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 1mok_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVWNARNDHL TINQWATRID EILEAPDGGE VIYNVDENDP REYDAIFIGG DATA SEQUENCE GAAGRFGSAY LRAMGGRQLI VDRWPFLGGS cPHNAcVPHH LFSDCAAELM DATA SEQUENCE LARTFSGQYW FPDMTEKVVG IKEVVDLFRA GRNGPHGIMN FQSKEQLNLE DATA SEQUENCE YILNCPAKVI DNHTVEAAGK VFKAKNLILA VGAGPGTLDV PGVNAKGVFD DATA SEQUENCE HATLVEELDY EPGSTVVVVG GSKTAVEYGC FFNATGRRTV MLVRTEPLKL DATA SEQUENCE IKDNETRAYV LDRMKEQGME IISGSNVTRI EEDANGRVQA VVAMTPNGEM DATA SEQUENCE RIETDFVFLG LGEQPRSAEL AKILGLDLGP KGEVLVNEYL QTSVPNVYAV DATA SEQUENCE GDLIGGPMEM FKARKSGCYA ARNVMGEKIS YTPKNYPDFL HTHYEVSFLG DATA SEQUENCE MGEEEARAAG HEIVTIKMPP DTENGLNVAL PASDRTMLYA FGKGTAHMSG DATA SEQUENCE FQKIVIDAKT RKVLGAHHVG YGAKDAFQYL NVLIKQGLTV DELGDMDELF DATA SEQUENCE LNPTHFIQLS RLRAGSKNLV SL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.664 176.600 0.107 0.000 0.988 2 K CA 0.000 56.332 56.287 0.075 0.000 0.838 2 K CB 0.000 32.529 32.500 0.049 0.000 1.064 3 V N 2.597 122.573 119.914 0.103 0.000 2.378 3 V HA 0.378 4.496 4.120 -0.003 0.000 0.288 3 V C -1.308 174.916 176.094 0.217 0.000 1.016 3 V CA -0.507 61.865 62.300 0.121 0.000 0.840 3 V CB 1.024 32.850 31.823 0.004 0.000 0.994 3 V HN 0.407 nan 8.190 nan 0.000 0.431 4 W N 6.117 127.466 121.300 0.082 0.000 2.291 4 W HA 0.386 5.044 4.660 -0.004 0.000 0.312 4 W C 0.166 176.784 176.519 0.165 0.000 1.061 4 W CA -1.504 55.899 57.345 0.096 0.000 1.296 4 W CB 0.695 30.210 29.460 0.091 0.000 1.223 4 W HN 0.673 nan 8.180 nan 0.000 0.421 5 N N 4.726 123.509 118.700 0.137 0.000 2.466 5 N HA 0.272 5.010 4.740 -0.003 0.000 0.263 5 N C 0.912 176.212 175.510 -0.350 0.000 1.178 5 N CA 0.330 53.392 53.050 0.020 0.000 0.983 5 N CB 0.720 39.301 38.487 0.157 0.000 1.331 5 N HN 0.592 nan 8.380 nan 0.000 0.500 6 A N 3.927 126.216 122.820 -0.885 0.000 2.169 6 A HA -0.021 4.297 4.320 -0.003 0.000 0.212 6 A C 2.202 179.560 177.584 -0.377 0.000 1.153 6 A CA 0.031 51.493 52.037 -0.959 0.000 0.756 6 A CB -0.124 17.989 19.000 -1.478 0.000 0.813 6 A HN 0.654 nan 8.150 nan 0.000 0.471 7 R N 1.128 121.457 120.500 -0.285 0.000 2.196 7 R HA -0.205 4.133 4.340 -0.003 0.000 0.244 7 R C -0.450 175.722 176.300 -0.214 0.000 1.121 7 R CA 2.081 58.055 56.100 -0.211 0.000 0.930 7 R CB -0.837 29.390 30.300 -0.121 0.000 0.890 7 R HN 0.596 nan 8.270 nan 0.000 0.435 8 N N 0.789 119.383 118.700 -0.177 0.000 3.194 8 N HA 0.117 4.855 4.740 -0.003 0.000 0.271 8 N C -0.695 174.614 175.510 -0.335 0.000 1.308 8 N CA -0.070 52.825 53.050 -0.258 0.000 1.042 8 N CB 1.144 39.629 38.487 -0.003 0.000 1.310 8 N HN 0.104 nan 8.380 nan 0.000 0.502 9 D N -0.844 119.207 120.400 -0.583 0.000 2.331 9 D HA 0.033 4.671 4.640 -0.003 0.000 0.300 9 D C -0.532 175.664 176.300 -0.173 0.000 1.090 9 D CA 0.241 54.117 54.000 -0.205 0.000 0.905 9 D CB 0.190 41.050 40.800 0.101 0.000 1.600 9 D HN 0.315 nan 8.370 nan 0.000 0.511 10 H N 1.137 120.300 119.070 0.155 0.000 2.702 10 H HA -0.154 4.401 4.556 -0.002 0.000 0.328 10 H C 0.238 175.675 175.328 0.182 0.000 1.111 10 H CA 0.331 56.503 56.048 0.205 0.000 1.109 10 H CB -2.231 27.627 29.762 0.161 0.000 1.606 10 H HN 0.245 nan 8.280 nan 0.000 0.399 11 L N 0.609 121.925 121.223 0.156 0.000 2.475 11 L HA 0.234 4.572 4.340 -0.003 0.000 0.250 11 L C 1.426 178.370 176.870 0.124 0.000 1.224 11 L CA -0.015 54.783 54.840 -0.069 0.000 0.821 11 L CB 0.439 42.100 42.059 -0.663 0.000 1.141 11 L HN 0.237 nan 8.230 nan 0.000 0.494 12 T N -0.035 114.520 114.554 0.000 0.000 2.918 12 T HA 0.305 4.653 4.350 -0.003 0.000 0.283 12 T C 1.557 176.284 174.700 0.045 0.000 1.001 12 T CA -0.508 61.571 62.100 -0.035 0.000 1.041 12 T CB 1.304 70.130 68.868 -0.070 0.000 1.028 12 T HN 0.382 nan 8.240 nan 0.000 0.511 13 I N 1.722 122.190 120.570 -0.169 0.000 2.151 13 I HA -0.301 3.867 4.170 -0.003 0.000 0.243 13 I C 2.123 178.315 176.117 0.124 0.000 1.080 13 I CA 1.728 63.038 61.300 0.017 0.000 1.339 13 I CB -0.393 37.499 38.000 -0.180 0.000 1.039 13 I HN 0.697 nan 8.210 nan 0.000 0.409 14 N N 0.174 118.885 118.700 0.018 0.000 2.120 14 N HA -0.210 4.528 4.740 -0.003 0.000 0.188 14 N C 1.827 177.367 175.510 0.049 0.000 1.024 14 N CA 0.933 53.999 53.050 0.027 0.000 0.852 14 N CB -0.146 38.332 38.487 -0.015 0.000 1.003 14 N HN 0.418 nan 8.380 nan 0.000 0.424 15 Q N -0.301 119.508 119.800 0.014 0.000 2.124 15 Q HA -0.138 4.200 4.340 -0.003 0.000 0.202 15 Q C 1.560 177.558 176.000 -0.003 0.000 0.977 15 Q CA 1.217 56.993 55.803 -0.046 0.000 0.850 15 Q CB -0.149 28.510 28.738 -0.132 0.000 0.901 15 Q HN 0.538 nan 8.270 nan 0.000 0.429 16 W N 0.475 121.836 121.300 0.102 0.000 2.355 16 W HA -0.201 4.456 4.660 -0.004 0.000 0.309 16 W C 2.570 179.158 176.519 0.116 0.000 1.206 16 W CA 0.982 58.419 57.345 0.154 0.000 1.284 16 W CB -0.195 29.375 29.460 0.184 0.000 1.145 16 W HN 0.167 nan 8.180 nan 0.000 0.502 17 A N 0.280 123.303 122.820 0.338 0.000 1.865 17 A HA -0.297 4.021 4.320 -0.003 0.000 0.217 17 A C 1.907 179.584 177.584 0.155 0.000 1.191 17 A CA 3.078 55.236 52.037 0.201 0.000 0.623 17 A CB -1.704 17.359 19.000 0.105 0.000 0.826 17 A HN 0.374 nan 8.150 nan 0.000 0.444 18 T N -2.077 112.540 114.554 0.106 0.000 2.708 18 T HA -0.228 4.120 4.350 -0.003 0.000 0.266 18 T C 1.991 176.736 174.700 0.075 0.000 1.037 18 T CA 1.712 63.850 62.100 0.063 0.000 1.146 18 T CB -0.358 68.521 68.868 0.018 0.000 0.865 18 T HN 0.353 nan 8.240 nan 0.000 0.435 19 R N 1.446 121.994 120.500 0.079 0.000 2.091 19 R HA 0.096 4.434 4.340 -0.003 0.000 0.238 19 R C 2.375 178.782 176.300 0.179 0.000 1.136 19 R CA 1.532 57.676 56.100 0.074 0.000 0.959 19 R CB -1.212 29.104 30.300 0.028 0.000 0.856 19 R HN 0.644 nan 8.270 nan 0.000 0.437 20 I N 0.236 120.969 120.570 0.271 0.000 2.226 20 I HA -0.258 3.910 4.170 -0.003 0.000 0.245 20 I C 1.955 178.197 176.117 0.208 0.000 1.100 20 I CA 1.878 63.348 61.300 0.284 0.000 1.374 20 I CB -0.456 37.731 38.000 0.313 0.000 1.057 20 I HN 0.299 nan 8.210 nan 0.000 0.413 21 D N 0.852 121.350 120.400 0.164 0.000 2.117 21 D HA -0.212 4.426 4.640 -0.003 0.000 0.197 21 D C 2.030 178.401 176.300 0.119 0.000 0.987 21 D CA 1.524 55.604 54.000 0.133 0.000 0.829 21 D CB 0.078 40.934 40.800 0.092 0.000 0.961 21 D HN 0.312 nan 8.370 nan 0.000 0.460 22 E N -0.160 120.098 120.200 0.097 0.000 2.017 22 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 22 E C 2.431 179.086 176.600 0.092 0.000 0.997 22 E CA 1.037 57.480 56.400 0.073 0.000 0.804 22 E CB -0.145 29.576 29.700 0.035 0.000 0.757 22 E HN 0.414 nan 8.360 nan 0.000 0.448 23 I N 0.711 121.351 120.570 0.117 0.000 2.208 23 I HA -0.271 3.897 4.170 -0.003 0.000 0.245 23 I C 2.364 178.569 176.117 0.147 0.000 1.097 23 I CA 0.664 62.044 61.300 0.134 0.000 1.363 23 I CB -0.154 37.953 38.000 0.179 0.000 1.051 23 I HN 0.132 nan 8.210 nan 0.000 0.413 24 L N 0.313 121.638 121.223 0.171 0.000 2.201 24 L HA -0.162 4.176 4.340 -0.003 0.000 0.212 24 L C 2.033 179.009 176.870 0.176 0.000 1.105 24 L CA 1.816 56.778 54.840 0.203 0.000 0.775 24 L CB -0.467 41.738 42.059 0.243 0.000 0.913 24 L HN 0.128 nan 8.230 nan 0.000 0.440 25 E N -1.199 119.084 120.200 0.138 0.000 2.473 25 E HA 0.332 4.680 4.350 -0.003 0.000 0.204 25 E C 0.626 177.281 176.600 0.093 0.000 0.994 25 E CA 0.328 56.797 56.400 0.115 0.000 0.945 25 E CB 0.237 29.997 29.700 0.099 0.000 0.990 25 E HN 0.326 nan 8.360 nan 0.000 0.493 26 A N 1.941 124.813 122.820 0.088 0.000 2.540 26 A HA 0.094 4.412 4.320 -0.003 0.000 0.239 26 A C -1.254 176.372 177.584 0.070 0.000 1.061 26 A CA -0.646 51.433 52.037 0.069 0.000 0.758 26 A CB -0.012 19.027 19.000 0.066 0.000 0.991 26 A HN 0.090 nan 8.150 nan 0.000 0.502 27 P HA -0.134 nan 4.420 nan 0.000 0.221 27 P C 0.452 177.782 177.300 0.051 0.000 1.150 27 P CA 1.444 64.577 63.100 0.054 0.000 0.800 27 P CB 0.065 31.792 31.700 0.044 0.000 0.787 28 D N -1.649 118.780 120.400 0.048 0.000 2.328 28 D HA 0.087 4.725 4.640 -0.003 0.000 0.221 28 D C 1.289 177.620 176.300 0.052 0.000 1.072 28 D CA 0.587 54.613 54.000 0.045 0.000 0.850 28 D CB -0.199 40.624 40.800 0.039 0.000 0.922 28 D HN 0.256 nan 8.370 nan 0.000 0.516 29 G N 0.189 109.027 108.800 0.064 0.000 2.194 29 G HA2 -0.052 3.906 3.960 -0.003 0.000 0.236 29 G HA3 -0.052 3.906 3.960 -0.003 0.000 0.236 29 G C 0.807 175.759 174.900 0.086 0.000 0.987 29 G CA 0.180 45.324 45.100 0.073 0.000 0.635 29 G HN 1.209 nan 8.290 nan 0.000 0.520 30 G N -0.215 108.634 108.800 0.082 0.000 2.829 30 G HA2 0.279 4.237 3.960 -0.003 0.000 0.628 30 G HA3 0.279 4.237 3.960 -0.003 0.000 0.628 30 G C -0.029 174.935 174.900 0.107 0.000 1.412 30 G CA 0.787 45.943 45.100 0.094 0.000 0.864 30 G HN 1.937 nan 8.290 nan 0.000 0.544 31 E N -1.359 118.920 120.200 0.132 0.000 2.345 31 E HA 0.545 4.893 4.350 -0.003 0.000 0.259 31 E C -0.141 176.599 176.600 0.233 0.000 1.117 31 E CA -0.887 55.617 56.400 0.173 0.000 0.913 31 E CB 1.410 31.225 29.700 0.191 0.000 1.057 31 E HN 0.561 nan 8.360 nan 0.000 0.432 32 V N 2.842 122.899 119.914 0.238 0.000 2.406 32 V HA 0.165 4.283 4.120 -0.003 0.000 0.272 32 V C 0.295 176.576 176.094 0.312 0.000 1.043 32 V CA -0.469 61.972 62.300 0.236 0.000 0.915 32 V CB 0.558 32.487 31.823 0.177 0.000 0.988 32 V HN 0.549 nan 8.190 nan 0.000 0.466 33 I N 5.859 126.611 120.570 0.304 0.000 2.436 33 I HA 0.154 4.322 4.170 -0.003 0.000 0.289 33 I C -0.576 175.638 176.117 0.163 0.000 1.083 33 I CA 0.018 61.451 61.300 0.221 0.000 1.372 33 I CB 0.054 38.239 38.000 0.308 0.000 1.408 33 I HN 0.582 nan 8.210 nan 0.000 0.516 34 Y N 7.447 127.661 120.300 -0.143 0.000 2.402 34 Y HA 0.361 4.909 4.550 -0.003 0.000 0.332 34 Y C -0.311 175.457 175.900 -0.219 0.000 0.960 34 Y CA -0.974 57.065 58.100 -0.103 0.000 1.228 34 Y CB 0.915 39.349 38.460 -0.043 0.000 1.120 34 Y HN 0.566 nan 8.280 nan 0.000 0.491 35 N N 5.547 123.929 118.700 -0.530 0.000 2.841 35 N HA 0.347 5.085 4.740 -0.003 0.000 0.257 35 N C -2.142 172.981 175.510 -0.644 0.000 1.396 35 N CA -0.412 52.267 53.050 -0.617 0.000 0.823 35 N CB 0.607 38.616 38.487 -0.797 0.000 1.162 35 N HN 0.334 nan 8.380 nan 0.000 0.503 36 V N -0.412 119.102 119.914 -0.666 0.000 2.540 36 V HA 0.548 4.666 4.120 -0.003 0.000 0.302 36 V C -0.064 175.908 176.094 -0.203 0.000 1.035 36 V CA -1.031 61.029 62.300 -0.401 0.000 0.873 36 V CB 1.763 33.368 31.823 -0.365 0.000 0.992 36 V HN 0.344 nan 8.190 nan 0.000 0.428 37 D N 3.706 124.040 120.400 -0.110 0.000 2.357 37 D HA 0.058 4.696 4.640 -0.003 0.000 0.265 37 D C 0.613 176.900 176.300 -0.021 0.000 1.334 37 D CA 0.233 54.194 54.000 -0.064 0.000 0.984 37 D CB 0.761 41.526 40.800 -0.058 0.000 1.077 37 D HN 0.807 nan 8.370 nan 0.000 0.514 38 E N 2.832 123.034 120.200 0.003 0.000 2.303 38 E HA 0.072 4.420 4.350 -0.003 0.000 0.211 38 E C 0.323 176.936 176.600 0.021 0.000 1.223 38 E CA -0.036 56.388 56.400 0.041 0.000 1.344 38 E CB 0.116 29.866 29.700 0.083 0.000 1.299 38 E HN 0.541 nan 8.360 nan 0.000 0.441 39 N N 0.063 118.762 118.700 -0.002 0.000 2.266 39 N HA -0.043 4.695 4.740 -0.003 0.000 0.217 39 N C 0.060 175.556 175.510 -0.022 0.000 1.211 39 N CA -0.288 52.758 53.050 -0.006 0.000 0.881 39 N CB 0.732 39.216 38.487 -0.005 0.000 1.153 39 N HN 0.031 nan 8.380 nan 0.000 0.489 40 D N 2.436 122.811 120.400 -0.040 0.000 2.425 40 D HA 0.029 4.667 4.640 -0.003 0.000 0.247 40 D C -1.293 174.963 176.300 -0.073 0.000 1.147 40 D CA -1.191 52.771 54.000 -0.064 0.000 0.879 40 D CB 1.492 42.236 40.800 -0.095 0.000 1.179 40 D HN 0.170 nan 8.370 nan 0.000 0.456 41 P HA -0.002 nan 4.420 nan 0.000 0.220 41 P C 0.381 177.636 177.300 -0.075 0.000 1.154 41 P CA 0.122 63.188 63.100 -0.056 0.000 0.837 41 P CB 0.268 31.946 31.700 -0.036 0.000 0.815 42 R N 1.394 121.843 120.500 -0.086 0.000 2.679 42 R HA 0.151 4.489 4.340 -0.003 0.000 0.268 42 R C 0.278 176.487 176.300 -0.153 0.000 1.044 42 R CA -0.211 55.835 56.100 -0.091 0.000 1.105 42 R CB 0.541 30.797 30.300 -0.073 0.000 0.989 42 R HN 0.110 nan 8.270 nan 0.000 0.447 43 E N 2.039 122.174 120.200 -0.107 0.000 2.349 43 E HA 0.019 4.367 4.350 -0.003 0.000 0.262 43 E C -0.907 175.626 176.600 -0.112 0.000 1.088 43 E CA -0.704 55.631 56.400 -0.110 0.000 0.899 43 E CB 0.521 30.214 29.700 -0.012 0.000 1.044 43 E HN 0.505 nan 8.360 nan 0.000 0.420 44 Y N 2.439 122.777 120.300 0.064 0.000 2.569 44 Y HA -0.058 4.490 4.550 -0.003 0.000 0.332 44 Y C 1.234 177.170 175.900 0.059 0.000 1.120 44 Y CA 0.275 58.413 58.100 0.063 0.000 1.416 44 Y CB 0.500 39.003 38.460 0.072 0.000 1.210 44 Y HN 0.557 nan 8.280 nan 0.000 0.528 45 D N 2.605 123.128 120.400 0.206 0.000 2.264 45 D HA 0.064 4.702 4.640 -0.003 0.000 0.208 45 D C 0.154 176.519 176.300 0.108 0.000 0.966 45 D CA 1.102 55.182 54.000 0.133 0.000 0.864 45 D CB 0.349 41.214 40.800 0.109 0.000 0.933 45 D HN 0.550 nan 8.370 nan 0.000 0.499 46 A N 0.164 123.062 122.820 0.130 0.000 2.580 46 A HA 0.428 4.746 4.320 -0.003 0.000 0.301 46 A C -1.315 176.237 177.584 -0.054 0.000 1.054 46 A CA -0.650 51.365 52.037 -0.035 0.000 0.751 46 A CB 0.522 19.375 19.000 -0.246 0.000 1.275 46 A HN 0.010 nan 8.150 nan 0.000 0.403 47 I N 2.030 122.523 120.570 -0.128 0.000 2.354 47 I HA 0.436 4.604 4.170 -0.003 0.000 0.292 47 I C -1.004 175.029 176.117 -0.140 0.000 0.989 47 I CA -0.462 60.773 61.300 -0.108 0.000 1.188 47 I CB 1.297 39.219 38.000 -0.130 0.000 1.342 47 I HN 0.560 nan 8.210 nan 0.000 0.457 48 F N 6.393 126.296 119.950 -0.079 0.000 2.404 48 F HA 0.314 4.839 4.527 -0.003 0.000 0.358 48 F C 0.368 176.144 175.800 -0.042 0.000 1.120 48 F CA -0.652 57.327 58.000 -0.036 0.000 1.144 48 F CB 0.594 39.581 39.000 -0.022 0.000 1.133 48 F HN 0.174 nan 8.300 nan 0.000 0.495 49 I N 3.958 124.585 120.570 0.095 0.000 2.278 49 I HA 0.407 4.575 4.170 -0.003 0.000 0.296 49 I C 0.605 176.769 176.117 0.078 0.000 1.121 49 I CA -0.349 60.984 61.300 0.055 0.000 1.267 49 I CB -0.501 37.514 38.000 0.024 0.000 1.447 49 I HN 0.692 nan 8.210 nan 0.000 0.509 50 G N 4.079 112.921 108.800 0.069 0.000 3.226 50 G HA2 0.100 4.058 3.960 -0.003 0.000 0.685 50 G HA3 0.100 4.058 3.960 -0.003 0.000 0.685 50 G C -0.057 174.895 174.900 0.086 0.000 1.207 50 G CA -0.554 44.585 45.100 0.065 0.000 0.877 50 G HN 0.919 nan 8.290 nan 0.000 0.585 51 G N 0.642 109.470 108.800 0.046 0.000 4.757 51 G HA2 0.708 4.666 3.960 -0.003 0.000 0.303 51 G HA3 0.708 4.666 3.960 -0.003 0.000 0.303 51 G C 0.752 175.676 174.900 0.040 0.000 1.318 51 G CA 0.860 45.964 45.100 0.006 0.000 1.020 51 G HN 1.308 nan 8.290 nan 0.000 0.589 52 G N 0.252 109.115 108.800 0.104 0.000 2.882 52 G HA2 0.507 4.465 3.960 -0.003 0.000 0.164 52 G HA3 0.507 4.465 3.960 -0.003 0.000 0.164 52 G C 1.554 176.529 174.900 0.125 0.000 1.429 52 G CA 0.545 45.736 45.100 0.151 0.000 1.059 52 G HN 0.466 nan 8.290 nan 0.000 0.581 53 A N -0.143 122.757 122.820 0.133 0.000 1.859 53 A HA 0.010 4.328 4.320 -0.003 0.000 0.218 53 A C 2.765 180.420 177.584 0.117 0.000 1.209 53 A CA 3.597 55.703 52.037 0.115 0.000 0.639 53 A CB -1.278 17.765 19.000 0.071 0.000 0.835 53 A HN 1.351 nan 8.150 nan 0.000 0.450 54 A N -1.086 121.791 122.820 0.094 0.000 1.873 54 A HA 0.192 4.510 4.320 -0.003 0.000 0.215 54 A C 2.466 180.145 177.584 0.159 0.000 1.186 54 A CA 2.034 54.137 52.037 0.110 0.000 0.616 54 A CB -1.503 17.560 19.000 0.105 0.000 0.823 54 A HN 0.843 nan 8.150 nan 0.000 0.442 55 G N -0.548 108.338 108.800 0.144 0.000 2.552 55 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.216 55 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.216 55 G C 1.763 176.551 174.900 -0.186 0.000 1.240 55 G CA 0.976 46.124 45.100 0.079 0.000 0.796 55 G HN 0.393 nan 8.290 nan 0.000 0.568 56 R N -0.157 120.290 120.500 -0.088 0.000 2.136 56 R HA -0.165 4.173 4.340 -0.003 0.000 0.242 56 R C 2.332 178.549 176.300 -0.138 0.000 1.131 56 R CA 1.902 57.925 56.100 -0.129 0.000 0.937 56 R CB -1.132 29.142 30.300 -0.043 0.000 0.863 56 R HN 0.354 nan 8.270 nan 0.000 0.435 57 F N 0.219 120.100 119.950 -0.116 0.000 2.026 57 F HA -0.174 4.352 4.527 -0.002 0.000 0.296 57 F C 2.496 178.243 175.800 -0.088 0.000 1.133 57 F CA 2.308 60.263 58.000 -0.074 0.000 1.188 57 F CB -1.100 37.874 39.000 -0.042 0.000 0.968 57 F HN 0.253 nan 8.300 nan 0.000 0.476 58 G N -0.869 108.037 108.800 0.177 0.000 2.574 58 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.220 58 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.220 58 G C 1.834 176.637 174.900 -0.161 0.000 1.173 58 G CA 1.398 46.587 45.100 0.148 0.000 0.772 58 G HN 0.441 nan 8.290 nan 0.000 0.585 59 S N 1.075 116.292 115.700 -0.804 0.000 2.374 59 S HA -0.088 4.380 4.470 -0.003 0.000 0.227 59 S C 2.792 177.241 174.600 -0.252 0.000 1.037 59 S CA 1.472 59.233 58.200 -0.732 0.000 1.024 59 S CB -0.506 62.251 63.200 -0.737 0.000 0.861 59 S HN 0.686 nan 8.310 nan 0.000 0.456 60 A N 0.370 123.052 122.820 -0.231 0.000 1.877 60 A HA -0.126 4.192 4.320 -0.003 0.000 0.216 60 A C 1.989 179.502 177.584 -0.118 0.000 1.186 60 A CA 1.581 53.495 52.037 -0.204 0.000 0.620 60 A CB -0.983 17.816 19.000 -0.335 0.000 0.822 60 A HN 0.536 nan 8.150 nan 0.000 0.443 61 Y N -0.272 119.946 120.300 -0.136 0.000 2.145 61 Y HA -0.125 4.424 4.550 -0.002 0.000 0.286 61 Y C 2.180 178.089 175.900 0.014 0.000 1.145 61 Y CA 1.782 59.865 58.100 -0.029 0.000 1.148 61 Y CB -0.271 38.233 38.460 0.073 0.000 0.981 61 Y HN 0.287 nan 8.280 nan 0.000 0.507 62 L N -0.274 121.112 121.223 0.271 0.000 2.046 62 L HA -0.241 4.097 4.340 -0.003 0.000 0.208 62 L C 2.628 179.562 176.870 0.108 0.000 1.077 62 L CA 1.725 56.702 54.840 0.227 0.000 0.747 62 L CB -0.308 41.926 42.059 0.292 0.000 0.896 62 L HN 0.103 nan 8.230 nan 0.000 0.432 63 R N 0.297 120.823 120.500 0.043 0.000 2.105 63 R HA -0.154 4.185 4.340 -0.003 0.000 0.239 63 R C 2.053 178.328 176.300 -0.040 0.000 1.135 63 R CA 1.725 57.823 56.100 -0.004 0.000 0.967 63 R CB -0.663 29.608 30.300 -0.048 0.000 0.861 63 R HN 0.490 nan 8.270 nan 0.000 0.442 64 A N -0.231 122.536 122.820 -0.088 0.000 2.067 64 A HA -0.057 4.261 4.320 -0.003 0.000 0.219 64 A C 1.983 179.500 177.584 -0.112 0.000 1.158 64 A CA 1.400 53.349 52.037 -0.147 0.000 0.661 64 A CB -0.353 18.477 19.000 -0.283 0.000 0.801 64 A HN 0.401 nan 8.150 nan 0.000 0.452 65 M N -1.634 117.938 119.600 -0.046 0.000 2.595 65 M HA 0.162 4.640 4.480 -0.003 0.000 0.248 65 M C 1.408 177.719 176.300 0.018 0.000 1.119 65 M CA 0.891 56.196 55.300 0.009 0.000 1.079 65 M CB 0.317 32.980 32.600 0.105 0.000 1.472 65 M HN 0.608 nan 8.290 nan 0.000 0.501 66 G N -0.001 108.803 108.800 0.007 0.000 2.184 66 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.206 66 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.206 66 G C 0.302 175.215 174.900 0.021 0.000 0.995 66 G CA -0.379 44.725 45.100 0.007 0.000 0.651 66 G HN 0.603 nan 8.290 nan 0.000 0.511 67 G N -0.516 108.312 108.800 0.047 0.000 2.562 67 G HA2 0.575 4.533 3.960 -0.003 0.000 0.275 67 G HA3 0.575 4.533 3.960 -0.003 0.000 0.275 67 G C -0.062 174.881 174.900 0.072 0.000 1.196 67 G CA -0.104 45.035 45.100 0.065 0.000 0.908 67 G HN 0.506 nan 8.290 nan 0.000 0.524 68 R N -0.076 120.476 120.500 0.086 0.000 2.407 68 R HA 0.513 4.851 4.340 -0.003 0.000 0.303 68 R C -0.507 175.971 176.300 0.296 0.000 0.981 68 R CA -0.526 55.641 56.100 0.111 0.000 0.905 68 R CB 1.039 31.319 30.300 -0.035 0.000 1.099 68 R HN 0.674 nan 8.270 nan 0.000 0.459 69 Q N 2.997 123.013 119.800 0.360 0.000 2.501 69 Q HA 0.588 4.926 4.340 -0.003 0.000 0.288 69 Q C -1.912 174.188 176.000 0.166 0.000 1.051 69 Q CA -1.005 55.016 55.803 0.364 0.000 0.788 69 Q CB 1.699 30.621 28.738 0.307 0.000 1.469 69 Q HN 0.426 nan 8.270 nan 0.000 0.416 70 L N 0.430 121.610 121.223 -0.072 0.000 2.445 70 L HA 0.728 5.066 4.340 -0.003 0.000 0.262 70 L C -1.847 174.969 176.870 -0.091 0.000 0.974 70 L CA -0.654 53.985 54.840 -0.335 0.000 0.822 70 L CB 2.156 43.619 42.059 -0.994 0.000 1.339 70 L HN 0.889 nan 8.230 nan 0.000 0.409 71 I N 4.338 124.856 120.570 -0.086 0.000 2.530 71 I HA 0.688 4.856 4.170 -0.003 0.000 0.297 71 I C -0.947 175.141 176.117 -0.048 0.000 1.011 71 I CA -0.926 60.366 61.300 -0.013 0.000 1.107 71 I CB 2.168 40.156 38.000 -0.019 0.000 1.285 71 I HN 0.323 nan 8.210 nan 0.000 0.436 72 V N 4.181 124.077 119.914 -0.030 0.000 2.962 72 V HA 0.653 4.771 4.120 -0.003 0.000 0.313 72 V C -0.924 175.153 176.094 -0.028 0.000 1.099 72 V CA -0.532 61.746 62.300 -0.037 0.000 0.971 72 V CB 2.595 34.392 31.823 -0.044 0.000 1.028 72 V HN 0.724 nan 8.190 nan 0.000 0.430 73 D N 0.305 120.685 120.400 -0.033 0.000 2.728 73 D HA 0.301 4.939 4.640 -0.003 0.000 0.249 73 D C 0.272 176.525 176.300 -0.078 0.000 1.225 73 D CA -0.612 53.351 54.000 -0.061 0.000 0.748 73 D CB 2.301 43.055 40.800 -0.077 0.000 1.326 73 D HN 0.374 nan 8.370 nan 0.000 0.426 74 R N 0.255 120.673 120.500 -0.137 0.000 2.080 74 R HA 0.063 4.401 4.340 -0.003 0.000 0.222 74 R C 0.682 176.880 176.300 -0.172 0.000 1.107 74 R CA 0.507 56.494 56.100 -0.187 0.000 0.980 74 R CB 0.247 30.346 30.300 -0.335 0.000 0.879 74 R HN 0.368 nan 8.270 nan 0.000 0.439 75 W N 2.272 123.382 121.300 -0.317 0.000 2.202 75 W HA 0.140 4.798 4.660 -0.003 0.000 0.332 75 W C -1.636 174.547 176.519 -0.560 0.000 1.263 75 W CA -2.262 54.726 57.345 -0.595 0.000 1.223 75 W CB 0.301 29.078 29.460 -1.138 0.000 1.128 75 W HN -0.015 nan 8.180 nan 0.000 0.573 76 P HA -0.016 nan 4.420 nan 0.000 0.256 76 P C -0.693 176.552 177.300 -0.093 0.000 1.335 76 P CA 0.579 63.643 63.100 -0.060 0.000 0.808 76 P CB -0.235 31.534 31.700 0.113 0.000 1.305 77 F N -2.087 117.739 119.950 -0.206 0.000 2.668 77 F HA 0.534 5.059 4.527 -0.004 0.000 0.309 77 F C -1.150 174.461 175.800 -0.315 0.000 1.117 77 F CA -2.160 55.629 58.000 -0.352 0.000 0.951 77 F CB 0.353 39.018 39.000 -0.559 0.000 1.323 77 F HN -0.383 nan 8.300 nan 0.000 0.451 78 L N 1.306 122.524 121.223 -0.010 0.000 2.439 78 L HA 0.720 5.058 4.340 -0.003 0.000 0.259 78 L C 1.031 178.018 176.870 0.196 0.000 1.129 78 L CA -0.002 54.821 54.840 -0.029 0.000 0.803 78 L CB 1.088 43.027 42.059 -0.201 0.000 1.161 78 L HN 1.196 nan 8.230 nan 0.000 0.462 79 G N -0.204 108.688 108.800 0.153 0.000 2.541 79 G HA2 0.091 4.049 3.960 -0.003 0.000 0.201 79 G HA3 0.091 4.049 3.960 -0.003 0.000 0.201 79 G C 0.514 175.550 174.900 0.227 0.000 1.026 79 G CA -0.177 45.030 45.100 0.179 0.000 0.687 79 G HN 1.450 nan 8.290 nan 0.000 0.492 80 G N -0.411 108.584 108.800 0.325 0.000 2.632 80 G HA2 0.173 4.131 3.960 -0.003 0.000 0.224 80 G HA3 0.173 4.131 3.960 -0.003 0.000 0.224 80 G C 1.336 176.453 174.900 0.363 0.000 1.341 80 G CA 1.759 47.092 45.100 0.388 0.000 0.880 80 G HN 1.993 nan 8.290 nan 0.000 0.566 81 S N -1.190 114.774 115.700 0.440 0.000 2.382 81 S HA -0.178 4.290 4.470 -0.003 0.000 0.228 81 S C 2.533 177.326 174.600 0.322 0.000 1.027 81 S CA 2.448 60.913 58.200 0.442 0.000 0.991 81 S CB -1.039 62.442 63.200 0.468 0.000 0.823 81 S HN 1.851 nan 8.310 nan 0.000 0.469 82 c N 3.532 122.275 118.600 0.239 0.000 2.349 82 c HA -0.051 4.517 4.570 -0.003 0.000 0.274 82 c C -0.262 173.927 174.090 0.166 0.000 1.178 82 c CA 1.776 58.213 56.329 0.180 0.000 1.769 82 c CB -1.351 41.237 42.510 0.130 0.000 2.047 82 c HN 0.602 nan 8.230 nan 0.000 0.448 83 P HA 0.034 nan 4.420 nan 0.000 0.257 83 P C 0.294 177.706 177.300 0.186 0.000 1.281 83 P CA 1.549 64.693 63.100 0.074 0.000 0.826 83 P CB -0.150 31.503 31.700 -0.078 0.000 1.237 84 H N 1.176 120.353 119.070 0.178 0.000 2.735 84 H HA 0.116 4.670 4.556 -0.003 0.000 0.250 84 H C 0.979 176.595 175.328 0.479 0.000 0.948 84 H CA 1.211 57.392 56.048 0.223 0.000 1.137 84 H CB 0.456 30.176 29.762 -0.071 0.000 1.440 84 H HN 0.092 nan 8.280 nan 0.000 0.444 85 N N -1.173 117.786 118.700 0.431 0.000 1.899 85 N HA 0.263 5.001 4.740 -0.003 0.000 0.223 85 N C 0.137 175.950 175.510 0.506 0.000 1.411 85 N CA 0.455 53.757 53.050 0.420 0.000 0.737 85 N CB 0.287 39.029 38.487 0.425 0.000 1.100 85 N HN 0.213 nan 8.380 nan 0.000 0.527 86 A N 0.655 123.698 122.820 0.371 0.000 3.259 86 A HA 0.424 4.742 4.320 -0.003 0.000 0.203 86 A C 1.763 179.509 177.584 0.270 0.000 2.011 86 A CA 0.573 52.776 52.037 0.277 0.000 1.833 86 A CB -0.895 18.225 19.000 0.200 0.000 1.287 86 A HN 0.257 nan 8.150 nan 0.000 0.371 87 c N -0.465 118.296 118.600 0.269 0.000 2.336 87 c HA -0.116 4.452 4.570 -0.003 0.000 0.278 87 c C 2.494 176.712 174.090 0.212 0.000 1.172 87 c CA 1.119 57.679 56.329 0.386 0.000 1.779 87 c CB -1.862 40.786 42.510 0.231 0.000 1.986 87 c HN 0.461 nan 8.230 nan 0.000 0.430 88 V N 3.615 123.541 119.914 0.020 0.000 2.220 88 V HA -0.257 3.861 4.120 -0.003 0.000 0.250 88 V C 0.281 176.163 176.094 -0.353 0.000 1.053 88 V CA 3.178 65.403 62.300 -0.125 0.000 1.019 88 V CB -2.391 29.431 31.823 -0.002 0.000 0.646 88 V HN 0.448 nan 8.190 nan 0.000 0.455 89 P HA -0.270 nan 4.420 nan 0.000 0.217 89 P C 1.544 178.083 177.300 -1.267 0.000 1.148 89 P CA 2.645 64.863 63.100 -1.470 0.000 0.834 89 P CB -0.322 30.303 31.700 -1.791 0.000 0.783 90 H N -0.346 118.379 119.070 -0.576 0.000 2.357 90 H HA -0.157 4.398 4.556 -0.003 0.000 0.301 90 H C 1.948 176.991 175.328 -0.475 0.000 1.082 90 H CA 1.912 57.699 56.048 -0.434 0.000 1.342 90 H CB -1.306 28.447 29.762 -0.016 0.000 1.389 90 H HN 0.148 nan 8.280 nan 0.000 0.511 91 H N -0.538 118.015 119.070 -0.862 0.000 2.321 91 H HA -0.050 4.504 4.556 -0.003 0.000 0.300 91 H C 2.218 177.176 175.328 -0.616 0.000 1.087 91 H CA 1.463 57.065 56.048 -0.744 0.000 1.319 91 H CB -0.418 29.055 29.762 -0.481 0.000 1.379 91 H HN 0.361 nan 8.280 nan 0.000 0.501 92 L N 0.063 120.961 121.223 -0.542 0.000 2.081 92 L HA -0.190 4.148 4.340 -0.003 0.000 0.212 92 L C 1.684 178.194 176.870 -0.601 0.000 1.080 92 L CA 1.649 56.160 54.840 -0.548 0.000 0.754 92 L CB -0.764 40.908 42.059 -0.644 0.000 0.893 92 L HN 0.278 nan 8.230 nan 0.000 0.433 93 F N -1.482 118.040 119.950 -0.713 0.000 2.259 93 F HA -0.136 4.389 4.527 -0.003 0.000 0.298 93 F C 2.425 177.744 175.800 -0.802 0.000 1.088 93 F CA 0.636 57.941 58.000 -1.159 0.000 1.358 93 F CB -0.444 37.756 39.000 -1.332 0.000 1.040 93 F HN 0.025 nan 8.300 nan 0.000 0.505 94 S N -0.055 115.369 115.700 -0.460 0.000 2.368 94 S HA -0.182 4.286 4.470 -0.003 0.000 0.224 94 S C 1.499 175.923 174.600 -0.294 0.000 1.029 94 S CA 1.341 59.281 58.200 -0.434 0.000 0.988 94 S CB -0.329 62.327 63.200 -0.906 0.000 0.838 94 S HN 0.312 nan 8.310 nan 0.000 0.462 95 D N 1.130 121.355 120.400 -0.291 0.000 2.092 95 D HA -0.086 4.552 4.640 -0.003 0.000 0.193 95 D C 2.140 178.389 176.300 -0.084 0.000 0.994 95 D CA 1.004 54.911 54.000 -0.154 0.000 0.828 95 D CB -0.582 40.133 40.800 -0.142 0.000 0.963 95 D HN 0.347 nan 8.370 nan 0.000 0.450 96 C N 1.159 120.390 119.300 -0.116 0.000 2.413 96 C HA -0.081 4.377 4.460 -0.003 0.000 0.276 96 C C 2.907 177.952 174.990 0.093 0.000 1.248 96 C CA 0.753 59.766 59.018 -0.009 0.000 1.742 96 C CB -1.088 26.630 27.740 -0.038 0.000 2.017 96 C HN 0.370 nan 8.230 nan 0.000 0.481 97 A N 0.531 123.403 122.820 0.086 0.000 1.908 97 A HA 0.023 4.341 4.320 -0.003 0.000 0.218 97 A C 2.359 180.074 177.584 0.218 0.000 1.181 97 A CA 2.216 54.379 52.037 0.209 0.000 0.627 97 A CB -0.856 18.202 19.000 0.096 0.000 0.818 97 A HN 0.591 nan 8.150 nan 0.000 0.445 98 A N -0.667 122.233 122.820 0.133 0.000 1.897 98 A HA -0.087 4.231 4.320 -0.003 0.000 0.215 98 A C 1.967 179.599 177.584 0.081 0.000 1.181 98 A CA 1.536 53.669 52.037 0.160 0.000 0.620 98 A CB -0.374 18.737 19.000 0.184 0.000 0.821 98 A HN 0.441 nan 8.150 nan 0.000 0.443 99 E N 0.190 120.419 120.200 0.047 0.000 2.072 99 E HA -0.126 4.222 4.350 -0.003 0.000 0.191 99 E C 2.080 178.698 176.600 0.031 0.000 0.985 99 E CA 0.915 57.341 56.400 0.043 0.000 0.801 99 E CB -0.450 29.286 29.700 0.059 0.000 0.750 99 E HN 0.657 nan 8.360 nan 0.000 0.452 100 L N 0.499 121.753 121.223 0.051 0.000 2.056 100 L HA -0.116 4.222 4.340 -0.003 0.000 0.207 100 L C 2.754 179.587 176.870 -0.063 0.000 1.078 100 L CA 0.986 55.837 54.840 0.018 0.000 0.749 100 L CB -0.368 41.733 42.059 0.070 0.000 0.901 100 L HN 0.172 nan 8.230 nan 0.000 0.433 101 M N -0.453 119.112 119.600 -0.058 0.000 2.108 101 M HA -0.262 4.216 4.480 -0.003 0.000 0.261 101 M C 2.261 178.477 176.300 -0.140 0.000 1.066 101 M CA 1.818 57.018 55.300 -0.166 0.000 1.107 101 M CB -0.005 32.467 32.600 -0.214 0.000 1.356 101 M HN 0.223 nan 8.290 nan 0.000 0.406 102 L N 1.049 122.223 121.223 -0.081 0.000 1.961 102 L HA -0.107 4.231 4.340 -0.003 0.000 0.210 102 L C 2.644 179.202 176.870 -0.521 0.000 1.072 102 L CA 2.522 57.228 54.840 -0.222 0.000 0.749 102 L CB -1.282 40.673 42.059 -0.173 0.000 0.889 102 L HN 0.378 nan 8.230 nan 0.000 0.432 103 A N -0.560 121.963 122.820 -0.495 0.000 1.927 103 A HA -0.302 4.016 4.320 -0.003 0.000 0.220 103 A C 2.415 179.766 177.584 -0.388 0.000 1.185 103 A CA 2.354 54.060 52.037 -0.550 0.000 0.639 103 A CB -0.684 18.235 19.000 -0.135 0.000 0.820 103 A HN 0.565 nan 8.150 nan 0.000 0.451 104 R N -1.550 118.782 120.500 -0.279 0.000 2.115 104 R HA -0.040 4.298 4.340 -0.003 0.000 0.226 104 R C 2.092 178.218 176.300 -0.290 0.000 1.100 104 R CA 1.515 57.480 56.100 -0.225 0.000 0.980 104 R CB -0.538 29.655 30.300 -0.178 0.000 0.875 104 R HN 0.516 nan 8.270 nan 0.000 0.445 105 T N 0.156 114.450 114.554 -0.432 0.000 2.915 105 T HA -0.037 4.311 4.350 -0.003 0.000 0.269 105 T C 0.668 174.922 174.700 -0.743 0.000 1.071 105 T CA 1.058 62.795 62.100 -0.605 0.000 1.132 105 T CB 0.006 68.400 68.868 -0.789 0.000 0.878 105 T HN 0.152 nan 8.240 nan 0.000 0.479 106 F N 1.324 121.090 119.950 -0.306 0.000 2.855 106 F HA 0.376 4.901 4.527 -0.003 0.000 0.317 106 F C 0.937 176.599 175.800 -0.231 0.000 1.169 106 F CA -0.862 56.966 58.000 -0.287 0.000 1.299 106 F CB 0.370 39.161 39.000 -0.348 0.000 0.962 106 F HN -0.061 nan 8.300 nan 0.000 0.506 107 S N 0.583 116.236 115.700 -0.079 0.000 2.573 107 S HA 0.281 4.749 4.470 -0.003 0.000 0.297 107 S C 1.469 176.066 174.600 -0.005 0.000 1.280 107 S CA 1.115 59.293 58.200 -0.036 0.000 1.061 107 S CB 0.540 63.706 63.200 -0.056 0.000 0.812 107 S HN 0.939 nan 8.310 nan 0.000 0.500 108 G N 3.763 112.575 108.800 0.020 0.000 2.562 108 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.241 108 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.241 108 G C 0.198 175.073 174.900 -0.041 0.000 1.120 108 G CA 0.717 45.816 45.100 -0.002 0.000 0.673 108 G HN 0.847 nan 8.290 nan 0.000 0.519 109 Q N 0.003 119.747 119.800 -0.093 0.000 2.432 109 Q HA 0.476 4.814 4.340 -0.003 0.000 0.264 109 Q C 1.104 176.921 176.000 -0.305 0.000 1.035 109 Q CA 0.089 55.686 55.803 -0.344 0.000 0.908 109 Q CB 0.237 28.642 28.738 -0.556 0.000 1.280 109 Q HN 0.642 nan 8.270 nan 0.000 0.455 110 Y N -1.713 118.572 120.300 -0.025 0.000 2.682 110 Y HA -0.408 4.140 4.550 -0.003 0.000 0.431 110 Y C 1.030 176.892 175.900 -0.063 0.000 1.103 110 Y CA 1.148 59.217 58.100 -0.053 0.000 2.395 110 Y CB -1.152 37.174 38.460 -0.222 0.000 1.128 110 Y HN 0.925 nan 8.280 nan 0.000 0.663 111 W N -0.401 120.826 121.300 -0.122 0.000 3.434 111 W HA 0.472 5.130 4.660 -0.003 0.000 0.297 111 W C -0.807 175.561 176.519 -0.251 0.000 1.295 111 W CA -0.819 56.393 57.345 -0.222 0.000 1.731 111 W CB -0.593 28.686 29.460 -0.303 0.000 1.070 111 W HN 0.070 nan 8.180 nan 0.000 0.726 112 F N 4.754 124.508 119.950 -0.326 0.000 2.411 112 F HA 0.383 4.908 4.527 -0.003 0.000 0.355 112 F C -1.398 174.338 175.800 -0.106 0.000 1.117 112 F CA -3.372 54.461 58.000 -0.280 0.000 1.139 112 F CB 0.268 39.072 39.000 -0.326 0.000 1.120 112 F HN -0.247 nan 8.300 nan 0.000 0.493 113 P HA -0.013 nan 4.420 nan 0.000 0.272 113 P C -0.621 176.715 177.300 0.060 0.000 1.230 113 P CA -0.316 62.836 63.100 0.086 0.000 0.788 113 P CB 0.897 32.649 31.700 0.086 0.000 0.949 114 D N 1.480 121.899 120.400 0.032 0.000 2.417 114 D HA 0.023 4.661 4.640 -0.003 0.000 0.250 114 D C 0.977 177.281 176.300 0.005 0.000 1.166 114 D CA 0.155 54.161 54.000 0.010 0.000 0.881 114 D CB 0.311 41.114 40.800 0.005 0.000 1.164 114 D HN 0.071 nan 8.370 nan 0.000 0.467 115 M N 1.731 121.323 119.600 -0.013 0.000 2.492 115 M HA 0.050 4.528 4.480 -0.003 0.000 0.255 115 M C 0.445 176.730 176.300 -0.024 0.000 1.139 115 M CA 0.221 55.508 55.300 -0.020 0.000 1.096 115 M CB -0.906 31.668 32.600 -0.043 0.000 1.360 115 M HN 0.318 nan 8.290 nan 0.000 0.480 116 T N 2.585 117.123 114.554 -0.026 0.000 2.867 116 T HA -0.052 4.297 4.350 -0.003 0.000 0.290 116 T C 0.865 175.554 174.700 -0.018 0.000 1.025 116 T CA 0.723 62.809 62.100 -0.024 0.000 1.146 116 T CB 0.160 69.016 68.868 -0.020 0.000 1.024 116 T HN 0.467 nan 8.240 nan 0.000 0.519 117 E N -1.277 118.912 120.200 -0.019 0.000 3.991 117 E HA -0.236 4.112 4.350 -0.003 0.000 0.331 117 E C 0.351 176.942 176.600 -0.016 0.000 0.628 117 E CA 1.537 57.928 56.400 -0.016 0.000 1.192 117 E CB -0.621 29.072 29.700 -0.011 0.000 1.683 117 E HN 0.555 nan 8.360 nan 0.000 0.416 118 K N 1.858 122.249 120.400 -0.015 0.000 2.349 118 K HA 0.286 4.604 4.320 -0.003 0.000 0.289 118 K C -0.701 175.887 176.600 -0.020 0.000 1.064 118 K CA -0.078 56.201 56.287 -0.012 0.000 0.947 118 K CB 1.153 33.650 32.500 -0.005 0.000 1.007 118 K HN 0.131 nan 8.250 nan 0.000 0.478 119 V N 3.618 123.517 119.914 -0.024 0.000 2.409 119 V HA 0.539 4.657 4.120 -0.003 0.000 0.291 119 V C -0.378 175.694 176.094 -0.036 0.000 1.020 119 V CA -0.944 61.333 62.300 -0.039 0.000 0.848 119 V CB 1.480 33.271 31.823 -0.053 0.000 0.990 119 V HN 0.462 nan 8.190 nan 0.000 0.430 120 V N 4.726 124.620 119.914 -0.032 0.000 2.924 120 V HA 0.467 4.585 4.120 -0.003 0.000 0.305 120 V C 1.426 177.497 176.094 -0.039 0.000 1.073 120 V CA 0.683 62.977 62.300 -0.009 0.000 1.098 120 V CB 1.334 33.179 31.823 0.037 0.000 1.000 120 V HN 1.178 nan 8.190 nan 0.000 0.484 121 G N 2.663 111.456 108.800 -0.012 0.000 2.365 121 G HA2 0.396 4.354 3.960 -0.003 0.000 0.293 121 G HA3 0.396 4.354 3.960 -0.003 0.000 0.293 121 G C 0.695 175.585 174.900 -0.016 0.000 1.128 121 G CA -0.353 44.724 45.100 -0.038 0.000 0.971 121 G HN 0.696 nan 8.290 nan 0.000 0.422 122 I N 1.888 122.391 120.570 -0.112 0.000 2.163 122 I HA -0.161 4.007 4.170 -0.003 0.000 0.240 122 I C 2.767 178.866 176.117 -0.031 0.000 1.081 122 I CA 1.163 62.414 61.300 -0.082 0.000 1.353 122 I CB -0.090 37.711 38.000 -0.331 0.000 1.054 122 I HN 0.561 nan 8.210 nan 0.000 0.407 123 K N 1.209 121.531 120.400 -0.131 0.000 2.059 123 K HA -0.308 4.010 4.320 -0.003 0.000 0.212 123 K C 2.116 178.734 176.600 0.031 0.000 1.050 123 K CA 2.138 58.382 56.287 -0.071 0.000 0.927 123 K CB -0.182 32.257 32.500 -0.100 0.000 0.714 123 K HN 0.272 nan 8.250 nan 0.000 0.447 124 E N -0.074 120.146 120.200 0.033 0.000 2.058 124 E HA -0.201 4.147 4.350 -0.003 0.000 0.194 124 E C 1.932 178.599 176.600 0.110 0.000 0.997 124 E CA 1.476 57.913 56.400 0.063 0.000 0.801 124 E CB -0.027 29.702 29.700 0.049 0.000 0.746 124 E HN 0.271 nan 8.360 nan 0.000 0.450 125 V N 0.547 120.554 119.914 0.155 0.000 2.453 125 V HA -0.142 3.976 4.120 -0.003 0.000 0.247 125 V C 2.345 178.622 176.094 0.305 0.000 1.048 125 V CA 1.734 64.163 62.300 0.214 0.000 1.049 125 V CB 0.250 32.235 31.823 0.270 0.000 0.672 125 V HN 0.389 nan 8.190 nan 0.000 0.457 126 V N -0.802 119.315 119.914 0.338 0.000 3.141 126 V HA -0.089 4.029 4.120 -0.003 0.000 0.265 126 V C 1.985 178.274 176.094 0.324 0.000 1.126 126 V CA 2.332 64.898 62.300 0.442 0.000 1.141 126 V CB -0.672 31.370 31.823 0.364 0.000 0.743 126 V HN 0.581 nan 8.190 nan 0.000 0.492 127 D N 0.167 120.690 120.400 0.205 0.000 2.194 127 D HA -0.045 4.593 4.640 -0.003 0.000 0.204 127 D C 1.855 178.225 176.300 0.116 0.000 0.964 127 D CA 1.436 55.520 54.000 0.140 0.000 0.846 127 D CB 0.083 40.940 40.800 0.095 0.000 0.962 127 D HN 0.543 nan 8.370 nan 0.000 0.490 128 L N -0.040 121.261 121.223 0.130 0.000 2.093 128 L HA -0.030 4.308 4.340 -0.003 0.000 0.208 128 L C 1.990 178.911 176.870 0.085 0.000 1.085 128 L CA 1.266 56.158 54.840 0.088 0.000 0.755 128 L CB -0.621 41.489 42.059 0.084 0.000 0.904 128 L HN -0.020 nan 8.230 nan 0.000 0.435 129 F N 0.397 120.349 119.950 0.003 0.000 2.113 129 F HA -0.188 4.337 4.527 -0.003 0.000 0.297 129 F C 2.448 178.235 175.800 -0.021 0.000 1.103 129 F CA 1.530 59.503 58.000 -0.045 0.000 1.248 129 F CB -0.150 38.812 39.000 -0.063 0.000 0.999 129 F HN -0.024 nan 8.300 nan 0.000 0.475 130 R N 0.554 120.952 120.500 -0.171 0.000 2.120 130 R HA -0.098 4.240 4.340 -0.003 0.000 0.234 130 R C 2.370 178.560 176.300 -0.184 0.000 1.123 130 R CA 1.049 57.004 56.100 -0.241 0.000 0.975 130 R CB -0.881 29.416 30.300 -0.006 0.000 0.866 130 R HN 0.404 nan 8.270 nan 0.000 0.446 131 A N 0.553 123.312 122.820 -0.102 0.000 2.070 131 A HA -0.044 4.274 4.320 -0.003 0.000 0.220 131 A C 1.995 179.518 177.584 -0.102 0.000 1.159 131 A CA 1.678 53.675 52.037 -0.067 0.000 0.656 131 A CB -0.261 18.724 19.000 -0.025 0.000 0.800 131 A HN 0.479 nan 8.150 nan 0.000 0.453 132 G N -0.959 107.736 108.800 -0.174 0.000 3.146 132 G HA2 0.135 4.093 3.960 -0.003 0.000 0.238 132 G HA3 0.135 4.093 3.960 -0.003 0.000 0.238 132 G C 1.271 176.008 174.900 -0.272 0.000 1.022 132 G CA 0.461 45.456 45.100 -0.175 0.000 0.880 132 G HN 0.602 nan 8.290 nan 0.000 0.533 133 R N 0.680 120.906 120.500 -0.458 0.000 2.200 133 R HA -0.014 4.324 4.340 -0.003 0.000 0.234 133 R C 1.468 177.450 176.300 -0.530 0.000 1.127 133 R CA 1.409 57.157 56.100 -0.586 0.000 0.989 133 R CB -0.419 29.305 30.300 -0.960 0.000 0.869 133 R HN 0.090 nan 8.270 nan 0.000 0.459 134 N N 0.759 119.291 118.700 -0.281 0.000 2.459 134 N HA -0.053 4.685 4.740 -0.003 0.000 0.181 134 N C 1.717 177.146 175.510 -0.135 0.000 1.046 134 N CA 1.175 54.154 53.050 -0.119 0.000 0.904 134 N CB -0.115 38.387 38.487 0.024 0.000 0.964 134 N HN 0.509 nan 8.380 nan 0.000 0.444 135 G N 2.281 110.979 108.800 -0.170 0.000 2.480 135 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.216 135 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.216 135 G C -0.718 174.099 174.900 -0.138 0.000 1.200 135 G CA 0.555 45.587 45.100 -0.114 0.000 0.782 135 G HN 0.311 nan 8.290 nan 0.000 0.554 136 P HA -0.113 nan 4.420 nan 0.000 0.216 136 P C 1.490 178.655 177.300 -0.225 0.000 1.150 136 P CA 1.214 64.170 63.100 -0.240 0.000 0.837 136 P CB -0.073 31.438 31.700 -0.315 0.000 0.786 137 H N -0.892 118.034 119.070 -0.241 0.000 2.293 137 H HA -0.045 4.509 4.556 -0.003 0.000 0.300 137 H C 2.312 177.559 175.328 -0.135 0.000 1.082 137 H CA 1.925 57.805 56.048 -0.279 0.000 1.308 137 H CB -1.346 28.149 29.762 -0.445 0.000 1.375 137 H HN 0.114 nan 8.280 nan 0.000 0.495 138 G N 1.082 109.937 108.800 0.092 0.000 2.505 138 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.220 138 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.220 138 G C 1.916 176.864 174.900 0.081 0.000 1.145 138 G CA 1.218 46.413 45.100 0.158 0.000 0.761 138 G HN 0.346 nan 8.290 nan 0.000 0.571 139 I N -0.237 120.361 120.570 0.047 0.000 2.202 139 I HA -0.129 4.039 4.170 -0.003 0.000 0.242 139 I C 2.701 178.842 176.117 0.040 0.000 1.091 139 I CA 1.400 62.752 61.300 0.087 0.000 1.368 139 I CB -0.311 37.711 38.000 0.036 0.000 1.058 139 I HN 0.204 nan 8.210 nan 0.000 0.410 140 M N 1.520 121.097 119.600 -0.038 0.000 2.082 140 M HA -0.282 4.196 4.480 -0.003 0.000 0.258 140 M C 1.814 178.015 176.300 -0.165 0.000 1.069 140 M CA 2.116 57.368 55.300 -0.080 0.000 1.102 140 M CB -0.839 31.724 32.600 -0.062 0.000 1.336 140 M HN 0.167 nan 8.290 nan 0.000 0.404 141 N N -1.308 117.220 118.700 -0.286 0.000 2.084 141 N HA -0.174 4.564 4.740 -0.003 0.000 0.190 141 N C 1.743 176.928 175.510 -0.541 0.000 1.030 141 N CA 1.562 54.255 53.050 -0.595 0.000 0.849 141 N CB -0.368 37.459 38.487 -1.100 0.000 1.012 141 N HN 0.449 nan 8.380 nan 0.000 0.423 142 F N 2.220 121.841 119.950 -0.547 0.000 2.075 142 F HA -0.208 4.316 4.527 -0.004 0.000 0.297 142 F C 2.804 178.595 175.800 -0.015 0.000 1.113 142 F CA 1.399 59.322 58.000 -0.128 0.000 1.218 142 F CB -0.367 38.714 39.000 0.134 0.000 0.984 142 F HN 0.006 nan 8.300 nan 0.000 0.472 143 Q N 0.104 119.776 119.800 -0.212 0.000 2.096 143 Q HA -0.194 4.144 4.340 -0.003 0.000 0.204 143 Q C 2.219 178.067 176.000 -0.255 0.000 0.982 143 Q CA 2.150 57.786 55.803 -0.278 0.000 0.850 143 Q CB -0.329 28.383 28.738 -0.043 0.000 0.901 143 Q HN 0.485 nan 8.270 nan 0.000 0.422 144 S N 0.623 116.222 115.700 -0.168 0.000 2.356 144 S HA -0.152 4.316 4.470 -0.003 0.000 0.223 144 S C 1.795 176.343 174.600 -0.086 0.000 1.032 144 S CA 1.565 59.707 58.200 -0.097 0.000 1.005 144 S CB -0.186 63.004 63.200 -0.015 0.000 0.867 144 S HN 0.401 nan 8.310 nan 0.000 0.449 145 K N 0.672 121.024 120.400 -0.080 0.000 2.044 145 K HA -0.036 4.282 4.320 -0.003 0.000 0.204 145 K C 1.779 178.286 176.600 -0.154 0.000 1.049 145 K CA 1.077 57.282 56.287 -0.138 0.000 0.945 145 K CB 0.011 32.454 32.500 -0.094 0.000 0.724 145 K HN 0.130 nan 8.250 nan 0.000 0.440 146 E N 0.622 120.675 120.200 -0.245 0.000 2.086 146 E HA -0.109 4.239 4.350 -0.003 0.000 0.190 146 E C 2.071 178.526 176.600 -0.242 0.000 0.975 146 E CA 1.132 57.377 56.400 -0.258 0.000 0.813 146 E CB 0.113 29.526 29.700 -0.480 0.000 0.768 146 E HN 0.477 nan 8.360 nan 0.000 0.457 147 Q N -0.097 119.528 119.800 -0.292 0.000 2.226 147 Q HA 0.180 4.518 4.340 -0.003 0.000 0.199 147 Q C 2.135 178.047 176.000 -0.146 0.000 0.945 147 Q CA 0.374 56.062 55.803 -0.192 0.000 0.861 147 Q CB 0.334 28.960 28.738 -0.186 0.000 0.953 147 Q HN 0.157 nan 8.270 nan 0.000 0.490 148 L N 0.964 122.095 121.223 -0.153 0.000 2.592 148 L HA 0.097 4.435 4.340 -0.003 0.000 0.227 148 L C -0.034 176.767 176.870 -0.115 0.000 1.127 148 L CA -0.139 54.622 54.840 -0.131 0.000 0.884 148 L CB -0.093 41.882 42.059 -0.140 0.000 1.065 148 L HN 0.266 nan 8.230 nan 0.000 0.457 149 N N 0.406 119.035 118.700 -0.118 0.000 2.678 149 N HA -0.199 4.539 4.740 -0.003 0.000 0.250 149 N C 0.064 175.506 175.510 -0.113 0.000 1.136 149 N CA 0.802 53.788 53.050 -0.108 0.000 0.757 149 N CB -1.433 37.004 38.487 -0.083 0.000 1.135 149 N HN 0.345 nan 8.380 nan 0.000 0.565 150 L N 1.109 122.263 121.223 -0.114 0.000 2.456 150 L HA 0.089 4.427 4.340 -0.003 0.000 0.272 150 L C 0.984 177.748 176.870 -0.176 0.000 1.189 150 L CA 0.562 55.345 54.840 -0.096 0.000 0.846 150 L CB 0.349 42.378 42.059 -0.050 0.000 1.111 150 L HN -0.008 nan 8.230 nan 0.000 0.475 151 E N 2.522 122.636 120.200 -0.142 0.000 2.191 151 E HA 0.521 4.869 4.350 -0.003 0.000 0.278 151 E C -1.427 175.059 176.600 -0.190 0.000 0.972 151 E CA -0.468 55.782 56.400 -0.249 0.000 0.804 151 E CB 1.746 31.392 29.700 -0.091 0.000 1.110 151 E HN 0.419 nan 8.360 nan 0.000 0.394 152 Y N -0.525 119.645 120.300 -0.218 0.000 2.725 152 Y HA 0.648 5.196 4.550 -0.003 0.000 0.333 152 Y C -1.515 174.252 175.900 -0.222 0.000 1.242 152 Y CA -1.459 56.508 58.100 -0.222 0.000 1.059 152 Y CB 1.002 39.353 38.460 -0.180 0.000 1.306 152 Y HN 0.348 nan 8.280 nan 0.000 0.454 153 I N 2.870 123.547 120.570 0.178 0.000 2.534 153 I HA 0.411 4.579 4.170 -0.003 0.000 0.286 153 I C -1.232 174.951 176.117 0.110 0.000 1.094 153 I CA -0.487 60.897 61.300 0.141 0.000 1.055 153 I CB 1.701 39.749 38.000 0.081 0.000 1.225 153 I HN 0.504 nan 8.210 nan 0.000 0.435 154 L N 4.818 126.117 121.223 0.126 0.000 2.313 154 L HA 0.550 4.888 4.340 -0.003 0.000 0.268 154 L C 0.509 177.423 176.870 0.073 0.000 1.010 154 L CA -0.960 53.895 54.840 0.025 0.000 0.814 154 L CB 1.159 43.179 42.059 -0.065 0.000 1.304 154 L HN 0.685 nan 8.230 nan 0.000 0.441 155 N N 0.307 119.020 118.700 0.023 0.000 2.756 155 N HA -0.199 4.539 4.740 -0.003 0.000 0.248 155 N C -1.095 174.448 175.510 0.055 0.000 1.062 155 N CA 0.542 53.620 53.050 0.048 0.000 0.696 155 N CB -0.703 37.852 38.487 0.113 0.000 0.946 155 N HN 0.761 nan 8.380 nan 0.000 0.548 156 C N 1.159 120.474 119.300 0.024 0.000 2.924 156 C HA 0.490 4.948 4.460 -0.003 0.000 0.400 156 C C -2.588 172.404 174.990 0.004 0.000 1.032 156 C CA -1.222 57.817 59.018 0.034 0.000 1.236 156 C CB 1.155 28.942 27.740 0.078 0.000 1.660 156 C HN 0.416 nan 8.230 nan 0.000 0.510 157 P HA 0.286 nan 4.420 nan 0.000 0.269 157 P C -0.363 176.939 177.300 0.003 0.000 1.209 157 P CA 0.434 63.517 63.100 -0.028 0.000 0.776 157 P CB 0.826 32.506 31.700 -0.033 0.000 0.876 158 A N 3.972 126.790 122.820 -0.003 0.000 2.331 158 A HA 0.319 4.637 4.320 -0.003 0.000 0.283 158 A C 0.179 177.778 177.584 0.025 0.000 1.142 158 A CA -0.496 51.553 52.037 0.020 0.000 0.812 158 A CB 0.097 19.102 19.000 0.009 0.000 1.074 158 A HN 0.440 nan 8.150 nan 0.000 0.497 159 K N 2.620 123.050 120.400 0.049 0.000 2.414 159 K HA 0.385 4.703 4.320 -0.003 0.000 0.251 159 K C -1.154 175.477 176.600 0.052 0.000 1.037 159 K CA -0.466 55.847 56.287 0.044 0.000 0.980 159 K CB 1.571 34.101 32.500 0.049 0.000 1.280 159 K HN 0.379 nan 8.250 nan 0.000 0.451 160 V N 5.346 125.280 119.914 0.034 0.000 2.397 160 V HA -0.029 4.089 4.120 -0.003 0.000 0.262 160 V C 1.579 177.691 176.094 0.030 0.000 1.047 160 V CA -0.075 62.245 62.300 0.033 0.000 1.003 160 V CB -0.141 31.691 31.823 0.015 0.000 1.037 160 V HN 0.719 nan 8.190 nan 0.000 0.480 161 I N 3.457 124.052 120.570 0.042 0.000 2.233 161 I HA -0.005 4.163 4.170 -0.003 0.000 0.243 161 I C 1.079 177.211 176.117 0.025 0.000 1.093 161 I CA 1.378 62.699 61.300 0.035 0.000 1.380 161 I CB -0.636 37.390 38.000 0.044 0.000 1.067 161 I HN 0.903 nan 8.210 nan 0.000 0.413 162 D N -2.382 118.034 120.400 0.026 0.000 3.309 162 D HA 0.006 4.644 4.640 -0.003 0.000 0.335 162 D C 0.564 176.849 176.300 -0.026 0.000 1.393 162 D CA -0.480 53.523 54.000 0.006 0.000 0.963 162 D CB 0.040 40.852 40.800 0.021 0.000 1.431 162 D HN -0.182 nan 8.370 nan 0.000 0.583 163 N N -1.645 117.005 118.700 -0.082 0.000 2.244 163 N HA -0.139 4.599 4.740 -0.003 0.000 0.183 163 N C 0.533 175.829 175.510 -0.357 0.000 1.016 163 N CA 1.522 54.431 53.050 -0.235 0.000 0.866 163 N CB -0.022 38.276 38.487 -0.315 0.000 0.980 163 N HN 0.393 nan 8.380 nan 0.000 0.430 164 H N -2.095 117.002 119.070 0.045 0.000 2.923 164 H HA 0.248 4.802 4.556 -0.003 0.000 0.268 164 H C -0.262 175.114 175.328 0.079 0.000 1.148 164 H CA 0.329 56.414 56.048 0.061 0.000 1.146 164 H CB 0.277 30.073 29.762 0.057 0.000 1.607 164 H HN 0.236 nan 8.280 nan 0.000 0.566 165 T N -1.025 113.622 114.554 0.154 0.000 2.916 165 T HA 0.652 5.000 4.350 -0.003 0.000 0.298 165 T C -0.446 174.328 174.700 0.124 0.000 1.031 165 T CA -0.732 61.456 62.100 0.148 0.000 0.993 165 T CB 2.495 71.435 68.868 0.119 0.000 1.045 165 T HN -0.126 nan 8.240 nan 0.000 0.454 166 V N 1.729 121.748 119.914 0.174 0.000 2.925 166 V HA 0.663 4.782 4.120 -0.003 0.000 0.311 166 V C -0.508 175.749 176.094 0.273 0.000 1.104 166 V CA -0.916 61.487 62.300 0.172 0.000 0.954 166 V CB 2.013 33.916 31.823 0.133 0.000 1.022 166 V HN 1.083 nan 8.190 nan 0.000 0.427 167 E N 1.720 122.047 120.200 0.212 0.000 2.212 167 E HA 0.834 5.182 4.350 -0.003 0.000 0.268 167 E C -0.966 175.794 176.600 0.266 0.000 0.902 167 E CA -0.524 56.009 56.400 0.221 0.000 0.779 167 E CB 2.174 31.932 29.700 0.097 0.000 1.172 167 E HN 1.020 nan 8.360 nan 0.000 0.409 168 A N 1.984 125.028 122.820 0.373 0.000 2.605 168 A HA 0.605 4.923 4.320 -0.003 0.000 0.294 168 A C -0.136 177.640 177.584 0.320 0.000 1.062 168 A CA 0.066 52.300 52.037 0.328 0.000 0.682 168 A CB 0.920 20.108 19.000 0.314 0.000 1.278 168 A HN 1.312 nan 8.150 nan 0.000 0.410 169 A N -0.198 122.741 122.820 0.198 0.000 2.799 169 A HA 0.262 4.580 4.320 -0.003 0.000 0.274 169 A C 2.125 179.725 177.584 0.027 0.000 1.393 169 A CA 2.435 54.540 52.037 0.113 0.000 0.909 169 A CB -1.836 17.241 19.000 0.129 0.000 1.012 169 A HN 3.197 nan 8.150 nan 0.000 0.653 170 G N -2.999 105.826 108.800 0.042 0.000 2.143 170 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.249 170 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.249 170 G C 0.009 174.876 174.900 -0.056 0.000 0.981 170 G CA 1.375 46.470 45.100 -0.008 0.000 0.665 170 G HN 1.183 nan 8.290 nan 0.000 0.528 171 K N -0.933 119.420 120.400 -0.078 0.000 2.306 171 K HA 0.839 5.157 4.320 -0.003 0.000 0.236 171 K C -0.310 176.051 176.600 -0.399 0.000 1.013 171 K CA -0.799 55.331 56.287 -0.262 0.000 0.857 171 K CB 2.449 34.730 32.500 -0.365 0.000 1.214 171 K HN 0.456 nan 8.250 nan 0.000 0.449 172 V N 2.474 122.076 119.914 -0.520 0.000 2.495 172 V HA 0.636 4.754 4.120 -0.003 0.000 0.298 172 V C -1.648 174.106 176.094 -0.566 0.000 1.031 172 V CA -0.552 61.523 62.300 -0.376 0.000 0.871 172 V CB 0.542 32.277 31.823 -0.146 0.000 0.988 172 V HN 0.558 nan 8.190 nan 0.000 0.432 173 F N 4.697 124.703 119.950 0.094 0.000 2.546 173 F HA 0.706 5.231 4.527 -0.003 0.000 0.320 173 F C 0.073 175.951 175.800 0.130 0.000 1.076 173 F CA -0.828 57.250 58.000 0.130 0.000 0.928 173 F CB 2.090 41.153 39.000 0.104 0.000 1.189 173 F HN 0.243 nan 8.300 nan 0.000 0.465 174 K N 1.441 122.054 120.400 0.356 0.000 2.316 174 K HA 0.899 5.217 4.320 -0.003 0.000 0.251 174 K C -1.256 175.529 176.600 0.308 0.000 0.934 174 K CA -0.708 55.737 56.287 0.263 0.000 0.802 174 K CB 2.278 34.880 32.500 0.169 0.000 1.171 174 K HN 0.725 nan 8.250 nan 0.000 0.426 175 A N 1.841 124.818 122.820 0.263 0.000 2.520 175 A HA 0.328 4.646 4.320 -0.003 0.000 0.298 175 A C -0.030 177.700 177.584 0.243 0.000 1.051 175 A CA -0.764 51.429 52.037 0.259 0.000 0.690 175 A CB 1.198 20.337 19.000 0.230 0.000 1.281 175 A HN 0.770 nan 8.150 nan 0.000 0.402 176 K N 0.463 120.971 120.400 0.181 0.000 2.211 176 K HA -0.082 4.236 4.320 -0.003 0.000 0.204 176 K C 0.301 177.055 176.600 0.256 0.000 1.047 176 K CA 1.286 57.669 56.287 0.160 0.000 0.935 176 K CB -0.012 32.547 32.500 0.099 0.000 0.728 176 K HN 0.669 nan 8.250 nan 0.000 0.452 177 N N -0.723 118.097 118.700 0.201 0.000 2.732 177 N HA 0.388 5.126 4.740 -0.003 0.000 0.259 177 N C -1.451 174.103 175.510 0.074 0.000 1.402 177 N CA -0.594 52.554 53.050 0.164 0.000 0.829 177 N CB 2.024 40.593 38.487 0.137 0.000 1.495 177 N HN -0.154 nan 8.380 nan 0.000 0.511 178 L N 1.556 122.811 121.223 0.054 0.000 2.436 178 L HA 0.590 4.928 4.340 -0.003 0.000 0.268 178 L C -0.949 175.913 176.870 -0.014 0.000 0.974 178 L CA -0.638 54.189 54.840 -0.023 0.000 0.826 178 L CB 2.603 44.653 42.059 -0.015 0.000 1.291 178 L HN 0.491 nan 8.230 nan 0.000 0.406 179 I N 4.639 125.099 120.570 -0.183 0.000 2.476 179 I HA 0.358 4.526 4.170 -0.003 0.000 0.281 179 I C -1.115 174.948 176.117 -0.091 0.000 1.040 179 I CA -0.509 60.693 61.300 -0.164 0.000 1.094 179 I CB 1.118 38.821 38.000 -0.495 0.000 1.219 179 I HN 0.500 nan 8.210 nan 0.000 0.450 180 L N 8.100 129.331 121.223 0.014 0.000 2.369 180 L HA 0.538 4.876 4.340 -0.003 0.000 0.279 180 L C 0.564 177.477 176.870 0.073 0.000 1.108 180 L CA -0.115 54.748 54.840 0.038 0.000 0.852 180 L CB 0.973 43.051 42.059 0.032 0.000 1.169 180 L HN 0.767 nan 8.230 nan 0.000 0.452 181 A N 3.669 126.547 122.820 0.095 0.000 3.355 181 A HA 0.421 4.739 4.320 -0.003 0.000 0.290 181 A C 0.459 178.098 177.584 0.092 0.000 0.973 181 A CA -0.268 51.838 52.037 0.116 0.000 0.933 181 A CB 0.683 19.795 19.000 0.186 0.000 1.138 181 A HN 0.506 nan 8.150 nan 0.000 0.490 182 V N 0.301 120.251 119.914 0.061 0.000 3.608 182 V HA 0.303 4.421 4.120 -0.003 0.000 0.269 182 V C 1.646 177.765 176.094 0.043 0.000 1.245 182 V CA 1.406 63.730 62.300 0.038 0.000 1.138 182 V CB -0.781 31.050 31.823 0.012 0.000 0.841 182 V HN 1.435 nan 8.190 nan 0.000 0.451 183 G N 0.648 109.482 108.800 0.056 0.000 2.641 183 G HA2 0.010 3.969 3.960 -0.003 0.000 0.254 183 G HA3 0.010 3.969 3.960 -0.003 0.000 0.254 183 G C -0.018 174.911 174.900 0.047 0.000 1.315 183 G CA -0.093 45.044 45.100 0.060 0.000 0.907 183 G HN 1.280 nan 8.290 nan 0.000 0.572 184 A N -0.787 122.068 122.820 0.059 0.000 2.355 184 A HA 0.959 5.277 4.320 -0.003 0.000 0.324 184 A C 0.526 178.159 177.584 0.083 0.000 1.117 184 A CA 0.666 52.734 52.037 0.053 0.000 0.785 184 A CB 1.639 20.663 19.000 0.040 0.000 1.254 184 A HN 2.379 nan 8.150 nan 0.000 0.453 185 G N 0.986 109.825 108.800 0.065 0.000 2.410 185 G HA2 0.650 4.608 3.960 -0.003 0.000 0.330 185 G HA3 0.650 4.608 3.960 -0.003 0.000 0.330 185 G C -2.671 172.288 174.900 0.099 0.000 1.142 185 G CA -1.778 43.371 45.100 0.081 0.000 0.902 185 G HN 0.556 nan 8.290 nan 0.000 0.491 186 P HA 0.028 nan 4.420 nan 0.000 0.261 186 P C 0.807 178.131 177.300 0.040 0.000 1.173 186 P CA 0.235 63.413 63.100 0.129 0.000 0.760 186 P CB 0.663 32.398 31.700 0.058 0.000 0.783 187 G N 2.207 111.025 108.800 0.029 0.000 2.636 187 G HA2 0.375 4.333 3.960 -0.003 0.000 0.246 187 G HA3 0.375 4.333 3.960 -0.003 0.000 0.246 187 G C -0.287 174.591 174.900 -0.037 0.000 1.216 187 G CA 0.057 45.154 45.100 -0.005 0.000 0.854 187 G HN 0.638 nan 8.290 nan 0.000 0.572 188 T N -0.982 113.549 114.554 -0.040 0.000 2.838 188 T HA 0.543 4.891 4.350 -0.003 0.000 0.292 188 T C -1.531 173.140 174.700 -0.050 0.000 1.113 188 T CA -0.578 61.488 62.100 -0.056 0.000 1.008 188 T CB 1.496 70.333 68.868 -0.052 0.000 1.259 188 T HN 0.391 nan 8.240 nan 0.000 0.520 189 L N 2.329 123.517 121.223 -0.057 0.000 2.333 189 L HA 0.576 4.914 4.340 -0.003 0.000 0.280 189 L C -0.805 176.039 176.870 -0.044 0.000 1.004 189 L CA -0.298 54.513 54.840 -0.048 0.000 0.820 189 L CB 1.705 43.731 42.059 -0.054 0.000 1.247 189 L HN 0.681 nan 8.230 nan 0.000 0.416 190 D N 3.149 123.528 120.400 -0.034 0.000 2.563 190 D HA 0.370 5.008 4.640 -0.003 0.000 0.222 190 D C -0.953 175.329 176.300 -0.030 0.000 1.145 190 D CA 0.435 54.416 54.000 -0.031 0.000 1.001 190 D CB 0.314 41.099 40.800 -0.025 0.000 1.049 190 D HN 0.249 nan 8.370 nan 0.000 0.515 191 V N 2.614 122.507 119.914 -0.034 0.000 3.078 191 V HA 0.628 4.746 4.120 -0.003 0.000 0.311 191 V C -2.419 173.654 176.094 -0.034 0.000 1.138 191 V CA -2.264 60.017 62.300 -0.032 0.000 1.007 191 V CB 2.612 34.415 31.823 -0.033 0.000 1.045 191 V HN 0.234 nan 8.190 nan 0.000 0.432 192 P HA 0.350 nan 4.420 nan 0.000 0.276 192 P C 0.487 177.766 177.300 -0.035 0.000 1.243 192 P CA 1.144 64.226 63.100 -0.031 0.000 0.768 192 P CB 1.095 32.781 31.700 -0.025 0.000 0.856 193 G N 2.220 110.995 108.800 -0.040 0.000 2.194 193 G HA2 -0.322 3.637 3.960 -0.003 0.000 0.236 193 G HA3 -0.322 3.637 3.960 -0.003 0.000 0.236 193 G C 0.824 175.687 174.900 -0.061 0.000 0.987 193 G CA 0.066 45.138 45.100 -0.047 0.000 0.635 193 G HN 0.483 nan 8.290 nan 0.000 0.520 194 V N 0.875 120.751 119.914 -0.062 0.000 2.636 194 V HA -0.154 3.964 4.120 -0.003 0.000 0.258 194 V C 1.915 177.950 176.094 -0.098 0.000 1.092 194 V CA 2.855 65.108 62.300 -0.078 0.000 1.110 194 V CB -0.265 31.516 31.823 -0.070 0.000 0.685 194 V HN 0.589 nan 8.190 nan 0.000 0.481 195 N N -0.242 118.405 118.700 -0.089 0.000 2.236 195 N HA 0.245 4.983 4.740 -0.003 0.000 0.196 195 N C 0.628 176.071 175.510 -0.112 0.000 1.114 195 N CA 0.614 53.602 53.050 -0.102 0.000 0.859 195 N CB 0.453 38.892 38.487 -0.079 0.000 0.982 195 N HN 0.530 nan 8.380 nan 0.000 0.493 196 A N 1.494 124.254 122.820 -0.100 0.000 2.565 196 A HA -0.036 4.282 4.320 -0.003 0.000 0.237 196 A C 1.308 178.811 177.584 -0.135 0.000 1.053 196 A CA 0.165 52.145 52.037 -0.095 0.000 0.755 196 A CB 0.342 19.299 19.000 -0.072 0.000 0.980 196 A HN 0.213 nan 8.150 nan 0.000 0.506 197 K N 2.315 122.636 120.400 -0.132 0.000 2.127 197 K HA -0.259 4.059 4.320 -0.003 0.000 0.212 197 K C 1.879 178.355 176.600 -0.207 0.000 1.050 197 K CA 1.955 58.141 56.287 -0.169 0.000 0.929 197 K CB -0.311 32.103 32.500 -0.144 0.000 0.715 197 K HN 0.862 nan 8.250 nan 0.000 0.457 198 G N 1.007 109.751 108.800 -0.093 0.000 2.559 198 G HA2 -0.046 3.913 3.960 -0.003 0.000 0.216 198 G HA3 -0.046 3.913 3.960 -0.003 0.000 0.216 198 G C 0.480 175.380 174.900 0.001 0.000 1.126 198 G CA 0.052 45.217 45.100 0.109 0.000 0.778 198 G HN 0.049 nan 8.290 nan 0.000 0.543 199 V N 0.734 120.505 119.914 -0.239 0.000 2.614 199 V HA 0.539 4.657 4.120 -0.003 0.000 0.291 199 V C -0.325 175.458 176.094 -0.518 0.000 1.049 199 V CA -0.275 61.862 62.300 -0.271 0.000 1.038 199 V CB 0.606 32.300 31.823 -0.215 0.000 0.980 199 V HN 0.091 nan 8.190 nan 0.000 0.481 200 F N 2.124 121.968 119.950 -0.175 0.000 2.629 200 F HA 0.669 5.194 4.527 -0.003 0.000 0.316 200 F C -0.137 175.394 175.800 -0.448 0.000 1.081 200 F CA -0.852 57.061 58.000 -0.145 0.000 0.954 200 F CB 2.163 41.206 39.000 0.073 0.000 1.337 200 F HN 0.706 nan 8.300 nan 0.000 0.474 201 D N -2.090 118.192 120.400 -0.196 0.000 2.732 201 D HA 0.216 4.854 4.640 -0.003 0.000 0.292 201 D C 0.470 176.637 176.300 -0.221 0.000 1.135 201 D CA -0.490 53.141 54.000 -0.616 0.000 1.071 201 D CB 0.252 40.853 40.800 -0.332 0.000 1.457 201 D HN 0.615 nan 8.370 nan 0.000 0.547 202 H N -1.075 117.936 119.070 -0.097 0.000 2.387 202 H HA 0.116 4.670 4.556 -0.003 0.000 0.299 202 H C 1.475 176.981 175.328 0.297 0.000 1.090 202 H CA 2.151 58.321 56.048 0.204 0.000 1.332 202 H CB -0.216 29.607 29.762 0.102 0.000 1.386 202 H HN 0.368 nan 8.280 nan 0.000 0.516 203 A N -0.363 122.020 122.820 -0.727 0.000 2.081 203 A HA 0.021 4.339 4.320 -0.003 0.000 0.214 203 A C 2.327 179.946 177.584 0.059 0.000 1.158 203 A CA 1.115 52.961 52.037 -0.319 0.000 0.724 203 A CB -0.621 18.136 19.000 -0.405 0.000 0.826 203 A HN 0.526 nan 8.150 nan 0.000 0.463 204 T N -0.789 113.822 114.554 0.096 0.000 3.065 204 T HA 0.072 4.420 4.350 -0.003 0.000 0.252 204 T C 1.578 176.567 174.700 0.482 0.000 1.099 204 T CA 0.810 63.054 62.100 0.241 0.000 1.063 204 T CB -0.336 68.622 68.868 0.151 0.000 0.948 204 T HN 0.245 nan 8.240 nan 0.000 0.506 205 L N 2.032 123.538 121.223 0.472 0.000 2.156 205 L HA 0.172 4.510 4.340 -0.003 0.000 0.208 205 L C 2.030 179.098 176.870 0.329 0.000 1.095 205 L CA 1.400 56.483 54.840 0.405 0.000 0.770 205 L CB -0.338 42.010 42.059 0.482 0.000 0.914 205 L HN 0.239 nan 8.230 nan 0.000 0.439 206 V N -3.637 116.497 119.914 0.367 0.000 3.490 206 V HA 0.230 4.348 4.120 -0.003 0.000 0.315 206 V C 0.879 177.139 176.094 0.276 0.000 1.284 206 V CA 0.604 63.121 62.300 0.362 0.000 1.233 206 V CB -0.425 31.668 31.823 0.449 0.000 1.101 206 V HN 0.455 nan 8.190 nan 0.000 0.425 207 E N 0.026 120.396 120.200 0.282 0.000 2.673 207 E HA 0.258 4.606 4.350 -0.003 0.000 0.215 207 E C 0.854 177.615 176.600 0.269 0.000 0.935 207 E CA 0.221 56.770 56.400 0.249 0.000 1.341 207 E CB 0.733 30.575 29.700 0.237 0.000 1.277 207 E HN 0.715 nan 8.360 nan 0.000 0.667 208 E N -0.044 120.377 120.200 0.368 0.000 2.801 208 E HA 0.138 4.486 4.350 -0.003 0.000 0.212 208 E C -0.495 176.453 176.600 0.580 0.000 0.963 208 E CA -0.079 56.575 56.400 0.422 0.000 1.247 208 E CB 0.891 30.823 29.700 0.386 0.000 1.076 208 E HN -0.074 nan 8.360 nan 0.000 0.504 209 L N 3.212 124.672 121.223 0.394 0.000 2.437 209 L HA 0.074 4.412 4.340 -0.003 0.000 0.243 209 L C 0.589 177.601 176.870 0.237 0.000 1.346 209 L CA 0.350 55.315 54.840 0.207 0.000 1.233 209 L CB -0.186 41.802 42.059 -0.117 0.000 1.436 209 L HN 0.038 nan 8.230 nan 0.000 0.416 210 D N 1.142 121.778 120.400 0.395 0.000 2.323 210 D HA -0.029 4.609 4.640 -0.003 0.000 0.239 210 D C 0.034 176.547 176.300 0.355 0.000 1.129 210 D CA 0.066 54.246 54.000 0.300 0.000 0.865 210 D CB -0.425 40.520 40.800 0.240 0.000 0.913 210 D HN 0.546 nan 8.370 nan 0.000 0.517 211 Y N -2.622 117.719 120.300 0.068 0.000 2.840 211 Y HA 0.650 5.198 4.550 -0.003 0.000 0.324 211 Y C -1.366 174.506 175.900 -0.046 0.000 1.378 211 Y CA -1.712 56.403 58.100 0.025 0.000 1.077 211 Y CB 0.790 39.278 38.460 0.047 0.000 1.361 211 Y HN -0.195 nan 8.280 nan 0.000 0.459 212 E N 2.423 122.493 120.200 -0.217 0.000 2.129 212 E HA 0.532 4.880 4.350 -0.003 0.000 0.268 212 E C -2.750 173.573 176.600 -0.462 0.000 0.900 212 E CA -2.546 53.626 56.400 -0.380 0.000 0.755 212 E CB 1.269 30.868 29.700 -0.168 0.000 1.117 212 E HN 0.434 nan 8.360 nan 0.000 0.410 213 P HA 0.053 nan 4.420 nan 0.000 0.272 213 P C -0.047 177.112 177.300 -0.236 0.000 1.225 213 P CA 0.239 62.971 63.100 -0.613 0.000 0.800 213 P CB 0.561 31.604 31.700 -1.095 0.000 0.894 214 G N -0.834 107.915 108.800 -0.084 0.000 2.532 214 G HA2 0.303 4.261 3.960 -0.003 0.000 0.291 214 G HA3 0.303 4.261 3.960 -0.003 0.000 0.291 214 G C 0.886 175.758 174.900 -0.046 0.000 1.349 214 G CA -0.008 45.079 45.100 -0.023 0.000 1.038 214 G HN 0.486 nan 8.290 nan 0.000 0.518 215 S N -1.768 113.921 115.700 -0.018 0.000 2.547 215 S HA 0.098 4.566 4.470 -0.003 0.000 0.235 215 S C 0.749 175.346 174.600 -0.005 0.000 0.980 215 S CA 0.825 59.013 58.200 -0.019 0.000 0.941 215 S CB -0.165 63.030 63.200 -0.009 0.000 0.763 215 S HN 0.446 nan 8.310 nan 0.000 0.532 216 T N 0.956 115.519 114.554 0.014 0.000 2.909 216 T HA 0.669 5.017 4.350 -0.003 0.000 0.299 216 T C -1.155 173.586 174.700 0.069 0.000 1.073 216 T CA -0.578 61.543 62.100 0.035 0.000 0.999 216 T CB 2.152 71.042 68.868 0.036 0.000 1.098 216 T HN 0.014 nan 8.240 nan 0.000 0.477 217 V N 1.973 121.933 119.914 0.076 0.000 2.925 217 V HA 0.666 4.784 4.120 -0.003 0.000 0.311 217 V C -0.930 175.199 176.094 0.058 0.000 1.104 217 V CA -0.754 61.605 62.300 0.100 0.000 0.954 217 V CB 2.421 34.309 31.823 0.109 0.000 1.022 217 V HN 0.706 nan 8.190 nan 0.000 0.427 218 V N 3.947 123.866 119.914 0.008 0.000 2.444 218 V HA 0.542 4.660 4.120 -0.003 0.000 0.294 218 V C -0.518 175.596 176.094 0.032 0.000 1.022 218 V CA -0.540 61.773 62.300 0.021 0.000 0.850 218 V CB 1.992 33.817 31.823 0.003 0.000 0.992 218 V HN 0.604 nan 8.190 nan 0.000 0.426 219 V N 5.659 125.638 119.914 0.108 0.000 2.459 219 V HA 0.477 4.595 4.120 -0.003 0.000 0.295 219 V C -0.215 175.950 176.094 0.119 0.000 1.029 219 V CA -0.654 61.761 62.300 0.192 0.000 0.874 219 V CB 2.058 34.045 31.823 0.273 0.000 0.985 219 V HN 0.596 nan 8.190 nan 0.000 0.438 220 V N 4.268 124.238 119.914 0.093 0.000 2.328 220 V HA 0.956 5.074 4.120 -0.003 0.000 0.278 220 V C 0.593 176.721 176.094 0.056 0.000 1.021 220 V CA 0.417 62.743 62.300 0.043 0.000 0.838 220 V CB 0.496 32.314 31.823 -0.009 0.000 0.999 220 V HN 1.241 nan 8.190 nan 0.000 0.447 221 G N 3.245 112.078 108.800 0.055 0.000 2.361 221 G HA2 0.463 4.421 3.960 -0.003 0.000 0.305 221 G HA3 0.463 4.421 3.960 -0.003 0.000 0.305 221 G C -0.001 174.928 174.900 0.049 0.000 1.367 221 G CA 0.003 45.134 45.100 0.052 0.000 0.951 221 G HN 0.959 nan 8.290 nan 0.000 0.615 222 G N -1.019 107.803 108.800 0.037 0.000 3.738 222 G HA2 0.529 4.487 3.960 -0.003 0.000 0.241 222 G HA3 0.529 4.487 3.960 -0.003 0.000 0.241 222 G C 0.569 175.483 174.900 0.024 0.000 1.068 222 G CA 1.685 46.802 45.100 0.028 0.000 0.899 222 G HN 1.143 nan 8.290 nan 0.000 0.519 223 S N -0.461 115.255 115.700 0.027 0.000 2.496 223 S HA 0.412 4.880 4.470 -0.003 0.000 0.260 223 S C 1.679 176.289 174.600 0.018 0.000 1.122 223 S CA -0.222 57.990 58.200 0.020 0.000 1.019 223 S CB 0.763 63.972 63.200 0.015 0.000 1.226 223 S HN 0.116 nan 8.310 nan 0.000 0.502 224 K N 0.280 120.678 120.400 -0.003 0.000 1.974 224 K HA -0.146 4.172 4.320 -0.003 0.000 0.229 224 K C 2.269 178.849 176.600 -0.033 0.000 1.038 224 K CA 2.277 58.537 56.287 -0.045 0.000 1.034 224 K CB -1.258 31.176 32.500 -0.111 0.000 0.742 224 K HN 0.847 nan 8.250 nan 0.000 0.446 225 T N -0.294 114.240 114.554 -0.034 0.000 2.778 225 T HA -0.191 4.157 4.350 -0.003 0.000 0.269 225 T C 2.050 176.851 174.700 0.168 0.000 1.050 225 T CA 1.472 63.607 62.100 0.058 0.000 1.137 225 T CB -0.430 68.460 68.868 0.037 0.000 0.860 225 T HN 0.327 nan 8.240 nan 0.000 0.468 226 A N 1.076 123.981 122.820 0.142 0.000 1.858 226 A HA 0.061 4.379 4.320 -0.003 0.000 0.216 226 A C 2.709 180.364 177.584 0.117 0.000 1.190 226 A CA 1.817 53.963 52.037 0.182 0.000 0.617 226 A CB -1.139 17.940 19.000 0.132 0.000 0.827 226 A HN 0.440 nan 8.150 nan 0.000 0.443 227 V N 0.059 120.013 119.914 0.067 0.000 2.358 227 V HA -0.250 3.868 4.120 -0.003 0.000 0.246 227 V C 2.386 178.477 176.094 -0.006 0.000 1.047 227 V CA 2.237 64.554 62.300 0.029 0.000 1.035 227 V CB -0.897 30.940 31.823 0.023 0.000 0.658 227 V HN 0.637 nan 8.190 nan 0.000 0.452 228 E N -0.597 119.615 120.200 0.021 0.000 2.013 228 E HA -0.262 4.086 4.350 -0.003 0.000 0.202 228 E C 2.147 178.691 176.600 -0.094 0.000 1.018 228 E CA 2.212 58.616 56.400 0.007 0.000 0.834 228 E CB -0.376 29.337 29.700 0.021 0.000 0.770 228 E HN 0.696 nan 8.360 nan 0.000 0.459 229 Y N 0.385 120.500 120.300 -0.309 0.000 2.315 229 Y HA -0.172 4.376 4.550 -0.003 0.000 0.288 229 Y C 2.478 177.870 175.900 -0.846 0.000 1.154 229 Y CA 0.670 58.345 58.100 -0.708 0.000 1.229 229 Y CB -0.464 37.316 38.460 -1.134 0.000 0.980 229 Y HN 0.166 nan 8.280 nan 0.000 0.540 230 G N -0.943 107.732 108.800 -0.208 0.000 2.421 230 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.216 230 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.216 230 G C 1.595 176.444 174.900 -0.085 0.000 1.171 230 G CA 1.288 46.360 45.100 -0.047 0.000 0.775 230 G HN 0.461 nan 8.290 nan 0.000 0.543 231 C N -0.033 119.167 119.300 -0.167 0.000 2.432 231 C HA 0.118 4.576 4.460 -0.003 0.000 0.282 231 C C 2.350 177.278 174.990 -0.103 0.000 1.388 231 C CA 0.338 59.181 59.018 -0.292 0.000 1.777 231 C CB -1.151 26.113 27.740 -0.795 0.000 1.882 231 C HN 0.467 nan 8.230 nan 0.000 0.520 232 F N 1.458 121.208 119.950 -0.332 0.000 2.098 232 F HA 0.021 4.546 4.527 -0.003 0.000 0.294 232 F C 1.826 177.531 175.800 -0.159 0.000 1.107 232 F CA 1.330 59.151 58.000 -0.297 0.000 1.234 232 F CB -1.008 37.681 39.000 -0.518 0.000 1.002 232 F HN 0.162 nan 8.300 nan 0.000 0.472 233 F N 1.072 120.719 119.950 -0.505 0.000 2.126 233 F HA -0.167 4.358 4.527 -0.003 0.000 0.299 233 F C 2.454 178.102 175.800 -0.254 0.000 1.096 233 F CA 1.512 59.201 58.000 -0.519 0.000 1.255 233 F CB -1.949 36.923 39.000 -0.213 0.000 0.997 233 F HN 0.173 nan 8.300 nan 0.000 0.479 234 N N 0.489 119.238 118.700 0.082 0.000 2.120 234 N HA -0.170 4.568 4.740 -0.003 0.000 0.188 234 N C 1.886 177.439 175.510 0.072 0.000 1.024 234 N CA 1.497 54.607 53.050 0.100 0.000 0.852 234 N CB -0.319 38.271 38.487 0.172 0.000 1.003 234 N HN 0.145 nan 8.380 nan 0.000 0.424 235 A N -0.337 122.559 122.820 0.127 0.000 1.940 235 A HA -0.163 4.155 4.320 -0.003 0.000 0.219 235 A C 2.151 179.745 177.584 0.016 0.000 1.176 235 A CA 2.165 54.268 52.037 0.110 0.000 0.631 235 A CB -1.622 17.526 19.000 0.246 0.000 0.814 235 A HN 0.631 nan 8.150 nan 0.000 0.446 236 T N -2.910 111.602 114.554 -0.070 0.000 3.228 236 T HA 0.337 4.685 4.350 -0.003 0.000 0.261 236 T C 1.150 175.811 174.700 -0.066 0.000 1.171 236 T CA 0.932 62.978 62.100 -0.090 0.000 1.056 236 T CB -0.879 67.852 68.868 -0.228 0.000 0.938 236 T HN 1.862 nan 8.240 nan 0.000 0.539 237 G N 1.298 110.071 108.800 -0.045 0.000 2.326 237 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.286 237 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.286 237 G C -0.259 174.618 174.900 -0.038 0.000 1.096 237 G CA -0.440 44.637 45.100 -0.038 0.000 1.003 237 G HN 0.725 nan 8.290 nan 0.000 0.503 238 R N -0.498 119.985 120.500 -0.027 0.000 2.575 238 R HA 0.422 4.761 4.340 -0.003 0.000 0.293 238 R C 0.568 176.875 176.300 0.012 0.000 0.983 238 R CA -1.086 55.002 56.100 -0.020 0.000 0.887 238 R CB 1.554 31.829 30.300 -0.041 0.000 1.184 238 R HN 0.304 nan 8.270 nan 0.000 0.445 239 R N 1.979 122.486 120.500 0.012 0.000 2.486 239 R HA -0.001 4.337 4.340 -0.003 0.000 0.303 239 R C -0.988 175.339 176.300 0.046 0.000 0.958 239 R CA 0.912 57.026 56.100 0.023 0.000 1.077 239 R CB 0.310 30.620 30.300 0.017 0.000 0.921 239 R HN 0.492 nan 8.270 nan 0.000 0.406 240 T N 4.249 118.839 114.554 0.060 0.000 2.786 240 T HA 0.302 4.650 4.350 -0.003 0.000 0.283 240 T C -0.741 174.003 174.700 0.072 0.000 0.992 240 T CA -0.562 61.591 62.100 0.088 0.000 0.954 240 T CB 1.746 70.690 68.868 0.128 0.000 0.934 240 T HN 0.288 nan 8.240 nan 0.000 0.440 241 V N 5.239 125.194 119.914 0.069 0.000 2.378 241 V HA 0.419 4.537 4.120 -0.003 0.000 0.288 241 V C -0.084 176.047 176.094 0.061 0.000 1.016 241 V CA -0.691 61.640 62.300 0.053 0.000 0.840 241 V CB 1.284 33.129 31.823 0.037 0.000 0.994 241 V HN 0.875 nan 8.190 nan 0.000 0.431 242 M N 6.066 125.701 119.600 0.058 0.000 2.209 242 M HA 0.522 5.000 4.480 -0.003 0.000 0.355 242 M C -0.896 175.428 176.300 0.041 0.000 1.171 242 M CA -0.271 55.066 55.300 0.062 0.000 1.069 242 M CB 1.330 33.967 32.600 0.062 0.000 1.622 242 M HN 0.402 nan 8.290 nan 0.000 0.459 243 L N 4.496 125.742 121.223 0.038 0.000 2.295 243 L HA 0.463 4.801 4.340 -0.003 0.000 0.281 243 L C -0.809 176.073 176.870 0.021 0.000 1.018 243 L CA -0.813 54.041 54.840 0.023 0.000 0.841 243 L CB 1.120 43.188 42.059 0.015 0.000 1.218 243 L HN 0.401 nan 8.230 nan 0.000 0.424 244 V N 3.781 123.705 119.914 0.016 0.000 2.383 244 V HA 0.245 4.363 4.120 -0.003 0.000 0.275 244 V C 1.320 177.417 176.094 0.005 0.000 1.036 244 V CA -0.476 61.832 62.300 0.013 0.000 0.889 244 V CB 1.463 33.292 31.823 0.011 0.000 0.985 244 V HN 0.762 nan 8.190 nan 0.000 0.459 245 R N 2.496 122.998 120.500 0.003 0.000 2.105 245 R HA -0.147 4.191 4.340 -0.003 0.000 0.239 245 R C 1.480 177.779 176.300 -0.002 0.000 1.135 245 R CA 2.290 58.390 56.100 -0.001 0.000 0.967 245 R CB 0.209 30.508 30.300 -0.002 0.000 0.861 245 R HN 0.971 nan 8.270 nan 0.000 0.442 246 T N -3.039 111.514 114.554 -0.002 0.000 2.995 246 T HA 0.276 4.624 4.350 -0.003 0.000 0.170 246 T C -0.145 174.552 174.700 -0.005 0.000 0.844 246 T CA -0.685 61.413 62.100 -0.004 0.000 1.137 246 T CB 0.523 69.389 68.868 -0.005 0.000 2.193 246 T HN -0.105 nan 8.240 nan 0.000 0.384 247 E N 2.133 122.329 120.200 -0.006 0.000 2.314 247 E HA 0.495 4.844 4.350 -0.003 0.000 0.272 247 E C -2.914 173.681 176.600 -0.008 0.000 0.884 247 E CA -2.331 54.063 56.400 -0.009 0.000 0.753 247 E CB 2.457 32.148 29.700 -0.015 0.000 1.213 247 E HN 0.336 nan 8.360 nan 0.000 0.432 248 P HA 0.245 nan 4.420 nan 0.000 0.278 248 P C 0.230 177.521 177.300 -0.014 0.000 1.238 248 P CA -0.325 62.773 63.100 -0.004 0.000 0.794 248 P CB 0.869 32.570 31.700 0.001 0.000 0.955 249 L N 0.213 121.431 121.223 -0.009 0.000 3.762 249 L HA -0.255 4.083 4.340 -0.003 0.000 0.460 249 L C 1.414 178.252 176.870 -0.053 0.000 1.255 249 L CA 0.406 55.233 54.840 -0.022 0.000 0.783 249 L CB -1.536 40.513 42.059 -0.016 0.000 1.600 249 L HN 0.536 nan 8.230 nan 0.000 0.862 250 K N -0.051 120.323 120.400 -0.043 0.000 2.211 250 K HA -0.110 4.208 4.320 -0.003 0.000 0.203 250 K C 1.777 178.323 176.600 -0.091 0.000 1.050 250 K CA 0.881 57.136 56.287 -0.054 0.000 0.945 250 K CB 0.038 32.520 32.500 -0.030 0.000 0.732 250 K HN 0.241 nan 8.250 nan 0.000 0.451 251 L N 1.243 122.414 121.223 -0.086 0.000 2.447 251 L HA -0.074 4.264 4.340 -0.003 0.000 0.225 251 L C 0.642 177.229 176.870 -0.471 0.000 1.148 251 L CA 1.313 56.075 54.840 -0.129 0.000 0.808 251 L CB -0.175 41.894 42.059 0.018 0.000 0.928 251 L HN 0.094 nan 8.230 nan 0.000 0.448 252 I N -0.387 119.930 120.570 -0.422 0.000 2.313 252 I HA 0.040 4.208 4.170 -0.003 0.000 0.286 252 I C 1.145 177.085 176.117 -0.295 0.000 1.091 252 I CA -0.232 60.729 61.300 -0.565 0.000 1.216 252 I CB 0.486 38.313 38.000 -0.287 0.000 1.434 252 I HN 0.078 nan 8.210 nan 0.000 0.487 253 K N 2.311 122.557 120.400 -0.258 0.000 2.057 253 K HA -0.159 4.159 4.320 -0.003 0.000 0.207 253 K C 0.562 177.100 176.600 -0.104 0.000 1.049 253 K CA 1.097 57.315 56.287 -0.115 0.000 0.931 253 K CB -0.135 32.338 32.500 -0.044 0.000 0.714 253 K HN 0.490 nan 8.250 nan 0.000 0.440 254 D N 0.914 121.225 120.400 -0.149 0.000 2.382 254 D HA -0.006 4.632 4.640 -0.003 0.000 0.259 254 D C 0.426 176.638 176.300 -0.147 0.000 1.224 254 D CA 0.194 54.046 54.000 -0.247 0.000 0.894 254 D CB 0.465 40.870 40.800 -0.659 0.000 1.127 254 D HN 0.083 nan 8.370 nan 0.000 0.487 255 N N 2.933 121.569 118.700 -0.107 0.000 2.007 255 N HA -0.224 4.514 4.740 -0.003 0.000 0.197 255 N C 1.227 176.682 175.510 -0.093 0.000 1.050 255 N CA 1.121 54.120 53.050 -0.084 0.000 0.856 255 N CB -0.023 38.425 38.487 -0.066 0.000 1.050 255 N HN 0.596 nan 8.380 nan 0.000 0.423 256 E N 0.114 120.261 120.200 -0.088 0.000 2.086 256 E HA -0.236 4.112 4.350 -0.003 0.000 0.205 256 E C 2.047 178.494 176.600 -0.254 0.000 1.027 256 E CA 1.848 58.159 56.400 -0.148 0.000 0.830 256 E CB -0.266 29.404 29.700 -0.049 0.000 0.751 256 E HN 0.439 nan 8.360 nan 0.000 0.456 257 T N 0.701 115.211 114.554 -0.073 0.000 2.607 257 T HA -0.242 4.106 4.350 -0.003 0.000 0.267 257 T C 1.852 176.540 174.700 -0.020 0.000 1.049 257 T CA 1.596 63.718 62.100 0.036 0.000 1.162 257 T CB -0.343 68.639 68.868 0.189 0.000 0.863 257 T HN 0.191 nan 8.240 nan 0.000 0.424 258 R N 1.110 121.587 120.500 -0.038 0.000 2.139 258 R HA -0.104 4.234 4.340 -0.003 0.000 0.243 258 R C 2.522 178.786 176.300 -0.060 0.000 1.145 258 R CA 1.449 57.522 56.100 -0.045 0.000 0.976 258 R CB -0.458 29.799 30.300 -0.072 0.000 0.866 258 R HN 0.417 nan 8.270 nan 0.000 0.449 259 A N 0.064 122.829 122.820 -0.093 0.000 1.873 259 A HA -0.211 4.107 4.320 -0.003 0.000 0.215 259 A C 1.978 179.490 177.584 -0.121 0.000 1.186 259 A CA 1.257 53.231 52.037 -0.105 0.000 0.616 259 A CB -0.900 18.028 19.000 -0.120 0.000 0.823 259 A HN 0.589 nan 8.150 nan 0.000 0.442 260 Y N 0.937 121.050 120.300 -0.311 0.000 2.097 260 Y HA -0.237 4.311 4.550 -0.003 0.000 0.282 260 Y C 2.361 178.145 175.900 -0.194 0.000 1.152 260 Y CA 2.160 60.062 58.100 -0.330 0.000 1.136 260 Y CB -0.515 37.604 38.460 -0.567 0.000 0.975 260 Y HN 0.063 nan 8.280 nan 0.000 0.498 261 V N 0.707 120.587 119.914 -0.057 0.000 2.324 261 V HA -0.375 3.743 4.120 -0.003 0.000 0.250 261 V C 2.494 178.539 176.094 -0.082 0.000 1.060 261 V CA 2.214 64.482 62.300 -0.053 0.000 1.042 261 V CB -0.935 30.916 31.823 0.046 0.000 0.650 261 V HN 0.472 nan 8.190 nan 0.000 0.450 262 L N -0.401 120.774 121.223 -0.080 0.000 1.994 262 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 262 L C 2.504 179.319 176.870 -0.092 0.000 1.071 262 L CA 1.791 56.593 54.840 -0.063 0.000 0.745 262 L CB -0.924 41.101 42.059 -0.057 0.000 0.892 262 L HN 0.326 nan 8.230 nan 0.000 0.431 263 D N -0.154 120.157 120.400 -0.149 0.000 2.133 263 D HA -0.188 4.450 4.640 -0.003 0.000 0.195 263 D C 2.335 178.535 176.300 -0.167 0.000 0.997 263 D CA 1.082 54.984 54.000 -0.165 0.000 0.840 263 D CB -0.221 40.451 40.800 -0.212 0.000 0.947 263 D HN 0.191 nan 8.370 nan 0.000 0.452 264 R N 0.366 120.722 120.500 -0.241 0.000 2.097 264 R HA -0.092 4.246 4.340 -0.003 0.000 0.236 264 R C 2.535 178.830 176.300 -0.008 0.000 1.135 264 R CA 0.901 56.920 56.100 -0.135 0.000 0.934 264 R CB -0.986 29.263 30.300 -0.085 0.000 0.846 264 R HN 0.343 nan 8.270 nan 0.000 0.431 265 M N 0.577 120.201 119.600 0.041 0.000 2.082 265 M HA -0.224 4.254 4.480 -0.003 0.000 0.258 265 M C 2.165 178.488 176.300 0.039 0.000 1.069 265 M CA 1.768 57.126 55.300 0.096 0.000 1.102 265 M CB -0.314 32.331 32.600 0.076 0.000 1.336 265 M HN -0.069 nan 8.290 nan 0.000 0.404 266 K N 0.475 120.871 120.400 -0.008 0.000 2.020 266 K HA -0.203 4.115 4.320 -0.003 0.000 0.212 266 K C 1.722 178.303 176.600 -0.030 0.000 1.050 266 K CA 1.667 57.941 56.287 -0.021 0.000 0.929 266 K CB -0.509 31.964 32.500 -0.044 0.000 0.714 266 K HN 0.363 nan 8.250 nan 0.000 0.443 267 E N 0.173 120.343 120.200 -0.050 0.000 2.219 267 E HA -0.234 4.114 4.350 -0.003 0.000 0.198 267 E C 1.128 177.691 176.600 -0.062 0.000 0.998 267 E CA 1.034 57.399 56.400 -0.059 0.000 0.818 267 E CB 0.144 29.806 29.700 -0.064 0.000 0.741 267 E HN 0.210 nan 8.360 nan 0.000 0.477 268 Q N -1.038 118.727 119.800 -0.058 0.000 2.365 268 Q HA 0.062 4.400 4.340 -0.003 0.000 0.203 268 Q C 1.053 177.027 176.000 -0.043 0.000 0.929 268 Q CA 0.793 56.540 55.803 -0.093 0.000 0.948 268 Q CB 1.068 29.712 28.738 -0.157 0.000 1.043 268 Q HN 0.493 nan 8.270 nan 0.000 0.505 269 G N 0.573 109.360 108.800 -0.023 0.000 2.175 269 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.244 269 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.244 269 G C 0.286 175.195 174.900 0.014 0.000 0.982 269 G CA 0.085 45.180 45.100 -0.009 0.000 0.641 269 G HN 0.281 nan 8.290 nan 0.000 0.527 270 M N 1.049 120.669 119.600 0.034 0.000 2.228 270 M HA 0.345 4.823 4.480 -0.003 0.000 0.351 270 M C 0.182 176.500 176.300 0.030 0.000 1.233 270 M CA 0.697 56.026 55.300 0.050 0.000 1.129 270 M CB 0.485 33.131 32.600 0.076 0.000 1.604 270 M HN 0.232 nan 8.290 nan 0.000 0.457 271 E N 4.217 124.436 120.200 0.031 0.000 2.129 271 E HA 0.482 4.830 4.350 -0.003 0.000 0.268 271 E C -1.089 175.526 176.600 0.025 0.000 0.900 271 E CA -0.280 56.132 56.400 0.020 0.000 0.755 271 E CB 1.577 31.288 29.700 0.018 0.000 1.117 271 E HN 0.557 nan 8.360 nan 0.000 0.410 272 I N 4.298 124.878 120.570 0.017 0.000 2.355 272 I HA 0.276 4.444 4.170 -0.003 0.000 0.288 272 I C -0.532 175.591 176.117 0.009 0.000 0.999 272 I CA -0.877 60.434 61.300 0.017 0.000 1.163 272 I CB 0.940 38.948 38.000 0.013 0.000 1.316 272 I HN 0.374 nan 8.210 nan 0.000 0.454 273 I N 5.364 125.941 120.570 0.012 0.000 2.312 273 I HA 0.247 4.415 4.170 -0.003 0.000 0.290 273 I C 0.376 176.496 176.117 0.004 0.000 1.008 273 I CA -0.109 61.195 61.300 0.006 0.000 1.226 273 I CB 1.139 39.143 38.000 0.007 0.000 1.371 273 I HN 0.475 nan 8.210 nan 0.000 0.468 274 S N 3.953 119.652 115.700 -0.000 0.000 2.586 274 S HA 0.536 5.004 4.470 -0.003 0.000 0.274 274 S C 0.973 175.571 174.600 -0.003 0.000 1.281 274 S CA -0.137 58.061 58.200 -0.002 0.000 1.035 274 S CB 1.412 64.608 63.200 -0.007 0.000 0.962 274 S HN 1.024 nan 8.310 nan 0.000 0.512 275 G N 1.373 110.171 108.800 -0.003 0.000 2.295 275 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.287 275 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.287 275 G C -0.026 174.872 174.900 -0.003 0.000 1.055 275 G CA 0.371 45.468 45.100 -0.004 0.000 0.922 275 G HN 0.843 nan 8.290 nan 0.000 0.503 276 S N -0.101 115.598 115.700 -0.001 0.000 2.478 276 S HA 0.691 5.159 4.470 -0.003 0.000 0.312 276 S C -0.147 174.452 174.600 -0.002 0.000 1.094 276 S CA -0.817 57.382 58.200 -0.001 0.000 1.081 276 S CB 0.772 63.973 63.200 0.002 0.000 1.007 276 S HN 0.388 nan 8.310 nan 0.000 0.475 277 N N 2.694 121.392 118.700 -0.005 0.000 2.269 277 N HA 0.343 5.081 4.740 -0.003 0.000 0.304 277 N C -1.112 174.393 175.510 -0.009 0.000 1.072 277 N CA -0.511 52.535 53.050 -0.007 0.000 0.802 277 N CB 2.018 40.500 38.487 -0.009 0.000 1.348 277 N HN 0.395 nan 8.380 nan 0.000 0.484 278 V N 1.920 121.826 119.914 -0.012 0.000 2.470 278 V HA 0.023 4.141 4.120 -0.003 0.000 0.276 278 V C 1.473 177.557 176.094 -0.016 0.000 1.040 278 V CA 0.439 62.730 62.300 -0.015 0.000 1.008 278 V CB 0.934 32.744 31.823 -0.021 0.000 0.990 278 V HN 0.763 nan 8.190 nan 0.000 0.477 279 T N 5.666 120.211 114.554 -0.014 0.000 2.809 279 T HA 0.064 4.412 4.350 -0.003 0.000 0.260 279 T C 0.627 175.317 174.700 -0.017 0.000 1.039 279 T CA 1.135 63.227 62.100 -0.014 0.000 1.141 279 T CB -0.006 68.855 68.868 -0.011 0.000 0.869 279 T HN 0.845 nan 8.240 nan 0.000 0.437 280 R N -0.686 119.803 120.500 -0.018 0.000 2.828 280 R HA 0.430 4.768 4.340 -0.003 0.000 0.280 280 R C -2.213 174.074 176.300 -0.022 0.000 1.020 280 R CA -0.812 55.275 56.100 -0.021 0.000 0.855 280 R CB 0.262 30.551 30.300 -0.019 0.000 1.278 280 R HN 0.058 nan 8.270 nan 0.000 0.495 281 I N 2.108 122.662 120.570 -0.027 0.000 2.371 281 I HA 0.231 4.399 4.170 -0.003 0.000 0.282 281 I C -0.082 176.020 176.117 -0.025 0.000 1.031 281 I CA -0.688 60.595 61.300 -0.028 0.000 1.180 281 I CB 1.635 39.611 38.000 -0.040 0.000 1.336 281 I HN 0.541 nan 8.210 nan 0.000 0.467 282 E N 6.133 126.322 120.200 -0.018 0.000 2.392 282 E HA 0.140 4.488 4.350 -0.003 0.000 0.264 282 E C -0.355 176.235 176.600 -0.017 0.000 1.024 282 E CA 0.051 56.441 56.400 -0.016 0.000 0.903 282 E CB 1.081 30.775 29.700 -0.010 0.000 0.963 282 E HN 0.554 nan 8.360 nan 0.000 0.432 283 E N 1.828 122.016 120.200 -0.020 0.000 2.518 283 E HA 0.327 4.675 4.350 -0.003 0.000 0.241 283 E C -0.819 175.769 176.600 -0.020 0.000 0.899 283 E CA -0.898 55.488 56.400 -0.024 0.000 0.888 283 E CB 0.873 30.554 29.700 -0.031 0.000 1.426 283 E HN 0.321 nan 8.360 nan 0.000 0.401 284 D N -0.706 119.679 120.400 -0.025 0.000 2.442 284 D HA 0.329 4.967 4.640 -0.003 0.000 0.254 284 D C 0.494 176.780 176.300 -0.022 0.000 1.069 284 D CA -0.526 53.461 54.000 -0.022 0.000 1.017 284 D CB 1.308 42.092 40.800 -0.027 0.000 1.172 284 D HN 0.471 nan 8.370 nan 0.000 0.561 285 A N 0.471 123.280 122.820 -0.019 0.000 2.019 285 A HA -0.203 4.115 4.320 -0.003 0.000 0.219 285 A C 1.494 179.065 177.584 -0.021 0.000 1.164 285 A CA 1.500 53.527 52.037 -0.017 0.000 0.644 285 A CB -0.780 18.211 19.000 -0.014 0.000 0.805 285 A HN 0.616 nan 8.150 nan 0.000 0.449 286 N N -1.459 117.226 118.700 -0.026 0.000 2.270 286 N HA 0.162 4.900 4.740 -0.003 0.000 0.181 286 N C 1.143 176.630 175.510 -0.039 0.000 1.016 286 N CA 0.611 53.642 53.050 -0.032 0.000 0.870 286 N CB 0.005 38.469 38.487 -0.038 0.000 0.979 286 N HN 0.621 nan 8.380 nan 0.000 0.431 287 G N 1.090 109.865 108.800 -0.041 0.000 2.192 287 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.193 287 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.193 287 G C 0.062 174.926 174.900 -0.060 0.000 0.999 287 G CA -0.403 44.669 45.100 -0.047 0.000 0.659 287 G HN 0.320 nan 8.290 nan 0.000 0.503 288 R N 0.621 121.080 120.500 -0.068 0.000 2.528 288 R HA 0.643 4.981 4.340 -0.003 0.000 0.271 288 R C 0.909 177.179 176.300 -0.049 0.000 1.056 288 R CA -0.347 55.703 56.100 -0.083 0.000 1.117 288 R CB 0.849 31.074 30.300 -0.125 0.000 1.085 288 R HN 0.063 nan 8.270 nan 0.000 0.530 289 V N 2.592 122.486 119.914 -0.033 0.000 3.209 289 V HA -0.129 3.989 4.120 -0.003 0.000 0.305 289 V C 1.154 177.254 176.094 0.010 0.000 1.127 289 V CA 0.932 63.229 62.300 -0.005 0.000 1.235 289 V CB 1.102 32.940 31.823 0.026 0.000 0.987 289 V HN 0.978 nan 8.190 nan 0.000 0.499 290 Q N 1.336 121.142 119.800 0.011 0.000 2.286 290 Q HA 0.513 4.851 4.340 -0.003 0.000 0.243 290 Q C 0.039 176.050 176.000 0.019 0.000 0.752 290 Q CA 0.691 56.503 55.803 0.015 0.000 0.950 290 Q CB 1.337 30.076 28.738 0.002 0.000 1.253 290 Q HN 0.983 nan 8.270 nan 0.000 0.492 291 A N -0.016 122.811 122.820 0.012 0.000 2.567 291 A HA 0.596 4.914 4.320 -0.003 0.000 0.291 291 A C -1.774 175.811 177.584 0.002 0.000 1.048 291 A CA -0.434 51.610 52.037 0.010 0.000 0.661 291 A CB 1.591 20.596 19.000 0.007 0.000 1.288 291 A HN 0.022 nan 8.150 nan 0.000 0.424 292 V N 0.651 120.566 119.914 0.002 0.000 2.540 292 V HA 0.642 4.760 4.120 -0.003 0.000 0.302 292 V C -0.517 175.575 176.094 -0.004 0.000 1.035 292 V CA -0.597 61.700 62.300 -0.005 0.000 0.873 292 V CB 1.621 33.440 31.823 -0.006 0.000 0.992 292 V HN 0.795 nan 8.190 nan 0.000 0.428 293 V N 3.591 123.501 119.914 -0.008 0.000 2.495 293 V HA 0.956 5.074 4.120 -0.003 0.000 0.298 293 V C 0.122 176.211 176.094 -0.008 0.000 1.031 293 V CA -0.167 62.129 62.300 -0.007 0.000 0.871 293 V CB 1.605 33.424 31.823 -0.008 0.000 0.988 293 V HN 1.114 nan 8.190 nan 0.000 0.432 294 A N 4.816 127.632 122.820 -0.006 0.000 2.594 294 A HA 0.880 5.198 4.320 -0.003 0.000 0.295 294 A C -1.139 176.442 177.584 -0.005 0.000 1.071 294 A CA -0.695 51.338 52.037 -0.006 0.000 0.685 294 A CB 1.804 20.801 19.000 -0.005 0.000 1.285 294 A HN 0.810 nan 8.150 nan 0.000 0.405 295 M N 1.859 121.455 119.600 -0.006 0.000 2.233 295 M HA 0.643 5.121 4.480 -0.003 0.000 0.355 295 M C 0.165 176.462 176.300 -0.004 0.000 1.191 295 M CA 0.306 55.602 55.300 -0.005 0.000 1.101 295 M CB 1.125 33.721 32.600 -0.006 0.000 1.592 295 M HN 1.092 nan 8.290 nan 0.000 0.461 296 T N 2.265 116.817 114.554 -0.004 0.000 2.906 296 T HA 0.626 4.974 4.350 -0.003 0.000 0.295 296 T C -2.417 172.280 174.700 -0.005 0.000 1.061 296 T CA -1.688 60.410 62.100 -0.004 0.000 1.000 296 T CB 1.455 70.321 68.868 -0.003 0.000 1.103 296 T HN 0.485 nan 8.240 nan 0.000 0.486 297 P HA -0.164 nan 4.420 nan 0.000 0.220 297 P C 0.601 177.898 177.300 -0.006 0.000 1.155 297 P CA 1.333 64.429 63.100 -0.006 0.000 0.880 297 P CB -0.050 31.646 31.700 -0.006 0.000 0.790 298 N N -0.195 118.502 118.700 -0.005 0.000 3.250 298 N HA 0.308 5.046 4.740 -0.003 0.000 0.307 298 N C 0.098 175.605 175.510 -0.005 0.000 1.355 298 N CA 0.338 53.385 53.050 -0.005 0.000 1.192 298 N CB -1.018 37.466 38.487 -0.006 0.000 1.478 298 N HN 0.086 nan 8.380 nan 0.000 0.543 299 G N 0.589 109.386 108.800 -0.005 0.000 2.880 299 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.617 299 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.617 299 G C -0.357 174.541 174.900 -0.004 0.000 1.493 299 G CA -0.347 44.750 45.100 -0.005 0.000 0.916 299 G HN 0.615 nan 8.290 nan 0.000 0.553 300 E N -0.559 119.639 120.200 -0.004 0.000 2.410 300 E HA 0.537 4.886 4.350 -0.003 0.000 0.255 300 E C 0.830 177.428 176.600 -0.003 0.000 1.194 300 E CA 0.501 56.899 56.400 -0.004 0.000 0.955 300 E CB 0.236 29.933 29.700 -0.005 0.000 0.988 300 E HN 1.062 nan 8.360 nan 0.000 0.461 301 M N 0.671 120.269 119.600 -0.003 0.000 2.490 301 M HA 0.425 4.903 4.480 -0.003 0.000 0.286 301 M C -1.308 174.991 176.300 -0.001 0.000 1.185 301 M CA -0.873 54.426 55.300 -0.001 0.000 0.912 301 M CB 1.889 34.489 32.600 -0.000 0.000 1.744 301 M HN 0.326 nan 8.290 nan 0.000 0.494 302 R N 2.424 122.924 120.500 0.000 0.000 2.562 302 R HA 0.882 5.220 4.340 -0.003 0.000 0.298 302 R C -1.937 174.366 176.300 0.004 0.000 0.961 302 R CA -0.717 55.384 56.100 0.001 0.000 0.881 302 R CB 1.890 32.191 30.300 0.000 0.000 1.159 302 R HN 0.980 nan 8.270 nan 0.000 0.450 303 I N 2.950 123.524 120.570 0.006 0.000 2.529 303 I HA 0.264 4.432 4.170 -0.003 0.000 0.284 303 I C -0.914 175.212 176.117 0.015 0.000 1.088 303 I CA -0.584 60.723 61.300 0.011 0.000 1.062 303 I CB 1.786 39.794 38.000 0.013 0.000 1.218 303 I HN 0.744 nan 8.210 nan 0.000 0.442 304 E N 5.064 125.274 120.200 0.017 0.000 2.366 304 E HA 0.275 4.623 4.350 -0.003 0.000 0.266 304 E C -0.502 176.119 176.600 0.035 0.000 1.015 304 E CA 0.341 56.755 56.400 0.022 0.000 0.906 304 E CB 1.072 30.784 29.700 0.020 0.000 0.979 304 E HN 0.544 nan 8.360 nan 0.000 0.443 305 T N 1.596 116.178 114.554 0.047 0.000 3.225 305 T HA 0.070 4.418 4.350 -0.003 0.000 0.356 305 T C -1.122 173.643 174.700 0.108 0.000 1.460 305 T CA -0.913 61.233 62.100 0.077 0.000 1.126 305 T CB 0.863 69.775 68.868 0.073 0.000 1.321 305 T HN 0.464 nan 8.240 nan 0.000 0.478 306 D N 2.852 123.351 120.400 0.165 0.000 2.358 306 D HA 0.248 4.886 4.640 -0.003 0.000 0.224 306 D C -0.099 176.453 176.300 0.420 0.000 1.123 306 D CA -0.171 53.963 54.000 0.224 0.000 0.833 306 D CB -0.168 40.765 40.800 0.222 0.000 0.946 306 D HN 0.272 nan 8.370 nan 0.000 0.505 307 F N 0.476 120.506 119.950 0.133 0.000 2.605 307 F HA 0.480 5.005 4.527 -0.003 0.000 0.320 307 F C -1.991 173.857 175.800 0.081 0.000 1.159 307 F CA -1.129 56.959 58.000 0.148 0.000 0.999 307 F CB 1.815 40.809 39.000 -0.011 0.000 1.258 307 F HN -0.233 nan 8.300 nan 0.000 0.464 308 V N 6.916 126.577 119.914 -0.421 0.000 2.623 308 V HA 0.410 4.528 4.120 -0.003 0.000 0.304 308 V C -1.351 174.489 176.094 -0.424 0.000 1.054 308 V CA -0.834 61.242 62.300 -0.374 0.000 0.882 308 V CB 1.929 33.663 31.823 -0.148 0.000 1.002 308 V HN 0.627 nan 8.190 nan 0.000 0.424 309 F N 5.685 125.364 119.950 -0.452 0.000 2.426 309 F HA 0.667 5.192 4.527 -0.003 0.000 0.348 309 F C -0.445 175.317 175.800 -0.064 0.000 1.124 309 F CA -0.632 57.243 58.000 -0.208 0.000 1.008 309 F CB 1.170 40.161 39.000 -0.015 0.000 1.139 309 F HN 0.330 nan 8.300 nan 0.000 0.452 310 L N 6.288 127.061 121.223 -0.749 0.000 2.260 310 L HA 0.420 4.758 4.340 -0.003 0.000 0.289 310 L C 0.695 177.222 176.870 -0.572 0.000 1.057 310 L CA -0.496 54.059 54.840 -0.475 0.000 0.811 310 L CB 1.051 42.900 42.059 -0.350 0.000 1.184 310 L HN 0.922 nan 8.230 nan 0.000 0.429 311 G N 5.273 114.012 108.800 -0.102 0.000 4.873 311 G HA2 0.467 4.425 3.960 -0.003 0.000 0.314 311 G HA3 0.467 4.425 3.960 -0.003 0.000 0.314 311 G C -0.029 174.895 174.900 0.040 0.000 1.426 311 G CA -0.317 44.838 45.100 0.091 0.000 1.136 311 G HN 0.351 nan 8.290 nan 0.000 0.589 312 L N 0.285 121.498 121.223 -0.017 0.000 2.469 312 L HA 0.624 4.962 4.340 -0.003 0.000 0.253 312 L C 1.462 178.335 176.870 0.005 0.000 1.143 312 L CA -0.958 53.877 54.840 -0.007 0.000 0.804 312 L CB 0.577 42.621 42.059 -0.025 0.000 1.214 312 L HN 0.295 nan 8.230 nan 0.000 0.476 313 G N -0.143 108.659 108.800 0.004 0.000 2.667 313 G HA2 0.178 4.136 3.960 -0.003 0.000 0.250 313 G HA3 0.178 4.136 3.960 -0.003 0.000 0.250 313 G C -0.561 174.345 174.900 0.011 0.000 1.212 313 G CA -0.237 44.865 45.100 0.004 0.000 0.874 313 G HN 0.604 nan 8.290 nan 0.000 0.561 314 E N -0.491 119.715 120.200 0.010 0.000 2.301 314 E HA 0.291 4.639 4.350 -0.003 0.000 0.275 314 E C -0.349 176.264 176.600 0.021 0.000 1.030 314 E CA -0.328 56.089 56.400 0.028 0.000 0.852 314 E CB 0.767 30.481 29.700 0.022 0.000 1.060 314 E HN 0.199 nan 8.360 nan 0.000 0.401 315 Q N 4.347 124.163 119.800 0.026 0.000 2.372 315 Q HA 0.357 4.695 4.340 -0.003 0.000 0.259 315 Q C -2.292 173.718 176.000 0.016 0.000 0.993 315 Q CA -2.664 53.148 55.803 0.015 0.000 0.854 315 Q CB 0.944 29.687 28.738 0.008 0.000 1.231 315 Q HN 0.392 nan 8.270 nan 0.000 0.462 316 P HA -0.082 nan 4.420 nan 0.000 0.263 316 P C -0.180 177.126 177.300 0.009 0.000 1.168 316 P CA 0.423 63.531 63.100 0.013 0.000 0.759 316 P CB 0.473 32.179 31.700 0.010 0.000 0.782 317 R N 2.010 122.516 120.500 0.009 0.000 4.390 317 R HA 0.089 4.427 4.340 -0.003 0.000 0.229 317 R C 1.072 177.372 176.300 -0.001 0.000 1.674 317 R CA 0.113 56.213 56.100 0.000 0.000 1.526 317 R CB -0.350 29.946 30.300 -0.007 0.000 1.418 317 R HN 0.564 nan 8.270 nan 0.000 0.790 318 S N -0.567 115.133 115.700 -0.000 0.000 2.441 318 S HA 0.015 4.483 4.470 -0.003 0.000 0.224 318 S C 2.138 176.736 174.600 -0.004 0.000 1.043 318 S CA 0.322 58.521 58.200 -0.001 0.000 0.948 318 S CB 0.187 63.388 63.200 0.001 0.000 0.810 318 S HN 0.402 nan 8.310 nan 0.000 0.504 319 A N 2.716 125.532 122.820 -0.006 0.000 1.901 319 A HA -0.356 3.962 4.320 -0.003 0.000 0.227 319 A C 2.117 179.696 177.584 -0.008 0.000 1.551 319 A CA 2.401 54.433 52.037 -0.008 0.000 0.769 319 A CB -1.550 17.445 19.000 -0.009 0.000 0.845 319 A HN 0.696 nan 8.150 nan 0.000 0.481 320 E N -0.708 119.486 120.200 -0.010 0.000 2.204 320 E HA -0.131 4.217 4.350 -0.003 0.000 0.195 320 E C 1.980 178.575 176.600 -0.008 0.000 0.990 320 E CA 1.048 57.442 56.400 -0.009 0.000 0.821 320 E CB -0.163 29.530 29.700 -0.012 0.000 0.750 320 E HN 0.668 nan 8.360 nan 0.000 0.477 321 L N -0.089 121.130 121.223 -0.007 0.000 2.127 321 L HA 0.005 4.343 4.340 -0.003 0.000 0.203 321 L C 2.482 179.347 176.870 -0.008 0.000 1.080 321 L CA 0.822 55.658 54.840 -0.007 0.000 0.768 321 L CB -0.244 41.812 42.059 -0.004 0.000 0.924 321 L HN 0.107 nan 8.230 nan 0.000 0.444 322 A N -0.341 122.474 122.820 -0.008 0.000 2.216 322 A HA -0.198 4.120 4.320 -0.003 0.000 0.214 322 A C 2.273 179.851 177.584 -0.010 0.000 1.160 322 A CA 1.432 53.463 52.037 -0.010 0.000 0.725 322 A CB -0.362 18.633 19.000 -0.008 0.000 0.784 322 A HN 0.356 nan 8.150 nan 0.000 0.472 323 K N -0.502 119.892 120.400 -0.009 0.000 2.308 323 K HA 0.196 4.514 4.320 -0.003 0.000 0.197 323 K C 1.451 178.046 176.600 -0.008 0.000 1.049 323 K CA 0.533 56.815 56.287 -0.008 0.000 0.991 323 K CB -0.071 32.424 32.500 -0.007 0.000 0.836 323 K HN 0.462 nan 8.250 nan 0.000 0.500 324 I N 0.839 121.404 120.570 -0.008 0.000 2.494 324 I HA -0.138 4.031 4.170 -0.003 0.000 0.250 324 I C 1.505 177.615 176.117 -0.012 0.000 1.112 324 I CA 0.445 61.741 61.300 -0.007 0.000 1.438 324 I CB 0.099 38.097 38.000 -0.004 0.000 1.111 324 I HN 0.109 nan 8.210 nan 0.000 0.431 325 L N 0.528 121.741 121.223 -0.017 0.000 2.529 325 L HA 0.236 4.574 4.340 -0.003 0.000 0.223 325 L C 1.166 178.021 176.870 -0.024 0.000 1.113 325 L CA 0.809 55.633 54.840 -0.026 0.000 0.861 325 L CB -1.438 40.601 42.059 -0.033 0.000 1.012 325 L HN 0.459 nan 8.230 nan 0.000 0.461 326 G N 1.652 110.442 108.800 -0.018 0.000 2.351 326 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.297 326 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.297 326 G C 0.029 174.918 174.900 -0.019 0.000 1.054 326 G CA 0.054 45.145 45.100 -0.016 0.000 1.123 326 G HN 0.283 nan 8.290 nan 0.000 0.512 327 L N -0.070 121.141 121.223 -0.019 0.000 2.399 327 L HA 0.509 4.847 4.340 -0.003 0.000 0.265 327 L C 0.313 177.174 176.870 -0.015 0.000 1.089 327 L CA -1.221 53.606 54.840 -0.020 0.000 0.802 327 L CB 0.646 42.694 42.059 -0.019 0.000 1.180 327 L HN 0.034 nan 8.230 nan 0.000 0.454 328 D N 1.906 122.296 120.400 -0.016 0.000 2.345 328 D HA 0.554 5.192 4.640 -0.003 0.000 0.247 328 D C -0.271 176.024 176.300 -0.009 0.000 1.108 328 D CA 0.133 54.126 54.000 -0.012 0.000 0.894 328 D CB 1.255 42.047 40.800 -0.012 0.000 1.203 328 D HN 0.224 nan 8.370 nan 0.000 0.430 329 L N 0.443 121.662 121.223 -0.007 0.000 2.283 329 L HA 0.722 5.060 4.340 -0.003 0.000 0.259 329 L C 0.914 177.782 176.870 -0.004 0.000 1.027 329 L CA -1.085 53.752 54.840 -0.004 0.000 0.828 329 L CB 1.985 44.041 42.059 -0.004 0.000 1.380 329 L HN 0.354 nan 8.230 nan 0.000 0.425 330 G N -0.647 108.152 108.800 -0.002 0.000 2.705 330 G HA2 0.491 4.449 3.960 -0.003 0.000 0.299 330 G HA3 0.491 4.449 3.960 -0.003 0.000 0.299 330 G C -1.959 172.940 174.900 -0.002 0.000 1.315 330 G CA -0.934 44.165 45.100 -0.002 0.000 1.045 330 G HN 0.459 nan 8.290 nan 0.000 0.517 331 P HA -0.088 nan 4.420 nan 0.000 0.223 331 P C 0.900 178.199 177.300 -0.001 0.000 1.144 331 P CA 1.136 64.236 63.100 -0.002 0.000 0.783 331 P CB 0.381 32.080 31.700 -0.001 0.000 0.771 332 K N -1.026 119.374 120.400 -0.000 0.000 2.358 332 K HA 0.280 4.598 4.320 -0.003 0.000 0.200 332 K C 1.022 177.623 176.600 0.000 0.000 1.030 332 K CA 0.699 56.986 56.287 0.000 0.000 1.097 332 K CB 0.037 32.538 32.500 0.002 0.000 0.862 332 K HN 0.107 nan 8.250 nan 0.000 0.534 333 G N 1.674 110.474 108.800 -0.000 0.000 2.159 333 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.227 333 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.227 333 G C -0.562 174.339 174.900 0.002 0.000 0.986 333 G CA 0.182 45.282 45.100 -0.000 0.000 0.651 333 G HN 0.442 nan 8.290 nan 0.000 0.523 334 E N 1.224 121.426 120.200 0.002 0.000 2.290 334 E HA 0.412 4.760 4.350 -0.003 0.000 0.277 334 E C 0.202 176.804 176.600 0.004 0.000 1.035 334 E CA -0.609 55.794 56.400 0.004 0.000 0.873 334 E CB 1.912 31.615 29.700 0.004 0.000 1.029 334 E HN 0.254 nan 8.360 nan 0.000 0.419 335 V N 5.317 125.235 119.914 0.007 0.000 2.450 335 V HA -0.016 4.102 4.120 -0.003 0.000 0.281 335 V C 0.859 176.957 176.094 0.006 0.000 1.019 335 V CA -0.084 62.220 62.300 0.006 0.000 1.062 335 V CB -0.199 31.630 31.823 0.010 0.000 0.979 335 V HN 0.573 nan 8.190 nan 0.000 0.477 336 L N 6.733 127.956 121.223 0.000 0.000 2.455 336 L HA 0.344 4.682 4.340 -0.003 0.000 0.272 336 L C 0.029 176.899 176.870 -0.001 0.000 1.174 336 L CA 0.196 55.035 54.840 -0.001 0.000 0.869 336 L CB 0.785 42.841 42.059 -0.005 0.000 1.130 336 L HN 0.640 nan 8.230 nan 0.000 0.474 337 V N -0.126 119.791 119.914 0.005 0.000 2.925 337 V HA 0.580 4.698 4.120 -0.003 0.000 0.311 337 V C -0.385 175.714 176.094 0.009 0.000 1.104 337 V CA -1.141 61.167 62.300 0.012 0.000 0.954 337 V CB 1.791 33.641 31.823 0.045 0.000 1.022 337 V HN 0.807 nan 8.190 nan 0.000 0.427 338 N N 1.576 120.288 118.700 0.019 0.000 2.431 338 N HA 0.161 4.899 4.740 -0.003 0.000 0.289 338 N C 0.835 176.323 175.510 -0.037 0.000 1.277 338 N CA 0.032 53.086 53.050 0.006 0.000 0.972 338 N CB 0.004 38.526 38.487 0.059 0.000 1.143 338 N HN 0.924 nan 8.380 nan 0.000 0.578 339 E N -1.837 118.261 120.200 -0.169 0.000 2.501 339 E HA -0.195 4.153 4.350 -0.003 0.000 0.203 339 E C -0.254 176.092 176.600 -0.423 0.000 1.072 339 E CA 1.095 57.290 56.400 -0.341 0.000 0.885 339 E CB -0.649 28.734 29.700 -0.528 0.000 0.813 339 E HN 0.636 nan 8.360 nan 0.000 0.556 340 Y N 0.493 120.845 120.300 0.086 0.000 2.734 340 Y HA 0.265 4.813 4.550 -0.003 0.000 0.278 340 Y C 0.231 176.261 175.900 0.217 0.000 1.108 340 Y CA -0.838 57.348 58.100 0.143 0.000 1.211 340 Y CB 0.727 39.259 38.460 0.120 0.000 1.182 340 Y HN -0.092 nan 8.280 nan 0.000 0.547 341 L N -0.469 120.913 121.223 0.264 0.000 4.312 341 L HA -0.357 3.981 4.340 -0.003 0.000 0.427 341 L C 0.076 177.055 176.870 0.182 0.000 1.149 341 L CA 1.133 56.136 54.840 0.272 0.000 0.978 341 L CB -2.285 40.005 42.059 0.385 0.000 1.963 341 L HN 0.529 nan 8.230 nan 0.000 0.970 342 Q N 0.157 119.979 119.800 0.036 0.000 2.267 342 Q HA 0.410 4.748 4.340 -0.003 0.000 0.255 342 Q C 1.067 176.992 176.000 -0.126 0.000 0.923 342 Q CA 0.283 55.940 55.803 -0.242 0.000 0.925 342 Q CB 1.309 29.924 28.738 -0.205 0.000 1.195 342 Q HN 0.446 nan 8.270 nan 0.000 0.417 343 T N -1.930 112.525 114.554 -0.165 0.000 2.810 343 T HA 0.125 4.473 4.350 -0.003 0.000 0.277 343 T C 1.429 176.078 174.700 -0.084 0.000 0.973 343 T CA -0.212 61.836 62.100 -0.086 0.000 0.949 343 T CB 1.023 69.848 68.868 -0.071 0.000 1.075 343 T HN 0.644 nan 8.240 nan 0.000 0.537 344 S N -0.438 115.230 115.700 -0.054 0.000 2.402 344 S HA -0.065 4.403 4.470 -0.003 0.000 0.233 344 S C 0.919 175.485 174.600 -0.057 0.000 1.030 344 S CA 0.508 58.681 58.200 -0.045 0.000 1.003 344 S CB -0.949 62.233 63.200 -0.031 0.000 0.813 344 S HN 0.625 nan 8.310 nan 0.000 0.477 345 V N 5.147 125.019 119.914 -0.070 0.000 2.583 345 V HA 0.335 4.453 4.120 -0.003 0.000 0.287 345 V C -1.896 174.130 176.094 -0.113 0.000 1.051 345 V CA -2.057 60.195 62.300 -0.080 0.000 1.010 345 V CB 0.744 32.521 31.823 -0.078 0.000 0.988 345 V HN 0.338 nan 8.190 nan 0.000 0.478 346 P HA 0.214 nan 4.420 nan 0.000 0.277 346 P C -0.061 177.172 177.300 -0.111 0.000 1.240 346 P CA -0.119 62.919 63.100 -0.103 0.000 0.798 346 P CB 0.556 32.229 31.700 -0.046 0.000 0.979 347 N N -1.626 117.019 118.700 -0.092 0.000 2.828 347 N HA -0.106 4.632 4.740 -0.003 0.000 0.248 347 N C -0.693 174.826 175.510 0.016 0.000 1.044 347 N CA 0.781 53.849 53.050 0.029 0.000 0.851 347 N CB -1.658 36.868 38.487 0.064 0.000 1.136 347 N HN 0.253 nan 8.380 nan 0.000 0.572 348 V N 1.456 121.281 119.914 -0.148 0.000 2.483 348 V HA 0.471 4.589 4.120 -0.003 0.000 0.297 348 V C -0.472 175.513 176.094 -0.182 0.000 1.027 348 V CA -0.675 61.582 62.300 -0.073 0.000 0.855 348 V CB 1.282 33.053 31.823 -0.087 0.000 0.995 348 V HN 0.039 nan 8.190 nan 0.000 0.424 349 Y N 2.367 122.643 120.300 -0.040 0.000 2.468 349 Y HA 0.832 5.380 4.550 -0.003 0.000 0.342 349 Y C 0.405 176.299 175.900 -0.010 0.000 1.021 349 Y CA -0.839 57.254 58.100 -0.011 0.000 1.079 349 Y CB 2.062 40.516 38.460 -0.009 0.000 1.226 349 Y HN 0.713 nan 8.280 nan 0.000 0.460 350 A N 1.098 124.014 122.820 0.160 0.000 2.356 350 A HA 0.794 5.112 4.320 -0.003 0.000 0.323 350 A C 0.144 177.809 177.584 0.135 0.000 1.119 350 A CA -0.058 52.044 52.037 0.108 0.000 0.790 350 A CB 1.150 20.188 19.000 0.063 0.000 1.273 350 A HN 1.019 nan 8.150 nan 0.000 0.452 351 V N -1.015 118.967 119.914 0.114 0.000 3.119 351 V HA 0.390 4.509 4.120 -0.003 0.000 0.245 351 V C 1.106 177.249 176.094 0.082 0.000 1.598 351 V CA 0.943 63.315 62.300 0.120 0.000 1.116 351 V CB -0.974 30.932 31.823 0.138 0.000 0.981 351 V HN 1.176 nan 8.190 nan 0.000 0.430 352 G N 0.899 109.741 108.800 0.070 0.000 2.522 352 G HA2 0.128 4.086 3.960 -0.003 0.000 0.223 352 G HA3 0.128 4.086 3.960 -0.003 0.000 0.223 352 G C 0.408 175.318 174.900 0.018 0.000 1.565 352 G CA 0.837 45.964 45.100 0.044 0.000 1.053 352 G HN 0.322 nan 8.290 nan 0.000 0.547 353 D N -0.593 119.815 120.400 0.013 0.000 2.348 353 D HA -0.047 4.591 4.640 -0.003 0.000 0.216 353 D C 2.315 178.622 176.300 0.010 0.000 0.970 353 D CA -0.107 53.892 54.000 -0.002 0.000 0.889 353 D CB 0.047 40.852 40.800 0.007 0.000 0.912 353 D HN 0.107 nan 8.370 nan 0.000 0.524 354 L N 0.606 121.843 121.223 0.024 0.000 2.129 354 L HA -0.109 4.229 4.340 -0.003 0.000 0.212 354 L C 1.529 178.412 176.870 0.021 0.000 1.087 354 L CA 1.457 56.312 54.840 0.025 0.000 0.757 354 L CB -0.231 41.849 42.059 0.035 0.000 0.896 354 L HN 0.027 nan 8.230 nan 0.000 0.434 355 I N -0.633 119.950 120.570 0.022 0.000 3.855 355 I HA 0.255 4.423 4.170 -0.003 0.000 0.327 355 I C 1.310 177.431 176.117 0.006 0.000 1.359 355 I CA 0.200 61.511 61.300 0.019 0.000 1.142 355 I CB -1.080 36.939 38.000 0.032 0.000 1.041 355 I HN 0.407 nan 8.210 nan 0.000 0.403 356 G N 1.076 109.877 108.800 0.002 0.000 2.553 356 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.242 356 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.242 356 G C 0.285 175.176 174.900 -0.016 0.000 1.277 356 G CA -0.465 44.634 45.100 -0.003 0.000 0.910 356 G HN 0.520 nan 8.290 nan 0.000 0.576 357 G N 1.129 109.926 108.800 -0.005 0.000 2.569 357 G HA2 0.630 4.588 3.960 -0.003 0.000 0.249 357 G HA3 0.630 4.588 3.960 -0.003 0.000 0.249 357 G C -1.514 173.386 174.900 0.000 0.000 1.216 357 G CA 0.195 45.291 45.100 -0.007 0.000 0.845 357 G HN 0.752 nan 8.290 nan 0.000 0.568 358 P HA 0.186 nan 4.420 nan 0.000 0.279 358 P C -0.407 176.768 177.300 -0.209 0.000 1.239 358 P CA -0.168 62.860 63.100 -0.121 0.000 0.789 358 P CB 1.136 32.643 31.700 -0.321 0.000 0.933 359 M N 2.627 122.132 119.600 -0.158 0.000 3.028 359 M HA 0.214 4.692 4.480 -0.003 0.000 0.296 359 M C 0.211 176.394 176.300 -0.195 0.000 1.314 359 M CA 0.081 55.290 55.300 -0.152 0.000 1.383 359 M CB 0.243 32.796 32.600 -0.079 0.000 1.128 359 M HN 0.219 nan 8.290 nan 0.000 0.544 360 E N 0.908 120.904 120.200 -0.340 0.000 2.378 360 E HA 0.403 4.751 4.350 -0.003 0.000 0.265 360 E C 0.542 176.939 176.600 -0.338 0.000 0.932 360 E CA -0.723 55.476 56.400 -0.335 0.000 0.795 360 E CB 1.475 30.888 29.700 -0.478 0.000 1.296 360 E HN 0.367 nan 8.360 nan 0.000 0.438 361 M N 0.413 119.918 119.600 -0.158 0.000 2.117 361 M HA -0.096 4.382 4.480 -0.003 0.000 0.262 361 M C 2.170 178.377 176.300 -0.156 0.000 1.065 361 M CA 1.607 56.852 55.300 -0.093 0.000 1.114 361 M CB -1.150 31.463 32.600 0.022 0.000 1.361 361 M HN 0.592 nan 8.290 nan 0.000 0.408 362 F N 0.781 120.676 119.950 -0.091 0.000 2.161 362 F HA -0.118 4.407 4.527 -0.004 0.000 0.300 362 F C 2.222 177.929 175.800 -0.156 0.000 1.089 362 F CA 1.443 59.354 58.000 -0.147 0.000 1.282 362 F CB -1.124 37.812 39.000 -0.106 0.000 1.010 362 F HN 0.043 nan 8.300 nan 0.000 0.485 363 K N 0.951 120.833 120.400 -0.864 0.000 2.001 363 K HA -0.070 4.248 4.320 -0.003 0.000 0.208 363 K C 2.402 178.899 176.600 -0.172 0.000 1.048 363 K CA 1.223 57.284 56.287 -0.376 0.000 0.932 363 K CB -0.639 31.535 32.500 -0.543 0.000 0.715 363 K HN 0.368 nan 8.250 nan 0.000 0.437 364 A N 1.798 124.490 122.820 -0.214 0.000 1.917 364 A HA -0.198 4.120 4.320 -0.003 0.000 0.219 364 A C 2.133 179.630 177.584 -0.146 0.000 1.182 364 A CA 1.491 53.461 52.037 -0.112 0.000 0.633 364 A CB -0.435 18.520 19.000 -0.076 0.000 0.819 364 A HN 0.323 nan 8.150 nan 0.000 0.448 365 R N -0.565 119.777 120.500 -0.263 0.000 2.057 365 R HA -0.038 4.300 4.340 -0.003 0.000 0.229 365 R C 2.286 178.208 176.300 -0.630 0.000 1.136 365 R CA 1.382 57.172 56.100 -0.517 0.000 0.952 365 R CB -0.360 29.473 30.300 -0.778 0.000 0.848 365 R HN 0.485 nan 8.270 nan 0.000 0.430 366 K N 0.748 120.787 120.400 -0.602 0.000 2.009 366 K HA -0.140 4.178 4.320 -0.003 0.000 0.210 366 K C 2.364 178.439 176.600 -0.874 0.000 1.049 366 K CA 2.066 57.774 56.287 -0.965 0.000 0.929 366 K CB -0.207 31.688 32.500 -1.008 0.000 0.714 366 K HN 0.193 nan 8.250 nan 0.000 0.440 367 S N 0.325 115.825 115.700 -0.333 0.000 2.370 367 S HA -0.129 4.339 4.470 -0.003 0.000 0.226 367 S C 2.259 176.870 174.600 0.019 0.000 1.033 367 S CA 1.264 59.491 58.200 0.045 0.000 1.011 367 S CB -0.982 62.345 63.200 0.211 0.000 0.852 367 S HN 0.405 nan 8.310 nan 0.000 0.457 368 G N 0.694 109.474 108.800 -0.034 0.000 2.446 368 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.217 368 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.217 368 G C 1.851 176.801 174.900 0.082 0.000 1.168 368 G CA 0.976 46.125 45.100 0.083 0.000 0.771 368 G HN 0.680 nan 8.290 nan 0.000 0.551 369 C N -0.440 118.808 119.300 -0.088 0.000 2.453 369 C HA 0.033 4.491 4.460 -0.003 0.000 0.277 369 C C 2.523 177.402 174.990 -0.185 0.000 1.262 369 C CA 1.110 60.041 59.018 -0.146 0.000 1.718 369 C CB -1.256 26.300 27.740 -0.306 0.000 2.031 369 C HN 0.550 nan 8.230 nan 0.000 0.480 370 Y N 1.222 121.407 120.300 -0.193 0.000 2.165 370 Y HA -0.195 4.353 4.550 -0.004 0.000 0.286 370 Y C 2.844 178.717 175.900 -0.045 0.000 1.155 370 Y CA 0.997 59.014 58.100 -0.139 0.000 1.164 370 Y CB -0.501 37.893 38.460 -0.111 0.000 0.978 370 Y HN 0.451 nan 8.280 nan 0.000 0.513 371 A N 0.444 123.355 122.820 0.152 0.000 1.877 371 A HA -0.222 4.096 4.320 -0.003 0.000 0.216 371 A C 2.425 179.907 177.584 -0.170 0.000 1.186 371 A CA 1.829 53.870 52.037 0.006 0.000 0.620 371 A CB -1.260 17.742 19.000 0.004 0.000 0.822 371 A HN 0.446 nan 8.150 nan 0.000 0.443 372 A N -0.194 122.603 122.820 -0.038 0.000 1.892 372 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 372 A C 2.234 179.833 177.584 0.025 0.000 1.188 372 A CA 1.881 53.936 52.037 0.031 0.000 0.631 372 A CB -0.535 18.616 19.000 0.252 0.000 0.822 372 A HN 0.575 nan 8.150 nan 0.000 0.447 373 R N -0.426 120.091 120.500 0.029 0.000 2.091 373 R HA -0.131 4.207 4.340 -0.003 0.000 0.238 373 R C 2.007 178.340 176.300 0.054 0.000 1.136 373 R CA 1.516 57.654 56.100 0.063 0.000 0.959 373 R CB -0.384 29.933 30.300 0.028 0.000 0.856 373 R HN 0.548 nan 8.270 nan 0.000 0.437 374 N N 0.386 119.109 118.700 0.038 0.000 2.120 374 N HA -0.146 4.592 4.740 -0.003 0.000 0.188 374 N C 1.931 177.454 175.510 0.022 0.000 1.024 374 N CA 1.665 54.754 53.050 0.066 0.000 0.852 374 N CB -0.426 38.171 38.487 0.182 0.000 1.003 374 N HN 0.214 nan 8.380 nan 0.000 0.424 375 V N -0.643 119.204 119.914 -0.112 0.000 2.720 375 V HA -0.062 4.056 4.120 -0.003 0.000 0.256 375 V C 1.652 177.754 176.094 0.013 0.000 1.082 375 V CA 1.239 63.495 62.300 -0.074 0.000 1.101 375 V CB -0.432 31.268 31.823 -0.206 0.000 0.693 375 V HN 0.091 nan 8.190 nan 0.000 0.479 376 M N 0.743 120.361 119.600 0.030 0.000 2.633 376 M HA 0.340 4.818 4.480 -0.003 0.000 0.226 376 M C 1.741 178.073 176.300 0.053 0.000 1.137 376 M CA 0.831 56.164 55.300 0.056 0.000 1.020 376 M CB -0.909 31.742 32.600 0.085 0.000 1.675 376 M HN 0.803 nan 8.290 nan 0.000 0.500 377 G N -0.057 108.771 108.800 0.046 0.000 2.232 377 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.226 377 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.226 377 G C 0.135 175.055 174.900 0.034 0.000 0.996 377 G CA -0.321 44.801 45.100 0.038 0.000 0.626 377 G HN 0.465 nan 8.290 nan 0.000 0.509 378 E N 0.760 120.990 120.200 0.050 0.000 2.404 378 E HA 0.355 4.703 4.350 -0.003 0.000 0.261 378 E C 0.021 176.649 176.600 0.047 0.000 1.074 378 E CA 0.054 56.487 56.400 0.054 0.000 0.917 378 E CB 0.452 30.196 29.700 0.074 0.000 0.965 378 E HN 0.039 nan 8.360 nan 0.000 0.433 379 K N 2.580 123.010 120.400 0.050 0.000 2.847 379 K HA 0.261 4.579 4.320 -0.003 0.000 0.213 379 K C -0.777 175.950 176.600 0.211 0.000 1.174 379 K CA -0.474 55.847 56.287 0.056 0.000 1.095 379 K CB -0.081 32.417 32.500 -0.003 0.000 1.581 379 K HN 0.284 nan 8.250 nan 0.000 0.514 380 I N 1.465 122.158 120.570 0.205 0.000 2.365 380 I HA 0.052 4.220 4.170 -0.003 0.000 0.291 380 I C 0.609 176.821 176.117 0.158 0.000 1.004 380 I CA -0.095 61.267 61.300 0.103 0.000 1.311 380 I CB 1.406 39.370 38.000 -0.060 0.000 1.401 380 I HN 0.196 nan 8.210 nan 0.000 0.491 381 S N 6.243 121.925 115.700 -0.029 0.000 2.475 381 S HA 0.656 5.124 4.470 -0.003 0.000 0.298 381 S C -0.999 173.529 174.600 -0.120 0.000 1.119 381 S CA -0.650 57.408 58.200 -0.236 0.000 1.085 381 S CB 1.386 64.340 63.200 -0.410 0.000 1.028 381 S HN 0.444 nan 8.310 nan 0.000 0.489 382 Y N 2.069 122.245 120.300 -0.206 0.000 2.373 382 Y HA 0.573 5.122 4.550 -0.003 0.000 0.336 382 Y C -0.737 175.161 175.900 -0.002 0.000 0.979 382 Y CA -0.785 57.265 58.100 -0.084 0.000 1.080 382 Y CB 1.996 40.519 38.460 0.105 0.000 1.190 382 Y HN 0.980 nan 8.280 nan 0.000 0.446 383 T N 5.421 119.737 114.554 -0.397 0.000 3.135 383 T HA 0.357 4.705 4.350 -0.003 0.000 0.357 383 T C -3.183 171.298 174.700 -0.365 0.000 1.112 383 T CA -1.775 60.090 62.100 -0.393 0.000 1.290 383 T CB 0.958 69.722 68.868 -0.174 0.000 1.018 383 T HN 0.498 nan 8.240 nan 0.000 0.527 384 P HA 0.140 nan 4.420 nan 0.000 0.258 384 P C -0.639 176.769 177.300 0.180 0.000 1.172 384 P CA 0.335 63.419 63.100 -0.026 0.000 0.762 384 P CB 0.188 31.931 31.700 0.071 0.000 0.764 385 K N 1.444 121.954 120.400 0.184 0.000 2.587 385 K HA 0.335 4.653 4.320 -0.003 0.000 0.276 385 K C -0.776 175.751 176.600 -0.121 0.000 0.956 385 K CA -1.068 55.196 56.287 -0.038 0.000 0.857 385 K CB 0.722 33.198 32.500 -0.039 0.000 1.431 385 K HN 0.099 nan 8.250 nan 0.000 0.420 386 N N 1.040 119.545 118.700 -0.326 0.000 2.608 386 N HA -0.196 4.542 4.740 -0.003 0.000 0.273 386 N C -1.553 173.868 175.510 -0.149 0.000 1.133 386 N CA 1.404 54.314 53.050 -0.233 0.000 0.726 386 N CB -1.236 37.195 38.487 -0.094 0.000 0.890 386 N HN 0.642 nan 8.380 nan 0.000 0.548 387 Y N -1.602 118.717 120.300 0.033 0.000 2.570 387 Y HA 0.834 5.382 4.550 -0.003 0.000 0.345 387 Y C -2.519 173.377 175.900 -0.007 0.000 1.014 387 Y CA -2.866 55.203 58.100 -0.051 0.000 1.063 387 Y CB 0.354 38.767 38.460 -0.079 0.000 1.272 387 Y HN -0.048 nan 8.280 nan 0.000 0.477 388 P HA 0.299 nan 4.420 nan 0.000 0.274 388 P C -1.070 176.363 177.300 0.221 0.000 1.246 388 P CA 0.271 63.469 63.100 0.164 0.000 0.795 388 P CB 1.746 33.489 31.700 0.072 0.000 1.006 389 D N -1.119 119.297 120.400 0.025 0.000 2.643 389 D HA 0.675 5.313 4.640 -0.003 0.000 0.283 389 D C -1.282 174.746 176.300 -0.452 0.000 1.242 389 D CA -0.198 53.739 54.000 -0.105 0.000 0.863 389 D CB 1.730 42.517 40.800 -0.022 0.000 1.382 389 D HN 0.408 nan 8.370 nan 0.000 0.444 390 F N -0.474 119.110 119.950 -0.610 0.000 2.900 390 F HA 0.691 5.216 4.527 -0.003 0.000 0.321 390 F C -2.391 173.268 175.800 -0.236 0.000 1.160 390 F CA -1.164 56.499 58.000 -0.562 0.000 0.890 390 F CB 0.549 39.298 39.000 -0.418 0.000 1.334 390 F HN 0.343 nan 8.300 nan 0.000 0.459 391 L N -0.508 120.507 121.223 -0.347 0.000 2.845 391 L HA 0.578 4.916 4.340 -0.003 0.000 0.256 391 L C -1.952 174.822 176.870 -0.159 0.000 0.968 391 L CA -0.788 53.834 54.840 -0.362 0.000 0.944 391 L CB 1.402 43.391 42.059 -0.117 0.000 1.494 391 L HN 0.856 nan 8.230 nan 0.000 0.419 392 H N 0.347 119.454 119.070 0.062 0.000 2.508 392 H HA 0.887 5.441 4.556 -0.003 0.000 0.344 392 H C -0.267 175.070 175.328 0.015 0.000 1.192 392 H CA 0.283 56.378 56.048 0.078 0.000 1.290 392 H CB 2.117 31.921 29.762 0.070 0.000 1.571 392 H HN 1.029 nan 8.280 nan 0.000 0.555 393 T N -2.337 112.302 114.554 0.142 0.000 2.168 393 T HA 0.078 4.426 4.350 -0.003 0.000 0.169 393 T C 0.594 175.185 174.700 -0.183 0.000 0.707 393 T CA -0.389 61.677 62.100 -0.057 0.000 1.189 393 T CB 0.541 69.434 68.868 0.042 0.000 2.706 393 T HN 0.613 nan 8.240 nan 0.000 0.405 394 H N -0.694 118.424 119.070 0.081 0.000 2.622 394 H HA 0.514 5.068 4.556 -0.003 0.000 0.269 394 H C -0.584 174.698 175.328 -0.077 0.000 0.977 394 H CA -0.108 55.924 56.048 -0.027 0.000 1.179 394 H CB 0.272 29.939 29.762 -0.158 0.000 1.458 394 H HN 0.306 nan 8.280 nan 0.000 0.531 395 Y N 0.359 120.728 120.300 0.115 0.000 2.621 395 Y HA 0.308 4.856 4.550 -0.003 0.000 0.334 395 Y C 0.053 175.937 175.900 -0.026 0.000 1.074 395 Y CA -1.230 56.796 58.100 -0.122 0.000 1.149 395 Y CB 1.520 39.906 38.460 -0.122 0.000 1.302 395 Y HN -0.050 nan 8.280 nan 0.000 0.501 396 E N 0.940 121.157 120.200 0.029 0.000 2.174 396 E HA 0.473 4.821 4.350 -0.003 0.000 0.282 396 E C -1.489 175.155 176.600 0.074 0.000 0.992 396 E CA -0.558 55.901 56.400 0.099 0.000 0.803 396 E CB 1.549 31.311 29.700 0.104 0.000 1.090 396 E HN 0.234 nan 8.360 nan 0.000 0.396 397 V N 2.947 122.904 119.914 0.072 0.000 2.350 397 V HA 0.271 4.389 4.120 -0.003 0.000 0.285 397 V C -0.382 175.715 176.094 0.004 0.000 1.014 397 V CA -0.632 61.739 62.300 0.119 0.000 0.831 397 V CB 1.452 33.409 31.823 0.223 0.000 1.000 397 V HN 0.547 nan 8.190 nan 0.000 0.433 398 S N 5.572 121.173 115.700 -0.165 0.000 2.454 398 S HA 0.908 5.376 4.470 -0.003 0.000 0.306 398 S C -0.717 173.583 174.600 -0.501 0.000 1.100 398 S CA -0.465 57.345 58.200 -0.651 0.000 1.087 398 S CB 1.111 63.547 63.200 -1.274 0.000 1.019 398 S HN 0.630 nan 8.310 nan 0.000 0.480 399 F N 1.402 121.273 119.950 -0.132 0.000 2.631 399 F HA 0.897 5.422 4.527 -0.003 0.000 0.308 399 F C -1.367 174.540 175.800 0.179 0.000 1.097 399 F CA -1.553 56.487 58.000 0.067 0.000 0.952 399 F CB 0.927 39.995 39.000 0.113 0.000 1.307 399 F HN 0.417 nan 8.300 nan 0.000 0.450 400 L N -0.029 121.352 121.223 0.264 0.000 2.556 400 L HA 1.009 5.347 4.340 -0.003 0.000 0.257 400 L C -0.115 176.767 176.870 0.020 0.000 0.955 400 L CA -0.072 54.869 54.840 0.168 0.000 0.850 400 L CB 1.440 43.584 42.059 0.141 0.000 1.398 400 L HN 1.845 nan 8.230 nan 0.000 0.412 401 G N 1.175 109.989 108.800 0.024 0.000 2.601 401 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.252 401 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.252 401 G C -0.175 174.751 174.900 0.043 0.000 1.294 401 G CA 0.071 45.165 45.100 -0.010 0.000 0.912 401 G HN 0.973 nan 8.290 nan 0.000 0.574 402 M N 1.328 120.945 119.600 0.028 0.000 2.242 402 M HA 0.487 4.965 4.480 -0.003 0.000 0.344 402 M C 1.291 177.720 176.300 0.215 0.000 1.140 402 M CA 0.520 55.859 55.300 0.065 0.000 1.160 402 M CB 0.794 33.373 32.600 -0.034 0.000 1.491 402 M HN 0.938 nan 8.290 nan 0.000 0.459 403 G N 0.561 109.454 108.800 0.154 0.000 2.528 403 G HA2 0.181 4.139 3.960 -0.003 0.000 0.289 403 G HA3 0.181 4.139 3.960 -0.003 0.000 0.289 403 G C 0.372 175.254 174.900 -0.031 0.000 1.192 403 G CA -0.431 44.685 45.100 0.027 0.000 0.921 403 G HN 0.926 nan 8.290 nan 0.000 0.512 404 E N -0.126 120.012 120.200 -0.104 0.000 2.007 404 E HA -0.220 4.128 4.350 -0.003 0.000 0.203 404 E C 2.239 178.819 176.600 -0.032 0.000 1.020 404 E CA 1.899 58.267 56.400 -0.054 0.000 0.845 404 E CB -0.096 29.572 29.700 -0.054 0.000 0.779 404 E HN 0.538 nan 8.360 nan 0.000 0.466 405 E N 0.651 120.829 120.200 -0.037 0.000 2.136 405 E HA -0.317 4.031 4.350 -0.003 0.000 0.202 405 E C 1.996 178.590 176.600 -0.010 0.000 1.019 405 E CA 1.727 58.114 56.400 -0.022 0.000 0.819 405 E CB -0.660 29.023 29.700 -0.029 0.000 0.739 405 E HN 0.554 nan 8.360 nan 0.000 0.458 406 E N 0.903 121.095 120.200 -0.013 0.000 2.077 406 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 406 E C 2.087 178.691 176.600 0.008 0.000 0.989 406 E CA 1.086 57.486 56.400 -0.001 0.000 0.800 406 E CB -0.062 29.639 29.700 0.002 0.000 0.746 406 E HN 0.272 nan 8.360 nan 0.000 0.452 407 A N 1.548 124.361 122.820 -0.011 0.000 1.902 407 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 407 A C 2.149 179.784 177.584 0.085 0.000 1.181 407 A CA 1.350 53.370 52.037 -0.029 0.000 0.623 407 A CB -0.448 18.496 19.000 -0.093 0.000 0.818 407 A HN 0.175 nan 8.150 nan 0.000 0.443 408 R N -0.510 120.023 120.500 0.055 0.000 2.083 408 R HA -0.125 4.213 4.340 -0.003 0.000 0.237 408 R C 2.375 178.711 176.300 0.060 0.000 1.137 408 R CA 1.341 57.478 56.100 0.061 0.000 0.951 408 R CB -0.659 29.659 30.300 0.030 0.000 0.851 408 R HN 0.500 nan 8.270 nan 0.000 0.434 409 A N 1.071 123.917 122.820 0.045 0.000 2.125 409 A HA -0.015 4.303 4.320 -0.003 0.000 0.219 409 A C 1.983 179.598 177.584 0.051 0.000 1.156 409 A CA 1.497 53.555 52.037 0.035 0.000 0.671 409 A CB -0.222 18.790 19.000 0.021 0.000 0.794 409 A HN 0.386 nan 8.150 nan 0.000 0.459 410 A N -2.169 120.711 122.820 0.100 0.000 2.345 410 A HA 0.460 4.778 4.320 -0.003 0.000 0.225 410 A C 1.702 179.342 177.584 0.093 0.000 1.243 410 A CA 1.008 53.126 52.037 0.135 0.000 0.875 410 A CB -0.692 18.450 19.000 0.236 0.000 0.929 410 A HN 1.722 nan 8.150 nan 0.000 0.502 411 G N -0.914 107.921 108.800 0.058 0.000 2.268 411 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.240 411 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.240 411 G C 0.185 175.057 174.900 -0.047 0.000 1.010 411 G CA 0.360 45.442 45.100 -0.030 0.000 0.618 411 G HN 0.716 nan 8.290 nan 0.000 0.516 412 H N 1.085 120.152 119.070 -0.005 0.000 2.871 412 H HA 0.475 5.029 4.556 -0.003 0.000 0.355 412 H C 0.549 175.874 175.328 -0.005 0.000 1.092 412 H CA 0.795 56.840 56.048 -0.005 0.000 1.420 412 H CB 0.759 30.517 29.762 -0.005 0.000 1.400 412 H HN 0.337 nan 8.280 nan 0.000 0.604 413 E N 4.308 124.571 120.200 0.106 0.000 2.103 413 E HA 0.178 4.526 4.350 -0.003 0.000 0.254 413 E C -0.351 176.285 176.600 0.060 0.000 0.940 413 E CA -0.431 56.003 56.400 0.058 0.000 0.771 413 E CB 0.076 29.793 29.700 0.028 0.000 1.153 413 E HN 0.569 nan 8.360 nan 0.000 0.428 414 I N 1.031 121.633 120.570 0.053 0.000 2.970 414 I HA 0.549 4.717 4.170 -0.003 0.000 0.310 414 I C -0.072 176.054 176.117 0.014 0.000 1.010 414 I CA -0.898 60.420 61.300 0.029 0.000 1.228 414 I CB 1.245 39.253 38.000 0.013 0.000 1.433 414 I HN 0.123 nan 8.210 nan 0.000 0.573 415 V N -0.202 119.714 119.914 0.003 0.000 3.078 415 V HA 0.752 4.870 4.120 -0.003 0.000 0.311 415 V C -0.447 175.641 176.094 -0.009 0.000 1.138 415 V CA -0.434 61.866 62.300 0.000 0.000 1.007 415 V CB 1.514 33.337 31.823 0.000 0.000 1.045 415 V HN 0.970 nan 8.190 nan 0.000 0.432 416 T N 2.705 117.255 114.554 -0.006 0.000 3.031 416 T HA 0.583 4.931 4.350 -0.003 0.000 0.305 416 T C -1.460 173.234 174.700 -0.009 0.000 0.985 416 T CA -0.180 61.912 62.100 -0.014 0.000 1.008 416 T CB 0.962 69.827 68.868 -0.005 0.000 1.005 416 T HN 0.935 nan 8.240 nan 0.000 0.444 417 I N 6.358 126.913 120.570 -0.024 0.000 2.315 417 I HA 0.623 4.791 4.170 -0.003 0.000 0.291 417 I C -0.252 175.866 176.117 0.003 0.000 1.006 417 I CA -0.061 61.238 61.300 -0.001 0.000 1.265 417 I CB 0.300 38.305 38.000 0.008 0.000 1.387 417 I HN 0.737 nan 8.210 nan 0.000 0.475 418 K N 6.806 127.214 120.400 0.014 0.000 2.522 418 K HA 0.695 5.013 4.320 -0.003 0.000 0.275 418 K C -1.747 174.838 176.600 -0.024 0.000 1.006 418 K CA -1.058 55.209 56.287 -0.034 0.000 0.890 418 K CB 1.754 34.182 32.500 -0.121 0.000 1.475 418 K HN 0.308 nan 8.250 nan 0.000 0.441 419 M N 1.656 121.181 119.600 -0.123 0.000 2.393 419 M HA 0.424 4.902 4.480 -0.003 0.000 0.299 419 M C -2.673 173.530 176.300 -0.162 0.000 1.103 419 M CA -2.399 52.867 55.300 -0.057 0.000 0.910 419 M CB 1.702 34.341 32.600 0.065 0.000 1.659 419 M HN 0.595 nan 8.290 nan 0.000 0.445 420 P HA 0.328 nan 4.420 nan 0.000 0.275 420 P C -2.762 174.575 177.300 0.062 0.000 1.266 420 P CA -0.897 62.237 63.100 0.055 0.000 0.793 420 P CB -0.472 31.275 31.700 0.078 0.000 1.074 421 P HA 0.229 nan 4.420 nan 0.000 0.278 421 P C -0.791 176.545 177.300 0.059 0.000 1.266 421 P CA -0.259 62.875 63.100 0.056 0.000 0.807 421 P CB 0.348 32.077 31.700 0.049 0.000 1.094 422 D N 0.388 120.820 120.400 0.053 0.000 2.382 422 D HA 0.329 4.967 4.640 -0.003 0.000 0.259 422 D C 0.402 176.727 176.300 0.042 0.000 1.224 422 D CA 1.161 55.191 54.000 0.049 0.000 0.894 422 D CB -0.087 40.737 40.800 0.041 0.000 1.127 422 D HN 0.391 nan 8.370 nan 0.000 0.487 423 T N -1.387 113.192 114.554 0.042 0.000 2.802 423 T HA 0.245 4.593 4.350 -0.003 0.000 0.311 423 T C 0.712 175.433 174.700 0.035 0.000 1.405 423 T CA -1.007 61.115 62.100 0.037 0.000 1.016 423 T CB 1.170 70.062 68.868 0.039 0.000 1.352 423 T HN 0.353 nan 8.240 nan 0.000 0.498 424 E N 0.812 121.030 120.200 0.031 0.000 2.401 424 E HA -0.100 4.248 4.350 -0.003 0.000 0.199 424 E C 0.961 177.580 176.600 0.031 0.000 1.023 424 E CA 1.110 57.526 56.400 0.028 0.000 0.859 424 E CB -0.559 29.155 29.700 0.024 0.000 0.780 424 E HN 0.711 nan 8.360 nan 0.000 0.523 425 N N 0.610 119.333 118.700 0.038 0.000 2.270 425 N HA 0.103 4.842 4.740 -0.003 0.000 0.198 425 N C 1.000 176.543 175.510 0.055 0.000 1.117 425 N CA -0.134 52.942 53.050 0.044 0.000 0.845 425 N CB 0.594 39.108 38.487 0.046 0.000 0.980 425 N HN 0.314 nan 8.380 nan 0.000 0.486 426 G N 2.138 110.970 108.800 0.053 0.000 2.698 426 G HA2 -0.376 3.582 3.960 -0.003 0.000 0.337 426 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.337 426 G C 0.740 175.693 174.900 0.088 0.000 1.286 426 G CA 0.548 45.687 45.100 0.064 0.000 1.000 426 G HN 0.212 nan 8.290 nan 0.000 0.547 427 L N 1.313 122.602 121.223 0.111 0.000 2.270 427 L HA 0.099 4.437 4.340 -0.003 0.000 0.210 427 L C 1.270 178.239 176.870 0.164 0.000 1.104 427 L CA 0.425 55.359 54.840 0.157 0.000 0.804 427 L CB -0.377 41.817 42.059 0.226 0.000 0.937 427 L HN 0.372 nan 8.230 nan 0.000 0.450 428 N N 2.012 120.803 118.700 0.151 0.000 3.117 428 N HA 0.046 4.784 4.740 -0.003 0.000 0.323 428 N C -0.347 175.217 175.510 0.091 0.000 1.245 428 N CA 0.288 53.428 53.050 0.151 0.000 1.191 428 N CB -0.155 38.411 38.487 0.132 0.000 1.451 428 N HN 0.147 nan 8.380 nan 0.000 0.555 429 V N -3.938 116.018 119.914 0.070 0.000 3.007 429 V HA 0.696 4.814 4.120 -0.003 0.000 0.311 429 V C 0.466 176.551 176.094 -0.016 0.000 1.120 429 V CA -1.324 60.991 62.300 0.025 0.000 0.980 429 V CB 1.619 33.462 31.823 0.033 0.000 1.033 429 V HN 0.025 nan 8.190 nan 0.000 0.429 430 A N 3.433 126.194 122.820 -0.098 0.000 2.305 430 A HA 0.611 4.929 4.320 -0.003 0.000 0.236 430 A C 0.154 177.674 177.584 -0.108 0.000 1.392 430 A CA 0.264 52.168 52.037 -0.221 0.000 1.205 430 A CB -1.408 17.266 19.000 -0.542 0.000 0.881 430 A HN 0.795 nan 8.150 nan 0.000 0.558 431 L N 0.478 121.694 121.223 -0.011 0.000 2.422 431 L HA 0.466 4.804 4.340 -0.003 0.000 0.264 431 L C -2.557 174.352 176.870 0.065 0.000 0.984 431 L CA -2.193 52.676 54.840 0.048 0.000 0.819 431 L CB 3.241 45.331 42.059 0.053 0.000 1.330 431 L HN 0.074 nan 8.230 nan 0.000 0.410 432 P HA 0.581 nan 4.420 nan 0.000 0.280 432 P C -1.448 175.964 177.300 0.187 0.000 1.272 432 P CA -0.416 62.806 63.100 0.204 0.000 0.819 432 P CB 2.403 34.206 31.700 0.172 0.000 1.122 433 A N -0.008 122.983 122.820 0.284 0.000 2.609 433 A HA 0.771 5.089 4.320 -0.003 0.000 0.291 433 A C -0.468 177.217 177.584 0.168 0.000 1.096 433 A CA 0.021 52.169 52.037 0.186 0.000 0.684 433 A CB 1.005 20.084 19.000 0.132 0.000 1.282 433 A HN 0.838 nan 8.150 nan 0.000 0.412 434 S N -0.275 115.505 115.700 0.133 0.000 2.872 434 S HA 0.346 4.815 4.470 -0.003 0.000 0.289 434 S C -1.851 172.811 174.600 0.103 0.000 1.245 434 S CA -0.498 57.743 58.200 0.069 0.000 1.270 434 S CB -0.108 63.132 63.200 0.066 0.000 1.344 434 S HN 0.686 nan 8.310 nan 0.000 0.438 435 D N 1.931 122.383 120.400 0.087 0.000 2.455 435 D HA 0.344 4.982 4.640 -0.003 0.000 0.241 435 D C 0.448 176.831 176.300 0.139 0.000 1.138 435 D CA 0.329 54.382 54.000 0.088 0.000 0.877 435 D CB 0.111 40.946 40.800 0.059 0.000 1.187 435 D HN 0.578 nan 8.370 nan 0.000 0.451 436 R N 0.524 121.078 120.500 0.089 0.000 3.951 436 R HA -0.161 4.177 4.340 -0.003 0.000 0.352 436 R C 0.829 177.256 176.300 0.212 0.000 1.178 436 R CA 1.397 57.525 56.100 0.046 0.000 0.949 436 R CB -2.987 27.223 30.300 -0.149 0.000 1.452 436 R HN 0.688 nan 8.270 nan 0.000 0.540 437 T N -5.118 109.611 114.554 0.292 0.000 3.130 437 T HA 0.255 4.603 4.350 -0.003 0.000 0.288 437 T C 1.500 176.398 174.700 0.330 0.000 0.936 437 T CA -0.391 61.981 62.100 0.453 0.000 0.897 437 T CB 0.131 69.278 68.868 0.465 0.000 1.178 437 T HN -0.153 nan 8.240 nan 0.000 0.543 438 M N 1.470 121.211 119.600 0.235 0.000 2.086 438 M HA 0.203 4.681 4.480 -0.003 0.000 0.261 438 M C 2.077 178.572 176.300 0.325 0.000 1.067 438 M CA 1.256 56.727 55.300 0.283 0.000 1.116 438 M CB -1.449 31.265 32.600 0.189 0.000 1.348 438 M HN 0.308 nan 8.290 nan 0.000 0.407 439 L N -1.428 119.889 121.223 0.157 0.000 2.012 439 L HA -0.254 4.084 4.340 -0.003 0.000 0.210 439 L C 2.532 179.599 176.870 0.327 0.000 1.073 439 L CA 1.582 56.472 54.840 0.084 0.000 0.748 439 L CB -0.888 41.095 42.059 -0.127 0.000 0.891 439 L HN 0.213 nan 8.230 nan 0.000 0.431 440 Y N -0.512 120.034 120.300 0.411 0.000 2.165 440 Y HA -0.316 4.232 4.550 -0.003 0.000 0.286 440 Y C 2.665 178.678 175.900 0.188 0.000 1.155 440 Y CA 0.675 58.965 58.100 0.317 0.000 1.164 440 Y CB -0.451 38.140 38.460 0.218 0.000 0.978 440 Y HN 0.205 nan 8.280 nan 0.000 0.513 441 A N -0.121 122.882 122.820 0.305 0.000 1.908 441 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 441 A C 1.650 179.133 177.584 -0.168 0.000 1.181 441 A CA 1.700 53.754 52.037 0.029 0.000 0.627 441 A CB -1.022 17.953 19.000 -0.042 0.000 0.818 441 A HN 0.489 nan 8.150 nan 0.000 0.445 442 F N -0.103 119.936 119.950 0.148 0.000 2.727 442 F HA 0.293 4.818 4.527 -0.003 0.000 0.302 442 F C 1.704 177.590 175.800 0.142 0.000 1.097 442 F CA -0.226 57.842 58.000 0.113 0.000 1.330 442 F CB -0.161 38.873 39.000 0.056 0.000 1.084 442 F HN 0.233 nan 8.300 nan 0.000 0.578 443 G N 0.480 109.489 108.800 0.349 0.000 2.636 443 G HA2 0.142 4.100 3.960 -0.003 0.000 0.246 443 G HA3 0.142 4.100 3.960 -0.003 0.000 0.246 443 G C -0.536 174.540 174.900 0.293 0.000 1.216 443 G CA -0.536 44.806 45.100 0.403 0.000 0.854 443 G HN 0.040 nan 8.290 nan 0.000 0.572 444 K N 0.172 120.737 120.400 0.275 0.000 2.310 444 K HA 0.448 4.766 4.320 -0.003 0.000 0.290 444 K C 0.985 177.686 176.600 0.168 0.000 1.077 444 K CA 0.670 57.069 56.287 0.188 0.000 0.922 444 K CB 0.150 32.743 32.500 0.154 0.000 1.057 444 K HN 1.284 nan 8.250 nan 0.000 0.479 445 G N 3.164 112.054 108.800 0.150 0.000 2.176 445 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.252 445 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.252 445 G C 0.504 175.492 174.900 0.147 0.000 1.024 445 G CA 0.777 45.976 45.100 0.165 0.000 0.755 445 G HN 0.817 nan 8.290 nan 0.000 0.507 446 T N -4.227 110.361 114.554 0.058 0.000 2.975 446 T HA 0.605 4.953 4.350 -0.003 0.000 0.257 446 T C 2.367 176.925 174.700 -0.236 0.000 1.003 446 T CA 1.363 63.379 62.100 -0.141 0.000 0.932 446 T CB 0.308 69.245 68.868 0.115 0.000 1.087 446 T HN 1.343 nan 8.240 nan 0.000 0.512 447 A N 3.185 125.976 122.820 -0.049 0.000 1.940 447 A HA -0.272 4.046 4.320 -0.003 0.000 0.221 447 A C 2.016 179.587 177.584 -0.022 0.000 1.190 447 A CA 2.405 54.441 52.037 -0.002 0.000 0.647 447 A CB -1.493 17.526 19.000 0.032 0.000 0.821 447 A HN 0.979 nan 8.150 nan 0.000 0.457 448 H N -2.266 116.866 119.070 0.103 0.000 2.557 448 H HA 0.109 4.663 4.556 -0.003 0.000 0.287 448 H C 1.381 176.807 175.328 0.165 0.000 1.043 448 H CA 1.403 57.523 56.048 0.121 0.000 1.226 448 H CB -0.568 29.239 29.762 0.075 0.000 1.361 448 H HN 0.513 nan 8.280 nan 0.000 0.592 449 M N 0.555 120.035 119.600 -0.201 0.000 2.371 449 M HA 0.080 4.558 4.480 -0.003 0.000 0.246 449 M C 1.777 178.140 176.300 0.105 0.000 1.103 449 M CA 0.456 55.722 55.300 -0.058 0.000 1.010 449 M CB 0.396 32.745 32.600 -0.418 0.000 1.457 449 M HN 0.460 nan 8.290 nan 0.000 0.486 450 S N 0.261 116.044 115.700 0.139 0.000 2.440 450 S HA 0.095 4.563 4.470 -0.003 0.000 0.240 450 S C 1.146 175.833 174.600 0.146 0.000 1.014 450 S CA 0.641 58.957 58.200 0.193 0.000 0.980 450 S CB -0.660 62.610 63.200 0.116 0.000 0.775 450 S HN 0.647 nan 8.310 nan 0.000 0.499 451 G N 0.152 108.988 108.800 0.061 0.000 2.371 451 G HA2 0.269 4.227 3.960 -0.003 0.000 0.663 451 G HA3 0.269 4.227 3.960 -0.003 0.000 0.663 451 G C -1.319 173.341 174.900 -0.400 0.000 1.311 451 G CA -0.557 44.439 45.100 -0.173 0.000 0.985 451 G HN 0.721 nan 8.290 nan 0.000 0.566 452 F N 0.990 120.471 119.950 -0.782 0.000 2.608 452 F HA 0.805 5.330 4.527 -0.003 0.000 0.309 452 F C -0.630 174.907 175.800 -0.438 0.000 1.103 452 F CA -0.084 57.471 58.000 -0.742 0.000 0.954 452 F CB 2.146 40.388 39.000 -1.263 0.000 1.267 452 F HN 1.019 nan 8.300 nan 0.000 0.444 453 Q N 4.894 123.994 119.800 -1.167 0.000 2.438 453 Q HA 0.430 4.768 4.340 -0.003 0.000 0.272 453 Q C -2.306 173.410 176.000 -0.474 0.000 0.994 453 Q CA -1.155 54.324 55.803 -0.541 0.000 0.887 453 Q CB 2.867 31.513 28.738 -0.153 0.000 1.432 453 Q HN 0.788 nan 8.270 nan 0.000 0.392 454 K N 2.617 122.984 120.400 -0.056 0.000 2.512 454 K HA 0.695 5.013 4.320 -0.003 0.000 0.263 454 K C -1.793 174.799 176.600 -0.013 0.000 0.966 454 K CA -0.819 55.448 56.287 -0.033 0.000 0.851 454 K CB 2.376 34.845 32.500 -0.053 0.000 1.395 454 K HN 0.787 nan 8.250 nan 0.000 0.440 455 I N 2.656 123.123 120.570 -0.171 0.000 2.582 455 I HA 0.301 4.469 4.170 -0.003 0.000 0.292 455 I C -1.147 174.892 176.117 -0.130 0.000 1.066 455 I CA -1.114 59.992 61.300 -0.324 0.000 1.053 455 I CB 2.345 39.957 38.000 -0.646 0.000 1.241 455 I HN 0.311 nan 8.210 nan 0.000 0.421 456 V N 7.447 127.312 119.914 -0.081 0.000 2.370 456 V HA 0.500 4.618 4.120 -0.003 0.000 0.283 456 V C -0.076 175.970 176.094 -0.081 0.000 1.023 456 V CA -0.359 61.910 62.300 -0.051 0.000 0.857 456 V CB 1.371 33.190 31.823 -0.006 0.000 0.985 456 V HN 0.412 nan 8.190 nan 0.000 0.443 457 I N 3.106 123.638 120.570 -0.064 0.000 2.646 457 I HA 0.459 4.627 4.170 -0.003 0.000 0.299 457 I C -0.534 175.569 176.117 -0.023 0.000 1.036 457 I CA -0.649 60.619 61.300 -0.053 0.000 1.074 457 I CB 2.237 40.208 38.000 -0.049 0.000 1.258 457 I HN 0.451 nan 8.210 nan 0.000 0.430 458 D N 4.605 125.002 120.400 -0.005 0.000 2.347 458 D HA 0.362 5.000 4.640 -0.003 0.000 0.235 458 D C -0.178 176.143 176.300 0.034 0.000 1.149 458 D CA -0.175 53.851 54.000 0.044 0.000 0.850 458 D CB 1.606 42.470 40.800 0.106 0.000 1.061 458 D HN 0.632 nan 8.370 nan 0.000 0.487 459 A N 4.066 126.905 122.820 0.032 0.000 2.524 459 A HA 0.252 4.571 4.320 -0.003 0.000 0.250 459 A C 0.149 177.747 177.584 0.023 0.000 1.078 459 A CA 0.030 52.080 52.037 0.021 0.000 0.761 459 A CB -0.048 18.963 19.000 0.018 0.000 1.012 459 A HN 0.653 nan 8.150 nan 0.000 0.500 460 K N 1.550 121.959 120.400 0.015 0.000 6.320 460 K HA -0.081 4.237 4.320 -0.003 0.000 0.744 460 K C 0.349 176.959 176.600 0.016 0.000 1.766 460 K CA 1.165 57.459 56.287 0.011 0.000 1.669 460 K CB -1.851 30.653 32.500 0.007 0.000 2.014 460 K HN 1.335 nan 8.250 nan 0.000 0.322 461 T N 0.110 114.671 114.554 0.013 0.000 5.518 461 T HA -0.192 4.156 4.350 -0.003 0.000 0.269 461 T C 0.337 175.045 174.700 0.013 0.000 2.211 461 T CA 0.747 62.856 62.100 0.015 0.000 3.785 461 T CB -0.660 68.222 68.868 0.024 0.000 0.437 461 T HN 0.715 nan 8.240 nan 0.000 0.789 462 R N 1.154 121.662 120.500 0.013 0.000 3.615 462 R HA -0.214 4.124 4.340 -0.003 0.000 0.248 462 R C 0.025 176.322 176.300 -0.005 0.000 1.073 462 R CA 1.351 57.453 56.100 0.003 0.000 0.710 462 R CB -1.488 28.811 30.300 -0.001 0.000 1.074 462 R HN 0.442 nan 8.270 nan 0.000 0.494 463 K N 0.761 121.163 120.400 0.003 0.000 2.295 463 K HA 0.256 4.574 4.320 -0.003 0.000 0.270 463 K C 0.185 176.765 176.600 -0.034 0.000 1.011 463 K CA -0.366 55.915 56.287 -0.010 0.000 0.953 463 K CB 1.042 33.545 32.500 0.005 0.000 0.956 463 K HN -0.116 nan 8.250 nan 0.000 0.477 464 V N 4.902 124.783 119.914 -0.055 0.000 2.530 464 V HA -0.026 4.092 4.120 -0.003 0.000 0.282 464 V C 0.794 176.831 176.094 -0.095 0.000 1.048 464 V CA 0.009 62.256 62.300 -0.089 0.000 0.997 464 V CB 1.202 32.956 31.823 -0.115 0.000 0.987 464 V HN 0.648 nan 8.190 nan 0.000 0.477 465 L N 3.918 125.072 121.223 -0.115 0.000 2.388 465 L HA 0.546 4.884 4.340 -0.003 0.000 0.209 465 L C 0.992 177.804 176.870 -0.098 0.000 1.061 465 L CA 1.046 55.803 54.840 -0.137 0.000 0.834 465 L CB -0.494 41.441 42.059 -0.207 0.000 1.029 465 L HN 0.811 nan 8.230 nan 0.000 0.473 466 G N -1.280 107.469 108.800 -0.085 0.000 2.702 466 G HA2 0.641 4.599 3.960 -0.003 0.000 0.296 466 G HA3 0.641 4.599 3.960 -0.003 0.000 0.296 466 G C -1.898 172.926 174.900 -0.125 0.000 1.463 466 G CA 0.061 45.119 45.100 -0.069 0.000 0.890 466 G HN 0.171 nan 8.290 nan 0.000 0.534 467 A N 1.717 124.387 122.820 -0.249 0.000 2.342 467 A HA 0.923 5.241 4.320 -0.003 0.000 0.323 467 A C -0.783 176.777 177.584 -0.041 0.000 1.125 467 A CA -0.726 51.205 52.037 -0.177 0.000 0.785 467 A CB 1.144 19.944 19.000 -0.334 0.000 1.221 467 A HN 0.780 nan 8.150 nan 0.000 0.463 468 H N 1.980 121.337 119.070 0.479 0.000 2.759 468 H HA 0.457 5.011 4.556 -0.003 0.000 0.354 468 H C -1.555 174.064 175.328 0.486 0.000 1.074 468 H CA -0.393 55.944 56.048 0.482 0.000 1.226 468 H CB 2.042 31.988 29.762 0.307 0.000 1.648 468 H HN 0.844 nan 8.280 nan 0.000 0.529 469 H N 1.986 121.233 119.070 0.295 0.000 3.029 469 H HA 0.330 4.884 4.556 -0.003 0.000 0.358 469 H C -1.960 173.367 175.328 -0.000 0.000 1.129 469 H CA -0.467 55.641 56.048 0.100 0.000 1.230 469 H CB 1.842 31.642 29.762 0.063 0.000 1.827 469 H HN 0.379 nan 8.280 nan 0.000 0.530 470 V N 5.153 124.771 119.914 -0.494 0.000 2.443 470 V HA 0.674 4.792 4.120 -0.003 0.000 0.293 470 V C 0.555 176.281 176.094 -0.613 0.000 1.021 470 V CA 0.435 62.531 62.300 -0.340 0.000 0.848 470 V CB 0.963 32.690 31.823 -0.161 0.000 0.998 470 V HN 1.078 nan 8.190 nan 0.000 0.424 471 G N 4.151 112.767 108.800 -0.308 0.000 2.579 471 G HA2 0.274 4.232 3.960 -0.003 0.000 0.080 471 G HA3 0.274 4.232 3.960 -0.003 0.000 0.080 471 G C -1.818 172.934 174.900 -0.246 0.000 1.040 471 G CA -0.261 44.741 45.100 -0.163 0.000 1.118 471 G HN 0.439 nan 8.290 nan 0.000 0.485 472 Y N -0.738 119.791 120.300 0.381 0.000 2.609 472 Y HA 0.530 5.078 4.550 -0.003 0.000 0.336 472 Y C 0.794 176.776 175.900 0.138 0.000 1.129 472 Y CA 0.054 58.303 58.100 0.247 0.000 1.040 472 Y CB 2.073 40.657 38.460 0.206 0.000 1.310 472 Y HN 1.992 nan 8.280 nan 0.000 0.460 473 G N 0.081 109.009 108.800 0.214 0.000 2.272 473 G HA2 -0.001 3.957 3.960 -0.003 0.000 0.280 473 G HA3 -0.001 3.957 3.960 -0.003 0.000 0.280 473 G C 0.248 175.107 174.900 -0.069 0.000 1.067 473 G CA 0.707 45.849 45.100 0.070 0.000 0.902 473 G HN 1.384 nan 8.290 nan 0.000 0.500 474 A N -1.041 121.662 122.820 -0.194 0.000 2.141 474 A HA 0.503 4.822 4.320 -0.003 0.000 0.196 474 A C 1.830 179.287 177.584 -0.212 0.000 1.502 474 A CA 1.474 53.293 52.037 -0.364 0.000 1.075 474 A CB -0.041 18.250 19.000 -1.181 0.000 1.217 474 A HN 0.398 nan 8.150 nan 0.000 0.477 475 K N 0.659 120.896 120.400 -0.271 0.000 2.000 475 K HA -0.300 4.018 4.320 -0.003 0.000 0.218 475 K C 1.517 178.005 176.600 -0.186 0.000 1.053 475 K CA 2.379 58.465 56.287 -0.335 0.000 0.946 475 K CB -0.391 31.823 32.500 -0.477 0.000 0.723 475 K HN 0.328 nan 8.250 nan 0.000 0.446 476 D N -0.548 119.766 120.400 -0.143 0.000 2.190 476 D HA -0.152 4.486 4.640 -0.003 0.000 0.200 476 D C 1.606 177.920 176.300 0.025 0.000 0.992 476 D CA 1.398 55.353 54.000 -0.074 0.000 0.854 476 D CB -0.003 40.800 40.800 0.004 0.000 0.936 476 D HN 0.423 nan 8.370 nan 0.000 0.462 477 A N -0.561 122.318 122.820 0.099 0.000 1.898 477 A HA -0.107 4.211 4.320 -0.003 0.000 0.216 477 A C 1.899 179.577 177.584 0.155 0.000 1.181 477 A CA 0.796 52.943 52.037 0.184 0.000 0.620 477 A CB -1.003 18.070 19.000 0.120 0.000 0.819 477 A HN 0.267 nan 8.150 nan 0.000 0.442 478 F N 1.059 120.949 119.950 -0.100 0.000 2.236 478 F HA -0.238 4.287 4.527 -0.003 0.000 0.302 478 F C 2.642 178.346 175.800 -0.160 0.000 1.073 478 F CA 1.593 59.534 58.000 -0.098 0.000 1.336 478 F CB -0.522 38.407 39.000 -0.118 0.000 1.040 478 F HN 0.407 nan 8.300 nan 0.000 0.507 479 Q N -1.236 118.471 119.800 -0.156 0.000 2.050 479 Q HA -0.225 4.113 4.340 -0.003 0.000 0.202 479 Q C 1.944 177.703 176.000 -0.402 0.000 0.980 479 Q CA 2.153 57.713 55.803 -0.406 0.000 0.840 479 Q CB -0.638 27.634 28.738 -0.778 0.000 0.898 479 Q HN 0.498 nan 8.270 nan 0.000 0.424 480 Y N 0.120 120.405 120.300 -0.026 0.000 2.347 480 Y HA -0.067 4.481 4.550 -0.003 0.000 0.294 480 Y C 2.146 178.010 175.900 -0.059 0.000 1.117 480 Y CA 0.028 58.106 58.100 -0.036 0.000 1.184 480 Y CB -0.128 38.316 38.460 -0.027 0.000 1.047 480 Y HN 0.067 nan 8.280 nan 0.000 0.546 481 L N 1.119 122.365 121.223 0.039 0.000 2.079 481 L HA -0.218 4.120 4.340 -0.003 0.000 0.210 481 L C 1.778 178.580 176.870 -0.114 0.000 1.081 481 L CA 1.873 56.666 54.840 -0.078 0.000 0.752 481 L CB -0.962 40.947 42.059 -0.250 0.000 0.896 481 L HN 0.196 nan 8.230 nan 0.000 0.433 482 N N -1.021 117.609 118.700 -0.117 0.000 2.106 482 N HA -0.166 4.572 4.740 -0.003 0.000 0.188 482 N C 1.787 177.265 175.510 -0.052 0.000 1.029 482 N CA 1.583 54.577 53.050 -0.093 0.000 0.848 482 N CB -0.242 38.203 38.487 -0.069 0.000 1.007 482 N HN 0.218 nan 8.380 nan 0.000 0.423 483 V N 0.828 120.727 119.914 -0.026 0.000 2.324 483 V HA -0.235 3.883 4.120 -0.003 0.000 0.250 483 V C 2.216 178.312 176.094 0.004 0.000 1.060 483 V CA 1.490 63.792 62.300 0.003 0.000 1.042 483 V CB -0.503 31.347 31.823 0.044 0.000 0.650 483 V HN 0.371 nan 8.190 nan 0.000 0.450 484 L N -1.067 120.157 121.223 0.002 0.000 2.109 484 L HA -0.100 4.238 4.340 -0.003 0.000 0.207 484 L C 2.285 179.141 176.870 -0.023 0.000 1.086 484 L CA 1.358 56.195 54.840 -0.004 0.000 0.760 484 L CB -0.416 41.642 42.059 -0.001 0.000 0.910 484 L HN 0.257 nan 8.230 nan 0.000 0.437 485 I N -0.083 120.459 120.570 -0.046 0.000 2.361 485 I HA -0.291 3.877 4.170 -0.003 0.000 0.251 485 I C 2.327 178.420 176.117 -0.040 0.000 1.133 485 I CA 1.387 62.652 61.300 -0.059 0.000 1.413 485 I CB -0.252 37.691 38.000 -0.093 0.000 1.073 485 I HN 0.237 nan 8.210 nan 0.000 0.424 486 K N 0.426 120.808 120.400 -0.030 0.000 2.288 486 K HA -0.120 4.198 4.320 -0.003 0.000 0.201 486 K C 1.944 178.540 176.600 -0.007 0.000 1.048 486 K CA 0.803 57.079 56.287 -0.018 0.000 0.956 486 K CB -0.001 32.492 32.500 -0.010 0.000 0.746 486 K HN 0.435 nan 8.250 nan 0.000 0.461 487 Q N -0.262 119.535 119.800 -0.006 0.000 2.378 487 Q HA 0.019 4.357 4.340 -0.003 0.000 0.205 487 Q C 0.189 176.187 176.000 -0.002 0.000 0.954 487 Q CA 0.585 56.389 55.803 0.000 0.000 0.901 487 Q CB 0.528 29.268 28.738 0.003 0.000 0.981 487 Q HN 0.388 nan 8.270 nan 0.000 0.483 488 G N 1.754 110.549 108.800 -0.009 0.000 2.943 488 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.250 488 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.250 488 G C -1.115 173.778 174.900 -0.012 0.000 0.996 488 G CA -0.631 44.464 45.100 -0.008 0.000 1.248 488 G HN 0.139 nan 8.290 nan 0.000 0.589 489 L N 2.774 123.984 121.223 -0.022 0.000 2.292 489 L HA 0.867 5.205 4.340 -0.003 0.000 0.284 489 L C 0.939 177.794 176.870 -0.026 0.000 1.065 489 L CA 0.329 55.155 54.840 -0.024 0.000 0.806 489 L CB 1.401 43.439 42.059 -0.035 0.000 1.175 489 L HN 0.714 nan 8.230 nan 0.000 0.431 490 T N 1.242 115.785 114.554 -0.017 0.000 2.902 490 T HA 0.227 4.575 4.350 -0.003 0.000 0.283 490 T C 1.056 175.745 174.700 -0.018 0.000 1.009 490 T CA -0.252 61.838 62.100 -0.016 0.000 1.051 490 T CB 1.555 70.418 68.868 -0.007 0.000 0.999 490 T HN 0.476 nan 8.240 nan 0.000 0.474 491 V N 1.321 121.223 119.914 -0.020 0.000 2.660 491 V HA -0.164 3.954 4.120 -0.003 0.000 0.257 491 V C 1.661 177.752 176.094 -0.005 0.000 1.088 491 V CA 2.153 64.442 62.300 -0.018 0.000 1.106 491 V CB -0.851 30.961 31.823 -0.018 0.000 0.686 491 V HN 0.914 nan 8.190 nan 0.000 0.481 492 D N -0.298 120.100 120.400 -0.004 0.000 2.110 492 D HA -0.138 4.500 4.640 -0.003 0.000 0.202 492 D C 1.968 178.269 176.300 0.002 0.000 0.975 492 D CA 1.542 55.542 54.000 0.000 0.000 0.839 492 D CB -0.126 40.674 40.800 -0.000 0.000 0.996 492 D HN 0.611 nan 8.370 nan 0.000 0.464 493 E N 0.511 120.711 120.200 -0.000 0.000 2.265 493 E HA -0.149 4.199 4.350 -0.003 0.000 0.196 493 E C 1.992 178.595 176.600 0.006 0.000 0.996 493 E CA 0.261 56.662 56.400 0.001 0.000 0.832 493 E CB 0.065 29.764 29.700 -0.001 0.000 0.756 493 E HN 0.101 nan 8.360 nan 0.000 0.491 494 L N 0.075 121.302 121.223 0.007 0.000 2.127 494 L HA 0.118 4.456 4.340 -0.003 0.000 0.203 494 L C 2.164 179.053 176.870 0.032 0.000 1.080 494 L CA 1.764 56.615 54.840 0.019 0.000 0.768 494 L CB -0.606 41.462 42.059 0.014 0.000 0.924 494 L HN 0.047 nan 8.230 nan 0.000 0.444 495 G N -1.202 107.613 108.800 0.026 0.000 2.509 495 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.218 495 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.218 495 G C 1.163 176.075 174.900 0.020 0.000 1.124 495 G CA 0.714 45.831 45.100 0.028 0.000 0.776 495 G HN 0.415 nan 8.290 nan 0.000 0.547 496 D N 0.193 120.602 120.400 0.015 0.000 2.347 496 D HA 0.075 4.713 4.640 -0.003 0.000 0.213 496 D C 1.583 177.890 176.300 0.011 0.000 0.985 496 D CA 0.170 54.176 54.000 0.010 0.000 0.879 496 D CB 0.127 40.930 40.800 0.006 0.000 0.919 496 D HN 0.327 nan 8.370 nan 0.000 0.526 497 M N 0.725 120.335 119.600 0.018 0.000 2.103 497 M HA 0.051 4.529 4.480 -0.003 0.000 0.291 497 M C 0.170 176.482 176.300 0.020 0.000 1.216 497 M CA 0.317 55.628 55.300 0.018 0.000 1.132 497 M CB 0.571 33.185 32.600 0.024 0.000 1.396 497 M HN -0.255 nan 8.290 nan 0.000 0.479 498 D N 2.278 122.688 120.400 0.017 0.000 2.359 498 D HA 0.125 4.763 4.640 -0.003 0.000 0.230 498 D C -0.241 176.079 176.300 0.034 0.000 1.118 498 D CA -0.189 53.823 54.000 0.020 0.000 0.844 498 D CB 0.752 41.558 40.800 0.011 0.000 1.059 498 D HN 0.439 nan 8.370 nan 0.000 0.493 499 E N 2.470 122.701 120.200 0.051 0.000 2.318 499 E HA 0.242 4.590 4.350 -0.003 0.000 0.265 499 E C -0.652 176.009 176.600 0.102 0.000 1.069 499 E CA -0.609 55.843 56.400 0.085 0.000 0.893 499 E CB 1.601 31.375 29.700 0.123 0.000 1.076 499 E HN 0.365 nan 8.360 nan 0.000 0.414 500 L N 2.901 124.196 121.223 0.120 0.000 2.435 500 L HA 0.322 4.660 4.340 -0.003 0.000 0.253 500 L C -0.324 176.652 176.870 0.175 0.000 1.087 500 L CA -0.829 54.082 54.840 0.117 0.000 0.950 500 L CB -0.034 42.063 42.059 0.064 0.000 1.304 500 L HN 0.426 nan 8.230 nan 0.000 0.453 501 F N 3.030 123.003 119.950 0.039 0.000 2.518 501 F HA 0.230 4.755 4.527 -0.003 0.000 0.359 501 F C 0.463 176.294 175.800 0.051 0.000 1.118 501 F CA -0.208 57.822 58.000 0.050 0.000 1.287 501 F CB 0.674 39.688 39.000 0.024 0.000 1.132 501 F HN 0.164 nan 8.300 nan 0.000 0.587 502 L N 5.551 126.595 121.223 -0.299 0.000 2.319 502 L HA 0.213 4.551 4.340 -0.003 0.000 0.280 502 L C -0.601 176.143 176.870 -0.211 0.000 1.099 502 L CA -0.801 53.556 54.840 -0.805 0.000 0.828 502 L CB 0.281 41.972 42.059 -0.613 0.000 1.150 502 L HN 0.580 nan 8.230 nan 0.000 0.442 503 N N 3.106 121.796 118.700 -0.016 0.000 2.421 503 N HA 0.370 5.108 4.740 -0.003 0.000 0.285 503 N C -2.319 173.179 175.510 -0.020 0.000 1.027 503 N CA -2.370 50.719 53.050 0.064 0.000 0.918 503 N CB 1.007 39.570 38.487 0.127 0.000 1.152 503 N HN 0.122 nan 8.380 nan 0.000 0.485 504 P HA -0.180 nan 4.420 nan 0.000 0.218 504 P C -0.126 177.019 177.300 -0.258 0.000 1.154 504 P CA 1.939 64.993 63.100 -0.076 0.000 0.872 504 P CB -0.042 31.608 31.700 -0.084 0.000 0.790 505 T N -2.828 111.503 114.554 -0.373 0.000 2.758 505 T HA 0.251 4.599 4.350 -0.003 0.000 0.285 505 T C 0.245 174.652 174.700 -0.488 0.000 0.981 505 T CA -0.610 61.074 62.100 -0.693 0.000 0.965 505 T CB 0.342 68.647 68.868 -0.939 0.000 0.927 505 T HN 0.139 nan 8.240 nan 0.000 0.448 506 H N 2.947 121.859 119.070 -0.265 0.000 2.610 506 H HA 0.224 4.778 4.556 -0.003 0.000 0.302 506 H C 0.571 175.975 175.328 0.126 0.000 1.063 506 H CA -1.074 54.983 56.048 0.015 0.000 1.159 506 H CB -0.357 29.477 29.762 0.120 0.000 1.427 506 H HN 0.546 nan 8.280 nan 0.000 0.553 507 F N 0.972 121.004 119.950 0.138 0.000 2.051 507 F HA -0.172 4.353 4.527 -0.003 0.000 0.296 507 F C 2.388 178.225 175.800 0.062 0.000 1.122 507 F CA 0.348 58.391 58.000 0.071 0.000 1.201 507 F CB -1.133 37.875 39.000 0.015 0.000 0.978 507 F HN 0.137 nan 8.300 nan 0.000 0.472 508 I N 0.519 121.241 120.570 0.253 0.000 2.094 508 I HA -0.417 3.751 4.170 -0.003 0.000 0.236 508 I C 2.810 178.993 176.117 0.111 0.000 1.016 508 I CA 2.291 63.679 61.300 0.147 0.000 1.294 508 I CB -1.031 37.035 38.000 0.110 0.000 1.006 508 I HN 0.267 nan 8.210 nan 0.000 0.397 509 Q N 1.493 121.354 119.800 0.102 0.000 2.135 509 Q HA -0.204 4.134 4.340 -0.003 0.000 0.204 509 Q C 2.165 178.196 176.000 0.051 0.000 0.981 509 Q CA 1.831 57.662 55.803 0.046 0.000 0.856 509 Q CB -0.857 27.875 28.738 -0.010 0.000 0.902 509 Q HN 0.586 nan 8.270 nan 0.000 0.425 510 L N 1.215 122.499 121.223 0.102 0.000 2.093 510 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 510 L C 2.556 179.466 176.870 0.065 0.000 1.085 510 L CA 1.309 56.204 54.840 0.091 0.000 0.755 510 L CB -0.365 41.782 42.059 0.146 0.000 0.904 510 L HN 0.186 nan 8.230 nan 0.000 0.435 511 S N -0.562 115.182 115.700 0.073 0.000 2.406 511 S HA -0.148 4.320 4.470 -0.003 0.000 0.228 511 S C 1.990 176.605 174.600 0.025 0.000 1.020 511 S CA 0.897 59.121 58.200 0.040 0.000 0.965 511 S CB -0.195 63.028 63.200 0.039 0.000 0.798 511 S HN 0.344 nan 8.310 nan 0.000 0.488 512 R N 0.679 121.195 120.500 0.027 0.000 2.075 512 R HA -0.004 4.334 4.340 -0.003 0.000 0.232 512 R C 2.134 178.438 176.300 0.007 0.000 1.126 512 R CA 0.992 57.100 56.100 0.013 0.000 0.963 512 R CB -0.333 29.973 30.300 0.009 0.000 0.858 512 R HN 0.272 nan 8.270 nan 0.000 0.435 513 L N 0.489 121.717 121.223 0.009 0.000 2.044 513 L HA 0.026 4.364 4.340 -0.003 0.000 0.205 513 L C 2.277 179.151 176.870 0.007 0.000 1.075 513 L CA 1.678 56.520 54.840 0.004 0.000 0.747 513 L CB -0.467 41.593 42.059 0.003 0.000 0.903 513 L HN 0.036 nan 8.230 nan 0.000 0.435 514 R N -0.388 120.120 120.500 0.012 0.000 2.092 514 R HA 0.055 4.393 4.340 -0.003 0.000 0.231 514 R C 2.149 178.452 176.300 0.006 0.000 1.119 514 R CA 1.259 57.364 56.100 0.010 0.000 0.970 514 R CB -0.777 29.530 30.300 0.012 0.000 0.864 514 R HN 0.430 nan 8.270 nan 0.000 0.440 515 A N -0.633 122.191 122.820 0.005 0.000 2.067 515 A HA 0.002 4.320 4.320 -0.003 0.000 0.219 515 A C 2.217 179.802 177.584 0.002 0.000 1.158 515 A CA 1.493 53.532 52.037 0.003 0.000 0.661 515 A CB -0.974 18.028 19.000 0.003 0.000 0.801 515 A HN 0.450 nan 8.150 nan 0.000 0.452 516 G N -0.192 108.609 108.800 0.002 0.000 2.418 516 G HA2 0.003 3.961 3.960 -0.003 0.000 0.217 516 G HA3 0.003 3.961 3.960 -0.003 0.000 0.217 516 G C 1.003 175.903 174.900 0.001 0.000 1.158 516 G CA 0.816 45.916 45.100 0.001 0.000 0.771 516 G HN 0.470 nan 8.290 nan 0.000 0.545 517 S N 0.582 116.283 115.700 0.002 0.000 2.559 517 S HA 0.117 4.585 4.470 -0.003 0.000 0.282 517 S C 1.384 175.985 174.600 0.002 0.000 1.336 517 S CA -0.364 57.837 58.200 0.002 0.000 1.037 517 S CB 1.152 64.354 63.200 0.004 0.000 0.853 517 S HN 0.215 nan 8.310 nan 0.000 0.523 518 K N 1.490 121.891 120.400 0.002 0.000 2.025 518 K HA 0.038 4.356 4.320 -0.003 0.000 0.207 518 K C 0.060 176.662 176.600 0.002 0.000 1.049 518 K CA 1.088 57.377 56.287 0.002 0.000 0.933 518 K CB -0.268 32.233 32.500 0.002 0.000 0.714 518 K HN 0.497 nan 8.250 nan 0.000 0.438 519 N N 1.307 120.009 118.700 0.003 0.000 2.443 519 N HA 0.159 4.897 4.740 -0.003 0.000 0.269 519 N C 1.043 176.555 175.510 0.004 0.000 0.985 519 N CA -0.129 52.923 53.050 0.004 0.000 0.921 519 N CB 1.914 40.404 38.487 0.004 0.000 1.195 519 N HN -0.082 nan 8.380 nan 0.000 0.492 520 L N 0.934 122.159 121.223 0.004 0.000 2.137 520 L HA -0.127 4.211 4.340 -0.003 0.000 0.213 520 L C 0.622 177.494 176.870 0.005 0.000 1.085 520 L CA 0.977 55.819 54.840 0.003 0.000 0.760 520 L CB -0.304 41.756 42.059 0.002 0.000 0.893 520 L HN 0.318 nan 8.230 nan 0.000 0.434 521 V N -0.189 119.729 119.914 0.006 0.000 2.790 521 V HA -0.122 3.996 4.120 -0.003 0.000 0.304 521 V C 1.063 177.162 176.094 0.008 0.000 1.142 521 V CA 1.346 63.650 62.300 0.007 0.000 1.282 521 V CB 0.886 32.713 31.823 0.007 0.000 0.877 521 V HN 0.514 nan 8.190 nan 0.000 0.504 522 S N 2.751 118.457 115.700 0.009 0.000 6.541 522 S HA 0.102 4.570 4.470 -0.003 0.000 0.087 522 S C -0.140 174.469 174.600 0.014 0.000 1.262 522 S CA 0.433 58.640 58.200 0.011 0.000 1.323 522 S CB -0.727 62.480 63.200 0.011 0.000 1.739 522 S HN 0.658 nan 8.310 nan 0.000 0.531 523 L N 0.000 121.232 121.223 0.015 0.000 2.949 523 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 523 L CA 0.000 54.852 54.840 0.020 0.000 0.813 523 L CB 0.000 42.070 42.059 0.019 0.000 0.961 523 L HN 0.000 nan 8.230 nan 0.000 0.502