -0.876 39.988 40.800 0.107 0.000 0.979 217 D HN 0.378 nan 8.370 nan 0.000 0.452 218 V N -0.939 118.962 119.914 -0.021 0.000 2.626 218 V HA -0.119 4.000 4.120 -0.002 0.000 0.252 218 V C 1.838 177.813 176.094 -0.199 0.000 1.067 218 V CA 1.699 63.925 62.300 -0.124 0.000 1.081 218 V CB -0.480 31.092 31.823 -0.418 0.000 0.686 218 V HN 0.087 nan 8.190 nan 0.000 0.468 219 N N 0.734 119.336 118.700 -0.163 0.000 2.270 219 N HA -0.073 4.666 4.740 -0.002 0.000 0.181 219 N C 1.841 177.302 175.510 -0.081 0.000 1.016 219 N CA 1.409 54.366 53.050 -0.155 0.000 0.870 219 N CB -0.063 38.357 38.487 -0.112 0.000 0.979 219 N HN 0.597 nan 8.380 nan 0.000 0.431 220 K N -0.087 120.276 120.400 -0.062 0.000 2.001 220 K HA -0.162 4.156 4.320 -0.002 0.000 0.208 220 K C 1.828 178.391 176.600 -0.063 0.000 1.048 220 K CA 1.042 57.273 56.287 -0.093 0.000 0.932 220 K CB -0.277 32.023 32.500 -0.333 0.000 0.715 220 K HN 0.168 nan 8.250 nan 0.000 0.437 221 W N 1.539 122.689 121.300 -0.251 0.000 2.302 221 W HA -0.341 4.318 4.660 -0.001 0.000 0.320 221 W C 2.256 178.624 176.519 -0.251 0.000 1.241 221 W CA 2.744 59.880 57.345 -0.348 0.000 1.264 221 W CB -0.476 28.540 29.460 -0.740 0.000 1.154 221 W HN 0.151 nan 8.180 nan 0.000 0.483 222 A N -0.281 122.531 122.820 -0.013 0.000 1.940 222 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 222 A C 1.909 179.340 177.584 -0.255 0.000 1.176 222 A CA 1.916 53.878 52.037 -0.125 0.000 0.631 222 A CB -1.206 17.712 19.000 -0.138 0.000 0.814 222 A HN 0.442 nan 8.150 nan 0.000 0.446 223 L N 0.028 121.146 121.223 -0.174 0.000 2.046 223 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 223 L C 1.613 178.385 176.870 -0.164 0.000 1.077 223 L CA 2.417 57.186 54.840 -0.117 0.000 0.747 223 L CB -0.765 41.312 42.059 0.030 0.000 0.896 223 L HN 0.332 nan 8.230 nan 0.000 0.432 224 D N -0.580 119.703 120.400 -0.195 0.000 2.117 224 D HA -0.141 4.498 4.640 -0.002 0.000 0.198 224 D C 1.763 177.833 176.300 -0.383 0.000 0.982 224 D CA 1.619 55.478 54.000 -0.235 0.000 0.828 224 D CB 0.007 40.657 40.800 -0.251 0.000 0.967 224 D HN 0.474 nan 8.370 nan 0.000 0.464 225 N N -0.996 117.305 118.700 -0.666 0.000 2.463 225 N HA 0.168 4.907 4.740 -0.002 0.000 0.183 225 N C 1.443 176.629 175.510 -0.540 0.000 1.064 225 N CA 0.070 52.690 53.050 -0.717 0.000 0.879 225 N CB 0.506 38.121 38.487 -1.454 0.000 1.148 225 N HN 0.018 nan 8.380 nan 0.000 0.451 226 L N 0.446 121.383 121.223 -0.476 0.000 2.585 226 L HA 0.302 4.641 4.340 -0.002 0.000 0.226 226 L C -0.026 176.554 176.870 -0.483 0.000 1.113 226 L CA -0.148 54.508 54.840 -0.307 0.000 0.876 226 L CB 0.073 42.123 42.059 -0.015 0.000 1.072 226 L HN -0.000 nan 8.230 nan 0.000 0.468 227 V N -4.751 114.752 119.914 -0.684 0.000 3.130 227 V HA 0.653 4.771 4.120 -0.002 0.000 0.310 227 V C -1.164 174.436 176.094 -0.823 0.000 1.158 227 V CA -0.899 61.027 62.300 -0.624 0.000 1.029 227 V CB 2.349 34.066 31.823 -0.178 0.000 1.057 227 V HN -0.127 nan 8.190 nan 0.000 0.436 228 F N -0.126 119.835 119.950 0.019 0.000 2.588 228 F HA 0.681 5.207 4.527 -0.002 0.000 0.310 228 F C 0.698 176.499 175.800 0.001 0.000 1.082 228 F CA -0.916 57.084 58.000 0.000 0.000 0.929 228 F CB 2.008 41.007 39.000 -0.003 0.000 1.254 228 F HN 0.690 nan 8.300 nan 0.000 0.455 229 S N 2.280 118.094 115.700 0.190 0.000 2.784 229 S HA 0.209 4.678 4.470 -0.002 0.000 0.322 229 S C -0.523 174.117 174.600 0.067 0.000 1.234 229 S CA 0.202 58.452 58.200 0.083 0.000 1.064 229 S CB -0.533 62.697 63.200 0.050 0.000 0.787 229 S HN 0.650 nan 8.310 nan 0.000 0.506 230 Q N 2.909 122.728 119.800 0.032 0.000 2.472 230 Q HA 0.509 4.848 4.340 -0.002 0.000 0.281 230 Q C -1.549 174.441 176.000 -0.016 0.000 0.997 230 Q CA -1.183 54.630 55.803 0.016 0.000 0.828 230 Q CB 1.016 29.774 28.738 0.033 0.000 1.443 230 Q HN 0.447 nan 8.270 nan 0.000 0.390 231 N N 1.832 120.521 118.700 -0.018 0.000 2.531 231 N HA 0.356 5.095 4.740 -0.002 0.000 0.268 231 N C -1.053 174.441 175.510 -0.027 0.000 1.023 231 N CA -0.579 52.452 53.050 -0.032 0.000 0.896 231 N CB 1.142 39.610 38.487 -0.031 0.000 1.233 231 N HN 0.823 nan 8.380 nan 0.000 0.512 232 L N 1.572 122.773 121.223 -0.036 0.000 2.910 232 L HA 0.513 4.852 4.340 -0.002 0.000 0.252 232 L C 1.108 177.957 176.870 -0.035 0.000 1.195 232 L CA -0.412 54.411 54.840 -0.030 0.000 1.003 232 L CB 0.272 42.315 42.059 -0.026 0.000 1.328 232 L HN 0.456 nan 8.230 nan 0.000 0.540 233 G N -0.152 108.623 108.800 -0.041 0.000 3.209 233 G HA2 0.279 4.238 3.960 -0.002 0.000 0.236 233 G HA3 0.279 4.238 3.960 -0.002 0.000 0.236 233 G C -1.348 173.532 174.900 -0.033 0.000 1.329 233 G CA -0.465 44.610 45.100 -0.041 0.000 1.015 233 G HN 0.100 nan 8.290 nan 0.000 0.571 234 N N -0.932 117.749 118.700 -0.032 0.000 2.407 234 N HA 0.496 5.234 4.740 -0.002 0.000 0.277 234 N C -1.253 174.242 175.510 -0.026 0.000 0.995 234 N CA -0.364 52.671 53.050 -0.025 0.000 0.903 234 N CB 1.922 40.397 38.487 -0.021 0.000 1.218 234 N HN 0.228 nan 8.380 nan 0.000 0.487 235 V N 2.893 122.793 119.914 -0.024 0.000 2.444 235 V HA 0.366 4.485 4.120 -0.002 0.000 0.294 235 V C 0.312 176.395 176.094 -0.017 0.000 1.022 235 V CA -0.799 61.487 62.300 -0.023 0.000 0.850 235 V CB 1.254 33.060 31.823 -0.028 0.000 0.992 235 V HN 0.693 nan 8.190 nan 0.000 0.426 236 E N 2.150 122.342 120.200 -0.013 0.000 2.385 236 E HA 0.237 4.586 4.350 -0.002 0.000 0.254 236 E C -0.647 175.948 176.600 -0.008 0.000 1.228 236 E CA -0.646 55.748 56.400 -0.009 0.000 0.956 236 E CB 0.632 30.330 29.700 -0.004 0.000 1.116 236 E HN 0.884 nan 8.360 nan 0.000 0.507 237 D N -0.332 120.065 120.400 -0.005 0.000 2.357 237 D HA 0.014 4.653 4.640 -0.002 0.000 0.242 237 D C -0.563 175.737 176.300 -0.000 0.000 1.153 237 D CA -0.319 53.678 54.000 -0.005 0.000 0.918 237 D CB 0.129 40.927 40.800 -0.004 0.000 1.181 237 D HN 0.543 nan 8.370 nan 0.000 0.435 238 N N -1.554 117.146 118.700 0.000 0.000 2.758 238 N HA -0.123 4.615 4.740 -0.002 0.000 0.248 238 N C -1.300 174.217 175.510 0.013 0.000 1.076 238 N CA 0.561 53.616 53.050 0.008 0.000 0.696 238 N CB -1.052 37.443 38.487 0.013 0.000 0.979 238 N HN 0.291 nan 8.380 nan 0.000 0.550 239 V N 0.075 119.988 119.914 -0.002 0.000 2.398 239 V HA 0.381 4.500 4.120 -0.002 0.000 0.286 239 V C 0.430 176.496 176.094 -0.047 0.000 1.026 239 V CA -0.594 61.701 62.300 -0.009 0.000 0.868 239 V CB 1.837 33.651 31.823 -0.015 0.000 0.982 239 V HN 0.105 nan 8.190 nan 0.000 0.443 240 K N 5.279 125.624 120.400 -0.090 0.000 2.211 240 K HA 0.648 4.967 4.320 -0.002 0.000 0.275 240 K C -1.059 175.357 176.600 -0.306 0.000 1.024 240 K CA -0.107 56.043 56.287 -0.228 0.000 0.887 240 K CB 0.791 33.054 32.500 -0.396 0.000 1.084 240 K HN 0.620 nan 8.250 nan 0.000 0.463 241 I N 4.154 124.589 120.570 -0.226 0.000 2.436 241 I HA 0.367 4.536 4.170 -0.002 0.000 0.289 241 I C -0.496 175.516 176.117 -0.176 0.000 1.010 241 I CA -0.968 60.217 61.300 -0.192 0.000 1.098 241 I CB 2.032 39.964 38.000 -0.114 0.000 1.266 241 I HN 0.433 nan 8.210 nan 0.000 0.434 242 K N 3.851 124.147 120.400 -0.172 0.000 2.259 242 K HA 0.799 5.118 4.320 -0.002 0.000 0.252 242 K C 0.197 176.751 176.600 -0.077 0.000 0.936 242 K CA -0.357 55.864 56.287 -0.110 0.000 0.810 242 K CB 2.117 34.557 32.500 -0.099 0.000 1.143 242 K HN 0.853 nan 8.250 nan 0.000 0.427 243 G N 1.850 110.617 108.800 -0.056 0.000 2.642 243 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.231 243 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.231 243 G C -0.921 173.950 174.900 -0.048 0.000 1.338 243 G CA -0.614 44.456 45.100 -0.050 0.000 0.883 243 G HN 0.565 nan 8.290 nan 0.000 0.570 244 K N -0.085 120.285 120.400 -0.050 0.000 2.349 244 K HA 0.492 4.811 4.320 -0.002 0.000 0.288 244 K C -0.479 176.094 176.600 -0.045 0.000 1.058 244 K CA -0.266 56.002 56.287 -0.031 0.000 0.953 244 K CB 0.378 32.864 32.500 -0.023 0.000 0.997 244 K HN 0.579 nan 8.250 nan 0.000 0.477 245 V N 6.370 126.266 119.914 -0.030 0.000 2.525 245 V HA 0.296 4.415 4.120 -0.002 0.000 0.299 245 V C -0.676 175.396 176.094 -0.037 0.000 1.034 245 V CA -0.982 61.292 62.300 -0.042 0.000 0.863 245 V CB 1.500 33.289 31.823 -0.057 0.000 0.999 245 V HN 0.615 nan 8.190 nan 0.000 0.423 246 I N 6.112 126.653 120.570 -0.048 0.000 2.297 246 I HA 0.423 4.592 4.170 -0.002 0.000 0.291 246 I C -0.079 175.914 176.117 -0.207 0.000 1.033 246 I CA 0.177 61.424 61.300 -0.089 0.000 1.253 246 I CB 0.919 38.907 38.000 -0.020 0.000 1.396 246 I HN 0.414 nan 8.210 nan 0.000 0.476 247 I N 6.317 126.797 120.570 -0.150 0.000 2.355 247 I HA 0.346 4.515 4.170 -0.002 0.000 0.288 247 I C 0.312 176.341 176.117 -0.147 0.000 0.999 247 I CA -0.636 60.568 61.300 -0.161 0.000 1.163 247 I CB 0.814 38.754 38.000 -0.102 0.000 1.316 247 I HN 0.480 nan 8.210 nan 0.000 0.454 248 E N 5.332 125.419 120.200 -0.188 0.000 2.292 248 E HA 0.229 4.578 4.350 -0.002 0.000 0.258 248 E C -0.360 176.188 176.600 -0.086 0.000 1.115 248 E CA -0.680 55.640 56.400 -0.134 0.000 0.929 248 E CB 1.080 30.681 29.700 -0.164 0.000 1.161 248 E HN 0.601 nan 8.360 nan 0.000 0.453 249 E N 0.630 120.797 120.200 -0.056 0.000 2.398 249 E HA -0.016 4.333 4.350 -0.002 0.000 0.263 249 E C -0.468 176.107 176.600 -0.040 0.000 1.046 249 E CA -0.237 56.139 56.400 -0.040 0.000 0.908 249 E CB 0.356 30.041 29.700 -0.025 0.000 0.963 249 E HN 0.332 nan 8.360 nan 0.000 0.431 250 D N -0.856 119.523 120.400 -0.034 0.000 2.911 250 D HA -0.195 4.443 4.640 -0.002 0.000 0.199 250 D C -0.093 176.184 176.300 -0.038 0.000 1.041 250 D CA 1.494 55.476 54.000 -0.031 0.000 1.013 250 D CB -1.388 39.397 40.800 -0.026 0.000 1.093 250 D HN 0.675 nan 8.370 nan 0.000 0.431 251 A N 0.699 123.489 122.820 -0.050 0.000 2.401 251 A HA 0.408 4.726 4.320 -0.002 0.000 0.259 251 A C 0.336 177.893 177.584 -0.046 0.000 1.103 251 A CA 0.218 52.221 52.037 -0.057 0.000 0.789 251 A CB 0.806 19.755 19.000 -0.084 0.000 1.035 251 A HN 0.130 nan 8.150 nan 0.000 0.491 252 E N 2.147 122.323 120.200 -0.040 0.000 2.199 252 E HA 0.549 4.898 4.350 -0.002 0.000 0.265 252 E C -1.495 175.088 176.600 -0.028 0.000 0.882 252 E CA -0.379 56.003 56.400 -0.030 0.000 0.759 252 E CB 1.043 30.730 29.700 -0.023 0.000 1.148 252 E HN 0.625 nan 8.360 nan 0.000 0.412 253 I N 4.435 124.990 120.570 -0.025 0.000 2.410 253 I HA 0.332 4.500 4.170 -0.002 0.000 0.286 253 I C -0.094 176.017 176.117 -0.009 0.000 1.009 253 I CA -0.799 60.490 61.300 -0.018 0.000 1.111 253 I CB 1.530 39.516 38.000 -0.023 0.000 1.262 253 I HN 0.228 nan 8.210 nan 0.000 0.443 254 K N 3.678 124.077 120.400 -0.001 0.000 2.095 254 K HA 0.484 4.803 4.320 -0.002 0.000 0.252 254 K C 0.044 176.651 176.600 0.012 0.000 0.977 254 K CA -0.695 55.595 56.287 0.004 0.000 0.900 254 K CB 1.500 34.004 32.500 0.007 0.000 1.060 254 K HN 0.479 nan 8.250 nan 0.000 0.449 255 S N 0.168 115.875 115.700 0.011 0.000 2.566 255 S HA 0.168 4.636 4.470 -0.002 0.000 0.280 255 S C 1.295 175.910 174.600 0.026 0.000 1.343 255 S CA 0.657 58.866 58.200 0.015 0.000 1.036 255 S CB 0.525 63.732 63.200 0.011 0.000 0.866 255 S HN 0.960 nan 8.310 nan 0.000 0.526 256 G N 1.404 110.224 108.800 0.033 0.000 2.253 256 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.251 256 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.251 256 G C 0.237 175.179 174.900 0.071 0.000 0.998 256 G CA 0.215 45.341 45.100 0.043 0.000 0.621 256 G HN 0.796 nan 8.290 nan 0.000 0.524 257 T N 0.532 115.128 114.554 0.070 0.000 2.930 257 T HA 0.433 4.782 4.350 -0.002 0.000 0.306 257 T C -0.598 174.190 174.700 0.147 0.000 1.045 257 T CA 0.561 62.721 62.100 0.100 0.000 1.134 257 T CB 1.353 70.259 68.868 0.063 0.000 0.961 257 T HN 0.386 nan 8.240 nan 0.000 0.545 258 Y N 2.865 123.193 120.300 0.047 0.000 2.346 258 Y HA 0.556 5.105 4.550 -0.002 0.000 0.332 258 Y C -0.909 175.091 175.900 0.168 0.000 0.985 258 Y CA -1.024 57.106 58.100 0.050 0.000 1.112 258 Y CB 0.887 39.303 38.460 -0.073 0.000 1.170 258 Y HN 0.533 nan 8.280 nan 0.000 0.447 259 I N 5.917 126.477 120.570 -0.017 0.000 2.418 259 I HA 0.316 4.485 4.170 -0.002 0.000 0.287 259 I C -0.959 175.140 176.117 -0.029 0.000 1.008 259 I CA -0.644 60.676 61.300 0.034 0.000 1.104 259 I CB 1.801 39.782 38.000 -0.031 0.000 1.264 259 I HN 0.558 nan 8.210 nan 0.000 0.438 260 E N 5.002 125.257 120.200 0.092 0.000 2.073 260 E HA 0.391 4.740 4.350 -0.002 0.000 0.269 260 E C 0.218 176.797 176.600 -0.035 0.000 0.917 260 E CA -0.481 55.949 56.400 0.049 0.000 0.757 260 E CB 1.807 31.615 29.700 0.179 0.000 1.111 260 E HN 0.761 nan 8.360 nan 0.000 0.410 261 G N 3.749 112.503 108.800 -0.076 0.000 2.599 261 G HA2 0.266 4.225 3.960 -0.002 0.000 0.264 261 G HA3 0.266 4.225 3.960 -0.002 0.000 0.264 261 G C -2.279 172.498 174.900 -0.206 0.000 1.200 261 G CA -1.005 44.019 45.100 -0.127 0.000 0.896 261 G HN 0.292 nan 8.290 nan 0.000 0.536 262 P HA 0.390 nan 4.420 nan 0.000 0.281 262 P C -0.856 176.289 177.300 -0.257 0.000 1.252 262 P CA -0.306 62.608 63.100 -0.309 0.000 0.778 262 P CB 1.696 33.148 31.700 -0.412 0.000 0.895 263 V N 4.591 124.437 119.914 -0.113 0.000 2.733 263 V HA 0.252 4.371 4.120 -0.002 0.000 0.306 263 V C -1.175 174.936 176.094 0.028 0.000 1.084 263 V CA -0.693 61.581 62.300 -0.044 0.000 0.905 263 V CB 2.211 34.001 31.823 -0.055 0.000 1.010 263 V HN 0.442 nan 8.190 nan 0.000 0.424 264 Y N 5.581 125.845 120.300 -0.059 0.000 2.331 264 Y HA 0.662 5.211 4.550 -0.002 0.000 0.338 264 Y C -0.222 175.654 175.900 -0.040 0.000 0.976 264 Y CA -0.785 57.287 58.100 -0.047 0.000 1.137 264 Y CB 1.245 39.682 38.460 -0.038 0.000 1.172 264 Y HN 0.536 nan 8.280 nan 0.000 0.478 265 I N 7.221 127.494 120.570 -0.495 0.000 2.337 265 I HA 0.332 4.500 4.170 -0.002 0.000 0.285 265 I C 0.920 176.739 176.117 -0.497 0.000 1.041 265 I CA -0.692 60.394 61.300 -0.358 0.000 1.199 265 I CB 0.662 38.540 38.000 -0.204 0.000 1.370 265 I HN 0.835 nan 8.210 nan 0.000 0.470 266 G N 5.651 114.254 108.800 -0.329 0.000 2.699 266 G HA2 0.098 4.057 3.960 -0.002 0.000 0.246 266 G HA3 0.098 4.057 3.960 -0.002 0.000 0.246 266 G C 0.042 174.863 174.900 -0.132 0.000 1.219 266 G CA -0.602 44.388 45.100 -0.185 0.000 0.866 266 G HN 0.746 nan 8.290 nan 0.000 0.572 267 K N -0.488 119.869 120.400 -0.071 0.000 2.382 267 K HA 0.445 4.764 4.320 -0.002 0.000 0.275 267 K C 0.980 177.554 176.600 -0.044 0.000 1.009 267 K CA 0.130 56.382 56.287 -0.058 0.000 0.970 267 K CB 0.767 33.248 32.500 -0.032 0.000 0.934 267 K HN 1.383 nan 8.250 nan 0.000 0.479 268 G N 1.414 110.187 108.800 -0.045 0.000 2.162 268 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.260 268 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.260 268 G C -0.095 174.781 174.900 -0.041 0.000 0.976 268 G CA 0.277 45.355 45.100 -0.036 0.000 0.655 268 G HN 0.650 nan 8.290 nan 0.000 0.533 269 S N -0.042 115.626 115.700 -0.053 0.000 2.579 269 S HA 0.457 4.925 4.470 -0.002 0.000 0.275 269 S C 0.246 174.817 174.600 -0.047 0.000 1.345 269 S CA 0.286 58.453 58.200 -0.054 0.000 1.031 269 S CB 1.632 64.790 63.200 -0.069 0.000 0.892 269 S HN 0.524 nan 8.310 nan 0.000 0.529 270 E N 2.264 122.437 120.200 -0.044 0.000 2.220 270 E HA 0.371 4.720 4.350 -0.002 0.000 0.256 270 E C -1.354 175.225 176.600 -0.035 0.000 0.881 270 E CA -0.504 55.875 56.400 -0.036 0.000 0.766 270 E CB 0.423 30.105 29.700 -0.031 0.000 1.187 270 E HN 0.345 nan 8.360 nan 0.000 0.419 271 I N 3.360 123.914 120.570 -0.028 0.000 2.474 271 I HA 0.672 4.841 4.170 -0.002 0.000 0.294 271 I C 0.811 176.926 176.117 -0.004 0.000 1.005 271 I CA -0.078 61.211 61.300 -0.018 0.000 1.113 271 I CB 0.640 38.631 38.000 -0.016 0.000 1.289 271 I HN 0.830 nan 8.210 nan 0.000 0.436 272 G N 7.372 116.176 108.800 0.006 0.000 2.655 272 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.680 272 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.680 272 G C -3.161 171.748 174.900 0.015 0.000 1.302 272 G CA -0.999 44.113 45.100 0.019 0.000 0.872 272 G HN 0.478 nan 8.290 nan 0.000 0.540 273 P HA 0.315 nan 4.420 nan 0.000 0.276 273 P C 0.107 177.431 177.300 0.041 0.000 1.252 273 P CA -0.027 63.090 63.100 0.029 0.000 0.802 273 P CB 0.417 32.133 31.700 0.027 0.000 1.035 274 N N -1.997 116.730 118.700 0.046 0.000 2.754 274 N HA -0.108 4.631 4.740 -0.002 0.000 0.248 274 N C -0.547 175.007 175.510 0.074 0.000 1.093 274 N CA 0.851 53.931 53.050 0.050 0.000 0.699 274 N CB -2.047 36.463 38.487 0.038 0.000 1.016 274 N HN 0.319 nan 8.380 nan 0.000 0.552 275 S N 0.001 115.755 115.700 0.091 0.000 2.672 275 S HA 0.492 4.961 4.470 -0.002 0.000 0.276 275 S C -0.425 174.308 174.600 0.221 0.000 1.207 275 S CA -0.428 57.848 58.200 0.126 0.000 1.002 275 S CB 1.688 64.941 63.200 0.089 0.000 0.998 275 S HN 0.289 nan 8.310 nan 0.000 0.542 276 Y N 2.182 122.528 120.300 0.076 0.000 2.349 276 Y HA 0.479 5.028 4.550 -0.002 0.000 0.324 276 Y C -1.581 174.377 175.900 0.096 0.000 1.005 276 Y CA -1.629 56.536 58.100 0.108 0.000 1.240 276 Y CB 0.058 38.570 38.460 0.085 0.000 1.117 276 Y HN 0.478 nan 8.280 nan 0.000 0.463 277 L N 7.119 128.473 121.223 0.218 0.000 2.272 277 L HA 0.616 4.955 4.340 -0.002 0.000 0.289 277 L C 0.183 177.016 176.870 -0.062 0.000 1.032 277 L CA -0.606 54.244 54.840 0.017 0.000 0.810 277 L CB 1.409 43.482 42.059 0.025 0.000 1.205 277 L HN 0.533 nan 8.230 nan 0.000 0.422 278 R N 2.856 123.245 120.500 -0.185 0.000 2.782 278 R HA 0.488 4.827 4.340 -0.002 0.000 0.258 278 R C -2.461 173.782 176.300 -0.096 0.000 1.055 278 R CA -1.949 54.040 56.100 -0.184 0.000 1.065 278 R CB 0.975 31.098 30.300 -0.294 0.000 1.172 278 R HN 0.284 nan 8.270 nan 0.000 0.510 279 P HA -0.124 nan 4.420 nan 0.000 0.261 279 P C -1.185 176.067 177.300 -0.081 0.000 1.173 279 P CA 0.945 63.933 63.100 -0.187 0.000 0.760 279 P CB 0.100 31.721 31.700 -0.132 0.000 0.783 280 Y N -0.680 119.611 120.300 -0.014 0.000 4.457 280 Y HA -0.203 4.346 4.550 -0.001 0.000 0.240 280 Y C 0.508 176.395 175.900 -0.021 0.000 1.133 280 Y CA 0.541 58.631 58.100 -0.017 0.000 2.074 280 Y CB -2.913 35.538 38.460 -0.015 0.000 1.625 280 Y HN 0.239 nan 8.280 nan 0.000 0.704 281 T N 2.001 116.578 114.554 0.038 0.000 2.761 281 T HA 0.602 4.951 4.350 -0.002 0.000 0.296 281 T C 0.403 175.137 174.700 0.057 0.000 0.934 281 T CA -0.033 62.080 62.100 0.021 0.000 1.091 281 T CB 0.459 69.316 68.868 -0.020 0.000 0.896 281 T HN 0.167 nan 8.240 nan 0.000 0.515 282 I N 4.895 125.504 120.570 0.066 0.000 2.420 282 I HA 0.324 4.493 4.170 -0.002 0.000 0.282 282 I C -0.570 175.609 176.117 0.104 0.000 1.019 282 I CA -0.368 61.004 61.300 0.120 0.000 1.130 282 I CB 1.120 39.155 38.000 0.059 0.000 1.262 282 I HN 0.383 nan 8.210 nan 0.000 0.454 283 L N 6.871 128.180 121.223 0.143 0.000 2.262 283 L HA 0.318 4.657 4.340 -0.002 0.000 0.288 283 L C 1.346 178.307 176.870 0.151 0.000 1.035 283 L CA -0.510 54.373 54.840 0.071 0.000 0.820 283 L CB 1.498 43.557 42.059 -0.001 0.000 1.204 283 L HN 0.554 nan 8.230 nan 0.000 0.424 284 V N 0.965 120.944 119.914 0.110 0.000 2.427 284 V HA 0.023 4.142 4.120 -0.002 0.000 0.248 284 V C 0.588 176.767 176.094 0.142 0.000 1.051 284 V CA 1.408 63.800 62.300 0.154 0.000 1.048 284 V CB -0.060 31.800 31.823 0.061 0.000 0.666 284 V HN 0.980 nan 8.190 nan 0.000 0.456 285 E N -0.522 119.710 120.200 0.054 0.000 2.537 285 E HA 0.232 4.581 4.350 -0.002 0.000 0.301 285 E C -0.668 175.925 176.600 -0.012 0.000 0.990 285 E CA -0.551 55.863 56.400 0.022 0.000 0.828 285 E CB 0.891 30.605 29.700 0.025 0.000 1.243 285 E HN 0.300 nan 8.360 nan 0.000 0.414 286 K N 2.153 122.538 120.400 -0.025 0.000 3.244 286 K HA -0.155 4.164 4.320 -0.002 0.000 0.270 286 K C -0.889 175.686 176.600 -0.043 0.000 1.016 286 K CA 0.733 57.001 56.287 -0.032 0.000 0.754 286 K CB -1.149 31.335 32.500 -0.026 0.000 1.326 286 K HN 0.479 nan 8.250 nan 0.000 0.465 287 N N 1.302 119.973 118.700 -0.049 0.000 2.417 287 N HA 0.244 4.983 4.740 -0.002 0.000 0.300 287 N C -0.509 174.963 175.510 -0.064 0.000 1.102 287 N CA -0.613 52.399 53.050 -0.063 0.000 0.886 287 N CB 1.811 40.259 38.487 -0.066 0.000 1.203 287 N HN 0.126 nan 8.380 nan 0.000 0.496 288 K N 2.091 122.446 120.400 -0.075 0.000 2.307 288 K HA 0.431 4.750 4.320 -0.002 0.000 0.263 288 K C -1.157 175.389 176.600 -0.088 0.000 0.973 288 K CA -0.479 55.763 56.287 -0.075 0.000 0.846 288 K CB 0.639 33.095 32.500 -0.073 0.000 1.100 288 K HN 0.396 nan 8.250 nan 0.000 0.438 289 I N 4.374 124.902 120.570 -0.071 0.000 2.439 289 I HA 0.316 4.485 4.170 -0.002 0.000 0.283 289 I C 0.612 176.704 176.117 -0.042 0.000 1.023 289 I CA -0.473 60.791 61.300 -0.059 0.000 1.100 289 I CB 0.857 38.831 38.000 -0.042 0.000 1.238 289 I HN 0.835 nan 8.210 nan 0.000 0.445 290 G N 4.223 112.990 108.800 -0.055 0.000 2.583 290 G HA2 0.669 4.628 3.960 -0.002 0.000 0.280 290 G HA3 0.669 4.628 3.960 -0.002 0.000 0.280 290 G C -0.292 174.617 174.900 0.015 0.000 1.376 290 G CA -0.513 44.559 45.100 -0.046 0.000 1.043 290 G HN 0.667 nan 8.290 nan 0.000 0.538 291 A N -1.218 121.629 122.820 0.045 0.000 2.388 291 A HA 0.510 4.828 4.320 -0.002 0.000 0.257 291 A C 1.100 178.739 177.584 0.092 0.000 1.095 291 A CA 0.744 52.824 52.037 0.072 0.000 0.791 291 A CB -0.197 18.851 19.000 0.080 0.000 1.029 291 A HN 1.694 nan 8.150 nan 0.000 0.489 292 S N -0.889 114.863 115.700 0.087 0.000 3.641 292 S HA -0.137 4.332 4.470 -0.002 0.000 0.346 292 S C -0.005 174.666 174.600 0.118 0.000 1.074 292 S CA 0.835 59.093 58.200 0.097 0.000 1.026 292 S CB -2.082 61.170 63.200 0.087 0.000 0.908 292 S HN 1.050 nan 8.310 nan 0.000 0.479 293 V N 1.206 121.189 119.914 0.114 0.000 2.459 293 V HA 0.594 4.713 4.120 -0.002 0.000 0.295 293 V C 0.229 176.405 176.094 0.137 0.000 1.029 293 V CA -0.506 61.863 62.300 0.114 0.000 0.874 293 V CB 1.923 33.783 31.823 0.062 0.000 0.985 293 V HN 0.454 nan 8.190 nan 0.000 0.438 294 E N 3.568 123.869 120.200 0.168 0.000 2.222 294 E HA 0.735 5.084 4.350 -0.002 0.000 0.267 294 E C -1.944 174.688 176.600 0.054 0.000 0.884 294 E CA -0.476 56.025 56.400 0.169 0.000 0.764 294 E CB 2.372 32.245 29.700 0.287 0.000 1.169 294 E HN 0.453 nan 8.360 nan 0.000 0.413 295 V N 4.046 123.931 119.914 -0.048 0.000 2.789 295 V HA 0.533 4.652 4.120 -0.002 0.000 0.311 295 V C -0.575 175.444 176.094 -0.124 0.000 1.073 295 V CA -0.832 61.387 62.300 -0.135 0.000 0.921 295 V CB 2.055 33.814 31.823 -0.108 0.000 1.009 295 V HN 0.603 nan 8.190 nan 0.000 0.426 296 K N 2.454 122.774 120.400 -0.133 0.000 2.525 296 K HA 0.373 4.692 4.320 -0.002 0.000 0.254 296 K C -0.262 176.321 176.600 -0.027 0.000 0.934 296 K CA -0.612 55.642 56.287 -0.055 0.000 0.802 296 K CB 1.889 34.399 32.500 0.016 0.000 1.295 296 K HN 0.839 nan 8.250 nan 0.000 0.433 297 E N 1.567 121.797 120.200 0.051 0.000 2.197 297 E HA -0.191 4.158 4.350 -0.002 0.000 0.184 297 E C -1.507 175.103 176.600 0.017 0.000 1.439 297 E CA 0.864 57.315 56.400 0.085 0.000 0.688 297 E CB -0.764 28.982 29.700 0.076 0.000 1.090 297 E HN 0.521 nan 8.360 nan 0.000 0.341 298 S N -0.761 114.940 115.700 0.002 0.000 2.607 298 S HA 0.647 5.115 4.470 -0.002 0.000 0.273 298 S C -0.761 173.831 174.600 -0.014 0.000 1.148 298 S CA -0.804 57.379 58.200 -0.029 0.000 0.833 298 S CB 2.357 65.502 63.200 -0.090 0.000 1.130 298 S HN 0.120 nan 8.310 nan 0.000 0.470 299 V N 2.051 121.954 119.914 -0.018 0.000 2.409 299 V HA 0.542 4.661 4.120 -0.002 0.000 0.291 299 V C -0.913 175.157 176.094 -0.040 0.000 1.020 299 V CA -0.392 61.898 62.300 -0.016 0.000 0.848 299 V CB 0.920 32.737 31.823 -0.010 0.000 0.990 299 V HN 0.758 nan 8.190 nan 0.000 0.430 300 I N 5.658 126.199 120.570 -0.048 0.000 2.411 300 I HA 0.424 4.593 4.170 -0.002 0.000 0.284 300 I C 0.206 176.288 176.117 -0.059 0.000 1.012 300 I CA -0.219 61.031 61.300 -0.084 0.000 1.119 300 I CB 1.718 39.644 38.000 -0.124 0.000 1.261 300 I HN 0.519 nan 8.210 nan 0.000 0.448 301 M N 3.202 122.764 119.600 -0.064 0.000 1.855 301 M HA 0.236 4.715 4.480 -0.002 0.000 0.221 301 M C 0.166 176.432 176.300 -0.058 0.000 1.275 301 M CA -0.465 54.806 55.300 -0.047 0.000 0.937 301 M CB 0.271 32.845 32.600 -0.045 0.000 1.279 301 M HN 0.371 nan 8.290 nan 0.000 0.490 302 E N 0.798 120.970 120.200 -0.046 0.000 2.480 302 E HA 0.180 4.529 4.350 -0.002 0.000 0.258 302 E C 0.870 177.430 176.600 -0.067 0.000 0.984 302 E CA 1.202 57.578 56.400 -0.041 0.000 0.930 302 E CB -0.260 29.423 29.700 -0.029 0.000 0.936 302 E HN 0.806 nan 8.360 nan 0.000 0.466 303 G N 2.794 111.560 108.800 -0.057 0.000 2.180 303 G HA2 -0.355 3.603 3.960 -0.002 0.000 0.263 303 G HA3 -0.355 3.603 3.960 -0.002 0.000 0.263 303 G C 0.320 175.170 174.900 -0.083 0.000 0.989 303 G CA 0.473 45.536 45.100 -0.061 0.000 0.692 303 G HN 0.477 nan 8.290 nan 0.000 0.526 304 S N 0.080 115.718 115.700 -0.105 0.000 2.580 304 S HA 0.527 4.996 4.470 -0.002 0.000 0.274 304 S C 0.374 174.893 174.600 -0.135 0.000 1.329 304 S CA 0.012 58.131 58.200 -0.134 0.000 1.036 304 S CB 1.241 64.340 63.200 -0.169 0.000 0.919 304 S HN 0.404 nan 8.310 nan 0.000 0.515 305 K N 2.341 122.657 120.400 -0.140 0.000 2.463 305 K HA 0.425 4.744 4.320 -0.002 0.000 0.255 305 K C -1.317 175.194 176.600 -0.148 0.000 0.942 305 K CA -0.590 55.625 56.287 -0.120 0.000 0.814 305 K CB 1.259 33.717 32.500 -0.070 0.000 1.122 305 K HN 0.351 nan 8.250 nan 0.000 0.425 306 I N 5.468 125.943 120.570 -0.159 0.000 2.621 306 I HA 0.180 4.349 4.170 -0.002 0.000 0.276 306 I C -1.834 174.226 176.117 -0.095 0.000 1.118 306 I CA -2.358 58.866 61.300 -0.127 0.000 1.159 306 I CB 0.614 38.507 38.000 -0.179 0.000 1.357 306 I HN 0.388 nan 8.210 nan 0.000 0.513 307 P HA 0.069 nan 4.420 nan 0.000 0.245 307 P C -0.127 176.887 177.300 -0.476 0.000 1.199 307 P CA 0.906 63.781 63.100 -0.376 0.000 0.807 307 P CB 0.875 32.225 31.700 -0.583 0.000 1.002 308 H N -0.002 119.109 119.070 0.070 0.000 2.947 308 H HA 0.268 4.823 4.556 -0.002 0.000 0.354 308 H C 0.334 175.707 175.328 0.075 0.000 1.085 308 H CA -0.918 55.168 56.048 0.063 0.000 1.253 308 H CB 1.631 31.422 29.762 0.050 0.000 1.757 308 H HN -0.189 nan 8.280 nan 0.000 0.523 309 L N 1.385 122.723 121.223 0.192 0.000 3.597 309 L HA -0.208 4.131 4.340 -0.002 0.000 0.440 309 L C -0.495 176.462 176.870 0.145 0.000 1.277 309 L CA 0.576 55.502 54.840 0.144 0.000 0.852 309 L CB -1.584 40.544 42.059 0.114 0.000 1.708 309 L HN 0.459 nan 8.230 nan 0.000 0.885 310 S N -1.115 114.684 115.700 0.164 0.000 2.536 310 S HA 0.693 5.162 4.470 -0.002 0.000 0.287 310 S C -1.179 173.552 174.600 0.219 0.000 1.101 310 S CA -0.561 57.754 58.200 0.192 0.000 0.950 310 S CB 2.333 65.675 63.200 0.236 0.000 1.056 310 S HN 0.203 nan 8.310 nan 0.000 0.481 311 Y N 2.682 123.039 120.300 0.095 0.000 2.341 311 Y HA 0.667 5.215 4.550 -0.002 0.000 0.338 311 Y C -1.273 174.674 175.900 0.079 0.000 0.965 311 Y CA -0.958 57.181 58.100 0.064 0.000 1.108 311 Y CB 0.918 39.404 38.460 0.043 0.000 1.180 311 Y HN 0.361 nan 8.280 nan 0.000 0.458 312 V N 5.984 125.535 119.914 -0.605 0.000 2.407 312 V HA 0.761 4.879 4.120 -0.002 0.000 0.291 312 V C 0.057 175.697 176.094 -0.756 0.000 1.018 312 V CA -0.413 61.583 62.300 -0.507 0.000 0.842 312 V CB 1.296 32.966 31.823 -0.255 0.000 0.996 312 V HN 0.998 nan 8.190 nan 0.000 0.426 313 G N 1.785 110.174 108.800 -0.686 0.000 2.617 313 G HA2 0.587 4.546 3.960 -0.002 0.000 0.306 313 G HA3 0.587 4.546 3.960 -0.002 0.000 0.306 313 G C -0.399 174.388 174.900 -0.188 0.000 1.360 313 G CA -0.433 44.416 45.100 -0.419 0.000 0.983 313 G HN 0.703 nan 8.290 nan 0.000 0.496 314 D N 0.187 120.523 120.400 -0.106 0.000 2.708 314 D HA -0.163 4.476 4.640 -0.002 0.000 0.236 314 D C 0.458 176.681 176.300 -0.127 0.000 1.146 314 D CA 1.656 55.611 54.000 -0.076 0.000 0.662 314 D CB -0.928 39.837 40.800 -0.057 0.000 1.059 314 D HN 0.352 nan 8.370 nan 0.000 0.428 315 S N -0.893 114.723 115.700 -0.139 0.000 2.677 315 S HA 0.706 5.175 4.470 -0.002 0.000 0.304 315 S C 0.035 174.585 174.600 -0.084 0.000 1.108 315 S CA -0.787 57.298 58.200 -0.191 0.000 0.944 315 S CB 3.235 66.322 63.200 -0.188 0.000 1.127 315 S HN 0.025 nan 8.310 nan 0.000 0.511 316 V N 2.021 121.909 119.914 -0.042 0.000 2.407 316 V HA 0.507 4.625 4.120 -0.002 0.000 0.291 316 V C -0.929 175.189 176.094 0.040 0.000 1.018 316 V CA -0.372 61.974 62.300 0.076 0.000 0.842 316 V CB 0.975 32.953 31.823 0.258 0.000 0.996 316 V HN 0.719 nan 8.190 nan 0.000 0.426 317 I N 4.014 124.568 120.570 -0.027 0.000 2.436 317 I HA 0.703 4.871 4.170 -0.002 0.000 0.289 317 I C 0.685 176.764 176.117 -0.064 0.000 1.010 317 I CA -0.326 60.938 61.300 -0.060 0.000 1.098 317 I CB 1.977 39.877 38.000 -0.168 0.000 1.266 317 I HN 0.704 nan 8.210 nan 0.000 0.434 318 A N 6.256 129.045 122.820 -0.051 0.000 2.599 318 A HA 0.424 4.743 4.320 -0.002 0.000 0.257 318 A C 0.110 177.627 177.584 -0.112 0.000 1.641 318 A CA -0.180 51.821 52.037 -0.061 0.000 0.842 318 A CB 0.193 19.169 19.000 -0.040 0.000 1.599 318 A HN 0.703 nan 8.150 nan 0.000 0.585 319 E N 0.106 120.219 120.200 -0.145 0.000 2.319 319 E HA 0.190 4.538 4.350 -0.002 0.000 0.268 319 E C -1.190 175.196 176.600 -0.357 0.000 1.050 319 E CA -0.166 56.112 56.400 -0.203 0.000 0.878 319 E CB 0.471 30.073 29.700 -0.163 0.000 1.066 319 E HN 0.529 nan 8.360 nan 0.000 0.406 320 D N 0.249 120.469 120.400 -0.299 0.000 2.701 320 D HA -0.127 4.511 4.640 -0.002 0.000 0.235 320 D C -0.505 175.661 176.300 -0.224 0.000 1.155 320 D CA 0.556 54.379 54.000 -0.294 0.000 0.649 320 D CB -1.513 39.034 40.800 -0.422 0.000 1.050 320 D HN 0.250 nan 8.370 nan 0.000 0.425 321 V N 0.945 120.763 119.914 -0.160 0.000 2.567 321 V HA 0.303 4.421 4.120 -0.002 0.000 0.289 321 V C 0.708 176.782 176.094 -0.034 0.000 1.049 321 V CA -0.567 61.688 62.300 -0.076 0.000 0.969 321 V CB 1.878 33.650 31.823 -0.085 0.000 0.995 321 V HN 0.121 nan 8.190 nan 0.000 0.471 322 N N 2.756 121.503 118.700 0.078 0.000 2.314 322 N HA 0.450 5.189 4.740 -0.002 0.000 0.294 322 N C -1.364 174.346 175.510 0.334 0.000 1.029 322 N CA -0.485 52.636 53.050 0.118 0.000 0.845 322 N CB 2.006 40.552 38.487 0.098 0.000 1.321 322 N HN 0.368 nan 8.380 nan 0.000 0.481 323 F N 1.040 120.985 119.950 -0.008 0.000 2.411 323 F HA 0.330 4.856 4.527 -0.002 0.000 0.355 323 F C 1.537 177.358 175.800 0.035 0.000 1.117 323 F CA -1.093 56.910 58.000 0.006 0.000 1.139 323 F CB 0.522 39.519 39.000 -0.005 0.000 1.120 323 F HN 0.378 nan 8.300 nan 0.000 0.493 324 G N 2.261 111.144 108.800 0.139 0.000 2.491 324 G HA2 0.354 4.312 3.960 -0.002 0.000 0.238 324 G HA3 0.354 4.312 3.960 -0.002 0.000 0.238 324 G C -0.159 174.814 174.900 0.123 0.000 1.277 324 G CA -0.375 44.790 45.100 0.108 0.000 0.851 324 G HN 0.966 nan 8.290 nan 0.000 0.573 325 A N 0.513 123.437 122.820 0.174 0.000 2.591 325 A HA 0.462 4.781 4.320 -0.002 0.000 0.244 325 A C 1.761 179.386 177.584 0.067 0.000 1.031 325 A CA 1.442 53.569 52.037 0.150 0.000 0.767 325 A CB -0.583 18.432 19.000 0.024 0.000 0.942 325 A HN 2.714 nan 8.150 nan 0.000 0.514 326 G N 2.433 111.283 108.800 0.083 0.000 2.159 326 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.256 326 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.256 326 G C 0.383 175.283 174.900 0.000 0.000 0.977 326 G CA 0.486 45.610 45.100 0.040 0.000 0.652 326 G HN 1.268 nan 8.290 nan 0.000 0.531 327 T N 0.921 115.448 114.554 -0.044 0.000 2.913 327 T HA 0.609 4.957 4.350 -0.002 0.000 0.297 327 T C 0.302 174.957 174.700 -0.074 0.000 1.029 327 T CA 0.266 62.250 62.100 -0.194 0.000 1.104 327 T CB 1.350 69.884 68.868 -0.557 0.000 0.964 327 T HN 0.449 nan 8.240 nan 0.000 0.532 328 L N 2.875 124.063 121.223 -0.059 0.000 2.464 328 L HA 0.544 4.882 4.340 -0.002 0.000 0.266 328 L C -0.698 176.186 176.870 0.023 0.000 0.965 328 L CA -0.846 54.027 54.840 0.056 0.000 0.833 328 L CB 1.872 43.976 42.059 0.075 0.000 1.296 328 L HN 0.513 nan 8.230 nan 0.000 0.405 329 I N 2.204 122.813 120.570 0.066 0.000 2.353 329 I HA 0.548 4.716 4.170 -0.002 0.000 0.293 329 I C 0.497 176.663 176.117 0.081 0.000 0.992 329 I CA -0.430 60.888 61.300 0.031 0.000 1.268 329 I CB 1.927 39.924 38.000 -0.006 0.000 1.387 329 I HN 0.669 nan 8.210 nan 0.000 0.478 330 A N 4.819 127.668 122.820 0.048 0.000 2.309 330 A HA 0.409 4.728 4.320 -0.002 0.000 0.298 330 A C 0.349 177.957 177.584 0.041 0.000 1.165 330 A CA -0.588 51.490 52.037 0.069 0.000 0.821 330 A CB 0.227 19.256 19.000 0.048 0.000 1.102 330 A HN 0.834 nan 8.150 nan 0.000 0.500 331 N N 1.172 119.912 118.700 0.065 0.000 2.197 331 N HA 0.268 5.007 4.740 -0.002 0.000 0.228 331 N C -0.892 174.623 175.510 0.009 0.000 1.212 331 N CA -0.044 53.019 53.050 0.021 0.000 0.883 331 N CB 0.392 38.901 38.487 0.037 0.000 1.107 331 N HN 0.388 nan 8.380 nan 0.000 0.519 332 L N 0.473 121.708 121.223 0.021 0.000 2.493 332 L HA 0.475 4.814 4.340 -0.002 0.000 0.265 332 L C -0.787 176.094 176.870 0.018 0.000 0.954 332 L CA -0.463 54.382 54.840 0.009 0.000 0.844 332 L CB 2.083 44.154 42.059 0.020 0.000 1.302 332 L HN -0.050 nan 8.230 nan 0.000 0.405 333 R N 3.259 123.746 120.500 -0.022 0.000 2.679 333 R HA 0.229 4.568 4.340 -0.002 0.000 0.269 333 R C 0.873 177.155 176.300 -0.030 0.000 1.076 333 R CA 0.241 56.312 56.100 -0.048 0.000 1.160 333 R CB 0.334 30.528 30.300 -0.177 0.000 1.054 333 R HN 0.744 nan 8.270 nan 0.000 0.507 334 F N 0.078 120.024 119.950 -0.007 0.000 2.307 334 F HA -0.128 4.397 4.527 -0.002 0.000 0.301 334 F C 0.908 176.705 175.800 -0.006 0.000 1.076 334 F CA 0.988 58.985 58.000 -0.006 0.000 1.383 334 F CB -0.271 38.727 39.000 -0.003 0.000 1.055 334 F HN 0.528 nan 8.300 nan 0.000 0.526 335 D N -0.973 119.223 120.400 -0.339 0.000 2.395 335 D HA 0.034 4.673 4.640 -0.002 0.000 0.213 335 D C 0.428 176.637 176.300 -0.151 0.000 1.110 335 D CA 0.071 53.924 54.000 -0.244 0.000 0.835 335 D CB -0.621 39.950 40.800 -0.382 0.000 0.965 335 D HN 0.506 nan 8.370 nan 0.000 0.505 336 E N -0.559 119.571 120.200 -0.117 0.000 2.971 336 E HA -0.311 4.037 4.350 -0.002 0.000 0.271 336 E C -0.453 176.101 176.600 -0.076 0.000 1.053 336 E CA 0.863 57.220 56.400 -0.071 0.000 0.817 336 E CB -1.710 27.968 29.700 -0.037 0.000 1.410 336 E HN 0.526 nan 8.360 nan 0.000 0.445 337 K N 1.266 121.605 120.400 -0.101 0.000 2.127 337 K HA 0.405 4.724 4.320 -0.002 0.000 0.240 337 K C 0.211 176.752 176.600 -0.098 0.000 1.024 337 K CA -0.805 55.427 56.287 -0.092 0.000 0.918 337 K CB 0.649 33.091 32.500 -0.096 0.000 1.108 337 K HN 0.005 nan 8.250 nan 0.000 0.485 338 E N 0.747 120.890 120.200 -0.095 0.000 2.708 338 E HA -0.082 4.266 4.350 -0.002 0.000 0.260 338 E C -0.505 176.021 176.600 -0.124 0.000 0.937 338 E CA 0.007 56.339 56.400 -0.115 0.000 0.953 338 E CB 0.231 29.861 29.700 -0.117 0.000 0.915 338 E HN 0.150 nan 8.360 nan 0.000 0.487 339 V N 5.308 125.136 119.914 -0.143 0.000 2.470 339 V HA 0.012 4.131 4.120 -0.002 0.000 0.276 339 V C 0.609 176.615 176.094 -0.146 0.000 1.040 339 V CA -0.111 62.111 62.300 -0.128 0.000 1.008 339 V CB 0.563 32.316 31.823 -0.117 0.000 0.990 339 V HN 0.484 nan 8.190 nan 0.000 0.477 340 K N 3.852 124.201 120.400 -0.086 0.000 2.118 340 K HA 0.683 5.002 4.320 -0.002 0.000 0.264 340 K C -0.719 175.889 176.600 0.014 0.000 1.000 340 K CA -0.450 55.807 56.287 -0.050 0.000 0.929 340 K CB 2.042 34.528 32.500 -0.023 0.000 1.021 340 K HN 0.414 nan 8.250 nan 0.000 0.463 341 V N 1.940 121.897 119.914 0.071 0.000 2.760 341 V HA 0.185 4.303 4.120 -0.002 0.000 0.309 341 V C -0.548 175.632 176.094 0.142 0.000 1.077 341 V CA -1.260 61.143 62.300 0.171 0.000 0.910 341 V CB 2.089 34.124 31.823 0.353 0.000 1.008 341 V HN 0.640 nan 8.190 nan 0.000 0.424 342 N N 2.541 121.311 118.700 0.116 0.000 2.442 342 N HA 0.418 5.156 4.740 -0.002 0.000 0.265 342 N C -0.774 174.778 175.510 0.070 0.000 1.138 342 N CA -0.008 53.092 53.050 0.082 0.000 0.956 342 N CB 1.826 40.355 38.487 0.070 0.000 1.067 342 N HN 0.444 nan 8.380 nan 0.000 0.474 343 V N 3.386 123.331 119.914 0.053 0.000 2.482 343 V HA 0.218 4.337 4.120 -0.002 0.000 0.295 343 V C 0.251 176.345 176.094 -0.001 0.000 1.026 343 V CA -0.917 61.387 62.300 0.007 0.000 0.856 343 V CB 1.242 33.059 31.823 -0.009 0.000 1.001 343 V HN 0.682 nan 8.190 nan 0.000 0.424 344 K N 3.743 124.138 120.400 -0.008 0.000 3.278 344 K HA -0.239 4.080 4.320 -0.002 0.000 0.270 344 K C 1.097 177.705 176.600 0.013 0.000 0.955 344 K CA 0.667 56.954 56.287 -0.000 0.000 0.723 344 K CB -1.277 31.215 32.500 -0.013 0.000 1.382 344 K HN 1.619 nan 8.250 nan 0.000 0.461 345 G N 0.063 108.878 108.800 0.024 0.000 2.168 345 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.257 345 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.257 345 G C -0.175 174.741 174.900 0.026 0.000 0.997 345 G CA 0.998 46.115 45.100 0.028 0.000 0.708 345 G HN 0.400 nan 8.290 nan 0.000 0.520 346 K N -0.193 120.223 120.400 0.027 0.000 2.324 346 K HA 0.430 4.749 4.320 -0.002 0.000 0.253 346 K C 0.068 176.692 176.600 0.041 0.000 0.932 346 K CA -1.099 55.205 56.287 0.028 0.000 0.799 346 K CB 1.153 33.666 32.500 0.021 0.000 1.154 346 K HN -0.011 nan 8.250 nan 0.000 0.425 347 R N 3.544 124.067 120.500 0.037 0.000 2.291 347 R HA 0.214 4.552 4.340 -0.002 0.000 0.333 347 R C 0.144 176.469 176.300 0.041 0.000 1.082 347 R CA -0.020 56.104 56.100 0.041 0.000 0.948 347 R CB -0.803 29.514 30.300 0.027 0.000 1.009 347 R HN 0.631 nan 8.270 nan 0.000 0.460 348 I N -1.802 118.808 120.570 0.066 0.000 2.740 348 I HA 0.460 4.629 4.170 -0.002 0.000 0.303 348 I C 0.159 176.294 176.117 0.031 0.000 1.044 348 I CA -0.919 60.422 61.300 0.067 0.000 1.064 348 I CB 2.235 40.306 38.000 0.117 0.000 1.249 348 I HN 0.206 nan 8.210 nan 0.000 0.433 349 S N 1.989 117.679 115.700 -0.017 0.000 2.565 349 S HA 0.221 4.690 4.470 -0.002 0.000 0.274 349 S C 1.100 175.548 174.600 -0.255 0.000 1.309 349 S CA 0.047 58.176 58.200 -0.119 0.000 1.043 349 S CB 1.053 64.193 63.200 -0.099 0.000 0.939 349 S HN 0.887 nan 8.310 nan 0.000 0.504 350 S N 3.282 118.641 115.700 -0.569 0.000 2.527 350 S HA 0.247 4.716 4.470 -0.002 0.000 0.222 350 S C 1.586 175.735 174.600 -0.753 0.000 0.985 350 S CA 0.583 58.003 58.200 -1.301 0.000 0.921 350 S CB -0.588 61.769 63.200 -1.406 0.000 0.772 350 S HN 2.019 nan 8.310 nan 0.000 0.529 351 G N 1.166 109.748 108.800 -0.363 0.000 2.184 351 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.264 351 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.264 351 G C 0.065 174.848 174.900 -0.195 0.000 0.975 351 G CA 0.175 45.154 45.100 -0.201 0.000 0.642 351 G HN 0.629 nan 8.290 nan 0.000 0.536 352 R N -0.494 119.844 120.500 -0.270 0.000 2.494 352 R HA 0.592 4.931 4.340 -0.002 0.000 0.305 352 R C 1.192 177.404 176.300 -0.147 0.000 0.959 352 R CA -0.775 55.212 56.100 -0.189 0.000 0.864 352 R CB 1.302 31.475 30.300 -0.211 0.000 1.159 352 R HN 0.119 nan 8.270 nan 0.000 0.446 353 R N 1.706 122.149 120.500 -0.095 0.000 2.093 353 R HA 0.035 4.374 4.340 -0.002 0.000 0.224 353 R C -0.219 176.043 176.300 -0.064 0.000 1.101 353 R CA 1.152 57.207 56.100 -0.074 0.000 0.979 353 R CB 0.418 30.689 30.300 -0.049 0.000 0.877 353 R HN 0.354 nan 8.270 nan 0.000 0.441 354 K N 1.504 121.872 120.400 -0.054 0.000 2.281 354 K HA 0.254 4.573 4.320 -0.002 0.000 0.272 354 K C -1.293 175.271 176.600 -0.060 0.000 1.048 354 K CA -0.511 55.753 56.287 -0.039 0.000 0.898 354 K CB 1.490 33.985 32.500 -0.009 0.000 1.128 354 K HN -0.054 nan 8.250 nan 0.000 0.460 355 L N 1.858 123.037 121.223 -0.074 0.000 2.562 355 L HA 0.403 4.742 4.340 -0.002 0.000 0.266 355 L C -0.135 176.654 176.870 -0.135 0.000 0.949 355 L CA -0.148 54.629 54.840 -0.106 0.000 0.879 355 L CB 1.845 43.832 42.059 -0.120 0.000 1.278 355 L HN 0.658 nan 8.230 nan 0.000 0.404 356 G N 2.688 111.372 108.800 -0.194 0.000 3.372 356 G HA2 0.732 4.690 3.960 -0.002 0.000 0.178 356 G HA3 0.732 4.690 3.960 -0.002 0.000 0.178 356 G C -0.545 174.124 174.900 -0.385 0.000 1.817 356 G CA 0.106 45.078 45.100 -0.213 0.000 0.996 356 G HN 0.958 nan 8.290 nan 0.000 0.559 357 A N -1.383 121.183 122.820 -0.423 0.000 2.354 357 A HA 0.756 5.075 4.320 -0.002 0.000 0.321 357 A C -1.734 175.461 177.584 -0.649 0.000 1.125 357 A CA -0.600 51.173 52.037 -0.441 0.000 0.799 357 A CB 1.145 20.053 19.000 -0.153 0.000 1.293 357 A HN 0.362 nan 8.150 nan 0.000 0.452 358 F N 1.686 121.656 119.950 0.032 0.000 2.382 358 F HA 0.459 4.985 4.527 -0.002 0.000 0.361 358 F C -0.176 175.630 175.800 0.011 0.000 1.109 358 F CA -0.734 57.277 58.000 0.018 0.000 1.031 358 F CB 1.333 40.345 39.000 0.020 0.000 1.234 358 F HN 0.193 nan 8.300 nan 0.000 0.445 359 I N 2.882 123.540 120.570 0.147 0.000 2.339 359 I HA 0.357 4.525 4.170 -0.002 0.000 0.290 359 I C 0.811 176.969 176.117 0.070 0.000 0.994 359 I CA -0.510 60.852 61.300 0.104 0.000 1.191 359 I CB 1.020 39.086 38.000 0.110 0.000 1.343 359 I HN 0.616 nan 8.210 nan 0.000 0.458 360 G N 4.092 112.937 108.800 0.076 0.000 2.594 360 G HA2 0.360 4.318 3.960 -0.002 0.000 0.243 360 G HA3 0.360 4.318 3.960 -0.002 0.000 0.243 360 G C 0.532 175.434 174.900 0.004 0.000 1.229 360 G CA -0.347 44.793 45.100 0.067 0.000 0.843 360 G HN 0.802 nan 8.290 nan 0.000 0.578 361 G N -0.867 107.914 108.800 -0.031 0.000 2.391 361 G HA2 0.307 4.266 3.960 -0.002 0.000 0.234 361 G HA3 0.307 4.266 3.960 -0.002 0.000 0.234 361 G C 0.491 175.246 174.900 -0.243 0.000 1.284 361 G CA 0.405 45.403 45.100 -0.170 0.000 0.873 361 G HN 1.034 nan 8.290 nan 0.000 0.549 362 H N -1.565 117.364 119.070 -0.235 0.000 3.080 362 H HA -0.182 4.372 4.556 -0.002 0.000 0.254 362 H C 0.777 176.008 175.328 -0.162 0.000 1.179 362 H CA 0.643 56.530 56.048 -0.269 0.000 1.144 362 H CB -2.021 27.366 29.762 -0.624 0.000 1.261 362 H HN 0.365 nan 8.280 nan 0.000 0.333 363 V N 1.184 121.092 119.914 -0.010 0.000 2.763 363 V HA 0.057 4.176 4.120 -0.002 0.000 0.306 363 V C 1.116 177.275 176.094 0.110 0.000 1.059 363 V CA 0.625 62.965 62.300 0.067 0.000 1.138 363 V CB 1.378 33.253 31.823 0.087 0.000 0.940 363 V HN 0.274 nan 8.190 nan 0.000 0.489 364 R N 2.628 123.202 120.500 0.124 0.000 2.502 364 R HA 0.515 4.854 4.340 -0.002 0.000 0.300 364 R C -0.441 175.921 176.300 0.105 0.000 0.984 364 R CA -0.385 55.794 56.100 0.131 0.000 0.882 364 R CB 1.608 31.982 30.300 0.123 0.000 1.180 364 R HN 0.885 nan 8.270 nan 0.000 0.444 365 T N 0.888 115.485 114.554 0.072 0.000 2.867 365 T HA 0.548 4.897 4.350 -0.002 0.000 0.282 365 T C 0.722 175.412 174.700 -0.018 0.000 1.000 365 T CA -0.663 61.415 62.100 -0.036 0.000 1.042 365 T CB 1.780 70.495 68.868 -0.256 0.000 0.973 365 T HN 0.615 nan 8.240 nan 0.000 0.465 366 G N 2.254 111.044 108.800 -0.017 0.000 2.664 366 G HA2 0.426 4.385 3.960 -0.002 0.000 0.242 366 G HA3 0.426 4.385 3.960 -0.002 0.000 0.242 366 G C 0.577 175.439 174.900 -0.063 0.000 1.225 366 G CA -0.929 44.146 45.100 -0.041 0.000 0.849 366 G HN 1.199 nan 8.290 nan 0.000 0.581 367 I N -1.545 118.993 120.570 -0.053 0.000 2.993 367 I HA -0.060 4.109 4.170 -0.002 0.000 0.301 367 I C 0.830 176.909 176.117 -0.064 0.000 1.229 367 I CA 0.233 61.505 61.300 -0.047 0.000 1.435 367 I CB 0.116 38.090 38.000 -0.043 0.000 1.328 367 I HN 0.528 nan 8.210 nan 0.000 0.584 368 N N 2.428 121.099 118.700 -0.049 0.000 2.741 368 N HA -0.158 4.581 4.740 -0.002 0.000 0.250 368 N C -0.503 174.976 175.510 -0.053 0.000 1.115 368 N CA 0.834 53.859 53.050 -0.042 0.000 0.724 368 N CB -1.096 37.370 38.487 -0.036 0.000 1.090 368 N HN 0.542 nan 8.380 nan 0.000 0.558 369 V N 0.747 120.609 119.914 -0.087 0.000 2.637 369 V HA 0.173 4.292 4.120 -0.002 0.000 0.296 369 V C 0.744 176.775 176.094 -0.105 0.000 1.046 369 V CA 0.433 62.673 62.300 -0.100 0.000 1.066 369 V CB 1.348 33.086 31.823 -0.142 0.000 0.968 369 V HN 0.269 nan 8.190 nan 0.000 0.483 370 T N 7.376 121.891 114.554 -0.065 0.000 2.788 370 T HA 0.546 4.895 4.350 -0.002 0.000 0.296 370 T C -0.248 174.414 174.700 -0.064 0.000 1.009 370 T CA -0.098 61.974 62.100 -0.046 0.000 0.949 370 T CB 0.359 69.221 68.868 -0.010 0.000 0.946 370 T HN 0.379 nan 8.240 nan 0.000 0.453 371 I N 4.352 124.875 120.570 -0.079 0.000 2.330 371 I HA 0.297 4.466 4.170 -0.002 0.000 0.289 371 I C -0.193 175.897 176.117 -0.047 0.000 1.001 371 I CA -0.947 60.301 61.300 -0.087 0.000 1.193 371 I CB 1.129 39.066 38.000 -0.106 0.000 1.345 371 I HN 0.285 nan 8.210 nan 0.000 0.461 372 L N 8.687 129.887 121.223 -0.038 0.000 2.476 372 L HA 0.280 4.619 4.340 -0.002 0.000 0.255 372 L C -2.072 174.787 176.870 -0.019 0.000 1.218 372 L CA -1.089 53.747 54.840 -0.007 0.000 0.819 372 L CB -0.502 41.566 42.059 0.015 0.000 1.119 372 L HN 0.355 nan 8.230 nan 0.000 0.485 373 P HA 0.195 nan 4.420 nan 0.000 0.271 373 P C 0.433 177.714 177.300 -0.032 0.000 1.216 373 P CA 0.374 63.454 63.100 -0.033 0.000 0.776 373 P CB 0.599 32.285 31.700 -0.023 0.000 0.881 374 G N 0.981 109.744 108.800 -0.062 0.000 2.168 374 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.257 374 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.257 374 G C 0.166 175.126 174.900 0.102 0.000 0.997 374 G CA -0.136 44.979 45.100 0.025 0.000 0.708 374 G HN 0.537 nan 8.290 nan 0.000 0.520 375 V N 0.384 120.313 119.914 0.025 0.000 2.649 375 V HA 0.423 4.542 4.120 -0.002 0.000 0.292 375 V C 0.696 176.855 176.094 0.109 0.000 1.055 375 V CA 0.006 62.333 62.300 0.044 0.000 1.023 375 V CB 1.502 33.305 31.823 -0.033 0.000 0.992 375 V HN 0.342 nan 8.190 nan 0.000 0.480 376 K N 5.587 126.066 120.400 0.132 0.000 2.206 376 K HA 0.621 4.940 4.320 -0.002 0.000 0.264 376 K C -1.058 175.595 176.600 0.089 0.000 0.967 376 K CA -0.375 56.010 56.287 0.163 0.000 0.844 376 K CB 1.813 34.410 32.500 0.161 0.000 1.099 376 K HN 0.481 nan 8.250 nan 0.000 0.441 377 I N 2.221 122.845 120.570 0.090 0.000 2.362 377 I HA 0.202 4.371 4.170 -0.002 0.000 0.289 377 I C 0.809 177.011 176.117 0.142 0.000 0.994 377 I CA -0.801 60.545 61.300 0.077 0.000 1.158 377 I CB 1.651 39.671 38.000 0.033 0.000 1.315 377 I HN 0.705 nan 8.210 nan 0.000 0.451 378 G N 4.414 113.345 108.800 0.219 0.000 2.484 378 G HA2 0.320 4.278 3.960 -0.002 0.000 0.235 378 G HA3 0.320 4.278 3.960 -0.002 0.000 0.235 378 G C 0.421 175.517 174.900 0.327 0.000 1.282 378 G CA -0.289 45.065 45.100 0.423 0.000 0.857 378 G HN 0.832 nan 8.290 nan 0.000 0.571 379 A N 1.146 124.273 122.820 0.513 0.000 2.555 379 A HA 0.389 4.707 4.320 -0.002 0.000 0.233 379 A C 0.526 178.100 177.584 -0.017 0.000 1.060 379 A CA 0.708 52.863 52.037 0.197 0.000 0.759 379 A CB -0.355 18.871 19.000 0.376 0.000 0.995 379 A HN 1.487 nan 8.150 nan 0.000 0.506 380 Y N -2.025 118.280 120.300 0.008 0.000 4.881 380 Y HA -0.252 4.297 4.550 -0.002 0.000 0.241 380 Y C 1.219 177.088 175.900 -0.052 0.000 0.985 380 Y CA 0.717 58.769 58.100 -0.079 0.000 1.976 380 Y CB -2.233 36.042 38.460 -0.307 0.000 1.528 380 Y HN 1.121 nan 8.280 nan 0.000 0.581 381 A N 0.951 123.825 122.820 0.089 0.000 2.386 381 A HA 0.655 4.974 4.320 -0.002 0.000 0.248 381 A C 0.468 178.136 177.584 0.141 0.000 1.082 381 A CA -0.207 51.895 52.037 0.109 0.000 0.789 381 A CB 0.461 19.519 19.000 0.098 0.000 1.025 381 A HN 0.206 nan 8.150 nan 0.000 0.490 382 R N 1.293 121.904 120.500 0.185 0.000 2.476 382 R HA 0.418 4.757 4.340 -0.002 0.000 0.305 382 R C -1.346 175.082 176.300 0.213 0.000 0.965 382 R CA -0.621 55.614 56.100 0.225 0.000 0.867 382 R CB 1.354 31.840 30.300 0.309 0.000 1.176 382 R HN 0.588 nan 8.270 nan 0.000 0.447 383 I N 3.945 124.612 120.570 0.161 0.000 2.330 383 I HA 0.199 4.368 4.170 -0.002 0.000 0.289 383 I C 0.197 176.416 176.117 0.171 0.000 1.001 383 I CA -1.266 60.117 61.300 0.139 0.000 1.193 383 I CB 0.405 38.440 38.000 0.058 0.000 1.345 383 I HN 0.460 nan 8.210 nan 0.000 0.461 384 Y N 8.831 129.154 120.300 0.040 0.000 2.712 384 Y HA 0.096 4.645 4.550 -0.002 0.000 0.333 384 Y C -1.886 174.054 175.900 0.066 0.000 1.225 384 Y CA -1.022 57.140 58.100 0.103 0.000 1.499 384 Y CB 0.327 38.827 38.460 0.066 0.000 1.288 384 Y HN 0.429 nan 8.280 nan 0.000 0.575 385 P HA 0.019 nan 4.420 nan 0.000 0.263 385 P C 0.412 177.599 177.300 -0.189 0.000 1.175 385 P CA 2.332 65.243 63.100 -0.315 0.000 0.761 385 P CB 0.338 31.755 31.700 -0.472 0.000 0.794 386 G N 1.726 110.477 108.800 -0.081 0.000 2.189 386 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.267 386 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.267 386 G C 0.519 175.446 174.900 0.044 0.000 0.975 386 G CA 0.137 45.227 45.100 -0.016 0.000 0.644 386 G HN 0.856 nan 8.290 nan 0.000 0.537 387 A N -0.649 122.224 122.820 0.088 0.000 2.332 387 A HA 0.676 4.994 4.320 -0.002 0.000 0.258 387 A C 0.403 178.074 177.584 0.146 0.000 1.087 387 A CA 0.404 52.544 52.037 0.171 0.000 0.802 387 A CB 1.083 20.258 19.000 0.291 0.000 1.042 387 A HN 1.129 nan 8.150 nan 0.000 0.489 388 V N 2.602 122.629 119.914 0.188 0.000 2.313 388 V HA 0.207 4.326 4.120 -0.002 0.000 0.278 388 V C -0.165 176.009 176.094 0.134 0.000 1.017 388 V CA -0.481 61.887 62.300 0.113 0.000 0.823 388 V CB 1.064 32.936 31.823 0.081 0.000 1.010 388 V HN 0.566 nan 8.190 nan 0.000 0.443 389 V N 5.807 125.689 119.914 -0.055 0.000 2.341 389 V HA 0.129 4.248 4.120 -0.002 0.000 0.248 389 V C 1.001 176.994 176.094 -0.168 0.000 1.107 389 V CA -0.185 61.913 62.300 -0.338 0.000 1.069 389 V CB -0.131 31.405 31.823 -0.477 0.000 1.177 389 V HN 1.057 nan 8.190 nan 0.000 0.492 390 N N 4.146 122.817 118.700 -0.048 0.000 2.214 390 N HA 0.122 4.860 4.740 -0.002 0.000 0.214 390 N C 0.246 175.767 175.510 0.019 0.000 1.132 390 N CA -0.528 52.532 53.050 0.015 0.000 0.856 390 N CB 0.469 39.001 38.487 0.074 0.000 1.020 390 N HN 0.792 nan 8.380 nan 0.000 0.509 391 R N -1.917 118.562 120.500 -0.035 0.000 2.766 391 R HA 0.442 4.781 4.340 -0.002 0.000 0.270 391 R C -1.741 174.525 176.300 -0.057 0.000 1.035 391 R CA -0.807 55.291 56.100 -0.003 0.000 0.911 391 R CB 0.219 30.560 30.300 0.069 0.000 1.243 391 R HN -0.278 nan 8.270 nan 0.000 0.460 392 D N 0.966 121.370 120.400 0.007 0.000 2.455 392 D HA 0.185 4.824 4.640 -0.002 0.000 0.241 392 D C -0.271 176.036 176.300 0.010 0.000 1.138 392 D CA 0.045 54.056 54.000 0.018 0.000 0.877 392 D CB 1.231 42.071 40.800 0.067 0.000 1.187 392 D HN 0.260 nan 8.370 nan 0.000 0.451 393 V N 2.010 121.918 119.914 -0.010 0.000 2.427 393 V HA 0.482 4.601 4.120 -0.002 0.000 0.286 393 V C 1.178 177.345 176.094 0.122 0.000 1.034 393 V CA -0.886 61.433 62.300 0.032 0.000 0.893 393 V CB 1.517 33.305 31.823 -0.057 0.000 0.982 393 V HN 0.589 nan 8.190 nan 0.000 0.452 394 G N 2.250 111.140 108.800 0.150 0.000 2.594 394 G HA2 0.210 4.169 3.960 -0.002 0.000 0.243 394 G HA3 0.210 4.169 3.960 -0.002 0.000 0.243 394 G C -0.460 174.564 174.900 0.207 0.000 1.229 394 G CA -0.230 44.981 45.100 0.184 0.000 0.843 394 G HN 0.723 nan 8.290 nan 0.000 0.578 395 Y N 0.581 120.925 120.300 0.073 0.000 2.969 395 Y HA 0.144 4.693 4.550 -0.002 0.000 0.339 395 Y C 1.622 177.561 175.900 0.065 0.000 1.272 395 Y CA 1.625 59.717 58.100 -0.014 0.000 1.577 395 Y CB 0.367 38.625 38.460 -0.337 0.000 1.234 395 Y HN 1.242 nan 8.280 nan 0.000 0.590 396 G N 3.820 112.365 108.800 -0.424 0.000 2.186 396 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.266 396 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.266 396 G C 0.058 174.961 174.900 0.005 0.000 0.982 396 G CA 0.480 45.433 45.100 -0.245 0.000 0.670 396 G HN 0.694 nan 8.290 nan 0.000 0.533 397 E N -0.579 119.669 120.200 0.080 0.000 2.313 397 E HA 0.478 4.826 4.350 -0.002 0.000 0.276 397 E C -0.086 176.644 176.600 0.217 0.000 1.031 397 E CA -0.920 55.572 56.400 0.153 0.000 0.857 397 E CB 0.899 30.695 29.700 0.160 0.000 1.040 397 E HN 0.275 nan 8.360 nan 0.000 0.408 398 F N 3.749 123.758 119.950 0.099 0.000 2.412 398 F HA 0.351 4.876 4.527 -0.002 0.000 0.348 398 F C -1.162 174.733 175.800 0.159 0.000 1.102 398 F CA -0.669 57.402 58.000 0.118 0.000 1.196 398 F CB 0.355 39.393 39.000 0.064 0.000 1.144 398 F HN 0.333 nan 8.300 nan 0.000 0.541 399 F N 7.712 127.194 119.950 -0.780 0.000 2.507 399 F HA 0.358 4.883 4.527 -0.002 0.000 0.328 399 F C 0.084 175.376 175.800 -0.847 0.000 1.136 399 F CA -0.759 56.861 58.000 -0.634 0.000 0.930 399 F CB 1.373 40.222 39.000 -0.253 0.000 1.166 399 F HN 0.670 nan 8.300 nan 0.000 0.436 400 K N 3.818 123.435 120.400 -1.305 0.000 2.424 400 K HA 0.501 4.819 4.320 -0.002 0.000 0.198 400 K C -0.712 175.459 176.600 -0.715 0.000 1.190 400 K CA 0.224 56.070 56.287 -0.734 0.000 0.935 400 K CB 1.174 33.363 32.500 -0.518 0.000 1.087 400 K HN 0.400 nan 8.250 nan 0.000 0.524 401 V N 0.000 119.278 119.914 -1.060 0.000 2.409 401 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 401 V CA 0.000 61.921 62.300 -0.632 0.000 1.235 401 V CB 0.000 31.660 31.823 -0.273 0.000 1.184 401 V HN 0.000 nan 8.190 nan 0.000 0.556