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 3ddu_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSFQYPDVYR DETAVQDYHG HKICDPYAWL EDPDSEQTKA FVEAQNKITV DATA SEQUENCE PFLEQCPIRG LYKERMTELY DYPKYSCHFK KGKRYFYFYN TGLQNQRVLY DATA SEQUENCE VQDSLEGEAR VFLDPNILSD DGTVALRGYA FSEDGEYFAY GLSASGSDWV DATA SEQUENCE TIKFMKVDGA KELPDVLERV KFSCMAWTHD GKGMFYNSYP QQDGKSDGTE DATA SEQUENCE TSTNLHQKLY YHVLGTDQSE DILCAEFPDE PKWMGGAELS DDGRYVLLSI DATA SEQUENCE REGCDPVNRL WYCDLQQESS GIAGILKWVK LIDNFEGEYD YVTNEGTVFT DATA SEQUENCE FKTNRHSPNY RVINIDFTDP EESKWKVLVP EHEKDVLEWI ACVRSNFLVL DATA SEQUENCE CYLHDVKNTL QLHDLTTGAL LKIFPLDVGS IVGYSGQKKD TEIFYQFTSF DATA SEQUENCE LSPGIIYHCD LTKEELEPRV FREVXVKXID ASDYQTVQIF YPSKDGTKIP DATA SEQUENCE MFIVHKKGIK LDGSHPAFLY GYGGFNISIT PNYSVSRLIF VRHMGGILAV DATA SEQUENCE ANIRGGGEYG ETWHKGGILA NKQNCFDDFQ CAAEYLIKEG YTSPKRLTIN DATA SEQUENCE GGSNGGLLVA ACANQRPDLF GCVIAQVGVM DMLKFHKYTI GHAWTTDYGC DATA SEQUENCE SDSKQHFEWL VKYSPLHNVK LPEADDIQYP SMLLLTADHD DRVVPLHSLK DATA SEQUENCE FIATLQYIVG RSRKQNNPLL IHVDTKAGHG AGKPTAKVIE EVSDMFAFIA DATA SEQUENCE RCLNVDWIP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.647 176.870 -0.372 0.000 1.165 2 L CA 0.000 54.585 54.840 -0.425 0.000 0.813 2 L CB 0.000 41.516 42.059 -0.905 0.000 0.961 3 S N -0.453 115.104 115.700 -0.239 0.000 2.547 3 S HA 0.115 4.716 4.470 0.218 0.000 0.235 3 S C 0.212 174.835 174.600 0.039 0.000 0.980 3 S CA 0.680 58.872 58.200 -0.015 0.000 0.941 3 S CB -0.735 62.566 63.200 0.168 0.000 0.763 3 S HN 0.461 nan 8.310 nan 0.000 0.532 4 F N -1.501 118.425 119.950 -0.040 0.000 2.675 4 F HA 0.870 5.511 4.527 0.190 0.000 0.324 4 F C -0.496 175.199 175.800 -0.174 0.000 1.106 4 F CA -1.327 56.625 58.000 -0.079 0.000 0.970 4 F CB 0.719 39.680 39.000 -0.064 0.000 1.385 4 F HN 0.015 nan 8.300 nan 0.000 0.489 5 Q N 0.312 120.188 119.800 0.126 0.000 2.337 5 Q HA 0.582 5.053 4.340 0.218 0.000 0.266 5 Q C -1.931 174.142 176.000 0.122 0.000 1.023 5 Q CA -0.980 54.829 55.803 0.009 0.000 0.829 5 Q CB 1.187 29.945 28.738 0.033 0.000 1.306 5 Q HN 0.613 nan 8.270 nan 0.000 0.449 6 Y N 2.032 122.451 120.300 0.197 0.000 2.411 6 Y HA 0.366 5.005 4.550 0.149 0.000 0.333 6 Y C -1.625 174.322 175.900 0.078 0.000 1.186 6 Y CA -1.756 56.427 58.100 0.139 0.000 1.381 6 Y CB 0.353 38.875 38.460 0.103 0.000 1.273 6 Y HN 0.567 nan 8.280 nan 0.000 0.546 7 P HA 0.011 nan 4.420 nan 0.000 0.269 7 P C -0.878 176.519 177.300 0.161 0.000 1.215 7 P CA -0.220 62.949 63.100 0.115 0.000 0.780 7 P CB 0.568 32.268 31.700 -0.000 0.000 0.898 8 D N 0.663 121.158 120.400 0.158 0.000 2.425 8 D HA 0.162 4.933 4.640 0.218 0.000 0.247 8 D C -0.407 176.050 176.300 0.261 0.000 1.147 8 D CA 0.515 54.631 54.000 0.194 0.000 0.879 8 D CB 0.283 41.180 40.800 0.161 0.000 1.179 8 D HN -0.067 nan 8.370 nan 0.000 0.456 9 V N 3.624 123.730 119.914 0.321 0.000 2.532 9 V HA 0.054 4.305 4.120 0.218 0.000 0.294 9 V C -0.529 175.878 176.094 0.522 0.000 1.036 9 V CA -1.092 61.499 62.300 0.485 0.000 0.876 9 V CB 1.126 33.215 31.823 0.445 0.000 1.012 9 V HN 0.413 nan 8.190 nan 0.000 0.432 10 Y N 5.340 125.873 120.300 0.390 0.000 2.610 10 Y HA 0.272 4.944 4.550 0.203 0.000 0.332 10 Y C 0.775 176.908 175.900 0.388 0.000 1.201 10 Y CA 0.180 58.409 58.100 0.216 0.000 1.465 10 Y CB 0.488 38.878 38.460 -0.116 0.000 1.283 10 Y HN 0.558 nan 8.280 nan 0.000 0.563 11 R N 4.664 124.822 120.500 -0.570 0.000 2.229 11 R HA 0.119 4.590 4.340 0.218 0.000 0.332 11 R C -1.110 174.666 176.300 -0.873 0.000 0.989 11 R CA -0.798 54.926 56.100 -0.628 0.000 0.842 11 R CB 0.573 30.500 30.300 -0.621 0.000 1.119 11 R HN 0.605 nan 8.270 nan 0.000 0.456 12 D N 3.129 123.294 120.400 -0.392 0.000 2.435 12 D HA -0.002 4.769 4.640 0.218 0.000 0.230 12 D C 0.467 176.670 176.300 -0.162 0.000 1.215 12 D CA 0.014 53.925 54.000 -0.149 0.000 0.947 12 D CB 0.770 41.672 40.800 0.169 0.000 1.048 12 D HN 0.401 nan 8.370 nan 0.000 0.512 13 E N 1.503 121.590 120.200 -0.189 0.000 2.478 13 E HA -0.089 4.392 4.350 0.218 0.000 0.198 13 E C 1.600 178.165 176.600 -0.059 0.000 1.046 13 E CA 0.536 56.857 56.400 -0.132 0.000 0.870 13 E CB -0.045 29.582 29.700 -0.122 0.000 0.818 13 E HN 0.611 nan 8.360 nan 0.000 0.527 14 T N -1.872 112.665 114.554 -0.028 0.000 3.081 14 T HA 0.229 4.710 4.350 0.218 0.000 0.255 14 T C 1.038 175.739 174.700 0.002 0.000 1.113 14 T CA 0.231 62.328 62.100 -0.004 0.000 1.082 14 T CB 0.105 68.981 68.868 0.014 0.000 0.939 14 T HN 0.051 nan 8.240 nan 0.000 0.506 15 A N 1.710 124.532 122.820 0.003 0.000 2.410 15 A HA 0.600 5.051 4.320 0.218 0.000 0.292 15 A C -0.298 177.296 177.584 0.015 0.000 1.232 15 A CA -0.438 51.608 52.037 0.016 0.000 0.893 15 A CB -0.134 18.884 19.000 0.031 0.000 1.131 15 A HN 0.410 nan 8.150 nan 0.000 0.530 16 V N 3.283 123.206 119.914 0.015 0.000 2.760 16 V HA 0.431 4.682 4.120 0.218 0.000 0.309 16 V C -0.553 175.541 176.094 -0.001 0.000 1.077 16 V CA -0.654 61.661 62.300 0.026 0.000 0.910 16 V CB 1.966 33.798 31.823 0.016 0.000 1.008 16 V HN 0.940 nan 8.190 nan 0.000 0.424 17 Q N 1.532 121.341 119.800 0.016 0.000 2.342 17 Q HA 0.547 5.018 4.340 0.218 0.000 0.267 17 Q C -1.075 174.832 176.000 -0.155 0.000 1.038 17 Q CA -0.431 55.298 55.803 -0.124 0.000 0.832 17 Q CB 2.314 30.954 28.738 -0.164 0.000 1.323 17 Q HN 0.845 nan 8.270 nan 0.000 0.448 18 D N 0.787 121.007 120.400 -0.301 0.000 2.280 18 D HA 0.259 5.030 4.640 0.218 0.000 0.236 18 D C -1.434 174.560 176.300 -0.511 0.000 1.082 18 D CA -0.333 53.514 54.000 -0.255 0.000 0.834 18 D CB 0.521 41.206 40.800 -0.192 0.000 1.100 18 D HN 0.400 nan 8.370 nan 0.000 0.486 19 Y N 4.140 124.208 120.300 -0.388 0.000 2.721 19 Y HA 0.244 4.924 4.550 0.217 0.000 0.328 19 Y C 0.090 175.600 175.900 -0.650 0.000 1.003 19 Y CA -0.695 56.966 58.100 -0.732 0.000 1.275 19 Y CB 0.302 38.103 38.460 -1.098 0.000 1.097 19 Y HN 0.551 nan 8.280 nan 0.000 0.514 20 H N 1.466 120.402 119.070 -0.224 0.000 2.713 20 H HA -0.224 4.463 4.556 0.218 0.000 0.311 20 H C 1.447 176.713 175.328 -0.102 0.000 1.175 20 H CA 0.934 56.887 56.048 -0.159 0.000 1.143 20 H CB -1.482 28.180 29.762 -0.166 0.000 1.434 20 H HN 1.073 nan 8.280 nan 0.000 0.418 21 G N -0.542 108.228 108.800 -0.050 0.000 2.217 21 G HA2 -0.339 3.752 3.960 0.218 0.000 0.246 21 G HA3 -0.339 3.752 3.960 0.218 0.000 0.246 21 G C 0.043 174.956 174.900 0.021 0.000 0.990 21 G CA 0.637 45.728 45.100 -0.015 0.000 0.627 21 G HN 0.883 nan 8.290 nan 0.000 0.522 22 H N 1.677 120.705 119.070 -0.071 0.000 2.652 22 H HA 0.566 5.252 4.556 0.217 0.000 0.298 22 H C 0.091 175.437 175.328 0.030 0.000 1.076 22 H CA -0.690 55.358 56.048 -0.001 0.000 1.360 22 H CB 0.443 30.220 29.762 0.025 0.000 1.421 22 H HN -0.058 nan 8.280 nan 0.000 0.464 23 K N 6.006 126.530 120.400 0.207 0.000 2.234 23 K HA 0.229 4.680 4.320 0.218 0.000 0.282 23 K C -0.518 176.280 176.600 0.330 0.000 1.039 23 K CA -0.483 55.922 56.287 0.197 0.000 0.928 23 K CB 1.251 33.795 32.500 0.074 0.000 1.039 23 K HN 0.548 nan 8.250 nan 0.000 0.470 24 I N 3.116 123.869 120.570 0.305 0.000 2.436 24 I HA 0.162 4.463 4.170 0.218 0.000 0.289 24 I C -0.066 176.173 176.117 0.204 0.000 1.010 24 I CA -0.736 60.735 61.300 0.284 0.000 1.098 24 I CB 1.476 39.654 38.000 0.298 0.000 1.266 24 I HN 0.467 nan 8.210 nan 0.000 0.434 25 C N 4.346 123.742 119.300 0.161 0.000 2.452 25 C HA 0.318 4.909 4.460 0.218 0.000 0.379 25 C C 0.728 175.772 174.990 0.090 0.000 1.275 25 C CA -0.259 58.813 59.018 0.091 0.000 2.056 25 C CB 0.328 28.096 27.740 0.046 0.000 2.506 25 C HN 0.667 nan 8.230 nan 0.000 0.560 26 D N 2.812 123.237 120.400 0.043 0.000 2.513 26 D HA 0.272 5.043 4.640 0.218 0.000 0.295 26 D C -1.301 174.938 176.300 -0.102 0.000 1.202 26 D CA -1.316 52.694 54.000 0.017 0.000 0.849 26 D CB 0.736 41.590 40.800 0.091 0.000 1.116 26 D HN 0.302 nan 8.370 nan 0.000 0.502 27 P HA -0.108 nan 4.420 nan 0.000 0.226 27 P C 0.249 177.237 177.300 -0.521 0.000 1.153 27 P CA 0.672 63.499 63.100 -0.454 0.000 0.777 27 P CB 0.072 31.332 31.700 -0.732 0.000 0.794 28 Y N -0.971 119.221 120.300 -0.180 0.000 2.658 28 Y HA 0.500 5.178 4.550 0.214 0.000 0.276 28 Y C 2.248 177.799 175.900 -0.582 0.000 1.167 28 Y CA -0.581 57.192 58.100 -0.545 0.000 1.230 28 Y CB -0.997 37.126 38.460 -0.563 0.000 1.144 28 Y HN -0.072 nan 8.280 nan 0.000 0.529 29 A N 1.256 123.984 122.820 -0.155 0.000 1.986 29 A HA -0.194 4.257 4.320 0.218 0.000 0.220 29 A C 1.910 179.463 177.584 -0.051 0.000 1.171 29 A CA 1.722 53.720 52.037 -0.064 0.000 0.640 29 A CB -1.055 17.970 19.000 0.042 0.000 0.811 29 A HN 0.821 nan 8.150 nan 0.000 0.451 30 W N -0.495 120.810 121.300 0.008 0.000 2.421 30 W HA -0.028 4.735 4.660 0.173 0.000 0.270 30 W C 0.952 177.441 176.519 -0.049 0.000 1.233 30 W CA 0.596 57.939 57.345 -0.003 0.000 1.226 30 W CB -1.031 28.448 29.460 0.032 0.000 1.121 30 W HN 0.239 nan 8.180 nan 0.000 0.579 31 L N 1.237 122.107 121.223 -0.588 0.000 2.622 31 L HA -0.074 4.397 4.340 0.218 0.000 0.233 31 L C 2.124 178.811 176.870 -0.305 0.000 1.156 31 L CA 1.001 55.493 54.840 -0.581 0.000 0.866 31 L CB -0.521 40.952 42.059 -0.976 0.000 0.980 31 L HN -0.007 nan 8.230 nan 0.000 0.448 32 E N -0.544 119.530 120.200 -0.210 0.000 2.347 32 E HA -0.144 4.337 4.350 0.218 0.000 0.196 32 E C 0.416 176.943 176.600 -0.121 0.000 1.008 32 E CA 0.313 56.597 56.400 -0.193 0.000 0.852 32 E CB 0.073 29.709 29.700 -0.108 0.000 0.783 32 E HN 0.229 nan 8.360 nan 0.000 0.505 33 D N 0.558 120.937 120.400 -0.036 0.000 2.428 33 D HA 0.039 4.810 4.640 0.218 0.000 0.221 33 D C -1.705 174.593 176.300 -0.002 0.000 1.123 33 D CA -2.599 51.404 54.000 0.004 0.000 0.869 33 D CB 1.165 42.000 40.800 0.059 0.000 1.032 33 D HN -0.121 nan 8.370 nan 0.000 0.506 34 P HA -0.008 nan 4.420 nan 0.000 0.233 34 P C 0.200 177.501 177.300 0.002 0.000 1.167 34 P CA 0.542 63.626 63.100 -0.026 0.000 0.770 34 P CB 0.642 32.310 31.700 -0.052 0.000 0.837 35 D N -0.462 119.945 120.400 0.011 0.000 2.360 35 D HA 0.011 4.782 4.640 0.218 0.000 0.210 35 D C 0.938 177.256 176.300 0.031 0.000 1.047 35 D CA 0.384 54.394 54.000 0.016 0.000 0.854 35 D CB 0.205 41.011 40.800 0.009 0.000 0.936 35 D HN 0.245 nan 8.370 nan 0.000 0.514 36 S N 0.605 116.335 115.700 0.050 0.000 2.592 36 S HA 0.102 4.703 4.470 0.218 0.000 0.271 36 S C 1.271 175.908 174.600 0.062 0.000 1.326 36 S CA -0.498 57.735 58.200 0.056 0.000 1.024 36 S CB 2.046 65.296 63.200 0.084 0.000 0.921 36 S HN -0.154 nan 8.310 nan 0.000 0.527 37 E N 1.694 121.916 120.200 0.037 0.000 2.153 37 E HA -0.163 4.318 4.350 0.218 0.000 0.194 37 E C 2.015 178.653 176.600 0.063 0.000 0.988 37 E CA 1.401 57.822 56.400 0.036 0.000 0.811 37 E CB -0.480 29.223 29.700 0.005 0.000 0.746 37 E HN 0.791 nan 8.360 nan 0.000 0.466 38 Q N -0.092 119.741 119.800 0.055 0.000 2.050 38 Q HA -0.080 4.391 4.340 0.218 0.000 0.202 38 Q C 2.252 178.459 176.000 0.344 0.000 0.980 38 Q CA 1.996 57.848 55.803 0.081 0.000 0.840 38 Q CB -0.545 28.102 28.738 -0.152 0.000 0.898 38 Q HN 0.178 nan 8.270 nan 0.000 0.424 39 T N 0.709 115.470 114.554 0.345 0.000 2.777 39 T HA -0.084 4.397 4.350 0.218 0.000 0.266 39 T C 1.512 176.359 174.700 0.244 0.000 1.040 39 T CA 1.146 63.428 62.100 0.304 0.000 1.141 39 T CB -0.095 68.865 68.868 0.153 0.000 0.868 39 T HN 0.204 nan 8.240 nan 0.000 0.444 40 K N 1.256 121.754 120.400 0.163 0.000 2.057 40 K HA 0.015 4.466 4.320 0.218 0.000 0.207 40 K C 2.653 179.334 176.600 0.136 0.000 1.049 40 K CA 1.219 57.578 56.287 0.120 0.000 0.931 40 K CB -0.273 32.272 32.500 0.074 0.000 0.714 40 K HN 0.274 nan 8.250 nan 0.000 0.440 41 A N 1.080 123.993 122.820 0.155 0.000 1.933 41 A HA -0.171 4.280 4.320 0.218 0.000 0.218 41 A C 1.982 179.674 177.584 0.181 0.000 1.175 41 A CA 1.091 53.211 52.037 0.138 0.000 0.628 41 A CB -0.654 18.418 19.000 0.120 0.000 0.814 41 A HN 0.366 nan 8.150 nan 0.000 0.444 42 F N 0.752 120.776 119.950 0.124 0.000 2.102 42 F HA -0.174 4.469 4.527 0.193 0.000 0.298 42 F C 2.208 178.030 175.800 0.036 0.000 1.105 42 F CA 2.128 60.195 58.000 0.111 0.000 1.239 42 F CB -0.312 38.781 39.000 0.155 0.000 0.991 42 F HN 0.030 nan 8.300 nan 0.000 0.474 43 V N 0.703 120.745 119.914 0.214 0.000 2.295 43 V HA -0.263 3.988 4.120 0.218 0.000 0.246 43 V C 2.457 178.518 176.094 -0.055 0.000 1.049 43 V CA 2.166 64.498 62.300 0.053 0.000 1.024 43 V CB -0.693 31.186 31.823 0.094 0.000 0.648 43 V HN 0.331 nan 8.190 nan 0.000 0.447 44 E N 0.359 120.554 120.200 -0.008 0.000 2.058 44 E HA -0.218 4.263 4.350 0.218 0.000 0.194 44 E C 2.386 178.956 176.600 -0.051 0.000 0.997 44 E CA 1.612 58.001 56.400 -0.018 0.000 0.801 44 E CB -0.471 29.236 29.700 0.012 0.000 0.746 44 E HN 0.574 nan 8.360 nan 0.000 0.450 45 A N 1.471 124.249 122.820 -0.070 0.000 1.933 45 A HA -0.206 4.245 4.320 0.218 0.000 0.218 45 A C 2.136 179.629 177.584 -0.153 0.000 1.175 45 A CA 1.248 53.232 52.037 -0.088 0.000 0.628 45 A CB -0.303 18.655 19.000 -0.070 0.000 0.814 45 A HN 0.125 nan 8.150 nan 0.000 0.444 46 Q N 0.018 119.657 119.800 -0.268 0.000 2.046 46 Q HA -0.132 4.339 4.340 0.218 0.000 0.200 46 Q C 1.771 177.673 176.000 -0.164 0.000 0.975 46 Q CA 1.427 57.057 55.803 -0.288 0.000 0.836 46 Q CB -0.579 27.889 28.738 -0.450 0.000 0.896 46 Q HN 0.640 nan 8.270 nan 0.000 0.428 47 N N 1.070 119.703 118.700 -0.112 0.000 2.205 47 N HA -0.122 4.749 4.740 0.218 0.000 0.186 47 N C 1.486 176.992 175.510 -0.008 0.000 1.015 47 N CA 0.955 53.996 53.050 -0.016 0.000 0.862 47 N CB -0.085 38.394 38.487 -0.013 0.000 0.986 47 N HN 0.255 nan 8.380 nan 0.000 0.429 48 K N 0.497 120.874 120.400 -0.039 0.000 2.283 48 K HA 0.009 4.460 4.320 0.218 0.000 0.202 48 K C 1.954 178.523 176.600 -0.053 0.000 1.048 48 K CA 0.621 56.892 56.287 -0.026 0.000 0.948 48 K CB 0.038 32.528 32.500 -0.017 0.000 0.742 48 K HN 0.388 nan 8.250 nan 0.000 0.458 49 I N -3.081 117.414 120.570 -0.124 0.000 2.731 49 I HA -0.031 4.270 4.170 0.218 0.000 0.260 49 I C 1.709 177.657 176.117 -0.281 0.000 1.138 49 I CA 0.723 61.868 61.300 -0.257 0.000 1.461 49 I CB -0.370 37.349 38.000 -0.469 0.000 1.128 49 I HN -0.195 nan 8.210 nan 0.000 0.438 50 T N 1.627 116.068 114.554 -0.188 0.000 2.812 50 T HA -0.034 4.447 4.350 0.218 0.000 0.264 50 T C 2.113 176.825 174.700 0.021 0.000 1.042 50 T CA 1.606 63.645 62.100 -0.101 0.000 1.140 50 T CB -0.217 68.618 68.868 -0.055 0.000 0.870 50 T HN 0.185 nan 8.240 nan 0.000 0.445 51 V N 2.323 122.247 119.914 0.017 0.000 2.295 51 V HA -0.094 4.157 4.120 0.218 0.000 0.246 51 V C -0.554 175.561 176.094 0.035 0.000 1.049 51 V CA 1.664 63.971 62.300 0.012 0.000 1.024 51 V CB -1.501 30.336 31.823 0.023 0.000 0.648 51 V HN 0.360 nan 8.190 nan 0.000 0.447 52 P HA -0.162 nan 4.420 nan 0.000 0.218 52 P C 1.664 179.018 177.300 0.089 0.000 1.149 52 P CA 1.316 64.449 63.100 0.054 0.000 0.817 52 P CB -0.115 31.619 31.700 0.057 0.000 0.785 53 F N 0.251 120.196 119.950 -0.009 0.000 2.102 53 F HA -0.144 4.519 4.527 0.227 0.000 0.298 53 F C 1.920 177.759 175.800 0.064 0.000 1.105 53 F CA 1.490 59.519 58.000 0.049 0.000 1.239 53 F CB -0.676 38.343 39.000 0.032 0.000 0.991 53 F HN -0.262 nan 8.300 nan 0.000 0.474 54 L N -0.164 121.177 121.223 0.197 0.000 2.072 54 L HA -0.144 4.327 4.340 0.218 0.000 0.205 54 L C 2.264 179.129 176.870 -0.009 0.000 1.079 54 L CA 1.474 56.376 54.840 0.105 0.000 0.752 54 L CB -0.749 41.377 42.059 0.112 0.000 0.906 54 L HN 0.122 nan 8.230 nan 0.000 0.436 55 E N -0.652 119.542 120.200 -0.009 0.000 2.274 55 E HA -0.203 4.278 4.350 0.218 0.000 0.194 55 E C 2.159 178.734 176.600 -0.043 0.000 0.996 55 E CA 0.855 57.241 56.400 -0.024 0.000 0.840 55 E CB 0.040 29.732 29.700 -0.014 0.000 0.772 55 E HN 0.305 nan 8.360 nan 0.000 0.491 56 Q N 0.460 120.220 119.800 -0.065 0.000 2.291 56 Q HA -0.080 4.391 4.340 0.218 0.000 0.205 56 Q C 1.018 176.956 176.000 -0.103 0.000 0.970 56 Q CA 0.550 56.303 55.803 -0.082 0.000 0.876 56 Q CB -0.641 28.039 28.738 -0.096 0.000 0.935 56 Q HN 0.465 nan 8.270 nan 0.000 0.455 57 C N 2.975 122.200 119.300 -0.125 0.000 2.624 57 C HA 0.344 4.935 4.460 0.218 0.000 0.397 57 C C -0.837 174.119 174.990 -0.057 0.000 1.331 57 C CA -1.414 57.544 59.018 -0.101 0.000 1.716 57 C CB 0.720 28.404 27.740 -0.093 0.000 2.452 57 C HN 0.519 nan 8.230 nan 0.000 0.586 58 P HA -0.064 nan 4.420 nan 0.000 0.226 58 P C 1.259 178.512 177.300 -0.078 0.000 1.153 58 P CA 1.198 64.265 63.100 -0.056 0.000 0.777 58 P CB 0.027 31.702 31.700 -0.041 0.000 0.794 59 I N -0.123 120.429 120.570 -0.029 0.000 2.493 59 I HA -0.122 4.179 4.170 0.218 0.000 0.254 59 I C 2.822 178.912 176.117 -0.045 0.000 1.160 59 I CA 1.026 62.313 61.300 -0.021 0.000 1.445 59 I CB -0.679 37.421 38.000 0.167 0.000 1.086 59 I HN -0.154 nan 8.210 nan 0.000 0.433 60 R N 0.662 121.155 120.500 -0.012 0.000 2.083 60 R HA -0.168 4.303 4.340 0.218 0.000 0.237 60 R C 2.337 178.627 176.300 -0.016 0.000 1.137 60 R CA 1.747 57.857 56.100 0.017 0.000 0.951 60 R CB -0.698 29.604 30.300 0.004 0.000 0.851 60 R HN 0.442 nan 8.270 nan 0.000 0.434 61 G N 0.548 109.297 108.800 -0.085 0.000 2.408 61 G HA2 -0.188 3.903 3.960 0.218 0.000 0.217 61 G HA3 -0.188 3.903 3.960 0.218 0.000 0.217 61 G C 1.454 176.229 174.900 -0.208 0.000 1.150 61 G CA 0.403 45.438 45.100 -0.110 0.000 0.776 61 G HN 0.218 nan 8.290 nan 0.000 0.542 62 L N -1.124 119.864 121.223 -0.392 0.000 2.027 62 L HA -0.046 4.425 4.340 0.218 0.000 0.206 62 L C 2.545 178.946 176.870 -0.782 0.000 1.074 62 L CA 1.155 55.528 54.840 -0.778 0.000 0.745 62 L CB -0.486 40.706 42.059 -1.445 0.000 0.898 62 L HN 0.246 nan 8.230 nan 0.000 0.433 63 Y N 1.003 120.930 120.300 -0.622 0.000 2.145 63 Y HA -0.320 4.363 4.550 0.220 0.000 0.286 63 Y C 2.755 178.622 175.900 -0.056 0.000 1.145 63 Y CA 1.966 59.969 58.100 -0.163 0.000 1.148 63 Y CB -0.111 38.398 38.460 0.082 0.000 0.981 63 Y HN 0.023 nan 8.280 nan 0.000 0.507 64 K N 0.383 120.863 120.400 0.134 0.000 2.057 64 K HA -0.274 4.177 4.320 0.218 0.000 0.207 64 K C 2.248 178.839 176.600 -0.013 0.000 1.049 64 K CA 1.902 58.246 56.287 0.095 0.000 0.931 64 K CB -0.362 32.177 32.500 0.064 0.000 0.714 64 K HN 0.524 nan 8.250 nan 0.000 0.440 65 E N 0.292 120.446 120.200 -0.076 0.000 2.077 65 E HA -0.262 4.219 4.350 0.218 0.000 0.193 65 E C 2.158 178.719 176.600 -0.065 0.000 0.989 65 E CA 1.148 57.505 56.400 -0.072 0.000 0.800 65 E CB -0.006 29.630 29.700 -0.106 0.000 0.746 65 E HN 0.135 nan 8.360 nan 0.000 0.452 66 R N 0.157 120.588 120.500 -0.115 0.000 2.092 66 R HA -0.105 4.366 4.340 0.218 0.000 0.231 66 R C 2.282 178.536 176.300 -0.076 0.000 1.119 66 R CA 1.613 57.663 56.100 -0.083 0.000 0.970 66 R CB -0.437 29.823 30.300 -0.067 0.000 0.864 66 R HN 0.245 nan 8.270 nan 0.000 0.440 67 M N -0.350 119.161 119.600 -0.149 0.000 2.117 67 M HA -0.095 4.516 4.480 0.218 0.000 0.262 67 M C 1.668 178.008 176.300 0.067 0.000 1.065 67 M CA 2.043 57.304 55.300 -0.064 0.000 1.114 67 M CB -0.540 32.033 32.600 -0.044 0.000 1.361 67 M HN 0.138 nan 8.290 nan 0.000 0.408 68 T N 0.081 114.665 114.554 0.049 0.000 2.788 68 T HA -0.132 4.349 4.350 0.218 0.000 0.268 68 T C 1.806 176.567 174.700 0.101 0.000 1.044 68 T CA 1.737 63.887 62.100 0.083 0.000 1.139 68 T CB -0.359 68.537 68.868 0.046 0.000 0.867 68 T HN 0.495 nan 8.240 nan 0.000 0.454 69 E N 0.905 121.149 120.200 0.073 0.000 2.028 69 E HA 0.080 4.561 4.350 0.218 0.000 0.190 69 E C 2.373 179.047 176.600 0.123 0.000 0.984 69 E CA 0.623 57.072 56.400 0.081 0.000 0.800 69 E CB -0.569 29.165 29.700 0.057 0.000 0.758 69 E HN 0.565 nan 8.360 nan 0.000 0.448 70 L N -1.007 120.299 121.223 0.138 0.000 2.240 70 L HA 0.067 4.538 4.340 0.218 0.000 0.211 70 L C 2.385 179.440 176.870 0.308 0.000 1.106 70 L CA 0.989 55.936 54.840 0.179 0.000 0.793 70 L CB -0.242 41.898 42.059 0.134 0.000 0.927 70 L HN 0.283 nan 8.230 nan 0.000 0.446 71 Y N 0.512 120.919 120.300 0.178 0.000 2.571 71 Y HA -0.101 4.581 4.550 0.220 0.000 0.294 71 Y C 1.022 176.999 175.900 0.128 0.000 1.141 71 Y CA 0.331 58.557 58.100 0.210 0.000 1.308 71 Y CB -0.063 38.453 38.460 0.093 0.000 1.002 71 Y HN 0.071 nan 8.280 nan 0.000 0.551 72 D N 1.138 121.616 120.400 0.130 0.000 2.551 72 D HA 0.068 4.839 4.640 0.218 0.000 0.223 72 D C -1.243 175.100 176.300 0.071 0.000 1.144 72 D CA 0.124 54.136 54.000 0.020 0.000 1.025 72 D CB -1.097 39.743 40.800 0.067 0.000 1.085 72 D HN 0.356 nan 8.370 nan 0.000 0.506 73 Y N -0.259 119.966 120.300 -0.125 0.000 2.562 73 Y HA 0.700 5.381 4.550 0.218 0.000 0.345 73 Y C -2.946 172.900 175.900 -0.090 0.000 1.045 73 Y CA -3.079 54.977 58.100 -0.072 0.000 1.028 73 Y CB 0.596 39.028 38.460 -0.046 0.000 1.297 73 Y HN -0.088 nan 8.280 nan 0.000 0.463 74 P HA 0.214 nan 4.420 nan 0.000 0.271 74 P C -1.476 175.827 177.300 0.007 0.000 1.216 74 P CA -0.173 62.944 63.100 0.028 0.000 0.771 74 P CB 0.825 32.693 31.700 0.279 0.000 0.864 75 K N 3.097 123.403 120.400 -0.157 0.000 2.483 75 K HA 0.414 4.865 4.320 0.218 0.000 0.256 75 K C -0.846 175.791 176.600 0.062 0.000 0.961 75 K CA -0.378 55.880 56.287 -0.048 0.000 0.873 75 K CB 1.023 33.400 32.500 -0.206 0.000 1.107 75 K HN 0.354 nan 8.250 nan 0.000 0.432 76 Y N 0.333 120.783 120.300 0.250 0.000 2.457 76 Y HA 0.330 5.011 4.550 0.219 0.000 0.333 76 Y C 0.930 176.987 175.900 0.262 0.000 1.119 76 Y CA -0.618 57.657 58.100 0.292 0.000 1.143 76 Y CB 1.880 40.435 38.460 0.158 0.000 1.230 76 Y HN 0.572 nan 8.280 nan 0.000 0.469 77 S N 0.120 116.121 115.700 0.503 0.000 2.730 77 S HA 0.425 5.026 4.470 0.218 0.000 0.284 77 S C -0.308 174.513 174.600 0.368 0.000 1.153 77 S CA -0.939 57.515 58.200 0.423 0.000 0.995 77 S CB 0.697 64.215 63.200 0.530 0.000 1.058 77 S HN 0.716 nan 8.310 nan 0.000 0.552 78 C N 2.231 121.712 119.300 0.302 0.000 2.634 78 C HA 0.200 4.791 4.460 0.218 0.000 0.417 78 C C 0.872 175.930 174.990 0.113 0.000 1.334 78 C CA 0.118 59.241 59.018 0.176 0.000 1.829 78 C CB -1.678 26.184 27.740 0.203 0.000 2.665 78 C HN 0.849 nan 8.230 nan 0.000 0.614 79 H N 1.593 120.302 119.070 -0.603 0.000 2.690 79 H HA 0.489 5.176 4.556 0.218 0.000 0.365 79 H C -0.105 175.021 175.328 -0.336 0.000 1.142 79 H CA 0.632 56.305 56.048 -0.624 0.000 1.417 79 H CB 0.278 29.295 29.762 -1.241 0.000 1.446 79 H HN 0.577 nan 8.280 nan 0.000 0.599 80 F N -1.334 118.590 119.950 -0.042 0.000 2.608 80 F HA 0.484 5.142 4.527 0.218 0.000 0.309 80 F C -0.868 174.930 175.800 -0.002 0.000 1.103 80 F CA -1.320 56.690 58.000 0.017 0.000 0.954 80 F CB 1.276 40.293 39.000 0.029 0.000 1.267 80 F HN 0.249 nan 8.300 nan 0.000 0.444 81 K N 2.653 123.044 120.400 -0.016 0.000 2.183 81 K HA 0.503 4.954 4.320 0.218 0.000 0.274 81 K C -1.178 175.315 176.600 -0.179 0.000 1.009 81 K CA -0.772 55.286 56.287 -0.381 0.000 0.888 81 K CB 0.908 33.056 32.500 -0.586 0.000 1.078 81 K HN 0.641 nan 8.250 nan 0.000 0.459 82 K N 2.595 122.852 120.400 -0.238 0.000 2.578 82 K HA 0.283 4.734 4.320 0.218 0.000 0.250 82 K C 0.127 176.633 176.600 -0.157 0.000 0.955 82 K CA -0.233 55.907 56.287 -0.245 0.000 0.825 82 K CB 1.563 33.644 32.500 -0.698 0.000 1.151 82 K HN 0.942 nan 8.250 nan 0.000 0.432 83 G N 3.942 112.675 108.800 -0.111 0.000 2.611 83 G HA2 -0.423 3.668 3.960 0.218 0.000 0.301 83 G HA3 -0.423 3.668 3.960 0.218 0.000 0.301 83 G C 0.520 175.348 174.900 -0.119 0.000 1.233 83 G CA 0.825 45.877 45.100 -0.081 0.000 0.993 83 G HN 0.700 nan 8.290 nan 0.000 0.553 84 K N 0.814 121.152 120.400 -0.103 0.000 2.404 84 K HA 0.304 4.755 4.320 0.218 0.000 0.194 84 K C 0.966 177.464 176.600 -0.170 0.000 1.023 84 K CA 0.267 56.486 56.287 -0.113 0.000 1.094 84 K CB 0.305 32.767 32.500 -0.064 0.000 0.841 84 K HN 0.529 nan 8.250 nan 0.000 0.523 85 R N 0.293 120.647 120.500 -0.244 0.000 2.832 85 R HA 0.356 4.827 4.340 0.218 0.000 0.271 85 R C -1.235 174.741 176.300 -0.540 0.000 0.996 85 R CA -0.870 55.011 56.100 -0.365 0.000 0.977 85 R CB 1.051 31.055 30.300 -0.494 0.000 1.168 85 R HN -0.019 nan 8.270 nan 0.000 0.482 86 Y N 0.504 120.495 120.300 -0.516 0.000 2.387 86 Y HA 0.455 5.136 4.550 0.218 0.000 0.330 86 Y C -0.338 174.981 175.900 -0.968 0.000 1.133 86 Y CA -0.300 57.504 58.100 -0.493 0.000 1.152 86 Y CB 1.198 39.541 38.460 -0.194 0.000 1.215 86 Y HN 0.349 nan 8.280 nan 0.000 0.466 87 F N 1.509 121.029 119.950 -0.715 0.000 2.588 87 F HA 0.614 5.272 4.527 0.218 0.000 0.314 87 F C -0.999 174.261 175.800 -0.900 0.000 1.069 87 F CA -1.357 56.041 58.000 -1.004 0.000 0.931 87 F CB 1.873 39.973 39.000 -1.500 0.000 1.260 87 F HN 0.405 nan 8.300 nan 0.000 0.465 88 Y N -1.001 118.975 120.300 -0.539 0.000 2.604 88 Y HA 0.691 5.372 4.550 0.218 0.000 0.331 88 Y C -2.082 173.753 175.900 -0.108 0.000 1.158 88 Y CA -2.326 55.593 58.100 -0.301 0.000 1.056 88 Y CB 0.597 38.747 38.460 -0.517 0.000 1.330 88 Y HN 0.384 nan 8.280 nan 0.000 0.457 89 F N 2.532 122.705 119.950 0.372 0.000 2.379 89 F HA 0.595 5.254 4.527 0.219 0.000 0.332 89 F C -0.472 175.621 175.800 0.488 0.000 1.096 89 F CA -0.404 57.799 58.000 0.339 0.000 1.105 89 F CB 1.295 40.454 39.000 0.264 0.000 1.189 89 F HN 0.610 nan 8.300 nan 0.000 0.515 90 Y N 2.609 123.164 120.300 0.426 0.000 2.482 90 Y HA 0.370 5.052 4.550 0.219 0.000 0.334 90 Y C -1.789 174.162 175.900 0.084 0.000 1.091 90 Y CA -1.524 56.648 58.100 0.120 0.000 1.027 90 Y CB 1.356 39.795 38.460 -0.033 0.000 1.306 90 Y HN 0.599 nan 8.280 nan 0.000 0.446 91 N N 2.817 121.217 118.700 -0.500 0.000 2.372 91 N HA 0.187 5.058 4.740 0.218 0.000 0.285 91 N C 0.534 175.473 175.510 -0.952 0.000 1.008 91 N CA 0.338 53.047 53.050 -0.568 0.000 0.880 91 N CB 2.127 40.450 38.487 -0.273 0.000 1.239 91 N HN 0.881 nan 8.380 nan 0.000 0.484 92 T N 0.191 114.217 114.554 -0.880 0.000 2.929 92 T HA 0.127 4.607 4.350 0.218 0.000 0.271 92 T C 1.149 175.666 174.700 -0.305 0.000 1.085 92 T CA 1.409 63.147 62.100 -0.603 0.000 1.125 92 T CB 0.142 68.834 68.868 -0.293 0.000 0.874 92 T HN 0.644 nan 8.240 nan 0.000 0.494 93 G N 0.764 109.383 108.800 -0.300 0.000 4.366 93 G HA2 0.062 4.153 3.960 0.218 0.000 0.194 93 G HA3 0.062 4.153 3.960 0.218 0.000 0.194 93 G C 0.549 175.340 174.900 -0.182 0.000 1.275 93 G CA -0.058 44.883 45.100 -0.265 0.000 0.847 93 G HN 0.415 nan 8.290 nan 0.000 0.299 94 L N 1.712 122.888 121.223 -0.078 0.000 3.069 94 L HA 0.381 4.852 4.340 0.218 0.000 0.271 94 L C 0.672 177.544 176.870 0.004 0.000 1.201 94 L CA -0.145 54.706 54.840 0.018 0.000 1.015 94 L CB 0.824 42.907 42.059 0.039 0.000 1.371 94 L HN 0.224 nan 8.230 nan 0.000 0.574 95 Q N 0.478 120.251 119.800 -0.045 0.000 2.361 95 Q HA 0.003 4.474 4.340 0.218 0.000 0.276 95 Q C 0.592 176.590 176.000 -0.003 0.000 1.022 95 Q CA -0.157 55.625 55.803 -0.035 0.000 0.898 95 Q CB 0.836 29.532 28.738 -0.071 0.000 1.246 95 Q HN 0.188 nan 8.270 nan 0.000 0.410 96 N N 0.877 119.578 118.700 0.002 0.000 2.166 96 N HA -0.112 4.759 4.740 0.218 0.000 0.186 96 N C -0.170 175.350 175.510 0.015 0.000 1.019 96 N CA 1.280 54.338 53.050 0.013 0.000 0.856 96 N CB 0.343 38.834 38.487 0.008 0.000 0.993 96 N HN 0.494 nan 8.380 nan 0.000 0.426 97 Q N 0.530 120.335 119.800 0.008 0.000 2.375 97 Q HA 0.246 4.717 4.340 0.218 0.000 0.271 97 Q C -0.256 175.754 176.000 0.017 0.000 1.074 97 Q CA -0.566 55.247 55.803 0.017 0.000 0.808 97 Q CB 2.738 31.489 28.738 0.022 0.000 1.327 97 Q HN 0.339 nan 8.270 nan 0.000 0.441 98 R N -0.377 120.145 120.500 0.037 0.000 2.679 98 R HA 0.514 4.985 4.340 0.218 0.000 0.269 98 R C -0.514 175.885 176.300 0.165 0.000 1.076 98 R CA -0.409 55.742 56.100 0.084 0.000 1.160 98 R CB 0.265 30.637 30.300 0.120 0.000 1.054 98 R HN 0.212 nan 8.270 nan 0.000 0.507 99 V N 2.819 122.843 119.914 0.183 0.000 2.513 99 V HA 0.227 4.478 4.120 0.218 0.000 0.299 99 V C -0.414 175.694 176.094 0.024 0.000 1.035 99 V CA -1.132 61.190 62.300 0.036 0.000 0.889 99 V CB 1.535 33.270 31.823 -0.146 0.000 0.988 99 V HN 0.591 nan 8.190 nan 0.000 0.440 100 L N 5.525 126.629 121.223 -0.197 0.000 2.290 100 L HA 0.517 4.988 4.340 0.218 0.000 0.284 100 L C -0.963 175.590 176.870 -0.528 0.000 1.078 100 L CA 0.214 54.767 54.840 -0.479 0.000 0.815 100 L CB 0.258 42.025 42.059 -0.486 0.000 1.162 100 L HN 0.526 nan 8.230 nan 0.000 0.435 101 Y N 3.519 123.486 120.300 -0.554 0.000 2.528 101 Y HA 0.694 5.375 4.550 0.218 0.000 0.335 101 Y C -0.139 175.352 175.900 -0.681 0.000 1.093 101 Y CA -0.555 57.177 58.100 -0.614 0.000 1.134 101 Y CB 2.063 39.914 38.460 -1.015 0.000 1.253 101 Y HN 0.402 nan 8.280 nan 0.000 0.478 102 V N 3.294 122.963 119.914 -0.408 0.000 2.876 102 V HA 0.614 4.865 4.120 0.218 0.000 0.312 102 V C -1.469 174.370 176.094 -0.424 0.000 1.085 102 V CA -0.397 61.467 62.300 -0.727 0.000 0.945 102 V CB 1.868 33.207 31.823 -0.807 0.000 1.017 102 V HN 0.916 nan 8.190 nan 0.000 0.428 103 Q N 2.962 122.497 119.800 -0.443 0.000 2.501 103 Q HA 0.527 4.998 4.340 0.218 0.000 0.288 103 Q C -1.177 174.708 176.000 -0.191 0.000 1.051 103 Q CA -0.882 54.799 55.803 -0.204 0.000 0.788 103 Q CB 2.131 30.835 28.738 -0.056 0.000 1.469 103 Q HN 0.535 nan 8.270 nan 0.000 0.416 104 D N 0.563 120.903 120.400 -0.100 0.000 2.348 104 D HA 0.078 4.849 4.640 0.218 0.000 0.211 104 D C 0.112 176.429 176.300 0.029 0.000 0.998 104 D CA 1.091 55.053 54.000 -0.063 0.000 0.873 104 D CB 0.640 41.406 40.800 -0.056 0.000 0.925 104 D HN 0.587 nan 8.370 nan 0.000 0.524 105 S N -1.272 114.459 115.700 0.052 0.000 2.611 105 S HA 0.191 4.792 4.470 0.218 0.000 0.268 105 S C 0.277 174.816 174.600 -0.103 0.000 1.156 105 S CA -0.690 57.554 58.200 0.073 0.000 0.817 105 S CB 0.940 64.151 63.200 0.018 0.000 1.122 105 S HN -0.184 nan 8.310 nan 0.000 0.466 106 L N 1.373 122.402 121.223 -0.323 0.000 2.191 106 L HA 0.119 4.590 4.340 0.218 0.000 0.212 106 L C 2.943 179.696 176.870 -0.195 0.000 1.103 106 L CA 2.758 57.371 54.840 -0.380 0.000 0.769 106 L CB -1.550 40.243 42.059 -0.443 0.000 0.908 106 L HN 1.056 nan 8.230 nan 0.000 0.438 107 E N -0.492 119.626 120.200 -0.138 0.000 2.442 107 E HA 0.315 4.796 4.350 0.218 0.000 0.195 107 E C 1.327 177.877 176.600 -0.083 0.000 1.030 107 E CA 0.492 56.826 56.400 -0.110 0.000 0.869 107 E CB -0.691 28.957 29.700 -0.087 0.000 0.857 107 E HN 0.453 nan 8.360 nan 0.000 0.505 108 G N -0.029 108.731 108.800 -0.067 0.000 2.539 108 G HA2 0.351 4.442 3.960 0.218 0.000 0.258 108 G HA3 0.351 4.442 3.960 0.218 0.000 0.258 108 G C -0.174 174.702 174.900 -0.040 0.000 1.202 108 G CA -0.156 44.915 45.100 -0.047 0.000 0.851 108 G HN 0.369 nan 8.290 nan 0.000 0.556 109 E N 0.220 120.399 120.200 -0.033 0.000 2.366 109 E HA 0.401 4.882 4.350 0.218 0.000 0.266 109 E C 0.531 177.125 176.600 -0.009 0.000 1.015 109 E CA -0.473 55.914 56.400 -0.022 0.000 0.906 109 E CB 0.530 30.220 29.700 -0.018 0.000 0.979 109 E HN 0.539 nan 8.360 nan 0.000 0.443 110 A N 5.116 127.946 122.820 0.018 0.000 2.322 110 A HA 0.481 4.932 4.320 0.218 0.000 0.269 110 A C -0.212 177.419 177.584 0.078 0.000 1.094 110 A CA -0.480 51.584 52.037 0.045 0.000 0.807 110 A CB 0.565 19.630 19.000 0.108 0.000 1.047 110 A HN 0.813 nan 8.150 nan 0.000 0.487 111 R N 0.364 120.911 120.500 0.079 0.000 2.808 111 R HA 0.650 5.121 4.340 0.218 0.000 0.272 111 R C -1.603 174.729 176.300 0.053 0.000 0.995 111 R CA -0.828 55.327 56.100 0.092 0.000 0.917 111 R CB 0.954 31.265 30.300 0.019 0.000 1.217 111 R HN 0.312 nan 8.270 nan 0.000 0.471 112 V N 2.688 122.567 119.914 -0.059 0.000 2.540 112 V HA -0.018 4.233 4.120 0.218 0.000 0.297 112 V C 0.398 176.381 176.094 -0.184 0.000 1.024 112 V CA 0.472 62.572 62.300 -0.334 0.000 1.105 112 V CB 0.195 31.846 31.823 -0.287 0.000 0.938 112 V HN 0.729 nan 8.190 nan 0.000 0.482 113 F N 5.379 125.083 119.950 -0.409 0.000 2.419 113 F HA 0.472 5.130 4.527 0.218 0.000 0.283 113 F C 0.313 175.922 175.800 -0.319 0.000 1.044 113 F CA 0.296 58.110 58.000 -0.309 0.000 1.376 113 F CB 0.617 39.450 39.000 -0.277 0.000 1.131 113 F HN 0.353 nan 8.300 nan 0.000 0.585 114 L N 1.252 122.246 121.223 -0.381 0.000 2.541 114 L HA 0.360 4.831 4.340 0.218 0.000 0.266 114 L C -1.835 174.874 176.870 -0.269 0.000 0.966 114 L CA -0.391 54.205 54.840 -0.407 0.000 0.871 114 L CB 1.175 42.971 42.059 -0.437 0.000 1.232 114 L HN -0.025 nan 8.230 nan 0.000 0.408 115 D N 6.298 126.560 120.400 -0.229 0.000 2.472 115 D HA 0.470 5.241 4.640 0.218 0.000 0.234 115 D C -2.002 174.242 176.300 -0.093 0.000 1.088 115 D CA -2.073 51.833 54.000 -0.155 0.000 0.882 115 D CB 2.010 42.717 40.800 -0.154 0.000 1.037 115 D HN 0.310 nan 8.370 nan 0.000 0.520 116 P HA -0.021 nan 4.420 nan 0.000 0.226 116 P C 1.012 178.306 177.300 -0.010 0.000 1.153 116 P CA 0.445 63.538 63.100 -0.012 0.000 0.777 116 P CB 0.341 32.056 31.700 0.026 0.000 0.794 117 N N 0.363 119.050 118.700 -0.020 0.000 2.289 117 N HA -0.103 4.768 4.740 0.218 0.000 0.184 117 N C 1.594 177.095 175.510 -0.016 0.000 1.016 117 N CA 1.155 54.195 53.050 -0.016 0.000 0.872 117 N CB -0.398 38.077 38.487 -0.021 0.000 0.973 117 N HN 0.349 nan 8.380 nan 0.000 0.433 118 I N -1.894 118.661 120.570 -0.026 0.000 3.564 118 I HA 0.059 4.360 4.170 0.218 0.000 0.294 118 I C 1.153 177.262 176.117 -0.013 0.000 1.289 118 I CA 0.447 61.734 61.300 -0.022 0.000 1.325 118 I CB -0.237 37.744 38.000 -0.033 0.000 1.039 118 I HN -0.078 nan 8.210 nan 0.000 0.474 119 L N 1.044 122.264 121.223 -0.005 0.000 2.592 119 L HA 0.258 4.729 4.340 0.218 0.000 0.227 119 L C 0.770 177.643 176.870 0.005 0.000 1.127 119 L CA 0.016 54.860 54.840 0.006 0.000 0.884 119 L CB -0.377 41.695 42.059 0.022 0.000 1.065 119 L HN 0.549 nan 8.230 nan 0.000 0.457 120 S N -3.299 112.401 115.700 0.001 0.000 2.688 120 S HA 0.368 4.969 4.470 0.218 0.000 0.275 120 S C -0.406 174.193 174.600 -0.002 0.000 1.175 120 S CA -0.755 57.444 58.200 -0.001 0.000 0.818 120 S CB 1.838 65.037 63.200 -0.002 0.000 1.157 120 S HN -0.101 nan 8.310 nan 0.000 0.482 121 D N 0.293 120.692 120.400 -0.001 0.000 2.407 121 D HA 0.186 4.957 4.640 0.218 0.000 0.208 121 D C 0.090 176.390 176.300 0.001 0.000 1.083 121 D CA 0.548 54.548 54.000 -0.000 0.000 0.844 121 D CB 0.208 41.008 40.800 0.001 0.000 0.967 121 D HN 0.692 nan 8.370 nan 0.000 0.506 122 D N -1.457 118.943 120.400 0.000 0.000 2.563 122 D HA 0.199 4.970 4.640 0.218 0.000 0.237 122 D C 1.312 177.613 176.300 0.002 0.000 1.282 122 D CA -0.190 53.811 54.000 0.002 0.000 0.816 122 D CB -0.116 40.685 40.800 0.003 0.000 1.066 122 D HN 0.020 nan 8.370 nan 0.000 0.501 123 G N 1.035 109.836 108.800 0.001 0.000 2.179 123 G HA2 -0.327 3.764 3.960 0.218 0.000 0.257 123 G HA3 -0.327 3.764 3.960 0.218 0.000 0.257 123 G C 0.883 175.785 174.900 0.003 0.000 1.010 123 G CA 0.964 46.066 45.100 0.003 0.000 0.736 123 G HN 0.681 nan 8.290 nan 0.000 0.513 124 T N -2.955 111.597 114.554 -0.004 0.000 3.163 124 T HA 0.535 5.016 4.350 0.218 0.000 0.252 124 T C 0.535 175.229 174.700 -0.010 0.000 1.056 124 T CA 0.325 62.418 62.100 -0.012 0.000 0.947 124 T CB 0.979 69.827 68.868 -0.033 0.000 1.016 124 T HN 0.545 nan 8.240 nan 0.000 0.554 125 V N 1.921 121.837 119.914 0.004 0.000 2.394 125 V HA 0.807 5.058 4.120 0.218 0.000 0.282 125 V C 0.158 176.273 176.094 0.035 0.000 1.031 125 V CA -0.813 61.499 62.300 0.020 0.000 0.881 125 V CB 0.790 32.628 31.823 0.025 0.000 0.982 125 V HN 0.679 nan 8.190 nan 0.000 0.451 126 A N 4.498 127.348 122.820 0.050 0.000 2.454 126 A HA 0.842 5.293 4.320 0.218 0.000 0.302 126 A C -0.987 176.653 177.584 0.094 0.000 1.079 126 A CA -0.776 51.298 52.037 0.061 0.000 0.731 126 A CB 1.502 20.532 19.000 0.048 0.000 1.299 126 A HN 0.787 nan 8.150 nan 0.000 0.413 127 L N 1.076 122.368 121.223 0.115 0.000 2.453 127 L HA 0.451 4.922 4.340 0.218 0.000 0.272 127 L C 0.599 177.555 176.870 0.142 0.000 1.182 127 L CA 0.892 55.835 54.840 0.172 0.000 0.858 127 L CB 0.208 42.396 42.059 0.215 0.000 1.120 127 L HN 0.693 nan 8.230 nan 0.000 0.474 128 R N 4.249 124.840 120.500 0.150 0.000 2.680 128 R HA 0.541 5.012 4.340 0.218 0.000 0.278 128 R C -0.640 175.728 176.300 0.113 0.000 1.582 128 R CA 0.185 56.353 56.100 0.114 0.000 1.177 128 R CB 0.374 30.723 30.300 0.081 0.000 1.232 128 R HN 1.056 nan 8.270 nan 0.000 0.528 129 G N 2.879 111.761 108.800 0.137 0.000 2.721 129 G HA2 -0.197 3.894 3.960 0.218 0.000 0.686 129 G HA3 -0.197 3.894 3.960 0.218 0.000 0.686 129 G C -1.459 173.547 174.900 0.175 0.000 1.236 129 G CA -0.245 44.899 45.100 0.073 0.000 0.786 129 G HN 0.749 nan 8.290 nan 0.000 0.616 130 Y N -2.379 117.950 120.300 0.050 0.000 2.677 130 Y HA 0.888 5.569 4.550 0.218 0.000 0.334 130 Y C -0.301 175.616 175.900 0.029 0.000 1.196 130 Y CA -1.055 57.015 58.100 -0.051 0.000 1.059 130 Y CB 0.901 39.379 38.460 0.031 0.000 1.315 130 Y HN 2.244 nan 8.280 nan 0.000 0.455 131 A N 1.907 124.807 122.820 0.134 0.000 2.465 131 A HA 0.704 5.155 4.320 0.218 0.000 0.292 131 A C -2.111 175.712 177.584 0.399 0.000 1.041 131 A CA -0.626 51.612 52.037 0.334 0.000 0.718 131 A CB 0.538 19.768 19.000 0.382 0.000 1.266 131 A HN 0.592 nan 8.150 nan 0.000 0.403 132 F N 1.991 122.190 119.950 0.416 0.000 2.375 132 F HA 0.455 5.113 4.527 0.218 0.000 0.333 132 F C 1.591 177.258 175.800 -0.223 0.000 1.104 132 F CA 0.517 58.630 58.000 0.187 0.000 1.149 132 F CB 1.541 40.618 39.000 0.128 0.000 1.190 132 F HN 0.676 nan 8.300 nan 0.000 0.533 133 S N 0.942 116.247 115.700 -0.659 0.000 2.576 133 S HA -0.014 4.587 4.470 0.218 0.000 0.272 133 S C 1.181 175.658 174.600 -0.205 0.000 1.352 133 S CA -0.446 57.235 58.200 -0.866 0.000 1.021 133 S CB 0.912 63.540 63.200 -0.952 0.000 0.887 133 S HN 0.736 nan 8.310 nan 0.000 0.542 134 E N 1.370 121.484 120.200 -0.144 0.000 2.130 134 E HA -0.230 4.251 4.350 0.218 0.000 0.196 134 E C 1.288 177.831 176.600 -0.095 0.000 0.998 134 E CA 2.090 58.386 56.400 -0.173 0.000 0.806 134 E CB -0.447 29.013 29.700 -0.400 0.000 0.738 134 E HN 0.893 nan 8.360 nan 0.000 0.459 135 D N -1.430 118.936 120.400 -0.056 0.000 2.349 135 D HA 0.049 4.820 4.640 0.218 0.000 0.224 135 D C 1.361 177.660 176.300 -0.001 0.000 1.029 135 D CA 0.883 54.876 54.000 -0.013 0.000 0.879 135 D CB -0.291 40.522 40.800 0.023 0.000 0.906 135 D HN 0.329 nan 8.370 nan 0.000 0.528 136 G N 0.371 109.177 108.800 0.009 0.000 2.162 136 G HA2 -0.318 3.773 3.960 0.218 0.000 0.260 136 G HA3 -0.318 3.773 3.960 0.218 0.000 0.260 136 G C 0.907 175.873 174.900 0.111 0.000 0.976 136 G CA 0.421 45.555 45.100 0.057 0.000 0.655 136 G HN 0.387 nan 8.290 nan 0.000 0.533 137 E N -1.165 119.081 120.200 0.076 0.000 2.447 137 E HA 0.219 4.700 4.350 0.218 0.000 0.195 137 E C 0.186 176.657 176.600 -0.216 0.000 1.028 137 E CA 0.503 56.901 56.400 -0.004 0.000 0.876 137 E CB 0.302 30.031 29.700 0.049 0.000 0.885 137 E HN 0.638 nan 8.360 nan 0.000 0.500 138 Y N -0.751 119.556 120.300 0.012 0.000 2.545 138 Y HA 0.460 5.141 4.550 0.218 0.000 0.348 138 Y C -0.880 175.071 175.900 0.085 0.000 1.002 138 Y CA -1.314 56.811 58.100 0.041 0.000 1.039 138 Y CB 1.762 40.147 38.460 -0.125 0.000 1.271 138 Y HN -0.206 nan 8.280 nan 0.000 0.467 139 F N 1.759 121.866 119.950 0.263 0.000 2.573 139 F HA 0.823 5.481 4.527 0.218 0.000 0.316 139 F C -1.269 174.722 175.800 0.320 0.000 1.148 139 F CA -0.886 57.152 58.000 0.063 0.000 0.940 139 F CB 0.988 39.913 39.000 -0.124 0.000 1.214 139 F HN 0.534 nan 8.300 nan 0.000 0.448 140 A N 5.372 128.033 122.820 -0.265 0.000 2.324 140 A HA 0.801 5.252 4.320 0.218 0.000 0.330 140 A C -2.002 175.068 177.584 -0.855 0.000 1.165 140 A CA -0.469 51.130 52.037 -0.730 0.000 0.813 140 A CB 0.704 19.284 19.000 -0.701 0.000 1.197 140 A HN 0.991 nan 8.150 nan 0.000 0.484 141 Y N -0.642 119.172 120.300 -0.809 0.000 2.513 141 Y HA 0.721 5.402 4.550 0.218 0.000 0.340 141 Y C 0.064 175.801 175.900 -0.272 0.000 1.055 141 Y CA -1.041 56.771 58.100 -0.479 0.000 1.020 141 Y CB 0.803 39.042 38.460 -0.370 0.000 1.301 141 Y HN 0.837 nan 8.280 nan 0.000 0.453 142 G N 3.194 111.966 108.800 -0.047 0.000 2.377 142 G HA2 0.611 4.702 3.960 0.218 0.000 0.299 142 G HA3 0.611 4.702 3.960 0.218 0.000 0.299 142 G C -1.472 173.471 174.900 0.072 0.000 1.150 142 G CA -1.005 44.058 45.100 -0.061 0.000 0.847 142 G HN 0.742 nan 8.290 nan 0.000 0.501 143 L N 1.185 122.423 121.223 0.024 0.000 2.362 143 L HA 0.503 4.974 4.340 0.218 0.000 0.275 143 L C -0.017 176.889 176.870 0.060 0.000 0.998 143 L CA -0.654 54.234 54.840 0.080 0.000 0.820 143 L CB 2.319 44.426 42.059 0.079 0.000 1.270 143 L HN 0.407 nan 8.230 nan 0.000 0.415 144 S N 1.540 117.283 115.700 0.071 0.000 2.482 144 S HA 0.779 5.380 4.470 0.218 0.000 0.303 144 S C -0.375 174.255 174.600 0.050 0.000 1.091 144 S CA -0.594 57.648 58.200 0.070 0.000 1.057 144 S CB 1.979 65.222 63.200 0.071 0.000 1.031 144 S HN 0.658 nan 8.310 nan 0.000 0.485 145 A N 1.555 124.400 122.820 0.042 0.000 2.317 145 A HA 0.728 5.179 4.320 0.218 0.000 0.327 145 A C 0.653 178.197 177.584 -0.065 0.000 1.178 145 A CA -0.551 51.482 52.037 -0.007 0.000 0.817 145 A CB 0.221 19.215 19.000 -0.010 0.000 1.189 145 A HN 1.185 nan 8.150 nan 0.000 0.489 146 S N 0.743 116.369 115.700 -0.122 0.000 3.476 146 S HA -0.172 4.429 4.470 0.218 0.000 0.309 146 S C 1.393 175.925 174.600 -0.114 0.000 1.222 146 S CA 1.817 59.869 58.200 -0.247 0.000 0.922 146 S CB -1.582 61.182 63.200 -0.726 0.000 1.023 146 S HN 2.820 nan 8.310 nan 0.000 0.591 147 G N 0.031 108.826 108.800 -0.009 0.000 2.179 147 G HA2 -0.312 3.779 3.960 0.218 0.000 0.260 147 G HA3 -0.312 3.779 3.960 0.218 0.000 0.260 147 G C 0.144 175.107 174.900 0.104 0.000 0.977 147 G CA 0.800 45.934 45.100 0.057 0.000 0.641 147 G HN 1.508 nan 8.290 nan 0.000 0.533 148 S N -0.121 115.650 115.700 0.119 0.000 2.568 148 S HA 0.327 4.928 4.470 0.218 0.000 0.282 148 S C 1.394 176.037 174.600 0.071 0.000 1.338 148 S CA 0.479 58.770 58.200 0.151 0.000 1.045 148 S CB 0.539 63.894 63.200 0.259 0.000 0.873 148 S HN 0.211 nan 8.310 nan 0.000 0.516 149 D N 2.380 122.756 120.400 -0.040 0.000 2.310 149 D HA -0.016 4.755 4.640 0.218 0.000 0.212 149 D C -0.004 176.145 176.300 -0.252 0.000 0.965 149 D CA 0.425 54.309 54.000 -0.193 0.000 0.879 149 D CB -0.007 40.555 40.800 -0.398 0.000 0.921 149 D HN 0.606 nan 8.370 nan 0.000 0.510 150 W N 0.695 121.935 121.300 -0.099 0.000 2.193 150 W HA 0.162 4.952 4.660 0.217 0.000 0.338 150 W C 0.292 176.779 176.519 -0.053 0.000 1.310 150 W CA -0.364 56.930 57.345 -0.085 0.000 1.243 150 W CB 0.679 30.114 29.460 -0.042 0.000 1.165 150 W HN -0.376 nan 8.180 nan 0.000 0.566 151 V N 2.742 122.810 119.914 0.257 0.000 2.735 151 V HA 0.431 4.682 4.120 0.218 0.000 0.310 151 V C -0.169 175.971 176.094 0.077 0.000 1.061 151 V CA -0.931 61.440 62.300 0.118 0.000 0.913 151 V CB 2.219 34.081 31.823 0.065 0.000 1.005 151 V HN 0.425 nan 8.190 nan 0.000 0.428 152 T N 5.415 119.967 114.554 -0.004 0.000 2.771 152 T HA 0.612 5.093 4.350 0.218 0.000 0.281 152 T C -0.235 174.354 174.700 -0.185 0.000 0.982 152 T CA -0.125 61.925 62.100 -0.083 0.000 0.978 152 T CB 0.749 69.567 68.868 -0.082 0.000 0.930 152 T HN 0.373 nan 8.240 nan 0.000 0.447 153 I N 3.756 124.167 120.570 -0.265 0.000 2.342 153 I HA 0.392 4.693 4.170 0.218 0.000 0.291 153 I C 0.528 176.331 176.117 -0.524 0.000 1.010 153 I CA -0.543 60.487 61.300 -0.450 0.000 1.308 153 I CB 0.910 38.618 38.000 -0.486 0.000 1.400 153 I HN 0.370 nan 8.210 nan 0.000 0.488 154 K N 5.162 125.047 120.400 -0.858 0.000 2.346 154 K HA 0.732 5.183 4.320 0.218 0.000 0.238 154 K C -1.412 174.668 176.600 -0.868 0.000 1.039 154 K CA -0.742 55.117 56.287 -0.714 0.000 0.861 154 K CB 2.187 34.248 32.500 -0.732 0.000 1.278 154 K HN 0.219 nan 8.250 nan 0.000 0.460 155 F N 0.636 120.477 119.950 -0.181 0.000 2.588 155 F HA 0.519 5.177 4.527 0.218 0.000 0.310 155 F C -0.423 175.553 175.800 0.293 0.000 1.082 155 F CA -0.757 57.312 58.000 0.115 0.000 0.929 155 F CB 1.897 40.982 39.000 0.141 0.000 1.254 155 F HN 0.171 nan 8.300 nan 0.000 0.455 156 M N 1.792 121.743 119.600 0.585 0.000 2.501 156 M HA 0.370 4.981 4.480 0.218 0.000 0.293 156 M C -0.918 175.607 176.300 0.375 0.000 1.192 156 M CA -0.848 54.705 55.300 0.421 0.000 0.886 156 M CB 2.846 35.630 32.600 0.307 0.000 1.710 156 M HN 0.461 nan 8.290 nan 0.000 0.457 157 K N 1.281 121.782 120.400 0.169 0.000 2.297 157 K HA 0.330 4.781 4.320 0.218 0.000 0.286 157 K C 0.266 176.853 176.600 -0.022 0.000 1.053 157 K CA -0.289 55.887 56.287 -0.184 0.000 0.940 157 K CB 1.164 33.556 32.500 -0.180 0.000 1.019 157 K HN 0.610 nan 8.250 nan 0.000 0.475 158 V N 2.519 122.419 119.914 -0.023 0.000 2.307 158 V HA -0.182 4.069 4.120 0.218 0.000 0.245 158 V C 0.694 176.897 176.094 0.181 0.000 1.045 158 V CA 1.471 63.922 62.300 0.251 0.000 1.024 158 V CB -0.460 31.473 31.823 0.183 0.000 0.651 158 V HN 0.879 nan 8.190 nan 0.000 0.449 159 D N 0.101 120.516 120.400 0.024 0.000 2.363 159 D HA 0.333 5.104 4.640 0.218 0.000 0.263 159 D C 1.110 177.426 176.300 0.027 0.000 1.258 159 D CA 1.127 55.137 54.000 0.016 0.000 0.907 159 D CB 0.255 41.044 40.800 -0.018 0.000 1.107 159 D HN 0.433 nan 8.370 nan 0.000 0.495 160 G N 3.216 112.043 108.800 0.044 0.000 2.176 160 G HA2 -0.155 3.936 3.960 0.218 0.000 0.253 160 G HA3 -0.155 3.936 3.960 0.218 0.000 0.253 160 G C 0.763 175.675 174.900 0.020 0.000 0.979 160 G CA 0.434 45.550 45.100 0.027 0.000 0.641 160 G HN 1.696 nan 8.290 nan 0.000 0.530 161 A N -1.139 121.717 122.820 0.059 0.000 2.560 161 A HA -0.088 4.363 4.320 0.218 0.000 0.299 161 A C 0.731 178.265 177.584 -0.083 0.000 1.484 161 A CA 2.080 54.073 52.037 -0.073 0.000 0.749 161 A CB -1.097 17.773 19.000 -0.216 0.000 1.072 161 A HN 0.927 nan 8.150 nan 0.000 0.426 162 K N 1.294 121.691 120.400 -0.005 0.000 2.276 162 K HA 0.346 4.797 4.320 0.218 0.000 0.285 162 K C 0.154 176.794 176.600 0.067 0.000 1.062 162 K CA -0.225 56.077 56.287 0.024 0.000 0.918 162 K CB 0.835 33.362 32.500 0.044 0.000 1.055 162 K HN 0.531 nan 8.250 nan 0.000 0.477 163 E N 2.889 123.125 120.200 0.061 0.000 2.415 163 E HA 0.101 4.582 4.350 0.218 0.000 0.263 163 E C 0.480 177.160 176.600 0.133 0.000 0.995 163 E CA -0.139 56.328 56.400 0.111 0.000 0.915 163 E CB 0.487 30.235 29.700 0.080 0.000 0.951 163 E HN 0.332 nan 8.360 nan 0.000 0.449 164 L N 3.660 124.995 121.223 0.187 0.000 2.332 164 L HA 0.397 4.868 4.340 0.218 0.000 0.269 164 L C -1.354 175.587 176.870 0.119 0.000 1.016 164 L CA -2.171 52.771 54.840 0.170 0.000 0.809 164 L CB 1.397 43.601 42.059 0.242 0.000 1.280 164 L HN 0.436 nan 8.230 nan 0.000 0.447 165 P HA -0.015 nan 4.420 nan 0.000 0.225 165 P C -0.624 176.685 177.300 0.015 0.000 1.156 165 P CA 0.465 63.587 63.100 0.035 0.000 0.787 165 P CB 0.024 31.733 31.700 0.016 0.000 0.802 166 D N -0.263 120.140 120.400 0.005 0.000 2.458 166 D HA 0.212 4.983 4.640 0.218 0.000 0.243 166 D C -0.299 175.999 176.300 -0.003 0.000 1.146 166 D CA 0.517 54.469 54.000 -0.079 0.000 0.877 166 D CB 0.450 41.036 40.800 -0.355 0.000 1.176 166 D HN -0.149 nan 8.370 nan 0.000 0.461 167 V N 3.257 123.100 119.914 -0.119 0.000 2.733 167 V HA 0.336 4.587 4.120 0.218 0.000 0.306 167 V C -0.517 175.434 176.094 -0.239 0.000 1.084 167 V CA -0.847 61.377 62.300 -0.128 0.000 0.905 167 V CB 1.647 33.411 31.823 -0.098 0.000 1.010 167 V HN 0.373 nan 8.190 nan 0.000 0.424 168 L N 4.147 125.204 121.223 -0.276 0.000 2.325 168 L HA 0.663 5.134 4.340 0.218 0.000 0.281 168 L C 0.006 176.750 176.870 -0.211 0.000 1.004 168 L CA -0.408 54.220 54.840 -0.353 0.000 0.823 168 L CB 1.854 43.524 42.059 -0.648 0.000 1.236 168 L HN 0.625 nan 8.230 nan 0.000 0.415 169 E N 2.547 122.664 120.200 -0.139 0.000 2.243 169 E HA 0.521 5.002 4.350 0.218 0.000 0.260 169 E C -0.310 176.295 176.600 0.007 0.000 0.985 169 E CA -0.915 55.440 56.400 -0.075 0.000 0.858 169 E CB 1.238 30.879 29.700 -0.099 0.000 1.210 169 E HN 0.381 nan 8.360 nan 0.000 0.411 170 R N -1.107 119.401 120.500 0.015 0.000 3.776 170 R HA -0.140 4.331 4.340 0.218 0.000 0.312 170 R C -0.840 175.725 176.300 0.441 0.000 1.181 170 R CA 0.125 56.310 56.100 0.141 0.000 0.836 170 R CB -2.312 28.050 30.300 0.104 0.000 1.324 170 R HN 0.223 nan 8.270 nan 0.000 0.501 171 V N 1.327 121.470 119.914 0.381 0.000 2.465 171 V HA 0.412 4.663 4.120 0.218 0.000 0.279 171 V C 0.528 176.831 176.094 0.349 0.000 1.045 171 V CA 0.036 62.550 62.300 0.357 0.000 0.938 171 V CB 1.769 33.716 31.823 0.206 0.000 0.986 171 V HN 0.141 nan 8.190 nan 0.000 0.467 172 K N 3.929 124.469 120.400 0.232 0.000 2.542 172 K HA 0.432 4.883 4.320 0.218 0.000 0.259 172 K C -1.101 175.484 176.600 -0.025 0.000 0.932 172 K CA -0.757 55.430 56.287 -0.166 0.000 0.820 172 K CB 1.275 33.350 32.500 -0.708 0.000 1.345 172 K HN 0.332 nan 8.250 nan 0.000 0.432 173 F N -0.307 119.713 119.950 0.116 0.000 2.969 173 F HA -0.215 4.442 4.527 0.217 0.000 0.273 173 F C 0.105 175.972 175.800 0.111 0.000 0.986 173 F CA 0.763 58.826 58.000 0.105 0.000 0.926 173 F CB -2.025 37.050 39.000 0.125 0.000 0.887 173 F HN 0.325 nan 8.300 nan 0.000 0.816 174 S N -0.139 115.697 115.700 0.227 0.000 2.509 174 S HA 0.713 5.314 4.470 0.218 0.000 0.297 174 S C 0.410 175.110 174.600 0.166 0.000 1.118 174 S CA -0.346 57.970 58.200 0.194 0.000 1.074 174 S CB 0.987 64.310 63.200 0.205 0.000 1.038 174 S HN 0.648 nan 8.310 nan 0.000 0.498 175 C N 4.194 123.593 119.300 0.165 0.000 2.563 175 C HA 0.727 5.318 4.460 0.218 0.000 0.358 175 C C -0.040 175.062 174.990 0.186 0.000 1.336 175 C CA -0.786 58.327 59.018 0.160 0.000 2.454 175 C CB -0.815 27.019 27.740 0.158 0.000 2.448 175 C HN 0.824 nan 8.230 nan 0.000 0.670 176 M N 2.387 122.090 119.600 0.172 0.000 2.182 176 M HA 0.533 5.144 4.480 0.218 0.000 0.266 176 M C -0.649 175.790 176.300 0.232 0.000 0.989 176 M CA -0.042 55.356 55.300 0.165 0.000 1.003 176 M CB 1.865 34.506 32.600 0.069 0.000 1.812 176 M HN 1.007 nan 8.290 nan 0.000 0.472 177 A N 3.059 126.062 122.820 0.305 0.000 2.446 177 A HA 0.700 5.151 4.320 0.218 0.000 0.282 177 A C -2.008 175.879 177.584 0.505 0.000 1.102 177 A CA -0.466 51.834 52.037 0.438 0.000 0.737 177 A CB 0.716 19.987 19.000 0.452 0.000 1.212 177 A HN 0.864 nan 8.150 nan 0.000 0.434 178 W N 2.292 123.824 121.300 0.387 0.000 2.272 178 W HA 0.444 5.235 4.660 0.218 0.000 0.318 178 W C 1.161 177.946 176.519 0.444 0.000 1.255 178 W CA 0.482 58.045 57.345 0.365 0.000 1.200 178 W CB 1.142 30.782 29.460 0.300 0.000 1.170 178 W HN 0.747 nan 8.180 nan 0.000 0.549 179 T N -1.114 113.823 114.554 0.639 0.000 2.926 179 T HA 0.028 4.509 4.350 0.218 0.000 0.307 179 T C 0.700 175.740 174.700 0.566 0.000 1.059 179 T CA -0.176 62.243 62.100 0.531 0.000 1.122 179 T CB 0.595 69.679 68.868 0.360 0.000 0.972 179 T HN 0.594 nan 8.240 nan 0.000 0.545 180 H N 0.556 119.787 119.070 0.268 0.000 2.555 180 H HA -0.028 4.659 4.556 0.218 0.000 0.269 180 H C 1.421 176.848 175.328 0.165 0.000 0.988 180 H CA 0.586 56.760 56.048 0.209 0.000 1.178 180 H CB 0.262 30.127 29.762 0.171 0.000 1.373 180 H HN 0.782 nan 8.280 nan 0.000 0.588 181 D N -0.069 120.500 120.400 0.281 0.000 2.371 181 D HA -0.038 4.733 4.640 0.218 0.000 0.221 181 D C 1.778 178.184 176.300 0.177 0.000 0.986 181 D CA 0.807 54.920 54.000 0.188 0.000 0.899 181 D CB -0.361 40.527 40.800 0.146 0.000 0.902 181 D HN 0.364 nan 8.370 nan 0.000 0.530 182 G N 0.999 109.943 108.800 0.240 0.000 2.155 182 G HA2 -0.436 3.655 3.960 0.218 0.000 0.257 182 G HA3 -0.436 3.655 3.960 0.218 0.000 0.257 182 G C 0.930 175.971 174.900 0.235 0.000 0.983 182 G CA 0.691 45.923 45.100 0.222 0.000 0.676 182 G HN 0.554 nan 8.290 nan 0.000 0.528 183 K N -0.042 120.495 120.400 0.228 0.000 2.167 183 K HA 0.383 4.834 4.320 0.218 0.000 0.203 183 K C 1.384 177.997 176.600 0.022 0.000 1.052 183 K CA 1.514 57.873 56.287 0.121 0.000 0.956 183 K CB -0.055 32.531 32.500 0.144 0.000 0.735 183 K HN 0.994 nan 8.250 nan 0.000 0.451 184 G N -0.187 108.651 108.800 0.063 0.000 2.430 184 G HA2 0.363 4.454 3.960 0.218 0.000 0.300 184 G HA3 0.363 4.454 3.960 0.218 0.000 0.300 184 G C -1.980 172.648 174.900 -0.454 0.000 1.330 184 G CA -0.761 44.055 45.100 -0.472 0.000 0.813 184 G HN 0.075 nan 8.290 nan 0.000 0.487 185 M N 0.179 119.302 119.600 -0.794 0.000 2.324 185 M HA 0.636 5.247 4.480 0.218 0.000 0.288 185 M C -1.507 174.705 176.300 -0.146 0.000 1.097 185 M CA -0.700 54.321 55.300 -0.467 0.000 0.928 185 M CB 1.796 33.898 32.600 -0.830 0.000 1.648 185 M HN 0.374 nan 8.290 nan 0.000 0.460 186 F N 4.464 124.587 119.950 0.288 0.000 2.418 186 F HA 0.467 5.125 4.527 0.218 0.000 0.341 186 F C -0.100 175.893 175.800 0.322 0.000 1.120 186 F CA 0.451 58.657 58.000 0.344 0.000 1.232 186 F CB 0.453 39.637 39.000 0.306 0.000 1.175 186 F HN 0.522 nan 8.300 nan 0.000 0.569 187 Y N -0.675 119.835 120.300 0.350 0.000 2.725 187 Y HA 0.580 5.261 4.550 0.218 0.000 0.333 187 Y C -1.972 174.077 175.900 0.248 0.000 1.242 187 Y CA -2.048 56.185 58.100 0.221 0.000 1.059 187 Y CB 0.833 39.362 38.460 0.116 0.000 1.306 187 Y HN 0.524 nan 8.280 nan 0.000 0.454 188 N N 0.455 119.229 118.700 0.122 0.000 2.319 188 N HA 0.761 5.632 4.740 0.218 0.000 0.305 188 N C -1.496 174.110 175.510 0.161 0.000 1.103 188 N CA -0.691 52.381 53.050 0.037 0.000 0.815 188 N CB 2.168 40.695 38.487 0.067 0.000 1.288 188 N HN 0.852 nan 8.380 nan 0.000 0.493 189 S N -0.125 115.641 115.700 0.111 0.000 2.618 189 S HA 0.558 5.159 4.470 0.218 0.000 0.277 189 S C -1.640 173.009 174.600 0.082 0.000 1.138 189 S CA -0.798 57.529 58.200 0.212 0.000 0.844 189 S CB 0.960 64.318 63.200 0.264 0.000 1.127 189 S HN 0.423 nan 8.310 nan 0.000 0.474 190 Y N 1.296 121.783 120.300 0.311 0.000 2.419 190 Y HA 0.604 5.286 4.550 0.220 0.000 0.328 190 Y C -2.123 173.925 175.900 0.247 0.000 1.162 190 Y CA -2.049 56.233 58.100 0.304 0.000 1.174 190 Y CB 1.207 39.892 38.460 0.375 0.000 1.228 190 Y HN 0.509 nan 8.280 nan 0.000 0.473 191 P HA 0.033 nan 4.420 nan 0.000 0.272 191 P C -0.970 176.448 177.300 0.196 0.000 1.230 191 P CA -0.428 62.813 63.100 0.235 0.000 0.788 191 P CB 0.620 32.434 31.700 0.191 0.000 0.949 192 Q N 0.252 120.117 119.800 0.109 0.000 2.333 192 Q HA 0.057 4.528 4.340 0.218 0.000 0.299 192 Q C 0.474 176.514 176.000 0.068 0.000 1.067 192 Q CA 0.121 55.958 55.803 0.057 0.000 0.943 192 Q CB -0.487 28.263 28.738 0.022 0.000 1.233 192 Q HN 0.625 nan 8.270 nan 0.000 0.401 193 Q N -0.485 119.343 119.800 0.046 0.000 2.423 193 Q HA 0.564 5.035 4.340 0.218 0.000 0.278 193 Q C -1.287 174.725 176.000 0.021 0.000 1.097 193 Q CA -1.157 54.678 55.803 0.054 0.000 0.809 193 Q CB 1.687 30.482 28.738 0.094 0.000 1.391 193 Q HN 0.469 nan 8.270 nan 0.000 0.428 194 D N 0.663 121.078 120.400 0.026 0.000 2.382 194 D HA 0.415 5.186 4.640 0.218 0.000 0.240 194 D C 0.843 177.151 176.300 0.013 0.000 1.146 194 D CA 1.860 55.868 54.000 0.013 0.000 0.897 194 D CB 0.753 41.563 40.800 0.016 0.000 1.197 194 D HN 0.920 nan 8.370 nan 0.000 0.432 195 G N 1.074 109.876 108.800 0.002 0.000 2.642 195 G HA2 -0.232 3.859 3.960 0.218 0.000 0.231 195 G HA3 -0.232 3.859 3.960 0.218 0.000 0.231 195 G C -0.461 174.430 174.900 -0.015 0.000 1.338 195 G CA -0.515 44.586 45.100 0.002 0.000 0.883 195 G HN 0.528 nan 8.290 nan 0.000 0.570 196 K N -0.330 120.065 120.400 -0.009 0.000 2.154 196 K HA 0.590 5.041 4.320 0.218 0.000 0.264 196 K C -0.048 176.528 176.600 -0.041 0.000 1.008 196 K CA 0.104 56.372 56.287 -0.032 0.000 0.937 196 K CB 1.127 33.620 32.500 -0.012 0.000 1.002 196 K HN 0.356 nan 8.250 nan 0.000 0.469 197 S N 1.825 117.429 115.700 -0.160 0.000 2.327 197 S HA 0.036 4.637 4.470 0.218 0.000 0.203 197 S C -0.628 173.687 174.600 -0.475 0.000 1.326 197 S CA -0.600 57.372 58.200 -0.380 0.000 1.248 197 S CB -0.012 62.683 63.200 -0.841 0.000 1.199 197 S HN 0.735 nan 8.310 nan 0.000 0.422 198 D N -0.184 120.197 120.400 -0.032 0.000 2.500 198 D HA 0.273 5.044 4.640 0.218 0.000 0.217 198 D C 1.247 177.759 176.300 0.354 0.000 1.159 198 D CA 0.462 54.527 54.000 0.109 0.000 0.828 198 D CB 0.033 40.887 40.800 0.090 0.000 1.039 198 D HN 0.476 nan 8.370 nan 0.000 0.512 199 G N 0.440 109.478 108.800 0.396 0.000 2.195 199 G HA2 -0.322 3.769 3.960 0.218 0.000 0.224 199 G HA3 -0.322 3.769 3.960 0.218 0.000 0.224 199 G C 1.153 176.092 174.900 0.065 0.000 0.990 199 G CA 0.700 45.980 45.100 0.300 0.000 0.639 199 G HN 0.608 nan 8.290 nan 0.000 0.514 200 T N -0.747 113.774 114.554 -0.055 0.000 3.065 200 T HA 0.364 4.845 4.350 0.218 0.000 0.252 200 T C 0.983 175.657 174.700 -0.043 0.000 1.099 200 T CA 1.032 63.038 62.100 -0.158 0.000 1.063 200 T CB 0.228 68.949 68.868 -0.245 0.000 0.948 200 T HN 0.797 nan 8.240 nan 0.000 0.506 201 E N 2.298 122.517 120.200 0.032 0.000 2.345 201 E HA 0.151 4.632 4.350 0.218 0.000 0.259 201 E C 0.417 177.051 176.600 0.057 0.000 1.117 201 E CA 0.045 56.476 56.400 0.051 0.000 0.913 201 E CB 1.147 30.903 29.700 0.093 0.000 1.057 201 E HN 0.290 nan 8.360 nan 0.000 0.432 202 T N -2.193 112.395 114.554 0.058 0.000 3.044 202 T HA 0.157 4.637 4.350 0.218 0.000 0.260 202 T C 0.178 174.981 174.700 0.171 0.000 1.019 202 T CA -0.431 61.720 62.100 0.084 0.000 0.921 202 T CB -0.130 68.735 68.868 -0.005 0.000 1.053 202 T HN 0.274 nan 8.240 nan 0.000 0.533 203 S N 2.839 118.620 115.700 0.135 0.000 2.563 203 S HA 0.196 4.797 4.470 0.218 0.000 0.294 203 S C 0.543 175.203 174.600 0.099 0.000 1.279 203 S CA -0.129 58.144 58.200 0.121 0.000 1.069 203 S CB 0.679 63.949 63.200 0.118 0.000 0.828 203 S HN 0.563 nan 8.310 nan 0.000 0.497 204 T N 2.946 117.545 114.554 0.075 0.000 2.930 204 T HA 0.086 4.567 4.350 0.218 0.000 0.306 204 T C -0.040 174.697 174.700 0.062 0.000 1.045 204 T CA -0.298 61.840 62.100 0.063 0.000 1.134 204 T CB -0.266 68.627 68.868 0.042 0.000 0.961 204 T HN 0.627 nan 8.240 nan 0.000 0.545 205 N N 4.325 123.053 118.700 0.046 0.000 2.457 205 N HA 0.550 5.421 4.740 0.218 0.000 0.250 205 N C -0.931 174.718 175.510 0.232 0.000 0.982 205 N CA -0.458 52.534 53.050 -0.096 0.000 0.941 205 N CB 0.981 39.167 38.487 -0.501 0.000 1.120 205 N HN 0.426 nan 8.380 nan 0.000 0.505 206 L N 1.028 122.440 121.223 0.314 0.000 2.359 206 L HA 0.476 4.947 4.340 0.218 0.000 0.256 206 L C -0.020 177.108 176.870 0.432 0.000 1.026 206 L CA -0.956 54.041 54.840 0.262 0.000 0.828 206 L CB 1.545 43.624 42.059 0.033 0.000 1.406 206 L HN 0.657 nan 8.230 nan 0.000 0.413 207 H N -0.023 119.194 119.070 0.244 0.000 2.826 207 H HA -0.165 4.522 4.556 0.218 0.000 0.306 207 H C 0.192 175.587 175.328 0.111 0.000 1.235 207 H CA 0.496 56.648 56.048 0.172 0.000 1.150 207 H CB -0.784 29.061 29.762 0.140 0.000 1.409 207 H HN 0.597 nan 8.280 nan 0.000 0.420 208 Q N 1.111 120.944 119.800 0.055 0.000 2.330 208 Q HA 0.162 4.633 4.340 0.218 0.000 0.279 208 Q C -0.042 175.928 176.000 -0.050 0.000 1.024 208 Q CA 0.614 56.216 55.803 -0.335 0.000 0.900 208 Q CB 0.672 29.114 28.738 -0.492 0.000 1.221 208 Q HN 0.351 nan 8.270 nan 0.000 0.396 209 K N 2.665 123.021 120.400 -0.073 0.000 2.350 209 K HA 0.467 4.917 4.320 0.218 0.000 0.241 209 K C -1.272 175.256 176.600 -0.119 0.000 0.994 209 K CA -0.979 55.244 56.287 -0.108 0.000 0.839 209 K CB 1.338 33.753 32.500 -0.142 0.000 1.244 209 K HN 0.405 nan 8.250 nan 0.000 0.443 210 L N 2.194 123.290 121.223 -0.211 0.000 2.272 210 L HA 0.403 4.874 4.340 0.218 0.000 0.289 210 L C -1.612 175.113 176.870 -0.243 0.000 1.032 210 L CA -0.037 54.730 54.840 -0.123 0.000 0.810 210 L CB 0.226 42.278 42.059 -0.012 0.000 1.205 210 L HN 0.461 nan 8.230 nan 0.000 0.422 211 Y N 3.811 124.002 120.300 -0.181 0.000 2.587 211 Y HA 0.480 5.160 4.550 0.218 0.000 0.337 211 Y C -1.160 174.791 175.900 0.086 0.000 1.065 211 Y CA -0.235 57.780 58.100 -0.142 0.000 1.126 211 Y CB 1.789 39.989 38.460 -0.433 0.000 1.279 211 Y HN 0.511 nan 8.280 nan 0.000 0.489 212 Y N 1.455 121.890 120.300 0.224 0.000 2.331 212 Y HA 0.371 5.052 4.550 0.218 0.000 0.334 212 Y C -1.214 174.792 175.900 0.177 0.000 0.960 212 Y CA -1.165 56.965 58.100 0.050 0.000 1.130 212 Y CB 0.572 38.915 38.460 -0.195 0.000 1.164 212 Y HN 0.683 nan 8.280 nan 0.000 0.458 213 H N 4.886 123.755 119.070 -0.334 0.000 2.519 213 H HA 0.557 5.245 4.556 0.219 0.000 0.316 213 H C -1.339 173.568 175.328 -0.700 0.000 1.065 213 H CA -0.556 55.282 56.048 -0.350 0.000 1.264 213 H CB 0.901 30.505 29.762 -0.263 0.000 1.413 213 H HN 0.509 nan 8.280 nan 0.000 0.465 214 V N 7.095 126.422 119.914 -0.978 0.000 2.455 214 V HA 0.005 4.256 4.120 0.218 0.000 0.273 214 V C 0.332 175.846 176.094 -0.968 0.000 1.045 214 V CA -0.624 61.207 62.300 -0.783 0.000 0.976 214 V CB 0.473 32.060 31.823 -0.392 0.000 0.993 214 V HN 0.664 nan 8.190 nan 0.000 0.475 215 L N 5.355 126.184 121.223 -0.657 0.000 2.540 215 L HA 0.486 4.957 4.340 0.218 0.000 0.276 215 L C 1.179 177.833 176.870 -0.360 0.000 1.212 215 L CA 1.884 56.414 54.840 -0.518 0.000 0.893 215 L CB 0.342 42.233 42.059 -0.280 0.000 1.138 215 L HN 0.981 nan 8.230 nan 0.000 0.491 216 G N 1.651 110.286 108.800 -0.275 0.000 2.141 216 G HA2 -0.219 3.872 3.960 0.218 0.000 0.231 216 G HA3 -0.219 3.872 3.960 0.218 0.000 0.231 216 G C 0.193 175.010 174.900 -0.139 0.000 0.984 216 G CA 0.306 45.313 45.100 -0.155 0.000 0.660 216 G HN 1.081 nan 8.290 nan 0.000 0.525 217 T N -2.324 112.119 114.554 -0.184 0.000 2.907 217 T HA 0.657 5.138 4.350 0.218 0.000 0.290 217 T C -0.811 173.903 174.700 0.023 0.000 1.066 217 T CA -0.515 61.519 62.100 -0.110 0.000 1.012 217 T CB 2.578 71.340 68.868 -0.176 0.000 1.184 217 T HN -0.045 nan 8.240 nan 0.000 0.522 218 D N 0.996 121.407 120.400 0.017 0.000 2.341 218 D HA 0.145 4.916 4.640 0.218 0.000 0.245 218 D C 1.207 177.546 176.300 0.065 0.000 1.106 218 D CA -0.276 53.742 54.000 0.030 0.000 0.905 218 D CB 1.457 42.254 40.800 -0.004 0.000 1.202 218 D HN 0.795 nan 8.370 nan 0.000 0.426 219 Q N 1.234 121.035 119.800 0.001 0.000 2.197 219 Q HA -0.209 4.262 4.340 0.218 0.000 0.207 219 Q C 1.561 177.556 176.000 -0.008 0.000 0.984 219 Q CA 1.739 57.526 55.803 -0.026 0.000 0.869 219 Q CB 0.082 28.739 28.738 -0.135 0.000 0.906 219 Q HN 0.535 nan 8.270 nan 0.000 0.426 220 S N -0.183 115.508 115.700 -0.015 0.000 2.440 220 S HA -0.121 4.480 4.470 0.218 0.000 0.238 220 S C 1.158 175.769 174.600 0.017 0.000 1.010 220 S CA 1.041 59.235 58.200 -0.011 0.000 0.972 220 S CB -0.043 63.151 63.200 -0.011 0.000 0.774 220 S HN 0.380 nan 8.310 nan 0.000 0.501 221 E N 1.334 121.553 120.200 0.032 0.000 2.474 221 E HA 0.210 4.691 4.350 0.218 0.000 0.195 221 E C -0.551 176.097 176.600 0.081 0.000 1.039 221 E CA -0.050 56.376 56.400 0.042 0.000 0.881 221 E CB -0.323 29.385 29.700 0.012 0.000 0.970 221 E HN 0.572 nan 8.360 nan 0.000 0.486 222 D N 0.986 121.457 120.400 0.118 0.000 2.423 222 D HA 0.022 4.793 4.640 0.218 0.000 0.238 222 D C 0.421 176.908 176.300 0.311 0.000 1.142 222 D CA 0.182 54.310 54.000 0.214 0.000 0.884 222 D CB 0.933 41.893 40.800 0.267 0.000 1.199 222 D HN -0.087 nan 8.370 nan 0.000 0.438 223 I N 2.168 122.940 120.570 0.336 0.000 2.342 223 I HA 0.088 4.389 4.170 0.218 0.000 0.291 223 I C 0.281 176.558 176.117 0.267 0.000 1.010 223 I CA -0.808 60.658 61.300 0.276 0.000 1.308 223 I CB 0.556 38.688 38.000 0.222 0.000 1.400 223 I HN 0.206 nan 8.210 nan 0.000 0.488 224 L N 7.186 128.462 121.223 0.088 0.000 2.369 224 L HA 0.206 4.677 4.340 0.218 0.000 0.279 224 L C 0.437 177.242 176.870 -0.108 0.000 1.108 224 L CA 0.593 55.252 54.840 -0.301 0.000 0.852 224 L CB 0.793 42.674 42.059 -0.298 0.000 1.169 224 L HN 0.748 nan 8.230 nan 0.000 0.452 225 C N 3.765 123.023 119.300 -0.070 0.000 2.820 225 C HA 0.744 5.335 4.460 0.218 0.000 0.323 225 C C 0.810 175.965 174.990 0.274 0.000 1.279 225 C CA 0.110 59.217 59.018 0.149 0.000 1.790 225 C CB -0.610 27.335 27.740 0.341 0.000 2.328 225 C HN 0.911 nan 8.230 nan 0.000 0.579 226 A N 1.169 124.010 122.820 0.036 0.000 2.517 226 A HA 0.684 5.135 4.320 0.218 0.000 0.297 226 A C -1.112 176.157 177.584 -0.525 0.000 1.050 226 A CA -0.353 51.604 52.037 -0.134 0.000 0.694 226 A CB 1.007 19.898 19.000 -0.183 0.000 1.277 226 A HN 0.502 nan 8.150 nan 0.000 0.400 227 E N 0.249 120.005 120.200 -0.740 0.000 2.413 227 E HA 0.744 5.224 4.350 0.218 0.000 0.277 227 E C -1.842 174.212 176.600 -0.909 0.000 0.958 227 E CA -0.861 55.069 56.400 -0.783 0.000 0.779 227 E CB 1.500 31.013 29.700 -0.313 0.000 1.278 227 E HN 0.390 nan 8.360 nan 0.000 0.456 228 F N 0.856 120.842 119.950 0.061 0.000 2.584 228 F HA 0.335 4.993 4.527 0.218 0.000 0.328 228 F C -1.974 173.816 175.800 -0.017 0.000 1.407 228 F CA -2.055 55.947 58.000 0.004 0.000 1.145 228 F CB 1.330 40.335 39.000 0.008 0.000 1.440 228 F HN 0.341 nan 8.300 nan 0.000 0.580 229 P HA -0.136 nan 4.420 nan 0.000 0.218 229 P C 0.571 177.947 177.300 0.127 0.000 1.149 229 P CA 1.465 64.656 63.100 0.151 0.000 0.817 229 P CB 0.453 32.182 31.700 0.048 0.000 0.785 230 D N -0.467 119.931 120.400 -0.004 0.000 2.339 230 D HA 0.027 4.798 4.640 0.218 0.000 0.217 230 D C 0.304 176.460 176.300 -0.240 0.000 1.050 230 D CA 0.656 54.605 54.000 -0.084 0.000 0.856 230 D CB 0.223 40.971 40.800 -0.087 0.000 0.922 230 D HN 0.227 nan 8.370 nan 0.000 0.518 231 E N 0.405 120.389 120.200 -0.360 0.000 3.132 231 E HA 0.167 4.648 4.350 0.218 0.000 0.241 231 E C -2.027 174.304 176.600 -0.447 0.000 1.196 231 E CA -1.528 54.474 56.400 -0.663 0.000 0.869 231 E CB 1.882 30.534 29.700 -1.747 0.000 1.387 231 E HN -0.028 nan 8.360 nan 0.000 0.393 232 P HA -0.100 nan 4.420 nan 0.000 0.221 232 P C 0.923 178.023 177.300 -0.333 0.000 1.145 232 P CA 1.080 63.804 63.100 -0.627 0.000 0.795 232 P CB 0.370 31.668 31.700 -0.669 0.000 0.775 233 K N -2.752 117.516 120.400 -0.219 0.000 2.426 233 K HA 0.001 4.452 4.320 0.218 0.000 0.193 233 K C 0.213 176.926 176.600 0.188 0.000 1.028 233 K CA -0.007 56.227 56.287 -0.088 0.000 1.047 233 K CB 0.008 32.438 32.500 -0.118 0.000 0.821 233 K HN 0.147 nan 8.250 nan 0.000 0.513 234 W N 1.607 122.837 121.300 -0.117 0.000 2.170 234 W HA 0.240 5.031 4.660 0.218 0.000 0.336 234 W C 0.139 176.593 176.519 -0.108 0.000 1.283 234 W CA -0.393 56.824 57.345 -0.213 0.000 1.224 234 W CB 0.069 29.220 29.460 -0.515 0.000 1.132 234 W HN -0.108 nan 8.180 nan 0.000 0.571 235 M N 2.768 122.391 119.600 0.038 0.000 2.165 235 M HA 0.381 4.992 4.480 0.218 0.000 0.283 235 M C 0.254 176.538 176.300 -0.026 0.000 0.978 235 M CA -0.390 54.958 55.300 0.079 0.000 0.948 235 M CB 2.026 34.681 32.600 0.090 0.000 1.599 235 M HN 0.502 nan 8.290 nan 0.000 0.450 236 G N 1.735 110.596 108.800 0.101 0.000 2.415 236 G HA2 0.641 4.732 3.960 0.218 0.000 0.317 236 G HA3 0.641 4.732 3.960 0.218 0.000 0.317 236 G C -0.282 174.610 174.900 -0.013 0.000 1.152 236 G CA -0.510 44.585 45.100 -0.008 0.000 0.956 236 G HN 0.822 nan 8.290 nan 0.000 0.458 237 G N 0.510 109.282 108.800 -0.047 0.000 2.356 237 G HA2 0.702 4.793 3.960 0.218 0.000 0.322 237 G HA3 0.702 4.793 3.960 0.218 0.000 0.322 237 G C -0.136 174.750 174.900 -0.023 0.000 1.125 237 G CA -0.069 45.032 45.100 0.003 0.000 0.885 237 G HN 0.974 nan 8.290 nan 0.000 0.467 238 A N 1.976 124.796 122.820 -0.001 0.000 2.325 238 A HA 0.856 5.307 4.320 0.218 0.000 0.333 238 A C -0.016 177.604 177.584 0.061 0.000 1.155 238 A CA -0.699 51.307 52.037 -0.051 0.000 0.814 238 A CB 1.070 19.882 19.000 -0.314 0.000 1.206 238 A HN 0.870 nan 8.150 nan 0.000 0.482 239 E N 1.785 122.028 120.200 0.073 0.000 2.383 239 E HA 0.563 5.044 4.350 0.218 0.000 0.275 239 E C -1.683 174.995 176.600 0.130 0.000 0.918 239 E CA -0.917 55.572 56.400 0.148 0.000 0.764 239 E CB 1.134 30.928 29.700 0.156 0.000 1.252 239 E HN 0.354 nan 8.360 nan 0.000 0.449 240 L N 2.464 123.809 121.223 0.203 0.000 2.334 240 L HA 0.276 4.747 4.340 0.218 0.000 0.277 240 L C 0.722 177.622 176.870 0.051 0.000 1.075 240 L CA -0.273 54.653 54.840 0.142 0.000 0.804 240 L CB 1.327 43.487 42.059 0.169 0.000 1.174 240 L HN 0.882 nan 8.230 nan 0.000 0.438 241 S N 1.109 116.793 115.700 -0.027 0.000 2.576 241 S HA 0.015 4.615 4.470 0.218 0.000 0.272 241 S C 0.783 175.471 174.600 0.147 0.000 1.352 241 S CA -0.547 57.628 58.200 -0.042 0.000 1.021 241 S CB 0.733 64.003 63.200 0.116 0.000 0.887 241 S HN 0.558 nan 8.310 nan 0.000 0.542 242 D N 1.346 121.924 120.400 0.298 0.000 2.182 242 D HA -0.110 4.661 4.640 0.218 0.000 0.201 242 D C 1.273 177.745 176.300 0.286 0.000 0.986 242 D CA 1.661 55.848 54.000 0.312 0.000 0.847 242 D CB -0.468 40.463 40.800 0.218 0.000 0.942 242 D HN 0.898 nan 8.370 nan 0.000 0.467 243 D N -0.998 119.499 120.400 0.161 0.000 2.349 243 D HA 0.095 4.866 4.640 0.218 0.000 0.224 243 D C 1.597 177.935 176.300 0.062 0.000 1.029 243 D CA 0.798 54.877 54.000 0.132 0.000 0.879 243 D CB -0.204 40.649 40.800 0.090 0.000 0.906 243 D HN 0.199 nan 8.370 nan 0.000 0.528 244 G N 1.000 109.688 108.800 -0.187 0.000 2.184 244 G HA2 -0.458 3.633 3.960 0.218 0.000 0.264 244 G HA3 -0.458 3.633 3.960 0.218 0.000 0.264 244 G C 1.185 175.981 174.900 -0.172 0.000 0.975 244 G CA 0.494 45.276 45.100 -0.529 0.000 0.642 244 G HN 0.539 nan 8.290 nan 0.000 0.536 245 R N -0.773 119.691 120.500 -0.060 0.000 2.119 245 R HA 0.252 4.723 4.340 0.218 0.000 0.222 245 R C 0.259 176.416 176.300 -0.238 0.000 1.088 245 R CA 0.819 56.819 56.100 -0.168 0.000 0.984 245 R CB -0.005 30.133 30.300 -0.270 0.000 0.884 245 R HN 0.422 nan 8.270 nan 0.000 0.447 246 Y N -0.502 119.852 120.300 0.091 0.000 2.393 246 Y HA 0.379 5.060 4.550 0.218 0.000 0.341 246 Y C -0.512 175.456 175.900 0.113 0.000 0.988 246 Y CA -1.213 56.979 58.100 0.153 0.000 1.078 246 Y CB 2.129 40.744 38.460 0.258 0.000 1.203 246 Y HN -0.332 nan 8.280 nan 0.000 0.453 247 V N 5.037 125.119 119.914 0.282 0.000 2.432 247 V HA 0.290 4.541 4.120 0.218 0.000 0.275 247 V C -0.164 176.124 176.094 0.324 0.000 1.043 247 V CA -0.722 61.702 62.300 0.206 0.000 0.925 247 V CB 0.755 32.618 31.823 0.066 0.000 0.985 247 V HN 0.556 nan 8.190 nan 0.000 0.466 248 L N 5.809 127.159 121.223 0.211 0.000 2.282 248 L HA 0.527 4.998 4.340 0.218 0.000 0.288 248 L C -0.557 176.391 176.870 0.130 0.000 1.033 248 L CA -0.587 54.384 54.840 0.218 0.000 0.807 248 L CB 1.543 43.687 42.059 0.140 0.000 1.209 248 L HN 0.461 nan 8.230 nan 0.000 0.423 249 L N 2.972 124.241 121.223 0.077 0.000 2.265 249 L HA 0.386 4.857 4.340 0.218 0.000 0.289 249 L C -0.143 176.592 176.870 -0.226 0.000 1.033 249 L CA 0.368 55.098 54.840 -0.183 0.000 0.814 249 L CB 1.527 43.222 42.059 -0.606 0.000 1.203 249 L HN 0.482 nan 8.230 nan 0.000 0.423 250 S N 6.441 122.038 115.700 -0.172 0.000 2.420 250 S HA 0.561 5.162 4.470 0.218 0.000 0.313 250 S C -0.135 174.297 174.600 -0.280 0.000 1.079 250 S CA -0.359 57.738 58.200 -0.172 0.000 1.104 250 S CB 0.223 63.404 63.200 -0.031 0.000 0.969 250 S HN 0.460 nan 8.310 nan 0.000 0.471 251 I N 4.176 124.471 120.570 -0.458 0.000 2.315 251 I HA 0.400 4.701 4.170 0.218 0.000 0.291 251 I C 0.461 176.394 176.117 -0.307 0.000 1.006 251 I CA -0.415 60.550 61.300 -0.559 0.000 1.265 251 I CB 0.857 38.224 38.000 -1.055 0.000 1.387 251 I HN 0.324 nan 8.210 nan 0.000 0.475 252 R N 4.669 125.028 120.500 -0.235 0.000 2.664 252 R HA 0.320 4.791 4.340 0.218 0.000 0.286 252 R C 0.231 176.352 176.300 -0.299 0.000 0.967 252 R CA -0.659 55.342 56.100 -0.165 0.000 0.933 252 R CB 1.878 32.118 30.300 -0.099 0.000 1.146 252 R HN 0.698 nan 8.270 nan 0.000 0.468 253 E N 0.287 120.191 120.200 -0.494 0.000 2.526 253 E HA 0.278 4.759 4.350 0.218 0.000 0.208 253 E C 0.490 176.989 176.600 -0.169 0.000 0.997 253 E CA -0.221 55.893 56.400 -0.477 0.000 0.961 253 E CB 1.076 30.129 29.700 -1.078 0.000 1.030 253 E HN 0.704 nan 8.360 nan 0.000 0.483 254 G N -0.148 108.579 108.800 -0.121 0.000 2.323 254 G HA2 0.003 4.094 3.960 0.218 0.000 0.291 254 G HA3 0.003 4.094 3.960 0.218 0.000 0.291 254 G C -0.350 174.550 174.900 -0.000 0.000 1.278 254 G CA -0.348 44.742 45.100 -0.017 0.000 0.860 254 G HN 0.030 nan 8.290 nan 0.000 0.504 255 C N 1.321 120.676 119.300 0.092 0.000 2.626 255 C HA 0.512 5.103 4.460 0.218 0.000 0.266 255 C C 1.626 176.685 174.990 0.116 0.000 1.317 255 C CA 0.456 59.559 59.018 0.142 0.000 1.716 255 C CB -1.771 26.177 27.740 0.347 0.000 1.819 255 C HN 0.901 nan 8.230 nan 0.000 0.578 256 D N 2.388 122.826 120.400 0.064 0.000 2.443 256 D HA 0.226 4.997 4.640 0.218 0.000 0.239 256 D C -1.905 174.428 176.300 0.054 0.000 1.136 256 D CA -0.890 53.150 54.000 0.067 0.000 0.879 256 D CB -0.059 40.756 40.800 0.025 0.000 1.195 256 D HN 0.283 nan 8.370 nan 0.000 0.443 257 P HA 0.300 nan 4.420 nan 0.000 0.230 257 P C -0.613 176.720 177.300 0.056 0.000 1.791 257 P CA 0.083 63.230 63.100 0.078 0.000 1.020 257 P CB -0.711 31.065 31.700 0.127 0.000 1.977 258 V N -0.524 119.420 119.914 0.050 0.000 3.147 258 V HA 0.782 5.033 4.120 0.218 0.000 0.306 258 V C -1.235 174.925 176.094 0.110 0.000 1.209 258 V CA -1.056 61.285 62.300 0.069 0.000 1.023 258 V CB 2.922 34.809 31.823 0.107 0.000 1.059 258 V HN 0.441 nan 8.190 nan 0.000 0.435 259 N N 0.956 119.735 118.700 0.132 0.000 2.504 259 N HA 0.399 5.270 4.740 0.218 0.000 0.268 259 N C -1.201 174.264 175.510 -0.076 0.000 1.184 259 N CA -0.885 52.209 53.050 0.074 0.000 0.875 259 N CB 2.252 40.746 38.487 0.012 0.000 1.630 259 N HN 0.823 nan 8.380 nan 0.000 0.486 260 R N 0.258 120.518 120.500 -0.400 0.000 2.641 260 R HA 0.332 4.803 4.340 0.218 0.000 0.269 260 R C -0.515 175.560 176.300 -0.375 0.000 1.074 260 R CA -0.507 55.278 56.100 -0.525 0.000 1.133 260 R CB 0.625 30.393 30.300 -0.887 0.000 1.029 260 R HN 0.451 nan 8.270 nan 0.000 0.488 261 L N 3.718 124.790 121.223 -0.251 0.000 2.406 261 L HA 0.382 4.853 4.340 0.218 0.000 0.270 261 L C -1.662 175.263 176.870 0.090 0.000 0.982 261 L CA -0.365 54.387 54.840 -0.146 0.000 0.843 261 L CB 1.094 43.018 42.059 -0.226 0.000 1.225 261 L HN 0.644 nan 8.230 nan 0.000 0.412 262 W N 4.801 125.996 121.300 -0.175 0.000 2.647 262 W HA 0.585 5.376 4.660 0.219 0.000 0.353 262 W C -0.252 176.324 176.519 0.096 0.000 1.080 262 W CA -0.976 56.295 57.345 -0.125 0.000 1.208 262 W CB 0.868 30.206 29.460 -0.204 0.000 1.396 262 W HN 0.477 nan 8.180 nan 0.000 0.573 263 Y N -0.782 119.701 120.300 0.306 0.000 2.581 263 Y HA 0.684 5.364 4.550 0.218 0.000 0.345 263 Y C -1.068 175.042 175.900 0.350 0.000 1.036 263 Y CA -2.016 56.265 58.100 0.301 0.000 1.042 263 Y CB 1.408 39.873 38.460 0.008 0.000 1.289 263 Y HN 0.488 nan 8.280 nan 0.000 0.471 264 C N 3.490 123.066 119.300 0.459 0.000 2.364 264 C HA 0.432 5.023 4.460 0.218 0.000 0.324 264 C C -0.853 174.295 174.990 0.263 0.000 1.234 264 C CA -0.584 58.494 59.018 0.100 0.000 1.417 264 C CB -0.106 27.387 27.740 -0.411 0.000 2.101 264 C HN 0.915 nan 8.230 nan 0.000 0.466 265 D N 4.557 125.105 120.400 0.247 0.000 2.344 265 D HA 0.136 4.907 4.640 0.218 0.000 0.253 265 D C 1.092 177.333 176.300 -0.098 0.000 1.255 265 D CA 0.034 54.030 54.000 -0.006 0.000 0.894 265 D CB 0.603 41.444 40.800 0.069 0.000 1.067 265 D HN 0.707 nan 8.370 nan 0.000 0.492 266 L N 3.021 124.164 121.223 -0.132 0.000 2.191 266 L HA -0.146 4.325 4.340 0.218 0.000 0.212 266 L C 2.373 179.186 176.870 -0.095 0.000 1.103 266 L CA 0.740 55.519 54.840 -0.101 0.000 0.769 266 L CB -0.248 41.772 42.059 -0.065 0.000 0.908 266 L HN 0.559 nan 8.230 nan 0.000 0.438 267 Q N -0.052 119.683 119.800 -0.108 0.000 2.291 267 Q HA -0.207 4.263 4.340 0.218 0.000 0.206 267 Q C 1.694 177.660 176.000 -0.057 0.000 0.976 267 Q CA 1.055 56.814 55.803 -0.073 0.000 0.875 267 Q CB 0.197 28.890 28.738 -0.074 0.000 0.927 267 Q HN 0.526 nan 8.270 nan 0.000 0.450 268 Q N 0.369 120.133 119.800 -0.061 0.000 2.403 268 Q HA 0.062 4.533 4.340 0.218 0.000 0.203 268 Q C -0.223 175.737 176.000 -0.067 0.000 0.932 268 Q CA 0.263 56.037 55.803 -0.048 0.000 0.945 268 Q CB 0.455 29.175 28.738 -0.030 0.000 1.045 268 Q HN 0.314 nan 8.270 nan 0.000 0.511 269 E N 0.486 120.636 120.200 -0.083 0.000 2.392 269 E HA 0.048 4.529 4.350 0.218 0.000 0.264 269 E C 0.773 177.334 176.600 -0.066 0.000 1.024 269 E CA 0.060 56.405 56.400 -0.092 0.000 0.903 269 E CB 1.148 30.783 29.700 -0.109 0.000 0.963 269 E HN -0.022 nan 8.360 nan 0.000 0.432 270 S N 1.204 116.867 115.700 -0.061 0.000 2.383 270 S HA -0.100 4.501 4.470 0.218 0.000 0.227 270 S C 1.137 175.715 174.600 -0.037 0.000 1.026 270 S CA 0.954 59.128 58.200 -0.044 0.000 0.981 270 S CB 0.168 63.343 63.200 -0.041 0.000 0.818 270 S HN 0.411 nan 8.310 nan 0.000 0.472 271 S N -0.075 115.600 115.700 -0.042 0.000 2.593 271 S HA 0.503 5.104 4.470 0.218 0.000 0.178 271 S C 0.126 174.703 174.600 -0.038 0.000 1.114 271 S CA 0.199 58.380 58.200 -0.032 0.000 1.199 271 S CB -0.479 62.706 63.200 -0.024 0.000 1.564 271 S HN 0.772 nan 8.310 nan 0.000 0.407 272 G N 2.134 110.904 108.800 -0.049 0.000 2.645 272 G HA2 -0.240 3.851 3.960 0.218 0.000 0.246 272 G HA3 -0.240 3.851 3.960 0.218 0.000 0.246 272 G C -0.375 174.468 174.900 -0.094 0.000 1.322 272 G CA -0.187 44.875 45.100 -0.063 0.000 0.898 272 G HN 0.716 nan 8.290 nan 0.000 0.573 273 I N 1.911 122.398 120.570 -0.137 0.000 2.329 273 I HA 0.443 4.744 4.170 0.218 0.000 0.295 273 I C 1.252 177.322 176.117 -0.077 0.000 1.109 273 I CA 0.751 61.939 61.300 -0.186 0.000 1.297 273 I CB 0.737 38.444 38.000 -0.489 0.000 1.433 273 I HN 0.824 nan 8.210 nan 0.000 0.509 274 A N 4.600 127.389 122.820 -0.051 0.000 2.498 274 A HA 0.713 5.164 4.320 0.218 0.000 0.238 274 A C 0.738 178.322 177.584 0.001 0.000 1.225 274 A CA 0.398 52.428 52.037 -0.011 0.000 0.978 274 A CB 0.504 19.492 19.000 -0.019 0.000 1.142 274 A HN 0.735 nan 8.150 nan 0.000 0.552 275 G N -0.569 108.224 108.800 -0.011 0.000 2.393 275 G HA2 0.392 4.483 3.960 0.218 0.000 0.264 275 G HA3 0.392 4.483 3.960 0.218 0.000 0.264 275 G C -1.263 173.629 174.900 -0.013 0.000 1.221 275 G CA -0.592 44.507 45.100 -0.001 0.000 0.912 275 G HN 0.050 nan 8.290 nan 0.000 0.483 276 I N 2.276 122.843 120.570 -0.005 0.000 2.741 276 I HA 0.139 4.439 4.170 0.218 0.000 0.288 276 I C 1.009 177.069 176.117 -0.095 0.000 1.192 276 I CA 0.255 61.569 61.300 0.024 0.000 1.426 276 I CB -0.304 37.733 38.000 0.062 0.000 1.367 276 I HN 0.257 nan 8.210 nan 0.000 0.563 277 L N 6.877 127.937 121.223 -0.271 0.000 2.472 277 L HA 0.156 4.627 4.340 0.218 0.000 0.260 277 L C 1.034 177.509 176.870 -0.659 0.000 1.209 277 L CA -0.520 53.943 54.840 -0.628 0.000 0.817 277 L CB 0.127 41.498 42.059 -1.148 0.000 1.106 277 L HN 0.473 nan 8.230 nan 0.000 0.479 278 K N 1.802 121.894 120.400 -0.512 0.000 2.278 278 K HA 0.087 4.538 4.320 0.218 0.000 0.237 278 K C -1.070 175.328 176.600 -0.336 0.000 1.229 278 K CA -0.060 56.031 56.287 -0.326 0.000 1.155 278 K CB -0.184 32.188 32.500 -0.214 0.000 1.590 278 K HN 0.294 nan 8.250 nan 0.000 0.290 279 W N 1.459 122.679 121.300 -0.134 0.000 2.251 279 W HA 0.067 4.858 4.660 0.219 0.000 0.327 279 W C 0.223 176.492 176.519 -0.417 0.000 1.361 279 W CA -0.831 56.396 57.345 -0.197 0.000 1.234 279 W CB 0.530 29.936 29.460 -0.090 0.000 1.212 279 W HN 0.018 nan 8.180 nan 0.000 0.557 280 V N 4.610 124.328 119.914 -0.327 0.000 2.370 280 V HA 0.172 4.423 4.120 0.218 0.000 0.279 280 V C 0.193 175.918 176.094 -0.617 0.000 1.029 280 V CA -1.354 60.572 62.300 -0.623 0.000 0.870 280 V CB 1.090 32.242 31.823 -1.118 0.000 0.984 280 V HN 0.416 nan 8.190 nan 0.000 0.451 281 K N 4.477 124.518 120.400 -0.598 0.000 2.333 281 K HA 0.184 4.635 4.320 0.218 0.000 0.241 281 K C 0.920 177.349 176.600 -0.285 0.000 1.193 281 K CA -0.308 55.579 56.287 -0.667 0.000 1.142 281 K CB 0.547 32.529 32.500 -0.863 0.000 1.731 281 K HN 0.543 nan 8.250 nan 0.000 0.344 282 L N 1.607 122.714 121.223 -0.193 0.000 1.971 282 L HA -0.114 4.357 4.340 0.218 0.000 0.215 282 L C 0.480 177.288 176.870 -0.104 0.000 1.072 282 L CA 1.846 56.605 54.840 -0.135 0.000 0.758 282 L CB 0.212 42.187 42.059 -0.141 0.000 0.889 282 L HN 0.371 nan 8.230 nan 0.000 0.433 283 I N 0.564 121.066 120.570 -0.113 0.000 2.437 283 I HA 0.215 4.516 4.170 0.218 0.000 0.279 283 I C -0.699 175.370 176.117 -0.080 0.000 1.028 283 I CA -0.280 60.927 61.300 -0.156 0.000 1.142 283 I CB 0.714 38.470 38.000 -0.407 0.000 1.266 283 I HN 0.093 nan 8.210 nan 0.000 0.461 284 D N 5.530 125.896 120.400 -0.056 0.000 3.123 284 D HA 0.236 5.007 4.640 0.218 0.000 0.305 284 D C -0.282 175.932 176.300 -0.142 0.000 1.373 284 D CA -0.066 53.925 54.000 -0.015 0.000 0.889 284 D CB 0.251 41.060 40.800 0.014 0.000 1.070 284 D HN 0.690 nan 8.370 nan 0.000 0.494 285 N N -2.143 116.394 118.700 -0.271 0.000 2.934 285 N HA 0.303 5.174 4.740 0.218 0.000 0.253 285 N C -1.111 174.126 175.510 -0.455 0.000 1.466 285 N CA -0.784 52.081 53.050 -0.308 0.000 0.858 285 N CB 0.275 38.712 38.487 -0.084 0.000 1.459 285 N HN -0.207 nan 8.380 nan 0.000 0.532 286 F N -0.293 119.622 119.950 -0.058 0.000 2.925 286 F HA 0.416 5.074 4.527 0.219 0.000 0.302 286 F C 0.918 176.706 175.800 -0.020 0.000 1.189 286 F CA -0.417 57.538 58.000 -0.075 0.000 1.346 286 F CB 0.152 39.088 39.000 -0.107 0.000 0.954 286 F HN 0.598 nan 8.300 nan 0.000 0.506 287 E N 0.024 120.296 120.200 0.120 0.000 2.385 287 E HA 0.241 4.722 4.350 0.218 0.000 0.194 287 E C 1.265 177.886 176.600 0.035 0.000 1.013 287 E CA 0.185 56.633 56.400 0.080 0.000 0.866 287 E CB 0.428 30.163 29.700 0.058 0.000 0.832 287 E HN 0.394 nan 8.360 nan 0.000 0.500 288 G N 0.649 109.488 108.800 0.065 0.000 2.677 288 G HA2 0.315 4.406 3.960 0.218 0.000 0.291 288 G HA3 0.315 4.406 3.960 0.218 0.000 0.291 288 G C -1.750 173.035 174.900 -0.191 0.000 1.435 288 G CA -0.754 44.273 45.100 -0.122 0.000 0.826 288 G HN -0.059 nan 8.290 nan 0.000 0.491 289 E N -0.607 119.372 120.200 -0.368 0.000 2.249 289 E HA 0.623 5.104 4.350 0.218 0.000 0.280 289 E C -1.634 174.591 176.600 -0.624 0.000 1.016 289 E CA -0.466 55.782 56.400 -0.253 0.000 0.830 289 E CB 0.844 30.521 29.700 -0.038 0.000 1.081 289 E HN 0.368 nan 8.360 nan 0.000 0.395 290 Y N 2.661 122.955 120.300 -0.009 0.000 2.322 290 Y HA 0.310 4.990 4.550 0.218 0.000 0.324 290 Y C -1.034 174.971 175.900 0.175 0.000 1.027 290 Y CA -1.079 56.992 58.100 -0.047 0.000 1.179 290 Y CB 1.643 39.853 38.460 -0.417 0.000 1.136 290 Y HN 0.397 nan 8.280 nan 0.000 0.449 291 D N 2.452 123.100 120.400 0.413 0.000 2.381 291 D HA 0.091 4.862 4.640 0.218 0.000 0.235 291 D C -0.786 175.806 176.300 0.486 0.000 1.068 291 D CA -0.550 53.683 54.000 0.388 0.000 0.832 291 D CB 1.054 41.985 40.800 0.218 0.000 1.101 291 D HN 0.436 nan 8.370 nan 0.000 0.515 292 Y N 2.478 122.984 120.300 0.344 0.000 2.620 292 Y HA 0.046 4.727 4.550 0.218 0.000 0.330 292 Y C 0.559 176.454 175.900 -0.007 0.000 1.186 292 Y CA 0.429 58.560 58.100 0.051 0.000 1.467 292 Y CB 0.594 39.119 38.460 0.108 0.000 1.262 292 Y HN 0.197 nan 8.280 nan 0.000 0.550 293 V N 3.650 123.116 119.914 -0.746 0.000 2.721 293 V HA 0.185 4.436 4.120 0.218 0.000 0.236 293 V C 0.525 176.034 176.094 -0.975 0.000 1.116 293 V CA 1.191 63.127 62.300 -0.606 0.000 1.148 293 V CB 0.401 32.023 31.823 -0.334 0.000 0.886 293 V HN 0.840 nan 8.190 nan 0.000 0.490 294 T N 0.244 114.081 114.554 -1.195 0.000 2.700 294 T HA 0.372 4.853 4.350 0.218 0.000 0.307 294 T C -2.268 172.010 174.700 -0.704 0.000 1.580 294 T CA -0.536 61.041 62.100 -0.872 0.000 0.992 294 T CB 1.678 70.317 68.868 -0.382 0.000 1.577 294 T HN 0.533 nan 8.240 nan 0.000 0.496 295 N N 1.102 119.498 118.700 -0.506 0.000 2.416 295 N HA 0.446 5.317 4.740 0.218 0.000 0.276 295 N C -1.786 173.472 175.510 -0.420 0.000 1.261 295 N CA -0.731 51.878 53.050 -0.735 0.000 0.790 295 N CB 2.176 39.626 38.487 -1.730 0.000 1.554 295 N HN 0.488 nan 8.380 nan 0.000 0.481 296 E N 0.585 120.571 120.200 -0.355 0.000 2.267 296 E HA 0.374 4.855 4.350 0.218 0.000 0.248 296 E C 0.800 177.308 176.600 -0.153 0.000 0.899 296 E CA -0.301 55.985 56.400 -0.189 0.000 0.764 296 E CB 1.137 30.761 29.700 -0.127 0.000 1.227 296 E HN 0.964 nan 8.360 nan 0.000 0.421 297 G N 3.400 112.144 108.800 -0.093 0.000 2.651 297 G HA2 -0.441 3.650 3.960 0.218 0.000 0.315 297 G HA3 -0.441 3.650 3.960 0.218 0.000 0.315 297 G C 1.005 175.887 174.900 -0.031 0.000 1.258 297 G CA 1.066 46.162 45.100 -0.007 0.000 1.002 297 G HN 0.566 nan 8.290 nan 0.000 0.551 298 T N -1.373 113.191 114.554 0.018 0.000 3.148 298 T HA 0.410 4.891 4.350 0.218 0.000 0.253 298 T C 0.866 175.519 174.700 -0.078 0.000 1.134 298 T CA 0.965 63.060 62.100 -0.007 0.000 1.051 298 T CB 0.111 69.037 68.868 0.096 0.000 0.959 298 T HN 0.942 nan 8.240 nan 0.000 0.525 299 V N 2.633 122.483 119.914 -0.106 0.000 2.368 299 V HA 0.417 4.668 4.120 0.218 0.000 0.266 299 V C -0.607 175.337 176.094 -0.250 0.000 1.045 299 V CA -0.844 61.400 62.300 -0.094 0.000 0.899 299 V CB -0.459 31.326 31.823 -0.064 0.000 1.006 299 V HN 0.313 nan 8.190 nan 0.000 0.470 300 F N 2.460 122.177 119.950 -0.390 0.000 2.436 300 F HA 0.492 5.150 4.527 0.218 0.000 0.340 300 F C 0.850 176.420 175.800 -0.383 0.000 1.113 300 F CA -0.391 57.337 58.000 -0.453 0.000 1.022 300 F CB 1.895 40.553 39.000 -0.569 0.000 1.128 300 F HN 0.325 nan 8.300 nan 0.000 0.466 301 T N 4.821 119.128 114.554 -0.411 0.000 2.767 301 T HA 0.570 5.051 4.350 0.218 0.000 0.284 301 T C -0.902 173.516 174.700 -0.470 0.000 0.973 301 T CA -0.247 61.670 62.100 -0.306 0.000 0.996 301 T CB 0.181 68.888 68.868 -0.269 0.000 0.927 301 T HN 0.173 nan 8.240 nan 0.000 0.456 302 F N 1.593 121.545 119.950 0.004 0.000 2.551 302 F HA 0.487 5.145 4.527 0.218 0.000 0.316 302 F C 0.365 176.183 175.800 0.030 0.000 1.089 302 F CA -1.266 56.767 58.000 0.055 0.000 0.915 302 F CB 1.894 40.971 39.000 0.129 0.000 1.186 302 F HN 0.292 nan 8.300 nan 0.000 0.456 303 K N 1.482 122.020 120.400 0.231 0.000 2.276 303 K HA 0.504 4.955 4.320 0.218 0.000 0.283 303 K C -0.662 176.039 176.600 0.168 0.000 1.044 303 K CA 0.078 56.464 56.287 0.164 0.000 0.944 303 K CB 1.062 33.630 32.500 0.113 0.000 1.012 303 K HN 0.766 nan 8.250 nan 0.000 0.472 304 T N 1.811 116.430 114.554 0.107 0.000 2.883 304 T HA 0.244 4.725 4.350 0.218 0.000 0.301 304 T C -0.350 174.250 174.700 -0.166 0.000 1.158 304 T CA -0.870 61.167 62.100 -0.105 0.000 1.007 304 T CB 0.812 69.540 68.868 -0.233 0.000 1.186 304 T HN 0.791 nan 8.240 nan 0.000 0.499 305 N N 1.347 119.792 118.700 -0.425 0.000 2.214 305 N HA 0.136 5.007 4.740 0.218 0.000 0.214 305 N C 0.221 175.509 175.510 -0.369 0.000 1.132 305 N CA -0.494 52.180 53.050 -0.628 0.000 0.856 305 N CB -0.059 37.825 38.487 -1.005 0.000 1.020 305 N HN 0.296 nan 8.380 nan 0.000 0.509 306 R N 1.786 122.095 120.500 -0.318 0.000 2.457 306 R HA -0.020 4.451 4.340 0.218 0.000 0.335 306 R C -0.256 175.925 176.300 -0.197 0.000 1.003 306 R CA 0.378 56.310 56.100 -0.280 0.000 1.003 306 R CB -1.357 28.898 30.300 -0.076 0.000 0.950 306 R HN 0.289 nan 8.270 nan 0.000 0.428 307 H N 1.085 120.146 119.070 -0.015 0.000 2.921 307 H HA -0.165 4.522 4.556 0.218 0.000 0.281 307 H C -0.834 174.481 175.328 -0.023 0.000 1.165 307 H CA 1.303 57.346 56.048 -0.008 0.000 1.151 307 H CB -1.726 28.047 29.762 0.019 0.000 1.311 307 H HN 0.510 nan 8.280 nan 0.000 0.361 308 S N 0.424 116.118 115.700 -0.011 0.000 2.386 308 S HA 0.187 4.788 4.470 0.218 0.000 0.152 308 S C -1.655 172.853 174.600 -0.152 0.000 1.511 308 S CA -0.610 57.567 58.200 -0.038 0.000 1.246 308 S CB 2.233 65.418 63.200 -0.025 0.000 1.338 308 S HN 0.021 nan 8.310 nan 0.000 0.409 309 P HA -0.033 nan 4.420 nan 0.000 0.222 309 P C 0.557 177.849 177.300 -0.012 0.000 1.147 309 P CA 1.009 64.055 63.100 -0.090 0.000 0.790 309 P CB 0.116 31.826 31.700 0.017 0.000 0.780 310 N N -1.691 117.057 118.700 0.079 0.000 2.336 310 N HA 0.035 4.906 4.740 0.218 0.000 0.189 310 N C -0.328 175.409 175.510 0.378 0.000 1.113 310 N CA -0.013 53.185 53.050 0.245 0.000 0.858 310 N CB -0.411 38.208 38.487 0.220 0.000 0.970 310 N HN 0.112 nan 8.380 nan 0.000 0.471 311 Y N -0.254 120.083 120.300 0.060 0.000 2.517 311 Y HA -0.317 4.364 4.550 0.218 0.000 0.021 311 Y C 0.597 176.527 175.900 0.050 0.000 1.713 311 Y CA -0.131 57.987 58.100 0.029 0.000 1.412 311 Y CB -0.500 37.955 38.460 -0.008 0.000 2.058 311 Y HN 0.224 nan 8.280 nan 0.000 0.255 312 R N -0.814 119.784 120.500 0.163 0.000 2.781 312 R HA 0.959 5.430 4.340 0.218 0.000 0.268 312 R C -2.218 174.140 176.300 0.097 0.000 1.047 312 R CA -1.251 54.919 56.100 0.117 0.000 0.925 312 R CB 1.736 32.093 30.300 0.095 0.000 1.246 312 R HN 0.368 nan 8.270 nan 0.000 0.456 313 V N 2.196 122.155 119.914 0.076 0.000 2.409 313 V HA 0.494 4.745 4.120 0.218 0.000 0.291 313 V C 0.089 176.237 176.094 0.090 0.000 1.020 313 V CA -0.657 61.682 62.300 0.066 0.000 0.848 313 V CB 1.182 33.012 31.823 0.011 0.000 0.990 313 V HN 0.681 nan 8.190 nan 0.000 0.430 314 I N 1.451 122.092 120.570 0.117 0.000 2.740 314 I HA 0.748 5.049 4.170 0.218 0.000 0.303 314 I C -0.749 175.431 176.117 0.106 0.000 1.044 314 I CA -0.808 60.569 61.300 0.129 0.000 1.064 314 I CB 2.495 40.582 38.000 0.144 0.000 1.249 314 I HN 0.338 nan 8.210 nan 0.000 0.433 315 N N 4.747 123.504 118.700 0.094 0.000 2.392 315 N HA 0.598 5.469 4.740 0.218 0.000 0.283 315 N C -1.092 174.454 175.510 0.060 0.000 1.003 315 N CA -0.296 52.797 53.050 0.071 0.000 0.892 315 N CB 2.225 40.746 38.487 0.056 0.000 1.193 315 N HN 0.577 nan 8.380 nan 0.000 0.487 316 I N 0.754 121.359 120.570 0.058 0.000 2.378 316 I HA 0.176 4.477 4.170 0.218 0.000 0.291 316 I C -0.137 176.084 176.117 0.174 0.000 0.992 316 I CA -0.791 60.519 61.300 0.017 0.000 1.154 316 I CB 1.588 39.506 38.000 -0.136 0.000 1.315 316 I HN 0.228 nan 8.210 nan 0.000 0.448 317 D N 5.857 126.385 120.400 0.213 0.000 2.313 317 D HA 0.150 4.921 4.640 0.218 0.000 0.239 317 D C 0.777 177.264 176.300 0.311 0.000 1.142 317 D CA -0.218 53.898 54.000 0.193 0.000 0.847 317 D CB 0.869 41.767 40.800 0.164 0.000 1.082 317 D HN 0.235 nan 8.370 nan 0.000 0.480 318 F N 1.471 121.437 119.950 0.026 0.000 2.333 318 F HA -0.140 4.518 4.527 0.218 0.000 0.300 318 F C 2.591 178.432 175.800 0.070 0.000 1.083 318 F CA 1.172 59.151 58.000 -0.035 0.000 1.395 318 F CB -1.220 37.613 39.000 -0.278 0.000 1.056 318 F HN 0.438 nan 8.300 nan 0.000 0.529 319 T N -3.639 111.073 114.554 0.264 0.000 3.085 319 T HA -0.040 4.441 4.350 0.218 0.000 0.263 319 T C 0.448 175.244 174.700 0.160 0.000 1.127 319 T CA 0.845 63.059 62.100 0.190 0.000 1.103 319 T CB -0.053 68.905 68.868 0.151 0.000 0.921 319 T HN 0.050 nan 8.240 nan 0.000 0.510 320 D N 1.297 121.806 120.400 0.182 0.000 2.978 320 D HA 0.262 5.033 4.640 0.218 0.000 0.268 320 D C -2.242 174.188 176.300 0.216 0.000 1.252 320 D CA -1.629 52.468 54.000 0.162 0.000 0.771 320 D CB 1.286 42.169 40.800 0.138 0.000 1.361 320 D HN 0.057 nan 8.370 nan 0.000 0.558 321 P HA 0.056 nan 4.420 nan 0.000 0.249 321 P C 0.013 177.520 177.300 0.345 0.000 1.229 321 P CA 0.044 63.334 63.100 0.316 0.000 0.788 321 P CB 0.468 32.298 31.700 0.216 0.000 1.072 322 E N 0.840 121.133 120.200 0.156 0.000 2.413 322 E HA -0.071 4.410 4.350 0.218 0.000 0.263 322 E C 1.185 177.625 176.600 -0.266 0.000 1.015 322 E CA 0.022 56.415 56.400 -0.011 0.000 0.916 322 E CB 0.656 30.335 29.700 -0.035 0.000 0.947 322 E HN 0.194 nan 8.360 nan 0.000 0.440 323 E N 1.808 121.625 120.200 -0.638 0.000 2.110 323 E HA -0.217 4.264 4.350 0.218 0.000 0.193 323 E C 1.672 177.779 176.600 -0.821 0.000 0.988 323 E CA 1.425 56.921 56.400 -1.506 0.000 0.804 323 E CB 0.103 29.070 29.700 -1.221 0.000 0.745 323 E HN 0.552 nan 8.360 nan 0.000 0.458 324 S N 0.123 115.593 115.700 -0.384 0.000 2.440 324 S HA -0.103 4.497 4.470 0.218 0.000 0.238 324 S C 1.566 176.116 174.600 -0.083 0.000 1.010 324 S CA 0.754 58.843 58.200 -0.184 0.000 0.972 324 S CB -0.049 63.085 63.200 -0.110 0.000 0.774 324 S HN 0.122 nan 8.310 nan 0.000 0.501 325 K N -0.166 120.201 120.400 -0.055 0.000 2.393 325 K HA 0.164 4.615 4.320 0.218 0.000 0.193 325 K C -0.129 176.632 176.600 0.268 0.000 1.026 325 K CA -0.207 56.140 56.287 0.101 0.000 1.064 325 K CB -0.159 32.419 32.500 0.130 0.000 0.833 325 K HN 0.456 nan 8.250 nan 0.000 0.521 326 W N 2.845 124.197 121.300 0.087 0.000 2.170 326 W HA 0.057 4.848 4.660 0.218 0.000 0.342 326 W C 0.702 177.277 176.519 0.095 0.000 1.294 326 W CA -0.647 56.763 57.345 0.108 0.000 1.246 326 W CB 0.099 29.636 29.460 0.128 0.000 1.156 326 W HN -0.273 nan 8.180 nan 0.000 0.572 327 K N 2.035 122.626 120.400 0.319 0.000 2.159 327 K HA 0.408 4.859 4.320 0.218 0.000 0.266 327 K C -0.746 175.967 176.600 0.189 0.000 0.975 327 K CA -1.103 55.306 56.287 0.203 0.000 0.865 327 K CB 1.673 34.257 32.500 0.141 0.000 1.087 327 K HN 0.118 nan 8.250 nan 0.000 0.446 328 V N 4.971 124.978 119.914 0.155 0.000 2.339 328 V HA 0.037 4.288 4.120 0.218 0.000 0.261 328 V C 1.438 177.588 176.094 0.093 0.000 1.058 328 V CA -0.313 62.065 62.300 0.132 0.000 0.897 328 V CB 0.543 32.437 31.823 0.118 0.000 1.052 328 V HN 0.626 nan 8.190 nan 0.000 0.480 329 L N 6.220 127.493 121.223 0.083 0.000 2.068 329 L HA 0.173 4.644 4.340 0.218 0.000 0.204 329 L C 0.812 177.719 176.870 0.061 0.000 1.076 329 L CA 1.881 56.759 54.840 0.064 0.000 0.753 329 L CB 0.475 42.562 42.059 0.047 0.000 0.910 329 L HN 0.441 nan 8.230 nan 0.000 0.439 330 V N 1.199 121.144 119.914 0.053 0.000 2.340 330 V HA 0.378 4.629 4.120 0.218 0.000 0.277 330 V C -2.296 173.823 176.094 0.042 0.000 1.017 330 V CA -1.571 60.757 62.300 0.047 0.000 0.820 330 V CB 0.849 32.677 31.823 0.008 0.000 1.028 330 V HN 0.087 nan 8.190 nan 0.000 0.436 331 P HA 0.069 nan 4.420 nan 0.000 0.270 331 P C 0.090 177.366 177.300 -0.040 0.000 1.227 331 P CA -0.115 62.980 63.100 -0.008 0.000 0.788 331 P CB 0.699 32.374 31.700 -0.041 0.000 0.926 332 E N 1.301 121.502 120.200 0.001 0.000 2.413 332 E HA -0.033 4.448 4.350 0.218 0.000 0.263 332 E C -0.172 176.395 176.600 -0.054 0.000 1.015 332 E CA -0.035 56.391 56.400 0.043 0.000 0.916 332 E CB 0.265 30.004 29.700 0.065 0.000 0.947 332 E HN 0.440 nan 8.360 nan 0.000 0.440 333 H N 2.616 121.749 119.070 0.106 0.000 2.488 333 H HA -0.001 4.686 4.556 0.218 0.000 0.347 333 H C 0.667 176.031 175.328 0.059 0.000 1.174 333 H CA -0.095 55.984 56.048 0.051 0.000 1.307 333 H CB 1.652 31.410 29.762 -0.007 0.000 1.517 333 H HN 0.770 nan 8.280 nan 0.000 0.554 334 E N 1.257 121.561 120.200 0.172 0.000 2.110 334 E HA -0.174 4.307 4.350 0.218 0.000 0.193 334 E C 1.456 178.124 176.600 0.112 0.000 0.988 334 E CA 1.248 57.712 56.400 0.107 0.000 0.804 334 E CB 0.497 30.241 29.700 0.073 0.000 0.745 334 E HN 0.294 nan 8.360 nan 0.000 0.458 335 K N -0.438 120.042 120.400 0.133 0.000 2.493 335 K HA 0.060 4.511 4.320 0.218 0.000 0.201 335 K C -0.703 175.989 176.600 0.154 0.000 1.355 335 K CA 0.423 56.791 56.287 0.135 0.000 0.953 335 K CB 0.228 32.784 32.500 0.093 0.000 1.316 335 K HN 0.122 nan 8.250 nan 0.000 0.522 336 D N 1.335 121.811 120.400 0.126 0.000 2.390 336 D HA 0.179 4.950 4.640 0.218 0.000 0.249 336 D C -0.545 175.897 176.300 0.236 0.000 1.144 336 D CA 0.111 54.174 54.000 0.104 0.000 0.880 336 D CB 1.538 42.268 40.800 -0.118 0.000 1.182 336 D HN 0.028 nan 8.370 nan 0.000 0.451 337 V N 3.273 123.311 119.914 0.207 0.000 2.407 337 V HA 0.109 4.360 4.120 0.218 0.000 0.278 337 V C 0.209 176.384 176.094 0.135 0.000 1.037 337 V CA -0.943 61.472 62.300 0.192 0.000 0.900 337 V CB 1.429 33.291 31.823 0.064 0.000 0.983 337 V HN 0.341 nan 8.190 nan 0.000 0.459 338 L N 5.359 126.605 121.223 0.039 0.000 2.385 338 L HA 0.285 4.756 4.340 0.218 0.000 0.281 338 L C 1.311 177.938 176.870 -0.405 0.000 1.106 338 L CA 0.774 55.351 54.840 -0.437 0.000 0.856 338 L CB 0.249 42.099 42.059 -0.350 0.000 1.186 338 L HN 0.646 nan 8.230 nan 0.000 0.453 339 E N 5.637 125.566 120.200 -0.452 0.000 2.060 339 E HA 0.033 4.514 4.350 0.218 0.000 0.189 339 E C -0.342 176.160 176.600 -0.164 0.000 0.974 339 E CA 0.994 57.208 56.400 -0.310 0.000 0.808 339 E CB 0.136 29.707 29.700 -0.214 0.000 0.768 339 E HN 0.755 nan 8.360 nan 0.000 0.453 340 W N -0.583 120.538 121.300 -0.298 0.000 3.059 340 W HA 0.651 5.442 4.660 0.218 0.000 0.329 340 W C -1.451 174.900 176.519 -0.280 0.000 1.246 340 W CA -0.949 56.245 57.345 -0.252 0.000 1.190 340 W CB 0.592 29.934 29.460 -0.197 0.000 1.423 340 W HN -0.168 nan 8.180 nan 0.000 0.571 341 I N 1.886 122.557 120.570 0.169 0.000 2.692 341 I HA 0.732 5.033 4.170 0.218 0.000 0.293 341 I C -1.427 174.761 176.117 0.118 0.000 1.200 341 I CA -0.483 60.826 61.300 0.015 0.000 1.036 341 I CB 1.883 39.809 38.000 -0.123 0.000 1.258 341 I HN 0.726 nan 8.210 nan 0.000 0.421 342 A N 6.011 128.886 122.820 0.091 0.000 2.386 342 A HA 0.682 5.133 4.320 0.218 0.000 0.311 342 A C -1.277 176.362 177.584 0.093 0.000 1.068 342 A CA -0.518 51.570 52.037 0.084 0.000 0.743 342 A CB 1.498 20.541 19.000 0.072 0.000 1.258 342 A HN 0.827 nan 8.150 nan 0.000 0.429 343 C N 2.192 121.538 119.300 0.076 0.000 2.330 343 C HA 0.791 5.382 4.460 0.218 0.000 0.344 343 C C -0.105 174.982 174.990 0.162 0.000 1.273 343 C CA -0.019 59.051 59.018 0.086 0.000 1.879 343 C CB -0.161 27.571 27.740 -0.013 0.000 2.376 343 C HN 1.052 nan 8.230 nan 0.000 0.534 344 V N 6.903 126.941 119.914 0.207 0.000 3.049 344 V HA 0.661 4.912 4.120 0.218 0.000 0.309 344 V C 0.306 176.514 176.094 0.190 0.000 1.148 344 V CA -0.584 61.852 62.300 0.228 0.000 0.990 344 V CB 1.746 33.761 31.823 0.320 0.000 1.039 344 V HN 1.044 nan 8.190 nan 0.000 0.430 345 R N 3.537 124.112 120.500 0.124 0.000 3.333 345 R HA -0.211 4.260 4.340 0.218 0.000 0.256 345 R C 0.923 177.169 176.300 -0.089 0.000 1.010 345 R CA 0.904 57.020 56.100 0.026 0.000 0.680 345 R CB -1.459 28.871 30.300 0.050 0.000 1.102 345 R HN 1.392 nan 8.270 nan 0.000 0.440 346 S N -1.793 113.888 115.700 -0.033 0.000 1.637 346 S HA -0.324 4.277 4.470 0.218 0.000 0.232 346 S C 0.578 175.136 174.600 -0.070 0.000 0.808 346 S CA 2.112 60.278 58.200 -0.056 0.000 1.437 346 S CB -0.931 62.220 63.200 -0.082 0.000 1.838 346 S HN 0.871 nan 8.310 nan 0.000 0.525 347 N N 0.659 119.273 118.700 -0.143 0.000 2.305 347 N HA 0.378 5.249 4.740 0.218 0.000 0.248 347 N C -0.854 174.652 175.510 -0.006 0.000 1.290 347 N CA -0.214 52.774 53.050 -0.104 0.000 0.873 347 N CB -0.128 38.276 38.487 -0.138 0.000 1.261 347 N HN 0.374 nan 8.380 nan 0.000 0.504 348 F N 0.742 120.719 119.950 0.045 0.000 2.470 348 F HA 0.613 5.271 4.527 0.218 0.000 0.329 348 F C 0.261 176.103 175.800 0.071 0.000 1.072 348 F CA -1.465 56.576 58.000 0.068 0.000 0.989 348 F CB 1.388 40.446 39.000 0.096 0.000 1.193 348 F HN -0.183 nan 8.300 nan 0.000 0.481 349 L N 2.404 123.800 121.223 0.289 0.000 2.362 349 L HA 0.609 5.080 4.340 0.218 0.000 0.275 349 L C -1.044 175.903 176.870 0.129 0.000 0.998 349 L CA -0.940 53.992 54.840 0.153 0.000 0.820 349 L CB 2.072 44.174 42.059 0.072 0.000 1.270 349 L HN 0.177 nan 8.230 nan 0.000 0.415 350 V N 4.527 124.494 119.914 0.088 0.000 2.370 350 V HA 0.409 4.660 4.120 0.218 0.000 0.279 350 V C -0.284 175.693 176.094 -0.195 0.000 1.029 350 V CA -0.408 61.907 62.300 0.025 0.000 0.870 350 V CB 1.654 33.518 31.823 0.069 0.000 0.984 350 V HN 0.395 nan 8.190 nan 0.000 0.451 351 L N 5.136 126.195 121.223 -0.273 0.000 2.341 351 L HA 0.546 5.017 4.340 0.218 0.000 0.278 351 L C -0.312 176.153 176.870 -0.675 0.000 1.005 351 L CA 0.063 54.598 54.840 -0.509 0.000 0.818 351 L CB 1.651 43.459 42.059 -0.418 0.000 1.259 351 L HN 0.744 nan 8.230 nan 0.000 0.418 352 C N 4.097 122.717 119.300 -1.133 0.000 2.281 352 C HA 0.651 5.242 4.460 0.218 0.000 0.323 352 C C -0.437 174.086 174.990 -0.780 0.000 1.270 352 C CA -0.582 57.806 59.018 -1.049 0.000 1.559 352 C CB -0.635 25.985 27.740 -1.868 0.000 2.239 352 C HN 0.666 nan 8.230 nan 0.000 0.488 353 Y N 3.690 123.781 120.300 -0.348 0.000 2.496 353 Y HA 0.678 5.359 4.550 0.218 0.000 0.331 353 Y C -0.027 175.785 175.900 -0.147 0.000 1.140 353 Y CA -0.854 57.115 58.100 -0.219 0.000 1.166 353 Y CB 1.284 39.641 38.460 -0.172 0.000 1.249 353 Y HN 0.509 nan 8.280 nan 0.000 0.479 354 L N 2.307 123.574 121.223 0.074 0.000 2.298 354 L HA 0.352 4.823 4.340 0.218 0.000 0.284 354 L C -1.342 175.556 176.870 0.047 0.000 1.013 354 L CA -0.409 54.442 54.840 0.019 0.000 0.824 354 L CB 0.336 42.352 42.059 -0.071 0.000 1.221 354 L HN 0.657 nan 8.230 nan 0.000 0.418 355 H N 4.201 123.252 119.070 -0.032 0.000 2.638 355 H HA 0.347 5.034 4.556 0.218 0.000 0.317 355 H C -0.607 174.724 175.328 0.006 0.000 1.006 355 H CA -0.431 55.599 56.048 -0.030 0.000 1.222 355 H CB 0.528 30.270 29.762 -0.034 0.000 1.419 355 H HN 0.668 nan 8.280 nan 0.000 0.489 356 D N 4.699 124.873 120.400 -0.378 0.000 2.704 356 D HA -0.180 4.591 4.640 0.218 0.000 0.232 356 D C 0.279 176.536 176.300 -0.072 0.000 1.183 356 D CA 1.271 55.163 54.000 -0.180 0.000 0.647 356 D CB -1.095 39.633 40.800 -0.121 0.000 1.013 356 D HN 0.629 nan 8.370 nan 0.000 0.415 357 V N -2.648 117.176 119.914 -0.151 0.000 4.591 357 V HA -0.358 3.893 4.120 0.218 0.000 0.261 357 V C 0.553 176.756 176.094 0.181 0.000 0.425 357 V CA 1.846 64.141 62.300 -0.007 0.000 0.826 357 V CB -1.997 29.826 31.823 -0.001 0.000 0.812 357 V HN 0.526 nan 8.190 nan 0.000 1.340 358 K N 0.039 120.516 120.400 0.128 0.000 2.422 358 K HA 0.635 5.086 4.320 0.218 0.000 0.251 358 K C -0.302 176.368 176.600 0.116 0.000 0.933 358 K CA -0.739 55.636 56.287 0.146 0.000 0.798 358 K CB 2.004 34.625 32.500 0.202 0.000 1.238 358 K HN 0.326 nan 8.250 nan 0.000 0.428 359 N N 0.593 119.358 118.700 0.108 0.000 2.530 359 N HA 0.274 5.144 4.740 0.218 0.000 0.277 359 N C -0.751 174.819 175.510 0.101 0.000 1.168 359 N CA -0.147 52.958 53.050 0.091 0.000 0.979 359 N CB 1.021 39.567 38.487 0.098 0.000 1.141 359 N HN 0.625 nan 8.380 nan 0.000 0.459 360 T N -0.972 113.610 114.554 0.048 0.000 2.916 360 T HA 0.682 5.163 4.350 0.218 0.000 0.292 360 T C -1.109 173.571 174.700 -0.033 0.000 1.055 360 T CA -0.805 61.306 62.100 0.018 0.000 1.009 360 T CB 1.413 70.275 68.868 -0.009 0.000 1.118 360 T HN 0.210 nan 8.240 nan 0.000 0.497 361 L N 1.769 122.970 121.223 -0.036 0.000 2.455 361 L HA 0.659 5.129 4.340 0.218 0.000 0.264 361 L C -1.109 175.811 176.870 0.082 0.000 0.968 361 L CA -0.241 54.561 54.840 -0.063 0.000 0.827 361 L CB 2.020 43.972 42.059 -0.177 0.000 1.317 361 L HN 1.078 nan 8.230 nan 0.000 0.407 362 Q N 3.240 123.100 119.800 0.100 0.000 2.534 362 Q HA 0.616 5.087 4.340 0.218 0.000 0.290 362 Q C -1.961 174.116 176.000 0.128 0.000 0.991 362 Q CA -1.058 54.769 55.803 0.039 0.000 0.783 362 Q CB 2.550 31.299 28.738 0.018 0.000 1.470 362 Q HN 0.498 nan 8.270 nan 0.000 0.406 363 L N 1.370 122.547 121.223 -0.076 0.000 2.322 363 L HA 0.544 5.015 4.340 0.218 0.000 0.281 363 L C -1.175 175.662 176.870 -0.055 0.000 1.014 363 L CA -0.070 54.740 54.840 -0.050 0.000 0.815 363 L CB 1.376 43.236 42.059 -0.330 0.000 1.247 363 L HN 0.707 nan 8.230 nan 0.000 0.421 364 H N 1.592 120.615 119.070 -0.078 0.000 2.797 364 H HA 0.266 4.953 4.556 0.218 0.000 0.372 364 H C -1.362 174.010 175.328 0.073 0.000 1.168 364 H CA -0.939 55.099 56.048 -0.016 0.000 1.163 364 H CB 2.244 32.017 29.762 0.018 0.000 1.778 364 H HN 0.554 nan 8.280 nan 0.000 0.551 365 D N 1.106 121.626 120.400 0.200 0.000 2.308 365 D HA -0.013 4.758 4.640 0.218 0.000 0.251 365 D C 0.934 177.336 176.300 0.169 0.000 1.127 365 D CA -0.412 53.719 54.000 0.218 0.000 0.876 365 D CB 1.102 41.986 40.800 0.141 0.000 1.176 365 D HN 0.272 nan 8.370 nan 0.000 0.446 366 L N 3.469 124.778 121.223 0.143 0.000 2.083 366 L HA -0.078 4.393 4.340 0.218 0.000 0.209 366 L C 1.838 178.733 176.870 0.042 0.000 1.083 366 L CA 1.865 56.747 54.840 0.069 0.000 0.752 366 L CB -0.750 41.327 42.059 0.028 0.000 0.899 366 L HN 0.580 nan 8.230 nan 0.000 0.433 367 T N -1.543 113.036 114.554 0.042 0.000 2.812 367 T HA -0.103 4.378 4.350 0.218 0.000 0.264 367 T C 1.601 176.323 174.700 0.037 0.000 1.042 367 T CA 1.755 63.871 62.100 0.026 0.000 1.140 367 T CB -0.349 68.530 68.868 0.019 0.000 0.870 367 T HN 0.650 nan 8.240 nan 0.000 0.445 368 T N -1.984 112.602 114.554 0.052 0.000 2.990 368 T HA 0.435 4.916 4.350 0.218 0.000 0.249 368 T C 1.871 176.615 174.700 0.073 0.000 1.039 368 T CA 0.852 62.984 62.100 0.053 0.000 1.036 368 T CB 0.149 69.044 68.868 0.045 0.000 0.994 368 T HN 0.479 nan 8.240 nan 0.000 0.489 369 G N 1.714 110.575 108.800 0.101 0.000 2.184 369 G HA2 -0.085 4.005 3.960 0.218 0.000 0.264 369 G HA3 -0.085 4.005 3.960 0.218 0.000 0.264 369 G C 0.363 175.410 174.900 0.245 0.000 0.975 369 G CA 0.033 45.228 45.100 0.158 0.000 0.642 369 G HN 1.240 nan 8.290 nan 0.000 0.536 370 A N -0.065 122.825 122.820 0.117 0.000 2.462 370 A HA 0.629 5.080 4.320 0.218 0.000 0.243 370 A C 0.643 178.117 177.584 -0.183 0.000 1.076 370 A CA 0.252 52.297 52.037 0.013 0.000 0.773 370 A CB 0.537 19.528 19.000 -0.015 0.000 1.010 370 A HN 1.624 nan 8.150 nan 0.000 0.493 371 L N 2.458 123.428 121.223 -0.422 0.000 2.499 371 L HA 0.198 4.669 4.340 0.218 0.000 0.273 371 L C 0.549 177.185 176.870 -0.389 0.000 1.195 371 L CA 0.666 55.063 54.840 -0.738 0.000 0.882 371 L CB 0.072 41.821 42.059 -0.518 0.000 1.133 371 L HN 0.725 nan 8.230 nan 0.000 0.483 372 L N 2.886 123.878 121.223 -0.385 0.000 2.547 372 L HA 0.356 4.827 4.340 0.218 0.000 0.218 372 L C 0.149 176.828 176.870 -0.319 0.000 1.048 372 L CA -0.042 54.630 54.840 -0.279 0.000 0.859 372 L CB -0.025 41.878 42.059 -0.260 0.000 1.128 372 L HN 0.597 nan 8.230 nan 0.000 0.483 373 K N 0.489 120.639 120.400 -0.416 0.000 2.557 373 K HA 0.483 4.934 4.320 0.218 0.000 0.257 373 K C -1.631 174.611 176.600 -0.596 0.000 0.933 373 K CA -0.238 55.746 56.287 -0.504 0.000 0.820 373 K CB 1.611 33.726 32.500 -0.641 0.000 1.330 373 K HN -0.060 nan 8.250 nan 0.000 0.432 374 I N 4.603 124.883 120.570 -0.482 0.000 2.353 374 I HA 0.376 4.677 4.170 0.218 0.000 0.293 374 I C -0.568 175.271 176.117 -0.462 0.000 0.992 374 I CA -0.745 60.311 61.300 -0.406 0.000 1.268 374 I CB 0.689 38.546 38.000 -0.238 0.000 1.387 374 I HN 0.478 nan 8.210 nan 0.000 0.478 375 F N 7.417 127.268 119.950 -0.166 0.000 2.390 375 F HA 0.337 4.995 4.527 0.218 0.000 0.361 375 F C -1.785 173.906 175.800 -0.183 0.000 1.124 375 F CA -2.544 55.350 58.000 -0.177 0.000 1.149 375 F CB 0.126 38.972 39.000 -0.256 0.000 1.160 375 F HN 0.237 nan 8.300 nan 0.000 0.501 376 P HA 0.216 nan 4.420 nan 0.000 0.271 376 P C -0.801 176.403 177.300 -0.160 0.000 1.216 376 P CA 0.130 63.175 63.100 -0.092 0.000 0.771 376 P CB 1.164 32.807 31.700 -0.096 0.000 0.864 377 L N 2.110 123.239 121.223 -0.155 0.000 2.388 377 L HA 0.417 4.888 4.340 0.218 0.000 0.264 377 L C 0.485 177.225 176.870 -0.217 0.000 0.998 377 L CA -1.082 53.592 54.840 -0.276 0.000 0.817 377 L CB 1.936 43.908 42.059 -0.144 0.000 1.338 377 L HN 0.210 nan 8.230 nan 0.000 0.414 378 D N 0.562 120.737 120.400 -0.376 0.000 2.393 378 D HA 0.171 4.942 4.640 0.218 0.000 0.246 378 D C -0.173 176.239 176.300 0.186 0.000 1.275 378 D CA -0.177 53.770 54.000 -0.088 0.000 0.979 378 D CB 1.051 41.822 40.800 -0.048 0.000 1.101 378 D HN 0.256 nan 8.370 nan 0.000 0.505 379 V N -1.737 118.327 119.914 0.249 0.000 2.446 379 V HA 0.653 4.904 4.120 0.218 0.000 0.276 379 V C 0.686 176.935 176.094 0.258 0.000 1.030 379 V CA 0.293 62.740 62.300 0.245 0.000 1.033 379 V CB 0.090 32.014 31.823 0.169 0.000 0.993 379 V HN 0.702 nan 8.190 nan 0.000 0.477 380 G N 3.652 112.555 108.800 0.172 0.000 2.392 380 G HA2 0.496 4.587 3.960 0.218 0.000 0.260 380 G HA3 0.496 4.587 3.960 0.218 0.000 0.260 380 G C -0.923 173.856 174.900 -0.202 0.000 1.226 380 G CA -0.161 44.788 45.100 -0.252 0.000 0.913 380 G HN 0.920 nan 8.290 nan 0.000 0.483 381 S N -0.275 115.154 115.700 -0.451 0.000 2.542 381 S HA 0.680 5.281 4.470 0.218 0.000 0.293 381 S C -0.544 174.019 174.600 -0.060 0.000 1.089 381 S CA -0.573 57.523 58.200 -0.173 0.000 0.961 381 S CB 1.563 64.658 63.200 -0.174 0.000 1.062 381 S HN 0.544 nan 8.310 nan 0.000 0.483 382 I N 3.524 124.186 120.570 0.154 0.000 2.325 382 I HA 0.187 4.488 4.170 0.218 0.000 0.291 382 I C 0.927 177.188 176.117 0.241 0.000 1.019 382 I CA -0.118 61.358 61.300 0.294 0.000 1.302 382 I CB 1.031 39.276 38.000 0.408 0.000 1.401 382 I HN 0.627 nan 8.210 nan 0.000 0.485 383 V N 3.003 123.041 119.914 0.208 0.000 3.346 383 V HA 0.674 4.924 4.120 0.218 0.000 0.309 383 V C 0.441 176.624 176.094 0.148 0.000 1.457 383 V CA -0.005 62.379 62.300 0.139 0.000 1.069 383 V CB 0.404 32.277 31.823 0.083 0.000 0.944 383 V HN 0.753 nan 8.190 nan 0.000 0.449 384 G N -0.526 108.407 108.800 0.222 0.000 2.703 384 G HA2 0.595 4.686 3.960 0.218 0.000 0.294 384 G HA3 0.595 4.686 3.960 0.218 0.000 0.294 384 G C -2.306 172.789 174.900 0.324 0.000 1.451 384 G CA -0.673 44.552 45.100 0.209 0.000 0.869 384 G HN 0.520 nan 8.290 nan 0.000 0.516 385 Y N 0.850 121.203 120.300 0.087 0.000 2.558 385 Y HA 0.688 5.368 4.550 0.218 0.000 0.333 385 Y C -0.709 175.262 175.900 0.120 0.000 1.125 385 Y CA -0.598 57.582 58.100 0.133 0.000 1.039 385 Y CB 2.065 40.480 38.460 -0.075 0.000 1.331 385 Y HN 1.160 nan 8.280 nan 0.000 0.456 386 S N 3.144 118.407 115.700 -0.728 0.000 2.546 386 S HA 0.939 5.540 4.470 0.218 0.000 0.274 386 S C -0.617 173.511 174.600 -0.787 0.000 1.121 386 S CA -0.364 57.499 58.200 -0.560 0.000 0.887 386 S CB 1.691 64.900 63.200 0.016 0.000 1.094 386 S HN 1.962 nan 8.310 nan 0.000 0.474 387 G N 1.330 109.938 108.800 -0.320 0.000 1.968 387 G HA2 0.379 4.470 3.960 0.218 0.000 0.183 387 G HA3 0.379 4.470 3.960 0.218 0.000 0.183 387 G C -1.040 173.987 174.900 0.212 0.000 1.665 387 G CA -0.673 44.433 45.100 0.010 0.000 1.015 387 G HN 0.772 nan 8.290 nan 0.000 0.624 388 Q N 1.050 120.949 119.800 0.165 0.000 2.185 388 Q HA 0.507 4.978 4.340 0.218 0.000 0.225 388 Q C 1.855 177.941 176.000 0.143 0.000 0.983 388 Q CA -0.156 55.746 55.803 0.165 0.000 0.950 388 Q CB 1.905 30.725 28.738 0.136 0.000 1.176 388 Q HN 0.777 nan 8.270 nan 0.000 0.510 389 K N 0.695 121.168 120.400 0.121 0.000 2.074 389 K HA -0.234 4.216 4.320 0.218 0.000 0.209 389 K C 1.796 178.440 176.600 0.073 0.000 1.048 389 K CA 2.224 58.564 56.287 0.089 0.000 0.926 389 K CB -0.052 32.489 32.500 0.069 0.000 0.713 389 K HN 0.535 nan 8.250 nan 0.000 0.444 390 K N -0.281 120.163 120.400 0.073 0.000 2.459 390 K HA 0.027 4.478 4.320 0.218 0.000 0.193 390 K C -0.231 176.401 176.600 0.054 0.000 1.030 390 K CA 0.367 56.685 56.287 0.053 0.000 1.026 390 K CB 0.183 32.710 32.500 0.045 0.000 0.809 390 K HN 0.002 nan 8.250 nan 0.000 0.504 391 D N 2.049 122.494 120.400 0.076 0.000 2.329 391 D HA 0.005 4.776 4.640 0.218 0.000 0.246 391 D C 0.556 176.914 176.300 0.097 0.000 1.111 391 D CA 0.239 54.291 54.000 0.087 0.000 0.941 391 D CB 1.772 42.639 40.800 0.112 0.000 1.169 391 D HN 0.270 nan 8.370 nan 0.000 0.441 392 T N -2.482 112.132 114.554 0.101 0.000 3.182 392 T HA 0.218 4.699 4.350 0.218 0.000 0.277 392 T C 0.215 174.974 174.700 0.099 0.000 1.013 392 T CA -0.492 61.667 62.100 0.098 0.000 0.900 392 T CB -0.013 68.901 68.868 0.076 0.000 1.098 392 T HN 0.571 nan 8.240 nan 0.000 0.543 393 E N 1.018 121.276 120.200 0.096 0.000 2.412 393 E HA 0.606 5.087 4.350 0.218 0.000 0.279 393 E C -1.231 175.365 176.600 -0.006 0.000 0.984 393 E CA -1.429 54.964 56.400 -0.011 0.000 0.788 393 E CB 1.745 31.450 29.700 0.008 0.000 1.277 393 E HN 0.412 nan 8.360 nan 0.000 0.455 394 I N -1.575 118.904 120.570 -0.153 0.000 2.646 394 I HA 0.691 4.992 4.170 0.218 0.000 0.299 394 I C -1.347 174.620 176.117 -0.251 0.000 1.036 394 I CA -1.172 60.077 61.300 -0.084 0.000 1.074 394 I CB 1.330 39.378 38.000 0.079 0.000 1.258 394 I HN 0.394 nan 8.210 nan 0.000 0.430 395 F N 3.739 123.665 119.950 -0.040 0.000 2.522 395 F HA 0.705 5.363 4.527 0.218 0.000 0.324 395 F C -0.635 175.248 175.800 0.139 0.000 1.077 395 F CA -0.541 57.446 58.000 -0.022 0.000 0.944 395 F CB 2.012 40.977 39.000 -0.057 0.000 1.175 395 F HN 0.516 nan 8.300 nan 0.000 0.468 396 Y N -0.581 119.900 120.300 0.302 0.000 2.544 396 Y HA 0.571 5.252 4.550 0.218 0.000 0.342 396 Y C -1.271 174.855 175.900 0.376 0.000 1.062 396 Y CA -1.455 56.856 58.100 0.351 0.000 1.023 396 Y CB 1.231 39.913 38.460 0.370 0.000 1.308 396 Y HN 0.622 nan 8.280 nan 0.000 0.457 397 Q N 3.164 123.250 119.800 0.477 0.000 2.322 397 Q HA 0.518 4.989 4.340 0.218 0.000 0.265 397 Q C -2.114 174.155 176.000 0.449 0.000 0.985 397 Q CA -0.798 55.226 55.803 0.368 0.000 0.849 397 Q CB 1.492 30.393 28.738 0.272 0.000 1.274 397 Q HN 0.774 nan 8.270 nan 0.000 0.449 398 F N 2.405 122.524 119.950 0.281 0.000 2.480 398 F HA 0.643 5.301 4.527 0.219 0.000 0.329 398 F C -0.731 175.153 175.800 0.140 0.000 1.091 398 F CA -0.211 57.946 58.000 0.261 0.000 0.972 398 F CB 2.196 41.430 39.000 0.389 0.000 1.150 398 F HN 0.488 nan 8.300 nan 0.000 0.467 399 T N 3.060 117.187 114.554 -0.711 0.000 2.883 399 T HA 0.757 5.238 4.350 0.218 0.000 0.296 399 T C -1.253 172.931 174.700 -0.859 0.000 1.117 399 T CA -0.185 61.593 62.100 -0.536 0.000 1.006 399 T CB 1.258 70.008 68.868 -0.196 0.000 1.191 399 T HN 0.958 nan 8.240 nan 0.000 0.508 400 S N 1.083 116.531 115.700 -0.420 0.000 2.656 400 S HA 0.573 5.174 4.470 0.218 0.000 0.273 400 S C 0.105 174.625 174.600 -0.135 0.000 1.168 400 S CA -0.724 57.252 58.200 -0.373 0.000 0.817 400 S CB 0.514 63.638 63.200 -0.127 0.000 1.146 400 S HN 0.435 nan 8.310 nan 0.000 0.475 401 F N 0.366 120.273 119.950 -0.071 0.000 2.216 401 F HA 0.221 4.879 4.527 0.218 0.000 0.300 401 F C 1.727 177.546 175.800 0.031 0.000 1.085 401 F CA 1.087 59.055 58.000 -0.054 0.000 1.326 401 F CB -0.494 38.431 39.000 -0.126 0.000 1.027 401 F HN 0.393 nan 8.300 nan 0.000 0.497 402 L N -2.262 119.092 121.223 0.218 0.000 2.731 402 L HA 0.229 4.700 4.340 0.218 0.000 0.240 402 L C 0.078 177.014 176.870 0.110 0.000 1.120 402 L CA 0.118 55.025 54.840 0.110 0.000 0.913 402 L CB 0.089 42.153 42.059 0.007 0.000 1.213 402 L HN -0.207 nan 8.230 nan 0.000 0.515 403 S N 0.175 115.881 115.700 0.011 0.000 2.541 403 S HA 0.509 5.110 4.470 0.218 0.000 0.280 403 S C -2.528 171.657 174.600 -0.691 0.000 1.112 403 S CA -0.976 57.044 58.200 -0.300 0.000 0.925 403 S CB 2.473 65.616 63.200 -0.095 0.000 1.067 403 S HN -0.149 nan 8.310 nan 0.000 0.479 404 P HA 0.173 nan 4.420 nan 0.000 0.274 404 P C 0.269 177.402 177.300 -0.278 0.000 1.260 404 P CA -0.232 62.312 63.100 -0.926 0.000 0.793 404 P CB 0.044 31.237 31.700 -0.845 0.000 1.048 405 G N 0.476 109.236 108.800 -0.067 0.000 2.391 405 G HA2 0.272 4.363 3.960 0.218 0.000 0.234 405 G HA3 0.272 4.363 3.960 0.218 0.000 0.234 405 G C -0.321 174.606 174.900 0.045 0.000 1.284 405 G CA -0.079 45.048 45.100 0.046 0.000 0.873 405 G HN 0.560 nan 8.290 nan 0.000 0.549 406 I N 2.267 122.875 120.570 0.064 0.000 2.647 406 I HA 0.526 4.827 4.170 0.218 0.000 0.295 406 I C -0.814 175.228 176.117 -0.125 0.000 1.078 406 I CA -1.158 60.096 61.300 -0.077 0.000 1.048 406 I CB 2.042 39.932 38.000 -0.185 0.000 1.239 406 I HN 0.340 nan 8.210 nan 0.000 0.421 407 I N 7.591 128.058 120.570 -0.172 0.000 2.354 407 I HA 0.308 4.609 4.170 0.218 0.000 0.292 407 I C -1.105 174.852 176.117 -0.267 0.000 0.989 407 I CA -0.574 60.681 61.300 -0.075 0.000 1.188 407 I CB 1.402 39.483 38.000 0.135 0.000 1.342 407 I HN 0.412 nan 8.210 nan 0.000 0.457 408 Y N 4.391 124.565 120.300 -0.210 0.000 2.496 408 Y HA 0.489 5.170 4.550 0.218 0.000 0.331 408 Y C 0.123 175.764 175.900 -0.431 0.000 1.140 408 Y CA -0.513 57.335 58.100 -0.420 0.000 1.166 408 Y CB 1.261 39.147 38.460 -0.957 0.000 1.249 408 Y HN 0.469 nan 8.280 nan 0.000 0.479 409 H N 0.993 119.894 119.070 -0.282 0.000 2.806 409 H HA 0.563 5.250 4.556 0.218 0.000 0.367 409 H C -1.737 173.416 175.328 -0.292 0.000 1.136 409 H CA -0.721 54.999 56.048 -0.547 0.000 1.178 409 H CB 2.195 31.539 29.762 -0.697 0.000 1.718 409 H HN 0.807 nan 8.280 nan 0.000 0.540 410 C N 4.875 123.661 119.300 -0.857 0.000 2.516 410 C HA 0.169 4.760 4.460 0.218 0.000 0.338 410 C C -0.732 173.892 174.990 -0.609 0.000 1.132 410 C CA -0.696 58.019 59.018 -0.507 0.000 1.310 410 C CB 0.560 28.230 27.740 -0.118 0.000 1.898 410 C HN 0.885 nan 8.230 nan 0.000 0.452 411 D N 4.355 124.503 120.400 -0.420 0.000 2.352 411 D HA 0.196 4.967 4.640 0.218 0.000 0.245 411 D C 0.766 177.049 176.300 -0.029 0.000 1.224 411 D CA 0.021 53.906 54.000 -0.191 0.000 0.879 411 D CB 0.668 41.435 40.800 -0.056 0.000 1.057 411 D HN 0.688 nan 8.370 nan 0.000 0.491 412 L N 3.093 124.342 121.223 0.043 0.000 2.591 412 L HA 0.009 4.480 4.340 0.218 0.000 0.228 412 L C 2.124 179.122 176.870 0.214 0.000 1.133 412 L CA 0.459 55.413 54.840 0.190 0.000 0.880 412 L CB -0.229 42.020 42.059 0.315 0.000 1.033 412 L HN 0.470 nan 8.230 nan 0.000 0.450 413 T N -4.101 110.522 114.554 0.114 0.000 3.088 413 T HA 0.031 4.512 4.350 0.218 0.000 0.259 413 T C 0.985 175.732 174.700 0.078 0.000 1.122 413 T CA 0.069 62.220 62.100 0.084 0.000 1.095 413 T CB 0.066 68.968 68.868 0.055 0.000 0.930 413 T HN -0.056 nan 8.240 nan 0.000 0.508 414 K N 1.659 122.107 120.400 0.079 0.000 2.144 414 K HA 0.326 4.777 4.320 0.218 0.000 0.270 414 K C 0.993 177.631 176.600 0.063 0.000 1.005 414 K CA -0.246 56.074 56.287 0.056 0.000 0.932 414 K CB 1.404 33.928 32.500 0.039 0.000 1.021 414 K HN 0.320 nan 8.250 nan 0.000 0.462 415 E N 1.113 121.339 120.200 0.043 0.000 2.051 415 E HA -0.191 4.290 4.350 0.218 0.000 0.192 415 E C 0.165 176.779 176.600 0.023 0.000 0.991 415 E CA 1.199 57.621 56.400 0.037 0.000 0.799 415 E CB 0.190 29.903 29.700 0.022 0.000 0.748 415 E HN 0.491 nan 8.360 nan 0.000 0.449 416 E N 1.385 121.593 120.200 0.014 0.000 2.046 416 E HA 0.149 4.630 4.350 0.218 0.000 0.279 416 E C -0.908 175.695 176.600 0.005 0.000 0.989 416 E CA -0.283 56.117 56.400 0.000 0.000 0.798 416 E CB 0.392 30.090 29.700 -0.002 0.000 1.086 416 E HN 0.073 nan 8.360 nan 0.000 0.399 417 L N 4.627 125.846 121.223 -0.006 0.000 2.410 417 L HA 0.175 4.646 4.340 0.218 0.000 0.273 417 L C 0.168 177.048 176.870 0.016 0.000 1.144 417 L CA 0.452 55.297 54.840 0.008 0.000 0.863 417 L CB 0.528 42.575 42.059 -0.019 0.000 1.140 417 L HN 0.578 nan 8.230 nan 0.000 0.463 418 E N 5.123 125.344 120.200 0.035 0.000 2.437 418 E HA 0.275 4.756 4.350 0.218 0.000 0.238 418 E C -2.413 174.221 176.600 0.056 0.000 0.969 418 E CA -1.885 54.537 56.400 0.036 0.000 0.759 418 E CB 1.355 31.068 29.700 0.021 0.000 1.283 418 E HN 0.325 nan 8.360 nan 0.000 0.416 419 P HA 0.140 nan 4.420 nan 0.000 0.271 419 P C -0.663 176.691 177.300 0.091 0.000 1.226 419 P CA -0.046 63.124 63.100 0.117 0.000 0.765 419 P CB 0.728 32.568 31.700 0.232 0.000 0.835 420 R N 1.515 122.083 120.500 0.112 0.000 2.795 420 R HA 0.491 4.962 4.340 0.218 0.000 0.275 420 R C -0.780 175.658 176.300 0.229 0.000 0.981 420 R CA -1.293 54.897 56.100 0.150 0.000 0.917 420 R CB 1.784 32.144 30.300 0.100 0.000 1.202 420 R HN 0.154 nan 8.270 nan 0.000 0.469 421 V N 3.204 123.217 119.914 0.166 0.000 2.540 421 V HA -0.062 4.189 4.120 0.218 0.000 0.297 421 V C 0.397 176.483 176.094 -0.013 0.000 1.024 421 V CA 0.914 63.204 62.300 -0.017 0.000 1.105 421 V CB 0.274 32.045 31.823 -0.086 0.000 0.938 421 V HN 0.691 nan 8.190 nan 0.000 0.482 422 F N 4.326 124.154 119.950 -0.203 0.000 2.490 422 F HA 0.424 5.082 4.527 0.218 0.000 0.280 422 F C 1.098 176.736 175.800 -0.270 0.000 1.030 422 F CA 0.100 57.978 58.000 -0.202 0.000 1.367 422 F CB 0.471 39.398 39.000 -0.121 0.000 1.131 422 F HN 0.441 nan 8.300 nan 0.000 0.632 423 R N 1.277 121.665 120.500 -0.187 0.000 2.533 423 R HA 0.356 4.827 4.340 0.218 0.000 0.288 423 R C -1.794 174.384 176.300 -0.204 0.000 1.039 423 R CA -0.414 55.503 56.100 -0.304 0.000 0.909 423 R CB 1.295 31.393 30.300 -0.337 0.000 1.195 423 R HN 0.243 nan 8.270 nan 0.000 0.438 424 E N 3.661 123.746 120.200 -0.192 0.000 2.293 424 E HA 0.595 5.076 4.350 0.218 0.000 0.270 424 E C -1.142 175.410 176.600 -0.079 0.000 0.879 424 E CA -1.017 55.304 56.400 -0.132 0.000 0.756 424 E CB 1.907 31.521 29.700 -0.144 0.000 1.208 424 E HN 0.443 nan 8.360 nan 0.000 0.428 431 D N 4.666 125.152 120.400 0.142 0.000 2.412 431 D HA 0.645 5.416 4.640 0.218 0.000 0.224 431 D C 1.137 177.566 176.300 0.215 0.000 1.093 431 D CA -0.085 53.989 54.000 0.123 0.000 0.850 431 D CB 1.943 42.790 40.800 0.078 0.000 1.046 431 D HN 0.631 nan 8.370 nan 0.000 0.507 432 A N 2.856 125.763 122.820 0.145 0.000 1.986 432 A HA -0.184 4.267 4.320 0.218 0.000 0.220 432 A C 2.052 179.763 177.584 0.211 0.000 1.171 432 A CA 1.709 53.841 52.037 0.158 0.000 0.640 432 A CB -0.357 18.686 19.000 0.072 0.000 0.811 432 A HN 0.558 nan 8.150 nan 0.000 0.451 433 S N 0.327 116.109 115.700 0.136 0.000 2.469 433 S HA -0.103 4.498 4.470 0.218 0.000 0.238 433 S C 1.009 175.652 174.600 0.073 0.000 0.998 433 S CA 1.160 59.415 58.200 0.091 0.000 0.957 433 S CB -0.290 62.941 63.200 0.052 0.000 0.764 433 S HN 0.615 nan 8.310 nan 0.000 0.514 434 D N 0.041 120.488 120.400 0.078 0.000 2.347 434 D HA 0.107 4.878 4.640 0.218 0.000 0.215 434 D C -0.181 175.990 176.300 -0.215 0.000 0.976 434 D CA 0.582 54.520 54.000 -0.102 0.000 0.884 434 D CB 0.071 40.732 40.800 -0.231 0.000 0.915 434 D HN 0.454 nan 8.370 nan 0.000 0.526 435 Y N 0.381 120.662 120.300 -0.033 0.000 2.509 435 Y HA 0.351 5.032 4.550 0.218 0.000 0.341 435 Y C 0.425 176.276 175.900 -0.082 0.000 1.038 435 Y CA -1.231 56.832 58.100 -0.062 0.000 1.089 435 Y CB 1.377 39.808 38.460 -0.048 0.000 1.241 435 Y HN -0.270 nan 8.280 nan 0.000 0.468 436 Q N 0.188 119.970 119.800 -0.030 0.000 2.365 436 Q HA 0.748 5.219 4.340 0.218 0.000 0.269 436 Q C -1.477 174.435 176.000 -0.147 0.000 1.061 436 Q CA -1.086 54.657 55.803 -0.100 0.000 0.816 436 Q CB 2.311 30.959 28.738 -0.149 0.000 1.325 436 Q HN 0.533 nan 8.270 nan 0.000 0.446 437 T N 1.536 116.079 114.554 -0.017 0.000 2.841 437 T HA 0.611 5.092 4.350 0.218 0.000 0.283 437 T C -0.548 174.214 174.700 0.104 0.000 1.000 437 T CA -0.641 61.482 62.100 0.038 0.000 0.977 437 T CB 1.523 70.473 68.868 0.136 0.000 0.979 437 T HN 0.599 nan 8.240 nan 0.000 0.446 438 V N 1.176 121.178 119.914 0.145 0.000 3.078 438 V HA 0.748 4.999 4.120 0.218 0.000 0.311 438 V C -1.150 175.084 176.094 0.232 0.000 1.138 438 V CA -1.136 61.276 62.300 0.187 0.000 1.007 438 V CB 2.111 34.044 31.823 0.184 0.000 1.045 438 V HN 0.864 nan 8.190 nan 0.000 0.432 439 Q N 2.185 122.086 119.800 0.169 0.000 2.331 439 Q HA 0.746 5.217 4.340 0.218 0.000 0.267 439 Q C -1.166 174.740 176.000 -0.156 0.000 1.006 439 Q CA -0.743 55.034 55.803 -0.043 0.000 0.818 439 Q CB 1.907 30.596 28.738 -0.081 0.000 1.276 439 Q HN 0.967 nan 8.270 nan 0.000 0.450 440 I N -0.433 119.944 120.570 -0.321 0.000 3.067 440 I HA 0.691 4.992 4.170 0.218 0.000 0.312 440 I C -1.491 174.251 176.117 -0.625 0.000 1.073 440 I CA -0.817 60.327 61.300 -0.260 0.000 1.016 440 I CB 1.531 39.494 38.000 -0.062 0.000 1.227 440 I HN 0.416 nan 8.210 nan 0.000 0.456 441 F N 2.899 122.813 119.950 -0.059 0.000 2.507 441 F HA 0.611 5.269 4.527 0.219 0.000 0.328 441 F C -0.824 174.929 175.800 -0.077 0.000 1.136 441 F CA -0.498 57.436 58.000 -0.109 0.000 0.930 441 F CB 1.670 40.607 39.000 -0.104 0.000 1.166 441 F HN 0.538 nan 8.300 nan 0.000 0.436 442 Y N 2.063 122.342 120.300 -0.035 0.000 2.429 442 Y HA 0.807 5.488 4.550 0.218 0.000 0.342 442 Y C -3.132 172.806 175.900 0.063 0.000 1.004 442 Y CA -3.904 54.178 58.100 -0.031 0.000 1.075 442 Y CB 1.178 39.506 38.460 -0.221 0.000 1.214 442 Y HN 0.259 nan 8.280 nan 0.000 0.455 443 P HA 0.080 nan 4.420 nan 0.000 0.276 443 P C -0.212 177.188 177.300 0.166 0.000 1.235 443 P CA 0.004 63.158 63.100 0.090 0.000 0.772 443 P CB 1.912 33.679 31.700 0.110 0.000 0.871 444 S N 1.958 117.694 115.700 0.059 0.000 2.652 444 S HA 0.110 4.711 4.470 0.218 0.000 0.267 444 S C 1.571 176.214 174.600 0.072 0.000 1.201 444 S CA -0.512 57.751 58.200 0.104 0.000 0.996 444 S CB 0.305 63.517 63.200 0.020 0.000 1.054 444 S HN 0.489 nan 8.310 nan 0.000 0.561 445 K N 0.404 120.839 120.400 0.059 0.000 2.074 445 K HA -0.193 4.258 4.320 0.218 0.000 0.209 445 K C 0.966 177.574 176.600 0.015 0.000 1.048 445 K CA 2.281 58.590 56.287 0.038 0.000 0.926 445 K CB -0.448 32.069 32.500 0.028 0.000 0.713 445 K HN 0.749 nan 8.250 nan 0.000 0.444 446 D N -1.856 118.539 120.400 -0.009 0.000 2.328 446 D HA 0.063 4.834 4.640 0.218 0.000 0.226 446 D C 1.024 177.313 176.300 -0.018 0.000 1.066 446 D CA 0.762 54.749 54.000 -0.022 0.000 0.861 446 D CB 0.440 41.211 40.800 -0.049 0.000 0.912 446 D HN 0.470 nan 8.370 nan 0.000 0.521 447 G N -0.556 108.242 108.800 -0.004 0.000 2.213 447 G HA2 -0.268 3.822 3.960 0.218 0.000 0.236 447 G HA3 -0.268 3.822 3.960 0.218 0.000 0.236 447 G C 0.485 175.377 174.900 -0.013 0.000 0.991 447 G CA 0.180 45.280 45.100 -0.000 0.000 0.629 447 G HN 0.451 nan 8.290 nan 0.000 0.517 448 T N 3.430 117.965 114.554 -0.031 0.000 2.902 448 T HA 0.394 4.875 4.350 0.218 0.000 0.301 448 T C 0.435 175.112 174.700 -0.037 0.000 1.012 448 T CA 0.249 62.330 62.100 -0.032 0.000 1.151 448 T CB 0.972 69.804 68.868 -0.061 0.000 0.946 448 T HN 0.185 nan 8.240 nan 0.000 0.542 449 K N 3.703 124.090 120.400 -0.023 0.000 2.297 449 K HA 0.316 4.767 4.320 0.218 0.000 0.286 449 K C -0.126 176.477 176.600 0.006 0.000 1.053 449 K CA -0.420 55.840 56.287 -0.045 0.000 0.940 449 K CB 0.720 33.194 32.500 -0.044 0.000 1.019 449 K HN 0.426 nan 8.250 nan 0.000 0.475 450 I N 5.237 125.656 120.570 -0.251 0.000 2.404 450 I HA 0.309 4.610 4.170 0.218 0.000 0.293 450 I C -2.295 173.676 176.117 -0.243 0.000 0.992 450 I CA -3.197 57.977 61.300 -0.210 0.000 1.149 450 I CB 1.254 38.863 38.000 -0.651 0.000 1.315 450 I HN 0.173 nan 8.210 nan 0.000 0.446 451 P HA 0.408 nan 4.420 nan 0.000 0.275 451 P C -0.755 176.391 177.300 -0.257 0.000 1.228 451 P CA -0.516 62.343 63.100 -0.402 0.000 0.786 451 P CB 0.962 32.459 31.700 -0.338 0.000 0.927 452 M N 2.493 121.857 119.600 -0.393 0.000 2.324 452 M HA 0.491 5.102 4.480 0.218 0.000 0.288 452 M C -1.787 174.333 176.300 -0.300 0.000 1.097 452 M CA -0.621 54.563 55.300 -0.194 0.000 0.928 452 M CB 1.184 33.765 32.600 -0.031 0.000 1.648 452 M HN -0.008 nan 8.290 nan 0.000 0.460 453 F N 4.995 124.956 119.950 0.017 0.000 2.385 453 F HA 0.641 5.299 4.527 0.218 0.000 0.336 453 F C -0.199 175.560 175.800 -0.069 0.000 1.100 453 F CA -0.323 57.686 58.000 0.015 0.000 1.116 453 F CB 1.019 40.109 39.000 0.151 0.000 1.166 453 F HN 0.370 nan 8.300 nan 0.000 0.511 454 I N 3.072 123.712 120.570 0.116 0.000 2.533 454 I HA 0.490 4.791 4.170 0.218 0.000 0.290 454 I C -1.274 174.833 176.117 -0.016 0.000 1.056 454 I CA -0.898 60.406 61.300 0.008 0.000 1.057 454 I CB 2.136 40.099 38.000 -0.062 0.000 1.240 454 I HN 0.136 nan 8.210 nan 0.000 0.423 455 V N 5.402 125.282 119.914 -0.056 0.000 2.588 455 V HA 0.584 4.835 4.120 0.218 0.000 0.304 455 V C -0.885 175.253 176.094 0.074 0.000 1.042 455 V CA -0.470 61.775 62.300 -0.092 0.000 0.877 455 V CB 1.753 33.438 31.823 -0.231 0.000 0.996 455 V HN 0.981 nan 8.190 nan 0.000 0.425 456 H N 1.541 120.672 119.070 0.102 0.000 2.948 456 H HA 0.584 5.271 4.556 0.218 0.000 0.315 456 H C -0.639 174.704 175.328 0.026 0.000 1.360 456 H CA -1.200 54.888 56.048 0.065 0.000 1.125 456 H CB 1.119 30.901 29.762 0.034 0.000 1.844 456 H HN 0.469 nan 8.280 nan 0.000 0.529 457 K N 1.347 121.792 120.400 0.076 0.000 2.448 457 K HA 0.074 4.525 4.320 0.218 0.000 0.278 457 K C -0.477 176.168 176.600 0.074 0.000 1.009 457 K CA -0.358 55.864 56.287 -0.109 0.000 0.995 457 K CB 0.448 32.836 32.500 -0.188 0.000 0.917 457 K HN 0.565 nan 8.250 nan 0.000 0.481 458 K N 1.872 122.250 120.400 -0.037 0.000 2.448 458 K HA -0.001 4.450 4.320 0.218 0.000 0.278 458 K C 0.715 177.333 176.600 0.031 0.000 1.009 458 K CA 1.026 57.330 56.287 0.027 0.000 0.995 458 K CB 0.474 32.967 32.500 -0.011 0.000 0.917 458 K HN 0.962 nan 8.250 nan 0.000 0.481 459 G N 2.430 111.271 108.800 0.068 0.000 2.157 459 G HA2 -0.256 3.835 3.960 0.218 0.000 0.248 459 G HA3 -0.256 3.835 3.960 0.218 0.000 0.248 459 G C 0.305 175.201 174.900 -0.008 0.000 0.979 459 G CA 0.279 45.393 45.100 0.023 0.000 0.650 459 G HN 0.732 nan 8.290 nan 0.000 0.529 460 I N -1.611 118.938 120.570 -0.036 0.000 2.938 460 I HA 0.509 4.810 4.170 0.218 0.000 0.285 460 I C 0.503 176.578 176.117 -0.069 0.000 1.182 460 I CA -0.369 60.872 61.300 -0.098 0.000 1.388 460 I CB 0.460 38.264 38.000 -0.326 0.000 1.390 460 I HN -0.043 nan 8.210 nan 0.000 0.600 461 K N 5.118 125.533 120.400 0.025 0.000 2.205 461 K HA 0.405 4.856 4.320 0.218 0.000 0.279 461 K C -0.615 176.012 176.600 0.044 0.000 1.027 461 K CA -0.513 55.782 56.287 0.014 0.000 0.932 461 K CB 1.428 33.936 32.500 0.012 0.000 1.032 461 K HN 0.578 nan 8.250 nan 0.000 0.466 462 L N 4.434 125.599 121.223 -0.097 0.000 2.480 462 L HA 0.040 4.511 4.340 0.218 0.000 0.243 462 L C 0.291 177.086 176.870 -0.124 0.000 1.315 462 L CA -0.077 54.654 54.840 -0.181 0.000 1.231 462 L CB -0.602 41.237 42.059 -0.367 0.000 1.444 462 L HN 0.683 nan 8.230 nan 0.000 0.409 463 D N -0.866 119.485 120.400 -0.083 0.000 2.402 463 D HA 0.114 4.885 4.640 0.218 0.000 0.216 463 D C 1.315 177.541 176.300 -0.123 0.000 1.128 463 D CA 0.191 54.128 54.000 -0.105 0.000 0.833 463 D CB 0.686 41.423 40.800 -0.105 0.000 0.971 463 D HN 0.346 nan 8.370 nan 0.000 0.503 464 G N 0.683 109.419 108.800 -0.107 0.000 2.162 464 G HA2 -0.370 3.721 3.960 0.218 0.000 0.260 464 G HA3 -0.370 3.721 3.960 0.218 0.000 0.260 464 G C 1.122 175.941 174.900 -0.133 0.000 0.976 464 G CA 0.826 45.879 45.100 -0.079 0.000 0.655 464 G HN 0.721 nan 8.290 nan 0.000 0.533 465 S N -0.286 115.215 115.700 -0.331 0.000 2.558 465 S HA 0.196 4.797 4.470 0.218 0.000 0.217 465 S C 0.793 175.179 174.600 -0.357 0.000 0.975 465 S CA 0.215 58.196 58.200 -0.365 0.000 0.912 465 S CB -0.009 62.935 63.200 -0.426 0.000 0.776 465 S HN 0.617 nan 8.310 nan 0.000 0.526 466 H N 2.992 122.069 119.070 0.012 0.000 2.467 466 H HA 0.449 5.135 4.556 0.218 0.000 0.331 466 H C -2.785 172.592 175.328 0.082 0.000 1.120 466 H CA -2.253 53.809 56.048 0.023 0.000 1.270 466 H CB 0.688 30.459 29.762 0.015 0.000 1.466 466 H HN 0.242 nan 8.280 nan 0.000 0.504 467 P HA 0.246 nan 4.420 nan 0.000 0.275 467 P C -0.832 176.721 177.300 0.422 0.000 1.228 467 P CA -0.336 62.942 63.100 0.298 0.000 0.786 467 P CB 0.995 32.888 31.700 0.322 0.000 0.927 468 A N 2.806 125.918 122.820 0.486 0.000 2.413 468 A HA 0.717 5.168 4.320 0.218 0.000 0.307 468 A C -1.697 176.205 177.584 0.531 0.000 1.087 468 A CA -0.618 51.724 52.037 0.508 0.000 0.750 468 A CB 1.136 20.322 19.000 0.310 0.000 1.296 468 A HN 0.484 nan 8.150 nan 0.000 0.423 469 F N 2.292 122.438 119.950 0.327 0.000 2.500 469 F HA 0.590 5.247 4.527 0.218 0.000 0.349 469 F C -1.122 174.779 175.800 0.168 0.000 1.127 469 F CA -0.841 57.232 58.000 0.121 0.000 0.998 469 F CB 1.488 40.423 39.000 -0.107 0.000 1.237 469 F HN 0.490 nan 8.300 nan 0.000 0.439 470 L N 8.223 129.404 121.223 -0.069 0.000 2.305 470 L HA 0.486 4.957 4.340 0.218 0.000 0.284 470 L C -1.991 174.929 176.870 0.083 0.000 1.013 470 L CA -0.668 54.190 54.840 0.029 0.000 0.819 470 L CB 0.916 42.925 42.059 -0.083 0.000 1.227 470 L HN 0.602 nan 8.230 nan 0.000 0.417 471 Y N 4.241 124.631 120.300 0.150 0.000 2.409 471 Y HA 0.837 5.518 4.550 0.218 0.000 0.339 471 Y C 0.062 176.170 175.900 0.346 0.000 1.033 471 Y CA -0.078 58.135 58.100 0.189 0.000 1.094 471 Y CB 1.971 40.565 38.460 0.223 0.000 1.210 471 Y HN 0.761 nan 8.280 nan 0.000 0.456 472 G N 3.289 111.756 108.800 -0.555 0.000 2.692 472 G HA2 0.304 4.395 3.960 0.218 0.000 0.291 472 G HA3 0.304 4.395 3.960 0.218 0.000 0.291 472 G C -2.008 172.500 174.900 -0.653 0.000 1.423 472 G CA -0.454 44.368 45.100 -0.463 0.000 0.843 472 G HN 0.660 nan 8.290 nan 0.000 0.486 473 Y N 0.202 120.262 120.300 -0.400 0.000 3.224 473 Y HA 0.476 5.157 4.550 0.218 0.000 0.184 473 Y C 1.483 177.270 175.900 -0.188 0.000 0.891 473 Y CA 1.496 59.434 58.100 -0.271 0.000 1.736 473 Y CB 0.568 38.973 38.460 -0.092 0.000 1.411 473 Y HN 1.671 nan 8.280 nan 0.000 0.402 474 G N 0.995 109.798 108.800 0.004 0.000 2.643 474 G HA2 0.353 4.444 3.960 0.218 0.000 0.280 474 G HA3 0.353 4.444 3.960 0.218 0.000 0.280 474 G C -0.061 174.723 174.900 -0.193 0.000 1.120 474 G CA 0.379 45.417 45.100 -0.103 0.000 1.165 474 G HN 1.361 nan 8.290 nan 0.000 0.540 475 G N -1.252 107.557 108.800 0.015 0.000 2.325 475 G HA2 0.629 4.720 3.960 0.218 0.000 0.297 475 G HA3 0.629 4.720 3.960 0.218 0.000 0.297 475 G C -0.000 175.025 174.900 0.209 0.000 1.448 475 G CA 0.198 45.263 45.100 -0.057 0.000 0.838 475 G HN 1.469 nan 8.290 nan 0.000 0.579 476 F N -0.374 119.577 119.950 0.002 0.000 3.034 476 F HA -0.251 4.406 4.527 0.218 0.000 0.286 476 F C 1.349 176.984 175.800 -0.275 0.000 0.804 476 F CA 1.244 59.174 58.000 -0.115 0.000 1.161 476 F CB -1.423 37.564 39.000 -0.023 0.000 1.317 476 F HN 1.019 nan 8.300 nan 0.000 0.453 477 N N -0.082 118.396 118.700 -0.371 0.000 2.741 477 N HA -0.237 4.633 4.740 0.218 0.000 0.251 477 N C -0.231 175.260 175.510 -0.032 0.000 1.112 477 N CA 1.197 54.084 53.050 -0.272 0.000 0.750 477 N CB -0.868 37.384 38.487 -0.391 0.000 1.119 477 N HN 0.586 nan 8.380 nan 0.000 0.561 478 I N 0.553 121.164 120.570 0.067 0.000 2.371 478 I HA 0.144 4.445 4.170 0.218 0.000 0.290 478 I C 0.327 176.491 176.117 0.078 0.000 1.028 478 I CA -0.330 60.989 61.300 0.032 0.000 1.345 478 I CB 1.287 39.239 38.000 -0.081 0.000 1.407 478 I HN 0.039 nan 8.210 nan 0.000 0.501 479 S N 6.823 122.548 115.700 0.043 0.000 2.480 479 S HA 0.489 5.090 4.470 0.218 0.000 0.286 479 S C -0.067 174.583 174.600 0.083 0.000 1.180 479 S CA -0.562 57.679 58.200 0.068 0.000 1.075 479 S CB 1.176 64.383 63.200 0.012 0.000 0.996 479 S HN 0.282 nan 8.310 nan 0.000 0.487 480 I N 4.533 125.197 120.570 0.156 0.000 2.276 480 I HA 0.207 4.508 4.170 0.218 0.000 0.290 480 I C 0.964 177.225 176.117 0.241 0.000 1.109 480 I CA -0.248 61.179 61.300 0.211 0.000 1.229 480 I CB -0.643 37.558 38.000 0.336 0.000 1.452 480 I HN 0.609 nan 8.210 nan 0.000 0.497 481 T N 3.825 118.458 114.554 0.132 0.000 2.952 481 T HA 0.649 5.130 4.350 0.218 0.000 0.286 481 T C -2.699 171.917 174.700 -0.141 0.000 1.024 481 T CA -2.194 59.948 62.100 0.071 0.000 1.029 481 T CB 1.621 70.497 68.868 0.013 0.000 1.094 481 T HN 0.134 nan 8.240 nan 0.000 0.515 482 P HA 0.406 nan 4.420 nan 0.000 0.268 482 P C -0.366 176.535 177.300 -0.665 0.000 1.204 482 P CA 0.190 62.590 63.100 -1.166 0.000 0.768 482 P CB -0.093 30.557 31.700 -1.750 0.000 0.842 483 N N 1.282 119.703 118.700 -0.465 0.000 2.329 483 N HA 0.354 5.225 4.740 0.218 0.000 0.282 483 N C -1.764 173.754 175.510 0.013 0.000 1.198 483 N CA -0.716 52.234 53.050 -0.166 0.000 0.790 483 N CB 0.877 39.329 38.487 -0.059 0.000 1.579 483 N HN 0.398 nan 8.380 nan 0.000 0.475 484 Y N 1.484 121.747 120.300 -0.061 0.000 2.393 484 Y HA 0.533 5.214 4.550 0.219 0.000 0.338 484 Y C 0.583 176.527 175.900 0.073 0.000 1.029 484 Y CA -0.029 58.077 58.100 0.010 0.000 1.239 484 Y CB 0.857 39.317 38.460 -0.001 0.000 1.170 484 Y HN 0.611 nan 8.280 nan 0.000 0.515 485 S N 5.772 121.262 115.700 -0.350 0.000 2.733 485 S HA 0.335 4.936 4.470 0.218 0.000 0.307 485 S C 0.321 174.668 174.600 -0.421 0.000 1.127 485 S CA -0.740 57.308 58.200 -0.252 0.000 1.097 485 S CB 0.570 63.713 63.200 -0.096 0.000 1.003 485 S HN 0.642 nan 8.310 nan 0.000 0.477 486 V N 4.914 124.618 119.914 -0.349 0.000 2.343 486 V HA -0.148 4.103 4.120 0.218 0.000 0.247 486 V C 2.727 178.754 176.094 -0.112 0.000 1.051 486 V CA 2.496 64.666 62.300 -0.216 0.000 1.036 486 V CB -0.956 30.926 31.823 0.098 0.000 0.654 486 V HN 0.982 nan 8.190 nan 0.000 0.451 487 S N 0.597 116.274 115.700 -0.040 0.000 2.368 487 S HA -0.255 4.346 4.470 0.218 0.000 0.225 487 S C 2.056 176.571 174.600 -0.141 0.000 1.030 487 S CA 1.473 59.681 58.200 0.013 0.000 0.999 487 S CB -0.511 62.782 63.200 0.154 0.000 0.844 487 S HN 0.590 nan 8.310 nan 0.000 0.459 488 R N 0.906 121.322 120.500 -0.141 0.000 2.092 488 R HA 0.182 4.653 4.340 0.218 0.000 0.231 488 R C 2.410 178.661 176.300 -0.083 0.000 1.119 488 R CA 1.328 57.331 56.100 -0.163 0.000 0.970 488 R CB -0.646 29.589 30.300 -0.109 0.000 0.864 488 R HN 0.418 nan 8.270 nan 0.000 0.440 489 L N 0.477 121.627 121.223 -0.122 0.000 2.131 489 L HA -0.154 4.317 4.340 0.218 0.000 0.210 489 L C 2.298 179.160 176.870 -0.014 0.000 1.092 489 L CA 1.095 55.887 54.840 -0.080 0.000 0.759 489 L CB -0.373 41.566 42.059 -0.200 0.000 0.903 489 L HN 0.180 nan 8.230 nan 0.000 0.435 490 I N -0.849 119.686 120.570 -0.057 0.000 2.286 490 I HA -0.327 3.974 4.170 0.218 0.000 0.248 490 I C 2.479 178.589 176.117 -0.011 0.000 1.115 490 I CA 1.313 62.595 61.300 -0.030 0.000 1.392 490 I CB -0.296 37.587 38.000 -0.194 0.000 1.065 490 I HN 0.164 nan 8.210 nan 0.000 0.418 491 F N 1.322 121.136 119.950 -0.227 0.000 2.126 491 F HA -0.202 4.456 4.527 0.219 0.000 0.299 491 F C 2.270 178.034 175.800 -0.060 0.000 1.096 491 F CA 1.547 59.441 58.000 -0.176 0.000 1.255 491 F CB -0.417 38.393 39.000 -0.315 0.000 0.997 491 F HN -0.221 nan 8.300 nan 0.000 0.479 492 V N 0.747 120.613 119.914 -0.079 0.000 2.237 492 V HA -0.284 3.967 4.120 0.218 0.000 0.245 492 V C 2.535 178.493 176.094 -0.228 0.000 1.046 492 V CA 2.326 64.546 62.300 -0.133 0.000 1.007 492 V CB -0.777 31.123 31.823 0.129 0.000 0.638 492 V HN 0.277 nan 8.190 nan 0.000 0.445 493 R N -0.428 119.946 120.500 -0.210 0.000 2.062 493 R HA -0.086 4.385 4.340 0.218 0.000 0.229 493 R C 2.112 178.023 176.300 -0.647 0.000 1.128 493 R CA 1.778 57.623 56.100 -0.424 0.000 0.960 493 R CB -0.526 29.513 30.300 -0.434 0.000 0.855 493 R HN 0.633 nan 8.270 nan 0.000 0.432 494 H N -1.394 117.395 119.070 -0.468 0.000 2.622 494 H HA 0.276 4.963 4.556 0.218 0.000 0.269 494 H C 0.722 175.633 175.328 -0.694 0.000 0.977 494 H CA 0.651 56.177 56.048 -0.870 0.000 1.179 494 H CB 0.590 29.372 29.762 -1.633 0.000 1.458 494 H HN 0.231 nan 8.280 nan 0.000 0.531 495 M N -0.968 118.440 119.600 -0.320 0.000 2.347 495 M HA 0.240 4.851 4.480 0.218 0.000 0.324 495 M C 0.927 177.044 176.300 -0.304 0.000 1.028 495 M CA 0.111 55.293 55.300 -0.197 0.000 0.988 495 M CB 1.680 34.291 32.600 0.019 0.000 1.528 495 M HN 0.208 nan 8.290 nan 0.000 0.550 496 G N 1.202 109.803 108.800 -0.331 0.000 2.198 496 G HA2 -0.204 3.887 3.960 0.218 0.000 0.260 496 G HA3 -0.204 3.887 3.960 0.218 0.000 0.260 496 G C 0.256 174.975 174.900 -0.303 0.000 1.025 496 G CA 0.048 44.998 45.100 -0.250 0.000 0.769 496 G HN 0.616 nan 8.290 nan 0.000 0.507 497 G N -1.456 106.967 108.800 -0.629 0.000 2.528 497 G HA2 0.836 4.926 3.960 0.218 0.000 0.289 497 G HA3 0.836 4.926 3.960 0.218 0.000 0.289 497 G C 0.081 174.882 174.900 -0.165 0.000 1.192 497 G CA 0.168 44.818 45.100 -0.751 0.000 0.921 497 G HN 1.605 nan 8.290 nan 0.000 0.512 498 I N 0.307 120.969 120.570 0.154 0.000 2.441 498 I HA 0.783 5.084 4.170 0.218 0.000 0.295 498 I C -0.146 176.213 176.117 0.403 0.000 0.994 498 I CA -1.130 60.321 61.300 0.252 0.000 1.144 498 I CB 1.084 39.219 38.000 0.225 0.000 1.314 498 I HN 0.550 nan 8.210 nan 0.000 0.445 499 L N 4.781 126.181 121.223 0.296 0.000 2.322 499 L HA 0.917 5.388 4.340 0.218 0.000 0.279 499 L C 0.395 177.357 176.870 0.153 0.000 1.036 499 L CA -0.728 54.278 54.840 0.277 0.000 0.807 499 L CB 1.565 43.709 42.059 0.142 0.000 1.226 499 L HN 0.981 nan 8.230 nan 0.000 0.433 500 A N 2.737 125.677 122.820 0.200 0.000 2.520 500 A HA 0.805 5.256 4.320 0.218 0.000 0.298 500 A C -1.361 176.369 177.584 0.244 0.000 1.051 500 A CA -0.473 51.646 52.037 0.137 0.000 0.690 500 A CB 2.031 21.067 19.000 0.060 0.000 1.281 500 A HN 0.353 nan 8.150 nan 0.000 0.402 501 V N 1.433 121.516 119.914 0.281 0.000 2.483 501 V HA 0.688 4.939 4.120 0.218 0.000 0.297 501 V C 0.300 176.596 176.094 0.336 0.000 1.027 501 V CA -0.231 62.319 62.300 0.416 0.000 0.855 501 V CB 1.532 33.684 31.823 0.548 0.000 0.995 501 V HN 1.378 nan 8.190 nan 0.000 0.424 502 A N 3.577 126.614 122.820 0.362 0.000 2.260 502 A HA 0.566 5.017 4.320 0.218 0.000 0.314 502 A C 0.123 177.916 177.584 0.349 0.000 1.257 502 A CA -0.542 51.702 52.037 0.345 0.000 0.871 502 A CB -0.035 19.206 19.000 0.402 0.000 1.166 502 A HN 0.892 nan 8.150 nan 0.000 0.522 503 N N 2.531 121.399 118.700 0.281 0.000 3.303 503 N HA 0.239 5.110 4.740 0.218 0.000 0.304 503 N C 0.370 176.165 175.510 0.475 0.000 1.302 503 N CA -0.187 53.053 53.050 0.317 0.000 1.213 503 N CB -0.104 38.490 38.487 0.179 0.000 1.481 503 N HN 0.798 nan 8.380 nan 0.000 0.546 504 I N -2.450 118.332 120.570 0.354 0.000 3.060 504 I HA 0.168 4.469 4.170 0.218 0.000 0.285 504 I C 0.609 176.748 176.117 0.037 0.000 1.190 504 I CA -0.743 60.681 61.300 0.205 0.000 1.363 504 I CB 0.760 38.836 38.000 0.126 0.000 1.396 504 I HN 0.107 nan 8.210 nan 0.000 0.607 505 R N 1.763 122.004 120.500 -0.432 0.000 2.827 505 R HA 0.287 4.758 4.340 0.218 0.000 0.269 505 R C 1.171 177.216 176.300 -0.425 0.000 1.048 505 R CA 0.965 56.538 56.100 -0.878 0.000 1.173 505 R CB 0.095 29.797 30.300 -0.996 0.000 1.070 505 R HN 1.081 nan 8.270 nan 0.000 0.498 506 G N -0.253 108.339 108.800 -0.347 0.000 2.299 506 G HA2 -0.252 3.839 3.960 0.218 0.000 0.237 506 G HA3 -0.252 3.839 3.960 0.218 0.000 0.237 506 G C 0.533 175.502 174.900 0.115 0.000 1.027 506 G CA -0.107 44.922 45.100 -0.118 0.000 0.619 506 G HN 0.886 nan 8.290 nan 0.000 0.513 507 G N -0.468 108.449 108.800 0.196 0.000 2.588 507 G HA2 0.553 4.644 3.960 0.218 0.000 0.278 507 G HA3 0.553 4.644 3.960 0.218 0.000 0.278 507 G C 1.088 176.213 174.900 0.376 0.000 1.307 507 G CA 0.256 45.544 45.100 0.313 0.000 1.016 507 G HN 1.303 nan 8.290 nan 0.000 0.503 508 G N -1.487 107.453 108.800 0.234 0.000 3.233 508 G HA2 0.231 4.322 3.960 0.218 0.000 0.234 508 G HA3 0.231 4.322 3.960 0.218 0.000 0.234 508 G C 1.040 175.970 174.900 0.049 0.000 1.137 508 G CA 0.181 45.375 45.100 0.157 0.000 0.763 508 G HN 0.538 nan 8.290 nan 0.000 0.549 509 E N 0.050 120.223 120.200 -0.045 0.000 2.118 509 E HA -0.100 4.381 4.350 0.218 0.000 0.195 509 E C 0.241 176.308 176.600 -0.887 0.000 0.992 509 E CA 1.020 57.128 56.400 -0.487 0.000 0.804 509 E CB -0.144 29.206 29.700 -0.584 0.000 0.741 509 E HN 0.596 nan 8.360 nan 0.000 0.458 510 Y N -0.380 119.660 120.300 -0.433 0.000 2.669 510 Y HA 0.427 5.108 4.550 0.218 0.000 0.302 510 Y C 0.831 176.778 175.900 0.079 0.000 1.000 510 Y CA -0.107 57.845 58.100 -0.246 0.000 1.222 510 Y CB 0.728 38.887 38.460 -0.501 0.000 1.209 510 Y HN 0.110 nan 8.280 nan 0.000 0.571 511 G N 0.677 109.596 108.800 0.197 0.000 2.642 511 G HA2 -0.383 3.708 3.960 0.218 0.000 0.231 511 G HA3 -0.383 3.708 3.960 0.218 0.000 0.231 511 G C 0.717 175.806 174.900 0.314 0.000 1.338 511 G CA 0.330 45.595 45.100 0.274 0.000 0.883 511 G HN 0.332 nan 8.290 nan 0.000 0.570 512 E N -0.312 120.039 120.200 0.252 0.000 2.204 512 E HA -0.051 4.430 4.350 0.218 0.000 0.194 512 E C 2.770 179.483 176.600 0.187 0.000 0.989 512 E CA 2.616 59.149 56.400 0.221 0.000 0.824 512 E CB -0.503 29.255 29.700 0.097 0.000 0.756 512 E HN 0.948 nan 8.360 nan 0.000 0.477 513 T N -2.456 112.209 114.554 0.184 0.000 2.867 513 T HA -0.160 4.321 4.350 0.218 0.000 0.268 513 T C 1.824 176.651 174.700 0.211 0.000 1.057 513 T CA 0.914 63.105 62.100 0.150 0.000 1.136 513 T CB -0.778 68.177 68.868 0.145 0.000 0.874 513 T HN 0.405 nan 8.240 nan 0.000 0.466 514 W N 1.532 122.886 121.300 0.091 0.000 2.409 514 W HA -0.113 4.678 4.660 0.219 0.000 0.299 514 W C 2.366 178.932 176.519 0.077 0.000 1.203 514 W CA 1.274 58.678 57.345 0.097 0.000 1.298 514 W CB -0.424 29.144 29.460 0.179 0.000 1.127 514 W HN 0.500 nan 8.180 nan 0.000 0.528 515 H N 0.765 119.929 119.070 0.157 0.000 2.293 515 H HA -0.174 4.512 4.556 0.218 0.000 0.300 515 H C 2.065 177.314 175.328 -0.132 0.000 1.082 515 H CA 1.933 57.977 56.048 -0.008 0.000 1.308 515 H CB -0.089 29.693 29.762 0.033 0.000 1.375 515 H HN 0.051 nan 8.280 nan 0.000 0.495 516 K N -0.131 120.123 120.400 -0.243 0.000 2.280 516 K HA -0.067 4.384 4.320 0.218 0.000 0.202 516 K C 2.179 178.588 176.600 -0.319 0.000 1.047 516 K CA 0.724 56.802 56.287 -0.349 0.000 0.942 516 K CB -0.057 32.316 32.500 -0.210 0.000 0.739 516 K HN 0.370 nan 8.250 nan 0.000 0.457 517 G N 0.409 109.038 108.800 -0.286 0.000 2.679 517 G HA2 -0.098 3.993 3.960 0.218 0.000 0.212 517 G HA3 -0.098 3.993 3.960 0.218 0.000 0.212 517 G C 0.817 175.463 174.900 -0.422 0.000 1.137 517 G CA 0.602 45.493 45.100 -0.349 0.000 0.787 517 G HN 0.375 nan 8.290 nan 0.000 0.534 518 G N 0.188 108.731 108.800 -0.428 0.000 4.379 518 G HA2 0.502 4.593 3.960 0.218 0.000 0.290 518 G HA3 0.502 4.593 3.960 0.218 0.000 0.290 518 G C -0.029 174.598 174.900 -0.455 0.000 1.065 518 G CA -0.290 44.538 45.100 -0.454 0.000 0.833 518 G HN 0.493 nan 8.290 nan 0.000 0.512 519 I N -3.265 117.027 120.570 -0.464 0.000 3.042 519 I HA 0.745 5.046 4.170 0.218 0.000 0.310 519 I C 0.717 176.557 176.117 -0.462 0.000 1.117 519 I CA -1.232 59.797 61.300 -0.452 0.000 1.003 519 I CB 1.655 39.343 38.000 -0.521 0.000 1.228 519 I HN 0.093 nan 8.210 nan 0.000 0.443 520 L N 1.008 121.991 121.223 -0.399 0.000 6.412 520 L HA -0.376 4.094 4.340 0.218 0.000 0.053 520 L C 1.866 177.990 176.870 -1.242 0.000 2.199 520 L CA 1.250 55.705 54.840 -0.643 0.000 1.611 520 L CB -1.785 39.950 42.059 -0.541 0.000 2.801 520 L HN 0.956 nan 8.230 nan 0.000 1.044 521 A N -0.445 121.257 122.820 -1.863 0.000 2.070 521 A HA -0.087 4.364 4.320 0.218 0.000 0.220 521 A C 1.412 178.523 177.584 -0.788 0.000 1.159 521 A CA 2.064 53.067 52.037 -1.723 0.000 0.656 521 A CB -0.584 17.760 19.000 -1.093 0.000 0.800 521 A HN 0.653 nan 8.150 nan 0.000 0.453 522 N N -0.764 117.567 118.700 -0.615 0.000 2.268 522 N HA 0.012 4.883 4.740 0.218 0.000 0.204 522 N C 1.179 176.407 175.510 -0.471 0.000 1.124 522 N CA 0.366 53.148 53.050 -0.446 0.000 0.838 522 N CB 0.470 38.727 38.487 -0.383 0.000 0.994 522 N HN 0.426 nan 8.380 nan 0.000 0.489 523 K N 1.624 121.719 120.400 -0.509 0.000 2.152 523 K HA -0.175 4.275 4.320 0.218 0.000 0.206 523 K C 1.899 177.976 176.600 -0.872 0.000 1.048 523 K CA 1.224 57.126 56.287 -0.642 0.000 0.933 523 K CB -0.047 32.104 32.500 -0.583 0.000 0.721 523 K HN -0.040 nan 8.250 nan 0.000 0.447 524 Q N 0.707 120.160 119.800 -0.578 0.000 2.234 524 Q HA -0.128 4.343 4.340 0.218 0.000 0.206 524 Q C 1.314 177.079 176.000 -0.392 0.000 0.980 524 Q CA 1.700 57.266 55.803 -0.395 0.000 0.869 524 Q CB -0.377 28.312 28.738 -0.082 0.000 0.912 524 Q HN 0.381 nan 8.270 nan 0.000 0.436 525 N N -0.613 117.849 118.700 -0.396 0.000 2.137 525 N HA -0.176 4.695 4.740 0.218 0.000 0.190 525 N C 1.598 176.894 175.510 -0.356 0.000 1.017 525 N CA 1.558 54.413 53.050 -0.325 0.000 0.859 525 N CB -0.825 37.455 38.487 -0.346 0.000 1.002 525 N HN 0.367 nan 8.380 nan 0.000 0.428 526 C N 0.323 119.281 119.300 -0.571 0.000 2.413 526 C HA -0.113 4.478 4.460 0.218 0.000 0.276 526 C C 2.456 177.276 174.990 -0.283 0.000 1.236 526 C CA 0.354 59.057 59.018 -0.524 0.000 1.735 526 C CB -1.553 25.708 27.740 -0.799 0.000 2.031 526 C HN 0.303 nan 8.230 nan 0.000 0.474 527 F N 1.479 121.351 119.950 -0.129 0.000 2.146 527 F HA -0.054 4.606 4.527 0.221 0.000 0.298 527 F C 2.173 178.009 175.800 0.060 0.000 1.096 527 F CA 1.125 59.105 58.000 -0.033 0.000 1.275 527 F CB -1.386 37.565 39.000 -0.082 0.000 1.008 527 F HN 0.208 nan 8.300 nan 0.000 0.480 528 D N 0.464 120.949 120.400 0.141 0.000 2.097 528 D HA -0.156 4.615 4.640 0.218 0.000 0.195 528 D C 1.816 178.202 176.300 0.143 0.000 0.989 528 D CA 1.517 55.585 54.000 0.114 0.000 0.827 528 D CB -0.559 40.262 40.800 0.036 0.000 0.966 528 D HN 0.169 nan 8.370 nan 0.000 0.456 529 D N -0.201 120.265 120.400 0.109 0.000 2.116 529 D HA -0.171 4.600 4.640 0.218 0.000 0.193 529 D C 1.822 178.330 176.300 0.347 0.000 0.998 529 D CA 0.613 54.733 54.000 0.200 0.000 0.836 529 D CB -0.466 40.389 40.800 0.091 0.000 0.951 529 D HN 0.168 nan 8.370 nan 0.000 0.449 530 F N 1.220 121.249 119.950 0.132 0.000 2.163 530 F HA -0.074 4.583 4.527 0.217 0.000 0.297 530 F C 2.400 178.288 175.800 0.146 0.000 1.094 530 F CA 1.112 59.190 58.000 0.130 0.000 1.290 530 F CB -0.212 38.841 39.000 0.089 0.000 1.017 530 F HN -0.087 nan 8.300 nan 0.000 0.483 531 Q N -1.082 118.862 119.800 0.240 0.000 2.124 531 Q HA -0.233 4.238 4.340 0.218 0.000 0.202 531 Q C 2.405 178.416 176.000 0.019 0.000 0.977 531 Q CA 1.963 57.854 55.803 0.146 0.000 0.850 531 Q CB -0.606 28.234 28.738 0.170 0.000 0.901 531 Q HN 0.418 nan 8.270 nan 0.000 0.429 532 C N 0.038 119.379 119.300 0.068 0.000 2.435 532 C HA -0.032 4.559 4.460 0.218 0.000 0.279 532 C C 2.794 177.631 174.990 -0.256 0.000 1.321 532 C CA 0.489 59.533 59.018 0.043 0.000 1.752 532 C CB -1.136 26.757 27.740 0.255 0.000 1.959 532 C HN 0.615 nan 8.230 nan 0.000 0.500 533 A N 0.824 123.378 122.820 -0.443 0.000 1.877 533 A HA 0.046 4.497 4.320 0.218 0.000 0.216 533 A C 2.394 179.742 177.584 -0.393 0.000 1.186 533 A CA 2.059 53.621 52.037 -0.792 0.000 0.620 533 A CB -0.950 17.744 19.000 -0.510 0.000 0.822 533 A HN 0.547 nan 8.150 nan 0.000 0.443 534 A N -0.122 122.526 122.820 -0.287 0.000 1.883 534 A HA -0.213 4.238 4.320 0.218 0.000 0.217 534 A C 1.911 179.425 177.584 -0.116 0.000 1.186 534 A CA 1.772 53.713 52.037 -0.160 0.000 0.624 534 A CB -0.628 18.319 19.000 -0.088 0.000 0.822 534 A HN 0.646 nan 8.150 nan 0.000 0.444 535 E N -1.796 118.335 120.200 -0.114 0.000 2.110 535 E HA -0.224 4.257 4.350 0.218 0.000 0.193 535 E C 1.852 178.436 176.600 -0.027 0.000 0.988 535 E CA 1.471 57.829 56.400 -0.071 0.000 0.804 535 E CB -0.319 29.355 29.700 -0.043 0.000 0.745 535 E HN 0.810 nan 8.360 nan 0.000 0.458 536 Y N 1.402 121.603 120.300 -0.166 0.000 2.145 536 Y HA -0.205 4.476 4.550 0.218 0.000 0.286 536 Y C 1.949 177.837 175.900 -0.020 0.000 1.145 536 Y CA 1.434 59.466 58.100 -0.113 0.000 1.148 536 Y CB -0.179 38.129 38.460 -0.253 0.000 0.981 536 Y HN -0.064 nan 8.280 nan 0.000 0.507 537 L N -0.419 120.883 121.223 0.132 0.000 2.083 537 L HA -0.237 4.234 4.340 0.218 0.000 0.209 537 L C 2.337 179.279 176.870 0.120 0.000 1.083 537 L CA 1.448 56.386 54.840 0.164 0.000 0.752 537 L CB -0.527 41.585 42.059 0.089 0.000 0.899 537 L HN 0.310 nan 8.230 nan 0.000 0.433 538 I N -0.612 119.970 120.570 0.019 0.000 2.193 538 I HA -0.236 4.065 4.170 0.218 0.000 0.240 538 I C 2.733 178.819 176.117 -0.053 0.000 1.084 538 I CA 0.951 62.244 61.300 -0.012 0.000 1.365 538 I CB -0.362 37.611 38.000 -0.045 0.000 1.064 538 I HN 0.171 nan 8.210 nan 0.000 0.410 539 K N 1.076 121.422 120.400 -0.090 0.000 2.103 539 K HA -0.194 4.257 4.320 0.218 0.000 0.207 539 K C 1.610 178.116 176.600 -0.157 0.000 1.048 539 K CA 1.622 57.840 56.287 -0.115 0.000 0.930 539 K CB -0.053 32.377 32.500 -0.118 0.000 0.716 539 K HN 0.263 nan 8.250 nan 0.000 0.444 540 E N -0.749 119.315 120.200 -0.227 0.000 2.489 540 E HA 0.029 4.510 4.350 0.218 0.000 0.193 540 E C 0.899 177.349 176.600 -0.250 0.000 1.057 540 E CA 0.717 56.961 56.400 -0.259 0.000 0.866 540 E CB 0.231 29.703 29.700 -0.380 0.000 0.916 540 E HN 0.566 nan 8.360 nan 0.000 0.500 541 G N 0.864 109.575 108.800 -0.149 0.000 2.141 541 G HA2 -0.329 3.762 3.960 0.218 0.000 0.242 541 G HA3 -0.329 3.762 3.960 0.218 0.000 0.242 541 G C 0.652 175.469 174.900 -0.139 0.000 0.982 541 G CA 0.335 45.346 45.100 -0.149 0.000 0.662 541 G HN 0.304 nan 8.290 nan 0.000 0.527 542 Y N 0.124 120.422 120.300 -0.004 0.000 2.314 542 Y HA 0.333 5.014 4.550 0.218 0.000 0.293 542 Y C 2.061 178.037 175.900 0.127 0.000 1.129 542 Y CA 2.031 60.166 58.100 0.059 0.000 1.201 542 Y CB 0.243 38.732 38.460 0.049 0.000 0.999 542 Y HN 0.406 nan 8.280 nan 0.000 0.541 543 T N -2.213 112.468 114.554 0.212 0.000 2.665 543 T HA 0.587 5.068 4.350 0.218 0.000 0.303 543 T C -1.283 173.455 174.700 0.065 0.000 1.334 543 T CA -0.712 61.478 62.100 0.149 0.000 1.011 543 T CB 1.115 70.096 68.868 0.189 0.000 1.573 543 T HN -0.124 nan 8.240 nan 0.000 0.492 544 S N 1.085 116.814 115.700 0.049 0.000 2.595 544 S HA 0.525 5.126 4.470 0.218 0.000 0.281 544 S C -2.096 172.514 174.600 0.016 0.000 1.117 544 S CA -1.097 57.110 58.200 0.011 0.000 0.873 544 S CB 2.001 65.198 63.200 -0.005 0.000 1.108 544 S HN 0.554 nan 8.310 nan 0.000 0.477 545 P HA -0.183 nan 4.420 nan 0.000 0.216 545 P C 1.545 178.856 177.300 0.018 0.000 1.153 545 P CA 1.464 64.540 63.100 -0.041 0.000 0.858 545 P CB -0.198 31.445 31.700 -0.095 0.000 0.789 546 K N -0.023 120.391 120.400 0.023 0.000 2.362 546 K HA -0.024 4.427 4.320 0.218 0.000 0.200 546 K C 1.769 178.416 176.600 0.078 0.000 1.046 546 K CA 0.954 57.269 56.287 0.047 0.000 0.952 546 K CB -1.270 31.249 32.500 0.031 0.000 0.753 546 K HN 0.277 nan 8.250 nan 0.000 0.466 547 R N -0.245 120.309 120.500 0.088 0.000 2.362 547 R HA 0.345 4.816 4.340 0.218 0.000 0.227 547 R C -0.014 176.396 176.300 0.185 0.000 0.905 547 R CA -0.313 55.866 56.100 0.131 0.000 1.067 547 R CB 0.053 30.422 30.300 0.114 0.000 1.078 547 R HN 0.244 nan 8.270 nan 0.000 0.516 548 L N 1.138 122.462 121.223 0.169 0.000 2.282 548 L HA 0.318 4.789 4.340 0.218 0.000 0.288 548 L C -0.696 176.298 176.870 0.208 0.000 1.033 548 L CA 0.204 55.163 54.840 0.199 0.000 0.807 548 L CB 1.811 43.977 42.059 0.178 0.000 1.209 548 L HN -0.144 nan 8.230 nan 0.000 0.423 549 T N 6.732 121.390 114.554 0.174 0.000 2.794 549 T HA 0.601 5.082 4.350 0.218 0.000 0.280 549 T C -0.106 174.540 174.700 -0.089 0.000 0.987 549 T CA -0.244 61.899 62.100 0.071 0.000 0.993 549 T CB 0.758 69.675 68.868 0.082 0.000 0.939 549 T HN 0.590 nan 8.240 nan 0.000 0.449 550 I N 1.265 121.742 120.570 -0.155 0.000 2.562 550 I HA 0.696 4.997 4.170 0.218 0.000 0.301 550 I C -0.350 175.597 176.117 -0.282 0.000 1.003 550 I CA -0.794 60.371 61.300 -0.224 0.000 1.127 550 I CB 1.824 39.697 38.000 -0.213 0.000 1.304 550 I HN 0.487 nan 8.210 nan 0.000 0.446 551 N N 3.040 121.556 118.700 -0.307 0.000 2.264 551 N HA 0.729 5.600 4.740 0.218 0.000 0.288 551 N C -1.294 174.092 175.510 -0.205 0.000 1.094 551 N CA -0.380 52.523 53.050 -0.244 0.000 0.817 551 N CB 2.775 41.057 38.487 -0.342 0.000 1.604 551 N HN 1.091 nan 8.380 nan 0.000 0.473 552 G N 0.004 108.696 108.800 -0.180 0.000 2.646 552 G HA2 0.612 4.703 3.960 0.218 0.000 0.291 552 G HA3 0.612 4.703 3.960 0.218 0.000 0.291 552 G C -1.481 173.372 174.900 -0.078 0.000 1.445 552 G CA -0.634 44.305 45.100 -0.268 0.000 0.814 552 G HN 0.576 nan 8.290 nan 0.000 0.495 553 G N -0.872 107.930 108.800 0.003 0.000 2.542 553 G HA2 0.686 4.777 3.960 0.218 0.000 0.311 553 G HA3 0.686 4.777 3.960 0.218 0.000 0.311 553 G C 0.252 175.175 174.900 0.038 0.000 1.298 553 G CA 0.965 46.078 45.100 0.022 0.000 0.973 553 G HN 1.993 nan 8.290 nan 0.000 0.487 554 S N 1.424 117.112 115.700 -0.019 0.000 4.142 554 S HA -0.362 4.239 4.470 0.218 0.000 0.624 554 S C 1.952 176.463 174.600 -0.148 0.000 1.892 554 S CA 1.853 60.055 58.200 0.004 0.000 4.236 554 S CB -1.543 61.756 63.200 0.165 0.000 0.204 554 S HN 1.403 nan 8.310 nan 0.000 0.486 555 N N 1.343 119.901 118.700 -0.237 0.000 2.272 555 N HA 0.012 4.883 4.740 0.218 0.000 0.185 555 N C 1.625 176.856 175.510 -0.465 0.000 1.014 555 N CA 2.502 55.320 53.050 -0.388 0.000 0.870 555 N CB -0.961 37.195 38.487 -0.550 0.000 0.975 555 N HN 0.678 nan 8.380 nan 0.000 0.433 556 G N -1.081 107.469 108.800 -0.418 0.000 2.484 556 G HA2 -0.071 4.020 3.960 0.218 0.000 0.218 556 G HA3 -0.071 4.020 3.960 0.218 0.000 0.218 556 G C 1.417 176.150 174.900 -0.279 0.000 1.130 556 G CA 0.546 45.441 45.100 -0.341 0.000 0.784 556 G HN 0.429 nan 8.290 nan 0.000 0.543 557 G N 1.054 109.738 108.800 -0.194 0.000 2.402 557 G HA2 -0.101 3.990 3.960 0.218 0.000 0.216 557 G HA3 -0.101 3.990 3.960 0.218 0.000 0.216 557 G C 1.710 176.486 174.900 -0.207 0.000 1.162 557 G CA 0.985 45.985 45.100 -0.167 0.000 0.777 557 G HN 0.412 nan 8.290 nan 0.000 0.539 558 L N 0.498 121.585 121.223 -0.226 0.000 2.012 558 L HA -0.028 4.443 4.340 0.218 0.000 0.210 558 L C 2.525 179.261 176.870 -0.224 0.000 1.073 558 L CA 1.966 56.667 54.840 -0.231 0.000 0.748 558 L CB -0.771 41.176 42.059 -0.187 0.000 0.891 558 L HN 0.194 nan 8.230 nan 0.000 0.431 559 L N -0.321 120.791 121.223 -0.185 0.000 1.971 559 L HA -0.186 4.285 4.340 0.218 0.000 0.215 559 L C 2.553 179.259 176.870 -0.273 0.000 1.072 559 L CA 2.607 57.348 54.840 -0.164 0.000 0.758 559 L CB -0.983 40.838 42.059 -0.396 0.000 0.889 559 L HN 0.361 nan 8.230 nan 0.000 0.433 560 V N -2.606 117.128 119.914 -0.301 0.000 2.667 560 V HA 0.018 4.269 4.120 0.218 0.000 0.252 560 V C 2.460 178.435 176.094 -0.198 0.000 1.065 560 V CA 1.231 63.379 62.300 -0.254 0.000 1.083 560 V CB -1.687 29.994 31.823 -0.236 0.000 0.692 560 V HN 0.484 nan 8.190 nan 0.000 0.468 561 A N 0.965 123.682 122.820 -0.172 0.000 1.898 561 A HA 0.118 4.569 4.320 0.218 0.000 0.216 561 A C 2.510 180.012 177.584 -0.137 0.000 1.181 561 A CA 2.223 54.210 52.037 -0.083 0.000 0.620 561 A CB -1.097 17.752 19.000 -0.252 0.000 0.819 561 A HN 0.930 nan 8.150 nan 0.000 0.442 562 A N -0.959 121.658 122.820 -0.339 0.000 1.902 562 A HA -0.178 4.273 4.320 0.218 0.000 0.217 562 A C 2.287 179.688 177.584 -0.304 0.000 1.181 562 A CA 1.713 53.468 52.037 -0.470 0.000 0.623 562 A CB -1.277 17.008 19.000 -1.193 0.000 0.818 562 A HN 0.600 nan 8.150 nan 0.000 0.443 563 C N -1.057 118.105 119.300 -0.229 0.000 2.425 563 C HA 0.087 4.678 4.460 0.218 0.000 0.277 563 C C 3.294 178.331 174.990 0.079 0.000 1.280 563 C CA 0.634 59.651 59.018 -0.001 0.000 1.744 563 C CB -1.338 26.439 27.740 0.061 0.000 1.989 563 C HN 0.704 nan 8.230 nan 0.000 0.491 564 A N 1.310 124.103 122.820 -0.046 0.000 1.902 564 A HA -0.179 4.272 4.320 0.218 0.000 0.217 564 A C 1.933 179.413 177.584 -0.173 0.000 1.181 564 A CA 1.893 53.908 52.037 -0.036 0.000 0.623 564 A CB -0.542 18.459 19.000 0.002 0.000 0.818 564 A HN 0.640 nan 8.150 nan 0.000 0.443 565 N N -0.275 118.398 118.700 -0.046 0.000 2.142 565 N HA -0.124 4.747 4.740 0.218 0.000 0.186 565 N C 1.916 177.408 175.510 -0.031 0.000 1.023 565 N CA 1.541 54.591 53.050 0.001 0.000 0.852 565 N CB -0.364 38.198 38.487 0.125 0.000 0.998 565 N HN 0.678 nan 8.380 nan 0.000 0.424 566 Q N -0.413 119.381 119.800 -0.011 0.000 2.163 566 Q HA 0.137 4.608 4.340 0.218 0.000 0.198 566 Q C 0.106 176.116 176.000 0.017 0.000 0.954 566 Q CA 0.766 56.579 55.803 0.017 0.000 0.851 566 Q CB 0.507 29.262 28.738 0.028 0.000 0.928 566 Q HN 0.036 nan 8.270 nan 0.000 0.459 567 R N 0.326 120.850 120.500 0.041 0.000 2.674 567 R HA 0.185 4.656 4.340 0.218 0.000 0.270 567 R C -2.244 174.037 176.300 -0.032 0.000 1.492 567 R CA -1.505 54.590 56.100 -0.009 0.000 1.624 567 R CB 0.748 31.033 30.300 -0.024 0.000 1.307 567 R HN 0.121 nan 8.270 nan 0.000 0.683 568 P HA -0.171 nan 4.420 nan 0.000 0.219 568 P C 0.695 177.942 177.300 -0.090 0.000 1.146 568 P CA 1.192 64.208 63.100 -0.140 0.000 0.808 568 P CB 0.254 31.723 31.700 -0.384 0.000 0.779 569 D N -0.549 119.775 120.400 -0.127 0.000 2.310 569 D HA -0.124 4.647 4.640 0.218 0.000 0.212 569 D C 1.721 177.880 176.300 -0.235 0.000 0.965 569 D CA 0.494 54.416 54.000 -0.131 0.000 0.879 569 D CB -0.661 40.075 40.800 -0.106 0.000 0.921 569 D HN 0.115 nan 8.370 nan 0.000 0.510 570 L N -0.721 120.214 121.223 -0.479 0.000 2.418 570 L HA 0.228 4.699 4.340 0.218 0.000 0.218 570 L C -0.261 176.082 176.870 -0.878 0.000 1.125 570 L CA 0.554 54.906 54.840 -0.813 0.000 0.835 570 L CB -0.181 41.101 42.059 -1.294 0.000 0.953 570 L HN -0.149 nan 8.230 nan 0.000 0.454 571 F N -2.693 117.242 119.950 -0.026 0.000 2.588 571 F HA 0.581 5.238 4.527 0.217 0.000 0.314 571 F C 1.219 177.027 175.800 0.013 0.000 1.069 571 F CA -0.675 57.321 58.000 -0.007 0.000 0.931 571 F CB 1.162 40.157 39.000 -0.008 0.000 1.260 571 F HN -0.306 nan 8.300 nan 0.000 0.465 572 G N -0.680 108.256 108.800 0.226 0.000 2.608 572 G HA2 0.188 4.279 3.960 0.218 0.000 0.210 572 G HA3 0.188 4.279 3.960 0.218 0.000 0.210 572 G C -0.521 174.472 174.900 0.156 0.000 1.139 572 G CA 0.303 45.495 45.100 0.153 0.000 0.812 572 G HN 0.643 nan 8.290 nan 0.000 0.529 573 C N 0.088 119.495 119.300 0.177 0.000 2.880 573 C HA 0.706 5.297 4.460 0.218 0.000 0.320 573 C C -1.390 173.680 174.990 0.133 0.000 1.176 573 C CA -0.622 58.500 59.018 0.173 0.000 1.390 573 C CB 1.091 28.922 27.740 0.151 0.000 1.846 573 C HN 0.107 nan 8.230 nan 0.000 0.478 574 V N 6.439 126.445 119.914 0.153 0.000 2.577 574 V HA 0.544 4.795 4.120 0.218 0.000 0.303 574 V C -0.518 175.600 176.094 0.041 0.000 1.042 574 V CA -0.273 62.041 62.300 0.024 0.000 0.872 574 V CB 1.730 33.545 31.823 -0.014 0.000 0.998 574 V HN 0.737 nan 8.190 nan 0.000 0.423 575 I N 4.080 124.628 120.570 -0.038 0.000 2.382 575 I HA 0.700 5.001 4.170 0.218 0.000 0.285 575 I C 0.228 176.299 176.117 -0.077 0.000 1.007 575 I CA -0.537 60.719 61.300 -0.072 0.000 1.142 575 I CB 1.779 39.740 38.000 -0.065 0.000 1.289 575 I HN 0.677 nan 8.210 nan 0.000 0.453 576 A N 6.545 129.326 122.820 -0.064 0.000 2.256 576 A HA 0.591 5.042 4.320 0.218 0.000 0.317 576 A C -0.455 177.105 177.584 -0.040 0.000 1.318 576 A CA -0.478 51.528 52.037 -0.052 0.000 0.894 576 A CB 0.565 19.556 19.000 -0.015 0.000 1.165 576 A HN 0.718 nan 8.150 nan 0.000 0.525 577 Q N 1.294 121.071 119.800 -0.038 0.000 2.257 577 Q HA 0.439 4.910 4.340 0.218 0.000 0.255 577 Q C 0.530 176.508 176.000 -0.037 0.000 0.920 577 Q CA -0.262 55.522 55.803 -0.031 0.000 0.927 577 Q CB 2.038 30.763 28.738 -0.021 0.000 1.229 577 Q HN 1.538 nan 8.270 nan 0.000 0.433 578 V N -0.178 119.727 119.914 -0.014 0.000 5.257 578 V HA -0.239 4.012 4.120 0.218 0.000 0.265 578 V C 0.233 176.346 176.094 0.031 0.000 0.646 578 V CA 0.878 63.195 62.300 0.029 0.000 0.650 578 V CB -2.374 29.436 31.823 -0.021 0.000 0.424 578 V HN 0.824 nan 8.190 nan 0.000 0.862 579 G N -0.208 108.582 108.800 -0.017 0.000 2.448 579 G HA2 0.574 4.665 3.960 0.218 0.000 0.285 579 G HA3 0.574 4.665 3.960 0.218 0.000 0.285 579 G C -0.287 174.506 174.900 -0.180 0.000 1.176 579 G CA -0.277 44.763 45.100 -0.099 0.000 0.852 579 G HN 1.235 nan 8.290 nan 0.000 0.530 580 V N 3.481 123.218 119.914 -0.296 0.000 2.372 580 V HA 0.116 4.367 4.120 0.218 0.000 0.261 580 V C 0.550 176.453 176.094 -0.318 0.000 1.055 580 V CA -0.277 61.736 62.300 -0.479 0.000 0.930 580 V CB 1.024 32.585 31.823 -0.435 0.000 1.031 580 V HN 0.698 nan 8.190 nan 0.000 0.479 581 M N 1.169 120.682 119.600 -0.146 0.000 2.638 581 M HA 0.272 4.883 4.480 0.218 0.000 0.256 581 M C 0.637 176.943 176.300 0.011 0.000 1.282 581 M CA 0.387 55.584 55.300 -0.173 0.000 1.155 581 M CB -0.175 32.258 32.600 -0.279 0.000 1.345 581 M HN 0.546 nan 8.290 nan 0.000 0.523 582 D N 1.660 122.296 120.400 0.394 0.000 2.479 582 D HA 0.205 4.975 4.640 0.218 0.000 0.218 582 D C 0.731 177.299 176.300 0.447 0.000 1.131 582 D CA 0.009 54.208 54.000 0.332 0.000 0.916 582 D CB 0.789 41.734 40.800 0.241 0.000 1.022 582 D HN -0.039 nan 8.370 nan 0.000 0.515 583 M N 2.902 122.677 119.600 0.292 0.000 2.619 583 M HA 0.027 4.638 4.480 0.218 0.000 0.251 583 M C 1.540 178.056 176.300 0.361 0.000 1.106 583 M CA 0.430 55.921 55.300 0.318 0.000 1.086 583 M CB -0.142 32.428 32.600 -0.050 0.000 1.465 583 M HN 0.452 nan 8.290 nan 0.000 0.506 584 L N -0.776 120.582 121.223 0.227 0.000 2.375 584 L HA -0.062 4.409 4.340 0.218 0.000 0.215 584 L C 1.704 178.729 176.870 0.258 0.000 1.108 584 L CA 0.740 55.649 54.840 0.114 0.000 0.830 584 L CB -0.163 41.785 42.059 -0.186 0.000 0.959 584 L HN 0.249 nan 8.230 nan 0.000 0.457 585 K N -0.433 120.117 120.400 0.250 0.000 2.402 585 K HA 0.101 4.552 4.320 0.218 0.000 0.204 585 K C 1.626 178.177 176.600 -0.082 0.000 1.056 585 K CA -0.020 56.285 56.287 0.031 0.000 1.069 585 K CB 0.406 32.979 32.500 0.123 0.000 0.888 585 K HN 0.121 nan 8.250 nan 0.000 0.546 586 F N 1.874 122.025 119.950 0.335 0.000 2.202 586 F HA -0.226 4.431 4.527 0.216 0.000 0.301 586 F C 2.102 177.978 175.800 0.128 0.000 1.082 586 F CA 1.301 59.577 58.000 0.460 0.000 1.313 586 F CB -0.940 38.420 39.000 0.601 0.000 1.024 586 F HN 0.122 nan 8.300 nan 0.000 0.495 587 H N 0.509 119.100 119.070 -0.798 0.000 2.546 587 H HA 0.113 4.801 4.556 0.219 0.000 0.277 587 H C 1.170 176.286 175.328 -0.354 0.000 1.004 587 H CA 0.974 56.692 56.048 -0.549 0.000 1.231 587 H CB -0.658 28.721 29.762 -0.638 0.000 1.382 587 H HN 0.414 nan 8.280 nan 0.000 0.580 588 K N 0.174 119.957 120.400 -1.030 0.000 2.366 588 K HA 0.026 4.477 4.320 0.218 0.000 0.198 588 K C -0.413 175.734 176.600 -0.756 0.000 1.044 588 K CA 0.483 56.171 56.287 -0.998 0.000 0.973 588 K CB 0.215 31.888 32.500 -1.378 0.000 0.767 588 K HN 0.220 nan 8.250 nan 0.000 0.475 589 Y N 0.512 120.734 120.300 -0.130 0.000 2.429 589 Y HA 0.066 4.749 4.550 0.220 0.000 0.342 589 Y C 1.355 177.202 175.900 -0.089 0.000 1.004 589 Y CA -1.085 56.974 58.100 -0.068 0.000 1.075 589 Y CB 1.235 39.684 38.460 -0.019 0.000 1.214 589 Y HN 0.177 nan 8.280 nan 0.000 0.455 590 T N -0.345 114.271 114.554 0.103 0.000 8.188 590 T HA -0.403 4.078 4.350 0.218 0.000 0.253 590 T C 0.894 175.535 174.700 -0.098 0.000 1.618 590 T CA 1.936 64.039 62.100 0.004 0.000 1.500 590 T CB -1.120 67.758 68.868 0.017 0.000 1.763 590 T HN 0.611 nan 8.240 nan 0.000 0.450 591 I N 2.621 123.069 120.570 -0.204 0.000 3.875 591 I HA 0.484 4.785 4.170 0.218 0.000 0.329 591 I C 2.244 177.784 176.117 -0.961 0.000 1.295 591 I CA 0.540 61.550 61.300 -0.484 0.000 1.129 591 I CB -0.663 37.173 38.000 -0.273 0.000 1.008 591 I HN 0.756 nan 8.210 nan 0.000 0.413 592 G N 0.419 108.649 108.800 -0.950 0.000 2.462 592 G HA2 -0.355 3.736 3.960 0.218 0.000 0.220 592 G HA3 -0.355 3.736 3.960 0.218 0.000 0.220 592 G C 1.437 175.946 174.900 -0.653 0.000 1.121 592 G CA 1.352 45.618 45.100 -1.390 0.000 0.758 592 G HN 0.699 nan 8.290 nan 0.000 0.559 593 H N -0.161 118.729 119.070 -0.299 0.000 2.460 593 H HA 0.217 4.904 4.556 0.218 0.000 0.297 593 H C 2.361 177.665 175.328 -0.040 0.000 1.103 593 H CA 1.261 57.255 56.048 -0.090 0.000 1.292 593 H CB -0.592 29.130 29.762 -0.067 0.000 1.376 593 H HN 0.287 nan 8.280 nan 0.000 0.531 594 A N 0.592 123.176 122.820 -0.394 0.000 2.119 594 A HA -0.050 4.401 4.320 0.218 0.000 0.217 594 A C 1.157 178.854 177.584 0.188 0.000 1.153 594 A CA 0.835 52.808 52.037 -0.107 0.000 0.692 594 A CB -0.692 18.163 19.000 -0.241 0.000 0.799 594 A HN 0.608 nan 8.150 nan 0.000 0.458 595 W N 0.509 121.940 121.300 0.220 0.000 3.256 595 W HA 0.081 4.871 4.660 0.216 0.000 0.269 595 W C 1.986 178.636 176.519 0.218 0.000 1.310 595 W CA 0.840 58.318 57.345 0.222 0.000 1.673 595 W CB -1.648 27.893 29.460 0.135 0.000 1.115 595 W HN 0.515 nan 8.180 nan 0.000 0.686 596 T N -2.339 112.532 114.554 0.528 0.000 3.007 596 T HA -0.179 4.302 4.350 0.218 0.000 0.270 596 T C 1.774 176.621 174.700 0.245 0.000 1.107 596 T CA 1.864 64.248 62.100 0.474 0.000 1.118 596 T CB -0.669 68.420 68.868 0.368 0.000 0.889 596 T HN 0.139 nan 8.240 nan 0.000 0.506 597 T N -0.876 113.771 114.554 0.154 0.000 2.915 597 T HA -0.063 4.418 4.350 0.218 0.000 0.269 597 T C 1.433 176.080 174.700 -0.089 0.000 1.071 597 T CA 1.368 63.495 62.100 0.045 0.000 1.132 597 T CB -0.408 68.488 68.868 0.047 0.000 0.878 597 T HN 0.324 nan 8.240 nan 0.000 0.479 598 D N -0.397 119.860 120.400 -0.238 0.000 2.262 598 D HA 0.159 4.930 4.640 0.218 0.000 0.212 598 D C 1.184 177.320 176.300 -0.274 0.000 0.964 598 D CA 0.545 54.228 54.000 -0.528 0.000 0.875 598 D CB 0.063 40.063 40.800 -1.332 0.000 0.996 598 D HN 0.416 nan 8.370 nan 0.000 0.497 599 Y N -0.058 120.255 120.300 0.022 0.000 2.524 599 Y HA 0.399 5.081 4.550 0.220 0.000 0.270 599 Y C 1.521 177.579 175.900 0.264 0.000 1.094 599 Y CA 0.377 58.556 58.100 0.132 0.000 1.276 599 Y CB 0.087 38.623 38.460 0.128 0.000 1.130 599 Y HN -0.055 nan 8.280 nan 0.000 0.536 600 G N -0.189 108.832 108.800 0.368 0.000 2.760 600 G HA2 -0.183 3.908 3.960 0.218 0.000 0.246 600 G HA3 -0.183 3.908 3.960 0.218 0.000 0.246 600 G C -1.005 174.186 174.900 0.485 0.000 1.359 600 G CA -0.848 44.392 45.100 0.232 0.000 0.861 600 G HN 0.485 nan 8.290 nan 0.000 0.541 601 C N 0.000 119.581 119.300 0.468 0.000 2.608 601 C HA 0.750 5.340 4.460 0.218 0.000 0.325 601 C C 1.931 176.946 174.990 0.042 0.000 1.147 601 C CA 0.729 59.812 59.018 0.108 0.000 1.359 601 C CB 0.837 28.530 27.740 -0.078 0.000 1.912 601 C HN 2.111 nan 8.230 nan 0.000 0.466 602 S N 1.957 117.643 115.700 -0.024 0.000 2.500 602 S HA -0.136 4.465 4.470 0.218 0.000 0.239 602 S C 0.889 175.643 174.600 0.257 0.000 0.989 602 S CA 1.735 60.043 58.200 0.181 0.000 0.951 602 S CB -0.299 63.055 63.200 0.257 0.000 0.759 602 S HN 0.870 nan 8.310 nan 0.000 0.523 603 D N 1.877 122.290 120.400 0.021 0.000 2.263 603 D HA 0.012 4.783 4.640 0.218 0.000 0.208 603 D C 0.893 177.262 176.300 0.115 0.000 0.971 603 D CA 0.883 54.913 54.000 0.049 0.000 0.867 603 D CB -0.286 40.463 40.800 -0.084 0.000 0.929 603 D HN 0.516 nan 8.370 nan 0.000 0.492 604 S N 0.011 115.665 115.700 -0.077 0.000 2.499 604 S HA 0.157 4.758 4.470 0.218 0.000 0.279 604 S C 1.046 175.322 174.600 -0.540 0.000 1.219 604 S CA -0.762 57.232 58.200 -0.344 0.000 1.062 604 S CB 1.841 64.588 63.200 -0.756 0.000 0.978 604 S HN -0.015 nan 8.310 nan 0.000 0.489 605 K N 3.482 123.341 120.400 -0.901 0.000 2.063 605 K HA -0.203 4.248 4.320 0.218 0.000 0.208 605 K C 2.080 178.409 176.600 -0.453 0.000 1.048 605 K CA 1.857 57.543 56.287 -1.001 0.000 0.928 605 K CB -0.288 31.809 32.500 -0.671 0.000 0.713 605 K HN 0.838 nan 8.250 nan 0.000 0.442 606 Q N -0.192 119.346 119.800 -0.437 0.000 2.061 606 Q HA -0.226 4.245 4.340 0.218 0.000 0.204 606 Q C 1.813 177.356 176.000 -0.762 0.000 0.984 606 Q CA 1.990 57.529 55.803 -0.440 0.000 0.846 606 Q CB -0.122 28.405 28.738 -0.352 0.000 0.902 606 Q HN 0.654 nan 8.270 nan 0.000 0.421 607 H N -1.329 117.202 119.070 -0.900 0.000 2.395 607 H HA -0.102 4.584 4.556 0.218 0.000 0.299 607 H C 1.897 176.932 175.328 -0.488 0.000 1.070 607 H CA 0.650 56.063 56.048 -1.059 0.000 1.356 607 H CB -0.076 29.380 29.762 -0.511 0.000 1.401 607 H HN 0.311 nan 8.280 nan 0.000 0.524 608 F N 2.637 122.421 119.950 -0.276 0.000 2.120 608 F HA -0.232 4.425 4.527 0.217 0.000 0.300 608 F C 2.137 177.808 175.800 -0.215 0.000 1.095 608 F CA 1.328 59.203 58.000 -0.208 0.000 1.249 608 F CB 0.003 38.929 39.000 -0.123 0.000 0.995 608 F HN 0.014 nan 8.300 nan 0.000 0.480 609 E N -0.132 119.923 120.200 -0.242 0.000 2.204 609 E HA -0.203 4.278 4.350 0.218 0.000 0.195 609 E C 2.133 178.673 176.600 -0.100 0.000 0.990 609 E CA 1.195 57.468 56.400 -0.212 0.000 0.821 609 E CB -0.663 29.018 29.700 -0.033 0.000 0.750 609 E HN 0.574 nan 8.360 nan 0.000 0.477 610 W N 0.856 122.097 121.300 -0.098 0.000 2.408 610 W HA 0.004 4.794 4.660 0.217 0.000 0.311 610 W C 2.299 178.711 176.519 -0.178 0.000 1.190 610 W CA 0.217 57.540 57.345 -0.036 0.000 1.321 610 W CB -1.377 28.115 29.460 0.053 0.000 1.143 610 W HN 0.047 nan 8.180 nan 0.000 0.501 611 L N -0.081 121.084 121.223 -0.097 0.000 2.046 611 L HA -0.184 4.287 4.340 0.218 0.000 0.208 611 L C 2.440 178.892 176.870 -0.696 0.000 1.077 611 L CA 1.007 55.543 54.840 -0.506 0.000 0.747 611 L CB -1.346 40.544 42.059 -0.283 0.000 0.896 611 L HN -0.206 nan 8.230 nan 0.000 0.432 612 V N -0.066 119.407 119.914 -0.734 0.000 2.720 612 V HA -0.251 4.000 4.120 0.218 0.000 0.256 612 V C 2.370 178.242 176.094 -0.370 0.000 1.082 612 V CA 1.693 63.560 62.300 -0.720 0.000 1.101 612 V CB -0.332 30.778 31.823 -1.188 0.000 0.693 612 V HN 0.423 nan 8.190 nan 0.000 0.479 613 K N -0.494 119.758 120.400 -0.247 0.000 2.217 613 K HA -0.100 4.351 4.320 0.218 0.000 0.202 613 K C 1.648 178.281 176.600 0.055 0.000 1.051 613 K CA 1.877 58.143 56.287 -0.035 0.000 0.952 613 K CB -0.096 32.451 32.500 0.079 0.000 0.736 613 K HN 0.873 nan 8.250 nan 0.000 0.453 614 Y N -2.532 117.760 120.300 -0.013 0.000 2.471 614 Y HA 0.333 5.014 4.550 0.218 0.000 0.249 614 Y C 0.414 176.250 175.900 -0.107 0.000 1.116 614 Y CA -0.830 57.239 58.100 -0.050 0.000 1.240 614 Y CB -0.056 38.444 38.460 0.066 0.000 1.251 614 Y HN -0.266 nan 8.280 nan 0.000 0.527 615 S N 3.943 119.447 115.700 -0.327 0.000 2.737 615 S HA 0.036 4.637 4.470 0.218 0.000 0.315 615 S C -1.431 173.124 174.600 -0.074 0.000 1.236 615 S CA -0.712 57.388 58.200 -0.166 0.000 1.093 615 S CB 0.542 63.741 63.200 -0.001 0.000 0.832 615 S HN 0.234 nan 8.310 nan 0.000 0.507 616 P HA -0.120 nan 4.420 nan 0.000 0.215 616 P C 1.531 178.736 177.300 -0.158 0.000 1.153 616 P CA 0.489 63.406 63.100 -0.306 0.000 0.853 616 P CB 0.057 31.276 31.700 -0.803 0.000 0.788 617 L N -1.154 119.926 121.223 -0.239 0.000 2.191 617 L HA -0.153 4.318 4.340 0.218 0.000 0.212 617 L C 1.295 177.970 176.870 -0.324 0.000 1.103 617 L CA 2.061 56.783 54.840 -0.197 0.000 0.769 617 L CB -1.208 40.608 42.059 -0.406 0.000 0.908 617 L HN 0.107 nan 8.230 nan 0.000 0.438 618 H N -1.910 117.188 119.070 0.046 0.000 2.594 618 H HA 0.330 5.020 4.556 0.222 0.000 0.279 618 H C 0.512 175.870 175.328 0.049 0.000 1.042 618 H CA 0.128 56.196 56.048 0.034 0.000 1.177 618 H CB 0.107 29.844 29.762 -0.041 0.000 1.524 618 H HN 0.275 nan 8.280 nan 0.000 0.537 619 N N 0.600 119.382 118.700 0.137 0.000 2.377 619 N HA 0.088 4.959 4.740 0.218 0.000 0.259 619 N C -0.816 174.808 175.510 0.189 0.000 1.332 619 N CA 0.119 53.252 53.050 0.138 0.000 0.877 619 N CB 1.932 40.477 38.487 0.097 0.000 1.299 619 N HN -0.019 nan 8.380 nan 0.000 0.501 620 V N 1.609 121.640 119.914 0.196 0.000 2.470 620 V HA 0.186 4.437 4.120 0.218 0.000 0.276 620 V C 0.370 176.544 176.094 0.134 0.000 1.040 620 V CA 0.248 62.660 62.300 0.186 0.000 1.008 620 V CB 0.699 32.571 31.823 0.081 0.000 0.990 620 V HN 0.114 nan 8.190 nan 0.000 0.477 621 K N 4.814 125.325 120.400 0.185 0.000 2.550 621 K HA 0.472 4.923 4.320 0.218 0.000 0.252 621 K C -0.985 175.726 176.600 0.184 0.000 0.943 621 K CA -0.839 55.535 56.287 0.145 0.000 0.806 621 K CB 1.573 34.162 32.500 0.149 0.000 1.289 621 K HN 0.542 nan 8.250 nan 0.000 0.435 622 L N 5.152 126.428 121.223 0.089 0.000 2.578 622 L HA 0.070 4.541 4.340 0.218 0.000 0.279 622 L C -1.919 175.043 176.870 0.154 0.000 1.227 622 L CA -1.298 53.605 54.840 0.105 0.000 0.900 622 L CB -0.072 42.011 42.059 0.040 0.000 1.144 622 L HN 0.504 nan 8.230 nan 0.000 0.496 623 P HA 0.004 nan 4.420 nan 0.000 0.265 623 P C 0.602 177.949 177.300 0.079 0.000 1.193 623 P CA -0.074 63.102 63.100 0.126 0.000 0.765 623 P CB 0.758 32.527 31.700 0.115 0.000 0.823 624 E N 1.340 121.576 120.200 0.059 0.000 2.077 624 E HA -0.080 4.401 4.350 0.218 0.000 0.193 624 E C 1.117 177.738 176.600 0.035 0.000 0.989 624 E CA 1.332 57.758 56.400 0.044 0.000 0.800 624 E CB -0.685 29.037 29.700 0.037 0.000 0.746 624 E HN 0.718 nan 8.360 nan 0.000 0.452 625 A N 1.745 124.584 122.820 0.031 0.000 2.440 625 A HA 0.176 4.627 4.320 0.218 0.000 0.251 625 A C 0.713 178.312 177.584 0.026 0.000 1.089 625 A CA -0.220 51.831 52.037 0.023 0.000 0.779 625 A CB 0.191 19.200 19.000 0.016 0.000 1.022 625 A HN 0.106 nan 8.150 nan 0.000 0.492 626 D N 1.169 121.581 120.400 0.020 0.000 2.218 626 D HA -0.146 4.625 4.640 0.218 0.000 0.204 626 D C 1.039 177.351 176.300 0.020 0.000 0.976 626 D CA 1.854 55.866 54.000 0.020 0.000 0.853 626 D CB 0.004 40.813 40.800 0.014 0.000 0.939 626 D HN 0.787 nan 8.370 nan 0.000 0.481 627 D N -0.215 120.194 120.400 0.016 0.000 2.340 627 D HA -0.029 4.742 4.640 0.218 0.000 0.220 627 D C 0.450 176.761 176.300 0.018 0.000 1.039 627 D CA -0.052 53.956 54.000 0.014 0.000 0.866 627 D CB -0.125 40.679 40.800 0.006 0.000 0.913 627 D HN 0.202 nan 8.370 nan 0.000 0.523 628 I N 1.257 121.843 120.570 0.026 0.000 2.406 628 I HA 0.248 4.549 4.170 0.218 0.000 0.290 628 I C 0.006 176.163 176.117 0.066 0.000 0.999 628 I CA -0.899 60.420 61.300 0.033 0.000 1.124 628 I CB 1.714 39.726 38.000 0.020 0.000 1.289 628 I HN -0.026 nan 8.210 nan 0.000 0.441 629 Q N 4.540 124.390 119.800 0.083 0.000 2.495 629 Q HA 0.504 4.975 4.340 0.218 0.000 0.283 629 Q C -1.409 174.712 176.000 0.201 0.000 1.097 629 Q CA -0.927 54.963 55.803 0.144 0.000 0.836 629 Q CB 1.500 30.306 28.738 0.113 0.000 1.426 629 Q HN 0.365 nan 8.270 nan 0.000 0.459 630 Y N 1.422 121.750 120.300 0.046 0.000 2.379 630 Y HA 0.226 4.914 4.550 0.230 0.000 0.337 630 Y C -1.896 174.053 175.900 0.082 0.000 1.238 630 Y CA -1.713 56.426 58.100 0.064 0.000 1.405 630 Y CB 0.283 38.769 38.460 0.043 0.000 1.310 630 Y HN 0.535 nan 8.280 nan 0.000 0.569 631 P HA 0.014 nan 4.420 nan 0.000 0.272 631 P C -0.662 176.763 177.300 0.209 0.000 1.240 631 P CA -0.249 62.961 63.100 0.182 0.000 0.791 631 P CB 0.554 32.370 31.700 0.192 0.000 0.978 632 S N 0.931 116.740 115.700 0.181 0.000 2.552 632 S HA 0.178 4.779 4.470 0.218 0.000 0.289 632 S C 0.459 175.273 174.600 0.357 0.000 1.304 632 S CA 0.264 58.601 58.200 0.228 0.000 1.063 632 S CB -0.557 62.679 63.200 0.060 0.000 0.848 632 S HN 0.329 nan 8.310 nan 0.000 0.499 633 M N 3.173 123.001 119.600 0.381 0.000 2.393 633 M HA 0.495 5.106 4.480 0.218 0.000 0.299 633 M C -1.386 174.894 176.300 -0.033 0.000 1.103 633 M CA -0.729 54.695 55.300 0.206 0.000 0.910 633 M CB 1.943 34.599 32.600 0.093 0.000 1.659 633 M HN 0.438 nan 8.290 nan 0.000 0.445 634 L N 4.584 125.609 121.223 -0.329 0.000 2.376 634 L HA 0.645 5.116 4.340 0.218 0.000 0.275 634 L C -1.773 174.929 176.870 -0.279 0.000 0.987 634 L CA -0.274 54.196 54.840 -0.616 0.000 0.828 634 L CB 1.486 42.744 42.059 -1.334 0.000 1.249 634 L HN 0.669 nan 8.230 nan 0.000 0.409 635 L N 6.063 127.180 121.223 -0.176 0.000 2.295 635 L HA 0.536 5.007 4.340 0.218 0.000 0.285 635 L C -0.784 176.049 176.870 -0.062 0.000 1.035 635 L CA -0.611 54.189 54.840 -0.067 0.000 0.806 635 L CB 1.409 43.472 42.059 0.008 0.000 1.214 635 L HN 0.514 nan 8.230 nan 0.000 0.426 636 L N 2.975 124.177 121.223 -0.034 0.000 2.325 636 L HA 0.658 5.129 4.340 0.218 0.000 0.281 636 L C -0.031 176.849 176.870 0.015 0.000 1.004 636 L CA -0.055 54.785 54.840 0.001 0.000 0.823 636 L CB 2.003 44.058 42.059 -0.006 0.000 1.236 636 L HN 0.635 nan 8.230 nan 0.000 0.415 637 T N 1.711 116.278 114.554 0.021 0.000 2.654 637 T HA 0.910 5.391 4.350 0.218 0.000 0.289 637 T C -1.737 172.977 174.700 0.023 0.000 1.062 637 T CA -0.172 61.948 62.100 0.033 0.000 1.041 637 T CB 2.086 70.983 68.868 0.048 0.000 1.417 637 T HN 0.711 nan 8.240 nan 0.000 0.510 638 A N 0.639 123.487 122.820 0.046 0.000 2.606 638 A HA 0.607 5.058 4.320 0.218 0.000 0.293 638 A C 0.040 177.667 177.584 0.071 0.000 1.082 638 A CA -0.051 52.018 52.037 0.053 0.000 0.685 638 A CB 1.300 20.352 19.000 0.086 0.000 1.284 638 A HN 0.852 nan 8.150 nan 0.000 0.408 639 D N -0.507 119.941 120.400 0.080 0.000 2.347 639 D HA -0.049 4.722 4.640 0.218 0.000 0.215 639 D C 0.459 176.726 176.300 -0.056 0.000 0.976 639 D CA 1.505 55.517 54.000 0.021 0.000 0.884 639 D CB -0.247 40.556 40.800 0.005 0.000 0.915 639 D HN 0.601 nan 8.370 nan 0.000 0.526 640 H N -0.536 118.567 119.070 0.056 0.000 2.486 640 H HA 0.219 4.906 4.556 0.219 0.000 0.284 640 H C -0.552 174.831 175.328 0.091 0.000 1.103 640 H CA -0.630 55.463 56.048 0.075 0.000 1.089 640 H CB 0.145 29.954 29.762 0.078 0.000 1.603 640 H HN -0.030 nan 8.280 nan 0.000 0.557 641 D N 1.771 122.275 120.400 0.172 0.000 2.455 641 D HA -0.048 4.723 4.640 0.218 0.000 0.234 641 D C 0.325 176.708 176.300 0.138 0.000 1.224 641 D CA -0.036 54.072 54.000 0.181 0.000 0.999 641 D CB 0.182 41.108 40.800 0.209 0.000 1.072 641 D HN 0.440 nan 8.370 nan 0.000 0.514 642 D N 1.863 122.334 120.400 0.119 0.000 2.340 642 D HA -0.060 4.711 4.640 0.218 0.000 0.220 642 D C 1.583 177.926 176.300 0.071 0.000 1.039 642 D CA -0.077 53.969 54.000 0.077 0.000 0.866 642 D CB 0.206 41.033 40.800 0.045 0.000 0.913 642 D HN 0.181 nan 8.370 nan 0.000 0.523 643 R N 0.590 121.121 120.500 0.051 0.000 2.052 643 R HA 0.135 4.606 4.340 0.218 0.000 0.226 643 R C 0.073 176.459 176.300 0.144 0.000 1.145 643 R CA 0.909 57.005 56.100 -0.006 0.000 0.952 643 R CB -0.180 29.869 30.300 -0.419 0.000 0.847 643 R HN 0.032 nan 8.270 nan 0.000 0.431 644 V N 3.359 123.315 119.914 0.070 0.000 2.275 644 V HA 0.255 4.506 4.120 0.218 0.000 0.272 644 V C -0.478 175.783 176.094 0.278 0.000 1.028 644 V CA -1.037 61.420 62.300 0.263 0.000 0.810 644 V CB 1.067 32.962 31.823 0.121 0.000 1.043 644 V HN 0.241 nan 8.190 nan 0.000 0.453 645 V N 4.572 124.670 119.914 0.307 0.000 2.694 645 V HA 0.158 4.409 4.120 0.218 0.000 0.306 645 V C -0.806 175.369 176.094 0.134 0.000 1.054 645 V CA -0.649 61.735 62.300 0.139 0.000 1.161 645 V CB 0.315 32.117 31.823 -0.036 0.000 0.916 645 V HN 0.634 nan 8.190 nan 0.000 0.490 646 P HA -0.120 nan 4.420 nan 0.000 0.225 646 P C 1.573 178.865 177.300 -0.012 0.000 1.148 646 P CA 1.111 64.240 63.100 0.047 0.000 0.779 646 P CB -0.034 31.679 31.700 0.022 0.000 0.780 647 L N -2.461 118.687 121.223 -0.126 0.000 2.137 647 L HA -0.192 4.279 4.340 0.218 0.000 0.213 647 L C 2.436 179.195 176.870 -0.185 0.000 1.085 647 L CA 1.964 56.665 54.840 -0.231 0.000 0.760 647 L CB -2.374 39.453 42.059 -0.386 0.000 0.893 647 L HN -0.024 nan 8.230 nan 0.000 0.434 648 H N 0.354 119.391 119.070 -0.054 0.000 2.289 648 H HA -0.109 4.578 4.556 0.218 0.000 0.296 648 H C 2.413 177.751 175.328 0.016 0.000 1.091 648 H CA 1.998 58.045 56.048 -0.002 0.000 1.274 648 H CB -0.226 29.559 29.762 0.039 0.000 1.364 648 H HN 0.505 nan 8.280 nan 0.000 0.490 649 S N 0.568 116.365 115.700 0.162 0.000 2.387 649 S HA -0.040 4.561 4.470 0.218 0.000 0.226 649 S C 2.520 177.178 174.600 0.097 0.000 1.026 649 S CA 0.402 58.691 58.200 0.149 0.000 0.972 649 S CB -0.136 63.130 63.200 0.109 0.000 0.814 649 S HN 0.227 nan 8.310 nan 0.000 0.477 650 L N 1.170 122.402 121.223 0.014 0.000 2.017 650 L HA -0.157 4.314 4.340 0.218 0.000 0.208 650 L C 2.406 179.140 176.870 -0.226 0.000 1.073 650 L CA 1.415 56.216 54.840 -0.066 0.000 0.745 650 L CB -0.608 41.300 42.059 -0.252 0.000 0.894 650 L HN 0.253 nan 8.230 nan 0.000 0.432 651 K N -0.629 119.636 120.400 -0.225 0.000 2.097 651 K HA -0.179 4.272 4.320 0.218 0.000 0.206 651 K C 2.101 178.667 176.600 -0.057 0.000 1.049 651 K CA 1.294 57.453 56.287 -0.213 0.000 0.933 651 K CB -0.262 32.156 32.500 -0.138 0.000 0.717 651 K HN 0.054 nan 8.250 nan 0.000 0.442 652 F N 1.644 121.516 119.950 -0.129 0.000 2.102 652 F HA -0.156 4.509 4.527 0.230 0.000 0.298 652 F C 2.001 177.736 175.800 -0.109 0.000 1.105 652 F CA 0.828 58.771 58.000 -0.095 0.000 1.239 652 F CB -0.334 38.635 39.000 -0.052 0.000 0.991 652 F HN -0.124 nan 8.300 nan 0.000 0.474 653 I N 0.437 120.918 120.570 -0.148 0.000 2.315 653 I HA -0.106 4.195 4.170 0.218 0.000 0.248 653 I C 2.421 178.379 176.117 -0.265 0.000 1.117 653 I CA 1.444 62.589 61.300 -0.259 0.000 1.404 653 I CB -1.011 36.914 38.000 -0.125 0.000 1.071 653 I HN 0.135 nan 8.210 nan 0.000 0.419 654 A N -0.788 121.882 122.820 -0.250 0.000 1.908 654 A HA -0.231 4.220 4.320 0.218 0.000 0.218 654 A C 2.351 179.649 177.584 -0.478 0.000 1.181 654 A CA 2.558 54.291 52.037 -0.506 0.000 0.627 654 A CB -1.353 16.926 19.000 -1.201 0.000 0.818 654 A HN 0.451 nan 8.150 nan 0.000 0.445 655 T N 0.385 114.758 114.554 -0.303 0.000 2.737 655 T HA -0.052 4.429 4.350 0.218 0.000 0.265 655 T C 1.844 176.476 174.700 -0.113 0.000 1.038 655 T CA 1.376 63.475 62.100 -0.002 0.000 1.144 655 T CB -0.398 68.520 68.868 0.084 0.000 0.866 655 T HN 0.348 nan 8.240 nan 0.000 0.434 656 L N 0.785 121.812 121.223 -0.327 0.000 2.012 656 L HA -0.201 4.270 4.340 0.218 0.000 0.210 656 L C 2.938 179.588 176.870 -0.367 0.000 1.073 656 L CA 1.580 56.163 54.840 -0.428 0.000 0.748 656 L CB -0.579 41.130 42.059 -0.584 0.000 0.891 656 L HN 0.311 nan 8.230 nan 0.000 0.431 657 Q N -1.622 117.941 119.800 -0.395 0.000 2.119 657 Q HA -0.236 4.235 4.340 0.218 0.000 0.201 657 Q C 2.028 177.899 176.000 -0.215 0.000 0.972 657 Q CA 1.695 57.188 55.803 -0.517 0.000 0.847 657 Q CB -0.167 28.142 28.738 -0.716 0.000 0.903 657 Q HN 0.468 nan 8.270 nan 0.000 0.433 658 Y N 0.753 120.946 120.300 -0.177 0.000 2.176 658 Y HA -0.166 4.482 4.550 0.164 0.000 0.291 658 Y C 1.901 177.772 175.900 -0.047 0.000 1.122 658 Y CA 1.117 59.193 58.100 -0.040 0.000 1.128 658 Y CB 0.061 38.574 38.460 0.088 0.000 1.005 658 Y HN -0.008 nan 8.280 nan 0.000 0.509 659 I N -0.973 119.570 120.570 -0.046 0.000 2.233 659 I HA -0.172 4.129 4.170 0.218 0.000 0.243 659 I C 2.088 178.079 176.117 -0.209 0.000 1.093 659 I CA 1.187 62.404 61.300 -0.139 0.000 1.380 659 I CB -1.102 36.881 38.000 -0.028 0.000 1.067 659 I HN 0.176 nan 8.210 nan 0.000 0.413 660 V N 0.403 120.162 119.914 -0.259 0.000 2.672 660 V HA 0.145 4.396 4.120 0.218 0.000 0.242 660 V C 2.553 178.543 176.094 -0.174 0.000 1.059 660 V CA 1.254 63.383 62.300 -0.285 0.000 1.081 660 V CB -0.765 30.716 31.823 -0.571 0.000 0.752 660 V HN 0.400 nan 8.190 nan 0.000 0.472 661 G N 0.383 109.079 108.800 -0.173 0.000 2.450 661 G HA2 -0.226 3.865 3.960 0.218 0.000 0.220 661 G HA3 -0.226 3.865 3.960 0.218 0.000 0.220 661 G C 1.670 176.607 174.900 0.061 0.000 1.130 661 G CA 0.528 45.620 45.100 -0.013 0.000 0.760 661 G HN 0.421 nan 8.290 nan 0.000 0.557 662 R N 0.771 121.245 120.500 -0.044 0.000 2.280 662 R HA 0.057 4.528 4.340 0.218 0.000 0.207 662 R C 1.272 177.540 176.300 -0.054 0.000 1.043 662 R CA 0.529 56.600 56.100 -0.049 0.000 1.006 662 R CB -0.069 30.133 30.300 -0.164 0.000 0.885 662 R HN 0.443 nan 8.270 nan 0.000 0.467 663 S N 0.105 115.769 115.700 -0.059 0.000 2.564 663 S HA 0.200 4.800 4.470 0.218 0.000 0.278 663 S C 1.376 175.966 174.600 -0.018 0.000 1.333 663 S CA -0.116 58.058 58.200 -0.043 0.000 1.048 663 S CB 1.706 64.882 63.200 -0.041 0.000 0.900 663 S HN 0.346 nan 8.310 nan 0.000 0.505 664 R N 3.213 123.703 120.500 -0.016 0.000 2.120 664 R HA -0.093 4.378 4.340 0.218 0.000 0.234 664 R C 2.095 178.393 176.300 -0.003 0.000 1.123 664 R CA 2.027 58.121 56.100 -0.010 0.000 0.975 664 R CB -1.486 28.809 30.300 -0.010 0.000 0.866 664 R HN 0.992 nan 8.270 nan 0.000 0.446 665 K N 0.346 120.748 120.400 0.004 0.000 2.432 665 K HA -0.044 4.406 4.320 0.218 0.000 0.196 665 K C 0.857 177.472 176.600 0.025 0.000 1.038 665 K CA 0.557 56.853 56.287 0.015 0.000 0.986 665 K CB 0.186 32.700 32.500 0.022 0.000 0.782 665 K HN 0.371 nan 8.250 nan 0.000 0.485 666 Q N 1.848 121.663 119.800 0.024 0.000 2.344 666 Q HA 0.122 4.593 4.340 0.218 0.000 0.253 666 Q C -0.344 175.676 176.000 0.032 0.000 1.050 666 Q CA 0.039 55.866 55.803 0.041 0.000 0.912 666 Q CB 0.820 29.579 28.738 0.034 0.000 1.258 666 Q HN 0.220 nan 8.270 nan 0.000 0.443 667 N N 2.721 121.443 118.700 0.037 0.000 2.273 667 N HA 0.071 4.942 4.740 0.218 0.000 0.192 667 N C -0.680 174.852 175.510 0.038 0.000 1.132 667 N CA -0.002 53.058 53.050 0.017 0.000 0.887 667 N CB 0.448 38.941 38.487 0.010 0.000 1.048 667 N HN 0.439 nan 8.380 nan 0.000 0.490 668 N N 2.994 121.738 118.700 0.074 0.000 2.520 668 N HA 0.181 5.052 4.740 0.218 0.000 0.273 668 N C -2.358 173.232 175.510 0.134 0.000 1.155 668 N CA -0.872 52.237 53.050 0.098 0.000 0.967 668 N CB 0.732 39.289 38.487 0.117 0.000 1.092 668 N HN 0.149 nan 8.380 nan 0.000 0.457 669 P HA 0.206 nan 4.420 nan 0.000 0.274 669 P C -0.727 176.723 177.300 0.251 0.000 1.231 669 P CA -0.153 63.080 63.100 0.222 0.000 0.790 669 P CB 0.939 32.658 31.700 0.031 0.000 0.951 670 L N 3.068 124.457 121.223 0.277 0.000 2.427 670 L HA 0.482 4.953 4.340 0.218 0.000 0.264 670 L C -0.098 176.769 176.870 -0.004 0.000 0.989 670 L CA -0.288 54.589 54.840 0.063 0.000 0.865 670 L CB 0.933 42.928 42.059 -0.106 0.000 1.209 670 L HN 0.217 nan 8.230 nan 0.000 0.430 671 L N 3.668 124.843 121.223 -0.079 0.000 2.354 671 L HA 0.663 5.134 4.340 0.218 0.000 0.264 671 L C -0.840 175.921 176.870 -0.182 0.000 1.008 671 L CA -0.709 54.041 54.840 -0.151 0.000 0.819 671 L CB 3.257 45.184 42.059 -0.220 0.000 1.339 671 L HN 0.469 nan 8.230 nan 0.000 0.420 672 I N 0.367 120.847 120.570 -0.150 0.000 2.689 672 I HA 0.426 4.727 4.170 0.218 0.000 0.299 672 I C -1.261 174.832 176.117 -0.039 0.000 1.059 672 I CA -0.352 60.888 61.300 -0.100 0.000 1.055 672 I CB 2.247 40.203 38.000 -0.072 0.000 1.243 672 I HN 0.633 nan 8.210 nan 0.000 0.425 673 H N 6.581 125.585 119.070 -0.110 0.000 2.589 673 H HA 0.514 5.200 4.556 0.216 0.000 0.351 673 H C -1.836 173.470 175.328 -0.038 0.000 1.074 673 H CA -0.626 55.376 56.048 -0.076 0.000 1.203 673 H CB 2.105 31.822 29.762 -0.074 0.000 1.558 673 H HN 0.355 nan 8.280 nan 0.000 0.522 674 V N 5.553 125.123 119.914 -0.573 0.000 2.313 674 V HA 0.054 4.305 4.120 0.218 0.000 0.278 674 V C 0.261 176.059 176.094 -0.494 0.000 1.017 674 V CA -0.755 61.327 62.300 -0.365 0.000 0.823 674 V CB 1.086 32.807 31.823 -0.169 0.000 1.010 674 V HN 0.732 nan 8.190 nan 0.000 0.443 675 D N 3.380 123.620 120.400 -0.266 0.000 2.358 675 D HA 0.430 5.201 4.640 0.218 0.000 0.244 675 D C 0.454 176.749 176.300 -0.007 0.000 1.163 675 D CA 0.127 54.078 54.000 -0.083 0.000 0.945 675 D CB 1.607 42.454 40.800 0.078 0.000 1.152 675 D HN 0.674 nan 8.370 nan 0.000 0.451 676 T N -1.332 113.246 114.554 0.040 0.000 2.945 676 T HA 0.396 4.877 4.350 0.218 0.000 0.286 676 T C 0.086 174.832 174.700 0.077 0.000 1.025 676 T CA -0.890 61.258 62.100 0.079 0.000 1.039 676 T CB 1.079 69.987 68.868 0.066 0.000 1.068 676 T HN 0.486 nan 8.240 nan 0.000 0.497 677 K N -0.437 120.013 120.400 0.082 0.000 3.035 677 K HA -0.094 4.357 4.320 0.218 0.000 0.262 677 K C -0.048 176.524 176.600 -0.048 0.000 1.024 677 K CA 0.638 56.886 56.287 -0.065 0.000 0.748 677 K CB -2.062 30.411 32.500 -0.045 0.000 1.247 677 K HN 1.042 nan 8.250 nan 0.000 0.482 678 A N -0.871 121.972 122.820 0.037 0.000 2.594 678 A HA 0.849 5.300 4.320 0.218 0.000 0.291 678 A C 0.177 177.838 177.584 0.127 0.000 1.105 678 A CA -0.089 51.982 52.037 0.058 0.000 0.694 678 A CB 1.994 21.030 19.000 0.060 0.000 1.291 678 A HN 0.249 nan 8.150 nan 0.000 0.410 679 G N -1.232 107.640 108.800 0.119 0.000 3.259 679 G HA2 0.411 4.502 3.960 0.218 0.000 0.178 679 G HA3 0.411 4.502 3.960 0.218 0.000 0.178 679 G C 0.476 175.477 174.900 0.168 0.000 1.129 679 G CA 0.468 45.668 45.100 0.168 0.000 0.816 679 G HN 0.902 nan 8.290 nan 0.000 0.634 680 H N -0.648 118.469 119.070 0.077 0.000 2.421 680 H HA 0.154 4.840 4.556 0.217 0.000 0.298 680 H C 1.897 177.253 175.328 0.047 0.000 1.087 680 H CA 2.795 58.880 56.048 0.062 0.000 1.330 680 H CB 0.269 30.071 29.762 0.065 0.000 1.388 680 H HN 0.813 nan 8.280 nan 0.000 0.526 681 G N -1.970 106.861 108.800 0.053 0.000 3.611 681 G HA2 -0.060 4.031 3.960 0.218 0.000 0.217 681 G HA3 -0.060 4.031 3.960 0.218 0.000 0.217 681 G C 0.266 175.183 174.900 0.029 0.000 1.023 681 G CA -0.116 44.979 45.100 -0.008 0.000 0.887 681 G HN 0.586 nan 8.290 nan 0.000 0.420 682 A N 0.774 123.633 122.820 0.064 0.000 2.546 682 A HA 0.548 4.999 4.320 0.218 0.000 0.243 682 A C 1.924 179.539 177.584 0.051 0.000 1.063 682 A CA 1.858 53.930 52.037 0.059 0.000 0.757 682 A CB -0.380 18.668 19.000 0.080 0.000 0.991 682 A HN 2.403 nan 8.150 nan 0.000 0.503 683 G N 1.325 110.147 108.800 0.037 0.000 2.162 683 G HA2 -0.284 3.807 3.960 0.218 0.000 0.260 683 G HA3 -0.284 3.807 3.960 0.218 0.000 0.260 683 G C 0.373 175.289 174.900 0.026 0.000 0.976 683 G CA 0.714 45.833 45.100 0.033 0.000 0.655 683 G HN 1.080 nan 8.290 nan 0.000 0.533 684 K N 1.813 122.227 120.400 0.023 0.000 2.451 684 K HA 0.308 4.759 4.320 0.218 0.000 0.280 684 K C -1.556 175.050 176.600 0.011 0.000 1.020 684 K CA -1.003 55.294 56.287 0.016 0.000 1.008 684 K CB 0.646 33.153 32.500 0.011 0.000 0.917 684 K HN 0.162 nan 8.250 nan 0.000 0.478 685 P HA -0.015 nan 4.420 nan 0.000 0.271 685 P C 0.188 177.488 177.300 -0.001 0.000 1.218 685 P CA -0.175 62.930 63.100 0.008 0.000 0.780 685 P CB 0.832 32.537 31.700 0.008 0.000 0.901 686 T N 2.160 116.718 114.554 0.007 0.000 2.649 686 T HA -0.270 4.211 4.350 0.218 0.000 0.268 686 T C 1.861 176.543 174.700 -0.031 0.000 1.036 686 T CA 2.540 64.634 62.100 -0.009 0.000 1.157 686 T CB -0.808 68.099 68.868 0.065 0.000 0.861 686 T HN 0.573 nan 8.240 nan 0.000 0.445 687 A N 1.444 124.261 122.820 -0.004 0.000 1.908 687 A HA -0.165 4.286 4.320 0.218 0.000 0.218 687 A C 2.285 179.866 177.584 -0.006 0.000 1.181 687 A CA 1.777 53.813 52.037 -0.002 0.000 0.627 687 A CB -0.448 18.557 19.000 0.008 0.000 0.818 687 A HN 0.502 nan 8.150 nan 0.000 0.445 688 K N -0.577 119.821 120.400 -0.004 0.000 2.103 688 K HA -0.007 4.444 4.320 0.218 0.000 0.204 688 K C 1.860 178.454 176.600 -0.010 0.000 1.052 688 K CA 1.152 57.441 56.287 0.004 0.000 0.945 688 K CB -0.273 32.236 32.500 0.015 0.000 0.722 688 K HN 0.313 nan 8.250 nan 0.000 0.443 689 V N 1.943 121.834 119.914 -0.038 0.000 2.343 689 V HA -0.259 3.992 4.120 0.218 0.000 0.247 689 V C 2.163 178.218 176.094 -0.065 0.000 1.051 689 V CA 1.653 63.913 62.300 -0.067 0.000 1.036 689 V CB -0.391 31.351 31.823 -0.136 0.000 0.654 689 V HN 0.276 nan 8.190 nan 0.000 0.451 690 I N -0.349 120.175 120.570 -0.076 0.000 2.226 690 I HA -0.179 4.122 4.170 0.218 0.000 0.245 690 I C 2.655 178.793 176.117 0.034 0.000 1.100 690 I CA 1.261 62.546 61.300 -0.026 0.000 1.374 690 I CB -0.420 37.564 38.000 -0.026 0.000 1.057 690 I HN 0.313 nan 8.210 nan 0.000 0.413 691 E N 0.590 120.799 120.200 0.015 0.000 2.077 691 E HA -0.276 4.205 4.350 0.218 0.000 0.193 691 E C 1.943 178.545 176.600 0.003 0.000 0.989 691 E CA 1.257 57.665 56.400 0.013 0.000 0.800 691 E CB -0.279 29.423 29.700 0.003 0.000 0.746 691 E HN 0.561 nan 8.360 nan 0.000 0.452 692 E N 0.767 120.970 120.200 0.004 0.000 2.051 692 E HA -0.154 4.327 4.350 0.218 0.000 0.192 692 E C 2.208 178.808 176.600 0.001 0.000 0.991 692 E CA 1.828 58.225 56.400 -0.004 0.000 0.799 692 E CB 0.102 29.805 29.700 0.005 0.000 0.748 692 E HN 0.159 nan 8.360 nan 0.000 0.449 693 V N -1.260 118.684 119.914 0.050 0.000 2.515 693 V HA -0.149 4.102 4.120 0.218 0.000 0.250 693 V C 2.178 178.301 176.094 0.048 0.000 1.058 693 V CA 1.827 64.199 62.300 0.121 0.000 1.064 693 V CB -0.491 31.487 31.823 0.258 0.000 0.675 693 V HN 0.119 nan 8.190 nan 0.000 0.461 694 S N 0.753 116.496 115.700 0.073 0.000 2.368 694 S HA -0.185 4.416 4.470 0.218 0.000 0.225 694 S C 1.708 176.280 174.600 -0.048 0.000 1.030 694 S CA 1.737 59.950 58.200 0.022 0.000 0.999 694 S CB -0.566 62.717 63.200 0.139 0.000 0.844 694 S HN 0.688 nan 8.310 nan 0.000 0.459 695 D N 1.479 121.856 120.400 -0.039 0.000 2.104 695 D HA -0.068 4.703 4.640 0.218 0.000 0.194 695 D C 1.918 178.195 176.300 -0.039 0.000 0.994 695 D CA 1.113 55.086 54.000 -0.045 0.000 0.830 695 D CB -0.324 40.416 40.800 -0.099 0.000 0.959 695 D HN 0.362 nan 8.370 nan 0.000 0.452 696 M N -0.604 118.923 119.600 -0.122 0.000 2.065 696 M HA -0.145 4.466 4.480 0.218 0.000 0.259 696 M C 2.009 178.117 176.300 -0.320 0.000 1.069 696 M CA 1.366 56.523 55.300 -0.238 0.000 1.110 696 M CB -0.329 32.031 32.600 -0.399 0.000 1.328 696 M HN -0.044 nan 8.290 nan 0.000 0.405 697 F N -0.063 119.764 119.950 -0.206 0.000 2.456 697 F HA 0.041 4.701 4.527 0.221 0.000 0.298 697 F C 2.514 178.286 175.800 -0.046 0.000 1.104 697 F CA 0.895 58.765 58.000 -0.217 0.000 1.435 697 F CB -0.840 37.775 39.000 -0.641 0.000 1.078 697 F HN 0.095 nan 8.300 nan 0.000 0.546 698 A N -0.250 122.613 122.820 0.072 0.000 1.930 698 A HA -0.195 4.256 4.320 0.218 0.000 0.217 698 A C 2.071 179.757 177.584 0.170 0.000 1.175 698 A CA 1.182 53.287 52.037 0.113 0.000 0.627 698 A CB -1.234 17.809 19.000 0.071 0.000 0.815 698 A HN 0.354 nan 8.150 nan 0.000 0.443 699 F N 0.729 120.713 119.950 0.057 0.000 2.102 699 F HA -0.163 4.493 4.527 0.214 0.000 0.298 699 F C 1.983 177.872 175.800 0.148 0.000 1.105 699 F CA 1.707 59.793 58.000 0.142 0.000 1.239 699 F CB -0.298 38.755 39.000 0.087 0.000 0.991 699 F HN 0.181 nan 8.300 nan 0.000 0.474 700 I N 0.074 120.734 120.570 0.150 0.000 2.163 700 I HA -0.345 3.956 4.170 0.218 0.000 0.243 700 I C 2.697 178.894 176.117 0.132 0.000 1.085 700 I CA 1.327 62.698 61.300 0.119 0.000 1.347 700 I CB -1.026 37.094 38.000 0.200 0.000 1.044 700 I HN 0.223 nan 8.210 nan 0.000 0.408 701 A N 0.717 123.650 122.820 0.189 0.000 1.883 701 A HA -0.277 4.174 4.320 0.218 0.000 0.217 701 A C 2.444 180.077 177.584 0.082 0.000 1.186 701 A CA 2.157 54.304 52.037 0.184 0.000 0.624 701 A CB -0.698 18.433 19.000 0.218 0.000 0.822 701 A HN 0.384 nan 8.150 nan 0.000 0.444 702 R N -0.957 119.550 120.500 0.012 0.000 2.062 702 R HA -0.115 4.356 4.340 0.218 0.000 0.229 702 R C 2.138 178.414 176.300 -0.040 0.000 1.128 702 R CA 1.860 57.921 56.100 -0.064 0.000 0.960 702 R CB -0.630 29.538 30.300 -0.220 0.000 0.855 702 R HN 0.546 nan 8.270 nan 0.000 0.432 703 C N 0.331 119.578 119.300 -0.088 0.000 2.435 703 C HA 0.051 4.642 4.460 0.218 0.000 0.279 703 C C 2.124 177.107 174.990 -0.011 0.000 1.321 703 C CA 0.389 59.355 59.018 -0.088 0.000 1.752 703 C CB -0.565 26.980 27.740 -0.326 0.000 1.959 703 C HN 0.501 nan 8.230 nan 0.000 0.500 704 L N 0.382 121.619 121.223 0.023 0.000 2.640 704 L HA 0.176 4.647 4.340 0.218 0.000 0.230 704 L C 0.542 177.454 176.870 0.070 0.000 1.123 704 L CA 0.106 54.986 54.840 0.067 0.000 0.900 704 L CB -0.545 41.584 42.059 0.117 0.000 1.146 704 L HN 0.291 nan 8.230 nan 0.000 0.484 705 N N 1.348 120.083 118.700 0.058 0.000 2.714 705 N HA -0.161 4.710 4.740 0.218 0.000 0.253 705 N C -0.635 174.924 175.510 0.082 0.000 1.024 705 N CA 0.259 53.344 53.050 0.058 0.000 0.726 705 N CB -1.017 37.494 38.487 0.040 0.000 0.908 705 N HN 0.007 nan 8.380 nan 0.000 0.542 706 V N 1.010 120.995 119.914 0.119 0.000 2.461 706 V HA 0.195 4.446 4.120 0.218 0.000 0.275 706 V C 0.727 176.917 176.094 0.159 0.000 1.047 706 V CA -0.663 61.724 62.300 0.145 0.000 0.955 706 V CB 1.377 33.326 31.823 0.210 0.000 0.988 706 V HN 0.202 nan 8.190 nan 0.000 0.471 707 D N 2.956 123.436 120.400 0.133 0.000 2.341 707 D HA 0.078 4.849 4.640 0.218 0.000 0.245 707 D C -0.120 176.317 176.300 0.228 0.000 1.106 707 D CA -0.244 53.852 54.000 0.161 0.000 0.905 707 D CB 0.977 41.842 40.800 0.108 0.000 1.202 707 D HN 0.623 nan 8.370 nan 0.000 0.426 708 W N 3.359 124.706 121.300 0.078 0.000 2.238 708 W HA 0.268 5.058 4.660 0.218 0.000 0.321 708 W C -0.780 175.790 176.519 0.084 0.000 1.293 708 W CA -0.430 56.972 57.345 0.095 0.000 1.204 708 W CB 0.450 29.959 29.460 0.081 0.000 1.167 708 W HN 0.257 nan 8.180 nan 0.000 0.553 709 I N 9.277 129.639 120.570 -0.347 0.000 2.330 709 I HA 0.150 4.451 4.170 0.218 0.000 0.286 709 I C -1.707 174.229 176.117 -0.302 0.000 1.025 709 I CA -2.124 59.025 61.300 -0.251 0.000 1.197 709 I CB 0.967 38.810 38.000 -0.262 0.000 1.358 709 I HN 0.099 nan 8.210 nan 0.000 0.467 710 P HA 0.000 nan 4.420 nan 0.000 0.216 710 P CA 0.000 63.211 63.100 0.185 0.000 0.800 710 P CB 0.000 31.820 31.700 0.200 0.000 0.726