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 3nta_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKILIIGGVA GGASAAARAR RLSETAEIIX FERGEYVSFA NCGLPYHISG DATA SEQUENCE EIAQRSALVL QTPESFKARF NVEVRVKHEV VAIDRAAKLV TVRRLLDGSE DATA SEQUENCE YQESYDTLLL SPGAAPIVPP IPGVDNPLTH SLRNIPDXDR ILQTIQXNNV DATA SEQUENCE EHATVVGGGF IGLEXXESLH HLGIKTTLLE LADQVXTPVD REXAGFAHQA DATA SEQUENCE IRDQGVDLRL GTALSEVSYQ VQTHVASDAA GEDTAHQHIK GHLSLTLSNG DATA SEQUENCE ELLETDLLIX AIGVRPETQL ARDAGLAIGE LGGIKVNAXX QTSDPAIYAV DATA SEQUENCE GDAVEEQDFV TGQACLVPLA GPANRQGRXA ADNXFGREER YQGTQGTAIC DATA SEQUENCE KVFDLAVGAT GKNEKQLKQA GIAFEKVYVH TASHASYYPG AEVVSFKLLF DATA SEQUENCE DPVKGTIFGA QAVGKDGIDK RIDVXAVAQR AGXTVEQLQH LELSYAPPYG DATA SEQUENCE SAKDVINQAA FVASNIIKGD ATPIHFDQID NLSEDQLLLD VRNPGELQNG DATA SEQUENCE GLEGAVNIPV DELRDRXHEL PKDKEIIIFC QVGLRGNVAY RQLVNNGYRA DATA SEQUENCE RNLIGGYRTY KFAS 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 0.000 176.624 176.600 0.040 0.000 0.988 2 K CA 0.000 56.305 56.287 0.030 0.000 0.838 2 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 3 K N 5.637 126.063 120.400 0.042 0.000 2.263 3 K HA 0.407 4.728 4.320 0.002 0.000 0.272 3 K C -0.916 175.727 176.600 0.072 0.000 1.033 3 K CA -0.503 55.824 56.287 0.066 0.000 0.884 3 K CB 0.585 33.135 32.500 0.083 0.000 1.107 3 K HN 0.452 nan 8.250 nan 0.000 0.460 4 I N 6.075 126.673 120.570 0.047 0.000 2.362 4 I HA 0.299 4.470 4.170 0.002 0.000 0.289 4 I C -0.568 175.562 176.117 0.022 0.000 0.994 4 I CA -0.749 60.561 61.300 0.016 0.000 1.158 4 I CB 1.379 39.368 38.000 -0.018 0.000 1.315 4 I HN 0.385 nan 8.210 nan 0.000 0.451 5 L N 7.258 128.500 121.223 0.031 0.000 2.341 5 L HA 0.629 4.970 4.340 0.002 0.000 0.278 5 L C -0.650 176.235 176.870 0.025 0.000 1.005 5 L CA -0.683 54.201 54.840 0.075 0.000 0.818 5 L CB 2.097 44.283 42.059 0.212 0.000 1.259 5 L HN 0.483 nan 8.230 nan 0.000 0.418 6 I N 4.023 124.614 120.570 0.035 0.000 2.436 6 I HA 0.410 4.581 4.170 0.002 0.000 0.289 6 I C -0.446 175.753 176.117 0.137 0.000 1.010 6 I CA -0.470 60.843 61.300 0.021 0.000 1.098 6 I CB 2.503 40.465 38.000 -0.062 0.000 1.266 6 I HN 0.427 nan 8.210 nan 0.000 0.434 7 I N 5.397 126.030 120.570 0.105 0.000 2.307 7 I HA 0.585 4.756 4.170 0.002 0.000 0.289 7 I C 0.418 176.575 176.117 0.068 0.000 1.021 7 I CA -0.137 61.239 61.300 0.126 0.000 1.224 7 I CB 1.238 39.261 38.000 0.038 0.000 1.376 7 I HN 0.848 nan 8.210 nan 0.000 0.470 8 G N 3.714 112.563 108.800 0.082 0.000 3.367 8 G HA2 0.031 3.992 3.960 0.002 0.000 0.686 8 G HA3 0.031 3.992 3.960 0.002 0.000 0.686 8 G C -0.061 174.845 174.900 0.010 0.000 1.146 8 G CA -0.458 44.671 45.100 0.047 0.000 0.913 8 G HN 0.963 nan 8.290 nan 0.000 0.554 9 G N 0.515 109.329 108.800 0.024 0.000 4.044 9 G HA2 0.617 4.578 3.960 0.002 0.000 0.297 9 G HA3 0.617 4.578 3.960 0.002 0.000 0.297 9 G C 0.754 175.653 174.900 -0.003 0.000 1.101 9 G CA 0.765 45.848 45.100 -0.027 0.000 0.884 9 G HN 1.077 nan 8.290 nan 0.000 0.538 10 V N 0.477 120.372 119.914 -0.030 0.000 6.536 10 V HA 0.551 4.672 4.120 0.002 0.000 0.272 10 V C 2.420 178.453 176.094 -0.101 0.000 1.632 10 V CA 0.549 62.776 62.300 -0.121 0.000 0.586 10 V CB -0.184 31.503 31.823 -0.227 0.000 1.502 10 V HN 0.161 nan 8.190 nan 0.000 0.368 11 A N 0.091 122.832 122.820 -0.131 0.000 1.902 11 A HA -0.001 4.320 4.320 0.002 0.000 0.217 11 A C 2.059 179.610 177.584 -0.055 0.000 1.181 11 A CA 2.238 54.221 52.037 -0.090 0.000 0.623 11 A CB -1.245 17.698 19.000 -0.095 0.000 0.818 11 A HN 0.887 nan 8.150 nan 0.000 0.443 12 G N -1.089 107.680 108.800 -0.052 0.000 2.471 12 G HA2 0.222 4.183 3.960 0.002 0.000 0.211 12 G HA3 0.222 4.183 3.960 0.002 0.000 0.211 12 G C 1.549 176.424 174.900 -0.041 0.000 1.194 12 G CA 0.994 46.068 45.100 -0.043 0.000 0.816 12 G HN 0.648 nan 8.290 nan 0.000 0.545 13 G N 1.292 110.067 108.800 -0.042 0.000 2.446 13 G HA2 0.004 3.965 3.960 0.002 0.000 0.217 13 G HA3 0.004 3.965 3.960 0.002 0.000 0.217 13 G C 2.075 176.930 174.900 -0.075 0.000 1.168 13 G CA 1.842 46.909 45.100 -0.055 0.000 0.771 13 G HN 0.657 nan 8.290 nan 0.000 0.551 14 A N 0.756 123.545 122.820 -0.051 0.000 1.877 14 A HA -0.022 4.299 4.320 0.002 0.000 0.216 14 A C 2.724 180.345 177.584 0.061 0.000 1.186 14 A CA 2.395 54.445 52.037 0.021 0.000 0.620 14 A CB -0.779 18.308 19.000 0.145 0.000 0.822 14 A HN 0.328 nan 8.150 nan 0.000 0.443 15 S N -0.046 115.663 115.700 0.014 0.000 2.383 15 S HA -0.078 4.393 4.470 0.002 0.000 0.229 15 S C 2.263 176.837 174.600 -0.044 0.000 1.030 15 S CA 1.224 59.414 58.200 -0.016 0.000 1.002 15 S CB -0.505 62.680 63.200 -0.024 0.000 0.829 15 S HN 0.818 nan 8.310 nan 0.000 0.467 16 A N 1.317 124.109 122.820 -0.046 0.000 1.972 16 A HA 0.112 4.433 4.320 0.002 0.000 0.219 16 A C 2.290 179.835 177.584 -0.064 0.000 1.169 16 A CA 1.689 53.692 52.037 -0.055 0.000 0.635 16 A CB -0.858 18.106 19.000 -0.060 0.000 0.810 16 A HN 0.524 nan 8.150 nan 0.000 0.446 17 A N -0.422 122.352 122.820 -0.076 0.000 1.898 17 A HA 0.336 4.657 4.320 0.002 0.000 0.214 17 A C 2.477 179.992 177.584 -0.114 0.000 1.183 17 A CA 1.602 53.585 52.037 -0.089 0.000 0.622 17 A CB -0.911 17.973 19.000 -0.194 0.000 0.824 17 A HN 0.939 nan 8.150 nan 0.000 0.444 18 A N -0.081 122.622 122.820 -0.195 0.000 1.898 18 A HA -0.117 4.204 4.320 0.002 0.000 0.216 18 A C 2.173 179.441 177.584 -0.526 0.000 1.181 18 A CA 2.015 53.587 52.037 -0.775 0.000 0.620 18 A CB -0.432 18.036 19.000 -0.886 0.000 0.819 18 A HN 0.421 nan 8.150 nan 0.000 0.442 19 R N 0.268 120.615 120.500 -0.255 0.000 2.096 19 R HA -0.037 4.304 4.340 0.002 0.000 0.235 19 R C 2.080 178.308 176.300 -0.119 0.000 1.127 19 R CA 1.923 57.934 56.100 -0.148 0.000 0.968 19 R CB -0.805 29.447 30.300 -0.081 0.000 0.861 19 R HN 0.401 nan 8.270 nan 0.000 0.440 20 A N 0.051 122.828 122.820 -0.072 0.000 1.898 20 A HA -0.097 4.224 4.320 0.002 0.000 0.216 20 A C 2.175 179.712 177.584 -0.079 0.000 1.181 20 A CA 1.516 53.570 52.037 0.028 0.000 0.620 20 A CB -0.484 18.604 19.000 0.148 0.000 0.819 20 A HN 0.301 nan 8.150 nan 0.000 0.442 21 R N 0.246 120.711 120.500 -0.058 0.000 2.096 21 R HA -0.031 4.310 4.340 0.002 0.000 0.235 21 R C 2.132 178.431 176.300 -0.002 0.000 1.127 21 R CA 1.727 57.832 56.100 0.008 0.000 0.968 21 R CB -0.481 29.905 30.300 0.144 0.000 0.861 21 R HN 0.548 nan 8.270 nan 0.000 0.440 22 R N -0.204 120.279 120.500 -0.028 0.000 2.148 22 R HA -0.033 4.308 4.340 0.002 0.000 0.227 22 R C 2.115 178.348 176.300 -0.112 0.000 1.103 22 R CA 1.374 57.468 56.100 -0.010 0.000 0.983 22 R CB -0.302 30.003 30.300 0.008 0.000 0.874 22 R HN 0.250 nan 8.270 nan 0.000 0.451 23 L N -0.511 120.574 121.223 -0.230 0.000 2.179 23 L HA 0.016 4.357 4.340 0.002 0.000 0.208 23 L C 0.931 177.536 176.870 -0.441 0.000 1.096 23 L CA 0.470 55.073 54.840 -0.396 0.000 0.779 23 L CB 0.114 41.746 42.059 -0.712 0.000 0.922 23 L HN -0.018 nan 8.230 nan 0.000 0.443 24 S N -1.314 114.164 115.700 -0.370 0.000 2.603 24 S HA 0.239 4.710 4.470 0.002 0.000 0.274 24 S C 0.260 174.821 174.600 -0.065 0.000 1.168 24 S CA -0.656 57.404 58.200 -0.233 0.000 0.963 24 S CB 1.381 64.407 63.200 -0.290 0.000 1.078 24 S HN 0.002 nan 8.310 nan 0.000 0.477 25 E N 2.233 122.421 120.200 -0.020 0.000 2.250 25 E HA 0.004 4.355 4.350 0.002 0.000 0.192 25 E C 1.907 178.529 176.600 0.037 0.000 0.986 25 E CA 1.515 57.925 56.400 0.017 0.000 0.849 25 E CB -0.028 29.678 29.700 0.012 0.000 0.797 25 E HN 0.889 nan 8.360 nan 0.000 0.482 26 T N -1.115 113.464 114.554 0.042 0.000 2.985 26 T HA 0.202 4.553 4.350 0.002 0.000 0.266 26 T C 1.179 175.930 174.700 0.085 0.000 1.076 26 T CA 0.469 62.603 62.100 0.057 0.000 1.135 26 T CB -0.086 68.816 68.868 0.058 0.000 0.890 26 T HN 0.073 nan 8.240 nan 0.000 0.480 27 A N 1.484 124.380 122.820 0.126 0.000 2.561 27 A HA 0.248 4.569 4.320 0.002 0.000 0.234 27 A C 0.247 177.895 177.584 0.107 0.000 1.055 27 A CA -0.248 51.883 52.037 0.157 0.000 0.756 27 A CB -0.182 19.000 19.000 0.302 0.000 0.986 27 A HN 0.613 nan 8.150 nan 0.000 0.505 28 E N 1.193 121.445 120.200 0.085 0.000 2.200 28 E HA 0.503 4.854 4.350 0.002 0.000 0.283 28 E C -1.106 175.524 176.600 0.051 0.000 1.015 28 E CA -0.192 56.243 56.400 0.059 0.000 0.819 28 E CB 0.446 30.175 29.700 0.049 0.000 1.081 28 E HN 0.544 nan 8.360 nan 0.000 0.397 29 I N 6.382 126.969 120.570 0.027 0.000 2.439 29 I HA 0.390 4.561 4.170 0.002 0.000 0.285 29 I C -0.334 175.737 176.117 -0.077 0.000 1.021 29 I CA -0.423 60.872 61.300 -0.009 0.000 1.091 29 I CB 1.160 39.165 38.000 0.009 0.000 1.242 29 I HN 0.449 nan 8.210 nan 0.000 0.439 33 E N 2.263 122.582 120.200 0.198 0.000 2.260 33 E HA 0.378 4.729 4.350 0.002 0.000 0.266 33 E C 0.310 177.001 176.600 0.152 0.000 0.887 33 E CA -0.803 55.684 56.400 0.145 0.000 0.777 33 E CB 1.396 31.158 29.700 0.103 0.000 1.205 33 E HN 0.606 nan 8.360 nan 0.000 0.414 34 R N 2.877 123.455 120.500 0.130 0.000 2.115 34 R HA 0.111 4.452 4.340 0.002 0.000 0.226 34 R C 0.759 177.108 176.300 0.081 0.000 1.100 34 R CA 1.063 57.225 56.100 0.103 0.000 0.980 34 R CB -0.281 30.061 30.300 0.069 0.000 0.875 34 R HN 0.375 nan 8.270 nan 0.000 0.445 35 G N 0.437 109.288 108.800 0.084 0.000 2.510 35 G HA2 -0.008 3.953 3.960 0.002 0.000 0.280 35 G HA3 -0.008 3.953 3.960 0.002 0.000 0.280 35 G C 0.089 174.982 174.900 -0.011 0.000 1.386 35 G CA -0.300 44.828 45.100 0.047 0.000 1.047 35 G HN 0.305 nan 8.290 nan 0.000 0.527 36 E N -1.799 118.318 120.200 -0.139 0.000 2.285 36 E HA 0.036 4.386 4.350 0.002 0.000 0.194 36 E C -0.508 175.815 176.600 -0.461 0.000 0.997 36 E CA 0.402 56.562 56.400 -0.399 0.000 0.845 36 E CB 0.069 29.332 29.700 -0.728 0.000 0.782 36 E HN 0.402 nan 8.360 nan 0.000 0.491 37 Y N -0.314 120.020 120.300 0.057 0.000 2.425 37 Y HA 0.362 4.913 4.550 0.002 0.000 0.344 37 Y C -0.402 175.651 175.900 0.254 0.000 0.969 37 Y CA -1.313 56.859 58.100 0.120 0.000 1.052 37 Y CB 1.968 40.453 38.460 0.042 0.000 1.215 37 Y HN -0.211 nan 8.280 nan 0.000 0.451 38 V N -0.947 119.203 119.914 0.394 0.000 2.604 38 V HA 0.740 4.861 4.120 0.002 0.000 0.305 38 V C 0.031 176.323 176.094 0.330 0.000 1.043 38 V CA -1.236 61.256 62.300 0.320 0.000 0.888 38 V CB 1.474 33.402 31.823 0.174 0.000 0.995 38 V HN 0.869 nan 8.190 nan 0.000 0.429 39 S N 2.866 118.692 115.700 0.209 0.000 3.929 39 S HA -0.142 4.329 4.470 0.002 0.000 0.351 39 S C -0.333 174.352 174.600 0.141 0.000 1.021 39 S CA 0.996 59.275 58.200 0.130 0.000 1.049 39 S CB -1.982 61.360 63.200 0.236 0.000 0.872 39 S HN 1.806 nan 8.310 nan 0.000 0.479 40 F N -0.699 119.303 119.950 0.087 0.000 2.377 40 F HA 0.823 5.351 4.527 0.001 0.000 0.328 40 F C 0.398 176.212 175.800 0.024 0.000 1.094 40 F CA -0.951 57.069 58.000 0.034 0.000 1.093 40 F CB 0.778 39.776 39.000 -0.003 0.000 1.214 40 F HN 0.136 nan 8.300 nan 0.000 0.518 41 A N 3.106 126.022 122.820 0.160 0.000 2.906 41 A HA 0.194 4.515 4.320 0.002 0.000 0.289 41 A C 0.708 178.398 177.584 0.177 0.000 1.675 41 A CA -0.519 51.567 52.037 0.082 0.000 1.372 41 A CB -1.627 17.420 19.000 0.080 0.000 1.091 41 A HN 0.879 nan 8.150 nan 0.000 0.579 42 N N 1.159 119.910 118.700 0.085 0.000 2.060 42 N HA -0.237 4.504 4.740 0.002 0.000 0.195 42 N C 1.342 176.964 175.510 0.188 0.000 1.028 42 N CA 2.261 55.442 53.050 0.219 0.000 0.861 42 N CB -0.852 37.701 38.487 0.110 0.000 1.029 42 N HN 0.690 nan 8.380 nan 0.000 0.428 43 C N -0.214 119.167 119.300 0.134 0.000 2.419 43 C HA 0.078 4.539 4.460 0.002 0.000 0.281 43 C C 2.627 177.746 174.990 0.214 0.000 1.336 43 C CA 0.467 59.581 59.018 0.159 0.000 1.770 43 C CB -1.591 26.211 27.740 0.103 0.000 1.929 43 C HN 0.621 nan 8.230 nan 0.000 0.509 44 G N 0.435 109.350 108.800 0.192 0.000 2.650 44 G HA2 0.036 3.997 3.960 0.002 0.000 0.214 44 G HA3 0.036 3.997 3.960 0.002 0.000 0.214 44 G C 1.484 176.524 174.900 0.232 0.000 1.136 44 G CA 0.082 45.328 45.100 0.242 0.000 0.789 44 G HN 0.540 nan 8.290 nan 0.000 0.536 45 L N 0.739 122.063 121.223 0.167 0.000 2.013 45 L HA -0.090 4.251 4.340 0.002 0.000 0.212 45 L C 0.001 176.907 176.870 0.059 0.000 1.073 45 L CA 1.343 56.253 54.840 0.117 0.000 0.753 45 L CB -1.367 40.745 42.059 0.089 0.000 0.890 45 L HN 0.151 nan 8.230 nan 0.000 0.432 46 P HA -0.141 nan 4.420 nan 0.000 0.219 46 P C 1.208 178.381 177.300 -0.212 0.000 1.150 46 P CA 1.324 64.312 63.100 -0.187 0.000 0.814 46 P CB -0.057 31.410 31.700 -0.389 0.000 0.787 47 Y N -1.904 118.419 120.300 0.038 0.000 2.439 47 Y HA -0.133 4.418 4.550 0.002 0.000 0.292 47 Y C 2.651 178.588 175.900 0.061 0.000 1.130 47 Y CA 1.139 59.253 58.100 0.023 0.000 1.254 47 Y CB -1.205 37.263 38.460 0.013 0.000 1.000 47 Y HN 0.128 nan 8.280 nan 0.000 0.554 48 H N -0.092 119.041 119.070 0.104 0.000 2.436 48 H HA -0.020 4.537 4.556 0.001 0.000 0.294 48 H C 1.917 177.266 175.328 0.035 0.000 1.048 48 H CA 1.215 57.298 56.048 0.059 0.000 1.353 48 H CB -0.311 29.471 29.762 0.033 0.000 1.414 48 H HN 0.268 nan 8.280 nan 0.000 0.536 49 I N 0.218 120.732 120.570 -0.092 0.000 2.194 49 I HA -0.294 3.877 4.170 0.002 0.000 0.246 49 I C 2.326 178.391 176.117 -0.086 0.000 1.093 49 I CA 1.752 62.973 61.300 -0.131 0.000 1.355 49 I CB -0.346 37.609 38.000 -0.074 0.000 1.046 49 I HN 0.400 nan 8.210 nan 0.000 0.413 50 S N 0.023 115.711 115.700 -0.020 0.000 2.522 50 S HA 0.132 4.602 4.470 0.002 0.000 0.227 50 S C 1.768 176.429 174.600 0.101 0.000 0.986 50 S CA 0.474 58.718 58.200 0.073 0.000 0.929 50 S CB 0.226 63.461 63.200 0.059 0.000 0.769 50 S HN 0.645 nan 8.310 nan 0.000 0.529 51 G N 0.833 109.640 108.800 0.011 0.000 2.176 51 G HA2 -0.348 3.613 3.960 0.002 0.000 0.253 51 G HA3 -0.348 3.613 3.960 0.002 0.000 0.253 51 G C 0.548 175.501 174.900 0.088 0.000 0.979 51 G CA 0.581 45.706 45.100 0.042 0.000 0.641 51 G HN 0.507 nan 8.290 nan 0.000 0.530 52 E N 0.090 120.333 120.200 0.071 0.000 2.021 52 E HA -0.015 4.336 4.350 0.002 0.000 0.200 52 E C 1.407 178.057 176.600 0.082 0.000 1.015 52 E CA 1.254 57.684 56.400 0.049 0.000 0.824 52 E CB -0.109 29.638 29.700 0.078 0.000 0.762 52 E HN 0.646 nan 8.360 nan 0.000 0.454 53 I N 1.042 121.696 120.570 0.139 0.000 2.406 53 I HA -0.011 4.160 4.170 0.002 0.000 0.293 53 I C 0.913 177.176 176.117 0.243 0.000 1.101 53 I CA -0.169 61.222 61.300 0.152 0.000 1.334 53 I CB 1.189 39.289 38.000 0.166 0.000 1.421 53 I HN 0.187 nan 8.210 nan 0.000 0.513 54 A N 5.396 128.310 122.820 0.156 0.000 2.067 54 A HA -0.038 4.283 4.320 0.002 0.000 0.217 54 A C 1.055 178.762 177.584 0.206 0.000 1.156 54 A CA 0.856 52.995 52.037 0.170 0.000 0.683 54 A CB -0.078 18.980 19.000 0.097 0.000 0.808 54 A HN 0.682 nan 8.150 nan 0.000 0.455 55 Q N -1.167 118.691 119.800 0.096 0.000 2.341 55 Q HA 0.474 4.815 4.340 0.002 0.000 0.268 55 Q C 0.494 176.350 176.000 -0.241 0.000 1.013 55 Q CA -0.317 55.477 55.803 -0.014 0.000 0.798 55 Q CB 1.485 30.215 28.738 -0.015 0.000 1.253 55 Q HN 0.387 nan 8.270 nan 0.000 0.457 56 R N 0.952 121.250 120.500 -0.337 0.000 2.341 56 R HA -0.115 4.226 4.340 0.002 0.000 0.213 56 R C 1.049 177.195 176.300 -0.258 0.000 1.082 56 R CA 1.609 57.410 56.100 -0.499 0.000 1.017 56 R CB 0.224 30.382 30.300 -0.237 0.000 0.860 56 R HN 0.705 nan 8.270 nan 0.000 0.473 57 S N -1.741 113.871 115.700 -0.146 0.000 2.486 57 S HA 0.135 4.605 4.470 0.002 0.000 0.220 57 S C 1.934 176.494 174.600 -0.067 0.000 1.011 57 S CA 0.215 58.367 58.200 -0.079 0.000 0.921 57 S CB 0.559 63.739 63.200 -0.033 0.000 0.785 57 S HN 0.298 nan 8.310 nan 0.000 0.517 58 A N 1.924 124.698 122.820 -0.078 0.000 2.125 58 A HA 0.207 4.528 4.320 0.002 0.000 0.219 58 A C 1.952 179.510 177.584 -0.045 0.000 1.156 58 A CA 0.929 52.935 52.037 -0.052 0.000 0.671 58 A CB -0.812 18.164 19.000 -0.039 0.000 0.794 58 A HN 0.590 nan 8.150 nan 0.000 0.459 59 L N -0.610 120.565 121.223 -0.079 0.000 2.599 59 L HA 0.084 4.424 4.340 0.002 0.000 0.230 59 L C -0.343 176.536 176.870 0.015 0.000 1.141 59 L CA -0.074 54.745 54.840 -0.034 0.000 0.877 59 L CB 0.033 42.042 42.059 -0.084 0.000 1.009 59 L HN 0.071 nan 8.230 nan 0.000 0.447 60 V N 0.930 120.847 119.914 0.005 0.000 2.326 60 V HA 0.187 4.308 4.120 0.002 0.000 0.281 60 V C 0.859 176.995 176.094 0.069 0.000 1.015 60 V CA -0.267 62.071 62.300 0.064 0.000 0.823 60 V CB 1.823 33.684 31.823 0.064 0.000 1.009 60 V HN 0.185 nan 8.190 nan 0.000 0.436 61 L N 2.215 123.491 121.223 0.088 0.000 2.354 61 L HA 0.258 4.599 4.340 0.002 0.000 0.212 61 L C 0.739 177.639 176.870 0.049 0.000 1.091 61 L CA 0.726 55.599 54.840 0.055 0.000 0.828 61 L CB 0.098 42.181 42.059 0.040 0.000 0.973 61 L HN 0.561 nan 8.230 nan 0.000 0.461 62 Q N -0.164 119.697 119.800 0.102 0.000 2.501 62 Q HA 0.473 4.814 4.340 0.002 0.000 0.288 62 Q C -0.579 175.539 176.000 0.196 0.000 1.051 62 Q CA -0.257 55.606 55.803 0.099 0.000 0.788 62 Q CB 2.619 31.409 28.738 0.086 0.000 1.469 62 Q HN 0.110 nan 8.270 nan 0.000 0.416 63 T N -3.576 111.094 114.554 0.193 0.000 2.888 63 T HA 0.530 4.881 4.350 0.002 0.000 0.288 63 T C -2.184 172.660 174.700 0.240 0.000 1.063 63 T CA -1.867 60.352 62.100 0.199 0.000 1.010 63 T CB 1.712 70.656 68.868 0.127 0.000 1.214 63 T HN 0.091 nan 8.240 nan 0.000 0.533 64 P HA 0.003 nan 4.420 nan 0.000 0.216 64 P C 1.108 178.490 177.300 0.136 0.000 1.153 64 P CA 1.060 64.240 63.100 0.134 0.000 0.848 64 P CB 0.072 31.800 31.700 0.048 0.000 0.787 65 E N -0.317 119.940 120.200 0.095 0.000 2.072 65 E HA -0.146 4.205 4.350 0.002 0.000 0.191 65 E C 2.190 178.830 176.600 0.067 0.000 0.985 65 E CA 1.747 58.186 56.400 0.065 0.000 0.801 65 E CB -0.856 28.869 29.700 0.041 0.000 0.750 65 E HN 0.283 nan 8.360 nan 0.000 0.452 66 S N -0.144 115.598 115.700 0.069 0.000 2.399 66 S HA -0.153 4.318 4.470 0.002 0.000 0.231 66 S C 1.871 176.483 174.600 0.019 0.000 1.022 66 S CA 0.721 58.928 58.200 0.012 0.000 0.983 66 S CB -0.419 62.766 63.200 -0.024 0.000 0.803 66 S HN 0.171 nan 8.310 nan 0.000 0.480 67 F N 2.074 122.070 119.950 0.077 0.000 2.293 67 F HA 0.265 4.793 4.527 0.002 0.000 0.297 67 F C 2.382 178.243 175.800 0.102 0.000 1.089 67 F CA 0.919 59.005 58.000 0.143 0.000 1.377 67 F CB -0.302 38.764 39.000 0.109 0.000 1.051 67 F HN 0.157 nan 8.300 nan 0.000 0.511 68 K N 1.012 121.549 120.400 0.228 0.000 1.973 68 K HA -0.086 4.235 4.320 0.002 0.000 0.212 68 K C 2.184 178.823 176.600 0.065 0.000 1.047 68 K CA 1.796 58.157 56.287 0.123 0.000 0.937 68 K CB -1.114 31.428 32.500 0.069 0.000 0.721 68 K HN 0.090 nan 8.250 nan 0.000 0.440 69 A N 0.967 123.799 122.820 0.020 0.000 1.859 69 A HA -0.259 4.062 4.320 0.002 0.000 0.218 69 A C 2.408 179.926 177.584 -0.111 0.000 1.209 69 A CA 2.505 54.518 52.037 -0.040 0.000 0.639 69 A CB -0.804 18.165 19.000 -0.051 0.000 0.835 69 A HN 0.457 nan 8.150 nan 0.000 0.450 70 R N -2.400 117.977 120.500 -0.204 0.000 2.066 70 R HA -0.033 4.308 4.340 0.002 0.000 0.232 70 R C 0.810 176.775 176.300 -0.558 0.000 1.131 70 R CA 1.746 57.543 56.100 -0.506 0.000 0.955 70 R CB -0.155 29.638 30.300 -0.845 0.000 0.851 70 R HN 0.489 nan 8.270 nan 0.000 0.432 71 F N -0.238 119.719 119.950 0.012 0.000 2.729 71 F HA 0.269 4.797 4.527 0.002 0.000 0.315 71 F C 0.172 176.019 175.800 0.078 0.000 1.102 71 F CA -0.587 57.446 58.000 0.056 0.000 1.204 71 F CB 0.195 39.267 39.000 0.121 0.000 1.052 71 F HN 0.028 nan 8.300 nan 0.000 0.551 72 N N 1.374 120.191 118.700 0.194 0.000 2.716 72 N HA -0.216 4.525 4.740 0.002 0.000 0.250 72 N C -0.713 174.885 175.510 0.147 0.000 1.033 72 N CA 0.561 53.692 53.050 0.134 0.000 0.727 72 N CB -0.998 37.542 38.487 0.088 0.000 0.950 72 N HN 0.177 nan 8.380 nan 0.000 0.541 73 V N 0.197 120.231 119.914 0.201 0.000 2.427 73 V HA 0.342 4.463 4.120 0.002 0.000 0.286 73 V C 0.320 176.428 176.094 0.024 0.000 1.034 73 V CA -0.789 61.569 62.300 0.096 0.000 0.893 73 V CB 1.557 33.434 31.823 0.090 0.000 0.982 73 V HN 0.317 nan 8.190 nan 0.000 0.452 74 E N 5.371 125.537 120.200 -0.055 0.000 2.070 74 E HA 0.334 4.685 4.350 0.002 0.000 0.282 74 E C -1.034 175.446 176.600 -0.201 0.000 1.104 74 E CA -0.392 55.947 56.400 -0.102 0.000 0.876 74 E CB 1.052 30.689 29.700 -0.105 0.000 1.055 74 E HN 0.668 nan 8.360 nan 0.000 0.401 75 V N 5.913 125.722 119.914 -0.174 0.000 2.439 75 V HA 0.330 4.451 4.120 0.002 0.000 0.282 75 V C 0.217 176.179 176.094 -0.221 0.000 1.039 75 V CA -0.502 61.661 62.300 -0.228 0.000 0.913 75 V CB 1.325 33.040 31.823 -0.180 0.000 0.983 75 V HN 0.630 nan 8.190 nan 0.000 0.460 76 R N 3.413 123.747 120.500 -0.277 0.000 2.310 76 R HA 0.497 4.838 4.340 0.002 0.000 0.316 76 R C -0.565 175.667 176.300 -0.113 0.000 1.004 76 R CA -0.541 55.365 56.100 -0.323 0.000 0.900 76 R CB 1.731 31.680 30.300 -0.584 0.000 1.152 76 R HN 0.696 nan 8.270 nan 0.000 0.513 77 V N 0.094 119.978 119.914 -0.050 0.000 2.775 77 V HA 0.236 4.357 4.120 0.002 0.000 0.299 77 V C 0.478 176.670 176.094 0.165 0.000 1.062 77 V CA -0.707 61.619 62.300 0.044 0.000 1.063 77 V CB 0.918 32.734 31.823 -0.012 0.000 0.994 77 V HN 0.765 nan 8.190 nan 0.000 0.483 78 K N 1.073 121.565 120.400 0.153 0.000 3.069 78 K HA -0.189 4.132 4.320 0.002 0.000 0.267 78 K C -0.149 176.611 176.600 0.267 0.000 1.082 78 K CA 1.538 57.925 56.287 0.167 0.000 0.782 78 K CB -2.116 30.449 32.500 0.107 0.000 1.230 78 K HN 0.994 nan 8.250 nan 0.000 0.488 79 H N 0.198 119.341 119.070 0.121 0.000 2.539 79 H HA 0.245 4.802 4.556 0.002 0.000 0.332 79 H C -0.483 174.901 175.328 0.094 0.000 1.031 79 H CA -0.767 55.379 56.048 0.164 0.000 1.206 79 H CB 1.529 31.508 29.762 0.362 0.000 1.446 79 H HN 0.214 nan 8.280 nan 0.000 0.496 80 E N 3.550 123.768 120.200 0.029 0.000 2.158 80 E HA 0.249 4.600 4.350 0.002 0.000 0.271 80 E C -0.820 175.684 176.600 -0.160 0.000 0.911 80 E CA -0.841 55.541 56.400 -0.030 0.000 0.767 80 E CB 1.385 31.068 29.700 -0.029 0.000 1.120 80 E HN 0.273 nan 8.360 nan 0.000 0.405 81 V N 5.684 125.466 119.914 -0.220 0.000 2.521 81 V HA -0.001 4.119 4.120 0.002 0.000 0.286 81 V C 1.119 177.102 176.094 -0.184 0.000 1.034 81 V CA 0.229 62.345 62.300 -0.307 0.000 1.045 81 V CB 0.914 32.518 31.823 -0.365 0.000 0.974 81 V HN 0.735 nan 8.190 nan 0.000 0.480 82 V N 1.823 121.627 119.914 -0.182 0.000 3.645 82 V HA 0.757 4.878 4.120 0.002 0.000 0.275 82 V C 0.553 176.587 176.094 -0.100 0.000 1.356 82 V CA 0.601 62.830 62.300 -0.120 0.000 1.051 82 V CB 0.073 31.832 31.823 -0.107 0.000 0.828 82 V HN 0.896 nan 8.190 nan 0.000 0.441 83 A N 0.262 123.012 122.820 -0.115 0.000 2.594 83 A HA 0.847 5.168 4.320 0.002 0.000 0.295 83 A C -1.274 176.270 177.584 -0.067 0.000 1.071 83 A CA -0.564 51.426 52.037 -0.079 0.000 0.685 83 A CB 1.594 20.556 19.000 -0.064 0.000 1.285 83 A HN 0.277 nan 8.150 nan 0.000 0.405 84 I N 1.722 122.273 120.570 -0.032 0.000 2.389 84 I HA 0.308 4.479 4.170 0.002 0.000 0.288 84 I C -0.950 175.182 176.117 0.023 0.000 0.999 84 I CA -0.446 60.862 61.300 0.014 0.000 1.129 84 I CB 1.970 39.984 38.000 0.022 0.000 1.288 84 I HN 0.632 nan 8.210 nan 0.000 0.444 85 D N 6.853 127.275 120.400 0.037 0.000 2.467 85 D HA 0.227 4.868 4.640 0.002 0.000 0.220 85 D C 0.947 177.262 176.300 0.025 0.000 1.103 85 D CA -0.249 53.759 54.000 0.013 0.000 0.886 85 D CB 0.948 41.741 40.800 -0.012 0.000 1.025 85 D HN 0.482 nan 8.370 nan 0.000 0.514 86 R N 2.119 122.640 120.500 0.036 0.000 2.073 86 R HA -0.035 4.306 4.340 0.002 0.000 0.229 86 R C 2.020 178.325 176.300 0.009 0.000 1.120 86 R CA 1.071 57.206 56.100 0.059 0.000 0.967 86 R CB -0.013 30.316 30.300 0.049 0.000 0.862 86 R HN 0.430 nan 8.270 nan 0.000 0.436 87 A N 1.552 124.368 122.820 -0.007 0.000 1.892 87 A HA -0.197 4.124 4.320 0.002 0.000 0.218 87 A C 2.308 179.863 177.584 -0.047 0.000 1.188 87 A CA 2.041 54.065 52.037 -0.023 0.000 0.631 87 A CB -0.656 18.333 19.000 -0.017 0.000 0.822 87 A HN 0.407 nan 8.150 nan 0.000 0.447 88 A N -1.100 121.684 122.820 -0.059 0.000 2.168 88 A HA 0.144 4.465 4.320 0.002 0.000 0.215 88 A C 0.999 178.481 177.584 -0.170 0.000 1.152 88 A CA 0.954 52.938 52.037 -0.088 0.000 0.716 88 A CB -0.521 18.439 19.000 -0.068 0.000 0.794 88 A HN 0.571 nan 8.150 nan 0.000 0.465 89 K N -1.367 118.883 120.400 -0.250 0.000 3.451 89 K HA -0.166 4.155 4.320 0.002 0.000 0.273 89 K C -1.157 175.045 176.600 -0.664 0.000 0.944 89 K CA 0.401 56.294 56.287 -0.655 0.000 0.734 89 K CB -1.558 30.514 32.500 -0.713 0.000 1.437 89 K HN 0.264 nan 8.250 nan 0.000 0.454 90 L N 0.396 121.451 121.223 -0.280 0.000 2.401 90 L HA 0.529 4.870 4.340 0.002 0.000 0.266 90 L C -0.128 176.784 176.870 0.071 0.000 0.991 90 L CA -1.098 53.695 54.840 -0.078 0.000 0.818 90 L CB 2.032 44.059 42.059 -0.052 0.000 1.321 90 L HN 0.122 nan 8.230 nan 0.000 0.413 91 V N -0.856 119.120 119.914 0.105 0.000 2.667 91 V HA 0.827 4.948 4.120 0.002 0.000 0.308 91 V C -0.037 175.989 176.094 -0.113 0.000 1.048 91 V CA -0.372 61.929 62.300 0.003 0.000 0.928 91 V CB 1.779 33.577 31.823 -0.042 0.000 1.004 91 V HN 0.779 nan 8.190 nan 0.000 0.444 92 T N 3.607 118.060 114.554 -0.167 0.000 2.795 92 T HA 0.671 5.022 4.350 0.002 0.000 0.282 92 T C -0.380 174.102 174.700 -0.364 0.000 0.980 92 T CA -0.285 61.678 62.100 -0.229 0.000 1.012 92 T CB 1.319 70.097 68.868 -0.150 0.000 0.936 92 T HN 0.747 nan 8.240 nan 0.000 0.457 93 V N 3.773 123.353 119.914 -0.558 0.000 2.540 93 V HA 0.543 4.664 4.120 0.002 0.000 0.302 93 V C 0.032 175.819 176.094 -0.512 0.000 1.035 93 V CA -1.065 60.830 62.300 -0.675 0.000 0.873 93 V CB 1.864 33.035 31.823 -1.088 0.000 0.992 93 V HN 0.730 nan 8.190 nan 0.000 0.428 94 R N 3.804 124.117 120.500 -0.311 0.000 2.346 94 R HA 0.533 4.874 4.340 0.002 0.000 0.311 94 R C -0.271 175.911 176.300 -0.197 0.000 0.983 94 R CA -0.621 55.361 56.100 -0.196 0.000 0.880 94 R CB 0.955 31.178 30.300 -0.129 0.000 1.100 94 R HN 0.665 nan 8.270 nan 0.000 0.453 95 R N 5.365 125.760 120.500 -0.174 0.000 2.210 95 R HA 0.127 4.468 4.340 0.002 0.000 0.338 95 R C 1.034 177.265 176.300 -0.115 0.000 1.062 95 R CA -0.335 55.621 56.100 -0.240 0.000 0.902 95 R CB 0.734 30.925 30.300 -0.181 0.000 1.050 95 R HN 0.677 nan 8.270 nan 0.000 0.461 96 L N 2.784 123.958 121.223 -0.083 0.000 1.951 96 L HA -0.330 4.011 4.340 0.002 0.000 0.222 96 L C 2.299 179.157 176.870 -0.020 0.000 1.078 96 L CA 1.780 56.601 54.840 -0.032 0.000 0.778 96 L CB -0.551 41.506 42.059 -0.002 0.000 0.893 96 L HN 0.733 nan 8.230 nan 0.000 0.436 97 L N -0.498 120.720 121.223 -0.007 0.000 2.119 97 L HA -0.364 3.977 4.340 0.002 0.000 0.226 97 L C 1.804 178.672 176.870 -0.003 0.000 1.093 97 L CA 2.169 57.010 54.840 0.002 0.000 0.806 97 L CB -0.680 41.388 42.059 0.015 0.000 0.902 97 L HN 0.458 nan 8.230 nan 0.000 0.444 98 D N -2.587 117.807 120.400 -0.009 0.000 2.470 98 D HA 0.163 4.803 4.640 0.002 0.000 0.238 98 D C 1.398 177.691 176.300 -0.011 0.000 1.054 98 D CA 0.925 54.921 54.000 -0.006 0.000 0.896 98 D CB 0.708 41.506 40.800 -0.004 0.000 1.118 98 D HN 0.334 nan 8.370 nan 0.000 0.497 99 G N 0.775 109.562 108.800 -0.022 0.000 2.184 99 G HA2 -0.292 3.669 3.960 0.002 0.000 0.264 99 G HA3 -0.292 3.669 3.960 0.002 0.000 0.264 99 G C 0.439 175.327 174.900 -0.021 0.000 0.975 99 G CA 0.660 45.746 45.100 -0.025 0.000 0.642 99 G HN 0.511 nan 8.290 nan 0.000 0.536 100 S N -0.011 115.683 115.700 -0.009 0.000 2.580 100 S HA 0.621 5.092 4.470 0.002 0.000 0.274 100 S C -0.080 174.531 174.600 0.018 0.000 1.329 100 S CA 0.177 58.385 58.200 0.013 0.000 1.036 100 S CB 1.668 64.888 63.200 0.033 0.000 0.919 100 S HN 0.648 nan 8.310 nan 0.000 0.515 101 E N 0.865 121.085 120.200 0.033 0.000 2.317 101 E HA 0.592 4.943 4.350 0.002 0.000 0.270 101 E C -1.331 175.325 176.600 0.093 0.000 0.885 101 E CA -0.957 55.440 56.400 -0.005 0.000 0.760 101 E CB 1.518 31.177 29.700 -0.070 0.000 1.227 101 E HN 0.814 nan 8.360 nan 0.000 0.434 102 Y N -0.885 119.407 120.300 -0.015 0.000 2.669 102 Y HA 0.624 5.175 4.550 0.001 0.000 0.335 102 Y C -0.914 174.992 175.900 0.009 0.000 1.116 102 Y CA -1.422 56.684 58.100 0.009 0.000 1.081 102 Y CB 1.229 39.713 38.460 0.040 0.000 1.297 102 Y HN 0.369 nan 8.280 nan 0.000 0.484 103 Q N 1.027 120.928 119.800 0.169 0.000 2.235 103 Q HA 0.522 4.863 4.340 0.002 0.000 0.256 103 Q C -1.523 174.623 176.000 0.245 0.000 0.951 103 Q CA -0.612 55.250 55.803 0.099 0.000 0.890 103 Q CB 1.897 30.677 28.738 0.071 0.000 1.279 103 Q HN 0.677 nan 8.270 nan 0.000 0.444 104 E N 0.236 120.536 120.200 0.167 0.000 2.292 104 E HA 0.463 4.814 4.350 0.002 0.000 0.272 104 E C -1.518 175.190 176.600 0.180 0.000 0.881 104 E CA -0.512 56.039 56.400 0.252 0.000 0.754 104 E CB 1.357 31.314 29.700 0.428 0.000 1.201 104 E HN 0.596 nan 8.360 nan 0.000 0.425 105 S N 2.744 118.525 115.700 0.136 0.000 2.646 105 S HA 0.737 5.208 4.470 0.002 0.000 0.276 105 S C -0.643 174.033 174.600 0.126 0.000 1.222 105 S CA -0.542 57.677 58.200 0.032 0.000 1.014 105 S CB 0.534 63.725 63.200 -0.014 0.000 0.991 105 S HN 0.586 nan 8.310 nan 0.000 0.533 106 Y N -1.893 118.439 120.300 0.054 0.000 2.581 106 Y HA 0.579 5.130 4.550 0.002 0.000 0.337 106 Y C -0.423 175.492 175.900 0.026 0.000 1.108 106 Y CA -1.111 57.018 58.100 0.048 0.000 1.033 106 Y CB 0.780 39.277 38.460 0.062 0.000 1.318 106 Y HN 0.450 nan 8.280 nan 0.000 0.459 107 D N 0.594 121.151 120.400 0.261 0.000 2.259 107 D HA 0.045 4.686 4.640 0.002 0.000 0.216 107 D C 0.052 176.518 176.300 0.277 0.000 0.961 107 D CA 1.410 55.503 54.000 0.155 0.000 0.878 107 D CB 0.868 41.705 40.800 0.060 0.000 1.009 107 D HN 0.547 nan 8.370 nan 0.000 0.490 108 T N -0.138 114.580 114.554 0.273 0.000 2.923 108 T HA 0.494 4.845 4.350 0.002 0.000 0.311 108 T C -2.111 172.551 174.700 -0.063 0.000 1.183 108 T CA -0.685 61.505 62.100 0.150 0.000 1.020 108 T CB 1.474 70.368 68.868 0.043 0.000 1.165 108 T HN -0.116 nan 8.240 nan 0.000 0.482 109 L N 4.147 125.226 121.223 -0.240 0.000 2.401 109 L HA 0.920 5.261 4.340 0.002 0.000 0.266 109 L C -1.920 174.871 176.870 -0.132 0.000 0.991 109 L CA -0.887 53.712 54.840 -0.402 0.000 0.818 109 L CB 1.836 43.399 42.059 -0.827 0.000 1.321 109 L HN 0.660 nan 8.230 nan 0.000 0.413 110 L N 5.131 126.302 121.223 -0.086 0.000 2.349 110 L HA 0.582 4.923 4.340 0.002 0.000 0.278 110 L C -1.566 175.288 176.870 -0.027 0.000 0.996 110 L CA -0.317 54.513 54.840 -0.017 0.000 0.825 110 L CB 1.556 43.600 42.059 -0.025 0.000 1.243 110 L HN 0.534 nan 8.230 nan 0.000 0.412 111 L N 4.411 125.624 121.223 -0.017 0.000 2.257 111 L HA 0.459 4.800 4.340 0.002 0.000 0.290 111 L C 0.284 177.148 176.870 -0.010 0.000 1.044 111 L CA -0.215 54.613 54.840 -0.020 0.000 0.810 111 L CB 1.303 43.346 42.059 -0.027 0.000 1.193 111 L HN 0.754 nan 8.230 nan 0.000 0.425 112 S N 4.611 120.307 115.700 -0.007 0.000 2.235 112 S HA 0.349 4.820 4.470 0.002 0.000 0.152 112 S C -1.457 173.143 174.600 0.001 0.000 1.649 112 S CA -0.833 57.361 58.200 -0.009 0.000 1.277 112 S CB 0.503 63.693 63.200 -0.017 0.000 1.299 112 S HN 0.499 nan 8.310 nan 0.000 0.388 113 P HA 0.295 nan 4.420 nan 0.000 0.251 113 P C 1.010 178.324 177.300 0.023 0.000 1.223 113 P CA 0.651 63.760 63.100 0.016 0.000 0.796 113 P CB -0.005 31.699 31.700 0.007 0.000 1.068 114 G N 0.534 109.343 108.800 0.015 0.000 2.527 114 G HA2 0.146 4.107 3.960 0.002 0.000 0.227 114 G HA3 0.146 4.107 3.960 0.002 0.000 0.227 114 G C -0.925 173.988 174.900 0.022 0.000 1.291 114 G CA -0.326 44.787 45.100 0.022 0.000 0.904 114 G HN 0.556 nan 8.290 nan 0.000 0.577 115 A N -1.225 121.613 122.820 0.030 0.000 2.517 115 A HA 1.020 5.341 4.320 0.002 0.000 0.297 115 A C 0.012 177.612 177.584 0.026 0.000 1.050 115 A CA 0.729 52.780 52.037 0.023 0.000 0.694 115 A CB 1.169 20.183 19.000 0.024 0.000 1.277 115 A HN 2.590 nan 8.150 nan 0.000 0.400 116 A N 2.677 125.507 122.820 0.018 0.000 2.306 116 A HA 0.917 5.238 4.320 0.002 0.000 0.330 116 A C -2.785 174.802 177.584 0.006 0.000 1.146 116 A CA -1.891 50.156 52.037 0.017 0.000 0.827 116 A CB 0.250 19.259 19.000 0.014 0.000 1.178 116 A HN 0.515 nan 8.150 nan 0.000 0.490 117 P HA 0.183 nan 4.420 nan 0.000 0.269 117 P C -0.497 176.795 177.300 -0.013 0.000 1.209 117 P CA 0.106 63.199 63.100 -0.012 0.000 0.776 117 P CB 0.294 31.986 31.700 -0.012 0.000 0.876 118 I N 1.589 122.147 120.570 -0.020 0.000 2.618 118 I HA -0.022 4.149 4.170 0.002 0.000 0.284 118 I C 0.140 176.247 176.117 -0.017 0.000 1.146 118 I CA 0.006 61.295 61.300 -0.018 0.000 1.425 118 I CB 0.408 38.396 38.000 -0.021 0.000 1.383 118 I HN 0.011 nan 8.210 nan 0.000 0.562 119 V N 8.568 128.474 119.914 -0.014 0.000 2.368 119 V HA 0.220 4.340 4.120 0.002 0.000 0.266 119 V C -1.743 174.342 176.094 -0.016 0.000 1.045 119 V CA -1.375 60.916 62.300 -0.015 0.000 0.899 119 V CB 0.184 31.999 31.823 -0.013 0.000 1.006 119 V HN 0.631 nan 8.190 nan 0.000 0.470 120 P HA 0.350 nan 4.420 nan 0.000 0.282 120 P C -2.580 174.711 177.300 -0.015 0.000 1.249 120 P CA -1.999 61.091 63.100 -0.016 0.000 0.806 120 P CB 0.648 32.337 31.700 -0.018 0.000 0.984 121 P HA 0.298 nan 4.420 nan 0.000 0.237 121 P C -0.496 176.798 177.300 -0.011 0.000 1.788 121 P CA 0.203 63.296 63.100 -0.011 0.000 1.061 121 P CB -0.182 31.512 31.700 -0.010 0.000 1.967 122 I N 3.786 124.348 120.570 -0.013 0.000 2.362 122 I HA 0.281 4.452 4.170 0.002 0.000 0.289 122 I C -2.120 173.990 176.117 -0.011 0.000 0.994 122 I CA -2.964 58.329 61.300 -0.012 0.000 1.158 122 I CB 1.850 39.841 38.000 -0.015 0.000 1.315 122 I HN -0.081 nan 8.210 nan 0.000 0.451 123 P HA 0.000 nan 4.420 nan 0.000 0.261 123 P C 0.860 178.159 177.300 -0.002 0.000 1.173 123 P CA 0.701 63.799 63.100 -0.003 0.000 0.760 123 P CB 0.416 32.116 31.700 -0.001 0.000 0.783 124 G N 1.992 110.792 108.800 -0.000 0.000 2.155 124 G HA2 -0.319 3.642 3.960 0.002 0.000 0.257 124 G HA3 -0.319 3.642 3.960 0.002 0.000 0.257 124 G C 0.953 175.846 174.900 -0.012 0.000 0.983 124 G CA 0.153 45.256 45.100 0.005 0.000 0.676 124 G HN 0.523 nan 8.290 nan 0.000 0.528 125 V N 0.350 120.250 119.914 -0.023 0.000 2.626 125 V HA 0.076 4.197 4.120 0.002 0.000 0.252 125 V C 1.296 177.352 176.094 -0.063 0.000 1.067 125 V CA 2.137 64.413 62.300 -0.039 0.000 1.081 125 V CB 0.019 31.823 31.823 -0.033 0.000 0.686 125 V HN 0.576 nan 8.190 nan 0.000 0.468 126 D N 1.017 121.381 120.400 -0.059 0.000 2.411 126 D HA 0.326 4.966 4.640 0.002 0.000 0.225 126 D C -0.356 175.874 176.300 -0.118 0.000 1.156 126 D CA -0.218 53.735 54.000 -0.079 0.000 0.874 126 D CB -0.060 40.709 40.800 -0.051 0.000 1.034 126 D HN 0.763 nan 8.370 nan 0.000 0.502 127 N N 1.166 119.750 118.700 -0.192 0.000 2.825 127 N HA 0.451 5.192 4.740 0.002 0.000 0.253 127 N C -2.525 172.742 175.510 -0.405 0.000 1.426 127 N CA -1.223 51.627 53.050 -0.334 0.000 0.851 127 N CB 1.111 39.372 38.487 -0.376 0.000 1.470 127 N HN -0.107 nan 8.380 nan 0.000 0.517 128 P HA 0.061 nan 4.420 nan 0.000 0.234 128 P C 0.249 177.336 177.300 -0.355 0.000 1.167 128 P CA 0.849 63.727 63.100 -0.370 0.000 0.763 128 P CB 0.206 31.718 31.700 -0.313 0.000 0.835 129 L N -1.611 119.368 121.223 -0.406 0.000 2.808 129 L HA 0.227 4.568 4.340 0.002 0.000 0.246 129 L C 0.812 177.441 176.870 -0.402 0.000 1.153 129 L CA -0.002 54.668 54.840 -0.284 0.000 0.956 129 L CB 0.276 42.296 42.059 -0.064 0.000 1.270 129 L HN -0.056 nan 8.230 nan 0.000 0.528 130 T N -1.363 112.840 114.554 -0.584 0.000 2.861 130 T HA 0.576 4.927 4.350 0.002 0.000 0.287 130 T C -0.942 173.441 174.700 -0.527 0.000 1.003 130 T CA -0.275 61.564 62.100 -0.435 0.000 0.977 130 T CB 1.268 70.014 68.868 -0.203 0.000 0.996 130 T HN 0.210 nan 8.240 nan 0.000 0.448 131 H N 0.954 119.998 119.070 -0.043 0.000 2.996 131 H HA 0.610 5.167 4.556 0.002 0.000 0.368 131 H C -0.266 175.040 175.328 -0.037 0.000 1.185 131 H CA -1.041 54.984 56.048 -0.038 0.000 1.160 131 H CB 2.160 31.901 29.762 -0.034 0.000 1.820 131 H HN 0.852 nan 8.280 nan 0.000 0.547 132 S N 1.381 117.137 115.700 0.093 0.000 2.786 132 S HA 0.659 5.130 4.470 0.002 0.000 0.307 132 S C -1.042 173.571 174.600 0.023 0.000 1.121 132 S CA -0.902 57.319 58.200 0.035 0.000 0.975 132 S CB 1.690 64.894 63.200 0.007 0.000 1.220 132 S HN 0.416 nan 8.310 nan 0.000 0.550 133 L N 0.668 121.891 121.223 -0.001 0.000 2.427 133 L HA 0.609 4.950 4.340 0.002 0.000 0.264 133 L C 0.433 177.311 176.870 0.014 0.000 0.989 133 L CA -0.226 54.612 54.840 -0.004 0.000 0.865 133 L CB 1.339 43.387 42.059 -0.018 0.000 1.209 133 L HN 0.938 nan 8.230 nan 0.000 0.430 134 R N 2.512 123.031 120.500 0.032 0.000 2.215 134 R HA 0.333 4.674 4.340 0.002 0.000 0.190 134 R C -0.140 176.235 176.300 0.126 0.000 0.968 134 R CA 0.650 56.795 56.100 0.076 0.000 1.122 134 R CB 0.462 30.806 30.300 0.073 0.000 1.151 134 R HN 0.805 nan 8.270 nan 0.000 0.582 135 N N -1.582 117.142 118.700 0.041 0.000 3.229 135 N HA 0.146 4.887 4.740 0.002 0.000 0.315 135 N C 0.391 175.779 175.510 -0.203 0.000 1.520 135 N CA -0.648 52.343 53.050 -0.097 0.000 0.769 135 N CB 0.127 38.536 38.487 -0.131 0.000 1.766 135 N HN -0.127 nan 8.380 nan 0.000 0.618 136 I N -0.192 120.121 120.570 -0.429 0.000 2.163 136 I HA -0.069 4.102 4.170 0.002 0.000 0.243 136 I C -0.971 175.058 176.117 -0.146 0.000 1.085 136 I CA 1.374 62.480 61.300 -0.324 0.000 1.347 136 I CB -0.897 36.760 38.000 -0.573 0.000 1.044 136 I HN 0.595 nan 8.210 nan 0.000 0.408 137 P HA -0.057 nan 4.420 nan 0.000 0.219 137 P C 0.277 177.541 177.300 -0.059 0.000 1.150 137 P CA 0.980 64.060 63.100 -0.034 0.000 0.814 137 P CB -0.196 31.504 31.700 0.000 0.000 0.787 141 R N 1.058 121.467 120.500 -0.152 0.000 2.081 141 R HA 0.084 4.425 4.340 0.002 0.000 0.235 141 R C 2.388 178.435 176.300 -0.421 0.000 1.131 141 R CA 1.047 56.994 56.100 -0.255 0.000 0.960 141 R CB -0.086 30.046 30.300 -0.281 0.000 0.856 141 R HN 0.231 nan 8.270 nan 0.000 0.436 142 I N 0.789 121.103 120.570 -0.427 0.000 2.179 142 I HA -0.315 3.856 4.170 0.002 0.000 0.242 142 I C 2.235 178.271 176.117 -0.135 0.000 1.088 142 I CA 1.368 62.482 61.300 -0.310 0.000 1.357 142 I CB -0.252 37.638 38.000 -0.183 0.000 1.051 142 I HN 0.166 nan 8.210 nan 0.000 0.409 143 L N -0.142 121.019 121.223 -0.103 0.000 2.083 143 L HA -0.227 4.114 4.340 0.002 0.000 0.209 143 L C 2.738 179.587 176.870 -0.036 0.000 1.083 143 L CA 1.214 56.018 54.840 -0.060 0.000 0.752 143 L CB -0.535 41.488 42.059 -0.059 0.000 0.899 143 L HN 0.328 nan 8.230 nan 0.000 0.433 144 Q N -0.510 119.265 119.800 -0.042 0.000 2.079 144 Q HA -0.168 4.173 4.340 0.002 0.000 0.200 144 Q C 2.216 178.229 176.000 0.023 0.000 0.974 144 Q CA 2.111 57.908 55.803 -0.011 0.000 0.840 144 Q CB -0.196 28.531 28.738 -0.018 0.000 0.898 144 Q HN 0.496 nan 8.270 nan 0.000 0.430 145 T N 1.625 116.203 114.554 0.040 0.000 2.746 145 T HA -0.113 4.238 4.350 0.002 0.000 0.267 145 T C 2.005 176.756 174.700 0.086 0.000 1.039 145 T CA 1.056 63.219 62.100 0.106 0.000 1.142 145 T CB -0.245 68.761 68.868 0.229 0.000 0.866 145 T HN 0.219 nan 8.240 nan 0.000 0.444 146 I N 0.734 121.338 120.570 0.056 0.000 2.118 146 I HA -0.210 3.961 4.170 0.002 0.000 0.241 146 I C 1.715 177.865 176.117 0.054 0.000 1.070 146 I CA 1.279 62.609 61.300 0.050 0.000 1.327 146 I CB -0.459 37.554 38.000 0.022 0.000 1.034 146 I HN 0.351 nan 8.210 nan 0.000 0.405 150 N N 0.418 119.213 118.700 0.158 0.000 2.705 150 N HA -0.173 4.568 4.740 0.002 0.000 0.255 150 N C -1.261 174.410 175.510 0.269 0.000 1.008 150 N CA 0.780 53.918 53.050 0.147 0.000 0.742 150 N CB -1.365 37.141 38.487 0.032 0.000 0.906 150 N HN 0.111 nan 8.380 nan 0.000 0.541 151 V N 1.076 121.106 119.914 0.192 0.000 2.509 151 V HA -0.047 4.074 4.120 0.002 0.000 0.297 151 V C 1.491 177.674 176.094 0.147 0.000 1.014 151 V CA 0.931 63.321 62.300 0.149 0.000 1.127 151 V CB 0.821 32.689 31.823 0.075 0.000 0.925 151 V HN 0.471 nan 8.190 nan 0.000 0.480 152 E N 2.095 122.399 120.200 0.173 0.000 2.453 152 E HA 0.141 4.492 4.350 0.002 0.000 0.211 152 E C 0.326 176.997 176.600 0.119 0.000 0.897 152 E CA -0.065 56.433 56.400 0.163 0.000 1.063 152 E CB 0.728 30.586 29.700 0.264 0.000 1.080 152 E HN 0.763 nan 8.360 nan 0.000 0.512 153 H N 0.005 119.087 119.070 0.020 0.000 2.679 153 H HA 0.679 5.236 4.556 0.002 0.000 0.360 153 H C -1.727 173.599 175.328 -0.004 0.000 1.105 153 H CA -0.437 55.616 56.048 0.009 0.000 1.196 153 H CB 1.883 31.646 29.762 0.001 0.000 1.636 153 H HN 0.063 nan 8.280 nan 0.000 0.531 154 A N 3.191 125.536 122.820 -0.793 0.000 2.515 154 A HA 0.551 4.872 4.320 0.002 0.000 0.296 154 A C -0.938 176.391 177.584 -0.424 0.000 1.094 154 A CA -0.681 51.123 52.037 -0.388 0.000 0.718 154 A CB 1.793 20.694 19.000 -0.166 0.000 1.307 154 A HN 0.609 nan 8.150 nan 0.000 0.408 155 T N 1.227 115.715 114.554 -0.110 0.000 2.779 155 T HA 0.538 4.889 4.350 0.002 0.000 0.280 155 T C -0.656 174.031 174.700 -0.022 0.000 0.987 155 T CA -0.241 61.847 62.100 -0.019 0.000 0.966 155 T CB 1.086 69.994 68.868 0.065 0.000 0.933 155 T HN 0.505 nan 8.240 nan 0.000 0.442 156 V N 4.182 124.086 119.914 -0.015 0.000 2.435 156 V HA 0.423 4.544 4.120 0.002 0.000 0.290 156 V C -0.120 175.968 176.094 -0.010 0.000 1.030 156 V CA -0.717 61.574 62.300 -0.016 0.000 0.881 156 V CB 1.807 33.619 31.823 -0.019 0.000 0.983 156 V HN 0.683 nan 8.190 nan 0.000 0.445 157 V N 4.252 124.155 119.914 -0.018 0.000 2.313 157 V HA 0.902 5.023 4.120 0.002 0.000 0.278 157 V C 0.472 176.549 176.094 -0.028 0.000 1.017 157 V CA 0.258 62.547 62.300 -0.018 0.000 0.823 157 V CB 0.670 32.482 31.823 -0.018 0.000 1.010 157 V HN 1.235 nan 8.190 nan 0.000 0.443 158 G N 3.170 111.955 108.800 -0.025 0.000 2.634 158 G HA2 0.346 4.307 3.960 0.002 0.000 0.568 158 G HA3 0.346 4.307 3.960 0.002 0.000 0.568 158 G C -0.008 174.875 174.900 -0.028 0.000 1.495 158 G CA -0.331 44.749 45.100 -0.033 0.000 0.903 158 G HN 0.996 nan 8.290 nan 0.000 0.646 159 G N 0.088 108.881 108.800 -0.013 0.000 3.899 159 G HA2 0.651 4.612 3.960 0.002 0.000 0.293 159 G HA3 0.651 4.612 3.960 0.002 0.000 0.293 159 G C 0.822 175.731 174.900 0.015 0.000 1.054 159 G CA 0.984 46.090 45.100 0.010 0.000 0.846 159 G HN 1.231 nan 8.290 nan 0.000 0.525 160 G N 0.046 108.833 108.800 -0.022 0.000 2.535 160 G HA2 0.388 4.349 3.960 0.002 0.000 0.282 160 G HA3 0.388 4.349 3.960 0.002 0.000 0.282 160 G C 0.956 175.834 174.900 -0.037 0.000 1.350 160 G CA -0.330 44.758 45.100 -0.019 0.000 1.039 160 G HN 0.295 nan 8.290 nan 0.000 0.509 161 F N -0.879 119.067 119.950 -0.006 0.000 2.120 161 F HA -0.110 4.418 4.527 0.001 0.000 0.300 161 F C 2.125 177.906 175.800 -0.031 0.000 1.095 161 F CA 1.473 59.464 58.000 -0.014 0.000 1.249 161 F CB -0.566 38.431 39.000 -0.004 0.000 0.995 161 F HN 0.164 nan 8.300 nan 0.000 0.480 162 I N 1.242 121.512 120.570 -0.501 0.000 2.353 162 I HA -0.071 4.100 4.170 0.002 0.000 0.248 162 I C 2.907 178.926 176.117 -0.163 0.000 1.119 162 I CA 1.292 62.422 61.300 -0.283 0.000 1.417 162 I CB -1.271 36.510 38.000 -0.365 0.000 1.078 162 I HN 0.373 nan 8.210 nan 0.000 0.421 163 G N 1.126 109.834 108.800 -0.154 0.000 2.421 163 G HA2 -0.181 3.780 3.960 0.002 0.000 0.216 163 G HA3 -0.181 3.780 3.960 0.002 0.000 0.216 163 G C 1.712 176.571 174.900 -0.068 0.000 1.171 163 G CA 0.517 45.563 45.100 -0.089 0.000 0.775 163 G HN 0.258 nan 8.290 nan 0.000 0.543 164 L N 0.260 121.451 121.223 -0.053 0.000 2.131 164 L HA 0.047 4.388 4.340 0.002 0.000 0.210 164 L C 1.754 178.551 176.870 -0.121 0.000 1.092 164 L CA 0.506 55.309 54.840 -0.062 0.000 0.759 164 L CB -0.350 41.698 42.059 -0.018 0.000 0.903 164 L HN 0.318 nan 8.230 nan 0.000 0.435 169 S N 0.672 116.364 115.700 -0.013 0.000 2.355 169 S HA -0.021 4.450 4.470 0.002 0.000 0.222 169 S C 1.962 176.627 174.600 0.108 0.000 1.031 169 S CA 1.295 59.509 58.200 0.024 0.000 0.993 169 S CB -0.218 62.932 63.200 -0.083 0.000 0.859 169 S HN 0.332 nan 8.310 nan 0.000 0.453 170 L N 1.048 122.318 121.223 0.078 0.000 2.046 170 L HA -0.129 4.212 4.340 0.002 0.000 0.208 170 L C 2.795 179.744 176.870 0.132 0.000 1.077 170 L CA 1.853 56.740 54.840 0.078 0.000 0.747 170 L CB -0.852 41.228 42.059 0.036 0.000 0.896 170 L HN 0.525 nan 8.230 nan 0.000 0.432 171 H N -0.662 118.482 119.070 0.123 0.000 2.353 171 H HA -0.237 4.320 4.556 0.001 0.000 0.300 171 H C 2.221 177.648 175.328 0.165 0.000 1.090 171 H CA 1.842 57.993 56.048 0.171 0.000 1.327 171 H CB -0.087 29.881 29.762 0.343 0.000 1.383 171 H HN 0.419 nan 8.280 nan 0.000 0.508 172 H N 0.921 120.147 119.070 0.260 0.000 2.421 172 H HA -0.069 4.487 4.556 0.001 0.000 0.298 172 H C 2.008 177.367 175.328 0.052 0.000 1.087 172 H CA 1.081 57.230 56.048 0.168 0.000 1.330 172 H CB 0.062 29.926 29.762 0.169 0.000 1.388 172 H HN 0.347 nan 8.280 nan 0.000 0.526 173 L N -0.151 121.093 121.223 0.036 0.000 2.610 173 L HA 0.037 4.378 4.340 0.002 0.000 0.232 173 L C 1.728 178.554 176.870 -0.074 0.000 1.149 173 L CA 0.600 55.422 54.840 -0.029 0.000 0.872 173 L CB -0.046 42.026 42.059 0.022 0.000 0.992 173 L HN 0.449 nan 8.230 nan 0.000 0.447 174 G N 0.695 109.415 108.800 -0.133 0.000 2.155 174 G HA2 -0.304 3.657 3.960 0.002 0.000 0.257 174 G HA3 -0.304 3.657 3.960 0.002 0.000 0.257 174 G C 0.278 175.131 174.900 -0.077 0.000 0.983 174 G CA -0.086 44.932 45.100 -0.137 0.000 0.676 174 G HN 0.348 nan 8.290 nan 0.000 0.528 175 I N 1.540 122.082 120.570 -0.046 0.000 2.471 175 I HA 0.182 4.353 4.170 0.002 0.000 0.286 175 I C 0.706 176.811 176.117 -0.020 0.000 1.079 175 I CA -0.554 60.736 61.300 -0.017 0.000 1.398 175 I CB 0.680 38.674 38.000 -0.011 0.000 1.403 175 I HN -0.089 nan 8.210 nan 0.000 0.530 176 K N 5.433 125.836 120.400 0.005 0.000 2.416 176 K HA 0.189 4.510 4.320 0.002 0.000 0.283 176 K C 0.107 176.651 176.600 -0.094 0.000 1.037 176 K CA -0.108 56.208 56.287 0.048 0.000 0.995 176 K CB 0.142 32.750 32.500 0.180 0.000 0.938 176 K HN 0.729 nan 8.250 nan 0.000 0.475 177 T N -0.947 113.603 114.554 -0.007 0.000 2.908 177 T HA 0.522 4.873 4.350 0.002 0.000 0.290 177 T C -0.226 174.500 174.700 0.042 0.000 1.034 177 T CA -0.807 61.233 62.100 -0.100 0.000 1.010 177 T CB 1.664 70.548 68.868 0.026 0.000 1.068 177 T HN 0.305 nan 8.240 nan 0.000 0.481 178 T N 2.718 117.285 114.554 0.022 0.000 2.841 178 T HA 0.553 4.904 4.350 0.002 0.000 0.285 178 T C -1.126 173.610 174.700 0.061 0.000 0.991 178 T CA -0.627 61.545 62.100 0.119 0.000 0.966 178 T CB 1.268 70.278 68.868 0.236 0.000 0.962 178 T HN 0.642 nan 8.240 nan 0.000 0.438 179 L N 4.665 125.923 121.223 0.059 0.000 2.287 179 L HA 0.661 5.002 4.340 0.002 0.000 0.287 179 L C -1.623 175.262 176.870 0.025 0.000 1.022 179 L CA -0.734 54.129 54.840 0.038 0.000 0.814 179 L CB 0.635 42.722 42.059 0.047 0.000 1.217 179 L HN 0.418 nan 8.230 nan 0.000 0.420 180 L N 4.877 126.108 121.223 0.014 0.000 2.313 180 L HA 0.686 5.027 4.340 0.002 0.000 0.283 180 L C -0.393 176.473 176.870 -0.006 0.000 1.013 180 L CA -0.352 54.489 54.840 0.002 0.000 0.816 180 L CB 1.402 43.463 42.059 0.003 0.000 1.236 180 L HN 0.596 nan 8.230 nan 0.000 0.419 181 E N 1.995 122.187 120.200 -0.013 0.000 2.292 181 E HA 0.350 4.701 4.350 0.002 0.000 0.272 181 E C -0.358 176.231 176.600 -0.019 0.000 0.881 181 E CA -0.496 55.896 56.400 -0.014 0.000 0.754 181 E CB 1.660 31.354 29.700 -0.010 0.000 1.201 181 E HN 0.474 nan 8.360 nan 0.000 0.425 182 L N 2.088 123.302 121.223 -0.015 0.000 2.068 182 L HA 0.366 4.706 4.340 0.002 0.000 0.204 182 L C 0.878 177.740 176.870 -0.014 0.000 1.076 182 L CA 1.081 55.912 54.840 -0.015 0.000 0.753 182 L CB -0.305 41.747 42.059 -0.012 0.000 0.910 182 L HN 0.741 nan 8.230 nan 0.000 0.439 183 A N 0.854 123.669 122.820 -0.008 0.000 2.536 183 A HA -0.130 4.191 4.320 0.002 0.000 0.234 183 A C 0.601 178.177 177.584 -0.013 0.000 1.076 183 A CA 0.475 52.510 52.037 -0.003 0.000 0.769 183 A CB -0.067 18.940 19.000 0.010 0.000 1.020 183 A HN 0.576 nan 8.150 nan 0.000 0.508 184 D N -0.650 119.746 120.400 -0.007 0.000 2.323 184 D HA 0.090 4.731 4.640 0.002 0.000 0.239 184 D C 0.194 176.492 176.300 -0.003 0.000 1.129 184 D CA 0.484 54.471 54.000 -0.022 0.000 0.865 184 D CB -0.454 40.340 40.800 -0.010 0.000 0.913 184 D HN 0.661 nan 8.370 nan 0.000 0.517 185 Q N -1.277 118.546 119.800 0.039 0.000 2.479 185 Q HA 0.409 4.750 4.340 0.002 0.000 0.276 185 Q C -0.422 175.693 176.000 0.191 0.000 0.989 185 Q CA -1.205 54.713 55.803 0.192 0.000 0.864 185 Q CB 1.469 30.337 28.738 0.216 0.000 1.444 185 Q HN -0.048 nan 8.270 nan 0.000 0.388 189 P HA 0.142 nan 4.420 nan 0.000 0.221 189 P C 0.689 177.993 177.300 0.007 0.000 1.145 189 P CA 1.107 64.221 63.100 0.023 0.000 0.795 189 P CB -0.142 31.577 31.700 0.032 0.000 0.775 190 V N -3.146 116.776 119.914 0.014 0.000 2.547 190 V HA 0.426 4.547 4.120 0.002 0.000 0.299 190 V C -0.112 175.992 176.094 0.017 0.000 1.040 190 V CA -1.227 61.078 62.300 0.008 0.000 0.913 190 V CB 1.408 33.239 31.823 0.014 0.000 0.992 190 V HN -0.221 nan 8.190 nan 0.000 0.449 191 D N 2.750 123.161 120.400 0.017 0.000 2.364 191 D HA 0.026 4.667 4.640 0.002 0.000 0.236 191 D C 1.105 177.426 176.300 0.034 0.000 1.221 191 D CA 0.198 54.217 54.000 0.033 0.000 0.891 191 D CB 0.844 41.675 40.800 0.051 0.000 1.190 191 D HN 0.755 nan 8.370 nan 0.000 0.449 192 R N 0.333 120.859 120.500 0.043 0.000 2.096 192 R HA -0.121 4.220 4.340 0.002 0.000 0.235 192 R C 1.088 177.370 176.300 -0.030 0.000 1.127 192 R CA 1.035 57.160 56.100 0.041 0.000 0.968 192 R CB 0.141 30.479 30.300 0.063 0.000 0.861 192 R HN 0.585 nan 8.270 nan 0.000 0.440 196 G N -0.092 108.462 108.800 -0.410 0.000 2.462 196 G HA2 -0.109 3.852 3.960 0.002 0.000 0.220 196 G HA3 -0.109 3.852 3.960 0.002 0.000 0.220 196 G C 1.260 176.082 174.900 -0.129 0.000 1.121 196 G CA 1.611 46.545 45.100 -0.277 0.000 0.758 196 G HN 0.452 nan 8.290 nan 0.000 0.559 197 F N 1.495 121.408 119.950 -0.061 0.000 2.134 197 F HA 0.049 4.577 4.527 0.002 0.000 0.299 197 F C 3.024 178.804 175.800 -0.034 0.000 1.097 197 F CA 0.868 58.808 58.000 -0.101 0.000 1.264 197 F CB -0.181 38.652 39.000 -0.279 0.000 1.001 197 F HN 0.229 nan 8.300 nan 0.000 0.479 198 A N -0.280 122.578 122.820 0.063 0.000 1.898 198 A HA -0.189 4.132 4.320 0.002 0.000 0.216 198 A C 1.777 179.416 177.584 0.093 0.000 1.181 198 A CA 1.723 53.788 52.037 0.046 0.000 0.620 198 A CB -1.316 17.674 19.000 -0.017 0.000 0.819 198 A HN 0.515 nan 8.150 nan 0.000 0.442 199 H N -1.272 117.866 119.070 0.113 0.000 2.289 199 H HA -0.226 4.331 4.556 0.002 0.000 0.296 199 H C 2.376 177.758 175.328 0.090 0.000 1.091 199 H CA 1.708 57.806 56.048 0.082 0.000 1.274 199 H CB -0.073 29.711 29.762 0.037 0.000 1.364 199 H HN 0.568 nan 8.280 nan 0.000 0.490 200 Q N 0.898 120.827 119.800 0.215 0.000 2.030 200 Q HA -0.157 4.184 4.340 0.002 0.000 0.204 200 Q C 2.521 178.608 176.000 0.146 0.000 0.986 200 Q CA 1.699 57.605 55.803 0.171 0.000 0.843 200 Q CB -0.367 28.516 28.738 0.243 0.000 0.904 200 Q HN 0.483 nan 8.270 nan 0.000 0.420 201 A N -0.059 122.863 122.820 0.170 0.000 1.940 201 A HA -0.175 4.146 4.320 0.002 0.000 0.219 201 A C 2.090 179.745 177.584 0.118 0.000 1.176 201 A CA 1.598 53.717 52.037 0.137 0.000 0.631 201 A CB -0.755 18.353 19.000 0.179 0.000 0.814 201 A HN 0.505 nan 8.150 nan 0.000 0.446 202 I N -1.108 119.581 120.570 0.199 0.000 2.315 202 I HA -0.225 3.946 4.170 0.002 0.000 0.248 202 I C 2.715 178.857 176.117 0.042 0.000 1.117 202 I CA 1.197 62.624 61.300 0.212 0.000 1.404 202 I CB -0.229 37.943 38.000 0.286 0.000 1.071 202 I HN 0.265 nan 8.210 nan 0.000 0.419 203 R N 0.441 120.976 120.500 0.060 0.000 2.090 203 R HA -0.124 4.217 4.340 0.002 0.000 0.228 203 R C 1.775 178.065 176.300 -0.016 0.000 1.110 203 R CA 1.203 57.319 56.100 0.027 0.000 0.973 203 R CB -0.384 29.940 30.300 0.039 0.000 0.869 203 R HN 0.239 nan 8.270 nan 0.000 0.440 204 D N 0.786 121.173 120.400 -0.022 0.000 2.203 204 D HA -0.173 4.468 4.640 0.002 0.000 0.199 204 D C 1.528 177.751 176.300 -0.128 0.000 0.997 204 D CA 1.220 55.190 54.000 -0.051 0.000 0.863 204 D CB -0.014 40.771 40.800 -0.025 0.000 0.928 204 D HN 0.169 nan 8.370 nan 0.000 0.458 205 Q N -1.056 118.583 119.800 -0.269 0.000 2.360 205 Q HA 0.231 4.572 4.340 0.002 0.000 0.202 205 Q C 1.234 177.163 176.000 -0.118 0.000 0.915 205 Q CA 0.573 56.153 55.803 -0.372 0.000 0.943 205 Q CB 0.949 28.987 28.738 -1.167 0.000 1.064 205 Q HN 0.337 nan 8.270 nan 0.000 0.511 206 G N 0.533 109.302 108.800 -0.052 0.000 2.132 206 G HA2 -0.243 3.718 3.960 0.002 0.000 0.234 206 G HA3 -0.243 3.718 3.960 0.002 0.000 0.234 206 G C 0.188 175.131 174.900 0.071 0.000 0.989 206 G CA 0.196 45.313 45.100 0.028 0.000 0.676 206 G HN 0.218 nan 8.290 nan 0.000 0.522 207 V N 1.016 120.967 119.914 0.061 0.000 2.614 207 V HA 0.392 4.513 4.120 0.002 0.000 0.291 207 V C 0.583 176.730 176.094 0.089 0.000 1.049 207 V CA 0.149 62.517 62.300 0.114 0.000 1.038 207 V CB 1.698 33.611 31.823 0.151 0.000 0.980 207 V HN 0.395 nan 8.190 nan 0.000 0.481 208 D N 4.962 125.422 120.400 0.101 0.000 2.441 208 D HA 0.210 4.851 4.640 0.002 0.000 0.221 208 D C -0.537 175.805 176.300 0.070 0.000 1.156 208 D CA -0.078 53.970 54.000 0.081 0.000 0.896 208 D CB 0.488 41.350 40.800 0.103 0.000 1.028 208 D HN 0.434 nan 8.370 nan 0.000 0.509 209 L N 4.648 125.899 121.223 0.047 0.000 2.272 209 L HA 0.482 4.823 4.340 0.002 0.000 0.289 209 L C -0.280 176.586 176.870 -0.006 0.000 1.032 209 L CA -0.723 54.135 54.840 0.030 0.000 0.810 209 L CB 0.611 42.686 42.059 0.027 0.000 1.205 209 L HN 0.313 nan 8.230 nan 0.000 0.422 210 R N 6.181 126.674 120.500 -0.012 0.000 2.352 210 R HA 0.454 4.795 4.340 0.002 0.000 0.304 210 R C -0.859 175.412 176.300 -0.048 0.000 1.104 210 R CA -0.581 55.502 56.100 -0.028 0.000 0.991 210 R CB 1.331 31.625 30.300 -0.010 0.000 1.140 210 R HN 0.584 nan 8.270 nan 0.000 0.540 211 L N 0.218 121.391 121.223 -0.084 0.000 2.469 211 L HA 0.412 4.753 4.340 0.002 0.000 0.253 211 L C 1.450 178.282 176.870 -0.063 0.000 1.143 211 L CA -0.116 54.667 54.840 -0.096 0.000 0.804 211 L CB 0.738 42.692 42.059 -0.174 0.000 1.214 211 L HN 0.852 nan 8.230 nan 0.000 0.476 212 G N 0.185 108.954 108.800 -0.051 0.000 2.233 212 G HA2 -0.277 3.684 3.960 0.002 0.000 0.270 212 G HA3 -0.277 3.684 3.960 0.002 0.000 0.270 212 G C 0.202 175.086 174.900 -0.026 0.000 1.011 212 G CA 0.746 45.826 45.100 -0.034 0.000 0.762 212 G HN 0.868 nan 8.290 nan 0.000 0.511 213 T N -2.310 112.229 114.554 -0.025 0.000 2.893 213 T HA 0.903 5.253 4.350 0.002 0.000 0.291 213 T C -0.130 174.561 174.700 -0.015 0.000 1.028 213 T CA 0.576 62.665 62.100 -0.019 0.000 0.995 213 T CB 2.254 71.111 68.868 -0.018 0.000 1.051 213 T HN 1.727 nan 8.240 nan 0.000 0.470 214 A N 2.533 125.346 122.820 -0.013 0.000 2.430 214 A HA 0.839 5.160 4.320 0.002 0.000 0.300 214 A C -1.069 176.509 177.584 -0.010 0.000 1.124 214 A CA -0.957 51.073 52.037 -0.012 0.000 0.766 214 A CB 1.564 20.557 19.000 -0.012 0.000 1.328 214 A HN 1.138 nan 8.150 nan 0.000 0.424 215 L N 1.021 122.238 121.223 -0.011 0.000 2.280 215 L HA 0.583 4.924 4.340 0.002 0.000 0.287 215 L C 0.578 177.441 176.870 -0.010 0.000 1.023 215 L CA 0.376 55.209 54.840 -0.010 0.000 0.819 215 L CB 1.461 43.514 42.059 -0.011 0.000 1.212 215 L HN 0.546 nan 8.230 nan 0.000 0.420 216 S N 2.884 118.578 115.700 -0.009 0.000 2.441 216 S HA 0.290 4.761 4.470 0.002 0.000 0.224 216 S C 0.051 174.647 174.600 -0.008 0.000 1.043 216 S CA 0.328 58.523 58.200 -0.008 0.000 0.948 216 S CB 0.095 63.290 63.200 -0.007 0.000 0.810 216 S HN 0.751 nan 8.310 nan 0.000 0.504 217 E N 0.052 120.247 120.200 -0.007 0.000 2.390 217 E HA 0.505 4.855 4.350 0.002 0.000 0.277 217 E C -1.803 174.793 176.600 -0.006 0.000 0.939 217 E CA -0.469 55.928 56.400 -0.005 0.000 0.769 217 E CB 2.676 32.375 29.700 -0.003 0.000 1.251 217 E HN -0.103 nan 8.360 nan 0.000 0.450 218 V N 1.490 121.403 119.914 -0.002 0.000 2.531 218 V HA 0.406 4.527 4.120 0.002 0.000 0.301 218 V C -0.626 175.479 176.094 0.019 0.000 1.034 218 V CA -0.613 61.687 62.300 -0.000 0.000 0.865 218 V CB 1.783 33.602 31.823 -0.007 0.000 0.995 218 V HN 0.579 nan 8.190 nan 0.000 0.424 219 S N 4.613 120.325 115.700 0.020 0.000 2.596 219 S HA 0.583 5.054 4.470 0.002 0.000 0.318 219 S C -1.264 173.377 174.600 0.069 0.000 1.097 219 S CA -0.459 57.765 58.200 0.040 0.000 1.080 219 S CB 0.603 63.814 63.200 0.018 0.000 0.991 219 S HN 0.685 nan 8.310 nan 0.000 0.471 220 Y N 5.234 125.521 120.300 -0.021 0.000 2.328 220 Y HA 0.507 5.058 4.550 0.001 0.000 0.337 220 Y C -0.384 175.525 175.900 0.015 0.000 1.008 220 Y CA -0.506 57.584 58.100 -0.017 0.000 1.129 220 Y CB 0.994 39.439 38.460 -0.026 0.000 1.185 220 Y HN 0.629 nan 8.280 nan 0.000 0.476 221 Q N 6.410 125.809 119.800 -0.668 0.000 2.327 221 Q HA 0.381 4.722 4.340 0.002 0.000 0.270 221 Q C -0.800 174.774 176.000 -0.710 0.000 1.022 221 Q CA -1.097 54.403 55.803 -0.506 0.000 0.773 221 Q CB 2.513 31.159 28.738 -0.154 0.000 1.251 221 Q HN 0.643 nan 8.270 nan 0.000 0.457 222 V N 2.319 121.859 119.914 -0.623 0.000 3.032 222 V HA -0.119 4.002 4.120 0.002 0.000 0.307 222 V C -0.037 175.984 176.094 -0.123 0.000 1.097 222 V CA 0.593 62.713 62.300 -0.301 0.000 1.191 222 V CB 1.388 33.156 31.823 -0.092 0.000 0.964 222 V HN 0.802 nan 8.190 nan 0.000 0.494 223 Q N 3.093 122.877 119.800 -0.027 0.000 2.331 223 Q HA 0.334 4.675 4.340 0.002 0.000 0.257 223 Q C 0.594 176.608 176.000 0.023 0.000 0.957 223 Q CA 0.515 56.325 55.803 0.012 0.000 0.923 223 Q CB 1.478 30.245 28.738 0.048 0.000 1.212 223 Q HN 0.932 nan 8.270 nan 0.000 0.443 224 T N 0.393 114.969 114.554 0.038 0.000 3.051 224 T HA 0.078 4.429 4.350 0.002 0.000 0.255 224 T C 0.220 174.972 174.700 0.085 0.000 1.085 224 T CA 0.556 62.685 62.100 0.049 0.000 1.109 224 T CB -0.196 68.697 68.868 0.041 0.000 0.921 224 T HN 0.646 nan 8.240 nan 0.000 0.488 225 H N 0.956 120.022 119.070 -0.007 0.000 2.511 225 H HA 0.606 5.163 4.556 0.002 0.000 0.328 225 H C -1.416 173.909 175.328 -0.005 0.000 1.044 225 H CA -0.919 55.125 56.048 -0.008 0.000 1.212 225 H CB 1.180 30.934 29.762 -0.013 0.000 1.428 225 H HN -0.044 nan 8.280 nan 0.000 0.483 226 V N 5.373 125.026 119.914 -0.434 0.000 2.333 226 V HA 0.518 4.638 4.120 0.002 0.000 0.274 226 V C 0.445 176.215 176.094 -0.541 0.000 1.028 226 V CA -0.282 61.805 62.300 -0.356 0.000 0.851 226 V CB 0.495 32.217 31.823 -0.168 0.000 1.000 226 V HN 1.037 nan 8.190 nan 0.000 0.456 227 A N 4.663 127.194 122.820 -0.482 0.000 2.340 227 A HA 0.778 5.099 4.320 0.002 0.000 0.268 227 A C 0.387 177.876 177.584 -0.158 0.000 1.100 227 A CA 0.038 51.883 52.037 -0.321 0.000 0.803 227 A CB 0.786 19.706 19.000 -0.133 0.000 1.043 227 A HN 1.058 nan 8.150 nan 0.000 0.488 228 S N 0.179 115.827 115.700 -0.086 0.000 2.595 228 S HA 0.426 4.897 4.470 0.002 0.000 0.281 228 S C -0.072 174.509 174.600 -0.031 0.000 1.117 228 S CA -0.492 57.673 58.200 -0.059 0.000 0.873 228 S CB 1.773 64.943 63.200 -0.051 0.000 1.108 228 S HN 0.596 nan 8.310 nan 0.000 0.477 229 D N 1.183 121.565 120.400 -0.030 0.000 2.183 229 D HA 0.084 4.725 4.640 0.002 0.000 0.205 229 D C 2.117 178.410 176.300 -0.012 0.000 0.962 229 D CA 1.225 55.213 54.000 -0.021 0.000 0.849 229 D CB -0.092 40.693 40.800 -0.024 0.000 0.978 229 D HN 0.715 nan 8.370 nan 0.000 0.488 230 A N 1.169 123.982 122.820 -0.012 0.000 1.978 230 A HA -0.108 4.213 4.320 0.002 0.000 0.220 230 A C 2.146 179.730 177.584 0.001 0.000 1.170 230 A CA 1.870 53.904 52.037 -0.006 0.000 0.636 230 A CB -0.386 18.610 19.000 -0.006 0.000 0.810 230 A HN 0.231 nan 8.150 nan 0.000 0.448 231 A N -1.717 121.106 122.820 0.005 0.000 2.238 231 A HA 0.410 4.730 4.320 0.002 0.000 0.208 231 A C 1.738 179.333 177.584 0.018 0.000 1.177 231 A CA 1.134 53.182 52.037 0.019 0.000 0.804 231 A CB -1.039 17.984 19.000 0.040 0.000 0.823 231 A HN 1.922 nan 8.150 nan 0.000 0.482 232 G N -0.452 108.353 108.800 0.009 0.000 2.176 232 G HA2 -0.235 3.726 3.960 0.002 0.000 0.252 232 G HA3 -0.235 3.726 3.960 0.002 0.000 0.252 232 G C -0.208 174.699 174.900 0.012 0.000 1.024 232 G CA 0.462 45.567 45.100 0.008 0.000 0.755 232 G HN 0.645 nan 8.290 nan 0.000 0.507 233 E N -0.091 120.117 120.200 0.013 0.000 2.222 233 E HA 0.421 4.772 4.350 0.002 0.000 0.272 233 E C -0.441 176.160 176.600 0.001 0.000 0.982 233 E CA -0.922 55.490 56.400 0.021 0.000 0.842 233 E CB 1.081 30.808 29.700 0.046 0.000 1.144 233 E HN 0.156 nan 8.360 nan 0.000 0.397 234 D N 1.104 121.508 120.400 0.006 0.000 2.401 234 D HA -0.033 4.608 4.640 0.002 0.000 0.254 234 D C 0.509 176.781 176.300 -0.046 0.000 1.192 234 D CA 0.229 54.220 54.000 -0.014 0.000 0.885 234 D CB 0.736 41.547 40.800 0.017 0.000 1.147 234 D HN 0.454 nan 8.370 nan 0.000 0.478 235 T N 0.762 115.263 114.554 -0.088 0.000 3.145 235 T HA 0.383 4.734 4.350 0.002 0.000 0.255 235 T C 1.357 175.944 174.700 -0.188 0.000 1.039 235 T CA 0.171 62.202 62.100 -0.115 0.000 0.928 235 T CB 0.381 69.191 68.868 -0.097 0.000 1.029 235 T HN 0.261 nan 8.240 nan 0.000 0.554 236 A N 1.500 124.142 122.820 -0.295 0.000 1.975 236 A HA 0.105 4.426 4.320 0.002 0.000 0.215 236 A C 1.632 178.831 177.584 -0.641 0.000 1.170 236 A CA 0.474 52.189 52.037 -0.538 0.000 0.656 236 A CB -0.311 18.212 19.000 -0.795 0.000 0.821 236 A HN 0.687 nan 8.150 nan 0.000 0.449 237 H N -0.612 118.395 119.070 -0.105 0.000 2.475 237 H HA 0.258 4.815 4.556 0.001 0.000 0.276 237 H C -0.158 174.946 175.328 -0.374 0.000 1.126 237 H CA -0.316 55.644 56.048 -0.147 0.000 1.023 237 H CB -0.054 29.698 29.762 -0.016 0.000 1.669 237 H HN 0.487 nan 8.280 nan 0.000 0.573 238 Q N 1.167 120.760 119.800 -0.345 0.000 2.340 238 Q HA 0.128 4.469 4.340 0.002 0.000 0.249 238 Q C -0.366 175.243 176.000 -0.652 0.000 0.957 238 Q CA 0.011 55.599 55.803 -0.358 0.000 0.882 238 Q CB 0.995 29.620 28.738 -0.188 0.000 1.235 238 Q HN 0.462 nan 8.270 nan 0.000 0.439 239 H N 3.571 122.672 119.070 0.052 0.000 2.854 239 H HA 0.153 4.710 4.556 0.001 0.000 0.275 239 H C 0.822 176.184 175.328 0.057 0.000 1.198 239 H CA -0.089 56.000 56.048 0.070 0.000 1.489 239 H CB 0.262 30.090 29.762 0.110 0.000 1.519 239 H HN 0.650 nan 8.280 nan 0.000 0.503 240 I N -1.234 119.388 120.570 0.086 0.000 3.001 240 I HA -0.020 4.151 4.170 0.002 0.000 0.268 240 I C 1.580 177.757 176.117 0.099 0.000 1.267 240 I CA 0.967 62.305 61.300 0.062 0.000 1.472 240 I CB 0.114 38.126 38.000 0.019 0.000 1.089 240 I HN -0.053 nan 8.210 nan 0.000 0.468 241 K N 1.730 122.215 120.400 0.142 0.000 2.417 241 K HA 0.379 4.700 4.320 0.002 0.000 0.196 241 K C 0.601 177.346 176.600 0.242 0.000 1.023 241 K CA 0.624 57.012 56.287 0.169 0.000 1.122 241 K CB 0.099 32.692 32.500 0.154 0.000 0.850 241 K HN 0.648 nan 8.250 nan 0.000 0.521 242 G N -0.436 108.486 108.800 0.204 0.000 2.447 242 G HA2 -0.165 3.796 3.960 0.002 0.000 0.220 242 G HA3 -0.165 3.796 3.960 0.002 0.000 0.220 242 G C -1.647 173.383 174.900 0.217 0.000 1.261 242 G CA -0.416 44.781 45.100 0.160 0.000 1.000 242 G HN 0.334 nan 8.290 nan 0.000 0.515 243 H N -0.722 118.345 119.070 -0.005 0.000 2.954 243 H HA 0.596 5.153 4.556 0.001 0.000 0.361 243 H C -1.118 174.216 175.328 0.010 0.000 1.122 243 H CA -0.672 55.369 56.048 -0.012 0.000 1.217 243 H CB 1.487 31.228 29.762 -0.035 0.000 1.776 243 H HN 0.546 nan 8.280 nan 0.000 0.533 244 L N 3.001 123.890 121.223 -0.556 0.000 2.322 244 L HA 0.322 4.663 4.340 0.002 0.000 0.281 244 L C 0.181 176.776 176.870 -0.458 0.000 1.014 244 L CA -0.618 54.030 54.840 -0.321 0.000 0.815 244 L CB 1.892 43.867 42.059 -0.140 0.000 1.247 244 L HN 0.374 nan 8.230 nan 0.000 0.421 245 S N 4.002 119.589 115.700 -0.188 0.000 2.530 245 S HA 0.701 5.172 4.470 0.002 0.000 0.322 245 S C -0.635 173.936 174.600 -0.049 0.000 1.085 245 S CA -0.582 57.562 58.200 -0.094 0.000 1.096 245 S CB 0.441 63.644 63.200 0.006 0.000 0.988 245 S HN 0.407 nan 8.310 nan 0.000 0.466 246 L N 3.788 124.985 121.223 -0.043 0.000 2.317 246 L HA 0.592 4.933 4.340 0.002 0.000 0.281 246 L C 0.107 176.968 176.870 -0.015 0.000 1.024 246 L CA -0.817 54.008 54.840 -0.025 0.000 0.810 246 L CB 1.843 43.889 42.059 -0.022 0.000 1.240 246 L HN 0.404 nan 8.230 nan 0.000 0.427 247 T N 3.620 118.168 114.554 -0.010 0.000 2.794 247 T HA 0.592 4.943 4.350 0.002 0.000 0.280 247 T C 0.090 174.785 174.700 -0.008 0.000 0.987 247 T CA -0.479 61.616 62.100 -0.008 0.000 0.993 247 T CB 1.140 70.004 68.868 -0.006 0.000 0.939 247 T HN 0.298 nan 8.240 nan 0.000 0.449 248 L N 1.803 123.021 121.223 -0.009 0.000 2.400 248 L HA 0.376 4.717 4.340 0.002 0.000 0.264 248 L C 1.903 178.768 176.870 -0.009 0.000 1.061 248 L CA -0.838 53.996 54.840 -0.009 0.000 0.799 248 L CB 0.812 42.865 42.059 -0.009 0.000 1.240 248 L HN 0.760 nan 8.230 nan 0.000 0.461 249 S N -0.520 115.175 115.700 -0.009 0.000 2.507 249 S HA -0.132 4.339 4.470 0.002 0.000 0.235 249 S C 0.993 175.588 174.600 -0.009 0.000 0.988 249 S CA 0.961 59.156 58.200 -0.009 0.000 0.944 249 S CB -0.660 62.535 63.200 -0.010 0.000 0.762 249 S HN 0.839 nan 8.310 nan 0.000 0.526 250 N N 0.931 119.625 118.700 -0.010 0.000 2.268 250 N HA 0.281 5.022 4.740 0.002 0.000 0.204 250 N C 1.189 176.693 175.510 -0.009 0.000 1.124 250 N CA 0.355 53.399 53.050 -0.010 0.000 0.838 250 N CB -0.541 37.939 38.487 -0.011 0.000 0.994 250 N HN 0.465 nan 8.380 nan 0.000 0.489 251 G N -0.112 108.683 108.800 -0.008 0.000 2.196 251 G HA2 -0.366 3.595 3.960 0.002 0.000 0.268 251 G HA3 -0.366 3.595 3.960 0.002 0.000 0.268 251 G C -0.373 174.522 174.900 -0.008 0.000 0.975 251 G CA 0.586 45.681 45.100 -0.007 0.000 0.648 251 G HN 0.605 nan 8.290 nan 0.000 0.538 252 E N -0.054 120.140 120.200 -0.009 0.000 2.373 252 E HA 0.489 4.840 4.350 0.002 0.000 0.267 252 E C 0.237 176.831 176.600 -0.010 0.000 1.032 252 E CA -0.450 55.944 56.400 -0.010 0.000 0.889 252 E CB 0.784 30.477 29.700 -0.012 0.000 0.984 252 E HN 0.327 nan 8.360 nan 0.000 0.425 253 L N 2.653 123.870 121.223 -0.011 0.000 2.334 253 L HA 0.416 4.757 4.340 0.002 0.000 0.277 253 L C -0.272 176.587 176.870 -0.019 0.000 1.075 253 L CA -0.246 54.588 54.840 -0.010 0.000 0.804 253 L CB 0.363 42.419 42.059 -0.003 0.000 1.174 253 L HN 0.397 nan 8.230 nan 0.000 0.438 254 L N 1.993 123.201 121.223 -0.024 0.000 2.381 254 L HA 0.510 4.851 4.340 0.002 0.000 0.274 254 L C -0.834 176.002 176.870 -0.055 0.000 0.988 254 L CA -0.591 54.224 54.840 -0.042 0.000 0.824 254 L CB 2.109 44.153 42.059 -0.024 0.000 1.263 254 L HN 0.594 nan 8.230 nan 0.000 0.410 255 E N 1.887 122.046 120.200 -0.068 0.000 2.175 255 E HA 0.574 4.925 4.350 0.002 0.000 0.278 255 E C -0.919 175.623 176.600 -0.097 0.000 0.969 255 E CA 0.078 56.449 56.400 -0.049 0.000 0.796 255 E CB 1.946 31.733 29.700 0.145 0.000 1.104 255 E HN 0.430 nan 8.360 nan 0.000 0.395 256 T N 1.741 116.189 114.554 -0.177 0.000 2.889 256 T HA 0.214 4.565 4.350 0.002 0.000 0.315 256 T C -0.708 173.928 174.700 -0.107 0.000 1.291 256 T CA -0.679 61.429 62.100 0.013 0.000 1.028 256 T CB 0.795 69.760 68.868 0.162 0.000 1.235 256 T HN 0.346 nan 8.240 nan 0.000 0.491 257 D N 1.549 121.924 120.400 -0.041 0.000 2.350 257 D HA 0.235 4.876 4.640 0.002 0.000 0.213 257 D C 0.208 176.491 176.300 -0.028 0.000 1.031 257 D CA 0.254 54.194 54.000 -0.099 0.000 0.861 257 D CB 0.747 41.422 40.800 -0.209 0.000 0.926 257 D HN 0.263 nan 8.370 nan 0.000 0.520 258 L N 0.452 121.663 121.223 -0.020 0.000 2.643 258 L HA 0.370 4.711 4.340 0.002 0.000 0.257 258 L C -2.410 174.447 176.870 -0.021 0.000 0.922 258 L CA -0.914 53.922 54.840 -0.008 0.000 0.909 258 L CB 2.097 44.167 42.059 0.020 0.000 1.424 258 L HN -0.225 nan 8.230 nan 0.000 0.422 259 L N 5.508 126.710 121.223 -0.034 0.000 2.333 259 L HA 0.748 5.089 4.340 0.002 0.000 0.280 259 L C -1.093 175.765 176.870 -0.019 0.000 1.004 259 L CA -0.181 54.638 54.840 -0.034 0.000 0.820 259 L CB 1.308 43.335 42.059 -0.053 0.000 1.247 259 L HN 0.554 nan 8.230 nan 0.000 0.416 263 I N -2.329 118.201 120.570 -0.066 0.000 3.884 263 I HA 0.631 4.802 4.170 0.002 0.000 0.330 263 I C 0.677 176.759 176.117 -0.059 0.000 1.451 263 I CA 0.276 61.543 61.300 -0.055 0.000 1.165 263 I CB 0.304 38.282 38.000 -0.037 0.000 1.097 263 I HN 1.041 nan 8.210 nan 0.000 0.404 264 G N 0.967 109.717 108.800 -0.084 0.000 2.423 264 G HA2 0.199 4.160 3.960 0.002 0.000 0.684 264 G HA3 0.199 4.160 3.960 0.002 0.000 0.684 264 G C -0.961 173.905 174.900 -0.057 0.000 1.309 264 G CA -0.481 44.575 45.100 -0.073 0.000 0.950 264 G HN 0.755 nan 8.290 nan 0.000 0.587 265 V N -2.577 117.315 119.914 -0.037 0.000 2.914 265 V HA 0.969 5.090 4.120 0.002 0.000 0.314 265 V C 0.006 176.098 176.094 -0.004 0.000 1.084 265 V CA -0.995 61.295 62.300 -0.017 0.000 0.963 265 V CB 1.988 33.807 31.823 -0.007 0.000 1.025 265 V HN 1.268 nan 8.190 nan 0.000 0.432 266 R N 2.616 123.115 120.500 -0.001 0.000 2.534 266 R HA 0.608 4.949 4.340 0.002 0.000 0.301 266 R C -2.901 173.401 176.300 0.004 0.000 0.961 266 R CA -2.065 54.035 56.100 0.000 0.000 0.871 266 R CB 2.375 32.672 30.300 -0.003 0.000 1.170 266 R HN 0.599 nan 8.270 nan 0.000 0.446 267 P HA -0.132 nan 4.420 nan 0.000 0.264 267 P C -1.011 176.289 177.300 0.001 0.000 1.173 267 P CA 0.569 63.671 63.100 0.002 0.000 0.761 267 P CB 0.460 32.159 31.700 -0.001 0.000 0.794 268 E N 1.906 122.107 120.200 0.002 0.000 2.104 268 E HA 0.060 4.411 4.350 0.002 0.000 0.278 268 E C 0.654 177.250 176.600 -0.007 0.000 1.127 268 E CA 0.439 56.839 56.400 -0.001 0.000 0.897 268 E CB 0.167 29.870 29.700 0.004 0.000 1.043 268 E HN 0.488 nan 8.360 nan 0.000 0.410 269 T N -0.708 113.840 114.554 -0.010 0.000 3.043 269 T HA -0.008 4.343 4.350 0.002 0.000 0.272 269 T C 1.429 176.119 174.700 -0.016 0.000 0.990 269 T CA -0.277 61.815 62.100 -0.013 0.000 0.897 269 T CB 0.391 69.252 68.868 -0.012 0.000 1.111 269 T HN 0.105 nan 8.240 nan 0.000 0.529 270 Q N 0.844 120.634 119.800 -0.016 0.000 2.050 270 Q HA 0.073 4.414 4.340 0.002 0.000 0.202 270 Q C 1.912 177.898 176.000 -0.024 0.000 0.980 270 Q CA 1.250 57.041 55.803 -0.019 0.000 0.840 270 Q CB -0.644 28.083 28.738 -0.019 0.000 0.898 270 Q HN 0.384 nan 8.270 nan 0.000 0.424 271 L N -0.051 121.155 121.223 -0.027 0.000 2.012 271 L HA -0.142 4.198 4.340 0.002 0.000 0.210 271 L C 2.164 179.017 176.870 -0.029 0.000 1.073 271 L CA 2.199 57.019 54.840 -0.034 0.000 0.748 271 L CB -1.376 40.658 42.059 -0.042 0.000 0.891 271 L HN 0.319 nan 8.230 nan 0.000 0.431 272 A N -0.739 122.065 122.820 -0.027 0.000 1.902 272 A HA -0.228 4.093 4.320 0.002 0.000 0.217 272 A C 2.391 179.962 177.584 -0.021 0.000 1.181 272 A CA 1.734 53.757 52.037 -0.024 0.000 0.623 272 A CB -0.436 18.549 19.000 -0.025 0.000 0.818 272 A HN 0.441 nan 8.150 nan 0.000 0.443 273 R N -0.181 120.307 120.500 -0.019 0.000 2.070 273 R HA -0.113 4.227 4.340 0.002 0.000 0.233 273 R C 1.676 177.966 176.300 -0.017 0.000 1.137 273 R CA 1.463 57.553 56.100 -0.017 0.000 0.945 273 R CB -0.594 29.697 30.300 -0.016 0.000 0.845 273 R HN 0.411 nan 8.270 nan 0.000 0.430 274 D N 0.932 121.321 120.400 -0.019 0.000 2.158 274 D HA -0.147 4.494 4.640 0.002 0.000 0.197 274 D C 1.534 177.824 176.300 -0.017 0.000 0.995 274 D CA 1.601 55.590 54.000 -0.019 0.000 0.846 274 D CB -0.196 40.590 40.800 -0.023 0.000 0.941 274 D HN 0.324 nan 8.370 nan 0.000 0.456 275 A N -0.497 122.313 122.820 -0.016 0.000 2.238 275 A HA 0.397 4.718 4.320 0.002 0.000 0.208 275 A C 1.802 179.381 177.584 -0.009 0.000 1.177 275 A CA 1.061 53.092 52.037 -0.010 0.000 0.804 275 A CB -0.310 18.687 19.000 -0.006 0.000 0.823 275 A HN 0.261 nan 8.150 nan 0.000 0.482 276 G N -1.243 107.549 108.800 -0.012 0.000 2.143 276 G HA2 -0.220 3.741 3.960 0.002 0.000 0.249 276 G HA3 -0.220 3.741 3.960 0.002 0.000 0.249 276 G C 0.130 175.021 174.900 -0.015 0.000 0.981 276 G CA 0.302 45.395 45.100 -0.013 0.000 0.665 276 G HN 0.433 nan 8.290 nan 0.000 0.528 277 L N 0.759 121.971 121.223 -0.018 0.000 2.439 277 L HA 0.551 4.892 4.340 0.002 0.000 0.269 277 L C 1.367 178.223 176.870 -0.023 0.000 1.179 277 L CA -0.125 54.701 54.840 -0.023 0.000 0.828 277 L CB 0.915 42.957 42.059 -0.027 0.000 1.106 277 L HN 0.366 nan 8.230 nan 0.000 0.467 278 A N 4.521 127.326 122.820 -0.025 0.000 2.462 278 A HA 0.490 4.811 4.320 0.002 0.000 0.243 278 A C -0.381 177.190 177.584 -0.021 0.000 1.076 278 A CA 0.087 52.111 52.037 -0.022 0.000 0.773 278 A CB 0.008 18.994 19.000 -0.023 0.000 1.010 278 A HN 0.605 nan 8.150 nan 0.000 0.493 279 I N 1.339 121.898 120.570 -0.017 0.000 2.533 279 I HA 0.452 4.623 4.170 0.002 0.000 0.290 279 I C 0.999 177.108 176.117 -0.012 0.000 1.056 279 I CA -0.257 61.034 61.300 -0.015 0.000 1.057 279 I CB 2.217 40.209 38.000 -0.014 0.000 1.240 279 I HN 0.806 nan 8.210 nan 0.000 0.423 280 G N 3.552 112.345 108.800 -0.011 0.000 2.611 280 G HA2 0.152 4.113 3.960 0.002 0.000 0.273 280 G HA3 0.152 4.113 3.960 0.002 0.000 0.273 280 G C 0.564 175.460 174.900 -0.007 0.000 1.305 280 G CA -0.276 44.819 45.100 -0.008 0.000 1.010 280 G HN 0.705 nan 8.290 nan 0.000 0.509 281 E N -0.420 119.776 120.200 -0.006 0.000 2.482 281 E HA -0.003 4.347 4.350 0.002 0.000 0.196 281 E C 1.901 178.498 176.600 -0.005 0.000 1.047 281 E CA 0.195 56.592 56.400 -0.006 0.000 0.869 281 E CB 0.123 29.820 29.700 -0.005 0.000 0.836 281 E HN 0.375 nan 8.360 nan 0.000 0.520 282 L N -0.183 121.038 121.223 -0.004 0.000 2.607 282 L HA 0.220 4.561 4.340 0.002 0.000 0.228 282 L C 1.238 178.107 176.870 -0.003 0.000 1.123 282 L CA 0.362 55.200 54.840 -0.002 0.000 0.890 282 L CB 0.070 42.129 42.059 0.001 0.000 1.103 282 L HN 0.214 nan 8.230 nan 0.000 0.468 283 G N 0.387 109.184 108.800 -0.005 0.000 2.143 283 G HA2 -0.209 3.752 3.960 0.002 0.000 0.249 283 G HA3 -0.209 3.752 3.960 0.002 0.000 0.249 283 G C 0.428 175.324 174.900 -0.006 0.000 0.981 283 G CA -0.073 45.023 45.100 -0.006 0.000 0.665 283 G HN 0.505 nan 8.290 nan 0.000 0.528 284 G N -0.745 108.052 108.800 -0.006 0.000 2.434 284 G HA2 0.656 4.617 3.960 0.002 0.000 0.330 284 G HA3 0.656 4.617 3.960 0.002 0.000 0.330 284 G C 0.338 175.231 174.900 -0.012 0.000 1.155 284 G CA -1.002 44.093 45.100 -0.008 0.000 0.917 284 G HN 0.636 nan 8.290 nan 0.000 0.493 285 I N 0.383 120.944 120.570 -0.015 0.000 2.826 285 I HA -0.028 4.143 4.170 0.002 0.000 0.295 285 I C 0.885 176.989 176.117 -0.022 0.000 1.213 285 I CA 0.600 61.888 61.300 -0.020 0.000 1.436 285 I CB 0.591 38.577 38.000 -0.024 0.000 1.348 285 I HN 0.292 nan 8.210 nan 0.000 0.570 286 K N 7.078 127.463 120.400 -0.024 0.000 2.248 286 K HA 0.527 4.848 4.320 0.002 0.000 0.281 286 K C -0.895 175.686 176.600 -0.031 0.000 1.054 286 K CA -0.598 55.675 56.287 -0.022 0.000 0.903 286 K CB 0.888 33.376 32.500 -0.020 0.000 1.077 286 K HN 0.486 nan 8.250 nan 0.000 0.474 287 V N 1.318 121.216 119.914 -0.027 0.000 2.914 287 V HA 0.502 4.623 4.120 0.002 0.000 0.314 287 V C -0.357 175.725 176.094 -0.019 0.000 1.084 287 V CA -1.286 60.992 62.300 -0.036 0.000 0.963 287 V CB 1.498 33.300 31.823 -0.035 0.000 1.025 287 V HN 0.953 nan 8.190 nan 0.000 0.432 288 N N 2.718 121.403 118.700 -0.025 0.000 2.322 288 N HA 0.582 5.323 4.740 0.002 0.000 0.270 288 N C 0.159 175.690 175.510 0.034 0.000 1.286 288 N CA 0.246 53.296 53.050 0.000 0.000 0.948 288 N CB 0.560 39.040 38.487 -0.012 0.000 1.164 288 N HN 1.223 nan 8.380 nan 0.000 0.551 293 T N -0.260 114.150 114.554 -0.240 0.000 2.801 293 T HA 0.250 4.601 4.350 0.002 0.000 0.324 293 T C 1.362 175.993 174.700 -0.116 0.000 1.088 293 T CA 0.367 62.387 62.100 -0.134 0.000 0.975 293 T CB 0.433 69.239 68.868 -0.104 0.000 1.316 293 T HN 0.903 nan 8.240 nan 0.000 0.533 294 S N -1.118 114.536 115.700 -0.076 0.000 2.547 294 S HA 0.005 4.476 4.470 0.002 0.000 0.235 294 S C 0.437 175.002 174.600 -0.059 0.000 0.980 294 S CA 0.246 58.411 58.200 -0.059 0.000 0.941 294 S CB -0.482 62.694 63.200 -0.040 0.000 0.763 294 S HN 0.786 nan 8.310 nan 0.000 0.532 295 D N 2.114 122.473 120.400 -0.069 0.000 2.280 295 D HA 0.355 4.996 4.640 0.002 0.000 0.236 295 D C -2.136 174.107 176.300 -0.095 0.000 1.082 295 D CA -2.457 51.509 54.000 -0.057 0.000 0.834 295 D CB 1.977 42.763 40.800 -0.023 0.000 1.100 295 D HN -0.059 nan 8.370 nan 0.000 0.486 296 P HA 0.001 nan 4.420 nan 0.000 0.228 296 P C 0.553 177.790 177.300 -0.104 0.000 1.151 296 P CA 0.539 63.569 63.100 -0.116 0.000 0.770 296 P CB 0.313 31.981 31.700 -0.053 0.000 0.786 297 A N -1.177 121.631 122.820 -0.020 0.000 2.275 297 A HA 0.203 4.524 4.320 0.002 0.000 0.212 297 A C 0.894 178.521 177.584 0.072 0.000 1.201 297 A CA 0.158 52.246 52.037 0.085 0.000 0.843 297 A CB -0.430 18.668 19.000 0.162 0.000 0.873 297 A HN 0.125 nan 8.150 nan 0.000 0.492 298 I N -0.089 120.441 120.570 -0.066 0.000 2.418 298 I HA 0.401 4.572 4.170 0.002 0.000 0.287 298 I C -1.217 174.781 176.117 -0.198 0.000 1.008 298 I CA -0.708 60.544 61.300 -0.080 0.000 1.104 298 I CB 1.373 39.331 38.000 -0.070 0.000 1.264 298 I HN 0.111 nan 8.210 nan 0.000 0.438 299 Y N 4.170 124.425 120.300 -0.075 0.000 2.487 299 Y HA 0.798 5.349 4.550 0.002 0.000 0.337 299 Y C 0.257 176.120 175.900 -0.063 0.000 1.076 299 Y CA -0.676 57.389 58.100 -0.059 0.000 1.115 299 Y CB 2.164 40.589 38.460 -0.058 0.000 1.235 299 Y HN 0.594 nan 8.280 nan 0.000 0.468 300 A N 1.680 124.543 122.820 0.073 0.000 2.488 300 A HA 0.847 5.168 4.320 0.002 0.000 0.298 300 A C -1.511 176.077 177.584 0.006 0.000 1.044 300 A CA -0.551 51.497 52.037 0.018 0.000 0.693 300 A CB 1.205 20.195 19.000 -0.017 0.000 1.272 300 A HN 1.071 nan 8.150 nan 0.000 0.402 301 V N -0.843 119.064 119.914 -0.013 0.000 3.147 301 V HA 0.982 5.103 4.120 0.002 0.000 0.299 301 V C 0.181 176.248 176.094 -0.046 0.000 1.302 301 V CA 0.433 62.708 62.300 -0.041 0.000 1.015 301 V CB 0.967 32.765 31.823 -0.041 0.000 1.086 301 V HN 2.974 nan 8.190 nan 0.000 0.437 302 G N 2.443 111.203 108.800 -0.065 0.000 2.445 302 G HA2 -0.113 3.848 3.960 0.002 0.000 0.212 302 G HA3 -0.113 3.848 3.960 0.002 0.000 0.212 302 G C -0.051 174.829 174.900 -0.033 0.000 1.217 302 G CA 0.561 45.632 45.100 -0.049 0.000 1.002 302 G HN 1.059 nan 8.290 nan 0.000 0.574 303 D N 0.643 121.035 120.400 -0.014 0.000 2.218 303 D HA 0.149 4.790 4.640 0.002 0.000 0.204 303 D C 2.602 178.902 176.300 0.001 0.000 0.976 303 D CA 1.946 55.949 54.000 0.005 0.000 0.853 303 D CB -0.460 40.353 40.800 0.021 0.000 0.939 303 D HN 0.896 nan 8.370 nan 0.000 0.481 304 A N 0.161 122.977 122.820 -0.006 0.000 2.206 304 A HA 0.119 4.440 4.320 0.002 0.000 0.211 304 A C 0.916 178.492 177.584 -0.013 0.000 1.158 304 A CA 0.320 52.352 52.037 -0.008 0.000 0.761 304 A CB -0.112 18.883 19.000 -0.009 0.000 0.801 304 A HN 0.135 nan 8.150 nan 0.000 0.473 305 V N -2.311 117.591 119.914 -0.019 0.000 2.487 305 V HA 0.491 4.612 4.120 0.002 0.000 0.298 305 V C -0.593 175.489 176.094 -0.021 0.000 1.028 305 V CA -1.108 61.178 62.300 -0.024 0.000 0.860 305 V CB 1.300 33.101 31.823 -0.037 0.000 0.991 305 V HN 0.317 nan 8.190 nan 0.000 0.427 306 E N 3.061 123.253 120.200 -0.013 0.000 2.502 306 E HA 0.150 4.500 4.350 0.002 0.000 0.261 306 E C -0.169 176.429 176.600 -0.005 0.000 0.974 306 E CA 0.591 56.989 56.400 -0.004 0.000 0.936 306 E CB 0.713 30.412 29.700 -0.001 0.000 0.926 306 E HN 0.831 nan 8.360 nan 0.000 0.459 307 E N 1.875 122.081 120.200 0.010 0.000 2.249 307 E HA 0.166 4.517 4.350 0.002 0.000 0.263 307 E C -0.976 175.663 176.600 0.065 0.000 0.950 307 E CA -0.901 55.519 56.400 0.032 0.000 0.827 307 E CB 1.252 30.971 29.700 0.031 0.000 1.220 307 E HN 0.199 nan 8.360 nan 0.000 0.411 308 Q N 1.857 121.720 119.800 0.106 0.000 2.295 308 Q HA 0.063 4.404 4.340 0.002 0.000 0.259 308 Q C -1.141 174.938 176.000 0.132 0.000 0.976 308 Q CA -0.034 55.831 55.803 0.104 0.000 0.923 308 Q CB 0.632 29.444 28.738 0.123 0.000 1.185 308 Q HN 0.298 nan 8.270 nan 0.000 0.410 309 D N 3.075 123.531 120.400 0.093 0.000 2.351 309 D HA -0.062 4.579 4.640 0.002 0.000 0.251 309 D C 0.275 176.653 176.300 0.129 0.000 1.137 309 D CA -0.096 53.972 54.000 0.113 0.000 0.879 309 D CB 0.519 41.358 40.800 0.066 0.000 1.181 309 D HN 0.561 nan 8.370 nan 0.000 0.448 310 F N 4.110 124.083 119.950 0.039 0.000 2.031 310 F HA -0.224 4.305 4.527 0.002 0.000 0.295 310 F C 2.043 177.862 175.800 0.033 0.000 1.133 310 F CA 1.426 59.442 58.000 0.026 0.000 1.188 310 F CB -0.430 38.580 39.000 0.016 0.000 0.974 310 F HN 0.287 nan 8.300 nan 0.000 0.473 311 V N 0.291 120.364 119.914 0.265 0.000 2.277 311 V HA -0.396 3.725 4.120 0.002 0.000 0.253 311 V C 2.314 178.413 176.094 0.009 0.000 1.067 311 V CA 2.771 65.157 62.300 0.142 0.000 1.047 311 V CB -1.602 30.348 31.823 0.213 0.000 0.649 311 V HN 0.723 nan 8.190 nan 0.000 0.447 312 T N -4.242 110.311 114.554 -0.002 0.000 2.985 312 T HA 0.395 4.746 4.350 0.002 0.000 0.254 312 T C 1.520 176.198 174.700 -0.037 0.000 1.021 312 T CA 1.001 63.085 62.100 -0.027 0.000 0.957 312 T CB 0.937 69.785 68.868 -0.033 0.000 1.047 312 T HN 1.127 nan 8.240 nan 0.000 0.511 313 G N 1.637 110.414 108.800 -0.039 0.000 2.155 313 G HA2 -0.228 3.733 3.960 0.002 0.000 0.257 313 G HA3 -0.228 3.733 3.960 0.002 0.000 0.257 313 G C -0.017 174.877 174.900 -0.009 0.000 0.983 313 G CA 0.303 45.382 45.100 -0.034 0.000 0.676 313 G HN 0.678 nan 8.290 nan 0.000 0.528 314 Q N -0.209 119.590 119.800 -0.002 0.000 2.169 314 Q HA 0.709 5.050 4.340 0.002 0.000 0.234 314 Q C 0.621 176.631 176.000 0.015 0.000 0.980 314 Q CA -0.059 55.745 55.803 0.002 0.000 0.941 314 Q CB 1.115 29.850 28.738 -0.005 0.000 1.199 314 Q HN 0.821 nan 8.270 nan 0.000 0.496 315 A N 0.587 123.415 122.820 0.012 0.000 2.462 315 A HA 0.396 4.717 4.320 0.002 0.000 0.243 315 A C 0.307 177.902 177.584 0.019 0.000 1.076 315 A CA -0.184 51.864 52.037 0.017 0.000 0.773 315 A CB -0.362 18.643 19.000 0.009 0.000 1.010 315 A HN 0.813 nan 8.150 nan 0.000 0.493 316 C N 0.687 120.003 119.300 0.026 0.000 3.241 316 C HA 0.789 5.250 4.460 0.002 0.000 0.312 316 C C -0.826 174.179 174.990 0.026 0.000 1.350 316 C CA -1.065 57.968 59.018 0.026 0.000 1.415 316 C CB 0.252 28.013 27.740 0.035 0.000 1.770 316 C HN 0.788 nan 8.230 nan 0.000 0.466 317 L N 2.168 123.406 121.223 0.025 0.000 2.305 317 L HA 0.747 5.088 4.340 0.002 0.000 0.284 317 L C -0.329 176.563 176.870 0.037 0.000 1.013 317 L CA -0.394 54.461 54.840 0.025 0.000 0.819 317 L CB 1.732 43.803 42.059 0.020 0.000 1.227 317 L HN 0.814 nan 8.230 nan 0.000 0.417 318 V N 4.827 124.764 119.914 0.038 0.000 2.538 318 V HA 0.410 4.531 4.120 0.002 0.000 0.265 318 V C -2.378 173.746 176.094 0.050 0.000 0.977 318 V CA -1.274 61.056 62.300 0.050 0.000 0.852 318 V CB 1.531 33.381 31.823 0.046 0.000 1.058 318 V HN 0.578 nan 8.190 nan 0.000 0.462 319 P HA 0.377 nan 4.420 nan 0.000 0.244 319 P C -0.695 176.664 177.300 0.098 0.000 1.769 319 P CA 0.166 63.319 63.100 0.087 0.000 1.102 319 P CB 0.142 31.908 31.700 0.111 0.000 1.937 320 L N 0.937 122.177 121.223 0.028 0.000 2.350 320 L HA 0.628 4.969 4.340 0.002 0.000 0.260 320 L C 1.360 178.212 176.870 -0.029 0.000 1.015 320 L CA -0.982 53.843 54.840 -0.025 0.000 0.821 320 L CB 1.891 43.908 42.059 -0.068 0.000 1.370 320 L HN -0.020 nan 8.230 nan 0.000 0.416 321 A N 1.324 124.116 122.820 -0.047 0.000 1.903 321 A HA 0.092 4.413 4.320 0.002 0.000 0.213 321 A C 1.958 179.519 177.584 -0.039 0.000 1.185 321 A CA 1.266 53.278 52.037 -0.042 0.000 0.628 321 A CB -0.912 18.059 19.000 -0.049 0.000 0.830 321 A HN 0.960 nan 8.150 nan 0.000 0.446 322 G N 0.977 109.754 108.800 -0.037 0.000 2.681 322 G HA2 -0.287 3.674 3.960 0.002 0.000 0.220 322 G HA3 -0.287 3.674 3.960 0.002 0.000 0.220 322 G C -0.155 174.746 174.900 0.001 0.000 1.210 322 G CA 1.621 46.709 45.100 -0.019 0.000 0.783 322 G HN 0.479 nan 8.290 nan 0.000 0.609 323 P HA -0.099 nan 4.420 nan 0.000 0.215 323 P C 2.241 179.512 177.300 -0.049 0.000 1.157 323 P CA 2.302 65.404 63.100 0.003 0.000 0.874 323 P CB -0.292 31.406 31.700 -0.004 0.000 0.790 324 A N -0.670 122.120 122.820 -0.049 0.000 1.940 324 A HA -0.251 4.070 4.320 0.002 0.000 0.219 324 A C 2.236 179.792 177.584 -0.047 0.000 1.176 324 A CA 1.886 53.889 52.037 -0.057 0.000 0.631 324 A CB -1.444 17.528 19.000 -0.046 0.000 0.814 324 A HN 0.189 nan 8.150 nan 0.000 0.446 325 N N -0.796 117.884 118.700 -0.034 0.000 2.135 325 N HA -0.091 4.650 4.740 0.002 0.000 0.186 325 N C 1.960 177.462 175.510 -0.014 0.000 1.027 325 N CA 1.094 54.128 53.050 -0.026 0.000 0.849 325 N CB -0.178 38.296 38.487 -0.023 0.000 1.002 325 N HN 0.473 nan 8.380 nan 0.000 0.425 326 R N 1.092 121.595 120.500 0.004 0.000 2.115 326 R HA -0.055 4.286 4.340 0.002 0.000 0.230 326 R C 2.122 178.439 176.300 0.029 0.000 1.111 326 R CA 0.935 57.055 56.100 0.034 0.000 0.976 326 R CB -0.087 30.264 30.300 0.084 0.000 0.870 326 R HN 0.375 nan 8.270 nan 0.000 0.445 327 Q N -0.536 119.249 119.800 -0.026 0.000 2.083 327 Q HA -0.052 4.289 4.340 0.002 0.000 0.198 327 Q C 2.238 178.217 176.000 -0.035 0.000 0.969 327 Q CA 1.354 57.117 55.803 -0.066 0.000 0.838 327 Q CB -0.107 28.533 28.738 -0.164 0.000 0.900 327 Q HN 0.458 nan 8.270 nan 0.000 0.436 328 G N 1.002 109.779 108.800 -0.037 0.000 2.408 328 G HA2 -0.202 3.759 3.960 0.002 0.000 0.217 328 G HA3 -0.202 3.759 3.960 0.002 0.000 0.217 328 G C 0.812 175.692 174.900 -0.033 0.000 1.150 328 G CA -0.089 44.990 45.100 -0.036 0.000 0.776 328 G HN 0.121 nan 8.290 nan 0.000 0.542 332 A N 1.002 123.750 122.820 -0.120 0.000 1.896 332 A HA -0.289 4.032 4.320 0.002 0.000 0.220 332 A C 1.566 179.196 177.584 0.077 0.000 1.206 332 A CA 2.720 54.747 52.037 -0.018 0.000 0.647 332 A CB -1.005 18.012 19.000 0.027 0.000 0.828 332 A HN 0.555 nan 8.150 nan 0.000 0.455 333 D N 0.357 120.782 120.400 0.043 0.000 2.106 333 D HA -0.108 4.532 4.640 0.002 0.000 0.191 333 D C 0.871 177.212 176.300 0.069 0.000 0.997 333 D CA 1.089 55.136 54.000 0.079 0.000 0.834 333 D CB -0.658 40.169 40.800 0.045 0.000 0.956 333 D HN 0.447 nan 8.370 nan 0.000 0.448 337 G N 0.736 109.582 108.800 0.076 0.000 2.136 337 G HA2 -0.319 3.642 3.960 0.002 0.000 0.242 337 G HA3 -0.319 3.642 3.960 0.002 0.000 0.242 337 G C 1.153 176.102 174.900 0.081 0.000 0.989 337 G CA 0.326 45.470 45.100 0.073 0.000 0.682 337 G HN 0.392 nan 8.290 nan 0.000 0.522 338 R N 0.572 121.125 120.500 0.088 0.000 2.280 338 R HA 0.108 4.449 4.340 0.002 0.000 0.207 338 R C 0.991 177.330 176.300 0.065 0.000 1.043 338 R CA 0.688 56.831 56.100 0.072 0.000 1.006 338 R CB -0.271 30.070 30.300 0.069 0.000 0.885 338 R HN 0.697 nan 8.270 nan 0.000 0.467 339 E N 1.182 121.428 120.200 0.075 0.000 2.238 339 E HA -0.223 4.128 4.350 0.002 0.000 0.219 339 E C -0.970 175.673 176.600 0.071 0.000 1.275 339 E CA 0.624 57.071 56.400 0.077 0.000 0.714 339 E CB -1.129 28.608 29.700 0.062 0.000 1.154 339 E HN 0.506 nan 8.360 nan 0.000 0.363 340 E N 0.424 120.670 120.200 0.077 0.000 2.313 340 E HA 0.390 4.741 4.350 0.002 0.000 0.272 340 E C 0.072 176.728 176.600 0.094 0.000 1.038 340 E CA -0.381 56.064 56.400 0.074 0.000 0.863 340 E CB 0.987 30.729 29.700 0.069 0.000 1.060 340 E HN 0.114 nan 8.360 nan 0.000 0.402 341 R N 1.901 122.454 120.500 0.088 0.000 2.437 341 R HA 0.195 4.536 4.340 0.002 0.000 0.310 341 R C -0.800 175.579 176.300 0.132 0.000 0.955 341 R CA -0.717 55.448 56.100 0.109 0.000 0.851 341 R CB 0.907 31.252 30.300 0.075 0.000 1.161 341 R HN 0.500 nan 8.270 nan 0.000 0.446 342 Y N 1.465 121.794 120.300 0.048 0.000 2.469 342 Y HA -0.145 4.405 4.550 0.001 0.000 0.353 342 Y C 0.676 176.612 175.900 0.059 0.000 1.269 342 Y CA 0.803 58.934 58.100 0.051 0.000 1.504 342 Y CB 0.698 39.188 38.460 0.050 0.000 1.369 342 Y HN 0.505 nan 8.280 nan 0.000 0.654 343 Q N 1.637 121.003 119.800 -0.723 0.000 2.115 343 Q HA 0.365 4.706 4.340 0.002 0.000 0.249 343 Q C -0.404 175.463 176.000 -0.222 0.000 0.830 343 Q CA 0.388 55.976 55.803 -0.359 0.000 1.104 343 Q CB 0.728 29.328 28.738 -0.229 0.000 1.207 343 Q HN 1.033 nan 8.270 nan 0.000 0.464 344 G N -0.324 108.375 108.800 -0.168 0.000 2.712 344 G HA2 -0.163 3.798 3.960 0.002 0.000 0.686 344 G HA3 -0.163 3.798 3.960 0.002 0.000 0.686 344 G C -0.544 174.527 174.900 0.286 0.000 1.321 344 G CA -0.566 44.661 45.100 0.212 0.000 0.813 344 G HN 0.059 nan 8.290 nan 0.000 0.599 345 T N 1.085 115.846 114.554 0.344 0.000 2.807 345 T HA 0.575 4.926 4.350 0.002 0.000 0.279 345 T C 1.180 175.983 174.700 0.171 0.000 0.993 345 T CA -0.360 61.895 62.100 0.258 0.000 0.970 345 T CB 1.984 70.991 68.868 0.231 0.000 0.950 345 T HN 0.609 nan 8.240 nan 0.000 0.441 346 Q N 1.269 121.103 119.800 0.056 0.000 2.402 346 Q HA 0.269 4.610 4.340 0.002 0.000 0.206 346 Q C 1.599 177.610 176.000 0.020 0.000 0.919 346 Q CA 0.308 56.117 55.803 0.009 0.000 0.923 346 Q CB 0.427 29.082 28.738 -0.139 0.000 1.048 346 Q HN 1.087 nan 8.270 nan 0.000 0.515 347 G N 1.505 110.318 108.800 0.023 0.000 2.160 347 G HA2 -0.268 3.693 3.960 0.002 0.000 0.251 347 G HA3 -0.268 3.693 3.960 0.002 0.000 0.251 347 G C 0.051 174.942 174.900 -0.016 0.000 1.008 347 G CA 0.269 45.376 45.100 0.012 0.000 0.724 347 G HN 0.290 nan 8.290 nan 0.000 0.514 348 T N 0.772 115.306 114.554 -0.032 0.000 2.765 348 T HA 0.414 4.765 4.350 0.002 0.000 0.275 348 T C 0.614 175.278 174.700 -0.060 0.000 1.007 348 T CA 1.288 63.360 62.100 -0.047 0.000 1.175 348 T CB 0.814 69.649 68.868 -0.056 0.000 0.993 348 T HN 1.762 nan 8.240 nan 0.000 0.510 349 A N 3.708 126.490 122.820 -0.063 0.000 2.587 349 A HA 0.876 5.197 4.320 0.002 0.000 0.293 349 A C -1.131 176.406 177.584 -0.077 0.000 1.087 349 A CA -0.818 51.161 52.037 -0.096 0.000 0.692 349 A CB 1.675 20.619 19.000 -0.093 0.000 1.291 349 A HN 0.830 nan 8.150 nan 0.000 0.407 350 I N -0.008 120.502 120.570 -0.099 0.000 2.775 350 I HA 0.603 4.774 4.170 0.002 0.000 0.295 350 I C -1.558 174.525 176.117 -0.057 0.000 1.287 350 I CA -0.370 60.895 61.300 -0.059 0.000 1.029 350 I CB 1.900 39.872 38.000 -0.047 0.000 1.282 350 I HN 0.950 nan 8.210 nan 0.000 0.426 351 C N 6.730 126.023 119.300 -0.011 0.000 2.609 351 C HA 0.498 4.959 4.460 0.002 0.000 0.313 351 C C -0.742 174.262 174.990 0.024 0.000 1.175 351 C CA -0.724 58.308 59.018 0.023 0.000 1.434 351 C CB 1.681 29.461 27.740 0.068 0.000 2.005 351 C HN 0.888 nan 8.230 nan 0.000 0.471 352 K N 3.659 124.082 120.400 0.039 0.000 2.276 352 K HA 0.609 4.930 4.320 0.002 0.000 0.283 352 K C -1.104 175.480 176.600 -0.028 0.000 1.044 352 K CA -0.190 56.111 56.287 0.024 0.000 0.944 352 K CB 0.773 33.308 32.500 0.059 0.000 1.012 352 K HN 0.588 nan 8.250 nan 0.000 0.472 353 V N 7.623 127.519 119.914 -0.029 0.000 2.327 353 V HA 0.223 4.344 4.120 0.002 0.000 0.272 353 V C -0.254 175.842 176.094 0.004 0.000 1.019 353 V CA -0.590 61.660 62.300 -0.083 0.000 0.814 353 V CB -0.612 31.221 31.823 0.015 0.000 1.040 353 V HN 0.983 nan 8.190 nan 0.000 0.440 354 F N 1.284 121.251 119.950 0.028 0.000 2.756 354 F HA -0.350 4.178 4.527 0.001 0.000 0.240 354 F C 1.689 177.509 175.800 0.032 0.000 1.487 354 F CA 1.994 60.006 58.000 0.019 0.000 1.859 354 F CB -1.009 37.979 39.000 -0.020 0.000 1.319 354 F HN 0.458 nan 8.300 nan 0.000 0.230 355 D N 0.317 120.860 120.400 0.239 0.000 2.349 355 D HA 0.145 4.786 4.640 0.002 0.000 0.215 355 D C 0.667 177.017 176.300 0.083 0.000 1.016 355 D CA 0.512 54.590 54.000 0.130 0.000 0.870 355 D CB -0.017 40.844 40.800 0.102 0.000 0.917 355 D HN -0.090 nan 8.370 nan 0.000 0.524 356 L N 0.615 121.892 121.223 0.090 0.000 2.439 356 L HA 0.467 4.808 4.340 0.002 0.000 0.261 356 L C 0.296 177.183 176.870 0.029 0.000 1.153 356 L CA -0.923 53.944 54.840 0.045 0.000 0.808 356 L CB 1.042 43.136 42.059 0.058 0.000 1.126 356 L HN -0.169 nan 8.230 nan 0.000 0.460 357 A N 1.842 124.666 122.820 0.006 0.000 2.374 357 A HA 0.798 5.119 4.320 0.002 0.000 0.317 357 A C -1.346 176.236 177.584 -0.004 0.000 1.094 357 A CA -0.508 51.531 52.037 0.003 0.000 0.765 357 A CB 1.583 20.580 19.000 -0.005 0.000 1.268 357 A HN 0.357 nan 8.150 nan 0.000 0.438 358 V N 1.455 121.371 119.914 0.003 0.000 2.407 358 V HA 0.740 4.861 4.120 0.002 0.000 0.291 358 V C 0.556 176.650 176.094 -0.000 0.000 1.018 358 V CA 0.074 62.376 62.300 0.003 0.000 0.842 358 V CB 1.346 33.179 31.823 0.017 0.000 0.996 358 V HN 1.280 nan 8.190 nan 0.000 0.426 359 G N 2.734 111.532 108.800 -0.004 0.000 2.605 359 G HA2 0.952 4.913 3.960 0.002 0.000 0.296 359 G HA3 0.952 4.913 3.960 0.002 0.000 0.296 359 G C -1.101 173.791 174.900 -0.014 0.000 1.304 359 G CA -0.339 44.755 45.100 -0.010 0.000 0.941 359 G HN 1.262 nan 8.290 nan 0.000 0.475 360 A N -0.519 122.288 122.820 -0.021 0.000 2.594 360 A HA 0.829 5.150 4.320 0.002 0.000 0.296 360 A C -0.828 176.737 177.584 -0.030 0.000 1.056 360 A CA -0.230 51.788 52.037 -0.030 0.000 0.693 360 A CB 1.718 20.703 19.000 -0.025 0.000 1.278 360 A HN 1.361 nan 8.150 nan 0.000 0.408 361 T N -0.017 114.517 114.554 -0.033 0.000 2.916 361 T HA 0.760 5.111 4.350 0.002 0.000 0.305 361 T C 0.321 175.011 174.700 -0.018 0.000 1.119 361 T CA 1.347 63.429 62.100 -0.031 0.000 1.008 361 T CB 1.111 69.955 68.868 -0.041 0.000 1.129 361 T HN 2.844 nan 8.240 nan 0.000 0.480 362 G N 3.582 112.382 108.800 -0.000 0.000 2.584 362 G HA2 -0.098 3.863 3.960 0.002 0.000 0.229 362 G HA3 -0.098 3.863 3.960 0.002 0.000 0.229 362 G C -1.089 173.830 174.900 0.031 0.000 1.320 362 G CA -0.517 44.608 45.100 0.042 0.000 0.891 362 G HN 0.829 nan 8.290 nan 0.000 0.573 363 K N 1.433 121.857 120.400 0.041 0.000 2.143 363 K HA 0.372 4.693 4.320 0.002 0.000 0.272 363 K C 0.631 177.195 176.600 -0.061 0.000 1.001 363 K CA -0.211 56.064 56.287 -0.019 0.000 0.915 363 K CB 1.380 33.847 32.500 -0.055 0.000 1.047 363 K HN 0.826 nan 8.250 nan 0.000 0.458 364 N N -0.096 118.550 118.700 -0.089 0.000 2.405 364 N HA -0.012 4.729 4.740 0.002 0.000 0.269 364 N C 0.763 176.133 175.510 -0.233 0.000 1.249 364 N CA -0.291 52.683 53.050 -0.126 0.000 0.974 364 N CB 0.613 39.053 38.487 -0.078 0.000 1.204 364 N HN 0.630 nan 8.380 nan 0.000 0.565 365 E N -0.210 119.830 120.200 -0.267 0.000 2.047 365 E HA -0.183 4.168 4.350 0.002 0.000 0.191 365 E C 1.085 177.491 176.600 -0.323 0.000 0.987 365 E CA 1.045 57.172 56.400 -0.455 0.000 0.799 365 E CB -0.007 29.510 29.700 -0.305 0.000 0.752 365 E HN 0.574 nan 8.360 nan 0.000 0.449 366 K N 0.269 120.576 120.400 -0.156 0.000 2.052 366 K HA -0.282 4.039 4.320 0.002 0.000 0.215 366 K C 2.331 178.864 176.600 -0.112 0.000 1.053 366 K CA 2.244 58.473 56.287 -0.096 0.000 0.934 366 K CB -0.232 32.240 32.500 -0.048 0.000 0.717 366 K HN 0.209 nan 8.250 nan 0.000 0.450 367 Q N 0.512 120.233 119.800 -0.132 0.000 2.123 367 Q HA -0.027 4.314 4.340 0.002 0.000 0.199 367 Q C 2.264 178.166 176.000 -0.163 0.000 0.966 367 Q CA 0.868 56.600 55.803 -0.119 0.000 0.845 367 Q CB -0.053 28.625 28.738 -0.099 0.000 0.907 367 Q HN 0.263 nan 8.270 nan 0.000 0.439 368 L N 0.645 121.710 121.223 -0.264 0.000 1.989 368 L HA -0.259 4.082 4.340 0.002 0.000 0.211 368 L C 2.308 179.088 176.870 -0.149 0.000 1.071 368 L CA 1.487 56.140 54.840 -0.312 0.000 0.749 368 L CB -0.447 41.269 42.059 -0.572 0.000 0.890 368 L HN 0.113 nan 8.230 nan 0.000 0.431 369 K N -0.305 120.028 120.400 -0.112 0.000 2.032 369 K HA -0.272 4.049 4.320 0.002 0.000 0.209 369 K C 2.218 178.817 176.600 -0.002 0.000 1.048 369 K CA 1.707 58.016 56.287 0.038 0.000 0.927 369 K CB -0.204 32.329 32.500 0.055 0.000 0.712 369 K HN 0.289 nan 8.250 nan 0.000 0.441 370 Q N -0.043 119.736 119.800 -0.036 0.000 2.170 370 Q HA -0.103 4.238 4.340 0.002 0.000 0.203 370 Q C 1.305 177.285 176.000 -0.033 0.000 0.976 370 Q CA 1.420 57.205 55.803 -0.029 0.000 0.858 370 Q CB 0.052 28.769 28.738 -0.036 0.000 0.907 370 Q HN 0.333 nan 8.270 nan 0.000 0.433 371 A N -0.624 122.165 122.820 -0.051 0.000 2.345 371 A HA 0.363 4.683 4.320 0.002 0.000 0.225 371 A C 1.286 178.844 177.584 -0.044 0.000 1.243 371 A CA 0.548 52.553 52.037 -0.053 0.000 0.875 371 A CB -0.198 18.754 19.000 -0.080 0.000 0.929 371 A HN 0.540 nan 8.150 nan 0.000 0.502 372 G N 0.010 108.795 108.800 -0.024 0.000 2.203 372 G HA2 -0.265 3.696 3.960 0.002 0.000 0.263 372 G HA3 -0.265 3.696 3.960 0.002 0.000 0.263 372 G C 0.143 175.038 174.900 -0.008 0.000 1.012 372 G CA 0.525 45.622 45.100 -0.004 0.000 0.749 372 G HN 0.553 nan 8.290 nan 0.000 0.512 373 I N 1.354 121.901 120.570 -0.037 0.000 2.436 373 I HA 0.371 4.542 4.170 0.002 0.000 0.289 373 I C 1.262 177.419 176.117 0.068 0.000 1.083 373 I CA -0.013 61.250 61.300 -0.062 0.000 1.372 373 I CB 0.916 38.750 38.000 -0.278 0.000 1.408 373 I HN 0.321 nan 8.210 nan 0.000 0.516 374 A N 8.281 131.141 122.820 0.066 0.000 2.522 374 A HA 0.410 4.731 4.320 0.002 0.000 0.256 374 A C -0.404 177.287 177.584 0.178 0.000 1.086 374 A CA 0.209 52.275 52.037 0.049 0.000 0.763 374 A CB -0.334 18.673 19.000 0.012 0.000 1.024 374 A HN 0.650 nan 8.150 nan 0.000 0.502 375 F N 0.222 120.186 119.950 0.023 0.000 2.650 375 F HA 0.904 5.432 4.527 0.002 0.000 0.320 375 F C -0.598 175.110 175.800 -0.154 0.000 1.091 375 F CA -1.307 56.731 58.000 0.064 0.000 0.962 375 F CB 1.426 40.465 39.000 0.065 0.000 1.363 375 F HN 0.514 nan 8.300 nan 0.000 0.482 376 E N 0.949 120.939 120.200 -0.349 0.000 2.369 376 E HA 0.541 4.892 4.350 0.002 0.000 0.270 376 E C -1.831 174.419 176.600 -0.584 0.000 0.909 376 E CA -0.880 55.168 56.400 -0.588 0.000 0.775 376 E CB 2.130 31.355 29.700 -0.792 0.000 1.270 376 E HN 0.757 nan 8.360 nan 0.000 0.445 377 K N 1.066 121.338 120.400 -0.213 0.000 2.375 377 K HA 0.755 5.076 4.320 0.002 0.000 0.249 377 K C -1.292 175.370 176.600 0.103 0.000 0.942 377 K CA -0.971 55.280 56.287 -0.060 0.000 0.806 377 K CB 2.076 34.472 32.500 -0.174 0.000 1.227 377 K HN 0.239 nan 8.250 nan 0.000 0.430 378 V N 2.034 122.006 119.914 0.097 0.000 2.914 378 V HA 0.472 4.593 4.120 0.002 0.000 0.314 378 V C -1.466 174.475 176.094 -0.255 0.000 1.084 378 V CA -0.787 61.547 62.300 0.057 0.000 0.963 378 V CB 1.569 33.513 31.823 0.202 0.000 1.025 378 V HN 0.725 nan 8.190 nan 0.000 0.432 379 Y N 1.398 121.801 120.300 0.172 0.000 2.485 379 Y HA 0.820 5.371 4.550 0.001 0.000 0.345 379 Y C -0.105 175.802 175.900 0.013 0.000 0.998 379 Y CA -0.950 57.188 58.100 0.064 0.000 1.059 379 Y CB 2.127 40.629 38.460 0.070 0.000 1.234 379 Y HN 0.329 nan 8.280 nan 0.000 0.461 380 V N 1.988 121.924 119.914 0.038 0.000 3.049 380 V HA 0.410 4.531 4.120 0.002 0.000 0.309 380 V C -1.205 174.667 176.094 -0.372 0.000 1.148 380 V CA -0.893 61.382 62.300 -0.042 0.000 0.990 380 V CB 2.494 34.359 31.823 0.070 0.000 1.039 380 V HN 0.774 nan 8.190 nan 0.000 0.430 381 H N 1.913 121.047 119.070 0.106 0.000 2.569 381 H HA 0.420 4.977 4.556 0.001 0.000 0.247 381 H C -0.765 174.567 175.328 0.006 0.000 1.346 381 H CA -0.264 55.807 56.048 0.038 0.000 1.502 381 H CB 1.460 31.251 29.762 0.048 0.000 1.512 381 H HN 0.518 nan 8.280 nan 0.000 0.502 382 T N 1.287 115.849 114.554 0.012 0.000 2.829 382 T HA 0.479 4.829 4.350 0.002 0.000 0.280 382 T C 0.574 175.239 174.700 -0.058 0.000 0.999 382 T CA -0.645 61.441 62.100 -0.023 0.000 0.983 382 T CB 1.941 70.765 68.868 -0.074 0.000 0.968 382 T HN 0.606 nan 8.240 nan 0.000 0.446 383 A N 2.012 124.797 122.820 -0.059 0.000 2.565 383 A HA 0.273 4.594 4.320 0.002 0.000 0.237 383 A C 1.660 179.160 177.584 -0.140 0.000 1.053 383 A CA 0.184 52.161 52.037 -0.100 0.000 0.755 383 A CB -0.087 18.861 19.000 -0.087 0.000 0.980 383 A HN 1.036 nan 8.150 nan 0.000 0.506 384 S N 1.642 117.229 115.700 -0.189 0.000 2.423 384 S HA -0.035 4.436 4.470 0.002 0.000 0.231 384 S C 0.759 175.283 174.600 -0.126 0.000 1.014 384 S CA 1.190 59.288 58.200 -0.170 0.000 0.965 384 S CB -0.595 62.501 63.200 -0.174 0.000 0.785 384 S HN 1.036 nan 8.310 nan 0.000 0.495 385 H N -1.609 117.431 119.070 -0.050 0.000 2.947 385 H HA 0.693 5.250 4.556 0.002 0.000 0.290 385 H C -0.563 174.704 175.328 -0.102 0.000 1.430 385 H CA -0.994 55.019 56.048 -0.059 0.000 1.189 385 H CB 1.002 30.725 29.762 -0.065 0.000 1.875 385 H HN 0.125 nan 8.280 nan 0.000 0.568 386 A N 1.105 123.988 122.820 0.105 0.000 2.573 386 A HA 0.037 4.358 4.320 0.002 0.000 0.250 386 A C 1.367 178.843 177.584 -0.180 0.000 1.049 386 A CA 0.462 52.390 52.037 -0.181 0.000 0.767 386 A CB -0.348 18.321 19.000 -0.552 0.000 0.965 386 A HN 0.726 nan 8.150 nan 0.000 0.514 387 S N 2.244 117.871 115.700 -0.123 0.000 2.522 387 S HA -0.134 4.337 4.470 0.002 0.000 0.227 387 S C 1.300 175.925 174.600 0.042 0.000 0.986 387 S CA 1.019 59.208 58.200 -0.019 0.000 0.929 387 S CB -0.655 62.549 63.200 0.006 0.000 0.769 387 S HN 1.103 nan 8.310 nan 0.000 0.529 388 Y N 0.125 120.516 120.300 0.151 0.000 2.616 388 Y HA 0.353 4.904 4.550 0.001 0.000 0.296 388 Y C 0.513 176.510 175.900 0.162 0.000 1.154 388 Y CA -1.242 56.936 58.100 0.130 0.000 1.325 388 Y CB -0.873 37.652 38.460 0.108 0.000 1.007 388 Y HN 0.341 nan 8.280 nan 0.000 0.542 389 Y N 4.196 124.449 120.300 -0.079 0.000 2.352 389 Y HA 0.537 5.088 4.550 0.001 0.000 0.339 389 Y C -2.424 173.515 175.900 0.064 0.000 0.992 389 Y CA -3.797 54.296 58.100 -0.013 0.000 1.100 389 Y CB 1.237 39.585 38.460 -0.187 0.000 1.192 389 Y HN -0.118 nan 8.280 nan 0.000 0.458 390 P HA 0.109 nan 4.420 nan 0.000 0.269 390 P C 0.494 177.909 177.300 0.191 0.000 1.211 390 P CA 1.511 64.585 63.100 -0.043 0.000 0.781 390 P CB 0.715 32.296 31.700 -0.198 0.000 0.877 391 G N -0.118 108.763 108.800 0.135 0.000 2.179 391 G HA2 -0.164 3.797 3.960 0.002 0.000 0.260 391 G HA3 -0.164 3.797 3.960 0.002 0.000 0.260 391 G C 0.426 175.349 174.900 0.039 0.000 0.977 391 G CA 0.156 45.343 45.100 0.145 0.000 0.641 391 G HN 0.889 nan 8.290 nan 0.000 0.533 392 A N -0.109 122.665 122.820 -0.078 0.000 2.462 392 A HA 0.588 4.909 4.320 0.002 0.000 0.243 392 A C 0.401 177.839 177.584 -0.244 0.000 1.076 392 A CA 0.482 52.189 52.037 -0.549 0.000 0.773 392 A CB 0.369 19.136 19.000 -0.388 0.000 1.010 392 A HN 0.350 nan 8.150 nan 0.000 0.493 393 E N 1.076 121.135 120.200 -0.236 0.000 2.317 393 E HA 0.353 4.704 4.350 0.002 0.000 0.270 393 E C -0.945 175.585 176.600 -0.117 0.000 0.885 393 E CA -0.891 55.435 56.400 -0.125 0.000 0.760 393 E CB 1.794 31.440 29.700 -0.089 0.000 1.227 393 E HN 0.335 nan 8.360 nan 0.000 0.434 394 V N 1.930 121.793 119.914 -0.085 0.000 2.509 394 V HA -0.004 4.117 4.120 0.002 0.000 0.297 394 V C 0.238 176.265 176.094 -0.112 0.000 1.014 394 V CA 0.044 62.298 62.300 -0.078 0.000 1.127 394 V CB 0.313 32.106 31.823 -0.051 0.000 0.925 394 V HN 0.332 nan 8.190 nan 0.000 0.480 395 V N 5.201 125.056 119.914 -0.098 0.000 2.347 395 V HA 0.284 4.405 4.120 0.002 0.000 0.280 395 V C 0.366 176.400 176.094 -0.099 0.000 1.021 395 V CA -0.187 62.048 62.300 -0.108 0.000 0.847 395 V CB 1.602 33.364 31.823 -0.100 0.000 0.990 395 V HN 0.902 nan 8.190 nan 0.000 0.444 396 S N 5.818 121.407 115.700 -0.184 0.000 2.452 396 S HA 0.653 5.124 4.470 0.002 0.000 0.284 396 S C -0.724 173.851 174.600 -0.042 0.000 1.171 396 S CA -0.251 57.828 58.200 -0.201 0.000 1.064 396 S CB 0.414 63.281 63.200 -0.554 0.000 0.967 396 S HN 0.600 nan 8.310 nan 0.000 0.484 397 F N 3.405 123.260 119.950 -0.159 0.000 2.561 397 F HA 0.536 5.064 4.527 0.002 0.000 0.313 397 F C -0.630 175.162 175.800 -0.012 0.000 1.126 397 F CA -0.725 57.227 58.000 -0.080 0.000 0.918 397 F CB 1.178 40.116 39.000 -0.103 0.000 1.199 397 F HN 0.408 nan 8.300 nan 0.000 0.444 398 K N 6.654 126.758 120.400 -0.494 0.000 2.270 398 K HA 0.670 4.991 4.320 0.002 0.000 0.255 398 K C -2.311 173.857 176.600 -0.721 0.000 0.936 398 K CA -0.844 55.154 56.287 -0.480 0.000 0.809 398 K CB 1.903 34.253 32.500 -0.249 0.000 1.131 398 K HN 0.720 nan 8.250 nan 0.000 0.427 399 L N 5.333 126.297 121.223 -0.432 0.000 2.341 399 L HA 0.489 4.830 4.340 0.002 0.000 0.278 399 L C -1.684 175.215 176.870 0.048 0.000 1.005 399 L CA -0.529 54.190 54.840 -0.202 0.000 0.818 399 L CB 1.514 43.556 42.059 -0.027 0.000 1.259 399 L HN 0.692 nan 8.230 nan 0.000 0.418 400 L N 6.089 127.369 121.223 0.095 0.000 2.341 400 L HA 0.692 5.032 4.340 0.002 0.000 0.278 400 L C -1.018 176.037 176.870 0.309 0.000 1.005 400 L CA -0.533 54.414 54.840 0.180 0.000 0.818 400 L CB 1.423 43.534 42.059 0.087 0.000 1.259 400 L HN 0.692 nan 8.230 nan 0.000 0.418 401 F N -0.338 119.673 119.950 0.101 0.000 2.741 401 F HA 0.393 4.921 4.527 0.002 0.000 0.313 401 F C -0.953 174.752 175.800 -0.159 0.000 1.153 401 F CA -1.284 56.572 58.000 -0.241 0.000 0.931 401 F CB 0.981 39.882 39.000 -0.166 0.000 1.335 401 F HN 0.266 nan 8.300 nan 0.000 0.460 402 D N 3.411 123.621 120.400 -0.317 0.000 2.336 402 D HA 0.230 4.871 4.640 0.002 0.000 0.249 402 D C -1.708 174.690 176.300 0.163 0.000 1.213 402 D CA -1.712 52.283 54.000 -0.007 0.000 0.870 402 D CB 1.677 42.441 40.800 -0.061 0.000 1.076 402 D HN 0.335 nan 8.370 nan 0.000 0.483 403 P HA -0.110 nan 4.420 nan 0.000 0.230 403 P C 1.306 178.702 177.300 0.159 0.000 1.158 403 P CA 0.642 63.846 63.100 0.173 0.000 0.769 403 P CB 0.261 31.968 31.700 0.013 0.000 0.807 404 V N -3.261 116.719 119.914 0.109 0.000 3.048 404 V HA 0.220 4.341 4.120 0.002 0.000 0.241 404 V C 2.033 178.170 176.094 0.072 0.000 1.129 404 V CA 0.674 63.025 62.300 0.084 0.000 1.128 404 V CB -0.942 30.919 31.823 0.062 0.000 0.849 404 V HN -0.129 nan 8.190 nan 0.000 0.475 405 K N 1.024 121.463 120.400 0.065 0.000 2.314 405 K HA 0.415 4.736 4.320 0.002 0.000 0.198 405 K C 1.571 178.183 176.600 0.020 0.000 1.045 405 K CA 0.834 57.145 56.287 0.040 0.000 0.988 405 K CB 0.164 32.688 32.500 0.040 0.000 0.783 405 K HN 0.755 nan 8.250 nan 0.000 0.484 406 G N 1.614 110.431 108.800 0.029 0.000 2.179 406 G HA2 -0.280 3.681 3.960 0.002 0.000 0.260 406 G HA3 -0.280 3.681 3.960 0.002 0.000 0.260 406 G C 0.156 175.008 174.900 -0.080 0.000 0.977 406 G CA 0.405 45.502 45.100 -0.005 0.000 0.641 406 G HN 0.291 nan 8.290 nan 0.000 0.533 407 T N 1.030 115.503 114.554 -0.134 0.000 2.867 407 T HA 0.246 4.597 4.350 0.002 0.000 0.290 407 T C 0.971 175.442 174.700 -0.382 0.000 1.025 407 T CA 0.454 62.418 62.100 -0.226 0.000 1.146 407 T CB 0.950 69.662 68.868 -0.261 0.000 1.024 407 T HN 0.383 nan 8.240 nan 0.000 0.519 408 I N 3.761 124.215 120.570 -0.193 0.000 2.322 408 I HA 0.142 4.313 4.170 0.002 0.000 0.292 408 I C 0.513 176.607 176.117 -0.037 0.000 1.060 408 I CA -0.343 60.886 61.300 -0.118 0.000 1.309 408 I CB 0.508 38.498 38.000 -0.017 0.000 1.415 408 I HN 0.603 nan 8.210 nan 0.000 0.492 409 F N 4.116 124.130 119.950 0.107 0.000 2.317 409 F HA 0.313 4.841 4.527 0.001 0.000 0.293 409 F C 1.441 177.257 175.800 0.027 0.000 1.085 409 F CA -0.302 57.737 58.000 0.065 0.000 1.390 409 F CB -0.254 38.767 39.000 0.035 0.000 1.077 409 F HN 0.454 nan 8.300 nan 0.000 0.517 410 G N -1.147 107.753 108.800 0.167 0.000 2.519 410 G HA2 0.613 4.574 3.960 0.002 0.000 0.292 410 G HA3 0.613 4.574 3.960 0.002 0.000 0.292 410 G C -2.100 172.774 174.900 -0.043 0.000 1.507 410 G CA -0.150 44.979 45.100 0.048 0.000 0.806 410 G HN 0.285 nan 8.290 nan 0.000 0.523 411 A N 0.224 122.984 122.820 -0.099 0.000 2.539 411 A HA 0.954 5.275 4.320 0.002 0.000 0.296 411 A C -0.730 176.716 177.584 -0.231 0.000 1.073 411 A CA -0.593 51.295 52.037 -0.249 0.000 0.700 411 A CB 2.068 20.941 19.000 -0.212 0.000 1.296 411 A HN 0.744 nan 8.150 nan 0.000 0.405 412 Q N -0.616 118.963 119.800 -0.367 0.000 2.379 412 Q HA 0.725 5.066 4.340 0.002 0.000 0.278 412 Q C -0.972 174.927 176.000 -0.169 0.000 1.068 412 Q CA -0.600 55.090 55.803 -0.188 0.000 0.816 412 Q CB 2.723 31.391 28.738 -0.116 0.000 1.387 412 Q HN 1.426 nan 8.270 nan 0.000 0.413 413 A N 1.138 123.941 122.820 -0.028 0.000 2.574 413 A HA 0.849 5.170 4.320 0.002 0.000 0.297 413 A C -1.587 175.989 177.584 -0.014 0.000 1.062 413 A CA -0.504 51.557 52.037 0.041 0.000 0.686 413 A CB 1.662 20.781 19.000 0.197 0.000 1.285 413 A HN 0.360 nan 8.150 nan 0.000 0.403 414 V N 0.457 120.321 119.914 -0.082 0.000 2.888 414 V HA 0.945 5.066 4.120 0.002 0.000 0.309 414 V C 0.453 176.425 176.094 -0.203 0.000 1.114 414 V CA 0.404 62.624 62.300 -0.133 0.000 0.940 414 V CB 1.735 33.446 31.823 -0.187 0.000 1.021 414 V HN 2.226 nan 8.190 nan 0.000 0.426 415 G N 3.061 111.778 108.800 -0.138 0.000 2.324 415 G HA2 0.228 4.189 3.960 0.002 0.000 0.293 415 G HA3 0.228 4.189 3.960 0.002 0.000 0.293 415 G C -0.515 174.344 174.900 -0.069 0.000 1.297 415 G CA -0.523 44.492 45.100 -0.141 0.000 0.853 415 G HN 0.536 nan 8.290 nan 0.000 0.535 416 K N -0.626 119.740 120.400 -0.058 0.000 2.426 416 K HA 0.258 4.579 4.320 0.002 0.000 0.193 416 K C -0.319 176.271 176.600 -0.017 0.000 1.028 416 K CA 0.693 56.967 56.287 -0.022 0.000 1.047 416 K CB 0.334 32.828 32.500 -0.011 0.000 0.821 416 K HN 0.396 nan 8.250 nan 0.000 0.513 417 D N -1.374 119.006 120.400 -0.033 0.000 2.812 417 D HA 0.228 4.869 4.640 0.002 0.000 0.210 417 D C -0.068 176.213 176.300 -0.030 0.000 1.260 417 D CA 0.397 54.384 54.000 -0.021 0.000 0.817 417 D CB 1.308 42.091 40.800 -0.028 0.000 1.694 417 D HN 0.071 nan 8.370 nan 0.000 0.530 418 G N 3.002 111.795 108.800 -0.011 0.000 2.143 418 G HA2 -0.254 3.707 3.960 0.002 0.000 0.248 418 G HA3 -0.254 3.707 3.960 0.002 0.000 0.248 418 G C 1.015 175.899 174.900 -0.027 0.000 0.991 418 G CA 0.431 45.521 45.100 -0.016 0.000 0.689 418 G HN 0.481 nan 8.290 nan 0.000 0.522 419 I N 1.849 122.406 120.570 -0.021 0.000 2.333 419 I HA -0.017 4.154 4.170 0.002 0.000 0.246 419 I C 2.663 178.777 176.117 -0.006 0.000 1.106 419 I CA 1.911 63.205 61.300 -0.010 0.000 1.411 419 I CB -1.227 36.766 38.000 -0.011 0.000 1.082 419 I HN 0.403 nan 8.210 nan 0.000 0.420 420 D N 2.091 122.483 120.400 -0.014 0.000 2.116 420 D HA -0.304 4.337 4.640 0.002 0.000 0.193 420 D C 1.963 178.250 176.300 -0.021 0.000 0.998 420 D CA 1.785 55.774 54.000 -0.019 0.000 0.836 420 D CB -0.646 40.139 40.800 -0.024 0.000 0.951 420 D HN 0.400 nan 8.370 nan 0.000 0.449 421 K N 0.219 120.605 120.400 -0.024 0.000 2.025 421 K HA -0.117 4.204 4.320 0.002 0.000 0.207 421 K C 2.255 178.832 176.600 -0.039 0.000 1.049 421 K CA 0.716 56.983 56.287 -0.034 0.000 0.933 421 K CB 0.103 32.582 32.500 -0.034 0.000 0.714 421 K HN -0.156 nan 8.250 nan 0.000 0.438 422 R N 0.944 121.419 120.500 -0.041 0.000 2.091 422 R HA -0.058 4.283 4.340 0.002 0.000 0.238 422 R C 2.169 178.500 176.300 0.051 0.000 1.136 422 R CA 1.172 57.250 56.100 -0.038 0.000 0.959 422 R CB -0.708 29.548 30.300 -0.073 0.000 0.856 422 R HN 0.319 nan 8.270 nan 0.000 0.437 423 I N 0.974 121.578 120.570 0.057 0.000 2.252 423 I HA -0.197 3.974 4.170 0.002 0.000 0.245 423 I C 1.242 177.364 176.117 0.007 0.000 1.102 423 I CA 1.339 62.669 61.300 0.051 0.000 1.385 423 I CB -1.075 36.938 38.000 0.022 0.000 1.064 423 I HN 0.113 nan 8.210 nan 0.000 0.414 424 D N 0.965 121.356 120.400 -0.014 0.000 2.097 424 D HA -0.066 4.575 4.640 0.002 0.000 0.195 424 D C 1.464 177.743 176.300 -0.035 0.000 0.989 424 D CA 0.575 54.555 54.000 -0.033 0.000 0.827 424 D CB -0.326 40.450 40.800 -0.039 0.000 0.966 424 D HN 0.047 nan 8.370 nan 0.000 0.456 428 V N 1.309 121.175 119.914 -0.079 0.000 2.295 428 V HA -0.151 3.970 4.120 0.002 0.000 0.246 428 V C 3.021 179.077 176.094 -0.064 0.000 1.049 428 V CA 2.608 64.863 62.300 -0.075 0.000 1.024 428 V CB -1.202 30.587 31.823 -0.056 0.000 0.648 428 V HN 0.726 nan 8.190 nan 0.000 0.447 429 A N -0.591 122.200 122.820 -0.047 0.000 1.940 429 A HA -0.318 4.003 4.320 0.002 0.000 0.219 429 A C 2.287 179.857 177.584 -0.022 0.000 1.176 429 A CA 2.286 54.305 52.037 -0.030 0.000 0.631 429 A CB -0.513 18.473 19.000 -0.024 0.000 0.814 429 A HN 0.642 nan 8.150 nan 0.000 0.446 430 Q N -0.744 119.032 119.800 -0.041 0.000 2.096 430 Q HA -0.115 4.226 4.340 0.002 0.000 0.197 430 Q C 2.296 178.272 176.000 -0.039 0.000 0.964 430 Q CA 1.218 57.012 55.803 -0.015 0.000 0.838 430 Q CB -0.172 28.549 28.738 -0.028 0.000 0.906 430 Q HN 0.639 nan 8.270 nan 0.000 0.444 431 R N -0.281 120.090 120.500 -0.214 0.000 2.152 431 R HA -0.070 4.271 4.340 0.002 0.000 0.232 431 R C 1.615 177.921 176.300 0.011 0.000 1.117 431 R CA 1.171 57.106 56.100 -0.274 0.000 0.981 431 R CB -0.162 29.923 30.300 -0.357 0.000 0.870 431 R HN 0.314 nan 8.270 nan 0.000 0.451 432 A N 0.139 122.960 122.820 0.002 0.000 2.251 432 A HA 0.308 4.629 4.320 0.002 0.000 0.209 432 A C 0.792 178.411 177.584 0.058 0.000 1.187 432 A CA 0.594 52.648 52.037 0.028 0.000 0.823 432 A CB -0.237 18.762 19.000 -0.001 0.000 0.846 432 A HN 0.579 nan 8.150 nan 0.000 0.486 436 V N -0.170 119.682 119.914 -0.104 0.000 2.407 436 V HA -0.061 4.060 4.120 0.002 0.000 0.248 436 V C 2.403 178.427 176.094 -0.117 0.000 1.055 436 V CA 2.588 64.787 62.300 -0.168 0.000 1.049 436 V CB -1.418 30.183 31.823 -0.371 0.000 0.662 436 V HN 1.099 nan 8.190 nan 0.000 0.455 437 E N 1.163 121.325 120.200 -0.064 0.000 2.209 437 E HA -0.280 4.070 4.350 0.002 0.000 0.196 437 E C 2.049 178.696 176.600 0.077 0.000 0.993 437 E CA 2.151 58.552 56.400 0.002 0.000 0.819 437 E CB -0.698 29.022 29.700 0.034 0.000 0.745 437 E HN 0.777 nan 8.360 nan 0.000 0.477 438 Q N -0.144 119.698 119.800 0.069 0.000 2.212 438 Q HA 0.144 4.485 4.340 0.002 0.000 0.199 438 Q C 2.261 178.324 176.000 0.106 0.000 0.950 438 Q CA 0.933 56.827 55.803 0.151 0.000 0.863 438 Q CB -0.022 28.754 28.738 0.063 0.000 0.944 438 Q HN 0.335 nan 8.270 nan 0.000 0.465 439 L N 0.852 122.065 121.223 -0.017 0.000 2.187 439 L HA -0.246 4.095 4.340 0.002 0.000 0.213 439 L C 2.026 178.784 176.870 -0.186 0.000 1.100 439 L CA 1.116 55.903 54.840 -0.089 0.000 0.765 439 L CB -0.462 41.523 42.059 -0.124 0.000 0.904 439 L HN 0.301 nan 8.230 nan 0.000 0.437 440 Q N -0.781 118.867 119.800 -0.253 0.000 2.364 440 Q HA -0.153 4.188 4.340 0.002 0.000 0.209 440 Q C 1.115 176.845 176.000 -0.450 0.000 0.977 440 Q CA 0.856 56.392 55.803 -0.444 0.000 0.885 440 Q CB -0.090 28.432 28.738 -0.359 0.000 0.941 440 Q HN 0.667 nan 8.270 nan 0.000 0.464 441 H N -0.602 118.432 119.070 -0.059 0.000 2.542 441 H HA 0.212 4.769 4.556 0.002 0.000 0.283 441 H C 0.138 175.440 175.328 -0.043 0.000 1.059 441 H CA -0.194 55.840 56.048 -0.023 0.000 1.162 441 H CB 0.442 30.202 29.762 -0.004 0.000 1.539 441 H HN 0.155 nan 8.280 nan 0.000 0.543 442 L N 2.090 123.304 121.223 -0.015 0.000 2.499 442 L HA -0.004 4.337 4.340 0.002 0.000 0.273 442 L C 0.755 177.604 176.870 -0.036 0.000 1.195 442 L CA 0.695 55.512 54.840 -0.037 0.000 0.882 442 L CB 0.543 42.550 42.059 -0.086 0.000 1.133 442 L HN 0.227 nan 8.230 nan 0.000 0.483 443 E N 4.987 125.178 120.200 -0.015 0.000 2.183 443 E HA 0.429 4.780 4.350 0.002 0.000 0.250 443 E C -0.995 175.598 176.600 -0.011 0.000 0.901 443 E CA -0.411 55.988 56.400 -0.002 0.000 0.741 443 E CB 0.810 30.519 29.700 0.015 0.000 1.182 443 E HN 0.502 nan 8.360 nan 0.000 0.425 444 L N 1.379 122.593 121.223 -0.016 0.000 2.347 444 L HA 0.447 4.788 4.340 0.002 0.000 0.268 444 L C 0.458 177.339 176.870 0.018 0.000 1.019 444 L CA -1.178 53.651 54.840 -0.018 0.000 0.806 444 L CB 1.640 43.671 42.059 -0.046 0.000 1.339 444 L HN 0.331 nan 8.230 nan 0.000 0.463 445 S N 0.173 115.881 115.700 0.012 0.000 2.465 445 S HA 0.159 4.630 4.470 0.002 0.000 0.280 445 S C -0.968 173.716 174.600 0.140 0.000 1.232 445 S CA 0.052 58.272 58.200 0.034 0.000 1.066 445 S CB -0.453 62.729 63.200 -0.029 0.000 0.929 445 S HN 0.370 nan 8.310 nan 0.000 0.494 446 Y N 3.068 123.373 120.300 0.008 0.000 2.326 446 Y HA 0.591 5.142 4.550 0.002 0.000 0.329 446 Y C -0.559 175.366 175.900 0.043 0.000 0.973 446 Y CA -0.735 57.382 58.100 0.028 0.000 1.162 446 Y CB 0.616 39.087 38.460 0.018 0.000 1.147 446 Y HN 0.655 nan 8.280 nan 0.000 0.456 447 A N 6.937 129.675 122.820 -0.137 0.000 2.455 447 A HA 0.527 4.848 4.320 0.002 0.000 0.300 447 A C -2.602 174.757 177.584 -0.374 0.000 1.040 447 A CA -1.906 49.925 52.037 -0.344 0.000 0.697 447 A CB 1.631 20.599 19.000 -0.053 0.000 1.265 447 A HN 0.581 nan 8.150 nan 0.000 0.407 448 P HA -0.145 nan 4.420 nan 0.000 0.218 448 P C -1.558 175.112 177.300 -1.050 0.000 1.150 448 P CA 1.757 64.551 63.100 -0.509 0.000 0.841 448 P CB -0.625 30.870 31.700 -0.342 0.000 0.784 449 P HA -0.084 nan 4.420 nan 0.000 0.230 449 P C 0.547 177.128 177.300 -1.198 0.000 1.158 449 P CA 1.351 63.429 63.100 -1.703 0.000 0.769 449 P CB -0.262 30.446 31.700 -1.654 0.000 0.807 450 Y N -2.054 118.050 120.300 -0.327 0.000 2.769 450 Y HA 0.459 5.010 4.550 0.001 0.000 0.266 450 Y C 1.805 177.746 175.900 0.068 0.000 1.091 450 Y CA 0.363 58.415 58.100 -0.079 0.000 1.272 450 Y CB -0.537 37.877 38.460 -0.076 0.000 1.469 450 Y HN -0.171 nan 8.280 nan 0.000 0.475 451 G N -0.751 108.209 108.800 0.267 0.000 3.247 451 G HA2 0.628 4.589 3.960 0.002 0.000 0.199 451 G HA3 0.628 4.589 3.960 0.002 0.000 0.199 451 G C -0.993 174.038 174.900 0.220 0.000 1.172 451 G CA -0.523 44.710 45.100 0.221 0.000 0.844 451 G HN 0.020 nan 8.290 nan 0.000 0.619 452 S N -2.088 113.547 115.700 -0.108 0.000 2.596 452 S HA 0.580 5.051 4.470 0.002 0.000 0.270 452 S C 0.886 174.816 174.600 -1.116 0.000 1.155 452 S CA 0.155 57.995 58.200 -0.600 0.000 0.827 452 S CB 1.395 64.436 63.200 -0.265 0.000 1.130 452 S HN 1.202 nan 8.310 nan 0.000 0.467 453 A N 0.916 123.027 122.820 -1.181 0.000 1.902 453 A HA 0.072 4.393 4.320 0.002 0.000 0.217 453 A C 0.573 177.988 177.584 -0.283 0.000 1.181 453 A CA 1.354 52.969 52.037 -0.702 0.000 0.623 453 A CB -0.328 18.494 19.000 -0.298 0.000 0.818 453 A HN 0.616 nan 8.150 nan 0.000 0.443 454 K N 0.891 121.173 120.400 -0.197 0.000 2.240 454 K HA 0.351 4.672 4.320 0.002 0.000 0.271 454 K C -1.037 175.460 176.600 -0.171 0.000 1.018 454 K CA -0.406 55.809 56.287 -0.120 0.000 0.874 454 K CB 1.382 33.887 32.500 0.007 0.000 1.098 454 K HN 0.399 nan 8.250 nan 0.000 0.458 455 D N 1.413 121.700 120.400 -0.189 0.000 2.357 455 D HA -0.027 4.614 4.640 0.002 0.000 0.242 455 D C 1.294 177.452 176.300 -0.237 0.000 1.153 455 D CA -0.179 53.703 54.000 -0.197 0.000 0.918 455 D CB 0.977 41.662 40.800 -0.191 0.000 1.181 455 D HN 0.157 nan 8.370 nan 0.000 0.435 456 V N 2.487 122.248 119.914 -0.254 0.000 2.277 456 V HA -0.342 3.779 4.120 0.002 0.000 0.255 456 V C 2.266 178.077 176.094 -0.471 0.000 1.074 456 V CA 1.991 64.083 62.300 -0.347 0.000 1.058 456 V CB -0.733 30.832 31.823 -0.431 0.000 0.656 456 V HN 0.612 nan 8.190 nan 0.000 0.449 457 I N -0.089 120.188 120.570 -0.488 0.000 2.252 457 I HA -0.236 3.935 4.170 0.002 0.000 0.245 457 I C 2.235 178.118 176.117 -0.390 0.000 1.102 457 I CA 2.068 63.088 61.300 -0.467 0.000 1.385 457 I CB -0.611 37.174 38.000 -0.359 0.000 1.064 457 I HN 0.405 nan 8.210 nan 0.000 0.414 458 N N 0.317 118.769 118.700 -0.413 0.000 2.061 458 N HA -0.229 4.512 4.740 0.002 0.000 0.193 458 N C 1.884 176.917 175.510 -0.796 0.000 1.030 458 N CA 1.157 53.808 53.050 -0.664 0.000 0.856 458 N CB -0.089 38.074 38.487 -0.541 0.000 1.023 458 N HN 0.313 nan 8.380 nan 0.000 0.424 459 Q N 0.635 120.198 119.800 -0.395 0.000 2.020 459 Q HA -0.094 4.247 4.340 0.002 0.000 0.202 459 Q C 2.345 178.288 176.000 -0.096 0.000 0.982 459 Q CA 1.545 57.263 55.803 -0.142 0.000 0.838 459 Q CB -0.743 27.968 28.738 -0.046 0.000 0.899 459 Q HN 0.454 nan 8.270 nan 0.000 0.423 460 A N 1.413 124.163 122.820 -0.118 0.000 1.892 460 A HA -0.205 4.116 4.320 0.002 0.000 0.218 460 A C 2.388 179.926 177.584 -0.077 0.000 1.188 460 A CA 2.528 54.560 52.037 -0.007 0.000 0.631 460 A CB -0.924 18.208 19.000 0.219 0.000 0.822 460 A HN 0.409 nan 8.150 nan 0.000 0.447 461 A N -1.164 121.534 122.820 -0.204 0.000 1.908 461 A HA -0.039 4.282 4.320 0.002 0.000 0.218 461 A C 1.945 179.440 177.584 -0.149 0.000 1.181 461 A CA 1.795 53.684 52.037 -0.245 0.000 0.627 461 A CB -0.763 18.027 19.000 -0.350 0.000 0.818 461 A HN 0.457 nan 8.150 nan 0.000 0.445 462 F N -0.004 119.885 119.950 -0.102 0.000 2.102 462 F HA -0.122 4.406 4.527 0.002 0.000 0.298 462 F C 2.546 178.309 175.800 -0.062 0.000 1.105 462 F CA 1.014 58.962 58.000 -0.085 0.000 1.239 462 F CB -1.117 37.844 39.000 -0.065 0.000 0.991 462 F HN 0.028 nan 8.300 nan 0.000 0.474 463 V N 0.055 120.054 119.914 0.142 0.000 2.295 463 V HA -0.285 3.836 4.120 0.002 0.000 0.246 463 V C 2.630 178.754 176.094 0.051 0.000 1.049 463 V CA 1.789 64.147 62.300 0.096 0.000 1.024 463 V CB -1.562 30.324 31.823 0.106 0.000 0.648 463 V HN 0.337 nan 8.190 nan 0.000 0.447 464 A N -0.345 122.451 122.820 -0.040 0.000 1.930 464 A HA -0.179 4.141 4.320 0.002 0.000 0.217 464 A C 2.470 179.956 177.584 -0.163 0.000 1.175 464 A CA 2.160 54.081 52.037 -0.193 0.000 0.627 464 A CB -0.625 17.934 19.000 -0.734 0.000 0.815 464 A HN 0.506 nan 8.150 nan 0.000 0.443 465 S N 0.529 116.162 115.700 -0.111 0.000 2.387 465 S HA -0.126 4.345 4.470 0.002 0.000 0.226 465 S C 1.852 176.464 174.600 0.020 0.000 1.026 465 S CA 1.130 59.302 58.200 -0.046 0.000 0.972 465 S CB -0.418 62.782 63.200 -0.000 0.000 0.814 465 S HN 0.648 nan 8.310 nan 0.000 0.477 466 N N 1.901 120.626 118.700 0.040 0.000 2.104 466 N HA -0.017 4.724 4.740 0.002 0.000 0.190 466 N C 1.583 177.129 175.510 0.060 0.000 1.024 466 N CA 1.073 54.153 53.050 0.051 0.000 0.853 466 N CB -0.505 38.012 38.487 0.050 0.000 1.008 466 N HN 0.384 nan 8.380 nan 0.000 0.424 467 I N 0.694 121.309 120.570 0.075 0.000 2.179 467 I HA -0.234 3.937 4.170 0.002 0.000 0.242 467 I C 2.017 178.205 176.117 0.118 0.000 1.088 467 I CA 0.948 62.312 61.300 0.106 0.000 1.357 467 I CB -0.201 37.914 38.000 0.191 0.000 1.051 467 I HN 0.068 nan 8.210 nan 0.000 0.409 468 I N 0.577 121.222 120.570 0.125 0.000 2.286 468 I HA -0.285 3.886 4.170 0.002 0.000 0.248 468 I C 2.052 178.217 176.117 0.080 0.000 1.115 468 I CA 1.583 62.953 61.300 0.117 0.000 1.392 468 I CB -0.157 37.894 38.000 0.084 0.000 1.065 468 I HN 0.158 nan 8.210 nan 0.000 0.418 469 K N 0.153 120.593 120.400 0.066 0.000 2.426 469 K HA 0.192 4.513 4.320 0.002 0.000 0.193 469 K C 1.145 177.784 176.600 0.065 0.000 1.028 469 K CA 0.693 57.015 56.287 0.059 0.000 1.047 469 K CB 0.411 32.941 32.500 0.050 0.000 0.821 469 K HN 0.375 nan 8.250 nan 0.000 0.513 470 G N 1.398 110.243 108.800 0.075 0.000 2.141 470 G HA2 -0.216 3.745 3.960 0.002 0.000 0.231 470 G HA3 -0.216 3.745 3.960 0.002 0.000 0.231 470 G C 0.208 175.175 174.900 0.113 0.000 0.984 470 G CA 0.325 45.477 45.100 0.087 0.000 0.660 470 G HN 0.299 nan 8.290 nan 0.000 0.525 471 D N 0.418 120.883 120.400 0.107 0.000 2.363 471 D HA 0.407 5.048 4.640 0.002 0.000 0.220 471 D C 1.281 177.709 176.300 0.213 0.000 0.994 471 D CA 1.318 55.405 54.000 0.146 0.000 0.890 471 D CB 0.434 41.290 40.800 0.094 0.000 0.906 471 D HN 0.975 nan 8.370 nan 0.000 0.530 472 A N -0.233 122.643 122.820 0.095 0.000 2.539 472 A HA 0.654 4.975 4.320 0.002 0.000 0.296 472 A C -0.778 176.712 177.584 -0.157 0.000 1.073 472 A CA -0.531 51.391 52.037 -0.191 0.000 0.700 472 A CB 1.928 20.845 19.000 -0.139 0.000 1.296 472 A HN -0.081 nan 8.150 nan 0.000 0.405 473 T N 3.448 117.775 114.554 -0.379 0.000 2.949 473 T HA 0.632 4.983 4.350 0.002 0.000 0.300 473 T C -3.042 171.551 174.700 -0.178 0.000 0.988 473 T CA -0.819 61.215 62.100 -0.109 0.000 0.993 473 T CB 1.807 70.725 68.868 0.083 0.000 0.984 473 T HN 0.531 nan 8.240 nan 0.000 0.442 474 P HA 0.591 nan 4.420 nan 0.000 0.286 474 P C -0.806 176.367 177.300 -0.211 0.000 1.261 474 P CA -0.718 62.266 63.100 -0.192 0.000 0.821 474 P CB 1.477 33.049 31.700 -0.215 0.000 1.013 475 I N 1.987 122.423 120.570 -0.224 0.000 2.646 475 I HA 0.381 4.552 4.170 0.002 0.000 0.299 475 I C -0.242 175.698 176.117 -0.295 0.000 1.036 475 I CA -0.935 60.253 61.300 -0.187 0.000 1.074 475 I CB 1.623 39.602 38.000 -0.034 0.000 1.258 475 I HN 0.336 nan 8.210 nan 0.000 0.430 476 H N 5.574 124.684 119.070 0.066 0.000 2.559 476 H HA 0.236 4.793 4.556 0.002 0.000 0.343 476 H C 0.456 175.805 175.328 0.035 0.000 1.209 476 H CA -0.297 55.811 56.048 0.099 0.000 1.287 476 H CB 1.155 30.929 29.762 0.020 0.000 1.650 476 H HN 0.692 nan 8.280 nan 0.000 0.567 477 F N 0.572 120.709 119.950 0.311 0.000 2.236 477 F HA -0.173 4.355 4.527 0.002 0.000 0.302 477 F C 1.209 177.112 175.800 0.173 0.000 1.073 477 F CA 1.020 59.164 58.000 0.240 0.000 1.336 477 F CB -0.395 38.673 39.000 0.115 0.000 1.040 477 F HN 0.350 nan 8.300 nan 0.000 0.507 478 D N -0.205 119.747 120.400 -0.747 0.000 2.325 478 D HA -0.023 4.618 4.640 0.002 0.000 0.225 478 D C 1.208 177.409 176.300 -0.164 0.000 1.096 478 D CA 0.242 53.962 54.000 -0.467 0.000 0.844 478 D CB -0.354 40.064 40.800 -0.637 0.000 0.925 478 D HN 0.599 nan 8.370 nan 0.000 0.513 479 Q N -0.660 119.101 119.800 -0.064 0.000 2.210 479 Q HA 0.333 4.674 4.340 0.002 0.000 0.252 479 Q C 1.760 177.774 176.000 0.023 0.000 0.811 479 Q CA -0.215 55.580 55.803 -0.014 0.000 0.953 479 Q CB 0.789 29.524 28.738 -0.006 0.000 1.136 479 Q HN 0.156 nan 8.270 nan 0.000 0.491 480 I N 1.426 122.029 120.570 0.055 0.000 2.676 480 I HA -0.183 3.988 4.170 0.002 0.000 0.259 480 I C 0.944 177.087 176.117 0.042 0.000 1.194 480 I CA 1.076 62.403 61.300 0.046 0.000 1.473 480 I CB 0.331 38.346 38.000 0.026 0.000 1.096 480 I HN 0.113 nan 8.210 nan 0.000 0.443 481 D N 0.403 120.855 120.400 0.086 0.000 2.312 481 D HA -0.097 4.544 4.640 0.002 0.000 0.211 481 D C 1.292 177.618 176.300 0.042 0.000 0.964 481 D CA 0.471 54.519 54.000 0.079 0.000 0.877 481 D CB -0.112 40.756 40.800 0.115 0.000 0.924 481 D HN 0.521 nan 8.370 nan 0.000 0.515 482 N N 0.029 118.748 118.700 0.032 0.000 2.057 482 N HA 0.068 4.809 4.740 0.002 0.000 0.212 482 N C -0.310 175.214 175.510 0.023 0.000 1.172 482 N CA 0.056 53.120 53.050 0.022 0.000 0.981 482 N CB 0.381 38.877 38.487 0.015 0.000 1.155 482 N HN -0.137 nan 8.380 nan 0.000 0.446 483 L N -0.817 120.419 121.223 0.022 0.000 0.604 483 L HA -0.173 4.168 4.340 0.002 0.000 0.358 483 L C -0.076 176.808 176.870 0.023 0.000 1.004 483 L CA 0.207 55.063 54.840 0.025 0.000 1.222 483 L CB -1.520 40.556 42.059 0.028 0.000 0.183 483 L HN 0.658 nan 8.230 nan 0.000 0.139 484 S N 1.103 116.818 115.700 0.024 0.000 2.748 484 S HA 0.694 5.165 4.470 0.002 0.000 0.299 484 S C 0.768 175.382 174.600 0.023 0.000 1.119 484 S CA -0.165 58.048 58.200 0.021 0.000 0.997 484 S CB 1.427 64.639 63.200 0.020 0.000 1.223 484 S HN 0.616 nan 8.310 nan 0.000 0.541 485 E N -0.002 120.211 120.200 0.020 0.000 2.427 485 E HA -0.052 4.299 4.350 0.002 0.000 0.196 485 E C 0.318 176.932 176.600 0.024 0.000 1.028 485 E CA 0.643 57.055 56.400 0.021 0.000 0.864 485 E CB -0.166 29.544 29.700 0.017 0.000 0.813 485 E HN 0.643 nan 8.360 nan 0.000 0.514 486 D N 0.698 121.113 120.400 0.025 0.000 2.349 486 D HA -0.030 4.611 4.640 0.002 0.000 0.224 486 D C -0.151 176.173 176.300 0.039 0.000 1.029 486 D CA 0.438 54.456 54.000 0.029 0.000 0.879 486 D CB 0.295 41.111 40.800 0.026 0.000 0.906 486 D HN 0.070 nan 8.370 nan 0.000 0.528 487 Q N 0.006 119.831 119.800 0.041 0.000 2.365 487 Q HA 0.545 4.886 4.340 0.002 0.000 0.269 487 Q C -1.162 174.869 176.000 0.052 0.000 1.061 487 Q CA -0.796 55.037 55.803 0.050 0.000 0.816 487 Q CB 3.055 31.821 28.738 0.047 0.000 1.325 487 Q HN 0.107 nan 8.270 nan 0.000 0.446 488 L N 3.023 124.283 121.223 0.062 0.000 2.406 488 L HA 0.426 4.767 4.340 0.002 0.000 0.272 488 L C -1.613 175.299 176.870 0.070 0.000 0.980 488 L CA -1.065 53.811 54.840 0.059 0.000 0.831 488 L CB 1.286 43.380 42.059 0.058 0.000 1.253 488 L HN 0.522 nan 8.230 nan 0.000 0.406 489 L N 5.427 126.696 121.223 0.077 0.000 2.361 489 L HA 0.383 4.724 4.340 0.002 0.000 0.278 489 L C -0.897 176.041 176.870 0.113 0.000 1.113 489 L CA 0.262 55.173 54.840 0.119 0.000 0.849 489 L CB 1.110 43.243 42.059 0.123 0.000 1.155 489 L HN 0.601 nan 8.230 nan 0.000 0.452 490 L N 5.454 126.746 121.223 0.115 0.000 2.349 490 L HA 0.509 4.850 4.340 0.002 0.000 0.278 490 L C -1.039 175.733 176.870 -0.163 0.000 0.996 490 L CA -0.221 54.622 54.840 0.004 0.000 0.825 490 L CB 1.470 43.515 42.059 -0.023 0.000 1.243 490 L HN 0.567 nan 8.230 nan 0.000 0.412 491 D N 3.558 123.749 120.400 -0.349 0.000 2.317 491 D HA 0.240 4.881 4.640 0.002 0.000 0.234 491 D C 0.463 176.484 176.300 -0.464 0.000 1.112 491 D CA -0.155 53.340 54.000 -0.842 0.000 0.840 491 D CB 1.757 42.140 40.800 -0.696 0.000 1.078 491 D HN 0.424 nan 8.370 nan 0.000 0.486 492 V N 1.983 121.642 119.914 -0.425 0.000 3.271 492 V HA 0.387 4.508 4.120 0.002 0.000 0.327 492 V C 0.756 176.740 176.094 -0.183 0.000 1.389 492 V CA -0.479 61.685 62.300 -0.228 0.000 1.156 492 V CB -0.668 31.067 31.823 -0.147 0.000 1.103 492 V HN 0.259 nan 8.190 nan 0.000 0.453 493 R N 1.126 121.491 120.500 -0.226 0.000 2.801 493 R HA 0.288 4.629 4.340 0.002 0.000 0.273 493 R C 0.237 176.475 176.300 -0.103 0.000 1.080 493 R CA -0.289 55.729 56.100 -0.136 0.000 1.197 493 R CB 0.172 30.394 30.300 -0.130 0.000 1.109 493 R HN 0.453 nan 8.270 nan 0.000 0.535 494 N N 1.333 119.993 118.700 -0.065 0.000 2.479 494 N HA -0.022 4.719 4.740 0.002 0.000 0.257 494 N C -1.770 173.709 175.510 -0.052 0.000 1.232 494 N CA -0.933 52.087 53.050 -0.050 0.000 0.920 494 N CB 0.872 39.341 38.487 -0.030 0.000 1.105 494 N HN 0.310 nan 8.380 nan 0.000 0.444 495 P HA -0.125 nan 4.420 nan 0.000 0.217 495 P C 1.234 178.513 177.300 -0.036 0.000 1.148 495 P CA 1.037 64.112 63.100 -0.042 0.000 0.828 495 P CB 0.073 31.754 31.700 -0.032 0.000 0.783 496 G N -0.063 108.721 108.800 -0.028 0.000 2.462 496 G HA2 -0.249 3.712 3.960 0.002 0.000 0.220 496 G HA3 -0.249 3.712 3.960 0.002 0.000 0.220 496 G C 1.303 176.189 174.900 -0.022 0.000 1.121 496 G CA 0.623 45.711 45.100 -0.020 0.000 0.758 496 G HN 0.333 nan 8.290 nan 0.000 0.559 497 E N 0.101 120.282 120.200 -0.031 0.000 2.230 497 E HA 0.125 4.476 4.350 0.002 0.000 0.192 497 E C 2.330 178.894 176.600 -0.060 0.000 0.987 497 E CA -0.139 56.240 56.400 -0.035 0.000 0.841 497 E CB -0.096 29.584 29.700 -0.033 0.000 0.783 497 E HN 0.329 nan 8.360 nan 0.000 0.481 498 L N 1.251 122.434 121.223 -0.067 0.000 2.351 498 L HA -0.240 4.101 4.340 0.002 0.000 0.220 498 L C 2.564 179.390 176.870 -0.073 0.000 1.127 498 L CA 1.147 55.938 54.840 -0.082 0.000 0.786 498 L CB -0.664 41.358 42.059 -0.062 0.000 0.914 498 L HN 0.300 nan 8.230 nan 0.000 0.443 499 Q N 1.450 121.221 119.800 -0.048 0.000 2.112 499 Q HA -0.245 4.096 4.340 0.002 0.000 0.206 499 Q C 1.694 177.678 176.000 -0.026 0.000 0.987 499 Q CA 2.197 57.983 55.803 -0.029 0.000 0.858 499 Q CB -0.091 28.638 28.738 -0.016 0.000 0.905 499 Q HN 0.807 nan 8.270 nan 0.000 0.420 500 N N -1.444 117.237 118.700 -0.032 0.000 2.383 500 N HA 0.126 4.867 4.740 0.002 0.000 0.192 500 N C 0.078 175.569 175.510 -0.033 0.000 1.141 500 N CA 0.262 53.307 53.050 -0.008 0.000 0.851 500 N CB 0.606 39.109 38.487 0.026 0.000 0.976 500 N HN 0.198 nan 8.380 nan 0.000 0.465 501 G N -1.486 107.240 108.800 -0.123 0.000 2.465 501 G HA2 0.360 4.321 3.960 0.002 0.000 0.681 501 G HA3 0.360 4.321 3.960 0.002 0.000 0.681 501 G C -0.623 173.931 174.900 -0.577 0.000 1.340 501 G CA -0.690 44.288 45.100 -0.204 0.000 0.884 501 G HN 0.542 nan 8.290 nan 0.000 0.650 502 G N -1.087 107.450 108.800 -0.438 0.000 2.570 502 G HA2 0.758 4.719 3.960 0.002 0.000 0.310 502 G HA3 0.758 4.719 3.960 0.002 0.000 0.310 502 G C -1.552 173.256 174.900 -0.154 0.000 1.266 502 G CA -0.625 44.265 45.100 -0.349 0.000 0.825 502 G HN 1.212 nan 8.290 nan 0.000 0.483 503 L N 0.954 122.114 121.223 -0.105 0.000 2.381 503 L HA 0.461 4.802 4.340 0.002 0.000 0.274 503 L C 0.143 177.002 176.870 -0.019 0.000 0.988 503 L CA -0.684 54.061 54.840 -0.158 0.000 0.824 503 L CB 2.169 43.947 42.059 -0.468 0.000 1.263 503 L HN 0.686 nan 8.230 nan 0.000 0.410 504 E N 2.085 122.280 120.200 -0.007 0.000 2.465 504 E HA 0.174 4.525 4.350 0.002 0.000 0.260 504 E C 1.039 177.653 176.600 0.023 0.000 0.980 504 E CA 1.170 57.579 56.400 0.015 0.000 0.927 504 E CB 0.546 30.257 29.700 0.018 0.000 0.934 504 E HN 0.839 nan 8.360 nan 0.000 0.459 505 G N 2.841 111.660 108.800 0.031 0.000 2.234 505 G HA2 -0.319 3.642 3.960 0.002 0.000 0.235 505 G HA3 -0.319 3.642 3.960 0.002 0.000 0.235 505 G C 0.373 175.303 174.900 0.050 0.000 0.997 505 G CA 0.022 45.142 45.100 0.034 0.000 0.623 505 G HN 0.955 nan 8.290 nan 0.000 0.514 506 A N 0.220 123.090 122.820 0.083 0.000 2.587 506 A HA 0.450 4.771 4.320 0.002 0.000 0.235 506 A C 0.897 178.510 177.584 0.049 0.000 1.044 506 A CA 0.997 53.103 52.037 0.116 0.000 0.754 506 A CB 0.547 19.692 19.000 0.242 0.000 0.968 506 A HN 1.889 nan 8.150 nan 0.000 0.509 507 V N 4.791 124.721 119.914 0.027 0.000 2.385 507 V HA 0.247 4.368 4.120 0.002 0.000 0.269 507 V C 0.417 176.483 176.094 -0.047 0.000 1.043 507 V CA -0.660 61.635 62.300 -0.010 0.000 0.906 507 V CB 0.802 32.618 31.823 -0.012 0.000 0.995 507 V HN 0.902 nan 8.190 nan 0.000 0.467 508 N N 6.880 125.545 118.700 -0.058 0.000 2.415 508 N HA 0.336 5.077 4.740 0.002 0.000 0.246 508 N C -0.851 174.609 175.510 -0.084 0.000 1.078 508 N CA -0.376 52.619 53.050 -0.091 0.000 0.942 508 N CB 0.445 38.882 38.487 -0.083 0.000 1.140 508 N HN 0.742 nan 8.380 nan 0.000 0.501 509 I N 5.078 125.588 120.570 -0.100 0.000 2.420 509 I HA 0.308 4.479 4.170 0.002 0.000 0.282 509 I C -2.314 173.747 176.117 -0.094 0.000 1.019 509 I CA -2.245 59.003 61.300 -0.087 0.000 1.130 509 I CB 1.930 39.879 38.000 -0.086 0.000 1.262 509 I HN 0.287 nan 8.210 nan 0.000 0.454 510 P HA -0.022 nan 4.420 nan 0.000 0.268 510 P C 1.220 178.484 177.300 -0.061 0.000 1.205 510 P CA -0.218 62.838 63.100 -0.074 0.000 0.771 510 P CB 0.767 32.435 31.700 -0.054 0.000 0.858 511 V N -0.103 119.776 119.914 -0.058 0.000 2.568 511 V HA -0.208 3.913 4.120 0.002 0.000 0.253 511 V C 1.127 177.203 176.094 -0.030 0.000 1.072 511 V CA 1.863 64.137 62.300 -0.044 0.000 1.084 511 V CB -1.194 30.612 31.823 -0.028 0.000 0.676 511 V HN 0.349 nan 8.190 nan 0.000 0.469 512 D N 0.476 120.861 120.400 -0.025 0.000 2.363 512 D HA 0.000 4.641 4.640 0.002 0.000 0.220 512 D C 1.736 178.027 176.300 -0.015 0.000 0.994 512 D CA 0.848 54.839 54.000 -0.016 0.000 0.890 512 D CB 0.035 40.829 40.800 -0.010 0.000 0.906 512 D HN 0.696 nan 8.370 nan 0.000 0.530 513 E N -0.474 119.713 120.200 -0.022 0.000 2.538 513 E HA 0.072 4.423 4.350 0.002 0.000 0.207 513 E C 1.402 177.990 176.600 -0.020 0.000 1.002 513 E CA -0.164 56.227 56.400 -0.016 0.000 0.952 513 E CB 0.590 30.279 29.700 -0.018 0.000 1.031 513 E HN 0.039 nan 8.360 nan 0.000 0.476 514 L N 1.227 122.431 121.223 -0.031 0.000 2.131 514 L HA 0.008 4.349 4.340 0.002 0.000 0.206 514 L C 2.276 179.128 176.870 -0.030 0.000 1.087 514 L CA 1.652 56.465 54.840 -0.045 0.000 0.767 514 L CB -0.141 41.879 42.059 -0.065 0.000 0.917 514 L HN -0.050 nan 8.230 nan 0.000 0.441 515 R N -0.413 120.076 120.500 -0.017 0.000 2.091 515 R HA -0.177 4.164 4.340 0.002 0.000 0.238 515 R C 1.569 177.883 176.300 0.022 0.000 1.136 515 R CA 2.010 58.108 56.100 -0.004 0.000 0.959 515 R CB -0.396 29.903 30.300 -0.002 0.000 0.856 515 R HN 0.423 nan 8.270 nan 0.000 0.437 516 D N -0.133 120.283 120.400 0.027 0.000 2.269 516 D HA -0.034 4.607 4.640 0.002 0.000 0.208 516 D C 0.592 176.958 176.300 0.109 0.000 0.963 516 D CA 0.840 54.872 54.000 0.054 0.000 0.864 516 D CB 0.155 40.976 40.800 0.035 0.000 0.936 516 D HN 0.259 nan 8.370 nan 0.000 0.505 520 E N 2.145 122.006 120.200 -0.565 0.000 2.393 520 E HA -0.002 4.349 4.350 0.002 0.000 0.201 520 E C 0.152 176.695 176.600 -0.096 0.000 1.025 520 E CA 0.851 57.057 56.400 -0.324 0.000 0.856 520 E CB 0.270 29.791 29.700 -0.298 0.000 0.771 520 E HN 0.389 nan 8.360 nan 0.000 0.526 521 L N 2.182 123.408 121.223 0.005 0.000 2.313 521 L HA 0.362 4.703 4.340 0.002 0.000 0.283 521 L C -2.240 174.760 176.870 0.217 0.000 1.013 521 L CA -2.318 52.577 54.840 0.091 0.000 0.816 521 L CB 1.425 43.516 42.059 0.053 0.000 1.236 521 L HN -0.179 nan 8.230 nan 0.000 0.419 522 P HA 0.154 nan 4.420 nan 0.000 0.285 522 P C -0.222 177.127 177.300 0.081 0.000 1.259 522 P CA -0.662 62.495 63.100 0.096 0.000 0.794 522 P CB 1.874 33.603 31.700 0.048 0.000 0.940 523 K N 2.207 122.536 120.400 -0.119 0.000 2.360 523 K HA -0.164 4.157 4.320 0.002 0.000 0.201 523 K C 0.946 177.454 176.600 -0.153 0.000 1.046 523 K CA 1.717 57.782 56.287 -0.370 0.000 0.945 523 K CB -0.457 31.744 32.500 -0.499 0.000 0.750 523 K HN 0.508 nan 8.250 nan 0.000 0.464 524 D N -1.076 119.289 120.400 -0.059 0.000 2.328 524 D HA 0.008 4.649 4.640 0.002 0.000 0.226 524 D C -0.331 175.975 176.300 0.009 0.000 1.066 524 D CA 0.144 54.127 54.000 -0.028 0.000 0.861 524 D CB 0.263 41.052 40.800 -0.019 0.000 0.912 524 D HN -0.034 nan 8.370 nan 0.000 0.521 525 K N 0.450 120.874 120.400 0.040 0.000 2.318 525 K HA 0.220 4.541 4.320 0.002 0.000 0.249 525 K C -0.660 176.000 176.600 0.100 0.000 0.942 525 K CA -0.985 55.340 56.287 0.063 0.000 0.808 525 K CB 2.058 34.596 32.500 0.064 0.000 1.189 525 K HN 0.196 nan 8.250 nan 0.000 0.428 526 E N 3.838 124.090 120.200 0.086 0.000 2.257 526 E HA 0.109 4.460 4.350 0.002 0.000 0.278 526 E C -0.464 176.199 176.600 0.106 0.000 1.049 526 E CA -0.443 56.019 56.400 0.104 0.000 0.876 526 E CB 0.519 30.270 29.700 0.086 0.000 1.035 526 E HN 0.253 nan 8.360 nan 0.000 0.419 527 I N 4.885 125.527 120.570 0.120 0.000 2.325 527 I HA 0.173 4.344 4.170 0.002 0.000 0.291 527 I C -0.153 176.024 176.117 0.101 0.000 1.019 527 I CA -0.885 60.469 61.300 0.091 0.000 1.302 527 I CB 0.663 38.686 38.000 0.039 0.000 1.401 527 I HN 0.652 nan 8.210 nan 0.000 0.485 528 I N 7.962 128.594 120.570 0.102 0.000 2.312 528 I HA 0.402 4.573 4.170 0.002 0.000 0.290 528 I C 0.283 176.495 176.117 0.159 0.000 1.008 528 I CA -0.658 60.714 61.300 0.120 0.000 1.226 528 I CB 0.944 39.004 38.000 0.101 0.000 1.371 528 I HN 0.318 nan 8.210 nan 0.000 0.468 529 I N 7.698 128.371 120.570 0.171 0.000 2.441 529 I HA 0.471 4.642 4.170 0.002 0.000 0.295 529 I C -0.689 175.583 176.117 0.260 0.000 0.994 529 I CA -0.800 60.598 61.300 0.164 0.000 1.144 529 I CB 1.704 39.777 38.000 0.121 0.000 1.314 529 I HN 0.462 nan 8.210 nan 0.000 0.445 530 F N 6.000 125.973 119.950 0.038 0.000 2.591 530 F HA 0.773 5.301 4.527 0.001 0.000 0.309 530 F C -0.483 175.345 175.800 0.047 0.000 1.098 530 F CA -0.853 57.178 58.000 0.052 0.000 0.937 530 F CB 0.821 39.852 39.000 0.052 0.000 1.250 530 F HN 0.619 nan 8.300 nan 0.000 0.447 531 C N 1.905 121.266 119.300 0.102 0.000 3.292 531 C HA 0.581 5.042 4.460 0.002 0.000 0.369 531 C C 1.377 176.500 174.990 0.221 0.000 2.360 531 C CA -0.177 58.858 59.018 0.029 0.000 1.526 531 C CB 1.156 28.908 27.740 0.020 0.000 2.784 531 C HN 1.043 nan 8.230 nan 0.000 0.490 532 Q N 0.346 120.242 119.800 0.161 0.000 2.050 532 Q HA -0.070 4.271 4.340 0.002 0.000 0.202 532 Q C 1.683 177.802 176.000 0.199 0.000 0.980 532 Q CA 3.381 59.306 55.803 0.203 0.000 0.840 532 Q CB -0.205 28.613 28.738 0.134 0.000 0.898 532 Q HN 1.010 nan 8.270 nan 0.000 0.424 533 V N -6.496 113.532 119.914 0.190 0.000 3.473 533 V HA 0.585 4.706 4.120 0.002 0.000 0.253 533 V C 1.134 177.410 176.094 0.304 0.000 1.340 533 V CA 0.789 63.240 62.300 0.252 0.000 1.103 533 V CB 0.787 32.769 31.823 0.265 0.000 0.881 533 V HN 0.313 nan 8.190 nan 0.000 0.451 534 G N 0.731 109.668 108.800 0.227 0.000 2.227 534 G HA2 -0.198 3.763 3.960 0.002 0.000 0.168 534 G HA3 -0.198 3.763 3.960 0.002 0.000 0.168 534 G C 0.372 175.362 174.900 0.151 0.000 1.006 534 G CA 0.357 45.578 45.100 0.203 0.000 0.684 534 G HN 0.633 nan 8.290 nan 0.000 0.489 535 L N 0.942 122.247 121.223 0.137 0.000 2.071 535 L HA 0.462 4.803 4.340 0.002 0.000 0.201 535 L C 2.629 179.547 176.870 0.081 0.000 1.076 535 L CA 2.371 57.275 54.840 0.105 0.000 0.755 535 L CB -0.712 41.407 42.059 0.100 0.000 0.915 535 L HN 0.190 nan 8.230 nan 0.000 0.445 536 R N -0.031 120.509 120.500 0.067 0.000 2.170 536 R HA -0.123 4.218 4.340 0.002 0.000 0.242 536 R C 2.132 178.460 176.300 0.046 0.000 1.145 536 R CA 1.158 57.284 56.100 0.043 0.000 0.984 536 R CB -0.955 29.357 30.300 0.019 0.000 0.869 536 R HN 0.635 nan 8.270 nan 0.000 0.455 537 G N 0.518 109.357 108.800 0.066 0.000 2.421 537 G HA2 -0.307 3.654 3.960 0.002 0.000 0.217 537 G HA3 -0.307 3.654 3.960 0.002 0.000 0.217 537 G C 1.193 176.156 174.900 0.104 0.000 1.143 537 G CA 0.704 45.849 45.100 0.076 0.000 0.784 537 G HN 0.310 nan 8.290 nan 0.000 0.541 538 N N 0.081 118.839 118.700 0.097 0.000 2.120 538 N HA -0.117 4.624 4.740 0.002 0.000 0.188 538 N C 2.154 177.752 175.510 0.148 0.000 1.024 538 N CA 1.486 54.603 53.050 0.111 0.000 0.852 538 N CB -0.189 38.347 38.487 0.081 0.000 1.003 538 N HN 0.114 nan 8.380 nan 0.000 0.424 539 V N 0.637 120.606 119.914 0.092 0.000 2.295 539 V HA -0.167 3.954 4.120 0.002 0.000 0.246 539 V C 2.399 178.527 176.094 0.057 0.000 1.049 539 V CA 1.826 64.165 62.300 0.064 0.000 1.024 539 V CB -1.201 30.644 31.823 0.036 0.000 0.648 539 V HN 0.494 nan 8.190 nan 0.000 0.447 540 A N -0.707 122.143 122.820 0.050 0.000 1.883 540 A HA -0.305 4.016 4.320 0.002 0.000 0.217 540 A C 2.167 179.773 177.584 0.037 0.000 1.186 540 A CA 2.263 54.309 52.037 0.016 0.000 0.624 540 A CB -0.917 18.082 19.000 -0.003 0.000 0.822 540 A HN 0.660 nan 8.150 nan 0.000 0.444 541 Y N 0.625 120.914 120.300 -0.019 0.000 2.069 541 Y HA -0.311 4.240 4.550 0.002 0.000 0.278 541 Y C 2.549 178.446 175.900 -0.004 0.000 1.175 541 Y CA 2.426 60.522 58.100 -0.007 0.000 1.134 541 Y CB -0.129 38.343 38.460 0.019 0.000 0.965 541 Y HN 0.183 nan 8.280 nan 0.000 0.498 542 R N 0.461 120.997 120.500 0.061 0.000 2.081 542 R HA -0.180 4.161 4.340 0.002 0.000 0.235 542 R C 2.196 178.436 176.300 -0.100 0.000 1.131 542 R CA 1.848 57.921 56.100 -0.045 0.000 0.960 542 R CB -0.931 29.408 30.300 0.065 0.000 0.856 542 R HN 0.607 nan 8.270 nan 0.000 0.436 543 Q N 0.282 120.042 119.800 -0.067 0.000 2.135 543 Q HA -0.106 4.235 4.340 0.002 0.000 0.204 543 Q C 2.231 178.164 176.000 -0.112 0.000 0.981 543 Q CA 1.257 57.015 55.803 -0.075 0.000 0.856 543 Q CB -0.100 28.599 28.738 -0.065 0.000 0.902 543 Q HN 0.308 nan 8.270 nan 0.000 0.425 544 L N -0.920 120.191 121.223 -0.187 0.000 2.127 544 L HA -0.082 4.259 4.340 0.002 0.000 0.203 544 L C 2.283 179.096 176.870 -0.094 0.000 1.080 544 L CA 0.305 55.006 54.840 -0.232 0.000 0.768 544 L CB -0.297 41.531 42.059 -0.384 0.000 0.924 544 L HN 0.017 nan 8.230 nan 0.000 0.444 545 V N 0.514 120.274 119.914 -0.257 0.000 2.594 545 V HA -0.223 3.898 4.120 0.002 0.000 0.253 545 V C 2.025 178.058 176.094 -0.101 0.000 1.069 545 V CA 1.591 63.747 62.300 -0.240 0.000 1.082 545 V CB -0.446 31.052 31.823 -0.541 0.000 0.680 545 V HN 0.480 nan 8.190 nan 0.000 0.469 546 N N 0.267 118.917 118.700 -0.084 0.000 2.446 546 N HA -0.001 4.740 4.740 0.002 0.000 0.179 546 N C 1.275 176.791 175.510 0.010 0.000 1.054 546 N CA 0.655 53.686 53.050 -0.032 0.000 0.905 546 N CB -0.209 38.260 38.487 -0.030 0.000 0.973 546 N HN 0.496 nan 8.380 nan 0.000 0.448 547 N N -0.019 118.713 118.700 0.053 0.000 2.276 547 N HA 0.098 4.839 4.740 0.002 0.000 0.212 547 N C 0.491 176.075 175.510 0.124 0.000 1.127 547 N CA 0.342 53.458 53.050 0.111 0.000 0.834 547 N CB 0.925 39.521 38.487 0.182 0.000 1.014 547 N HN 0.206 nan 8.380 nan 0.000 0.491 548 G N 0.614 109.465 108.800 0.085 0.000 2.132 548 G HA2 -0.272 3.689 3.960 0.002 0.000 0.234 548 G HA3 -0.272 3.689 3.960 0.002 0.000 0.234 548 G C -0.343 174.555 174.900 -0.004 0.000 0.989 548 G CA -0.211 44.897 45.100 0.014 0.000 0.676 548 G HN 0.300 nan 8.290 nan 0.000 0.522 549 Y N 0.370 120.641 120.300 -0.049 0.000 2.300 549 Y HA 0.620 5.171 4.550 0.002 0.000 0.328 549 Y C 1.456 177.330 175.900 -0.045 0.000 1.270 549 Y CA -0.450 57.626 58.100 -0.040 0.000 1.352 549 Y CB 0.651 39.085 38.460 -0.044 0.000 1.286 549 Y HN 0.137 nan 8.280 nan 0.000 0.536 550 R N 1.460 122.055 120.500 0.157 0.000 2.297 550 R HA 0.761 5.102 4.340 0.002 0.000 0.308 550 R C -0.894 175.489 176.300 0.137 0.000 1.029 550 R CA -0.534 55.633 56.100 0.112 0.000 0.929 550 R CB 0.909 31.260 30.300 0.085 0.000 1.046 550 R HN 0.716 nan 8.270 nan 0.000 0.461 551 A N 3.007 125.914 122.820 0.145 0.000 2.594 551 A HA 0.649 4.970 4.320 0.002 0.000 0.295 551 A C -1.021 176.761 177.584 0.330 0.000 1.071 551 A CA -0.931 51.227 52.037 0.203 0.000 0.685 551 A CB 1.673 20.749 19.000 0.126 0.000 1.285 551 A HN 0.705 nan 8.150 nan 0.000 0.405 552 R N 0.560 121.210 120.500 0.251 0.000 2.750 552 R HA 0.504 4.845 4.340 0.002 0.000 0.281 552 R C -1.076 175.289 176.300 0.107 0.000 0.972 552 R CA -0.883 55.308 56.100 0.152 0.000 0.912 552 R CB 2.001 32.344 30.300 0.072 0.000 1.187 552 R HN 0.741 nan 8.270 nan 0.000 0.464 553 N N 1.422 120.094 118.700 -0.047 0.000 2.430 553 N HA 0.188 4.929 4.740 0.002 0.000 0.292 553 N C -1.283 174.247 175.510 0.034 0.000 1.051 553 N CA -0.688 52.363 53.050 0.001 0.000 0.917 553 N CB 1.064 39.492 38.487 -0.099 0.000 1.164 553 N HN 0.393 nan 8.380 nan 0.000 0.484 554 L N 5.076 126.374 121.223 0.126 0.000 2.407 554 L HA 0.351 4.692 4.340 0.002 0.000 0.282 554 L C -0.670 176.323 176.870 0.205 0.000 1.110 554 L CA -0.118 54.817 54.840 0.159 0.000 0.863 554 L CB -0.310 41.881 42.059 0.220 0.000 1.207 554 L HN 0.462 nan 8.230 nan 0.000 0.454 555 I N 6.233 126.929 120.570 0.210 0.000 2.533 555 I HA 0.231 4.402 4.170 0.002 0.000 0.284 555 I C 1.503 177.906 176.117 0.477 0.000 1.109 555 I CA 0.708 62.199 61.300 0.318 0.000 1.412 555 I CB -0.022 38.186 38.000 0.346 0.000 1.396 555 I HN 0.879 nan 8.210 nan 0.000 0.543 556 G N 4.431 113.501 108.800 0.449 0.000 2.199 556 G HA2 -0.136 3.825 3.960 0.002 0.000 0.254 556 G HA3 -0.136 3.825 3.960 0.002 0.000 0.254 556 G C 0.827 175.955 174.900 0.380 0.000 0.982 556 G CA 0.432 45.815 45.100 0.472 0.000 0.632 556 G HN 1.469 nan 8.290 nan 0.000 0.529 557 G N -0.885 108.107 108.800 0.320 0.000 2.633 557 G HA2 -0.120 3.841 3.960 0.002 0.000 0.263 557 G HA3 -0.120 3.841 3.960 0.002 0.000 0.263 557 G C 0.520 175.590 174.900 0.284 0.000 1.310 557 G CA 0.919 46.203 45.100 0.306 0.000 0.914 557 G HN 1.596 nan 8.290 nan 0.000 0.569 558 Y N 1.138 121.564 120.300 0.210 0.000 2.274 558 Y HA -0.090 4.461 4.550 0.001 0.000 0.290 558 Y C 3.063 179.055 175.900 0.152 0.000 1.145 558 Y CA 2.567 60.747 58.100 0.133 0.000 1.203 558 Y CB -0.211 38.345 38.460 0.161 0.000 0.984 558 Y HN 0.601 nan 8.280 nan 0.000 0.533 559 R N -0.740 119.812 120.500 0.087 0.000 2.083 559 R HA -0.168 4.173 4.340 0.002 0.000 0.237 559 R C 2.127 178.419 176.300 -0.013 0.000 1.137 559 R CA 2.149 58.250 56.100 0.002 0.000 0.951 559 R CB -0.612 29.542 30.300 -0.243 0.000 0.851 559 R HN 0.271 nan 8.270 nan 0.000 0.434 560 T N -0.016 114.525 114.554 -0.023 0.000 2.746 560 T HA -0.205 4.146 4.350 0.002 0.000 0.267 560 T C 1.333 175.874 174.700 -0.266 0.000 1.039 560 T CA 1.592 63.616 62.100 -0.126 0.000 1.142 560 T CB -0.394 68.333 68.868 -0.236 0.000 0.866 560 T HN 0.422 nan 8.240 nan 0.000 0.444 561 Y N 1.893 122.027 120.300 -0.276 0.000 2.145 561 Y HA -0.150 4.401 4.550 0.001 0.000 0.286 561 Y C 2.543 178.190 175.900 -0.421 0.000 1.145 561 Y CA 1.848 59.786 58.100 -0.270 0.000 1.148 561 Y CB -0.123 38.211 38.460 -0.210 0.000 0.981 561 Y HN 0.004 nan 8.280 nan 0.000 0.507 562 K N -0.187 119.989 120.400 -0.374 0.000 2.044 562 K HA -0.227 4.094 4.320 0.002 0.000 0.210 562 K C 1.680 177.948 176.600 -0.554 0.000 1.049 562 K CA 2.131 58.107 56.287 -0.517 0.000 0.927 562 K CB -0.571 31.552 32.500 -0.628 0.000 0.713 562 K HN 0.405 nan 8.250 nan 0.000 0.443 563 F N 0.300 119.948 119.950 -0.503 0.000 2.748 563 F HA 0.048 4.576 4.527 0.002 0.000 0.299 563 F C 2.034 177.494 175.800 -0.565 0.000 1.154 563 F CA 0.450 58.082 58.000 -0.614 0.000 1.446 563 F CB 0.053 38.382 39.000 -1.119 0.000 1.112 563 F HN 0.122 nan 8.300 nan 0.000 0.584 564 A N -0.662 121.876 122.820 -0.471 0.000 2.169 564 A HA 0.088 4.409 4.320 0.002 0.000 0.212 564 A C 1.238 178.639 177.584 -0.305 0.000 1.153 564 A CA 0.562 52.319 52.037 -0.466 0.000 0.756 564 A CB -0.550 18.018 19.000 -0.720 0.000 0.813 564 A HN 0.247 nan 8.150 nan 0.000 0.471 565 S N 0.000 115.498 115.700 -0.337 0.000 2.498 565 S HA 0.000 4.471 4.470 0.002 0.000 0.327 565 S CA 0.000 58.055 58.200 -0.242 0.000 1.107 565 S CB 0.000 63.038 63.200 -0.270 0.000 0.593 565 S HN 0.000 nan 8.310 nan 0.000 0.517