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 3dkh_1_B DATA FIRST_RESID 2 DATA SEQUENCE PTcNTPSNRA cWSDGFDINT DYEVSTPDTG VTQSYVFNLT EVDNWMGPDG DATA SEQUENCE VVKEKVMLIN GNIMGPNIVA NWGDTVEVTV INNLVTNGTS IHWHGIHQKD DATA SEQUENCE TNLHDGANGV TEcPIPPKGG QRTYRWRARQ YGTSWYHSHF SAQYGNGVVG DATA SEQUENCE TIQINGPASL PYDIDLGVFP ITDYYYRAAD DLVHFTQNNA PPFSDNVLIN DATA SEQUENCE GTAVNPNTGE GQYANVTLTP GKRHRLRILN TSTENHFQVS LVNHTMTVIA DATA SEQUENCE ADMVPVNAMT VDSLFLAVGQ RYDVVIDASR APDNYWFNVT FGGQAAcGGS DATA SEQUENCE LNPHPAAIFH YAGAPGGLPT DEGTPPVDHQ cLDTLDVRPV VPRSVPVNSF DATA SEQUENCE VKRPDNTLPV ALDLTGTPLF VWKVNGSDIN VDWGKPIIDY ILTGNTSYPV DATA SEQUENCE SDNIVQVDAV DQWTYWLIEN DPEGPFSLPH PMHLHGHDFL VLGRSPDVPA DATA SEQUENCE ASQQRFVFDP AVDLARLNGD NPPRRDTTML PAGGWLLLAF RTDNPGAWLF DATA SEQUENCE HCHIAWHVSG GLSVDFLERP ADLRQRISQE DEDDFNRVcD EWRAYWPTNP DATA SEQUENCE YPKIDSGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.963 177.300 -0.562 0.000 1.155 2 P CA 0.000 62.426 63.100 -1.123 0.000 0.800 2 P CB 0.000 31.318 31.700 -0.636 0.000 0.726 3 T N -1.762 112.501 114.554 -0.485 0.000 2.898 3 T HA -0.029 4.312 4.350 -0.016 0.000 0.241 3 T C 1.607 176.198 174.700 -0.182 0.000 1.024 3 T CA 1.297 63.242 62.100 -0.258 0.000 1.174 3 T CB -0.768 67.987 68.868 -0.189 0.000 0.873 3 T HN 0.394 nan 8.240 nan 0.000 0.422 4 c N 1.639 120.148 118.600 -0.151 0.000 2.559 4 c HA 0.408 4.969 4.570 -0.016 0.000 0.300 4 c C 0.826 174.892 174.090 -0.041 0.000 1.288 4 c CA -1.564 54.722 56.329 -0.071 0.000 1.699 4 c CB -2.308 40.187 42.510 -0.026 0.000 1.819 4 c HN 0.498 nan 8.230 nan 0.000 0.600 5 N N 2.799 121.456 118.700 -0.073 0.000 2.469 5 N HA 0.234 4.965 4.740 -0.016 0.000 0.239 5 N C -0.277 175.209 175.510 -0.040 0.000 1.053 5 N CA 0.472 53.524 53.050 0.004 0.000 0.937 5 N CB 0.899 39.451 38.487 0.108 0.000 1.163 5 N HN 0.739 nan 8.380 nan 0.000 0.509 6 T N 0.784 115.308 114.554 -0.050 0.000 2.930 6 T HA 0.410 4.750 4.350 -0.016 0.000 0.290 6 T C -2.093 172.537 174.700 -0.118 0.000 1.052 6 T CA -1.763 60.294 62.100 -0.072 0.000 1.017 6 T CB 2.023 70.859 68.868 -0.053 0.000 1.137 6 T HN 0.067 nan 8.240 nan 0.000 0.511 7 P HA -0.118 nan 4.420 nan 0.000 0.218 7 P C 1.715 178.937 177.300 -0.131 0.000 1.148 7 P CA 1.296 64.294 63.100 -0.169 0.000 0.822 7 P CB -0.011 31.624 31.700 -0.109 0.000 0.784 8 S N -2.791 112.861 115.700 -0.080 0.000 2.446 8 S HA 0.013 4.474 4.470 -0.016 0.000 0.225 8 S C 1.034 175.610 174.600 -0.039 0.000 1.016 8 S CA 0.423 58.594 58.200 -0.049 0.000 0.943 8 S CB -0.602 62.579 63.200 -0.032 0.000 0.786 8 S HN 0.015 nan 8.310 nan 0.000 0.508 9 N N 0.825 119.498 118.700 -0.046 0.000 2.716 9 N HA 0.348 5.079 4.740 -0.016 0.000 0.253 9 N C 0.163 175.661 175.510 -0.021 0.000 1.170 9 N CA -0.434 52.605 53.050 -0.019 0.000 0.807 9 N CB 0.667 39.153 38.487 -0.001 0.000 1.183 9 N HN -0.023 nan 8.380 nan 0.000 0.524 10 R N 1.057 121.534 120.500 -0.039 0.000 2.297 10 R HA 0.239 4.570 4.340 -0.016 0.000 0.197 10 R C 1.243 177.582 176.300 0.065 0.000 0.943 10 R CA 0.394 56.471 56.100 -0.037 0.000 1.038 10 R CB -0.088 30.117 30.300 -0.158 0.000 0.957 10 R HN 0.502 nan 8.270 nan 0.000 0.484 11 A N 0.369 123.232 122.820 0.072 0.000 2.014 11 A HA -0.068 4.243 4.320 -0.016 0.000 0.218 11 A C 1.233 178.901 177.584 0.140 0.000 1.163 11 A CA 0.473 52.570 52.037 0.100 0.000 0.652 11 A CB -0.170 18.880 19.000 0.084 0.000 0.808 11 A HN 0.320 nan 8.150 nan 0.000 0.449 12 c N -1.943 116.744 118.600 0.145 0.000 2.398 12 c HA 0.538 5.098 4.570 -0.016 0.000 0.364 12 c C 1.028 175.309 174.090 0.317 0.000 1.219 12 c CA -0.520 55.921 56.329 0.186 0.000 2.312 12 c CB 0.522 43.095 42.510 0.105 0.000 2.428 12 c HN 0.696 nan 8.230 nan 0.000 0.564 13 W N 1.690 123.046 121.300 0.093 0.000 4.977 13 W HA 0.259 4.910 4.660 -0.015 0.000 0.185 13 W C 0.262 176.836 176.519 0.092 0.000 1.003 13 W CA 0.626 58.035 57.345 0.106 0.000 1.997 13 W CB -0.390 29.190 29.460 0.200 0.000 0.712 13 W HN 0.807 nan 8.180 nan 0.000 1.014 14 S N -0.217 115.586 115.700 0.172 0.000 2.703 14 S HA 0.199 4.660 4.470 -0.016 0.000 0.273 14 S C -1.589 173.095 174.600 0.140 0.000 1.178 14 S CA -0.723 57.510 58.200 0.056 0.000 0.838 14 S CB 2.118 65.319 63.200 0.002 0.000 1.178 14 S HN 0.014 nan 8.310 nan 0.000 0.494 15 D N 0.236 120.688 120.400 0.087 0.000 2.382 15 D HA 0.458 5.089 4.640 -0.016 0.000 0.259 15 D C 1.432 177.707 176.300 -0.041 0.000 1.224 15 D CA 1.839 55.858 54.000 0.032 0.000 0.894 15 D CB -0.321 40.485 40.800 0.010 0.000 1.127 15 D HN 1.273 nan 8.370 nan 0.000 0.487 16 G N 3.021 111.724 108.800 -0.163 0.000 2.199 16 G HA2 -0.254 3.696 3.960 -0.016 0.000 0.254 16 G HA3 -0.254 3.696 3.960 -0.016 0.000 0.254 16 G C 0.055 174.495 174.900 -0.767 0.000 0.982 16 G CA -0.113 44.702 45.100 -0.476 0.000 0.632 16 G HN 0.446 nan 8.290 nan 0.000 0.529 17 F N 2.161 122.161 119.950 0.084 0.000 2.496 17 F HA 0.592 5.110 4.527 -0.016 0.000 0.341 17 F C 0.037 176.038 175.800 0.335 0.000 1.134 17 F CA -0.710 57.391 58.000 0.169 0.000 0.968 17 F CB 1.763 40.728 39.000 -0.060 0.000 1.205 17 F HN 0.252 nan 8.300 nan 0.000 0.436 18 D N 1.041 121.727 120.400 0.477 0.000 2.781 18 D HA 0.302 4.933 4.640 -0.016 0.000 0.295 18 D C 0.620 177.105 176.300 0.308 0.000 1.143 18 D CA -0.665 53.548 54.000 0.355 0.000 1.076 18 D CB 0.630 41.559 40.800 0.216 0.000 1.444 18 D HN 0.208 nan 8.370 nan 0.000 0.567 19 I N -0.149 120.540 120.570 0.198 0.000 2.614 19 I HA -0.038 4.122 4.170 -0.016 0.000 0.258 19 I C 0.665 176.925 176.117 0.240 0.000 1.189 19 I CA 1.075 62.490 61.300 0.190 0.000 1.462 19 I CB -0.543 37.548 38.000 0.151 0.000 1.092 19 I HN 0.282 nan 8.210 nan 0.000 0.442 20 N N -0.344 118.483 118.700 0.211 0.000 2.336 20 N HA 0.062 4.793 4.740 -0.016 0.000 0.189 20 N C 0.259 175.887 175.510 0.197 0.000 1.113 20 N CA 0.212 53.369 53.050 0.179 0.000 0.858 20 N CB -0.010 38.553 38.487 0.127 0.000 0.970 20 N HN 0.265 nan 8.380 nan 0.000 0.471 21 T N 1.392 116.119 114.554 0.289 0.000 2.901 21 T HA -0.028 4.313 4.350 -0.016 0.000 0.301 21 T C 0.146 175.048 174.700 0.337 0.000 1.012 21 T CA -0.058 62.239 62.100 0.328 0.000 1.135 21 T CB 1.227 70.409 68.868 0.523 0.000 0.936 21 T HN -0.015 nan 8.240 nan 0.000 0.539 22 D N 2.629 123.150 120.400 0.202 0.000 2.383 22 D HA 0.013 4.644 4.640 -0.016 0.000 0.245 22 D C 1.014 177.416 176.300 0.170 0.000 1.263 22 D CA -0.384 53.646 54.000 0.049 0.000 0.936 22 D CB 0.258 41.071 40.800 0.021 0.000 1.053 22 D HN 0.672 nan 8.370 nan 0.000 0.507 23 Y N 1.908 122.415 120.300 0.345 0.000 2.421 23 Y HA 0.027 4.568 4.550 -0.016 0.000 0.292 23 Y C 1.585 177.666 175.900 0.302 0.000 1.136 23 Y CA 0.533 58.898 58.100 0.443 0.000 1.255 23 Y CB -0.433 38.183 38.460 0.260 0.000 0.991 23 Y HN 0.291 nan 8.280 nan 0.000 0.552 24 E N 0.445 120.685 120.200 0.065 0.000 2.427 24 E HA -0.041 4.300 4.350 -0.016 0.000 0.196 24 E C 1.631 178.315 176.600 0.140 0.000 1.028 24 E CA 1.193 57.680 56.400 0.145 0.000 0.864 24 E CB 0.157 29.869 29.700 0.021 0.000 0.813 24 E HN 0.608 nan 8.360 nan 0.000 0.514 25 V N -4.323 115.677 119.914 0.143 0.000 3.497 25 V HA 0.272 4.382 4.120 -0.016 0.000 0.272 25 V C 0.473 176.673 176.094 0.176 0.000 1.474 25 V CA -0.454 61.924 62.300 0.130 0.000 1.025 25 V CB 1.424 33.295 31.823 0.081 0.000 0.820 25 V HN -0.086 nan 8.190 nan 0.000 0.437 26 S N 0.443 116.303 115.700 0.267 0.000 2.532 26 S HA 0.777 5.237 4.470 -0.016 0.000 0.299 26 S C -0.526 174.306 174.600 0.387 0.000 1.105 26 S CA -0.046 58.355 58.200 0.336 0.000 1.018 26 S CB 1.725 65.145 63.200 0.366 0.000 1.021 26 S HN 0.600 nan 8.310 nan 0.000 0.483 27 T N 5.595 120.250 114.554 0.169 0.000 2.921 27 T HA 0.486 4.827 4.350 -0.016 0.000 0.297 27 T C -2.916 171.417 174.700 -0.611 0.000 1.013 27 T CA -1.059 60.915 62.100 -0.210 0.000 0.990 27 T CB 1.726 70.588 68.868 -0.009 0.000 1.023 27 T HN 0.289 nan 8.240 nan 0.000 0.447 28 P HA 0.204 nan 4.420 nan 0.000 0.267 28 P C -0.661 176.365 177.300 -0.456 0.000 1.209 28 P CA -0.234 62.179 63.100 -1.144 0.000 0.763 28 P CB 0.332 31.313 31.700 -1.198 0.000 0.816 29 D N 1.835 122.085 120.400 -0.250 0.000 2.483 29 D HA 0.061 4.692 4.640 -0.016 0.000 0.220 29 D C 1.185 177.420 176.300 -0.108 0.000 1.173 29 D CA 0.101 54.026 54.000 -0.124 0.000 0.964 29 D CB 0.134 40.904 40.800 -0.050 0.000 1.046 29 D HN 0.280 nan 8.370 nan 0.000 0.517 30 T N -0.103 114.384 114.554 -0.112 0.000 2.983 30 T HA 0.179 4.520 4.350 -0.016 0.000 0.250 30 T C 1.768 176.430 174.700 -0.062 0.000 1.037 30 T CA 0.466 62.517 62.100 -0.081 0.000 1.142 30 T CB -0.153 68.676 68.868 -0.064 0.000 0.876 30 T HN 0.444 nan 8.240 nan 0.000 0.455 31 G N 0.909 109.671 108.800 -0.063 0.000 2.160 31 G HA2 -0.176 3.775 3.960 -0.016 0.000 0.251 31 G HA3 -0.176 3.775 3.960 -0.016 0.000 0.251 31 G C -0.014 174.849 174.900 -0.061 0.000 1.008 31 G CA 0.097 45.162 45.100 -0.057 0.000 0.724 31 G HN 0.788 nan 8.290 nan 0.000 0.514 32 V N 0.339 120.214 119.914 -0.065 0.000 2.547 32 V HA 0.761 4.871 4.120 -0.016 0.000 0.299 32 V C 0.454 176.492 176.094 -0.094 0.000 1.040 32 V CA -0.132 62.126 62.300 -0.069 0.000 0.913 32 V CB 1.984 33.776 31.823 -0.051 0.000 0.992 32 V HN 0.280 nan 8.190 nan 0.000 0.449 33 T N 4.278 118.765 114.554 -0.112 0.000 2.812 33 T HA 0.388 4.728 4.350 -0.016 0.000 0.282 33 T C -0.679 173.915 174.700 -0.178 0.000 0.990 33 T CA -0.529 61.478 62.100 -0.155 0.000 0.960 33 T CB 1.321 70.096 68.868 -0.155 0.000 0.948 33 T HN 0.524 nan 8.240 nan 0.000 0.438 34 Q N 2.333 122.005 119.800 -0.214 0.000 2.400 34 Q HA 0.432 4.763 4.340 -0.016 0.000 0.255 34 Q C -0.520 175.239 176.000 -0.403 0.000 1.008 34 Q CA -0.280 55.360 55.803 -0.271 0.000 0.841 34 Q CB 1.639 30.299 28.738 -0.129 0.000 1.220 34 Q HN 0.557 nan 8.270 nan 0.000 0.474 35 S N 2.746 118.151 115.700 -0.492 0.000 2.541 35 S HA 0.675 5.136 4.470 -0.016 0.000 0.283 35 S C -0.790 173.395 174.600 -0.692 0.000 1.196 35 S CA -0.316 57.615 58.200 -0.447 0.000 1.062 35 S CB 0.553 63.591 63.200 -0.270 0.000 1.009 35 S HN 0.343 nan 8.310 nan 0.000 0.502 36 Y N -0.027 120.199 120.300 -0.123 0.000 2.588 36 Y HA 0.601 5.142 4.550 -0.015 0.000 0.343 36 Y C -0.493 175.359 175.900 -0.079 0.000 1.065 36 Y CA -1.048 57.025 58.100 -0.046 0.000 1.038 36 Y CB 1.529 39.992 38.460 0.006 0.000 1.297 36 Y HN 0.310 nan 8.280 nan 0.000 0.467 37 V N 2.996 123.047 119.914 0.228 0.000 2.531 37 V HA 0.437 4.548 4.120 -0.016 0.000 0.301 37 V C -1.256 175.102 176.094 0.440 0.000 1.034 37 V CA -0.880 61.529 62.300 0.181 0.000 0.865 37 V CB 1.505 33.404 31.823 0.126 0.000 0.995 37 V HN 0.448 nan 8.190 nan 0.000 0.424 38 F N 3.298 123.313 119.950 0.109 0.000 2.427 38 F HA 0.534 5.051 4.527 -0.016 0.000 0.346 38 F C 0.364 176.206 175.800 0.070 0.000 1.120 38 F CA -1.603 56.450 58.000 0.088 0.000 1.033 38 F CB 1.593 40.636 39.000 0.071 0.000 1.126 38 F HN 0.439 nan 8.300 nan 0.000 0.462 39 N N 4.632 123.474 118.700 0.237 0.000 2.569 39 N HA 0.294 5.025 4.740 -0.016 0.000 0.254 39 N C -1.350 174.212 175.510 0.086 0.000 1.004 39 N CA -0.288 52.844 53.050 0.136 0.000 0.904 39 N CB 0.612 39.162 38.487 0.106 0.000 1.165 39 N HN 0.465 nan 8.380 nan 0.000 0.513 40 L N 3.071 124.339 121.223 0.075 0.000 2.325 40 L HA 0.335 4.666 4.340 -0.016 0.000 0.284 40 L C 0.497 177.375 176.870 0.013 0.000 1.089 40 L CA -0.267 54.593 54.840 0.032 0.000 0.836 40 L CB 0.154 42.228 42.059 0.026 0.000 1.184 40 L HN 0.487 nan 8.230 nan 0.000 0.444 41 T N -0.675 113.879 114.554 0.000 0.000 2.863 41 T HA 0.396 4.737 4.350 -0.016 0.000 0.285 41 T C -0.476 174.214 174.700 -0.017 0.000 1.009 41 T CA -0.897 61.203 62.100 0.000 0.000 0.989 41 T CB 2.575 71.451 68.868 0.013 0.000 1.004 41 T HN 0.500 nan 8.240 nan 0.000 0.455 42 E N 1.675 121.874 120.200 -0.002 0.000 2.130 42 E HA 0.510 4.850 4.350 -0.016 0.000 0.284 42 E C -1.144 175.462 176.600 0.010 0.000 1.018 42 E CA -0.722 55.678 56.400 0.001 0.000 0.817 42 E CB 0.753 30.469 29.700 0.027 0.000 1.078 42 E HN 0.547 nan 8.360 nan 0.000 0.396 43 V N 4.956 124.863 119.914 -0.012 0.000 2.409 43 V HA 0.256 4.367 4.120 -0.016 0.000 0.291 43 V C -0.404 175.731 176.094 0.068 0.000 1.020 43 V CA -0.980 61.339 62.300 0.032 0.000 0.848 43 V CB 1.656 33.492 31.823 0.022 0.000 0.990 43 V HN 0.678 nan 8.190 nan 0.000 0.430 44 D N 3.578 124.036 120.400 0.096 0.000 2.193 44 D HA 0.313 4.944 4.640 -0.016 0.000 0.249 44 D C 0.449 176.833 176.300 0.140 0.000 1.034 44 D CA -0.179 53.884 54.000 0.105 0.000 0.902 44 D CB 0.842 41.691 40.800 0.081 0.000 1.182 44 D HN 0.606 nan 8.370 nan 0.000 0.436 45 N N 1.055 119.840 118.700 0.141 0.000 2.714 45 N HA -0.240 4.491 4.740 -0.016 0.000 0.253 45 N C -0.832 174.790 175.510 0.187 0.000 1.024 45 N CA 0.339 53.469 53.050 0.133 0.000 0.726 45 N CB -1.003 37.531 38.487 0.078 0.000 0.908 45 N HN 0.532 nan 8.380 nan 0.000 0.542 46 W N 1.298 122.615 121.300 0.028 0.000 2.272 46 W HA 0.437 5.088 4.660 -0.015 0.000 0.318 46 W C 0.547 177.087 176.519 0.034 0.000 1.255 46 W CA -0.834 56.533 57.345 0.036 0.000 1.200 46 W CB 0.507 30.000 29.460 0.055 0.000 1.170 46 W HN 0.155 nan 8.180 nan 0.000 0.549 47 M N 6.733 126.031 119.600 -0.502 0.000 2.143 47 M HA 0.370 4.841 4.480 -0.016 0.000 0.348 47 M C 0.324 175.995 176.300 -1.049 0.000 1.375 47 M CA -0.118 54.848 55.300 -0.557 0.000 1.124 47 M CB -0.050 32.312 32.600 -0.396 0.000 1.669 47 M HN 0.504 nan 8.290 nan 0.000 0.469 48 G N 5.820 114.268 108.800 -0.587 0.000 2.599 48 G HA2 0.405 4.355 3.960 -0.016 0.000 0.264 48 G HA3 0.405 4.355 3.960 -0.016 0.000 0.264 48 G C -2.013 172.675 174.900 -0.354 0.000 1.200 48 G CA -1.196 43.632 45.100 -0.454 0.000 0.896 48 G HN 0.662 nan 8.290 nan 0.000 0.536 49 P HA -0.022 nan 4.420 nan 0.000 0.220 49 P C 0.981 178.183 177.300 -0.162 0.000 1.148 49 P CA 1.211 64.183 63.100 -0.214 0.000 0.803 49 P CB 0.247 31.813 31.700 -0.223 0.000 0.782 50 D N -1.961 118.375 120.400 -0.107 0.000 2.342 50 D HA 0.122 4.753 4.640 -0.016 0.000 0.221 50 D C 1.333 177.598 176.300 -0.058 0.000 1.101 50 D CA 0.261 54.228 54.000 -0.056 0.000 0.837 50 D CB -0.772 40.052 40.800 0.041 0.000 0.938 50 D HN 0.191 nan 8.370 nan 0.000 0.508 51 G N -0.417 108.323 108.800 -0.100 0.000 2.179 51 G HA2 -0.260 3.690 3.960 -0.016 0.000 0.260 51 G HA3 -0.260 3.690 3.960 -0.016 0.000 0.260 51 G C 0.124 174.947 174.900 -0.129 0.000 0.977 51 G CA 0.279 45.312 45.100 -0.111 0.000 0.641 51 G HN 0.384 nan 8.290 nan 0.000 0.533 52 V N 1.285 121.113 119.914 -0.144 0.000 2.439 52 V HA 0.557 4.668 4.120 -0.016 0.000 0.282 52 V C 0.834 176.807 176.094 -0.201 0.000 1.039 52 V CA -0.753 61.392 62.300 -0.259 0.000 0.913 52 V CB 1.858 33.319 31.823 -0.603 0.000 0.983 52 V HN 0.230 nan 8.190 nan 0.000 0.460 53 V N 5.654 125.460 119.914 -0.180 0.000 2.432 53 V HA 0.270 4.381 4.120 -0.016 0.000 0.271 53 V C 0.394 176.462 176.094 -0.044 0.000 1.046 53 V CA -0.564 61.685 62.300 -0.085 0.000 0.945 53 V CB 0.912 32.697 31.823 -0.063 0.000 0.992 53 V HN 0.776 nan 8.190 nan 0.000 0.471 54 K N 3.347 123.804 120.400 0.096 0.000 2.172 54 K HA 0.257 4.568 4.320 -0.016 0.000 0.276 54 K C 1.121 177.803 176.600 0.137 0.000 1.013 54 K CA -0.423 55.948 56.287 0.140 0.000 0.913 54 K CB 1.712 34.376 32.500 0.273 0.000 1.055 54 K HN 0.754 nan 8.250 nan 0.000 0.461 55 E N 2.672 122.926 120.200 0.089 0.000 2.049 55 E HA -0.201 4.140 4.350 -0.016 0.000 0.198 55 E C -0.154 176.500 176.600 0.089 0.000 1.007 55 E CA 1.626 58.071 56.400 0.075 0.000 0.809 55 E CB 0.349 30.079 29.700 0.051 0.000 0.749 55 E HN 0.340 nan 8.360 nan 0.000 0.450 56 K N -0.434 120.017 120.400 0.084 0.000 2.525 56 K HA 0.326 4.637 4.320 -0.016 0.000 0.254 56 K C -1.422 175.196 176.600 0.031 0.000 0.934 56 K CA -0.582 55.743 56.287 0.064 0.000 0.802 56 K CB 2.186 34.718 32.500 0.054 0.000 1.295 56 K HN 0.036 nan 8.250 nan 0.000 0.433 57 V N -0.046 119.850 119.914 -0.031 0.000 3.078 57 V HA 0.655 4.765 4.120 -0.016 0.000 0.311 57 V C -0.922 175.090 176.094 -0.137 0.000 1.138 57 V CA -1.117 61.099 62.300 -0.139 0.000 1.007 57 V CB 2.034 33.605 31.823 -0.421 0.000 1.045 57 V HN 0.806 nan 8.190 nan 0.000 0.432 58 M N 3.610 123.136 119.600 -0.124 0.000 2.125 58 M HA 0.671 5.141 4.480 -0.016 0.000 0.321 58 M C -1.322 174.905 176.300 -0.122 0.000 0.983 58 M CA -0.214 55.038 55.300 -0.080 0.000 0.934 58 M CB 1.775 34.369 32.600 -0.010 0.000 1.542 58 M HN 0.579 nan 8.290 nan 0.000 0.424 59 L N 4.027 125.171 121.223 -0.131 0.000 2.354 59 L HA 0.685 5.015 4.340 -0.016 0.000 0.269 59 L C -0.753 176.073 176.870 -0.072 0.000 1.005 59 L CA -0.957 53.801 54.840 -0.136 0.000 0.819 59 L CB 2.509 44.446 42.059 -0.204 0.000 1.311 59 L HN 0.651 nan 8.230 nan 0.000 0.423 60 I N 2.783 123.305 120.570 -0.080 0.000 2.304 60 I HA 0.234 4.394 4.170 -0.016 0.000 0.291 60 I C -0.159 175.929 176.117 -0.048 0.000 1.018 60 I CA -0.364 60.883 61.300 -0.089 0.000 1.260 60 I CB 0.812 38.662 38.000 -0.248 0.000 1.390 60 I HN 0.677 nan 8.210 nan 0.000 0.475 61 N N 4.960 123.667 118.700 0.013 0.000 2.735 61 N HA -0.201 4.530 4.740 -0.016 0.000 0.248 61 N C 0.975 176.514 175.510 0.048 0.000 1.083 61 N CA 1.278 54.358 53.050 0.049 0.000 0.703 61 N CB -1.369 37.161 38.487 0.072 0.000 1.005 61 N HN 1.131 nan 8.380 nan 0.000 0.550 62 G N -1.843 106.978 108.800 0.035 0.000 2.166 62 G HA2 -0.376 3.574 3.960 -0.016 0.000 0.260 62 G HA3 -0.376 3.574 3.960 -0.016 0.000 0.260 62 G C 0.120 175.078 174.900 0.096 0.000 0.986 62 G CA 0.710 45.845 45.100 0.059 0.000 0.683 62 G HN 0.584 nan 8.290 nan 0.000 0.527 63 N N -0.587 118.149 118.700 0.060 0.000 2.471 63 N HA 0.456 5.186 4.740 -0.016 0.000 0.288 63 N C 1.336 176.880 175.510 0.055 0.000 1.220 63 N CA -0.608 52.504 53.050 0.102 0.000 0.893 63 N CB 0.999 39.532 38.487 0.077 0.000 1.256 63 N HN -0.080 nan 8.380 nan 0.000 0.534 64 I N -0.040 120.619 120.570 0.149 0.000 2.335 64 I HA -0.065 4.095 4.170 -0.016 0.000 0.251 64 I C 0.177 176.297 176.117 0.005 0.000 1.129 64 I CA 1.589 62.955 61.300 0.111 0.000 1.402 64 I CB 0.175 38.328 38.000 0.256 0.000 1.069 64 I HN 0.473 nan 8.210 nan 0.000 0.424 65 M N -1.423 118.176 119.600 -0.002 0.000 2.631 65 M HA 0.399 4.870 4.480 -0.016 0.000 0.288 65 M C 0.264 176.528 176.300 -0.061 0.000 1.260 65 M CA -0.482 54.789 55.300 -0.048 0.000 0.842 65 M CB 2.032 34.596 32.600 -0.060 0.000 1.743 65 M HN -0.026 nan 8.290 nan 0.000 0.461 66 G N 0.775 109.511 108.800 -0.106 0.000 2.553 66 G HA2 0.535 4.486 3.960 -0.016 0.000 0.278 66 G HA3 0.535 4.486 3.960 -0.016 0.000 0.278 66 G C -2.845 172.049 174.900 -0.010 0.000 1.349 66 G CA -1.017 44.011 45.100 -0.121 0.000 1.037 66 G HN 0.331 nan 8.290 nan 0.000 0.508 67 P HA 0.090 nan 4.420 nan 0.000 0.269 67 P C -0.501 176.868 177.300 0.114 0.000 1.209 67 P CA -0.240 62.921 63.100 0.100 0.000 0.776 67 P CB 0.453 32.254 31.700 0.168 0.000 0.876 68 N N 2.878 121.626 118.700 0.081 0.000 2.415 68 N HA 0.144 4.875 4.740 -0.016 0.000 0.250 68 N C 0.007 175.534 175.510 0.029 0.000 1.127 68 N CA -0.017 53.081 53.050 0.079 0.000 0.945 68 N CB -0.026 38.504 38.487 0.073 0.000 1.196 68 N HN 0.366 nan 8.380 nan 0.000 0.499 69 I N 2.497 123.063 120.570 -0.007 0.000 2.581 69 I HA -0.008 4.153 4.170 -0.016 0.000 0.285 69 I C -0.026 176.141 176.117 0.084 0.000 1.129 69 I CA -0.029 61.164 61.300 -0.177 0.000 1.397 69 I CB 0.285 38.223 38.000 -0.103 0.000 1.399 69 I HN -0.010 nan 8.210 nan 0.000 0.537 70 V N 6.636 126.665 119.914 0.193 0.000 2.444 70 V HA 0.830 4.940 4.120 -0.016 0.000 0.294 70 V C 0.113 176.326 176.094 0.199 0.000 1.022 70 V CA -0.397 62.017 62.300 0.189 0.000 0.850 70 V CB 1.309 33.236 31.823 0.174 0.000 0.992 70 V HN 0.878 nan 8.190 nan 0.000 0.426 71 A N 4.494 127.406 122.820 0.153 0.000 2.583 71 A HA 0.847 5.158 4.320 -0.016 0.000 0.289 71 A C -1.100 176.577 177.584 0.153 0.000 1.151 71 A CA -0.815 51.296 52.037 0.122 0.000 0.695 71 A CB 1.725 20.763 19.000 0.064 0.000 1.290 71 A HN 0.623 nan 8.150 nan 0.000 0.419 72 N N -0.645 118.158 118.700 0.172 0.000 2.483 72 N HA 0.317 5.048 4.740 -0.016 0.000 0.285 72 N C -1.090 174.580 175.510 0.268 0.000 1.210 72 N CA -0.286 52.929 53.050 0.274 0.000 0.931 72 N CB 0.882 39.593 38.487 0.375 0.000 1.220 72 N HN 0.712 nan 8.380 nan 0.000 0.542 73 W N 1.148 122.464 121.300 0.028 0.000 2.489 73 W HA 0.316 4.966 4.660 -0.016 0.000 0.327 73 W C 1.058 177.566 176.519 -0.018 0.000 1.436 73 W CA 0.497 57.806 57.345 -0.060 0.000 1.315 73 W CB -0.923 28.342 29.460 -0.326 0.000 1.373 73 W HN 0.815 nan 8.180 nan 0.000 0.557 74 G N 3.483 112.337 108.800 0.091 0.000 2.201 74 G HA2 -0.254 3.697 3.960 -0.016 0.000 0.212 74 G HA3 -0.254 3.697 3.960 -0.016 0.000 0.212 74 G C 0.129 175.004 174.900 -0.042 0.000 0.994 74 G CA -0.068 44.964 45.100 -0.113 0.000 0.644 74 G HN 0.496 nan 8.290 nan 0.000 0.508 75 D N 0.857 121.266 120.400 0.014 0.000 2.377 75 D HA 0.573 5.203 4.640 -0.016 0.000 0.245 75 D C 0.475 176.729 176.300 -0.077 0.000 1.196 75 D CA 0.660 54.642 54.000 -0.030 0.000 0.962 75 D CB 0.766 41.558 40.800 -0.013 0.000 1.127 75 D HN 0.094 nan 8.370 nan 0.000 0.471 76 T N 0.093 114.558 114.554 -0.148 0.000 2.792 76 T HA 0.438 4.778 4.350 -0.016 0.000 0.280 76 T C -0.313 174.142 174.700 -0.409 0.000 0.990 76 T CA -0.689 61.265 62.100 -0.244 0.000 0.960 76 T CB 1.244 69.996 68.868 -0.195 0.000 0.939 76 T HN -0.030 nan 8.240 nan 0.000 0.439 77 V N 3.412 122.864 119.914 -0.771 0.000 2.370 77 V HA 0.427 4.537 4.120 -0.016 0.000 0.279 77 V C 0.189 175.695 176.094 -0.980 0.000 1.029 77 V CA -0.668 61.051 62.300 -0.969 0.000 0.870 77 V CB 1.247 32.156 31.823 -1.524 0.000 0.984 77 V HN 0.861 nan 8.190 nan 0.000 0.451 78 E N 3.660 123.524 120.200 -0.559 0.000 2.158 78 E HA 0.709 5.050 4.350 -0.016 0.000 0.271 78 E C -1.676 174.747 176.600 -0.294 0.000 0.911 78 E CA -0.439 55.721 56.400 -0.400 0.000 0.767 78 E CB 2.048 31.587 29.700 -0.267 0.000 1.120 78 E HN 0.493 nan 8.360 nan 0.000 0.405 79 V N 3.477 123.246 119.914 -0.242 0.000 2.623 79 V HA 0.287 4.398 4.120 -0.016 0.000 0.304 79 V C -0.523 175.529 176.094 -0.070 0.000 1.054 79 V CA -0.812 61.351 62.300 -0.228 0.000 0.882 79 V CB 2.225 33.775 31.823 -0.456 0.000 1.002 79 V HN 0.731 nan 8.190 nan 0.000 0.424 80 T N 4.361 118.865 114.554 -0.084 0.000 2.733 80 T HA 0.452 4.793 4.350 -0.016 0.000 0.294 80 T C -0.182 174.534 174.700 0.026 0.000 0.956 80 T CA -0.250 61.855 62.100 0.007 0.000 0.987 80 T CB 1.132 70.004 68.868 0.006 0.000 0.920 80 T HN 0.363 nan 8.240 nan 0.000 0.470 81 V N 6.099 126.082 119.914 0.114 0.000 2.318 81 V HA 0.384 4.495 4.120 -0.016 0.000 0.271 81 V C 0.107 176.278 176.094 0.128 0.000 1.030 81 V CA -0.705 61.697 62.300 0.170 0.000 0.844 81 V CB 0.376 32.361 31.823 0.270 0.000 1.015 81 V HN 0.801 nan 8.190 nan 0.000 0.460 82 I N 4.266 124.909 120.570 0.121 0.000 2.304 82 I HA 0.331 4.492 4.170 -0.016 0.000 0.291 82 I C 0.221 176.374 176.117 0.059 0.000 1.018 82 I CA -0.297 61.047 61.300 0.074 0.000 1.260 82 I CB 1.133 39.172 38.000 0.066 0.000 1.390 82 I HN 0.449 nan 8.210 nan 0.000 0.475 83 N N 5.845 124.556 118.700 0.017 0.000 2.469 83 N HA 0.168 4.899 4.740 -0.016 0.000 0.239 83 N C -0.054 175.437 175.510 -0.031 0.000 1.053 83 N CA -0.003 53.035 53.050 -0.021 0.000 0.937 83 N CB 0.346 38.788 38.487 -0.074 0.000 1.163 83 N HN 0.393 nan 8.380 nan 0.000 0.509 84 N N 3.102 121.794 118.700 -0.014 0.000 2.273 84 N HA 0.164 4.895 4.740 -0.016 0.000 0.231 84 N C -0.243 175.257 175.510 -0.018 0.000 1.134 84 N CA -0.084 52.959 53.050 -0.012 0.000 0.856 84 N CB 0.413 38.906 38.487 0.010 0.000 1.068 84 N HN 0.474 nan 8.380 nan 0.000 0.510 85 L N -0.071 121.130 121.223 -0.037 0.000 2.472 85 L HA 0.162 4.492 4.340 -0.016 0.000 0.260 85 L C 1.878 178.733 176.870 -0.024 0.000 1.209 85 L CA -0.422 54.403 54.840 -0.027 0.000 0.817 85 L CB 0.729 42.761 42.059 -0.045 0.000 1.106 85 L HN -0.162 nan 8.230 nan 0.000 0.479 86 V N -0.011 119.914 119.914 0.019 0.000 2.239 86 V HA -0.197 3.913 4.120 -0.016 0.000 0.242 86 V C 2.033 178.156 176.094 0.048 0.000 1.038 86 V CA 2.442 64.765 62.300 0.038 0.000 1.002 86 V CB -0.733 31.135 31.823 0.075 0.000 0.641 86 V HN 1.099 nan 8.190 nan 0.000 0.449 87 T N -3.672 110.954 114.554 0.120 0.000 3.056 87 T HA 0.125 4.466 4.350 -0.016 0.000 0.243 87 T C 0.782 175.613 174.700 0.219 0.000 0.995 87 T CA -0.128 62.104 62.100 0.220 0.000 1.091 87 T CB -0.564 68.513 68.868 0.348 0.000 0.990 87 T HN 0.385 nan 8.240 nan 0.000 0.464 88 N N 1.766 120.562 118.700 0.160 0.000 2.407 88 N HA 0.361 5.092 4.740 -0.016 0.000 0.250 88 N C 0.375 175.609 175.510 -0.460 0.000 1.236 88 N CA 0.064 53.089 53.050 -0.042 0.000 0.879 88 N CB 0.539 38.990 38.487 -0.060 0.000 1.088 88 N HN 0.561 nan 8.380 nan 0.000 0.450 89 G N 0.010 108.059 108.800 -1.252 0.000 2.537 89 G HA2 0.469 4.420 3.960 -0.016 0.000 0.297 89 G HA3 0.469 4.420 3.960 -0.016 0.000 0.297 89 G C -0.368 173.647 174.900 -1.474 0.000 1.310 89 G CA -0.070 44.289 45.100 -1.234 0.000 1.027 89 G HN 0.461 nan 8.290 nan 0.000 0.505 90 T N -2.123 111.929 114.554 -0.837 0.000 2.693 90 T HA 0.643 4.984 4.350 -0.016 0.000 0.304 90 T C -1.098 173.484 174.700 -0.196 0.000 1.471 90 T CA 0.293 62.143 62.100 -0.416 0.000 0.993 90 T CB 1.192 69.922 68.868 -0.231 0.000 1.554 90 T HN 1.719 nan 8.240 nan 0.000 0.496 91 S N 0.832 116.512 115.700 -0.033 0.000 2.597 91 S HA 0.657 5.118 4.470 -0.016 0.000 0.274 91 S C -2.148 172.435 174.600 -0.029 0.000 1.132 91 S CA -0.964 57.282 58.200 0.076 0.000 0.835 91 S CB 0.969 64.224 63.200 0.092 0.000 1.092 91 S HN 0.666 nan 8.310 nan 0.000 0.457 92 I N 2.725 123.157 120.570 -0.230 0.000 2.410 92 I HA 0.383 4.544 4.170 -0.016 0.000 0.286 92 I C -0.468 175.007 176.117 -1.070 0.000 1.009 92 I CA -0.198 60.678 61.300 -0.706 0.000 1.111 92 I CB 1.142 38.533 38.000 -1.014 0.000 1.262 92 I HN 0.993 nan 8.210 nan 0.000 0.443 93 H N 6.235 124.742 119.070 -0.938 0.000 2.527 93 H HA 0.346 4.893 4.556 -0.014 0.000 0.321 93 H C -1.320 173.405 175.328 -1.004 0.000 1.087 93 H CA -0.349 55.185 56.048 -0.856 0.000 1.337 93 H CB 0.700 30.103 29.762 -0.598 0.000 1.440 93 H HN 0.396 nan 8.280 nan 0.000 0.490 94 W N 5.483 126.210 121.300 -0.955 0.000 2.175 94 W HA 0.193 4.845 4.660 -0.015 0.000 0.350 94 W C 0.000 175.951 176.519 -0.946 0.000 0.877 94 W CA -0.902 55.960 57.345 -0.805 0.000 1.544 94 W CB -0.463 28.519 29.460 -0.797 0.000 1.585 94 W HN 0.685 nan 8.180 nan 0.000 0.347 95 H N 1.469 119.949 119.070 -0.983 0.000 3.046 95 H HA 0.310 4.857 4.556 -0.016 0.000 0.303 95 H C 1.491 176.627 175.328 -0.320 0.000 1.002 95 H CA 1.526 57.188 56.048 -0.644 0.000 1.460 95 H CB 0.499 29.738 29.762 -0.871 0.000 1.493 95 H HN 0.782 nan 8.280 nan 0.000 0.559 96 G N 4.635 113.450 108.800 0.025 0.000 2.194 96 G HA2 -0.222 3.729 3.960 -0.016 0.000 0.236 96 G HA3 -0.222 3.729 3.960 -0.016 0.000 0.236 96 G C -0.174 174.619 174.900 -0.177 0.000 0.987 96 G CA 0.067 45.167 45.100 0.001 0.000 0.635 96 G HN 0.536 nan 8.290 nan 0.000 0.520 97 I N 1.848 122.263 120.570 -0.259 0.000 2.307 97 I HA 0.327 4.488 4.170 -0.016 0.000 0.289 97 I C 1.470 177.465 176.117 -0.203 0.000 1.021 97 I CA -0.728 60.342 61.300 -0.384 0.000 1.224 97 I CB 0.224 37.727 38.000 -0.827 0.000 1.376 97 I HN 0.200 nan 8.210 nan 0.000 0.470 98 H N 5.232 124.147 119.070 -0.258 0.000 2.426 98 H HA -0.124 4.422 4.556 -0.016 0.000 0.298 98 H C 0.105 175.259 175.328 -0.289 0.000 1.107 98 H CA 0.482 56.345 56.048 -0.308 0.000 1.298 98 H CB 0.362 29.978 29.762 -0.243 0.000 1.377 98 H HN 0.483 nan 8.280 nan 0.000 0.519 99 Q N 0.480 120.278 119.800 -0.004 0.000 2.460 99 Q HA -0.167 4.163 4.340 -0.016 0.000 0.311 99 Q C -0.259 175.845 176.000 0.174 0.000 1.396 99 Q CA 0.372 56.248 55.803 0.122 0.000 0.838 99 Q CB -1.385 27.535 28.738 0.302 0.000 1.140 99 Q HN 0.348 nan 8.270 nan 0.000 0.415 100 K N 2.147 122.611 120.400 0.106 0.000 2.395 100 K HA -0.021 4.289 4.320 -0.016 0.000 0.283 100 K C 0.243 176.929 176.600 0.144 0.000 1.068 100 K CA 0.760 57.105 56.287 0.097 0.000 1.039 100 K CB 0.127 32.680 32.500 0.089 0.000 0.924 100 K HN 0.246 nan 8.250 nan 0.000 0.468 101 D N 2.257 122.761 120.400 0.173 0.000 3.059 101 D HA -0.177 4.454 4.640 -0.016 0.000 0.220 101 D C -0.504 175.902 176.300 0.178 0.000 1.169 101 D CA 1.728 55.825 54.000 0.162 0.000 0.902 101 D CB -1.308 39.560 40.800 0.113 0.000 1.116 101 D HN 0.723 nan 8.370 nan 0.000 0.417 102 T N -2.853 111.845 114.554 0.241 0.000 3.448 102 T HA 0.175 4.515 4.350 -0.016 0.000 0.271 102 T C 0.932 175.824 174.700 0.322 0.000 1.002 102 T CA -0.268 62.011 62.100 0.298 0.000 0.995 102 T CB 0.306 69.361 68.868 0.311 0.000 1.153 102 T HN 0.164 nan 8.240 nan 0.000 0.510 103 N N 0.835 119.660 118.700 0.207 0.000 2.132 103 N HA -0.135 4.596 4.740 -0.016 0.000 0.191 103 N C 1.056 176.539 175.510 -0.045 0.000 1.015 103 N CA 1.103 54.142 53.050 -0.020 0.000 0.864 103 N CB -0.128 38.166 38.487 -0.322 0.000 1.006 103 N HN 0.354 nan 8.380 nan 0.000 0.430 104 L N 0.339 121.539 121.223 -0.038 0.000 2.622 104 L HA -0.031 4.299 4.340 -0.016 0.000 0.233 104 L C 1.275 178.084 176.870 -0.103 0.000 1.156 104 L CA 0.876 55.655 54.840 -0.102 0.000 0.866 104 L CB -0.368 41.581 42.059 -0.183 0.000 0.980 104 L HN 0.284 nan 8.230 nan 0.000 0.448 105 H N -2.446 116.759 119.070 0.225 0.000 2.594 105 H HA 0.110 4.656 4.556 -0.015 0.000 0.279 105 H C 1.020 176.698 175.328 0.583 0.000 1.042 105 H CA 0.094 56.393 56.048 0.419 0.000 1.177 105 H CB 0.482 30.484 29.762 0.400 0.000 1.524 105 H HN 0.256 nan 8.280 nan 0.000 0.537 106 D N 0.516 121.207 120.400 0.486 0.000 2.178 106 D HA -0.059 4.571 4.640 -0.016 0.000 0.202 106 D C 1.823 178.379 176.300 0.426 0.000 0.974 106 D CA 1.381 55.667 54.000 0.477 0.000 0.841 106 D CB 0.127 41.167 40.800 0.400 0.000 0.953 106 D HN 0.554 nan 8.370 nan 0.000 0.478 107 G N -0.840 108.182 108.800 0.369 0.000 2.143 107 G HA2 -0.199 3.752 3.960 -0.016 0.000 0.249 107 G HA3 -0.199 3.752 3.960 -0.016 0.000 0.249 107 G C 0.345 175.266 174.900 0.036 0.000 0.981 107 G CA 0.365 45.613 45.100 0.246 0.000 0.665 107 G HN 0.679 nan 8.290 nan 0.000 0.528 108 A N 0.580 123.359 122.820 -0.068 0.000 2.343 108 A HA 0.586 4.897 4.320 -0.016 0.000 0.305 108 A C 0.549 178.104 177.584 -0.048 0.000 1.308 108 A CA -0.432 51.442 52.037 -0.272 0.000 0.949 108 A CB 0.137 18.907 19.000 -0.383 0.000 1.148 108 A HN 0.328 nan 8.150 nan 0.000 0.545 109 N N 1.587 120.330 118.700 0.072 0.000 2.447 109 N HA 0.249 4.980 4.740 -0.016 0.000 0.263 109 N C 1.244 176.886 175.510 0.220 0.000 1.226 109 N CA 1.618 54.748 53.050 0.134 0.000 0.906 109 N CB 0.967 39.556 38.487 0.169 0.000 1.060 109 N HN 1.143 nan 8.380 nan 0.000 0.468 110 G N 0.323 109.248 108.800 0.208 0.000 2.148 110 G HA2 -0.255 3.696 3.960 -0.016 0.000 0.254 110 G HA3 -0.255 3.696 3.960 -0.016 0.000 0.254 110 G C 0.540 175.500 174.900 0.100 0.000 0.981 110 G CA 0.489 45.704 45.100 0.192 0.000 0.670 110 G HN 0.455 nan 8.290 nan 0.000 0.528 111 V N -0.517 119.433 119.914 0.060 0.000 3.449 111 V HA 0.201 4.312 4.120 -0.016 0.000 0.208 111 V C 2.386 178.479 176.094 -0.002 0.000 1.269 111 V CA 2.273 64.560 62.300 -0.021 0.000 1.301 111 V CB 0.059 31.804 31.823 -0.130 0.000 1.306 111 V HN 0.697 nan 8.190 nan 0.000 0.531 112 T N -0.720 113.835 114.554 0.001 0.000 3.014 112 T HA 0.287 4.628 4.350 -0.016 0.000 0.250 112 T C 0.320 175.158 174.700 0.231 0.000 1.060 112 T CA 0.563 62.674 62.100 0.018 0.000 1.040 112 T CB 0.037 68.877 68.868 -0.046 0.000 0.971 112 T HN 0.744 nan 8.240 nan 0.000 0.497 113 E N -0.998 119.340 120.200 0.230 0.000 2.429 113 E HA 0.536 4.876 4.350 -0.016 0.000 0.280 113 E C -1.609 174.964 176.600 -0.044 0.000 1.068 113 E CA -1.227 55.261 56.400 0.146 0.000 0.837 113 E CB 0.617 30.338 29.700 0.035 0.000 1.357 113 E HN 0.067 nan 8.360 nan 0.000 0.455 114 c N 1.277 119.724 118.600 -0.255 0.000 2.382 114 c HA 0.552 5.113 4.570 -0.016 0.000 0.363 114 c C -2.197 171.583 174.090 -0.517 0.000 1.213 114 c CA -1.161 54.962 56.329 -0.342 0.000 2.363 114 c CB 0.308 42.648 42.510 -0.283 0.000 2.397 114 c HN 0.611 nan 8.230 nan 0.000 0.573 115 P HA 0.193 nan 4.420 nan 0.000 0.271 115 P C -0.613 176.229 177.300 -0.764 0.000 1.216 115 P CA 0.186 62.666 63.100 -1.033 0.000 0.776 115 P CB 0.206 30.841 31.700 -1.774 0.000 0.881 116 I N 5.641 125.956 120.570 -0.425 0.000 2.587 116 I HA 0.068 4.228 4.170 -0.016 0.000 0.284 116 I C -1.566 174.462 176.117 -0.147 0.000 1.134 116 I CA -1.677 59.504 61.300 -0.199 0.000 1.410 116 I CB 0.073 38.003 38.000 -0.116 0.000 1.392 116 I HN 0.207 nan 8.210 nan 0.000 0.545 117 P HA 0.123 nan 4.420 nan 0.000 0.269 117 P C -2.526 174.688 177.300 -0.143 0.000 1.215 117 P CA -1.103 62.065 63.100 0.115 0.000 0.780 117 P CB 0.096 31.909 31.700 0.189 0.000 0.898 118 P HA 0.043 nan 4.420 nan 0.000 0.312 118 P C -0.345 176.833 177.300 -0.204 0.000 1.307 118 P CA -0.153 62.776 63.100 -0.286 0.000 0.738 118 P CB 0.122 31.605 31.700 -0.362 0.000 1.422 119 K N -1.453 118.871 120.400 -0.126 0.000 3.077 119 K HA -0.174 4.136 4.320 -0.016 0.000 0.264 119 K C 0.839 177.420 176.600 -0.032 0.000 1.008 119 K CA 0.639 56.892 56.287 -0.057 0.000 0.740 119 K CB -2.481 29.997 32.500 -0.036 0.000 1.273 119 K HN 0.981 nan 8.250 nan 0.000 0.477 120 G N -1.667 107.115 108.800 -0.030 0.000 2.163 120 G HA2 -0.189 3.761 3.960 -0.016 0.000 0.213 120 G HA3 -0.189 3.761 3.960 -0.016 0.000 0.213 120 G C 0.361 175.257 174.900 -0.007 0.000 0.991 120 G CA -0.284 44.810 45.100 -0.009 0.000 0.653 120 G HN 0.771 nan 8.290 nan 0.000 0.518 121 G N -0.092 108.694 108.800 -0.023 0.000 2.491 121 G HA2 0.608 4.559 3.960 -0.016 0.000 0.242 121 G HA3 0.608 4.559 3.960 -0.016 0.000 0.242 121 G C 0.071 174.968 174.900 -0.004 0.000 1.266 121 G CA 0.789 45.882 45.100 -0.012 0.000 0.844 121 G HN 1.233 nan 8.290 nan 0.000 0.571 122 Q N 0.046 119.846 119.800 0.000 0.000 2.501 122 Q HA 0.784 5.114 4.340 -0.016 0.000 0.288 122 Q C -1.028 174.965 176.000 -0.011 0.000 1.051 122 Q CA -1.281 54.526 55.803 0.008 0.000 0.788 122 Q CB 2.523 31.271 28.738 0.017 0.000 1.469 122 Q HN 0.498 nan 8.270 nan 0.000 0.416 123 R N 0.665 121.161 120.500 -0.006 0.000 2.604 123 R HA 0.379 4.710 4.340 -0.016 0.000 0.261 123 R C -1.727 174.556 176.300 -0.028 0.000 1.080 123 R CA -0.261 55.800 56.100 -0.065 0.000 0.917 123 R CB 2.678 32.880 30.300 -0.162 0.000 1.252 123 R HN 0.909 nan 8.270 nan 0.000 0.456 124 T N 4.168 118.695 114.554 -0.045 0.000 2.772 124 T HA 0.414 4.755 4.350 -0.016 0.000 0.288 124 T C -0.893 173.844 174.700 0.061 0.000 0.994 124 T CA -0.261 61.857 62.100 0.030 0.000 0.951 124 T CB 0.285 69.160 68.868 0.012 0.000 0.933 124 T HN 0.253 nan 8.240 nan 0.000 0.447 125 Y N 2.294 122.676 120.300 0.138 0.000 2.308 125 Y HA 0.556 5.096 4.550 -0.016 0.000 0.329 125 Y C 0.887 176.720 175.900 -0.113 0.000 1.111 125 Y CA -0.739 57.507 58.100 0.243 0.000 1.179 125 Y CB 0.993 39.697 38.460 0.408 0.000 1.201 125 Y HN 0.383 nan 8.280 nan 0.000 0.483 126 R N 5.286 125.674 120.500 -0.187 0.000 2.515 126 R HA 0.350 4.680 4.340 -0.016 0.000 0.291 126 R C -2.029 173.993 176.300 -0.462 0.000 1.046 126 R CA -0.568 55.283 56.100 -0.415 0.000 0.914 126 R CB 1.227 31.352 30.300 -0.290 0.000 1.191 126 R HN 0.907 nan 8.270 nan 0.000 0.435 127 W N 2.865 123.918 121.300 -0.412 0.000 3.107 127 W HA 0.504 5.156 4.660 -0.015 0.000 0.331 127 W C -1.400 174.995 176.519 -0.206 0.000 1.204 127 W CA -1.210 55.946 57.345 -0.314 0.000 1.184 127 W CB 0.680 29.950 29.460 -0.316 0.000 1.421 127 W HN 0.404 nan 8.180 nan 0.000 0.544 128 R N 1.672 122.306 120.500 0.223 0.000 2.349 128 R HA 0.545 4.876 4.340 -0.016 0.000 0.299 128 R C -0.082 176.411 176.300 0.322 0.000 1.027 128 R CA -0.107 56.087 56.100 0.157 0.000 0.958 128 R CB 1.329 31.688 30.300 0.098 0.000 1.047 128 R HN 0.562 nan 8.270 nan 0.000 0.468 129 A N 5.273 128.248 122.820 0.258 0.000 3.004 129 A HA 0.207 4.518 4.320 -0.016 0.000 0.286 129 A C 0.217 177.977 177.584 0.294 0.000 1.632 129 A CA -0.366 51.863 52.037 0.320 0.000 1.339 129 A CB -0.244 18.916 19.000 0.267 0.000 1.136 129 A HN 0.884 nan 8.150 nan 0.000 0.577 130 R N 0.227 120.872 120.500 0.242 0.000 2.313 130 R HA 0.083 4.413 4.340 -0.016 0.000 0.199 130 R C 0.261 176.733 176.300 0.287 0.000 0.958 130 R CA 0.405 56.690 56.100 0.308 0.000 1.047 130 R CB 0.213 30.650 30.300 0.228 0.000 0.955 130 R HN 0.771 nan 8.270 nan 0.000 0.481 131 Q N 0.265 120.089 119.800 0.040 0.000 2.359 131 Q HA 0.250 4.580 4.340 -0.016 0.000 0.274 131 Q C -1.728 174.037 176.000 -0.392 0.000 1.074 131 Q CA -1.035 54.540 55.803 -0.380 0.000 0.810 131 Q CB 1.866 30.271 28.738 -0.554 0.000 1.342 131 Q HN 0.113 nan 8.270 nan 0.000 0.427 132 Y N 0.610 120.457 120.300 -0.755 0.000 2.409 132 Y HA 0.959 5.500 4.550 -0.015 0.000 0.339 132 Y C 0.363 175.973 175.900 -0.484 0.000 1.033 132 Y CA -0.028 57.705 58.100 -0.613 0.000 1.094 132 Y CB 1.655 39.591 38.460 -0.873 0.000 1.210 132 Y HN 0.751 nan 8.280 nan 0.000 0.456 133 G N 0.873 109.547 108.800 -0.209 0.000 2.288 133 G HA2 0.295 4.246 3.960 -0.016 0.000 0.227 133 G HA3 0.295 4.246 3.960 -0.016 0.000 0.227 133 G C -1.429 173.408 174.900 -0.104 0.000 1.339 133 G CA -0.529 44.456 45.100 -0.192 0.000 1.057 133 G HN 0.752 nan 8.290 nan 0.000 0.470 134 T N 0.671 115.163 114.554 -0.104 0.000 2.807 134 T HA 0.828 5.169 4.350 -0.016 0.000 0.279 134 T C -0.247 174.428 174.700 -0.042 0.000 0.993 134 T CA 0.001 62.071 62.100 -0.051 0.000 0.970 134 T CB 1.604 70.441 68.868 -0.053 0.000 0.950 134 T HN 0.770 nan 8.240 nan 0.000 0.441 135 S N 1.286 117.002 115.700 0.026 0.000 2.776 135 S HA 0.837 5.297 4.470 -0.016 0.000 0.292 135 S C -1.780 172.944 174.600 0.207 0.000 1.187 135 S CA -0.975 57.280 58.200 0.093 0.000 0.834 135 S CB 1.433 64.660 63.200 0.045 0.000 1.199 135 S HN 0.803 nan 8.310 nan 0.000 0.514 136 W N 1.103 122.330 121.300 -0.121 0.000 3.118 136 W HA 0.694 5.344 4.660 -0.016 0.000 0.328 136 W C -2.378 174.122 176.519 -0.031 0.000 1.239 136 W CA -1.241 56.019 57.345 -0.142 0.000 1.176 136 W CB -0.137 29.148 29.460 -0.292 0.000 1.433 136 W HN 0.750 nan 8.180 nan 0.000 0.562 137 Y N 0.271 120.550 120.300 -0.034 0.000 2.562 137 Y HA 0.823 5.364 4.550 -0.016 0.000 0.343 137 Y C -0.688 175.027 175.900 -0.309 0.000 1.025 137 Y CA -1.277 56.601 58.100 -0.369 0.000 1.082 137 Y CB 1.655 39.953 38.460 -0.271 0.000 1.264 137 Y HN 0.763 nan 8.280 nan 0.000 0.478 138 H N -1.688 117.169 119.070 -0.355 0.000 2.950 138 H HA 0.510 5.056 4.556 -0.016 0.000 0.307 138 H C -1.337 173.877 175.328 -0.190 0.000 1.403 138 H CA -0.965 54.913 56.048 -0.284 0.000 1.145 138 H CB 0.869 30.241 29.762 -0.650 0.000 1.844 138 H HN 0.793 nan 8.280 nan 0.000 0.515 139 S N -0.547 115.200 115.700 0.080 0.000 2.593 139 S HA 0.066 4.527 4.470 -0.016 0.000 0.269 139 S C -0.048 174.672 174.600 0.200 0.000 1.334 139 S CA -0.329 57.938 58.200 0.111 0.000 1.015 139 S CB 0.100 63.427 63.200 0.212 0.000 0.912 139 S HN 0.822 nan 8.310 nan 0.000 0.541 140 H N 2.747 121.877 119.070 0.100 0.000 2.575 140 H HA 0.236 4.782 4.556 -0.016 0.000 0.256 140 H C -1.191 174.253 175.328 0.193 0.000 1.162 140 H CA -0.245 55.881 56.048 0.130 0.000 0.969 140 H CB -0.018 29.759 29.762 0.025 0.000 1.796 140 H HN 0.567 nan 8.280 nan 0.000 0.607 141 F N 1.738 121.734 119.950 0.077 0.000 2.329 141 F HA 0.258 4.778 4.527 -0.011 0.000 0.362 141 F C 0.786 176.683 175.800 0.161 0.000 1.113 141 F CA 0.069 58.097 58.000 0.045 0.000 1.212 141 F CB -0.137 38.800 39.000 -0.105 0.000 1.509 141 F HN 0.117 nan 8.300 nan 0.000 0.546 142 S N 2.209 117.932 115.700 0.038 0.000 4.114 142 S HA -0.315 4.146 4.470 -0.016 0.000 0.618 142 S C 0.765 175.407 174.600 0.070 0.000 1.937 142 S CA 1.011 59.234 58.200 0.039 0.000 4.228 142 S CB -1.438 61.788 63.200 0.043 0.000 0.216 142 S HN 1.063 nan 8.310 nan 0.000 0.528 143 A N 0.932 123.814 122.820 0.102 0.000 2.708 143 A HA 0.420 4.730 4.320 -0.016 0.000 0.293 143 A C 1.298 178.924 177.584 0.070 0.000 1.303 143 A CA 0.811 52.874 52.037 0.044 0.000 0.949 143 A CB -0.196 18.829 19.000 0.041 0.000 1.121 143 A HN 0.558 nan 8.150 nan 0.000 0.542 144 Q N -0.416 119.506 119.800 0.203 0.000 2.234 144 Q HA -0.242 4.089 4.340 -0.016 0.000 0.206 144 Q C 1.473 177.590 176.000 0.196 0.000 0.980 144 Q CA 2.227 58.168 55.803 0.229 0.000 0.869 144 Q CB -0.317 28.617 28.738 0.327 0.000 0.912 144 Q HN 0.994 nan 8.270 nan 0.000 0.436 145 Y N -2.541 117.832 120.300 0.121 0.000 2.616 145 Y HA 0.208 4.749 4.550 -0.017 0.000 0.296 145 Y C 1.575 177.535 175.900 0.099 0.000 1.154 145 Y CA 0.743 58.914 58.100 0.118 0.000 1.325 145 Y CB -0.523 38.041 38.460 0.173 0.000 1.007 145 Y HN -0.001 nan 8.280 nan 0.000 0.542 146 G N 0.408 109.052 108.800 -0.260 0.000 2.813 146 G HA2 -0.131 3.820 3.960 -0.016 0.000 0.209 146 G HA3 -0.131 3.820 3.960 -0.016 0.000 0.209 146 G C 1.170 176.076 174.900 0.010 0.000 1.150 146 G CA 0.270 45.256 45.100 -0.190 0.000 0.785 146 G HN 0.367 nan 8.290 nan 0.000 0.535 147 N N 0.275 118.992 118.700 0.028 0.000 2.405 147 N HA 0.126 4.857 4.740 -0.016 0.000 0.175 147 N C 1.644 177.145 175.510 -0.015 0.000 1.051 147 N CA 1.052 54.116 53.050 0.022 0.000 0.899 147 N CB 0.717 39.221 38.487 0.027 0.000 1.000 147 N HN 0.398 nan 8.380 nan 0.000 0.451 148 G N -0.824 107.990 108.800 0.023 0.000 2.870 148 G HA2 -0.171 3.780 3.960 -0.016 0.000 0.216 148 G HA3 -0.171 3.780 3.960 -0.016 0.000 0.216 148 G C -0.264 174.649 174.900 0.021 0.000 0.973 148 G CA -0.308 44.786 45.100 -0.008 0.000 0.807 148 G HN 0.075 nan 8.290 nan 0.000 0.573 149 V N 1.770 121.733 119.914 0.082 0.000 2.054 149 V HA 0.542 4.652 4.120 -0.016 0.000 0.243 149 V C 0.457 176.644 176.094 0.155 0.000 1.480 149 V CA 0.236 62.592 62.300 0.094 0.000 1.440 149 V CB 0.296 32.187 31.823 0.114 0.000 1.489 149 V HN 0.510 nan 8.190 nan 0.000 0.502 150 V N 2.432 122.388 119.914 0.070 0.000 3.147 150 V HA 1.052 5.163 4.120 -0.016 0.000 0.306 150 V C 0.003 175.925 176.094 -0.287 0.000 1.209 150 V CA 0.433 62.741 62.300 0.012 0.000 1.023 150 V CB 2.497 34.444 31.823 0.207 0.000 1.059 150 V HN 0.731 nan 8.190 nan 0.000 0.435 151 G N 1.692 110.069 108.800 -0.704 0.000 2.488 151 G HA2 0.641 4.592 3.960 -0.016 0.000 0.301 151 G HA3 0.641 4.592 3.960 -0.016 0.000 0.301 151 G C -0.742 173.664 174.900 -0.823 0.000 1.339 151 G CA 0.164 44.688 45.100 -0.960 0.000 0.803 151 G HN 1.369 nan 8.290 nan 0.000 0.482 152 T N -1.958 112.359 114.554 -0.395 0.000 2.912 152 T HA 0.786 5.127 4.350 -0.016 0.000 0.288 152 T C -0.561 174.251 174.700 0.187 0.000 1.030 152 T CA -0.686 61.380 62.100 -0.057 0.000 1.020 152 T CB 1.686 70.539 68.868 -0.025 0.000 1.056 152 T HN 0.546 nan 8.240 nan 0.000 0.480 153 I N 1.756 122.460 120.570 0.223 0.000 2.447 153 I HA 0.388 4.549 4.170 -0.016 0.000 0.287 153 I C -0.360 175.852 176.117 0.158 0.000 1.023 153 I CA -0.686 60.777 61.300 0.272 0.000 1.083 153 I CB 2.110 40.327 38.000 0.362 0.000 1.245 153 I HN 0.689 nan 8.210 nan 0.000 0.434 154 Q N 7.189 127.073 119.800 0.140 0.000 2.401 154 Q HA 0.433 4.764 4.340 -0.016 0.000 0.260 154 Q C -1.464 174.600 176.000 0.107 0.000 1.034 154 Q CA -0.634 55.226 55.803 0.095 0.000 0.737 154 Q CB 1.214 30.000 28.738 0.080 0.000 1.227 154 Q HN 0.516 nan 8.270 nan 0.000 0.488 155 I N 3.760 124.381 120.570 0.084 0.000 2.291 155 I HA 0.249 4.410 4.170 -0.016 0.000 0.290 155 I C -0.070 176.071 176.117 0.039 0.000 1.050 155 I CA -0.597 60.757 61.300 0.091 0.000 1.245 155 I CB 0.565 38.623 38.000 0.097 0.000 1.405 155 I HN 0.588 nan 8.210 nan 0.000 0.478 156 N N 4.778 123.517 118.700 0.065 0.000 2.492 156 N HA 0.511 5.242 4.740 -0.016 0.000 0.262 156 N C 0.445 175.733 175.510 -0.371 0.000 1.202 156 N CA 0.269 53.320 53.050 0.001 0.000 0.926 156 N CB 1.836 40.449 38.487 0.209 0.000 1.078 156 N HN 0.888 nan 8.380 nan 0.000 0.454 157 G N 1.096 109.466 108.800 -0.717 0.000 2.561 157 G HA2 0.397 4.348 3.960 -0.016 0.000 0.310 157 G HA3 0.397 4.348 3.960 -0.016 0.000 0.310 157 G C -3.098 171.178 174.900 -1.040 0.000 1.292 157 G CA -0.594 43.552 45.100 -1.590 0.000 0.811 157 G HN 0.309 nan 8.290 nan 0.000 0.482 158 P HA 0.545 nan 4.420 nan 0.000 0.275 158 P C -0.455 176.816 177.300 -0.049 0.000 1.266 158 P CA 0.121 63.068 63.100 -0.255 0.000 0.793 158 P CB 1.651 33.254 31.700 -0.162 0.000 1.074 159 A N -0.043 122.839 122.820 0.103 0.000 2.532 159 A HA 0.514 4.825 4.320 -0.016 0.000 0.290 159 A C 0.677 178.353 177.584 0.154 0.000 1.143 159 A CA -0.195 51.954 52.037 0.186 0.000 0.728 159 A CB 0.674 19.895 19.000 0.368 0.000 1.317 159 A HN 0.470 nan 8.150 nan 0.000 0.414 160 S N -0.741 115.047 115.700 0.148 0.000 2.605 160 S HA 0.481 4.942 4.470 -0.016 0.000 0.217 160 S C -0.133 174.535 174.600 0.113 0.000 0.958 160 S CA 0.191 58.462 58.200 0.119 0.000 0.919 160 S CB -0.522 62.739 63.200 0.103 0.000 0.780 160 S HN 0.978 nan 8.310 nan 0.000 0.507 161 L N 0.726 122.036 121.223 0.145 0.000 2.545 161 L HA 0.580 4.911 4.340 -0.016 0.000 0.258 161 L C -3.112 173.861 176.870 0.170 0.000 0.942 161 L CA -1.662 53.260 54.840 0.136 0.000 0.855 161 L CB 1.814 43.951 42.059 0.131 0.000 1.374 161 L HN -0.177 nan 8.230 nan 0.000 0.411 162 P HA 0.386 nan 4.420 nan 0.000 0.276 162 P C -1.959 175.405 177.300 0.106 0.000 1.230 162 P CA 0.246 63.361 63.100 0.024 0.000 0.776 162 P CB 0.399 32.100 31.700 0.002 0.000 0.888 163 Y N -0.458 119.843 120.300 0.002 0.000 2.571 163 Y HA 0.510 5.051 4.550 -0.015 0.000 0.341 163 Y C 0.132 176.009 175.900 -0.039 0.000 1.076 163 Y CA -0.921 57.164 58.100 -0.024 0.000 1.029 163 Y CB 0.755 39.208 38.460 -0.012 0.000 1.308 163 Y HN 0.165 nan 8.280 nan 0.000 0.461 164 D N 1.522 121.969 120.400 0.078 0.000 2.320 164 D HA 0.145 4.775 4.640 -0.016 0.000 0.228 164 D C -0.004 176.333 176.300 0.061 0.000 0.978 164 D CA 1.211 55.204 54.000 -0.011 0.000 0.905 164 D CB 0.790 41.540 40.800 -0.084 0.000 1.051 164 D HN 0.432 nan 8.370 nan 0.000 0.471 165 I N 1.200 121.803 120.570 0.055 0.000 2.493 165 I HA 0.143 4.304 4.170 -0.016 0.000 0.298 165 I C -0.320 175.888 176.117 0.153 0.000 0.998 165 I CA -0.598 60.753 61.300 0.085 0.000 1.137 165 I CB 2.038 40.051 38.000 0.022 0.000 1.310 165 I HN -0.265 nan 8.210 nan 0.000 0.445 166 D N 5.786 126.270 120.400 0.139 0.000 2.427 166 D HA 0.300 4.931 4.640 -0.016 0.000 0.226 166 D C 0.596 176.899 176.300 0.006 0.000 1.076 166 D CA -0.238 53.790 54.000 0.047 0.000 0.849 166 D CB 1.157 42.036 40.800 0.133 0.000 1.052 166 D HN 0.428 nan 8.370 nan 0.000 0.515 167 L N 2.902 124.095 121.223 -0.050 0.000 2.551 167 L HA 0.162 4.493 4.340 -0.016 0.000 0.228 167 L C 1.647 178.461 176.870 -0.093 0.000 1.153 167 L CA 0.510 55.291 54.840 -0.099 0.000 0.851 167 L CB -0.778 41.156 42.059 -0.210 0.000 0.959 167 L HN 0.661 nan 8.230 nan 0.000 0.451 168 G N 0.047 108.811 108.800 -0.060 0.000 2.553 168 G HA2 -0.267 3.684 3.960 -0.016 0.000 0.242 168 G HA3 -0.267 3.684 3.960 -0.016 0.000 0.242 168 G C -0.110 174.777 174.900 -0.022 0.000 1.277 168 G CA -0.282 44.802 45.100 -0.026 0.000 0.910 168 G HN 0.267 nan 8.290 nan 0.000 0.576 169 V N -2.813 117.109 119.914 0.013 0.000 2.715 169 V HA 0.669 4.780 4.120 -0.016 0.000 0.299 169 V C 0.293 176.461 176.094 0.124 0.000 1.054 169 V CA 0.239 62.562 62.300 0.038 0.000 1.077 169 V CB 1.358 33.193 31.823 0.019 0.000 0.972 169 V HN 1.565 nan 8.190 nan 0.000 0.484 170 F N 6.653 126.530 119.950 -0.121 0.000 2.710 170 F HA 0.541 5.059 4.527 -0.015 0.000 0.345 170 F C -2.539 173.172 175.800 -0.148 0.000 1.362 170 F CA -2.824 55.089 58.000 -0.145 0.000 1.175 170 F CB 1.470 40.370 39.000 -0.168 0.000 1.561 170 F HN 0.491 nan 8.300 nan 0.000 0.593 171 P HA 0.260 nan 4.420 nan 0.000 0.276 171 P C -0.431 176.645 177.300 -0.374 0.000 1.243 171 P CA 0.216 63.148 63.100 -0.280 0.000 0.768 171 P CB 1.463 33.025 31.700 -0.230 0.000 0.856 172 I N 2.708 123.075 120.570 -0.339 0.000 2.355 172 I HA 0.348 4.508 4.170 -0.016 0.000 0.288 172 I C 0.700 176.741 176.117 -0.127 0.000 0.999 172 I CA -0.265 60.820 61.300 -0.358 0.000 1.163 172 I CB 1.924 39.643 38.000 -0.469 0.000 1.316 172 I HN 0.276 nan 8.210 nan 0.000 0.454 173 T N 3.585 118.087 114.554 -0.086 0.000 2.906 173 T HA 0.379 4.720 4.350 -0.016 0.000 0.295 173 T C -1.184 173.635 174.700 0.198 0.000 1.075 173 T CA -0.725 61.433 62.100 0.097 0.000 1.005 173 T CB 1.427 70.297 68.868 0.003 0.000 1.136 173 T HN 0.648 nan 8.240 nan 0.000 0.498 174 D N 1.356 121.904 120.400 0.246 0.000 2.313 174 D HA 0.329 4.960 4.640 -0.016 0.000 0.247 174 D C -1.104 175.247 176.300 0.085 0.000 1.094 174 D CA -0.156 53.927 54.000 0.138 0.000 0.925 174 D CB 0.388 41.214 40.800 0.045 0.000 1.188 174 D HN 0.420 nan 8.370 nan 0.000 0.430 175 Y N 0.608 120.731 120.300 -0.294 0.000 2.386 175 Y HA 0.410 4.951 4.550 -0.015 0.000 0.334 175 Y C -1.851 173.784 175.900 -0.442 0.000 1.002 175 Y CA -1.203 56.782 58.100 -0.191 0.000 1.068 175 Y CB 1.149 39.578 38.460 -0.052 0.000 1.203 175 Y HN 0.350 nan 8.280 nan 0.000 0.443 176 Y N 5.065 125.174 120.300 -0.318 0.000 2.409 176 Y HA 0.299 4.841 4.550 -0.014 0.000 0.343 176 Y C -0.127 175.536 175.900 -0.395 0.000 0.973 176 Y CA -0.932 56.952 58.100 -0.359 0.000 1.064 176 Y CB 0.961 39.334 38.460 -0.145 0.000 1.207 176 Y HN 0.575 nan 8.280 nan 0.000 0.452 177 Y N -0.287 119.929 120.300 -0.140 0.000 2.337 177 Y HA 0.065 4.606 4.550 -0.015 0.000 0.293 177 Y C 1.109 176.964 175.900 -0.075 0.000 1.123 177 Y CA 0.242 58.254 58.100 -0.146 0.000 1.201 177 Y CB -0.095 38.316 38.460 -0.081 0.000 1.011 177 Y HN 0.276 nan 8.280 nan 0.000 0.545 178 R N 0.948 121.495 120.500 0.078 0.000 2.490 178 R HA 0.443 4.774 4.340 -0.016 0.000 0.280 178 R C 0.276 176.572 176.300 -0.007 0.000 1.077 178 R CA -0.148 55.952 56.100 -0.000 0.000 1.065 178 R CB 0.707 30.947 30.300 -0.101 0.000 1.003 178 R HN 0.111 nan 8.270 nan 0.000 0.470 179 A N 1.787 124.604 122.820 -0.005 0.000 2.406 179 A HA 0.336 4.646 4.320 -0.016 0.000 0.243 179 A C 1.341 178.922 177.584 -0.004 0.000 1.082 179 A CA 0.465 52.508 52.037 0.010 0.000 0.786 179 A CB 0.312 19.324 19.000 0.019 0.000 1.029 179 A HN 0.863 nan 8.150 nan 0.000 0.495 180 A N 0.546 123.392 122.820 0.042 0.000 1.908 180 A HA -0.169 4.142 4.320 -0.016 0.000 0.218 180 A C 1.559 179.201 177.584 0.097 0.000 1.181 180 A CA 2.063 54.160 52.037 0.100 0.000 0.627 180 A CB -0.557 18.514 19.000 0.118 0.000 0.818 180 A HN 0.827 nan 8.150 nan 0.000 0.445 181 D N -0.240 120.204 120.400 0.073 0.000 2.219 181 D HA -0.100 4.531 4.640 -0.016 0.000 0.205 181 D C 1.010 177.335 176.300 0.042 0.000 0.970 181 D CA 1.083 55.124 54.000 0.067 0.000 0.851 181 D CB -0.235 40.589 40.800 0.040 0.000 0.943 181 D HN 0.406 nan 8.370 nan 0.000 0.488 182 D N 0.275 120.678 120.400 0.005 0.000 2.162 182 D HA 0.000 4.631 4.640 -0.016 0.000 0.203 182 D C 2.320 178.605 176.300 -0.026 0.000 0.967 182 D CA 0.205 54.211 54.000 0.010 0.000 0.840 182 D CB 0.149 40.933 40.800 -0.027 0.000 0.972 182 D HN 0.231 nan 8.370 nan 0.000 0.482 183 L N 0.284 121.409 121.223 -0.163 0.000 2.240 183 L HA -0.062 4.269 4.340 -0.016 0.000 0.211 183 L C 2.391 178.993 176.870 -0.446 0.000 1.106 183 L CA 0.241 54.824 54.840 -0.429 0.000 0.793 183 L CB 0.049 41.625 42.059 -0.805 0.000 0.927 183 L HN -0.102 nan 8.230 nan 0.000 0.446 184 V N -0.782 119.052 119.914 -0.134 0.000 2.453 184 V HA -0.276 3.835 4.120 -0.016 0.000 0.247 184 V C 2.419 178.542 176.094 0.049 0.000 1.048 184 V CA 1.777 64.107 62.300 0.050 0.000 1.049 184 V CB -0.538 31.398 31.823 0.188 0.000 0.672 184 V HN 0.498 nan 8.190 nan 0.000 0.457 185 H N -0.600 118.463 119.070 -0.012 0.000 2.389 185 H HA -0.157 4.388 4.556 -0.018 0.000 0.299 185 H C 1.885 177.217 175.328 0.006 0.000 1.081 185 H CA 1.835 57.889 56.048 0.009 0.000 1.345 185 H CB -0.248 29.525 29.762 0.018 0.000 1.393 185 H HN 0.371 nan 8.280 nan 0.000 0.520 186 F N 1.153 120.906 119.950 -0.330 0.000 2.084 186 F HA -0.134 4.386 4.527 -0.011 0.000 0.296 186 F C 2.613 178.185 175.800 -0.381 0.000 1.111 186 F CA 2.167 59.938 58.000 -0.383 0.000 1.224 186 F CB -0.944 37.852 39.000 -0.340 0.000 0.991 186 F HN 0.307 nan 8.300 nan 0.000 0.471 187 T N -1.889 112.428 114.554 -0.396 0.000 3.007 187 T HA -0.173 4.167 4.350 -0.016 0.000 0.270 187 T C 1.735 176.216 174.700 -0.365 0.000 1.107 187 T CA 1.269 63.074 62.100 -0.493 0.000 1.118 187 T CB -0.540 68.061 68.868 -0.445 0.000 0.889 187 T HN 0.477 nan 8.240 nan 0.000 0.506 188 Q N 0.705 120.391 119.800 -0.191 0.000 2.167 188 Q HA 0.026 4.356 4.340 -0.016 0.000 0.202 188 Q C 1.686 177.719 176.000 0.055 0.000 0.970 188 Q CA 0.995 56.797 55.803 -0.002 0.000 0.855 188 Q CB 0.029 28.780 28.738 0.021 0.000 0.911 188 Q HN 0.594 nan 8.270 nan 0.000 0.438 189 N N -0.489 118.122 118.700 -0.147 0.000 2.181 189 N HA 0.122 4.853 4.740 -0.016 0.000 0.207 189 N C -0.355 175.061 175.510 -0.157 0.000 1.182 189 N CA 0.125 53.143 53.050 -0.054 0.000 0.893 189 N CB 0.791 39.190 38.487 -0.147 0.000 1.032 189 N HN 0.157 nan 8.380 nan 0.000 0.513 190 N N 0.133 118.485 118.700 -0.580 0.000 2.405 190 N HA 0.412 5.142 4.740 -0.016 0.000 0.285 190 N C -0.915 174.034 175.510 -0.934 0.000 1.262 190 N CA -0.443 52.163 53.050 -0.739 0.000 0.773 190 N CB 2.448 40.158 38.487 -1.294 0.000 1.490 190 N HN -0.102 nan 8.380 nan 0.000 0.486 191 A N 1.603 124.084 122.820 -0.565 0.000 2.425 191 A HA 0.320 4.631 4.320 -0.016 0.000 0.249 191 A C -2.043 175.392 177.584 -0.248 0.000 1.084 191 A CA -0.879 50.934 52.037 -0.373 0.000 0.781 191 A CB -0.484 18.470 19.000 -0.077 0.000 1.019 191 A HN 0.395 nan 8.150 nan 0.000 0.490 192 P HA 0.117 nan 4.420 nan 0.000 0.262 192 P C -2.409 174.974 177.300 0.138 0.000 1.182 192 P CA -0.369 62.737 63.100 0.010 0.000 0.761 192 P CB -0.152 31.675 31.700 0.212 0.000 0.795 193 P HA 0.285 nan 4.420 nan 0.000 0.278 193 P C -0.378 177.162 177.300 0.401 0.000 1.266 193 P CA -0.399 62.833 63.100 0.220 0.000 0.807 193 P CB 0.617 32.390 31.700 0.121 0.000 1.094 194 F N 0.111 120.094 119.950 0.055 0.000 2.380 194 F HA 0.167 4.684 4.527 -0.017 0.000 0.325 194 F C 1.550 177.345 175.800 -0.008 0.000 1.136 194 F CA -0.835 57.158 58.000 -0.011 0.000 1.171 194 F CB 0.321 39.259 39.000 -0.102 0.000 1.230 194 F HN 0.269 nan 8.300 nan 0.000 0.554 195 S N 0.705 116.377 115.700 -0.047 0.000 2.593 195 S HA 0.142 4.603 4.470 -0.016 0.000 0.269 195 S C 0.516 174.937 174.600 -0.299 0.000 1.334 195 S CA -0.707 57.222 58.200 -0.452 0.000 1.015 195 S CB 0.953 63.829 63.200 -0.540 0.000 0.912 195 S HN 0.542 nan 8.310 nan 0.000 0.541 196 D N 0.642 120.762 120.400 -0.466 0.000 2.213 196 D HA 0.111 4.742 4.640 -0.016 0.000 0.205 196 D C 0.358 176.520 176.300 -0.231 0.000 0.961 196 D CA 0.952 54.675 54.000 -0.463 0.000 0.853 196 D CB -0.104 39.993 40.800 -1.171 0.000 0.967 196 D HN 0.503 nan 8.370 nan 0.000 0.496 197 N N -1.008 117.602 118.700 -0.150 0.000 3.046 197 N HA 0.184 4.915 4.740 -0.016 0.000 0.243 197 N C -1.929 173.585 175.510 0.008 0.000 1.452 197 N CA -0.447 52.603 53.050 -0.000 0.000 0.882 197 N CB 2.262 40.822 38.487 0.122 0.000 1.425 197 N HN -0.350 nan 8.380 nan 0.000 0.517 198 V N 2.196 122.106 119.914 -0.007 0.000 2.409 198 V HA 0.464 4.574 4.120 -0.016 0.000 0.290 198 V C -0.096 175.919 176.094 -0.132 0.000 1.017 198 V CA -0.634 61.638 62.300 -0.047 0.000 0.841 198 V CB 1.313 33.074 31.823 -0.104 0.000 1.003 198 V HN 0.449 nan 8.190 nan 0.000 0.426 199 L N 6.097 127.232 121.223 -0.147 0.000 2.331 199 L HA 0.537 4.867 4.340 -0.016 0.000 0.278 199 L C -0.436 176.279 176.870 -0.259 0.000 1.106 199 L CA -0.094 54.621 54.840 -0.209 0.000 0.824 199 L CB 1.011 42.928 42.059 -0.237 0.000 1.142 199 L HN 0.483 nan 8.230 nan 0.000 0.443 200 I N 4.057 124.467 120.570 -0.267 0.000 2.382 200 I HA 0.226 4.387 4.170 -0.016 0.000 0.286 200 I C 0.254 176.154 176.117 -0.361 0.000 1.002 200 I CA -0.478 60.577 61.300 -0.408 0.000 1.135 200 I CB 1.289 39.078 38.000 -0.353 0.000 1.288 200 I HN 0.683 nan 8.210 nan 0.000 0.448 201 N N 5.006 123.457 118.700 -0.415 0.000 2.735 201 N HA -0.199 4.531 4.740 -0.016 0.000 0.248 201 N C 0.839 176.272 175.510 -0.129 0.000 1.083 201 N CA 1.368 54.288 53.050 -0.218 0.000 0.703 201 N CB -0.753 37.690 38.487 -0.073 0.000 1.005 201 N HN 1.140 nan 8.380 nan 0.000 0.550 202 G N -2.540 106.170 108.800 -0.150 0.000 2.179 202 G HA2 -0.276 3.675 3.960 -0.016 0.000 0.260 202 G HA3 -0.276 3.675 3.960 -0.016 0.000 0.260 202 G C 0.135 174.957 174.900 -0.130 0.000 0.977 202 G CA 1.386 46.419 45.100 -0.112 0.000 0.641 202 G HN 1.505 nan 8.290 nan 0.000 0.533 203 T N -2.601 111.870 114.554 -0.140 0.000 2.906 203 T HA 1.011 5.351 4.350 -0.016 0.000 0.295 203 T C -0.376 174.240 174.700 -0.140 0.000 1.061 203 T CA 0.238 62.258 62.100 -0.132 0.000 1.000 203 T CB 2.576 71.397 68.868 -0.078 0.000 1.103 203 T HN 2.054 nan 8.240 nan 0.000 0.486 204 A N 1.060 123.788 122.820 -0.153 0.000 2.597 204 A HA 0.679 4.990 4.320 -0.016 0.000 0.292 204 A C -1.297 176.168 177.584 -0.199 0.000 1.057 204 A CA -0.833 51.114 52.037 -0.150 0.000 0.674 204 A CB 1.185 20.106 19.000 -0.132 0.000 1.278 204 A HN 0.973 nan 8.150 nan 0.000 0.416 205 V N 2.079 121.827 119.914 -0.277 0.000 2.532 205 V HA 0.341 4.451 4.120 -0.016 0.000 0.295 205 V C 0.523 176.537 176.094 -0.134 0.000 1.041 205 V CA -0.881 61.231 62.300 -0.313 0.000 0.926 205 V CB 1.734 33.166 31.823 -0.653 0.000 0.992 205 V HN 0.843 nan 8.190 nan 0.000 0.457 206 N N 5.982 124.637 118.700 -0.075 0.000 2.470 206 N HA 0.169 4.899 4.740 -0.016 0.000 0.268 206 N C -1.581 173.933 175.510 0.006 0.000 1.136 206 N CA -1.261 51.793 53.050 0.007 0.000 0.961 206 N CB 1.971 40.470 38.487 0.021 0.000 1.067 206 N HN 0.408 nan 8.380 nan 0.000 0.468 207 P HA -0.026 nan 4.420 nan 0.000 0.229 207 P C 0.186 177.511 177.300 0.041 0.000 1.160 207 P CA 0.860 63.982 63.100 0.037 0.000 0.777 207 P CB 0.615 32.336 31.700 0.035 0.000 0.814 208 N N -0.353 118.373 118.700 0.043 0.000 2.428 208 N HA -0.032 4.699 4.740 -0.016 0.000 0.181 208 N C 1.884 177.410 175.510 0.026 0.000 1.028 208 N CA 1.925 54.998 53.050 0.038 0.000 0.877 208 N CB -0.655 37.861 38.487 0.048 0.000 1.064 208 N HN 0.266 nan 8.380 nan 0.000 0.434 209 T N -2.977 111.588 114.554 0.018 0.000 3.033 209 T HA 0.298 4.639 4.350 -0.016 0.000 0.248 209 T C 1.505 176.205 174.700 -0.001 0.000 1.040 209 T CA 1.210 63.312 62.100 0.004 0.000 1.133 209 T CB 0.319 69.181 68.868 -0.009 0.000 0.895 209 T HN 0.291 nan 8.240 nan 0.000 0.465 210 G N 1.193 109.988 108.800 -0.008 0.000 2.179 210 G HA2 -0.186 3.765 3.960 -0.016 0.000 0.220 210 G HA3 -0.186 3.765 3.960 -0.016 0.000 0.220 210 G C -0.161 174.709 174.900 -0.050 0.000 0.990 210 G CA 0.022 45.111 45.100 -0.018 0.000 0.646 210 G HN 0.673 nan 8.290 nan 0.000 0.517 211 E N 0.172 120.341 120.200 -0.052 0.000 2.392 211 E HA 0.477 4.817 4.350 -0.016 0.000 0.259 211 E C 1.036 177.575 176.600 -0.102 0.000 1.108 211 E CA 0.548 56.907 56.400 -0.068 0.000 0.916 211 E CB 0.798 30.461 29.700 -0.061 0.000 0.989 211 E HN 1.505 nan 8.360 nan 0.000 0.432 212 G N 0.866 109.603 108.800 -0.105 0.000 2.548 212 G HA2 -0.176 3.774 3.960 -0.016 0.000 0.208 212 G HA3 -0.176 3.774 3.960 -0.016 0.000 0.208 212 G C -1.198 173.617 174.900 -0.141 0.000 1.308 212 G CA -0.188 44.836 45.100 -0.127 0.000 0.924 212 G HN 0.640 nan 8.290 nan 0.000 0.540 213 Q N -1.523 118.184 119.800 -0.155 0.000 2.418 213 Q HA 0.695 5.025 4.340 -0.016 0.000 0.282 213 Q C -1.482 174.451 176.000 -0.111 0.000 1.044 213 Q CA -1.169 54.562 55.803 -0.118 0.000 0.813 213 Q CB 1.596 30.314 28.738 -0.033 0.000 1.428 213 Q HN 0.703 nan 8.270 nan 0.000 0.402 214 Y N 0.732 121.068 120.300 0.060 0.000 2.301 214 Y HA 0.491 5.032 4.550 -0.016 0.000 0.328 214 Y C 0.690 176.632 175.900 0.069 0.000 1.242 214 Y CA -0.052 58.108 58.100 0.101 0.000 1.323 214 Y CB 1.060 39.651 38.460 0.218 0.000 1.266 214 Y HN 0.779 nan 8.280 nan 0.000 0.527 215 A N 2.612 125.580 122.820 0.245 0.000 2.477 215 A HA 0.165 4.476 4.320 -0.016 0.000 0.246 215 A C -0.096 177.571 177.584 0.137 0.000 1.078 215 A CA -0.353 51.773 52.037 0.149 0.000 0.770 215 A CB -0.192 18.889 19.000 0.134 0.000 1.011 215 A HN 0.713 nan 8.150 nan 0.000 0.494 216 N N 2.112 120.834 118.700 0.038 0.000 2.518 216 N HA 0.426 5.156 4.740 -0.016 0.000 0.254 216 N C -1.414 173.991 175.510 -0.175 0.000 0.979 216 N CA -0.240 52.784 53.050 -0.044 0.000 0.930 216 N CB 1.414 39.880 38.487 -0.035 0.000 1.152 216 N HN 0.263 nan 8.380 nan 0.000 0.505 217 V N 2.818 122.501 119.914 -0.386 0.000 2.328 217 V HA 0.357 4.467 4.120 -0.016 0.000 0.278 217 V C 0.319 176.125 176.094 -0.481 0.000 1.021 217 V CA -0.649 61.262 62.300 -0.649 0.000 0.838 217 V CB 1.182 32.103 31.823 -1.503 0.000 0.999 217 V HN 0.501 nan 8.190 nan 0.000 0.447 218 T N 7.180 121.560 114.554 -0.290 0.000 2.723 218 T HA 0.521 4.862 4.350 -0.016 0.000 0.297 218 T C -0.066 174.457 174.700 -0.294 0.000 0.925 218 T CA -0.103 61.898 62.100 -0.165 0.000 1.030 218 T CB 0.202 69.068 68.868 -0.003 0.000 0.905 218 T HN 0.350 nan 8.240 nan 0.000 0.502 219 L N 3.456 124.438 121.223 -0.402 0.000 2.312 219 L HA 0.367 4.698 4.340 -0.016 0.000 0.281 219 L C 0.723 177.404 176.870 -0.315 0.000 1.070 219 L CA -0.757 53.708 54.840 -0.625 0.000 0.805 219 L CB 0.942 42.481 42.059 -0.867 0.000 1.174 219 L HN 0.532 nan 8.230 nan 0.000 0.434 220 T N 4.173 118.765 114.554 0.063 0.000 2.729 220 T HA 0.222 4.563 4.350 -0.016 0.000 0.296 220 T C -2.342 172.393 174.700 0.058 0.000 0.928 220 T CA -1.146 61.002 62.100 0.080 0.000 1.045 220 T CB 0.601 69.537 68.868 0.114 0.000 0.902 220 T HN 0.365 nan 8.240 nan 0.000 0.500 221 P HA 0.135 nan 4.420 nan 0.000 0.262 221 P C 0.978 178.336 177.300 0.097 0.000 1.199 221 P CA 0.585 63.754 63.100 0.116 0.000 0.763 221 P CB 0.347 32.180 31.700 0.221 0.000 0.790 222 G N 2.339 111.202 108.800 0.105 0.000 2.194 222 G HA2 -0.173 3.778 3.960 -0.016 0.000 0.236 222 G HA3 -0.173 3.778 3.960 -0.016 0.000 0.236 222 G C 0.090 174.999 174.900 0.015 0.000 0.987 222 G CA -0.244 44.895 45.100 0.065 0.000 0.635 222 G HN 0.522 nan 8.290 nan 0.000 0.520 223 K N 0.496 120.878 120.400 -0.030 0.000 2.123 223 K HA 0.597 4.907 4.320 -0.016 0.000 0.259 223 K C 0.298 176.738 176.600 -0.266 0.000 0.960 223 K CA -0.806 55.376 56.287 -0.174 0.000 0.872 223 K CB 1.252 33.578 32.500 -0.291 0.000 1.079 223 K HN 0.256 nan 8.250 nan 0.000 0.440 224 R N 1.698 122.081 120.500 -0.196 0.000 2.265 224 R HA 0.228 4.558 4.340 -0.016 0.000 0.314 224 R C -0.483 175.700 176.300 -0.195 0.000 1.053 224 R CA -0.224 55.825 56.100 -0.085 0.000 0.931 224 R CB 0.074 30.392 30.300 0.031 0.000 1.024 224 R HN 0.462 nan 8.270 nan 0.000 0.457 225 H N 0.594 119.668 119.070 0.006 0.000 2.466 225 H HA 0.345 4.891 4.556 -0.016 0.000 0.338 225 H C -0.370 174.895 175.328 -0.106 0.000 1.091 225 H CA -0.853 55.172 56.048 -0.039 0.000 1.207 225 H CB 1.413 31.123 29.762 -0.085 0.000 1.466 225 H HN 0.299 nan 8.280 nan 0.000 0.493 226 R N 3.033 123.465 120.500 -0.113 0.000 2.254 226 R HA 0.415 4.746 4.340 -0.016 0.000 0.318 226 R C -1.417 174.766 176.300 -0.196 0.000 1.031 226 R CA -0.892 55.016 56.100 -0.319 0.000 0.905 226 R CB 0.471 30.250 30.300 -0.869 0.000 1.050 226 R HN 0.492 nan 8.270 nan 0.000 0.456 227 L N 4.675 125.806 121.223 -0.154 0.000 2.381 227 L HA 0.453 4.784 4.340 -0.016 0.000 0.274 227 L C -0.843 175.981 176.870 -0.076 0.000 0.988 227 L CA -0.399 54.355 54.840 -0.142 0.000 0.824 227 L CB 1.655 43.619 42.059 -0.158 0.000 1.263 227 L HN 0.619 nan 8.230 nan 0.000 0.410 228 R N 6.487 126.955 120.500 -0.052 0.000 2.369 228 R HA 0.469 4.800 4.340 -0.016 0.000 0.310 228 R C -0.847 175.488 176.300 0.057 0.000 1.141 228 R CA -0.326 55.770 56.100 -0.008 0.000 1.116 228 R CB 0.139 30.422 30.300 -0.029 0.000 1.135 228 R HN 0.563 nan 8.270 nan 0.000 0.529 229 I N 4.602 125.230 120.570 0.096 0.000 2.396 229 I HA 0.138 4.299 4.170 -0.016 0.000 0.289 229 I C -0.325 175.784 176.117 -0.013 0.000 1.056 229 I CA -0.385 60.992 61.300 0.129 0.000 1.365 229 I CB 0.506 38.643 38.000 0.227 0.000 1.407 229 I HN 0.231 nan 8.210 nan 0.000 0.509 230 L N 6.361 127.512 121.223 -0.119 0.000 2.341 230 L HA 0.492 4.822 4.340 -0.016 0.000 0.267 230 L C -0.086 176.564 176.870 -0.366 0.000 1.009 230 L CA -0.546 54.113 54.840 -0.303 0.000 0.819 230 L CB 1.202 43.027 42.059 -0.390 0.000 1.323 230 L HN 0.414 nan 8.230 nan 0.000 0.425 231 N N -0.133 118.239 118.700 -0.546 0.000 2.626 231 N HA 0.212 4.942 4.740 -0.016 0.000 0.242 231 N C 0.299 175.248 175.510 -0.935 0.000 1.005 231 N CA -0.155 52.591 53.050 -0.506 0.000 0.905 231 N CB 1.048 39.272 38.487 -0.439 0.000 1.128 231 N HN 0.756 nan 8.380 nan 0.000 0.512 232 T N -1.236 112.825 114.554 -0.822 0.000 3.144 232 T HA 0.190 4.531 4.350 -0.016 0.000 0.249 232 T C 0.692 175.133 174.700 -0.430 0.000 1.089 232 T CA -0.268 61.189 62.100 -1.072 0.000 0.989 232 T CB -0.163 68.335 68.868 -0.616 0.000 0.992 232 T HN 0.161 nan 8.240 nan 0.000 0.540 233 S N 2.323 117.834 115.700 -0.314 0.000 2.580 233 S HA 0.193 4.653 4.470 -0.016 0.000 0.261 233 S C 1.738 176.306 174.600 -0.053 0.000 1.366 233 S CA 0.310 58.430 58.200 -0.134 0.000 0.996 233 S CB 0.775 63.816 63.200 -0.266 0.000 0.902 233 S HN 0.743 nan 8.310 nan 0.000 0.566 234 T N -2.150 112.322 114.554 -0.137 0.000 3.023 234 T HA 0.238 4.578 4.350 -0.016 0.000 0.249 234 T C 1.064 175.474 174.700 -0.484 0.000 1.050 234 T CA 0.140 62.003 62.100 -0.396 0.000 1.088 234 T CB 0.137 68.588 68.868 -0.694 0.000 0.946 234 T HN 0.577 nan 8.240 nan 0.000 0.480 235 E N 1.271 121.321 120.200 -0.249 0.000 3.293 235 E HA 0.139 4.480 4.350 -0.016 0.000 0.218 235 E C -0.328 176.240 176.600 -0.053 0.000 1.112 235 E CA -0.119 56.191 56.400 -0.151 0.000 1.642 235 E CB -0.029 29.729 29.700 0.095 0.000 1.630 235 E HN 0.436 nan 8.360 nan 0.000 0.820 236 N N 1.318 119.970 118.700 -0.081 0.000 2.359 236 N HA -0.028 4.702 4.740 -0.016 0.000 0.261 236 N C -0.868 174.260 175.510 -0.636 0.000 1.267 236 N CA 0.348 53.273 53.050 -0.209 0.000 0.864 236 N CB 0.189 38.541 38.487 -0.224 0.000 1.063 236 N HN 0.152 nan 8.380 nan 0.000 0.474 237 H N 1.959 120.774 119.070 -0.425 0.000 2.459 237 H HA 0.362 4.908 4.556 -0.016 0.000 0.332 237 H C -0.738 174.276 175.328 -0.524 0.000 1.094 237 H CA -0.311 55.424 56.048 -0.522 0.000 1.224 237 H CB 0.500 30.219 29.762 -0.072 0.000 1.449 237 H HN 0.323 nan 8.280 nan 0.000 0.484 238 F N 0.793 120.524 119.950 -0.366 0.000 2.470 238 F HA 0.424 4.943 4.527 -0.014 0.000 0.329 238 F C 0.279 175.805 175.800 -0.456 0.000 1.072 238 F CA -0.903 56.813 58.000 -0.473 0.000 0.989 238 F CB 1.306 40.048 39.000 -0.430 0.000 1.193 238 F HN 0.367 nan 8.300 nan 0.000 0.481 239 Q N 1.906 121.616 119.800 -0.149 0.000 2.333 239 Q HA 0.626 4.957 4.340 -0.016 0.000 0.268 239 Q C -1.162 174.686 176.000 -0.253 0.000 1.007 239 Q CA -0.959 54.749 55.803 -0.159 0.000 0.810 239 Q CB 2.666 31.374 28.738 -0.050 0.000 1.264 239 Q HN 0.586 nan 8.270 nan 0.000 0.452 240 V N -0.347 119.399 119.914 -0.280 0.000 2.628 240 V HA 0.940 5.051 4.120 -0.016 0.000 0.306 240 V C -0.428 175.395 176.094 -0.452 0.000 1.045 240 V CA -0.586 61.446 62.300 -0.447 0.000 0.905 240 V CB 1.660 33.244 31.823 -0.399 0.000 0.997 240 V HN 0.789 nan 8.190 nan 0.000 0.436 241 S N 4.166 119.485 115.700 -0.635 0.000 2.550 241 S HA 0.826 5.286 4.470 -0.016 0.000 0.270 241 S C -1.407 172.877 174.600 -0.527 0.000 1.145 241 S CA -0.778 57.165 58.200 -0.429 0.000 0.852 241 S CB 1.879 64.947 63.200 -0.220 0.000 1.119 241 S HN 1.508 nan 8.310 nan 0.000 0.465 242 L N 2.455 123.511 121.223 -0.279 0.000 2.349 242 L HA 0.624 4.955 4.340 -0.016 0.000 0.278 242 L C -0.787 176.071 176.870 -0.021 0.000 0.996 242 L CA -0.690 54.052 54.840 -0.165 0.000 0.825 242 L CB 1.689 43.612 42.059 -0.227 0.000 1.243 242 L HN 0.728 nan 8.230 nan 0.000 0.412 243 V N 6.720 126.688 119.914 0.091 0.000 2.584 243 V HA 0.018 4.129 4.120 -0.016 0.000 0.303 243 V C 0.746 176.939 176.094 0.165 0.000 1.035 243 V CA 0.466 62.874 62.300 0.179 0.000 1.172 243 V CB -0.269 31.749 31.823 0.324 0.000 0.896 243 V HN 1.013 nan 8.190 nan 0.000 0.486 244 N N 2.138 120.875 118.700 0.061 0.000 2.753 244 N HA -0.193 4.537 4.740 -0.016 0.000 0.251 244 N C -0.275 175.060 175.510 -0.291 0.000 1.097 244 N CA 1.305 54.296 53.050 -0.099 0.000 0.786 244 N CB -1.342 37.079 38.487 -0.110 0.000 1.137 244 N HN 0.950 nan 8.380 nan 0.000 0.566 245 H N -1.819 117.152 119.070 -0.166 0.000 2.895 245 H HA 0.604 5.151 4.556 -0.016 0.000 0.373 245 H C 0.175 175.444 175.328 -0.099 0.000 1.174 245 H CA -0.195 55.765 56.048 -0.146 0.000 1.144 245 H CB 1.417 31.072 29.762 -0.179 0.000 1.793 245 H HN 0.094 nan 8.280 nan 0.000 0.551 246 T N -0.166 114.423 114.554 0.059 0.000 2.925 246 T HA 0.674 5.014 4.350 -0.016 0.000 0.285 246 T C -0.131 174.582 174.700 0.021 0.000 1.021 246 T CA -1.030 61.080 62.100 0.016 0.000 1.042 246 T CB 1.043 69.911 68.868 0.000 0.000 1.037 246 T HN 0.387 nan 8.240 nan 0.000 0.481 247 M N 1.972 121.568 119.600 -0.006 0.000 2.321 247 M HA 0.366 4.836 4.480 -0.016 0.000 0.315 247 M C -0.735 175.554 176.300 -0.018 0.000 1.052 247 M CA -0.655 54.639 55.300 -0.011 0.000 0.936 247 M CB 2.491 35.075 32.600 -0.026 0.000 1.639 247 M HN 0.641 nan 8.290 nan 0.000 0.433 248 T N 2.777 117.328 114.554 -0.005 0.000 2.770 248 T HA 0.371 4.712 4.350 -0.016 0.000 0.297 248 T C 0.011 174.708 174.700 -0.005 0.000 0.997 248 T CA -0.557 61.542 62.100 -0.001 0.000 0.949 248 T CB 0.571 69.451 68.868 0.019 0.000 0.941 248 T HN 0.391 nan 8.240 nan 0.000 0.457 249 V N 5.905 125.807 119.914 -0.020 0.000 2.479 249 V HA 0.130 4.240 4.120 -0.016 0.000 0.281 249 V C 1.414 177.531 176.094 0.038 0.000 1.031 249 V CA 0.151 62.450 62.300 -0.003 0.000 1.038 249 V CB -0.183 31.616 31.823 -0.040 0.000 0.981 249 V HN 0.921 nan 8.190 nan 0.000 0.478 250 I N 1.886 122.484 120.570 0.048 0.000 4.139 250 I HA 0.760 4.921 4.170 -0.016 0.000 0.335 250 I C 0.648 176.797 176.117 0.054 0.000 1.327 250 I CA 0.141 61.474 61.300 0.055 0.000 1.112 250 I CB 0.492 38.525 38.000 0.055 0.000 1.058 250 I HN 0.529 nan 8.210 nan 0.000 0.396 251 A N 1.398 124.260 122.820 0.069 0.000 2.555 251 A HA 0.848 5.159 4.320 -0.016 0.000 0.297 251 A C -1.169 176.486 177.584 0.119 0.000 1.060 251 A CA -0.132 51.932 52.037 0.044 0.000 0.710 251 A CB 1.175 20.153 19.000 -0.037 0.000 1.282 251 A HN 0.356 nan 8.150 nan 0.000 0.399 252 A N 2.673 125.525 122.820 0.053 0.000 2.291 252 A HA 0.734 5.044 4.320 -0.016 0.000 0.311 252 A C 0.231 177.715 177.584 -0.166 0.000 1.224 252 A CA 0.187 52.196 52.037 -0.048 0.000 0.821 252 A CB 0.070 19.119 19.000 0.082 0.000 1.172 252 A HN 1.170 nan 8.150 nan 0.000 0.494 253 D N 0.809 121.044 120.400 -0.275 0.000 3.685 253 D HA -0.251 4.380 4.640 -0.016 0.000 0.152 253 D C 0.665 176.855 176.300 -0.182 0.000 0.966 253 D CA 2.002 55.880 54.000 -0.203 0.000 1.085 253 D CB -0.563 40.148 40.800 -0.148 0.000 0.521 253 D HN 0.598 nan 8.370 nan 0.000 0.543 254 M N 0.440 119.921 119.600 -0.199 0.000 2.560 254 M HA 0.228 4.698 4.480 -0.016 0.000 0.297 254 M C -0.650 175.386 176.300 -0.440 0.000 1.201 254 M CA 0.076 55.185 55.300 -0.319 0.000 0.973 254 M CB 0.748 33.143 32.600 -0.343 0.000 1.401 254 M HN -0.005 nan 8.290 nan 0.000 0.497 255 V N 1.546 121.297 119.914 -0.271 0.000 2.313 255 V HA 0.331 4.442 4.120 -0.016 0.000 0.278 255 V C -2.411 173.602 176.094 -0.135 0.000 1.017 255 V CA -1.756 60.432 62.300 -0.186 0.000 0.823 255 V CB 0.914 32.732 31.823 -0.007 0.000 1.010 255 V HN 0.137 nan 8.190 nan 0.000 0.443 256 P HA 0.155 nan 4.420 nan 0.000 0.267 256 P C -0.299 177.023 177.300 0.037 0.000 1.209 256 P CA 0.306 63.370 63.100 -0.059 0.000 0.763 256 P CB 0.770 32.447 31.700 -0.038 0.000 0.816 257 V N 1.357 121.303 119.914 0.053 0.000 3.096 257 V HA 0.556 4.666 4.120 -0.016 0.000 0.319 257 V C 0.153 176.292 176.094 0.074 0.000 1.103 257 V CA -1.083 61.262 62.300 0.074 0.000 1.016 257 V CB 1.559 33.435 31.823 0.089 0.000 1.090 257 V HN 0.239 nan 8.190 nan 0.000 0.449 258 N N 1.212 119.955 118.700 0.071 0.000 2.482 258 N HA 0.378 5.109 4.740 -0.016 0.000 0.260 258 N C 0.280 175.825 175.510 0.058 0.000 1.236 258 N CA 0.487 53.576 53.050 0.065 0.000 0.938 258 N CB 1.135 39.657 38.487 0.057 0.000 1.128 258 N HN 1.198 nan 8.380 nan 0.000 0.448 259 A N 1.906 124.758 122.820 0.055 0.000 2.561 259 A HA 0.054 4.365 4.320 -0.016 0.000 0.251 259 A C 0.349 177.954 177.584 0.035 0.000 1.062 259 A CA 0.508 52.572 52.037 0.046 0.000 0.761 259 A CB -0.399 18.629 19.000 0.046 0.000 0.986 259 A HN 0.712 nan 8.150 nan 0.000 0.510 260 M N 4.049 123.664 119.600 0.026 0.000 2.060 260 M HA 0.207 4.678 4.480 -0.016 0.000 0.275 260 M C -0.747 175.551 176.300 -0.003 0.000 0.919 260 M CA -0.106 55.202 55.300 0.014 0.000 0.970 260 M CB 1.201 33.811 32.600 0.017 0.000 1.670 260 M HN 0.627 nan 8.290 nan 0.000 0.440 261 T N 4.350 118.904 114.554 0.000 0.000 2.761 261 T HA 0.459 4.800 4.350 -0.016 0.000 0.296 261 T C -0.111 174.581 174.700 -0.014 0.000 0.934 261 T CA -0.423 61.673 62.100 -0.006 0.000 1.091 261 T CB 0.189 69.058 68.868 0.002 0.000 0.896 261 T HN 0.551 nan 8.240 nan 0.000 0.515 262 V N 0.683 120.582 119.914 -0.024 0.000 3.102 262 V HA 0.581 4.692 4.120 -0.016 0.000 0.312 262 V C 0.101 176.182 176.094 -0.022 0.000 1.135 262 V CA -0.905 61.381 62.300 -0.023 0.000 1.022 262 V CB 2.339 34.143 31.823 -0.032 0.000 1.056 262 V HN 0.557 nan 8.190 nan 0.000 0.436 263 D N 1.029 121.422 120.400 -0.013 0.000 2.271 263 D HA 0.141 4.771 4.640 -0.016 0.000 0.206 263 D C 0.789 177.077 176.300 -0.021 0.000 0.967 263 D CA 1.558 55.548 54.000 -0.016 0.000 0.867 263 D CB 0.816 41.609 40.800 -0.012 0.000 0.960 263 D HN 0.869 nan 8.370 nan 0.000 0.509 264 S N -0.542 115.167 115.700 0.014 0.000 2.550 264 S HA 0.645 5.105 4.470 -0.016 0.000 0.270 264 S C -1.001 173.607 174.600 0.014 0.000 1.145 264 S CA -0.940 57.271 58.200 0.018 0.000 0.852 264 S CB 2.202 65.476 63.200 0.123 0.000 1.119 264 S HN -0.001 nan 8.310 nan 0.000 0.465 265 L N 1.899 123.035 121.223 -0.145 0.000 2.386 265 L HA 0.631 4.961 4.340 -0.016 0.000 0.271 265 L C -1.432 175.253 176.870 -0.309 0.000 0.993 265 L CA -0.771 53.923 54.840 -0.243 0.000 0.819 265 L CB 1.996 43.869 42.059 -0.309 0.000 1.294 265 L HN 0.825 nan 8.230 nan 0.000 0.414 266 F N 3.941 123.633 119.950 -0.429 0.000 2.410 266 F HA 0.569 5.086 4.527 -0.017 0.000 0.349 266 F C -1.014 174.830 175.800 0.074 0.000 1.117 266 F CA -0.455 57.372 58.000 -0.289 0.000 1.104 266 F CB 0.923 39.768 39.000 -0.258 0.000 1.122 266 F HN 0.180 nan 8.300 nan 0.000 0.483 267 L N 6.484 127.276 121.223 -0.718 0.000 2.319 267 L HA 0.643 4.974 4.340 -0.016 0.000 0.281 267 L C -0.016 176.315 176.870 -0.899 0.000 1.005 267 L CA -0.295 54.239 54.840 -0.510 0.000 0.828 267 L CB 1.342 43.269 42.059 -0.220 0.000 1.227 267 L HN 0.791 nan 8.230 nan 0.000 0.415 268 A N 3.147 125.600 122.820 -0.612 0.000 2.271 268 A HA 0.614 4.924 4.320 -0.016 0.000 0.288 268 A C -0.079 177.167 177.584 -0.564 0.000 1.094 268 A CA -0.578 51.195 52.037 -0.440 0.000 0.828 268 A CB 0.606 19.650 19.000 0.074 0.000 1.091 268 A HN 0.377 nan 8.150 nan 0.000 0.493 269 V N 1.429 120.877 119.914 -0.776 0.000 2.452 269 V HA 0.364 4.475 4.120 -0.016 0.000 0.286 269 V C 1.540 177.341 176.094 -0.488 0.000 0.995 269 V CA 1.999 63.916 62.300 -0.639 0.000 1.116 269 V CB -0.481 31.012 31.823 -0.551 0.000 0.954 269 V HN 1.868 nan 8.190 nan 0.000 0.473 270 G N 3.612 112.042 108.800 -0.617 0.000 2.232 270 G HA2 -0.191 3.759 3.960 -0.016 0.000 0.226 270 G HA3 -0.191 3.759 3.960 -0.016 0.000 0.226 270 G C 0.186 174.826 174.900 -0.433 0.000 0.996 270 G CA -0.081 44.714 45.100 -0.508 0.000 0.626 270 G HN 0.604 nan 8.290 nan 0.000 0.509 271 Q N 0.326 119.887 119.800 -0.398 0.000 2.327 271 Q HA 0.644 4.975 4.340 -0.016 0.000 0.254 271 Q C 0.237 175.975 176.000 -0.436 0.000 0.952 271 Q CA 0.116 55.700 55.803 -0.365 0.000 0.884 271 Q CB 0.760 29.291 28.738 -0.345 0.000 1.224 271 Q HN 0.377 nan 8.270 nan 0.000 0.422 272 R N 0.990 121.230 120.500 -0.432 0.000 2.854 272 R HA 0.567 4.897 4.340 -0.016 0.000 0.271 272 R C -1.562 174.495 176.300 -0.405 0.000 0.996 272 R CA -0.518 55.380 56.100 -0.337 0.000 0.961 272 R CB 1.282 31.442 30.300 -0.233 0.000 1.182 272 R HN 0.473 nan 8.270 nan 0.000 0.479 273 Y N -0.011 120.241 120.300 -0.080 0.000 2.323 273 Y HA 0.246 4.787 4.550 -0.015 0.000 0.322 273 Y C -1.118 174.756 175.900 -0.044 0.000 1.133 273 Y CA -1.199 56.872 58.100 -0.049 0.000 1.093 273 Y CB 1.833 40.276 38.460 -0.029 0.000 1.203 273 Y HN 0.487 nan 8.280 nan 0.000 0.427 274 D N 3.509 123.984 120.400 0.125 0.000 2.313 274 D HA 0.457 5.088 4.640 -0.016 0.000 0.239 274 D C -0.369 175.944 176.300 0.022 0.000 1.142 274 D CA 0.042 54.056 54.000 0.024 0.000 0.847 274 D CB 1.384 42.164 40.800 -0.033 0.000 1.082 274 D HN 0.289 nan 8.370 nan 0.000 0.480 275 V N -0.038 119.871 119.914 -0.009 0.000 2.815 275 V HA 0.685 4.796 4.120 -0.016 0.000 0.314 275 V C -0.233 175.830 176.094 -0.051 0.000 1.064 275 V CA -0.882 61.407 62.300 -0.017 0.000 0.952 275 V CB 2.095 33.919 31.823 0.001 0.000 1.020 275 V HN 0.138 nan 8.190 nan 0.000 0.439 276 V N 4.775 124.674 119.914 -0.024 0.000 2.357 276 V HA 0.507 4.617 4.120 -0.016 0.000 0.284 276 V C -0.152 175.958 176.094 0.027 0.000 1.018 276 V CA -0.213 62.084 62.300 -0.006 0.000 0.841 276 V CB 1.194 33.036 31.823 0.032 0.000 0.991 276 V HN 0.779 nan 8.190 nan 0.000 0.437 277 I N 4.235 124.835 120.570 0.050 0.000 2.355 277 I HA 0.379 4.539 4.170 -0.016 0.000 0.288 277 I C -0.697 175.506 176.117 0.144 0.000 0.999 277 I CA -0.581 60.758 61.300 0.066 0.000 1.163 277 I CB 1.716 39.715 38.000 -0.002 0.000 1.316 277 I HN 0.486 nan 8.210 nan 0.000 0.454 278 D N 6.070 126.555 120.400 0.140 0.000 2.295 278 D HA 0.241 4.872 4.640 -0.016 0.000 0.248 278 D C 0.432 176.857 176.300 0.208 0.000 1.154 278 D CA -0.092 53.998 54.000 0.150 0.000 0.857 278 D CB 1.819 42.678 40.800 0.097 0.000 1.117 278 D HN 0.552 nan 8.370 nan 0.000 0.468 279 A N 2.083 125.021 122.820 0.196 0.000 3.051 279 A HA 0.155 4.466 4.320 -0.016 0.000 0.257 279 A C 1.347 179.093 177.584 0.270 0.000 1.785 279 A CA -0.259 51.865 52.037 0.144 0.000 1.420 279 A CB -0.576 18.364 19.000 -0.099 0.000 1.063 279 A HN 0.427 nan 8.150 nan 0.000 0.630 280 S N -0.211 115.627 115.700 0.230 0.000 2.528 280 S HA 0.129 4.589 4.470 -0.016 0.000 0.219 280 S C 1.037 175.682 174.600 0.076 0.000 0.985 280 S CA -0.242 58.032 58.200 0.124 0.000 0.914 280 S CB 0.275 63.501 63.200 0.043 0.000 0.776 280 S HN 0.567 nan 8.310 nan 0.000 0.526 281 R N 1.539 122.087 120.500 0.080 0.000 2.527 281 R HA 0.703 5.034 4.340 -0.016 0.000 0.243 281 R C 0.321 176.568 176.300 -0.089 0.000 1.206 281 R CA -0.198 55.847 56.100 -0.091 0.000 1.134 281 R CB -0.253 29.801 30.300 -0.410 0.000 1.347 281 R HN 0.289 nan 8.270 nan 0.000 0.580 282 A N 1.855 124.607 122.820 -0.112 0.000 2.511 282 A HA 0.247 4.558 4.320 -0.016 0.000 0.242 282 A C -1.950 175.399 177.584 -0.392 0.000 1.069 282 A CA -0.913 51.035 52.037 -0.147 0.000 0.763 282 A CB -0.513 18.449 19.000 -0.064 0.000 1.001 282 A HN 0.276 nan 8.150 nan 0.000 0.498 283 P HA 0.179 nan 4.420 nan 0.000 0.257 283 P C -0.797 176.317 177.300 -0.309 0.000 1.227 283 P CA 0.920 63.803 63.100 -0.361 0.000 0.981 283 P CB 0.261 31.899 31.700 -0.102 0.000 1.044 284 D N 2.047 122.198 120.400 -0.414 0.000 2.713 284 D HA 0.235 4.866 4.640 -0.016 0.000 0.306 284 D C -1.111 175.011 176.300 -0.296 0.000 1.299 284 D CA -0.593 53.175 54.000 -0.387 0.000 0.823 284 D CB 1.112 41.536 40.800 -0.627 0.000 1.353 284 D HN -0.020 nan 8.370 nan 0.000 0.447 285 N N 0.703 119.185 118.700 -0.363 0.000 2.421 285 N HA 0.349 5.080 4.740 -0.016 0.000 0.285 285 N C -1.100 174.140 175.510 -0.450 0.000 1.027 285 N CA -0.057 52.870 53.050 -0.204 0.000 0.918 285 N CB 1.019 39.381 38.487 -0.209 0.000 1.152 285 N HN 0.283 nan 8.380 nan 0.000 0.485 286 Y N -0.119 120.180 120.300 -0.001 0.000 2.446 286 Y HA 0.328 4.869 4.550 -0.016 0.000 0.345 286 Y C -0.159 175.778 175.900 0.060 0.000 0.984 286 Y CA -0.937 57.166 58.100 0.005 0.000 1.058 286 Y CB 1.356 39.899 38.460 0.139 0.000 1.220 286 Y HN 0.420 nan 8.280 nan 0.000 0.455 287 W N 3.327 124.742 121.300 0.192 0.000 2.238 287 W HA 0.294 4.945 4.660 -0.015 0.000 0.321 287 W C -0.585 176.011 176.519 0.130 0.000 1.293 287 W CA -0.446 56.971 57.345 0.121 0.000 1.204 287 W CB 0.531 30.005 29.460 0.024 0.000 1.167 287 W HN 0.406 nan 8.180 nan 0.000 0.553 288 F N 4.590 124.723 119.950 0.305 0.000 2.361 288 F HA 0.356 4.873 4.527 -0.016 0.000 0.364 288 F C -0.406 175.441 175.800 0.077 0.000 1.117 288 F CA -0.768 57.275 58.000 0.072 0.000 1.071 288 F CB 0.170 39.251 39.000 0.135 0.000 1.188 288 F HN 0.254 nan 8.300 nan 0.000 0.464 289 N N 3.782 122.307 118.700 -0.292 0.000 2.443 289 N HA 0.510 5.240 4.740 -0.016 0.000 0.295 289 N C -1.405 173.865 175.510 -0.401 0.000 1.076 289 N CA -0.602 52.291 53.050 -0.261 0.000 0.919 289 N CB 2.185 40.560 38.487 -0.185 0.000 1.176 289 N HN 0.272 nan 8.380 nan 0.000 0.487 290 V N 2.023 121.753 119.914 -0.306 0.000 2.293 290 V HA 0.375 4.486 4.120 -0.016 0.000 0.275 290 V C 0.141 176.012 176.094 -0.372 0.000 1.021 290 V CA -0.498 61.556 62.300 -0.410 0.000 0.815 290 V CB 0.372 31.890 31.823 -0.508 0.000 1.025 290 V HN 0.874 nan 8.190 nan 0.000 0.448 291 T N 1.344 115.679 114.554 -0.366 0.000 2.922 291 T HA 0.798 5.138 4.350 -0.016 0.000 0.281 291 T C -0.818 173.586 174.700 -0.493 0.000 1.005 291 T CA -0.645 61.294 62.100 -0.268 0.000 0.982 291 T CB 1.789 70.605 68.868 -0.087 0.000 1.158 291 T HN 0.114 nan 8.240 nan 0.000 0.566 292 F N -0.191 119.793 119.950 0.056 0.000 2.536 292 F HA 0.683 5.201 4.527 -0.015 0.000 0.322 292 F C 0.667 176.515 175.800 0.080 0.000 1.144 292 F CA -0.529 57.512 58.000 0.069 0.000 0.924 292 F CB 2.173 41.166 39.000 -0.011 0.000 1.181 292 F HN 1.063 nan 8.300 nan 0.000 0.438 293 G N 0.105 109.067 108.800 0.271 0.000 2.932 293 G HA2 0.521 4.471 3.960 -0.016 0.000 0.283 293 G HA3 0.521 4.471 3.960 -0.016 0.000 0.283 293 G C 0.552 175.554 174.900 0.170 0.000 1.336 293 G CA -0.541 44.673 45.100 0.190 0.000 1.056 293 G HN 1.241 nan 8.290 nan 0.000 0.522 294 G N -1.508 107.351 108.800 0.097 0.000 2.176 294 G HA2 -0.184 3.766 3.960 -0.016 0.000 0.253 294 G HA3 -0.184 3.766 3.960 -0.016 0.000 0.253 294 G C 0.595 175.543 174.900 0.080 0.000 0.979 294 G CA 0.670 45.806 45.100 0.060 0.000 0.641 294 G HN 1.471 nan 8.290 nan 0.000 0.530 295 Q N -2.682 117.181 119.800 0.105 0.000 2.459 295 Q HA -0.146 4.185 4.340 -0.016 0.000 0.322 295 Q C 1.335 177.413 176.000 0.130 0.000 1.427 295 Q CA 2.020 57.889 55.803 0.110 0.000 0.861 295 Q CB -2.395 26.395 28.738 0.086 0.000 1.137 295 Q HN 2.532 nan 8.270 nan 0.000 0.394 296 A N -1.863 121.046 122.820 0.148 0.000 2.829 296 A HA -0.272 4.038 4.320 -0.016 0.000 0.267 296 A C 1.601 179.279 177.584 0.157 0.000 1.370 296 A CA 2.211 54.349 52.037 0.168 0.000 0.900 296 A CB -1.769 17.414 19.000 0.304 0.000 1.044 296 A HN 1.476 nan 8.150 nan 0.000 0.691 297 A N -1.175 121.717 122.820 0.119 0.000 2.066 297 A HA 0.181 4.492 4.320 -0.016 0.000 0.218 297 A C 1.687 179.301 177.584 0.050 0.000 1.157 297 A CA 1.872 53.971 52.037 0.104 0.000 0.670 297 A CB -0.899 18.142 19.000 0.070 0.000 0.804 297 A HN 2.147 nan 8.150 nan 0.000 0.453 298 c N -3.425 115.182 118.600 0.012 0.000 2.913 298 c HA 0.657 5.218 4.570 -0.016 0.000 0.246 298 c C 0.770 174.887 174.090 0.044 0.000 1.857 298 c CA -0.520 55.733 56.329 -0.128 0.000 1.690 298 c CB -0.874 41.368 42.510 -0.447 0.000 3.235 298 c HN 1.688 nan 8.230 nan 0.000 0.475 299 G N -0.528 108.294 108.800 0.036 0.000 2.479 299 G HA2 0.516 4.466 3.960 -0.016 0.000 0.686 299 G HA3 0.516 4.466 3.960 -0.016 0.000 0.686 299 G C -0.456 173.993 174.900 -0.751 0.000 1.295 299 G CA -0.045 44.968 45.100 -0.144 0.000 0.922 299 G HN 2.174 nan 8.290 nan 0.000 0.582 300 G N -1.595 106.279 108.800 -1.544 0.000 2.451 300 G HA2 0.850 4.801 3.960 -0.016 0.000 0.292 300 G HA3 0.850 4.801 3.960 -0.016 0.000 0.292 300 G C -1.005 172.660 174.900 -2.058 0.000 1.427 300 G CA 0.916 44.343 45.100 -2.789 0.000 0.792 300 G HN 1.927 nan 8.290 nan 0.000 0.498 301 S N -1.281 113.576 115.700 -1.405 0.000 2.549 301 S HA 0.524 4.985 4.470 -0.016 0.000 0.280 301 S C 0.888 175.454 174.600 -0.057 0.000 1.109 301 S CA -0.720 57.227 58.200 -0.421 0.000 0.905 301 S CB 1.534 64.697 63.200 -0.062 0.000 1.081 301 S HN 0.557 nan 8.310 nan 0.000 0.477 302 L N 2.161 123.415 121.223 0.051 0.000 2.395 302 L HA 0.144 4.475 4.340 -0.016 0.000 0.218 302 L C 0.901 177.785 176.870 0.023 0.000 1.130 302 L CA 0.348 55.238 54.840 0.082 0.000 0.826 302 L CB -0.264 41.818 42.059 0.038 0.000 0.941 302 L HN 0.524 nan 8.230 nan 0.000 0.451 303 N N 1.250 119.950 118.700 0.000 0.000 2.406 303 N HA 0.076 4.806 4.740 -0.016 0.000 0.251 303 N C -1.554 173.931 175.510 -0.043 0.000 1.069 303 N CA -1.967 51.078 53.050 -0.008 0.000 0.947 303 N CB 1.295 39.786 38.487 0.005 0.000 1.111 303 N HN -0.088 nan 8.380 nan 0.000 0.497 304 P HA -0.054 nan 4.420 nan 0.000 0.221 304 P C -0.564 176.380 177.300 -0.594 0.000 1.150 304 P CA 1.274 64.161 63.100 -0.354 0.000 0.800 304 P CB 0.304 31.735 31.700 -0.448 0.000 0.787 305 H N -0.595 118.470 119.070 -0.007 0.000 2.380 305 H HA 0.385 4.931 4.556 -0.015 0.000 0.231 305 H C -2.521 172.750 175.328 -0.095 0.000 1.415 305 H CA -2.259 53.739 56.048 -0.082 0.000 1.433 305 H CB 0.335 30.001 29.762 -0.161 0.000 1.544 305 H HN 0.167 nan 8.280 nan 0.000 0.503 306 P HA 0.336 nan 4.420 nan 0.000 0.276 306 P C -0.427 176.856 177.300 -0.029 0.000 1.253 306 P CA -0.010 63.081 63.100 -0.014 0.000 0.766 306 P CB 1.197 32.859 31.700 -0.063 0.000 0.845 307 A N 2.658 125.518 122.820 0.066 0.000 2.569 307 A HA 0.897 5.208 4.320 -0.016 0.000 0.290 307 A C -1.403 176.401 177.584 0.367 0.000 1.136 307 A CA -0.602 51.504 52.037 0.116 0.000 0.710 307 A CB 1.705 20.573 19.000 -0.220 0.000 1.303 307 A HN 0.489 nan 8.150 nan 0.000 0.413 308 A N 0.069 123.183 122.820 0.491 0.000 2.469 308 A HA 0.812 5.122 4.320 -0.016 0.000 0.299 308 A C -0.984 176.963 177.584 0.606 0.000 1.098 308 A CA -0.485 51.875 52.037 0.538 0.000 0.737 308 A CB 0.847 20.176 19.000 0.548 0.000 1.312 308 A HN 0.767 nan 8.150 nan 0.000 0.414 309 I N 0.723 121.545 120.570 0.420 0.000 2.377 309 I HA 0.377 4.538 4.170 -0.016 0.000 0.293 309 I C -1.323 174.970 176.117 0.294 0.000 0.987 309 I CA -0.211 61.252 61.300 0.272 0.000 1.185 309 I CB 1.366 39.385 38.000 0.031 0.000 1.341 309 I HN 0.485 nan 8.210 nan 0.000 0.455 310 F N 5.035 125.032 119.950 0.079 0.000 2.375 310 F HA 0.309 4.826 4.527 -0.016 0.000 0.361 310 F C 0.333 176.208 175.800 0.125 0.000 1.117 310 F CA -0.452 57.567 58.000 0.032 0.000 1.037 310 F CB 0.571 39.561 39.000 -0.017 0.000 1.192 310 F HN 0.418 nan 8.300 nan 0.000 0.452 311 H N 4.343 123.438 119.070 0.042 0.000 2.467 311 H HA 0.260 4.807 4.556 -0.016 0.000 0.326 311 H C -1.269 174.125 175.328 0.110 0.000 1.094 311 H CA -0.530 55.564 56.048 0.077 0.000 1.253 311 H CB 0.920 30.673 29.762 -0.016 0.000 1.439 311 H HN 0.442 nan 8.280 nan 0.000 0.479 312 Y N 2.239 122.248 120.300 -0.485 0.000 2.316 312 Y HA 0.254 4.795 4.550 -0.016 0.000 0.331 312 Y C 0.589 176.085 175.900 -0.674 0.000 1.083 312 Y CA -0.157 57.716 58.100 -0.378 0.000 1.206 312 Y CB 1.010 39.389 38.460 -0.135 0.000 1.195 312 Y HN 0.713 nan 8.280 nan 0.000 0.497 313 A N 2.539 125.222 122.820 -0.229 0.000 2.524 313 A HA 0.428 4.738 4.320 -0.016 0.000 0.250 313 A C 1.347 178.913 177.584 -0.029 0.000 1.078 313 A CA 0.732 52.700 52.037 -0.114 0.000 0.761 313 A CB -0.871 18.114 19.000 -0.025 0.000 1.012 313 A HN 1.466 nan 8.150 nan 0.000 0.500 314 G N 0.921 109.735 108.800 0.023 0.000 2.241 314 G HA2 0.129 4.079 3.960 -0.016 0.000 0.244 314 G HA3 0.129 4.079 3.960 -0.016 0.000 0.244 314 G C 0.639 175.568 174.900 0.048 0.000 0.998 314 G CA 0.441 45.569 45.100 0.047 0.000 0.621 314 G HN 2.142 nan 8.290 nan 0.000 0.519 315 A N 1.464 124.295 122.820 0.017 0.000 2.304 315 A HA 0.744 5.055 4.320 -0.016 0.000 0.271 315 A C -1.107 176.563 177.584 0.144 0.000 1.091 315 A CA -0.505 51.549 52.037 0.028 0.000 0.812 315 A CB 0.318 19.289 19.000 -0.048 0.000 1.056 315 A HN 0.324 nan 8.150 nan 0.000 0.489 316 P HA 0.234 nan 4.420 nan 0.000 0.272 316 P C 0.384 177.733 177.300 0.081 0.000 1.223 316 P CA 0.198 63.335 63.100 0.062 0.000 0.784 316 P CB 0.586 32.286 31.700 0.001 0.000 0.923 317 G N -0.282 108.521 108.800 0.005 0.000 2.535 317 G HA2 0.560 4.510 3.960 -0.016 0.000 0.282 317 G HA3 0.560 4.510 3.960 -0.016 0.000 0.282 317 G C 0.179 175.030 174.900 -0.082 0.000 1.350 317 G CA -0.072 44.980 45.100 -0.081 0.000 1.039 317 G HN 0.869 nan 8.290 nan 0.000 0.509 318 G N -2.088 106.649 108.800 -0.106 0.000 2.610 318 G HA2 -0.015 3.935 3.960 -0.016 0.000 0.304 318 G HA3 -0.015 3.935 3.960 -0.016 0.000 0.304 318 G C -0.300 174.503 174.900 -0.161 0.000 1.309 318 G CA -0.410 44.633 45.100 -0.095 0.000 0.906 318 G HN 0.913 nan 8.290 nan 0.000 0.521 319 L N 1.019 122.139 121.223 -0.171 0.000 2.397 319 L HA 0.405 4.736 4.340 -0.016 0.000 0.271 319 L C -1.727 174.847 176.870 -0.493 0.000 1.148 319 L CA -1.580 53.051 54.840 -0.347 0.000 0.825 319 L CB 0.580 42.558 42.059 -0.136 0.000 1.117 319 L HN 0.323 nan 8.230 nan 0.000 0.456 320 P HA 0.047 nan 4.420 nan 0.000 0.268 320 P C 0.561 177.551 177.300 -0.517 0.000 1.205 320 P CA -0.169 62.410 63.100 -0.868 0.000 0.771 320 P CB 0.768 31.582 31.700 -1.477 0.000 0.858 321 T N -2.490 111.882 114.554 -0.304 0.000 3.051 321 T HA 0.018 4.359 4.350 -0.016 0.000 0.255 321 T C 0.563 175.248 174.700 -0.026 0.000 1.085 321 T CA 0.345 62.374 62.100 -0.119 0.000 1.109 321 T CB -0.245 68.555 68.868 -0.114 0.000 0.921 321 T HN 0.219 nan 8.240 nan 0.000 0.488 322 D N 1.788 122.160 120.400 -0.047 0.000 2.380 322 D HA 0.203 4.834 4.640 -0.016 0.000 0.230 322 D C 0.752 177.190 176.300 0.230 0.000 1.154 322 D CA -0.258 53.778 54.000 0.060 0.000 0.859 322 D CB 1.091 41.914 40.800 0.039 0.000 1.045 322 D HN 0.313 nan 8.370 nan 0.000 0.495 323 E N 1.996 122.315 120.200 0.199 0.000 2.409 323 E HA 0.110 4.451 4.350 -0.016 0.000 0.198 323 E C 1.133 177.797 176.600 0.107 0.000 1.024 323 E CA 0.362 56.866 56.400 0.172 0.000 0.861 323 E CB 0.048 29.764 29.700 0.027 0.000 0.788 323 E HN 0.760 nan 8.360 nan 0.000 0.521 324 G N 1.165 110.036 108.800 0.118 0.000 2.855 324 G HA2 -0.255 3.696 3.960 -0.016 0.000 0.352 324 G HA3 -0.255 3.696 3.960 -0.016 0.000 0.352 324 G C -0.011 174.911 174.900 0.037 0.000 1.415 324 G CA -0.251 44.900 45.100 0.085 0.000 0.871 324 G HN 0.199 nan 8.290 nan 0.000 0.543 325 T N -0.224 114.348 114.554 0.030 0.000 2.795 325 T HA 0.657 4.998 4.350 -0.016 0.000 0.282 325 T C -2.187 172.518 174.700 0.008 0.000 0.980 325 T CA -1.172 60.938 62.100 0.016 0.000 1.012 325 T CB 1.706 70.583 68.868 0.015 0.000 0.936 325 T HN 0.584 nan 8.240 nan 0.000 0.457 326 P HA 0.233 nan 4.420 nan 0.000 0.264 326 P C -1.843 175.464 177.300 0.012 0.000 1.193 326 P CA -0.824 62.284 63.100 0.014 0.000 0.763 326 P CB -0.130 31.587 31.700 0.028 0.000 0.810 327 P HA 0.062 nan 4.420 nan 0.000 0.275 327 P C -0.694 176.628 177.300 0.037 0.000 1.266 327 P CA -0.264 62.850 63.100 0.024 0.000 0.793 327 P CB 0.497 32.215 31.700 0.030 0.000 1.074 328 V N 1.036 120.964 119.914 0.022 0.000 2.655 328 V HA -0.015 4.096 4.120 -0.016 0.000 0.300 328 V C 0.972 177.072 176.094 0.010 0.000 1.044 328 V CA 0.098 62.378 62.300 -0.034 0.000 1.095 328 V CB -0.166 31.572 31.823 -0.142 0.000 0.952 328 V HN 0.559 nan 8.190 nan 0.000 0.485 329 D N 2.912 123.311 120.400 -0.002 0.000 2.342 329 D HA 0.011 4.641 4.640 -0.016 0.000 0.260 329 D C 1.139 177.428 176.300 -0.018 0.000 1.278 329 D CA 0.146 54.171 54.000 0.041 0.000 0.910 329 D CB 0.289 41.105 40.800 0.026 0.000 1.079 329 D HN 0.619 nan 8.370 nan 0.000 0.496 330 H N 3.246 122.293 119.070 -0.039 0.000 2.555 330 H HA -0.026 4.521 4.556 -0.016 0.000 0.269 330 H C 0.446 175.625 175.328 -0.249 0.000 0.988 330 H CA 0.348 56.318 56.048 -0.130 0.000 1.178 330 H CB 0.523 30.215 29.762 -0.115 0.000 1.373 330 H HN 0.531 nan 8.280 nan 0.000 0.588 331 Q N -0.940 118.814 119.800 -0.076 0.000 2.453 331 Q HA -0.186 4.145 4.340 -0.016 0.000 0.294 331 Q C 0.518 176.385 176.000 -0.221 0.000 1.295 331 Q CA 0.839 56.577 55.803 -0.107 0.000 0.853 331 Q CB -2.649 26.043 28.738 -0.076 0.000 1.193 331 Q HN 0.699 nan 8.270 nan 0.000 0.461 332 c N -1.592 116.784 118.600 -0.374 0.000 4.268 332 c HA -0.221 4.340 4.570 -0.016 0.000 0.299 332 c C 0.598 174.285 174.090 -0.673 0.000 1.429 332 c CA 0.925 56.935 56.329 -0.531 0.000 2.018 332 c CB -2.287 40.108 42.510 -0.192 0.000 1.277 332 c HN 0.501 nan 8.230 nan 0.000 0.767 333 L N 1.157 121.810 121.223 -0.950 0.000 2.410 333 L HA 0.526 4.857 4.340 -0.016 0.000 0.270 333 L C -0.006 176.673 176.870 -0.317 0.000 0.983 333 L CA -0.450 54.116 54.840 -0.457 0.000 0.822 333 L CB 1.446 43.374 42.059 -0.219 0.000 1.285 333 L HN 0.244 nan 8.230 nan 0.000 0.409 334 D N 0.162 120.639 120.400 0.127 0.000 2.304 334 D HA 0.067 4.697 4.640 -0.016 0.000 0.247 334 D C 0.096 176.539 176.300 0.240 0.000 1.089 334 D CA -0.388 53.843 54.000 0.385 0.000 0.910 334 D CB 1.694 42.760 40.800 0.444 0.000 1.199 334 D HN 0.316 nan 8.370 nan 0.000 0.426 335 T N 1.097 115.815 114.554 0.274 0.000 2.888 335 T HA 0.136 4.477 4.350 -0.016 0.000 0.301 335 T C 0.969 175.768 174.700 0.165 0.000 1.001 335 T CA -0.379 61.830 62.100 0.182 0.000 1.147 335 T CB -0.076 68.887 68.868 0.158 0.000 0.931 335 T HN 0.354 nan 8.240 nan 0.000 0.541 336 L N 4.233 125.520 121.223 0.108 0.000 2.791 336 L HA 0.268 4.599 4.340 -0.016 0.000 0.239 336 L C 1.252 178.171 176.870 0.081 0.000 1.203 336 L CA -0.123 54.776 54.840 0.099 0.000 1.002 336 L CB 0.078 42.180 42.059 0.072 0.000 1.295 336 L HN 0.637 nan 8.230 nan 0.000 0.504 337 D N 0.415 120.862 120.400 0.079 0.000 2.305 337 D HA -0.011 4.620 4.640 -0.016 0.000 0.206 337 D C 1.033 177.375 176.300 0.070 0.000 0.974 337 D CA 0.538 54.574 54.000 0.060 0.000 0.871 337 D CB 0.492 41.318 40.800 0.044 0.000 0.947 337 D HN 0.202 nan 8.370 nan 0.000 0.516 338 V N 0.783 120.755 119.914 0.097 0.000 2.540 338 V HA 0.160 4.271 4.120 -0.016 0.000 0.297 338 V C 0.222 176.370 176.094 0.091 0.000 1.024 338 V CA -0.235 62.127 62.300 0.104 0.000 1.105 338 V CB 0.390 32.305 31.823 0.154 0.000 0.938 338 V HN -0.082 nan 8.190 nan 0.000 0.482 339 R N 4.818 125.365 120.500 0.078 0.000 2.337 339 R HA 0.483 4.814 4.340 -0.016 0.000 0.319 339 R C -2.818 173.526 176.300 0.074 0.000 0.954 339 R CA -2.280 53.862 56.100 0.069 0.000 0.840 339 R CB 1.607 31.940 30.300 0.056 0.000 1.164 339 R HN 0.512 nan 8.270 nan 0.000 0.472 340 P HA -0.050 nan 4.420 nan 0.000 0.266 340 P C 1.057 178.409 177.300 0.086 0.000 1.193 340 P CA -0.032 63.120 63.100 0.087 0.000 0.770 340 P CB 0.813 32.569 31.700 0.095 0.000 0.836 341 V N 2.581 122.556 119.914 0.100 0.000 2.307 341 V HA -0.119 3.992 4.120 -0.016 0.000 0.245 341 V C 1.061 177.215 176.094 0.101 0.000 1.045 341 V CA 1.535 63.897 62.300 0.103 0.000 1.024 341 V CB -0.344 31.554 31.823 0.126 0.000 0.651 341 V HN 0.304 nan 8.190 nan 0.000 0.449 342 V N 3.805 123.786 119.914 0.111 0.000 2.368 342 V HA 0.266 4.377 4.120 -0.016 0.000 0.266 342 V C -1.847 174.279 176.094 0.054 0.000 1.045 342 V CA -1.474 60.869 62.300 0.071 0.000 0.899 342 V CB 0.781 32.615 31.823 0.019 0.000 1.006 342 V HN 0.376 nan 8.190 nan 0.000 0.470 343 P HA 0.473 nan 4.420 nan 0.000 0.276 343 P C -0.835 176.495 177.300 0.050 0.000 1.244 343 P CA -0.661 62.467 63.100 0.046 0.000 0.801 343 P CB 1.393 33.117 31.700 0.040 0.000 1.006 344 R N 0.313 120.835 120.500 0.037 0.000 2.725 344 R HA 0.618 4.948 4.340 -0.016 0.000 0.277 344 R C -0.812 175.440 176.300 -0.080 0.000 0.987 344 R CA -0.725 55.392 56.100 0.028 0.000 0.901 344 R CB 2.021 32.362 30.300 0.069 0.000 1.207 344 R HN 0.456 nan 8.270 nan 0.000 0.463 345 S N 0.717 116.333 115.700 -0.140 0.000 2.557 345 S HA 0.617 5.078 4.470 -0.016 0.000 0.291 345 S C -0.732 173.654 174.600 -0.356 0.000 1.116 345 S CA -0.760 57.328 58.200 -0.186 0.000 0.992 345 S CB 2.016 65.172 63.200 -0.074 0.000 1.028 345 S HN 0.399 nan 8.310 nan 0.000 0.484 346 V N 0.923 120.630 119.914 -0.345 0.000 2.841 346 V HA 0.743 4.854 4.120 -0.016 0.000 0.310 346 V C -3.219 172.817 176.094 -0.097 0.000 1.090 346 V CA -2.788 59.304 62.300 -0.347 0.000 0.930 346 V CB 1.367 32.881 31.823 -0.514 0.000 1.014 346 V HN 0.561 nan 8.190 nan 0.000 0.425 347 P HA 0.343 nan 4.420 nan 0.000 0.281 347 P C 0.736 178.017 177.300 -0.031 0.000 1.286 347 P CA -0.143 62.949 63.100 -0.013 0.000 0.772 347 P CB 1.321 33.016 31.700 -0.008 0.000 0.862 348 V N 1.247 121.147 119.914 -0.023 0.000 3.471 348 V HA -0.043 4.068 4.120 -0.016 0.000 0.258 348 V C 1.613 177.704 176.094 -0.005 0.000 1.192 348 V CA 0.816 63.103 62.300 -0.022 0.000 1.116 348 V CB -0.978 30.857 31.823 0.020 0.000 0.792 348 V HN 0.423 nan 8.190 nan 0.000 0.459 349 N N 2.926 121.619 118.700 -0.010 0.000 2.309 349 N HA -0.173 4.558 4.740 -0.016 0.000 0.182 349 N C 1.730 177.226 175.510 -0.023 0.000 1.018 349 N CA 1.721 54.771 53.050 -0.001 0.000 0.876 349 N CB -0.428 38.054 38.487 -0.008 0.000 0.972 349 N HN 0.685 nan 8.380 nan 0.000 0.434 350 S N -0.420 115.238 115.700 -0.071 0.000 2.561 350 S HA 0.016 4.476 4.470 -0.016 0.000 0.225 350 S C 0.484 174.979 174.600 -0.175 0.000 0.977 350 S CA -0.594 57.535 58.200 -0.118 0.000 0.926 350 S CB -0.754 62.366 63.200 -0.134 0.000 0.769 350 S HN 0.302 nan 8.310 nan 0.000 0.533 351 F N 2.923 122.687 119.950 -0.311 0.000 2.538 351 F HA 0.461 4.978 4.527 -0.017 0.000 0.371 351 F C -0.412 175.268 175.800 -0.201 0.000 1.087 351 F CA -0.517 57.270 58.000 -0.355 0.000 1.250 351 F CB 0.693 39.470 39.000 -0.371 0.000 1.110 351 F HN -0.085 nan 8.300 nan 0.000 0.570 352 V N 6.663 125.848 119.914 -1.214 0.000 2.638 352 V HA 0.218 4.329 4.120 -0.016 0.000 0.306 352 V C -0.427 174.928 176.094 -1.232 0.000 1.052 352 V CA -1.430 60.338 62.300 -0.887 0.000 0.885 352 V CB 1.745 33.292 31.823 -0.459 0.000 0.999 352 V HN 0.668 nan 8.190 nan 0.000 0.424 353 K N 5.343 125.250 120.400 -0.822 0.000 2.363 353 K HA 0.415 4.726 4.320 -0.016 0.000 0.289 353 K C -0.292 176.131 176.600 -0.295 0.000 1.063 353 K CA -0.079 55.904 56.287 -0.507 0.000 0.967 353 K CB 0.339 32.729 32.500 -0.183 0.000 0.987 353 K HN 0.660 nan 8.250 nan 0.000 0.473 354 R N 3.895 124.245 120.500 -0.250 0.000 2.837 354 R HA 0.235 4.566 4.340 -0.016 0.000 0.271 354 R C -2.078 174.182 176.300 -0.065 0.000 0.993 354 R CA -2.191 53.821 56.100 -0.148 0.000 0.931 354 R CB 1.486 31.683 30.300 -0.171 0.000 1.206 354 R HN 0.350 nan 8.270 nan 0.000 0.474 355 P HA -0.188 nan 4.420 nan 0.000 0.216 355 P C 0.359 177.696 177.300 0.061 0.000 1.150 355 P CA 1.355 64.470 63.100 0.024 0.000 0.837 355 P CB 0.157 31.870 31.700 0.022 0.000 0.786 356 D N -1.188 119.235 120.400 0.039 0.000 2.363 356 D HA -0.091 4.540 4.640 -0.016 0.000 0.226 356 D C 0.698 177.045 176.300 0.077 0.000 1.020 356 D CA 0.586 54.639 54.000 0.088 0.000 0.892 356 D CB -1.130 39.707 40.800 0.061 0.000 0.900 356 D HN 0.298 nan 8.370 nan 0.000 0.531 357 N N -1.391 117.302 118.700 -0.011 0.000 2.143 357 N HA 0.033 4.764 4.740 -0.016 0.000 0.222 357 N C -0.717 174.871 175.510 0.131 0.000 1.264 357 N CA -0.331 52.607 53.050 -0.187 0.000 0.897 357 N CB 0.366 38.648 38.487 -0.341 0.000 1.092 357 N HN -0.164 nan 8.380 nan 0.000 0.516 358 T N 1.351 116.019 114.554 0.190 0.000 2.771 358 T HA 0.464 4.805 4.350 -0.016 0.000 0.281 358 T C -0.495 174.359 174.700 0.256 0.000 0.982 358 T CA -0.460 61.765 62.100 0.209 0.000 0.978 358 T CB 1.359 70.299 68.868 0.119 0.000 0.930 358 T HN 0.083 nan 8.240 nan 0.000 0.447 359 L N 5.673 127.063 121.223 0.279 0.000 2.356 359 L HA 0.355 4.685 4.340 -0.016 0.000 0.264 359 L C -2.556 174.435 176.870 0.202 0.000 1.029 359 L CA -2.124 52.861 54.840 0.241 0.000 0.897 359 L CB 1.290 43.521 42.059 0.286 0.000 1.256 359 L HN 0.307 nan 8.230 nan 0.000 0.444 360 P HA 0.138 nan 4.420 nan 0.000 0.287 360 P C -0.421 176.960 177.300 0.135 0.000 1.294 360 P CA -0.219 62.970 63.100 0.148 0.000 0.776 360 P CB 1.356 33.128 31.700 0.119 0.000 0.889 361 V N 3.896 123.902 119.914 0.155 0.000 2.385 361 V HA 0.572 4.683 4.120 -0.016 0.000 0.269 361 V C 0.501 176.711 176.094 0.193 0.000 1.043 361 V CA -0.107 62.288 62.300 0.159 0.000 0.906 361 V CB 0.399 32.305 31.823 0.139 0.000 0.995 361 V HN 0.635 nan 8.190 nan 0.000 0.467 362 A N 5.338 128.261 122.820 0.172 0.000 2.401 362 A HA 0.878 5.189 4.320 -0.016 0.000 0.310 362 A C -1.207 176.378 177.584 0.002 0.000 1.075 362 A CA -0.667 51.424 52.037 0.090 0.000 0.746 362 A CB 1.639 20.660 19.000 0.035 0.000 1.277 362 A HN 0.758 nan 8.150 nan 0.000 0.425 363 L N 1.540 122.630 121.223 -0.221 0.000 2.280 363 L HA 0.541 4.871 4.340 -0.016 0.000 0.287 363 L C -0.908 175.732 176.870 -0.384 0.000 1.023 363 L CA -0.178 54.304 54.840 -0.596 0.000 0.819 363 L CB 1.150 42.602 42.059 -1.012 0.000 1.212 363 L HN 0.640 nan 8.230 nan 0.000 0.420 364 D N 4.334 124.532 120.400 -0.335 0.000 2.313 364 D HA 0.270 4.901 4.640 -0.016 0.000 0.239 364 D C 0.319 176.456 176.300 -0.273 0.000 1.142 364 D CA 0.078 53.941 54.000 -0.228 0.000 0.847 364 D CB 0.974 41.686 40.800 -0.146 0.000 1.082 364 D HN 0.631 nan 8.370 nan 0.000 0.480 365 L N 2.903 123.984 121.223 -0.238 0.000 2.857 365 L HA 0.120 4.451 4.340 -0.016 0.000 0.249 365 L C 1.900 178.674 176.870 -0.160 0.000 1.172 365 L CA 0.049 54.741 54.840 -0.246 0.000 0.980 365 L CB 0.264 42.170 42.059 -0.255 0.000 1.299 365 L HN 0.434 nan 8.230 nan 0.000 0.535 366 T N -3.724 110.757 114.554 -0.123 0.000 3.051 366 T HA 0.171 4.512 4.350 -0.016 0.000 0.255 366 T C 1.055 175.714 174.700 -0.068 0.000 1.085 366 T CA 0.472 62.521 62.100 -0.084 0.000 1.109 366 T CB 0.234 69.063 68.868 -0.066 0.000 0.921 366 T HN 0.209 nan 8.240 nan 0.000 0.488 367 G N 1.377 110.134 108.800 -0.072 0.000 2.702 367 G HA2 0.533 4.483 3.960 -0.016 0.000 0.254 367 G HA3 0.533 4.483 3.960 -0.016 0.000 0.254 367 G C -0.647 174.229 174.900 -0.040 0.000 1.380 367 G CA -0.310 44.761 45.100 -0.048 0.000 1.042 367 G HN 0.493 nan 8.290 nan 0.000 0.557 368 T N 0.170 114.713 114.554 -0.020 0.000 2.791 368 T HA 0.655 4.996 4.350 -0.016 0.000 0.288 368 T C -1.868 172.839 174.700 0.012 0.000 0.999 368 T CA -1.116 60.982 62.100 -0.003 0.000 0.952 368 T CB 1.675 70.547 68.868 0.006 0.000 0.938 368 T HN 0.505 nan 8.240 nan 0.000 0.444 369 P HA 0.300 nan 4.420 nan 0.000 0.286 369 P C 0.850 178.151 177.300 0.001 0.000 1.293 369 P CA -0.801 62.316 63.100 0.029 0.000 0.770 369 P CB 0.956 32.693 31.700 0.061 0.000 1.206 370 L N -0.762 120.468 121.223 0.011 0.000 2.027 370 L HA 0.072 4.403 4.340 -0.016 0.000 0.206 370 L C 1.097 177.837 176.870 -0.216 0.000 1.074 370 L CA 1.342 56.128 54.840 -0.090 0.000 0.745 370 L CB -0.766 41.251 42.059 -0.070 0.000 0.898 370 L HN 0.219 nan 8.230 nan 0.000 0.433 371 F N -0.002 119.885 119.950 -0.106 0.000 2.406 371 F HA 0.340 4.860 4.527 -0.011 0.000 0.358 371 F C -0.268 175.451 175.800 -0.136 0.000 1.161 371 F CA -0.435 57.475 58.000 -0.150 0.000 1.185 371 F CB 0.346 39.336 39.000 -0.016 0.000 1.421 371 F HN -0.374 nan 8.300 nan 0.000 0.576 372 V N 2.880 122.690 119.914 -0.173 0.000 2.407 372 V HA 0.234 4.344 4.120 -0.016 0.000 0.291 372 V C -0.878 175.092 176.094 -0.206 0.000 1.018 372 V CA -1.132 61.118 62.300 -0.083 0.000 0.842 372 V CB 1.073 32.857 31.823 -0.064 0.000 0.996 372 V HN 0.540 nan 8.190 nan 0.000 0.426 373 W N 4.680 125.984 121.300 0.006 0.000 2.335 373 W HA 0.565 5.223 4.660 -0.004 0.000 0.307 373 W C 0.373 176.861 176.519 -0.050 0.000 1.117 373 W CA -0.496 56.823 57.345 -0.044 0.000 1.228 373 W CB 1.091 30.503 29.460 -0.080 0.000 1.240 373 W HN 0.306 nan 8.180 nan 0.000 0.468 374 K N 2.603 123.101 120.400 0.164 0.000 2.221 374 K HA 0.620 4.931 4.320 -0.016 0.000 0.258 374 K C -1.093 175.564 176.600 0.095 0.000 0.944 374 K CA -1.044 55.297 56.287 0.089 0.000 0.823 374 K CB 2.324 34.843 32.500 0.031 0.000 1.113 374 K HN 0.123 nan 8.250 nan 0.000 0.431 375 V N 3.370 123.319 119.914 0.059 0.000 2.350 375 V HA 0.150 4.261 4.120 -0.016 0.000 0.285 375 V C 0.137 176.256 176.094 0.042 0.000 1.014 375 V CA -0.751 61.581 62.300 0.052 0.000 0.831 375 V CB 0.824 32.659 31.823 0.021 0.000 1.000 375 V HN 0.939 nan 8.190 nan 0.000 0.433 376 N N 3.829 122.565 118.700 0.061 0.000 2.780 376 N HA -0.174 4.556 4.740 -0.016 0.000 0.248 376 N C 0.962 176.495 175.510 0.039 0.000 1.102 376 N CA 1.753 54.837 53.050 0.057 0.000 0.697 376 N CB -1.088 37.434 38.487 0.059 0.000 1.028 376 N HN 1.672 nan 8.380 nan 0.000 0.554 377 G N -1.790 107.031 108.800 0.035 0.000 2.143 377 G HA2 -0.165 3.785 3.960 -0.016 0.000 0.248 377 G HA3 -0.165 3.785 3.960 -0.016 0.000 0.248 377 G C -0.130 174.777 174.900 0.012 0.000 0.991 377 G CA 0.892 46.005 45.100 0.021 0.000 0.689 377 G HN 1.462 nan 8.290 nan 0.000 0.522 378 S N 0.470 116.178 115.700 0.013 0.000 2.603 378 S HA 0.503 4.963 4.470 -0.016 0.000 0.274 378 S C -0.833 173.771 174.600 0.006 0.000 1.168 378 S CA -0.030 58.172 58.200 0.004 0.000 0.963 378 S CB 1.112 64.309 63.200 -0.004 0.000 1.078 378 S HN 0.554 nan 8.310 nan 0.000 0.477 379 D N 4.266 124.670 120.400 0.007 0.000 2.277 379 D HA 0.197 4.828 4.640 -0.016 0.000 0.249 379 D C 0.459 176.753 176.300 -0.011 0.000 1.134 379 D CA -0.439 53.571 54.000 0.017 0.000 0.863 379 D CB 0.886 41.704 40.800 0.031 0.000 1.143 379 D HN 0.583 nan 8.370 nan 0.000 0.458 380 I N 1.875 122.431 120.570 -0.024 0.000 2.752 380 I HA -0.029 4.132 4.170 -0.016 0.000 0.287 380 I C 0.184 176.257 176.117 -0.073 0.000 1.188 380 I CA 0.286 61.551 61.300 -0.058 0.000 1.427 380 I CB 0.259 38.210 38.000 -0.081 0.000 1.365 380 I HN 0.417 nan 8.210 nan 0.000 0.585 381 N N 7.267 125.911 118.700 -0.093 0.000 2.732 381 N HA 0.146 4.877 4.740 -0.016 0.000 0.247 381 N C -1.050 174.373 175.510 -0.143 0.000 1.305 381 N CA -0.458 52.515 53.050 -0.129 0.000 0.762 381 N CB 1.238 39.663 38.487 -0.104 0.000 1.361 381 N HN 0.383 nan 8.380 nan 0.000 0.545 382 V N 0.110 119.919 119.914 -0.175 0.000 2.924 382 V HA 0.370 4.480 4.120 -0.016 0.000 0.305 382 V C 0.348 176.327 176.094 -0.192 0.000 1.073 382 V CA -0.232 61.985 62.300 -0.139 0.000 1.098 382 V CB 1.335 33.103 31.823 -0.093 0.000 1.000 382 V HN 0.415 nan 8.190 nan 0.000 0.484 383 D N 3.624 123.992 120.400 -0.053 0.000 2.373 383 D HA 0.248 4.878 4.640 -0.016 0.000 0.227 383 D C 0.402 176.771 176.300 0.114 0.000 1.091 383 D CA -0.511 53.480 54.000 -0.016 0.000 0.840 383 D CB 0.798 41.647 40.800 0.081 0.000 1.060 383 D HN 0.695 nan 8.370 nan 0.000 0.502 384 W N 2.792 124.072 121.300 -0.033 0.000 2.392 384 W HA 0.024 4.681 4.660 -0.005 0.000 0.279 384 W C 1.984 178.567 176.519 0.107 0.000 1.225 384 W CA 0.938 58.270 57.345 -0.021 0.000 1.233 384 W CB -0.829 28.626 29.460 -0.008 0.000 1.122 384 W HN 0.582 nan 8.180 nan 0.000 0.561 385 G N -0.521 108.475 108.800 0.328 0.000 2.453 385 G HA2 -0.108 3.843 3.960 -0.016 0.000 0.215 385 G HA3 -0.108 3.843 3.960 -0.016 0.000 0.215 385 G C 0.639 175.637 174.900 0.163 0.000 1.147 385 G CA 0.187 45.444 45.100 0.262 0.000 0.802 385 G HN 0.099 nan 8.290 nan 0.000 0.535 386 K N 1.003 121.490 120.400 0.145 0.000 2.701 386 K HA 0.373 4.684 4.320 -0.016 0.000 0.212 386 K C -2.892 173.844 176.600 0.225 0.000 1.035 386 K CA -1.689 54.667 56.287 0.116 0.000 1.048 386 K CB 2.332 34.842 32.500 0.016 0.000 1.234 386 K HN -0.030 nan 8.250 nan 0.000 0.540 387 P HA 0.051 nan 4.420 nan 0.000 0.273 387 P C 0.899 178.441 177.300 0.403 0.000 1.250 387 P CA -0.603 62.684 63.100 0.312 0.000 0.793 387 P CB 0.626 32.553 31.700 0.377 0.000 1.011 388 I N 0.547 121.274 120.570 0.262 0.000 2.493 388 I HA -0.148 4.013 4.170 -0.016 0.000 0.254 388 I C 1.801 178.027 176.117 0.182 0.000 1.160 388 I CA 1.462 62.889 61.300 0.212 0.000 1.445 388 I CB -1.060 36.895 38.000 -0.076 0.000 1.086 388 I HN 0.332 nan 8.210 nan 0.000 0.433 389 I N 0.539 121.134 120.570 0.042 0.000 2.676 389 I HA -0.210 3.951 4.170 -0.016 0.000 0.259 389 I C 2.111 178.105 176.117 -0.206 0.000 1.194 389 I CA 1.141 62.314 61.300 -0.212 0.000 1.473 389 I CB -1.142 36.532 38.000 -0.543 0.000 1.096 389 I HN 0.185 nan 8.210 nan 0.000 0.443 390 D N 0.111 120.571 120.400 0.100 0.000 2.183 390 D HA -0.194 4.437 4.640 -0.016 0.000 0.203 390 D C 2.177 178.506 176.300 0.047 0.000 0.969 390 D CA 1.261 55.352 54.000 0.152 0.000 0.842 390 D CB 0.009 40.957 40.800 0.247 0.000 0.957 390 D HN 0.270 nan 8.370 nan 0.000 0.484 391 Y N 0.047 120.405 120.300 0.095 0.000 2.200 391 Y HA -0.100 4.440 4.550 -0.016 0.000 0.290 391 Y C 2.242 178.188 175.900 0.076 0.000 1.137 391 Y CA 0.497 58.660 58.100 0.105 0.000 1.163 391 Y CB -0.076 38.522 38.460 0.229 0.000 0.988 391 Y HN 0.067 nan 8.280 nan 0.000 0.518 392 I N -0.241 120.459 120.570 0.217 0.000 2.252 392 I HA -0.259 3.902 4.170 -0.016 0.000 0.245 392 I C 2.025 178.157 176.117 0.025 0.000 1.102 392 I CA 1.582 62.940 61.300 0.098 0.000 1.385 392 I CB -1.190 36.813 38.000 0.005 0.000 1.064 392 I HN 0.295 nan 8.210 nan 0.000 0.414 393 L N 0.306 121.515 121.223 -0.023 0.000 2.395 393 L HA -0.094 4.237 4.340 -0.016 0.000 0.218 393 L C 1.925 178.795 176.870 0.000 0.000 1.130 393 L CA 1.245 56.063 54.840 -0.037 0.000 0.826 393 L CB -0.549 41.459 42.059 -0.084 0.000 0.941 393 L HN 0.346 nan 8.230 nan 0.000 0.451 394 T N -4.626 109.936 114.554 0.014 0.000 3.092 394 T HA 0.293 4.633 4.350 -0.016 0.000 0.258 394 T C 1.341 176.051 174.700 0.017 0.000 1.031 394 T CA 0.278 62.383 62.100 0.009 0.000 0.925 394 T CB 0.691 69.550 68.868 -0.015 0.000 1.036 394 T HN 0.327 nan 8.240 nan 0.000 0.544 395 G N 1.995 110.815 108.800 0.033 0.000 2.179 395 G HA2 -0.277 3.674 3.960 -0.016 0.000 0.257 395 G HA3 -0.277 3.674 3.960 -0.016 0.000 0.257 395 G C -0.063 174.854 174.900 0.029 0.000 1.010 395 G CA -0.015 45.105 45.100 0.033 0.000 0.736 395 G HN 0.703 nan 8.290 nan 0.000 0.513 396 N N 0.537 119.272 118.700 0.058 0.000 2.414 396 N HA 0.428 5.158 4.740 -0.016 0.000 0.256 396 N C 1.510 176.985 175.510 -0.058 0.000 1.029 396 N CA 0.451 53.534 53.050 0.056 0.000 0.948 396 N CB 1.000 39.568 38.487 0.136 0.000 1.102 396 N HN 0.316 nan 8.380 nan 0.000 0.496 397 T N -1.348 113.054 114.554 -0.253 0.000 3.040 397 T HA 0.120 4.461 4.350 -0.016 0.000 0.250 397 T C 0.504 174.639 174.700 -0.941 0.000 1.058 397 T CA -0.174 61.521 62.100 -0.675 0.000 0.988 397 T CB -0.099 68.595 68.868 -0.290 0.000 0.993 397 T HN 0.246 nan 8.240 nan 0.000 0.519 398 S N 2.650 118.064 115.700 -0.478 0.000 4.085 398 S HA 0.260 4.721 4.470 -0.016 0.000 0.189 398 S C -0.710 173.696 174.600 -0.322 0.000 1.392 398 S CA -0.681 57.342 58.200 -0.295 0.000 0.972 398 S CB -1.134 62.018 63.200 -0.079 0.000 1.482 398 S HN 0.466 nan 8.310 nan 0.000 0.446 399 Y N 1.627 121.793 120.300 -0.223 0.000 2.526 399 Y HA 0.276 4.815 4.550 -0.018 0.000 0.330 399 Y C -1.783 173.991 175.900 -0.210 0.000 1.156 399 Y CA -2.766 55.089 58.100 -0.409 0.000 1.419 399 Y CB -0.911 37.334 38.460 -0.358 0.000 1.250 399 Y HN 0.278 nan 8.280 nan 0.000 0.540 400 P HA 0.032 nan 4.420 nan 0.000 0.271 400 P C 0.719 178.016 177.300 -0.005 0.000 1.218 400 P CA -0.187 62.912 63.100 -0.001 0.000 0.780 400 P CB 0.916 32.627 31.700 0.018 0.000 0.901 401 V N 1.369 121.283 119.914 0.000 0.000 2.380 401 V HA -0.244 3.866 4.120 -0.016 0.000 0.251 401 V C 2.196 178.278 176.094 -0.019 0.000 1.063 401 V CA 2.311 64.609 62.300 -0.004 0.000 1.055 401 V CB -1.041 30.782 31.823 0.001 0.000 0.657 401 V HN 0.612 nan 8.190 nan 0.000 0.455 402 S N -0.789 114.897 115.700 -0.022 0.000 2.447 402 S HA -0.171 4.289 4.470 -0.016 0.000 0.233 402 S C 1.656 176.222 174.600 -0.057 0.000 1.006 402 S CA 0.967 59.146 58.200 -0.036 0.000 0.957 402 S CB -0.371 62.809 63.200 -0.034 0.000 0.773 402 S HN 0.622 nan 8.310 nan 0.000 0.507 403 D N 1.274 121.635 120.400 -0.064 0.000 2.363 403 D HA 0.020 4.651 4.640 -0.016 0.000 0.220 403 D C -0.028 176.197 176.300 -0.125 0.000 0.994 403 D CA 0.224 54.165 54.000 -0.098 0.000 0.890 403 D CB -0.159 40.571 40.800 -0.117 0.000 0.906 403 D HN 0.184 nan 8.370 nan 0.000 0.530 404 N N 0.928 119.567 118.700 -0.100 0.000 2.714 404 N HA -0.181 4.549 4.740 -0.016 0.000 0.252 404 N C -0.474 174.940 175.510 -0.160 0.000 1.014 404 N CA 0.384 53.367 53.050 -0.110 0.000 0.735 404 N CB -1.136 37.285 38.487 -0.110 0.000 0.924 404 N HN 0.337 nan 8.380 nan 0.000 0.540 405 I N 0.646 121.120 120.570 -0.159 0.000 2.505 405 I HA 0.030 4.190 4.170 -0.016 0.000 0.287 405 I C 0.686 176.728 176.117 -0.124 0.000 1.104 405 I CA -0.005 61.169 61.300 -0.210 0.000 1.387 405 I CB 0.475 38.273 38.000 -0.337 0.000 1.404 405 I HN -0.149 nan 8.210 nan 0.000 0.528 406 V N 7.438 127.273 119.914 -0.132 0.000 2.257 406 V HA 0.206 4.316 4.120 -0.016 0.000 0.269 406 V C 0.415 176.574 176.094 0.109 0.000 1.040 406 V CA -0.686 61.606 62.300 -0.013 0.000 0.813 406 V CB 0.901 32.630 31.823 -0.156 0.000 1.065 406 V HN 0.688 nan 8.190 nan 0.000 0.457 407 Q N 3.149 123.009 119.800 0.100 0.000 2.296 407 Q HA 0.358 4.689 4.340 -0.016 0.000 0.263 407 Q C -0.859 175.249 176.000 0.179 0.000 1.026 407 Q CA -0.124 55.745 55.803 0.111 0.000 0.912 407 Q CB 1.258 30.052 28.738 0.094 0.000 1.198 407 Q HN 0.635 nan 8.270 nan 0.000 0.407 408 V N 5.161 125.185 119.914 0.183 0.000 2.293 408 V HA 0.099 4.209 4.120 -0.016 0.000 0.275 408 V C 0.095 176.252 176.094 0.106 0.000 1.021 408 V CA -0.474 61.930 62.300 0.173 0.000 0.815 408 V CB 1.269 33.191 31.823 0.164 0.000 1.025 408 V HN 0.832 nan 8.190 nan 0.000 0.448 409 D N 2.988 123.439 120.400 0.085 0.000 2.348 409 D HA 0.103 4.734 4.640 -0.016 0.000 0.211 409 D C 1.304 177.625 176.300 0.034 0.000 0.998 409 D CA 0.450 54.486 54.000 0.060 0.000 0.873 409 D CB 0.667 41.501 40.800 0.058 0.000 0.925 409 D HN 0.663 nan 8.370 nan 0.000 0.524 410 A N 1.129 123.959 122.820 0.017 0.000 2.546 410 A HA 0.169 4.480 4.320 -0.016 0.000 0.243 410 A C 0.350 177.917 177.584 -0.028 0.000 1.063 410 A CA 0.048 52.076 52.037 -0.015 0.000 0.757 410 A CB 0.383 19.356 19.000 -0.045 0.000 0.991 410 A HN -0.033 nan 8.150 nan 0.000 0.503 411 V N 3.844 123.743 119.914 -0.025 0.000 2.364 411 V HA 0.233 4.343 4.120 -0.016 0.000 0.272 411 V C 0.645 176.703 176.094 -0.060 0.000 1.036 411 V CA 0.527 62.811 62.300 -0.027 0.000 0.880 411 V CB 0.572 32.391 31.823 -0.006 0.000 0.991 411 V HN 1.115 nan 8.190 nan 0.000 0.460 412 D N 2.929 123.275 120.400 -0.090 0.000 2.882 412 D HA -0.167 4.464 4.640 -0.016 0.000 0.229 412 D C 0.382 176.545 176.300 -0.229 0.000 1.167 412 D CA 1.164 55.074 54.000 -0.150 0.000 0.759 412 D CB -0.095 40.648 40.800 -0.096 0.000 1.088 412 D HN 0.619 nan 8.370 nan 0.000 0.425 413 Q N -0.909 118.753 119.800 -0.229 0.000 2.297 413 Q HA 0.456 4.786 4.340 -0.016 0.000 0.268 413 Q C -0.114 175.683 176.000 -0.339 0.000 1.045 413 Q CA -0.539 55.136 55.803 -0.214 0.000 0.861 413 Q CB 0.547 29.241 28.738 -0.074 0.000 1.344 413 Q HN 0.211 nan 8.270 nan 0.000 0.452 414 W N 1.421 122.602 121.300 -0.199 0.000 2.238 414 W HA 0.287 4.937 4.660 -0.016 0.000 0.321 414 W C 0.421 176.647 176.519 -0.488 0.000 1.293 414 W CA -0.078 57.042 57.345 -0.374 0.000 1.204 414 W CB 0.802 30.030 29.460 -0.386 0.000 1.167 414 W HN 0.366 nan 8.180 nan 0.000 0.553 415 T N 0.534 114.818 114.554 -0.451 0.000 2.812 415 T HA 0.468 4.809 4.350 -0.016 0.000 0.282 415 T C -1.146 173.131 174.700 -0.705 0.000 0.990 415 T CA -0.919 60.877 62.100 -0.508 0.000 0.960 415 T CB 0.506 69.116 68.868 -0.429 0.000 0.948 415 T HN 0.194 nan 8.240 nan 0.000 0.438 416 Y N 1.505 121.461 120.300 -0.573 0.000 2.327 416 Y HA 0.554 5.095 4.550 -0.016 0.000 0.336 416 Y C -0.488 174.855 175.900 -0.929 0.000 1.035 416 Y CA -0.977 56.809 58.100 -0.524 0.000 1.165 416 Y CB 1.015 39.344 38.460 -0.218 0.000 1.181 416 Y HN 0.672 nan 8.280 nan 0.000 0.494 417 W N 5.103 126.410 121.300 0.011 0.000 2.619 417 W HA 0.542 5.192 4.660 -0.017 0.000 0.327 417 W C -1.375 175.140 176.519 -0.007 0.000 1.027 417 W CA -0.753 56.612 57.345 0.033 0.000 1.233 417 W CB 1.330 30.797 29.460 0.013 0.000 1.370 417 W HN 0.257 nan 8.180 nan 0.000 0.453 418 L N 5.414 126.751 121.223 0.191 0.000 2.262 418 L HA 0.574 4.905 4.340 -0.016 0.000 0.288 418 L C -0.930 176.091 176.870 0.251 0.000 1.035 418 L CA -0.531 54.386 54.840 0.129 0.000 0.820 418 L CB 0.105 42.182 42.059 0.031 0.000 1.204 418 L HN 0.292 nan 8.230 nan 0.000 0.424 419 I N 4.531 125.275 120.570 0.291 0.000 2.312 419 I HA 0.324 4.484 4.170 -0.016 0.000 0.290 419 I C -0.019 176.286 176.117 0.314 0.000 1.008 419 I CA -0.140 61.346 61.300 0.311 0.000 1.226 419 I CB 1.183 39.389 38.000 0.342 0.000 1.371 419 I HN 0.539 nan 8.210 nan 0.000 0.468 420 E N 4.617 124.986 120.200 0.282 0.000 2.174 420 E HA 0.233 4.574 4.350 -0.016 0.000 0.282 420 E C -0.290 176.461 176.600 0.252 0.000 0.992 420 E CA -0.602 55.975 56.400 0.296 0.000 0.803 420 E CB 1.040 30.890 29.700 0.250 0.000 1.090 420 E HN 0.302 nan 8.360 nan 0.000 0.396 421 N N 3.455 122.307 118.700 0.255 0.000 3.188 421 N HA -0.009 4.721 4.740 -0.016 0.000 0.279 421 N C -0.955 174.666 175.510 0.185 0.000 1.213 421 N CA -0.041 53.143 53.050 0.224 0.000 1.138 421 N CB -0.286 38.314 38.487 0.188 0.000 1.417 421 N HN 0.455 nan 8.380 nan 0.000 0.526 422 D N 0.655 121.160 120.400 0.174 0.000 2.890 422 D HA -0.160 4.471 4.640 -0.016 0.000 0.226 422 D C -1.624 174.733 176.300 0.094 0.000 1.207 422 D CA -0.011 54.059 54.000 0.118 0.000 0.764 422 D CB 0.191 41.047 40.800 0.094 0.000 0.948 422 D HN 0.349 nan 8.370 nan 0.000 0.404 423 P HA -0.094 nan 4.420 nan 0.000 0.217 423 P C 0.993 178.330 177.300 0.062 0.000 1.151 423 P CA 0.859 64.020 63.100 0.103 0.000 0.828 423 P CB 0.299 32.081 31.700 0.138 0.000 0.788 424 E N -0.573 119.659 120.200 0.054 0.000 2.479 424 E HA 0.165 4.506 4.350 -0.016 0.000 0.193 424 E C 1.290 177.903 176.600 0.022 0.000 1.049 424 E CA 0.100 56.521 56.400 0.034 0.000 0.870 424 E CB -0.325 29.395 29.700 0.033 0.000 0.944 424 E HN 0.154 nan 8.360 nan 0.000 0.492 425 G N 2.272 111.083 108.800 0.019 0.000 2.634 425 G HA2 0.175 4.126 3.960 -0.016 0.000 0.255 425 G HA3 0.175 4.126 3.960 -0.016 0.000 0.255 425 G C -1.544 173.372 174.900 0.026 0.000 1.205 425 G CA -0.856 44.243 45.100 -0.000 0.000 0.884 425 G HN -0.089 nan 8.290 nan 0.000 0.549 426 P HA 0.029 nan 4.420 nan 0.000 0.214 426 P C 0.045 177.493 177.300 0.247 0.000 1.163 426 P CA 1.151 64.329 63.100 0.131 0.000 0.883 426 P CB 0.017 31.816 31.700 0.164 0.000 0.788 427 F N -3.777 116.176 119.950 0.005 0.000 2.711 427 F HA 0.775 5.291 4.527 -0.020 0.000 0.313 427 F C -1.157 174.694 175.800 0.086 0.000 1.141 427 F CA -1.639 56.386 58.000 0.041 0.000 0.941 427 F CB 0.886 39.914 39.000 0.047 0.000 1.349 427 F HN -0.384 nan 8.300 nan 0.000 0.464 428 S N 1.463 117.039 115.700 -0.207 0.000 2.548 428 S HA 0.849 5.310 4.470 -0.016 0.000 0.286 428 S C -1.575 172.949 174.600 -0.127 0.000 1.098 428 S CA -0.659 57.402 58.200 -0.232 0.000 0.930 428 S CB 1.176 64.352 63.200 -0.040 0.000 1.070 428 S HN 0.752 nan 8.310 nan 0.000 0.480 429 L N 3.827 124.960 121.223 -0.149 0.000 2.342 429 L HA 0.573 4.903 4.340 -0.016 0.000 0.271 429 L C -2.444 174.143 176.870 -0.472 0.000 1.008 429 L CA -2.577 52.180 54.840 -0.139 0.000 0.818 429 L CB 2.378 44.465 42.059 0.046 0.000 1.296 429 L HN 0.452 nan 8.230 nan 0.000 0.427 430 P HA 0.167 nan 4.420 nan 0.000 0.275 430 P C -1.364 175.677 177.300 -0.430 0.000 1.227 430 P CA -0.072 62.839 63.100 -0.316 0.000 0.781 430 P CB 0.507 32.101 31.700 -0.176 0.000 0.906 431 H N 2.641 121.729 119.070 0.030 0.000 2.589 431 H HA 0.260 4.807 4.556 -0.015 0.000 0.351 431 H C -2.315 173.083 175.328 0.117 0.000 1.074 431 H CA -2.284 53.794 56.048 0.050 0.000 1.203 431 H CB 1.722 31.447 29.762 -0.061 0.000 1.558 431 H HN 0.262 nan 8.280 nan 0.000 0.522 432 P HA 0.068 nan 4.420 nan 0.000 0.256 432 P C -0.161 177.247 177.300 0.180 0.000 1.689 432 P CA -0.464 62.802 63.100 0.277 0.000 1.124 432 P CB 0.064 31.921 31.700 0.261 0.000 1.766 433 M N 3.307 122.992 119.600 0.142 0.000 2.217 433 M HA 0.137 4.608 4.480 -0.016 0.000 0.352 433 M C 0.339 176.757 176.300 0.197 0.000 1.376 433 M CA 0.089 55.378 55.300 -0.018 0.000 1.107 433 M CB -1.029 31.522 32.600 -0.081 0.000 1.723 433 M HN 0.374 nan 8.290 nan 0.000 0.461 434 H N 2.757 121.758 119.070 -0.115 0.000 2.637 434 H HA 0.720 5.266 4.556 -0.016 0.000 0.363 434 H C -2.005 173.439 175.328 0.193 0.000 1.131 434 H CA -0.881 55.218 56.048 0.084 0.000 1.183 434 H CB 1.350 31.084 29.762 -0.046 0.000 1.637 434 H HN 0.572 nan 8.280 nan 0.000 0.531 435 L N 4.847 125.948 121.223 -0.204 0.000 2.346 435 L HA 0.378 4.709 4.340 -0.016 0.000 0.276 435 L C -0.880 175.748 176.870 -0.404 0.000 1.006 435 L CA -0.314 54.513 54.840 -0.021 0.000 0.817 435 L CB 1.193 43.418 42.059 0.277 0.000 1.272 435 L HN 0.802 nan 8.230 nan 0.000 0.421 436 H N 3.454 122.361 119.070 -0.271 0.000 2.511 436 H HA 0.365 4.912 4.556 -0.014 0.000 0.346 436 H C 0.882 175.985 175.328 -0.375 0.000 1.128 436 H CA 0.171 56.148 56.048 -0.119 0.000 1.342 436 H CB 1.304 31.188 29.762 0.202 0.000 1.470 436 H HN 0.946 nan 8.280 nan 0.000 0.546 437 G N 1.845 110.327 108.800 -0.530 0.000 2.196 437 G HA2 -0.247 3.704 3.960 -0.016 0.000 0.268 437 G HA3 -0.247 3.704 3.960 -0.016 0.000 0.268 437 G C 0.099 174.173 174.900 -1.376 0.000 0.975 437 G CA 0.449 44.700 45.100 -1.414 0.000 0.648 437 G HN 0.776 nan 8.290 nan 0.000 0.538 438 H N -0.667 117.947 119.070 -0.761 0.000 3.008 438 H HA 0.415 4.961 4.556 -0.016 0.000 0.354 438 H C -1.515 173.541 175.328 -0.454 0.000 1.252 438 H CA -0.767 54.843 56.048 -0.730 0.000 1.117 438 H CB 1.762 31.146 29.762 -0.629 0.000 1.857 438 H HN 0.144 nan 8.280 nan 0.000 0.547 439 D N 2.069 122.364 120.400 -0.175 0.000 2.344 439 D HA 0.187 4.818 4.640 -0.016 0.000 0.239 439 D C -0.198 176.096 176.300 -0.010 0.000 1.064 439 D CA -0.284 53.653 54.000 -0.105 0.000 0.829 439 D CB 1.163 42.028 40.800 0.108 0.000 1.129 439 D HN 0.186 nan 8.370 nan 0.000 0.506 440 F N 0.539 120.553 119.950 0.106 0.000 2.411 440 F HA 0.556 5.074 4.527 -0.015 0.000 0.324 440 F C -0.297 175.601 175.800 0.164 0.000 1.086 440 F CA -1.309 56.780 58.000 0.149 0.000 1.028 440 F CB 0.398 39.472 39.000 0.123 0.000 1.284 440 F HN 0.033 nan 8.300 nan 0.000 0.501 441 L N 2.396 123.910 121.223 0.485 0.000 2.272 441 L HA 0.411 4.742 4.340 -0.016 0.000 0.289 441 L C -0.734 176.304 176.870 0.281 0.000 1.032 441 L CA -1.140 53.876 54.840 0.294 0.000 0.810 441 L CB 1.601 43.727 42.059 0.111 0.000 1.205 441 L HN 0.484 nan 8.230 nan 0.000 0.422 442 V N 5.595 125.679 119.914 0.282 0.000 2.313 442 V HA 0.059 4.170 4.120 -0.016 0.000 0.252 442 V C 1.312 177.482 176.094 0.126 0.000 1.112 442 V CA -0.110 62.317 62.300 0.212 0.000 0.984 442 V CB 0.309 32.279 31.823 0.244 0.000 1.157 442 V HN 0.724 nan 8.190 nan 0.000 0.493 443 L N 3.170 124.449 121.223 0.094 0.000 2.109 443 L HA 0.328 4.659 4.340 -0.016 0.000 0.207 443 L C 1.217 178.148 176.870 0.102 0.000 1.086 443 L CA 1.214 56.098 54.840 0.073 0.000 0.760 443 L CB -0.277 41.809 42.059 0.044 0.000 0.910 443 L HN 0.765 nan 8.230 nan 0.000 0.437 444 G N -0.282 108.594 108.800 0.127 0.000 2.466 444 G HA2 0.535 4.486 3.960 -0.016 0.000 0.291 444 G HA3 0.535 4.486 3.960 -0.016 0.000 0.291 444 G C -1.679 173.239 174.900 0.030 0.000 1.460 444 G CA -0.793 44.387 45.100 0.133 0.000 0.791 444 G HN 0.167 nan 8.290 nan 0.000 0.505 445 R N -1.469 118.856 120.500 -0.292 0.000 2.752 445 R HA 0.761 5.092 4.340 -0.016 0.000 0.271 445 R C 0.001 175.541 176.300 -1.266 0.000 1.026 445 R CA -0.423 55.245 56.100 -0.719 0.000 0.901 445 R CB 0.967 31.061 30.300 -0.344 0.000 1.243 445 R HN 1.001 nan 8.270 nan 0.000 0.463 446 S N 0.548 115.307 115.700 -1.569 0.000 2.573 446 S HA 0.192 4.653 4.470 -0.016 0.000 0.277 446 S C -2.156 171.955 174.600 -0.814 0.000 1.346 446 S CA -0.897 56.509 58.200 -1.323 0.000 1.034 446 S CB 0.023 62.649 63.200 -0.955 0.000 0.879 446 S HN 0.473 nan 8.310 nan 0.000 0.528 447 P HA 0.033 nan 4.420 nan 0.000 0.261 447 P C -0.737 176.352 177.300 -0.351 0.000 1.173 447 P CA 0.308 63.055 63.100 -0.589 0.000 0.760 447 P CB 0.077 31.363 31.700 -0.691 0.000 0.783 448 D N 2.616 122.892 120.400 -0.207 0.000 2.356 448 D HA 0.100 4.730 4.640 -0.016 0.000 0.272 448 D C 0.380 176.649 176.300 -0.050 0.000 1.337 448 D CA 0.556 54.485 54.000 -0.119 0.000 0.970 448 D CB -0.140 40.599 40.800 -0.101 0.000 1.092 448 D HN 0.035 nan 8.370 nan 0.000 0.516 449 V N 0.788 120.704 119.914 0.003 0.000 3.126 449 V HA 0.725 4.836 4.120 -0.016 0.000 0.314 449 V C -2.678 173.437 176.094 0.034 0.000 1.138 449 V CA -2.605 59.732 62.300 0.062 0.000 1.034 449 V CB 1.695 33.635 31.823 0.193 0.000 1.075 449 V HN 0.081 nan 8.190 nan 0.000 0.442 450 P HA 0.306 nan 4.420 nan 0.000 0.268 450 P C 0.725 178.042 177.300 0.029 0.000 1.204 450 P CA 0.534 63.647 63.100 0.022 0.000 0.768 450 P CB 1.135 32.852 31.700 0.028 0.000 0.842 451 A N 3.923 126.750 122.820 0.013 0.000 1.978 451 A HA -0.140 4.171 4.320 -0.016 0.000 0.220 451 A C 1.828 179.440 177.584 0.048 0.000 1.170 451 A CA 2.044 54.090 52.037 0.015 0.000 0.636 451 A CB -1.217 17.776 19.000 -0.011 0.000 0.810 451 A HN 0.551 nan 8.150 nan 0.000 0.448 452 A N -1.212 121.644 122.820 0.059 0.000 2.379 452 A HA 0.389 4.699 4.320 -0.016 0.000 0.236 452 A C 1.870 179.496 177.584 0.070 0.000 1.272 452 A CA 0.806 52.891 52.037 0.081 0.000 0.886 452 A CB -0.363 18.687 19.000 0.083 0.000 0.962 452 A HN 0.324 nan 8.150 nan 0.000 0.504 453 S N 0.011 115.745 115.700 0.056 0.000 2.423 453 S HA -0.093 4.367 4.470 -0.016 0.000 0.231 453 S C 0.704 175.327 174.600 0.038 0.000 1.014 453 S CA 0.911 59.137 58.200 0.043 0.000 0.965 453 S CB -0.132 63.092 63.200 0.040 0.000 0.785 453 S HN 0.610 nan 8.310 nan 0.000 0.495 454 Q N 0.080 119.911 119.800 0.052 0.000 2.494 454 Q HA -0.182 4.149 4.340 -0.016 0.000 0.272 454 Q C -0.458 175.539 176.000 -0.005 0.000 1.145 454 Q CA 0.671 56.504 55.803 0.050 0.000 0.943 454 Q CB -2.137 26.649 28.738 0.079 0.000 1.338 454 Q HN 0.672 nan 8.270 nan 0.000 0.492 455 Q N 0.769 120.547 119.800 -0.037 0.000 2.286 455 Q HA 0.281 4.611 4.340 -0.016 0.000 0.257 455 Q C 0.164 176.010 176.000 -0.257 0.000 0.941 455 Q CA -0.243 55.460 55.803 -0.167 0.000 0.912 455 Q CB 0.866 29.506 28.738 -0.164 0.000 1.192 455 Q HN 0.031 nan 8.270 nan 0.000 0.410 456 R N 2.303 122.588 120.500 -0.358 0.000 2.540 456 R HA 0.560 4.891 4.340 -0.016 0.000 0.287 456 R C -0.881 175.106 176.300 -0.523 0.000 0.980 456 R CA -0.415 55.525 56.100 -0.267 0.000 0.966 456 R CB 0.649 30.893 30.300 -0.093 0.000 1.106 456 R HN 0.450 nan 8.270 nan 0.000 0.480 457 F N -0.081 119.963 119.950 0.156 0.000 2.574 457 F HA 0.376 4.893 4.527 -0.016 0.000 0.313 457 F C -0.261 175.768 175.800 0.382 0.000 1.130 457 F CA -0.886 57.262 58.000 0.246 0.000 0.936 457 F CB 1.963 41.116 39.000 0.255 0.000 1.219 457 F HN 0.011 nan 8.300 nan 0.000 0.445 458 V N 2.758 122.964 119.914 0.486 0.000 2.715 458 V HA 0.329 4.440 4.120 -0.016 0.000 0.310 458 V C -0.573 175.635 176.094 0.189 0.000 1.054 458 V CA -1.114 61.387 62.300 0.336 0.000 0.928 458 V CB 2.199 34.133 31.823 0.185 0.000 1.007 458 V HN 0.584 nan 8.190 nan 0.000 0.437 459 F N 3.515 123.296 119.950 -0.282 0.000 2.538 459 F HA 0.247 4.765 4.527 -0.016 0.000 0.382 459 F C 0.225 175.878 175.800 -0.246 0.000 1.069 459 F CA 0.125 57.745 58.000 -0.633 0.000 1.138 459 F CB 0.188 38.729 39.000 -0.765 0.000 1.068 459 F HN 0.590 nan 8.300 nan 0.000 0.556 460 D N 9.075 129.109 120.400 -0.611 0.000 2.453 460 D HA 0.309 4.940 4.640 -0.016 0.000 0.238 460 D C -1.791 174.144 176.300 -0.608 0.000 1.088 460 D CA -2.428 51.341 54.000 -0.384 0.000 0.854 460 D CB 1.594 42.301 40.800 -0.155 0.000 1.076 460 D HN 0.207 nan 8.370 nan 0.000 0.533 461 P HA -0.141 nan 4.420 nan 0.000 0.223 461 P C 0.942 178.122 177.300 -0.200 0.000 1.144 461 P CA 0.567 63.469 63.100 -0.330 0.000 0.783 461 P CB 0.270 31.926 31.700 -0.072 0.000 0.771 462 A N -0.124 122.600 122.820 -0.161 0.000 2.119 462 A HA -0.009 4.301 4.320 -0.016 0.000 0.217 462 A C 2.071 179.604 177.584 -0.085 0.000 1.153 462 A CA 1.883 53.863 52.037 -0.095 0.000 0.692 462 A CB -0.856 18.104 19.000 -0.067 0.000 0.799 462 A HN 0.252 nan 8.150 nan 0.000 0.458 463 V N -5.052 114.789 119.914 -0.120 0.000 3.350 463 V HA 0.161 4.271 4.120 -0.016 0.000 0.246 463 V C 1.087 177.129 176.094 -0.086 0.000 1.363 463 V CA 0.708 62.963 62.300 -0.075 0.000 1.162 463 V CB -0.180 31.624 31.823 -0.033 0.000 0.947 463 V HN 0.197 nan 8.190 nan 0.000 0.454 464 D N 0.880 121.156 120.400 -0.207 0.000 2.333 464 D HA 0.190 4.821 4.640 -0.016 0.000 0.208 464 D C 2.015 178.264 176.300 -0.085 0.000 0.984 464 D CA 0.688 54.574 54.000 -0.189 0.000 0.873 464 D CB 0.573 41.079 40.800 -0.490 0.000 0.935 464 D HN 0.377 nan 8.370 nan 0.000 0.521 465 L N 0.742 121.908 121.223 -0.094 0.000 2.275 465 L HA -0.059 4.271 4.340 -0.016 0.000 0.215 465 L C 2.237 179.144 176.870 0.062 0.000 1.119 465 L CA 0.611 55.490 54.840 0.065 0.000 0.790 465 L CB -0.069 42.026 42.059 0.059 0.000 0.919 465 L HN -0.032 nan 8.230 nan 0.000 0.443 466 A N -0.608 122.229 122.820 0.028 0.000 2.132 466 A HA -0.027 4.283 4.320 -0.016 0.000 0.213 466 A C 2.162 179.772 177.584 0.044 0.000 1.154 466 A CA 0.393 52.446 52.037 0.028 0.000 0.753 466 A CB -0.175 18.830 19.000 0.009 0.000 0.826 466 A HN 0.277 nan 8.150 nan 0.000 0.469 467 R N -0.595 119.947 120.500 0.069 0.000 2.310 467 R HA 0.242 4.573 4.340 -0.016 0.000 0.202 467 R C -0.325 176.045 176.300 0.117 0.000 0.933 467 R CA -0.050 56.103 56.100 0.087 0.000 1.054 467 R CB -0.165 30.201 30.300 0.110 0.000 0.985 467 R HN 0.409 nan 8.270 nan 0.000 0.489 468 L N 0.551 121.853 121.223 0.131 0.000 2.421 468 L HA 0.253 4.584 4.340 -0.016 0.000 0.263 468 L C -0.049 176.863 176.870 0.071 0.000 1.122 468 L CA -0.724 54.190 54.840 0.125 0.000 0.804 468 L CB 0.669 42.810 42.059 0.137 0.000 1.150 468 L HN -0.094 nan 8.230 nan 0.000 0.457 469 N N -0.058 118.676 118.700 0.057 0.000 2.519 469 N HA 0.354 5.085 4.740 -0.016 0.000 0.286 469 N C 0.113 175.633 175.510 0.016 0.000 1.079 469 N CA -0.344 52.726 53.050 0.033 0.000 0.878 469 N CB 1.882 40.389 38.487 0.033 0.000 1.375 469 N HN 0.625 nan 8.380 nan 0.000 0.514 470 G N 1.372 110.170 108.800 -0.003 0.000 3.126 470 G HA2 0.011 3.962 3.960 -0.016 0.000 0.224 470 G HA3 0.011 3.962 3.960 -0.016 0.000 0.224 470 G C -0.160 174.705 174.900 -0.058 0.000 1.142 470 G CA -0.157 44.919 45.100 -0.040 0.000 0.759 470 G HN 0.558 nan 8.290 nan 0.000 0.550 471 D N 0.875 121.259 120.400 -0.026 0.000 2.428 471 D HA 0.205 4.836 4.640 -0.016 0.000 0.221 471 D C 0.448 176.743 176.300 -0.007 0.000 1.123 471 D CA -0.485 53.503 54.000 -0.020 0.000 0.869 471 D CB 0.113 40.909 40.800 -0.005 0.000 1.032 471 D HN -0.002 nan 8.370 nan 0.000 0.506 472 N N 2.969 121.661 118.700 -0.014 0.000 2.669 472 N HA -0.131 4.599 4.740 -0.016 0.000 0.266 472 N C -2.488 173.037 175.510 0.025 0.000 1.024 472 N CA 0.222 53.277 53.050 0.008 0.000 0.766 472 N CB -0.246 38.256 38.487 0.024 0.000 0.898 472 N HN 0.303 nan 8.380 nan 0.000 0.548 473 P HA 0.324 nan 4.420 nan 0.000 0.277 473 P C -2.667 174.681 177.300 0.080 0.000 1.271 473 P CA -1.288 61.841 63.100 0.049 0.000 0.795 473 P CB 0.179 31.904 31.700 0.042 0.000 1.101 474 P HA 0.162 nan 4.420 nan 0.000 0.264 474 P C -0.156 177.231 177.300 0.145 0.000 1.193 474 P CA 0.562 63.737 63.100 0.124 0.000 0.763 474 P CB 0.203 31.991 31.700 0.146 0.000 0.810 475 R N 4.440 125.011 120.500 0.118 0.000 2.360 475 R HA 0.521 4.852 4.340 -0.016 0.000 0.318 475 R C -0.095 176.224 176.300 0.031 0.000 0.950 475 R CA -0.625 55.542 56.100 0.111 0.000 0.837 475 R CB 0.567 30.944 30.300 0.128 0.000 1.165 475 R HN 0.567 nan 8.270 nan 0.000 0.458 476 R N 1.339 121.783 120.500 -0.092 0.000 2.733 476 R HA 0.198 4.529 4.340 -0.016 0.000 0.272 476 R C -0.849 175.064 176.300 -0.645 0.000 1.029 476 R CA -0.727 55.238 56.100 -0.224 0.000 0.888 476 R CB 0.461 30.694 30.300 -0.111 0.000 1.251 476 R HN 0.504 nan 8.270 nan 0.000 0.464 477 D N -0.664 119.491 120.400 -0.407 0.000 2.346 477 D HA 0.065 4.695 4.640 -0.016 0.000 0.206 477 D C -0.344 175.893 176.300 -0.105 0.000 1.001 477 D CA 0.463 54.223 54.000 -0.400 0.000 0.871 477 D CB 0.496 41.293 40.800 -0.004 0.000 0.943 477 D HN 0.468 nan 8.370 nan 0.000 0.518 478 T N -0.855 113.719 114.554 0.034 0.000 2.921 478 T HA 0.589 4.930 4.350 -0.016 0.000 0.297 478 T C -0.954 173.954 174.700 0.346 0.000 1.013 478 T CA -0.724 61.577 62.100 0.334 0.000 0.990 478 T CB 2.233 71.251 68.868 0.249 0.000 1.023 478 T HN -0.018 nan 8.240 nan 0.000 0.447 479 T N 2.230 117.082 114.554 0.496 0.000 2.821 479 T HA 0.555 4.896 4.350 -0.016 0.000 0.306 479 T C -1.175 173.708 174.700 0.305 0.000 1.313 479 T CA -0.826 61.508 62.100 0.390 0.000 1.012 479 T CB 1.019 70.165 68.868 0.463 0.000 1.298 479 T HN 0.370 nan 8.240 nan 0.000 0.502 480 M N 2.985 122.740 119.600 0.258 0.000 2.211 480 M HA 0.396 4.867 4.480 -0.016 0.000 0.356 480 M C -0.450 175.928 176.300 0.130 0.000 1.216 480 M CA -0.812 54.610 55.300 0.203 0.000 1.134 480 M CB 0.506 33.213 32.600 0.179 0.000 1.564 480 M HN 0.497 nan 8.290 nan 0.000 0.463 481 L N 7.696 128.992 121.223 0.121 0.000 2.272 481 L HA 0.489 4.820 4.340 -0.016 0.000 0.284 481 L C -2.216 174.676 176.870 0.037 0.000 1.045 481 L CA -1.669 53.231 54.840 0.100 0.000 0.842 481 L CB 0.757 42.914 42.059 0.162 0.000 1.224 481 L HN 0.356 nan 8.230 nan 0.000 0.430 482 P HA 0.049 nan 4.420 nan 0.000 0.265 482 P C -0.546 176.750 177.300 -0.007 0.000 1.193 482 P CA -0.160 62.918 63.100 -0.036 0.000 0.765 482 P CB 0.634 32.287 31.700 -0.080 0.000 0.823 483 A N 3.133 125.938 122.820 -0.024 0.000 2.546 483 A HA 0.379 4.689 4.320 -0.016 0.000 0.243 483 A C 1.646 179.265 177.584 0.058 0.000 1.063 483 A CA 0.747 52.779 52.037 -0.009 0.000 0.757 483 A CB -1.437 17.557 19.000 -0.009 0.000 0.991 483 A HN 0.891 nan 8.150 nan 0.000 0.503 484 G N 1.459 110.301 108.800 0.071 0.000 2.212 484 G HA2 -0.090 3.861 3.960 -0.016 0.000 0.266 484 G HA3 -0.090 3.861 3.960 -0.016 0.000 0.266 484 G C 1.006 176.016 174.900 0.185 0.000 0.978 484 G CA 1.091 46.251 45.100 0.100 0.000 0.632 484 G HN 1.876 nan 8.290 nan 0.000 0.537 485 G N -0.827 108.097 108.800 0.206 0.000 3.099 485 G HA2 0.701 4.652 3.960 -0.016 0.000 0.151 485 G HA3 0.701 4.652 3.960 -0.016 0.000 0.151 485 G C 0.121 175.203 174.900 0.304 0.000 1.265 485 G CA -0.124 45.137 45.100 0.268 0.000 0.981 485 G HN 1.053 nan 8.290 nan 0.000 0.601 486 W N -2.121 119.296 121.300 0.195 0.000 3.038 486 W HA 0.776 5.426 4.660 -0.018 0.000 0.347 486 W C -2.407 174.193 176.519 0.135 0.000 1.219 486 W CA -1.169 56.282 57.345 0.177 0.000 1.142 486 W CB 1.217 30.813 29.460 0.226 0.000 1.484 486 W HN 0.567 nan 8.180 nan 0.000 0.586 487 L N 2.429 123.918 121.223 0.443 0.000 2.482 487 L HA 0.627 4.958 4.340 -0.016 0.000 0.263 487 L C -2.035 175.038 176.870 0.338 0.000 0.957 487 L CA -0.661 54.340 54.840 0.267 0.000 0.836 487 L CB 1.987 44.138 42.059 0.153 0.000 1.324 487 L HN 0.400 nan 8.230 nan 0.000 0.406 488 L N 5.288 126.673 121.223 0.270 0.000 2.305 488 L HA 0.701 5.032 4.340 -0.016 0.000 0.284 488 L C -1.347 175.540 176.870 0.028 0.000 1.013 488 L CA -0.022 54.863 54.840 0.075 0.000 0.819 488 L CB 1.193 43.228 42.059 -0.039 0.000 1.227 488 L HN 0.605 nan 8.230 nan 0.000 0.417 489 L N 4.093 125.321 121.223 0.008 0.000 2.301 489 L HA 1.001 5.332 4.340 -0.016 0.000 0.264 489 L C -0.548 176.359 176.870 0.062 0.000 1.016 489 L CA -0.970 53.871 54.840 0.003 0.000 0.821 489 L CB 2.000 43.954 42.059 -0.176 0.000 1.346 489 L HN 0.699 nan 8.230 nan 0.000 0.429 490 A N 1.646 124.541 122.820 0.125 0.000 2.513 490 A HA 0.759 5.069 4.320 -0.016 0.000 0.296 490 A C -1.457 176.336 177.584 0.349 0.000 1.052 490 A CA -0.369 51.708 52.037 0.066 0.000 0.714 490 A CB 1.363 20.206 19.000 -0.261 0.000 1.279 490 A HN 0.572 nan 8.150 nan 0.000 0.397 491 F N 0.023 120.018 119.950 0.075 0.000 2.578 491 F HA 0.810 5.327 4.527 -0.017 0.000 0.311 491 F C -0.438 175.175 175.800 -0.312 0.000 1.094 491 F CA -0.958 57.001 58.000 -0.067 0.000 0.923 491 F CB 1.565 40.361 39.000 -0.340 0.000 1.230 491 F HN 0.633 nan 8.300 nan 0.000 0.450 492 R N 1.650 121.813 120.500 -0.562 0.000 2.265 492 R HA 0.308 4.638 4.340 -0.016 0.000 0.314 492 R C -0.054 175.967 176.300 -0.466 0.000 1.053 492 R CA -0.056 55.489 56.100 -0.926 0.000 0.931 492 R CB 1.025 30.443 30.300 -1.470 0.000 1.024 492 R HN 0.937 nan 8.270 nan 0.000 0.457 493 T N 0.871 115.183 114.554 -0.404 0.000 4.578 493 T HA 0.014 4.355 4.350 -0.016 0.000 0.236 493 T C 0.229 174.914 174.700 -0.025 0.000 1.038 493 T CA -0.566 61.446 62.100 -0.147 0.000 1.067 493 T CB -0.286 68.493 68.868 -0.149 0.000 1.390 493 T HN 0.626 nan 8.240 nan 0.000 1.076 494 D N 0.180 120.613 120.400 0.054 0.000 2.402 494 D HA 0.085 4.716 4.640 -0.016 0.000 0.216 494 D C 0.129 176.460 176.300 0.052 0.000 1.128 494 D CA -0.527 53.483 54.000 0.017 0.000 0.833 494 D CB 0.035 40.801 40.800 -0.056 0.000 0.971 494 D HN 0.426 nan 8.370 nan 0.000 0.503 495 N N 0.837 119.614 118.700 0.129 0.000 2.685 495 N HA 0.266 4.997 4.740 -0.016 0.000 0.252 495 N C -3.026 172.705 175.510 0.370 0.000 1.261 495 N CA -1.578 51.539 53.050 0.112 0.000 0.768 495 N CB 1.494 39.827 38.487 -0.257 0.000 1.304 495 N HN -0.227 nan 8.380 nan 0.000 0.536 496 P HA 0.269 nan 4.420 nan 0.000 0.260 496 P C 0.005 177.452 177.300 0.244 0.000 1.185 496 P CA 0.509 63.760 63.100 0.253 0.000 0.763 496 P CB 0.594 32.374 31.700 0.134 0.000 0.776 497 G N 1.964 110.846 108.800 0.135 0.000 2.313 497 G HA2 0.471 4.421 3.960 -0.016 0.000 0.296 497 G HA3 0.471 4.421 3.960 -0.016 0.000 0.296 497 G C -1.814 172.675 174.900 -0.685 0.000 1.356 497 G CA -0.268 44.603 45.100 -0.382 0.000 0.833 497 G HN 0.386 nan 8.290 nan 0.000 0.552 498 A N -0.319 121.991 122.820 -0.849 0.000 2.260 498 A HA 0.685 4.996 4.320 -0.016 0.000 0.312 498 A C -1.026 176.103 177.584 -0.758 0.000 1.321 498 A CA -0.293 51.387 52.037 -0.594 0.000 0.928 498 A CB -0.229 18.533 19.000 -0.398 0.000 1.158 498 A HN 0.676 nan 8.150 nan 0.000 0.542 499 W N 2.884 124.170 121.300 -0.022 0.000 2.600 499 W HA 0.548 5.199 4.660 -0.016 0.000 0.325 499 W C -0.345 176.098 176.519 -0.127 0.000 1.034 499 W CA -0.701 56.619 57.345 -0.042 0.000 1.226 499 W CB 1.272 30.762 29.460 0.049 0.000 1.379 499 W HN 0.418 nan 8.180 nan 0.000 0.466 500 L N 3.431 124.544 121.223 -0.183 0.000 2.397 500 L HA 0.372 4.702 4.340 -0.016 0.000 0.271 500 L C -0.536 176.339 176.870 0.009 0.000 1.148 500 L CA -0.479 54.191 54.840 -0.284 0.000 0.825 500 L CB 0.405 42.084 42.059 -0.633 0.000 1.117 500 L HN 0.345 nan 8.230 nan 0.000 0.456 501 F N 3.723 123.609 119.950 -0.108 0.000 2.553 501 F HA 0.463 4.980 4.527 -0.017 0.000 0.335 501 F C -0.280 175.522 175.800 0.002 0.000 1.148 501 F CA -0.441 57.523 58.000 -0.060 0.000 0.963 501 F CB 0.588 39.506 39.000 -0.136 0.000 1.217 501 F HN 0.583 nan 8.300 nan 0.000 0.441 502 H N 2.044 120.838 119.070 -0.459 0.000 2.990 502 H HA 0.500 5.047 4.556 -0.016 0.000 0.336 502 H C -1.396 173.759 175.328 -0.288 0.000 1.306 502 H CA -1.396 54.428 56.048 -0.373 0.000 1.118 502 H CB 0.926 30.575 29.762 -0.188 0.000 1.856 502 H HN 0.647 nan 8.280 nan 0.000 0.538 503 C N 1.851 121.067 119.300 -0.141 0.000 2.593 503 C HA 0.142 4.593 4.460 -0.016 0.000 0.409 503 C C 1.276 176.317 174.990 0.084 0.000 1.304 503 C CA -0.129 58.840 59.018 -0.082 0.000 2.007 503 C CB -0.745 26.902 27.740 -0.154 0.000 2.614 503 C HN 0.995 nan 8.230 nan 0.000 0.585 504 H N 3.743 122.823 119.070 0.017 0.000 2.539 504 H HA 0.291 4.838 4.556 -0.014 0.000 0.267 504 H C 0.527 175.856 175.328 0.002 0.000 0.982 504 H CA 0.415 56.506 56.048 0.071 0.000 1.146 504 H CB 0.045 29.834 29.762 0.045 0.000 1.382 504 H HN 0.659 nan 8.280 nan 0.000 0.577 505 I N 1.281 121.883 120.570 0.052 0.000 2.436 505 I HA -0.031 4.130 4.170 -0.016 0.000 0.289 505 I C 1.634 177.581 176.117 -0.284 0.000 1.083 505 I CA -0.148 61.032 61.300 -0.201 0.000 1.372 505 I CB 1.265 39.051 38.000 -0.356 0.000 1.408 505 I HN 0.112 nan 8.210 nan 0.000 0.516 506 A N 7.021 129.538 122.820 -0.505 0.000 1.958 506 A HA -0.195 4.116 4.320 -0.016 0.000 0.221 506 A C 1.815 179.239 177.584 -0.267 0.000 1.178 506 A CA 1.654 53.389 52.037 -0.504 0.000 0.642 506 A CB -0.642 17.813 19.000 -0.908 0.000 0.816 506 A HN 0.929 nan 8.150 nan 0.000 0.453 507 W N -1.661 119.611 121.300 -0.047 0.000 2.436 507 W HA -0.013 4.635 4.660 -0.019 0.000 0.284 507 W C 2.236 178.861 176.519 0.178 0.000 1.225 507 W CA 0.669 58.026 57.345 0.020 0.000 1.271 507 W CB -0.449 28.998 29.460 -0.022 0.000 1.114 507 W HN 0.492 nan 8.180 nan 0.000 0.559 508 H N -0.644 118.509 119.070 0.139 0.000 2.403 508 H HA -0.104 4.443 4.556 -0.014 0.000 0.298 508 H C 2.347 177.640 175.328 -0.059 0.000 1.059 508 H CA 1.070 57.073 56.048 -0.074 0.000 1.363 508 H CB -0.123 29.383 29.762 -0.427 0.000 1.410 508 H HN -0.029 nan 8.280 nan 0.000 0.528 509 V N 0.168 120.124 119.914 0.071 0.000 2.809 509 V HA -0.167 3.944 4.120 -0.016 0.000 0.256 509 V C 1.941 178.045 176.094 0.017 0.000 1.080 509 V CA 1.516 63.816 62.300 -0.001 0.000 1.102 509 V CB -0.088 31.692 31.823 -0.071 0.000 0.705 509 V HN 0.305 nan 8.190 nan 0.000 0.475 510 S N 0.309 116.062 115.700 0.089 0.000 2.395 510 S HA -0.001 4.460 4.470 -0.016 0.000 0.225 510 S C 1.849 176.536 174.600 0.146 0.000 1.027 510 S CA 1.072 59.335 58.200 0.106 0.000 0.965 510 S CB -0.289 63.017 63.200 0.177 0.000 0.812 510 S HN 0.744 nan 8.310 nan 0.000 0.482 511 G N 0.110 109.063 108.800 0.255 0.000 2.534 511 G HA2 0.312 4.262 3.960 -0.016 0.000 0.217 511 G HA3 0.312 4.262 3.960 -0.016 0.000 0.217 511 G C 0.914 175.962 174.900 0.247 0.000 1.128 511 G CA 0.761 46.055 45.100 0.324 0.000 0.784 511 G HN 0.766 nan 8.290 nan 0.000 0.542 512 G N -0.870 108.035 108.800 0.174 0.000 2.273 512 G HA2 -0.187 3.764 3.960 -0.016 0.000 0.162 512 G HA3 -0.187 3.764 3.960 -0.016 0.000 0.162 512 G C 0.375 175.317 174.900 0.070 0.000 1.006 512 G CA -0.116 45.044 45.100 0.100 0.000 0.704 512 G HN 0.380 nan 8.290 nan 0.000 0.487 513 L N 2.627 123.881 121.223 0.052 0.000 2.400 513 L HA 0.577 4.908 4.340 -0.016 0.000 0.262 513 L C 0.426 177.244 176.870 -0.086 0.000 1.309 513 L CA 0.564 55.362 54.840 -0.070 0.000 1.186 513 L CB 0.079 41.949 42.059 -0.315 0.000 1.375 513 L HN 0.254 nan 8.230 nan 0.000 0.433 514 S N 1.481 117.140 115.700 -0.069 0.000 2.567 514 S HA 0.723 5.183 4.470 -0.016 0.000 0.270 514 S C -0.928 173.611 174.600 -0.102 0.000 1.152 514 S CA -0.507 57.643 58.200 -0.083 0.000 0.835 514 S CB 1.602 64.743 63.200 -0.097 0.000 1.115 514 S HN 0.193 nan 8.310 nan 0.000 0.459 515 V N 0.357 120.190 119.914 -0.136 0.000 3.160 515 V HA 0.824 4.935 4.120 -0.016 0.000 0.310 515 V C -1.547 174.385 176.094 -0.269 0.000 1.181 515 V CA -0.793 61.373 62.300 -0.224 0.000 1.047 515 V CB 2.029 33.648 31.823 -0.339 0.000 1.068 515 V HN 0.830 nan 8.190 nan 0.000 0.441 516 D N 0.740 120.948 120.400 -0.320 0.000 2.469 516 D HA 0.413 5.044 4.640 -0.016 0.000 0.251 516 D C -1.430 174.715 176.300 -0.258 0.000 1.173 516 D CA -0.397 53.447 54.000 -0.259 0.000 0.882 516 D CB 1.231 41.892 40.800 -0.231 0.000 1.129 516 D HN 0.386 nan 8.370 nan 0.000 0.549 517 F N 3.537 123.430 119.950 -0.094 0.000 2.439 517 F HA 0.194 4.714 4.527 -0.011 0.000 0.356 517 F C 0.695 176.474 175.800 -0.034 0.000 1.161 517 F CA -0.669 57.290 58.000 -0.068 0.000 1.151 517 F CB 0.574 39.562 39.000 -0.021 0.000 1.222 517 F HN 0.284 nan 8.300 nan 0.000 0.558 518 L N 4.805 126.073 121.223 0.075 0.000 2.375 518 L HA 0.195 4.526 4.340 -0.016 0.000 0.276 518 L C 0.370 177.291 176.870 0.084 0.000 1.162 518 L CA 0.048 54.866 54.840 -0.036 0.000 0.991 518 L CB -0.323 41.602 42.059 -0.223 0.000 1.315 518 L HN 0.492 nan 8.230 nan 0.000 0.431 519 E N 4.118 124.428 120.200 0.182 0.000 2.290 519 E HA 0.143 4.484 4.350 -0.016 0.000 0.277 519 E C -0.058 176.635 176.600 0.155 0.000 1.035 519 E CA -0.449 56.093 56.400 0.235 0.000 0.873 519 E CB 0.320 30.289 29.700 0.447 0.000 1.029 519 E HN 0.478 nan 8.360 nan 0.000 0.419 520 R N 3.572 124.142 120.500 0.116 0.000 3.092 520 R HA -0.149 4.181 4.340 -0.016 0.000 0.245 520 R C -1.821 174.518 176.300 0.065 0.000 0.881 520 R CA 0.259 56.409 56.100 0.084 0.000 0.614 520 R CB -0.886 29.466 30.300 0.086 0.000 1.128 520 R HN 0.615 nan 8.270 nan 0.000 0.483 521 P HA -0.257 nan 4.420 nan 0.000 0.216 521 P C 1.132 178.461 177.300 0.048 0.000 1.150 521 P CA 2.024 65.151 63.100 0.046 0.000 0.837 521 P CB 0.139 31.884 31.700 0.073 0.000 0.786 522 A N 0.139 122.990 122.820 0.052 0.000 2.015 522 A HA -0.156 4.154 4.320 -0.016 0.000 0.219 522 A C 2.032 179.637 177.584 0.035 0.000 1.163 522 A CA 1.647 53.710 52.037 0.043 0.000 0.646 522 A CB -0.956 18.069 19.000 0.042 0.000 0.806 522 A HN 0.130 nan 8.150 nan 0.000 0.448 523 D N -0.871 119.552 120.400 0.038 0.000 2.301 523 D HA -0.016 4.615 4.640 -0.016 0.000 0.206 523 D C 1.810 178.130 176.300 0.033 0.000 0.979 523 D CA 0.582 54.604 54.000 0.037 0.000 0.874 523 D CB 0.014 40.841 40.800 0.045 0.000 0.968 523 D HN 0.373 nan 8.370 nan 0.000 0.510 524 L N 1.872 123.112 121.223 0.028 0.000 2.042 524 L HA -0.131 4.200 4.340 -0.016 0.000 0.210 524 L C 2.341 179.205 176.870 -0.010 0.000 1.076 524 L CA 1.648 56.492 54.840 0.007 0.000 0.749 524 L CB -0.444 41.604 42.059 -0.018 0.000 0.893 524 L HN -0.179 nan 8.230 nan 0.000 0.432 525 R N -0.964 119.531 120.500 -0.007 0.000 2.091 525 R HA -0.238 4.092 4.340 -0.016 0.000 0.238 525 R C 2.191 178.486 176.300 -0.008 0.000 1.136 525 R CA 2.108 58.200 56.100 -0.014 0.000 0.959 525 R CB -0.139 30.161 30.300 -0.001 0.000 0.856 525 R HN 0.507 nan 8.270 nan 0.000 0.437 526 Q N -0.470 119.334 119.800 0.005 0.000 2.230 526 Q HA -0.053 4.277 4.340 -0.016 0.000 0.202 526 Q C 1.816 177.824 176.000 0.013 0.000 0.963 526 Q CA 1.213 57.022 55.803 0.010 0.000 0.866 526 Q CB 0.084 28.832 28.738 0.016 0.000 0.931 526 Q HN 0.289 nan 8.270 nan 0.000 0.452 527 R N -0.006 120.504 120.500 0.016 0.000 2.275 527 R HA 0.145 4.476 4.340 -0.016 0.000 0.199 527 R C -0.035 176.278 176.300 0.022 0.000 0.989 527 R CA 0.175 56.291 56.100 0.026 0.000 1.016 527 R CB 0.065 30.389 30.300 0.040 0.000 0.918 527 R HN 0.221 nan 8.270 nan 0.000 0.473 528 I N 2.463 123.033 120.570 -0.001 0.000 2.379 528 I HA -0.004 4.157 4.170 -0.016 0.000 0.290 528 I C 0.700 176.816 176.117 -0.001 0.000 1.063 528 I CA -0.320 60.971 61.300 -0.015 0.000 1.351 528 I CB 1.055 39.015 38.000 -0.066 0.000 1.410 528 I HN 0.087 nan 8.210 nan 0.000 0.505 529 S N 4.086 119.796 115.700 0.017 0.000 2.589 529 S HA 0.019 4.480 4.470 -0.016 0.000 0.265 529 S C 0.785 175.396 174.600 0.017 0.000 1.342 529 S CA -0.489 57.725 58.200 0.024 0.000 1.005 529 S CB 1.371 64.597 63.200 0.043 0.000 0.909 529 S HN 0.672 nan 8.310 nan 0.000 0.555 530 Q N 0.629 120.441 119.800 0.020 0.000 2.167 530 Q HA -0.094 4.236 4.340 -0.016 0.000 0.202 530 Q C 1.662 177.677 176.000 0.026 0.000 0.970 530 Q CA 1.899 57.714 55.803 0.020 0.000 0.855 530 Q CB -0.370 28.379 28.738 0.018 0.000 0.911 530 Q HN 0.877 nan 8.270 nan 0.000 0.438 531 E N 0.174 120.392 120.200 0.030 0.000 2.077 531 E HA -0.155 4.185 4.350 -0.016 0.000 0.193 531 E C 1.522 178.143 176.600 0.036 0.000 0.989 531 E CA 1.483 57.904 56.400 0.035 0.000 0.800 531 E CB -0.121 29.605 29.700 0.044 0.000 0.746 531 E HN 0.387 nan 8.360 nan 0.000 0.452 532 D N 0.047 120.467 120.400 0.033 0.000 2.149 532 D HA -0.128 4.503 4.640 -0.016 0.000 0.201 532 D C 1.830 178.144 176.300 0.023 0.000 0.972 532 D CA 0.826 54.825 54.000 -0.001 0.000 0.835 532 D CB -0.123 40.663 40.800 -0.024 0.000 0.966 532 D HN 0.254 nan 8.370 nan 0.000 0.476 533 E N 0.569 120.783 120.200 0.023 0.000 2.047 533 E HA -0.181 4.160 4.350 -0.016 0.000 0.191 533 E C 1.181 177.853 176.600 0.120 0.000 0.987 533 E CA 1.154 57.584 56.400 0.050 0.000 0.799 533 E CB 0.186 29.894 29.700 0.013 0.000 0.752 533 E HN 0.051 nan 8.360 nan 0.000 0.449 534 D N 0.536 120.979 120.400 0.072 0.000 2.104 534 D HA -0.168 4.462 4.640 -0.016 0.000 0.194 534 D C 1.572 177.907 176.300 0.059 0.000 0.994 534 D CA 1.440 55.477 54.000 0.061 0.000 0.830 534 D CB -0.445 40.377 40.800 0.037 0.000 0.959 534 D HN 0.231 nan 8.370 nan 0.000 0.452 535 D N -1.167 119.263 120.400 0.050 0.000 2.178 535 D HA -0.113 4.517 4.640 -0.016 0.000 0.202 535 D C 1.696 178.009 176.300 0.021 0.000 0.974 535 D CA 0.338 54.349 54.000 0.018 0.000 0.841 535 D CB -0.098 40.697 40.800 -0.009 0.000 0.953 535 D HN 0.128 nan 8.370 nan 0.000 0.478 536 F N 0.801 120.707 119.950 -0.073 0.000 2.113 536 F HA -0.123 4.394 4.527 -0.017 0.000 0.297 536 F C 1.903 177.684 175.800 -0.030 0.000 1.103 536 F CA 1.163 59.121 58.000 -0.071 0.000 1.248 536 F CB -0.201 38.756 39.000 -0.072 0.000 0.999 536 F HN -0.092 nan 8.300 nan 0.000 0.475 537 N N 0.575 119.320 118.700 0.076 0.000 2.270 537 N HA -0.152 4.578 4.740 -0.016 0.000 0.181 537 N C 2.043 177.521 175.510 -0.052 0.000 1.016 537 N CA 0.939 53.989 53.050 -0.000 0.000 0.870 537 N CB -0.493 38.060 38.487 0.110 0.000 0.979 537 N HN 0.402 nan 8.380 nan 0.000 0.431 538 R N 0.969 121.450 120.500 -0.032 0.000 2.066 538 R HA -0.030 4.301 4.340 -0.016 0.000 0.232 538 R C 1.773 178.049 176.300 -0.040 0.000 1.131 538 R CA 1.082 57.169 56.100 -0.023 0.000 0.955 538 R CB -0.121 30.172 30.300 -0.011 0.000 0.851 538 R HN -0.052 nan 8.270 nan 0.000 0.432 539 V N 0.244 120.105 119.914 -0.089 0.000 2.427 539 V HA -0.268 3.843 4.120 -0.016 0.000 0.248 539 V C 2.492 178.549 176.094 -0.063 0.000 1.051 539 V CA 1.489 63.738 62.300 -0.087 0.000 1.048 539 V CB -0.437 31.297 31.823 -0.149 0.000 0.666 539 V HN 0.516 nan 8.190 nan 0.000 0.456 540 c N 0.161 118.653 118.600 -0.180 0.000 2.440 540 c HA -0.107 4.454 4.570 -0.016 0.000 0.278 540 c C 2.495 176.610 174.090 0.042 0.000 1.295 540 c CA 0.784 57.046 56.329 -0.112 0.000 1.738 540 c CB -0.937 41.376 42.510 -0.328 0.000 1.987 540 c HN 0.592 nan 8.230 nan 0.000 0.492 541 D N 0.684 121.091 120.400 0.011 0.000 2.117 541 D HA -0.095 4.535 4.640 -0.016 0.000 0.198 541 D C 2.110 178.454 176.300 0.073 0.000 0.982 541 D CA 1.085 55.108 54.000 0.039 0.000 0.828 541 D CB -0.450 40.362 40.800 0.020 0.000 0.967 541 D HN 0.586 nan 8.370 nan 0.000 0.464 542 E N -0.356 119.899 120.200 0.091 0.000 2.150 542 E HA -0.125 4.216 4.350 -0.016 0.000 0.193 542 E C 1.875 178.604 176.600 0.215 0.000 0.985 542 E CA 0.345 56.819 56.400 0.122 0.000 0.814 542 E CB -0.045 29.715 29.700 0.099 0.000 0.752 542 E HN 0.443 nan 8.360 nan 0.000 0.466 543 W N 1.600 122.937 121.300 0.062 0.000 2.453 543 W HA -0.034 4.615 4.660 -0.018 0.000 0.289 543 W C 1.653 178.292 176.519 0.199 0.000 1.215 543 W CA 0.687 58.115 57.345 0.138 0.000 1.297 543 W CB 0.040 29.528 29.460 0.047 0.000 1.113 543 W HN -0.072 nan 8.180 nan 0.000 0.551 544 R N 0.262 120.812 120.500 0.083 0.000 2.189 544 R HA -0.079 4.252 4.340 -0.016 0.000 0.223 544 R C 2.340 178.627 176.300 -0.022 0.000 1.092 544 R CA 1.157 57.261 56.100 0.005 0.000 0.989 544 R CB -0.301 30.038 30.300 0.065 0.000 0.876 544 R HN 0.116 nan 8.270 nan 0.000 0.457 545 A N -0.127 122.693 122.820 0.001 0.000 1.903 545 A HA -0.148 4.162 4.320 -0.016 0.000 0.213 545 A C 1.836 179.380 177.584 -0.066 0.000 1.185 545 A CA 0.631 52.661 52.037 -0.011 0.000 0.628 545 A CB -0.467 18.550 19.000 0.029 0.000 0.830 545 A HN 0.395 nan 8.150 nan 0.000 0.446 546 Y N -1.034 119.194 120.300 -0.119 0.000 2.220 546 Y HA -0.196 4.344 4.550 -0.016 0.000 0.291 546 Y C 2.267 178.016 175.900 -0.251 0.000 1.129 546 Y CA 1.470 59.470 58.100 -0.167 0.000 1.161 546 Y CB -0.481 37.901 38.460 -0.131 0.000 0.997 546 Y HN 0.521 nan 8.280 nan 0.000 0.522 547 W N 2.123 122.914 121.300 -0.849 0.000 2.305 547 W HA -0.223 4.426 4.660 -0.019 0.000 0.308 547 W C -0.993 175.214 176.519 -0.520 0.000 1.226 547 W CA 2.030 58.910 57.345 -0.774 0.000 1.253 547 W CB -1.434 27.636 29.460 -0.651 0.000 1.146 547 W HN 0.202 nan 8.180 nan 0.000 0.507 548 P HA -0.114 nan 4.420 nan 0.000 0.230 548 P C 1.428 178.442 177.300 -0.476 0.000 1.158 548 P CA 2.468 65.320 63.100 -0.414 0.000 0.769 548 P CB -0.363 31.207 31.700 -0.216 0.000 0.807 549 T N -6.035 108.157 114.554 -0.603 0.000 3.060 549 T HA 0.037 4.378 4.350 -0.016 0.000 0.249 549 T C 0.758 175.104 174.700 -0.589 0.000 1.079 549 T CA -0.310 61.476 62.100 -0.523 0.000 1.013 549 T CB -0.746 67.861 68.868 -0.435 0.000 0.975 549 T HN 0.005 nan 8.240 nan 0.000 0.518 550 N N 3.096 121.311 118.700 -0.809 0.000 2.475 550 N HA 0.089 4.819 4.740 -0.016 0.000 0.267 550 N C -1.404 173.816 175.510 -0.482 0.000 1.169 550 N CA -1.131 51.555 53.050 -0.606 0.000 0.947 550 N CB 1.380 39.418 38.487 -0.748 0.000 1.061 550 N HN 0.187 nan 8.380 nan 0.000 0.466 551 P HA 0.019 nan 4.420 nan 0.000 0.241 551 P C -0.906 176.209 177.300 -0.307 0.000 1.191 551 P CA 0.665 63.515 63.100 -0.417 0.000 0.771 551 P CB 0.182 31.564 31.700 -0.530 0.000 0.929 552 Y N 1.300 121.550 120.300 -0.083 0.000 2.468 552 Y HA 0.507 5.047 4.550 -0.016 0.000 0.342 552 Y C -1.840 174.067 175.900 0.012 0.000 1.021 552 Y CA -3.490 54.615 58.100 0.008 0.000 1.079 552 Y CB 0.691 39.224 38.460 0.122 0.000 1.226 552 Y HN -0.113 nan 8.280 nan 0.000 0.460 553 P HA 0.293 nan 4.420 nan 0.000 0.301 553 P C -1.350 176.233 177.300 0.472 0.000 1.309 553 P CA -0.933 62.355 63.100 0.312 0.000 0.782 553 P CB 1.606 33.423 31.700 0.195 0.000 1.282 554 K N 1.166 121.840 120.400 0.457 0.000 2.299 554 K HA 0.264 4.574 4.320 -0.016 0.000 0.268 554 K C 1.157 177.814 176.600 0.096 0.000 1.075 554 K CA -0.392 56.050 56.287 0.258 0.000 0.936 554 K CB -0.301 32.195 32.500 -0.006 0.000 1.228 554 K HN 0.386 nan 8.250 nan 0.000 0.454 555 I N 0.081 120.710 120.570 0.098 0.000 3.059 555 I HA 0.050 4.211 4.170 -0.016 0.000 0.270 555 I C 0.143 176.282 176.117 0.037 0.000 1.238 555 I CA 0.024 61.367 61.300 0.072 0.000 1.478 555 I CB -0.097 37.958 38.000 0.092 0.000 1.097 555 I HN 0.437 nan 8.210 nan 0.000 0.455 556 D N 0.492 120.885 120.400 -0.012 0.000 2.723 556 D HA 0.190 4.820 4.640 -0.016 0.000 0.247 556 D C 1.326 177.545 176.300 -0.136 0.000 1.134 556 D CA 0.110 54.093 54.000 -0.029 0.000 1.099 556 D CB 0.239 41.056 40.800 0.029 0.000 1.287 556 D HN 0.000 nan 8.370 nan 0.000 0.634 557 S N -1.971 113.662 115.700 -0.112 0.000 2.402 557 S HA 0.160 4.621 4.470 -0.016 0.000 0.229 557 S C 1.879 176.297 174.600 -0.303 0.000 1.021 557 S CA 1.494 59.595 58.200 -0.166 0.000 0.974 557 S CB -0.886 62.258 63.200 -0.093 0.000 0.800 557 S HN 1.492 nan 8.310 nan 0.000 0.484 558 G N 0.826 109.455 108.800 -0.285 0.000 2.254 558 G HA2 -0.039 3.911 3.960 -0.016 0.000 0.225 558 G HA3 -0.039 3.911 3.960 -0.016 0.000 0.225 558 G C 0.305 175.257 174.900 0.087 0.000 1.003 558 G CA 0.068 44.988 45.100 -0.299 0.000 0.622 558 G HN 1.247 nan 8.290 nan 0.000 0.507 559 A N 0.000 122.804 122.820 -0.027 0.000 2.254 559 A HA 0.000 4.311 4.320 -0.016 0.000 0.244 559 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 559 A CB 0.000 18.939 19.000 -0.101 0.000 0.831 559 A HN 0.000 nan 8.150 nan 0.000 0.486