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 1q7m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRNRREVSKL LSERVLLLDG AYGTEFMKYG YDDLPEELNI KAPDVVLKVH DATA SEQUENCE RSYIESGSDV ILTNTFGATR MKLRKHGLED KLDPIVRNAV RIARRAAGEK DATA SEQUENCE LVFGDIGPTG ELPYPLGSTL FEEFYENFRE TVEIMVEEGV DGIIFETFSD DATA SEQUENCE ILELKAAVLA AREVSRDVFL IAHMTFDEKG RSLTGTDPAN FAITFDELDI DATA SEQUENCE DALGINcSLG PEEILPIFQE LSQYTDKFLV VEPNAGKPIV ENGKTVYPLK DATA SEQUENCE PHDFAVHIDS YYELGVNIFG GcCGTTPEHV KLFRKVLGNR KPLQRKKKRI DATA SEQUENCE FAVSSPSKLV TFDHFVVIGE RINPAGRKKL WAEMQKGNEE IVIKEAKTQV DATA SEQUENCE EKGAEVLDVN FGIESQIDVR YVEKIVQTLP YVSNVPLSLD IQNVDLTERA DATA SEQUENCE LRAYPGRSLF NSAKVDEEEL EMKINLLKKY GGTLIVLLMG KDVPKSFEER DATA SEQUENCE KEYFEKALKI LERHDFSDRV IFDPGVLPLG AEGKPVEVLK TIEFISSKGF DATA SEQUENCE NTTVGLSNLS FGLPDRSYYN TAFLVLGISK GLSSAIMNPL DETLMKTLNA DATA SEQUENCE TLVILEKKE 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 R N 2.825 123.347 120.500 0.036 0.000 2.368 2 R HA 0.435 4.772 4.340 -0.004 0.000 0.302 2 R C -0.647 175.684 176.300 0.052 0.000 1.002 2 R CA -0.517 55.604 56.100 0.036 0.000 0.929 2 R CB 0.757 31.073 30.300 0.027 0.000 1.073 2 R HN 0.344 nan 8.270 nan 0.000 0.464 3 N N 0.744 119.477 118.700 0.054 0.000 2.447 3 N HA 0.066 4.803 4.740 -0.004 0.000 0.271 3 N C 0.749 176.330 175.510 0.118 0.000 1.226 3 N CA -0.853 52.243 53.050 0.076 0.000 0.980 3 N CB 0.606 39.132 38.487 0.065 0.000 1.206 3 N HN 0.524 nan 8.380 nan 0.000 0.558 4 R N -0.150 120.456 120.500 0.175 0.000 2.159 4 R HA -0.037 4.301 4.340 -0.004 0.000 0.237 4 R C 1.628 178.100 176.300 0.285 0.000 1.131 4 R CA 1.067 57.371 56.100 0.339 0.000 0.982 4 R CB -0.253 30.204 30.300 0.261 0.000 0.868 4 R HN 0.524 nan 8.270 nan 0.000 0.453 5 R N 0.742 121.341 120.500 0.166 0.000 2.075 5 R HA -0.075 4.262 4.340 -0.004 0.000 0.232 5 R C 2.056 178.416 176.300 0.101 0.000 1.126 5 R CA 2.012 58.193 56.100 0.136 0.000 0.963 5 R CB -0.089 30.267 30.300 0.093 0.000 0.858 5 R HN 0.466 nan 8.270 nan 0.000 0.435 6 E N -0.290 119.949 120.200 0.066 0.000 2.072 6 E HA -0.143 4.205 4.350 -0.004 0.000 0.191 6 E C 1.944 178.527 176.600 -0.029 0.000 0.985 6 E CA 1.271 57.685 56.400 0.023 0.000 0.801 6 E CB 0.107 29.818 29.700 0.017 0.000 0.750 6 E HN 0.094 nan 8.360 nan 0.000 0.452 7 V N 0.795 120.667 119.914 -0.070 0.000 2.427 7 V HA -0.214 3.903 4.120 -0.004 0.000 0.248 7 V C 2.187 178.076 176.094 -0.341 0.000 1.051 7 V CA 1.682 63.813 62.300 -0.282 0.000 1.048 7 V CB -0.329 31.132 31.823 -0.604 0.000 0.666 7 V HN 0.189 nan 8.190 nan 0.000 0.456 8 S N -0.030 115.616 115.700 -0.089 0.000 2.382 8 S HA -0.245 4.223 4.470 -0.004 0.000 0.228 8 S C 1.995 176.606 174.600 0.017 0.000 1.027 8 S CA 1.910 60.127 58.200 0.028 0.000 0.991 8 S CB -0.302 63.159 63.200 0.434 0.000 0.823 8 S HN 0.595 nan 8.310 nan 0.000 0.469 9 K N 1.824 122.246 120.400 0.036 0.000 2.009 9 K HA -0.064 4.253 4.320 -0.004 0.000 0.210 9 K C 1.958 178.552 176.600 -0.010 0.000 1.049 9 K CA 1.244 57.555 56.287 0.041 0.000 0.929 9 K CB -0.874 31.646 32.500 0.032 0.000 0.714 9 K HN 0.232 nan 8.250 nan 0.000 0.440 10 L N 0.834 122.015 121.223 -0.069 0.000 2.042 10 L HA -0.085 4.252 4.340 -0.004 0.000 0.210 10 L C 2.030 178.837 176.870 -0.105 0.000 1.076 10 L CA 1.685 56.474 54.840 -0.085 0.000 0.749 10 L CB -0.486 41.504 42.059 -0.116 0.000 0.893 10 L HN 0.339 nan 8.230 nan 0.000 0.432 11 L N -0.785 120.307 121.223 -0.220 0.000 2.083 11 L HA -0.194 4.144 4.340 -0.004 0.000 0.209 11 L C 2.650 179.508 176.870 -0.021 0.000 1.083 11 L CA 1.423 56.108 54.840 -0.258 0.000 0.752 11 L CB -0.848 40.731 42.059 -0.799 0.000 0.899 11 L HN 0.516 nan 8.230 nan 0.000 0.433 12 S N -0.686 115.061 115.700 0.078 0.000 2.419 12 S HA -0.190 4.278 4.470 -0.004 0.000 0.233 12 S C 1.651 176.325 174.600 0.124 0.000 1.016 12 S CA 1.174 59.497 58.200 0.206 0.000 0.974 12 S CB -0.251 63.079 63.200 0.217 0.000 0.786 12 S HN 0.512 nan 8.310 nan 0.000 0.492 13 E N 1.199 121.440 120.200 0.069 0.000 2.140 13 E HA 0.097 4.444 4.350 -0.004 0.000 0.191 13 E C 1.000 177.631 176.600 0.052 0.000 0.973 13 E CA 0.482 56.914 56.400 0.054 0.000 0.829 13 E CB 0.173 29.890 29.700 0.028 0.000 0.781 13 E HN 0.681 nan 8.360 nan 0.000 0.466 14 R N -0.284 120.239 120.500 0.039 0.000 2.643 14 R HA 0.369 4.706 4.340 -0.004 0.000 0.269 14 R C -1.326 175.001 176.300 0.044 0.000 1.037 14 R CA -0.689 55.435 56.100 0.040 0.000 0.894 14 R CB 1.141 31.446 30.300 0.008 0.000 1.238 14 R HN -0.181 nan 8.270 nan 0.000 0.459 15 V N 3.983 123.940 119.914 0.071 0.000 2.555 15 V HA 0.211 4.329 4.120 -0.004 0.000 0.286 15 V C 0.580 176.694 176.094 0.034 0.000 1.044 15 V CA -0.181 62.172 62.300 0.089 0.000 1.026 15 V CB 0.818 32.718 31.823 0.127 0.000 0.981 15 V HN 0.510 nan 8.190 nan 0.000 0.480 16 L N 4.836 126.076 121.223 0.029 0.000 2.352 16 L HA 0.578 4.915 4.340 -0.004 0.000 0.269 16 L C -0.432 176.455 176.870 0.028 0.000 1.034 16 L CA -0.806 54.032 54.840 -0.004 0.000 0.806 16 L CB 1.567 43.592 42.059 -0.057 0.000 1.244 16 L HN 0.441 nan 8.230 nan 0.000 0.447 17 L N 1.848 123.079 121.223 0.012 0.000 2.296 17 L HA 0.485 4.822 4.340 -0.004 0.000 0.286 17 L C -0.403 176.470 176.870 0.005 0.000 1.023 17 L CA 0.137 55.011 54.840 0.056 0.000 0.812 17 L CB 1.249 43.356 42.059 0.079 0.000 1.223 17 L HN 0.440 nan 8.230 nan 0.000 0.421 18 L N 2.483 123.708 121.223 0.003 0.000 2.855 18 L HA 0.440 4.777 4.340 -0.004 0.000 0.204 18 L C 0.093 176.912 176.870 -0.085 0.000 1.206 18 L CA -0.522 54.281 54.840 -0.062 0.000 0.942 18 L CB 0.711 42.730 42.059 -0.067 0.000 1.832 18 L HN 0.818 nan 8.230 nan 0.000 0.522 19 D N -1.353 118.938 120.400 -0.182 0.000 2.538 19 D HA 0.488 5.126 4.640 -0.004 0.000 0.262 19 D C -0.067 175.815 176.300 -0.696 0.000 1.186 19 D CA -0.308 53.408 54.000 -0.472 0.000 1.090 19 D CB 0.199 40.709 40.800 -0.484 0.000 1.187 19 D HN 0.518 nan 8.370 nan 0.000 0.614 20 G N -1.700 106.193 108.800 -1.512 0.000 3.262 20 G HA2 0.592 4.549 3.960 -0.004 0.000 0.229 20 G HA3 0.592 4.549 3.960 -0.004 0.000 0.229 20 G C -0.970 173.593 174.900 -0.561 0.000 1.280 20 G CA -0.502 44.083 45.100 -0.858 0.000 0.951 20 G HN 0.629 nan 8.290 nan 0.000 0.589 21 A N -1.471 121.182 122.820 -0.278 0.000 2.407 21 A HA 0.565 4.883 4.320 -0.004 0.000 0.248 21 A C 0.046 177.463 177.584 -0.278 0.000 1.082 21 A CA 0.015 51.936 52.037 -0.193 0.000 0.785 21 A CB 0.285 19.191 19.000 -0.157 0.000 1.020 21 A HN 0.635 nan 8.150 nan 0.000 0.489 22 Y N 1.492 121.624 120.300 -0.281 0.000 2.506 22 Y HA 0.177 4.724 4.550 -0.004 0.000 0.287 22 Y C 2.505 177.901 175.900 -0.840 0.000 1.147 22 Y CA 1.092 58.840 58.100 -0.585 0.000 1.241 22 Y CB -0.553 37.524 38.460 -0.637 0.000 1.279 22 Y HN 0.769 nan 8.280 nan 0.000 0.527 23 G N 0.285 108.892 108.800 -0.321 0.000 2.553 23 G HA2 -0.371 3.586 3.960 -0.004 0.000 0.218 23 G HA3 -0.371 3.586 3.960 -0.004 0.000 0.218 23 G C 1.704 176.553 174.900 -0.085 0.000 1.195 23 G CA 2.343 47.357 45.100 -0.143 0.000 0.779 23 G HN 0.432 nan 8.290 nan 0.000 0.577 24 T N -0.994 113.502 114.554 -0.096 0.000 2.881 24 T HA -0.003 4.344 4.350 -0.004 0.000 0.270 24 T C 1.968 176.611 174.700 -0.094 0.000 1.068 24 T CA 1.594 63.661 62.100 -0.055 0.000 1.131 24 T CB -0.063 68.780 68.868 -0.043 0.000 0.871 24 T HN 0.252 nan 8.240 nan 0.000 0.479 25 E N 0.904 120.990 120.200 -0.191 0.000 2.072 25 E HA 0.064 4.412 4.350 -0.004 0.000 0.190 25 E C 1.923 178.510 176.600 -0.022 0.000 0.982 25 E CA 0.762 57.024 56.400 -0.230 0.000 0.803 25 E CB -0.506 29.011 29.700 -0.306 0.000 0.755 25 E HN 0.674 nan 8.360 nan 0.000 0.453 26 F N 0.799 120.794 119.950 0.074 0.000 2.126 26 F HA -0.198 4.327 4.527 -0.004 0.000 0.299 26 F C 2.628 178.548 175.800 0.201 0.000 1.096 26 F CA 0.554 58.670 58.000 0.194 0.000 1.255 26 F CB -0.294 38.805 39.000 0.166 0.000 0.997 26 F HN -0.002 nan 8.300 nan 0.000 0.479 27 M N 0.181 119.950 119.600 0.282 0.000 2.117 27 M HA -0.216 4.262 4.480 -0.004 0.000 0.262 27 M C 1.900 178.259 176.300 0.099 0.000 1.065 27 M CA 1.719 57.123 55.300 0.173 0.000 1.114 27 M CB -0.558 32.102 32.600 0.101 0.000 1.361 27 M HN 0.026 nan 8.290 nan 0.000 0.408 28 K N -0.465 119.928 120.400 -0.011 0.000 2.280 28 K HA -0.137 4.180 4.320 -0.004 0.000 0.202 28 K C 1.131 177.698 176.600 -0.054 0.000 1.047 28 K CA 1.137 57.360 56.287 -0.106 0.000 0.942 28 K CB -0.089 32.248 32.500 -0.271 0.000 0.739 28 K HN 0.454 nan 8.250 nan 0.000 0.457 29 Y N -0.195 120.199 120.300 0.158 0.000 2.461 29 Y HA 0.079 4.627 4.550 -0.004 0.000 0.277 29 Y C 1.277 177.313 175.900 0.226 0.000 1.182 29 Y CA -0.177 58.042 58.100 0.199 0.000 1.276 29 Y CB 0.952 39.562 38.460 0.250 0.000 1.087 29 Y HN 0.233 nan 8.280 nan 0.000 0.519 30 G N -0.285 108.666 108.800 0.252 0.000 2.132 30 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.234 30 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.234 30 G C -0.616 174.202 174.900 -0.138 0.000 0.989 30 G CA -0.408 44.715 45.100 0.038 0.000 0.676 30 G HN 0.350 nan 8.290 nan 0.000 0.522 31 Y N 0.670 121.044 120.300 0.124 0.000 2.388 31 Y HA 0.517 5.065 4.550 -0.004 0.000 0.328 31 Y C 0.443 176.411 175.900 0.113 0.000 0.963 31 Y CA -1.077 57.076 58.100 0.089 0.000 1.240 31 Y CB 1.705 40.194 38.460 0.049 0.000 1.118 31 Y HN 0.033 nan 8.280 nan 0.000 0.484 32 D N 0.774 121.263 120.400 0.147 0.000 2.369 32 D HA 0.046 4.683 4.640 -0.004 0.000 0.211 32 D C -0.319 176.053 176.300 0.121 0.000 1.077 32 D CA 0.202 54.280 54.000 0.130 0.000 0.842 32 D CB 0.100 40.942 40.800 0.071 0.000 0.947 32 D HN 0.608 nan 8.370 nan 0.000 0.509 33 D N 0.355 120.832 120.400 0.129 0.000 2.364 33 D HA 0.008 4.646 4.640 -0.004 0.000 0.236 33 D C 0.350 176.698 176.300 0.080 0.000 1.221 33 D CA -0.309 53.744 54.000 0.088 0.000 0.891 33 D CB 0.715 41.571 40.800 0.093 0.000 1.190 33 D HN -0.063 nan 8.370 nan 0.000 0.449 34 L N 2.682 123.915 121.223 0.018 0.000 2.584 34 L HA 0.076 4.414 4.340 -0.004 0.000 0.272 34 L C -1.710 175.185 176.870 0.043 0.000 1.195 34 L CA -0.656 54.170 54.840 -0.022 0.000 0.920 34 L CB 0.468 42.427 42.059 -0.167 0.000 1.173 34 L HN 0.311 nan 8.230 nan 0.000 0.489 35 P HA -0.234 nan 4.420 nan 0.000 0.217 35 P C 0.970 178.338 177.300 0.113 0.000 1.162 35 P CA 1.649 64.895 63.100 0.243 0.000 0.901 35 P CB 0.256 32.160 31.700 0.340 0.000 0.793 36 E N -0.739 119.512 120.200 0.084 0.000 2.130 36 E HA -0.229 4.118 4.350 -0.004 0.000 0.196 36 E C 1.957 178.559 176.600 0.002 0.000 0.998 36 E CA 1.312 57.740 56.400 0.047 0.000 0.806 36 E CB -0.831 28.895 29.700 0.044 0.000 0.738 36 E HN 0.312 nan 8.360 nan 0.000 0.459 37 E N 0.474 120.665 120.200 -0.015 0.000 2.204 37 E HA -0.113 4.235 4.350 -0.004 0.000 0.195 37 E C 1.650 178.217 176.600 -0.054 0.000 0.990 37 E CA 0.707 57.092 56.400 -0.025 0.000 0.821 37 E CB -0.212 29.476 29.700 -0.019 0.000 0.750 37 E HN 0.293 nan 8.360 nan 0.000 0.477 38 L N 0.517 121.677 121.223 -0.105 0.000 2.191 38 L HA -0.156 4.181 4.340 -0.004 0.000 0.212 38 L C 1.842 178.604 176.870 -0.179 0.000 1.103 38 L CA 0.863 55.575 54.840 -0.213 0.000 0.769 38 L CB -0.592 41.184 42.059 -0.473 0.000 0.908 38 L HN 0.192 nan 8.230 nan 0.000 0.438 39 N N 0.184 118.819 118.700 -0.108 0.000 2.272 39 N HA -0.156 4.582 4.740 -0.004 0.000 0.185 39 N C 1.553 177.032 175.510 -0.051 0.000 1.014 39 N CA 1.303 54.315 53.050 -0.062 0.000 0.870 39 N CB 0.106 38.584 38.487 -0.015 0.000 0.975 39 N HN 0.298 nan 8.380 nan 0.000 0.433 40 I N 0.719 121.260 120.570 -0.048 0.000 2.947 40 I HA 0.022 4.190 4.170 -0.004 0.000 0.263 40 I C 1.972 178.066 176.117 -0.039 0.000 1.130 40 I CA 0.518 61.798 61.300 -0.032 0.000 1.448 40 I CB -0.606 37.385 38.000 -0.016 0.000 1.222 40 I HN -0.078 nan 8.210 nan 0.000 0.453 41 K N 0.967 121.340 120.400 -0.045 0.000 2.116 41 K HA 0.196 4.513 4.320 -0.004 0.000 0.203 41 K C 0.625 177.192 176.600 -0.055 0.000 1.052 41 K CA 1.179 57.449 56.287 -0.030 0.000 0.952 41 K CB 0.172 32.672 32.500 -0.001 0.000 0.729 41 K HN 0.221 nan 8.250 nan 0.000 0.446 42 A N 1.416 124.153 122.820 -0.139 0.000 3.409 42 A HA 0.225 4.543 4.320 -0.004 0.000 0.282 42 A C -2.233 175.186 177.584 -0.274 0.000 1.064 42 A CA -0.926 50.974 52.037 -0.229 0.000 0.889 42 A CB 0.525 19.270 19.000 -0.424 0.000 1.251 42 A HN -0.078 nan 8.150 nan 0.000 0.538 43 P HA -0.209 nan 4.420 nan 0.000 0.221 43 P C 0.837 178.059 177.300 -0.131 0.000 1.145 43 P CA 1.607 64.630 63.100 -0.129 0.000 0.795 43 P CB 0.121 31.780 31.700 -0.069 0.000 0.775 44 D N 0.220 120.527 120.400 -0.155 0.000 2.144 44 D HA -0.101 4.537 4.640 -0.004 0.000 0.200 44 D C 1.829 178.008 176.300 -0.201 0.000 0.978 44 D CA 0.917 54.830 54.000 -0.145 0.000 0.833 44 D CB -1.025 39.693 40.800 -0.138 0.000 0.961 44 D HN 0.073 nan 8.370 nan 0.000 0.470 45 V N 1.043 120.757 119.914 -0.334 0.000 2.427 45 V HA -0.191 3.926 4.120 -0.004 0.000 0.248 45 V C 2.950 178.929 176.094 -0.192 0.000 1.051 45 V CA 1.037 63.102 62.300 -0.392 0.000 1.048 45 V CB -0.239 31.133 31.823 -0.750 0.000 0.666 45 V HN 0.106 nan 8.190 nan 0.000 0.456 46 V N -0.205 119.571 119.914 -0.231 0.000 2.295 46 V HA -0.241 3.876 4.120 -0.004 0.000 0.246 46 V C 2.372 178.528 176.094 0.103 0.000 1.049 46 V CA 2.090 64.372 62.300 -0.030 0.000 1.024 46 V CB -0.598 31.189 31.823 -0.060 0.000 0.648 46 V HN 0.505 nan 8.190 nan 0.000 0.447 47 L N 0.455 121.730 121.223 0.087 0.000 2.017 47 L HA -0.186 4.152 4.340 -0.004 0.000 0.208 47 L C 2.471 179.418 176.870 0.128 0.000 1.073 47 L CA 2.321 57.253 54.840 0.153 0.000 0.745 47 L CB -0.731 41.368 42.059 0.066 0.000 0.894 47 L HN 0.272 nan 8.230 nan 0.000 0.432 48 K N -1.172 119.249 120.400 0.034 0.000 2.074 48 K HA -0.169 4.149 4.320 -0.004 0.000 0.209 48 K C 1.804 178.451 176.600 0.080 0.000 1.048 48 K CA 2.029 58.316 56.287 0.000 0.000 0.926 48 K CB -0.125 32.276 32.500 -0.165 0.000 0.713 48 K HN 0.316 nan 8.250 nan 0.000 0.444 49 V N 0.638 120.651 119.914 0.164 0.000 2.379 49 V HA -0.201 3.916 4.120 -0.004 0.000 0.245 49 V C 2.239 178.396 176.094 0.105 0.000 1.044 49 V CA 1.604 63.967 62.300 0.105 0.000 1.036 49 V CB -0.665 31.288 31.823 0.217 0.000 0.664 49 V HN 0.414 nan 8.190 nan 0.000 0.453 50 H N 0.741 120.019 119.070 0.346 0.000 2.319 50 H HA -0.092 4.461 4.556 -0.004 0.000 0.299 50 H C 2.582 178.018 175.328 0.179 0.000 1.092 50 H CA 1.823 58.085 56.048 0.356 0.000 1.302 50 H CB -0.139 29.784 29.762 0.268 0.000 1.373 50 H HN 0.358 nan 8.280 nan 0.000 0.497 51 R N 0.429 121.066 120.500 0.228 0.000 2.096 51 R HA -0.107 4.230 4.340 -0.004 0.000 0.235 51 R C 2.665 178.987 176.300 0.035 0.000 1.127 51 R CA 1.403 57.569 56.100 0.110 0.000 0.968 51 R CB -0.117 30.224 30.300 0.068 0.000 0.861 51 R HN 0.358 nan 8.270 nan 0.000 0.440 52 S N -0.271 115.402 115.700 -0.046 0.000 2.382 52 S HA -0.181 4.286 4.470 -0.004 0.000 0.228 52 S C 1.855 176.322 174.600 -0.221 0.000 1.027 52 S CA 0.950 59.044 58.200 -0.176 0.000 0.991 52 S CB -0.476 62.541 63.200 -0.306 0.000 0.823 52 S HN 0.399 nan 8.310 nan 0.000 0.469 53 Y N 1.010 121.309 120.300 -0.001 0.000 2.243 53 Y HA 0.165 4.713 4.550 -0.004 0.000 0.293 53 Y C 2.353 178.258 175.900 0.008 0.000 1.124 53 Y CA 0.671 58.761 58.100 -0.017 0.000 1.159 53 Y CB -0.273 38.179 38.460 -0.014 0.000 1.008 53 Y HN 0.208 nan 8.280 nan 0.000 0.527 54 I N 0.411 121.086 120.570 0.175 0.000 2.163 54 I HA -0.306 3.862 4.170 -0.004 0.000 0.243 54 I C 1.949 178.099 176.117 0.055 0.000 1.085 54 I CA 1.654 63.013 61.300 0.098 0.000 1.347 54 I CB -0.311 37.735 38.000 0.076 0.000 1.044 54 I HN 0.229 nan 8.210 nan 0.000 0.408 55 E N -0.127 120.095 120.200 0.037 0.000 2.338 55 E HA -0.128 4.219 4.350 -0.004 0.000 0.197 55 E C 2.072 178.677 176.600 0.008 0.000 1.007 55 E CA 0.927 57.334 56.400 0.012 0.000 0.849 55 E CB -0.071 29.627 29.700 -0.003 0.000 0.774 55 E HN 0.377 nan 8.360 nan 0.000 0.506 56 S N -0.915 114.799 115.700 0.022 0.000 2.527 56 S HA 0.087 4.554 4.470 -0.004 0.000 0.222 56 S C 1.360 175.980 174.600 0.033 0.000 0.985 56 S CA 0.639 58.851 58.200 0.020 0.000 0.921 56 S CB 0.696 63.923 63.200 0.044 0.000 0.772 56 S HN 0.531 nan 8.310 nan 0.000 0.529 57 G N 0.755 109.580 108.800 0.042 0.000 2.205 57 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.180 57 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.180 57 G C 0.109 175.030 174.900 0.036 0.000 1.004 57 G CA -0.157 44.962 45.100 0.033 0.000 0.670 57 G HN 0.380 nan 8.290 nan 0.000 0.496 58 S N 1.294 117.028 115.700 0.056 0.000 2.563 58 S HA 0.229 4.697 4.470 -0.004 0.000 0.294 58 S C 0.961 175.554 174.600 -0.013 0.000 1.279 58 S CA 0.362 58.581 58.200 0.032 0.000 1.069 58 S CB 0.825 64.057 63.200 0.052 0.000 0.828 58 S HN 0.325 nan 8.310 nan 0.000 0.497 59 D N 0.880 121.251 120.400 -0.049 0.000 2.305 59 D HA 0.080 4.717 4.640 -0.004 0.000 0.206 59 D C 0.409 176.610 176.300 -0.166 0.000 0.974 59 D CA 0.625 54.571 54.000 -0.090 0.000 0.871 59 D CB 0.428 41.173 40.800 -0.092 0.000 0.947 59 D HN 0.323 nan 8.370 nan 0.000 0.516 60 V N 0.940 120.737 119.914 -0.195 0.000 2.891 60 V HA 0.449 4.566 4.120 -0.004 0.000 0.304 60 V C -1.794 174.175 176.094 -0.207 0.000 1.171 60 V CA -0.946 61.157 62.300 -0.328 0.000 0.943 60 V CB 2.046 33.467 31.823 -0.670 0.000 1.037 60 V HN -0.043 nan 8.190 nan 0.000 0.427 61 I N 4.308 124.779 120.570 -0.165 0.000 2.846 61 I HA 0.720 4.888 4.170 -0.004 0.000 0.307 61 I C -0.946 175.160 176.117 -0.018 0.000 1.053 61 I CA -0.953 60.342 61.300 -0.008 0.000 1.050 61 I CB 1.905 39.966 38.000 0.103 0.000 1.239 61 I HN 0.552 nan 8.210 nan 0.000 0.439 62 L N 2.829 124.102 121.223 0.084 0.000 2.317 62 L HA 0.566 4.904 4.340 -0.004 0.000 0.281 62 L C 0.448 177.329 176.870 0.017 0.000 1.024 62 L CA -0.856 54.014 54.840 0.051 0.000 0.810 62 L CB 1.799 43.892 42.059 0.058 0.000 1.240 62 L HN 0.887 nan 8.230 nan 0.000 0.427 63 T N -1.354 113.207 114.554 0.013 0.000 2.932 63 T HA -0.013 4.335 4.350 -0.004 0.000 0.312 63 T C 0.470 175.162 174.700 -0.013 0.000 1.071 63 T CA -0.586 61.528 62.100 0.023 0.000 1.128 63 T CB 0.456 69.335 68.868 0.019 0.000 0.984 63 T HN 0.537 nan 8.240 nan 0.000 0.549 64 N N 2.032 120.733 118.700 0.002 0.000 3.103 64 N HA 0.094 4.831 4.740 -0.004 0.000 0.305 64 N C 0.620 176.167 175.510 0.062 0.000 1.232 64 N CA -0.084 52.950 53.050 -0.026 0.000 1.190 64 N CB -0.640 37.872 38.487 0.043 0.000 1.461 64 N HN 0.851 nan 8.380 nan 0.000 0.538 65 T N -2.343 112.258 114.554 0.079 0.000 3.399 65 T HA 0.081 4.429 4.350 -0.004 0.000 0.305 65 T C 1.093 175.870 174.700 0.129 0.000 0.983 65 T CA -0.570 61.586 62.100 0.092 0.000 0.967 65 T CB -1.175 67.728 68.868 0.057 0.000 1.186 65 T HN 0.209 nan 8.240 nan 0.000 0.504 66 F N 3.092 123.060 119.950 0.028 0.000 2.115 66 F HA 0.065 4.589 4.527 -0.004 0.000 0.300 66 F C 1.921 177.762 175.800 0.068 0.000 1.092 66 F CA 2.027 60.054 58.000 0.045 0.000 1.245 66 F CB -0.226 38.793 39.000 0.031 0.000 0.995 66 F HN 0.393 nan 8.300 nan 0.000 0.481 67 G N -0.861 107.978 108.800 0.064 0.000 3.502 67 G HA2 0.379 4.337 3.960 -0.004 0.000 0.267 67 G HA3 0.379 4.337 3.960 -0.004 0.000 0.267 67 G C 0.251 175.163 174.900 0.020 0.000 1.090 67 G CA 0.227 45.316 45.100 -0.018 0.000 0.795 67 G HN 0.505 nan 8.290 nan 0.000 0.535 68 A N 1.579 124.416 122.820 0.029 0.000 3.118 68 A HA 0.575 4.892 4.320 -0.004 0.000 0.256 68 A C 0.738 178.343 177.584 0.034 0.000 1.667 68 A CA 0.097 52.158 52.037 0.039 0.000 1.338 68 A CB -0.791 18.237 19.000 0.047 0.000 1.127 68 A HN 0.418 nan 8.150 nan 0.000 0.634 69 T N -3.305 111.258 114.554 0.014 0.000 2.900 69 T HA 0.459 4.806 4.350 -0.004 0.000 0.295 69 T C 0.919 175.601 174.700 -0.030 0.000 1.044 69 T CA -0.879 61.213 62.100 -0.014 0.000 0.995 69 T CB 1.336 70.165 68.868 -0.066 0.000 1.072 69 T HN 0.366 nan 8.240 nan 0.000 0.473 70 R N 0.609 121.084 120.500 -0.043 0.000 2.103 70 R HA -0.112 4.225 4.340 -0.004 0.000 0.242 70 R C 2.209 178.482 176.300 -0.046 0.000 1.142 70 R CA 1.898 57.976 56.100 -0.036 0.000 0.960 70 R CB -0.570 29.705 30.300 -0.042 0.000 0.858 70 R HN 0.712 nan 8.270 nan 0.000 0.439 71 M N 0.101 119.654 119.600 -0.079 0.000 2.159 71 M HA -0.173 4.305 4.480 -0.004 0.000 0.263 71 M C 2.264 178.536 176.300 -0.045 0.000 1.063 71 M CA 1.551 56.807 55.300 -0.074 0.000 1.110 71 M CB -0.173 32.368 32.600 -0.097 0.000 1.374 71 M HN -0.095 nan 8.290 nan 0.000 0.411 72 K N 1.002 121.384 120.400 -0.031 0.000 2.076 72 K HA 0.027 4.345 4.320 -0.004 0.000 0.204 72 K C 1.548 178.191 176.600 0.072 0.000 1.051 72 K CA 1.177 57.469 56.287 0.009 0.000 0.949 72 K CB -0.363 32.141 32.500 0.007 0.000 0.726 72 K HN 0.263 nan 8.250 nan 0.000 0.443 73 L N 0.503 121.773 121.223 0.079 0.000 2.141 73 L HA -0.034 4.303 4.340 -0.004 0.000 0.209 73 L C 2.655 179.576 176.870 0.085 0.000 1.094 73 L CA 1.150 56.070 54.840 0.133 0.000 0.763 73 L CB -0.407 41.699 42.059 0.078 0.000 0.908 73 L HN 0.239 nan 8.230 nan 0.000 0.437 74 R N 1.204 121.713 120.500 0.016 0.000 2.117 74 R HA -0.214 4.124 4.340 -0.004 0.000 0.243 74 R C 2.009 178.277 176.300 -0.054 0.000 1.143 74 R CA 1.584 57.675 56.100 -0.015 0.000 0.968 74 R CB -0.065 30.215 30.300 -0.034 0.000 0.863 74 R HN 0.326 nan 8.270 nan 0.000 0.444 75 K N -0.872 119.455 120.400 -0.122 0.000 2.519 75 K HA -0.108 4.210 4.320 -0.004 0.000 0.196 75 K C 0.709 177.036 176.600 -0.454 0.000 1.041 75 K CA 0.806 56.924 56.287 -0.282 0.000 0.954 75 K CB 0.041 32.327 32.500 -0.357 0.000 0.774 75 K HN 0.447 nan 8.250 nan 0.000 0.480 76 H N -1.127 117.950 119.070 0.012 0.000 2.923 76 H HA 0.152 4.705 4.556 -0.004 0.000 0.268 76 H C 0.830 176.166 175.328 0.013 0.000 1.148 76 H CA 0.451 56.509 56.048 0.017 0.000 1.146 76 H CB 1.189 30.966 29.762 0.026 0.000 1.607 76 H HN 0.330 nan 8.280 nan 0.000 0.566 77 G N 1.817 110.659 108.800 0.069 0.000 2.221 77 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.265 77 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.265 77 G C 0.553 175.488 174.900 0.058 0.000 1.041 77 G CA 0.445 45.574 45.100 0.048 0.000 0.807 77 G HN 0.432 nan 8.290 nan 0.000 0.502 78 L N -0.610 120.659 121.223 0.075 0.000 3.122 78 L HA 0.317 4.654 4.340 -0.004 0.000 0.274 78 L C 1.915 178.811 176.870 0.044 0.000 1.222 78 L CA 0.424 55.301 54.840 0.061 0.000 1.028 78 L CB 0.479 42.585 42.059 0.078 0.000 1.386 78 L HN 0.407 nan 8.230 nan 0.000 0.578 79 E N 1.507 121.726 120.200 0.031 0.000 2.118 79 E HA -0.264 4.084 4.350 -0.004 0.000 0.195 79 E C 1.358 177.965 176.600 0.012 0.000 0.992 79 E CA 1.832 58.242 56.400 0.016 0.000 0.804 79 E CB 0.215 29.917 29.700 0.002 0.000 0.741 79 E HN 0.579 nan 8.360 nan 0.000 0.458 80 D N -0.224 120.184 120.400 0.013 0.000 2.378 80 D HA -0.128 4.510 4.640 -0.004 0.000 0.227 80 D C 0.928 177.235 176.300 0.012 0.000 1.012 80 D CA 0.444 54.450 54.000 0.010 0.000 0.905 80 D CB 0.072 40.877 40.800 0.008 0.000 0.895 80 D HN 0.062 nan 8.370 nan 0.000 0.532 81 K N 0.462 120.872 120.400 0.016 0.000 2.373 81 K HA 0.119 4.436 4.320 -0.004 0.000 0.202 81 K C 1.742 178.352 176.600 0.017 0.000 1.025 81 K CA -0.448 55.848 56.287 0.016 0.000 1.115 81 K CB 0.375 32.886 32.500 0.018 0.000 0.858 81 K HN 0.154 nan 8.250 nan 0.000 0.525 82 L N 1.650 122.883 121.223 0.017 0.000 2.013 82 L HA -0.245 4.092 4.340 -0.004 0.000 0.212 82 L C 1.461 178.341 176.870 0.017 0.000 1.073 82 L CA 2.191 57.041 54.840 0.018 0.000 0.753 82 L CB -0.553 41.514 42.059 0.014 0.000 0.890 82 L HN 0.206 nan 8.230 nan 0.000 0.432 83 D N -0.420 119.989 120.400 0.014 0.000 2.078 83 D HA -0.132 4.505 4.640 -0.004 0.000 0.193 83 D C -0.736 175.572 176.300 0.012 0.000 0.990 83 D CA 1.780 55.788 54.000 0.013 0.000 0.827 83 D CB -0.463 40.344 40.800 0.011 0.000 0.975 83 D HN 0.302 nan 8.370 nan 0.000 0.451 84 P HA -0.116 nan 4.420 nan 0.000 0.219 84 P C 1.573 178.878 177.300 0.009 0.000 1.150 84 P CA 0.788 63.893 63.100 0.008 0.000 0.814 84 P CB 0.026 31.729 31.700 0.006 0.000 0.787 85 I N -0.026 120.551 120.570 0.012 0.000 2.099 85 I HA -0.176 3.991 4.170 -0.004 0.000 0.239 85 I C 2.611 178.740 176.117 0.020 0.000 1.066 85 I CA 1.425 62.733 61.300 0.014 0.000 1.324 85 I CB -1.549 36.463 38.000 0.020 0.000 1.037 85 I HN -0.129 nan 8.210 nan 0.000 0.401 86 V N 0.870 120.797 119.914 0.022 0.000 2.307 86 V HA -0.224 3.893 4.120 -0.004 0.000 0.245 86 V C 2.672 178.778 176.094 0.019 0.000 1.045 86 V CA 1.560 63.875 62.300 0.024 0.000 1.024 86 V CB -0.733 31.105 31.823 0.025 0.000 0.651 86 V HN 0.361 nan 8.190 nan 0.000 0.449 87 R N 0.248 120.757 120.500 0.015 0.000 2.073 87 R HA -0.159 4.179 4.340 -0.004 0.000 0.234 87 R C 2.281 178.588 176.300 0.011 0.000 1.134 87 R CA 1.784 57.891 56.100 0.012 0.000 0.952 87 R CB -0.490 29.816 30.300 0.010 0.000 0.850 87 R HN 0.488 nan 8.270 nan 0.000 0.433 88 N N 0.728 119.434 118.700 0.011 0.000 2.120 88 N HA -0.134 4.604 4.740 -0.004 0.000 0.188 88 N C 1.648 177.170 175.510 0.021 0.000 1.024 88 N CA 1.554 54.610 53.050 0.010 0.000 0.852 88 N CB -0.424 38.065 38.487 0.003 0.000 1.003 88 N HN 0.229 nan 8.380 nan 0.000 0.424 89 A N 0.454 123.291 122.820 0.028 0.000 1.908 89 A HA -0.120 4.198 4.320 -0.004 0.000 0.218 89 A C 2.436 180.041 177.584 0.035 0.000 1.181 89 A CA 1.620 53.688 52.037 0.051 0.000 0.627 89 A CB -0.848 18.182 19.000 0.051 0.000 0.818 89 A HN 0.119 nan 8.150 nan 0.000 0.445 90 V N -0.093 119.829 119.914 0.014 0.000 2.358 90 V HA -0.253 3.865 4.120 -0.004 0.000 0.246 90 V C 2.613 178.698 176.094 -0.015 0.000 1.047 90 V CA 2.162 64.459 62.300 -0.005 0.000 1.035 90 V CB -0.871 30.953 31.823 0.001 0.000 0.658 90 V HN 0.521 nan 8.190 nan 0.000 0.452 91 R N -0.131 120.367 120.500 -0.003 0.000 2.073 91 R HA -0.099 4.239 4.340 -0.004 0.000 0.234 91 R C 2.284 178.581 176.300 -0.004 0.000 1.134 91 R CA 1.777 57.874 56.100 -0.004 0.000 0.952 91 R CB -0.491 29.810 30.300 0.002 0.000 0.850 91 R HN 0.428 nan 8.270 nan 0.000 0.433 92 I N 0.688 121.268 120.570 0.015 0.000 2.163 92 I HA -0.281 3.886 4.170 -0.004 0.000 0.243 92 I C 2.653 178.776 176.117 0.010 0.000 1.085 92 I CA 1.383 62.711 61.300 0.046 0.000 1.347 92 I CB -0.461 37.603 38.000 0.106 0.000 1.044 92 I HN 0.212 nan 8.210 nan 0.000 0.408 93 A N 0.694 123.453 122.820 -0.101 0.000 1.902 93 A HA -0.243 4.075 4.320 -0.004 0.000 0.217 93 A C 2.345 179.809 177.584 -0.200 0.000 1.181 93 A CA 1.855 53.657 52.037 -0.390 0.000 0.623 93 A CB -0.547 18.170 19.000 -0.471 0.000 0.818 93 A HN 0.303 nan 8.150 nan 0.000 0.443 94 R N -0.059 120.379 120.500 -0.103 0.000 2.081 94 R HA -0.098 4.239 4.340 -0.004 0.000 0.235 94 R C 2.321 178.595 176.300 -0.044 0.000 1.131 94 R CA 1.875 57.937 56.100 -0.063 0.000 0.960 94 R CB -0.457 29.822 30.300 -0.035 0.000 0.856 94 R HN 0.539 nan 8.270 nan 0.000 0.436 95 R N -0.483 119.999 120.500 -0.029 0.000 2.096 95 R HA -0.090 4.247 4.340 -0.004 0.000 0.235 95 R C 1.871 178.168 176.300 -0.004 0.000 1.127 95 R CA 1.606 57.700 56.100 -0.010 0.000 0.968 95 R CB -0.287 30.015 30.300 0.003 0.000 0.861 95 R HN 0.340 nan 8.270 nan 0.000 0.440 96 A N 0.296 123.113 122.820 -0.005 0.000 1.930 96 A HA 0.068 4.385 4.320 -0.004 0.000 0.215 96 A C 2.230 179.815 177.584 0.002 0.000 1.176 96 A CA 1.169 53.219 52.037 0.023 0.000 0.632 96 A CB -0.438 18.616 19.000 0.089 0.000 0.819 96 A HN 0.482 nan 8.150 nan 0.000 0.445 97 A N -1.256 121.541 122.820 -0.039 0.000 2.014 97 A HA 0.358 4.676 4.320 -0.004 0.000 0.218 97 A C 2.207 179.773 177.584 -0.030 0.000 1.163 97 A CA 1.667 53.679 52.037 -0.041 0.000 0.652 97 A CB -1.194 17.759 19.000 -0.078 0.000 0.808 97 A HN 1.823 nan 8.150 nan 0.000 0.449 98 G N -0.536 108.248 108.800 -0.026 0.000 2.646 98 G HA2 -0.457 3.500 3.960 -0.004 0.000 0.324 98 G HA3 -0.457 3.500 3.960 -0.004 0.000 0.324 98 G C 0.957 175.842 174.900 -0.025 0.000 1.195 98 G CA 0.997 46.085 45.100 -0.020 0.000 0.976 98 G HN 0.494 nan 8.290 nan 0.000 0.546 99 E N 0.496 120.681 120.200 -0.024 0.000 2.158 99 E HA 0.057 4.405 4.350 -0.004 0.000 0.191 99 E C 1.157 177.733 176.600 -0.041 0.000 0.982 99 E CA 0.448 56.832 56.400 -0.027 0.000 0.823 99 E CB -0.011 29.676 29.700 -0.023 0.000 0.766 99 E HN 0.313 nan 8.360 nan 0.000 0.468 100 K N 0.677 121.048 120.400 -0.048 0.000 2.339 100 K HA 0.003 4.321 4.320 -0.004 0.000 0.260 100 K C 0.345 176.886 176.600 -0.099 0.000 0.989 100 K CA 0.295 56.538 56.287 -0.073 0.000 0.888 100 K CB 0.090 32.550 32.500 -0.067 0.000 0.983 100 K HN 0.104 nan 8.250 nan 0.000 0.515 101 L N 0.825 121.951 121.223 -0.161 0.000 2.371 101 L HA 0.248 4.586 4.340 -0.004 0.000 0.272 101 L C -0.047 176.673 176.870 -0.249 0.000 1.124 101 L CA -0.812 53.899 54.840 -0.216 0.000 0.816 101 L CB 0.940 42.769 42.059 -0.384 0.000 1.129 101 L HN 0.088 nan 8.230 nan 0.000 0.448 102 V N 3.554 123.392 119.914 -0.126 0.000 2.443 102 V HA 0.421 4.538 4.120 -0.004 0.000 0.293 102 V C -0.359 175.846 176.094 0.184 0.000 1.021 102 V CA -0.333 61.930 62.300 -0.062 0.000 0.848 102 V CB 1.542 33.338 31.823 -0.045 0.000 0.998 102 V HN 0.457 nan 8.190 nan 0.000 0.424 103 F N 2.103 122.018 119.950 -0.059 0.000 2.443 103 F HA 0.612 5.136 4.527 -0.004 0.000 0.335 103 F C 1.083 176.840 175.800 -0.071 0.000 1.104 103 F CA -1.066 56.899 58.000 -0.058 0.000 1.013 103 F CB 2.072 41.041 39.000 -0.051 0.000 1.136 103 F HN 0.601 nan 8.300 nan 0.000 0.470 104 G N 1.842 110.684 108.800 0.071 0.000 2.358 104 G HA2 0.091 4.048 3.960 -0.004 0.000 0.273 104 G HA3 0.091 4.048 3.960 -0.004 0.000 0.273 104 G C -1.049 173.812 174.900 -0.065 0.000 1.215 104 G CA -0.291 44.800 45.100 -0.016 0.000 0.910 104 G HN 0.556 nan 8.290 nan 0.000 0.467 105 D N 2.550 122.944 120.400 -0.010 0.000 2.347 105 D HA 0.273 4.910 4.640 -0.004 0.000 0.235 105 D C -0.027 176.286 176.300 0.022 0.000 1.149 105 D CA -0.322 53.688 54.000 0.015 0.000 0.850 105 D CB 0.561 41.412 40.800 0.085 0.000 1.061 105 D HN 0.202 nan 8.370 nan 0.000 0.487 106 I N 3.597 124.147 120.570 -0.034 0.000 2.411 106 I HA 0.405 4.572 4.170 -0.004 0.000 0.284 106 I C 1.006 177.215 176.117 0.153 0.000 1.012 106 I CA -0.887 60.442 61.300 0.048 0.000 1.119 106 I CB 1.929 39.962 38.000 0.055 0.000 1.261 106 I HN 0.320 nan 8.210 nan 0.000 0.448 107 G N 6.816 115.473 108.800 -0.239 0.000 2.535 107 G HA2 0.588 4.545 3.960 -0.004 0.000 0.303 107 G HA3 0.588 4.545 3.960 -0.004 0.000 0.303 107 G C -2.673 171.888 174.900 -0.565 0.000 1.237 107 G CA -1.216 43.452 45.100 -0.720 0.000 0.986 107 G HN 0.290 nan 8.290 nan 0.000 0.494 108 P HA 0.093 nan 4.420 nan 0.000 0.274 108 P C 0.927 178.054 177.300 -0.287 0.000 1.256 108 P CA 0.200 62.825 63.100 -0.791 0.000 0.795 108 P CB 0.891 32.026 31.700 -0.940 0.000 1.038 109 T N -3.858 110.642 114.554 -0.089 0.000 2.985 109 T HA 0.151 4.499 4.350 -0.004 0.000 0.266 109 T C 1.447 176.131 174.700 -0.027 0.000 1.076 109 T CA 1.135 63.216 62.100 -0.032 0.000 1.135 109 T CB -1.003 67.908 68.868 0.072 0.000 0.890 109 T HN 0.688 nan 8.240 nan 0.000 0.480 110 G N 0.861 109.639 108.800 -0.037 0.000 2.213 110 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.236 110 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.236 110 G C -0.178 174.739 174.900 0.029 0.000 0.991 110 G CA -0.108 44.984 45.100 -0.012 0.000 0.629 110 G HN 0.577 nan 8.290 nan 0.000 0.517 111 E N 0.770 121.026 120.200 0.094 0.000 2.174 111 E HA 0.567 4.915 4.350 -0.004 0.000 0.282 111 E C 0.554 177.309 176.600 0.258 0.000 0.992 111 E CA -0.443 56.049 56.400 0.153 0.000 0.803 111 E CB 1.597 31.402 29.700 0.175 0.000 1.090 111 E HN 0.420 nan 8.360 nan 0.000 0.396 112 L N 4.664 125.986 121.223 0.165 0.000 2.399 112 L HA 0.332 4.670 4.340 -0.004 0.000 0.266 112 L C -1.854 175.168 176.870 0.254 0.000 1.114 112 L CA -1.879 53.052 54.840 0.152 0.000 0.804 112 L CB 0.769 42.837 42.059 0.016 0.000 1.146 112 L HN 0.203 nan 8.230 nan 0.000 0.451 113 P HA -0.041 nan 4.420 nan 0.000 0.274 113 P C -0.970 176.348 177.300 0.030 0.000 1.231 113 P CA -0.280 63.014 63.100 0.323 0.000 0.790 113 P CB 0.515 32.441 31.700 0.378 0.000 0.951 114 Y N 4.698 124.974 120.300 -0.039 0.000 2.702 114 Y HA 0.013 4.561 4.550 -0.004 0.000 0.336 114 Y C -1.095 174.719 175.900 -0.144 0.000 1.235 114 Y CA -0.774 57.278 58.100 -0.079 0.000 1.492 114 Y CB 0.308 38.744 38.460 -0.041 0.000 1.308 114 Y HN 0.325 nan 8.280 nan 0.000 0.589 115 P HA -0.013 nan 4.420 nan 0.000 0.255 115 P C 0.904 177.900 177.300 -0.506 0.000 1.248 115 P CA 0.790 63.331 63.100 -0.932 0.000 0.807 115 P CB 0.322 31.597 31.700 -0.708 0.000 1.150 116 L N -1.092 119.900 121.223 -0.385 0.000 2.095 116 L HA 0.103 4.441 4.340 -0.004 0.000 0.204 116 L C 1.755 178.530 176.870 -0.158 0.000 1.080 116 L CA 1.341 56.035 54.840 -0.243 0.000 0.759 116 L CB -0.881 41.033 42.059 -0.242 0.000 0.914 116 L HN 0.075 nan 8.230 nan 0.000 0.439 117 G N -1.442 107.285 108.800 -0.122 0.000 3.107 117 G HA2 0.315 4.272 3.960 -0.004 0.000 0.232 117 G HA3 0.315 4.272 3.960 -0.004 0.000 0.232 117 G C 0.277 175.180 174.900 0.005 0.000 1.339 117 G CA 0.399 45.476 45.100 -0.038 0.000 1.033 117 G HN 0.111 nan 8.290 nan 0.000 0.567 118 S N -1.343 114.383 115.700 0.042 0.000 2.593 118 S HA 0.255 4.723 4.470 -0.004 0.000 0.236 118 S C 0.299 174.920 174.600 0.036 0.000 0.991 118 S CA -0.179 58.094 58.200 0.122 0.000 0.963 118 S CB 0.225 63.459 63.200 0.057 0.000 0.865 118 S HN 0.381 nan 8.310 nan 0.000 0.488 119 T N 3.218 117.735 114.554 -0.062 0.000 2.799 119 T HA 0.560 4.908 4.350 -0.004 0.000 0.286 119 T C -0.176 174.388 174.700 -0.226 0.000 0.973 119 T CA -0.489 61.422 62.100 -0.316 0.000 1.035 119 T CB 1.093 69.462 68.868 -0.832 0.000 0.932 119 T HN 0.252 nan 8.240 nan 0.000 0.469 120 L N 2.386 123.481 121.223 -0.213 0.000 2.375 120 L HA 0.432 4.769 4.340 -0.004 0.000 0.268 120 L C 1.545 178.443 176.870 0.048 0.000 1.058 120 L CA -0.874 53.945 54.840 -0.035 0.000 0.803 120 L CB 0.504 42.526 42.059 -0.062 0.000 1.212 120 L HN 0.600 nan 8.230 nan 0.000 0.451 121 F N 1.281 121.299 119.950 0.114 0.000 2.063 121 F HA -0.329 4.195 4.527 -0.004 0.000 0.298 121 F C 2.207 178.125 175.800 0.197 0.000 1.105 121 F CA 2.221 60.366 58.000 0.241 0.000 1.215 121 F CB 0.134 39.226 39.000 0.153 0.000 0.972 121 F HN 0.609 nan 8.300 nan 0.000 0.483 122 E N 0.249 120.578 120.200 0.216 0.000 2.130 122 E HA -0.281 4.066 4.350 -0.004 0.000 0.196 122 E C 2.137 178.743 176.600 0.010 0.000 0.998 122 E CA 1.698 58.144 56.400 0.076 0.000 0.806 122 E CB -0.388 29.347 29.700 0.057 0.000 0.738 122 E HN 0.717 nan 8.360 nan 0.000 0.459 123 E N -0.982 119.175 120.200 -0.071 0.000 2.072 123 E HA -0.134 4.214 4.350 -0.004 0.000 0.190 123 E C 1.806 178.334 176.600 -0.120 0.000 0.982 123 E CA 0.644 56.965 56.400 -0.132 0.000 0.803 123 E CB -0.212 29.341 29.700 -0.245 0.000 0.755 123 E HN 0.320 nan 8.360 nan 0.000 0.453 124 F N -0.238 119.647 119.950 -0.107 0.000 2.102 124 F HA -0.224 4.301 4.527 -0.004 0.000 0.298 124 F C 2.363 178.089 175.800 -0.124 0.000 1.105 124 F CA 1.201 59.106 58.000 -0.158 0.000 1.239 124 F CB -0.410 38.586 39.000 -0.007 0.000 0.991 124 F HN 0.160 nan 8.300 nan 0.000 0.474 125 Y N 1.319 121.572 120.300 -0.079 0.000 2.081 125 Y HA -0.355 4.192 4.550 -0.004 0.000 0.280 125 Y C 2.468 178.368 175.900 0.001 0.000 1.163 125 Y CA 2.218 60.248 58.100 -0.116 0.000 1.135 125 Y CB -0.588 37.673 38.460 -0.330 0.000 0.970 125 Y HN 0.071 nan 8.280 nan 0.000 0.498 126 E N 0.380 120.713 120.200 0.223 0.000 2.110 126 E HA -0.239 4.109 4.350 -0.004 0.000 0.193 126 E C 1.940 178.537 176.600 -0.005 0.000 0.988 126 E CA 1.665 58.140 56.400 0.126 0.000 0.804 126 E CB -0.613 29.143 29.700 0.094 0.000 0.745 126 E HN 0.577 nan 8.360 nan 0.000 0.458 127 N N -0.839 117.807 118.700 -0.090 0.000 2.069 127 N HA -0.156 4.581 4.740 -0.004 0.000 0.191 127 N C 1.497 176.875 175.510 -0.219 0.000 1.031 127 N CA 1.786 54.708 53.050 -0.213 0.000 0.852 127 N CB -0.368 37.893 38.487 -0.377 0.000 1.018 127 N HN 0.242 nan 8.380 nan 0.000 0.423 128 F N 0.098 120.059 119.950 0.017 0.000 2.293 128 F HA 0.124 4.648 4.527 -0.004 0.000 0.297 128 F C 2.611 178.403 175.800 -0.014 0.000 1.089 128 F CA 0.356 58.374 58.000 0.028 0.000 1.377 128 F CB -0.173 38.823 39.000 -0.007 0.000 1.051 128 F HN 0.026 nan 8.300 nan 0.000 0.511 129 R N 1.089 121.616 120.500 0.045 0.000 2.091 129 R HA -0.206 4.132 4.340 -0.004 0.000 0.238 129 R C 1.899 178.219 176.300 0.034 0.000 1.136 129 R CA 2.063 58.153 56.100 -0.017 0.000 0.959 129 R CB -0.273 29.984 30.300 -0.071 0.000 0.856 129 R HN 0.310 nan 8.270 nan 0.000 0.437 130 E N -0.913 119.306 120.200 0.033 0.000 2.077 130 E HA -0.148 4.199 4.350 -0.004 0.000 0.193 130 E C 1.901 178.526 176.600 0.043 0.000 0.989 130 E CA 1.876 58.295 56.400 0.031 0.000 0.800 130 E CB -0.011 29.697 29.700 0.014 0.000 0.746 130 E HN 0.376 nan 8.360 nan 0.000 0.452 131 T N 0.534 115.128 114.554 0.066 0.000 2.777 131 T HA -0.094 4.253 4.350 -0.004 0.000 0.266 131 T C 2.069 176.809 174.700 0.066 0.000 1.040 131 T CA 0.817 62.961 62.100 0.073 0.000 1.141 131 T CB -0.101 68.835 68.868 0.113 0.000 0.868 131 T HN -0.029 nan 8.240 nan 0.000 0.444 132 V N 1.653 121.620 119.914 0.087 0.000 2.407 132 V HA -0.171 3.946 4.120 -0.004 0.000 0.248 132 V C 2.462 178.576 176.094 0.034 0.000 1.055 132 V CA 1.601 63.935 62.300 0.056 0.000 1.049 132 V CB -0.597 31.275 31.823 0.083 0.000 0.662 132 V HN 0.557 nan 8.190 nan 0.000 0.455 133 E N -0.053 120.169 120.200 0.036 0.000 2.058 133 E HA -0.226 4.122 4.350 -0.004 0.000 0.194 133 E C 2.247 178.861 176.600 0.024 0.000 0.997 133 E CA 1.563 57.981 56.400 0.029 0.000 0.801 133 E CB -0.176 29.541 29.700 0.029 0.000 0.746 133 E HN 0.430 nan 8.360 nan 0.000 0.450 134 I N 0.794 121.378 120.570 0.024 0.000 2.179 134 I HA -0.276 3.891 4.170 -0.004 0.000 0.242 134 I C 2.455 178.582 176.117 0.016 0.000 1.088 134 I CA 1.522 62.834 61.300 0.020 0.000 1.357 134 I CB -0.905 37.107 38.000 0.021 0.000 1.051 134 I HN 0.233 nan 8.210 nan 0.000 0.409 135 M N -0.049 119.559 119.600 0.014 0.000 2.086 135 M HA -0.159 4.319 4.480 -0.004 0.000 0.261 135 M C 2.427 178.731 176.300 0.008 0.000 1.067 135 M CA 1.392 56.697 55.300 0.007 0.000 1.116 135 M CB -0.573 32.023 32.600 -0.007 0.000 1.348 135 M HN 0.005 nan 8.290 nan 0.000 0.407 136 V N 0.642 120.562 119.914 0.009 0.000 2.332 136 V HA -0.264 3.853 4.120 -0.004 0.000 0.248 136 V C 2.077 178.180 176.094 0.014 0.000 1.055 136 V CA 1.994 64.301 62.300 0.012 0.000 1.038 136 V CB -0.790 31.042 31.823 0.015 0.000 0.651 136 V HN 0.489 nan 8.190 nan 0.000 0.450 137 E N -0.352 119.857 120.200 0.015 0.000 2.153 137 E HA -0.189 4.159 4.350 -0.004 0.000 0.194 137 E C 2.028 178.635 176.600 0.012 0.000 0.988 137 E CA 1.005 57.413 56.400 0.014 0.000 0.811 137 E CB -0.071 29.638 29.700 0.015 0.000 0.746 137 E HN 0.553 nan 8.360 nan 0.000 0.466 138 E N -0.354 119.853 120.200 0.011 0.000 2.502 138 E HA 0.030 4.378 4.350 -0.004 0.000 0.194 138 E C 0.609 177.214 176.600 0.009 0.000 1.062 138 E CA 0.489 56.895 56.400 0.009 0.000 0.867 138 E CB 0.678 30.383 29.700 0.008 0.000 0.888 138 E HN 0.321 nan 8.360 nan 0.000 0.510 139 G N 1.780 110.587 108.800 0.013 0.000 2.401 139 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.283 139 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.283 139 G C 0.380 175.294 174.900 0.023 0.000 1.117 139 G CA 0.287 45.397 45.100 0.016 0.000 1.051 139 G HN 0.199 nan 8.290 nan 0.000 0.510 140 V N -2.491 117.440 119.914 0.029 0.000 2.904 140 V HA 0.669 4.787 4.120 -0.004 0.000 0.305 140 V C 0.874 177.016 176.094 0.080 0.000 1.067 140 V CA -0.097 62.235 62.300 0.053 0.000 1.044 140 V CB 1.659 33.508 31.823 0.043 0.000 1.050 140 V HN 0.144 nan 8.190 nan 0.000 0.475 141 D N 1.762 122.260 120.400 0.162 0.000 2.339 141 D HA 0.401 5.038 4.640 -0.004 0.000 0.217 141 D C 0.673 177.084 176.300 0.185 0.000 1.050 141 D CA 1.298 55.416 54.000 0.197 0.000 0.856 141 D CB 0.870 41.806 40.800 0.227 0.000 0.922 141 D HN 1.077 nan 8.370 nan 0.000 0.518 142 G N 0.155 108.968 108.800 0.022 0.000 2.325 142 G HA2 0.318 4.276 3.960 -0.004 0.000 0.297 142 G HA3 0.318 4.276 3.960 -0.004 0.000 0.297 142 G C -1.922 172.732 174.900 -0.410 0.000 1.448 142 G CA -0.760 44.099 45.100 -0.401 0.000 0.838 142 G HN -0.066 nan 8.290 nan 0.000 0.579 143 I N 1.112 121.419 120.570 -0.439 0.000 2.498 143 I HA 0.536 4.704 4.170 -0.004 0.000 0.290 143 I C -0.771 175.043 176.117 -0.505 0.000 1.032 143 I CA -1.110 59.932 61.300 -0.430 0.000 1.073 143 I CB 1.673 39.405 38.000 -0.448 0.000 1.251 143 I HN 0.478 nan 8.210 nan 0.000 0.426 144 I N 6.833 127.123 120.570 -0.467 0.000 2.410 144 I HA 0.394 4.562 4.170 -0.004 0.000 0.286 144 I C -1.275 174.577 176.117 -0.441 0.000 1.009 144 I CA -0.744 60.324 61.300 -0.387 0.000 1.111 144 I CB 1.235 39.114 38.000 -0.202 0.000 1.262 144 I HN 0.263 nan 8.210 nan 0.000 0.443 145 F N 6.586 126.416 119.950 -0.199 0.000 2.404 145 F HA 0.290 4.815 4.527 -0.004 0.000 0.359 145 F C 1.026 176.854 175.800 0.048 0.000 1.134 145 F CA -0.292 57.622 58.000 -0.144 0.000 1.160 145 F CB 0.495 39.111 39.000 -0.640 0.000 1.186 145 F HN 0.319 nan 8.300 nan 0.000 0.526 146 E N 1.421 121.849 120.200 0.380 0.000 2.266 146 E HA 0.183 4.530 4.350 -0.004 0.000 0.277 146 E C 0.528 177.451 176.600 0.539 0.000 1.018 146 E CA -0.101 56.544 56.400 0.408 0.000 0.840 146 E CB 1.299 31.236 29.700 0.396 0.000 1.082 146 E HN 0.680 nan 8.360 nan 0.000 0.395 147 T N 0.760 115.555 114.554 0.402 0.000 3.996 147 T HA -0.235 4.112 4.350 -0.004 0.000 0.348 147 T C 0.082 174.842 174.700 0.100 0.000 0.757 147 T CA 0.545 62.788 62.100 0.239 0.000 1.898 147 T CB -1.970 67.067 68.868 0.280 0.000 1.861 147 T HN 0.276 nan 8.240 nan 0.000 0.821 148 F N 1.929 121.842 119.950 -0.060 0.000 2.429 148 F HA 0.430 4.954 4.527 -0.004 0.000 0.348 148 F C 1.611 177.272 175.800 -0.231 0.000 1.109 148 F CA -0.197 57.715 58.000 -0.146 0.000 1.232 148 F CB 1.221 40.094 39.000 -0.211 0.000 1.157 148 F HN 0.235 nan 8.300 nan 0.000 0.564 149 S N -0.828 114.806 115.700 -0.110 0.000 2.603 149 S HA 0.209 4.676 4.470 -0.004 0.000 0.232 149 S C -0.409 174.134 174.600 -0.094 0.000 1.016 149 S CA -0.372 57.738 58.200 -0.150 0.000 0.976 149 S CB -0.130 63.000 63.200 -0.117 0.000 0.921 149 S HN 0.632 nan 8.310 nan 0.000 0.516 150 D N 0.913 121.300 120.400 -0.022 0.000 2.964 150 D HA 0.364 5.002 4.640 -0.004 0.000 0.234 150 D C 1.234 177.597 176.300 0.106 0.000 1.223 150 D CA -0.762 53.270 54.000 0.054 0.000 0.889 150 D CB 1.210 42.059 40.800 0.081 0.000 1.609 150 D HN 0.014 nan 8.370 nan 0.000 0.523 151 I N 2.400 123.061 120.570 0.150 0.000 2.394 151 I HA -0.040 4.128 4.170 -0.004 0.000 0.251 151 I C 1.478 177.783 176.117 0.312 0.000 1.136 151 I CA 0.890 62.363 61.300 0.289 0.000 1.425 151 I CB -1.254 36.964 38.000 0.363 0.000 1.079 151 I HN 0.476 nan 8.210 nan 0.000 0.425 152 L N 1.659 123.031 121.223 0.248 0.000 2.056 152 L HA -0.114 4.224 4.340 -0.004 0.000 0.207 152 L C 2.665 179.653 176.870 0.198 0.000 1.078 152 L CA 2.014 57.017 54.840 0.272 0.000 0.749 152 L CB -0.950 41.320 42.059 0.353 0.000 0.901 152 L HN 0.394 nan 8.230 nan 0.000 0.433 153 E N -0.895 119.310 120.200 0.009 0.000 2.077 153 E HA -0.257 4.090 4.350 -0.004 0.000 0.193 153 E C 2.187 178.747 176.600 -0.068 0.000 0.989 153 E CA 1.351 57.591 56.400 -0.267 0.000 0.800 153 E CB -0.181 29.255 29.700 -0.441 0.000 0.746 153 E HN 0.423 nan 8.360 nan 0.000 0.452 154 L N 1.640 122.873 121.223 0.016 0.000 2.056 154 L HA -0.147 4.190 4.340 -0.004 0.000 0.207 154 L C 2.311 179.092 176.870 -0.149 0.000 1.078 154 L CA 1.948 56.580 54.840 -0.347 0.000 0.749 154 L CB -0.492 41.375 42.059 -0.319 0.000 0.901 154 L HN -0.006 nan 8.230 nan 0.000 0.433 155 K N -0.612 119.934 120.400 0.243 0.000 2.063 155 K HA -0.182 4.136 4.320 -0.004 0.000 0.208 155 K C 1.993 178.699 176.600 0.177 0.000 1.048 155 K CA 1.462 57.884 56.287 0.225 0.000 0.928 155 K CB -0.277 32.344 32.500 0.202 0.000 0.713 155 K HN 0.426 nan 8.250 nan 0.000 0.442 156 A N 0.996 123.918 122.820 0.171 0.000 1.902 156 A HA -0.114 4.204 4.320 -0.004 0.000 0.217 156 A C 2.330 179.821 177.584 -0.156 0.000 1.181 156 A CA 1.900 53.927 52.037 -0.017 0.000 0.623 156 A CB -0.870 18.008 19.000 -0.202 0.000 0.818 156 A HN 0.514 nan 8.150 nan 0.000 0.443 157 A N 0.043 122.549 122.820 -0.525 0.000 1.845 157 A HA -0.053 4.265 4.320 -0.004 0.000 0.215 157 A C 2.397 179.402 177.584 -0.965 0.000 1.195 157 A CA 2.683 54.007 52.037 -1.189 0.000 0.616 157 A CB -1.444 16.097 19.000 -2.432 0.000 0.832 157 A HN 1.197 nan 8.150 nan 0.000 0.443 158 V N -1.507 117.910 119.914 -0.829 0.000 2.343 158 V HA -0.227 3.891 4.120 -0.004 0.000 0.247 158 V C 2.320 178.352 176.094 -0.104 0.000 1.051 158 V CA 2.071 64.154 62.300 -0.362 0.000 1.036 158 V CB -1.111 30.635 31.823 -0.129 0.000 0.654 158 V HN 0.459 nan 8.190 nan 0.000 0.451 159 L N 0.602 121.821 121.223 -0.005 0.000 2.046 159 L HA -0.090 4.248 4.340 -0.004 0.000 0.208 159 L C 3.075 179.973 176.870 0.047 0.000 1.077 159 L CA 1.747 56.690 54.840 0.172 0.000 0.747 159 L CB -0.968 41.389 42.059 0.497 0.000 0.896 159 L HN 0.461 nan 8.230 nan 0.000 0.432 160 A N 0.130 122.775 122.820 -0.292 0.000 1.858 160 A HA -0.182 4.136 4.320 -0.004 0.000 0.216 160 A C 2.565 180.030 177.584 -0.197 0.000 1.190 160 A CA 1.806 53.450 52.037 -0.655 0.000 0.617 160 A CB -0.820 17.766 19.000 -0.689 0.000 0.827 160 A HN 0.392 nan 8.150 nan 0.000 0.443 161 A N -0.292 122.500 122.820 -0.048 0.000 1.873 161 A HA -0.225 4.093 4.320 -0.004 0.000 0.218 161 A C 2.199 179.807 177.584 0.040 0.000 1.193 161 A CA 2.404 54.489 52.037 0.080 0.000 0.629 161 A CB -0.495 18.670 19.000 0.276 0.000 0.826 161 A HN 0.444 nan 8.150 nan 0.000 0.447 162 R N 0.223 120.742 120.500 0.032 0.000 2.152 162 R HA -0.135 4.202 4.340 -0.004 0.000 0.232 162 R C 1.915 178.239 176.300 0.040 0.000 1.117 162 R CA 1.923 58.041 56.100 0.029 0.000 0.981 162 R CB -0.478 29.836 30.300 0.023 0.000 0.870 162 R HN 0.622 nan 8.270 nan 0.000 0.451 163 E N -0.601 119.633 120.200 0.057 0.000 2.107 163 E HA -0.072 4.275 4.350 -0.004 0.000 0.191 163 E C 1.675 178.314 176.600 0.065 0.000 0.982 163 E CA 1.434 57.890 56.400 0.093 0.000 0.809 163 E CB -0.249 29.564 29.700 0.189 0.000 0.756 163 E HN 0.141 nan 8.360 nan 0.000 0.459 164 V N -0.403 119.535 119.914 0.039 0.000 2.358 164 V HA -0.042 4.076 4.120 -0.004 0.000 0.246 164 V C 1.126 177.241 176.094 0.034 0.000 1.047 164 V CA 1.463 63.785 62.300 0.036 0.000 1.035 164 V CB -0.145 31.695 31.823 0.027 0.000 0.658 164 V HN 0.291 nan 8.190 nan 0.000 0.452 165 S N -1.464 114.253 115.700 0.030 0.000 2.720 165 S HA 0.397 4.865 4.470 -0.004 0.000 0.278 165 S C 0.374 174.987 174.600 0.022 0.000 1.172 165 S CA -0.737 57.478 58.200 0.025 0.000 1.019 165 S CB 1.310 64.523 63.200 0.022 0.000 1.049 165 S HN 0.281 nan 8.310 nan 0.000 0.483 166 R N 2.021 122.533 120.500 0.022 0.000 2.276 166 R HA 0.067 4.404 4.340 -0.004 0.000 0.203 166 R C 0.158 176.470 176.300 0.019 0.000 1.017 166 R CA 0.889 56.999 56.100 0.016 0.000 1.010 166 R CB 0.065 30.374 30.300 0.015 0.000 0.900 166 R HN 0.612 nan 8.270 nan 0.000 0.469 167 D N -0.254 120.162 120.400 0.026 0.000 2.389 167 D HA -0.005 4.632 4.640 -0.004 0.000 0.206 167 D C 0.358 176.688 176.300 0.050 0.000 1.055 167 D CA 0.175 54.198 54.000 0.039 0.000 0.856 167 D CB 0.476 41.300 40.800 0.040 0.000 0.957 167 D HN -0.070 nan 8.370 nan 0.000 0.509 168 V N 1.612 121.545 119.914 0.032 0.000 2.555 168 V HA 0.075 4.193 4.120 -0.004 0.000 0.286 168 V C -0.360 175.754 176.094 0.032 0.000 1.044 168 V CA -0.559 61.760 62.300 0.031 0.000 1.026 168 V CB 0.464 32.286 31.823 -0.001 0.000 0.981 168 V HN -0.091 nan 8.190 nan 0.000 0.480 169 F N 7.373 127.257 119.950 -0.110 0.000 2.543 169 F HA 0.384 4.909 4.527 -0.004 0.000 0.375 169 F C -0.044 175.631 175.800 -0.209 0.000 1.075 169 F CA 0.071 57.989 58.000 -0.138 0.000 1.225 169 F CB 0.312 39.198 39.000 -0.191 0.000 1.099 169 F HN 0.360 nan 8.300 nan 0.000 0.561 170 L N 7.962 128.905 121.223 -0.466 0.000 2.322 170 L HA 0.527 4.865 4.340 -0.004 0.000 0.281 170 L C -0.648 176.050 176.870 -0.288 0.000 1.014 170 L CA -0.773 53.902 54.840 -0.276 0.000 0.815 170 L CB 1.834 43.829 42.059 -0.106 0.000 1.247 170 L HN 0.485 nan 8.230 nan 0.000 0.421 171 I N 2.599 123.088 120.570 -0.135 0.000 2.466 171 I HA 0.553 4.721 4.170 -0.004 0.000 0.289 171 I C -0.174 175.978 176.117 0.058 0.000 1.026 171 I CA -0.519 60.776 61.300 -0.009 0.000 1.078 171 I CB 2.126 40.139 38.000 0.022 0.000 1.249 171 I HN 0.616 nan 8.210 nan 0.000 0.429 172 A N 6.035 128.955 122.820 0.167 0.000 2.303 172 A HA 0.639 4.956 4.320 -0.004 0.000 0.320 172 A C -0.961 176.863 177.584 0.399 0.000 1.192 172 A CA -0.346 51.783 52.037 0.154 0.000 0.821 172 A CB 0.383 19.408 19.000 0.041 0.000 1.188 172 A HN 0.824 nan 8.150 nan 0.000 0.492 173 H N 1.728 120.830 119.070 0.053 0.000 2.524 173 H HA 0.578 5.131 4.556 -0.004 0.000 0.353 173 H C -0.668 174.556 175.328 -0.172 0.000 1.136 173 H CA -0.793 55.283 56.048 0.045 0.000 1.193 173 H CB 1.935 31.768 29.762 0.119 0.000 1.558 173 H HN 0.591 nan 8.280 nan 0.000 0.515 174 M N 1.484 120.912 119.600 -0.288 0.000 2.591 174 M HA 0.231 4.709 4.480 -0.004 0.000 0.306 174 M C -0.349 175.743 176.300 -0.346 0.000 1.190 174 M CA -0.631 54.345 55.300 -0.541 0.000 0.889 174 M CB 2.728 34.591 32.600 -1.228 0.000 1.728 174 M HN 0.459 nan 8.290 nan 0.000 0.458 175 T N 1.687 115.991 114.554 -0.416 0.000 2.823 175 T HA 0.744 5.091 4.350 -0.004 0.000 0.279 175 T C -1.443 172.974 174.700 -0.471 0.000 0.998 175 T CA -0.305 61.662 62.100 -0.221 0.000 0.994 175 T CB 0.519 69.334 68.868 -0.087 0.000 0.960 175 T HN 0.346 nan 8.240 nan 0.000 0.448 176 F N 2.843 122.774 119.950 -0.031 0.000 2.538 176 F HA 0.446 4.971 4.527 -0.004 0.000 0.325 176 F C 0.605 176.408 175.800 0.005 0.000 1.066 176 F CA -1.119 56.874 58.000 -0.012 0.000 0.946 176 F CB 1.367 40.369 39.000 0.003 0.000 1.199 176 F HN 0.586 nan 8.300 nan 0.000 0.473 177 D N -0.424 120.075 120.400 0.166 0.000 2.433 177 D HA 0.092 4.729 4.640 -0.004 0.000 0.255 177 D C 0.941 177.313 176.300 0.121 0.000 1.226 177 D CA -0.446 53.620 54.000 0.109 0.000 1.015 177 D CB 0.158 41.002 40.800 0.073 0.000 1.091 177 D HN 0.775 nan 8.370 nan 0.000 0.527 178 E N -0.875 119.376 120.200 0.084 0.000 2.331 178 E HA -0.248 4.100 4.350 -0.004 0.000 0.199 178 E C 1.183 177.825 176.600 0.071 0.000 1.008 178 E CA 0.712 57.155 56.400 0.072 0.000 0.843 178 E CB -0.125 29.607 29.700 0.053 0.000 0.761 178 E HN 0.129 nan 8.360 nan 0.000 0.507 179 K N 0.321 120.768 120.400 0.079 0.000 2.417 179 K HA 0.069 4.386 4.320 -0.004 0.000 0.196 179 K C 0.732 177.386 176.600 0.090 0.000 1.023 179 K CA 0.570 56.901 56.287 0.072 0.000 1.122 179 K CB 0.253 32.792 32.500 0.064 0.000 0.850 179 K HN 0.377 nan 8.250 nan 0.000 0.521 180 G N 2.271 111.146 108.800 0.126 0.000 2.198 180 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.257 180 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.257 180 G C -0.260 174.822 174.900 0.305 0.000 1.042 180 G CA 0.052 45.238 45.100 0.142 0.000 0.791 180 G HN 0.152 nan 8.290 nan 0.000 0.502 181 R N -0.032 120.663 120.500 0.325 0.000 2.750 181 R HA 0.679 5.016 4.340 -0.004 0.000 0.281 181 R C 0.557 176.934 176.300 0.128 0.000 0.972 181 R CA -0.035 56.235 56.100 0.283 0.000 0.912 181 R CB 1.575 31.959 30.300 0.141 0.000 1.187 181 R HN 0.604 nan 8.270 nan 0.000 0.464 182 S N 0.736 116.405 115.700 -0.052 0.000 2.624 182 S HA 0.083 4.551 4.470 -0.004 0.000 0.263 182 S C 1.327 175.875 174.600 -0.086 0.000 1.287 182 S CA -0.669 57.375 58.200 -0.259 0.000 0.990 182 S CB 0.684 63.664 63.200 -0.366 0.000 0.950 182 S HN 0.573 nan 8.310 nan 0.000 0.561 183 L N 1.336 122.508 121.223 -0.085 0.000 2.081 183 L HA -0.074 4.263 4.340 -0.004 0.000 0.212 183 L C 2.249 179.130 176.870 0.018 0.000 1.080 183 L CA 2.665 57.491 54.840 -0.023 0.000 0.754 183 L CB -1.318 40.726 42.059 -0.024 0.000 0.893 183 L HN 1.042 nan 8.230 nan 0.000 0.433 184 T N -3.818 110.757 114.554 0.034 0.000 3.244 184 T HA 0.511 4.859 4.350 -0.004 0.000 0.254 184 T C 1.187 175.926 174.700 0.066 0.000 1.024 184 T CA 0.116 62.275 62.100 0.098 0.000 0.920 184 T CB -0.089 68.915 68.868 0.227 0.000 1.042 184 T HN 0.622 nan 8.240 nan 0.000 0.572 185 G N 0.887 109.712 108.800 0.042 0.000 2.176 185 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.232 185 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.232 185 G C 0.151 175.092 174.900 0.068 0.000 0.986 185 G CA -0.140 44.989 45.100 0.049 0.000 0.643 185 G HN 0.666 nan 8.290 nan 0.000 0.522 186 T N 2.344 116.939 114.554 0.068 0.000 2.851 186 T HA 0.487 4.834 4.350 -0.004 0.000 0.298 186 T C 0.287 175.169 174.700 0.304 0.000 0.977 186 T CA 0.619 62.804 62.100 0.141 0.000 1.126 186 T CB 1.448 70.391 68.868 0.126 0.000 0.916 186 T HN 0.614 nan 8.240 nan 0.000 0.529 187 D N 2.817 123.395 120.400 0.298 0.000 2.385 187 D HA 0.351 4.988 4.640 -0.004 0.000 0.254 187 D C -2.038 174.433 176.300 0.285 0.000 1.053 187 D CA -2.526 51.657 54.000 0.305 0.000 0.992 187 D CB 0.350 41.223 40.800 0.121 0.000 1.145 187 D HN 0.060 nan 8.370 nan 0.000 0.523 188 P HA -0.185 nan 4.420 nan 0.000 0.216 188 P C 1.230 178.576 177.300 0.077 0.000 1.157 188 P CA 2.799 65.846 63.100 -0.089 0.000 0.880 188 P CB -0.066 31.473 31.700 -0.267 0.000 0.791 189 A N -0.624 122.181 122.820 -0.026 0.000 1.902 189 A HA -0.255 4.063 4.320 -0.004 0.000 0.217 189 A C 2.352 179.838 177.584 -0.164 0.000 1.181 189 A CA 2.055 53.951 52.037 -0.235 0.000 0.623 189 A CB -1.670 17.047 19.000 -0.472 0.000 0.818 189 A HN 0.154 nan 8.150 nan 0.000 0.443 190 N N -0.591 118.104 118.700 -0.009 0.000 2.058 190 N HA -0.180 4.557 4.740 -0.004 0.000 0.191 190 N C 1.534 177.164 175.510 0.200 0.000 1.037 190 N CA 1.873 54.965 53.050 0.070 0.000 0.848 190 N CB -0.571 37.989 38.487 0.122 0.000 1.021 190 N HN 0.390 nan 8.380 nan 0.000 0.422 191 F N 1.481 121.524 119.950 0.155 0.000 2.095 191 F HA -0.055 4.470 4.527 -0.004 0.000 0.298 191 F C 2.201 178.140 175.800 0.231 0.000 1.104 191 F CA 1.744 59.884 58.000 0.233 0.000 1.232 191 F CB -1.023 38.133 39.000 0.261 0.000 0.987 191 F HN 0.118 nan 8.300 nan 0.000 0.475 192 A N 1.028 123.758 122.820 -0.150 0.000 1.877 192 A HA -0.136 4.182 4.320 -0.004 0.000 0.216 192 A C 2.254 179.774 177.584 -0.108 0.000 1.186 192 A CA 1.852 53.738 52.037 -0.252 0.000 0.620 192 A CB -1.091 17.871 19.000 -0.063 0.000 0.822 192 A HN 0.403 nan 8.150 nan 0.000 0.443 193 I N 0.283 120.818 120.570 -0.059 0.000 2.286 193 I HA -0.168 4.000 4.170 -0.004 0.000 0.248 193 I C 2.439 178.524 176.117 -0.052 0.000 1.115 193 I CA 1.988 63.252 61.300 -0.062 0.000 1.392 193 I CB -1.898 36.035 38.000 -0.111 0.000 1.065 193 I HN 0.266 nan 8.210 nan 0.000 0.418 194 T N 0.575 115.136 114.554 0.011 0.000 2.812 194 T HA -0.075 4.272 4.350 -0.004 0.000 0.264 194 T C 1.681 176.281 174.700 -0.168 0.000 1.042 194 T CA 1.235 63.317 62.100 -0.031 0.000 1.140 194 T CB -0.261 68.655 68.868 0.081 0.000 0.870 194 T HN 0.095 nan 8.240 nan 0.000 0.445 195 F N 1.124 121.001 119.950 -0.122 0.000 2.569 195 F HA 0.181 4.706 4.527 -0.004 0.000 0.295 195 F C 2.039 177.744 175.800 -0.159 0.000 1.115 195 F CA -0.105 57.810 58.000 -0.142 0.000 1.450 195 F CB -0.356 38.517 39.000 -0.212 0.000 1.107 195 F HN 0.106 nan 8.300 nan 0.000 0.563 196 D N 0.963 121.337 120.400 -0.042 0.000 2.182 196 D HA -0.229 4.408 4.640 -0.004 0.000 0.201 196 D C 1.867 178.128 176.300 -0.065 0.000 0.986 196 D CA 1.574 55.535 54.000 -0.066 0.000 0.847 196 D CB -0.122 40.635 40.800 -0.072 0.000 0.942 196 D HN 0.538 nan 8.370 nan 0.000 0.467 197 E N -0.413 119.739 120.200 -0.080 0.000 2.489 197 E HA 0.028 4.375 4.350 -0.004 0.000 0.193 197 E C 0.499 177.055 176.600 -0.074 0.000 1.057 197 E CA -0.098 56.255 56.400 -0.078 0.000 0.866 197 E CB -0.013 29.632 29.700 -0.091 0.000 0.916 197 E HN 0.319 nan 8.360 nan 0.000 0.500 198 L N 1.444 122.617 121.223 -0.084 0.000 2.439 198 L HA 0.162 4.500 4.340 -0.004 0.000 0.259 198 L C 0.474 177.316 176.870 -0.047 0.000 1.129 198 L CA -0.641 54.153 54.840 -0.077 0.000 0.803 198 L CB 0.585 42.580 42.059 -0.106 0.000 1.161 198 L HN -0.055 nan 8.230 nan 0.000 0.462 199 D N 1.923 122.295 120.400 -0.046 0.000 2.982 199 D HA 0.178 4.815 4.640 -0.004 0.000 0.238 199 D C -0.090 176.183 176.300 -0.045 0.000 1.168 199 D CA -0.016 53.958 54.000 -0.043 0.000 0.947 199 D CB -0.453 40.321 40.800 -0.043 0.000 1.147 199 D HN 0.320 nan 8.370 nan 0.000 0.450 200 I N -3.441 117.102 120.570 -0.044 0.000 2.947 200 I HA 0.462 4.629 4.170 -0.004 0.000 0.314 200 I C 0.250 176.282 176.117 -0.142 0.000 1.028 200 I CA -0.778 60.478 61.300 -0.075 0.000 1.077 200 I CB 1.921 39.922 38.000 0.002 0.000 1.274 200 I HN -0.266 nan 8.210 nan 0.000 0.485 201 D N 1.858 122.077 120.400 -0.302 0.000 2.388 201 D HA 0.304 4.941 4.640 -0.004 0.000 0.208 201 D C 0.454 176.688 176.300 -0.110 0.000 1.035 201 D CA 0.533 54.311 54.000 -0.370 0.000 0.875 201 D CB 1.286 41.401 40.800 -1.141 0.000 0.984 201 D HN 0.672 nan 8.370 nan 0.000 0.508 202 A N 0.610 123.385 122.820 -0.075 0.000 2.594 202 A HA 0.665 4.982 4.320 -0.004 0.000 0.295 202 A C -1.491 176.194 177.584 0.168 0.000 1.071 202 A CA -0.568 51.572 52.037 0.172 0.000 0.685 202 A CB 1.498 20.729 19.000 0.386 0.000 1.285 202 A HN 0.028 nan 8.150 nan 0.000 0.405 203 L N 0.498 121.841 121.223 0.200 0.000 2.323 203 L HA 0.902 5.239 4.340 -0.004 0.000 0.265 203 L C 0.528 177.585 176.870 0.312 0.000 1.012 203 L CA -0.593 54.382 54.840 0.224 0.000 0.820 203 L CB 2.520 44.564 42.059 -0.025 0.000 1.334 203 L HN 1.081 nan 8.230 nan 0.000 0.427 204 G N 1.360 110.373 108.800 0.355 0.000 2.600 204 G HA2 0.640 4.598 3.960 -0.004 0.000 0.293 204 G HA3 0.640 4.598 3.960 -0.004 0.000 0.293 204 G C -1.999 172.823 174.900 -0.130 0.000 1.408 204 G CA -0.385 44.703 45.100 -0.020 0.000 0.782 204 G HN 0.193 nan 8.290 nan 0.000 0.482 205 I N 1.919 122.357 120.570 -0.220 0.000 2.533 205 I HA 0.472 4.640 4.170 -0.004 0.000 0.290 205 I C -1.073 174.964 176.117 -0.132 0.000 1.056 205 I CA -1.161 60.124 61.300 -0.025 0.000 1.057 205 I CB 1.569 39.681 38.000 0.188 0.000 1.240 205 I HN 0.758 nan 8.210 nan 0.000 0.423 206 N N 4.328 123.013 118.700 -0.025 0.000 2.329 206 N HA 0.519 5.256 4.740 -0.004 0.000 0.282 206 N C -0.353 175.155 175.510 -0.004 0.000 1.198 206 N CA -0.136 52.910 53.050 -0.008 0.000 0.790 206 N CB 2.151 40.711 38.487 0.122 0.000 1.579 206 N HN 0.747 nan 8.380 nan 0.000 0.475 207 c N -0.187 118.377 118.600 -0.060 0.000 0.168 207 c HA -0.218 4.349 4.570 -0.004 0.000 0.017 207 c C 1.885 175.944 174.090 -0.052 0.000 0.171 207 c CA 0.416 56.688 56.329 -0.094 0.000 0.499 207 c CB -2.072 40.376 42.510 -0.104 0.000 3.212 207 c HN 1.204 nan 8.230 nan 0.000 1.118 208 S N -1.452 114.215 115.700 -0.055 0.000 1.799 208 S HA -0.270 4.198 4.470 -0.004 0.000 0.230 208 S C -0.116 174.499 174.600 0.025 0.000 0.932 208 S CA 2.014 60.216 58.200 0.004 0.000 1.516 208 S CB -0.928 62.288 63.200 0.027 0.000 1.962 208 S HN 0.866 nan 8.310 nan 0.000 0.542 209 L N -0.023 121.204 121.223 0.005 0.000 2.283 209 L HA 0.749 5.087 4.340 -0.004 0.000 0.259 209 L C 0.876 177.714 176.870 -0.053 0.000 1.027 209 L CA -0.501 54.344 54.840 0.009 0.000 0.828 209 L CB 1.524 43.608 42.059 0.041 0.000 1.380 209 L HN 0.333 nan 8.230 nan 0.000 0.425 210 G N -0.259 108.503 108.800 -0.063 0.000 2.563 210 G HA2 0.368 4.326 3.960 -0.004 0.000 0.283 210 G HA3 0.368 4.326 3.960 -0.004 0.000 0.283 210 G C -2.185 172.606 174.900 -0.183 0.000 1.309 210 G CA -0.898 44.101 45.100 -0.169 0.000 1.022 210 G HN 0.399 nan 8.290 nan 0.000 0.501 211 P HA -0.056 nan 4.420 nan 0.000 0.214 211 P C 1.524 178.759 177.300 -0.107 0.000 1.163 211 P CA 1.354 64.307 63.100 -0.245 0.000 0.883 211 P CB 0.254 31.520 31.700 -0.724 0.000 0.788 212 E N -0.364 119.706 120.200 -0.216 0.000 2.077 212 E HA -0.191 4.156 4.350 -0.004 0.000 0.193 212 E C 2.003 178.616 176.600 0.020 0.000 0.989 212 E CA 1.026 57.416 56.400 -0.017 0.000 0.800 212 E CB -0.303 29.424 29.700 0.045 0.000 0.746 212 E HN 0.405 nan 8.360 nan 0.000 0.452 213 E N 0.360 120.565 120.200 0.009 0.000 2.077 213 E HA -0.177 4.171 4.350 -0.004 0.000 0.193 213 E C 1.999 178.640 176.600 0.067 0.000 0.989 213 E CA 0.688 57.109 56.400 0.035 0.000 0.800 213 E CB 0.027 29.743 29.700 0.027 0.000 0.746 213 E HN 0.231 nan 8.360 nan 0.000 0.452 214 I N 1.456 122.087 120.570 0.101 0.000 2.546 214 I HA -0.183 3.984 4.170 -0.004 0.000 0.255 214 I C 2.322 178.583 176.117 0.240 0.000 1.163 214 I CA 0.593 61.995 61.300 0.170 0.000 1.457 214 I CB -0.862 37.250 38.000 0.185 0.000 1.092 214 I HN 0.240 nan 8.210 nan 0.000 0.434 215 L N 2.865 124.195 121.223 0.178 0.000 1.991 215 L HA -0.186 4.152 4.340 -0.004 0.000 0.221 215 L C -0.176 176.754 176.870 0.099 0.000 1.079 215 L CA 2.852 57.710 54.840 0.031 0.000 0.778 215 L CB -2.338 39.653 42.059 -0.113 0.000 0.893 215 L HN 0.161 nan 8.230 nan 0.000 0.437 216 P HA -0.132 nan 4.420 nan 0.000 0.221 216 P C 2.128 179.456 177.300 0.048 0.000 1.150 216 P CA 1.332 64.462 63.100 0.050 0.000 0.800 216 P CB 0.047 31.764 31.700 0.029 0.000 0.787 217 I N -1.645 118.955 120.570 0.050 0.000 2.353 217 I HA -0.182 3.985 4.170 -0.004 0.000 0.248 217 I C 2.457 178.578 176.117 0.007 0.000 1.119 217 I CA 1.124 62.398 61.300 -0.043 0.000 1.417 217 I CB -0.588 37.350 38.000 -0.103 0.000 1.078 217 I HN -0.170 nan 8.210 nan 0.000 0.421 218 F N 1.600 121.564 119.950 0.023 0.000 2.146 218 F HA -0.231 4.294 4.527 -0.004 0.000 0.298 218 F C 2.643 178.483 175.800 0.066 0.000 1.096 218 F CA 1.712 59.770 58.000 0.096 0.000 1.275 218 F CB -0.305 38.870 39.000 0.292 0.000 1.008 218 F HN 0.005 nan 8.300 nan 0.000 0.480 219 Q N 0.366 120.230 119.800 0.107 0.000 2.084 219 Q HA -0.292 4.045 4.340 -0.004 0.000 0.202 219 Q C 2.311 178.265 176.000 -0.077 0.000 0.978 219 Q CA 2.129 57.928 55.803 -0.006 0.000 0.844 219 Q CB -0.419 28.344 28.738 0.041 0.000 0.898 219 Q HN 0.665 nan 8.270 nan 0.000 0.426 220 E N -0.153 120.029 120.200 -0.030 0.000 2.077 220 E HA -0.225 4.123 4.350 -0.004 0.000 0.193 220 E C 2.064 178.693 176.600 0.049 0.000 0.989 220 E CA 1.136 57.555 56.400 0.032 0.000 0.800 220 E CB -0.152 29.567 29.700 0.032 0.000 0.746 220 E HN 0.394 nan 8.360 nan 0.000 0.452 221 L N 1.052 122.233 121.223 -0.071 0.000 2.017 221 L HA -0.181 4.156 4.340 -0.004 0.000 0.208 221 L C 2.412 179.186 176.870 -0.161 0.000 1.073 221 L CA 2.566 57.355 54.840 -0.085 0.000 0.745 221 L CB -0.832 41.148 42.059 -0.133 0.000 0.894 221 L HN 0.233 nan 8.230 nan 0.000 0.432 222 S N -1.402 114.095 115.700 -0.337 0.000 2.419 222 S HA -0.235 4.233 4.470 -0.004 0.000 0.233 222 S C 1.816 176.287 174.600 -0.215 0.000 1.016 222 S CA 1.192 59.202 58.200 -0.317 0.000 0.974 222 S CB -0.720 62.245 63.200 -0.392 0.000 0.786 222 S HN 0.730 nan 8.310 nan 0.000 0.492 223 Q N -0.533 119.132 119.800 -0.226 0.000 2.297 223 Q HA 0.044 4.382 4.340 -0.004 0.000 0.204 223 Q C 0.554 176.224 176.000 -0.549 0.000 0.962 223 Q CA 1.033 56.604 55.803 -0.388 0.000 0.879 223 Q CB -0.175 28.265 28.738 -0.496 0.000 0.947 223 Q HN 0.796 nan 8.270 nan 0.000 0.462 224 Y N -0.804 119.435 120.300 -0.103 0.000 2.555 224 Y HA 0.267 4.815 4.550 -0.004 0.000 0.259 224 Y C 0.201 176.034 175.900 -0.111 0.000 1.179 224 Y CA -0.062 57.983 58.100 -0.092 0.000 1.230 224 Y CB 1.332 39.746 38.460 -0.076 0.000 1.146 224 Y HN -0.201 nan 8.280 nan 0.000 0.526 225 T N -0.147 114.381 114.554 -0.044 0.000 2.956 225 T HA 0.229 4.577 4.350 -0.004 0.000 0.312 225 T C -0.633 174.004 174.700 -0.104 0.000 1.151 225 T CA -0.693 61.363 62.100 -0.074 0.000 1.024 225 T CB 1.012 69.823 68.868 -0.096 0.000 1.140 225 T HN 0.226 nan 8.240 nan 0.000 0.473 226 D N 2.100 122.433 120.400 -0.112 0.000 2.402 226 D HA 0.206 4.844 4.640 -0.004 0.000 0.216 226 D C 0.474 176.655 176.300 -0.199 0.000 1.128 226 D CA -0.274 53.643 54.000 -0.138 0.000 0.833 226 D CB 0.302 41.027 40.800 -0.126 0.000 0.971 226 D HN 0.246 nan 8.370 nan 0.000 0.503 227 K N 0.270 120.571 120.400 -0.166 0.000 2.120 227 K HA 0.249 4.566 4.320 -0.004 0.000 0.245 227 K C 0.308 176.815 176.600 -0.155 0.000 1.024 227 K CA -0.543 55.627 56.287 -0.194 0.000 0.906 227 K CB 0.459 32.911 32.500 -0.080 0.000 1.051 227 K HN 0.021 nan 8.250 nan 0.000 0.491 228 F N 0.720 120.734 119.950 0.107 0.000 2.496 228 F HA 0.100 4.624 4.527 -0.004 0.000 0.344 228 F C 0.882 176.792 175.800 0.183 0.000 1.155 228 F CA -0.201 57.905 58.000 0.177 0.000 1.302 228 F CB 0.287 39.464 39.000 0.296 0.000 1.159 228 F HN 0.045 nan 8.300 nan 0.000 0.595 229 L N 2.648 124.125 121.223 0.423 0.000 2.342 229 L HA 0.760 5.098 4.340 -0.004 0.000 0.271 229 L C -0.913 176.217 176.870 0.433 0.000 1.008 229 L CA -1.033 54.035 54.840 0.380 0.000 0.818 229 L CB 1.968 44.240 42.059 0.355 0.000 1.296 229 L HN 0.271 nan 8.230 nan 0.000 0.427 230 V N 2.227 122.383 119.914 0.404 0.000 2.925 230 V HA 0.622 4.740 4.120 -0.004 0.000 0.311 230 V C -0.871 175.292 176.094 0.115 0.000 1.104 230 V CA -0.736 61.738 62.300 0.291 0.000 0.954 230 V CB 2.792 34.872 31.823 0.429 0.000 1.022 230 V HN 0.457 nan 8.190 nan 0.000 0.427 231 V N 2.967 122.823 119.914 -0.097 0.000 2.777 231 V HA 0.613 4.730 4.120 -0.004 0.000 0.306 231 V C -1.192 174.612 176.094 -0.482 0.000 1.112 231 V CA -0.130 61.967 62.300 -0.338 0.000 0.917 231 V CB 2.287 33.668 31.823 -0.737 0.000 1.018 231 V HN 1.049 nan 8.190 nan 0.000 0.426 232 E N 7.091 127.067 120.200 -0.374 0.000 2.914 232 E HA 0.355 4.703 4.350 -0.004 0.000 0.246 232 E C -2.818 173.630 176.600 -0.254 0.000 1.146 232 E CA -1.578 54.601 56.400 -0.368 0.000 0.803 232 E CB 1.932 31.529 29.700 -0.171 0.000 1.409 232 E HN 0.477 nan 8.360 nan 0.000 0.392 233 P HA 0.066 nan 4.420 nan 0.000 0.274 233 P C -0.380 176.866 177.300 -0.090 0.000 1.246 233 P CA -0.573 62.439 63.100 -0.147 0.000 0.795 233 P CB 0.725 32.330 31.700 -0.159 0.000 1.006 234 N N 0.021 118.601 118.700 -0.200 0.000 2.399 234 N HA 0.261 4.999 4.740 -0.004 0.000 0.250 234 N C -0.005 175.298 175.510 -0.346 0.000 1.272 234 N CA -0.222 52.645 53.050 -0.304 0.000 0.928 234 N CB -0.106 38.128 38.487 -0.421 0.000 1.158 234 N HN 0.307 nan 8.380 nan 0.000 0.463 235 A N 0.836 123.504 122.820 -0.252 0.000 3.026 235 A HA 0.525 4.842 4.320 -0.004 0.000 0.272 235 A C 1.040 178.541 177.584 -0.138 0.000 1.782 235 A CA 0.434 52.309 52.037 -0.269 0.000 1.451 235 A CB -1.523 17.485 19.000 0.014 0.000 1.081 235 A HN 0.868 nan 8.150 nan 0.000 0.611 236 G N 0.976 109.610 108.800 -0.277 0.000 2.725 236 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.220 236 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.220 236 G C -0.329 174.606 174.900 0.058 0.000 1.357 236 G CA -0.332 44.709 45.100 -0.098 0.000 0.866 236 G HN 0.776 nan 8.290 nan 0.000 0.548 237 K N 1.863 122.293 120.400 0.050 0.000 2.174 237 K HA 0.456 4.773 4.320 -0.004 0.000 0.275 237 K C -1.907 174.707 176.600 0.022 0.000 1.015 237 K CA -1.090 55.237 56.287 0.067 0.000 0.933 237 K CB 1.293 33.806 32.500 0.023 0.000 1.025 237 K HN 0.464 nan 8.250 nan 0.000 0.463 238 P HA 0.088 nan 4.420 nan 0.000 0.271 238 P C -0.640 176.521 177.300 -0.232 0.000 1.218 238 P CA -0.033 62.826 63.100 -0.401 0.000 0.780 238 P CB 0.443 31.887 31.700 -0.426 0.000 0.901 239 I N -0.166 120.247 120.570 -0.262 0.000 2.686 239 I HA 0.571 4.738 4.170 -0.004 0.000 0.295 239 I C -0.518 175.511 176.117 -0.147 0.000 1.114 239 I CA -1.601 59.611 61.300 -0.146 0.000 1.038 239 I CB 2.485 40.429 38.000 -0.094 0.000 1.238 239 I HN 0.078 nan 8.210 nan 0.000 0.420 240 V N 1.816 121.672 119.914 -0.096 0.000 2.394 240 V HA 0.611 4.728 4.120 -0.004 0.000 0.282 240 V C -0.042 176.020 176.094 -0.053 0.000 1.031 240 V CA -0.090 62.164 62.300 -0.077 0.000 0.881 240 V CB 1.051 32.840 31.823 -0.057 0.000 0.982 240 V HN 1.031 nan 8.190 nan 0.000 0.451 241 E N 2.859 123.031 120.200 -0.047 0.000 3.592 241 E HA 0.272 4.619 4.350 -0.004 0.000 0.326 241 E C -0.070 176.516 176.600 -0.022 0.000 0.745 241 E CA -0.401 55.980 56.400 -0.031 0.000 1.407 241 E CB 0.238 29.921 29.700 -0.029 0.000 2.564 241 E HN 0.712 nan 8.360 nan 0.000 0.527 242 N N 0.990 119.679 118.700 -0.018 0.000 3.167 242 N HA 0.107 4.845 4.740 -0.004 0.000 0.318 242 N C 0.137 175.640 175.510 -0.012 0.000 1.268 242 N CA 0.864 53.907 53.050 -0.012 0.000 1.197 242 N CB -0.025 38.457 38.487 -0.009 0.000 1.464 242 N HN 0.643 nan 8.380 nan 0.000 0.555 243 G N 0.198 108.989 108.800 -0.015 0.000 2.155 243 G HA2 -0.333 3.624 3.960 -0.004 0.000 0.257 243 G HA3 -0.333 3.624 3.960 -0.004 0.000 0.257 243 G C 0.016 174.907 174.900 -0.015 0.000 0.983 243 G CA 0.815 45.908 45.100 -0.013 0.000 0.676 243 G HN 0.624 nan 8.290 nan 0.000 0.528 244 K N -1.102 119.285 120.400 -0.023 0.000 2.482 244 K HA 0.739 5.057 4.320 -0.004 0.000 0.257 244 K C -0.722 175.845 176.600 -0.056 0.000 0.969 244 K CA -0.894 55.377 56.287 -0.027 0.000 0.842 244 K CB 1.454 33.945 32.500 -0.015 0.000 1.359 244 K HN -0.029 nan 8.250 nan 0.000 0.441 245 T N 1.583 116.094 114.554 -0.071 0.000 2.780 245 T HA 0.386 4.734 4.350 -0.004 0.000 0.294 245 T C -0.315 174.264 174.700 -0.203 0.000 0.949 245 T CA -0.613 61.393 62.100 -0.156 0.000 1.074 245 T CB 0.695 69.471 68.868 -0.153 0.000 0.910 245 T HN 0.496 nan 8.240 nan 0.000 0.501 246 V N 1.419 121.153 119.914 -0.301 0.000 2.962 246 V HA 0.658 4.775 4.120 -0.004 0.000 0.313 246 V C -1.758 174.082 176.094 -0.424 0.000 1.099 246 V CA -1.282 60.874 62.300 -0.239 0.000 0.971 246 V CB 1.673 33.445 31.823 -0.084 0.000 1.028 246 V HN 0.763 nan 8.190 nan 0.000 0.430 247 Y N 3.851 124.146 120.300 -0.008 0.000 2.854 247 Y HA 0.510 5.057 4.550 -0.004 0.000 0.330 247 Y C -1.528 174.384 175.900 0.019 0.000 1.037 247 Y CA -2.005 56.087 58.100 -0.013 0.000 1.263 247 Y CB 1.625 40.063 38.460 -0.038 0.000 1.120 247 Y HN 0.559 nan 8.280 nan 0.000 0.532 248 P HA -0.125 nan 4.420 nan 0.000 0.230 248 P C 0.386 177.781 177.300 0.158 0.000 1.158 248 P CA 0.356 63.522 63.100 0.109 0.000 0.769 248 P CB 0.523 32.254 31.700 0.052 0.000 0.807 249 L N 1.378 122.700 121.223 0.166 0.000 2.700 249 L HA -0.033 4.305 4.340 -0.004 0.000 0.272 249 L C 0.591 177.690 176.870 0.381 0.000 1.176 249 L CA 0.545 55.504 54.840 0.198 0.000 0.961 249 L CB -0.682 41.419 42.059 0.071 0.000 1.249 249 L HN -0.127 nan 8.230 nan 0.000 0.487 250 K N 6.514 127.085 120.400 0.285 0.000 2.219 250 K HA 0.118 4.435 4.320 -0.004 0.000 0.258 250 K C -1.559 175.180 176.600 0.231 0.000 1.008 250 K CA -1.160 55.253 56.287 0.210 0.000 0.928 250 K CB 0.061 32.631 32.500 0.116 0.000 0.983 250 K HN 0.384 nan 8.250 nan 0.000 0.484 251 P HA -0.292 nan 4.420 nan 0.000 0.216 251 P C 1.171 178.603 177.300 0.221 0.000 1.167 251 P CA 1.496 64.553 63.100 -0.071 0.000 0.914 251 P CB -0.032 31.495 31.700 -0.288 0.000 0.793 252 H N 0.258 119.387 119.070 0.099 0.000 2.319 252 H HA -0.156 4.398 4.556 -0.004 0.000 0.299 252 H C 1.242 176.691 175.328 0.202 0.000 1.092 252 H CA 2.344 58.468 56.048 0.126 0.000 1.302 252 H CB -0.739 29.062 29.762 0.064 0.000 1.373 252 H HN 0.074 nan 8.280 nan 0.000 0.497 253 D N -0.444 120.169 120.400 0.354 0.000 2.218 253 D HA -0.107 4.531 4.640 -0.004 0.000 0.204 253 D C 1.808 178.368 176.300 0.434 0.000 0.976 253 D CA 0.810 55.005 54.000 0.325 0.000 0.853 253 D CB -0.243 40.748 40.800 0.319 0.000 0.939 253 D HN 0.250 nan 8.370 nan 0.000 0.481 254 F N 1.284 121.449 119.950 0.357 0.000 2.147 254 F HA 0.182 4.706 4.527 -0.004 0.000 0.291 254 F C 2.259 178.335 175.800 0.461 0.000 1.093 254 F CA 0.775 59.066 58.000 0.485 0.000 1.263 254 F CB -0.843 38.538 39.000 0.636 0.000 1.036 254 F HN -0.057 nan 8.300 nan 0.000 0.481 255 A N 0.282 123.484 122.820 0.638 0.000 1.986 255 A HA -0.190 4.128 4.320 -0.004 0.000 0.220 255 A C 2.227 179.842 177.584 0.052 0.000 1.171 255 A CA 2.384 54.600 52.037 0.298 0.000 0.640 255 A CB -1.687 17.471 19.000 0.263 0.000 0.811 255 A HN 0.421 nan 8.150 nan 0.000 0.451 256 V N -3.075 116.818 119.914 -0.034 0.000 2.720 256 V HA -0.240 3.877 4.120 -0.004 0.000 0.256 256 V C 1.905 177.906 176.094 -0.155 0.000 1.082 256 V CA 2.319 64.510 62.300 -0.182 0.000 1.101 256 V CB -1.631 29.999 31.823 -0.321 0.000 0.693 256 V HN 0.666 nan 8.190 nan 0.000 0.479 257 H N -0.170 118.937 119.070 0.062 0.000 2.547 257 H HA 0.281 4.835 4.556 -0.004 0.000 0.272 257 H C 2.046 177.413 175.328 0.065 0.000 0.989 257 H CA 1.127 57.236 56.048 0.102 0.000 1.214 257 H CB -0.239 29.681 29.762 0.263 0.000 1.389 257 H HN 0.398 nan 8.280 nan 0.000 0.577 258 I N 0.549 121.093 120.570 -0.043 0.000 2.151 258 I HA -0.312 3.855 4.170 -0.004 0.000 0.243 258 I C 1.748 177.814 176.117 -0.085 0.000 1.080 258 I CA 1.379 62.490 61.300 -0.313 0.000 1.339 258 I CB -0.125 37.521 38.000 -0.591 0.000 1.039 258 I HN 0.318 nan 8.210 nan 0.000 0.409 259 D N 0.651 121.019 120.400 -0.053 0.000 2.149 259 D HA -0.163 4.475 4.640 -0.004 0.000 0.198 259 D C 2.372 178.719 176.300 0.080 0.000 0.990 259 D CA 1.929 55.951 54.000 0.037 0.000 0.839 259 D CB -0.174 40.629 40.800 0.004 0.000 0.948 259 D HN 0.424 nan 8.370 nan 0.000 0.460 260 S N -0.063 115.637 115.700 0.001 0.000 2.368 260 S HA -0.212 4.256 4.470 -0.004 0.000 0.225 260 S C 2.153 176.679 174.600 -0.123 0.000 1.030 260 S CA 0.779 58.928 58.200 -0.084 0.000 0.999 260 S CB -0.864 62.232 63.200 -0.173 0.000 0.844 260 S HN 0.240 nan 8.310 nan 0.000 0.459 261 Y N 0.534 120.850 120.300 0.026 0.000 2.242 261 Y HA 0.026 4.574 4.550 -0.004 0.000 0.291 261 Y C 2.435 178.381 175.900 0.077 0.000 1.137 261 Y CA 0.890 58.963 58.100 -0.045 0.000 1.181 261 Y CB -0.889 37.483 38.460 -0.146 0.000 0.989 261 Y HN 0.434 nan 8.280 nan 0.000 0.527 262 Y N 1.679 122.039 120.300 0.101 0.000 2.181 262 Y HA -0.265 4.283 4.550 -0.004 0.000 0.288 262 Y C 2.337 178.292 175.900 0.091 0.000 1.146 262 Y CA 1.841 59.990 58.100 0.082 0.000 1.164 262 Y CB -0.236 38.231 38.460 0.011 0.000 0.982 262 Y HN 0.345 nan 8.280 nan 0.000 0.515 263 E N 0.026 120.212 120.200 -0.024 0.000 2.338 263 E HA -0.163 4.184 4.350 -0.004 0.000 0.197 263 E C 1.457 178.021 176.600 -0.061 0.000 1.007 263 E CA 1.148 57.479 56.400 -0.116 0.000 0.849 263 E CB -0.438 29.252 29.700 -0.016 0.000 0.774 263 E HN 0.573 nan 8.360 nan 0.000 0.506 264 L N 0.219 121.480 121.223 0.063 0.000 2.607 264 L HA 0.278 4.616 4.340 -0.004 0.000 0.228 264 L C 1.138 178.134 176.870 0.209 0.000 1.123 264 L CA 0.354 55.298 54.840 0.173 0.000 0.890 264 L CB 0.317 42.610 42.059 0.390 0.000 1.103 264 L HN 0.464 nan 8.230 nan 0.000 0.468 265 G N 0.299 109.166 108.800 0.112 0.000 2.141 265 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.231 265 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.231 265 G C 0.246 175.315 174.900 0.281 0.000 0.984 265 G CA 0.173 45.339 45.100 0.110 0.000 0.660 265 G HN 0.121 nan 8.290 nan 0.000 0.525 266 V N 0.084 120.251 119.914 0.420 0.000 2.788 266 V HA 0.319 4.437 4.120 -0.004 0.000 0.307 266 V C 1.256 177.560 176.094 0.351 0.000 1.069 266 V CA 1.670 64.252 62.300 0.470 0.000 1.173 266 V CB 0.771 32.777 31.823 0.304 0.000 0.925 266 V HN 0.454 nan 8.190 nan 0.000 0.492 267 N N 4.449 123.358 118.700 0.349 0.000 2.273 267 N HA 0.422 5.159 4.740 -0.004 0.000 0.192 267 N C -0.662 174.973 175.510 0.208 0.000 1.132 267 N CA 0.061 53.286 53.050 0.292 0.000 0.887 267 N CB 0.537 39.246 38.487 0.371 0.000 1.048 267 N HN 0.585 nan 8.380 nan 0.000 0.490 268 I N 0.334 121.036 120.570 0.221 0.000 2.610 268 I HA 0.273 4.441 4.170 -0.004 0.000 0.289 268 I C -1.741 174.470 176.117 0.157 0.000 1.163 268 I CA -0.818 60.581 61.300 0.165 0.000 1.044 268 I CB 2.142 40.244 38.000 0.171 0.000 1.251 268 I HN -0.130 nan 8.210 nan 0.000 0.424 269 F N 5.100 125.015 119.950 -0.059 0.000 2.495 269 F HA 0.887 5.411 4.527 -0.004 0.000 0.327 269 F C 0.107 175.800 175.800 -0.179 0.000 1.103 269 F CA -0.075 57.819 58.000 -0.176 0.000 0.949 269 F CB 1.831 40.683 39.000 -0.247 0.000 1.142 269 F HN 0.469 nan 8.300 nan 0.000 0.457 270 G N 2.083 110.398 108.800 -0.808 0.000 2.827 270 G HA2 0.620 4.578 3.960 -0.004 0.000 0.296 270 G HA3 0.620 4.578 3.960 -0.004 0.000 0.296 270 G C -1.495 172.972 174.900 -0.722 0.000 1.362 270 G CA -0.549 44.242 45.100 -0.515 0.000 0.809 270 G HN 1.017 nan 8.290 nan 0.000 0.522 271 G N -1.983 106.626 108.800 -0.318 0.000 2.612 271 G HA2 0.543 4.500 3.960 -0.004 0.000 0.298 271 G HA3 0.543 4.500 3.960 -0.004 0.000 0.298 271 G C -0.547 174.270 174.900 -0.138 0.000 1.336 271 G CA 0.179 45.172 45.100 -0.179 0.000 0.953 271 G HN 0.946 nan 8.290 nan 0.000 0.482 272 c N -0.108 118.430 118.600 -0.104 0.000 2.381 272 c HA 0.561 5.129 4.570 -0.004 0.000 0.079 272 c C 1.365 175.320 174.090 -0.226 0.000 2.547 272 c CA -0.293 55.932 56.329 -0.172 0.000 1.903 272 c CB 0.117 42.515 42.510 -0.187 0.000 2.820 272 c HN 0.818 nan 8.230 nan 0.000 0.319 273 C N 2.281 121.363 119.300 -0.362 0.000 2.538 273 C HA 0.423 4.881 4.460 -0.004 0.000 0.408 273 C C 1.628 176.375 174.990 -0.407 0.000 1.421 273 C CA 1.568 60.285 59.018 -0.502 0.000 1.642 273 C CB -1.021 26.086 27.740 -1.055 0.000 2.553 273 C HN 1.308 nan 8.230 nan 0.000 0.604 274 G N 3.510 112.217 108.800 -0.155 0.000 2.205 274 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.261 274 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.261 274 G C 0.123 174.917 174.900 -0.177 0.000 0.980 274 G CA 0.405 45.488 45.100 -0.028 0.000 0.632 274 G HN 0.765 nan 8.290 nan 0.000 0.533 275 T N 2.317 116.746 114.554 -0.208 0.000 2.779 275 T HA 0.516 4.863 4.350 -0.004 0.000 0.296 275 T C 0.803 175.424 174.700 -0.132 0.000 0.938 275 T CA 0.833 62.751 62.100 -0.303 0.000 1.119 275 T CB 1.203 69.969 68.868 -0.168 0.000 0.891 275 T HN 0.913 nan 8.240 nan 0.000 0.526 276 T N 1.383 115.936 114.554 -0.001 0.000 2.927 276 T HA 0.481 4.828 4.350 -0.004 0.000 0.286 276 T C -2.146 172.655 174.700 0.169 0.000 1.040 276 T CA -2.311 59.874 62.100 0.142 0.000 1.010 276 T CB 1.526 70.501 68.868 0.178 0.000 1.177 276 T HN 0.042 nan 8.240 nan 0.000 0.546 277 P HA -0.019 nan 4.420 nan 0.000 0.218 277 P C 1.089 178.343 177.300 -0.077 0.000 1.148 277 P CA 1.008 64.036 63.100 -0.121 0.000 0.822 277 P CB 0.038 31.530 31.700 -0.346 0.000 0.784 278 E N -1.703 118.448 120.200 -0.083 0.000 2.077 278 E HA -0.207 4.140 4.350 -0.004 0.000 0.193 278 E C 1.883 178.341 176.600 -0.236 0.000 0.989 278 E CA 1.251 57.568 56.400 -0.139 0.000 0.800 278 E CB -0.821 28.792 29.700 -0.146 0.000 0.746 278 E HN 0.458 nan 8.360 nan 0.000 0.452 279 H N -0.655 118.242 119.070 -0.289 0.000 2.326 279 H HA -0.057 4.497 4.556 -0.004 0.000 0.301 279 H C 2.006 176.655 175.328 -1.132 0.000 1.081 279 H CA 1.435 57.108 56.048 -0.625 0.000 1.334 279 H CB -0.196 29.197 29.762 -0.615 0.000 1.385 279 H HN -0.025 nan 8.280 nan 0.000 0.504 280 V N 0.876 120.439 119.914 -0.585 0.000 2.343 280 V HA -0.246 3.872 4.120 -0.004 0.000 0.247 280 V C 2.191 178.177 176.094 -0.179 0.000 1.051 280 V CA 1.690 63.757 62.300 -0.389 0.000 1.036 280 V CB -0.372 31.454 31.823 0.004 0.000 0.654 280 V HN 0.376 nan 8.190 nan 0.000 0.451 281 K N -0.570 119.745 120.400 -0.141 0.000 2.063 281 K HA -0.218 4.099 4.320 -0.004 0.000 0.208 281 K C 2.101 178.665 176.600 -0.061 0.000 1.048 281 K CA 1.561 57.804 56.287 -0.073 0.000 0.928 281 K CB -0.312 32.143 32.500 -0.075 0.000 0.713 281 K HN 0.273 nan 8.250 nan 0.000 0.442 282 L N 0.293 121.446 121.223 -0.117 0.000 2.072 282 L HA -0.080 4.258 4.340 -0.004 0.000 0.205 282 L C 1.860 178.786 176.870 0.095 0.000 1.079 282 L CA 1.458 56.280 54.840 -0.031 0.000 0.752 282 L CB -0.433 41.599 42.059 -0.044 0.000 0.906 282 L HN 0.014 nan 8.230 nan 0.000 0.436 283 F N 0.135 120.063 119.950 -0.037 0.000 2.091 283 F HA -0.245 4.279 4.527 -0.004 0.000 0.299 283 F C 2.797 178.553 175.800 -0.074 0.000 1.103 283 F CA 1.556 59.515 58.000 -0.069 0.000 1.228 283 F CB -1.269 37.727 39.000 -0.007 0.000 0.984 283 F HN 0.150 nan 8.300 nan 0.000 0.477 284 R N 1.028 121.622 120.500 0.156 0.000 2.080 284 R HA -0.172 4.166 4.340 -0.004 0.000 0.236 284 R C 2.077 178.390 176.300 0.021 0.000 1.137 284 R CA 1.866 58.005 56.100 0.065 0.000 0.943 284 R CB -0.491 29.833 30.300 0.041 0.000 0.846 284 R HN 0.230 nan 8.270 nan 0.000 0.431 285 K N -0.633 119.778 120.400 0.018 0.000 2.032 285 K HA -0.103 4.214 4.320 -0.004 0.000 0.209 285 K C 2.036 178.626 176.600 -0.017 0.000 1.048 285 K CA 1.764 58.050 56.287 -0.001 0.000 0.927 285 K CB -0.261 32.240 32.500 0.002 0.000 0.712 285 K HN 0.039 nan 8.250 nan 0.000 0.441 286 V N 1.596 121.503 119.914 -0.011 0.000 2.379 286 V HA -0.204 3.914 4.120 -0.004 0.000 0.245 286 V C 2.191 178.219 176.094 -0.109 0.000 1.044 286 V CA 1.269 63.538 62.300 -0.053 0.000 1.036 286 V CB -0.396 31.399 31.823 -0.048 0.000 0.664 286 V HN 0.230 nan 8.190 nan 0.000 0.453 287 L N 0.657 121.810 121.223 -0.117 0.000 1.994 287 L HA 0.212 4.550 4.340 -0.004 0.000 0.208 287 L C 1.511 178.292 176.870 -0.148 0.000 1.071 287 L CA 2.229 56.965 54.840 -0.172 0.000 0.745 287 L CB -1.158 40.814 42.059 -0.144 0.000 0.892 287 L HN 0.495 nan 8.230 nan 0.000 0.431 288 G N -0.508 108.239 108.800 -0.089 0.000 2.547 288 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.271 288 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.271 288 G C -0.165 174.690 174.900 -0.074 0.000 1.209 288 G CA 0.223 45.278 45.100 -0.075 0.000 0.959 288 G HN 0.559 nan 8.290 nan 0.000 0.563 289 N N 2.000 120.657 118.700 -0.071 0.000 2.564 289 N HA 0.507 5.245 4.740 -0.004 0.000 0.248 289 N C -0.108 175.362 175.510 -0.066 0.000 0.986 289 N CA -0.184 52.834 53.050 -0.054 0.000 0.921 289 N CB 1.261 39.729 38.487 -0.032 0.000 1.136 289 N HN 0.608 nan 8.380 nan 0.000 0.509 290 R N 0.539 120.994 120.500 -0.075 0.000 2.750 290 R HA 0.414 4.751 4.340 -0.004 0.000 0.281 290 R C -0.309 176.028 176.300 0.061 0.000 0.972 290 R CA -0.904 55.156 56.100 -0.067 0.000 0.912 290 R CB 2.492 32.606 30.300 -0.310 0.000 1.187 290 R HN 0.244 nan 8.270 nan 0.000 0.464 291 K N 3.689 124.166 120.400 0.129 0.000 2.234 291 K HA 0.274 4.592 4.320 -0.004 0.000 0.282 291 K C -2.009 174.754 176.600 0.271 0.000 1.039 291 K CA -1.832 54.549 56.287 0.158 0.000 0.928 291 K CB 0.902 33.473 32.500 0.118 0.000 1.039 291 K HN 0.314 nan 8.250 nan 0.000 0.470 292 P HA -0.075 nan 4.420 nan 0.000 0.270 292 P C -0.790 176.569 177.300 0.098 0.000 1.221 292 P CA -0.334 62.908 63.100 0.237 0.000 0.788 292 P CB 0.503 32.339 31.700 0.226 0.000 0.904 293 L N 1.017 122.205 121.223 -0.058 0.000 2.325 293 L HA 0.335 4.672 4.340 -0.004 0.000 0.279 293 L C 1.085 177.933 176.870 -0.037 0.000 1.054 293 L CA -0.331 54.444 54.840 -0.109 0.000 0.804 293 L CB 0.247 42.135 42.059 -0.284 0.000 1.200 293 L HN 0.446 nan 8.230 nan 0.000 0.436 294 Q N 1.457 121.241 119.800 -0.027 0.000 2.443 294 Q HA 0.192 4.530 4.340 -0.004 0.000 0.232 294 Q C 0.524 176.499 176.000 -0.041 0.000 1.026 294 Q CA 0.412 56.202 55.803 -0.022 0.000 0.924 294 Q CB 1.024 29.752 28.738 -0.018 0.000 1.256 294 Q HN 0.577 nan 8.270 nan 0.000 0.519 295 R N 0.316 120.787 120.500 -0.048 0.000 2.756 295 R HA 0.101 4.438 4.340 -0.004 0.000 0.170 295 R C -0.813 175.442 176.300 -0.075 0.000 0.800 295 R CA -0.073 55.989 56.100 -0.064 0.000 1.052 295 R CB 0.705 30.964 30.300 -0.068 0.000 1.437 295 R HN 0.550 nan 8.270 nan 0.000 0.607 296 K N 2.461 122.814 120.400 -0.078 0.000 6.490 296 K HA -0.111 4.207 4.320 -0.004 0.000 0.811 296 K C -1.568 174.967 176.600 -0.108 0.000 2.112 296 K CA 0.773 57.011 56.287 -0.081 0.000 1.664 296 K CB -0.461 31.998 32.500 -0.068 0.000 2.161 296 K HN 0.528 nan 8.250 nan 0.000 0.289 297 K N 3.039 123.371 120.400 -0.114 0.000 2.126 297 K HA 0.330 4.647 4.320 -0.004 0.000 0.257 297 K C 0.023 176.530 176.600 -0.156 0.000 1.007 297 K CA -0.667 55.530 56.287 -0.150 0.000 0.928 297 K CB 1.098 33.525 32.500 -0.121 0.000 1.013 297 K HN 0.334 nan 8.250 nan 0.000 0.473 298 K N 1.441 121.691 120.400 -0.251 0.000 2.249 298 K HA 0.082 4.399 4.320 -0.004 0.000 0.280 298 K C -0.308 176.254 176.600 -0.065 0.000 1.033 298 K CA -0.579 55.581 56.287 -0.213 0.000 0.946 298 K CB 0.943 33.186 32.500 -0.427 0.000 1.005 298 K HN 0.465 nan 8.250 nan 0.000 0.469 299 R N 5.807 126.302 120.500 -0.009 0.000 2.310 299 R HA 0.349 4.687 4.340 -0.004 0.000 0.324 299 R C -0.827 175.520 176.300 0.078 0.000 0.955 299 R CA -0.368 55.752 56.100 0.033 0.000 0.830 299 R CB 0.044 30.345 30.300 0.000 0.000 1.154 299 R HN 0.794 nan 8.270 nan 0.000 0.458 300 I N 0.476 121.115 120.570 0.115 0.000 3.074 300 I HA 0.577 4.745 4.170 -0.004 0.000 0.310 300 I C -1.604 174.586 176.117 0.121 0.000 1.153 300 I CA -1.254 60.130 61.300 0.140 0.000 0.993 300 I CB 2.411 40.518 38.000 0.178 0.000 1.237 300 I HN 0.426 nan 8.210 nan 0.000 0.443 301 F N 3.786 123.748 119.950 0.021 0.000 2.361 301 F HA 0.849 5.374 4.527 -0.004 0.000 0.364 301 F C -0.266 175.559 175.800 0.040 0.000 1.117 301 F CA -0.232 57.751 58.000 -0.029 0.000 1.071 301 F CB 0.847 39.797 39.000 -0.084 0.000 1.188 301 F HN 0.825 nan 8.300 nan 0.000 0.464 302 A N 4.906 127.557 122.820 -0.280 0.000 2.606 302 A HA 0.795 5.113 4.320 -0.004 0.000 0.293 302 A C -1.558 175.914 177.584 -0.188 0.000 1.082 302 A CA -0.411 51.599 52.037 -0.046 0.000 0.685 302 A CB 1.369 20.383 19.000 0.024 0.000 1.284 302 A HN 1.033 nan 8.150 nan 0.000 0.408 303 V N -0.898 119.019 119.914 0.006 0.000 3.046 303 V HA 1.006 5.124 4.120 -0.004 0.000 0.316 303 V C -0.059 176.069 176.094 0.057 0.000 1.104 303 V CA -0.089 62.205 62.300 -0.011 0.000 1.006 303 V CB 1.358 33.206 31.823 0.041 0.000 1.058 303 V HN 1.931 nan 8.190 nan 0.000 0.440 304 S N 0.721 116.474 115.700 0.088 0.000 2.638 304 S HA 0.907 5.374 4.470 -0.004 0.000 0.274 304 S C -0.464 174.232 174.600 0.161 0.000 1.157 304 S CA -0.015 58.249 58.200 0.107 0.000 0.826 304 S CB 1.648 64.891 63.200 0.072 0.000 1.139 304 S HN 2.186 nan 8.310 nan 0.000 0.474 305 S N -0.472 115.262 115.700 0.057 0.000 2.745 305 S HA 0.731 5.198 4.470 -0.004 0.000 0.306 305 S C -2.581 171.954 174.600 -0.110 0.000 1.137 305 S CA -1.623 56.540 58.200 -0.062 0.000 0.900 305 S CB 0.903 64.066 63.200 -0.063 0.000 1.176 305 S HN 0.424 nan 8.310 nan 0.000 0.520 306 P HA -0.018 nan 4.420 nan 0.000 0.218 306 P C 1.186 178.447 177.300 -0.065 0.000 1.149 306 P CA 1.470 64.459 63.100 -0.185 0.000 0.817 306 P CB 0.010 31.464 31.700 -0.410 0.000 0.785 307 S N -3.353 112.308 115.700 -0.066 0.000 2.540 307 S HA 0.187 4.655 4.470 -0.004 0.000 0.222 307 S C 0.575 175.183 174.600 0.012 0.000 1.008 307 S CA -0.246 57.951 58.200 -0.005 0.000 0.939 307 S CB -0.095 63.106 63.200 0.001 0.000 0.865 307 S HN -0.031 nan 8.310 nan 0.000 0.499 308 K N 0.550 120.954 120.400 0.007 0.000 2.468 308 K HA 0.599 4.916 4.320 -0.004 0.000 0.252 308 K C -2.158 174.461 176.600 0.033 0.000 0.932 308 K CA -0.996 55.304 56.287 0.022 0.000 0.794 308 K CB 1.779 34.292 32.500 0.022 0.000 1.241 308 K HN 0.175 nan 8.250 nan 0.000 0.428 309 L N 4.850 126.093 121.223 0.033 0.000 2.319 309 L HA 0.421 4.759 4.340 -0.004 0.000 0.281 309 L C -1.573 175.329 176.870 0.054 0.000 1.005 309 L CA -0.504 54.356 54.840 0.033 0.000 0.828 309 L CB 1.757 43.816 42.059 -0.001 0.000 1.227 309 L HN 0.401 nan 8.230 nan 0.000 0.415 310 V N 4.486 124.449 119.914 0.082 0.000 2.318 310 V HA 0.393 4.511 4.120 -0.004 0.000 0.271 310 V C 0.299 176.497 176.094 0.172 0.000 1.030 310 V CA -0.372 61.991 62.300 0.105 0.000 0.844 310 V CB 1.074 32.936 31.823 0.064 0.000 1.015 310 V HN 0.825 nan 8.190 nan 0.000 0.460 311 T N 5.436 120.104 114.554 0.190 0.000 2.845 311 T HA 0.400 4.748 4.350 -0.004 0.000 0.288 311 T C 0.256 175.093 174.700 0.228 0.000 0.980 311 T CA 0.015 62.272 62.100 0.261 0.000 1.071 311 T CB 0.466 69.455 68.868 0.201 0.000 0.941 311 T HN 0.406 nan 8.240 nan 0.000 0.487 312 F N 3.036 123.060 119.950 0.122 0.000 2.705 312 F HA 0.132 4.657 4.527 -0.003 0.000 0.355 312 F C 1.188 176.995 175.800 0.011 0.000 1.172 312 F CA -0.649 57.352 58.000 0.002 0.000 1.332 312 F CB -0.047 38.981 39.000 0.047 0.000 1.621 312 F HN 0.553 nan 8.300 nan 0.000 0.605 313 D N -1.022 119.479 120.400 0.169 0.000 2.462 313 D HA 0.030 4.668 4.640 -0.004 0.000 0.221 313 D C 0.148 176.577 176.300 0.216 0.000 1.173 313 D CA 0.053 54.163 54.000 0.185 0.000 0.831 313 D CB -0.264 40.651 40.800 0.192 0.000 1.001 313 D HN 0.405 nan 8.370 nan 0.000 0.499 314 H N -2.745 116.334 119.070 0.014 0.000 3.037 314 H HA 0.265 4.818 4.556 -0.004 0.000 0.336 314 H C -1.508 173.816 175.328 -0.006 0.000 1.323 314 H CA -1.147 54.916 56.048 0.025 0.000 1.159 314 H CB -0.107 29.663 29.762 0.014 0.000 1.882 314 H HN -0.140 nan 8.280 nan 0.000 0.535 315 F N 2.123 122.017 119.950 -0.093 0.000 2.590 315 F HA 0.249 4.774 4.527 -0.002 0.000 0.389 315 F C -0.345 175.279 175.800 -0.293 0.000 1.049 315 F CA 0.146 58.053 58.000 -0.154 0.000 1.199 315 F CB 0.320 39.298 39.000 -0.036 0.000 1.058 315 F HN 0.318 nan 8.300 nan 0.000 0.556 316 V N 7.812 127.132 119.914 -0.991 0.000 2.350 316 V HA 0.207 4.324 4.120 -0.004 0.000 0.276 316 V C -0.330 175.395 176.094 -0.616 0.000 1.028 316 V CA -0.874 60.951 62.300 -0.791 0.000 0.860 316 V CB 1.229 32.385 31.823 -1.113 0.000 0.990 316 V HN 0.504 nan 8.190 nan 0.000 0.453 317 V N 7.213 126.998 119.914 -0.215 0.000 2.427 317 V HA 0.296 4.413 4.120 -0.004 0.000 0.268 317 V C -0.044 176.015 176.094 -0.058 0.000 1.046 317 V CA -0.080 62.197 62.300 -0.038 0.000 0.970 317 V CB 1.071 32.958 31.823 0.107 0.000 1.001 317 V HN 0.639 nan 8.190 nan 0.000 0.476 318 I N 4.944 125.487 120.570 -0.045 0.000 2.328 318 I HA 0.412 4.579 4.170 -0.004 0.000 0.287 318 I C 1.064 177.185 176.117 0.007 0.000 1.012 318 I CA 0.181 61.470 61.300 -0.018 0.000 1.195 318 I CB 1.297 39.290 38.000 -0.011 0.000 1.350 318 I HN 0.615 nan 8.210 nan 0.000 0.464 319 G N 4.664 113.470 108.800 0.010 0.000 2.313 319 G HA2 0.148 4.105 3.960 -0.004 0.000 0.250 319 G HA3 0.148 4.105 3.960 -0.004 0.000 0.250 319 G C 0.783 175.685 174.900 0.003 0.000 1.281 319 G CA -0.285 44.823 45.100 0.014 0.000 0.917 319 G HN 0.867 nan 8.290 nan 0.000 0.501 320 E N 2.099 122.304 120.200 0.009 0.000 2.447 320 E HA -0.004 4.344 4.350 -0.004 0.000 0.195 320 E C 1.859 178.456 176.600 -0.005 0.000 1.028 320 E CA -0.303 56.096 56.400 -0.001 0.000 0.876 320 E CB 0.075 29.786 29.700 0.018 0.000 0.885 320 E HN 0.569 nan 8.360 nan 0.000 0.500 321 R N 0.952 121.454 120.500 0.004 0.000 2.127 321 R HA -0.010 4.327 4.340 -0.004 0.000 0.238 321 R C 0.961 177.257 176.300 -0.006 0.000 1.134 321 R CA 0.993 57.097 56.100 0.007 0.000 0.975 321 R CB -0.418 29.890 30.300 0.014 0.000 0.865 321 R HN 0.273 nan 8.270 nan 0.000 0.447 322 I N 2.505 123.057 120.570 -0.030 0.000 2.382 322 I HA 0.001 4.168 4.170 -0.004 0.000 0.297 322 I C -0.066 175.990 176.117 -0.100 0.000 1.172 322 I CA 0.050 61.315 61.300 -0.058 0.000 1.825 322 I CB -0.473 37.474 38.000 -0.088 0.000 1.509 322 I HN 0.081 nan 8.210 nan 0.000 0.842 323 N N 6.642 125.309 118.700 -0.055 0.000 2.572 323 N HA 0.210 4.947 4.740 -0.004 0.000 0.287 323 N C -2.147 173.348 175.510 -0.024 0.000 1.136 323 N CA -1.406 51.603 53.050 -0.069 0.000 0.900 323 N CB 2.418 40.864 38.487 -0.069 0.000 1.484 323 N HN -0.034 nan 8.380 nan 0.000 0.526 324 P HA -0.011 nan 4.420 nan 0.000 0.226 324 P C 0.246 177.484 177.300 -0.104 0.000 1.153 324 P CA 0.295 63.413 63.100 0.030 0.000 0.777 324 P CB 0.128 31.938 31.700 0.184 0.000 0.794 325 A N 0.828 123.551 122.820 -0.163 0.000 2.553 325 A HA 0.355 4.672 4.320 -0.004 0.000 0.258 325 A C 1.546 179.095 177.584 -0.057 0.000 1.069 325 A CA 0.676 52.602 52.037 -0.184 0.000 0.767 325 A CB -1.470 17.405 19.000 -0.208 0.000 0.997 325 A HN 0.372 nan 8.150 nan 0.000 0.512 326 G N 2.585 111.358 108.800 -0.045 0.000 2.179 326 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.257 326 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.257 326 G C 0.275 175.220 174.900 0.074 0.000 1.010 326 G CA 0.736 45.872 45.100 0.060 0.000 0.736 326 G HN 0.962 nan 8.290 nan 0.000 0.513 327 R N -0.263 120.272 120.500 0.059 0.000 2.494 327 R HA 0.312 4.649 4.340 -0.004 0.000 0.284 327 R C 1.527 177.909 176.300 0.136 0.000 1.525 327 R CA -0.475 55.678 56.100 0.089 0.000 1.460 327 R CB 0.580 30.931 30.300 0.086 0.000 1.134 327 R HN 0.275 nan 8.270 nan 0.000 0.592 328 K N 0.863 121.338 120.400 0.125 0.000 2.052 328 K HA -0.303 4.015 4.320 -0.004 0.000 0.215 328 K C 1.780 178.477 176.600 0.162 0.000 1.053 328 K CA 1.793 58.174 56.287 0.157 0.000 0.934 328 K CB 0.044 32.607 32.500 0.105 0.000 0.717 328 K HN 0.049 nan 8.250 nan 0.000 0.450 329 K N 1.486 121.953 120.400 0.112 0.000 1.985 329 K HA -0.154 4.163 4.320 -0.004 0.000 0.210 329 K C 2.024 178.688 176.600 0.107 0.000 1.047 329 K CA 1.169 57.509 56.287 0.088 0.000 0.932 329 K CB -0.626 31.913 32.500 0.064 0.000 0.716 329 K HN 0.070 nan 8.250 nan 0.000 0.439 330 L N 0.649 121.952 121.223 0.132 0.000 2.012 330 L HA -0.152 4.185 4.340 -0.004 0.000 0.210 330 L C 2.170 179.179 176.870 0.231 0.000 1.073 330 L CA 2.063 56.995 54.840 0.155 0.000 0.748 330 L CB -0.852 41.294 42.059 0.145 0.000 0.891 330 L HN 0.538 nan 8.230 nan 0.000 0.431 331 W N 0.021 121.341 121.300 0.033 0.000 2.335 331 W HA -0.312 4.345 4.660 -0.004 0.000 0.311 331 W C 2.179 178.711 176.519 0.022 0.000 1.213 331 W CA 1.507 58.872 57.345 0.034 0.000 1.274 331 W CB -0.086 29.390 29.460 0.028 0.000 1.148 331 W HN 0.371 nan 8.180 nan 0.000 0.498 332 A N 0.583 123.370 122.820 -0.054 0.000 1.902 332 A HA -0.229 4.088 4.320 -0.004 0.000 0.217 332 A C 1.788 179.246 177.584 -0.210 0.000 1.181 332 A CA 1.811 53.715 52.037 -0.222 0.000 0.623 332 A CB -0.897 18.055 19.000 -0.081 0.000 0.818 332 A HN 0.278 nan 8.150 nan 0.000 0.443 333 E N -0.218 119.927 120.200 -0.091 0.000 2.110 333 E HA -0.151 4.196 4.350 -0.004 0.000 0.193 333 E C 2.071 178.580 176.600 -0.152 0.000 0.988 333 E CA 1.174 57.524 56.400 -0.083 0.000 0.804 333 E CB -0.469 29.233 29.700 0.003 0.000 0.745 333 E HN 0.717 nan 8.360 nan 0.000 0.458 334 M N 0.371 119.909 119.600 -0.103 0.000 2.117 334 M HA -0.190 4.288 4.480 -0.004 0.000 0.262 334 M C 2.276 178.314 176.300 -0.437 0.000 1.065 334 M CA 1.432 56.652 55.300 -0.133 0.000 1.114 334 M CB -0.320 32.417 32.600 0.229 0.000 1.361 334 M HN 0.064 nan 8.290 nan 0.000 0.408 335 Q N 0.728 120.234 119.800 -0.489 0.000 2.170 335 Q HA -0.183 4.155 4.340 -0.004 0.000 0.203 335 Q C 1.608 177.373 176.000 -0.391 0.000 0.976 335 Q CA 1.389 56.884 55.803 -0.513 0.000 0.858 335 Q CB -0.152 28.194 28.738 -0.653 0.000 0.907 335 Q HN 0.576 nan 8.270 nan 0.000 0.433 336 K N -0.998 119.194 120.400 -0.348 0.000 2.417 336 K HA 0.199 4.516 4.320 -0.004 0.000 0.196 336 K C 0.603 177.019 176.600 -0.307 0.000 1.023 336 K CA 0.566 56.694 56.287 -0.265 0.000 1.122 336 K CB 0.405 32.796 32.500 -0.181 0.000 0.850 336 K HN 0.114 nan 8.250 nan 0.000 0.521 337 G N 2.078 110.536 108.800 -0.569 0.000 2.198 337 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.257 337 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.257 337 G C -0.711 174.028 174.900 -0.268 0.000 1.042 337 G CA -0.009 44.631 45.100 -0.767 0.000 0.791 337 G HN 0.527 nan 8.290 nan 0.000 0.502 338 N N 0.616 119.220 118.700 -0.159 0.000 2.399 338 N HA 0.206 4.943 4.740 -0.004 0.000 0.259 338 N C 1.338 177.032 175.510 0.307 0.000 1.160 338 N CA 0.316 53.415 53.050 0.081 0.000 0.946 338 N CB 0.412 38.922 38.487 0.038 0.000 1.156 338 N HN 0.636 nan 8.380 nan 0.000 0.489 339 E N 2.318 122.716 120.200 0.330 0.000 2.086 339 E HA -0.072 4.275 4.350 -0.004 0.000 0.190 339 E C 0.851 177.559 176.600 0.181 0.000 0.975 339 E CA 0.478 57.061 56.400 0.304 0.000 0.813 339 E CB 0.228 30.086 29.700 0.263 0.000 0.768 339 E HN 0.567 nan 8.360 nan 0.000 0.457 340 E N 1.201 121.483 120.200 0.137 0.000 2.130 340 E HA -0.203 4.144 4.350 -0.004 0.000 0.196 340 E C 2.099 178.752 176.600 0.087 0.000 0.998 340 E CA 0.728 57.184 56.400 0.094 0.000 0.806 340 E CB -0.236 29.507 29.700 0.071 0.000 0.738 340 E HN 0.324 nan 8.360 nan 0.000 0.459 341 I N 0.321 120.949 120.570 0.098 0.000 2.315 341 I HA -0.229 3.939 4.170 -0.004 0.000 0.248 341 I C 2.013 178.184 176.117 0.090 0.000 1.117 341 I CA 0.798 62.149 61.300 0.085 0.000 1.404 341 I CB 0.167 38.218 38.000 0.085 0.000 1.071 341 I HN -0.098 nan 8.210 nan 0.000 0.419 342 V N 1.195 121.180 119.914 0.118 0.000 2.453 342 V HA -0.247 3.871 4.120 -0.004 0.000 0.247 342 V C 2.329 178.465 176.094 0.071 0.000 1.048 342 V CA 1.696 64.055 62.300 0.098 0.000 1.049 342 V CB -0.371 31.526 31.823 0.123 0.000 0.672 342 V HN 0.374 nan 8.190 nan 0.000 0.457 343 I N -0.115 120.501 120.570 0.078 0.000 2.208 343 I HA -0.273 3.895 4.170 -0.004 0.000 0.245 343 I C 2.596 178.743 176.117 0.050 0.000 1.097 343 I CA 1.533 62.870 61.300 0.062 0.000 1.363 343 I CB -0.258 37.779 38.000 0.062 0.000 1.051 343 I HN 0.231 nan 8.210 nan 0.000 0.413 344 K N 0.893 121.324 120.400 0.050 0.000 2.057 344 K HA -0.149 4.169 4.320 -0.004 0.000 0.206 344 K C 1.994 178.617 176.600 0.037 0.000 1.050 344 K CA 1.264 57.576 56.287 0.041 0.000 0.935 344 K CB -0.096 32.429 32.500 0.041 0.000 0.715 344 K HN 0.235 nan 8.250 nan 0.000 0.439 345 E N -0.111 120.114 120.200 0.040 0.000 2.110 345 E HA -0.186 4.162 4.350 -0.004 0.000 0.193 345 E C 1.966 178.583 176.600 0.028 0.000 0.988 345 E CA 1.224 57.644 56.400 0.033 0.000 0.804 345 E CB -0.234 29.486 29.700 0.034 0.000 0.745 345 E HN 0.371 nan 8.360 nan 0.000 0.458 346 A N 2.053 124.891 122.820 0.031 0.000 1.858 346 A HA -0.207 4.111 4.320 -0.004 0.000 0.216 346 A C 2.117 179.719 177.584 0.030 0.000 1.190 346 A CA 1.584 53.639 52.037 0.030 0.000 0.617 346 A CB -0.385 18.636 19.000 0.036 0.000 0.827 346 A HN 0.085 nan 8.150 nan 0.000 0.443 347 K N -0.593 119.827 120.400 0.032 0.000 2.044 347 K HA -0.168 4.150 4.320 -0.004 0.000 0.210 347 K C 2.321 178.936 176.600 0.026 0.000 1.049 347 K CA 2.069 58.374 56.287 0.030 0.000 0.927 347 K CB -0.575 31.943 32.500 0.030 0.000 0.713 347 K HN 0.758 nan 8.250 nan 0.000 0.443 348 T N -0.648 113.921 114.554 0.025 0.000 2.788 348 T HA -0.181 4.166 4.350 -0.004 0.000 0.268 348 T C 1.932 176.645 174.700 0.021 0.000 1.044 348 T CA 1.095 63.209 62.100 0.022 0.000 1.139 348 T CB -0.209 68.672 68.868 0.021 0.000 0.867 348 T HN 0.246 nan 8.240 nan 0.000 0.454 349 Q N 0.473 120.287 119.800 0.022 0.000 2.084 349 Q HA -0.026 4.311 4.340 -0.004 0.000 0.202 349 Q C 2.683 178.698 176.000 0.024 0.000 0.978 349 Q CA 1.492 57.309 55.803 0.022 0.000 0.844 349 Q CB -0.426 28.324 28.738 0.021 0.000 0.898 349 Q HN 0.458 nan 8.270 nan 0.000 0.426 350 V N 1.381 121.310 119.914 0.025 0.000 2.358 350 V HA -0.238 3.880 4.120 -0.004 0.000 0.246 350 V C 1.846 177.955 176.094 0.025 0.000 1.047 350 V CA 1.852 64.167 62.300 0.026 0.000 1.035 350 V CB -0.506 31.333 31.823 0.027 0.000 0.658 350 V HN 0.354 nan 8.190 nan 0.000 0.452 351 E N -0.148 120.066 120.200 0.023 0.000 2.209 351 E HA -0.246 4.102 4.350 -0.004 0.000 0.196 351 E C 1.953 178.565 176.600 0.020 0.000 0.993 351 E CA 0.982 57.394 56.400 0.020 0.000 0.819 351 E CB -0.070 29.642 29.700 0.019 0.000 0.745 351 E HN 0.395 nan 8.360 nan 0.000 0.477 352 K N -1.194 119.219 120.400 0.021 0.000 2.426 352 K HA 0.087 4.405 4.320 -0.004 0.000 0.193 352 K C 0.882 177.499 176.600 0.027 0.000 1.028 352 K CA 0.649 56.948 56.287 0.021 0.000 1.047 352 K CB 1.058 33.570 32.500 0.019 0.000 0.821 352 K HN 0.214 nan 8.250 nan 0.000 0.513 353 G N -1.060 107.758 108.800 0.030 0.000 2.227 353 G HA2 -0.118 3.839 3.960 -0.004 0.000 0.168 353 G HA3 -0.118 3.839 3.960 -0.004 0.000 0.168 353 G C -0.003 174.924 174.900 0.045 0.000 1.006 353 G CA -0.276 44.848 45.100 0.039 0.000 0.684 353 G HN 0.367 nan 8.290 nan 0.000 0.489 354 A N 0.351 123.193 122.820 0.037 0.000 2.450 354 A HA 0.673 4.991 4.320 -0.004 0.000 0.255 354 A C 0.913 178.511 177.584 0.024 0.000 1.096 354 A CA 0.783 52.838 52.037 0.030 0.000 0.778 354 A CB 0.316 19.331 19.000 0.025 0.000 1.031 354 A HN 0.379 nan 8.150 nan 0.000 0.494 355 E N 1.018 121.224 120.200 0.010 0.000 2.460 355 E HA 0.214 4.561 4.350 -0.004 0.000 0.200 355 E C -0.621 175.984 176.600 0.008 0.000 1.011 355 E CA 0.316 56.721 56.400 0.010 0.000 0.912 355 E CB 0.678 30.380 29.700 0.003 0.000 0.953 355 E HN 0.460 nan 8.360 nan 0.000 0.494 356 V N 1.407 121.322 119.914 0.002 0.000 2.971 356 V HA 0.346 4.463 4.120 -0.004 0.000 0.309 356 V C -1.059 175.046 176.094 0.019 0.000 1.130 356 V CA -0.763 61.551 62.300 0.023 0.000 0.964 356 V CB 2.419 34.261 31.823 0.032 0.000 1.029 356 V HN 0.040 nan 8.190 nan 0.000 0.427 357 L N 2.450 123.689 121.223 0.027 0.000 2.325 357 L HA 0.546 4.883 4.340 -0.004 0.000 0.281 357 L C -0.683 176.181 176.870 -0.010 0.000 1.004 357 L CA -0.483 54.364 54.840 0.011 0.000 0.823 357 L CB 1.877 43.947 42.059 0.019 0.000 1.236 357 L HN 0.640 nan 8.230 nan 0.000 0.415 358 D N 2.300 122.681 120.400 -0.031 0.000 2.351 358 D HA 0.388 5.025 4.640 -0.004 0.000 0.251 358 D C -0.954 175.290 176.300 -0.094 0.000 1.137 358 D CA 0.028 53.989 54.000 -0.066 0.000 0.879 358 D CB 1.383 42.143 40.800 -0.068 0.000 1.181 358 D HN 0.101 nan 8.370 nan 0.000 0.448 359 V N 5.299 125.135 119.914 -0.130 0.000 2.483 359 V HA 0.403 4.520 4.120 -0.004 0.000 0.297 359 V C -0.202 175.707 176.094 -0.308 0.000 1.027 359 V CA -0.966 61.200 62.300 -0.225 0.000 0.855 359 V CB 1.436 33.153 31.823 -0.178 0.000 0.995 359 V HN 0.647 nan 8.190 nan 0.000 0.424 360 N N 3.483 121.938 118.700 -0.409 0.000 2.225 360 N HA 0.475 5.212 4.740 -0.004 0.000 0.298 360 N C -1.177 174.065 175.510 -0.447 0.000 1.076 360 N CA -0.470 52.393 53.050 -0.311 0.000 0.792 360 N CB 2.248 40.635 38.487 -0.167 0.000 1.498 360 N HN 0.417 nan 8.380 nan 0.000 0.474 361 F N 1.765 121.761 119.950 0.077 0.000 2.850 361 F HA 0.338 4.863 4.527 -0.004 0.000 0.306 361 F C 1.669 177.587 175.800 0.196 0.000 1.162 361 F CA 0.150 58.262 58.000 0.186 0.000 1.327 361 F CB 0.203 39.328 39.000 0.209 0.000 0.953 361 F HN 0.785 nan 8.300 nan 0.000 0.507 362 G N 1.253 110.101 108.800 0.080 0.000 2.652 362 G HA2 -0.368 3.589 3.960 -0.004 0.000 0.318 362 G HA3 -0.368 3.589 3.960 -0.004 0.000 0.318 362 G C 0.056 174.906 174.900 -0.083 0.000 1.295 362 G CA -0.029 44.941 45.100 -0.217 0.000 0.999 362 G HN 0.121 nan 8.290 nan 0.000 0.548 363 I N 2.401 122.869 120.570 -0.169 0.000 2.455 363 I HA 0.189 4.357 4.170 -0.004 0.000 0.303 363 I C 1.568 177.849 176.117 0.273 0.000 1.180 363 I CA 0.646 62.000 61.300 0.091 0.000 1.469 363 I CB 0.284 38.381 38.000 0.161 0.000 1.480 363 I HN 0.588 nan 8.210 nan 0.000 0.669 364 E N 2.459 122.772 120.200 0.188 0.000 2.187 364 E HA -0.297 4.050 4.350 -0.004 0.000 0.199 364 E C 2.124 178.803 176.600 0.131 0.000 1.004 364 E CA 1.702 58.207 56.400 0.174 0.000 0.813 364 E CB -0.050 29.721 29.700 0.118 0.000 0.736 364 E HN 0.825 nan 8.360 nan 0.000 0.468 365 S N 0.469 116.237 115.700 0.114 0.000 2.399 365 S HA -0.213 4.255 4.470 -0.004 0.000 0.231 365 S C 1.834 176.486 174.600 0.086 0.000 1.022 365 S CA 0.999 59.247 58.200 0.080 0.000 0.983 365 S CB -0.044 63.196 63.200 0.067 0.000 0.803 365 S HN 0.112 nan 8.310 nan 0.000 0.480 366 Q N 0.210 120.101 119.800 0.152 0.000 2.365 366 Q HA 0.459 4.796 4.340 -0.004 0.000 0.203 366 Q C -0.955 175.065 176.000 0.034 0.000 0.929 366 Q CA 0.131 55.996 55.803 0.104 0.000 0.948 366 Q CB 0.062 28.909 28.738 0.181 0.000 1.043 366 Q HN 0.562 nan 8.270 nan 0.000 0.505 367 I N 0.008 120.624 120.570 0.077 0.000 2.474 367 I HA 0.143 4.310 4.170 -0.004 0.000 0.294 367 I C -0.222 175.892 176.117 -0.005 0.000 1.005 367 I CA -1.173 60.152 61.300 0.041 0.000 1.113 367 I CB 1.613 39.705 38.000 0.154 0.000 1.289 367 I HN -0.125 nan 8.210 nan 0.000 0.436 368 D N 4.526 124.914 120.400 -0.021 0.000 2.383 368 D HA 0.000 4.638 4.640 -0.004 0.000 0.252 368 D C 1.083 177.374 176.300 -0.014 0.000 1.166 368 D CA 0.275 54.264 54.000 -0.019 0.000 0.879 368 D CB 1.670 42.455 40.800 -0.024 0.000 1.164 368 D HN 0.397 nan 8.370 nan 0.000 0.462 369 V N 6.053 125.936 119.914 -0.052 0.000 2.392 369 V HA -0.241 3.876 4.120 -0.004 0.000 0.249 369 V C 2.273 178.313 176.094 -0.089 0.000 1.059 369 V CA 1.739 63.983 62.300 -0.092 0.000 1.051 369 V CB -0.204 31.572 31.823 -0.079 0.000 0.658 369 V HN 0.555 nan 8.190 nan 0.000 0.455 370 R N -1.384 119.086 120.500 -0.051 0.000 2.115 370 R HA -0.169 4.169 4.340 -0.004 0.000 0.230 370 R C 2.240 178.519 176.300 -0.036 0.000 1.111 370 R CA 1.954 58.020 56.100 -0.058 0.000 0.976 370 R CB -0.598 29.670 30.300 -0.054 0.000 0.870 370 R HN 0.748 nan 8.270 nan 0.000 0.445 371 Y N 1.317 121.547 120.300 -0.118 0.000 2.114 371 Y HA -0.251 4.296 4.550 -0.004 0.000 0.284 371 Y C 2.213 178.057 175.900 -0.093 0.000 1.143 371 Y CA 1.377 59.429 58.100 -0.079 0.000 1.135 371 Y CB -0.126 38.300 38.460 -0.056 0.000 0.980 371 Y HN -0.248 nan 8.280 nan 0.000 0.499 372 V N 0.922 120.656 119.914 -0.301 0.000 2.282 372 V HA -0.353 3.765 4.120 -0.004 0.000 0.249 372 V C 2.099 178.035 176.094 -0.262 0.000 1.057 372 V CA 2.442 64.389 62.300 -0.588 0.000 1.032 372 V CB -0.690 30.691 31.823 -0.737 0.000 0.645 372 V HN 0.470 nan 8.190 nan 0.000 0.447 373 E N -0.381 119.714 120.200 -0.175 0.000 2.106 373 E HA -0.206 4.142 4.350 -0.004 0.000 0.192 373 E C 2.334 178.907 176.600 -0.045 0.000 0.984 373 E CA 1.056 57.403 56.400 -0.089 0.000 0.806 373 E CB -0.127 29.525 29.700 -0.080 0.000 0.750 373 E HN 0.560 nan 8.360 nan 0.000 0.458 374 K N 0.163 120.504 120.400 -0.099 0.000 2.097 374 K HA -0.132 4.186 4.320 -0.004 0.000 0.205 374 K C 1.961 178.612 176.600 0.085 0.000 1.050 374 K CA 0.835 57.098 56.287 -0.041 0.000 0.938 374 K CB -0.002 32.411 32.500 -0.145 0.000 0.718 374 K HN 0.036 nan 8.250 nan 0.000 0.442 375 I N 0.403 120.944 120.570 -0.047 0.000 2.286 375 I HA -0.210 3.957 4.170 -0.004 0.000 0.245 375 I C 2.126 178.316 176.117 0.120 0.000 1.104 375 I CA 1.009 62.317 61.300 0.013 0.000 1.397 375 I CB -0.440 37.533 38.000 -0.045 0.000 1.072 375 I HN -0.134 nan 8.210 nan 0.000 0.417 376 V N 0.084 120.082 119.914 0.138 0.000 2.332 376 V HA -0.312 3.806 4.120 -0.004 0.000 0.248 376 V C 2.452 178.637 176.094 0.151 0.000 1.055 376 V CA 1.818 64.227 62.300 0.182 0.000 1.038 376 V CB -0.704 31.220 31.823 0.169 0.000 0.651 376 V HN 0.498 nan 8.190 nan 0.000 0.450 377 Q N -0.822 119.073 119.800 0.159 0.000 2.083 377 Q HA -0.139 4.198 4.340 -0.004 0.000 0.198 377 Q C 2.369 178.551 176.000 0.303 0.000 0.969 377 Q CA 1.899 57.837 55.803 0.225 0.000 0.838 377 Q CB -0.294 28.604 28.738 0.267 0.000 0.900 377 Q HN 0.632 nan 8.270 nan 0.000 0.436 378 T N 1.886 116.587 114.554 0.245 0.000 2.643 378 T HA -0.110 4.238 4.350 -0.004 0.000 0.264 378 T C 1.972 176.780 174.700 0.181 0.000 1.045 378 T CA 0.924 63.142 62.100 0.196 0.000 1.155 378 T CB -0.345 68.615 68.868 0.155 0.000 0.863 378 T HN 0.157 nan 8.240 nan 0.000 0.420 379 L N 0.903 122.207 121.223 0.135 0.000 2.013 379 L HA -0.122 4.215 4.340 -0.004 0.000 0.212 379 L C -0.489 176.427 176.870 0.077 0.000 1.073 379 L CA 1.686 56.586 54.840 0.100 0.000 0.753 379 L CB -1.927 40.186 42.059 0.090 0.000 0.890 379 L HN 0.228 nan 8.230 nan 0.000 0.432 380 P HA -0.177 nan 4.420 nan 0.000 0.218 380 P C 1.113 178.333 177.300 -0.133 0.000 1.148 380 P CA 1.500 64.546 63.100 -0.090 0.000 0.822 380 P CB -0.009 31.519 31.700 -0.287 0.000 0.784 381 Y N -0.893 119.399 120.300 -0.013 0.000 2.231 381 Y HA -0.107 4.440 4.550 -0.004 0.000 0.294 381 Y C 2.343 178.240 175.900 -0.005 0.000 1.120 381 Y CA 0.958 59.052 58.100 -0.009 0.000 1.141 381 Y CB -1.162 37.288 38.460 -0.016 0.000 1.022 381 Y HN -0.200 nan 8.280 nan 0.000 0.523 382 V N -2.536 117.473 119.914 0.159 0.000 2.591 382 V HA -0.096 4.022 4.120 -0.004 0.000 0.249 382 V C 1.873 178.003 176.094 0.060 0.000 1.053 382 V CA 1.751 64.103 62.300 0.087 0.000 1.068 382 V CB -0.748 31.111 31.823 0.060 0.000 0.689 382 V HN 0.399 nan 8.190 nan 0.000 0.462 383 S N -0.726 115.008 115.700 0.056 0.000 2.524 383 S HA 0.064 4.531 4.470 -0.004 0.000 0.216 383 S C 1.246 175.866 174.600 0.032 0.000 0.987 383 S CA 0.557 58.782 58.200 0.042 0.000 0.909 383 S CB -0.437 62.789 63.200 0.042 0.000 0.781 383 S HN 0.621 nan 8.310 nan 0.000 0.521 384 N N 0.104 118.818 118.700 0.024 0.000 2.955 384 N HA -0.141 4.597 4.740 -0.004 0.000 0.230 384 N C 0.048 175.558 175.510 0.000 0.000 0.891 384 N CA 1.331 54.384 53.050 0.005 0.000 1.002 384 N CB -1.891 36.606 38.487 0.017 0.000 1.063 384 N HN 0.813 nan 8.380 nan 0.000 0.601 385 V N -2.796 117.129 119.914 0.017 0.000 2.850 385 V HA 0.840 4.957 4.120 -0.004 0.000 0.315 385 V C -2.355 173.777 176.094 0.064 0.000 1.064 385 V CA -1.935 60.385 62.300 0.034 0.000 0.979 385 V CB 2.023 33.869 31.823 0.039 0.000 1.039 385 V HN -0.217 nan 8.190 nan 0.000 0.452 386 P HA 0.415 nan 4.420 nan 0.000 0.272 386 P C -0.907 176.492 177.300 0.165 0.000 1.230 386 P CA -0.142 63.071 63.100 0.189 0.000 0.788 386 P CB 0.412 32.204 31.700 0.153 0.000 0.949 387 L N 0.369 121.716 121.223 0.207 0.000 2.333 387 L HA 0.539 4.877 4.340 -0.004 0.000 0.269 387 L C 0.384 177.217 176.870 -0.061 0.000 1.010 387 L CA -0.729 54.164 54.840 0.089 0.000 0.818 387 L CB 1.916 44.089 42.059 0.190 0.000 1.306 387 L HN 0.255 nan 8.230 nan 0.000 0.430 388 S N 2.669 118.336 115.700 -0.054 0.000 2.461 388 S HA 0.505 4.972 4.470 -0.004 0.000 0.322 388 S C -0.493 174.022 174.600 -0.142 0.000 1.063 388 S CA -0.671 57.469 58.200 -0.100 0.000 1.120 388 S CB 0.042 63.201 63.200 -0.069 0.000 0.968 388 S HN 0.460 nan 8.310 nan 0.000 0.467 389 L N 4.716 125.827 121.223 -0.187 0.000 2.363 389 L HA 0.303 4.641 4.340 -0.004 0.000 0.286 389 L C 0.363 176.988 176.870 -0.410 0.000 1.106 389 L CA -0.398 54.340 54.840 -0.171 0.000 0.859 389 L CB 0.250 42.300 42.059 -0.015 0.000 1.223 389 L HN 0.593 nan 8.230 nan 0.000 0.446 390 D N 5.687 125.925 120.400 -0.269 0.000 2.522 390 D HA 0.362 4.999 4.640 -0.004 0.000 0.218 390 D C -0.393 175.809 176.300 -0.165 0.000 1.149 390 D CA -0.029 53.794 54.000 -0.295 0.000 0.981 390 D CB 0.162 40.843 40.800 -0.198 0.000 1.041 390 D HN 0.292 nan 8.370 nan 0.000 0.518 391 I N 1.904 122.352 120.570 -0.204 0.000 2.608 391 I HA 0.195 4.363 4.170 -0.004 0.000 0.295 391 I C 1.177 177.368 176.117 0.123 0.000 1.049 391 I CA -0.714 60.625 61.300 0.065 0.000 1.063 391 I CB 2.551 40.687 38.000 0.226 0.000 1.248 391 I HN 0.103 nan 8.210 nan 0.000 0.424 392 Q N 2.995 122.861 119.800 0.111 0.000 2.159 392 Q HA 0.140 4.478 4.340 -0.004 0.000 0.194 392 Q C 0.207 176.271 176.000 0.106 0.000 0.968 392 Q CA 0.541 56.402 55.803 0.098 0.000 0.837 392 Q CB 0.376 29.141 28.738 0.044 0.000 0.920 392 Q HN 0.616 nan 8.270 nan 0.000 0.485 393 N N 0.126 118.875 118.700 0.082 0.000 2.447 393 N HA -0.043 4.694 4.740 -0.004 0.000 0.263 393 N C 0.598 176.136 175.510 0.046 0.000 1.226 393 N CA -0.268 52.814 53.050 0.052 0.000 0.906 393 N CB 1.415 39.924 38.487 0.036 0.000 1.060 393 N HN -0.012 nan 8.380 nan 0.000 0.468 394 V N 1.634 121.556 119.914 0.014 0.000 2.469 394 V HA -0.261 3.856 4.120 -0.004 0.000 0.251 394 V C 1.624 177.701 176.094 -0.030 0.000 1.064 394 V CA 1.735 64.022 62.300 -0.023 0.000 1.066 394 V CB -0.498 31.303 31.823 -0.038 0.000 0.667 394 V HN 0.734 nan 8.190 nan 0.000 0.461 395 D N -0.033 120.356 120.400 -0.018 0.000 2.078 395 D HA -0.158 4.480 4.640 -0.004 0.000 0.193 395 D C 2.120 178.398 176.300 -0.038 0.000 0.990 395 D CA 1.387 55.371 54.000 -0.027 0.000 0.827 395 D CB -0.202 40.586 40.800 -0.019 0.000 0.975 395 D HN 0.293 nan 8.370 nan 0.000 0.451 396 L N 0.023 121.233 121.223 -0.021 0.000 2.079 396 L HA -0.182 4.156 4.340 -0.004 0.000 0.210 396 L C 2.357 179.217 176.870 -0.017 0.000 1.081 396 L CA 1.326 56.148 54.840 -0.030 0.000 0.752 396 L CB -0.501 41.554 42.059 -0.008 0.000 0.896 396 L HN 0.193 nan 8.230 nan 0.000 0.433 397 T N -0.864 113.701 114.554 0.019 0.000 2.652 397 T HA -0.302 4.046 4.350 -0.004 0.000 0.267 397 T C 1.693 176.338 174.700 -0.093 0.000 1.039 397 T CA 1.927 64.042 62.100 0.025 0.000 1.153 397 T CB -0.124 68.716 68.868 -0.046 0.000 0.863 397 T HN 0.422 nan 8.240 nan 0.000 0.428 398 E N 0.430 120.557 120.200 -0.121 0.000 2.110 398 E HA -0.163 4.185 4.350 -0.004 0.000 0.193 398 E C 2.328 178.733 176.600 -0.326 0.000 0.988 398 E CA 1.010 57.295 56.400 -0.190 0.000 0.804 398 E CB 0.030 29.681 29.700 -0.081 0.000 0.745 398 E HN 0.327 nan 8.360 nan 0.000 0.458 399 R N -0.004 120.365 120.500 -0.218 0.000 2.092 399 R HA -0.014 4.324 4.340 -0.004 0.000 0.231 399 R C 2.282 178.433 176.300 -0.247 0.000 1.119 399 R CA 1.245 57.203 56.100 -0.237 0.000 0.970 399 R CB -0.245 29.963 30.300 -0.152 0.000 0.864 399 R HN 0.220 nan 8.270 nan 0.000 0.440 400 A N 0.663 123.390 122.820 -0.155 0.000 1.897 400 A HA -0.066 4.251 4.320 -0.004 0.000 0.215 400 A C 2.088 179.611 177.584 -0.103 0.000 1.181 400 A CA 0.963 52.958 52.037 -0.070 0.000 0.620 400 A CB -0.477 18.553 19.000 0.051 0.000 0.821 400 A HN 0.173 nan 8.150 nan 0.000 0.443 401 L N -0.013 121.101 121.223 -0.182 0.000 2.046 401 L HA -0.230 4.108 4.340 -0.004 0.000 0.208 401 L C 2.871 179.497 176.870 -0.406 0.000 1.077 401 L CA 1.870 56.582 54.840 -0.213 0.000 0.747 401 L CB -0.526 41.407 42.059 -0.211 0.000 0.896 401 L HN 0.558 nan 8.230 nan 0.000 0.432 402 R N 0.448 120.458 120.500 -0.816 0.000 2.148 402 R HA -0.027 4.310 4.340 -0.004 0.000 0.227 402 R C 1.827 177.373 176.300 -1.257 0.000 1.103 402 R CA 1.186 56.648 56.100 -1.063 0.000 0.983 402 R CB -0.434 29.124 30.300 -1.236 0.000 0.874 402 R HN 0.244 nan 8.270 nan 0.000 0.451 403 A N 0.473 122.810 122.820 -0.804 0.000 2.308 403 A HA 0.059 4.376 4.320 -0.004 0.000 0.217 403 A C -0.033 177.487 177.584 -0.107 0.000 1.216 403 A CA -0.508 51.231 52.037 -0.497 0.000 0.864 403 A CB -0.204 18.663 19.000 -0.223 0.000 0.902 403 A HN 0.427 nan 8.150 nan 0.000 0.499 404 Y N 2.406 122.606 120.300 -0.167 0.000 2.465 404 Y HA 0.302 4.849 4.550 -0.004 0.000 0.331 404 Y C -2.085 173.820 175.900 0.007 0.000 1.102 404 Y CA -2.164 55.911 58.100 -0.042 0.000 1.358 404 Y CB 0.902 39.334 38.460 -0.048 0.000 1.213 404 Y HN 0.101 nan 8.280 nan 0.000 0.525 405 P HA 0.269 nan 4.420 nan 0.000 0.237 405 P C 0.040 177.060 177.300 -0.467 0.000 1.788 405 P CA 0.821 63.673 63.100 -0.413 0.000 1.061 405 P CB -0.087 31.418 31.700 -0.325 0.000 1.967 406 G N 1.324 110.046 108.800 -0.131 0.000 2.302 406 G HA2 -0.014 3.943 3.960 -0.004 0.000 0.264 406 G HA3 -0.014 3.943 3.960 -0.004 0.000 0.264 406 G C -1.620 173.470 174.900 0.318 0.000 1.335 406 G CA -0.935 44.231 45.100 0.109 0.000 0.982 406 G HN 0.409 nan 8.290 nan 0.000 0.473 407 R N 0.854 121.505 120.500 0.252 0.000 2.239 407 R HA 0.589 4.926 4.340 -0.004 0.000 0.332 407 R C 0.706 176.996 176.300 -0.018 0.000 0.988 407 R CA 0.284 56.428 56.100 0.073 0.000 0.859 407 R CB 0.728 31.006 30.300 -0.037 0.000 1.148 407 R HN 0.920 nan 8.270 nan 0.000 0.482 408 S N 3.914 119.437 115.700 -0.295 0.000 2.707 408 S HA 0.392 4.860 4.470 -0.004 0.000 0.276 408 S C -0.066 174.382 174.600 -0.254 0.000 1.179 408 S CA -0.888 56.975 58.200 -0.561 0.000 0.992 408 S CB 1.223 63.728 63.200 -1.157 0.000 1.030 408 S HN 0.577 nan 8.310 nan 0.000 0.554 409 L N 1.536 122.641 121.223 -0.197 0.000 2.313 409 L HA 0.567 4.905 4.340 -0.004 0.000 0.283 409 L C -1.574 175.268 176.870 -0.046 0.000 1.013 409 L CA -0.863 53.932 54.840 -0.076 0.000 0.816 409 L CB 1.173 43.217 42.059 -0.026 0.000 1.236 409 L HN 0.846 nan 8.230 nan 0.000 0.419 410 F N 5.271 125.167 119.950 -0.091 0.000 2.405 410 F HA 0.315 4.839 4.527 -0.004 0.000 0.355 410 F C 0.459 176.229 175.800 -0.050 0.000 1.121 410 F CA -0.538 57.417 58.000 -0.074 0.000 1.112 410 F CB 0.771 39.735 39.000 -0.060 0.000 1.126 410 F HN 0.456 nan 8.300 nan 0.000 0.481 411 N N 4.594 122.832 118.700 -0.771 0.000 2.416 411 N HA 0.079 4.816 4.740 -0.004 0.000 0.265 411 N C -0.522 174.750 175.510 -0.396 0.000 1.195 411 N CA 0.896 53.659 53.050 -0.478 0.000 0.943 411 N CB 0.331 38.585 38.487 -0.388 0.000 1.115 411 N HN 0.826 nan 8.380 nan 0.000 0.481 412 S N 2.269 117.888 115.700 -0.135 0.000 3.336 412 S HA -0.079 4.389 4.470 -0.004 0.000 0.857 412 S C -1.072 173.578 174.600 0.083 0.000 1.137 412 S CA 0.332 58.513 58.200 -0.032 0.000 1.047 412 S CB -1.000 62.162 63.200 -0.064 0.000 0.728 412 S HN 1.013 nan 8.310 nan 0.000 0.266 413 A N 5.487 128.349 122.820 0.069 0.000 2.442 413 A HA 0.644 4.962 4.320 -0.004 0.000 0.284 413 A C -0.199 177.403 177.584 0.030 0.000 1.058 413 A CA -0.733 51.345 52.037 0.069 0.000 0.738 413 A CB 1.094 20.125 19.000 0.052 0.000 1.242 413 A HN 0.832 nan 8.150 nan 0.000 0.421 414 K N 0.532 120.943 120.400 0.019 0.000 2.187 414 K HA 0.345 4.662 4.320 -0.004 0.000 0.247 414 K C -0.005 176.618 176.600 0.038 0.000 1.019 414 K CA -0.360 55.932 56.287 0.008 0.000 0.893 414 K CB 0.765 33.259 32.500 -0.010 0.000 1.025 414 K HN 0.378 nan 8.250 nan 0.000 0.500 415 V N 2.597 122.552 119.914 0.070 0.000 2.242 415 V HA -0.001 4.116 4.120 -0.004 0.000 0.242 415 V C -0.128 176.042 176.094 0.127 0.000 1.240 415 V CA 0.449 62.835 62.300 0.143 0.000 1.211 415 V CB -0.962 31.047 31.823 0.310 0.000 1.338 415 V HN 0.659 nan 8.190 nan 0.000 0.499 416 D N 3.095 123.534 120.400 0.064 0.000 2.736 416 D HA 0.146 4.783 4.640 -0.004 0.000 0.243 416 D C 0.789 177.094 176.300 0.008 0.000 1.304 416 D CA -0.476 53.549 54.000 0.042 0.000 0.934 416 D CB 1.985 42.803 40.800 0.029 0.000 1.382 416 D HN 0.212 nan 8.370 nan 0.000 0.571 417 E N 2.356 122.562 120.200 0.010 0.000 2.068 417 E HA -0.271 4.077 4.350 -0.004 0.000 0.207 417 E C 1.290 177.866 176.600 -0.040 0.000 1.032 417 E CA 1.510 57.907 56.400 -0.006 0.000 0.839 417 E CB 0.128 29.835 29.700 0.012 0.000 0.758 417 E HN 0.730 nan 8.360 nan 0.000 0.457 418 E N 0.359 120.542 120.200 -0.030 0.000 2.038 418 E HA -0.230 4.117 4.350 -0.004 0.000 0.195 418 E C 2.164 178.723 176.600 -0.068 0.000 1.000 418 E CA 1.503 57.877 56.400 -0.044 0.000 0.803 418 E CB -0.093 29.591 29.700 -0.026 0.000 0.750 418 E HN 0.272 nan 8.360 nan 0.000 0.448 419 E N 0.210 120.379 120.200 -0.052 0.000 2.051 419 E HA -0.204 4.144 4.350 -0.004 0.000 0.192 419 E C 2.352 178.892 176.600 -0.101 0.000 0.991 419 E CA 0.930 57.295 56.400 -0.059 0.000 0.799 419 E CB -0.066 29.619 29.700 -0.024 0.000 0.748 419 E HN 0.294 nan 8.360 nan 0.000 0.449 420 L N 0.715 121.875 121.223 -0.106 0.000 1.976 420 L HA -0.202 4.136 4.340 -0.004 0.000 0.209 420 L C 2.767 179.463 176.870 -0.291 0.000 1.071 420 L CA 1.726 56.467 54.840 -0.165 0.000 0.746 420 L CB -0.440 41.544 42.059 -0.126 0.000 0.890 420 L HN 0.267 nan 8.230 nan 0.000 0.432 421 E N -0.143 119.866 120.200 -0.319 0.000 2.085 421 E HA -0.315 4.032 4.350 -0.004 0.000 0.194 421 E C 2.275 178.679 176.600 -0.327 0.000 0.994 421 E CA 1.685 57.813 56.400 -0.452 0.000 0.801 421 E CB -0.076 29.424 29.700 -0.335 0.000 0.743 421 E HN 0.342 nan 8.360 nan 0.000 0.453 422 M N 0.310 119.775 119.600 -0.224 0.000 2.086 422 M HA -0.203 4.275 4.480 -0.004 0.000 0.261 422 M C 1.895 178.054 176.300 -0.235 0.000 1.067 422 M CA 1.729 56.917 55.300 -0.186 0.000 1.116 422 M CB 0.105 32.627 32.600 -0.131 0.000 1.348 422 M HN -0.098 nan 8.290 nan 0.000 0.407 423 K N -0.322 119.918 120.400 -0.267 0.000 2.217 423 K HA -0.065 4.253 4.320 -0.004 0.000 0.202 423 K C 1.642 177.996 176.600 -0.411 0.000 1.051 423 K CA 0.836 56.917 56.287 -0.344 0.000 0.952 423 K CB -0.032 32.285 32.500 -0.305 0.000 0.736 423 K HN 0.235 nan 8.250 nan 0.000 0.453 424 I N 2.078 122.351 120.570 -0.495 0.000 2.202 424 I HA -0.259 3.909 4.170 -0.004 0.000 0.242 424 I C 1.653 177.440 176.117 -0.550 0.000 1.091 424 I CA 1.377 62.203 61.300 -0.789 0.000 1.368 424 I CB -0.612 36.864 38.000 -0.873 0.000 1.058 424 I HN 0.145 nan 8.210 nan 0.000 0.410 425 N N 0.224 118.703 118.700 -0.368 0.000 2.223 425 N HA -0.096 4.642 4.740 -0.004 0.000 0.185 425 N C 1.963 177.347 175.510 -0.210 0.000 1.016 425 N CA 1.044 53.950 53.050 -0.239 0.000 0.863 425 N CB -0.267 38.112 38.487 -0.179 0.000 0.983 425 N HN 0.332 nan 8.380 nan 0.000 0.429 426 L N 0.385 121.483 121.223 -0.208 0.000 2.109 426 L HA -0.025 4.312 4.340 -0.004 0.000 0.207 426 L C 2.141 178.966 176.870 -0.076 0.000 1.086 426 L CA 0.614 55.383 54.840 -0.118 0.000 0.760 426 L CB -0.242 41.742 42.059 -0.124 0.000 0.910 426 L HN 0.102 nan 8.230 nan 0.000 0.437 427 L N -0.599 120.545 121.223 -0.132 0.000 2.156 427 L HA -0.176 4.161 4.340 -0.004 0.000 0.208 427 L C 2.547 179.444 176.870 0.046 0.000 1.095 427 L CA 1.113 55.949 54.840 -0.007 0.000 0.770 427 L CB -0.372 41.733 42.059 0.078 0.000 0.914 427 L HN 0.206 nan 8.230 nan 0.000 0.439 428 K N 0.189 120.584 120.400 -0.009 0.000 2.097 428 K HA -0.209 4.109 4.320 -0.004 0.000 0.205 428 K C 2.145 178.692 176.600 -0.089 0.000 1.050 428 K CA 1.166 57.468 56.287 0.025 0.000 0.938 428 K CB -0.007 32.492 32.500 -0.003 0.000 0.718 428 K HN 0.177 nan 8.250 nan 0.000 0.442 429 K N -0.033 120.235 120.400 -0.220 0.000 2.076 429 K HA -0.106 4.211 4.320 -0.004 0.000 0.204 429 K C 1.143 177.464 176.600 -0.464 0.000 1.051 429 K CA 1.234 57.270 56.287 -0.420 0.000 0.949 429 K CB 0.151 32.228 32.500 -0.705 0.000 0.726 429 K HN 0.086 nan 8.250 nan 0.000 0.443 430 Y N -0.282 119.985 120.300 -0.054 0.000 2.444 430 Y HA 0.317 4.865 4.550 -0.004 0.000 0.249 430 Y C 0.690 176.542 175.900 -0.081 0.000 1.134 430 Y CA 0.176 58.236 58.100 -0.066 0.000 1.261 430 Y CB 1.036 39.444 38.460 -0.086 0.000 1.143 430 Y HN 0.253 nan 8.280 nan 0.000 0.523 431 G N -0.388 108.438 108.800 0.043 0.000 2.699 431 G HA2 0.404 4.361 3.960 -0.004 0.000 0.686 431 G HA3 0.404 4.361 3.960 -0.004 0.000 0.686 431 G C -0.162 174.742 174.900 0.007 0.000 1.301 431 G CA -0.348 44.748 45.100 -0.007 0.000 0.816 431 G HN 1.058 nan 8.290 nan 0.000 0.595 432 G N -1.467 107.310 108.800 -0.038 0.000 2.392 432 G HA2 0.610 4.567 3.960 -0.004 0.000 0.677 432 G HA3 0.610 4.567 3.960 -0.004 0.000 0.677 432 G C -0.096 174.775 174.900 -0.047 0.000 1.334 432 G CA 0.531 45.596 45.100 -0.057 0.000 0.961 432 G HN 2.846 nan 8.290 nan 0.000 0.616 433 T N -2.193 112.312 114.554 -0.081 0.000 2.949 433 T HA 0.831 5.178 4.350 -0.004 0.000 0.287 433 T C -0.573 174.193 174.700 0.110 0.000 1.034 433 T CA -0.676 61.385 62.100 -0.065 0.000 1.018 433 T CB 2.200 70.903 68.868 -0.274 0.000 1.135 433 T HN 1.793 nan 8.240 nan 0.000 0.532 434 L N 0.567 121.895 121.223 0.175 0.000 2.408 434 L HA 0.676 5.014 4.340 -0.004 0.000 0.268 434 L C -1.270 175.633 176.870 0.056 0.000 0.986 434 L CA -1.060 53.887 54.840 0.177 0.000 0.820 434 L CB 1.574 43.776 42.059 0.237 0.000 1.303 434 L HN 0.776 nan 8.230 nan 0.000 0.411 435 I N 5.173 125.762 120.570 0.031 0.000 2.325 435 I HA 0.327 4.494 4.170 -0.004 0.000 0.291 435 I C -0.656 175.431 176.117 -0.049 0.000 1.019 435 I CA -0.682 60.592 61.300 -0.043 0.000 1.302 435 I CB 1.500 39.475 38.000 -0.041 0.000 1.401 435 I HN 0.276 nan 8.210 nan 0.000 0.485 436 V N 7.580 127.412 119.914 -0.137 0.000 2.347 436 V HA 0.220 4.337 4.120 -0.004 0.000 0.280 436 V C -0.081 176.044 176.094 0.052 0.000 1.021 436 V CA -0.659 61.596 62.300 -0.075 0.000 0.847 436 V CB 1.504 33.199 31.823 -0.214 0.000 0.990 436 V HN 0.395 nan 8.190 nan 0.000 0.444 437 L N 6.662 127.914 121.223 0.047 0.000 2.290 437 L HA 0.395 4.732 4.340 -0.004 0.000 0.284 437 L C 0.201 177.096 176.870 0.042 0.000 1.078 437 L CA 0.192 55.057 54.840 0.041 0.000 0.815 437 L CB 0.797 42.848 42.059 -0.013 0.000 1.162 437 L HN 0.543 nan 8.230 nan 0.000 0.435 438 L N 8.014 129.271 121.223 0.057 0.000 2.376 438 L HA 0.224 4.562 4.340 -0.004 0.000 0.250 438 L C 0.078 176.728 176.870 -0.366 0.000 1.335 438 L CA 0.115 54.955 54.840 -0.001 0.000 1.214 438 L CB -0.998 41.133 42.059 0.120 0.000 1.395 438 L HN 0.808 nan 8.230 nan 0.000 0.424 439 M N -1.089 118.183 119.600 -0.545 0.000 2.956 439 M HA 0.752 5.229 4.480 -0.004 0.000 0.272 439 M C -0.557 175.456 176.300 -0.478 0.000 1.132 439 M CA -0.694 54.074 55.300 -0.887 0.000 0.805 439 M CB 1.720 34.069 32.600 -0.418 0.000 1.639 439 M HN 0.044 nan 8.290 nan 0.000 0.520 440 G N 0.358 108.988 108.800 -0.282 0.000 3.400 440 G HA2 0.297 4.254 3.960 -0.004 0.000 0.167 440 G HA3 0.297 4.254 3.960 -0.004 0.000 0.167 440 G C -1.332 173.589 174.900 0.035 0.000 1.196 440 G CA -0.523 44.593 45.100 0.027 0.000 1.174 440 G HN 0.819 nan 8.290 nan 0.000 0.681 441 K N 1.772 122.234 120.400 0.102 0.000 2.095 441 K HA 0.322 4.639 4.320 -0.004 0.000 0.258 441 K C -0.724 175.922 176.600 0.077 0.000 1.120 441 K CA 0.816 57.143 56.287 0.067 0.000 1.026 441 K CB -0.871 31.668 32.500 0.065 0.000 1.256 441 K HN 0.486 nan 8.250 nan 0.000 0.360 442 D N 0.090 120.508 120.400 0.030 0.000 10.523 442 D HA -0.177 4.461 4.640 -0.004 0.000 0.327 442 D C -1.499 174.789 176.300 -0.020 0.000 3.161 442 D CA 0.031 54.043 54.000 0.020 0.000 2.723 442 D CB 0.115 40.948 40.800 0.054 0.000 1.275 442 D HN 0.134 nan 8.370 nan 0.000 0.957 443 V N 2.162 122.062 119.914 -0.024 0.000 2.481 443 V HA 0.616 4.733 4.120 -0.004 0.000 0.286 443 V C -1.728 174.367 176.094 0.001 0.000 1.042 443 V CA -1.023 61.244 62.300 -0.054 0.000 0.928 443 V CB 1.285 33.081 31.823 -0.045 0.000 0.986 443 V HN 0.459 nan 8.190 nan 0.000 0.462 444 P HA 0.278 nan 4.420 nan 0.000 0.279 444 P C 0.168 177.501 177.300 0.056 0.000 1.239 444 P CA -0.543 62.612 63.100 0.092 0.000 0.789 444 P CB 0.536 32.315 31.700 0.132 0.000 0.933 445 K N 0.198 120.634 120.400 0.061 0.000 2.353 445 K HA 0.220 4.538 4.320 -0.004 0.000 0.195 445 K C 0.281 176.915 176.600 0.058 0.000 1.031 445 K CA -0.047 56.267 56.287 0.046 0.000 1.079 445 K CB 0.301 32.822 32.500 0.034 0.000 0.857 445 K HN 0.420 nan 8.250 nan 0.000 0.535 446 S N -0.659 115.083 115.700 0.071 0.000 2.740 446 S HA 0.322 4.790 4.470 -0.004 0.000 0.300 446 S C 0.253 174.932 174.600 0.131 0.000 1.147 446 S CA -0.962 57.291 58.200 0.090 0.000 0.871 446 S CB 0.595 63.828 63.200 0.056 0.000 1.173 446 S HN 0.111 nan 8.310 nan 0.000 0.510 447 F N 1.540 121.480 119.950 -0.017 0.000 2.206 447 F HA 0.141 4.666 4.527 -0.003 0.000 0.298 447 F C 2.189 177.939 175.800 -0.083 0.000 1.090 447 F CA 1.886 59.856 58.000 -0.050 0.000 1.323 447 F CB -0.645 38.314 39.000 -0.069 0.000 1.028 447 F HN 0.805 nan 8.300 nan 0.000 0.492 448 E N 0.976 120.997 120.200 -0.299 0.000 2.038 448 E HA -0.238 4.110 4.350 -0.004 0.000 0.195 448 E C 2.000 178.438 176.600 -0.271 0.000 1.000 448 E CA 2.288 58.443 56.400 -0.407 0.000 0.803 448 E CB -0.521 29.058 29.700 -0.202 0.000 0.750 448 E HN 0.624 nan 8.360 nan 0.000 0.448 449 E N -0.224 119.915 120.200 -0.102 0.000 2.106 449 E HA -0.128 4.220 4.350 -0.004 0.000 0.192 449 E C 2.379 179.051 176.600 0.120 0.000 0.984 449 E CA 0.825 57.222 56.400 -0.005 0.000 0.806 449 E CB -0.129 29.624 29.700 0.089 0.000 0.750 449 E HN 0.189 nan 8.360 nan 0.000 0.458 450 R N 0.972 121.536 120.500 0.107 0.000 2.096 450 R HA -0.117 4.221 4.340 -0.004 0.000 0.235 450 R C 2.382 178.747 176.300 0.110 0.000 1.127 450 R CA 1.179 57.385 56.100 0.177 0.000 0.968 450 R CB -0.158 30.233 30.300 0.150 0.000 0.861 450 R HN 0.021 nan 8.270 nan 0.000 0.440 451 K N 1.319 121.634 120.400 -0.142 0.000 2.097 451 K HA -0.186 4.131 4.320 -0.004 0.000 0.206 451 K C 1.635 178.220 176.600 -0.025 0.000 1.049 451 K CA 1.577 57.738 56.287 -0.211 0.000 0.933 451 K CB 0.109 32.167 32.500 -0.738 0.000 0.717 451 K HN 0.203 nan 8.250 nan 0.000 0.442 452 E N -0.553 119.587 120.200 -0.099 0.000 2.077 452 E HA -0.205 4.142 4.350 -0.004 0.000 0.193 452 E C 1.937 178.481 176.600 -0.093 0.000 0.989 452 E CA 1.500 57.823 56.400 -0.128 0.000 0.800 452 E CB -0.179 29.384 29.700 -0.228 0.000 0.746 452 E HN 0.405 nan 8.360 nan 0.000 0.452 453 Y N -0.376 119.933 120.300 0.014 0.000 2.224 453 Y HA -0.238 4.309 4.550 -0.004 0.000 0.289 453 Y C 2.142 178.085 175.900 0.073 0.000 1.146 453 Y CA 1.226 59.352 58.100 0.044 0.000 1.182 453 Y CB -0.200 38.298 38.460 0.063 0.000 0.983 453 Y HN 0.101 nan 8.280 nan 0.000 0.524 454 F N 1.198 121.190 119.950 0.070 0.000 2.102 454 F HA -0.191 4.334 4.527 -0.004 0.000 0.298 454 F C 2.040 177.781 175.800 -0.099 0.000 1.105 454 F CA 1.809 59.742 58.000 -0.110 0.000 1.239 454 F CB -0.465 38.426 39.000 -0.180 0.000 0.991 454 F HN 0.025 nan 8.300 nan 0.000 0.474 455 E N 0.157 120.295 120.200 -0.103 0.000 2.110 455 E HA -0.251 4.097 4.350 -0.004 0.000 0.193 455 E C 2.190 178.689 176.600 -0.168 0.000 0.988 455 E CA 1.274 57.556 56.400 -0.196 0.000 0.804 455 E CB -0.269 29.413 29.700 -0.030 0.000 0.745 455 E HN 0.420 nan 8.360 nan 0.000 0.458 456 K N 0.871 121.216 120.400 -0.092 0.000 2.057 456 K HA -0.108 4.209 4.320 -0.004 0.000 0.206 456 K C 2.157 178.738 176.600 -0.031 0.000 1.050 456 K CA 1.044 57.297 56.287 -0.057 0.000 0.935 456 K CB -0.063 32.408 32.500 -0.047 0.000 0.715 456 K HN 0.063 nan 8.250 nan 0.000 0.439 457 A N 1.578 124.393 122.820 -0.010 0.000 1.902 457 A HA -0.130 4.187 4.320 -0.004 0.000 0.217 457 A C 2.122 179.698 177.584 -0.013 0.000 1.181 457 A CA 1.224 53.292 52.037 0.053 0.000 0.623 457 A CB -0.639 18.497 19.000 0.227 0.000 0.818 457 A HN 0.327 nan 8.150 nan 0.000 0.443 458 L N -0.717 120.383 121.223 -0.204 0.000 2.079 458 L HA -0.229 4.108 4.340 -0.004 0.000 0.210 458 L C 2.657 179.488 176.870 -0.065 0.000 1.081 458 L CA 2.007 56.725 54.840 -0.205 0.000 0.752 458 L CB -0.438 41.354 42.059 -0.445 0.000 0.896 458 L HN 0.532 nan 8.230 nan 0.000 0.433 459 K N 0.540 120.900 120.400 -0.065 0.000 2.002 459 K HA -0.216 4.102 4.320 -0.004 0.000 0.209 459 K C 2.039 178.655 176.600 0.028 0.000 1.048 459 K CA 1.540 57.815 56.287 -0.020 0.000 0.930 459 K CB -0.033 32.450 32.500 -0.029 0.000 0.714 459 K HN 0.023 nan 8.250 nan 0.000 0.438 460 I N 1.637 122.238 120.570 0.052 0.000 2.179 460 I HA -0.258 3.909 4.170 -0.004 0.000 0.242 460 I C 2.150 178.393 176.117 0.210 0.000 1.088 460 I CA 1.287 62.665 61.300 0.129 0.000 1.357 460 I CB -0.482 37.575 38.000 0.095 0.000 1.051 460 I HN 0.190 nan 8.210 nan 0.000 0.409 461 L N -0.222 121.088 121.223 0.145 0.000 2.046 461 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 461 L C 2.607 179.594 176.870 0.195 0.000 1.077 461 L CA 1.323 56.278 54.840 0.192 0.000 0.747 461 L CB -0.702 41.462 42.059 0.175 0.000 0.896 461 L HN 0.300 nan 8.230 nan 0.000 0.432 462 E N 1.490 121.763 120.200 0.122 0.000 2.058 462 E HA -0.253 4.094 4.350 -0.004 0.000 0.194 462 E C 2.157 178.787 176.600 0.050 0.000 0.997 462 E CA 1.795 58.247 56.400 0.087 0.000 0.801 462 E CB -0.033 29.697 29.700 0.049 0.000 0.746 462 E HN 0.573 nan 8.360 nan 0.000 0.450 463 R N -1.058 119.442 120.500 -0.000 0.000 2.316 463 R HA -0.033 4.305 4.340 -0.004 0.000 0.202 463 R C 0.893 177.034 176.300 -0.266 0.000 1.029 463 R CA 1.237 57.258 56.100 -0.131 0.000 1.018 463 R CB -0.464 29.719 30.300 -0.195 0.000 0.888 463 R HN 0.189 nan 8.270 nan 0.000 0.471 464 H N 0.258 119.351 119.070 0.039 0.000 2.592 464 H HA 0.118 4.671 4.556 -0.004 0.000 0.279 464 H C -0.691 174.702 175.328 0.108 0.000 1.089 464 H CA -0.158 55.913 56.048 0.038 0.000 1.150 464 H CB 0.453 30.206 29.762 -0.014 0.000 1.575 464 H HN 0.189 nan 8.280 nan 0.000 0.547 465 D N 0.231 120.734 120.400 0.171 0.000 2.890 465 D HA -0.279 4.359 4.640 -0.004 0.000 0.226 465 D C -0.406 176.051 176.300 0.261 0.000 1.207 465 D CA 0.585 54.681 54.000 0.160 0.000 0.764 465 D CB -1.376 39.483 40.800 0.100 0.000 0.948 465 D HN 0.530 nan 8.370 nan 0.000 0.404 466 F N -0.196 119.799 119.950 0.074 0.000 2.936 466 F HA 0.201 4.725 4.527 -0.004 0.000 0.334 466 F C 1.719 177.570 175.800 0.086 0.000 1.170 466 F CA 0.013 58.049 58.000 0.060 0.000 1.104 466 F CB 0.371 39.396 39.000 0.041 0.000 1.216 466 F HN 0.055 nan 8.300 nan 0.000 0.518 467 S N 0.367 116.182 115.700 0.191 0.000 2.442 467 S HA -0.171 4.296 4.470 -0.004 0.000 0.236 467 S C 1.355 176.102 174.600 0.245 0.000 1.007 467 S CA 1.646 59.993 58.200 0.245 0.000 0.965 467 S CB -0.279 63.085 63.200 0.274 0.000 0.773 467 S HN 0.606 nan 8.310 nan 0.000 0.504 468 D N 0.231 120.673 120.400 0.071 0.000 2.340 468 D HA 0.032 4.669 4.640 -0.004 0.000 0.217 468 D C 0.716 177.031 176.300 0.026 0.000 1.081 468 D CA -0.024 54.011 54.000 0.058 0.000 0.842 468 D CB -0.150 40.651 40.800 0.001 0.000 0.934 468 D HN 0.226 nan 8.370 nan 0.000 0.511 469 R N 0.427 120.835 120.500 -0.153 0.000 2.700 469 R HA 0.303 4.641 4.340 -0.004 0.000 0.399 469 R C -0.421 175.897 176.300 0.031 0.000 1.115 469 R CA -0.306 55.638 56.100 -0.260 0.000 1.058 469 R CB 1.457 31.134 30.300 -1.039 0.000 1.389 469 R HN 0.131 nan 8.270 nan 0.000 0.582 470 V N -2.639 117.381 119.914 0.176 0.000 2.962 470 V HA 0.695 4.813 4.120 -0.004 0.000 0.313 470 V C -0.427 175.545 176.094 -0.204 0.000 1.099 470 V CA -1.078 61.214 62.300 -0.013 0.000 0.971 470 V CB 2.601 34.281 31.823 -0.239 0.000 1.028 470 V HN 0.040 nan 8.190 nan 0.000 0.430 471 I N 2.463 122.853 120.570 -0.299 0.000 2.498 471 I HA 0.518 4.685 4.170 -0.004 0.000 0.290 471 I C -1.243 174.698 176.117 -0.293 0.000 1.032 471 I CA -0.264 60.860 61.300 -0.294 0.000 1.073 471 I CB 2.169 40.022 38.000 -0.245 0.000 1.251 471 I HN 0.547 nan 8.210 nan 0.000 0.426 472 F N 3.711 123.676 119.950 0.024 0.000 2.408 472 F HA 0.281 4.805 4.527 -0.005 0.000 0.344 472 F C 0.421 176.251 175.800 0.050 0.000 1.112 472 F CA -0.362 57.673 58.000 0.058 0.000 1.096 472 F CB 0.897 39.957 39.000 0.101 0.000 1.129 472 F HN 0.333 nan 8.300 nan 0.000 0.486 473 D N 5.896 126.430 120.400 0.223 0.000 2.460 473 D HA 0.235 4.872 4.640 -0.004 0.000 0.232 473 D C -1.726 174.666 176.300 0.152 0.000 1.079 473 D CA -2.574 51.512 54.000 0.144 0.000 0.864 473 D CB 1.647 42.489 40.800 0.070 0.000 1.048 473 D HN 0.143 nan 8.370 nan 0.000 0.523 474 P HA -0.020 nan 4.420 nan 0.000 0.218 474 P C 0.529 177.877 177.300 0.080 0.000 1.146 474 P CA 0.953 64.130 63.100 0.129 0.000 0.813 474 P CB 0.165 31.949 31.700 0.140 0.000 0.778 475 G N -0.509 108.324 108.800 0.055 0.000 2.894 475 G HA2 -0.089 3.869 3.960 -0.004 0.000 0.263 475 G HA3 -0.089 3.869 3.960 -0.004 0.000 0.263 475 G C -0.431 174.462 174.900 -0.012 0.000 1.013 475 G CA -0.584 44.517 45.100 0.002 0.000 1.226 475 G HN 0.197 nan 8.290 nan 0.000 0.563 476 V N 2.927 122.813 119.914 -0.046 0.000 2.614 476 V HA 0.546 4.664 4.120 -0.004 0.000 0.291 476 V C 1.174 177.197 176.094 -0.118 0.000 1.049 476 V CA -0.052 62.170 62.300 -0.129 0.000 1.038 476 V CB 1.304 32.964 31.823 -0.273 0.000 0.980 476 V HN 0.589 nan 8.190 nan 0.000 0.481 477 L N 5.932 127.089 121.223 -0.111 0.000 2.322 477 L HA 0.547 4.885 4.340 -0.004 0.000 0.269 477 L C -2.450 174.361 176.870 -0.099 0.000 1.012 477 L CA -2.116 52.672 54.840 -0.086 0.000 0.815 477 L CB 2.126 44.153 42.059 -0.054 0.000 1.295 477 L HN 0.406 nan 8.230 nan 0.000 0.438 478 P HA 0.090 nan 4.420 nan 0.000 0.268 478 P C 0.518 177.767 177.300 -0.084 0.000 1.205 478 P CA -0.144 62.912 63.100 -0.073 0.000 0.771 478 P CB 0.624 32.299 31.700 -0.041 0.000 0.858 479 L N 1.705 122.855 121.223 -0.121 0.000 2.549 479 L HA -0.018 4.320 4.340 -0.004 0.000 0.229 479 L C 1.932 178.743 176.870 -0.099 0.000 1.158 479 L CA 1.121 55.884 54.840 -0.128 0.000 0.842 479 L CB -0.589 41.330 42.059 -0.233 0.000 0.952 479 L HN 0.568 nan 8.230 nan 0.000 0.452 480 G N -1.309 107.442 108.800 -0.082 0.000 3.371 480 G HA2 0.320 4.278 3.960 -0.004 0.000 0.248 480 G HA3 0.320 4.278 3.960 -0.004 0.000 0.248 480 G C 0.742 175.620 174.900 -0.038 0.000 1.161 480 G CA 0.535 45.602 45.100 -0.055 0.000 0.796 480 G HN 0.325 nan 8.290 nan 0.000 0.539 481 A N 0.167 122.964 122.820 -0.039 0.000 2.592 481 A HA 0.507 4.825 4.320 -0.004 0.000 0.290 481 A C 0.645 178.215 177.584 -0.023 0.000 0.998 481 A CA -0.123 51.897 52.037 -0.029 0.000 0.983 481 A CB 0.202 19.183 19.000 -0.032 0.000 1.240 481 A HN 0.062 nan 8.150 nan 0.000 0.535 482 E N -0.804 119.382 120.200 -0.023 0.000 2.269 482 E HA -0.224 4.123 4.350 -0.004 0.000 0.223 482 E C 0.989 177.584 176.600 -0.008 0.000 1.244 482 E CA 0.901 57.294 56.400 -0.012 0.000 0.713 482 E CB -2.151 27.546 29.700 -0.005 0.000 1.178 482 E HN 0.771 nan 8.360 nan 0.000 0.370 483 G N 0.638 109.427 108.800 -0.019 0.000 2.807 483 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.207 483 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.207 483 G C 0.369 175.273 174.900 0.008 0.000 1.151 483 G CA 0.197 45.287 45.100 -0.016 0.000 0.800 483 G HN 0.392 nan 8.290 nan 0.000 0.523 484 K N -0.019 120.393 120.400 0.021 0.000 4.116 484 K HA -0.194 4.123 4.320 -0.004 0.000 0.277 484 K C -1.397 175.249 176.600 0.077 0.000 0.835 484 K CA 0.421 56.735 56.287 0.045 0.000 0.740 484 K CB -0.591 31.936 32.500 0.046 0.000 1.714 484 K HN 0.344 nan 8.250 nan 0.000 0.433 485 P HA -0.201 nan 4.420 nan 0.000 0.218 485 P C 1.255 178.700 177.300 0.241 0.000 1.146 485 P CA 0.946 64.181 63.100 0.225 0.000 0.813 485 P CB 0.137 32.015 31.700 0.297 0.000 0.778 486 V N 1.010 121.001 119.914 0.128 0.000 2.490 486 V HA -0.177 3.940 4.120 -0.004 0.000 0.250 486 V C 2.611 178.720 176.094 0.025 0.000 1.061 486 V CA 1.764 64.098 62.300 0.056 0.000 1.064 486 V CB -1.055 30.785 31.823 0.028 0.000 0.670 486 V HN 0.107 nan 8.190 nan 0.000 0.461 487 E N -0.038 120.199 120.200 0.062 0.000 2.204 487 E HA -0.112 4.235 4.350 -0.004 0.000 0.194 487 E C 2.232 178.884 176.600 0.088 0.000 0.989 487 E CA 0.924 57.369 56.400 0.075 0.000 0.824 487 E CB -0.246 29.526 29.700 0.119 0.000 0.756 487 E HN 0.512 nan 8.360 nan 0.000 0.477 488 V N 1.191 121.182 119.914 0.129 0.000 2.488 488 V HA -0.160 3.957 4.120 -0.004 0.000 0.246 488 V C 2.421 178.586 176.094 0.118 0.000 1.046 488 V CA 0.941 63.348 62.300 0.178 0.000 1.053 488 V CB -0.414 31.591 31.823 0.305 0.000 0.679 488 V HN 0.176 nan 8.190 nan 0.000 0.458 489 L N -0.372 120.876 121.223 0.041 0.000 2.056 489 L HA -0.171 4.167 4.340 -0.004 0.000 0.207 489 L C 2.591 179.374 176.870 -0.144 0.000 1.078 489 L CA 1.669 56.456 54.840 -0.089 0.000 0.749 489 L CB -0.622 41.349 42.059 -0.146 0.000 0.901 489 L HN 0.269 nan 8.230 nan 0.000 0.433 490 K N -0.407 119.844 120.400 -0.248 0.000 2.032 490 K HA -0.155 4.162 4.320 -0.004 0.000 0.209 490 K C 2.071 178.376 176.600 -0.492 0.000 1.048 490 K CA 1.962 57.918 56.287 -0.552 0.000 0.927 490 K CB -0.433 31.447 32.500 -1.032 0.000 0.712 490 K HN 0.268 nan 8.250 nan 0.000 0.441 491 T N 1.807 116.240 114.554 -0.201 0.000 2.720 491 T HA -0.130 4.218 4.350 -0.004 0.000 0.268 491 T C 1.926 176.673 174.700 0.078 0.000 1.037 491 T CA 1.252 63.440 62.100 0.146 0.000 1.144 491 T CB -0.249 68.751 68.868 0.220 0.000 0.864 491 T HN 0.143 nan 8.240 nan 0.000 0.444 492 I N 0.842 121.430 120.570 0.031 0.000 2.163 492 I HA -0.203 3.964 4.170 -0.004 0.000 0.243 492 I C 2.780 178.900 176.117 0.005 0.000 1.085 492 I CA 1.538 62.855 61.300 0.028 0.000 1.347 492 I CB -0.377 37.639 38.000 0.027 0.000 1.044 492 I HN 0.355 nan 8.210 nan 0.000 0.408 493 E N 0.864 121.050 120.200 -0.022 0.000 2.051 493 E HA -0.284 4.064 4.350 -0.004 0.000 0.192 493 E C 2.214 178.830 176.600 0.026 0.000 0.991 493 E CA 1.467 57.855 56.400 -0.020 0.000 0.799 493 E CB -0.166 29.497 29.700 -0.062 0.000 0.748 493 E HN 0.390 nan 8.360 nan 0.000 0.449 494 F N 0.735 120.629 119.950 -0.093 0.000 2.102 494 F HA -0.178 4.346 4.527 -0.005 0.000 0.298 494 F C 1.863 177.578 175.800 -0.142 0.000 1.105 494 F CA 1.262 59.237 58.000 -0.041 0.000 1.239 494 F CB -0.152 38.927 39.000 0.131 0.000 0.991 494 F HN 0.056 nan 8.300 nan 0.000 0.474 495 I N -0.044 120.410 120.570 -0.193 0.000 2.252 495 I HA -0.233 3.934 4.170 -0.004 0.000 0.245 495 I C 2.529 178.584 176.117 -0.104 0.000 1.102 495 I CA 1.364 62.415 61.300 -0.415 0.000 1.385 495 I CB -1.170 36.569 38.000 -0.435 0.000 1.064 495 I HN 0.030 nan 8.210 nan 0.000 0.414 496 S N 0.274 115.947 115.700 -0.045 0.000 2.368 496 S HA -0.186 4.282 4.470 -0.004 0.000 0.225 496 S C 2.174 176.754 174.600 -0.033 0.000 1.030 496 S CA 1.605 59.805 58.200 0.001 0.000 0.999 496 S CB -0.595 62.609 63.200 0.006 0.000 0.844 496 S HN 0.655 nan 8.310 nan 0.000 0.459 497 S N 1.304 116.957 115.700 -0.079 0.000 2.442 497 S HA -0.001 4.466 4.470 -0.004 0.000 0.236 497 S C 1.395 175.929 174.600 -0.110 0.000 1.007 497 S CA 0.736 58.881 58.200 -0.092 0.000 0.965 497 S CB -0.226 62.913 63.200 -0.103 0.000 0.773 497 S HN 0.222 nan 8.310 nan 0.000 0.504 498 K N 0.861 121.193 120.400 -0.114 0.000 2.444 498 K HA 0.267 4.584 4.320 -0.004 0.000 0.193 498 K C 1.377 177.940 176.600 -0.062 0.000 1.024 498 K CA 0.604 56.873 56.287 -0.030 0.000 1.077 498 K CB -0.307 32.262 32.500 0.115 0.000 0.833 498 K HN 0.614 nan 8.250 nan 0.000 0.517 499 G N 1.188 109.932 108.800 -0.093 0.000 2.141 499 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.231 499 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.231 499 G C -0.166 174.543 174.900 -0.319 0.000 0.984 499 G CA -0.364 44.604 45.100 -0.220 0.000 0.660 499 G HN 0.205 nan 8.290 nan 0.000 0.525 500 F N 1.062 121.038 119.950 0.044 0.000 2.425 500 F HA 0.530 5.054 4.527 -0.004 0.000 0.331 500 F C 0.862 176.672 175.800 0.016 0.000 1.085 500 F CA -1.143 56.908 58.000 0.086 0.000 1.028 500 F CB 0.919 40.126 39.000 0.345 0.000 1.177 500 F HN -0.114 nan 8.300 nan 0.000 0.487 501 N N 0.669 119.411 118.700 0.070 0.000 2.444 501 N HA 0.325 5.063 4.740 -0.004 0.000 0.255 501 N C -0.312 175.242 175.510 0.073 0.000 1.255 501 N CA 0.296 53.317 53.050 -0.047 0.000 0.933 501 N CB 1.224 39.480 38.487 -0.385 0.000 1.143 501 N HN 0.725 nan 8.380 nan 0.000 0.453 502 T N -3.103 111.497 114.554 0.077 0.000 2.864 502 T HA 0.635 4.983 4.350 -0.004 0.000 0.299 502 T C -0.256 174.502 174.700 0.098 0.000 1.166 502 T CA -0.785 61.387 62.100 0.121 0.000 1.007 502 T CB 2.218 71.170 68.868 0.139 0.000 1.219 502 T HN 0.388 nan 8.240 nan 0.000 0.506 503 T N -0.152 114.467 114.554 0.109 0.000 2.769 503 T HA 0.725 5.072 4.350 -0.004 0.000 0.306 503 T C -1.754 173.017 174.700 0.118 0.000 1.400 503 T CA -0.174 61.983 62.100 0.096 0.000 1.007 503 T CB 1.484 70.389 68.868 0.062 0.000 1.392 503 T HN 1.666 nan 8.240 nan 0.000 0.500 504 V N -0.716 119.269 119.914 0.118 0.000 3.120 504 V HA 0.920 5.038 4.120 -0.004 0.000 0.303 504 V C 0.182 176.315 176.094 0.064 0.000 1.238 504 V CA -0.617 61.748 62.300 0.109 0.000 1.008 504 V CB 1.693 33.628 31.823 0.186 0.000 1.064 504 V HN 1.169 nan 8.190 nan 0.000 0.434 505 G N 1.852 110.662 108.800 0.017 0.000 3.161 505 G HA2 0.373 4.331 3.960 -0.004 0.000 0.293 505 G HA3 0.373 4.331 3.960 -0.004 0.000 0.293 505 G C 0.600 175.496 174.900 -0.008 0.000 0.893 505 G CA -0.223 44.875 45.100 -0.003 0.000 1.756 505 G HN 0.913 nan 8.290 nan 0.000 0.549 506 L N 1.410 122.652 121.223 0.032 0.000 1.997 506 L HA -0.249 4.088 4.340 -0.004 0.000 0.227 506 L C 2.795 179.663 176.870 -0.003 0.000 1.087 506 L CA 2.223 57.079 54.840 0.026 0.000 0.797 506 L CB -0.357 41.764 42.059 0.103 0.000 0.902 506 L HN 0.439 nan 8.230 nan 0.000 0.441 507 S N -0.169 115.564 115.700 0.056 0.000 2.440 507 S HA -0.189 4.279 4.470 -0.004 0.000 0.240 507 S C 1.551 176.254 174.600 0.171 0.000 1.014 507 S CA 1.085 59.351 58.200 0.109 0.000 0.980 507 S CB -0.513 62.792 63.200 0.176 0.000 0.775 507 S HN 0.447 nan 8.310 nan 0.000 0.499 508 N N 1.577 120.324 118.700 0.078 0.000 2.443 508 N HA -0.018 4.719 4.740 -0.004 0.000 0.184 508 N C 1.483 176.985 175.510 -0.013 0.000 1.037 508 N CA 0.360 53.432 53.050 0.036 0.000 0.896 508 N CB -0.323 38.125 38.487 -0.065 0.000 0.959 508 N HN 0.356 nan 8.380 nan 0.000 0.442 509 L N 0.589 121.761 121.223 -0.086 0.000 2.156 509 L HA -0.014 4.324 4.340 -0.004 0.000 0.208 509 L C 1.119 177.925 176.870 -0.106 0.000 1.095 509 L CA 1.566 56.309 54.840 -0.162 0.000 0.770 509 L CB -0.564 41.309 42.059 -0.309 0.000 0.914 509 L HN 0.142 nan 8.230 nan 0.000 0.439 510 S N -2.731 112.946 115.700 -0.037 0.000 2.650 510 S HA 0.122 4.589 4.470 -0.004 0.000 0.240 510 S C 0.356 174.935 174.600 -0.034 0.000 1.007 510 S CA -0.518 57.644 58.200 -0.063 0.000 0.984 510 S CB -0.519 62.686 63.200 0.008 0.000 0.910 510 S HN 0.206 nan 8.310 nan 0.000 0.509 511 F N 3.145 123.049 119.950 -0.078 0.000 2.661 511 F HA 0.565 5.090 4.527 -0.004 0.000 0.356 511 F C 1.296 177.057 175.800 -0.064 0.000 1.244 511 F CA 0.069 58.033 58.000 -0.060 0.000 1.290 511 F CB -0.011 38.951 39.000 -0.063 0.000 1.677 511 F HN 0.448 nan 8.300 nan 0.000 0.649 512 G N 2.937 111.767 108.800 0.050 0.000 4.541 512 G HA2 0.185 4.143 3.960 -0.004 0.000 0.221 512 G HA3 0.185 4.143 3.960 -0.004 0.000 0.221 512 G C -0.874 174.009 174.900 -0.028 0.000 0.774 512 G CA 0.002 45.118 45.100 0.026 0.000 1.044 512 G HN 0.496 nan 8.290 nan 0.000 0.768 513 L N -2.640 118.552 121.223 -0.053 0.000 2.591 513 L HA 0.761 5.099 4.340 -0.004 0.000 0.257 513 L C -2.756 174.117 176.870 0.006 0.000 0.935 513 L CA -2.200 52.616 54.840 -0.041 0.000 0.873 513 L CB 1.464 43.457 42.059 -0.109 0.000 1.397 513 L HN -0.113 nan 8.230 nan 0.000 0.414 514 P HA 0.074 nan 4.420 nan 0.000 0.272 514 P C -0.589 176.831 177.300 0.200 0.000 1.254 514 P CA 0.360 63.512 63.100 0.086 0.000 0.795 514 P CB 0.333 32.076 31.700 0.072 0.000 1.022 515 D N -1.178 119.331 120.400 0.182 0.000 2.911 515 D HA -0.192 4.446 4.640 -0.004 0.000 0.227 515 D C 1.542 178.012 176.300 0.283 0.000 1.164 515 D CA 1.047 55.218 54.000 0.285 0.000 0.782 515 D CB -0.921 40.054 40.800 0.293 0.000 1.094 515 D HN 0.612 nan 8.370 nan 0.000 0.425 516 R N 0.027 120.638 120.500 0.184 0.000 2.139 516 R HA -0.150 4.187 4.340 -0.004 0.000 0.243 516 R C 2.032 178.364 176.300 0.053 0.000 1.145 516 R CA 1.833 58.035 56.100 0.169 0.000 0.976 516 R CB -0.596 29.700 30.300 -0.006 0.000 0.866 516 R HN 0.136 nan 8.270 nan 0.000 0.449 517 S N 0.416 116.035 115.700 -0.135 0.000 2.383 517 S HA -0.175 4.292 4.470 -0.004 0.000 0.229 517 S C 1.672 176.061 174.600 -0.351 0.000 1.030 517 S CA 1.073 59.090 58.200 -0.304 0.000 1.002 517 S CB -0.309 62.581 63.200 -0.517 0.000 0.829 517 S HN 0.610 nan 8.310 nan 0.000 0.467 518 Y N -0.610 119.662 120.300 -0.047 0.000 2.286 518 Y HA 0.055 4.602 4.550 -0.005 0.000 0.293 518 Y C 2.141 177.963 175.900 -0.130 0.000 1.124 518 Y CA 1.193 59.217 58.100 -0.128 0.000 1.178 518 Y CB -0.585 37.733 38.460 -0.237 0.000 1.010 518 Y HN 0.301 nan 8.280 nan 0.000 0.536 519 Y N 0.238 120.622 120.300 0.140 0.000 2.200 519 Y HA -0.222 4.326 4.550 -0.003 0.000 0.290 519 Y C 2.104 178.069 175.900 0.108 0.000 1.137 519 Y CA 1.114 59.281 58.100 0.112 0.000 1.163 519 Y CB -0.364 38.139 38.460 0.072 0.000 0.988 519 Y HN 0.108 nan 8.280 nan 0.000 0.518 520 N N -0.699 118.123 118.700 0.203 0.000 2.120 520 N HA -0.141 4.596 4.740 -0.004 0.000 0.188 520 N C 1.783 177.379 175.510 0.142 0.000 1.024 520 N CA 1.926 55.064 53.050 0.146 0.000 0.852 520 N CB -0.834 37.692 38.487 0.064 0.000 1.003 520 N HN 0.246 nan 8.380 nan 0.000 0.424 521 T N 0.698 115.296 114.554 0.074 0.000 2.708 521 T HA -0.048 4.300 4.350 -0.004 0.000 0.266 521 T C 1.963 176.705 174.700 0.069 0.000 1.037 521 T CA 1.432 63.559 62.100 0.046 0.000 1.146 521 T CB -0.473 68.400 68.868 0.009 0.000 0.865 521 T HN 0.332 nan 8.240 nan 0.000 0.435 522 A N 0.975 123.852 122.820 0.095 0.000 1.883 522 A HA -0.073 4.244 4.320 -0.004 0.000 0.217 522 A C 2.050 179.692 177.584 0.096 0.000 1.186 522 A CA 1.543 53.629 52.037 0.081 0.000 0.624 522 A CB -1.057 17.998 19.000 0.092 0.000 0.822 522 A HN 0.483 nan 8.150 nan 0.000 0.444 523 F N -0.093 119.890 119.950 0.055 0.000 2.102 523 F HA -0.132 4.393 4.527 -0.004 0.000 0.298 523 F C 1.917 177.735 175.800 0.029 0.000 1.105 523 F CA 1.720 59.751 58.000 0.052 0.000 1.239 523 F CB -0.229 38.815 39.000 0.073 0.000 0.991 523 F HN 0.218 nan 8.300 nan 0.000 0.474 524 L N -0.043 121.294 121.223 0.189 0.000 2.012 524 L HA -0.177 4.161 4.340 -0.004 0.000 0.210 524 L C 2.238 179.051 176.870 -0.096 0.000 1.073 524 L CA 1.691 56.575 54.840 0.073 0.000 0.748 524 L CB -1.036 41.065 42.059 0.070 0.000 0.891 524 L HN 0.069 nan 8.230 nan 0.000 0.431 525 V N -0.346 119.512 119.914 -0.092 0.000 2.287 525 V HA -0.327 3.790 4.120 -0.004 0.000 0.248 525 V C 2.585 178.590 176.094 -0.148 0.000 1.053 525 V CA 2.162 64.389 62.300 -0.122 0.000 1.027 525 V CB -0.587 31.188 31.823 -0.080 0.000 0.646 525 V HN 0.453 nan 8.190 nan 0.000 0.447 526 L N 0.258 121.373 121.223 -0.179 0.000 2.046 526 L HA -0.100 4.237 4.340 -0.004 0.000 0.208 526 L C 2.665 179.370 176.870 -0.275 0.000 1.077 526 L CA 1.800 56.506 54.840 -0.224 0.000 0.747 526 L CB -1.212 40.686 42.059 -0.269 0.000 0.896 526 L HN 0.470 nan 8.230 nan 0.000 0.432 527 G N 0.298 108.870 108.800 -0.380 0.000 2.446 527 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.217 527 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.217 527 G C 1.440 176.274 174.900 -0.110 0.000 1.168 527 G CA 0.772 45.700 45.100 -0.287 0.000 0.771 527 G HN 0.166 nan 8.290 nan 0.000 0.551 528 I N 2.105 122.615 120.570 -0.101 0.000 2.208 528 I HA -0.182 3.986 4.170 -0.004 0.000 0.245 528 I C 3.115 179.196 176.117 -0.060 0.000 1.097 528 I CA 1.652 62.910 61.300 -0.070 0.000 1.363 528 I CB -0.630 37.250 38.000 -0.199 0.000 1.051 528 I HN 0.338 nan 8.210 nan 0.000 0.413 529 S N -0.406 115.240 115.700 -0.090 0.000 2.469 529 S HA -0.167 4.301 4.470 -0.004 0.000 0.238 529 S C 1.839 176.403 174.600 -0.061 0.000 0.998 529 S CA 0.974 59.130 58.200 -0.072 0.000 0.957 529 S CB -0.224 62.926 63.200 -0.083 0.000 0.764 529 S HN 0.248 nan 8.310 nan 0.000 0.514 530 K N 0.461 120.820 120.400 -0.069 0.000 2.358 530 K HA 0.417 4.734 4.320 -0.004 0.000 0.197 530 K C 1.156 177.742 176.600 -0.024 0.000 1.025 530 K CA 0.489 56.742 56.287 -0.058 0.000 1.104 530 K CB 0.298 32.745 32.500 -0.089 0.000 0.855 530 K HN 0.512 nan 8.250 nan 0.000 0.531 531 G N 0.340 109.140 108.800 0.001 0.000 2.184 531 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.206 531 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.206 531 G C -0.346 174.601 174.900 0.078 0.000 0.995 531 G CA -0.177 44.943 45.100 0.033 0.000 0.651 531 G HN 0.176 nan 8.290 nan 0.000 0.511 532 L N 2.804 124.085 121.223 0.096 0.000 2.667 532 L HA 0.442 4.780 4.340 -0.004 0.000 0.278 532 L C 1.628 178.657 176.870 0.264 0.000 1.217 532 L CA 1.522 56.467 54.840 0.175 0.000 0.935 532 L CB 0.644 42.831 42.059 0.212 0.000 1.193 532 L HN 0.568 nan 8.230 nan 0.000 0.493 533 S N 1.382 117.180 115.700 0.164 0.000 2.535 533 S HA 0.291 4.759 4.470 -0.004 0.000 0.214 533 S C 0.483 174.909 174.600 -0.291 0.000 0.980 533 S CA 0.128 58.377 58.200 0.082 0.000 0.907 533 S CB -0.356 62.894 63.200 0.084 0.000 0.790 533 S HN 0.929 nan 8.310 nan 0.000 0.510 534 S N -0.458 115.006 115.700 -0.394 0.000 2.643 534 S HA 0.777 5.244 4.470 -0.004 0.000 0.266 534 S C -1.528 172.887 174.600 -0.308 0.000 1.130 534 S CA -0.469 57.197 58.200 -0.891 0.000 0.817 534 S CB 0.921 63.900 63.200 -0.367 0.000 1.107 534 S HN 1.396 nan 8.310 nan 0.000 0.471 535 A N 0.495 123.188 122.820 -0.212 0.000 2.577 535 A HA 0.664 4.982 4.320 -0.004 0.000 0.297 535 A C -1.329 176.286 177.584 0.051 0.000 1.060 535 A CA -0.745 51.337 52.037 0.075 0.000 0.697 535 A CB 0.790 19.974 19.000 0.306 0.000 1.281 535 A HN 0.961 nan 8.150 nan 0.000 0.402 536 I N 3.455 124.057 120.570 0.053 0.000 2.322 536 I HA 0.407 4.575 4.170 -0.004 0.000 0.292 536 I C 0.399 176.551 176.117 0.058 0.000 1.060 536 I CA 0.353 61.673 61.300 0.033 0.000 1.309 536 I CB 0.213 38.218 38.000 0.008 0.000 1.415 536 I HN 0.808 nan 8.210 nan 0.000 0.492 537 M N 4.314 123.952 119.600 0.064 0.000 2.716 537 M HA 0.516 4.993 4.480 -0.004 0.000 0.278 537 M C -1.024 175.308 176.300 0.053 0.000 1.281 537 M CA -1.003 54.342 55.300 0.074 0.000 0.814 537 M CB 1.836 34.505 32.600 0.115 0.000 1.719 537 M HN 0.170 nan 8.290 nan 0.000 0.457 538 N N 2.645 121.372 118.700 0.044 0.000 2.469 538 N HA 0.334 5.072 4.740 -0.004 0.000 0.239 538 N C -2.083 173.443 175.510 0.025 0.000 1.053 538 N CA -1.997 51.070 53.050 0.027 0.000 0.937 538 N CB 0.810 39.304 38.487 0.011 0.000 1.163 538 N HN 0.478 nan 8.380 nan 0.000 0.509 539 P HA -0.058 nan 4.420 nan 0.000 0.234 539 P C 0.888 178.198 177.300 0.016 0.000 1.167 539 P CA 0.329 63.447 63.100 0.030 0.000 0.763 539 P CB 0.553 32.273 31.700 0.034 0.000 0.835 540 L N -0.171 121.057 121.223 0.009 0.000 2.558 540 L HA 0.148 4.486 4.340 -0.004 0.000 0.225 540 L C 0.994 177.857 176.870 -0.011 0.000 1.128 540 L CA 0.780 55.621 54.840 0.002 0.000 0.868 540 L CB -1.045 41.016 42.059 0.003 0.000 1.006 540 L HN -0.090 nan 8.230 nan 0.000 0.454 541 D N 0.299 120.689 120.400 -0.017 0.000 2.402 541 D HA -0.041 4.596 4.640 -0.004 0.000 0.235 541 D C 1.173 177.452 176.300 -0.035 0.000 1.226 541 D CA 0.202 54.178 54.000 -0.040 0.000 0.918 541 D CB 0.773 41.541 40.800 -0.053 0.000 1.043 541 D HN 0.258 nan 8.370 nan 0.000 0.506 542 E N 1.655 121.835 120.200 -0.032 0.000 2.070 542 E HA -0.183 4.165 4.350 -0.004 0.000 0.197 542 E C 1.217 177.800 176.600 -0.029 0.000 1.004 542 E CA 1.322 57.709 56.400 -0.022 0.000 0.805 542 E CB 0.411 30.101 29.700 -0.016 0.000 0.744 542 E HN 0.480 nan 8.360 nan 0.000 0.451 543 T N 1.399 115.924 114.554 -0.049 0.000 2.652 543 T HA -0.204 4.144 4.350 -0.004 0.000 0.267 543 T C 1.825 176.496 174.700 -0.049 0.000 1.039 543 T CA 1.328 63.397 62.100 -0.052 0.000 1.153 543 T CB -0.313 68.489 68.868 -0.109 0.000 0.863 543 T HN 0.105 nan 8.240 nan 0.000 0.428 544 L N 0.524 121.710 121.223 -0.063 0.000 2.046 544 L HA -0.015 4.322 4.340 -0.004 0.000 0.208 544 L C 2.246 179.101 176.870 -0.024 0.000 1.077 544 L CA 1.690 56.505 54.840 -0.041 0.000 0.747 544 L CB -0.525 41.514 42.059 -0.033 0.000 0.896 544 L HN 0.154 nan 8.230 nan 0.000 0.432 545 M N -0.647 118.945 119.600 -0.014 0.000 2.132 545 M HA -0.176 4.301 4.480 -0.004 0.000 0.263 545 M C 2.244 178.537 176.300 -0.011 0.000 1.065 545 M CA 1.618 56.916 55.300 -0.002 0.000 1.122 545 M CB -0.965 31.640 32.600 0.009 0.000 1.365 545 M HN 0.264 nan 8.290 nan 0.000 0.411 546 K N -0.685 119.707 120.400 -0.014 0.000 2.097 546 K HA -0.066 4.252 4.320 -0.004 0.000 0.205 546 K C 1.945 178.532 176.600 -0.022 0.000 1.050 546 K CA 1.567 57.846 56.287 -0.013 0.000 0.938 546 K CB -0.206 32.289 32.500 -0.009 0.000 0.718 546 K HN 0.306 nan 8.250 nan 0.000 0.442 547 T N 2.263 116.801 114.554 -0.027 0.000 2.904 547 T HA -0.054 4.294 4.350 -0.004 0.000 0.267 547 T C 1.649 176.313 174.700 -0.061 0.000 1.059 547 T CA 0.527 62.606 62.100 -0.034 0.000 1.137 547 T CB -0.018 68.835 68.868 -0.025 0.000 0.879 547 T HN 0.161 nan 8.240 nan 0.000 0.467 548 L N 1.487 122.666 121.223 -0.073 0.000 2.017 548 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 548 L C 2.375 179.179 176.870 -0.110 0.000 1.073 548 L CA 1.834 56.595 54.840 -0.131 0.000 0.745 548 L CB -0.537 41.449 42.059 -0.123 0.000 0.894 548 L HN 0.241 nan 8.230 nan 0.000 0.432 549 N N 0.246 118.912 118.700 -0.057 0.000 2.166 549 N HA -0.155 4.583 4.740 -0.004 0.000 0.186 549 N C 1.769 177.257 175.510 -0.038 0.000 1.019 549 N CA 1.741 54.770 53.050 -0.035 0.000 0.856 549 N CB -0.097 38.382 38.487 -0.013 0.000 0.993 549 N HN 0.420 nan 8.380 nan 0.000 0.426 550 A N -0.708 122.088 122.820 -0.039 0.000 1.902 550 A HA -0.111 4.206 4.320 -0.004 0.000 0.217 550 A C 2.275 179.832 177.584 -0.046 0.000 1.181 550 A CA 2.075 54.091 52.037 -0.035 0.000 0.623 550 A CB -1.222 17.761 19.000 -0.030 0.000 0.818 550 A HN 0.423 nan 8.150 nan 0.000 0.443 551 T N 0.810 115.323 114.554 -0.067 0.000 2.684 551 T HA -0.129 4.218 4.350 -0.004 0.000 0.267 551 T C 1.814 176.469 174.700 -0.074 0.000 1.036 551 T CA 1.592 63.642 62.100 -0.082 0.000 1.148 551 T CB -0.471 68.322 68.868 -0.126 0.000 0.863 551 T HN 0.389 nan 8.240 nan 0.000 0.436 552 L N 0.812 121.988 121.223 -0.078 0.000 2.083 552 L HA -0.090 4.248 4.340 -0.004 0.000 0.209 552 L C 2.681 179.537 176.870 -0.024 0.000 1.083 552 L CA 0.870 55.682 54.840 -0.047 0.000 0.752 552 L CB -0.847 41.194 42.059 -0.029 0.000 0.899 552 L HN 0.157 nan 8.230 nan 0.000 0.433 553 V N 0.180 120.079 119.914 -0.024 0.000 2.358 553 V HA -0.260 3.857 4.120 -0.004 0.000 0.246 553 V C 2.309 178.393 176.094 -0.017 0.000 1.047 553 V CA 1.723 64.013 62.300 -0.016 0.000 1.035 553 V CB -0.313 31.501 31.823 -0.015 0.000 0.658 553 V HN 0.326 nan 8.190 nan 0.000 0.452 554 I N -0.352 120.204 120.570 -0.024 0.000 2.394 554 I HA -0.185 3.982 4.170 -0.004 0.000 0.251 554 I C 1.850 177.953 176.117 -0.022 0.000 1.136 554 I CA 1.494 62.780 61.300 -0.023 0.000 1.425 554 I CB -0.165 37.818 38.000 -0.029 0.000 1.079 554 I HN 0.251 nan 8.210 nan 0.000 0.425 555 L N 0.540 121.748 121.223 -0.025 0.000 2.611 555 L HA 0.105 4.442 4.340 -0.004 0.000 0.229 555 L C 0.032 176.897 176.870 -0.009 0.000 1.137 555 L CA 0.149 54.977 54.840 -0.020 0.000 0.901 555 L CB -0.472 41.570 42.059 -0.027 0.000 1.098 555 L HN 0.260 nan 8.230 nan 0.000 0.456 556 E N 0.231 120.427 120.200 -0.007 0.000 2.271 556 E HA -0.207 4.141 4.350 -0.004 0.000 0.223 556 E C 0.238 176.843 176.600 0.008 0.000 1.223 556 E CA 0.019 56.418 56.400 -0.001 0.000 0.704 556 E CB -0.781 28.918 29.700 -0.001 0.000 1.194 556 E HN 0.333 nan 8.360 nan 0.000 0.375 557 K N 0.105 120.511 120.400 0.012 0.000 2.402 557 K HA 0.144 4.462 4.320 -0.004 0.000 0.203 557 K C 0.669 177.286 176.600 0.029 0.000 1.077 557 K CA 0.872 57.177 56.287 0.030 0.000 1.051 557 K CB 0.795 33.322 32.500 0.044 0.000 0.907 557 K HN 0.532 nan 8.250 nan 0.000 0.554 558 K N -1.540 118.868 120.400 0.013 0.000 2.826 558 K HA 0.332 4.650 4.320 -0.004 0.000 0.292 558 K C -1.124 175.477 176.600 0.000 0.000 0.946 558 K CA -0.818 55.473 56.287 0.007 0.000 0.717 558 K CB 1.110 33.616 32.500 0.011 0.000 1.366 558 K HN -0.230 nan 8.250 nan 0.000 0.357 559 E N 0.000 120.199 120.200 -0.002 0.000 2.725 559 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 559 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 559 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 559 E HN 0.000 nan 8.360 nan 0.000 0.440