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 3q6j_1_A 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 0.000 176.662 176.600 0.104 0.000 0.988 2 K CA 0.000 56.329 56.287 0.070 0.000 0.838 2 K CB 0.000 32.542 32.500 0.070 0.000 1.064 3 V N 4.509 124.480 119.914 0.096 0.000 2.357 3 V HA 0.493 4.603 4.120 -0.016 0.000 0.284 3 V C -0.765 175.450 176.094 0.202 0.000 1.018 3 V CA -0.652 61.718 62.300 0.118 0.000 0.841 3 V CB 1.068 32.887 31.823 -0.006 0.000 0.991 3 V HN 0.794 nan 8.190 nan 0.000 0.437 4 W N 6.508 127.855 121.300 0.078 0.000 2.387 4 W HA 0.383 5.032 4.660 -0.018 0.000 0.310 4 W C 0.224 176.821 176.519 0.131 0.000 1.181 4 W CA -1.197 56.199 57.345 0.085 0.000 1.333 4 W CB 0.461 29.976 29.460 0.092 0.000 1.286 4 W HN 0.591 nan 8.180 nan 0.000 0.455 5 N N 4.857 123.636 118.700 0.133 0.000 2.402 5 N HA 0.199 4.930 4.740 -0.016 0.000 0.259 5 N C 0.393 175.750 175.510 -0.255 0.000 1.167 5 N CA 0.472 53.517 53.050 -0.008 0.000 0.949 5 N CB 1.123 39.652 38.487 0.070 0.000 1.212 5 N HN 0.538 nan 8.380 nan 0.000 0.493 6 A N 3.694 126.152 122.820 -0.604 0.000 2.308 6 A HA 0.073 4.383 4.320 -0.016 0.000 0.217 6 A C 2.014 179.384 177.584 -0.357 0.000 1.216 6 A CA -0.075 51.483 52.037 -0.797 0.000 0.864 6 A CB -0.026 18.149 19.000 -1.376 0.000 0.902 6 A HN 0.571 nan 8.150 nan 0.000 0.499 7 R N 1.698 122.058 120.500 -0.234 0.000 2.113 7 R HA -0.124 4.206 4.340 -0.016 0.000 0.244 7 R C 0.745 176.927 176.300 -0.197 0.000 1.142 7 R CA 2.302 58.287 56.100 -0.192 0.000 0.953 7 R CB -0.443 29.803 30.300 -0.091 0.000 0.860 7 R HN 0.485 nan 8.270 nan 0.000 0.438 8 N N 0.657 119.285 118.700 -0.121 0.000 2.235 8 N HA 0.030 4.760 4.740 -0.016 0.000 0.209 8 N C -0.857 174.581 175.510 -0.118 0.000 1.122 8 N CA 0.078 53.083 53.050 -0.075 0.000 0.845 8 N CB 0.341 38.857 38.487 0.048 0.000 1.004 8 N HN 0.232 nan 8.380 nan 0.000 0.499 9 D N 0.193 120.480 120.400 -0.188 0.000 2.253 9 D HA 0.187 4.818 4.640 -0.016 0.000 0.249 9 D C 0.262 176.311 176.300 -0.418 0.000 1.049 9 D CA 0.281 54.219 54.000 -0.103 0.000 0.929 9 D CB 1.029 41.915 40.800 0.143 0.000 1.176 9 D HN 0.141 nan 8.370 nan 0.000 0.437 10 H N 1.628 120.753 119.070 0.092 0.000 2.429 10 H HA 0.188 4.734 4.556 -0.017 0.000 0.231 10 H C -0.307 175.091 175.328 0.116 0.000 1.416 10 H CA -0.553 55.571 56.048 0.126 0.000 1.443 10 H CB 0.287 30.118 29.762 0.115 0.000 1.591 10 H HN 0.042 nan 8.280 nan 0.000 0.507 11 L N 2.260 123.518 121.223 0.058 0.000 2.483 11 L HA -0.003 4.328 4.340 -0.016 0.000 0.276 11 L C 1.639 178.637 176.870 0.213 0.000 1.213 11 L CA 0.391 55.172 54.840 -0.097 0.000 0.843 11 L CB 0.517 42.101 42.059 -0.793 0.000 1.107 11 L HN 0.500 nan 8.230 nan 0.000 0.487 12 T N -0.718 113.911 114.554 0.125 0.000 2.732 12 T HA 0.291 4.631 4.350 -0.016 0.000 0.287 12 T C 1.541 176.329 174.700 0.145 0.000 0.993 12 T CA -0.452 61.698 62.100 0.083 0.000 0.966 12 T CB 0.378 69.233 68.868 -0.022 0.000 1.047 12 T HN 0.396 nan 8.240 nan 0.000 0.527 13 I N 1.093 121.579 120.570 -0.139 0.000 2.163 13 I HA -0.212 3.949 4.170 -0.016 0.000 0.243 13 I C 2.615 178.805 176.117 0.120 0.000 1.085 13 I CA 1.842 63.145 61.300 0.006 0.000 1.347 13 I CB -0.578 37.307 38.000 -0.192 0.000 1.044 13 I HN 0.719 nan 8.210 nan 0.000 0.408 14 N N -0.186 118.531 118.700 0.029 0.000 2.270 14 N HA -0.158 4.573 4.740 -0.016 0.000 0.181 14 N C 1.837 177.384 175.510 0.062 0.000 1.016 14 N CA 0.545 53.618 53.050 0.037 0.000 0.870 14 N CB 0.006 38.489 38.487 -0.007 0.000 0.979 14 N HN 0.409 nan 8.380 nan 0.000 0.431 15 Q N -0.134 119.696 119.800 0.049 0.000 2.079 15 Q HA -0.122 4.208 4.340 -0.016 0.000 0.200 15 Q C 1.460 177.499 176.000 0.066 0.000 0.974 15 Q CA 1.266 57.075 55.803 0.009 0.000 0.840 15 Q CB -0.101 28.601 28.738 -0.060 0.000 0.898 15 Q HN 0.487 nan 8.270 nan 0.000 0.430 16 W N 0.453 121.828 121.300 0.126 0.000 2.338 16 W HA -0.221 4.427 4.660 -0.020 0.000 0.304 16 W C 2.502 179.101 176.519 0.134 0.000 1.212 16 W CA 0.982 58.431 57.345 0.173 0.000 1.264 16 W CB -0.147 29.441 29.460 0.214 0.000 1.142 16 W HN 0.185 nan 8.180 nan 0.000 0.512 17 A N -0.435 122.585 122.820 0.334 0.000 1.908 17 A HA -0.225 4.086 4.320 -0.016 0.000 0.218 17 A C 1.809 179.489 177.584 0.159 0.000 1.181 17 A CA 2.443 54.602 52.037 0.202 0.000 0.627 17 A CB -1.293 17.763 19.000 0.094 0.000 0.818 17 A HN 0.249 nan 8.150 nan 0.000 0.445 18 T N -0.813 113.812 114.554 0.119 0.000 2.737 18 T HA -0.124 4.216 4.350 -0.016 0.000 0.265 18 T C 2.129 176.883 174.700 0.089 0.000 1.038 18 T CA 1.709 63.853 62.100 0.072 0.000 1.144 18 T CB -0.213 68.673 68.868 0.028 0.000 0.866 18 T HN 0.520 nan 8.240 nan 0.000 0.434 19 R N 1.186 121.753 120.500 0.112 0.000 2.081 19 R HA 0.088 4.418 4.340 -0.016 0.000 0.235 19 R C 2.148 178.581 176.300 0.222 0.000 1.131 19 R CA 1.331 57.497 56.100 0.109 0.000 0.960 19 R CB -0.916 29.418 30.300 0.056 0.000 0.856 19 R HN 0.440 nan 8.270 nan 0.000 0.436 20 I N 0.352 121.117 120.570 0.324 0.000 2.179 20 I HA -0.245 3.915 4.170 -0.016 0.000 0.242 20 I C 1.997 178.256 176.117 0.237 0.000 1.088 20 I CA 1.895 63.391 61.300 0.326 0.000 1.357 20 I CB -0.501 37.711 38.000 0.352 0.000 1.051 20 I HN 0.286 nan 8.210 nan 0.000 0.409 21 D N 0.937 121.450 120.400 0.188 0.000 2.116 21 D HA -0.245 4.385 4.640 -0.016 0.000 0.193 21 D C 2.041 178.413 176.300 0.120 0.000 0.998 21 D CA 1.667 55.749 54.000 0.138 0.000 0.836 21 D CB 0.053 40.905 40.800 0.087 0.000 0.951 21 D HN 0.332 nan 8.370 nan 0.000 0.449 22 E N -0.385 119.876 120.200 0.102 0.000 2.085 22 E HA -0.164 4.177 4.350 -0.016 0.000 0.194 22 E C 2.356 179.014 176.600 0.097 0.000 0.994 22 E CA 0.987 57.432 56.400 0.076 0.000 0.801 22 E CB -0.082 29.640 29.700 0.036 0.000 0.743 22 E HN 0.466 nan 8.360 nan 0.000 0.453 23 I N 0.807 121.457 120.570 0.134 0.000 2.202 23 I HA -0.266 3.895 4.170 -0.016 0.000 0.242 23 I C 2.332 178.545 176.117 0.160 0.000 1.091 23 I CA 0.891 62.284 61.300 0.154 0.000 1.368 23 I CB -0.220 37.905 38.000 0.208 0.000 1.058 23 I HN 0.107 nan 8.210 nan 0.000 0.410 24 L N 0.324 121.657 121.223 0.184 0.000 2.079 24 L HA -0.210 4.120 4.340 -0.016 0.000 0.210 24 L C 2.322 179.292 176.870 0.166 0.000 1.081 24 L CA 1.217 56.177 54.840 0.201 0.000 0.752 24 L CB -0.409 41.788 42.059 0.230 0.000 0.896 24 L HN 0.267 nan 8.230 nan 0.000 0.433 25 E N -0.015 120.265 120.200 0.133 0.000 2.447 25 E HA 0.152 4.492 4.350 -0.016 0.000 0.195 25 E C 0.750 177.404 176.600 0.090 0.000 1.028 25 E CA 0.222 56.687 56.400 0.107 0.000 0.876 25 E CB 0.036 29.789 29.700 0.087 0.000 0.885 25 E HN 0.291 nan 8.360 nan 0.000 0.500 26 A N 2.749 125.623 122.820 0.090 0.000 2.524 26 A HA 0.171 4.481 4.320 -0.016 0.000 0.250 26 A C -1.363 176.264 177.584 0.072 0.000 1.078 26 A CA -0.852 51.229 52.037 0.072 0.000 0.761 26 A CB 0.180 19.223 19.000 0.072 0.000 1.012 26 A HN -0.098 nan 8.150 nan 0.000 0.500 27 P HA -0.178 nan 4.420 nan 0.000 0.216 27 P C 0.832 178.165 177.300 0.055 0.000 1.150 27 P CA 1.658 64.792 63.100 0.057 0.000 0.837 27 P CB 0.083 31.810 31.700 0.046 0.000 0.786 28 D N -1.713 118.718 120.400 0.052 0.000 2.371 28 D HA 0.005 4.635 4.640 -0.016 0.000 0.221 28 D C 1.481 177.816 176.300 0.058 0.000 0.986 28 D CA 1.151 55.180 54.000 0.050 0.000 0.899 28 D CB -0.794 40.032 40.800 0.044 0.000 0.902 28 D HN 0.282 nan 8.370 nan 0.000 0.530 29 G N -1.069 107.773 108.800 0.070 0.000 2.238 29 G HA2 0.056 4.006 3.960 -0.016 0.000 0.217 29 G HA3 0.056 4.006 3.960 -0.016 0.000 0.217 29 G C 0.825 175.781 174.900 0.094 0.000 0.996 29 G CA 0.291 45.439 45.100 0.080 0.000 0.632 29 G HN 1.364 nan 8.290 nan 0.000 0.503 30 G N -0.100 108.754 108.800 0.090 0.000 2.758 30 G HA2 0.336 4.286 3.960 -0.016 0.000 0.686 30 G HA3 0.336 4.286 3.960 -0.016 0.000 0.686 30 G C -0.080 174.891 174.900 0.119 0.000 1.389 30 G CA 0.702 45.865 45.100 0.104 0.000 0.845 30 G HN 1.896 nan 8.290 nan 0.000 0.572 31 E N -0.656 119.630 120.200 0.142 0.000 2.390 31 E HA 0.453 4.794 4.350 -0.016 0.000 0.261 31 E C 0.355 177.090 176.600 0.226 0.000 1.076 31 E CA -0.719 55.790 56.400 0.180 0.000 0.905 31 E CB 1.136 30.963 29.700 0.213 0.000 0.984 31 E HN 0.566 nan 8.360 nan 0.000 0.427 32 V N 3.088 123.131 119.914 0.216 0.000 2.614 32 V HA 0.083 4.193 4.120 -0.016 0.000 0.291 32 V C 0.432 176.708 176.094 0.302 0.000 1.049 32 V CA -0.119 62.314 62.300 0.222 0.000 1.038 32 V CB 0.409 32.343 31.823 0.184 0.000 0.980 32 V HN 0.532 nan 8.190 nan 0.000 0.481 33 I N 5.577 126.313 120.570 0.276 0.000 2.297 33 I HA 0.279 4.440 4.170 -0.016 0.000 0.291 33 I C -0.770 175.430 176.117 0.138 0.000 1.033 33 I CA -0.260 61.171 61.300 0.218 0.000 1.253 33 I CB 0.359 38.541 38.000 0.302 0.000 1.396 33 I HN 0.614 nan 8.210 nan 0.000 0.476 34 Y N 7.214 127.439 120.300 -0.125 0.000 2.388 34 Y HA 0.393 4.933 4.550 -0.016 0.000 0.328 34 Y C -0.381 175.386 175.900 -0.222 0.000 0.963 34 Y CA -0.734 57.307 58.100 -0.099 0.000 1.240 34 Y CB 0.917 39.359 38.460 -0.029 0.000 1.118 34 Y HN 0.598 nan 8.280 nan 0.000 0.484 35 N N 5.508 123.920 118.700 -0.480 0.000 2.776 35 N HA 0.432 5.162 4.740 -0.016 0.000 0.245 35 N C -2.375 172.795 175.510 -0.568 0.000 1.121 35 N CA -0.241 52.477 53.050 -0.554 0.000 0.852 35 N CB 0.870 38.851 38.487 -0.844 0.000 1.142 35 N HN 0.298 nan 8.380 nan 0.000 0.514 36 V N 1.519 121.144 119.914 -0.482 0.000 2.760 36 V HA 0.310 4.420 4.120 -0.016 0.000 0.309 36 V C -0.743 175.278 176.094 -0.122 0.000 1.077 36 V CA -0.970 61.118 62.300 -0.353 0.000 0.910 36 V CB 1.926 33.417 31.823 -0.552 0.000 1.008 36 V HN 0.478 nan 8.190 nan 0.000 0.424 37 D N 3.238 123.600 120.400 -0.063 0.000 2.402 37 D HA 0.147 4.777 4.640 -0.016 0.000 0.235 37 D C 1.061 177.376 176.300 0.026 0.000 1.226 37 D CA -0.012 53.974 54.000 -0.025 0.000 0.918 37 D CB 1.036 41.810 40.800 -0.043 0.000 1.043 37 D HN 0.541 nan 8.370 nan 0.000 0.506 38 E N 2.496 122.733 120.200 0.062 0.000 2.418 38 E HA -0.076 4.265 4.350 -0.016 0.000 0.197 38 E C 0.518 177.148 176.600 0.049 0.000 1.026 38 E CA 0.352 56.808 56.400 0.093 0.000 0.862 38 E CB 0.321 30.094 29.700 0.121 0.000 0.799 38 E HN 0.459 nan 8.360 nan 0.000 0.518 39 N N 0.997 119.711 118.700 0.024 0.000 2.325 39 N HA -0.054 4.676 4.740 -0.016 0.000 0.182 39 N C 0.066 175.570 175.510 -0.010 0.000 1.088 39 N CA 0.175 53.230 53.050 0.008 0.000 0.879 39 N CB 0.274 38.766 38.487 0.007 0.000 0.983 39 N HN 0.053 nan 8.380 nan 0.000 0.471 40 D N 1.718 122.104 120.400 -0.024 0.000 2.338 40 D HA 0.129 4.759 4.640 -0.016 0.000 0.255 40 D C -1.634 174.626 176.300 -0.066 0.000 1.237 40 D CA -1.669 52.300 54.000 -0.052 0.000 0.883 40 D CB 1.453 42.207 40.800 -0.077 0.000 1.087 40 D HN 0.054 nan 8.370 nan 0.000 0.485 41 P HA 0.075 nan 4.420 nan 0.000 0.241 41 P C 0.066 177.319 177.300 -0.078 0.000 1.191 41 P CA 0.106 63.175 63.100 -0.053 0.000 0.771 41 P CB 0.313 31.992 31.700 -0.034 0.000 0.929 42 R N 0.996 121.431 120.500 -0.108 0.000 2.643 42 R HA 0.145 4.475 4.340 -0.016 0.000 0.270 42 R C 0.671 176.865 176.300 -0.177 0.000 1.061 42 R CA -0.154 55.876 56.100 -0.117 0.000 1.107 42 R CB 0.364 30.596 30.300 -0.113 0.000 0.999 42 R HN 0.200 nan 8.270 nan 0.000 0.460 43 E N 1.716 121.850 120.200 -0.110 0.000 2.404 43 E HA -0.036 4.304 4.350 -0.016 0.000 0.261 43 E C -0.812 175.711 176.600 -0.127 0.000 1.074 43 E CA -0.251 56.095 56.400 -0.090 0.000 0.917 43 E CB 0.511 30.213 29.700 0.003 0.000 0.965 43 E HN 0.296 nan 8.360 nan 0.000 0.433 44 Y N 2.755 123.091 120.300 0.060 0.000 2.544 44 Y HA -0.075 4.465 4.550 -0.017 0.000 0.330 44 Y C 1.309 177.239 175.900 0.049 0.000 1.136 44 Y CA 0.181 58.310 58.100 0.050 0.000 1.417 44 Y CB 0.520 39.010 38.460 0.050 0.000 1.229 44 Y HN 0.587 nan 8.280 nan 0.000 0.532 45 D N 2.165 122.675 120.400 0.184 0.000 2.149 45 D HA 0.030 4.660 4.640 -0.016 0.000 0.201 45 D C 0.273 176.630 176.300 0.094 0.000 0.972 45 D CA 1.220 55.291 54.000 0.119 0.000 0.835 45 D CB 0.336 41.188 40.800 0.087 0.000 0.966 45 D HN 0.516 nan 8.370 nan 0.000 0.476 46 A N 0.203 123.082 122.820 0.099 0.000 2.520 46 A HA 0.574 4.884 4.320 -0.016 0.000 0.298 46 A C -1.024 176.537 177.584 -0.039 0.000 1.051 46 A CA -0.588 51.416 52.037 -0.056 0.000 0.690 46 A CB 1.403 20.205 19.000 -0.329 0.000 1.281 46 A HN -0.003 nan 8.150 nan 0.000 0.402 47 I N 1.770 122.266 120.570 -0.124 0.000 2.336 47 I HA 0.357 4.517 4.170 -0.016 0.000 0.292 47 I C -1.054 174.966 176.117 -0.162 0.000 0.991 47 I CA -0.258 60.958 61.300 -0.140 0.000 1.227 47 I CB 1.076 38.978 38.000 -0.162 0.000 1.366 47 I HN 0.539 nan 8.210 nan 0.000 0.466 48 F N 6.349 126.233 119.950 -0.111 0.000 2.411 48 F HA 0.348 4.866 4.527 -0.015 0.000 0.355 48 F C 0.322 176.075 175.800 -0.078 0.000 1.117 48 F CA -0.641 57.317 58.000 -0.070 0.000 1.139 48 F CB 0.815 39.779 39.000 -0.060 0.000 1.120 48 F HN 0.173 nan 8.300 nan 0.000 0.493 49 I N 3.944 124.559 120.570 0.074 0.000 2.269 49 I HA 0.452 4.612 4.170 -0.016 0.000 0.293 49 I C 0.550 176.695 176.117 0.046 0.000 1.106 49 I CA -0.370 60.947 61.300 0.029 0.000 1.248 49 I CB -0.405 37.593 38.000 -0.003 0.000 1.444 49 I HN 0.687 nan 8.210 nan 0.000 0.497 50 G N 4.039 112.855 108.800 0.027 0.000 2.906 50 G HA2 0.106 4.056 3.960 -0.016 0.000 0.686 50 G HA3 0.106 4.056 3.960 -0.016 0.000 0.686 50 G C -0.061 174.858 174.900 0.032 0.000 1.170 50 G CA -0.518 44.593 45.100 0.018 0.000 0.775 50 G HN 0.957 nan 8.290 nan 0.000 0.630 51 G N 0.568 109.358 108.800 -0.017 0.000 4.637 51 G HA2 0.710 4.660 3.960 -0.016 0.000 0.294 51 G HA3 0.710 4.660 3.960 -0.016 0.000 0.294 51 G C 0.844 175.738 174.900 -0.011 0.000 1.215 51 G CA 0.965 46.030 45.100 -0.058 0.000 0.943 51 G HN 1.386 nan 8.290 nan 0.000 0.572 52 G N 0.118 108.952 108.800 0.057 0.000 2.485 52 G HA2 0.430 4.380 3.960 -0.016 0.000 0.260 52 G HA3 0.430 4.380 3.960 -0.016 0.000 0.260 52 G C 1.563 176.523 174.900 0.100 0.000 1.459 52 G CA 0.455 45.620 45.100 0.108 0.000 1.060 52 G HN 0.506 nan 8.290 nan 0.000 0.546 53 A N -0.664 122.218 122.820 0.103 0.000 1.892 53 A HA 0.065 4.375 4.320 -0.016 0.000 0.218 53 A C 2.760 180.402 177.584 0.096 0.000 1.188 53 A CA 3.018 55.109 52.037 0.089 0.000 0.631 53 A CB -1.068 17.925 19.000 -0.013 0.000 0.822 53 A HN 1.256 nan 8.150 nan 0.000 0.447 54 A N -0.766 122.095 122.820 0.067 0.000 1.855 54 A HA 0.171 4.482 4.320 -0.016 0.000 0.215 54 A C 2.458 180.115 177.584 0.122 0.000 1.191 54 A CA 1.907 53.998 52.037 0.089 0.000 0.613 54 A CB -1.424 17.628 19.000 0.087 0.000 0.829 54 A HN 0.777 nan 8.150 nan 0.000 0.442 55 G N -1.018 107.841 108.800 0.098 0.000 2.408 55 G HA2 -0.201 3.750 3.960 -0.016 0.000 0.217 55 G HA3 -0.201 3.750 3.960 -0.016 0.000 0.217 55 G C 1.771 176.491 174.900 -0.301 0.000 1.150 55 G CA 0.981 46.086 45.100 0.008 0.000 0.776 55 G HN 0.514 nan 8.290 nan 0.000 0.542 56 R N -0.886 119.547 120.500 -0.111 0.000 2.055 56 R HA 0.107 4.437 4.340 -0.016 0.000 0.226 56 R C 2.292 178.511 176.300 -0.136 0.000 1.135 56 R CA 0.747 56.761 56.100 -0.143 0.000 0.959 56 R CB -0.331 29.945 30.300 -0.039 0.000 0.854 56 R HN 0.372 nan 8.270 nan 0.000 0.431 57 F N 0.082 119.956 119.950 -0.127 0.000 2.134 57 F HA -0.078 4.438 4.527 -0.017 0.000 0.299 57 F C 2.429 178.182 175.800 -0.077 0.000 1.097 57 F CA 1.451 59.406 58.000 -0.075 0.000 1.264 57 F CB -0.594 38.388 39.000 -0.032 0.000 1.001 57 F HN 0.242 nan 8.300 nan 0.000 0.479 58 G N -0.916 107.923 108.800 0.064 0.000 2.476 58 G HA2 -0.290 3.660 3.960 -0.016 0.000 0.218 58 G HA3 -0.290 3.660 3.960 -0.016 0.000 0.218 58 G C 1.864 176.676 174.900 -0.147 0.000 1.164 58 G CA 1.271 46.410 45.100 0.064 0.000 0.768 58 G HN 0.337 nan 8.290 nan 0.000 0.560 59 S N 0.877 116.143 115.700 -0.724 0.000 2.368 59 S HA -0.005 4.455 4.470 -0.016 0.000 0.225 59 S C 2.815 177.275 174.600 -0.234 0.000 1.030 59 S CA 1.264 59.092 58.200 -0.619 0.000 0.999 59 S CB -0.430 62.335 63.200 -0.725 0.000 0.844 59 S HN 0.621 nan 8.310 nan 0.000 0.459 60 A N 0.191 122.872 122.820 -0.231 0.000 1.908 60 A HA -0.153 4.157 4.320 -0.016 0.000 0.218 60 A C 1.977 179.490 177.584 -0.118 0.000 1.181 60 A CA 1.637 53.553 52.037 -0.203 0.000 0.627 60 A CB -0.935 17.863 19.000 -0.336 0.000 0.818 60 A HN 0.571 nan 8.150 nan 0.000 0.445 61 Y N -0.407 119.814 120.300 -0.132 0.000 2.200 61 Y HA -0.081 4.459 4.550 -0.016 0.000 0.290 61 Y C 2.154 178.027 175.900 -0.044 0.000 1.137 61 Y CA 1.635 59.690 58.100 -0.076 0.000 1.163 61 Y CB -0.228 38.203 38.460 -0.048 0.000 0.988 61 Y HN 0.292 nan 8.280 nan 0.000 0.518 62 L N -0.202 121.128 121.223 0.179 0.000 2.012 62 L HA -0.261 4.069 4.340 -0.016 0.000 0.210 62 L C 2.608 179.505 176.870 0.045 0.000 1.073 62 L CA 1.866 56.793 54.840 0.146 0.000 0.748 62 L CB -0.287 41.901 42.059 0.215 0.000 0.891 62 L HN 0.096 nan 8.230 nan 0.000 0.431 63 R N 0.086 120.583 120.500 -0.006 0.000 2.092 63 R HA -0.099 4.232 4.340 -0.016 0.000 0.231 63 R C 2.100 178.349 176.300 -0.086 0.000 1.119 63 R CA 1.541 57.615 56.100 -0.044 0.000 0.970 63 R CB -0.627 29.633 30.300 -0.067 0.000 0.864 63 R HN 0.493 nan 8.270 nan 0.000 0.440 64 A N -0.002 122.730 122.820 -0.146 0.000 2.019 64 A HA -0.100 4.210 4.320 -0.016 0.000 0.219 64 A C 1.941 179.418 177.584 -0.178 0.000 1.164 64 A CA 1.495 53.410 52.037 -0.203 0.000 0.644 64 A CB -0.403 18.393 19.000 -0.341 0.000 0.805 64 A HN 0.392 nan 8.150 nan 0.000 0.449 65 M N -1.129 118.388 119.600 -0.139 0.000 2.618 65 M HA 0.154 4.624 4.480 -0.016 0.000 0.240 65 M C 1.334 177.614 176.300 -0.034 0.000 1.123 65 M CA 0.753 56.011 55.300 -0.069 0.000 1.060 65 M CB 0.121 32.726 32.600 0.009 0.000 1.535 65 M HN 0.616 nan 8.290 nan 0.000 0.507 66 G N 0.279 109.055 108.800 -0.041 0.000 2.159 66 G HA2 -0.192 3.759 3.960 -0.016 0.000 0.256 66 G HA3 -0.192 3.759 3.960 -0.016 0.000 0.256 66 G C 0.290 175.183 174.900 -0.011 0.000 0.977 66 G CA -0.152 44.931 45.100 -0.028 0.000 0.652 66 G HN 0.621 nan 8.290 nan 0.000 0.531 67 G N -0.888 107.916 108.800 0.007 0.000 2.528 67 G HA2 0.591 4.541 3.960 -0.016 0.000 0.289 67 G HA3 0.591 4.541 3.960 -0.016 0.000 0.289 67 G C -0.074 174.848 174.900 0.037 0.000 1.192 67 G CA -0.265 44.853 45.100 0.029 0.000 0.921 67 G HN 0.483 nan 8.290 nan 0.000 0.512 68 R N 0.002 120.536 120.500 0.057 0.000 2.445 68 R HA 0.465 4.796 4.340 -0.016 0.000 0.308 68 R C -0.676 175.770 176.300 0.244 0.000 0.961 68 R CA -0.566 55.586 56.100 0.086 0.000 0.862 68 R CB 1.333 31.612 30.300 -0.036 0.000 1.144 68 R HN 0.684 nan 8.270 nan 0.000 0.447 69 Q N 3.005 122.976 119.800 0.284 0.000 2.484 69 Q HA 0.602 4.932 4.340 -0.016 0.000 0.285 69 Q C -1.810 174.289 176.000 0.164 0.000 1.097 69 Q CA -0.987 54.997 55.803 0.302 0.000 0.802 69 Q CB 1.824 30.725 28.738 0.271 0.000 1.444 69 Q HN 0.410 nan 8.270 nan 0.000 0.429 70 L N 0.760 121.930 121.223 -0.088 0.000 2.470 70 L HA 0.647 4.978 4.340 -0.016 0.000 0.268 70 L C -1.835 174.950 176.870 -0.142 0.000 0.964 70 L CA -0.606 54.025 54.840 -0.349 0.000 0.839 70 L CB 1.978 43.429 42.059 -1.014 0.000 1.276 70 L HN 0.885 nan 8.230 nan 0.000 0.403 71 I N 4.870 125.369 120.570 -0.118 0.000 2.428 71 I HA 0.566 4.727 4.170 -0.016 0.000 0.296 71 I C -0.721 175.333 176.117 -0.105 0.000 0.985 71 I CA -0.820 60.443 61.300 -0.061 0.000 1.260 71 I CB 1.865 39.814 38.000 -0.084 0.000 1.389 71 I HN 0.302 nan 8.210 nan 0.000 0.484 72 V N 5.038 124.905 119.914 -0.078 0.000 2.487 72 V HA 0.469 4.580 4.120 -0.016 0.000 0.298 72 V C -0.657 175.395 176.094 -0.070 0.000 1.028 72 V CA -0.578 61.674 62.300 -0.080 0.000 0.860 72 V CB 1.869 33.648 31.823 -0.074 0.000 0.991 72 V HN 0.666 nan 8.190 nan 0.000 0.427 73 D N 2.881 123.228 120.400 -0.089 0.000 2.934 73 D HA 0.304 4.934 4.640 -0.016 0.000 0.230 73 D C 0.757 176.975 176.300 -0.137 0.000 1.204 73 D CA -0.610 53.318 54.000 -0.120 0.000 0.873 73 D CB 2.627 43.337 40.800 -0.149 0.000 1.645 73 D HN 0.634 nan 8.370 nan 0.000 0.502 74 R N 1.696 122.079 120.500 -0.195 0.000 2.236 74 R HA 0.046 4.376 4.340 -0.016 0.000 0.208 74 R C 0.390 176.540 176.300 -0.250 0.000 1.036 74 R CA 0.015 55.983 56.100 -0.221 0.000 1.001 74 R CB 0.193 30.323 30.300 -0.283 0.000 0.896 74 R HN 0.253 nan 8.270 nan 0.000 0.464 75 W N 2.360 123.435 121.300 -0.375 0.000 2.251 75 W HA 0.239 4.891 4.660 -0.014 0.000 0.329 75 W C -1.777 174.396 176.519 -0.576 0.000 1.234 75 W CA -2.577 54.381 57.345 -0.646 0.000 1.228 75 W CB 0.889 29.548 29.460 -1.335 0.000 1.135 75 W HN -0.054 nan 8.180 nan 0.000 0.576 76 P HA -0.022 nan 4.420 nan 0.000 0.249 76 P C -0.556 176.710 177.300 -0.057 0.000 1.241 76 P CA 0.640 63.729 63.100 -0.019 0.000 0.781 76 P CB -0.189 31.606 31.700 0.159 0.000 1.088 77 F N -1.865 117.969 119.950 -0.194 0.000 2.603 77 F HA 0.626 5.144 4.527 -0.015 0.000 0.317 77 F C -0.768 174.849 175.800 -0.305 0.000 1.066 77 F CA -2.052 55.743 58.000 -0.342 0.000 0.941 77 F CB 0.546 39.209 39.000 -0.561 0.000 1.291 77 F HN -0.401 nan 8.300 nan 0.000 0.472 78 L N 1.010 122.145 121.223 -0.147 0.000 2.375 78 L HA 0.699 5.029 4.340 -0.016 0.000 0.268 78 L C 0.962 177.890 176.870 0.095 0.000 1.058 78 L CA -0.088 54.664 54.840 -0.146 0.000 0.803 78 L CB 1.442 43.304 42.059 -0.328 0.000 1.212 78 L HN 1.154 nan 8.230 nan 0.000 0.451 79 G N 0.190 109.046 108.800 0.094 0.000 2.253 79 G HA2 -0.005 3.945 3.960 -0.016 0.000 0.209 79 G HA3 -0.005 3.945 3.960 -0.016 0.000 0.209 79 G C 0.616 175.647 174.900 0.218 0.000 0.997 79 G CA -0.148 45.047 45.100 0.158 0.000 0.640 79 G HN 1.422 nan 8.290 nan 0.000 0.496 80 G N -0.053 108.922 108.800 0.292 0.000 2.547 80 G HA2 0.024 3.974 3.960 -0.016 0.000 0.271 80 G HA3 0.024 3.974 3.960 -0.016 0.000 0.271 80 G C 1.586 176.731 174.900 0.409 0.000 1.209 80 G CA 2.450 47.776 45.100 0.377 0.000 0.959 80 G HN 2.046 nan 8.290 nan 0.000 0.563 81 S N -0.820 115.126 115.700 0.411 0.000 2.402 81 S HA -0.129 4.331 4.470 -0.016 0.000 0.229 81 S C 2.527 177.298 174.600 0.285 0.000 1.021 81 S CA 2.331 60.774 58.200 0.405 0.000 0.974 81 S CB -0.958 62.481 63.200 0.399 0.000 0.800 81 S HN 1.831 nan 8.310 nan 0.000 0.484 82 C N 3.483 122.911 119.300 0.213 0.000 2.413 82 C HA 0.036 4.487 4.460 -0.016 0.000 0.278 82 C C -0.014 175.056 174.990 0.134 0.000 1.224 82 C CA 1.473 60.578 59.018 0.144 0.000 1.732 82 C CB -1.355 26.445 27.740 0.100 0.000 2.050 82 C HN 0.553 nan 8.230 nan 0.000 0.463 83 P HA -0.082 nan 4.420 nan 0.000 0.222 83 P C 0.943 178.351 177.300 0.181 0.000 1.153 83 P CA 1.827 64.988 63.100 0.102 0.000 0.798 83 P CB -0.342 31.401 31.700 0.071 0.000 0.796 84 H N 1.076 120.195 119.070 0.081 0.000 2.431 84 H HA 0.005 4.551 4.556 -0.017 0.000 0.295 84 H C 1.210 176.727 175.328 0.315 0.000 1.038 84 H CA 1.943 58.027 56.048 0.060 0.000 1.360 84 H CB 0.165 29.758 29.762 -0.281 0.000 1.433 84 H HN 0.160 nan 8.280 nan 0.000 0.536 85 N N -2.069 116.819 118.700 0.312 0.000 1.899 85 N HA 0.197 4.928 4.740 -0.016 0.000 0.223 85 N C 0.178 175.910 175.510 0.369 0.000 1.411 85 N CA 0.443 53.680 53.050 0.312 0.000 0.737 85 N CB 0.134 38.846 38.487 0.375 0.000 1.100 85 N HN 0.222 nan 8.380 nan 0.000 0.527 86 A N 0.580 123.552 122.820 0.252 0.000 2.713 86 A HA 0.364 4.674 4.320 -0.016 0.000 0.212 86 A C 1.713 179.384 177.584 0.146 0.000 2.263 86 A CA 0.644 52.781 52.037 0.167 0.000 1.645 86 A CB -0.756 18.309 19.000 0.109 0.000 1.159 86 A HN 0.290 nan 8.150 nan 0.000 0.394 87 C N -0.114 119.271 119.300 0.141 0.000 2.425 87 C HA 0.028 4.478 4.460 -0.016 0.000 0.277 87 C C 2.532 177.531 174.990 0.016 0.000 1.280 87 C CA 0.769 59.892 59.018 0.174 0.000 1.744 87 C CB -1.510 26.292 27.740 0.103 0.000 1.989 87 C HN 0.370 nan 8.230 nan 0.000 0.491 88 V N 2.745 122.622 119.914 -0.062 0.000 2.270 88 V HA -0.125 3.986 4.120 -0.016 0.000 0.245 88 V C 0.261 176.152 176.094 -0.339 0.000 1.043 88 V CA 2.506 64.725 62.300 -0.135 0.000 1.014 88 V CB -1.913 29.902 31.823 -0.014 0.000 0.645 88 V HN 0.345 nan 8.190 nan 0.000 0.447 89 P HA -0.210 nan 4.420 nan 0.000 0.217 89 P C 1.559 178.062 177.300 -1.329 0.000 1.150 89 P CA 2.053 64.263 63.100 -1.483 0.000 0.832 89 P CB -0.262 30.296 31.700 -1.903 0.000 0.787 90 H N 0.484 119.137 119.070 -0.694 0.000 2.353 90 H HA -0.201 4.346 4.556 -0.015 0.000 0.298 90 H C 1.966 176.968 175.328 -0.544 0.000 1.103 90 H CA 1.865 57.596 56.048 -0.529 0.000 1.293 90 H CB -1.321 28.388 29.762 -0.089 0.000 1.372 90 H HN 0.269 nan 8.280 nan 0.000 0.501 91 H N -0.954 117.690 119.070 -0.710 0.000 2.395 91 H HA -0.057 4.489 4.556 -0.016 0.000 0.299 91 H C 2.332 177.376 175.328 -0.473 0.000 1.070 91 H CA 0.947 56.627 56.048 -0.614 0.000 1.356 91 H CB 0.084 29.595 29.762 -0.418 0.000 1.401 91 H HN 0.337 nan 8.280 nan 0.000 0.524 92 L N 0.798 121.768 121.223 -0.421 0.000 2.012 92 L HA -0.164 4.167 4.340 -0.016 0.000 0.210 92 L C 2.026 178.676 176.870 -0.367 0.000 1.073 92 L CA 1.536 56.147 54.840 -0.381 0.000 0.748 92 L CB -0.930 40.883 42.059 -0.410 0.000 0.891 92 L HN 0.120 nan 8.230 nan 0.000 0.431 93 F N -1.323 118.281 119.950 -0.576 0.000 2.186 93 F HA -0.185 4.333 4.527 -0.015 0.000 0.299 93 F C 2.479 177.958 175.800 -0.535 0.000 1.090 93 F CA 0.748 58.210 58.000 -0.895 0.000 1.307 93 F CB -0.537 37.643 39.000 -1.366 0.000 1.019 93 F HN 0.041 nan 8.300 nan 0.000 0.489 94 S N -0.154 115.343 115.700 -0.338 0.000 2.383 94 S HA -0.180 4.281 4.470 -0.016 0.000 0.227 94 S C 1.393 175.878 174.600 -0.192 0.000 1.026 94 S CA 1.301 59.291 58.200 -0.350 0.000 0.981 94 S CB -0.346 62.318 63.200 -0.895 0.000 0.818 94 S HN 0.291 nan 8.310 nan 0.000 0.472 95 D N 0.879 121.171 120.400 -0.179 0.000 2.123 95 D HA -0.087 4.544 4.640 -0.016 0.000 0.196 95 D C 2.025 178.328 176.300 0.005 0.000 0.992 95 D CA 0.896 54.858 54.000 -0.062 0.000 0.833 95 D CB -0.422 40.342 40.800 -0.060 0.000 0.954 95 D HN 0.349 nan 8.370 nan 0.000 0.455 96 C N 0.610 119.927 119.300 0.028 0.000 2.432 96 C HA -0.048 4.403 4.460 -0.016 0.000 0.277 96 C C 2.872 177.966 174.990 0.174 0.000 1.249 96 C CA 0.768 59.867 59.018 0.134 0.000 1.725 96 C CB -1.129 26.755 27.740 0.241 0.000 2.028 96 C HN 0.386 nan 8.230 nan 0.000 0.477 97 A N 0.800 123.735 122.820 0.192 0.000 1.892 97 A HA -0.098 4.212 4.320 -0.016 0.000 0.218 97 A C 2.381 180.080 177.584 0.191 0.000 1.188 97 A CA 2.599 54.740 52.037 0.174 0.000 0.631 97 A CB -1.122 17.910 19.000 0.054 0.000 0.822 97 A HN 0.626 nan 8.150 nan 0.000 0.447 98 A N -0.807 122.102 122.820 0.148 0.000 1.908 98 A HA -0.168 4.142 4.320 -0.016 0.000 0.218 98 A C 1.978 179.620 177.584 0.097 0.000 1.181 98 A CA 1.781 53.908 52.037 0.150 0.000 0.627 98 A CB -0.437 18.636 19.000 0.122 0.000 0.818 98 A HN 0.499 nan 8.150 nan 0.000 0.445 99 E N -0.212 120.038 120.200 0.083 0.000 2.107 99 E HA -0.067 4.273 4.350 -0.016 0.000 0.191 99 E C 2.079 178.755 176.600 0.128 0.000 0.982 99 E CA 0.634 57.096 56.400 0.103 0.000 0.809 99 E CB -0.347 29.416 29.700 0.104 0.000 0.756 99 E HN 0.661 nan 8.360 nan 0.000 0.459 100 L N 0.426 121.721 121.223 0.119 0.000 2.027 100 L HA -0.126 4.204 4.340 -0.016 0.000 0.206 100 L C 2.730 179.634 176.870 0.057 0.000 1.074 100 L CA 0.971 55.868 54.840 0.095 0.000 0.745 100 L CB -0.300 41.813 42.059 0.091 0.000 0.898 100 L HN 0.166 nan 8.230 nan 0.000 0.433 101 M N -0.535 119.105 119.600 0.066 0.000 2.082 101 M HA -0.289 4.181 4.480 -0.016 0.000 0.258 101 M C 2.249 178.566 176.300 0.029 0.000 1.069 101 M CA 1.889 57.181 55.300 -0.013 0.000 1.102 101 M CB -0.073 32.485 32.600 -0.070 0.000 1.336 101 M HN 0.226 nan 8.290 nan 0.000 0.404 102 L N 0.747 122.033 121.223 0.104 0.000 1.970 102 L HA -0.120 4.210 4.340 -0.016 0.000 0.212 102 L C 2.540 179.302 176.870 -0.180 0.000 1.071 102 L CA 2.419 57.295 54.840 0.060 0.000 0.751 102 L CB -1.139 40.962 42.059 0.070 0.000 0.889 102 L HN 0.365 nan 8.230 nan 0.000 0.432 103 A N -0.406 122.367 122.820 -0.078 0.000 1.892 103 A HA -0.277 4.033 4.320 -0.016 0.000 0.218 103 A C 2.415 179.908 177.584 -0.152 0.000 1.188 103 A CA 2.224 54.211 52.037 -0.084 0.000 0.631 103 A CB -0.663 18.444 19.000 0.179 0.000 0.822 103 A HN 0.550 nan 8.150 nan 0.000 0.447 104 R N -1.194 119.245 120.500 -0.103 0.000 2.115 104 R HA -0.064 4.267 4.340 -0.016 0.000 0.230 104 R C 2.206 178.386 176.300 -0.201 0.000 1.111 104 R CA 1.642 57.671 56.100 -0.120 0.000 0.976 104 R CB -0.629 29.613 30.300 -0.095 0.000 0.870 104 R HN 0.560 nan 8.270 nan 0.000 0.445 105 T N 0.308 114.698 114.554 -0.274 0.000 2.821 105 T HA -0.075 4.265 4.350 -0.016 0.000 0.267 105 T C 0.901 175.177 174.700 -0.706 0.000 1.046 105 T CA 1.168 62.987 62.100 -0.468 0.000 1.139 105 T CB -0.073 68.517 68.868 -0.463 0.000 0.871 105 T HN 0.140 nan 8.240 nan 0.000 0.454 106 F N 1.426 121.147 119.950 -0.382 0.000 2.750 106 F HA 0.397 4.915 4.527 -0.016 0.000 0.297 106 F C 1.065 176.662 175.800 -0.339 0.000 1.138 106 F CA -0.684 57.052 58.000 -0.441 0.000 1.346 106 F CB 0.151 38.704 39.000 -0.745 0.000 0.965 106 F HN -0.076 nan 8.300 nan 0.000 0.514 107 S N 0.913 116.529 115.700 -0.139 0.000 2.673 107 S HA 0.269 4.730 4.470 -0.016 0.000 0.308 107 S C 1.268 175.851 174.600 -0.028 0.000 1.246 107 S CA 1.058 59.227 58.200 -0.052 0.000 1.077 107 S CB -0.164 62.997 63.200 -0.064 0.000 0.814 107 S HN 0.933 nan 8.310 nan 0.000 0.503 108 G N 3.819 112.626 108.800 0.011 0.000 2.147 108 G HA2 -0.210 3.740 3.960 -0.016 0.000 0.244 108 G HA3 -0.210 3.740 3.960 -0.016 0.000 0.244 108 G C -0.220 174.633 174.900 -0.080 0.000 1.005 108 G CA 0.380 45.469 45.100 -0.019 0.000 0.713 108 G HN 0.761 nan 8.290 nan 0.000 0.515 109 Q N -1.258 118.481 119.800 -0.101 0.000 2.365 109 Q HA 0.644 4.974 4.340 -0.016 0.000 0.269 109 Q C 0.821 176.616 176.000 -0.342 0.000 1.061 109 Q CA -0.913 54.650 55.803 -0.400 0.000 0.816 109 Q CB 1.676 30.110 28.738 -0.507 0.000 1.325 109 Q HN 0.493 nan 8.270 nan 0.000 0.446 110 Y N -1.351 118.943 120.300 -0.011 0.000 2.864 110 Y HA -0.441 4.099 4.550 -0.016 0.000 0.468 110 Y C 1.127 177.018 175.900 -0.015 0.000 1.175 110 Y CA 1.512 59.587 58.100 -0.042 0.000 2.601 110 Y CB -1.321 37.004 38.460 -0.225 0.000 1.207 110 Y HN 0.902 nan 8.280 nan 0.000 0.627 111 W N -0.367 120.952 121.300 0.032 0.000 3.180 111 W HA 0.429 5.082 4.660 -0.012 0.000 0.254 111 W C -0.181 176.244 176.519 -0.157 0.000 1.318 111 W CA -0.626 56.634 57.345 -0.141 0.000 1.608 111 W CB -0.577 28.723 29.460 -0.268 0.000 1.124 111 W HN 0.054 nan 8.180 nan 0.000 0.694 112 F N 5.028 124.799 119.950 -0.298 0.000 2.472 112 F HA 0.272 4.790 4.527 -0.016 0.000 0.364 112 F C -1.126 174.640 175.800 -0.055 0.000 1.090 112 F CA -2.830 55.051 58.000 -0.198 0.000 1.188 112 F CB -0.167 38.686 39.000 -0.246 0.000 1.105 112 F HN -0.290 nan 8.300 nan 0.000 0.536 113 P HA -0.098 nan 4.420 nan 0.000 0.268 113 P C -0.484 176.867 177.300 0.086 0.000 1.208 113 P CA -0.233 62.932 63.100 0.107 0.000 0.777 113 P CB 0.715 32.477 31.700 0.103 0.000 0.875 114 D N 2.370 122.799 120.400 0.048 0.000 2.382 114 D HA 0.025 4.655 4.640 -0.016 0.000 0.259 114 D C 0.746 177.058 176.300 0.020 0.000 1.224 114 D CA 0.148 54.162 54.000 0.023 0.000 0.894 114 D CB 0.266 41.072 40.800 0.011 0.000 1.127 114 D HN 0.096 nan 8.370 nan 0.000 0.487 115 M N 2.718 122.323 119.600 0.008 0.000 2.371 115 M HA -0.002 4.469 4.480 -0.016 0.000 0.246 115 M C 1.725 178.016 176.300 -0.014 0.000 1.103 115 M CA 0.091 55.392 55.300 0.002 0.000 1.010 115 M CB -0.456 32.141 32.600 -0.005 0.000 1.457 115 M HN 0.316 nan 8.290 nan 0.000 0.486 116 T N 1.701 116.244 114.554 -0.018 0.000 2.653 116 T HA -0.170 4.170 4.350 -0.016 0.000 0.268 116 T C 1.196 175.883 174.700 -0.021 0.000 1.035 116 T CA 1.540 63.626 62.100 -0.024 0.000 1.154 116 T CB -0.038 68.817 68.868 -0.022 0.000 0.862 116 T HN 0.464 nan 8.240 nan 0.000 0.441 117 E N 0.410 120.601 120.200 -0.014 0.000 2.496 117 E HA 0.149 4.490 4.350 -0.016 0.000 0.202 117 E C -0.054 176.538 176.600 -0.014 0.000 1.021 117 E CA -0.165 56.226 56.400 -0.014 0.000 1.015 117 E CB 0.544 30.238 29.700 -0.010 0.000 1.102 117 E HN 0.125 nan 8.360 nan 0.000 0.452 118 K N 1.451 121.842 120.400 -0.015 0.000 2.263 118 K HA 0.226 4.536 4.320 -0.016 0.000 0.272 118 K C -0.995 175.590 176.600 -0.025 0.000 1.033 118 K CA -0.400 55.879 56.287 -0.012 0.000 0.884 118 K CB 0.955 33.455 32.500 0.000 0.000 1.107 118 K HN -0.196 nan 8.250 nan 0.000 0.460 119 V N 5.462 125.358 119.914 -0.030 0.000 2.370 119 V HA 0.345 4.455 4.120 -0.016 0.000 0.283 119 V C -0.381 175.683 176.094 -0.050 0.000 1.023 119 V CA -1.040 61.230 62.300 -0.050 0.000 0.857 119 V CB 1.583 33.372 31.823 -0.056 0.000 0.985 119 V HN 0.547 nan 8.190 nan 0.000 0.443 120 V N 3.860 123.733 119.914 -0.067 0.000 2.546 120 V HA 0.455 4.566 4.120 -0.016 0.000 0.284 120 V C 1.098 177.140 176.094 -0.086 0.000 1.050 120 V CA -0.265 62.002 62.300 -0.055 0.000 0.981 120 V CB 1.514 33.310 31.823 -0.044 0.000 0.990 120 V HN 0.991 nan 8.190 nan 0.000 0.474 121 G N 3.779 112.546 108.800 -0.056 0.000 2.334 121 G HA2 0.285 4.235 3.960 -0.016 0.000 0.261 121 G HA3 0.285 4.235 3.960 -0.016 0.000 0.261 121 G C 0.847 175.705 174.900 -0.069 0.000 1.257 121 G CA -0.260 44.794 45.100 -0.077 0.000 0.935 121 G HN 0.746 nan 8.290 nan 0.000 0.480 122 I N 1.682 122.159 120.570 -0.154 0.000 2.202 122 I HA -0.162 3.998 4.170 -0.016 0.000 0.242 122 I C 2.769 178.843 176.117 -0.072 0.000 1.091 122 I CA 1.280 62.515 61.300 -0.108 0.000 1.368 122 I CB -0.068 37.735 38.000 -0.328 0.000 1.058 122 I HN 0.599 nan 8.210 nan 0.000 0.410 123 K N 1.063 121.369 120.400 -0.156 0.000 2.063 123 K HA -0.237 4.074 4.320 -0.016 0.000 0.208 123 K C 2.037 178.628 176.600 -0.015 0.000 1.048 123 K CA 1.536 57.760 56.287 -0.106 0.000 0.928 123 K CB -0.049 32.371 32.500 -0.134 0.000 0.713 123 K HN 0.277 nan 8.250 nan 0.000 0.442 124 E N -0.008 120.190 120.200 -0.004 0.000 2.058 124 E HA -0.186 4.154 4.350 -0.016 0.000 0.194 124 E C 1.912 178.556 176.600 0.072 0.000 0.997 124 E CA 1.642 58.060 56.400 0.031 0.000 0.801 124 E CB 0.102 29.818 29.700 0.026 0.000 0.746 124 E HN 0.165 nan 8.360 nan 0.000 0.450 125 V N 0.403 120.380 119.914 0.105 0.000 2.453 125 V HA -0.182 3.928 4.120 -0.016 0.000 0.247 125 V C 2.359 178.584 176.094 0.218 0.000 1.048 125 V CA 0.967 63.364 62.300 0.161 0.000 1.049 125 V CB -0.169 31.787 31.823 0.222 0.000 0.672 125 V HN 0.120 nan 8.190 nan 0.000 0.457 126 V N 0.314 120.326 119.914 0.164 0.000 2.343 126 V HA -0.256 3.854 4.120 -0.016 0.000 0.247 126 V C 2.271 178.513 176.094 0.248 0.000 1.051 126 V CA 2.183 64.639 62.300 0.260 0.000 1.036 126 V CB -0.642 31.258 31.823 0.129 0.000 0.654 126 V HN 0.547 nan 8.190 nan 0.000 0.451 127 D N -0.323 120.159 120.400 0.136 0.000 2.178 127 D HA -0.115 4.515 4.640 -0.016 0.000 0.202 127 D C 1.934 178.277 176.300 0.071 0.000 0.974 127 D CA 0.925 54.978 54.000 0.090 0.000 0.841 127 D CB -0.175 40.658 40.800 0.055 0.000 0.953 127 D HN 0.378 nan 8.370 nan 0.000 0.478 128 L N 0.062 121.343 121.223 0.097 0.000 2.017 128 L HA -0.112 4.219 4.340 -0.016 0.000 0.208 128 L C 2.129 179.032 176.870 0.055 0.000 1.073 128 L CA 1.483 56.363 54.840 0.067 0.000 0.745 128 L CB -0.880 41.228 42.059 0.082 0.000 0.894 128 L HN 0.003 nan 8.230 nan 0.000 0.432 129 F N 0.448 120.398 119.950 0.000 0.000 2.091 129 F HA -0.284 4.233 4.527 -0.017 0.000 0.299 129 F C 2.538 178.288 175.800 -0.084 0.000 1.103 129 F CA 1.910 59.871 58.000 -0.065 0.000 1.228 129 F CB -0.171 38.798 39.000 -0.050 0.000 0.984 129 F HN 0.020 nan 8.300 nan 0.000 0.477 130 R N 0.145 120.497 120.500 -0.247 0.000 2.096 130 R HA -0.109 4.222 4.340 -0.016 0.000 0.235 130 R C 2.389 178.516 176.300 -0.288 0.000 1.127 130 R CA 1.147 57.051 56.100 -0.326 0.000 0.968 130 R CB -0.706 29.556 30.300 -0.063 0.000 0.861 130 R HN 0.415 nan 8.270 nan 0.000 0.440 131 A N 0.022 122.735 122.820 -0.179 0.000 2.066 131 A HA 0.010 4.320 4.320 -0.016 0.000 0.218 131 A C 1.991 179.469 177.584 -0.177 0.000 1.157 131 A CA 1.481 53.439 52.037 -0.131 0.000 0.670 131 A CB -0.202 18.759 19.000 -0.066 0.000 0.804 131 A HN 0.450 nan 8.150 nan 0.000 0.453 132 G N -0.468 108.179 108.800 -0.256 0.000 3.062 132 G HA2 0.110 4.061 3.960 -0.016 0.000 0.228 132 G HA3 0.110 4.061 3.960 -0.016 0.000 0.228 132 G C 1.353 176.030 174.900 -0.371 0.000 1.094 132 G CA 0.416 45.369 45.100 -0.245 0.000 0.782 132 G HN 0.643 nan 8.290 nan 0.000 0.541 133 R N 0.321 120.453 120.500 -0.614 0.000 2.237 133 R HA 0.109 4.439 4.340 -0.016 0.000 0.219 133 R C 1.356 177.118 176.300 -0.898 0.000 1.080 133 R CA 0.861 56.468 56.100 -0.822 0.000 0.995 133 R CB -0.316 29.227 30.300 -1.263 0.000 0.875 133 R HN 0.059 nan 8.270 nan 0.000 0.462 134 N N 0.957 119.323 118.700 -0.556 0.000 2.457 134 N HA -0.046 4.685 4.740 -0.016 0.000 0.180 134 N C 1.668 177.066 175.510 -0.186 0.000 1.050 134 N CA 1.108 53.958 53.050 -0.333 0.000 0.906 134 N CB 0.061 38.508 38.487 -0.068 0.000 0.968 134 N HN 0.489 nan 8.380 nan 0.000 0.445 135 G N 2.459 111.137 108.800 -0.203 0.000 2.511 135 G HA2 -0.181 3.770 3.960 -0.016 0.000 0.216 135 G HA3 -0.181 3.770 3.960 -0.016 0.000 0.216 135 G C -0.756 174.085 174.900 -0.099 0.000 1.218 135 G CA 0.575 45.606 45.100 -0.115 0.000 0.788 135 G HN 0.311 nan 8.290 nan 0.000 0.560 136 P HA -0.037 nan 4.420 nan 0.000 0.217 136 P C 1.258 178.536 177.300 -0.037 0.000 1.150 136 P CA 1.177 64.216 63.100 -0.102 0.000 0.832 136 P CB -0.196 31.424 31.700 -0.134 0.000 0.787 137 H N -1.264 117.709 119.070 -0.161 0.000 2.319 137 H HA -0.101 4.446 4.556 -0.016 0.000 0.299 137 H C 2.271 177.569 175.328 -0.050 0.000 1.092 137 H CA 0.929 56.876 56.048 -0.169 0.000 1.302 137 H CB -0.768 28.835 29.762 -0.265 0.000 1.373 137 H HN 0.160 nan 8.280 nan 0.000 0.497 138 G N 0.960 109.850 108.800 0.150 0.000 2.446 138 G HA2 -0.231 3.720 3.960 -0.016 0.000 0.217 138 G HA3 -0.231 3.720 3.960 -0.016 0.000 0.217 138 G C 1.669 176.659 174.900 0.149 0.000 1.168 138 G CA 1.121 46.343 45.100 0.204 0.000 0.771 138 G HN 0.298 nan 8.290 nan 0.000 0.551 139 I N 0.512 121.141 120.570 0.098 0.000 2.226 139 I HA -0.187 3.974 4.170 -0.016 0.000 0.245 139 I C 2.900 179.076 176.117 0.098 0.000 1.100 139 I CA 0.840 62.213 61.300 0.122 0.000 1.374 139 I CB -0.293 37.750 38.000 0.072 0.000 1.057 139 I HN 0.115 nan 8.210 nan 0.000 0.413 140 M N 0.478 120.091 119.600 0.022 0.000 2.080 140 M HA -0.211 4.260 4.480 -0.016 0.000 0.260 140 M C 2.002 178.192 176.300 -0.184 0.000 1.068 140 M CA 1.894 57.166 55.300 -0.046 0.000 1.109 140 M CB -1.643 30.946 32.600 -0.018 0.000 1.342 140 M HN 0.356 nan 8.290 nan 0.000 0.405 141 N N -0.517 117.983 118.700 -0.333 0.000 2.120 141 N HA -0.179 4.551 4.740 -0.016 0.000 0.188 141 N C 1.748 176.921 175.510 -0.563 0.000 1.024 141 N CA 1.128 53.735 53.050 -0.738 0.000 0.852 141 N CB -0.215 37.401 38.487 -1.453 0.000 1.003 141 N HN 0.195 nan 8.380 nan 0.000 0.424 142 F N 2.248 121.948 119.950 -0.416 0.000 2.051 142 F HA -0.198 4.322 4.527 -0.012 0.000 0.296 142 F C 2.788 178.599 175.800 0.019 0.000 1.122 142 F CA 1.453 59.451 58.000 -0.003 0.000 1.201 142 F CB -0.408 38.707 39.000 0.192 0.000 0.978 142 F HN -0.023 nan 8.300 nan 0.000 0.472 143 Q N 0.037 119.832 119.800 -0.007 0.000 2.096 143 Q HA -0.195 4.135 4.340 -0.016 0.000 0.204 143 Q C 2.234 178.114 176.000 -0.200 0.000 0.982 143 Q CA 2.209 57.946 55.803 -0.111 0.000 0.850 143 Q CB -0.221 28.534 28.738 0.027 0.000 0.901 143 Q HN 0.492 nan 8.270 nan 0.000 0.422 144 S N 0.609 116.219 115.700 -0.150 0.000 2.356 144 S HA -0.164 4.297 4.470 -0.016 0.000 0.223 144 S C 1.785 176.358 174.600 -0.045 0.000 1.032 144 S CA 1.543 59.684 58.200 -0.098 0.000 1.005 144 S CB -0.216 62.930 63.200 -0.091 0.000 0.867 144 S HN 0.356 nan 8.310 nan 0.000 0.449 145 K N 0.823 121.215 120.400 -0.013 0.000 2.007 145 K HA -0.045 4.265 4.320 -0.016 0.000 0.206 145 K C 1.800 178.299 176.600 -0.168 0.000 1.047 145 K CA 1.164 57.397 56.287 -0.090 0.000 0.937 145 K CB 0.030 32.517 32.500 -0.023 0.000 0.718 145 K HN 0.137 nan 8.250 nan 0.000 0.438 146 E N 0.140 120.155 120.200 -0.309 0.000 2.250 146 E HA -0.071 4.269 4.350 -0.016 0.000 0.192 146 E C 1.838 178.261 176.600 -0.295 0.000 0.986 146 E CA 0.871 57.067 56.400 -0.341 0.000 0.849 146 E CB 0.382 29.698 29.700 -0.640 0.000 0.797 146 E HN 0.476 nan 8.360 nan 0.000 0.482 147 Q N -0.293 119.317 119.800 -0.317 0.000 2.423 147 Q HA 0.236 4.566 4.340 -0.016 0.000 0.231 147 Q C 2.017 177.929 176.000 -0.146 0.000 0.894 147 Q CA 0.174 55.865 55.803 -0.186 0.000 0.938 147 Q CB 0.647 29.299 28.738 -0.143 0.000 1.079 147 Q HN 0.146 nan 8.270 nan 0.000 0.552 148 L N 0.575 121.702 121.223 -0.161 0.000 2.585 148 L HA 0.156 4.486 4.340 -0.016 0.000 0.226 148 L C -0.238 176.553 176.870 -0.132 0.000 1.113 148 L CA -0.131 54.618 54.840 -0.152 0.000 0.876 148 L CB 0.104 42.056 42.059 -0.178 0.000 1.072 148 L HN 0.193 nan 8.230 nan 0.000 0.468 149 N N 0.751 119.376 118.700 -0.126 0.000 2.754 149 N HA -0.158 4.572 4.740 -0.016 0.000 0.248 149 N C -0.323 175.119 175.510 -0.113 0.000 1.093 149 N CA 0.691 53.674 53.050 -0.112 0.000 0.699 149 N CB -1.764 36.668 38.487 -0.092 0.000 1.016 149 N HN 0.309 nan 8.380 nan 0.000 0.552 150 L N 0.628 121.782 121.223 -0.115 0.000 2.371 150 L HA 0.255 4.586 4.340 -0.016 0.000 0.272 150 L C 1.002 177.757 176.870 -0.192 0.000 1.124 150 L CA -0.113 54.668 54.840 -0.097 0.000 0.816 150 L CB 0.729 42.776 42.059 -0.021 0.000 1.129 150 L HN -0.005 nan 8.230 nan 0.000 0.448 151 E N 2.269 122.370 120.200 -0.164 0.000 2.197 151 E HA 0.461 4.801 4.350 -0.016 0.000 0.281 151 E C -1.569 174.912 176.600 -0.199 0.000 0.995 151 E CA -0.411 55.830 56.400 -0.263 0.000 0.808 151 E CB 1.525 31.145 29.700 -0.132 0.000 1.093 151 E HN 0.396 nan 8.360 nan 0.000 0.394 152 Y N -0.303 119.838 120.300 -0.265 0.000 2.609 152 Y HA 0.614 5.154 4.550 -0.017 0.000 0.336 152 Y C -1.310 174.414 175.900 -0.293 0.000 1.129 152 Y CA -1.379 56.557 58.100 -0.273 0.000 1.040 152 Y CB 0.874 39.196 38.460 -0.230 0.000 1.310 152 Y HN 0.292 nan 8.280 nan 0.000 0.460 153 I N 3.761 124.329 120.570 -0.003 0.000 2.439 153 I HA 0.485 4.646 4.170 -0.016 0.000 0.285 153 I C -0.989 175.148 176.117 0.033 0.000 1.021 153 I CA -0.534 60.767 61.300 0.003 0.000 1.091 153 I CB 1.571 39.543 38.000 -0.045 0.000 1.242 153 I HN 0.530 nan 8.210 nan 0.000 0.439 154 L N 5.001 126.268 121.223 0.074 0.000 2.303 154 L HA 0.551 4.881 4.340 -0.016 0.000 0.266 154 L C 0.578 177.477 176.870 0.048 0.000 1.011 154 L CA -0.917 53.923 54.840 0.001 0.000 0.818 154 L CB 1.219 43.240 42.059 -0.064 0.000 1.326 154 L HN 0.652 nan 8.230 nan 0.000 0.435 155 N N 0.002 118.704 118.700 0.003 0.000 2.754 155 N HA -0.203 4.528 4.740 -0.016 0.000 0.248 155 N C -1.079 174.452 175.510 0.035 0.000 1.093 155 N CA 0.550 53.622 53.050 0.037 0.000 0.699 155 N CB -0.860 37.695 38.487 0.112 0.000 1.016 155 N HN 0.682 nan 8.380 nan 0.000 0.552 156 C N 0.659 119.960 119.300 0.000 0.000 2.620 156 C HA 0.542 4.992 4.460 -0.016 0.000 0.356 156 C C -2.535 172.439 174.990 -0.027 0.000 1.082 156 C CA -1.493 57.532 59.018 0.012 0.000 1.293 156 C CB 0.834 28.607 27.740 0.056 0.000 1.836 156 C HN 0.269 nan 8.230 nan 0.000 0.453 157 P HA 0.236 nan 4.420 nan 0.000 0.267 157 P C -0.368 176.919 177.300 -0.021 0.000 1.205 157 P CA 0.520 63.589 63.100 -0.052 0.000 0.765 157 P CB 0.591 32.263 31.700 -0.048 0.000 0.828 158 A N 4.100 126.904 122.820 -0.028 0.000 2.371 158 A HA 0.334 4.644 4.320 -0.016 0.000 0.257 158 A C 0.185 177.770 177.584 0.002 0.000 1.089 158 A CA 0.041 52.075 52.037 -0.005 0.000 0.794 158 A CB 0.101 19.091 19.000 -0.015 0.000 1.029 158 A HN 0.308 nan 8.150 nan 0.000 0.488 159 K N 2.530 122.944 120.400 0.023 0.000 2.527 159 K HA 0.322 4.632 4.320 -0.016 0.000 0.240 159 K C -1.012 175.604 176.600 0.027 0.000 0.989 159 K CA -0.436 55.863 56.287 0.020 0.000 0.985 159 K CB 1.259 33.775 32.500 0.025 0.000 1.221 159 K HN 0.413 nan 8.250 nan 0.000 0.458 160 V N 5.284 125.206 119.914 0.014 0.000 2.485 160 V HA 0.066 4.176 4.120 -0.016 0.000 0.287 160 V C 1.866 177.970 176.094 0.016 0.000 1.022 160 V CA 0.264 62.572 62.300 0.014 0.000 1.067 160 V CB 0.223 32.045 31.823 -0.002 0.000 0.967 160 V HN 0.601 nan 8.190 nan 0.000 0.479 161 I N 3.131 123.717 120.570 0.027 0.000 2.364 161 I HA 0.101 4.262 4.170 -0.016 0.000 0.241 161 I C 0.754 176.885 176.117 0.022 0.000 1.082 161 I CA 0.876 62.192 61.300 0.027 0.000 1.401 161 I CB 0.188 38.210 38.000 0.037 0.000 1.126 161 I HN 0.884 nan 8.210 nan 0.000 0.429 162 D N -1.737 118.679 120.400 0.026 0.000 2.825 162 D HA 0.000 4.631 4.640 -0.016 0.000 0.327 162 D C -0.011 176.282 176.300 -0.012 0.000 1.277 162 D CA -0.628 53.382 54.000 0.016 0.000 0.950 162 D CB -0.266 40.558 40.800 0.040 0.000 1.438 162 D HN 0.133 nan 8.370 nan 0.000 0.526 163 N N -1.670 116.996 118.700 -0.056 0.000 2.609 163 N HA -0.119 4.611 4.740 -0.016 0.000 0.190 163 N C 0.165 175.434 175.510 -0.402 0.000 1.157 163 N CA 0.652 53.580 53.050 -0.204 0.000 0.918 163 N CB -0.266 38.080 38.487 -0.235 0.000 0.978 163 N HN 0.369 nan 8.380 nan 0.000 0.448 164 H N -1.574 117.514 119.070 0.030 0.000 3.078 164 H HA 0.281 4.827 4.556 -0.016 0.000 0.263 164 H C -0.824 174.540 175.328 0.060 0.000 1.177 164 H CA -0.225 55.850 56.048 0.045 0.000 1.128 164 H CB 1.225 31.014 29.762 0.045 0.000 1.623 164 H HN 0.099 nan 8.280 nan 0.000 0.592 165 T N 0.994 115.623 114.554 0.125 0.000 3.071 165 T HA 0.501 4.841 4.350 -0.016 0.000 0.311 165 T C -1.008 173.747 174.700 0.092 0.000 1.042 165 T CA -0.663 61.508 62.100 0.119 0.000 1.028 165 T CB 2.165 71.092 68.868 0.099 0.000 1.068 165 T HN -0.138 nan 8.240 nan 0.000 0.451 166 V N 2.194 122.183 119.914 0.125 0.000 2.686 166 V HA 0.492 4.602 4.120 -0.016 0.000 0.306 166 V C -0.326 175.875 176.094 0.179 0.000 1.065 166 V CA -0.904 61.466 62.300 0.117 0.000 0.894 166 V CB 2.169 34.042 31.823 0.083 0.000 1.004 166 V HN 0.896 nan 8.190 nan 0.000 0.424 167 E N 2.671 122.949 120.200 0.130 0.000 2.197 167 E HA 0.745 5.086 4.350 -0.016 0.000 0.281 167 E C -0.677 176.029 176.600 0.176 0.000 0.995 167 E CA -0.333 56.152 56.400 0.142 0.000 0.808 167 E CB 1.719 31.463 29.700 0.073 0.000 1.093 167 E HN 0.929 nan 8.360 nan 0.000 0.394 168 A N 2.709 125.696 122.820 0.278 0.000 2.520 168 A HA 0.612 4.922 4.320 -0.016 0.000 0.298 168 A C -0.046 177.727 177.584 0.314 0.000 1.051 168 A CA 0.077 52.267 52.037 0.255 0.000 0.690 168 A CB 1.375 20.500 19.000 0.208 0.000 1.281 168 A HN 1.079 nan 8.150 nan 0.000 0.402 169 A N 0.575 123.528 122.820 0.220 0.000 2.799 169 A HA 0.259 4.569 4.320 -0.016 0.000 0.287 169 A C 2.123 179.779 177.584 0.119 0.000 1.484 169 A CA 2.041 54.197 52.037 0.200 0.000 0.813 169 A CB -1.791 17.418 19.000 0.348 0.000 1.009 169 A HN 3.164 nan 8.150 nan 0.000 0.545 170 G N -2.250 106.603 108.800 0.089 0.000 2.166 170 G HA2 -0.316 3.634 3.960 -0.016 0.000 0.260 170 G HA3 -0.316 3.634 3.960 -0.016 0.000 0.260 170 G C 0.099 175.000 174.900 0.001 0.000 0.986 170 G CA 1.210 46.331 45.100 0.035 0.000 0.683 170 G HN 1.101 nan 8.290 nan 0.000 0.527 171 K N -0.178 120.229 120.400 0.012 0.000 2.156 171 K HA 0.658 4.968 4.320 -0.016 0.000 0.250 171 K C -0.160 176.295 176.600 -0.242 0.000 0.955 171 K CA -0.809 55.378 56.287 -0.166 0.000 0.855 171 K CB 2.711 35.047 32.500 -0.273 0.000 1.101 171 K HN 0.044 nan 8.250 nan 0.000 0.434 172 V N 3.296 123.013 119.914 -0.328 0.000 2.394 172 V HA 0.397 4.507 4.120 -0.016 0.000 0.282 172 V C -0.662 175.212 176.094 -0.366 0.000 1.031 172 V CA -0.639 61.541 62.300 -0.200 0.000 0.881 172 V CB 0.356 32.129 31.823 -0.084 0.000 0.982 172 V HN 0.499 nan 8.190 nan 0.000 0.451 173 F N 3.666 123.658 119.950 0.071 0.000 2.480 173 F HA 0.595 5.112 4.527 -0.016 0.000 0.329 173 F C 0.484 176.348 175.800 0.106 0.000 1.091 173 F CA -0.827 57.234 58.000 0.101 0.000 0.972 173 F CB 1.694 40.719 39.000 0.042 0.000 1.150 173 F HN 0.216 nan 8.300 nan 0.000 0.467 174 K N 1.891 122.485 120.400 0.323 0.000 2.118 174 K HA 0.885 5.195 4.320 -0.016 0.000 0.254 174 K C -0.738 176.045 176.600 0.306 0.000 0.961 174 K CA -0.649 55.788 56.287 0.249 0.000 0.876 174 K CB 2.042 34.642 32.500 0.166 0.000 1.077 174 K HN 0.758 nan 8.250 nan 0.000 0.440 175 A N 1.463 124.439 122.820 0.260 0.000 2.587 175 A HA 0.359 4.669 4.320 -0.016 0.000 0.293 175 A C 0.274 178.036 177.584 0.296 0.000 1.087 175 A CA -0.642 51.550 52.037 0.258 0.000 0.692 175 A CB 1.171 20.283 19.000 0.187 0.000 1.291 175 A HN 0.639 nan 8.150 nan 0.000 0.407 176 K N 0.275 120.817 120.400 0.237 0.000 2.211 176 K HA 0.004 4.314 4.320 -0.016 0.000 0.203 176 K C 0.086 176.854 176.600 0.279 0.000 1.050 176 K CA 1.116 57.560 56.287 0.261 0.000 0.945 176 K CB -0.023 32.567 32.500 0.150 0.000 0.732 176 K HN 0.639 nan 8.250 nan 0.000 0.451 177 N N -0.048 118.739 118.700 0.145 0.000 2.610 177 N HA 0.318 5.048 4.740 -0.016 0.000 0.264 177 N C -1.313 174.179 175.510 -0.030 0.000 1.348 177 N CA -0.602 52.481 53.050 0.055 0.000 0.819 177 N CB 2.030 40.587 38.487 0.117 0.000 1.521 177 N HN -0.144 nan 8.380 nan 0.000 0.497 178 L N 1.458 122.648 121.223 -0.054 0.000 2.329 178 L HA 0.621 4.951 4.340 -0.016 0.000 0.279 178 L C -0.397 176.406 176.870 -0.111 0.000 1.014 178 L CA -0.766 54.011 54.840 -0.104 0.000 0.814 178 L CB 1.689 43.698 42.059 -0.083 0.000 1.257 178 L HN 0.366 nan 8.230 nan 0.000 0.424 179 I N 4.012 124.405 120.570 -0.295 0.000 2.355 179 I HA 0.320 4.480 4.170 -0.016 0.000 0.288 179 I C -0.439 175.607 176.117 -0.118 0.000 0.999 179 I CA -0.402 60.733 61.300 -0.274 0.000 1.163 179 I CB 1.603 39.180 38.000 -0.704 0.000 1.316 179 I HN 0.356 nan 8.210 nan 0.000 0.454 180 L N 6.533 127.748 121.223 -0.013 0.000 2.265 180 L HA 0.575 4.905 4.340 -0.016 0.000 0.288 180 L C 0.622 177.524 176.870 0.053 0.000 1.058 180 L CA -0.152 54.697 54.840 0.014 0.000 0.809 180 L CB 1.173 43.237 42.059 0.009 0.000 1.179 180 L HN 0.755 nan 8.230 nan 0.000 0.429 181 A N 2.924 125.785 122.820 0.068 0.000 2.676 181 A HA 0.323 4.633 4.320 -0.016 0.000 0.258 181 A C 0.648 178.271 177.584 0.065 0.000 0.898 181 A CA -0.187 51.907 52.037 0.095 0.000 1.087 181 A CB 0.201 19.307 19.000 0.177 0.000 1.214 181 A HN 0.558 nan 8.150 nan 0.000 0.474 182 V N -3.124 116.811 119.914 0.036 0.000 3.649 182 V HA 0.521 4.632 4.120 -0.016 0.000 0.275 182 V C 1.247 177.355 176.094 0.022 0.000 1.281 182 V CA 0.530 62.837 62.300 0.012 0.000 1.143 182 V CB -1.325 30.489 31.823 -0.015 0.000 0.892 182 V HN 1.726 nan 8.190 nan 0.000 0.441 183 G N 0.493 109.318 108.800 0.041 0.000 2.552 183 G HA2 0.180 4.130 3.960 -0.016 0.000 0.265 183 G HA3 0.180 4.130 3.960 -0.016 0.000 0.265 183 G C 0.032 174.958 174.900 0.043 0.000 1.234 183 G CA 0.242 45.374 45.100 0.053 0.000 0.944 183 G HN 2.010 nan 8.290 nan 0.000 0.568 184 A N -1.201 121.656 122.820 0.062 0.000 2.539 184 A HA 0.971 5.281 4.320 -0.016 0.000 0.296 184 A C 0.249 177.887 177.584 0.089 0.000 1.073 184 A CA 0.732 52.804 52.037 0.058 0.000 0.700 184 A CB 1.535 20.564 19.000 0.049 0.000 1.296 184 A HN 2.428 nan 8.150 nan 0.000 0.405 185 G N 0.331 109.173 108.800 0.069 0.000 2.471 185 G HA2 0.672 4.623 3.960 -0.016 0.000 0.332 185 G HA3 0.672 4.623 3.960 -0.016 0.000 0.332 185 G C -3.090 171.861 174.900 0.085 0.000 1.176 185 G CA -1.859 43.289 45.100 0.080 0.000 0.949 185 G HN 0.447 nan 8.290 nan 0.000 0.488 186 P HA 0.185 nan 4.420 nan 0.000 0.268 186 P C 0.680 177.988 177.300 0.013 0.000 1.204 186 P CA 0.085 63.226 63.100 0.069 0.000 0.768 186 P CB 0.839 32.528 31.700 -0.019 0.000 0.842 187 G N 1.603 110.407 108.800 0.007 0.000 2.544 187 G HA2 0.399 4.349 3.960 -0.016 0.000 0.242 187 G HA3 0.399 4.349 3.960 -0.016 0.000 0.242 187 G C -0.300 174.573 174.900 -0.046 0.000 1.247 187 G CA 0.138 45.228 45.100 -0.016 0.000 0.840 187 G HN 0.500 nan 8.290 nan 0.000 0.578 188 T N -0.195 114.333 114.554 -0.044 0.000 2.831 188 T HA 0.631 4.972 4.350 -0.016 0.000 0.287 188 T C -0.474 174.198 174.700 -0.047 0.000 1.070 188 T CA -0.703 61.363 62.100 -0.058 0.000 1.010 188 T CB 0.925 69.758 68.868 -0.057 0.000 1.264 188 T HN 0.314 nan 8.240 nan 0.000 0.532 189 L N 1.794 122.986 121.223 -0.051 0.000 2.331 189 L HA 0.494 4.824 4.340 -0.016 0.000 0.275 189 L C -0.526 176.322 176.870 -0.036 0.000 1.022 189 L CA -0.811 54.005 54.840 -0.040 0.000 0.812 189 L CB 1.584 43.618 42.059 -0.043 0.000 1.257 189 L HN 0.639 nan 8.230 nan 0.000 0.435 190 D N 2.570 122.953 120.400 -0.028 0.000 2.639 190 D HA 0.365 4.995 4.640 -0.016 0.000 0.233 190 D C -0.855 175.431 176.300 -0.023 0.000 1.161 190 D CA -0.129 53.856 54.000 -0.025 0.000 1.003 190 D CB 0.298 41.086 40.800 -0.020 0.000 1.034 190 D HN 0.238 nan 8.370 nan 0.000 0.514 191 V N -0.101 119.796 119.914 -0.027 0.000 3.078 191 V HA 0.758 4.868 4.120 -0.016 0.000 0.311 191 V C -2.694 173.384 176.094 -0.027 0.000 1.138 191 V CA -2.436 59.849 62.300 -0.024 0.000 1.007 191 V CB 1.607 33.415 31.823 -0.024 0.000 1.045 191 V HN 0.001 nan 8.190 nan 0.000 0.432 192 P HA 0.390 nan 4.420 nan 0.000 0.264 192 P C 0.940 178.223 177.300 -0.028 0.000 1.193 192 P CA 1.738 64.824 63.100 -0.024 0.000 0.763 192 P CB 0.760 32.448 31.700 -0.019 0.000 0.810 193 G N 1.729 110.509 108.800 -0.033 0.000 2.194 193 G HA2 -0.303 3.648 3.960 -0.016 0.000 0.236 193 G HA3 -0.303 3.648 3.960 -0.016 0.000 0.236 193 G C 0.928 175.797 174.900 -0.052 0.000 0.987 193 G CA 0.091 45.167 45.100 -0.039 0.000 0.635 193 G HN 0.518 nan 8.290 nan 0.000 0.520 194 V N 0.844 120.726 119.914 -0.053 0.000 2.594 194 V HA -0.078 4.032 4.120 -0.016 0.000 0.253 194 V C 1.936 177.980 176.094 -0.084 0.000 1.069 194 V CA 2.949 65.209 62.300 -0.068 0.000 1.082 194 V CB -0.394 31.393 31.823 -0.060 0.000 0.680 194 V HN 0.606 nan 8.190 nan 0.000 0.469 195 N N 0.488 119.144 118.700 -0.073 0.000 2.322 195 N HA 0.344 5.074 4.740 -0.016 0.000 0.194 195 N C 0.442 175.900 175.510 -0.087 0.000 1.126 195 N CA 0.436 53.439 53.050 -0.080 0.000 0.845 195 N CB 0.122 38.574 38.487 -0.059 0.000 0.976 195 N HN 0.521 nan 8.380 nan 0.000 0.475 196 A N 1.269 124.038 122.820 -0.085 0.000 2.520 196 A HA 0.035 4.346 4.320 -0.016 0.000 0.235 196 A C 0.403 177.914 177.584 -0.122 0.000 1.065 196 A CA 0.041 52.028 52.037 -0.085 0.000 0.764 196 A CB 0.254 19.213 19.000 -0.068 0.000 1.002 196 A HN 0.220 nan 8.150 nan 0.000 0.502 197 K N 0.297 120.632 120.400 -0.108 0.000 2.469 197 K HA 0.339 4.649 4.320 -0.016 0.000 0.274 197 K C 1.264 177.795 176.600 -0.116 0.000 0.983 197 K CA 1.174 57.384 56.287 -0.129 0.000 0.974 197 K CB 0.210 32.662 32.500 -0.081 0.000 0.913 197 K HN 1.433 nan 8.250 nan 0.000 0.493 198 G N 0.342 109.065 108.800 -0.129 0.000 2.195 198 G HA2 -0.231 3.719 3.960 -0.016 0.000 0.246 198 G HA3 -0.231 3.719 3.960 -0.016 0.000 0.246 198 G C -0.102 174.766 174.900 -0.052 0.000 0.984 198 G CA -0.086 45.118 45.100 0.172 0.000 0.633 198 G HN 0.405 nan 8.290 nan 0.000 0.525 199 V N 1.518 121.225 119.914 -0.345 0.000 2.383 199 V HA 0.752 4.862 4.120 -0.016 0.000 0.275 199 V C -0.016 175.754 176.094 -0.540 0.000 1.036 199 V CA -0.304 61.810 62.300 -0.311 0.000 0.889 199 V CB 0.797 32.492 31.823 -0.213 0.000 0.985 199 V HN 0.224 nan 8.190 nan 0.000 0.459 200 F N 2.788 122.619 119.950 -0.198 0.000 2.611 200 F HA 0.696 5.214 4.527 -0.016 0.000 0.324 200 F C 0.067 175.647 175.800 -0.366 0.000 1.061 200 F CA -0.832 57.082 58.000 -0.143 0.000 0.954 200 F CB 2.083 41.092 39.000 0.016 0.000 1.301 200 F HN 0.656 nan 8.300 nan 0.000 0.482 201 D N -2.230 118.095 120.400 -0.125 0.000 2.714 201 D HA 0.162 4.792 4.640 -0.016 0.000 0.278 201 D C 0.852 177.079 176.300 -0.121 0.000 1.102 201 D CA -0.494 53.216 54.000 -0.484 0.000 1.108 201 D CB 0.087 40.694 40.800 -0.322 0.000 1.444 201 D HN 0.616 nan 8.370 nan 0.000 0.568 202 H N -0.814 118.202 119.070 -0.089 0.000 2.422 202 H HA -0.070 4.476 4.556 -0.017 0.000 0.298 202 H C 1.294 176.772 175.328 0.250 0.000 1.098 202 H CA 1.719 57.873 56.048 0.176 0.000 1.315 202 H CB -0.319 29.483 29.762 0.066 0.000 1.382 202 H HN 0.420 nan 8.280 nan 0.000 0.523 203 A N 1.387 123.877 122.820 -0.551 0.000 1.874 203 A HA -0.107 4.203 4.320 -0.016 0.000 0.214 203 A C 2.733 180.378 177.584 0.103 0.000 1.189 203 A CA 1.986 53.896 52.037 -0.212 0.000 0.615 203 A CB -1.012 17.848 19.000 -0.234 0.000 0.830 203 A HN 0.663 nan 8.150 nan 0.000 0.443 204 T N -2.038 112.593 114.554 0.128 0.000 2.951 204 T HA -0.062 4.278 4.350 -0.016 0.000 0.268 204 T C 1.732 176.725 174.700 0.488 0.000 1.073 204 T CA 1.231 63.495 62.100 0.273 0.000 1.134 204 T CB -0.417 68.567 68.868 0.193 0.000 0.884 204 T HN 0.139 nan 8.240 nan 0.000 0.479 205 L N 2.599 124.117 121.223 0.491 0.000 2.043 205 L HA -0.013 4.318 4.340 -0.016 0.000 0.212 205 L C 2.440 179.476 176.870 0.277 0.000 1.075 205 L CA 1.969 57.022 54.840 0.355 0.000 0.752 205 L CB -0.624 41.705 42.059 0.450 0.000 0.891 205 L HN 0.432 nan 8.230 nan 0.000 0.432 206 V N -4.621 115.486 119.914 0.323 0.000 3.647 206 V HA 0.201 4.311 4.120 -0.016 0.000 0.279 206 V C 1.532 177.780 176.094 0.257 0.000 1.314 206 V CA 0.519 63.014 62.300 0.324 0.000 1.125 206 V CB -0.271 31.804 31.823 0.421 0.000 0.907 206 V HN 0.391 nan 8.190 nan 0.000 0.434 207 E N 0.961 121.321 120.200 0.267 0.000 2.399 207 E HA 0.184 4.524 4.350 -0.016 0.000 0.205 207 E C 1.085 177.836 176.600 0.252 0.000 0.906 207 E CA 0.545 57.092 56.400 0.245 0.000 0.998 207 E CB 0.656 30.511 29.700 0.257 0.000 1.002 207 E HN 0.787 nan 8.360 nan 0.000 0.501 208 E N 0.508 120.906 120.200 0.329 0.000 2.759 208 E HA 0.119 4.459 4.350 -0.016 0.000 0.220 208 E C -0.298 176.605 176.600 0.504 0.000 0.974 208 E CA -0.176 56.453 56.400 0.382 0.000 1.148 208 E CB 0.807 30.727 29.700 0.367 0.000 1.059 208 E HN -0.104 nan 8.360 nan 0.000 0.493 209 L N 3.119 124.543 121.223 0.335 0.000 2.363 209 L HA 0.130 4.460 4.340 -0.016 0.000 0.286 209 L C 0.147 177.097 176.870 0.135 0.000 1.106 209 L CA 0.279 55.204 54.840 0.142 0.000 0.859 209 L CB 0.287 42.225 42.059 -0.200 0.000 1.223 209 L HN -0.025 nan 8.230 nan 0.000 0.446 210 D N 2.887 123.450 120.400 0.272 0.000 2.431 210 D HA 0.076 4.707 4.640 -0.016 0.000 0.213 210 D C -0.237 176.229 176.300 0.277 0.000 1.130 210 D CA -0.009 54.133 54.000 0.237 0.000 0.834 210 D CB -0.281 40.665 40.800 0.245 0.000 0.985 210 D HN 0.455 nan 8.370 nan 0.000 0.504 211 Y N -1.617 118.739 120.300 0.093 0.000 2.644 211 Y HA 0.718 5.258 4.550 -0.016 0.000 0.338 211 Y C -0.940 174.952 175.900 -0.012 0.000 1.119 211 Y CA -1.762 56.369 58.100 0.051 0.000 1.060 211 Y CB 0.985 39.492 38.460 0.079 0.000 1.294 211 Y HN -0.241 nan 8.280 nan 0.000 0.472 212 E N 2.826 122.985 120.200 -0.069 0.000 2.146 212 E HA 0.487 4.827 4.350 -0.016 0.000 0.282 212 E C -2.760 173.730 176.600 -0.183 0.000 0.989 212 E CA -2.590 53.682 56.400 -0.213 0.000 0.799 212 E CB 0.979 30.625 29.700 -0.090 0.000 1.088 212 E HN 0.443 nan 8.360 nan 0.000 0.397 213 P HA 0.135 nan 4.420 nan 0.000 0.268 213 P C 0.101 177.342 177.300 -0.100 0.000 1.208 213 P CA -0.016 62.913 63.100 -0.285 0.000 0.777 213 P CB 0.875 32.084 31.700 -0.819 0.000 0.875 214 G N 0.503 109.323 108.800 0.035 0.000 2.486 214 G HA2 0.123 4.073 3.960 -0.016 0.000 0.272 214 G HA3 0.123 4.073 3.960 -0.016 0.000 0.272 214 G C 1.113 175.999 174.900 -0.023 0.000 1.426 214 G CA 0.231 45.344 45.100 0.021 0.000 1.058 214 G HN 0.505 nan 8.290 nan 0.000 0.531 215 S N -2.104 113.593 115.700 -0.005 0.000 2.496 215 S HA 0.121 4.581 4.470 -0.016 0.000 0.224 215 S C 0.810 175.406 174.600 -0.007 0.000 0.996 215 S CA 0.766 58.956 58.200 -0.017 0.000 0.927 215 S CB 0.052 63.247 63.200 -0.008 0.000 0.774 215 S HN 0.406 nan 8.310 nan 0.000 0.524 216 T N 2.046 116.611 114.554 0.018 0.000 2.824 216 T HA 0.654 4.994 4.350 -0.016 0.000 0.282 216 T C -0.936 173.808 174.700 0.074 0.000 0.993 216 T CA -0.543 61.581 62.100 0.040 0.000 0.967 216 T CB 1.955 70.850 68.868 0.044 0.000 0.960 216 T HN 0.038 nan 8.240 nan 0.000 0.441 217 V N 3.384 123.349 119.914 0.085 0.000 2.555 217 V HA 0.521 4.631 4.120 -0.016 0.000 0.302 217 V C -0.266 175.903 176.094 0.125 0.000 1.038 217 V CA -0.787 61.598 62.300 0.141 0.000 0.887 217 V CB 2.030 33.920 31.823 0.112 0.000 0.991 217 V HN 0.701 nan 8.190 nan 0.000 0.434 218 V N 5.275 125.255 119.914 0.110 0.000 2.398 218 V HA 0.487 4.597 4.120 -0.016 0.000 0.286 218 V C -0.194 175.978 176.094 0.129 0.000 1.026 218 V CA -0.487 61.872 62.300 0.098 0.000 0.868 218 V CB 1.850 33.709 31.823 0.061 0.000 0.982 218 V HN 0.617 nan 8.190 nan 0.000 0.443 219 V N 5.651 125.671 119.914 0.177 0.000 2.459 219 V HA 0.485 4.595 4.120 -0.016 0.000 0.295 219 V C -0.183 176.004 176.094 0.155 0.000 1.029 219 V CA -0.639 61.809 62.300 0.248 0.000 0.874 219 V CB 1.980 34.006 31.823 0.338 0.000 0.985 219 V HN 0.607 nan 8.190 nan 0.000 0.438 220 V N 3.648 123.634 119.914 0.119 0.000 2.398 220 V HA 0.981 5.092 4.120 -0.016 0.000 0.286 220 V C 0.573 176.707 176.094 0.066 0.000 1.026 220 V CA 0.368 62.705 62.300 0.061 0.000 0.868 220 V CB 0.683 32.511 31.823 0.008 0.000 0.982 220 V HN 1.343 nan 8.190 nan 0.000 0.443 221 G N 3.248 112.085 108.800 0.060 0.000 2.406 221 G HA2 0.422 4.372 3.960 -0.016 0.000 0.680 221 G HA3 0.422 4.372 3.960 -0.016 0.000 0.680 221 G C 0.005 174.946 174.900 0.069 0.000 1.338 221 G CA -0.185 44.950 45.100 0.059 0.000 0.941 221 G HN 1.278 nan 8.290 nan 0.000 0.633 222 G N -0.853 107.980 108.800 0.055 0.000 4.385 222 G HA2 0.602 4.552 3.960 -0.016 0.000 0.283 222 G HA3 0.602 4.552 3.960 -0.016 0.000 0.283 222 G C 0.380 175.306 174.900 0.043 0.000 1.020 222 G CA 1.664 46.793 45.100 0.049 0.000 0.790 222 G HN 1.242 nan 8.290 nan 0.000 0.420 223 S N -0.656 115.072 115.700 0.048 0.000 2.702 223 S HA 0.424 4.884 4.470 -0.016 0.000 0.272 223 S C 1.615 176.241 174.600 0.043 0.000 1.068 223 S CA -0.378 57.848 58.200 0.043 0.000 0.964 223 S CB 0.941 64.166 63.200 0.041 0.000 1.307 223 S HN 0.088 nan 8.310 nan 0.000 0.567 224 K N 0.212 120.629 120.400 0.028 0.000 2.001 224 K HA -0.113 4.197 4.320 -0.016 0.000 0.214 224 K C 2.109 178.699 176.600 -0.016 0.000 1.050 224 K CA 2.223 58.500 56.287 -0.016 0.000 0.934 224 K CB -0.950 31.520 32.500 -0.050 0.000 0.718 224 K HN 0.519 nan 8.250 nan 0.000 0.443 225 T N 1.164 115.732 114.554 0.024 0.000 2.708 225 T HA -0.159 4.181 4.350 -0.016 0.000 0.266 225 T C 2.038 176.882 174.700 0.240 0.000 1.037 225 T CA 1.481 63.651 62.100 0.117 0.000 1.146 225 T CB -0.356 68.565 68.868 0.088 0.000 0.865 225 T HN 0.376 nan 8.240 nan 0.000 0.435 226 A N 0.864 123.804 122.820 0.200 0.000 1.883 226 A HA -0.084 4.226 4.320 -0.016 0.000 0.217 226 A C 2.598 180.283 177.584 0.168 0.000 1.186 226 A CA 1.626 53.806 52.037 0.239 0.000 0.624 226 A CB -1.052 18.050 19.000 0.170 0.000 0.822 226 A HN 0.362 nan 8.150 nan 0.000 0.444 227 V N -0.323 119.649 119.914 0.097 0.000 2.453 227 V HA -0.208 3.902 4.120 -0.016 0.000 0.247 227 V C 2.375 178.467 176.094 -0.003 0.000 1.048 227 V CA 2.116 64.447 62.300 0.050 0.000 1.049 227 V CB -0.775 31.075 31.823 0.044 0.000 0.672 227 V HN 0.636 nan 8.190 nan 0.000 0.457 228 E N -0.594 119.596 120.200 -0.016 0.000 2.023 228 E HA -0.249 4.091 4.350 -0.016 0.000 0.196 228 E C 2.133 178.599 176.600 -0.223 0.000 1.003 228 E CA 2.155 58.486 56.400 -0.116 0.000 0.809 228 E CB -0.318 29.226 29.700 -0.261 0.000 0.755 228 E HN 0.706 nan 8.360 nan 0.000 0.449 229 Y N 0.025 120.132 120.300 -0.322 0.000 2.242 229 Y HA -0.125 4.416 4.550 -0.016 0.000 0.291 229 Y C 2.480 177.907 175.900 -0.790 0.000 1.137 229 Y CA 0.850 58.530 58.100 -0.700 0.000 1.181 229 Y CB -0.435 37.396 38.460 -1.048 0.000 0.989 229 Y HN 0.134 nan 8.280 nan 0.000 0.527 230 G N -1.035 107.679 108.800 -0.143 0.000 2.418 230 G HA2 -0.247 3.703 3.960 -0.016 0.000 0.217 230 G HA3 -0.247 3.703 3.960 -0.016 0.000 0.217 230 G C 1.627 176.483 174.900 -0.073 0.000 1.158 230 G CA 1.225 46.340 45.100 0.025 0.000 0.771 230 G HN 0.447 nan 8.290 nan 0.000 0.545 231 C N -0.028 119.160 119.300 -0.185 0.000 2.425 231 C HA 0.032 4.482 4.460 -0.016 0.000 0.277 231 C C 2.413 177.220 174.990 -0.305 0.000 1.280 231 C CA 0.596 59.382 59.018 -0.387 0.000 1.744 231 C CB -1.199 26.122 27.740 -0.697 0.000 1.989 231 C HN 0.483 nan 8.230 nan 0.000 0.491 232 F N 1.634 121.328 119.950 -0.427 0.000 2.075 232 F HA -0.110 4.408 4.527 -0.016 0.000 0.297 232 F C 1.925 177.582 175.800 -0.238 0.000 1.113 232 F CA 1.610 59.381 58.000 -0.382 0.000 1.218 232 F CB -0.817 37.844 39.000 -0.566 0.000 0.984 232 F HN 0.154 nan 8.300 nan 0.000 0.472 233 F N 1.094 120.771 119.950 -0.456 0.000 2.091 233 F HA -0.232 4.285 4.527 -0.016 0.000 0.299 233 F C 2.493 178.100 175.800 -0.323 0.000 1.103 233 F CA 1.686 59.400 58.000 -0.478 0.000 1.228 233 F CB -1.946 36.964 39.000 -0.150 0.000 0.984 233 F HN 0.195 nan 8.300 nan 0.000 0.477 234 N N 0.377 119.089 118.700 0.020 0.000 2.104 234 N HA -0.177 4.553 4.740 -0.016 0.000 0.190 234 N C 1.792 177.310 175.510 0.014 0.000 1.024 234 N CA 1.517 54.594 53.050 0.046 0.000 0.853 234 N CB -0.301 38.264 38.487 0.130 0.000 1.008 234 N HN 0.172 nan 8.380 nan 0.000 0.424 235 A N -0.413 122.413 122.820 0.010 0.000 2.019 235 A HA -0.119 4.192 4.320 -0.016 0.000 0.219 235 A C 2.211 179.739 177.584 -0.094 0.000 1.164 235 A CA 1.914 53.965 52.037 0.025 0.000 0.644 235 A CB -1.417 17.643 19.000 0.099 0.000 0.805 235 A HN 0.637 nan 8.150 nan 0.000 0.449 236 T N -4.069 110.339 114.554 -0.243 0.000 3.098 236 T HA 0.309 4.650 4.350 -0.016 0.000 0.266 236 T C 1.359 175.978 174.700 -0.135 0.000 1.145 236 T CA 1.337 63.296 62.100 -0.235 0.000 1.092 236 T CB -0.220 68.416 68.868 -0.386 0.000 0.908 236 T HN 1.696 nan 8.240 nan 0.000 0.526 237 G N 0.765 109.507 108.800 -0.096 0.000 2.154 237 G HA2 -0.165 3.785 3.960 -0.016 0.000 0.186 237 G HA3 -0.165 3.785 3.960 -0.016 0.000 0.186 237 G C -0.020 174.846 174.900 -0.056 0.000 1.000 237 G CA -0.460 44.601 45.100 -0.064 0.000 0.664 237 G HN 0.661 nan 8.290 nan 0.000 0.513 238 R N 0.316 120.780 120.500 -0.060 0.000 2.407 238 R HA 0.510 4.840 4.340 -0.016 0.000 0.303 238 R C 0.756 177.055 176.300 -0.001 0.000 0.981 238 R CA -0.853 55.223 56.100 -0.040 0.000 0.905 238 R CB 1.013 31.273 30.300 -0.066 0.000 1.099 238 R HN 0.222 nan 8.270 nan 0.000 0.459 239 R N 1.990 122.493 120.500 0.005 0.000 2.473 239 R HA -0.010 4.320 4.340 -0.016 0.000 0.315 239 R C -0.968 175.360 176.300 0.048 0.000 0.972 239 R CA 0.802 56.916 56.100 0.023 0.000 1.047 239 R CB 0.290 30.600 30.300 0.018 0.000 0.932 239 R HN 0.504 nan 8.270 nan 0.000 0.411 240 T N 4.314 118.907 114.554 0.064 0.000 2.809 240 T HA 0.330 4.670 4.350 -0.016 0.000 0.284 240 T C -0.830 173.924 174.700 0.090 0.000 0.992 240 T CA -0.588 61.573 62.100 0.101 0.000 0.957 240 T CB 1.719 70.667 68.868 0.134 0.000 0.942 240 T HN 0.295 nan 8.240 nan 0.000 0.439 241 V N 4.964 124.935 119.914 0.094 0.000 2.409 241 V HA 0.476 4.587 4.120 -0.016 0.000 0.291 241 V C -0.186 175.964 176.094 0.093 0.000 1.020 241 V CA -0.778 61.569 62.300 0.077 0.000 0.848 241 V CB 1.485 33.343 31.823 0.059 0.000 0.990 241 V HN 0.873 nan 8.190 nan 0.000 0.430 242 M N 5.925 125.576 119.600 0.085 0.000 2.129 242 M HA 0.531 5.001 4.480 -0.016 0.000 0.348 242 M C -0.939 175.400 176.300 0.065 0.000 1.116 242 M CA -0.339 55.016 55.300 0.091 0.000 1.022 242 M CB 1.494 34.149 32.600 0.091 0.000 1.599 242 M HN 0.413 nan 8.290 nan 0.000 0.449 243 L N 4.660 125.920 121.223 0.063 0.000 2.259 243 L HA 0.477 4.807 4.340 -0.016 0.000 0.288 243 L C -0.719 176.174 176.870 0.038 0.000 1.051 243 L CA -0.773 54.092 54.840 0.042 0.000 0.824 243 L CB 0.706 42.786 42.059 0.035 0.000 1.206 243 L HN 0.413 nan 8.230 nan 0.000 0.429 244 V N 4.144 124.077 119.914 0.031 0.000 2.384 244 V HA 0.262 4.373 4.120 -0.016 0.000 0.287 244 V C 1.094 177.199 176.094 0.017 0.000 1.020 244 V CA -0.583 61.734 62.300 0.027 0.000 0.850 244 V CB 1.696 33.535 31.823 0.026 0.000 0.987 244 V HN 0.760 nan 8.190 nan 0.000 0.436 245 R N 2.956 123.465 120.500 0.015 0.000 2.083 245 R HA -0.138 4.192 4.340 -0.016 0.000 0.237 245 R C 1.706 178.010 176.300 0.007 0.000 1.137 245 R CA 2.484 58.589 56.100 0.009 0.000 0.951 245 R CB 0.066 30.371 30.300 0.007 0.000 0.851 245 R HN 0.935 nan 8.270 nan 0.000 0.434 246 T N -2.493 112.065 114.554 0.007 0.000 2.818 246 T HA 0.254 4.594 4.350 -0.016 0.000 0.177 246 T C 0.033 174.735 174.700 0.003 0.000 0.760 246 T CA -0.645 61.457 62.100 0.003 0.000 1.490 246 T CB 0.222 69.091 68.868 0.002 0.000 2.555 246 T HN -0.016 nan 8.240 nan 0.000 0.410 247 E N 2.197 122.397 120.200 0.001 0.000 2.288 247 E HA 0.491 4.832 4.350 -0.016 0.000 0.268 247 E C -2.816 173.784 176.600 -0.001 0.000 0.885 247 E CA -2.404 53.994 56.400 -0.003 0.000 0.767 247 E CB 2.231 31.924 29.700 -0.010 0.000 1.220 247 E HN 0.390 nan 8.360 nan 0.000 0.427 248 P HA 0.234 nan 4.420 nan 0.000 0.278 248 P C 0.237 177.532 177.300 -0.009 0.000 1.238 248 P CA -0.319 62.784 63.100 0.004 0.000 0.794 248 P CB 0.824 32.530 31.700 0.010 0.000 0.955 249 L N -0.004 121.215 121.223 -0.006 0.000 3.678 249 L HA -0.256 4.074 4.340 -0.016 0.000 0.425 249 L C 1.413 178.243 176.870 -0.065 0.000 1.240 249 L CA 0.444 55.267 54.840 -0.028 0.000 0.876 249 L CB -1.586 40.456 42.059 -0.028 0.000 1.766 249 L HN 0.507 nan 8.230 nan 0.000 0.917 250 K N -0.002 120.372 120.400 -0.044 0.000 2.280 250 K HA -0.082 4.228 4.320 -0.016 0.000 0.202 250 K C 1.881 178.432 176.600 -0.082 0.000 1.047 250 K CA 1.109 57.364 56.287 -0.053 0.000 0.942 250 K CB -0.021 32.465 32.500 -0.023 0.000 0.739 250 K HN 0.483 nan 8.250 nan 0.000 0.457 251 L N 1.009 122.184 121.223 -0.080 0.000 2.187 251 L HA -0.119 4.211 4.340 -0.016 0.000 0.213 251 L C 0.936 177.538 176.870 -0.446 0.000 1.100 251 L CA 0.740 55.511 54.840 -0.115 0.000 0.765 251 L CB -0.276 41.811 42.059 0.046 0.000 0.904 251 L HN 0.149 nan 8.230 nan 0.000 0.437 252 I N 0.453 120.727 120.570 -0.493 0.000 2.293 252 I HA -0.018 4.142 4.170 -0.016 0.000 0.299 252 I C 1.103 177.038 176.117 -0.304 0.000 1.153 252 I CA 0.085 61.018 61.300 -0.612 0.000 1.302 252 I CB 0.445 38.194 38.000 -0.418 0.000 1.460 252 I HN 0.107 nan 8.210 nan 0.000 0.552 253 K N 2.546 122.802 120.400 -0.240 0.000 2.155 253 K HA -0.100 4.210 4.320 -0.016 0.000 0.203 253 K C 0.483 177.002 176.600 -0.135 0.000 1.052 253 K CA 0.731 56.946 56.287 -0.121 0.000 0.948 253 K CB -0.077 32.400 32.500 -0.039 0.000 0.728 253 K HN 0.504 nan 8.250 nan 0.000 0.448 254 D N 0.810 121.082 120.400 -0.214 0.000 2.371 254 D HA 0.010 4.640 4.640 -0.016 0.000 0.256 254 D C 0.365 176.563 176.300 -0.170 0.000 1.193 254 D CA 0.213 54.045 54.000 -0.280 0.000 0.881 254 D CB 0.570 41.002 40.800 -0.613 0.000 1.143 254 D HN 0.063 nan 8.370 nan 0.000 0.473 255 N N 2.582 121.208 118.700 -0.122 0.000 2.188 255 N HA -0.134 4.597 4.740 -0.016 0.000 0.184 255 N C 1.054 176.496 175.510 -0.113 0.000 1.018 255 N CA 0.543 53.534 53.050 -0.099 0.000 0.858 255 N CB 0.198 38.642 38.487 -0.072 0.000 0.989 255 N HN 0.563 nan 8.380 nan 0.000 0.426 256 E N 0.268 120.398 120.200 -0.116 0.000 2.072 256 E HA -0.114 4.226 4.350 -0.016 0.000 0.191 256 E C 1.771 178.163 176.600 -0.347 0.000 0.985 256 E CA 1.150 57.430 56.400 -0.200 0.000 0.801 256 E CB -0.008 29.629 29.700 -0.105 0.000 0.750 256 E HN 0.345 nan 8.360 nan 0.000 0.452 257 T N 0.902 115.355 114.554 -0.167 0.000 2.674 257 T HA -0.185 4.155 4.350 -0.016 0.000 0.265 257 T C 1.870 176.525 174.700 -0.074 0.000 1.039 257 T CA 1.319 63.375 62.100 -0.074 0.000 1.150 257 T CB -0.220 68.712 68.868 0.107 0.000 0.864 257 T HN 0.129 nan 8.240 nan 0.000 0.427 258 R N 0.994 121.439 120.500 -0.092 0.000 2.103 258 R HA -0.125 4.206 4.340 -0.016 0.000 0.242 258 R C 2.571 178.827 176.300 -0.073 0.000 1.142 258 R CA 1.607 57.658 56.100 -0.081 0.000 0.960 258 R CB -0.504 29.735 30.300 -0.102 0.000 0.858 258 R HN 0.389 nan 8.270 nan 0.000 0.439 259 A N -0.124 122.635 122.820 -0.102 0.000 1.902 259 A HA -0.228 4.082 4.320 -0.016 0.000 0.217 259 A C 2.030 179.546 177.584 -0.113 0.000 1.181 259 A CA 1.427 53.401 52.037 -0.105 0.000 0.623 259 A CB -0.942 17.988 19.000 -0.117 0.000 0.818 259 A HN 0.628 nan 8.150 nan 0.000 0.443 260 Y N 0.565 120.694 120.300 -0.285 0.000 2.128 260 Y HA -0.220 4.320 4.550 -0.017 0.000 0.284 260 Y C 2.389 178.190 175.900 -0.166 0.000 1.154 260 Y CA 2.142 60.071 58.100 -0.285 0.000 1.149 260 Y CB -0.334 37.844 38.460 -0.470 0.000 0.976 260 Y HN 0.076 nan 8.280 nan 0.000 0.505 261 V N 0.426 120.344 119.914 0.006 0.000 2.261 261 V HA -0.333 3.777 4.120 -0.016 0.000 0.246 261 V C 2.450 178.527 176.094 -0.029 0.000 1.047 261 V CA 2.130 64.439 62.300 0.015 0.000 1.015 261 V CB -0.826 31.045 31.823 0.080 0.000 0.642 261 V HN 0.450 nan 8.190 nan 0.000 0.446 262 L N -0.189 121.011 121.223 -0.038 0.000 2.079 262 L HA -0.219 4.111 4.340 -0.016 0.000 0.210 262 L C 2.348 179.179 176.870 -0.065 0.000 1.081 262 L CA 1.614 56.434 54.840 -0.033 0.000 0.752 262 L CB -0.744 41.294 42.059 -0.037 0.000 0.896 262 L HN 0.350 nan 8.230 nan 0.000 0.433 263 D N -0.391 119.932 120.400 -0.128 0.000 2.117 263 D HA -0.126 4.505 4.640 -0.016 0.000 0.198 263 D C 2.388 178.590 176.300 -0.165 0.000 0.982 263 D CA 0.846 54.754 54.000 -0.153 0.000 0.828 263 D CB -0.082 40.596 40.800 -0.204 0.000 0.967 263 D HN 0.123 nan 8.370 nan 0.000 0.464 264 R N -0.004 120.355 120.500 -0.235 0.000 2.115 264 R HA 0.025 4.355 4.340 -0.016 0.000 0.230 264 R C 2.329 178.607 176.300 -0.037 0.000 1.111 264 R CA 0.508 56.514 56.100 -0.157 0.000 0.976 264 R CB -0.544 29.672 30.300 -0.141 0.000 0.870 264 R HN 0.352 nan 8.270 nan 0.000 0.445 265 M N 0.412 120.027 119.600 0.025 0.000 2.132 265 M HA -0.128 4.342 4.480 -0.016 0.000 0.263 265 M C 2.024 178.346 176.300 0.036 0.000 1.065 265 M CA 1.668 57.026 55.300 0.096 0.000 1.122 265 M CB -0.192 32.476 32.600 0.113 0.000 1.365 265 M HN -0.002 nan 8.290 nan 0.000 0.411 266 K N 0.046 120.442 120.400 -0.006 0.000 2.097 266 K HA -0.182 4.128 4.320 -0.016 0.000 0.205 266 K C 1.856 178.434 176.600 -0.038 0.000 1.050 266 K CA 1.205 57.481 56.287 -0.018 0.000 0.938 266 K CB -0.167 32.315 32.500 -0.031 0.000 0.718 266 K HN 0.356 nan 8.250 nan 0.000 0.442 267 E N 0.734 120.899 120.200 -0.059 0.000 2.153 267 E HA -0.204 4.136 4.350 -0.016 0.000 0.194 267 E C 1.556 178.105 176.600 -0.086 0.000 0.988 267 E CA 0.901 57.260 56.400 -0.068 0.000 0.811 267 E CB 0.260 29.923 29.700 -0.061 0.000 0.746 267 E HN 0.167 nan 8.360 nan 0.000 0.466 268 Q N -0.830 118.904 119.800 -0.109 0.000 2.472 268 Q HA 0.042 4.373 4.340 -0.016 0.000 0.208 268 Q C 1.195 177.154 176.000 -0.068 0.000 0.958 268 Q CA 0.986 56.697 55.803 -0.153 0.000 0.932 268 Q CB 1.028 29.572 28.738 -0.323 0.000 1.007 268 Q HN 0.502 nan 8.270 nan 0.000 0.508 269 G N 0.099 108.879 108.800 -0.033 0.000 2.179 269 G HA2 -0.236 3.714 3.960 -0.016 0.000 0.220 269 G HA3 -0.236 3.714 3.960 -0.016 0.000 0.220 269 G C 0.184 175.093 174.900 0.016 0.000 0.990 269 G CA 0.007 45.100 45.100 -0.013 0.000 0.646 269 G HN 0.235 nan 8.290 nan 0.000 0.517 270 M N 0.851 120.475 119.600 0.039 0.000 2.238 270 M HA 0.388 4.858 4.480 -0.016 0.000 0.347 270 M C 0.270 176.593 176.300 0.039 0.000 1.173 270 M CA 0.735 56.070 55.300 0.059 0.000 1.147 270 M CB 0.503 33.160 32.600 0.094 0.000 1.547 270 M HN 0.205 nan 8.290 nan 0.000 0.455 271 E N 3.318 123.544 120.200 0.043 0.000 2.129 271 E HA 0.490 4.830 4.350 -0.016 0.000 0.268 271 E C -1.216 175.406 176.600 0.038 0.000 0.900 271 E CA -0.285 56.134 56.400 0.031 0.000 0.755 271 E CB 1.587 31.303 29.700 0.028 0.000 1.117 271 E HN 0.506 nan 8.360 nan 0.000 0.410 272 I N 4.689 125.276 120.570 0.028 0.000 2.382 272 I HA 0.326 4.486 4.170 -0.016 0.000 0.285 272 I C -0.583 175.547 176.117 0.021 0.000 1.007 272 I CA -0.490 60.829 61.300 0.031 0.000 1.142 272 I CB 1.035 39.052 38.000 0.028 0.000 1.289 272 I HN 0.384 nan 8.210 nan 0.000 0.453 273 I N 5.484 126.069 120.570 0.025 0.000 2.328 273 I HA 0.284 4.445 4.170 -0.016 0.000 0.287 273 I C 0.272 176.398 176.117 0.016 0.000 1.012 273 I CA -0.086 61.225 61.300 0.018 0.000 1.195 273 I CB 1.199 39.210 38.000 0.019 0.000 1.350 273 I HN 0.489 nan 8.210 nan 0.000 0.464 274 S N 3.740 119.445 115.700 0.009 0.000 2.632 274 S HA 0.445 4.906 4.470 -0.016 0.000 0.267 274 S C 1.033 175.637 174.600 0.005 0.000 1.276 274 S CA 0.129 58.333 58.200 0.007 0.000 0.998 274 S CB 1.288 64.489 63.200 0.001 0.000 0.953 274 S HN 1.058 nan 8.310 nan 0.000 0.547 275 G N 1.296 110.099 108.800 0.005 0.000 2.305 275 G HA2 -0.217 3.733 3.960 -0.016 0.000 0.287 275 G HA3 -0.217 3.733 3.960 -0.016 0.000 0.287 275 G C 0.006 174.908 174.900 0.004 0.000 1.036 275 G CA 0.410 45.512 45.100 0.003 0.000 0.887 275 G HN 1.153 nan 8.290 nan 0.000 0.505 276 S N -1.212 114.492 115.700 0.007 0.000 2.526 276 S HA 0.778 5.239 4.470 -0.016 0.000 0.293 276 S C -0.664 173.940 174.600 0.007 0.000 1.092 276 S CA -0.692 57.512 58.200 0.007 0.000 0.980 276 S CB 2.303 65.509 63.200 0.011 0.000 1.048 276 S HN 0.383 nan 8.310 nan 0.000 0.483 277 N N 0.991 119.694 118.700 0.004 0.000 2.371 277 N HA 0.446 5.176 4.740 -0.016 0.000 0.291 277 N C -1.311 174.199 175.510 -0.000 0.000 1.053 277 N CA -0.717 52.333 53.050 0.001 0.000 0.870 277 N CB 2.019 40.505 38.487 -0.001 0.000 1.503 277 N HN 0.537 nan 8.380 nan 0.000 0.485 278 V N 1.441 121.353 119.914 -0.002 0.000 2.585 278 V HA 0.051 4.161 4.120 -0.016 0.000 0.296 278 V C 1.332 177.421 176.094 -0.008 0.000 1.035 278 V CA 0.605 62.903 62.300 -0.005 0.000 1.084 278 V CB 0.813 32.630 31.823 -0.009 0.000 0.953 278 V HN 0.992 nan 8.190 nan 0.000 0.483 279 T N 1.896 116.446 114.554 -0.007 0.000 3.000 279 T HA 0.242 4.582 4.350 -0.016 0.000 0.248 279 T C 0.615 175.308 174.700 -0.011 0.000 1.034 279 T CA -0.108 61.987 62.100 -0.009 0.000 1.060 279 T CB 0.375 69.239 68.868 -0.006 0.000 0.983 279 T HN 0.561 nan 8.240 nan 0.000 0.482 280 R N -0.030 120.464 120.500 -0.011 0.000 2.604 280 R HA 0.603 4.933 4.340 -0.016 0.000 0.270 280 R C -2.120 174.172 176.300 -0.014 0.000 1.052 280 R CA -0.843 55.249 56.100 -0.014 0.000 0.902 280 R CB 1.549 31.842 30.300 -0.011 0.000 1.233 280 R HN 0.217 nan 8.270 nan 0.000 0.455 281 I N 3.254 123.812 120.570 -0.020 0.000 2.328 281 I HA 0.227 4.387 4.170 -0.016 0.000 0.287 281 I C -0.009 176.097 176.117 -0.019 0.000 1.012 281 I CA -0.436 60.852 61.300 -0.021 0.000 1.195 281 I CB 1.679 39.659 38.000 -0.033 0.000 1.350 281 I HN 0.489 nan 8.210 nan 0.000 0.464 282 E N 6.412 126.604 120.200 -0.013 0.000 2.344 282 E HA 0.166 4.507 4.350 -0.016 0.000 0.270 282 E C -0.576 176.015 176.600 -0.015 0.000 1.021 282 E CA -0.125 56.267 56.400 -0.012 0.000 0.887 282 E CB 0.942 30.639 29.700 -0.007 0.000 0.997 282 E HN 0.507 nan 8.360 nan 0.000 0.429 283 E N 2.481 122.670 120.200 -0.019 0.000 2.202 283 E HA 0.092 4.432 4.350 -0.016 0.000 0.272 283 E C -0.699 175.889 176.600 -0.020 0.000 0.951 283 E CA -0.857 55.529 56.400 -0.023 0.000 0.813 283 E CB 1.137 30.820 29.700 -0.028 0.000 1.151 283 E HN 0.465 nan 8.360 nan 0.000 0.398 284 D N 0.731 121.118 120.400 -0.023 0.000 2.414 284 D HA 0.116 4.746 4.640 -0.016 0.000 0.251 284 D C 0.681 176.967 176.300 -0.022 0.000 1.252 284 D CA -0.473 53.515 54.000 -0.021 0.000 0.999 284 D CB 0.528 41.315 40.800 -0.023 0.000 1.093 284 D HN 0.380 nan 8.370 nan 0.000 0.515 285 A N -0.070 122.739 122.820 -0.019 0.000 2.121 285 A HA -0.156 4.154 4.320 -0.016 0.000 0.218 285 A C 1.454 179.026 177.584 -0.021 0.000 1.154 285 A CA 0.748 52.774 52.037 -0.017 0.000 0.679 285 A CB -0.716 18.276 19.000 -0.013 0.000 0.795 285 A HN 0.520 nan 8.150 nan 0.000 0.458 286 N N -0.536 118.148 118.700 -0.027 0.000 2.467 286 N HA 0.105 4.835 4.740 -0.016 0.000 0.184 286 N C 1.184 176.672 175.510 -0.038 0.000 1.106 286 N CA 1.068 54.099 53.050 -0.032 0.000 0.892 286 N CB 0.111 38.574 38.487 -0.040 0.000 0.969 286 N HN 0.644 nan 8.380 nan 0.000 0.454 287 G N 0.768 109.545 108.800 -0.038 0.000 2.141 287 G HA2 -0.288 3.662 3.960 -0.016 0.000 0.242 287 G HA3 -0.288 3.662 3.960 -0.016 0.000 0.242 287 G C 0.090 174.957 174.900 -0.055 0.000 0.982 287 G CA -0.064 45.012 45.100 -0.041 0.000 0.662 287 G HN 0.451 nan 8.290 nan 0.000 0.527 288 R N 0.353 120.816 120.500 -0.063 0.000 2.532 288 R HA 0.591 4.921 4.340 -0.016 0.000 0.295 288 R C 0.788 177.060 176.300 -0.048 0.000 0.968 288 R CA -0.603 55.451 56.100 -0.077 0.000 0.916 288 R CB 1.188 31.410 30.300 -0.129 0.000 1.124 288 R HN 0.128 nan 8.270 nan 0.000 0.463 289 V N 4.558 124.452 119.914 -0.033 0.000 2.726 289 V HA -0.192 3.918 4.120 -0.016 0.000 0.304 289 V C 1.262 177.358 176.094 0.005 0.000 1.115 289 V CA 1.010 63.305 62.300 -0.009 0.000 1.264 289 V CB 0.689 32.521 31.823 0.015 0.000 0.867 289 V HN 0.954 nan 8.190 nan 0.000 0.498 290 Q N 3.463 123.266 119.800 0.004 0.000 2.245 290 Q HA 0.619 4.949 4.340 -0.016 0.000 0.250 290 Q C 0.273 176.284 176.000 0.018 0.000 0.830 290 Q CA 0.461 56.271 55.803 0.012 0.000 0.950 290 Q CB 1.147 29.885 28.738 0.001 0.000 1.124 290 Q HN 0.858 nan 8.270 nan 0.000 0.502 291 A N 0.343 123.171 122.820 0.014 0.000 2.608 291 A HA 0.630 4.940 4.320 -0.016 0.000 0.292 291 A C -1.574 176.016 177.584 0.010 0.000 1.066 291 A CA -0.586 51.460 52.037 0.015 0.000 0.676 291 A CB 1.940 20.946 19.000 0.010 0.000 1.277 291 A HN 0.047 nan 8.150 nan 0.000 0.413 292 V N 0.958 120.879 119.914 0.012 0.000 2.495 292 V HA 0.593 4.703 4.120 -0.016 0.000 0.298 292 V C -0.399 175.699 176.094 0.006 0.000 1.031 292 V CA -0.577 61.728 62.300 0.007 0.000 0.871 292 V CB 1.560 33.390 31.823 0.011 0.000 0.988 292 V HN 0.737 nan 8.190 nan 0.000 0.432 293 V N 3.617 123.531 119.914 0.001 0.000 2.513 293 V HA 0.936 5.046 4.120 -0.016 0.000 0.299 293 V C 0.196 176.291 176.094 0.001 0.000 1.035 293 V CA -0.242 62.059 62.300 0.001 0.000 0.889 293 V CB 1.615 33.437 31.823 -0.001 0.000 0.988 293 V HN 1.081 nan 8.190 nan 0.000 0.440 294 A N 4.782 127.604 122.820 0.003 0.000 2.549 294 A HA 0.859 5.169 4.320 -0.016 0.000 0.297 294 A C -1.070 176.516 177.584 0.002 0.000 1.061 294 A CA -0.680 51.359 52.037 0.003 0.000 0.690 294 A CB 1.772 20.776 19.000 0.007 0.000 1.287 294 A HN 0.751 nan 8.150 nan 0.000 0.402 295 M N 2.195 121.796 119.600 0.001 0.000 2.233 295 M HA 0.613 5.083 4.480 -0.016 0.000 0.355 295 M C 0.367 176.668 176.300 0.002 0.000 1.191 295 M CA 0.164 55.465 55.300 0.001 0.000 1.101 295 M CB 0.780 33.380 32.600 -0.001 0.000 1.592 295 M HN 1.103 nan 8.290 nan 0.000 0.461 296 T N 2.014 116.569 114.554 0.002 0.000 2.831 296 T HA 0.725 5.065 4.350 -0.016 0.000 0.287 296 T C -2.440 172.260 174.700 0.001 0.000 1.070 296 T CA -1.440 60.661 62.100 0.003 0.000 1.010 296 T CB 1.220 70.090 68.868 0.004 0.000 1.264 296 T HN 0.503 nan 8.240 nan 0.000 0.532 297 P HA 0.179 nan 4.420 nan 0.000 0.234 297 P C 0.208 177.507 177.300 -0.002 0.000 1.167 297 P CA 0.625 63.724 63.100 -0.001 0.000 0.763 297 P CB -0.202 31.497 31.700 -0.002 0.000 0.835 298 N N -0.650 118.050 118.700 -0.001 0.000 2.328 298 N HA 0.379 5.109 4.740 -0.016 0.000 0.247 298 N C 0.401 175.910 175.510 -0.001 0.000 1.165 298 N CA 0.187 53.237 53.050 -0.001 0.000 0.873 298 N CB 0.618 39.105 38.487 -0.001 0.000 1.125 298 N HN 0.018 nan 8.380 nan 0.000 0.513 299 G N 0.891 109.691 108.800 -0.001 0.000 2.660 299 G HA2 -0.239 3.711 3.960 -0.016 0.000 0.247 299 G HA3 -0.239 3.711 3.960 -0.016 0.000 0.247 299 G C -0.838 174.062 174.900 0.000 0.000 1.328 299 G CA -0.888 44.211 45.100 -0.001 0.000 0.884 299 G HN 0.314 nan 8.290 nan 0.000 0.531 300 E N -0.061 120.139 120.200 0.000 0.000 2.344 300 E HA 0.473 4.814 4.350 -0.016 0.000 0.270 300 E C 0.884 177.485 176.600 0.002 0.000 1.021 300 E CA -0.089 56.312 56.400 0.001 0.000 0.887 300 E CB 0.275 29.975 29.700 0.000 0.000 0.997 300 E HN 0.766 nan 8.360 nan 0.000 0.429 301 M N 3.499 123.101 119.600 0.004 0.000 2.602 301 M HA 0.528 4.998 4.480 -0.016 0.000 0.312 301 M C -1.026 175.278 176.300 0.006 0.000 1.181 301 M CA -0.938 54.366 55.300 0.005 0.000 0.910 301 M CB 2.207 34.812 32.600 0.007 0.000 1.723 301 M HN 0.335 nan 8.290 nan 0.000 0.459 302 R N 2.751 123.255 120.500 0.007 0.000 2.480 302 R HA 0.722 5.052 4.340 -0.016 0.000 0.306 302 R C -2.081 174.226 176.300 0.012 0.000 0.958 302 R CA -0.484 55.621 56.100 0.008 0.000 0.861 302 R CB 1.494 31.798 30.300 0.006 0.000 1.171 302 R HN 0.930 nan 8.270 nan 0.000 0.445 303 I N 3.457 124.036 120.570 0.016 0.000 2.382 303 I HA 0.217 4.377 4.170 -0.016 0.000 0.286 303 I C -0.113 176.019 176.117 0.024 0.000 1.002 303 I CA -0.532 60.781 61.300 0.021 0.000 1.135 303 I CB 1.977 39.993 38.000 0.028 0.000 1.288 303 I HN 0.449 nan 8.210 nan 0.000 0.448 304 E N 4.389 124.603 120.200 0.024 0.000 2.290 304 E HA 0.376 4.716 4.350 -0.016 0.000 0.277 304 E C -0.262 176.362 176.600 0.040 0.000 1.035 304 E CA 0.072 56.488 56.400 0.027 0.000 0.873 304 E CB 1.358 31.071 29.700 0.021 0.000 1.029 304 E HN 0.519 nan 8.360 nan 0.000 0.419 305 T N 1.281 115.865 114.554 0.050 0.000 2.893 305 T HA 0.108 4.449 4.350 -0.016 0.000 0.337 305 T C -1.477 173.282 174.700 0.098 0.000 1.587 305 T CA -0.808 61.340 62.100 0.079 0.000 1.066 305 T CB 1.059 69.981 68.868 0.089 0.000 1.414 305 T HN 0.530 nan 8.240 nan 0.000 0.488 306 D N 1.558 122.051 120.400 0.155 0.000 2.538 306 D HA 0.288 4.918 4.640 -0.016 0.000 0.231 306 D C -0.310 176.226 176.300 0.393 0.000 1.229 306 D CA -0.183 53.933 54.000 0.194 0.000 0.828 306 D CB -0.134 40.753 40.800 0.146 0.000 1.035 306 D HN 0.257 nan 8.370 nan 0.000 0.495 307 F N 0.679 120.721 119.950 0.153 0.000 2.689 307 F HA 0.457 4.974 4.527 -0.016 0.000 0.332 307 F C -2.029 173.837 175.800 0.110 0.000 1.209 307 F CA -0.841 57.270 58.000 0.185 0.000 1.028 307 F CB 1.579 40.612 39.000 0.054 0.000 1.291 307 F HN -0.214 nan 8.300 nan 0.000 0.500 308 V N 6.779 126.508 119.914 -0.308 0.000 2.540 308 V HA 0.473 4.583 4.120 -0.016 0.000 0.302 308 V C -1.248 174.666 176.094 -0.299 0.000 1.035 308 V CA -0.851 61.321 62.300 -0.213 0.000 0.873 308 V CB 1.925 33.692 31.823 -0.093 0.000 0.992 308 V HN 0.615 nan 8.190 nan 0.000 0.428 309 F N 5.595 125.369 119.950 -0.295 0.000 2.477 309 F HA 0.660 5.178 4.527 -0.016 0.000 0.335 309 F C -0.618 175.170 175.800 -0.019 0.000 1.130 309 F CA -0.673 57.241 58.000 -0.144 0.000 0.948 309 F CB 1.240 40.262 39.000 0.036 0.000 1.154 309 F HN 0.322 nan 8.300 nan 0.000 0.439 310 L N 6.278 127.110 121.223 -0.652 0.000 2.260 310 L HA 0.468 4.799 4.340 -0.016 0.000 0.289 310 L C 0.652 177.166 176.870 -0.593 0.000 1.057 310 L CA -0.560 54.016 54.840 -0.440 0.000 0.811 310 L CB 1.082 42.955 42.059 -0.310 0.000 1.184 310 L HN 0.918 nan 8.230 nan 0.000 0.429 311 G N 5.100 113.791 108.800 -0.181 0.000 4.928 311 G HA2 0.511 4.462 3.960 -0.016 0.000 0.321 311 G HA3 0.511 4.462 3.960 -0.016 0.000 0.321 311 G C -0.019 174.880 174.900 -0.002 0.000 1.455 311 G CA -0.293 44.794 45.100 -0.022 0.000 1.081 311 G HN 0.365 nan 8.290 nan 0.000 0.569 312 L N 0.114 121.311 121.223 -0.044 0.000 2.770 312 L HA 0.710 5.040 4.340 -0.016 0.000 0.229 312 L C 1.524 178.393 176.870 -0.002 0.000 1.173 312 L CA -1.023 53.806 54.840 -0.018 0.000 0.871 312 L CB 0.252 42.291 42.059 -0.033 0.000 1.682 312 L HN 0.302 nan 8.230 nan 0.000 0.523 313 G N -0.736 108.066 108.800 0.004 0.000 2.588 313 G HA2 0.319 4.269 3.960 -0.016 0.000 0.278 313 G HA3 0.319 4.269 3.960 -0.016 0.000 0.278 313 G C -0.969 173.943 174.900 0.021 0.000 1.307 313 G CA -0.101 45.006 45.100 0.012 0.000 1.016 313 G HN 0.483 nan 8.290 nan 0.000 0.503 314 E N -0.869 119.347 120.200 0.027 0.000 2.202 314 E HA 0.397 4.737 4.350 -0.016 0.000 0.272 314 E C -0.608 176.011 176.600 0.032 0.000 0.951 314 E CA -0.517 55.911 56.400 0.047 0.000 0.813 314 E CB 1.307 31.039 29.700 0.054 0.000 1.151 314 E HN 0.181 nan 8.360 nan 0.000 0.398 315 Q N 3.514 123.333 119.800 0.033 0.000 2.347 315 Q HA 0.394 4.724 4.340 -0.016 0.000 0.262 315 Q C -2.283 173.729 176.000 0.020 0.000 0.980 315 Q CA -2.579 53.236 55.803 0.019 0.000 0.867 315 Q CB 1.011 29.756 28.738 0.011 0.000 1.242 315 Q HN 0.316 nan 8.270 nan 0.000 0.453 316 P HA -0.052 nan 4.420 nan 0.000 0.263 316 P C -0.245 177.060 177.300 0.009 0.000 1.175 316 P CA 0.341 63.450 63.100 0.014 0.000 0.761 316 P CB 0.481 32.187 31.700 0.010 0.000 0.794 317 R N 1.923 122.427 120.500 0.008 0.000 4.138 317 R HA 0.093 4.424 4.340 -0.016 0.000 0.206 317 R C 0.843 177.139 176.300 -0.007 0.000 1.667 317 R CA 0.139 56.237 56.100 -0.003 0.000 1.481 317 R CB -0.455 29.838 30.300 -0.012 0.000 1.388 317 R HN 0.536 nan 8.270 nan 0.000 0.776 318 S N -0.937 114.759 115.700 -0.005 0.000 2.502 318 S HA 0.068 4.528 4.470 -0.016 0.000 0.215 318 S C 1.930 176.525 174.600 -0.010 0.000 1.009 318 S CA 0.170 58.366 58.200 -0.006 0.000 0.908 318 S CB 0.560 63.758 63.200 -0.004 0.000 0.801 318 S HN 0.421 nan 8.310 nan 0.000 0.505 319 A N 2.553 125.366 122.820 -0.011 0.000 1.851 319 A HA -0.153 4.157 4.320 -0.016 0.000 0.216 319 A C 2.150 179.727 177.584 -0.012 0.000 1.195 319 A CA 1.859 53.889 52.037 -0.011 0.000 0.622 319 A CB -1.119 17.874 19.000 -0.012 0.000 0.831 319 A HN 0.632 nan 8.150 nan 0.000 0.444 320 E N -0.337 119.854 120.200 -0.015 0.000 2.038 320 E HA -0.188 4.152 4.350 -0.016 0.000 0.195 320 E C 1.977 178.568 176.600 -0.014 0.000 1.000 320 E CA 1.408 57.799 56.400 -0.015 0.000 0.803 320 E CB -0.275 29.414 29.700 -0.019 0.000 0.750 320 E HN 0.584 nan 8.360 nan 0.000 0.448 321 L N 0.283 121.497 121.223 -0.015 0.000 2.046 321 L HA -0.193 4.137 4.340 -0.016 0.000 0.208 321 L C 2.643 179.504 176.870 -0.015 0.000 1.077 321 L CA 1.149 55.980 54.840 -0.015 0.000 0.747 321 L CB -0.491 41.559 42.059 -0.015 0.000 0.896 321 L HN 0.249 nan 8.230 nan 0.000 0.432 322 A N -0.068 122.744 122.820 -0.013 0.000 1.933 322 A HA -0.263 4.047 4.320 -0.016 0.000 0.218 322 A C 2.403 179.980 177.584 -0.012 0.000 1.175 322 A CA 2.014 54.044 52.037 -0.013 0.000 0.628 322 A CB -0.455 18.539 19.000 -0.011 0.000 0.814 322 A HN 0.351 nan 8.150 nan 0.000 0.444 323 K N -0.377 120.017 120.400 -0.011 0.000 2.057 323 K HA -0.084 4.226 4.320 -0.016 0.000 0.207 323 K C 1.810 178.405 176.600 -0.008 0.000 1.049 323 K CA 1.625 57.907 56.287 -0.009 0.000 0.931 323 K CB -0.287 32.208 32.500 -0.008 0.000 0.714 323 K HN 0.507 nan 8.250 nan 0.000 0.440 324 I N 0.672 121.237 120.570 -0.009 0.000 2.233 324 I HA -0.246 3.914 4.170 -0.016 0.000 0.243 324 I C 1.964 178.075 176.117 -0.010 0.000 1.093 324 I CA 1.094 62.389 61.300 -0.008 0.000 1.380 324 I CB 0.017 38.012 38.000 -0.008 0.000 1.067 324 I HN 0.155 nan 8.210 nan 0.000 0.413 325 L N -0.230 120.984 121.223 -0.015 0.000 2.513 325 L HA 0.275 4.605 4.340 -0.016 0.000 0.222 325 L C 1.271 178.129 176.870 -0.020 0.000 1.096 325 L CA 0.469 55.296 54.840 -0.021 0.000 0.857 325 L CB -0.038 42.002 42.059 -0.031 0.000 1.026 325 L HN 0.448 nan 8.230 nan 0.000 0.469 326 G N 1.348 110.138 108.800 -0.017 0.000 2.204 326 G HA2 -0.246 3.704 3.960 -0.016 0.000 0.244 326 G HA3 -0.246 3.704 3.960 -0.016 0.000 0.244 326 G C -0.041 174.848 174.900 -0.018 0.000 1.062 326 G CA -0.355 44.736 45.100 -0.015 0.000 0.798 326 G HN 0.170 nan 8.290 nan 0.000 0.496 327 L N 0.655 121.866 121.223 -0.020 0.000 2.367 327 L HA 0.310 4.640 4.340 -0.016 0.000 0.275 327 L C 0.317 177.177 176.870 -0.017 0.000 1.129 327 L CA -0.822 54.005 54.840 -0.022 0.000 0.839 327 L CB 0.470 42.517 42.059 -0.021 0.000 1.133 327 L HN 0.053 nan 8.230 nan 0.000 0.453 328 D N 4.040 124.429 120.400 -0.017 0.000 2.425 328 D HA 0.318 4.948 4.640 -0.016 0.000 0.247 328 D C -0.151 176.142 176.300 -0.011 0.000 1.147 328 D CA 0.362 54.354 54.000 -0.013 0.000 0.879 328 D CB 0.955 41.747 40.800 -0.014 0.000 1.179 328 D HN 0.246 nan 8.370 nan 0.000 0.456 329 L N 1.163 122.381 121.223 -0.009 0.000 2.333 329 L HA 0.586 4.916 4.340 -0.016 0.000 0.269 329 L C 1.162 178.029 176.870 -0.006 0.000 1.010 329 L CA -1.065 53.771 54.840 -0.007 0.000 0.818 329 L CB 1.915 43.970 42.059 -0.006 0.000 1.306 329 L HN 0.306 nan 8.230 nan 0.000 0.430 330 G N 0.430 109.227 108.800 -0.004 0.000 2.557 330 G HA2 0.370 4.320 3.960 -0.016 0.000 0.292 330 G HA3 0.370 4.320 3.960 -0.016 0.000 0.292 330 G C -2.019 172.879 174.900 -0.003 0.000 1.237 330 G CA -0.999 44.099 45.100 -0.004 0.000 0.978 330 G HN 0.434 nan 8.290 nan 0.000 0.498 331 P HA -0.043 nan 4.420 nan 0.000 0.217 331 P C 1.079 178.378 177.300 -0.001 0.000 1.148 331 P CA 1.327 64.425 63.100 -0.002 0.000 0.828 331 P CB 0.195 31.894 31.700 -0.001 0.000 0.783 332 K N -1.564 118.836 120.400 0.000 0.000 2.493 332 K HA 0.367 4.677 4.320 -0.016 0.000 0.207 332 K C 0.961 177.561 176.600 0.001 0.000 1.033 332 K CA 0.474 56.762 56.287 0.001 0.000 1.161 332 K CB -0.182 32.320 32.500 0.003 0.000 0.873 332 K HN 0.072 nan 8.250 nan 0.000 0.491 333 G N 2.578 111.378 108.800 -0.001 0.000 2.162 333 G HA2 -0.298 3.652 3.960 -0.016 0.000 0.260 333 G HA3 -0.298 3.652 3.960 -0.016 0.000 0.260 333 G C -0.034 174.866 174.900 0.000 0.000 0.976 333 G CA 0.349 45.448 45.100 -0.001 0.000 0.655 333 G HN 0.521 nan 8.290 nan 0.000 0.533 334 E N 0.874 121.075 120.200 0.002 0.000 2.392 334 E HA 0.328 4.669 4.350 -0.016 0.000 0.264 334 E C 0.246 176.847 176.600 0.002 0.000 1.024 334 E CA -0.344 56.058 56.400 0.003 0.000 0.903 334 E CB 1.523 31.225 29.700 0.004 0.000 0.963 334 E HN 0.306 nan 8.360 nan 0.000 0.432 335 V N 4.425 124.341 119.914 0.004 0.000 2.508 335 V HA 0.031 4.142 4.120 -0.016 0.000 0.281 335 V C 0.800 176.895 176.094 0.001 0.000 1.041 335 V CA -0.298 62.003 62.300 0.001 0.000 1.016 335 V CB 0.313 32.139 31.823 0.004 0.000 0.984 335 V HN 0.537 nan 8.190 nan 0.000 0.478 336 L N 6.591 127.811 121.223 -0.005 0.000 2.410 336 L HA 0.386 4.717 4.340 -0.016 0.000 0.273 336 L C 0.018 176.884 176.870 -0.008 0.000 1.144 336 L CA 0.074 54.910 54.840 -0.007 0.000 0.863 336 L CB 0.957 43.010 42.059 -0.010 0.000 1.140 336 L HN 0.644 nan 8.230 nan 0.000 0.463 337 V N 0.104 120.016 119.914 -0.004 0.000 3.001 337 V HA 0.593 4.703 4.120 -0.016 0.000 0.314 337 V C -0.305 175.783 176.094 -0.010 0.000 1.099 337 V CA -1.119 61.180 62.300 -0.001 0.000 0.989 337 V CB 1.855 33.694 31.823 0.028 0.000 1.040 337 V HN 0.820 nan 8.190 nan 0.000 0.434 338 N N 1.466 120.164 118.700 -0.003 0.000 2.374 338 N HA 0.183 4.913 4.740 -0.016 0.000 0.284 338 N C 0.770 176.228 175.510 -0.086 0.000 1.280 338 N CA 0.070 53.105 53.050 -0.024 0.000 0.963 338 N CB -0.034 38.475 38.487 0.036 0.000 1.141 338 N HN 0.883 nan 8.380 nan 0.000 0.565 339 E N -1.596 118.449 120.200 -0.259 0.000 2.482 339 E HA -0.128 4.213 4.350 -0.016 0.000 0.196 339 E C 0.024 176.358 176.600 -0.443 0.000 1.047 339 E CA 0.697 56.864 56.400 -0.388 0.000 0.869 339 E CB -0.534 28.882 29.700 -0.472 0.000 0.836 339 E HN 0.675 nan 8.360 nan 0.000 0.520 340 Y N 0.629 120.981 120.300 0.087 0.000 2.493 340 Y HA 0.228 4.768 4.550 -0.017 0.000 0.275 340 Y C 0.523 176.572 175.900 0.249 0.000 1.183 340 Y CA -0.503 57.695 58.100 0.163 0.000 1.258 340 Y CB 0.457 39.015 38.460 0.163 0.000 1.108 340 Y HN -0.122 nan 8.280 nan 0.000 0.521 341 L N -0.859 120.511 121.223 0.245 0.000 4.759 341 L HA -0.321 4.009 4.340 -0.016 0.000 0.419 341 L C -0.186 176.802 176.870 0.197 0.000 1.093 341 L CA 0.764 55.759 54.840 0.258 0.000 1.037 341 L CB -2.501 39.758 42.059 0.333 0.000 2.095 341 L HN 0.454 nan 8.230 nan 0.000 0.739 342 Q N 0.523 120.336 119.800 0.022 0.000 2.286 342 Q HA 0.441 4.771 4.340 -0.016 0.000 0.257 342 Q C 1.173 177.088 176.000 -0.143 0.000 0.941 342 Q CA 0.410 56.035 55.803 -0.297 0.000 0.912 342 Q CB 1.316 29.872 28.738 -0.305 0.000 1.192 342 Q HN 0.442 nan 8.270 nan 0.000 0.410 343 T N -1.701 112.755 114.554 -0.163 0.000 2.732 343 T HA 0.041 4.381 4.350 -0.016 0.000 0.287 343 T C 1.433 176.081 174.700 -0.086 0.000 0.993 343 T CA -0.160 61.888 62.100 -0.088 0.000 0.966 343 T CB 0.780 69.605 68.868 -0.072 0.000 1.047 343 T HN 0.652 nan 8.240 nan 0.000 0.527 344 S N -0.889 114.778 115.700 -0.055 0.000 2.469 344 S HA 0.004 4.464 4.470 -0.016 0.000 0.238 344 S C 0.681 175.248 174.600 -0.055 0.000 0.998 344 S CA 0.015 58.187 58.200 -0.046 0.000 0.957 344 S CB -0.670 62.511 63.200 -0.030 0.000 0.764 344 S HN 0.593 nan 8.310 nan 0.000 0.514 345 V N 3.711 123.582 119.914 -0.071 0.000 2.407 345 V HA 0.383 4.493 4.120 -0.016 0.000 0.278 345 V C -2.429 173.605 176.094 -0.101 0.000 1.037 345 V CA -2.331 59.925 62.300 -0.072 0.000 0.900 345 V CB 0.972 32.755 31.823 -0.067 0.000 0.983 345 V HN 0.126 nan 8.190 nan 0.000 0.459 346 P HA 0.048 nan 4.420 nan 0.000 0.260 346 P C 0.439 177.673 177.300 -0.110 0.000 1.172 346 P CA 0.605 63.660 63.100 -0.076 0.000 0.760 346 P CB 0.064 31.753 31.700 -0.018 0.000 0.773 347 N N -0.238 118.388 118.700 -0.123 0.000 2.850 347 N HA -0.122 4.608 4.740 -0.016 0.000 0.249 347 N C -0.881 174.578 175.510 -0.086 0.000 1.060 347 N CA 0.663 53.671 53.050 -0.071 0.000 0.825 347 N CB -1.297 37.166 38.487 -0.040 0.000 1.132 347 N HN 0.188 nan 8.380 nan 0.000 0.564 348 V N 1.721 121.534 119.914 -0.169 0.000 2.443 348 V HA 0.446 4.557 4.120 -0.016 0.000 0.293 348 V C -0.263 175.739 176.094 -0.152 0.000 1.021 348 V CA -0.605 61.639 62.300 -0.094 0.000 0.848 348 V CB 1.256 33.019 31.823 -0.101 0.000 0.998 348 V HN 0.044 nan 8.190 nan 0.000 0.424 349 Y N 2.359 122.618 120.300 -0.068 0.000 2.534 349 Y HA 0.843 5.383 4.550 -0.016 0.000 0.329 349 Y C 0.465 176.345 175.900 -0.034 0.000 1.154 349 Y CA -0.694 57.385 58.100 -0.035 0.000 1.192 349 Y CB 1.956 40.394 38.460 -0.037 0.000 1.275 349 Y HN 0.694 nan 8.280 nan 0.000 0.491 350 A N 1.077 123.986 122.820 0.149 0.000 2.475 350 A HA 0.897 5.207 4.320 -0.016 0.000 0.301 350 A C -1.251 176.399 177.584 0.110 0.000 1.059 350 A CA -0.544 51.549 52.037 0.093 0.000 0.710 350 A CB 1.207 20.237 19.000 0.049 0.000 1.288 350 A HN 0.919 nan 8.150 nan 0.000 0.408 351 V N -1.403 118.568 119.914 0.094 0.000 3.202 351 V HA 0.994 5.105 4.120 -0.016 0.000 0.306 351 V C 0.582 176.718 176.094 0.070 0.000 1.283 351 V CA 0.054 62.413 62.300 0.098 0.000 1.065 351 V CB 0.755 32.650 31.823 0.121 0.000 1.079 351 V HN 2.901 nan 8.190 nan 0.000 0.448 352 G N 1.050 109.880 108.800 0.051 0.000 2.569 352 G HA2 -0.222 3.728 3.960 -0.016 0.000 0.259 352 G HA3 -0.222 3.728 3.960 -0.016 0.000 0.259 352 G C 0.114 175.018 174.900 0.007 0.000 1.263 352 G CA 0.824 45.935 45.100 0.019 0.000 0.928 352 G HN 1.107 nan 8.290 nan 0.000 0.572 353 D N -0.172 120.232 120.400 0.006 0.000 2.264 353 D HA 0.000 4.631 4.640 -0.016 0.000 0.208 353 D C 2.495 178.805 176.300 0.015 0.000 0.966 353 D CA 1.040 55.042 54.000 0.005 0.000 0.864 353 D CB -0.123 40.688 40.800 0.018 0.000 0.933 353 D HN 0.362 nan 8.370 nan 0.000 0.499 354 L N 1.091 122.329 121.223 0.025 0.000 2.189 354 L HA -0.117 4.213 4.340 -0.016 0.000 0.214 354 L C 1.796 178.677 176.870 0.019 0.000 1.097 354 L CA 1.332 56.185 54.840 0.023 0.000 0.764 354 L CB -0.372 41.704 42.059 0.028 0.000 0.900 354 L HN 0.168 nan 8.230 nan 0.000 0.436 355 I N -3.581 117.002 120.570 0.022 0.000 3.875 355 I HA 0.503 4.664 4.170 -0.016 0.000 0.329 355 I C 1.011 177.133 176.117 0.008 0.000 1.295 355 I CA 0.181 61.493 61.300 0.019 0.000 1.129 355 I CB -0.754 37.266 38.000 0.032 0.000 1.008 355 I HN 0.242 nan 8.210 nan 0.000 0.413 356 G N 0.969 109.771 108.800 0.004 0.000 2.548 356 G HA2 -0.080 3.870 3.960 -0.016 0.000 0.208 356 G HA3 -0.080 3.870 3.960 -0.016 0.000 0.208 356 G C 0.063 174.957 174.900 -0.009 0.000 1.308 356 G CA -0.559 44.541 45.100 0.001 0.000 0.924 356 G HN 0.725 nan 8.290 nan 0.000 0.540 357 G N 0.698 109.497 108.800 -0.003 0.000 2.569 357 G HA2 0.633 4.583 3.960 -0.016 0.000 0.249 357 G HA3 0.633 4.583 3.960 -0.016 0.000 0.249 357 G C -1.589 173.306 174.900 -0.009 0.000 1.216 357 G CA 0.137 45.234 45.100 -0.004 0.000 0.845 357 G HN 0.747 nan 8.290 nan 0.000 0.568 358 P HA 0.167 nan 4.420 nan 0.000 0.276 358 P C -0.348 176.860 177.300 -0.153 0.000 1.235 358 P CA -0.040 63.026 63.100 -0.058 0.000 0.772 358 P CB 0.897 32.534 31.700 -0.106 0.000 0.871 359 M N 3.185 122.724 119.600 -0.101 0.000 2.664 359 M HA 0.191 4.662 4.480 -0.016 0.000 0.332 359 M C 0.242 176.449 176.300 -0.155 0.000 1.354 359 M CA 0.317 55.549 55.300 -0.114 0.000 1.399 359 M CB 0.153 32.723 32.600 -0.049 0.000 1.224 359 M HN 0.232 nan 8.290 nan 0.000 0.479 360 E N 1.559 121.576 120.200 -0.305 0.000 2.393 360 E HA 0.366 4.706 4.350 -0.016 0.000 0.273 360 E C 0.407 176.791 176.600 -0.359 0.000 0.918 360 E CA -0.652 55.550 56.400 -0.329 0.000 0.773 360 E CB 1.717 31.096 29.700 -0.534 0.000 1.275 360 E HN 0.469 nan 8.360 nan 0.000 0.451 361 M N 0.486 119.976 119.600 -0.184 0.000 2.108 361 M HA -0.100 4.370 4.480 -0.016 0.000 0.261 361 M C 2.130 178.307 176.300 -0.206 0.000 1.066 361 M CA 1.610 56.817 55.300 -0.154 0.000 1.107 361 M CB -1.076 31.485 32.600 -0.064 0.000 1.356 361 M HN 0.590 nan 8.290 nan 0.000 0.406 362 F N 0.754 120.636 119.950 -0.113 0.000 2.126 362 F HA -0.130 4.387 4.527 -0.017 0.000 0.299 362 F C 2.223 177.974 175.800 -0.082 0.000 1.096 362 F CA 1.324 59.255 58.000 -0.116 0.000 1.255 362 F CB -1.062 37.892 39.000 -0.076 0.000 0.997 362 F HN -0.045 nan 8.300 nan 0.000 0.479 363 K N 1.573 121.409 120.400 -0.941 0.000 2.025 363 K HA -0.055 4.256 4.320 -0.016 0.000 0.207 363 K C 2.324 178.809 176.600 -0.192 0.000 1.049 363 K CA 1.410 57.416 56.287 -0.468 0.000 0.933 363 K CB -0.900 31.222 32.500 -0.630 0.000 0.714 363 K HN 0.407 nan 8.250 nan 0.000 0.438 364 A N 1.575 124.257 122.820 -0.229 0.000 1.851 364 A HA -0.198 4.113 4.320 -0.016 0.000 0.216 364 A C 2.290 179.806 177.584 -0.113 0.000 1.195 364 A CA 1.906 53.869 52.037 -0.122 0.000 0.622 364 A CB -0.520 18.417 19.000 -0.106 0.000 0.831 364 A HN 0.390 nan 8.150 nan 0.000 0.444 365 R N -0.452 119.922 120.500 -0.209 0.000 2.075 365 R HA -0.069 4.261 4.340 -0.016 0.000 0.232 365 R C 2.297 178.513 176.300 -0.140 0.000 1.126 365 R CA 1.606 57.542 56.100 -0.274 0.000 0.963 365 R CB -0.270 29.553 30.300 -0.794 0.000 0.858 365 R HN 0.501 nan 8.270 nan 0.000 0.435 366 K N 0.401 120.705 120.400 -0.160 0.000 2.057 366 K HA -0.087 4.223 4.320 -0.016 0.000 0.206 366 K C 2.362 178.815 176.600 -0.245 0.000 1.050 366 K CA 1.710 57.880 56.287 -0.195 0.000 0.935 366 K CB -0.068 32.317 32.500 -0.191 0.000 0.715 366 K HN 0.179 nan 8.250 nan 0.000 0.439 367 S N 0.507 116.036 115.700 -0.284 0.000 2.368 367 S HA -0.128 4.333 4.470 -0.016 0.000 0.225 367 S C 2.269 176.890 174.600 0.036 0.000 1.030 367 S CA 1.203 59.346 58.200 -0.094 0.000 0.999 367 S CB -1.029 62.221 63.200 0.083 0.000 0.844 367 S HN 0.383 nan 8.310 nan 0.000 0.459 368 G N 0.841 109.667 108.800 0.043 0.000 2.459 368 G HA2 -0.234 3.717 3.960 -0.016 0.000 0.217 368 G HA3 -0.234 3.717 3.960 -0.016 0.000 0.217 368 G C 1.593 176.549 174.900 0.093 0.000 1.183 368 G CA 1.171 46.349 45.100 0.130 0.000 0.776 368 G HN 0.645 nan 8.290 nan 0.000 0.552 369 C N -0.640 118.644 119.300 -0.027 0.000 2.446 369 C HA 0.028 4.479 4.460 -0.016 0.000 0.277 369 C C 2.503 177.278 174.990 -0.358 0.000 1.275 369 C CA 0.502 59.371 59.018 -0.249 0.000 1.727 369 C CB -1.250 26.192 27.740 -0.498 0.000 2.010 369 C HN 0.524 nan 8.230 nan 0.000 0.486 370 Y N 1.540 121.687 120.300 -0.255 0.000 2.242 370 Y HA -0.106 4.435 4.550 -0.016 0.000 0.291 370 Y C 2.670 178.524 175.900 -0.077 0.000 1.137 370 Y CA 1.434 59.436 58.100 -0.163 0.000 1.181 370 Y CB -0.703 37.687 38.460 -0.116 0.000 0.989 370 Y HN 0.266 nan 8.280 nan 0.000 0.527 371 A N 0.150 123.014 122.820 0.075 0.000 1.902 371 A HA -0.155 4.155 4.320 -0.016 0.000 0.217 371 A C 2.440 179.862 177.584 -0.270 0.000 1.181 371 A CA 1.748 53.719 52.037 -0.109 0.000 0.623 371 A CB -1.251 17.698 19.000 -0.085 0.000 0.818 371 A HN 0.407 nan 8.150 nan 0.000 0.443 372 A N -0.078 122.691 122.820 -0.086 0.000 1.908 372 A HA -0.204 4.106 4.320 -0.016 0.000 0.218 372 A C 2.236 179.808 177.584 -0.020 0.000 1.181 372 A CA 1.743 53.779 52.037 -0.003 0.000 0.627 372 A CB -0.470 18.635 19.000 0.174 0.000 0.818 372 A HN 0.568 nan 8.150 nan 0.000 0.445 373 R N -0.421 120.053 120.500 -0.043 0.000 2.081 373 R HA -0.127 4.203 4.340 -0.016 0.000 0.235 373 R C 2.047 178.359 176.300 0.020 0.000 1.131 373 R CA 1.711 57.813 56.100 0.003 0.000 0.960 373 R CB -0.478 29.785 30.300 -0.061 0.000 0.856 373 R HN 0.680 nan 8.270 nan 0.000 0.436 374 N N -0.127 118.580 118.700 0.012 0.000 2.069 374 N HA -0.156 4.574 4.740 -0.016 0.000 0.191 374 N C 1.656 177.158 175.510 -0.014 0.000 1.031 374 N CA 1.288 54.366 53.050 0.046 0.000 0.852 374 N CB -0.098 38.493 38.487 0.173 0.000 1.018 374 N HN -0.055 nan 8.380 nan 0.000 0.423 375 V N 0.808 120.612 119.914 -0.184 0.000 2.490 375 V HA -0.157 3.953 4.120 -0.016 0.000 0.250 375 V C 1.660 177.748 176.094 -0.011 0.000 1.061 375 V CA 1.213 63.438 62.300 -0.125 0.000 1.064 375 V CB -0.317 31.363 31.823 -0.239 0.000 0.670 375 V HN 0.426 nan 8.190 nan 0.000 0.461 376 M N -0.467 119.135 119.600 0.004 0.000 2.628 376 M HA 0.250 4.720 4.480 -0.016 0.000 0.232 376 M C 1.615 177.939 176.300 0.039 0.000 1.128 376 M CA 0.962 56.282 55.300 0.034 0.000 1.040 376 M CB -0.767 31.866 32.600 0.055 0.000 1.608 376 M HN 0.520 nan 8.290 nan 0.000 0.507 377 G N 1.071 109.894 108.800 0.038 0.000 2.141 377 G HA2 -0.225 3.725 3.960 -0.016 0.000 0.231 377 G HA3 -0.225 3.725 3.960 -0.016 0.000 0.231 377 G C 0.020 174.944 174.900 0.040 0.000 0.984 377 G CA 0.150 45.272 45.100 0.038 0.000 0.660 377 G HN 0.530 nan 8.290 nan 0.000 0.525 378 E N 0.741 120.972 120.200 0.052 0.000 2.063 378 E HA 0.403 4.743 4.350 -0.016 0.000 0.265 378 E C 0.375 177.025 176.600 0.083 0.000 0.919 378 E CA -0.764 55.675 56.400 0.065 0.000 0.756 378 E CB 0.246 29.991 29.700 0.075 0.000 1.120 378 E HN 0.270 nan 8.360 nan 0.000 0.414 379 K N 5.782 126.221 120.400 0.065 0.000 2.351 379 K HA 0.137 4.448 4.320 -0.016 0.000 0.287 379 K C -0.789 175.927 176.600 0.193 0.000 1.068 379 K CA 0.121 56.445 56.287 0.061 0.000 0.998 379 K CB 0.180 32.660 32.500 -0.033 0.000 0.968 379 K HN 0.574 nan 8.250 nan 0.000 0.464 380 I N 3.571 124.339 120.570 0.330 0.000 2.571 380 I HA 0.161 4.321 4.170 -0.016 0.000 0.289 380 I C -0.774 175.606 176.117 0.438 0.000 1.115 380 I CA -0.360 61.168 61.300 0.379 0.000 1.045 380 I CB 1.902 40.110 38.000 0.347 0.000 1.238 380 I HN 0.729 nan 8.210 nan 0.000 0.424 381 S N 5.959 121.812 115.700 0.254 0.000 2.610 381 S HA 0.482 4.942 4.470 -0.016 0.000 0.273 381 S C -0.922 173.599 174.600 -0.130 0.000 1.274 381 S CA -0.337 57.839 58.200 -0.040 0.000 1.023 381 S CB 1.440 64.517 63.200 -0.204 0.000 0.962 381 S HN 0.582 nan 8.310 nan 0.000 0.523 382 Y N 1.570 121.643 120.300 -0.379 0.000 2.327 382 Y HA 0.479 5.020 4.550 -0.016 0.000 0.325 382 Y C -0.750 174.987 175.900 -0.272 0.000 0.999 382 Y CA -0.652 57.136 58.100 -0.519 0.000 1.195 382 Y CB 1.593 39.604 38.460 -0.748 0.000 1.132 382 Y HN 0.975 nan 8.280 nan 0.000 0.455 383 T N 5.428 119.558 114.554 -0.708 0.000 3.038 383 T HA 0.429 4.770 4.350 -0.016 0.000 0.344 383 T C -3.058 171.305 174.700 -0.561 0.000 1.054 383 T CA -1.831 59.932 62.100 -0.561 0.000 1.092 383 T CB 1.140 69.842 68.868 -0.277 0.000 1.031 383 T HN 0.433 nan 8.240 nan 0.000 0.482 384 P HA 0.330 nan 4.420 nan 0.000 0.267 384 P C -0.596 176.777 177.300 0.122 0.000 1.209 384 P CA -0.085 62.909 63.100 -0.177 0.000 0.763 384 P CB 0.671 32.347 31.700 -0.040 0.000 0.816 385 K N 2.875 123.403 120.400 0.214 0.000 2.572 385 K HA 0.143 4.453 4.320 -0.016 0.000 0.263 385 K C -0.808 175.809 176.600 0.028 0.000 0.932 385 K CA -0.610 55.733 56.287 0.092 0.000 0.838 385 K CB 1.062 33.562 32.500 -0.000 0.000 1.366 385 K HN 0.307 nan 8.250 nan 0.000 0.425 386 N N 2.220 120.826 118.700 -0.157 0.000 2.696 386 N HA -0.234 4.497 4.740 -0.016 0.000 0.256 386 N C -1.330 174.106 175.510 -0.124 0.000 1.031 386 N CA 1.274 54.222 53.050 -0.170 0.000 0.730 386 N CB -1.525 36.916 38.487 -0.077 0.000 0.894 386 N HN 0.481 nan 8.380 nan 0.000 0.544 387 Y N -1.403 118.863 120.300 -0.057 0.000 2.457 387 Y HA 0.843 5.383 4.550 -0.016 0.000 0.333 387 Y C -2.129 173.709 175.900 -0.103 0.000 1.119 387 Y CA -2.708 55.282 58.100 -0.183 0.000 1.143 387 Y CB 0.371 38.593 38.460 -0.397 0.000 1.230 387 Y HN -0.053 nan 8.280 nan 0.000 0.469 388 P HA 0.296 nan 4.420 nan 0.000 0.275 388 P C -1.108 176.255 177.300 0.105 0.000 1.266 388 P CA 0.083 63.222 63.100 0.064 0.000 0.793 388 P CB 1.313 33.051 31.700 0.064 0.000 1.074 389 D N -1.589 118.763 120.400 -0.079 0.000 2.622 389 D HA 0.624 5.254 4.640 -0.016 0.000 0.255 389 D C -1.614 174.305 176.300 -0.635 0.000 1.246 389 D CA -0.317 53.572 54.000 -0.186 0.000 0.795 389 D CB 1.552 42.342 40.800 -0.016 0.000 1.369 389 D HN 0.350 nan 8.370 nan 0.000 0.425 390 F N 0.584 120.184 119.950 -0.583 0.000 2.741 390 F HA 0.773 5.291 4.527 -0.015 0.000 0.313 390 F C -2.333 173.380 175.800 -0.146 0.000 1.153 390 F CA -0.957 56.713 58.000 -0.551 0.000 0.931 390 F CB 0.637 39.405 39.000 -0.387 0.000 1.335 390 F HN 0.335 nan 8.300 nan 0.000 0.460 391 L N -0.462 120.440 121.223 -0.535 0.000 2.720 391 L HA 0.656 4.986 4.340 -0.016 0.000 0.261 391 L C -1.784 174.931 176.870 -0.259 0.000 1.046 391 L CA -0.907 53.577 54.840 -0.592 0.000 0.886 391 L CB 1.856 43.852 42.059 -0.105 0.000 1.493 391 L HN 0.776 nan 8.230 nan 0.000 0.407 392 H N -0.571 118.473 119.070 -0.042 0.000 2.492 392 H HA 0.639 5.185 4.556 -0.017 0.000 0.345 392 H C -0.516 174.841 175.328 0.049 0.000 1.136 392 H CA 0.023 56.137 56.048 0.109 0.000 1.202 392 H CB 2.306 32.143 29.762 0.125 0.000 1.524 392 H HN 0.977 nan 8.280 nan 0.000 0.506 393 T N -1.537 113.155 114.554 0.231 0.000 2.124 393 T HA 0.050 4.391 4.350 -0.016 0.000 0.184 393 T C 1.086 175.782 174.700 -0.006 0.000 0.688 393 T CA -0.257 61.906 62.100 0.104 0.000 1.680 393 T CB 0.067 69.055 68.868 0.200 0.000 3.188 393 T HN 0.676 nan 8.240 nan 0.000 0.398 394 H N -0.559 118.590 119.070 0.131 0.000 2.539 394 H HA 0.324 4.870 4.556 -0.017 0.000 0.269 394 H C -0.231 175.122 175.328 0.041 0.000 0.980 394 H CA 0.057 56.135 56.048 0.049 0.000 1.152 394 H CB 0.220 29.934 29.762 -0.080 0.000 1.407 394 H HN 0.370 nan 8.280 nan 0.000 0.564 395 Y N 1.160 121.634 120.300 0.291 0.000 2.650 395 Y HA 0.243 4.783 4.550 -0.017 0.000 0.331 395 Y C 0.375 176.371 175.900 0.159 0.000 1.082 395 Y CA -1.087 57.059 58.100 0.077 0.000 1.171 395 Y CB 1.391 39.813 38.460 -0.062 0.000 1.326 395 Y HN -0.088 nan 8.280 nan 0.000 0.513 396 E N 0.726 121.056 120.200 0.217 0.000 2.259 396 E HA 0.449 4.789 4.350 -0.016 0.000 0.281 396 E C -1.440 175.257 176.600 0.162 0.000 1.027 396 E CA -0.480 56.041 56.400 0.201 0.000 0.838 396 E CB 1.349 31.144 29.700 0.158 0.000 1.066 396 E HN 0.190 nan 8.360 nan 0.000 0.401 397 V N 2.878 122.906 119.914 0.190 0.000 2.376 397 V HA 0.317 4.427 4.120 -0.016 0.000 0.287 397 V C -0.491 175.698 176.094 0.160 0.000 1.015 397 V CA -0.654 61.779 62.300 0.222 0.000 0.834 397 V CB 1.483 33.488 31.823 0.303 0.000 1.001 397 V HN 0.586 nan 8.190 nan 0.000 0.428 398 S N 5.271 120.955 115.700 -0.027 0.000 2.513 398 S HA 0.945 5.405 4.470 -0.016 0.000 0.299 398 S C -0.812 173.593 174.600 -0.325 0.000 1.087 398 S CA -0.548 57.319 58.200 -0.556 0.000 1.012 398 S CB 1.550 63.965 63.200 -1.307 0.000 1.044 398 S HN 0.649 nan 8.310 nan 0.000 0.485 399 F N 0.751 120.659 119.950 -0.070 0.000 2.641 399 F HA 0.830 5.348 4.527 -0.015 0.000 0.308 399 F C -1.440 174.516 175.800 0.261 0.000 1.105 399 F CA -1.436 56.691 58.000 0.211 0.000 0.964 399 F CB 0.813 39.962 39.000 0.249 0.000 1.294 399 F HN 0.468 nan 8.300 nan 0.000 0.442 400 L N 0.312 121.716 121.223 0.303 0.000 2.465 400 L HA 1.076 5.406 4.340 -0.016 0.000 0.257 400 L C 0.097 176.971 176.870 0.006 0.000 0.988 400 L CA -0.116 54.802 54.840 0.129 0.000 0.827 400 L CB 1.443 43.539 42.059 0.062 0.000 1.397 400 L HN 1.724 nan 8.230 nan 0.000 0.410 401 G N 0.910 109.710 108.800 -0.001 0.000 2.552 401 G HA2 -0.191 3.759 3.960 -0.016 0.000 0.265 401 G HA3 -0.191 3.759 3.960 -0.016 0.000 0.265 401 G C -0.273 174.663 174.900 0.060 0.000 1.234 401 G CA 0.202 45.291 45.100 -0.018 0.000 0.944 401 G HN 0.894 nan 8.290 nan 0.000 0.568 402 M N 1.578 121.214 119.600 0.059 0.000 2.318 402 M HA 0.506 4.976 4.480 -0.016 0.000 0.347 402 M C 1.228 177.677 176.300 0.247 0.000 1.175 402 M CA 0.166 55.528 55.300 0.103 0.000 1.075 402 M CB 1.374 33.981 32.600 0.013 0.000 1.614 402 M HN 0.959 nan 8.290 nan 0.000 0.456 403 G N 0.901 109.793 108.800 0.153 0.000 2.667 403 G HA2 0.041 3.991 3.960 -0.016 0.000 0.250 403 G HA3 0.041 3.991 3.960 -0.016 0.000 0.250 403 G C 0.525 175.417 174.900 -0.013 0.000 1.212 403 G CA -0.266 44.814 45.100 -0.034 0.000 0.874 403 G HN 0.963 nan 8.290 nan 0.000 0.561 404 E N -0.171 119.991 120.200 -0.064 0.000 2.028 404 E HA -0.156 4.184 4.350 -0.016 0.000 0.191 404 E C 2.111 178.707 176.600 -0.006 0.000 0.988 404 E CA 1.604 57.993 56.400 -0.019 0.000 0.799 404 E CB -0.057 29.633 29.700 -0.017 0.000 0.755 404 E HN 0.572 nan 8.360 nan 0.000 0.447 405 E N 0.989 121.178 120.200 -0.018 0.000 2.070 405 E HA -0.247 4.093 4.350 -0.016 0.000 0.197 405 E C 1.945 178.548 176.600 0.006 0.000 1.004 405 E CA 1.623 58.019 56.400 -0.007 0.000 0.805 405 E CB -0.244 29.444 29.700 -0.019 0.000 0.744 405 E HN 0.407 nan 8.360 nan 0.000 0.451 406 E N 0.075 120.278 120.200 0.004 0.000 2.118 406 E HA -0.230 4.110 4.350 -0.016 0.000 0.195 406 E C 1.939 178.566 176.600 0.045 0.000 0.992 406 E CA 1.113 57.525 56.400 0.019 0.000 0.804 406 E CB -0.104 29.607 29.700 0.018 0.000 0.741 406 E HN 0.282 nan 8.360 nan 0.000 0.458 407 A N 1.070 123.914 122.820 0.040 0.000 1.897 407 A HA -0.114 4.196 4.320 -0.016 0.000 0.215 407 A C 2.147 179.813 177.584 0.138 0.000 1.181 407 A CA 1.097 53.172 52.037 0.063 0.000 0.620 407 A CB -0.326 18.661 19.000 -0.023 0.000 0.821 407 A HN 0.148 nan 8.150 nan 0.000 0.443 408 R N -0.551 119.996 120.500 0.078 0.000 2.075 408 R HA -0.074 4.257 4.340 -0.016 0.000 0.232 408 R C 2.441 178.772 176.300 0.052 0.000 1.126 408 R CA 1.193 57.333 56.100 0.067 0.000 0.963 408 R CB -0.459 29.864 30.300 0.037 0.000 0.858 408 R HN 0.495 nan 8.270 nan 0.000 0.435 409 A N 1.073 123.918 122.820 0.041 0.000 2.019 409 A HA -0.075 4.236 4.320 -0.016 0.000 0.219 409 A C 2.139 179.743 177.584 0.032 0.000 1.164 409 A CA 1.596 53.650 52.037 0.027 0.000 0.644 409 A CB -0.353 18.658 19.000 0.019 0.000 0.805 409 A HN 0.394 nan 8.150 nan 0.000 0.449 410 A N -1.897 120.965 122.820 0.070 0.000 2.238 410 A HA 0.408 4.718 4.320 -0.016 0.000 0.208 410 A C 1.721 179.294 177.584 -0.018 0.000 1.177 410 A CA 1.203 53.283 52.037 0.071 0.000 0.804 410 A CB -0.827 18.281 19.000 0.181 0.000 0.823 410 A HN 1.843 nan 8.150 nan 0.000 0.482 411 G N -1.545 107.246 108.800 -0.015 0.000 2.159 411 G HA2 -0.210 3.741 3.960 -0.016 0.000 0.227 411 G HA3 -0.210 3.741 3.960 -0.016 0.000 0.227 411 G C -0.096 174.725 174.900 -0.132 0.000 0.986 411 G CA 0.214 45.261 45.100 -0.087 0.000 0.651 411 G HN 0.717 nan 8.290 nan 0.000 0.523 412 H N 0.619 119.687 119.070 -0.003 0.000 2.580 412 H HA 0.520 5.067 4.556 -0.016 0.000 0.322 412 H C 0.352 175.678 175.328 -0.003 0.000 1.082 412 H CA -0.020 56.026 56.048 -0.003 0.000 1.383 412 H CB 1.166 30.926 29.762 -0.003 0.000 1.450 412 H HN 0.363 nan 8.280 nan 0.000 0.505 413 E N 3.648 123.912 120.200 0.106 0.000 2.259 413 E HA 0.295 4.635 4.350 -0.016 0.000 0.281 413 E C -0.811 175.830 176.600 0.069 0.000 1.037 413 E CA -0.542 55.898 56.400 0.066 0.000 0.854 413 E CB 0.412 30.135 29.700 0.037 0.000 1.051 413 E HN 0.557 nan 8.360 nan 0.000 0.409 414 I N 1.838 122.437 120.570 0.047 0.000 2.828 414 I HA 0.581 4.741 4.170 -0.016 0.000 0.302 414 I C -0.776 175.350 176.117 0.015 0.000 1.101 414 I CA -1.122 60.194 61.300 0.027 0.000 1.031 414 I CB 1.808 39.820 38.000 0.020 0.000 1.231 414 I HN 0.235 nan 8.210 nan 0.000 0.427 415 V N 0.777 120.693 119.914 0.004 0.000 3.019 415 V HA 0.951 5.061 4.120 -0.016 0.000 0.317 415 V C 0.001 176.092 176.094 -0.005 0.000 1.094 415 V CA -0.112 62.190 62.300 0.002 0.000 1.000 415 V CB 1.422 33.246 31.823 0.001 0.000 1.060 415 V HN 1.046 nan 8.190 nan 0.000 0.443 416 T N -0.251 114.303 114.554 0.001 0.000 2.907 416 T HA 0.799 5.139 4.350 -0.016 0.000 0.292 416 T C -0.711 173.986 174.700 -0.004 0.000 1.043 416 T CA -0.617 61.480 62.100 -0.005 0.000 1.003 416 T CB 1.725 70.600 68.868 0.012 0.000 1.084 416 T HN 0.728 nan 8.240 nan 0.000 0.483 417 I N 2.519 123.080 120.570 -0.015 0.000 2.418 417 I HA 0.494 4.654 4.170 -0.016 0.000 0.287 417 I C -0.088 176.040 176.117 0.018 0.000 1.008 417 I CA -0.862 60.444 61.300 0.010 0.000 1.104 417 I CB 1.608 39.620 38.000 0.022 0.000 1.264 417 I HN 0.803 nan 8.210 nan 0.000 0.438 418 K N 6.163 126.568 120.400 0.007 0.000 2.466 418 K HA 0.793 5.104 4.320 -0.016 0.000 0.260 418 K C -1.524 175.039 176.600 -0.062 0.000 1.011 418 K CA -1.045 55.198 56.287 -0.073 0.000 0.871 418 K CB 2.857 35.262 32.500 -0.159 0.000 1.404 418 K HN 0.289 nan 8.250 nan 0.000 0.450 419 M N 1.413 120.905 119.600 -0.181 0.000 2.433 419 M HA 0.403 4.873 4.480 -0.016 0.000 0.290 419 M C -2.782 173.389 176.300 -0.215 0.000 1.173 419 M CA -2.247 52.994 55.300 -0.098 0.000 0.905 419 M CB 1.995 34.621 32.600 0.043 0.000 1.692 419 M HN 0.585 nan 8.290 nan 0.000 0.462 420 P HA 0.351 nan 4.420 nan 0.000 0.274 420 P C -2.701 174.630 177.300 0.051 0.000 1.256 420 P CA -1.048 62.077 63.100 0.041 0.000 0.795 420 P CB -0.820 30.932 31.700 0.086 0.000 1.038 421 P HA 0.033 nan 4.420 nan 0.000 0.270 421 P C -0.242 177.099 177.300 0.068 0.000 1.223 421 P CA 0.298 63.428 63.100 0.050 0.000 0.785 421 P CB 0.299 32.022 31.700 0.037 0.000 0.923 422 D N 1.247 121.686 120.400 0.065 0.000 2.435 422 D HA 0.170 4.800 4.640 -0.016 0.000 0.230 422 D C 0.217 176.545 176.300 0.048 0.000 1.215 422 D CA 0.430 54.470 54.000 0.068 0.000 0.947 422 D CB 0.062 40.900 40.800 0.064 0.000 1.048 422 D HN 0.379 nan 8.370 nan 0.000 0.512 423 T N -0.933 113.649 114.554 0.047 0.000 2.865 423 T HA 0.241 4.581 4.350 -0.016 0.000 0.294 423 T C 1.156 175.874 174.700 0.031 0.000 1.119 423 T CA -0.722 61.399 62.100 0.034 0.000 1.007 423 T CB 1.879 70.766 68.868 0.031 0.000 1.225 423 T HN 0.184 nan 8.240 nan 0.000 0.515 424 E N 0.459 120.673 120.200 0.022 0.000 2.147 424 E HA -0.232 4.109 4.350 -0.016 0.000 0.199 424 E C 1.403 178.014 176.600 0.018 0.000 1.005 424 E CA 1.955 58.365 56.400 0.017 0.000 0.810 424 E CB -0.270 29.438 29.700 0.013 0.000 0.736 424 E HN 0.740 nan 8.360 nan 0.000 0.460 425 N N -0.527 118.187 118.700 0.024 0.000 2.467 425 N HA 0.049 4.780 4.740 -0.016 0.000 0.184 425 N C 1.012 176.545 175.510 0.040 0.000 1.106 425 N CA 0.102 53.169 53.050 0.027 0.000 0.892 425 N CB 0.372 38.876 38.487 0.028 0.000 0.969 425 N HN 0.262 nan 8.380 nan 0.000 0.454 426 G N 1.841 110.669 108.800 0.046 0.000 2.651 426 G HA2 -0.375 3.576 3.960 -0.016 0.000 0.315 426 G HA3 -0.375 3.576 3.960 -0.016 0.000 0.315 426 G C 0.639 175.595 174.900 0.094 0.000 1.258 426 G CA 0.389 45.527 45.100 0.064 0.000 1.002 426 G HN 0.209 nan 8.290 nan 0.000 0.551 427 L N 1.593 122.886 121.223 0.118 0.000 2.492 427 L HA 0.123 4.453 4.340 -0.016 0.000 0.223 427 L C 1.412 178.386 176.870 0.173 0.000 1.132 427 L CA 0.366 55.314 54.840 0.180 0.000 0.850 427 L CB -0.273 41.939 42.059 0.255 0.000 0.966 427 L HN 0.363 nan 8.230 nan 0.000 0.454 428 N N 1.386 120.160 118.700 0.124 0.000 2.906 428 N HA 0.067 4.798 4.740 -0.016 0.000 0.282 428 N C -0.376 175.183 175.510 0.083 0.000 1.293 428 N CA 0.246 53.364 53.050 0.113 0.000 1.059 428 N CB 0.098 38.624 38.487 0.066 0.000 1.388 428 N HN 0.137 nan 8.380 nan 0.000 0.533 429 V N -4.278 115.687 119.914 0.086 0.000 3.078 429 V HA 0.715 4.825 4.120 -0.016 0.000 0.311 429 V C 0.533 176.654 176.094 0.044 0.000 1.138 429 V CA -1.243 61.086 62.300 0.048 0.000 1.007 429 V CB 1.589 33.437 31.823 0.043 0.000 1.045 429 V HN -0.046 nan 8.190 nan 0.000 0.432 430 A N 2.950 125.765 122.820 -0.008 0.000 2.346 430 A HA 0.618 4.929 4.320 -0.016 0.000 0.242 430 A C 0.256 177.855 177.584 0.025 0.000 1.323 430 A CA 0.260 52.274 52.037 -0.039 0.000 0.940 430 A CB -1.101 17.774 19.000 -0.209 0.000 0.943 430 A HN 0.755 nan 8.150 nan 0.000 0.501 431 L N -0.180 121.077 121.223 0.058 0.000 2.327 431 L HA 0.452 4.782 4.340 -0.016 0.000 0.258 431 L C -2.382 174.547 176.870 0.097 0.000 1.024 431 L CA -2.670 52.221 54.840 0.086 0.000 0.825 431 L CB 2.768 44.858 42.059 0.053 0.000 1.386 431 L HN -0.009 nan 8.230 nan 0.000 0.417 432 P HA 0.243 nan 4.420 nan 0.000 0.271 432 P C -1.392 176.057 177.300 0.249 0.000 1.233 432 P CA -0.169 63.077 63.100 0.242 0.000 0.789 432 P CB 1.243 33.034 31.700 0.151 0.000 0.951 433 A N 0.808 123.843 122.820 0.359 0.000 2.574 433 A HA 0.715 5.025 4.320 -0.016 0.000 0.297 433 A C -0.470 177.236 177.584 0.202 0.000 1.062 433 A CA -0.116 52.067 52.037 0.243 0.000 0.686 433 A CB 1.046 20.172 19.000 0.209 0.000 1.285 433 A HN 0.736 nan 8.150 nan 0.000 0.403 434 S N 0.109 115.895 115.700 0.145 0.000 2.806 434 S HA 0.405 4.865 4.470 -0.016 0.000 0.294 434 S C -1.578 173.072 174.600 0.084 0.000 1.239 434 S CA -0.853 57.382 58.200 0.058 0.000 1.052 434 S CB 0.021 63.235 63.200 0.022 0.000 1.332 434 S HN 0.655 nan 8.310 nan 0.000 0.516 435 D N 1.891 122.324 120.400 0.055 0.000 2.487 435 D HA 0.243 4.873 4.640 -0.016 0.000 0.243 435 D C 0.360 176.739 176.300 0.131 0.000 1.154 435 D CA 0.456 54.492 54.000 0.061 0.000 0.876 435 D CB 0.130 40.951 40.800 0.034 0.000 1.161 435 D HN 0.532 nan 8.370 nan 0.000 0.478 436 R N 0.540 121.093 120.500 0.089 0.000 3.892 436 R HA -0.155 4.175 4.340 -0.016 0.000 0.441 436 R C 1.060 177.499 176.300 0.230 0.000 1.052 436 R CA 1.470 57.611 56.100 0.068 0.000 1.190 436 R CB -2.862 27.404 30.300 -0.057 0.000 1.808 436 R HN 0.667 nan 8.270 nan 0.000 0.538 437 T N -4.185 110.539 114.554 0.284 0.000 3.043 437 T HA 0.270 4.610 4.350 -0.016 0.000 0.272 437 T C 1.570 176.437 174.700 0.278 0.000 0.990 437 T CA -0.372 61.965 62.100 0.395 0.000 0.897 437 T CB 0.142 69.288 68.868 0.464 0.000 1.111 437 T HN -0.146 nan 8.240 nan 0.000 0.529 438 M N 1.299 120.996 119.600 0.161 0.000 2.132 438 M HA 0.233 4.703 4.480 -0.016 0.000 0.263 438 M C 2.067 178.481 176.300 0.190 0.000 1.065 438 M CA 1.070 56.474 55.300 0.173 0.000 1.122 438 M CB -1.316 31.309 32.600 0.042 0.000 1.365 438 M HN 0.322 nan 8.290 nan 0.000 0.411 439 L N -1.436 119.790 121.223 0.006 0.000 2.017 439 L HA -0.249 4.081 4.340 -0.016 0.000 0.208 439 L C 2.508 179.521 176.870 0.237 0.000 1.073 439 L CA 1.523 56.293 54.840 -0.117 0.000 0.745 439 L CB -0.882 40.873 42.059 -0.507 0.000 0.894 439 L HN 0.224 nan 8.230 nan 0.000 0.432 440 Y N -0.368 120.172 120.300 0.400 0.000 2.128 440 Y HA -0.314 4.227 4.550 -0.016 0.000 0.284 440 Y C 2.694 178.761 175.900 0.278 0.000 1.154 440 Y CA 0.637 58.955 58.100 0.363 0.000 1.149 440 Y CB -0.476 38.143 38.460 0.266 0.000 0.976 440 Y HN 0.198 nan 8.280 nan 0.000 0.505 441 A N -0.426 122.643 122.820 0.414 0.000 1.972 441 A HA -0.168 4.142 4.320 -0.016 0.000 0.219 441 A C 1.656 179.325 177.584 0.141 0.000 1.169 441 A CA 1.582 53.778 52.037 0.265 0.000 0.635 441 A CB -0.855 18.306 19.000 0.268 0.000 0.810 441 A HN 0.488 nan 8.150 nan 0.000 0.446 442 F N -0.469 119.575 119.950 0.158 0.000 2.731 442 F HA 0.282 4.800 4.527 -0.015 0.000 0.298 442 F C 1.715 177.618 175.800 0.172 0.000 1.106 442 F CA -0.160 57.915 58.000 0.125 0.000 1.329 442 F CB -0.158 38.878 39.000 0.060 0.000 1.100 442 F HN 0.207 nan 8.300 nan 0.000 0.592 443 G N 0.634 109.684 108.800 0.416 0.000 2.569 443 G HA2 0.096 4.046 3.960 -0.016 0.000 0.249 443 G HA3 0.096 4.046 3.960 -0.016 0.000 0.249 443 G C -0.387 174.705 174.900 0.319 0.000 1.216 443 G CA -0.557 44.838 45.100 0.491 0.000 0.845 443 G HN 0.029 nan 8.290 nan 0.000 0.568 444 K N 0.513 121.078 120.400 0.275 0.000 2.402 444 K HA 0.336 4.646 4.320 -0.016 0.000 0.285 444 K C 1.337 178.014 176.600 0.128 0.000 1.054 444 K CA 0.815 57.202 56.287 0.166 0.000 1.001 444 K CB -0.009 32.570 32.500 0.132 0.000 0.946 444 K HN 0.951 nan 8.250 nan 0.000 0.473 445 G N 3.065 111.936 108.800 0.118 0.000 2.212 445 G HA2 -0.329 3.621 3.960 -0.016 0.000 0.267 445 G HA3 -0.329 3.621 3.960 -0.016 0.000 0.267 445 G C 0.573 175.587 174.900 0.190 0.000 1.002 445 G CA 1.173 46.347 45.100 0.124 0.000 0.729 445 G HN 0.762 nan 8.290 nan 0.000 0.517 446 T N -3.622 111.033 114.554 0.167 0.000 3.069 446 T HA 0.605 4.945 4.350 -0.016 0.000 0.252 446 T C 2.265 177.004 174.700 0.065 0.000 1.053 446 T CA 1.051 63.203 62.100 0.086 0.000 0.964 446 T CB 0.528 69.481 68.868 0.142 0.000 1.005 446 T HN 1.208 nan 8.240 nan 0.000 0.532 447 A N 3.047 125.969 122.820 0.170 0.000 2.024 447 A HA -0.186 4.124 4.320 -0.016 0.000 0.220 447 A C 2.235 179.902 177.584 0.138 0.000 1.164 447 A CA 1.603 53.732 52.037 0.153 0.000 0.643 447 A CB -1.087 17.985 19.000 0.120 0.000 0.806 447 A HN 0.892 nan 8.150 nan 0.000 0.451 448 H N -1.396 117.734 119.070 0.100 0.000 2.489 448 H HA 0.039 4.585 4.556 -0.016 0.000 0.293 448 H C 1.448 176.870 175.328 0.156 0.000 1.066 448 H CA 1.375 57.492 56.048 0.114 0.000 1.305 448 H CB -0.582 29.212 29.762 0.053 0.000 1.386 448 H HN 0.534 nan 8.280 nan 0.000 0.551 449 M N 1.515 120.872 119.600 -0.406 0.000 2.561 449 M HA 0.012 4.483 4.480 -0.016 0.000 0.238 449 M C 1.859 178.184 176.300 0.042 0.000 1.131 449 M CA 0.555 55.682 55.300 -0.289 0.000 1.046 449 M CB 0.268 32.435 32.600 -0.722 0.000 1.532 449 M HN 0.309 nan 8.290 nan 0.000 0.497 450 S N -0.451 115.348 115.700 0.164 0.000 2.561 450 S HA 0.315 4.775 4.470 -0.016 0.000 0.225 450 S C 0.974 175.674 174.600 0.167 0.000 0.977 450 S CA 0.323 58.686 58.200 0.271 0.000 0.926 450 S CB -0.288 63.057 63.200 0.242 0.000 0.769 450 S HN 0.605 nan 8.310 nan 0.000 0.533 451 G N 0.037 108.864 108.800 0.044 0.000 2.371 451 G HA2 0.272 4.222 3.960 -0.016 0.000 0.663 451 G HA3 0.272 4.222 3.960 -0.016 0.000 0.663 451 G C -1.450 173.157 174.900 -0.488 0.000 1.311 451 G CA -0.606 44.342 45.100 -0.254 0.000 0.985 451 G HN 0.663 nan 8.290 nan 0.000 0.566 452 F N 0.985 120.417 119.950 -0.863 0.000 2.608 452 F HA 0.776 5.293 4.527 -0.016 0.000 0.309 452 F C -0.516 175.018 175.800 -0.443 0.000 1.103 452 F CA -0.132 57.421 58.000 -0.746 0.000 0.954 452 F CB 2.066 40.369 39.000 -1.162 0.000 1.267 452 F HN 1.023 nan 8.300 nan 0.000 0.444 453 Q N 4.375 123.584 119.800 -0.985 0.000 2.522 453 Q HA 0.523 4.853 4.340 -0.016 0.000 0.285 453 Q C -2.204 173.584 176.000 -0.352 0.000 0.982 453 Q CA -1.289 54.277 55.803 -0.395 0.000 0.805 453 Q CB 3.139 31.829 28.738 -0.081 0.000 1.457 453 Q HN 0.705 nan 8.270 nan 0.000 0.394 454 K N 1.966 122.432 120.400 0.110 0.000 2.570 454 K HA 0.450 4.760 4.320 -0.016 0.000 0.256 454 K C -1.581 175.010 176.600 -0.016 0.000 0.939 454 K CA -0.635 55.681 56.287 0.048 0.000 0.833 454 K CB 1.732 34.262 32.500 0.049 0.000 1.318 454 K HN 0.807 nan 8.250 nan 0.000 0.433 455 I N 0.565 120.992 120.570 -0.239 0.000 2.525 455 I HA 0.610 4.770 4.170 -0.016 0.000 0.301 455 I C -0.700 175.342 176.117 -0.125 0.000 0.992 455 I CA -1.171 59.917 61.300 -0.354 0.000 1.162 455 I CB 1.943 39.552 38.000 -0.652 0.000 1.332 455 I HN 0.117 nan 8.210 nan 0.000 0.458 456 V N 6.157 126.019 119.914 -0.086 0.000 2.417 456 V HA 0.528 4.638 4.120 -0.016 0.000 0.291 456 V C -0.058 175.982 176.094 -0.089 0.000 1.024 456 V CA -0.329 61.946 62.300 -0.041 0.000 0.861 456 V CB 1.591 33.426 31.823 0.020 0.000 0.985 456 V HN 0.564 nan 8.190 nan 0.000 0.436 457 I N 3.278 123.805 120.570 -0.072 0.000 2.545 457 I HA 0.372 4.533 4.170 -0.016 0.000 0.292 457 I C -0.301 175.786 176.117 -0.050 0.000 1.040 457 I CA -0.512 60.744 61.300 -0.073 0.000 1.068 457 I CB 2.167 40.130 38.000 -0.061 0.000 1.251 457 I HN 0.560 nan 8.210 nan 0.000 0.424 458 D N 4.580 124.952 120.400 -0.047 0.000 2.348 458 D HA 0.172 4.802 4.640 -0.016 0.000 0.253 458 D C 0.785 177.095 176.300 0.018 0.000 1.161 458 D CA 0.060 54.065 54.000 0.007 0.000 0.876 458 D CB 1.920 42.750 40.800 0.050 0.000 1.160 458 D HN 0.722 nan 8.370 nan 0.000 0.459 459 A N 5.142 127.980 122.820 0.029 0.000 2.067 459 A HA -0.129 4.181 4.320 -0.016 0.000 0.219 459 A C 1.894 179.489 177.584 0.018 0.000 1.158 459 A CA 0.983 53.031 52.037 0.018 0.000 0.661 459 A CB 0.065 19.076 19.000 0.019 0.000 0.801 459 A HN 0.466 nan 8.150 nan 0.000 0.452 460 K N -0.709 119.708 120.400 0.028 0.000 2.121 460 K HA -0.010 4.300 4.320 -0.016 0.000 0.203 460 K C 2.171 178.782 176.600 0.020 0.000 1.041 460 K CA 1.785 58.085 56.287 0.022 0.000 0.969 460 K CB -1.165 31.349 32.500 0.023 0.000 0.799 460 K HN 0.602 nan 8.250 nan 0.000 0.456 461 T N -1.207 113.364 114.554 0.028 0.000 3.055 461 T HA 0.055 4.396 4.350 -0.016 0.000 0.265 461 T C 0.690 175.395 174.700 0.008 0.000 1.111 461 T CA 0.208 62.321 62.100 0.021 0.000 1.118 461 T CB -0.020 68.868 68.868 0.033 0.000 0.909 461 T HN 0.271 nan 8.240 nan 0.000 0.501 462 R N 0.184 120.686 120.500 0.004 0.000 3.989 462 R HA -0.119 4.211 4.340 -0.016 0.000 0.377 462 R C -0.390 175.896 176.300 -0.023 0.000 1.158 462 R CA 0.889 56.984 56.100 -0.009 0.000 1.035 462 R CB -1.967 28.329 30.300 -0.007 0.000 1.557 462 R HN 0.479 nan 8.270 nan 0.000 0.551 463 K N 1.191 121.577 120.400 -0.024 0.000 2.237 463 K HA 0.300 4.610 4.320 -0.016 0.000 0.270 463 K C 0.296 176.850 176.600 -0.076 0.000 1.015 463 K CA -0.322 55.938 56.287 -0.044 0.000 0.949 463 K CB 1.292 33.771 32.500 -0.035 0.000 0.976 463 K HN -0.173 nan 8.250 nan 0.000 0.472 464 V N 5.338 125.196 119.914 -0.093 0.000 2.455 464 V HA 0.012 4.123 4.120 -0.016 0.000 0.273 464 V C 1.109 177.119 176.094 -0.140 0.000 1.045 464 V CA 0.160 62.381 62.300 -0.132 0.000 0.976 464 V CB 0.461 32.187 31.823 -0.161 0.000 0.993 464 V HN 0.685 nan 8.190 nan 0.000 0.475 465 L N 4.239 125.371 121.223 -0.152 0.000 2.556 465 L HA 0.519 4.849 4.340 -0.016 0.000 0.226 465 L C 1.002 177.797 176.870 -0.124 0.000 1.089 465 L CA 0.528 55.270 54.840 -0.163 0.000 0.864 465 L CB 0.259 42.171 42.059 -0.244 0.000 1.067 465 L HN 0.782 nan 8.230 nan 0.000 0.477 466 G N -0.264 108.458 108.800 -0.130 0.000 2.667 466 G HA2 0.679 4.629 3.960 -0.016 0.000 0.294 466 G HA3 0.679 4.629 3.960 -0.016 0.000 0.294 466 G C -2.068 172.655 174.900 -0.295 0.000 1.467 466 G CA 0.072 45.090 45.100 -0.137 0.000 0.852 466 G HN -0.004 nan 8.290 nan 0.000 0.521 467 A N 1.324 123.825 122.820 -0.531 0.000 2.515 467 A HA 0.957 5.267 4.320 -0.016 0.000 0.298 467 A C -1.239 176.143 177.584 -0.336 0.000 1.059 467 A CA -0.756 51.011 52.037 -0.451 0.000 0.698 467 A CB 1.628 20.307 19.000 -0.535 0.000 1.289 467 A HN 0.894 nan 8.150 nan 0.000 0.404 468 H N 1.582 120.971 119.070 0.532 0.000 3.026 468 H HA 0.455 5.002 4.556 -0.016 0.000 0.352 468 H C -1.748 173.916 175.328 0.560 0.000 1.090 468 H CA -0.388 55.977 56.048 0.529 0.000 1.268 468 H CB 1.890 31.849 29.762 0.328 0.000 1.816 468 H HN 0.828 nan 8.280 nan 0.000 0.518 469 H N 1.906 121.192 119.070 0.360 0.000 3.026 469 H HA 0.343 4.890 4.556 -0.016 0.000 0.352 469 H C -1.853 173.500 175.328 0.041 0.000 1.090 469 H CA -0.419 55.725 56.048 0.160 0.000 1.268 469 H CB 1.850 31.685 29.762 0.121 0.000 1.816 469 H HN 0.369 nan 8.280 nan 0.000 0.518 470 V N 4.983 124.651 119.914 -0.411 0.000 2.444 470 V HA 0.696 4.806 4.120 -0.016 0.000 0.294 470 V C 0.611 176.354 176.094 -0.584 0.000 1.022 470 V CA 0.374 62.484 62.300 -0.316 0.000 0.850 470 V CB 0.952 32.647 31.823 -0.213 0.000 0.992 470 V HN 1.055 nan 8.190 nan 0.000 0.426 471 G N 4.029 112.649 108.800 -0.301 0.000 2.579 471 G HA2 0.244 4.195 3.960 -0.016 0.000 0.080 471 G HA3 0.244 4.195 3.960 -0.016 0.000 0.080 471 G C -1.796 172.873 174.900 -0.384 0.000 1.040 471 G CA -0.339 44.622 45.100 -0.232 0.000 1.118 471 G HN 0.442 nan 8.290 nan 0.000 0.485 472 Y N -0.597 119.939 120.300 0.393 0.000 2.571 472 Y HA 0.509 5.050 4.550 -0.015 0.000 0.341 472 Y C 0.907 176.877 175.900 0.115 0.000 1.076 472 Y CA 0.261 58.505 58.100 0.240 0.000 1.029 472 Y CB 2.411 40.999 38.460 0.213 0.000 1.308 472 Y HN 1.932 nan 8.280 nan 0.000 0.461 473 G N 0.212 109.122 108.800 0.184 0.000 2.148 473 G HA2 -0.248 3.702 3.960 -0.016 0.000 0.254 473 G HA3 -0.248 3.702 3.960 -0.016 0.000 0.254 473 G C 0.568 175.414 174.900 -0.090 0.000 0.981 473 G CA 0.619 45.746 45.100 0.044 0.000 0.670 473 G HN 1.170 nan 8.290 nan 0.000 0.528 474 A N -0.471 122.209 122.820 -0.234 0.000 2.167 474 A HA 0.508 4.818 4.320 -0.016 0.000 0.208 474 A C 1.878 179.369 177.584 -0.155 0.000 1.198 474 A CA 1.700 53.541 52.037 -0.327 0.000 0.863 474 A CB -0.133 18.299 19.000 -0.946 0.000 0.904 474 A HN 0.465 nan 8.150 nan 0.000 0.484 475 K N 0.430 120.676 120.400 -0.257 0.000 2.034 475 K HA -0.299 4.011 4.320 -0.016 0.000 0.214 475 K C 1.570 178.067 176.600 -0.171 0.000 1.051 475 K CA 2.281 58.373 56.287 -0.325 0.000 0.931 475 K CB -0.298 31.894 32.500 -0.513 0.000 0.715 475 K HN 0.394 nan 8.250 nan 0.000 0.446 476 D N -0.684 119.650 120.400 -0.110 0.000 2.144 476 D HA -0.108 4.522 4.640 -0.016 0.000 0.199 476 D C 1.668 178.009 176.300 0.069 0.000 0.984 476 D CA 1.348 55.328 54.000 -0.033 0.000 0.834 476 D CB -0.018 40.808 40.800 0.042 0.000 0.955 476 D HN 0.402 nan 8.370 nan 0.000 0.465 477 A N -0.553 122.347 122.820 0.134 0.000 1.933 477 A HA -0.121 4.189 4.320 -0.016 0.000 0.218 477 A C 1.860 179.551 177.584 0.180 0.000 1.175 477 A CA 0.838 52.996 52.037 0.202 0.000 0.628 477 A CB -0.934 18.140 19.000 0.125 0.000 0.814 477 A HN 0.265 nan 8.150 nan 0.000 0.444 478 F N 0.486 120.389 119.950 -0.078 0.000 2.216 478 F HA -0.178 4.339 4.527 -0.017 0.000 0.300 478 F C 2.602 178.314 175.800 -0.146 0.000 1.085 478 F CA 1.496 59.444 58.000 -0.087 0.000 1.326 478 F CB -0.686 38.252 39.000 -0.103 0.000 1.027 478 F HN 0.350 nan 8.300 nan 0.000 0.497 479 Q N -1.218 118.517 119.800 -0.109 0.000 2.096 479 Q HA -0.237 4.093 4.340 -0.016 0.000 0.204 479 Q C 1.973 177.768 176.000 -0.342 0.000 0.982 479 Q CA 2.279 57.877 55.803 -0.343 0.000 0.850 479 Q CB -0.488 27.835 28.738 -0.691 0.000 0.901 479 Q HN 0.501 nan 8.270 nan 0.000 0.422 480 Y N -0.495 119.797 120.300 -0.014 0.000 2.301 480 Y HA -0.076 4.463 4.550 -0.017 0.000 0.295 480 Y C 2.065 177.934 175.900 -0.051 0.000 1.119 480 Y CA 0.060 58.145 58.100 -0.025 0.000 1.162 480 Y CB -0.128 38.321 38.460 -0.018 0.000 1.046 480 Y HN 0.071 nan 8.280 nan 0.000 0.538 481 L N 1.078 122.331 121.223 0.051 0.000 2.042 481 L HA -0.260 4.070 4.340 -0.016 0.000 0.210 481 L C 1.906 178.711 176.870 -0.108 0.000 1.076 481 L CA 1.895 56.694 54.840 -0.068 0.000 0.749 481 L CB -0.919 41.018 42.059 -0.202 0.000 0.893 481 L HN 0.187 nan 8.230 nan 0.000 0.432 482 N N -0.890 117.740 118.700 -0.117 0.000 2.094 482 N HA -0.192 4.538 4.740 -0.016 0.000 0.191 482 N C 1.720 177.194 175.510 -0.059 0.000 1.023 482 N CA 1.776 54.766 53.050 -0.099 0.000 0.857 482 N CB -0.233 38.205 38.487 -0.081 0.000 1.013 482 N HN 0.284 nan 8.380 nan 0.000 0.426 483 V N 0.586 120.483 119.914 -0.028 0.000 2.407 483 V HA -0.192 3.918 4.120 -0.016 0.000 0.248 483 V C 2.259 178.352 176.094 -0.001 0.000 1.055 483 V CA 1.295 63.595 62.300 0.000 0.000 1.049 483 V CB -0.530 31.316 31.823 0.039 0.000 0.662 483 V HN 0.329 nan 8.190 nan 0.000 0.455 484 L N -0.746 120.474 121.223 -0.005 0.000 2.027 484 L HA -0.135 4.195 4.340 -0.016 0.000 0.206 484 L C 2.359 179.210 176.870 -0.032 0.000 1.074 484 L CA 1.594 56.427 54.840 -0.012 0.000 0.745 484 L CB -0.472 41.581 42.059 -0.011 0.000 0.898 484 L HN 0.235 nan 8.230 nan 0.000 0.433 485 I N -0.209 120.327 120.570 -0.058 0.000 2.163 485 I HA -0.318 3.843 4.170 -0.016 0.000 0.243 485 I C 2.484 178.571 176.117 -0.051 0.000 1.085 485 I CA 1.456 62.712 61.300 -0.072 0.000 1.347 485 I CB -0.363 37.570 38.000 -0.112 0.000 1.044 485 I HN 0.211 nan 8.210 nan 0.000 0.408 486 K N 0.430 120.805 120.400 -0.040 0.000 2.209 486 K HA -0.190 4.120 4.320 -0.016 0.000 0.204 486 K C 1.938 178.530 176.600 -0.012 0.000 1.048 486 K CA 1.104 57.376 56.287 -0.025 0.000 0.940 486 K CB -0.169 32.321 32.500 -0.016 0.000 0.729 486 K HN 0.467 nan 8.250 nan 0.000 0.451 487 Q N -0.547 119.248 119.800 -0.010 0.000 2.472 487 Q HA -0.004 4.326 4.340 -0.016 0.000 0.208 487 Q C 0.517 176.513 176.000 -0.007 0.000 0.958 487 Q CA 0.533 56.334 55.803 -0.002 0.000 0.932 487 Q CB 0.555 29.294 28.738 0.002 0.000 1.007 487 Q HN 0.530 nan 8.270 nan 0.000 0.508 488 G N 0.970 109.760 108.800 -0.017 0.000 2.145 488 G HA2 -0.206 3.744 3.960 -0.016 0.000 0.176 488 G HA3 -0.206 3.744 3.960 -0.016 0.000 0.176 488 G C -0.381 174.504 174.900 -0.024 0.000 1.013 488 G CA -0.478 44.612 45.100 -0.018 0.000 0.689 488 G HN 0.221 nan 8.290 nan 0.000 0.506 489 L N 2.686 123.889 121.223 -0.034 0.000 2.601 489 L HA 0.495 4.826 4.340 -0.016 0.000 0.277 489 L C 1.302 178.147 176.870 -0.042 0.000 1.219 489 L CA 1.324 56.142 54.840 -0.037 0.000 0.915 489 L CB 0.313 42.342 42.059 -0.051 0.000 1.160 489 L HN 0.562 nan 8.230 nan 0.000 0.494 490 T N 1.163 115.698 114.554 -0.031 0.000 2.944 490 T HA 0.283 4.623 4.350 -0.016 0.000 0.284 490 T C 1.043 175.724 174.700 -0.032 0.000 1.010 490 T CA -0.192 61.890 62.100 -0.031 0.000 1.025 490 T CB 1.368 70.225 68.868 -0.018 0.000 1.079 490 T HN 0.417 nan 8.240 nan 0.000 0.516 491 V N 0.812 120.707 119.914 -0.032 0.000 2.490 491 V HA -0.164 3.947 4.120 -0.016 0.000 0.250 491 V C 1.945 178.033 176.094 -0.010 0.000 1.061 491 V CA 2.247 64.531 62.300 -0.026 0.000 1.064 491 V CB -0.968 30.839 31.823 -0.026 0.000 0.670 491 V HN 0.912 nan 8.190 nan 0.000 0.461 492 D N -0.375 120.019 120.400 -0.009 0.000 2.097 492 D HA -0.221 4.409 4.640 -0.016 0.000 0.195 492 D C 1.999 178.298 176.300 -0.001 0.000 0.989 492 D CA 1.866 55.864 54.000 -0.003 0.000 0.827 492 D CB -0.071 40.727 40.800 -0.004 0.000 0.966 492 D HN 0.624 nan 8.370 nan 0.000 0.456 493 E N 0.286 120.483 120.200 -0.005 0.000 2.106 493 E HA -0.134 4.207 4.350 -0.016 0.000 0.192 493 E C 2.093 178.694 176.600 0.002 0.000 0.984 493 E CA 0.172 56.571 56.400 -0.003 0.000 0.806 493 E CB 0.019 29.715 29.700 -0.006 0.000 0.750 493 E HN 0.061 nan 8.360 nan 0.000 0.458 494 L N 0.560 121.783 121.223 0.000 0.000 2.027 494 L HA -0.029 4.301 4.340 -0.016 0.000 0.206 494 L C 2.220 179.107 176.870 0.029 0.000 1.074 494 L CA 2.181 57.029 54.840 0.014 0.000 0.745 494 L CB -0.996 41.066 42.059 0.004 0.000 0.898 494 L HN 0.111 nan 8.230 nan 0.000 0.433 495 G N -1.445 107.369 108.800 0.023 0.000 2.462 495 G HA2 -0.262 3.688 3.960 -0.016 0.000 0.220 495 G HA3 -0.262 3.688 3.960 -0.016 0.000 0.220 495 G C 1.313 176.224 174.900 0.018 0.000 1.121 495 G CA 0.788 45.903 45.100 0.025 0.000 0.758 495 G HN 0.428 nan 8.290 nan 0.000 0.559 496 D N -0.043 120.365 120.400 0.013 0.000 2.349 496 D HA 0.120 4.750 4.640 -0.016 0.000 0.224 496 D C 1.357 177.664 176.300 0.010 0.000 1.029 496 D CA 0.059 54.064 54.000 0.008 0.000 0.879 496 D CB 0.087 40.890 40.800 0.004 0.000 0.906 496 D HN 0.302 nan 8.370 nan 0.000 0.528 497 M N 0.385 119.996 119.600 0.017 0.000 2.197 497 M HA 0.081 4.551 4.480 -0.016 0.000 0.305 497 M C 0.077 176.389 176.300 0.020 0.000 1.162 497 M CA -0.156 55.154 55.300 0.017 0.000 1.099 497 M CB 0.779 33.393 32.600 0.023 0.000 1.430 497 M HN -0.283 nan 8.290 nan 0.000 0.481 498 D N 2.635 123.045 120.400 0.017 0.000 2.339 498 D HA 0.075 4.705 4.640 -0.016 0.000 0.241 498 D C -0.064 176.257 176.300 0.035 0.000 1.183 498 D CA -0.055 53.958 54.000 0.021 0.000 0.859 498 D CB 0.427 41.235 40.800 0.013 0.000 1.067 498 D HN 0.429 nan 8.370 nan 0.000 0.484 499 E N 2.361 122.592 120.200 0.052 0.000 2.374 499 E HA 0.138 4.478 4.350 -0.016 0.000 0.260 499 E C -0.529 176.128 176.600 0.096 0.000 1.101 499 E CA -0.396 56.055 56.400 0.085 0.000 0.907 499 E CB 1.341 31.118 29.700 0.128 0.000 1.014 499 E HN 0.365 nan 8.360 nan 0.000 0.427 500 L N 3.066 124.354 121.223 0.108 0.000 2.435 500 L HA 0.307 4.637 4.340 -0.016 0.000 0.253 500 L C -0.355 176.605 176.870 0.150 0.000 1.087 500 L CA -0.795 54.106 54.840 0.102 0.000 0.950 500 L CB -0.003 42.084 42.059 0.047 0.000 1.304 500 L HN 0.450 nan 8.230 nan 0.000 0.453 501 F N 2.135 122.107 119.950 0.036 0.000 2.471 501 F HA 0.271 4.789 4.527 -0.016 0.000 0.353 501 F C 0.139 175.969 175.800 0.049 0.000 1.113 501 F CA -0.149 57.883 58.000 0.054 0.000 1.262 501 F CB 0.817 39.841 39.000 0.039 0.000 1.146 501 F HN 0.138 nan 8.300 nan 0.000 0.578 502 L N 5.756 126.705 121.223 -0.456 0.000 2.319 502 L HA 0.177 4.507 4.340 -0.016 0.000 0.280 502 L C -0.512 176.178 176.870 -0.301 0.000 1.099 502 L CA -0.102 54.148 54.840 -0.983 0.000 0.828 502 L CB 0.381 41.992 42.059 -0.748 0.000 1.150 502 L HN 0.602 nan 8.230 nan 0.000 0.442 503 N N 3.760 122.406 118.700 -0.089 0.000 2.399 503 N HA 0.441 5.171 4.740 -0.016 0.000 0.295 503 N C -2.435 172.986 175.510 -0.148 0.000 1.048 503 N CA -2.397 50.645 53.050 -0.014 0.000 0.886 503 N CB 0.950 39.482 38.487 0.076 0.000 1.185 503 N HN 0.127 nan 8.380 nan 0.000 0.487 504 P HA -0.137 nan 4.420 nan 0.000 0.216 504 P C 0.035 177.119 177.300 -0.360 0.000 1.157 504 P CA 1.929 64.926 63.100 -0.172 0.000 0.880 504 P CB -0.080 31.535 31.700 -0.142 0.000 0.791 505 T N -2.723 111.558 114.554 -0.456 0.000 2.799 505 T HA 0.223 4.563 4.350 -0.016 0.000 0.286 505 T C 0.499 174.841 174.700 -0.597 0.000 0.973 505 T CA -0.499 61.142 62.100 -0.765 0.000 1.035 505 T CB 0.419 68.691 68.868 -0.995 0.000 0.932 505 T HN 0.147 nan 8.240 nan 0.000 0.469 506 H N 2.185 121.042 119.070 -0.355 0.000 2.529 506 H HA 0.197 4.743 4.556 -0.017 0.000 0.277 506 H C 0.890 176.263 175.328 0.074 0.000 1.004 506 H CA -0.807 55.216 56.048 -0.042 0.000 1.167 506 H CB -0.184 29.611 29.762 0.054 0.000 1.445 506 H HN 0.591 nan 8.280 nan 0.000 0.554 507 F N 0.909 120.931 119.950 0.120 0.000 2.147 507 F HA -0.203 4.315 4.527 -0.016 0.000 0.301 507 F C 2.321 178.151 175.800 0.050 0.000 1.084 507 F CA 0.585 58.619 58.000 0.058 0.000 1.268 507 F CB -1.103 37.898 39.000 0.001 0.000 1.009 507 F HN 0.154 nan 8.300 nan 0.000 0.486 508 I N 0.101 120.811 120.570 0.234 0.000 2.113 508 I HA -0.285 3.876 4.170 -0.016 0.000 0.238 508 I C 2.782 178.964 176.117 0.108 0.000 1.070 508 I CA 1.652 63.037 61.300 0.142 0.000 1.332 508 I CB -0.627 37.436 38.000 0.105 0.000 1.044 508 I HN 0.183 nan 8.210 nan 0.000 0.402 509 Q N 1.162 121.027 119.800 0.109 0.000 2.172 509 Q HA -0.129 4.201 4.340 -0.016 0.000 0.200 509 Q C 2.128 178.160 176.000 0.053 0.000 0.964 509 Q CA 1.487 57.322 55.803 0.052 0.000 0.855 509 Q CB -0.549 28.194 28.738 0.008 0.000 0.918 509 Q HN 0.519 nan 8.270 nan 0.000 0.444 510 L N 1.105 122.390 121.223 0.102 0.000 2.072 510 L HA -0.084 4.246 4.340 -0.016 0.000 0.205 510 L C 2.601 179.513 176.870 0.070 0.000 1.079 510 L CA 1.091 55.986 54.840 0.090 0.000 0.752 510 L CB -0.495 41.650 42.059 0.144 0.000 0.906 510 L HN 0.157 nan 8.230 nan 0.000 0.436 511 S N -0.258 115.493 115.700 0.084 0.000 2.374 511 S HA -0.243 4.218 4.470 -0.016 0.000 0.227 511 S C 2.079 176.696 174.600 0.028 0.000 1.037 511 S CA 1.429 59.657 58.200 0.046 0.000 1.024 511 S CB -0.317 62.909 63.200 0.044 0.000 0.861 511 S HN 0.333 nan 8.310 nan 0.000 0.456 512 R N 0.740 121.257 120.500 0.029 0.000 2.096 512 R HA 0.004 4.334 4.340 -0.016 0.000 0.235 512 R C 2.049 178.353 176.300 0.006 0.000 1.127 512 R CA 1.010 57.117 56.100 0.013 0.000 0.968 512 R CB -0.334 29.971 30.300 0.007 0.000 0.861 512 R HN 0.372 nan 8.270 nan 0.000 0.440 513 L N 0.035 121.263 121.223 0.007 0.000 2.265 513 L HA -0.131 4.199 4.340 -0.016 0.000 0.215 513 L C 2.190 179.062 176.870 0.003 0.000 1.117 513 L CA 0.981 55.822 54.840 0.001 0.000 0.782 513 L CB -0.129 41.931 42.059 0.002 0.000 0.914 513 L HN 0.108 nan 8.230 nan 0.000 0.441 514 R N -0.906 119.598 120.500 0.007 0.000 2.279 514 R HA 0.248 4.579 4.340 -0.016 0.000 0.195 514 R C 1.959 178.261 176.300 0.003 0.000 0.905 514 R CA 0.810 56.914 56.100 0.006 0.000 1.044 514 R CB -0.162 30.143 30.300 0.008 0.000 1.056 514 R HN 0.153 nan 8.270 nan 0.000 0.535 515 A N 0.532 123.354 122.820 0.003 0.000 2.168 515 A HA 0.061 4.371 4.320 -0.016 0.000 0.215 515 A C 1.993 179.577 177.584 0.000 0.000 1.152 515 A CA 1.251 53.289 52.037 0.001 0.000 0.716 515 A CB -0.589 18.412 19.000 0.001 0.000 0.794 515 A HN 0.305 nan 8.150 nan 0.000 0.465 516 G N -0.630 108.170 108.800 -0.000 0.000 2.559 516 G HA2 0.113 4.063 3.960 -0.016 0.000 0.216 516 G HA3 0.113 4.063 3.960 -0.016 0.000 0.216 516 G C 0.629 175.528 174.900 -0.000 0.000 1.126 516 G CA 0.736 45.835 45.100 -0.001 0.000 0.778 516 G HN 0.420 nan 8.290 nan 0.000 0.543 517 S N -0.266 115.435 115.700 0.000 0.000 2.508 517 S HA 0.314 4.774 4.470 -0.016 0.000 0.284 517 S C 0.972 175.572 174.600 0.001 0.000 1.192 517 S CA -0.695 57.505 58.200 0.001 0.000 1.070 517 S CB 1.949 65.150 63.200 0.001 0.000 1.004 517 S HN 0.237 nan 8.310 nan 0.000 0.493 518 K N 1.662 122.062 120.400 0.001 0.000 2.148 518 K HA 0.008 4.318 4.320 -0.016 0.000 0.204 518 K C -0.147 176.454 176.600 0.002 0.000 1.050 518 K CA 0.804 57.092 56.287 0.001 0.000 0.942 518 K CB -0.020 32.480 32.500 0.001 0.000 0.724 518 K HN 0.432 nan 8.250 nan 0.000 0.446 519 N N 1.628 120.329 118.700 0.002 0.000 2.501 519 N HA 0.202 4.933 4.740 -0.016 0.000 0.245 519 N C -0.537 174.975 175.510 0.003 0.000 0.974 519 N CA -0.151 52.901 53.050 0.003 0.000 0.941 519 N CB 1.290 39.779 38.487 0.004 0.000 1.122 519 N HN 0.000 nan 8.380 nan 0.000 0.507 520 L N 1.576 122.801 121.223 0.003 0.000 2.439 520 L HA 0.338 4.668 4.340 -0.016 0.000 0.269 520 L C 0.147 177.020 176.870 0.004 0.000 1.179 520 L CA -0.285 54.557 54.840 0.003 0.000 0.828 520 L CB 0.707 42.766 42.059 0.000 0.000 1.106 520 L HN 0.060 nan 8.230 nan 0.000 0.467 521 V N 1.512 121.429 119.914 0.005 0.000 2.789 521 V HA 0.273 4.383 4.120 -0.016 0.000 0.311 521 V C -0.036 176.063 176.094 0.007 0.000 1.073 521 V CA -0.697 61.606 62.300 0.007 0.000 0.921 521 V CB 2.202 34.029 31.823 0.007 0.000 1.009 521 V HN 0.831 nan 8.190 nan 0.000 0.426 522 S N 3.536 119.241 115.700 0.009 0.000 2.573 522 S HA 0.453 4.913 4.470 -0.016 0.000 0.277 522 S C -0.247 174.362 174.600 0.015 0.000 1.346 522 S CA 0.009 58.216 58.200 0.012 0.000 1.034 522 S CB 0.783 63.992 63.200 0.015 0.000 0.879 522 S HN 0.519 nan 8.310 nan 0.000 0.528 523 L N 0.000 121.234 121.223 0.018 0.000 2.949 523 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 523 L CA 0.000 54.853 54.840 0.022 0.000 0.813 523 L CB 0.000 42.074 42.059 0.025 0.000 0.961 523 L HN 0.000 nan 8.230 nan 0.000 0.502