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 2i5q_1_A DATA FIRST_RESID 1 DATA SEQUENCE LENIMTLPKI KQVRAWFTGG ATAXXXXXXX XXXXXXXXXX XXXHIATPMS DATA SEQUENCE KYRDYEXXXX SFGINVLGTL VVEVEAENGQ TGFAVSTAGE MGCFIVEKHL DATA SEQUENCE NRFIEGKCVS DIKLIHDQML NATLYYSGSG GLVMNTISCV DLALWDLFGK DATA SEQUENCE VVGLPVYKLL GGAVRDEIQF YATGARPDLA KEMGFIGGKM PTHWGPHDGD DATA SEQUENCE AGIRKDAAMV ADMREKCGED FWLMLDCWMS QDVNYATKLA HACAPYNLKW DATA SEQUENCE IEECLPPQQY EGYRELKRNA PVGMMVTSGE HHGTLQSFRT LSETGIDIMQ DATA SEQUENCE PDVGWCGGLT TLVEIAAIAK SRGQLVVPHG SSVYSHHAVI TFTNTPFSEF DATA SEQUENCE LMTSPDCSTM RPQFDPILLN EPVPVNGRIH KSVLDKPGFG VELNRDCNLK DATA SEQUENCE RPYSH 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.005 0.000 1.165 1 L CA 0.000 54.843 54.840 0.005 0.000 0.813 1 L CB 0.000 42.063 42.059 0.006 0.000 0.961 2 E N 2.463 122.666 120.200 0.005 0.000 2.425 2 E HA 0.217 4.565 4.350 -0.002 0.000 0.258 2 E C -0.298 176.306 176.600 0.006 0.000 1.151 2 E CA 0.115 56.518 56.400 0.005 0.000 0.958 2 E CB 0.537 30.239 29.700 0.003 0.000 0.968 2 E HN 0.473 nan 8.360 nan 0.000 0.451 3 N N 2.295 120.999 118.700 0.006 0.000 2.520 3 N HA 0.087 4.826 4.740 -0.002 0.000 0.273 3 N C -0.166 175.349 175.510 0.008 0.000 1.155 3 N CA -0.318 52.736 53.050 0.007 0.000 0.967 3 N CB 0.491 38.982 38.487 0.006 0.000 1.092 3 N HN 0.396 nan 8.380 nan 0.000 0.457 4 I N 1.649 122.225 120.570 0.011 0.000 2.752 4 I HA -0.044 4.124 4.170 -0.002 0.000 0.287 4 I C 1.040 177.165 176.117 0.015 0.000 1.188 4 I CA 0.056 61.364 61.300 0.014 0.000 1.427 4 I CB 0.426 38.437 38.000 0.018 0.000 1.365 4 I HN 0.478 nan 8.210 nan 0.000 0.585 5 M N 6.926 126.535 119.600 0.015 0.000 2.260 5 M HA 0.047 4.526 4.480 -0.002 0.000 0.348 5 M C 0.006 176.320 176.300 0.024 0.000 1.342 5 M CA 0.002 55.310 55.300 0.014 0.000 1.040 5 M CB 0.103 32.708 32.600 0.008 0.000 1.810 5 M HN 0.795 nan 8.290 nan 0.000 0.453 6 T N 4.740 119.306 114.554 0.020 0.000 2.794 6 T HA 0.495 4.844 4.350 -0.002 0.000 0.296 6 T C -0.346 174.374 174.700 0.033 0.000 0.949 6 T CA -0.754 61.360 62.100 0.024 0.000 1.101 6 T CB 0.369 69.247 68.868 0.018 0.000 0.905 6 T HN 0.665 nan 8.240 nan 0.000 0.516 7 L N 5.416 126.664 121.223 0.042 0.000 2.329 7 L HA 0.554 4.892 4.340 -0.002 0.000 0.279 7 L C -1.732 175.163 176.870 0.041 0.000 1.014 7 L CA -2.339 52.535 54.840 0.057 0.000 0.814 7 L CB 1.918 44.031 42.059 0.089 0.000 1.257 7 L HN 0.579 nan 8.230 nan 0.000 0.424 8 P HA 0.317 nan 4.420 nan 0.000 0.278 8 P C -1.195 176.121 177.300 0.027 0.000 1.266 8 P CA -0.693 62.426 63.100 0.033 0.000 0.807 8 P CB 1.265 32.987 31.700 0.036 0.000 1.094 9 K N 0.392 120.803 120.400 0.019 0.000 2.087 9 K HA 0.422 4.740 4.320 -0.002 0.000 0.255 9 K C 0.115 176.726 176.600 0.020 0.000 0.988 9 K CA -0.815 55.479 56.287 0.012 0.000 0.915 9 K CB 0.036 32.541 32.500 0.008 0.000 1.043 9 K HN 0.514 nan 8.250 nan 0.000 0.457 10 I N -0.268 120.311 120.570 0.016 0.000 2.441 10 I HA 0.158 4.327 4.170 -0.002 0.000 0.287 10 I C 0.936 177.072 176.117 0.031 0.000 1.049 10 I CA 0.385 61.703 61.300 0.029 0.000 1.381 10 I CB 1.066 39.082 38.000 0.027 0.000 1.409 10 I HN 0.638 nan 8.210 nan 0.000 0.523 11 K N 4.200 124.624 120.400 0.039 0.000 2.044 11 K HA 0.086 4.404 4.320 -0.002 0.000 0.204 11 K C 0.547 177.174 176.600 0.045 0.000 1.045 11 K CA 0.880 57.188 56.287 0.035 0.000 0.951 11 K CB 0.183 32.703 32.500 0.034 0.000 0.738 11 K HN 0.849 nan 8.250 nan 0.000 0.443 12 Q N -0.355 119.482 119.800 0.062 0.000 2.575 12 Q HA 0.321 4.660 4.340 -0.002 0.000 0.290 12 Q C -2.199 173.863 176.000 0.103 0.000 0.963 12 Q CA -0.772 55.085 55.803 0.090 0.000 0.783 12 Q CB 2.330 31.102 28.738 0.057 0.000 1.467 12 Q HN 0.026 nan 8.270 nan 0.000 0.402 13 V N 1.915 121.908 119.914 0.130 0.000 2.588 13 V HA 0.764 4.882 4.120 -0.002 0.000 0.304 13 V C -1.539 174.601 176.094 0.076 0.000 1.042 13 V CA -0.273 62.083 62.300 0.093 0.000 0.877 13 V CB 1.968 33.819 31.823 0.046 0.000 0.996 13 V HN 0.826 nan 8.190 nan 0.000 0.425 14 R N 3.935 124.427 120.500 -0.014 0.000 2.854 14 R HA 0.941 5.280 4.340 -0.002 0.000 0.271 14 R C -0.971 175.070 176.300 -0.431 0.000 0.994 14 R CA 0.046 55.974 56.100 -0.287 0.000 0.945 14 R CB 2.247 32.243 30.300 -0.507 0.000 1.194 14 R HN 0.969 nan 8.270 nan 0.000 0.476 15 A N 1.467 123.912 122.820 -0.625 0.000 2.449 15 A HA 0.753 5.072 4.320 -0.002 0.000 0.302 15 A C -1.624 175.708 177.584 -0.421 0.000 1.048 15 A CA -0.659 51.188 52.037 -0.316 0.000 0.708 15 A CB 1.179 20.152 19.000 -0.044 0.000 1.274 15 A HN 0.527 nan 8.150 nan 0.000 0.410 16 W N 0.494 121.870 121.300 0.128 0.000 3.017 16 W HA 0.694 5.352 4.660 -0.003 0.000 0.341 16 W C -1.101 175.533 176.519 0.191 0.000 1.180 16 W CA -0.555 56.852 57.345 0.104 0.000 1.097 16 W CB 1.994 31.456 29.460 0.003 0.000 1.468 16 W HN 0.811 nan 8.180 nan 0.000 0.584 17 F N 0.254 120.374 119.950 0.283 0.000 2.596 17 F HA 0.676 5.202 4.527 -0.002 0.000 0.311 17 F C -0.846 175.037 175.800 0.137 0.000 1.116 17 F CA -0.914 57.190 58.000 0.173 0.000 0.957 17 F CB 1.259 40.332 39.000 0.123 0.000 1.250 17 F HN 0.124 nan 8.300 nan 0.000 0.444 18 T N 0.578 115.235 114.554 0.171 0.000 2.876 18 T HA 0.844 5.193 4.350 -0.002 0.000 0.289 18 T C 0.065 174.897 174.700 0.219 0.000 1.014 18 T CA -0.316 61.819 62.100 0.060 0.000 0.986 18 T CB 0.997 69.885 68.868 0.034 0.000 1.021 18 T HN 2.410 nan 8.240 nan 0.000 0.458 19 G N 0.351 109.263 108.800 0.188 0.000 2.782 19 G HA2 0.427 4.386 3.960 -0.002 0.000 0.228 19 G HA3 0.427 4.386 3.960 -0.002 0.000 0.228 19 G C 0.224 175.284 174.900 0.267 0.000 1.372 19 G CA 0.006 45.220 45.100 0.191 0.000 0.862 19 G HN 2.774 nan 8.290 nan 0.000 0.547 20 G N -2.479 106.422 108.800 0.169 0.000 2.603 20 G HA2 0.469 4.428 3.960 -0.002 0.000 0.686 20 G HA3 0.469 4.428 3.960 -0.002 0.000 0.686 20 G C 0.932 175.889 174.900 0.095 0.000 1.286 20 G CA 0.883 46.056 45.100 0.122 0.000 0.871 20 G HN 2.479 nan 8.290 nan 0.000 0.568 21 A N -0.824 122.022 122.820 0.042 0.000 2.239 21 A HA 0.402 4.720 4.320 -0.002 0.000 0.209 21 A C 2.101 179.711 177.584 0.044 0.000 1.171 21 A CA 2.610 54.667 52.037 0.033 0.000 0.768 21 A CB -0.529 18.476 19.000 0.009 0.000 0.790 21 A HN 2.255 nan 8.150 nan 0.000 0.478 22 T N -4.295 110.299 114.554 0.068 0.000 3.040 22 T HA 0.625 4.974 4.350 -0.002 0.000 0.266 22 T C 0.713 175.569 174.700 0.260 0.000 1.005 22 T CA 0.409 62.575 62.100 0.108 0.000 0.906 22 T CB -0.034 68.840 68.868 0.011 0.000 1.082 22 T HN 0.460 nan 8.240 nan 0.000 0.531 45 I N 1.873 122.457 120.570 0.023 0.000 2.529 45 I HA 0.264 4.433 4.170 -0.002 0.000 0.284 45 I C 1.276 177.358 176.117 -0.059 0.000 1.082 45 I CA -0.158 61.102 61.300 -0.068 0.000 1.406 45 I CB 0.746 38.675 38.000 -0.119 0.000 1.405 45 I HN 0.373 nan 8.210 nan 0.000 0.548 46 A N 5.780 128.576 122.820 -0.040 0.000 2.409 46 A HA 0.550 4.869 4.320 -0.002 0.000 0.267 46 A C 0.528 178.185 177.584 0.121 0.000 1.127 46 A CA -0.094 51.965 52.037 0.036 0.000 0.795 46 A CB -0.012 19.028 19.000 0.067 0.000 1.061 46 A HN 0.885 nan 8.150 nan 0.000 0.502 47 T N -0.290 114.336 114.554 0.121 0.000 2.838 47 T HA 0.643 4.991 4.350 -0.002 0.000 0.292 47 T C -2.561 172.154 174.700 0.024 0.000 1.113 47 T CA -1.495 60.728 62.100 0.205 0.000 1.008 47 T CB 1.401 70.357 68.868 0.147 0.000 1.259 47 T HN 0.126 nan 8.240 nan 0.000 0.520 48 P HA 0.063 nan 4.420 nan 0.000 0.222 48 P C 1.357 178.545 177.300 -0.186 0.000 1.147 48 P CA 0.814 63.826 63.100 -0.147 0.000 0.790 48 P CB 0.022 31.602 31.700 -0.200 0.000 0.780 49 M N -1.850 117.596 119.600 -0.256 0.000 2.541 49 M HA 0.083 4.561 4.480 -0.002 0.000 0.252 49 M C 1.715 177.989 176.300 -0.044 0.000 1.125 49 M CA 0.823 56.032 55.300 -0.152 0.000 1.091 49 M CB -1.185 31.192 32.600 -0.372 0.000 1.420 49 M HN -0.141 nan 8.290 nan 0.000 0.486 50 S N 1.875 117.526 115.700 -0.081 0.000 2.407 50 S HA -0.190 4.279 4.470 -0.002 0.000 0.235 50 S C 1.734 176.168 174.600 -0.277 0.000 1.036 50 S CA 1.595 59.768 58.200 -0.046 0.000 1.013 50 S CB -0.328 62.918 63.200 0.077 0.000 0.820 50 S HN 0.606 nan 8.310 nan 0.000 0.476 51 K N 0.051 120.087 120.400 -0.607 0.000 2.280 51 K HA -0.114 4.204 4.320 -0.002 0.000 0.202 51 K C -0.403 175.846 176.600 -0.585 0.000 1.047 51 K CA 0.877 56.583 56.287 -0.968 0.000 0.942 51 K CB -0.326 31.651 32.500 -0.872 0.000 0.739 51 K HN 0.294 nan 8.250 nan 0.000 0.457 52 Y N 2.926 123.158 120.300 -0.114 0.000 2.425 52 Y HA 0.183 4.732 4.550 -0.002 0.000 0.347 52 Y C 1.092 176.993 175.900 0.002 0.000 0.976 52 Y CA -1.322 56.778 58.100 0.001 0.000 1.190 52 Y CB 1.136 39.684 38.460 0.147 0.000 1.136 52 Y HN 0.068 nan 8.280 nan 0.000 0.517 53 R N 0.009 120.579 120.500 0.115 0.000 2.371 53 R HA -0.143 4.195 4.340 -0.002 0.000 0.226 53 R C -0.367 175.928 176.300 -0.008 0.000 1.132 53 R CA 1.682 57.818 56.100 0.060 0.000 1.027 53 R CB -0.015 30.320 30.300 0.058 0.000 0.848 53 R HN 0.519 nan 8.270 nan 0.000 0.479 54 D N -0.747 119.606 120.400 -0.079 0.000 2.369 54 D HA 0.034 4.672 4.640 -0.002 0.000 0.211 54 D C -0.047 175.843 176.300 -0.683 0.000 1.077 54 D CA 0.415 54.185 54.000 -0.382 0.000 0.842 54 D CB 0.424 40.910 40.800 -0.524 0.000 0.947 54 D HN 0.340 nan 8.370 nan 0.000 0.509 55 Y N 0.411 120.787 120.300 0.126 0.000 2.791 55 Y HA 0.188 4.737 4.550 -0.002 0.000 0.263 55 Y C 0.873 176.866 175.900 0.155 0.000 1.089 55 Y CA -0.688 57.517 58.100 0.175 0.000 1.253 55 Y CB 0.524 39.132 38.460 0.246 0.000 1.360 55 Y HN -0.168 nan 8.280 nan 0.000 0.569 62 F N 3.038 123.073 119.950 0.143 0.000 2.693 62 F HA 0.707 5.233 4.527 -0.002 0.000 0.303 62 F C 1.240 176.995 175.800 -0.075 0.000 1.143 62 F CA -0.209 57.694 58.000 -0.161 0.000 1.389 62 F CB -0.576 38.305 39.000 -0.198 0.000 1.060 62 F HN 0.985 nan 8.300 nan 0.000 0.535 63 G N 1.996 110.665 108.800 -0.218 0.000 2.368 63 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.290 63 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.290 63 G C 0.383 175.201 174.900 -0.136 0.000 1.098 63 G CA 0.368 45.391 45.100 -0.127 0.000 1.073 63 G HN 0.570 nan 8.290 nan 0.000 0.511 64 I N -0.677 119.661 120.570 -0.387 0.000 3.251 64 I HA 0.150 4.319 4.170 -0.002 0.000 0.277 64 I C 1.256 177.359 176.117 -0.024 0.000 1.268 64 I CA 0.557 61.744 61.300 -0.188 0.000 1.449 64 I CB 0.009 37.764 38.000 -0.408 0.000 1.083 64 I HN 0.353 nan 8.210 nan 0.000 0.464 65 N N -0.356 118.317 118.700 -0.046 0.000 2.282 65 N HA 0.101 4.840 4.740 -0.002 0.000 0.240 65 N C 1.674 177.206 175.510 0.037 0.000 1.182 65 N CA 0.730 53.790 53.050 0.016 0.000 0.874 65 N CB 0.835 39.319 38.487 -0.005 0.000 1.126 65 N HN 0.337 nan 8.380 nan 0.000 0.516 66 V N -1.598 118.338 119.914 0.037 0.000 2.548 66 V HA -0.066 4.052 4.120 -0.002 0.000 0.249 66 V C 1.980 178.095 176.094 0.035 0.000 1.055 66 V CA 1.046 63.366 62.300 0.032 0.000 1.065 66 V CB -0.605 31.235 31.823 0.027 0.000 0.681 66 V HN 0.114 nan 8.190 nan 0.000 0.462 67 L N 1.138 122.396 121.223 0.058 0.000 2.044 67 L HA 0.388 4.727 4.340 -0.002 0.000 0.205 67 L C 1.679 178.583 176.870 0.058 0.000 1.075 67 L CA 1.157 56.022 54.840 0.042 0.000 0.747 67 L CB -1.320 40.776 42.059 0.060 0.000 0.903 67 L HN 0.705 nan 8.230 nan 0.000 0.435 68 G N -0.254 108.610 108.800 0.107 0.000 2.725 68 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.220 68 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.220 68 G C -0.312 174.690 174.900 0.169 0.000 1.357 68 G CA -0.418 44.776 45.100 0.157 0.000 0.866 68 G HN 0.091 nan 8.290 nan 0.000 0.548 69 T N 0.587 115.268 114.554 0.211 0.000 2.829 69 T HA 0.542 4.891 4.350 -0.002 0.000 0.282 69 T C 0.105 174.934 174.700 0.216 0.000 0.990 69 T CA -0.025 62.191 62.100 0.192 0.000 1.028 69 T CB 1.563 70.545 68.868 0.190 0.000 0.951 69 T HN 1.125 nan 8.240 nan 0.000 0.460 70 L N 4.619 125.934 121.223 0.153 0.000 2.295 70 L HA 0.806 5.145 4.340 -0.002 0.000 0.285 70 L C -0.699 176.266 176.870 0.159 0.000 1.035 70 L CA -0.631 54.311 54.840 0.169 0.000 0.806 70 L CB 1.370 43.485 42.059 0.092 0.000 1.214 70 L HN 0.450 nan 8.230 nan 0.000 0.426 71 V N 6.536 126.601 119.914 0.251 0.000 2.483 71 V HA 0.666 4.784 4.120 -0.002 0.000 0.297 71 V C -1.230 175.090 176.094 0.376 0.000 1.027 71 V CA -0.351 62.129 62.300 0.300 0.000 0.855 71 V CB 1.967 33.987 31.823 0.329 0.000 0.995 71 V HN 0.614 nan 8.190 nan 0.000 0.424 72 V N 6.366 126.458 119.914 0.297 0.000 2.459 72 V HA 0.575 4.694 4.120 -0.002 0.000 0.295 72 V C -0.138 176.171 176.094 0.360 0.000 1.029 72 V CA -0.469 61.987 62.300 0.261 0.000 0.874 72 V CB 1.709 33.612 31.823 0.134 0.000 0.985 72 V HN 0.982 nan 8.190 nan 0.000 0.438 73 E N 3.501 123.931 120.200 0.384 0.000 2.199 73 E HA 0.604 4.953 4.350 -0.002 0.000 0.265 73 E C -1.740 175.015 176.600 0.257 0.000 0.882 73 E CA -0.502 56.138 56.400 0.399 0.000 0.759 73 E CB 2.161 32.184 29.700 0.538 0.000 1.148 73 E HN 0.477 nan 8.360 nan 0.000 0.412 74 V N 4.437 124.485 119.914 0.224 0.000 2.370 74 V HA 0.274 4.393 4.120 -0.002 0.000 0.283 74 V C -0.140 176.043 176.094 0.149 0.000 1.023 74 V CA -0.614 61.781 62.300 0.157 0.000 0.857 74 V CB 1.364 33.264 31.823 0.127 0.000 0.985 74 V HN 0.700 nan 8.190 nan 0.000 0.443 75 E N 3.940 124.214 120.200 0.123 0.000 2.166 75 E HA 0.716 5.064 4.350 -0.002 0.000 0.275 75 E C -0.219 176.428 176.600 0.079 0.000 0.941 75 E CA -0.553 55.910 56.400 0.105 0.000 0.784 75 E CB 1.738 31.498 29.700 0.099 0.000 1.115 75 E HN 0.818 nan 8.360 nan 0.000 0.399 76 A N 3.244 126.108 122.820 0.073 0.000 2.257 76 A HA 0.147 4.466 4.320 -0.002 0.000 0.289 76 A C 0.849 178.461 177.584 0.046 0.000 1.095 76 A CA -0.084 51.988 52.037 0.057 0.000 0.836 76 A CB 0.475 19.512 19.000 0.061 0.000 1.111 76 A HN 0.932 nan 8.150 nan 0.000 0.497 77 E N -0.440 119.782 120.200 0.037 0.000 2.409 77 E HA -0.201 4.147 4.350 -0.002 0.000 0.198 77 E C 0.696 177.313 176.600 0.028 0.000 1.024 77 E CA 1.403 57.820 56.400 0.029 0.000 0.861 77 E CB -0.540 29.173 29.700 0.022 0.000 0.788 77 E HN 0.828 nan 8.360 nan 0.000 0.521 78 N N -0.740 117.980 118.700 0.032 0.000 2.230 78 N HA 0.170 4.909 4.740 -0.002 0.000 0.202 78 N C 1.236 176.766 175.510 0.032 0.000 1.119 78 N CA 0.112 53.179 53.050 0.029 0.000 0.851 78 N CB 0.896 39.401 38.487 0.030 0.000 0.990 78 N HN 0.207 nan 8.380 nan 0.000 0.497 79 G N 0.297 109.119 108.800 0.038 0.000 2.241 79 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.244 79 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.244 79 G C -0.044 174.886 174.900 0.050 0.000 0.998 79 G CA -0.128 44.996 45.100 0.040 0.000 0.621 79 G HN 0.444 nan 8.290 nan 0.000 0.519 80 Q N 1.235 121.067 119.800 0.053 0.000 2.421 80 Q HA 0.499 4.837 4.340 -0.002 0.000 0.255 80 Q C 0.617 176.669 176.000 0.087 0.000 1.013 80 Q CA 1.084 56.926 55.803 0.065 0.000 0.895 80 Q CB 0.798 29.572 28.738 0.061 0.000 1.271 80 Q HN 0.643 nan 8.270 nan 0.000 0.460 81 T N -2.102 112.518 114.554 0.108 0.000 2.896 81 T HA 0.794 5.142 4.350 -0.002 0.000 0.297 81 T C -0.431 174.390 174.700 0.202 0.000 1.108 81 T CA -0.706 61.482 62.100 0.147 0.000 1.004 81 T CB 2.014 70.968 68.868 0.144 0.000 1.159 81 T HN 0.641 nan 8.240 nan 0.000 0.499 82 G N 0.726 109.675 108.800 0.249 0.000 2.612 82 G HA2 0.781 4.739 3.960 -0.002 0.000 0.298 82 G HA3 0.781 4.739 3.960 -0.002 0.000 0.298 82 G C -1.409 173.740 174.900 0.414 0.000 1.336 82 G CA -1.113 44.174 45.100 0.312 0.000 0.953 82 G HN 1.153 nan 8.290 nan 0.000 0.482 83 F N -0.533 119.533 119.950 0.193 0.000 2.745 83 F HA 0.926 5.452 4.527 -0.002 0.000 0.316 83 F C -0.479 175.422 175.800 0.167 0.000 1.155 83 F CA -1.071 57.031 58.000 0.170 0.000 0.937 83 F CB 1.537 40.626 39.000 0.148 0.000 1.361 83 F HN 1.065 nan 8.300 nan 0.000 0.472 84 A N 0.743 123.505 122.820 -0.098 0.000 2.601 84 A HA 0.791 5.109 4.320 -0.002 0.000 0.291 84 A C -1.589 175.858 177.584 -0.228 0.000 1.075 84 A CA -0.236 51.545 52.037 -0.426 0.000 0.671 84 A CB 1.294 19.986 19.000 -0.514 0.000 1.277 84 A HN 2.135 nan 8.150 nan 0.000 0.417 85 V N -1.991 117.631 119.914 -0.486 0.000 3.040 85 V HA 1.024 5.142 4.120 -0.002 0.000 0.312 85 V C -0.274 175.600 176.094 -0.366 0.000 1.115 85 V CA 0.101 62.226 62.300 -0.292 0.000 0.998 85 V CB 1.320 32.993 31.823 -0.249 0.000 1.042 85 V HN 1.973 nan 8.190 nan 0.000 0.433 86 S N 0.597 116.211 115.700 -0.144 0.000 2.694 86 S HA 0.609 5.077 4.470 -0.002 0.000 0.273 86 S C -0.779 173.824 174.600 0.004 0.000 1.180 86 S CA -0.059 58.096 58.200 -0.075 0.000 0.864 86 S CB 1.814 64.909 63.200 -0.175 0.000 1.198 86 S HN 1.123 nan 8.310 nan 0.000 0.499 87 T N 1.960 116.480 114.554 -0.057 0.000 2.762 87 T HA 0.715 5.063 4.350 -0.002 0.000 0.303 87 T C 0.514 175.110 174.700 -0.172 0.000 0.977 87 T CA 0.350 62.428 62.100 -0.035 0.000 0.961 87 T CB 0.834 69.752 68.868 0.083 0.000 0.944 87 T HN 0.944 nan 8.240 nan 0.000 0.481 88 A N 2.518 125.304 122.820 -0.056 0.000 1.781 88 A HA 0.657 4.975 4.320 -0.002 0.000 0.180 88 A C 1.227 178.808 177.584 -0.004 0.000 1.996 88 A CA 0.643 52.642 52.037 -0.062 0.000 1.576 88 A CB -0.553 18.404 19.000 -0.072 0.000 1.609 88 A HN 1.481 nan 8.150 nan 0.000 0.304 89 G N 0.296 109.129 108.800 0.055 0.000 2.547 89 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.271 89 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.271 89 G C 0.749 175.635 174.900 -0.022 0.000 1.209 89 G CA 1.179 46.317 45.100 0.062 0.000 0.959 89 G HN 0.854 nan 8.290 nan 0.000 0.563 90 E N -0.334 119.630 120.200 -0.393 0.000 2.058 90 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 90 E C 2.865 179.492 176.600 0.044 0.000 0.997 90 E CA 1.862 58.019 56.400 -0.404 0.000 0.801 90 E CB -0.203 29.030 29.700 -0.778 0.000 0.746 90 E HN 0.550 nan 8.360 nan 0.000 0.450 91 M N -0.256 119.342 119.600 -0.002 0.000 2.149 91 M HA -0.119 4.359 4.480 -0.002 0.000 0.261 91 M C 2.354 178.723 176.300 0.115 0.000 1.064 91 M CA 1.513 56.845 55.300 0.053 0.000 1.102 91 M CB -0.359 32.215 32.600 -0.043 0.000 1.369 91 M HN 0.267 nan 8.290 nan 0.000 0.408 92 G N -0.415 108.433 108.800 0.080 0.000 2.422 92 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.218 92 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.218 92 G C 1.469 176.452 174.900 0.138 0.000 1.146 92 G CA 0.987 46.139 45.100 0.086 0.000 0.769 92 G HN 0.487 nan 8.290 nan 0.000 0.547 93 C N -0.275 119.146 119.300 0.202 0.000 2.422 93 C HA 0.049 4.508 4.460 -0.002 0.000 0.279 93 C C 2.377 177.506 174.990 0.231 0.000 1.305 93 C CA 0.513 59.676 59.018 0.243 0.000 1.757 93 C CB -1.257 26.687 27.740 0.341 0.000 1.962 93 C HN 0.478 nan 8.230 nan 0.000 0.499 94 F N 1.718 121.693 119.950 0.042 0.000 2.075 94 F HA -0.124 4.402 4.527 -0.002 0.000 0.297 94 F C 2.198 177.876 175.800 -0.203 0.000 1.113 94 F CA 1.741 59.495 58.000 -0.411 0.000 1.218 94 F CB -0.303 38.436 39.000 -0.435 0.000 0.984 94 F HN 0.117 nan 8.300 nan 0.000 0.472 95 I N -0.431 120.311 120.570 0.286 0.000 2.163 95 I HA -0.329 3.840 4.170 -0.002 0.000 0.243 95 I C 2.220 178.390 176.117 0.089 0.000 1.085 95 I CA 1.333 62.781 61.300 0.248 0.000 1.347 95 I CB -0.694 37.438 38.000 0.220 0.000 1.044 95 I HN 0.053 nan 8.210 nan 0.000 0.408 96 V N 0.488 120.421 119.914 0.030 0.000 2.270 96 V HA -0.214 3.904 4.120 -0.002 0.000 0.245 96 V C 2.426 178.431 176.094 -0.147 0.000 1.043 96 V CA 1.764 64.044 62.300 -0.033 0.000 1.014 96 V CB -0.617 31.198 31.823 -0.013 0.000 0.645 96 V HN 0.394 nan 8.190 nan 0.000 0.447 97 E N 0.133 120.227 120.200 -0.177 0.000 2.208 97 E HA -0.116 4.232 4.350 -0.002 0.000 0.193 97 E C 1.788 178.167 176.600 -0.369 0.000 0.988 97 E CA 0.713 56.949 56.400 -0.275 0.000 0.828 97 E CB -0.053 29.591 29.700 -0.093 0.000 0.763 97 E HN 0.489 nan 8.360 nan 0.000 0.478 98 K N -0.934 119.216 120.400 -0.417 0.000 2.358 98 K HA 0.146 4.464 4.320 -0.002 0.000 0.200 98 K C 1.165 177.657 176.600 -0.180 0.000 1.030 98 K CA 0.238 56.261 56.287 -0.441 0.000 1.097 98 K CB 0.798 32.736 32.500 -0.937 0.000 0.862 98 K HN 0.325 nan 8.250 nan 0.000 0.534 99 H N -0.769 118.189 119.070 -0.187 0.000 1.837 99 H HA 0.239 4.793 4.556 -0.003 0.000 0.168 99 H C 1.480 176.789 175.328 -0.032 0.000 0.966 99 H CA -0.040 55.982 56.048 -0.045 0.000 1.037 99 H CB 0.415 30.260 29.762 0.139 0.000 1.008 99 H HN -0.140 nan 8.280 nan 0.000 0.340 100 L N 2.050 123.299 121.223 0.042 0.000 2.191 100 L HA -0.160 4.179 4.340 -0.002 0.000 0.212 100 L C 2.044 178.901 176.870 -0.021 0.000 1.103 100 L CA 1.624 56.501 54.840 0.061 0.000 0.769 100 L CB -0.711 41.363 42.059 0.026 0.000 0.908 100 L HN 0.512 nan 8.230 nan 0.000 0.438 101 N N 1.532 120.137 118.700 -0.158 0.000 2.205 101 N HA -0.284 4.455 4.740 -0.002 0.000 0.186 101 N C 1.855 177.239 175.510 -0.210 0.000 1.015 101 N CA 1.567 54.481 53.050 -0.227 0.000 0.862 101 N CB -0.492 37.681 38.487 -0.522 0.000 0.986 101 N HN 0.422 nan 8.380 nan 0.000 0.429 102 R N -0.823 119.472 120.500 -0.340 0.000 2.237 102 R HA -0.042 4.297 4.340 -0.002 0.000 0.219 102 R C 0.565 176.591 176.300 -0.457 0.000 1.080 102 R CA 1.103 56.943 56.100 -0.432 0.000 0.995 102 R CB -0.499 29.449 30.300 -0.586 0.000 0.875 102 R HN 0.295 nan 8.270 nan 0.000 0.462 103 F N 0.241 120.170 119.950 -0.035 0.000 2.746 103 F HA 0.336 4.862 4.527 -0.001 0.000 0.297 103 F C 1.767 177.542 175.800 -0.041 0.000 1.113 103 F CA -0.281 57.695 58.000 -0.039 0.000 1.367 103 F CB 0.142 39.106 39.000 -0.061 0.000 1.111 103 F HN -0.107 nan 8.300 nan 0.000 0.590 104 I N -0.553 120.066 120.570 0.082 0.000 2.512 104 I HA -0.018 4.151 4.170 -0.002 0.000 0.247 104 I C 0.618 176.748 176.117 0.021 0.000 1.094 104 I CA 0.327 61.654 61.300 0.046 0.000 1.427 104 I CB -0.244 37.775 38.000 0.031 0.000 1.149 104 I HN -0.121 nan 8.210 nan 0.000 0.438 105 E N 1.327 121.532 120.200 0.009 0.000 2.384 105 E HA 0.219 4.568 4.350 -0.002 0.000 0.266 105 E C 0.861 177.466 176.600 0.009 0.000 1.012 105 E CA 0.688 57.099 56.400 0.018 0.000 0.901 105 E CB 0.451 30.172 29.700 0.035 0.000 0.967 105 E HN 0.489 nan 8.360 nan 0.000 0.435 106 G N 2.296 111.103 108.800 0.011 0.000 2.217 106 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.246 106 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.246 106 G C 0.283 175.184 174.900 0.001 0.000 0.990 106 G CA -0.092 45.011 45.100 0.005 0.000 0.627 106 G HN 0.339 nan 8.290 nan 0.000 0.522 107 K N 0.165 120.564 120.400 -0.002 0.000 2.107 107 K HA 0.499 4.818 4.320 -0.002 0.000 0.251 107 K C 0.821 177.403 176.600 -0.030 0.000 1.012 107 K CA -0.282 55.995 56.287 -0.017 0.000 0.920 107 K CB 1.081 33.568 32.500 -0.022 0.000 1.033 107 K HN 0.354 nan 8.250 nan 0.000 0.478 108 C N 1.202 120.470 119.300 -0.053 0.000 2.604 108 C HA 0.096 4.555 4.460 -0.002 0.000 0.396 108 C C 2.329 177.256 174.990 -0.106 0.000 1.282 108 C CA -0.504 58.477 59.018 -0.062 0.000 2.292 108 C CB -0.184 27.512 27.740 -0.073 0.000 2.633 108 C HN 0.619 nan 8.230 nan 0.000 0.620 109 V N 2.916 122.783 119.914 -0.078 0.000 2.913 109 V HA -0.016 4.103 4.120 -0.002 0.000 0.260 109 V C 1.722 177.580 176.094 -0.394 0.000 1.098 109 V CA 2.224 64.465 62.300 -0.099 0.000 1.121 109 V CB -1.184 30.682 31.823 0.072 0.000 0.714 109 V HN 1.006 nan 8.190 nan 0.000 0.487 110 S N -1.070 114.331 115.700 -0.498 0.000 2.575 110 S HA 0.091 4.559 4.470 -0.002 0.000 0.215 110 S C 0.826 175.052 174.600 -0.625 0.000 0.966 110 S CA 0.196 57.813 58.200 -0.972 0.000 0.911 110 S CB -0.342 62.488 63.200 -0.617 0.000 0.780 110 S HN 0.567 nan 8.310 nan 0.000 0.514 111 D N 1.967 122.137 120.400 -0.384 0.000 2.663 111 D HA 0.282 4.921 4.640 -0.002 0.000 0.243 111 D C 1.205 177.344 176.300 -0.269 0.000 1.218 111 D CA -0.034 53.813 54.000 -0.255 0.000 0.846 111 D CB -0.170 40.543 40.800 -0.144 0.000 1.014 111 D HN 0.467 nan 8.370 nan 0.000 0.476 112 I N 0.214 120.523 120.570 -0.434 0.000 2.127 112 I HA -0.303 3.865 4.170 -0.002 0.000 0.241 112 I C 2.315 178.319 176.117 -0.190 0.000 1.075 112 I CA 1.164 62.210 61.300 -0.424 0.000 1.334 112 I CB -0.085 37.387 38.000 -0.879 0.000 1.040 112 I HN -0.039 nan 8.210 nan 0.000 0.405 113 K N 0.308 120.624 120.400 -0.140 0.000 2.097 113 K HA -0.195 4.123 4.320 -0.002 0.000 0.206 113 K C 2.078 178.694 176.600 0.027 0.000 1.049 113 K CA 1.186 57.478 56.287 0.008 0.000 0.933 113 K CB -0.259 32.252 32.500 0.019 0.000 0.717 113 K HN 0.139 nan 8.250 nan 0.000 0.442 114 L N 1.631 122.835 121.223 -0.033 0.000 1.994 114 L HA -0.150 4.188 4.340 -0.002 0.000 0.208 114 L C 1.918 178.772 176.870 -0.026 0.000 1.071 114 L CA 1.602 56.425 54.840 -0.030 0.000 0.745 114 L CB -0.370 41.663 42.059 -0.044 0.000 0.892 114 L HN 0.117 nan 8.230 nan 0.000 0.431 115 I N -0.767 119.789 120.570 -0.023 0.000 2.208 115 I HA -0.374 3.794 4.170 -0.002 0.000 0.245 115 I C 2.629 178.741 176.117 -0.009 0.000 1.097 115 I CA 1.753 63.050 61.300 -0.006 0.000 1.363 115 I CB -0.732 37.269 38.000 0.002 0.000 1.051 115 I HN 0.504 nan 8.210 nan 0.000 0.413 116 H N 0.616 119.647 119.070 -0.066 0.000 2.319 116 H HA -0.251 4.303 4.556 -0.003 0.000 0.299 116 H C 1.821 177.100 175.328 -0.082 0.000 1.092 116 H CA 2.401 58.420 56.048 -0.048 0.000 1.302 116 H CB 0.071 29.837 29.762 0.007 0.000 1.373 116 H HN 0.348 nan 8.280 nan 0.000 0.497 117 D N -0.219 120.121 120.400 -0.101 0.000 2.117 117 D HA -0.123 4.515 4.640 -0.002 0.000 0.198 117 D C 2.384 178.536 176.300 -0.245 0.000 0.982 117 D CA 1.040 54.937 54.000 -0.171 0.000 0.828 117 D CB 0.091 40.847 40.800 -0.072 0.000 0.967 117 D HN 0.466 nan 8.370 nan 0.000 0.464 118 Q N -0.611 119.033 119.800 -0.260 0.000 2.124 118 Q HA -0.142 4.196 4.340 -0.002 0.000 0.202 118 Q C 2.298 177.881 176.000 -0.695 0.000 0.977 118 Q CA 1.024 56.555 55.803 -0.452 0.000 0.850 118 Q CB -0.102 28.383 28.738 -0.422 0.000 0.901 118 Q HN 0.451 nan 8.270 nan 0.000 0.429 119 M N 0.227 119.516 119.600 -0.519 0.000 2.099 119 M HA -0.164 4.315 4.480 -0.002 0.000 0.262 119 M C 2.197 178.250 176.300 -0.411 0.000 1.067 119 M CA 1.375 56.393 55.300 -0.470 0.000 1.124 119 M CB -0.311 32.132 32.600 -0.263 0.000 1.353 119 M HN 0.222 nan 8.290 nan 0.000 0.410 120 L N -0.029 120.965 121.223 -0.382 0.000 2.012 120 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 120 L C 1.852 178.570 176.870 -0.255 0.000 1.073 120 L CA 1.630 56.281 54.840 -0.316 0.000 0.748 120 L CB -0.834 41.033 42.059 -0.320 0.000 0.891 120 L HN 0.394 nan 8.230 nan 0.000 0.431 121 N N -0.393 118.159 118.700 -0.247 0.000 2.270 121 N HA -0.066 4.672 4.740 -0.002 0.000 0.181 121 N C 1.786 177.214 175.510 -0.137 0.000 1.016 121 N CA 0.919 53.867 53.050 -0.169 0.000 0.870 121 N CB -0.091 38.308 38.487 -0.147 0.000 0.979 121 N HN 0.279 nan 8.380 nan 0.000 0.431 122 A N 0.092 122.763 122.820 -0.248 0.000 2.066 122 A HA -0.048 4.271 4.320 -0.002 0.000 0.218 122 A C 1.946 179.592 177.584 0.104 0.000 1.157 122 A CA 1.507 53.495 52.037 -0.081 0.000 0.670 122 A CB -0.489 18.286 19.000 -0.375 0.000 0.804 122 A HN 0.402 nan 8.150 nan 0.000 0.453 123 T N -3.761 110.678 114.554 -0.191 0.000 3.085 123 T HA 0.207 4.555 4.350 -0.002 0.000 0.264 123 T C 1.350 175.709 174.700 -0.569 0.000 1.019 123 T CA 0.343 62.113 62.100 -0.550 0.000 0.910 123 T CB -0.095 68.318 68.868 -0.759 0.000 1.059 123 T HN 0.048 nan 8.240 nan 0.000 0.542 124 L N 2.188 123.279 121.223 -0.219 0.000 2.043 124 L HA -0.076 4.262 4.340 -0.002 0.000 0.212 124 L C 2.235 179.056 176.870 -0.081 0.000 1.075 124 L CA 1.996 56.756 54.840 -0.133 0.000 0.752 124 L CB -1.108 40.930 42.059 -0.035 0.000 0.891 124 L HN 0.644 nan 8.230 nan 0.000 0.432 125 Y N -1.309 118.964 120.300 -0.044 0.000 2.483 125 Y HA -0.186 4.362 4.550 -0.003 0.000 0.291 125 Y C 1.574 177.545 175.900 0.118 0.000 1.143 125 Y CA 1.254 59.382 58.100 0.046 0.000 1.289 125 Y CB -1.173 37.347 38.460 0.100 0.000 0.983 125 Y HN 0.466 nan 8.280 nan 0.000 0.556 126 Y N -1.358 118.633 120.300 -0.515 0.000 2.666 126 Y HA 0.388 4.937 4.550 -0.002 0.000 0.260 126 Y C 1.700 177.467 175.900 -0.223 0.000 1.089 126 Y CA -0.445 57.425 58.100 -0.384 0.000 1.246 126 Y CB -0.646 37.463 38.460 -0.585 0.000 1.353 126 Y HN 0.080 nan 8.280 nan 0.000 0.558 127 S N 0.206 115.646 115.700 -0.432 0.000 2.436 127 S HA 0.202 4.670 4.470 -0.002 0.000 0.228 127 S C 1.944 176.481 174.600 -0.105 0.000 1.014 127 S CA 0.768 58.797 58.200 -0.285 0.000 0.950 127 S CB -0.885 62.115 63.200 -0.333 0.000 0.784 127 S HN 1.283 nan 8.310 nan 0.000 0.504 128 G N 1.633 110.389 108.800 -0.074 0.000 2.168 128 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.257 128 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.257 128 G C 0.491 175.380 174.900 -0.018 0.000 0.997 128 G CA 0.846 45.930 45.100 -0.027 0.000 0.708 128 G HN 1.999 nan 8.290 nan 0.000 0.520 129 S N -3.736 111.944 115.700 -0.033 0.000 3.533 129 S HA 0.291 4.759 4.470 -0.002 0.000 0.347 129 S C 1.704 176.322 174.600 0.031 0.000 1.101 129 S CA 1.622 59.820 58.200 -0.003 0.000 1.009 129 S CB -1.566 61.644 63.200 0.017 0.000 0.916 129 S HN 2.981 nan 8.310 nan 0.000 0.496 130 G N -1.250 107.566 108.800 0.026 0.000 2.343 130 G HA2 0.655 4.614 3.960 -0.002 0.000 0.289 130 G HA3 0.655 4.614 3.960 -0.002 0.000 0.289 130 G C 0.345 175.289 174.900 0.073 0.000 1.295 130 G CA 0.861 46.008 45.100 0.078 0.000 0.869 130 G HN 2.381 nan 8.290 nan 0.000 0.522 131 G N -1.074 107.822 108.800 0.160 0.000 2.601 131 G HA2 0.097 4.056 3.960 -0.002 0.000 0.261 131 G HA3 0.097 4.056 3.960 -0.002 0.000 0.261 131 G C 1.266 176.152 174.900 -0.024 0.000 1.289 131 G CA 0.727 45.916 45.100 0.147 0.000 0.920 131 G HN 2.225 nan 8.290 nan 0.000 0.571 132 L N 0.122 121.319 121.223 -0.044 0.000 2.040 132 L HA -0.202 4.137 4.340 -0.002 0.000 0.228 132 L C 3.117 179.933 176.870 -0.091 0.000 1.092 132 L CA 3.466 58.246 54.840 -0.099 0.000 0.805 132 L CB -1.012 41.025 42.059 -0.037 0.000 0.905 132 L HN 0.918 nan 8.230 nan 0.000 0.443 133 V N -1.026 118.866 119.914 -0.037 0.000 2.490 133 V HA -0.290 3.829 4.120 -0.002 0.000 0.250 133 V C 2.435 178.484 176.094 -0.074 0.000 1.061 133 V CA 1.943 64.225 62.300 -0.031 0.000 1.064 133 V CB -0.600 31.199 31.823 -0.039 0.000 0.670 133 V HN 0.582 nan 8.190 nan 0.000 0.461 134 M N 0.726 120.284 119.600 -0.071 0.000 2.288 134 M HA -0.005 4.473 4.480 -0.002 0.000 0.266 134 M C 1.758 178.009 176.300 -0.082 0.000 1.072 134 M CA 1.425 56.696 55.300 -0.048 0.000 1.132 134 M CB -0.774 31.839 32.600 0.022 0.000 1.386 134 M HN 0.295 nan 8.290 nan 0.000 0.432 135 N N -0.691 117.889 118.700 -0.200 0.000 2.166 135 N HA -0.105 4.634 4.740 -0.002 0.000 0.186 135 N C 1.529 176.913 175.510 -0.210 0.000 1.019 135 N CA 1.936 54.770 53.050 -0.359 0.000 0.856 135 N CB -0.795 37.281 38.487 -0.686 0.000 0.993 135 N HN 0.393 nan 8.380 nan 0.000 0.426 136 T N 1.386 115.857 114.554 -0.139 0.000 2.737 136 T HA 0.083 4.431 4.350 -0.002 0.000 0.265 136 T C 2.058 176.733 174.700 -0.042 0.000 1.038 136 T CA 0.542 62.600 62.100 -0.070 0.000 1.144 136 T CB -0.154 68.699 68.868 -0.026 0.000 0.866 136 T HN 0.158 nan 8.240 nan 0.000 0.434 137 I N 1.241 121.786 120.570 -0.041 0.000 2.286 137 I HA -0.185 3.984 4.170 -0.002 0.000 0.248 137 I C 2.671 178.813 176.117 0.041 0.000 1.115 137 I CA 0.904 62.197 61.300 -0.012 0.000 1.392 137 I CB -0.388 37.584 38.000 -0.045 0.000 1.065 137 I HN 0.199 nan 8.210 nan 0.000 0.418 138 S N 0.006 115.717 115.700 0.019 0.000 2.353 138 S HA -0.258 4.210 4.470 -0.002 0.000 0.222 138 S C 2.207 176.792 174.600 -0.024 0.000 1.035 138 S CA 1.571 59.787 58.200 0.027 0.000 1.025 138 S CB -0.688 62.506 63.200 -0.009 0.000 0.902 138 S HN 0.590 nan 8.310 nan 0.000 0.440 139 C N 1.626 120.878 119.300 -0.080 0.000 2.401 139 C HA -0.079 4.379 4.460 -0.002 0.000 0.276 139 C C 2.632 177.597 174.990 -0.042 0.000 1.233 139 C CA 1.012 59.959 59.018 -0.119 0.000 1.753 139 C CB -1.377 26.302 27.740 -0.100 0.000 2.029 139 C HN 0.413 nan 8.230 nan 0.000 0.478 140 V N 0.773 120.694 119.914 0.012 0.000 2.287 140 V HA -0.225 3.894 4.120 -0.002 0.000 0.248 140 V C 2.196 178.342 176.094 0.087 0.000 1.053 140 V CA 2.674 65.004 62.300 0.051 0.000 1.027 140 V CB -0.956 30.897 31.823 0.049 0.000 0.646 140 V HN 0.623 nan 8.190 nan 0.000 0.447 141 D N -0.020 120.452 120.400 0.120 0.000 2.116 141 D HA -0.202 4.436 4.640 -0.002 0.000 0.193 141 D C 2.028 178.508 176.300 0.300 0.000 0.998 141 D CA 1.656 55.770 54.000 0.190 0.000 0.836 141 D CB -0.194 40.721 40.800 0.193 0.000 0.951 141 D HN 0.390 nan 8.370 nan 0.000 0.449 142 L N -0.049 121.293 121.223 0.199 0.000 2.046 142 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 142 L C 2.624 179.683 176.870 0.314 0.000 1.077 142 L CA 1.148 56.129 54.840 0.235 0.000 0.747 142 L CB -0.555 41.363 42.059 -0.235 0.000 0.896 142 L HN 0.106 nan 8.230 nan 0.000 0.432 143 A N -0.016 122.891 122.820 0.146 0.000 1.972 143 A HA -0.129 4.189 4.320 -0.002 0.000 0.219 143 A C 2.248 179.955 177.584 0.204 0.000 1.169 143 A CA 1.293 53.432 52.037 0.170 0.000 0.635 143 A CB -0.568 18.517 19.000 0.142 0.000 0.810 143 A HN 0.364 nan 8.150 nan 0.000 0.446 144 L N -2.884 118.434 121.223 0.159 0.000 2.072 144 L HA -0.170 4.168 4.340 -0.002 0.000 0.205 144 L C 2.554 179.463 176.870 0.065 0.000 1.079 144 L CA 1.129 56.002 54.840 0.054 0.000 0.752 144 L CB -0.507 41.510 42.059 -0.070 0.000 0.906 144 L HN 0.579 nan 8.230 nan 0.000 0.436 145 W N 0.684 122.082 121.300 0.163 0.000 2.363 145 W HA -0.212 4.446 4.660 -0.003 0.000 0.296 145 W C 2.379 178.933 176.519 0.058 0.000 1.212 145 W CA 1.361 58.793 57.345 0.145 0.000 1.260 145 W CB -0.249 29.305 29.460 0.157 0.000 1.131 145 W HN 0.213 nan 8.180 nan 0.000 0.530 146 D N 0.058 120.684 120.400 0.377 0.000 2.097 146 D HA -0.212 4.427 4.640 -0.002 0.000 0.195 146 D C 2.047 178.443 176.300 0.161 0.000 0.989 146 D CA 1.465 55.600 54.000 0.225 0.000 0.827 146 D CB -0.388 40.628 40.800 0.359 0.000 0.966 146 D HN -0.019 nan 8.370 nan 0.000 0.456 147 L N -0.292 121.046 121.223 0.192 0.000 1.989 147 L HA -0.088 4.250 4.340 -0.002 0.000 0.211 147 L C 2.073 179.043 176.870 0.167 0.000 1.071 147 L CA 1.699 56.638 54.840 0.164 0.000 0.749 147 L CB -1.209 40.939 42.059 0.149 0.000 0.890 147 L HN 0.104 nan 8.230 nan 0.000 0.431 148 F N 0.741 120.678 119.950 -0.023 0.000 2.095 148 F HA -0.084 4.441 4.527 -0.002 0.000 0.298 148 F C 2.242 178.026 175.800 -0.027 0.000 1.104 148 F CA 1.655 59.620 58.000 -0.059 0.000 1.232 148 F CB -1.179 37.723 39.000 -0.162 0.000 0.987 148 F HN 0.165 nan 8.300 nan 0.000 0.475 149 G N -0.142 108.630 108.800 -0.048 0.000 2.418 149 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 149 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 149 G C 1.784 176.598 174.900 -0.143 0.000 1.158 149 G CA 0.818 45.806 45.100 -0.187 0.000 0.771 149 G HN 0.373 nan 8.290 nan 0.000 0.545 150 K N -0.200 120.171 120.400 -0.048 0.000 2.217 150 K HA 0.093 4.412 4.320 -0.002 0.000 0.202 150 K C 2.461 179.049 176.600 -0.019 0.000 1.051 150 K CA 0.459 56.738 56.287 -0.013 0.000 0.952 150 K CB 0.014 32.544 32.500 0.050 0.000 0.736 150 K HN 0.219 nan 8.250 nan 0.000 0.453 151 V N 0.520 120.421 119.914 -0.022 0.000 2.407 151 V HA -0.169 3.949 4.120 -0.002 0.000 0.245 151 V C 2.065 178.114 176.094 -0.075 0.000 1.041 151 V CA 1.300 63.593 62.300 -0.012 0.000 1.040 151 V CB 0.028 31.883 31.823 0.052 0.000 0.671 151 V HN 0.049 nan 8.190 nan 0.000 0.455 152 V N 0.191 119.991 119.914 -0.190 0.000 2.548 152 V HA 0.147 4.265 4.120 -0.002 0.000 0.249 152 V C 1.805 177.807 176.094 -0.153 0.000 1.055 152 V CA 1.629 63.792 62.300 -0.229 0.000 1.065 152 V CB -0.613 30.942 31.823 -0.448 0.000 0.681 152 V HN 0.773 nan 8.190 nan 0.000 0.462 153 G N -0.133 108.586 108.800 -0.135 0.000 2.131 153 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.201 153 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.201 153 G C -0.241 174.595 174.900 -0.108 0.000 1.000 153 G CA 0.042 45.087 45.100 -0.092 0.000 0.680 153 G HN 0.391 nan 8.290 nan 0.000 0.514 154 L N -0.259 120.873 121.223 -0.152 0.000 2.354 154 L HA 0.584 4.923 4.340 -0.002 0.000 0.264 154 L C -2.350 174.414 176.870 -0.176 0.000 1.008 154 L CA -2.643 52.097 54.840 -0.168 0.000 0.819 154 L CB 2.525 44.466 42.059 -0.197 0.000 1.339 154 L HN -0.149 nan 8.230 nan 0.000 0.420 155 P HA 0.094 nan 4.420 nan 0.000 0.274 155 P C 0.779 177.965 177.300 -0.190 0.000 1.231 155 P CA -0.429 62.590 63.100 -0.135 0.000 0.790 155 P CB 0.973 32.614 31.700 -0.098 0.000 0.951 156 V N 1.981 121.759 119.914 -0.228 0.000 2.332 156 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 156 V C 2.098 178.165 176.094 -0.045 0.000 1.055 156 V CA 2.238 64.396 62.300 -0.237 0.000 1.038 156 V CB -1.720 29.699 31.823 -0.673 0.000 0.651 156 V HN 0.660 nan 8.190 nan 0.000 0.450 157 Y N 1.138 121.513 120.300 0.124 0.000 2.384 157 Y HA -0.156 4.392 4.550 -0.003 0.000 0.289 157 Y C 2.126 178.010 175.900 -0.027 0.000 1.152 157 Y CA 1.389 59.490 58.100 0.002 0.000 1.258 157 Y CB -0.636 37.785 38.460 -0.065 0.000 0.979 157 Y HN 0.160 nan 8.280 nan 0.000 0.549 158 K N 0.476 120.575 120.400 -0.502 0.000 2.137 158 K HA 0.085 4.404 4.320 -0.002 0.000 0.202 158 K C 1.988 178.507 176.600 -0.135 0.000 1.052 158 K CA 1.015 57.075 56.287 -0.378 0.000 0.961 158 K CB -0.116 32.092 32.500 -0.485 0.000 0.741 158 K HN 0.356 nan 8.250 nan 0.000 0.452 159 L N 1.064 122.230 121.223 -0.095 0.000 2.083 159 L HA -0.156 4.183 4.340 -0.002 0.000 0.209 159 L C 2.053 178.975 176.870 0.086 0.000 1.083 159 L CA 1.038 55.899 54.840 0.034 0.000 0.752 159 L CB -0.357 41.798 42.059 0.159 0.000 0.899 159 L HN 0.169 nan 8.230 nan 0.000 0.433 160 L N -0.571 120.665 121.223 0.021 0.000 2.551 160 L HA 0.018 4.356 4.340 -0.002 0.000 0.228 160 L C 1.371 178.273 176.870 0.053 0.000 1.153 160 L CA 0.792 55.641 54.840 0.016 0.000 0.851 160 L CB -0.367 41.657 42.059 -0.058 0.000 0.959 160 L HN 0.526 nan 8.230 nan 0.000 0.451 161 G N -1.118 107.712 108.800 0.049 0.000 2.173 161 G HA2 0.077 4.036 3.960 -0.002 0.000 0.142 161 G HA3 0.077 4.036 3.960 -0.002 0.000 0.142 161 G C 0.498 175.437 174.900 0.065 0.000 1.019 161 G CA -0.338 44.795 45.100 0.055 0.000 0.699 161 G HN 0.715 nan 8.290 nan 0.000 0.495 162 G N -0.750 108.104 108.800 0.091 0.000 2.781 162 G HA2 0.436 4.394 3.960 -0.002 0.000 0.683 162 G HA3 0.436 4.394 3.960 -0.002 0.000 0.683 162 G C 0.389 175.402 174.900 0.189 0.000 1.390 162 G CA 0.752 45.959 45.100 0.178 0.000 0.850 162 G HN 2.115 nan 8.290 nan 0.000 0.557 163 A N -0.730 122.206 122.820 0.193 0.000 2.407 163 A HA 0.716 5.034 4.320 -0.002 0.000 0.248 163 A C 1.599 179.163 177.584 -0.034 0.000 1.082 163 A CA 0.691 52.697 52.037 -0.051 0.000 0.785 163 A CB 0.940 19.780 19.000 -0.267 0.000 1.020 163 A HN 2.345 nan 8.150 nan 0.000 0.489 164 V N -0.920 118.957 119.914 -0.062 0.000 3.427 164 V HA 0.426 4.545 4.120 -0.002 0.000 0.305 164 V C 0.241 176.304 176.094 -0.052 0.000 1.412 164 V CA 0.264 62.546 62.300 -0.030 0.000 1.086 164 V CB -1.676 30.147 31.823 -0.000 0.000 0.964 164 V HN 0.986 nan 8.190 nan 0.000 0.439 165 R N -2.018 118.422 120.500 -0.100 0.000 2.663 165 R HA 0.489 4.827 4.340 -0.002 0.000 0.267 165 R C -0.902 175.288 176.300 -0.183 0.000 1.038 165 R CA -0.578 55.456 56.100 -0.110 0.000 0.886 165 R CB 0.895 31.135 30.300 -0.100 0.000 1.249 165 R HN -0.067 nan 8.270 nan 0.000 0.463 166 D N 0.605 120.899 120.400 -0.177 0.000 2.277 166 D HA -0.057 4.582 4.640 -0.002 0.000 0.208 166 D C -0.070 175.957 176.300 -0.456 0.000 0.962 166 D CA 1.411 55.228 54.000 -0.306 0.000 0.865 166 D CB 0.493 41.200 40.800 -0.156 0.000 0.939 166 D HN 0.602 nan 8.370 nan 0.000 0.510 167 E N -0.272 119.771 120.200 -0.262 0.000 2.413 167 E HA 0.446 4.795 4.350 -0.002 0.000 0.277 167 E C -1.035 175.448 176.600 -0.195 0.000 0.958 167 E CA -0.776 55.493 56.400 -0.218 0.000 0.779 167 E CB 1.628 31.280 29.700 -0.081 0.000 1.278 167 E HN -0.162 nan 8.360 nan 0.000 0.456 168 I N 1.736 122.177 120.570 -0.215 0.000 2.331 168 I HA 0.189 4.358 4.170 -0.002 0.000 0.292 168 I C 0.069 175.965 176.117 -0.368 0.000 0.998 168 I CA -0.657 60.434 61.300 -0.348 0.000 1.267 168 I CB 1.442 39.127 38.000 -0.524 0.000 1.386 168 I HN 0.372 nan 8.210 nan 0.000 0.476 169 Q N 5.215 124.832 119.800 -0.306 0.000 2.241 169 Q HA 0.541 4.879 4.340 -0.002 0.000 0.254 169 Q C -1.401 174.473 176.000 -0.210 0.000 0.917 169 Q CA -0.426 55.295 55.803 -0.136 0.000 0.919 169 Q CB 2.001 30.731 28.738 -0.013 0.000 1.237 169 Q HN 0.419 nan 8.270 nan 0.000 0.434 170 F N 1.442 121.482 119.950 0.150 0.000 2.546 170 F HA 0.397 4.923 4.527 -0.002 0.000 0.320 170 F C -0.430 175.614 175.800 0.407 0.000 1.076 170 F CA -1.065 57.104 58.000 0.282 0.000 0.928 170 F CB 1.117 40.310 39.000 0.322 0.000 1.189 170 F HN 0.444 nan 8.300 nan 0.000 0.465 171 Y N 0.726 121.335 120.300 0.515 0.000 2.487 171 Y HA 0.906 5.454 4.550 -0.002 0.000 0.337 171 Y C -0.835 175.165 175.900 0.167 0.000 1.076 171 Y CA -1.838 56.415 58.100 0.256 0.000 1.115 171 Y CB 0.880 39.419 38.460 0.132 0.000 1.235 171 Y HN 0.697 nan 8.280 nan 0.000 0.468 172 A N 1.525 124.304 122.820 -0.067 0.000 2.337 172 A HA 0.701 5.019 4.320 -0.002 0.000 0.329 172 A C -0.751 176.782 177.584 -0.086 0.000 1.146 172 A CA -0.829 50.956 52.037 -0.420 0.000 0.800 172 A CB 0.735 19.067 19.000 -1.114 0.000 1.220 172 A HN 0.804 nan 8.150 nan 0.000 0.472 173 T N 1.305 115.784 114.554 -0.125 0.000 2.756 173 T HA 0.692 5.040 4.350 -0.002 0.000 0.290 173 T C 0.273 174.935 174.700 -0.064 0.000 0.985 173 T CA 0.362 62.453 62.100 -0.015 0.000 0.955 173 T CB 1.056 69.927 68.868 0.005 0.000 0.930 173 T HN 1.486 nan 8.240 nan 0.000 0.451 174 G N 0.811 109.600 108.800 -0.018 0.000 2.349 174 G HA2 0.530 4.488 3.960 -0.002 0.000 0.294 174 G HA3 0.530 4.488 3.960 -0.002 0.000 0.294 174 G C 0.253 175.165 174.900 0.020 0.000 1.380 174 G CA -0.156 44.934 45.100 -0.017 0.000 0.811 174 G HN 0.582 nan 8.290 nan 0.000 0.519 175 A N -0.704 122.134 122.820 0.031 0.000 2.169 175 A HA 0.312 4.630 4.320 -0.002 0.000 0.212 175 A C 1.131 178.750 177.584 0.058 0.000 1.153 175 A CA 0.823 52.897 52.037 0.063 0.000 0.756 175 A CB -0.044 19.001 19.000 0.075 0.000 0.813 175 A HN 0.255 nan 8.150 nan 0.000 0.471 176 R N -0.405 120.123 120.500 0.046 0.000 2.664 176 R HA 0.261 4.600 4.340 -0.002 0.000 0.281 176 R C -2.499 173.844 176.300 0.070 0.000 1.383 176 R CA -2.076 54.053 56.100 0.047 0.000 1.563 176 R CB 0.097 30.416 30.300 0.032 0.000 1.131 176 R HN 0.154 nan 8.270 nan 0.000 0.599 177 P HA -0.175 nan 4.420 nan 0.000 0.218 177 P C 0.782 178.146 177.300 0.107 0.000 1.148 177 P CA 1.251 64.490 63.100 0.232 0.000 0.822 177 P CB 0.348 32.225 31.700 0.296 0.000 0.784 178 D N -0.454 119.950 120.400 0.006 0.000 2.144 178 D HA -0.151 4.488 4.640 -0.002 0.000 0.199 178 D C 1.895 178.135 176.300 -0.099 0.000 0.984 178 D CA 1.199 55.136 54.000 -0.105 0.000 0.834 178 D CB -1.294 39.469 40.800 -0.060 0.000 0.955 178 D HN 0.204 nan 8.370 nan 0.000 0.465 179 L N 0.251 121.462 121.223 -0.019 0.000 2.072 179 L HA 0.047 4.385 4.340 -0.002 0.000 0.205 179 L C 2.743 179.650 176.870 0.062 0.000 1.079 179 L CA 0.979 55.826 54.840 0.010 0.000 0.752 179 L CB -0.554 41.524 42.059 0.031 0.000 0.906 179 L HN 0.071 nan 8.230 nan 0.000 0.436 180 A N 0.368 123.256 122.820 0.113 0.000 1.940 180 A HA -0.262 4.056 4.320 -0.002 0.000 0.219 180 A C 2.393 180.170 177.584 0.322 0.000 1.176 180 A CA 1.990 54.198 52.037 0.284 0.000 0.631 180 A CB -0.418 18.716 19.000 0.223 0.000 0.814 180 A HN 0.337 nan 8.150 nan 0.000 0.446 181 K N -0.026 120.326 120.400 -0.080 0.000 2.057 181 K HA -0.165 4.153 4.320 -0.002 0.000 0.206 181 K C 1.769 178.279 176.600 -0.150 0.000 1.050 181 K CA 1.589 57.627 56.287 -0.416 0.000 0.935 181 K CB -0.200 31.626 32.500 -1.122 0.000 0.715 181 K HN 0.614 nan 8.250 nan 0.000 0.439 182 E N 0.056 120.191 120.200 -0.109 0.000 2.265 182 E HA -0.158 4.191 4.350 -0.002 0.000 0.196 182 E C 1.557 178.144 176.600 -0.022 0.000 0.996 182 E CA 0.989 57.350 56.400 -0.064 0.000 0.832 182 E CB -0.028 29.643 29.700 -0.048 0.000 0.756 182 E HN 0.431 nan 8.360 nan 0.000 0.491 183 M N -0.634 118.993 119.600 0.045 0.000 2.494 183 M HA 0.140 4.619 4.480 -0.002 0.000 0.232 183 M C 1.050 177.270 176.300 -0.132 0.000 1.137 183 M CA 0.518 55.832 55.300 0.024 0.000 1.012 183 M CB 0.817 33.530 32.600 0.189 0.000 1.567 183 M HN 0.286 nan 8.290 nan 0.000 0.486 184 G N 0.566 109.317 108.800 -0.082 0.000 2.175 184 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.244 184 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.244 184 G C -0.022 174.791 174.900 -0.145 0.000 0.982 184 G CA -0.526 44.483 45.100 -0.152 0.000 0.641 184 G HN 0.360 nan 8.290 nan 0.000 0.527 185 F N 0.707 120.726 119.950 0.115 0.000 2.444 185 F HA 0.464 4.990 4.527 -0.002 0.000 0.331 185 F C 2.181 178.111 175.800 0.217 0.000 1.167 185 F CA -0.035 58.070 58.000 0.175 0.000 1.262 185 F CB 0.526 39.669 39.000 0.239 0.000 1.196 185 F HN 0.129 nan 8.300 nan 0.000 0.583 186 I N -0.943 119.728 120.570 0.168 0.000 3.578 186 I HA 0.430 4.598 4.170 -0.002 0.000 0.295 186 I C 0.700 176.360 176.117 -0.760 0.000 1.280 186 I CA 0.456 61.581 61.300 -0.291 0.000 1.347 186 I CB -0.590 37.028 38.000 -0.635 0.000 1.051 186 I HN 0.497 nan 8.210 nan 0.000 0.460 187 G N 0.018 108.438 108.800 -0.634 0.000 2.495 187 G HA2 0.561 4.520 3.960 -0.002 0.000 0.294 187 G HA3 0.561 4.520 3.960 -0.002 0.000 0.294 187 G C -1.506 173.099 174.900 -0.492 0.000 1.397 187 G CA -0.238 44.140 45.100 -1.204 0.000 0.790 187 G HN 0.276 nan 8.290 nan 0.000 0.486 188 G N -0.338 108.245 108.800 -0.361 0.000 2.741 188 G HA2 0.567 4.526 3.960 -0.002 0.000 0.293 188 G HA3 0.567 4.526 3.960 -0.002 0.000 0.293 188 G C -1.233 173.646 174.900 -0.036 0.000 1.457 188 G CA -0.562 44.553 45.100 0.026 0.000 1.098 188 G HN 0.538 nan 8.290 nan 0.000 0.536 189 K N 2.696 123.124 120.400 0.048 0.000 2.240 189 K HA 0.619 4.937 4.320 -0.002 0.000 0.271 189 K C -0.040 176.576 176.600 0.028 0.000 1.018 189 K CA -0.545 55.734 56.287 -0.013 0.000 0.874 189 K CB 0.896 33.462 32.500 0.111 0.000 1.098 189 K HN 0.454 nan 8.250 nan 0.000 0.458 190 M N 5.753 125.354 119.600 0.001 0.000 2.423 190 M HA 0.432 4.911 4.480 -0.002 0.000 0.335 190 M C -2.197 174.102 176.300 -0.002 0.000 1.177 190 M CA -2.099 53.212 55.300 0.017 0.000 1.038 190 M CB 1.841 34.462 32.600 0.036 0.000 1.641 190 M HN 0.464 nan 8.290 nan 0.000 0.455 191 P HA 0.239 nan 4.420 nan 0.000 0.287 191 P C -0.956 176.193 177.300 -0.251 0.000 1.270 191 P CA -0.465 62.569 63.100 -0.110 0.000 0.844 191 P CB 0.894 32.501 31.700 -0.155 0.000 1.068 192 T N -1.099 113.373 114.554 -0.138 0.000 2.899 192 T HA 0.212 4.561 4.350 -0.002 0.000 0.295 192 T C 0.897 175.404 174.700 -0.322 0.000 1.033 192 T CA -0.217 61.824 62.100 -0.099 0.000 1.084 192 T CB 0.350 69.279 68.868 0.101 0.000 0.979 192 T HN 0.417 nan 8.240 nan 0.000 0.532 193 H N -0.327 118.729 119.070 -0.023 0.000 2.874 193 H HA 0.222 4.777 4.556 -0.002 0.000 0.264 193 H C -0.559 174.428 175.328 -0.568 0.000 1.007 193 H CA -0.201 55.664 56.048 -0.305 0.000 1.207 193 H CB 0.415 29.857 29.762 -0.532 0.000 1.487 193 H HN 0.632 nan 8.280 nan 0.000 0.505 194 W N 0.140 121.588 121.300 0.245 0.000 2.975 194 W HA 0.577 5.235 4.660 -0.003 0.000 0.342 194 W C 0.399 176.928 176.519 0.016 0.000 1.168 194 W CA -0.898 56.529 57.345 0.137 0.000 1.141 194 W CB 1.150 30.687 29.460 0.128 0.000 1.445 194 W HN -0.032 nan 8.180 nan 0.000 0.560 195 G N -0.186 108.587 108.800 -0.047 0.000 3.211 195 G HA2 0.515 4.473 3.960 -0.002 0.000 0.262 195 G HA3 0.515 4.473 3.960 -0.002 0.000 0.262 195 G C -2.419 171.843 174.900 -1.064 0.000 1.352 195 G CA -1.351 43.462 45.100 -0.478 0.000 1.004 195 G HN 0.140 nan 8.290 nan 0.000 0.559 196 P HA -0.174 nan 4.420 nan 0.000 0.216 196 P C 1.497 178.677 177.300 -0.200 0.000 1.154 196 P CA 1.789 64.510 63.100 -0.631 0.000 0.865 196 P CB -0.070 31.480 31.700 -0.249 0.000 0.789 197 H N -1.772 117.196 119.070 -0.169 0.000 2.521 197 H HA 0.018 4.572 4.556 -0.003 0.000 0.286 197 H C 0.749 176.080 175.328 0.005 0.000 1.034 197 H CA 0.979 56.990 56.048 -0.062 0.000 1.278 197 H CB -0.996 28.728 29.762 -0.062 0.000 1.386 197 H HN 0.198 nan 8.280 nan 0.000 0.567 198 D N 0.935 121.110 120.400 -0.374 0.000 2.350 198 D HA 0.111 4.749 4.640 -0.002 0.000 0.213 198 D C 1.529 177.809 176.300 -0.035 0.000 1.031 198 D CA 0.838 54.736 54.000 -0.169 0.000 0.861 198 D CB 0.452 41.188 40.800 -0.106 0.000 0.926 198 D HN 0.564 nan 8.370 nan 0.000 0.520 199 G N 2.193 111.033 108.800 0.067 0.000 2.594 199 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.297 199 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.297 199 G C 0.682 175.662 174.900 0.134 0.000 1.273 199 G CA 0.443 45.630 45.100 0.144 0.000 0.974 199 G HN 0.147 nan 8.290 nan 0.000 0.552 200 D N 0.598 121.021 120.400 0.038 0.000 2.221 200 D HA -0.014 4.624 4.640 -0.002 0.000 0.204 200 D C 2.720 178.988 176.300 -0.053 0.000 0.982 200 D CA 1.881 55.874 54.000 -0.011 0.000 0.857 200 D CB -0.490 40.298 40.800 -0.020 0.000 0.934 200 D HN 0.704 nan 8.370 nan 0.000 0.475 201 A N 1.094 123.855 122.820 -0.098 0.000 1.897 201 A HA 0.018 4.337 4.320 -0.002 0.000 0.215 201 A C 2.426 179.835 177.584 -0.291 0.000 1.181 201 A CA 1.852 53.769 52.037 -0.200 0.000 0.620 201 A CB -1.012 17.830 19.000 -0.263 0.000 0.821 201 A HN 0.286 nan 8.150 nan 0.000 0.443 202 G N 0.201 108.855 108.800 -0.245 0.000 2.446 202 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 202 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 202 G C 1.532 176.479 174.900 0.078 0.000 1.168 202 G CA 1.194 46.197 45.100 -0.162 0.000 0.771 202 G HN 0.467 nan 8.290 nan 0.000 0.551 203 I N 0.156 120.762 120.570 0.060 0.000 2.226 203 I HA -0.164 4.005 4.170 -0.002 0.000 0.245 203 I C 2.845 178.960 176.117 -0.005 0.000 1.100 203 I CA 1.291 62.570 61.300 -0.035 0.000 1.374 203 I CB -0.260 37.638 38.000 -0.170 0.000 1.057 203 I HN 0.139 nan 8.210 nan 0.000 0.413 204 R N 1.541 122.020 120.500 -0.035 0.000 2.091 204 R HA -0.199 4.139 4.340 -0.002 0.000 0.238 204 R C 2.239 178.530 176.300 -0.015 0.000 1.136 204 R CA 1.636 57.719 56.100 -0.029 0.000 0.959 204 R CB -0.034 30.231 30.300 -0.058 0.000 0.856 204 R HN 0.307 nan 8.270 nan 0.000 0.437 205 K N -0.080 120.295 120.400 -0.043 0.000 2.062 205 K HA -0.094 4.224 4.320 -0.002 0.000 0.205 205 K C 1.750 178.448 176.600 0.165 0.000 1.051 205 K CA 1.418 57.723 56.287 0.030 0.000 0.941 205 K CB -0.059 32.415 32.500 -0.043 0.000 0.719 205 K HN 0.220 nan 8.250 nan 0.000 0.440 206 D N 0.677 121.228 120.400 0.251 0.000 2.178 206 D HA -0.078 4.560 4.640 -0.002 0.000 0.202 206 D C 1.778 178.150 176.300 0.120 0.000 0.974 206 D CA 0.914 55.065 54.000 0.251 0.000 0.841 206 D CB 0.049 41.025 40.800 0.294 0.000 0.953 206 D HN 0.184 nan 8.370 nan 0.000 0.478 207 A N 1.054 123.922 122.820 0.080 0.000 1.897 207 A HA 0.016 4.335 4.320 -0.002 0.000 0.215 207 A C 2.321 179.869 177.584 -0.060 0.000 1.181 207 A CA 1.821 53.887 52.037 0.047 0.000 0.620 207 A CB -0.564 18.491 19.000 0.091 0.000 0.821 207 A HN 0.213 nan 8.150 nan 0.000 0.443 208 A N -0.326 122.469 122.820 -0.041 0.000 1.933 208 A HA -0.158 4.160 4.320 -0.002 0.000 0.218 208 A C 2.265 179.781 177.584 -0.114 0.000 1.175 208 A CA 1.930 53.907 52.037 -0.099 0.000 0.628 208 A CB -0.589 18.387 19.000 -0.040 0.000 0.814 208 A HN 0.673 nan 8.150 nan 0.000 0.444 209 M N -0.229 119.353 119.600 -0.029 0.000 2.080 209 M HA -0.146 4.333 4.480 -0.002 0.000 0.260 209 M C 1.855 178.123 176.300 -0.054 0.000 1.068 209 M CA 2.275 57.573 55.300 -0.004 0.000 1.109 209 M CB -0.273 32.380 32.600 0.089 0.000 1.342 209 M HN 0.174 nan 8.290 nan 0.000 0.405 210 V N 1.085 120.952 119.914 -0.079 0.000 2.407 210 V HA -0.229 3.890 4.120 -0.002 0.000 0.248 210 V C 2.774 178.707 176.094 -0.267 0.000 1.055 210 V CA 1.835 64.070 62.300 -0.107 0.000 1.049 210 V CB -1.481 30.312 31.823 -0.050 0.000 0.662 210 V HN 0.683 nan 8.190 nan 0.000 0.455 211 A N 0.162 122.638 122.820 -0.574 0.000 1.902 211 A HA -0.302 4.017 4.320 -0.002 0.000 0.217 211 A C 2.044 179.430 177.584 -0.329 0.000 1.181 211 A CA 2.226 53.732 52.037 -0.884 0.000 0.623 211 A CB -0.663 17.660 19.000 -1.127 0.000 0.818 211 A HN 0.614 nan 8.150 nan 0.000 0.443 212 D N -1.113 119.165 120.400 -0.203 0.000 2.097 212 D HA -0.159 4.480 4.640 -0.002 0.000 0.195 212 D C 1.945 178.213 176.300 -0.053 0.000 0.989 212 D CA 1.500 55.443 54.000 -0.095 0.000 0.827 212 D CB -0.156 40.606 40.800 -0.063 0.000 0.966 212 D HN 0.210 nan 8.370 nan 0.000 0.456 213 M N 0.201 119.778 119.600 -0.039 0.000 2.149 213 M HA -0.073 4.406 4.480 -0.002 0.000 0.261 213 M C 2.183 178.506 176.300 0.038 0.000 1.064 213 M CA 1.093 56.401 55.300 0.013 0.000 1.102 213 M CB -0.831 31.796 32.600 0.045 0.000 1.369 213 M HN 0.127 nan 8.290 nan 0.000 0.408 214 R N -0.012 120.501 120.500 0.022 0.000 2.073 214 R HA -0.138 4.201 4.340 -0.002 0.000 0.234 214 R C 2.069 178.404 176.300 0.059 0.000 1.134 214 R CA 1.095 57.239 56.100 0.072 0.000 0.952 214 R CB -0.553 29.806 30.300 0.099 0.000 0.850 214 R HN 0.403 nan 8.270 nan 0.000 0.433 215 E N 1.500 121.714 120.200 0.024 0.000 2.058 215 E HA -0.203 4.145 4.350 -0.002 0.000 0.194 215 E C 1.556 178.163 176.600 0.011 0.000 0.997 215 E CA 1.671 58.083 56.400 0.021 0.000 0.801 215 E CB 0.086 29.786 29.700 0.001 0.000 0.746 215 E HN 0.281 nan 8.360 nan 0.000 0.450 216 K N -0.782 119.617 120.400 -0.002 0.000 2.228 216 K HA 0.002 4.321 4.320 -0.002 0.000 0.202 216 K C 2.258 178.833 176.600 -0.042 0.000 1.051 216 K CA 1.014 57.288 56.287 -0.020 0.000 0.960 216 K CB 0.087 32.571 32.500 -0.026 0.000 0.743 216 K HN 0.177 nan 8.250 nan 0.000 0.458 217 C N 0.319 119.607 119.300 -0.018 0.000 2.634 217 C HA 0.280 4.738 4.460 -0.002 0.000 0.268 217 C C 1.130 176.121 174.990 0.002 0.000 1.322 217 C CA 0.071 59.050 59.018 -0.065 0.000 1.737 217 C CB -0.795 26.969 27.740 0.039 0.000 1.976 217 C HN 0.715 nan 8.230 nan 0.000 0.547 218 G N 0.726 109.554 108.800 0.047 0.000 2.710 218 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.668 218 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.668 218 G C 0.242 175.210 174.900 0.112 0.000 1.320 218 G CA -0.038 45.100 45.100 0.063 0.000 0.860 218 G HN 0.151 nan 8.290 nan 0.000 0.538 219 E N -0.131 120.128 120.200 0.100 0.000 2.076 219 E HA -0.038 4.311 4.350 -0.002 0.000 0.190 219 E C 1.906 178.593 176.600 0.145 0.000 0.979 219 E CA 1.410 57.877 56.400 0.112 0.000 0.807 219 E CB -0.101 29.648 29.700 0.083 0.000 0.761 219 E HN 0.568 nan 8.360 nan 0.000 0.454 220 D N -0.143 120.342 120.400 0.141 0.000 2.317 220 D HA -0.071 4.568 4.640 -0.002 0.000 0.211 220 D C 0.350 176.753 176.300 0.170 0.000 0.966 220 D CA 0.085 54.176 54.000 0.153 0.000 0.876 220 D CB -0.114 40.744 40.800 0.097 0.000 0.927 220 D HN 0.016 nan 8.370 nan 0.000 0.519 221 F N 2.042 122.003 119.950 0.017 0.000 2.467 221 F HA 0.124 4.650 4.527 -0.002 0.000 0.362 221 F C -0.039 175.823 175.800 0.103 0.000 1.090 221 F CA -1.155 56.826 58.000 -0.032 0.000 1.202 221 F CB 0.412 39.403 39.000 -0.014 0.000 1.113 221 F HN -0.171 nan 8.300 nan 0.000 0.541 222 W N 7.613 128.563 121.300 -0.584 0.000 2.190 222 W HA 0.417 5.077 4.660 -0.000 0.000 0.330 222 W C -0.773 175.394 176.519 -0.587 0.000 1.299 222 W CA -1.057 55.971 57.345 -0.527 0.000 1.215 222 W CB 0.022 29.134 29.460 -0.580 0.000 1.147 222 W HN 0.311 nan 8.180 nan 0.000 0.563 223 L N 4.038 125.160 121.223 -0.168 0.000 2.386 223 L HA 0.541 4.880 4.340 -0.002 0.000 0.271 223 L C -0.451 176.206 176.870 -0.355 0.000 0.993 223 L CA -1.019 53.706 54.840 -0.192 0.000 0.819 223 L CB 1.561 43.594 42.059 -0.042 0.000 1.294 223 L HN 0.214 nan 8.230 nan 0.000 0.414 224 M N 3.711 123.062 119.600 -0.414 0.000 2.550 224 M HA 0.571 5.050 4.480 -0.002 0.000 0.292 224 M C -1.143 174.993 176.300 -0.273 0.000 1.221 224 M CA -0.087 54.861 55.300 -0.586 0.000 0.873 224 M CB 2.552 34.396 32.600 -1.261 0.000 1.727 224 M HN 0.282 nan 8.290 nan 0.000 0.459 225 L N 1.148 122.273 121.223 -0.163 0.000 2.333 225 L HA 0.553 4.892 4.340 -0.002 0.000 0.280 225 L C -1.130 175.800 176.870 0.100 0.000 1.004 225 L CA -0.716 54.122 54.840 -0.005 0.000 0.820 225 L CB 1.869 43.951 42.059 0.038 0.000 1.247 225 L HN 0.642 nan 8.230 nan 0.000 0.416 226 D N 1.435 121.911 120.400 0.127 0.000 2.233 226 D HA 0.279 4.917 4.640 -0.002 0.000 0.240 226 D C 0.091 176.512 176.300 0.202 0.000 1.074 226 D CA -0.394 53.737 54.000 0.217 0.000 0.838 226 D CB 1.606 42.549 40.800 0.238 0.000 1.124 226 D HN 0.485 nan 8.370 nan 0.000 0.475 227 C N 3.159 122.604 119.300 0.240 0.000 3.038 227 C HA 0.207 4.666 4.460 -0.002 0.000 0.279 227 C C 0.320 175.480 174.990 0.284 0.000 1.276 227 C CA -0.878 58.276 59.018 0.226 0.000 1.697 227 C CB -1.984 25.876 27.740 0.201 0.000 2.032 227 C HN 0.889 nan 8.230 nan 0.000 0.636 228 W N 2.186 123.541 121.300 0.092 0.000 7.479 228 W HA -0.303 4.357 4.660 -0.000 0.000 0.423 228 W C 0.909 177.432 176.519 0.007 0.000 1.709 228 W CA 0.900 58.285 57.345 0.068 0.000 1.205 228 W CB -1.420 28.073 29.460 0.055 0.000 2.942 228 W HN 0.606 nan 8.180 nan 0.000 1.617 229 M N -0.318 119.223 119.600 -0.097 0.000 2.763 229 M HA -0.386 4.093 4.480 -0.002 0.000 0.178 229 M C 1.441 177.678 176.300 -0.105 0.000 0.620 229 M CA 1.614 56.804 55.300 -0.184 0.000 0.594 229 M CB -2.208 30.114 32.600 -0.464 0.000 2.167 229 M HN 0.435 nan 8.290 nan 0.000 0.512 230 S N -1.800 113.906 115.700 0.009 0.000 2.575 230 S HA 0.222 4.690 4.470 -0.002 0.000 0.215 230 S C 0.495 175.084 174.600 -0.017 0.000 0.966 230 S CA -0.179 58.027 58.200 0.010 0.000 0.911 230 S CB 0.377 63.628 63.200 0.084 0.000 0.780 230 S HN 0.700 nan 8.310 nan 0.000 0.514 231 Q N 0.884 120.681 119.800 -0.005 0.000 2.814 231 Q HA 0.568 4.907 4.340 -0.002 0.000 0.283 231 Q C -1.466 174.523 176.000 -0.018 0.000 1.071 231 Q CA -1.141 54.667 55.803 0.009 0.000 0.849 231 Q CB 0.884 29.724 28.738 0.170 0.000 1.437 231 Q HN 0.442 nan 8.270 nan 0.000 0.492 232 D N -1.452 118.963 120.400 0.025 0.000 2.553 232 D HA 0.227 4.866 4.640 -0.002 0.000 0.249 232 D C 0.630 176.941 176.300 0.018 0.000 1.062 232 D CA -0.821 53.174 54.000 -0.009 0.000 1.085 232 D CB 0.546 41.344 40.800 -0.004 0.000 1.350 232 D HN 0.218 nan 8.370 nan 0.000 0.575 233 V N 0.360 120.264 119.914 -0.018 0.000 2.287 233 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 233 V C 2.277 178.393 176.094 0.037 0.000 1.053 233 V CA 2.467 64.761 62.300 -0.011 0.000 1.027 233 V CB -1.201 30.607 31.823 -0.026 0.000 0.646 233 V HN 0.706 nan 8.190 nan 0.000 0.447 234 N N -0.536 118.195 118.700 0.052 0.000 2.058 234 N HA -0.240 4.499 4.740 -0.002 0.000 0.191 234 N C 1.867 177.431 175.510 0.090 0.000 1.037 234 N CA 1.904 54.990 53.050 0.061 0.000 0.848 234 N CB -0.422 38.100 38.487 0.058 0.000 1.021 234 N HN 0.530 nan 8.380 nan 0.000 0.422 235 Y N 0.747 121.056 120.300 0.015 0.000 2.097 235 Y HA -0.153 4.395 4.550 -0.003 0.000 0.282 235 Y C 2.312 178.237 175.900 0.042 0.000 1.152 235 Y CA 2.075 60.193 58.100 0.029 0.000 1.136 235 Y CB -0.840 37.639 38.460 0.031 0.000 0.975 235 Y HN 0.204 nan 8.280 nan 0.000 0.498 236 A N -0.741 122.176 122.820 0.160 0.000 1.892 236 A HA -0.250 4.068 4.320 -0.002 0.000 0.218 236 A C 2.244 179.845 177.584 0.027 0.000 1.188 236 A CA 2.542 54.630 52.037 0.086 0.000 0.631 236 A CB -1.441 17.608 19.000 0.082 0.000 0.822 236 A HN 0.531 nan 8.150 nan 0.000 0.447 237 T N -0.052 114.530 114.554 0.046 0.000 2.684 237 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 237 T C 1.943 176.710 174.700 0.112 0.000 1.036 237 T CA 1.837 63.996 62.100 0.098 0.000 1.148 237 T CB -0.236 68.684 68.868 0.087 0.000 0.863 237 T HN 0.578 nan 8.240 nan 0.000 0.436 238 K N 0.478 120.879 120.400 0.001 0.000 2.057 238 K HA -0.036 4.282 4.320 -0.002 0.000 0.207 238 K C 2.209 178.770 176.600 -0.065 0.000 1.049 238 K CA 0.950 57.214 56.287 -0.038 0.000 0.931 238 K CB -0.414 32.015 32.500 -0.119 0.000 0.714 238 K HN 0.121 nan 8.250 nan 0.000 0.440 239 L N 1.168 122.284 121.223 -0.179 0.000 2.046 239 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 239 L C 2.180 179.031 176.870 -0.031 0.000 1.077 239 L CA 1.842 56.597 54.840 -0.143 0.000 0.747 239 L CB -0.696 41.254 42.059 -0.181 0.000 0.896 239 L HN 0.141 nan 8.230 nan 0.000 0.432 240 A N -1.580 121.228 122.820 -0.020 0.000 1.902 240 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 240 A C 2.248 179.757 177.584 -0.125 0.000 1.181 240 A CA 1.664 53.666 52.037 -0.059 0.000 0.623 240 A CB -0.941 18.009 19.000 -0.083 0.000 0.818 240 A HN 0.667 nan 8.150 nan 0.000 0.443 241 H N -0.688 118.372 119.070 -0.017 0.000 2.423 241 H HA 0.027 4.581 4.556 -0.004 0.000 0.297 241 H C 2.447 177.762 175.328 -0.021 0.000 1.075 241 H CA 1.276 57.311 56.048 -0.022 0.000 1.342 241 H CB -0.175 29.569 29.762 -0.029 0.000 1.395 241 H HN 0.534 nan 8.280 nan 0.000 0.530 242 A N 0.044 122.913 122.820 0.082 0.000 2.067 242 A HA -0.096 4.222 4.320 -0.002 0.000 0.219 242 A C 2.428 180.085 177.584 0.123 0.000 1.158 242 A CA 1.011 53.093 52.037 0.075 0.000 0.661 242 A CB -0.535 18.495 19.000 0.051 0.000 0.801 242 A HN 0.439 nan 8.150 nan 0.000 0.452 243 C N -1.554 117.806 119.300 0.100 0.000 2.780 243 C HA 0.417 4.875 4.460 -0.002 0.000 0.267 243 C C 2.976 178.015 174.990 0.082 0.000 1.266 243 C CA -0.163 58.969 59.018 0.191 0.000 1.709 243 C CB -0.875 26.938 27.740 0.121 0.000 1.975 243 C HN 0.713 nan 8.230 nan 0.000 0.582 244 A N 2.309 125.104 122.820 -0.042 0.000 1.940 244 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 244 A C 0.009 177.493 177.584 -0.167 0.000 1.176 244 A CA 1.773 53.749 52.037 -0.101 0.000 0.631 244 A CB -1.654 17.273 19.000 -0.122 0.000 0.814 244 A HN 0.448 nan 8.150 nan 0.000 0.446 245 P HA -0.098 nan 4.420 nan 0.000 0.225 245 P C 0.021 176.961 177.300 -0.600 0.000 1.148 245 P CA 0.886 63.674 63.100 -0.520 0.000 0.779 245 P CB -0.100 31.160 31.700 -0.733 0.000 0.780 246 Y N -2.292 118.006 120.300 -0.003 0.000 2.571 246 Y HA 0.277 4.825 4.550 -0.002 0.000 0.275 246 Y C 0.643 176.540 175.900 -0.005 0.000 1.179 246 Y CA -0.934 57.167 58.100 0.002 0.000 1.242 246 Y CB -1.193 37.271 38.460 0.006 0.000 1.126 246 Y HN -0.130 nan 8.280 nan 0.000 0.524 247 N N 0.946 119.668 118.700 0.037 0.000 2.714 247 N HA -0.228 4.510 4.740 -0.002 0.000 0.253 247 N C -0.803 174.707 175.510 -0.000 0.000 1.024 247 N CA 0.056 53.112 53.050 0.010 0.000 0.726 247 N CB -1.158 37.341 38.487 0.020 0.000 0.908 247 N HN 0.384 nan 8.380 nan 0.000 0.542 248 L N 0.751 121.974 121.223 0.000 0.000 2.462 248 L HA 0.130 4.469 4.340 -0.002 0.000 0.272 248 L C 1.649 178.456 176.870 -0.104 0.000 1.166 248 L CA 0.645 55.455 54.840 -0.050 0.000 0.880 248 L CB 0.481 42.525 42.059 -0.024 0.000 1.142 248 L HN 0.334 nan 8.230 nan 0.000 0.473 249 K N 4.331 124.607 120.400 -0.206 0.000 2.026 249 K HA -0.065 4.254 4.320 -0.002 0.000 0.208 249 K C -0.501 176.096 176.600 -0.006 0.000 1.048 249 K CA 1.639 57.792 56.287 -0.223 0.000 0.929 249 K CB 0.111 32.324 32.500 -0.479 0.000 0.713 249 K HN 0.765 nan 8.250 nan 0.000 0.439 250 W N -0.936 120.283 121.300 -0.135 0.000 3.146 250 W HA 0.452 5.112 4.660 -0.001 0.000 0.319 250 W C -1.964 174.534 176.519 -0.036 0.000 1.258 250 W CA -1.301 55.993 57.345 -0.085 0.000 1.189 250 W CB 0.366 29.773 29.460 -0.087 0.000 1.412 250 W HN -0.190 nan 8.180 nan 0.000 0.567 251 I N 2.692 123.492 120.570 0.385 0.000 2.382 251 I HA 0.350 4.519 4.170 -0.002 0.000 0.286 251 I C -0.552 175.802 176.117 0.395 0.000 1.002 251 I CA -0.661 60.812 61.300 0.289 0.000 1.135 251 I CB 1.289 39.383 38.000 0.157 0.000 1.288 251 I HN 0.679 nan 8.210 nan 0.000 0.448 252 E N 6.620 127.080 120.200 0.433 0.000 2.191 252 E HA 0.153 4.502 4.350 -0.002 0.000 0.278 252 E C -0.139 176.638 176.600 0.295 0.000 0.972 252 E CA -0.476 56.153 56.400 0.381 0.000 0.804 252 E CB 1.074 31.085 29.700 0.519 0.000 1.110 252 E HN 0.670 nan 8.360 nan 0.000 0.394 253 E N 2.859 123.224 120.200 0.275 0.000 2.149 253 E HA -0.301 4.047 4.350 -0.002 0.000 0.191 253 E C -0.002 176.740 176.600 0.236 0.000 1.384 253 E CA 0.212 56.783 56.400 0.284 0.000 0.698 253 E CB -1.296 28.525 29.700 0.203 0.000 1.086 253 E HN 0.684 nan 8.360 nan 0.000 0.338 254 C N 0.431 119.867 119.300 0.227 0.000 2.435 254 C HA 0.009 4.468 4.460 -0.002 0.000 0.279 254 C C 1.188 176.155 174.990 -0.039 0.000 1.321 254 C CA 0.412 59.482 59.018 0.087 0.000 1.752 254 C CB -0.698 27.069 27.740 0.045 0.000 1.959 254 C HN 0.391 nan 8.230 nan 0.000 0.500 255 L N -0.995 120.141 121.223 -0.144 0.000 2.301 255 L HA 0.470 4.809 4.340 -0.002 0.000 0.264 255 L C -2.649 174.164 176.870 -0.094 0.000 1.016 255 L CA -2.194 52.507 54.840 -0.231 0.000 0.821 255 L CB 0.505 42.233 42.059 -0.550 0.000 1.346 255 L HN -0.372 nan 8.230 nan 0.000 0.429 256 P HA 0.021 nan 4.420 nan 0.000 0.267 256 P C -1.955 175.265 177.300 -0.134 0.000 1.200 256 P CA -0.831 62.155 63.100 -0.190 0.000 0.772 256 P CB 0.122 31.705 31.700 -0.196 0.000 0.855 257 P HA -0.196 nan 4.420 nan 0.000 0.219 257 P C 0.750 177.735 177.300 -0.525 0.000 1.146 257 P CA 1.657 64.480 63.100 -0.461 0.000 0.808 257 P CB 0.077 31.216 31.700 -0.935 0.000 0.779 258 Q N -0.145 119.416 119.800 -0.399 0.000 2.369 258 Q HA -0.038 4.300 4.340 -0.002 0.000 0.206 258 Q C 1.403 177.192 176.000 -0.352 0.000 0.963 258 Q CA 0.803 56.374 55.803 -0.386 0.000 0.894 258 Q CB -0.808 27.823 28.738 -0.177 0.000 0.965 258 Q HN 0.473 nan 8.270 nan 0.000 0.475 259 Q N 0.220 119.883 119.800 -0.229 0.000 3.179 259 Q HA 0.020 4.359 4.340 -0.002 0.000 0.328 259 Q C -0.066 175.958 176.000 0.042 0.000 1.336 259 Q CA -0.203 55.541 55.803 -0.100 0.000 0.939 259 Q CB -0.144 28.514 28.738 -0.133 0.000 1.658 259 Q HN 0.431 nan 8.270 nan 0.000 0.486 260 Y N 0.398 120.806 120.300 0.179 0.000 2.165 260 Y HA -0.285 4.265 4.550 -0.001 0.000 0.286 260 Y C 1.845 177.827 175.900 0.138 0.000 1.155 260 Y CA 1.408 59.618 58.100 0.184 0.000 1.164 260 Y CB -0.008 38.500 38.460 0.080 0.000 0.978 260 Y HN 0.352 nan 8.280 nan 0.000 0.513 261 E N -0.448 119.890 120.200 0.229 0.000 2.110 261 E HA -0.137 4.211 4.350 -0.002 0.000 0.193 261 E C 2.548 179.196 176.600 0.081 0.000 0.988 261 E CA 1.223 57.700 56.400 0.128 0.000 0.804 261 E CB -0.762 28.988 29.700 0.084 0.000 0.745 261 E HN 0.498 nan 8.360 nan 0.000 0.458 262 G N -0.425 108.394 108.800 0.031 0.000 2.418 262 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.217 262 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.217 262 G C 1.220 176.076 174.900 -0.073 0.000 1.158 262 G CA 0.653 45.715 45.100 -0.063 0.000 0.771 262 G HN 0.262 nan 8.290 nan 0.000 0.545 263 Y N 0.347 120.664 120.300 0.030 0.000 2.224 263 Y HA -0.084 4.463 4.550 -0.006 0.000 0.289 263 Y C 2.991 178.912 175.900 0.035 0.000 1.146 263 Y CA 1.607 59.726 58.100 0.032 0.000 1.182 263 Y CB -0.048 38.434 38.460 0.037 0.000 0.983 263 Y HN 0.105 nan 8.280 nan 0.000 0.524 264 R N 0.524 121.136 120.500 0.188 0.000 2.073 264 R HA -0.228 4.110 4.340 -0.002 0.000 0.234 264 R C 2.131 178.477 176.300 0.077 0.000 1.134 264 R CA 1.929 58.098 56.100 0.115 0.000 0.952 264 R CB -0.196 30.159 30.300 0.091 0.000 0.850 264 R HN 0.242 nan 8.270 nan 0.000 0.433 265 E N 0.573 120.808 120.200 0.057 0.000 2.047 265 E HA -0.189 4.160 4.350 -0.002 0.000 0.191 265 E C 1.846 178.470 176.600 0.039 0.000 0.987 265 E CA 1.178 57.600 56.400 0.037 0.000 0.799 265 E CB -0.360 29.352 29.700 0.019 0.000 0.752 265 E HN 0.305 nan 8.360 nan 0.000 0.449 266 L N 1.017 122.259 121.223 0.032 0.000 1.989 266 L HA -0.156 4.182 4.340 -0.002 0.000 0.211 266 L C 2.185 179.095 176.870 0.068 0.000 1.071 266 L CA 2.265 57.128 54.840 0.039 0.000 0.749 266 L CB -0.952 41.112 42.059 0.007 0.000 0.890 266 L HN 0.095 nan 8.230 nan 0.000 0.431 267 K N 0.145 120.596 120.400 0.086 0.000 2.074 267 K HA -0.193 4.125 4.320 -0.002 0.000 0.209 267 K C 2.190 178.825 176.600 0.058 0.000 1.048 267 K CA 1.830 58.163 56.287 0.077 0.000 0.926 267 K CB -0.329 32.219 32.500 0.080 0.000 0.713 267 K HN 0.399 nan 8.250 nan 0.000 0.444 268 R N -0.289 120.243 120.500 0.054 0.000 2.152 268 R HA -0.032 4.306 4.340 -0.002 0.000 0.232 268 R C 1.252 177.587 176.300 0.058 0.000 1.117 268 R CA 1.600 57.727 56.100 0.046 0.000 0.981 268 R CB -0.299 30.024 30.300 0.037 0.000 0.870 268 R HN 0.316 nan 8.270 nan 0.000 0.451 269 N N -0.063 118.680 118.700 0.073 0.000 2.280 269 N HA 0.113 4.851 4.740 -0.002 0.000 0.192 269 N C -0.415 175.212 175.510 0.196 0.000 1.109 269 N CA -0.023 53.094 53.050 0.113 0.000 0.855 269 N CB 0.745 39.285 38.487 0.088 0.000 0.974 269 N HN 0.141 nan 8.380 nan 0.000 0.482 270 A N 1.540 124.422 122.820 0.103 0.000 2.445 270 A HA 0.297 4.616 4.320 -0.002 0.000 0.242 270 A C -2.116 175.441 177.584 -0.044 0.000 1.075 270 A CA -0.853 51.197 52.037 0.021 0.000 0.777 270 A CB -0.140 18.868 19.000 0.013 0.000 1.013 270 A HN 0.013 nan 8.150 nan 0.000 0.493 271 P HA 0.081 nan 4.420 nan 0.000 0.266 271 P C -0.085 177.165 177.300 -0.084 0.000 1.195 271 P CA -0.069 62.859 63.100 -0.286 0.000 0.768 271 P CB 0.493 31.936 31.700 -0.428 0.000 0.838 272 V N 3.920 123.823 119.914 -0.019 0.000 2.599 272 V HA 0.249 4.367 4.120 -0.002 0.000 0.300 272 V C 1.459 177.539 176.094 -0.024 0.000 1.034 272 V CA 2.183 64.479 62.300 -0.008 0.000 1.115 272 V CB -0.355 31.473 31.823 0.008 0.000 0.934 272 V HN 0.983 nan 8.190 nan 0.000 0.485 273 G N 4.885 113.673 108.800 -0.020 0.000 2.268 273 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.240 273 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.240 273 G C 0.376 175.257 174.900 -0.031 0.000 1.010 273 G CA 0.370 45.455 45.100 -0.025 0.000 0.618 273 G HN 0.902 nan 8.290 nan 0.000 0.516 274 M N 2.094 121.672 119.600 -0.036 0.000 2.180 274 M HA 0.687 5.166 4.480 -0.002 0.000 0.358 274 M C 0.610 176.916 176.300 0.010 0.000 1.233 274 M CA -0.248 55.037 55.300 -0.024 0.000 1.114 274 M CB 0.459 33.026 32.600 -0.055 0.000 1.594 274 M HN 0.267 nan 8.290 nan 0.000 0.467 275 M N 3.873 123.507 119.600 0.058 0.000 2.342 275 M HA 0.449 4.928 4.480 -0.002 0.000 0.332 275 M C -0.944 175.417 176.300 0.103 0.000 1.166 275 M CA -0.873 54.465 55.300 0.063 0.000 1.086 275 M CB 1.626 34.255 32.600 0.049 0.000 1.541 275 M HN 0.387 nan 8.290 nan 0.000 0.462 276 V N 1.316 121.260 119.914 0.051 0.000 2.448 276 V HA 0.590 4.708 4.120 -0.002 0.000 0.295 276 V C 0.049 176.137 176.094 -0.009 0.000 1.025 276 V CA -0.534 61.815 62.300 0.081 0.000 0.859 276 V CB 1.636 33.526 31.823 0.112 0.000 0.988 276 V HN 1.023 nan 8.190 nan 0.000 0.431 277 T N 1.117 115.657 114.554 -0.024 0.000 2.901 277 T HA 0.893 5.242 4.350 -0.002 0.000 0.293 277 T C -0.512 174.137 174.700 -0.085 0.000 1.084 277 T CA -0.657 61.344 62.100 -0.164 0.000 1.008 277 T CB 2.174 70.778 68.868 -0.440 0.000 1.170 277 T HN 0.854 nan 8.240 nan 0.000 0.509 278 S N -1.607 113.992 115.700 -0.169 0.000 2.656 278 S HA 0.654 5.123 4.470 -0.002 0.000 0.265 278 S C 0.261 174.791 174.600 -0.118 0.000 1.110 278 S CA 0.432 58.541 58.200 -0.151 0.000 0.821 278 S CB 0.824 63.727 63.200 -0.495 0.000 1.099 278 S HN 2.396 nan 8.310 nan 0.000 0.471 279 G N 1.495 110.309 108.800 0.022 0.000 2.551 279 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.186 279 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.186 279 G C 0.614 175.662 174.900 0.247 0.000 1.002 279 G CA 0.856 46.048 45.100 0.154 0.000 0.723 279 G HN 0.987 nan 8.290 nan 0.000 0.481 280 E N 0.135 120.372 120.200 0.061 0.000 2.333 280 E HA -0.079 4.270 4.350 -0.002 0.000 0.198 280 E C 1.388 177.712 176.600 -0.461 0.000 1.007 280 E CA 1.324 57.603 56.400 -0.200 0.000 0.845 280 E CB -0.309 29.171 29.700 -0.367 0.000 0.766 280 E HN 0.652 nan 8.360 nan 0.000 0.507 281 H N -0.957 118.046 119.070 -0.112 0.000 2.542 281 H HA 0.278 4.832 4.556 -0.003 0.000 0.283 281 H C -0.729 174.510 175.328 -0.149 0.000 1.059 281 H CA -0.284 55.654 56.048 -0.184 0.000 1.162 281 H CB 0.290 29.853 29.762 -0.331 0.000 1.539 281 H HN 0.161 nan 8.280 nan 0.000 0.543 282 H N -0.395 118.678 119.070 0.004 0.000 2.472 282 H HA 0.552 5.107 4.556 -0.002 0.000 0.335 282 H C 0.565 175.956 175.328 0.105 0.000 1.136 282 H CA -0.007 55.957 56.048 -0.140 0.000 1.264 282 H CB 1.637 30.991 29.762 -0.679 0.000 1.486 282 H HN 0.404 nan 8.280 nan 0.000 0.517 283 G N 0.300 109.221 108.800 0.201 0.000 2.563 283 G HA2 0.546 4.505 3.960 -0.002 0.000 0.302 283 G HA3 0.546 4.505 3.960 -0.002 0.000 0.302 283 G C -0.938 174.131 174.900 0.282 0.000 1.301 283 G CA -0.358 44.933 45.100 0.318 0.000 0.965 283 G HN 1.051 nan 8.290 nan 0.000 0.480 284 T N -1.487 113.254 114.554 0.313 0.000 0.541 284 T HA -0.212 4.137 4.350 -0.002 0.000 0.774 284 T C 0.729 175.630 174.700 0.334 0.000 0.992 284 T CA 0.427 62.666 62.100 0.233 0.000 4.077 284 T CB -0.853 68.088 68.868 0.122 0.000 2.303 284 T HN 1.698 nan 8.240 nan 0.000 0.398 285 L N 1.995 123.355 121.223 0.227 0.000 2.042 285 L HA 0.011 4.349 4.340 -0.002 0.000 0.210 285 L C 2.786 179.765 176.870 0.180 0.000 1.076 285 L CA 2.369 57.333 54.840 0.206 0.000 0.749 285 L CB -0.924 41.198 42.059 0.106 0.000 0.893 285 L HN 0.867 nan 8.230 nan 0.000 0.432 286 Q N -0.705 119.158 119.800 0.106 0.000 2.096 286 Q HA -0.162 4.177 4.340 -0.002 0.000 0.204 286 Q C 2.367 178.375 176.000 0.014 0.000 0.982 286 Q CA 2.012 57.841 55.803 0.043 0.000 0.850 286 Q CB -0.549 28.199 28.738 0.018 0.000 0.901 286 Q HN 0.507 nan 8.270 nan 0.000 0.422 287 S N -0.236 115.490 115.700 0.044 0.000 2.382 287 S HA -0.087 4.381 4.470 -0.002 0.000 0.228 287 S C 1.466 175.970 174.600 -0.160 0.000 1.027 287 S CA 0.950 59.136 58.200 -0.022 0.000 0.991 287 S CB -0.297 62.929 63.200 0.044 0.000 0.823 287 S HN 0.307 nan 8.310 nan 0.000 0.469 288 F N 1.812 121.761 119.950 -0.001 0.000 2.234 288 F HA 0.023 4.549 4.527 -0.002 0.000 0.299 288 F C 2.573 178.309 175.800 -0.106 0.000 1.087 288 F CA 0.702 58.661 58.000 -0.068 0.000 1.340 288 F CB -0.242 38.728 39.000 -0.051 0.000 1.031 288 F HN 0.052 nan 8.300 nan 0.000 0.500 289 R N 0.638 121.164 120.500 0.043 0.000 2.080 289 R HA -0.140 4.199 4.340 -0.002 0.000 0.236 289 R C 1.901 178.130 176.300 -0.119 0.000 1.137 289 R CA 2.295 58.377 56.100 -0.029 0.000 0.943 289 R CB -1.124 29.157 30.300 -0.032 0.000 0.846 289 R HN 0.181 nan 8.270 nan 0.000 0.431 290 T N 2.520 116.941 114.554 -0.221 0.000 2.684 290 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 290 T C 1.818 176.287 174.700 -0.385 0.000 1.036 290 T CA 1.396 63.256 62.100 -0.401 0.000 1.148 290 T CB -0.380 68.047 68.868 -0.735 0.000 0.863 290 T HN 0.187 nan 8.240 nan 0.000 0.436 291 L N 2.113 123.143 121.223 -0.321 0.000 2.012 291 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 291 L C 2.606 179.394 176.870 -0.136 0.000 1.073 291 L CA 2.371 57.110 54.840 -0.168 0.000 0.748 291 L CB -1.106 40.726 42.059 -0.378 0.000 0.891 291 L HN 0.381 nan 8.230 nan 0.000 0.431 292 S N -1.412 114.222 115.700 -0.109 0.000 2.399 292 S HA -0.225 4.244 4.470 -0.002 0.000 0.231 292 S C 1.777 176.336 174.600 -0.068 0.000 1.022 292 S CA 1.353 59.508 58.200 -0.075 0.000 0.983 292 S CB -0.784 62.387 63.200 -0.048 0.000 0.803 292 S HN 0.663 nan 8.310 nan 0.000 0.480 293 E N 1.065 121.218 120.200 -0.079 0.000 2.482 293 E HA -0.031 4.317 4.350 -0.002 0.000 0.196 293 E C 1.869 178.448 176.600 -0.036 0.000 1.047 293 E CA 1.033 57.397 56.400 -0.061 0.000 0.869 293 E CB -0.205 29.449 29.700 -0.077 0.000 0.836 293 E HN 0.925 nan 8.360 nan 0.000 0.520 294 T N -3.419 111.121 114.554 -0.022 0.000 3.055 294 T HA 0.090 4.438 4.350 -0.002 0.000 0.265 294 T C 1.618 176.336 174.700 0.030 0.000 1.111 294 T CA 0.682 62.803 62.100 0.034 0.000 1.118 294 T CB 0.347 69.276 68.868 0.103 0.000 0.909 294 T HN 0.241 nan 8.240 nan 0.000 0.501 295 G N 1.948 110.747 108.800 -0.001 0.000 2.194 295 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.236 295 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.236 295 G C 0.164 175.059 174.900 -0.007 0.000 0.987 295 G CA -0.188 44.911 45.100 -0.001 0.000 0.635 295 G HN 1.089 nan 8.290 nan 0.000 0.520 296 I N -1.295 119.264 120.570 -0.018 0.000 2.872 296 I HA 0.280 4.448 4.170 -0.002 0.000 0.291 296 I C 1.137 177.214 176.117 -0.067 0.000 1.216 296 I CA 0.226 61.503 61.300 -0.037 0.000 1.424 296 I CB 0.429 38.371 38.000 -0.097 0.000 1.351 296 I HN -0.000 nan 8.210 nan 0.000 0.592 297 D N 5.119 125.476 120.400 -0.072 0.000 2.117 297 D HA 0.070 4.709 4.640 -0.002 0.000 0.198 297 D C 0.485 176.704 176.300 -0.135 0.000 0.982 297 D CA 1.729 55.675 54.000 -0.090 0.000 0.828 297 D CB 0.250 41.003 40.800 -0.079 0.000 0.967 297 D HN 0.496 nan 8.370 nan 0.000 0.464 298 I N 0.619 121.076 120.570 -0.190 0.000 2.607 298 I HA 0.197 4.365 4.170 -0.002 0.000 0.290 298 I C -0.518 175.473 176.117 -0.210 0.000 1.129 298 I CA -0.512 60.651 61.300 -0.228 0.000 1.042 298 I CB 2.457 40.245 38.000 -0.353 0.000 1.242 298 I HN -0.298 nan 8.210 nan 0.000 0.421 299 M N 5.201 124.715 119.600 -0.143 0.000 2.277 299 M HA 0.375 4.854 4.480 -0.002 0.000 0.350 299 M C -0.535 175.739 176.300 -0.044 0.000 1.180 299 M CA -0.244 55.020 55.300 -0.060 0.000 1.103 299 M CB 1.167 33.803 32.600 0.060 0.000 1.577 299 M HN 0.485 nan 8.290 nan 0.000 0.459 300 Q N 3.483 123.301 119.800 0.030 0.000 2.851 300 Q HA 0.317 4.655 4.340 -0.002 0.000 0.331 300 Q C -2.395 173.689 176.000 0.140 0.000 0.979 300 Q CA -1.771 54.068 55.803 0.059 0.000 0.955 300 Q CB 0.557 29.333 28.738 0.063 0.000 1.298 300 Q HN 0.343 nan 8.270 nan 0.000 0.432 301 P HA -0.025 nan 4.420 nan 0.000 0.272 301 P C -0.660 176.705 177.300 0.109 0.000 1.230 301 P CA 0.004 63.153 63.100 0.082 0.000 0.788 301 P CB 1.104 32.574 31.700 -0.383 0.000 0.949 302 D N 1.216 121.698 120.400 0.135 0.000 2.381 302 D HA 0.109 4.748 4.640 -0.002 0.000 0.235 302 D C 1.368 177.802 176.300 0.223 0.000 1.068 302 D CA -0.691 53.409 54.000 0.167 0.000 0.832 302 D CB 1.601 42.389 40.800 -0.020 0.000 1.101 302 D HN 0.019 nan 8.370 nan 0.000 0.515 303 V N 3.059 123.089 119.914 0.194 0.000 2.439 303 V HA -0.120 3.999 4.120 -0.002 0.000 0.253 303 V C 2.035 178.216 176.094 0.144 0.000 1.074 303 V CA 1.946 64.331 62.300 0.142 0.000 1.076 303 V CB -1.027 30.860 31.823 0.108 0.000 0.664 303 V HN 0.613 nan 8.190 nan 0.000 0.461 304 G N -2.439 106.497 108.800 0.226 0.000 2.920 304 G HA2 0.048 4.007 3.960 -0.002 0.000 0.208 304 G HA3 0.048 4.007 3.960 -0.002 0.000 0.208 304 G C 0.805 175.745 174.900 0.067 0.000 1.159 304 G CA 0.246 45.425 45.100 0.133 0.000 0.784 304 G HN 0.654 nan 8.290 nan 0.000 0.535 305 W N -1.493 119.828 121.300 0.034 0.000 3.336 305 W HA 0.157 4.815 4.660 -0.003 0.000 0.221 305 W C 2.314 178.892 176.519 0.099 0.000 1.086 305 W CA -0.124 57.251 57.345 0.048 0.000 1.457 305 W CB -0.679 28.786 29.460 0.008 0.000 0.756 305 W HN 0.171 nan 8.180 nan 0.000 0.783 306 C N -0.220 119.290 119.300 0.350 0.000 2.472 306 C HA 0.597 5.055 4.460 -0.002 0.000 0.278 306 C C 1.913 177.048 174.990 0.241 0.000 1.447 306 C CA 0.989 60.204 59.018 0.328 0.000 1.773 306 C CB -0.845 27.000 27.740 0.175 0.000 1.793 306 C HN 0.602 nan 8.230 nan 0.000 0.544 307 G N -1.013 107.903 108.800 0.194 0.000 2.425 307 G HA2 0.453 4.411 3.960 -0.002 0.000 0.177 307 G HA3 0.453 4.411 3.960 -0.002 0.000 0.177 307 G C 0.651 175.695 174.900 0.240 0.000 0.999 307 G CA 0.390 45.622 45.100 0.220 0.000 0.723 307 G HN 2.262 nan 8.290 nan 0.000 0.491 308 G N -1.165 107.713 108.800 0.130 0.000 2.434 308 G HA2 0.254 4.213 3.960 -0.002 0.000 0.671 308 G HA3 0.254 4.213 3.960 -0.002 0.000 0.671 308 G C 0.494 175.411 174.900 0.029 0.000 1.280 308 G CA 0.026 45.171 45.100 0.074 0.000 0.975 308 G HN 1.460 nan 8.290 nan 0.000 0.510 309 L N 0.183 121.419 121.223 0.021 0.000 2.046 309 L HA 0.087 4.425 4.340 -0.002 0.000 0.208 309 L C 2.948 179.768 176.870 -0.083 0.000 1.077 309 L CA 3.580 58.386 54.840 -0.056 0.000 0.747 309 L CB -1.054 40.872 42.059 -0.221 0.000 0.896 309 L HN 0.837 nan 8.230 nan 0.000 0.432 310 T N -0.892 113.627 114.554 -0.058 0.000 2.699 310 T HA -0.194 4.155 4.350 -0.002 0.000 0.268 310 T C 1.686 176.341 174.700 -0.075 0.000 1.036 310 T CA 2.102 64.160 62.100 -0.070 0.000 1.147 310 T CB -0.475 68.177 68.868 -0.360 0.000 0.862 310 T HN 0.486 nan 8.240 nan 0.000 0.446 311 T N 1.936 116.447 114.554 -0.072 0.000 2.851 311 T HA 0.070 4.419 4.350 -0.002 0.000 0.262 311 T C 1.888 176.565 174.700 -0.038 0.000 1.043 311 T CA 0.544 62.666 62.100 0.037 0.000 1.140 311 T CB -0.400 68.551 68.868 0.138 0.000 0.872 311 T HN 0.144 nan 8.240 nan 0.000 0.446 312 L N 1.704 122.905 121.223 -0.036 0.000 2.042 312 L HA -0.062 4.276 4.340 -0.002 0.000 0.210 312 L C 2.306 179.151 176.870 -0.041 0.000 1.076 312 L CA 1.568 56.379 54.840 -0.049 0.000 0.749 312 L CB -0.704 41.391 42.059 0.060 0.000 0.893 312 L HN 0.070 nan 8.230 nan 0.000 0.432 313 V N -0.305 119.629 119.914 0.034 0.000 2.626 313 V HA -0.236 3.882 4.120 -0.002 0.000 0.252 313 V C 2.403 178.425 176.094 -0.120 0.000 1.067 313 V CA 1.914 64.228 62.300 0.025 0.000 1.081 313 V CB -0.684 31.195 31.823 0.094 0.000 0.686 313 V HN 0.541 nan 8.190 nan 0.000 0.468 314 E N -0.069 120.080 120.200 -0.085 0.000 2.112 314 E HA -0.059 4.289 4.350 -0.002 0.000 0.190 314 E C 2.182 178.694 176.600 -0.147 0.000 0.979 314 E CA 0.935 57.285 56.400 -0.084 0.000 0.814 314 E CB -0.092 29.595 29.700 -0.022 0.000 0.762 314 E HN 0.534 nan 8.360 nan 0.000 0.460 315 I N 1.471 121.918 120.570 -0.205 0.000 2.226 315 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 315 I C 2.581 178.513 176.117 -0.309 0.000 1.100 315 I CA 0.879 62.012 61.300 -0.279 0.000 1.374 315 I CB -0.333 37.364 38.000 -0.504 0.000 1.057 315 I HN 0.080 nan 8.210 nan 0.000 0.413 316 A N 0.904 123.461 122.820 -0.440 0.000 1.908 316 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 316 A C 2.558 179.890 177.584 -0.419 0.000 1.181 316 A CA 1.959 53.621 52.037 -0.624 0.000 0.627 316 A CB -0.804 17.322 19.000 -1.457 0.000 0.818 316 A HN 0.440 nan 8.150 nan 0.000 0.445 317 A N 0.647 123.275 122.820 -0.320 0.000 1.902 317 A HA -0.095 4.223 4.320 -0.002 0.000 0.217 317 A C 2.132 179.632 177.584 -0.140 0.000 1.181 317 A CA 1.541 53.460 52.037 -0.196 0.000 0.623 317 A CB -0.802 18.119 19.000 -0.132 0.000 0.818 317 A HN 0.938 nan 8.150 nan 0.000 0.443 318 I N -2.920 117.573 120.570 -0.128 0.000 2.439 318 I HA -0.019 4.149 4.170 -0.002 0.000 0.251 318 I C 2.387 178.448 176.117 -0.093 0.000 1.139 318 I CA 1.276 62.523 61.300 -0.088 0.000 1.438 318 I CB -0.646 37.319 38.000 -0.058 0.000 1.085 318 I HN 0.180 nan 8.210 nan 0.000 0.427 319 A N 1.960 124.705 122.820 -0.125 0.000 1.898 319 A HA -0.207 4.112 4.320 -0.002 0.000 0.216 319 A C 2.523 180.040 177.584 -0.112 0.000 1.181 319 A CA 1.936 53.901 52.037 -0.119 0.000 0.620 319 A CB -0.588 18.321 19.000 -0.153 0.000 0.819 319 A HN 0.497 nan 8.150 nan 0.000 0.442 320 K N 0.458 120.779 120.400 -0.131 0.000 2.057 320 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 320 K C 2.215 178.770 176.600 -0.074 0.000 1.049 320 K CA 1.723 57.948 56.287 -0.104 0.000 0.931 320 K CB -0.209 32.220 32.500 -0.118 0.000 0.714 320 K HN 0.593 nan 8.250 nan 0.000 0.440 321 S N 0.335 115.991 115.700 -0.072 0.000 2.442 321 S HA -0.121 4.348 4.470 -0.002 0.000 0.236 321 S C 1.639 176.212 174.600 -0.046 0.000 1.007 321 S CA 0.783 58.951 58.200 -0.053 0.000 0.965 321 S CB -0.237 62.933 63.200 -0.050 0.000 0.773 321 S HN 0.350 nan 8.310 nan 0.000 0.504 322 R N 0.532 121.000 120.500 -0.053 0.000 2.334 322 R HA 0.295 4.634 4.340 -0.002 0.000 0.216 322 R C 1.395 177.669 176.300 -0.044 0.000 0.905 322 R CA 0.366 56.438 56.100 -0.047 0.000 1.064 322 R CB -0.098 30.171 30.300 -0.051 0.000 1.046 322 R HN 0.553 nan 8.270 nan 0.000 0.508 323 G N 1.565 110.337 108.800 -0.047 0.000 2.160 323 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.251 323 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.251 323 G C -0.175 174.697 174.900 -0.046 0.000 1.008 323 G CA 0.092 45.167 45.100 -0.040 0.000 0.724 323 G HN 0.345 nan 8.290 nan 0.000 0.514 324 Q N -1.034 118.728 119.800 -0.063 0.000 2.297 324 Q HA 0.740 5.078 4.340 -0.002 0.000 0.268 324 Q C 0.551 176.494 176.000 -0.095 0.000 1.045 324 Q CA -0.980 54.778 55.803 -0.074 0.000 0.861 324 Q CB 1.712 30.401 28.738 -0.080 0.000 1.344 324 Q HN 0.327 nan 8.270 nan 0.000 0.452 325 L N 0.776 121.935 121.223 -0.106 0.000 2.418 325 L HA 0.529 4.867 4.340 -0.002 0.000 0.265 325 L C -0.357 176.411 176.870 -0.170 0.000 1.143 325 L CA -0.758 54.000 54.840 -0.137 0.000 0.809 325 L CB 0.925 42.895 42.059 -0.149 0.000 1.124 325 L HN 0.279 nan 8.230 nan 0.000 0.456 326 V N 3.144 122.947 119.914 -0.185 0.000 2.531 326 V HA 0.477 4.596 4.120 -0.002 0.000 0.301 326 V C -0.638 175.356 176.094 -0.167 0.000 1.034 326 V CA -0.336 61.857 62.300 -0.179 0.000 0.865 326 V CB 2.084 33.779 31.823 -0.213 0.000 0.995 326 V HN 0.422 nan 8.190 nan 0.000 0.424 327 V N 8.680 128.498 119.914 -0.161 0.000 2.320 327 V HA 0.380 4.499 4.120 -0.002 0.000 0.268 327 V C -2.341 173.763 176.094 0.017 0.000 1.021 327 V CA -1.598 60.626 62.300 -0.127 0.000 0.813 327 V CB 1.129 32.822 31.823 -0.216 0.000 1.054 327 V HN 0.771 nan 8.190 nan 0.000 0.444 328 P HA -0.018 nan 4.420 nan 0.000 0.269 328 P C 0.145 177.559 177.300 0.189 0.000 1.211 328 P CA 0.213 63.390 63.100 0.128 0.000 0.781 328 P CB 0.349 32.140 31.700 0.150 0.000 0.877 329 H N 1.074 120.210 119.070 0.109 0.000 2.757 329 H HA 0.119 4.674 4.556 -0.003 0.000 0.370 329 H C 0.432 175.837 175.328 0.128 0.000 1.172 329 H CA 0.260 56.378 56.048 0.118 0.000 1.426 329 H CB 0.416 30.210 29.762 0.052 0.000 1.438 329 H HN 0.486 nan 8.280 nan 0.000 0.612 330 G N 1.887 110.477 108.800 -0.350 0.000 2.360 330 G HA2 0.186 4.144 3.960 -0.002 0.000 0.279 330 G HA3 0.186 4.144 3.960 -0.002 0.000 0.279 330 G C -0.209 174.693 174.900 0.003 0.000 1.189 330 G CA -0.344 44.689 45.100 -0.110 0.000 0.941 330 G HN 0.533 nan 8.290 nan 0.000 0.445 331 S N 1.652 117.420 115.700 0.113 0.000 2.809 331 S HA 0.433 4.901 4.470 -0.002 0.000 0.248 331 S C 0.809 175.528 174.600 0.199 0.000 1.071 331 S CA 0.271 58.612 58.200 0.234 0.000 1.059 331 S CB 0.038 63.453 63.200 0.357 0.000 0.923 331 S HN 1.094 nan 8.310 nan 0.000 0.516 332 S N 1.278 116.924 115.700 -0.091 0.000 3.525 332 S HA -0.261 4.208 4.470 -0.002 0.000 0.629 332 S C 1.531 175.698 174.600 -0.721 0.000 2.621 332 S CA 1.503 59.551 58.200 -0.253 0.000 3.752 332 S CB -1.393 61.914 63.200 0.178 0.000 0.260 332 S HN 1.120 nan 8.310 nan 0.000 1.214 333 V N 0.185 119.894 119.914 -0.343 0.000 2.568 333 V HA -0.117 4.002 4.120 -0.002 0.000 0.253 333 V C 1.917 177.933 176.094 -0.131 0.000 1.072 333 V CA 2.716 64.939 62.300 -0.129 0.000 1.084 333 V CB -1.608 30.163 31.823 -0.088 0.000 0.676 333 V HN 0.737 nan 8.190 nan 0.000 0.469 334 Y N 1.392 121.581 120.300 -0.184 0.000 2.274 334 Y HA -0.045 4.504 4.550 -0.003 0.000 0.290 334 Y C 2.933 178.799 175.900 -0.058 0.000 1.145 334 Y CA 1.500 59.354 58.100 -0.410 0.000 1.203 334 Y CB -0.861 37.330 38.460 -0.449 0.000 0.984 334 Y HN 0.264 nan 8.280 nan 0.000 0.533 335 S N -1.559 114.183 115.700 0.069 0.000 2.404 335 S HA -0.094 4.375 4.470 -0.002 0.000 0.223 335 S C 1.651 176.327 174.600 0.126 0.000 1.040 335 S CA 0.526 58.780 58.200 0.090 0.000 0.957 335 S CB -0.243 63.014 63.200 0.094 0.000 0.826 335 S HN 0.465 nan 8.310 nan 0.000 0.491 336 H N 1.711 120.883 119.070 0.170 0.000 2.289 336 H HA -0.097 4.457 4.556 -0.003 0.000 0.294 336 H C 1.977 177.282 175.328 -0.038 0.000 1.095 336 H CA 1.695 57.791 56.048 0.080 0.000 1.256 336 H CB -0.996 28.830 29.762 0.107 0.000 1.359 336 H HN 0.528 nan 8.280 nan 0.000 0.487 337 H N -0.165 119.020 119.070 0.191 0.000 2.456 337 H HA 0.025 4.579 4.556 -0.003 0.000 0.296 337 H C 2.107 177.398 175.328 -0.062 0.000 1.079 337 H CA 0.913 57.035 56.048 0.123 0.000 1.322 337 H CB 0.186 30.081 29.762 0.222 0.000 1.388 337 H HN 0.397 nan 8.280 nan 0.000 0.538 338 A N 0.823 123.612 122.820 -0.051 0.000 1.871 338 A HA -0.060 4.258 4.320 -0.002 0.000 0.211 338 A C 2.653 179.646 177.584 -0.984 0.000 1.207 338 A CA 1.169 52.931 52.037 -0.460 0.000 0.620 338 A CB -0.861 17.965 19.000 -0.290 0.000 0.860 338 A HN 0.263 nan 8.150 nan 0.000 0.450 339 V N -1.401 118.165 119.914 -0.580 0.000 2.594 339 V HA -0.151 3.968 4.120 -0.002 0.000 0.253 339 V C 2.117 177.997 176.094 -0.356 0.000 1.069 339 V CA 1.971 63.989 62.300 -0.470 0.000 1.082 339 V CB -0.782 30.961 31.823 -0.132 0.000 0.680 339 V HN 0.459 nan 8.190 nan 0.000 0.469 340 I N 1.960 122.334 120.570 -0.326 0.000 2.830 340 I HA -0.136 4.032 4.170 -0.002 0.000 0.263 340 I C 2.278 178.246 176.117 -0.247 0.000 1.230 340 I CA 1.685 62.806 61.300 -0.297 0.000 1.480 340 I CB -0.004 37.751 38.000 -0.408 0.000 1.095 340 I HN 0.645 nan 8.210 nan 0.000 0.455 341 T N -2.471 111.912 114.554 -0.285 0.000 3.086 341 T HA 0.139 4.487 4.350 -0.002 0.000 0.250 341 T C 0.323 175.051 174.700 0.047 0.000 1.074 341 T CA -0.272 61.750 62.100 -0.129 0.000 0.988 341 T CB -0.295 68.511 68.868 -0.104 0.000 0.988 341 T HN -0.038 nan 8.240 nan 0.000 0.530 342 F N 3.712 123.630 119.950 -0.053 0.000 2.390 342 F HA 0.390 4.917 4.527 -0.000 0.000 0.361 342 F C 1.882 177.644 175.800 -0.064 0.000 1.124 342 F CA -1.775 56.189 58.000 -0.060 0.000 1.149 342 F CB 0.933 39.888 39.000 -0.075 0.000 1.160 342 F HN 0.170 nan 8.300 nan 0.000 0.501 343 T N -1.762 112.874 114.554 0.137 0.000 3.007 343 T HA -0.184 4.164 4.350 -0.002 0.000 0.270 343 T C 1.490 176.210 174.700 0.032 0.000 1.107 343 T CA 1.282 63.415 62.100 0.055 0.000 1.118 343 T CB -0.207 68.681 68.868 0.033 0.000 0.889 343 T HN 0.331 nan 8.240 nan 0.000 0.506 344 N N 1.006 119.726 118.700 0.033 0.000 2.398 344 N HA 0.068 4.807 4.740 -0.002 0.000 0.188 344 N C -0.438 175.042 175.510 -0.050 0.000 1.122 344 N CA 0.341 53.370 53.050 -0.034 0.000 0.866 344 N CB 0.113 38.529 38.487 -0.118 0.000 0.970 344 N HN 0.393 nan 8.380 nan 0.000 0.462 345 T N 1.543 116.099 114.554 0.003 0.000 3.250 345 T HA 0.230 4.578 4.350 -0.002 0.000 0.391 345 T C -2.122 172.505 174.700 -0.121 0.000 1.502 345 T CA -1.141 60.904 62.100 -0.092 0.000 1.320 345 T CB 1.855 70.746 68.868 0.038 0.000 1.102 345 T HN 0.095 nan 8.240 nan 0.000 0.610 346 P HA 0.050 nan 4.420 nan 0.000 0.234 346 P C -0.083 177.336 177.300 0.198 0.000 1.167 346 P CA 0.497 63.632 63.100 0.058 0.000 0.763 346 P CB -0.191 31.629 31.700 0.199 0.000 0.835 347 F N -3.648 116.368 119.950 0.110 0.000 2.741 347 F HA 0.745 5.270 4.527 -0.003 0.000 0.311 347 F C -0.766 175.090 175.800 0.092 0.000 1.149 347 F CA -1.328 56.731 58.000 0.099 0.000 0.930 347 F CB 0.585 39.777 39.000 0.320 0.000 1.312 347 F HN -0.319 nan 8.300 nan 0.000 0.450 348 S N -0.666 115.140 115.700 0.177 0.000 2.806 348 S HA 0.557 5.026 4.470 -0.002 0.000 0.306 348 S C -1.856 172.879 174.600 0.226 0.000 1.167 348 S CA -0.609 57.665 58.200 0.123 0.000 0.847 348 S CB 1.828 64.950 63.200 -0.130 0.000 1.216 348 S HN 0.951 nan 8.310 nan 0.000 0.532 349 E N 0.337 120.641 120.200 0.172 0.000 2.227 349 E HA 0.541 4.890 4.350 -0.002 0.000 0.268 349 E C -1.928 174.777 176.600 0.175 0.000 0.907 349 E CA -0.593 55.681 56.400 -0.210 0.000 0.786 349 E CB 1.266 30.771 29.700 -0.325 0.000 1.191 349 E HN 0.445 nan 8.360 nan 0.000 0.411 350 F N 5.021 124.867 119.950 -0.174 0.000 2.536 350 F HA 0.344 4.870 4.527 -0.003 0.000 0.322 350 F C -1.671 173.979 175.800 -0.250 0.000 1.144 350 F CA -1.060 56.832 58.000 -0.180 0.000 0.924 350 F CB 1.257 40.136 39.000 -0.201 0.000 1.181 350 F HN 0.433 nan 8.300 nan 0.000 0.438 351 L N 7.022 127.745 121.223 -0.833 0.000 2.319 351 L HA 0.406 4.745 4.340 -0.002 0.000 0.280 351 L C -0.532 175.906 176.870 -0.721 0.000 1.099 351 L CA -0.130 54.337 54.840 -0.621 0.000 0.828 351 L CB 0.733 42.520 42.059 -0.453 0.000 1.150 351 L HN 0.541 nan 8.230 nan 0.000 0.442 352 M N 5.140 124.522 119.600 -0.364 0.000 2.725 352 M HA 0.121 4.600 4.480 -0.002 0.000 0.322 352 M C 1.109 177.316 176.300 -0.155 0.000 1.393 352 M CA 0.024 55.205 55.300 -0.200 0.000 1.452 352 M CB -0.428 32.117 32.600 -0.092 0.000 1.242 352 M HN 0.760 nan 8.290 nan 0.000 0.487 353 T N -2.229 112.216 114.554 -0.180 0.000 3.308 353 T HA 0.035 4.383 4.350 -0.002 0.000 0.255 353 T C 0.816 175.485 174.700 -0.052 0.000 1.162 353 T CA -0.140 61.890 62.100 -0.116 0.000 1.031 353 T CB -0.119 68.674 68.868 -0.124 0.000 0.973 353 T HN 0.437 nan 8.240 nan 0.000 0.544 354 S N 1.766 117.448 115.700 -0.030 0.000 2.513 354 S HA 0.338 4.807 4.470 -0.002 0.000 0.276 354 S C -1.437 173.160 174.600 -0.005 0.000 1.254 354 S CA -1.606 56.593 58.200 -0.001 0.000 1.053 354 S CB 1.099 64.313 63.200 0.023 0.000 0.958 354 S HN 0.033 nan 8.310 nan 0.000 0.491 355 P HA -0.129 nan 4.420 nan 0.000 0.218 355 P C 0.600 177.901 177.300 0.002 0.000 1.150 355 P CA 1.160 64.259 63.100 -0.001 0.000 0.841 355 P CB 0.192 31.893 31.700 0.002 0.000 0.784 356 D N -2.970 117.434 120.400 0.007 0.000 2.474 356 D HA 0.038 4.676 4.640 -0.002 0.000 0.213 356 D C -0.638 175.671 176.300 0.015 0.000 1.120 356 D CA -0.027 53.979 54.000 0.010 0.000 0.836 356 D CB 0.365 41.171 40.800 0.011 0.000 1.019 356 D HN -0.047 nan 8.370 nan 0.000 0.507 357 C N 0.723 120.032 119.300 0.015 0.000 3.443 357 C HA -0.102 4.356 4.460 -0.002 0.000 0.300 357 C C 1.258 176.273 174.990 0.040 0.000 1.072 357 C CA 0.401 59.432 59.018 0.022 0.000 2.449 357 C CB -2.603 25.144 27.740 0.012 0.000 1.474 357 C HN 0.298 nan 8.230 nan 0.000 0.523 358 S N -2.095 113.636 115.700 0.052 0.000 2.546 358 S HA 0.171 4.639 4.470 -0.002 0.000 0.282 358 S C 0.482 175.126 174.600 0.072 0.000 1.074 358 S CA 0.613 58.847 58.200 0.057 0.000 1.254 358 S CB 0.838 64.059 63.200 0.036 0.000 1.103 358 S HN 0.973 nan 8.310 nan 0.000 0.589 359 T N 0.480 115.082 114.554 0.080 0.000 2.924 359 T HA 0.650 4.998 4.350 -0.002 0.000 0.291 359 T C -0.417 174.365 174.700 0.137 0.000 1.045 359 T CA -0.828 61.324 62.100 0.086 0.000 1.015 359 T CB 1.121 70.025 68.868 0.060 0.000 1.103 359 T HN -0.114 nan 8.240 nan 0.000 0.496 360 M N 2.934 122.608 119.600 0.124 0.000 2.435 360 M HA 0.315 4.794 4.480 -0.002 0.000 0.344 360 M C 0.167 176.566 176.300 0.164 0.000 1.329 360 M CA -0.106 55.292 55.300 0.164 0.000 1.320 360 M CB -0.277 32.339 32.600 0.027 0.000 1.309 360 M HN 0.706 nan 8.290 nan 0.000 0.451 361 R N 3.907 124.540 120.500 0.220 0.000 2.460 361 R HA 0.552 4.890 4.340 -0.002 0.000 0.303 361 R C -2.647 173.776 176.300 0.206 0.000 0.968 361 R CA -1.414 54.779 56.100 0.155 0.000 0.889 361 R CB 1.352 31.705 30.300 0.088 0.000 1.123 361 R HN 0.206 nan 8.270 nan 0.000 0.455 362 P HA -0.076 nan 4.420 nan 0.000 0.264 362 P C -0.086 177.262 177.300 0.080 0.000 1.183 362 P CA 0.218 63.424 63.100 0.176 0.000 0.763 362 P CB 0.697 32.489 31.700 0.153 0.000 0.807 363 Q N 2.063 121.860 119.800 -0.005 0.000 2.061 363 Q HA -0.165 4.174 4.340 -0.002 0.000 0.204 363 Q C 0.625 176.469 176.000 -0.260 0.000 0.984 363 Q CA 1.685 57.323 55.803 -0.275 0.000 0.846 363 Q CB -0.202 28.250 28.738 -0.477 0.000 0.902 363 Q HN 0.424 nan 8.270 nan 0.000 0.421 364 F N 0.845 120.840 119.950 0.076 0.000 2.664 364 F HA 0.164 4.689 4.527 -0.003 0.000 0.301 364 F C 0.010 175.867 175.800 0.095 0.000 1.126 364 F CA -0.474 57.587 58.000 0.102 0.000 1.373 364 F CB -0.117 38.971 39.000 0.146 0.000 1.042 364 F HN 0.043 nan 8.300 nan 0.000 0.535 365 D N 1.919 122.435 120.400 0.194 0.000 2.488 365 D HA 0.004 4.642 4.640 -0.002 0.000 0.238 365 D C -1.453 174.925 176.300 0.131 0.000 1.138 365 D CA -0.869 53.219 54.000 0.147 0.000 0.873 365 D CB 0.920 41.779 40.800 0.100 0.000 1.183 365 D HN 0.026 nan 8.370 nan 0.000 0.458 366 P HA 0.109 nan 4.420 nan 0.000 0.274 366 P C 1.162 178.525 177.300 0.104 0.000 1.352 366 P CA -0.223 62.935 63.100 0.098 0.000 0.947 366 P CB 0.225 31.962 31.700 0.062 0.000 1.437 367 I N -0.028 120.624 120.570 0.136 0.000 2.423 367 I HA -0.126 4.042 4.170 -0.002 0.000 0.254 367 I C 0.425 176.631 176.117 0.148 0.000 1.151 367 I CA 1.206 62.578 61.300 0.121 0.000 1.421 367 I CB -0.300 37.790 38.000 0.151 0.000 1.079 367 I HN -0.141 nan 8.210 nan 0.000 0.431 368 L N 0.722 122.068 121.223 0.204 0.000 2.295 368 L HA 0.393 4.732 4.340 -0.002 0.000 0.285 368 L C -0.553 176.419 176.870 0.171 0.000 1.035 368 L CA -0.132 54.848 54.840 0.232 0.000 0.806 368 L CB 1.343 43.562 42.059 0.266 0.000 1.214 368 L HN -0.079 nan 8.230 nan 0.000 0.426 369 L N 3.891 125.209 121.223 0.159 0.000 2.309 369 L HA 0.390 4.728 4.340 -0.002 0.000 0.282 369 L C 0.645 177.589 176.870 0.123 0.000 1.036 369 L CA -0.603 54.304 54.840 0.112 0.000 0.806 369 L CB 0.838 42.940 42.059 0.073 0.000 1.220 369 L HN 0.766 nan 8.230 nan 0.000 0.429 370 N N 1.369 120.129 118.700 0.101 0.000 2.776 370 N HA -0.221 4.518 4.740 -0.002 0.000 0.249 370 N C 0.029 175.608 175.510 0.114 0.000 1.111 370 N CA 0.793 53.901 53.050 0.096 0.000 0.711 370 N CB -0.676 37.867 38.487 0.093 0.000 1.065 370 N HN 0.757 nan 8.380 nan 0.000 0.556 371 E N 0.830 121.107 120.200 0.129 0.000 2.324 371 E HA 0.184 4.532 4.350 -0.002 0.000 0.271 371 E C -1.964 174.715 176.600 0.133 0.000 1.028 371 E CA -1.402 55.087 56.400 0.149 0.000 0.890 371 E CB 0.648 30.458 29.700 0.183 0.000 1.004 371 E HN 0.245 nan 8.360 nan 0.000 0.431 372 P HA 0.110 nan 4.420 nan 0.000 0.276 372 P C -0.901 176.440 177.300 0.069 0.000 1.252 372 P CA -0.426 62.726 63.100 0.086 0.000 0.802 372 P CB 1.174 32.922 31.700 0.080 0.000 1.035 373 V N -3.064 116.821 119.914 -0.049 0.000 3.078 373 V HA 0.623 4.741 4.120 -0.002 0.000 0.311 373 V C -2.916 172.944 176.094 -0.391 0.000 1.138 373 V CA -2.966 59.209 62.300 -0.208 0.000 1.007 373 V CB 1.110 32.847 31.823 -0.143 0.000 1.045 373 V HN 0.299 nan 8.190 nan 0.000 0.432 374 P HA 0.425 nan 4.420 nan 0.000 0.271 374 P C -0.984 176.042 177.300 -0.457 0.000 1.218 374 P CA -0.076 62.642 63.100 -0.636 0.000 0.780 374 P CB 0.988 32.115 31.700 -0.954 0.000 0.901 375 V N 4.163 123.885 119.914 -0.320 0.000 2.443 375 V HA 0.268 4.386 4.120 -0.002 0.000 0.293 375 V C 0.088 176.035 176.094 -0.245 0.000 1.021 375 V CA -0.565 61.585 62.300 -0.249 0.000 0.848 375 V CB 1.042 32.769 31.823 -0.159 0.000 0.998 375 V HN 0.660 nan 8.190 nan 0.000 0.424 376 N N 3.826 122.358 118.700 -0.280 0.000 2.747 376 N HA -0.193 4.545 4.740 -0.002 0.000 0.249 376 N C 1.124 176.444 175.510 -0.316 0.000 1.107 376 N CA 1.518 54.419 53.050 -0.249 0.000 0.707 376 N CB -1.083 37.313 38.487 -0.151 0.000 1.054 376 N HN 1.588 nan 8.380 nan 0.000 0.555 377 G N -0.876 107.584 108.800 -0.566 0.000 2.153 377 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.252 377 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.252 377 G C 0.092 174.936 174.900 -0.094 0.000 0.994 377 G CA 0.980 45.715 45.100 -0.608 0.000 0.698 377 G HN 0.686 nan 8.290 nan 0.000 0.521 378 R N -1.279 119.173 120.500 -0.080 0.000 2.799 378 R HA 0.784 5.122 4.340 -0.002 0.000 0.270 378 R C -0.888 175.439 176.300 0.046 0.000 1.010 378 R CA -1.059 55.096 56.100 0.092 0.000 0.916 378 R CB 1.676 31.979 30.300 0.005 0.000 1.228 378 R HN 0.136 nan 8.270 nan 0.000 0.469 379 I N 1.533 122.173 120.570 0.116 0.000 2.468 379 I HA 0.212 4.380 4.170 -0.002 0.000 0.284 379 I C -0.225 175.882 176.117 -0.016 0.000 1.038 379 I CA -0.706 60.602 61.300 0.014 0.000 1.083 379 I CB 1.629 39.605 38.000 -0.039 0.000 1.223 379 I HN 0.505 nan 8.210 nan 0.000 0.443 380 H N 6.757 125.773 119.070 -0.090 0.000 2.679 380 H HA 0.119 4.674 4.556 -0.002 0.000 0.369 380 H C 0.715 175.963 175.328 -0.133 0.000 1.178 380 H CA 0.346 56.334 56.048 -0.101 0.000 1.419 380 H CB 1.605 31.323 29.762 -0.073 0.000 1.458 380 H HN 0.684 nan 8.280 nan 0.000 0.605 381 K N 0.917 120.973 120.400 -0.573 0.000 2.211 381 K HA -0.130 4.189 4.320 -0.002 0.000 0.203 381 K C 1.837 178.397 176.600 -0.067 0.000 1.050 381 K CA 1.435 57.467 56.287 -0.427 0.000 0.945 381 K CB -0.080 32.067 32.500 -0.589 0.000 0.732 381 K HN 0.464 nan 8.250 nan 0.000 0.451 382 S N 1.150 116.996 115.700 0.243 0.000 2.419 382 S HA -0.117 4.352 4.470 -0.002 0.000 0.235 382 S C 2.029 176.717 174.600 0.147 0.000 1.019 382 S CA 1.174 59.519 58.200 0.242 0.000 0.982 382 S CB -0.725 62.627 63.200 0.253 0.000 0.789 382 S HN 0.173 nan 8.310 nan 0.000 0.490 383 V N 1.692 121.675 119.914 0.115 0.000 2.515 383 V HA 0.011 4.130 4.120 -0.002 0.000 0.250 383 V C 2.154 178.299 176.094 0.085 0.000 1.058 383 V CA 1.402 63.745 62.300 0.072 0.000 1.064 383 V CB -0.776 31.068 31.823 0.034 0.000 0.675 383 V HN 0.530 nan 8.190 nan 0.000 0.461 384 L N -0.763 120.496 121.223 0.060 0.000 2.592 384 L HA 0.160 4.498 4.340 -0.002 0.000 0.227 384 L C 0.457 177.503 176.870 0.293 0.000 1.127 384 L CA 0.131 55.032 54.840 0.101 0.000 0.884 384 L CB -0.225 41.693 42.059 -0.235 0.000 1.065 384 L HN 0.206 nan 8.230 nan 0.000 0.457 385 D N 2.900 123.447 120.400 0.244 0.000 2.671 385 D HA 0.143 4.782 4.640 -0.002 0.000 0.228 385 D C 0.060 176.433 176.300 0.123 0.000 1.102 385 D CA 0.596 54.712 54.000 0.193 0.000 1.044 385 D CB 0.108 40.998 40.800 0.151 0.000 1.113 385 D HN 0.310 nan 8.370 nan 0.000 0.480 386 K N 0.570 121.053 120.400 0.139 0.000 2.532 386 K HA 0.404 4.722 4.320 -0.002 0.000 0.265 386 K C -2.841 173.792 176.600 0.055 0.000 0.948 386 K CA -2.027 54.316 56.287 0.094 0.000 0.842 386 K CB 2.239 34.810 32.500 0.118 0.000 1.392 386 K HN -0.189 nan 8.250 nan 0.000 0.436 387 P HA -0.112 nan 4.420 nan 0.000 0.264 387 P C 0.607 177.874 177.300 -0.054 0.000 1.183 387 P CA 1.292 64.376 63.100 -0.026 0.000 0.763 387 P CB 0.423 32.121 31.700 -0.003 0.000 0.807 388 G N 2.675 111.388 108.800 -0.145 0.000 2.622 388 G HA2 -0.346 3.612 3.960 -0.002 0.000 0.307 388 G HA3 -0.346 3.612 3.960 -0.002 0.000 0.307 388 G C 0.430 174.995 174.900 -0.557 0.000 1.226 388 G CA 0.241 45.168 45.100 -0.288 0.000 0.997 388 G HN 0.440 nan 8.290 nan 0.000 0.551 389 F N 3.110 122.908 119.950 -0.254 0.000 2.693 389 F HA 0.437 4.962 4.527 -0.003 0.000 0.303 389 F C 2.152 177.855 175.800 -0.162 0.000 1.097 389 F CA 1.012 58.725 58.000 -0.478 0.000 1.330 389 F CB 0.304 39.063 39.000 -0.401 0.000 1.067 389 F HN 1.453 nan 8.300 nan 0.000 0.565 390 G N 1.142 109.987 108.800 0.075 0.000 2.203 390 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.263 390 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.263 390 G C 0.098 175.090 174.900 0.152 0.000 1.012 390 G CA 0.504 45.689 45.100 0.142 0.000 0.749 390 G HN 0.518 nan 8.290 nan 0.000 0.512 391 V N -4.742 115.269 119.914 0.161 0.000 3.126 391 V HA 0.981 5.100 4.120 -0.002 0.000 0.314 391 V C -0.303 176.008 176.094 0.362 0.000 1.138 391 V CA -1.437 60.988 62.300 0.208 0.000 1.034 391 V CB 2.139 34.060 31.823 0.163 0.000 1.075 391 V HN 0.273 nan 8.190 nan 0.000 0.442 392 E N 0.781 121.194 120.200 0.356 0.000 2.343 392 E HA 0.550 4.898 4.350 -0.002 0.000 0.270 392 E C -1.604 175.049 176.600 0.088 0.000 0.895 392 E CA -1.039 55.529 56.400 0.279 0.000 0.767 392 E CB 2.781 32.544 29.700 0.104 0.000 1.248 392 E HN 0.690 nan 8.360 nan 0.000 0.440 393 L N 2.604 123.507 121.223 -0.534 0.000 2.410 393 L HA 0.165 4.503 4.340 -0.002 0.000 0.273 393 L C -0.226 176.456 176.870 -0.313 0.000 1.152 393 L CA -0.038 54.377 54.840 -0.709 0.000 0.855 393 L CB 0.235 41.552 42.059 -1.237 0.000 1.129 393 L HN 0.413 nan 8.230 nan 0.000 0.463 394 N N 4.017 122.608 118.700 -0.182 0.000 2.602 394 N HA 0.140 4.879 4.740 -0.002 0.000 0.238 394 N C 0.357 175.759 175.510 -0.179 0.000 1.084 394 N CA 0.008 52.984 53.050 -0.123 0.000 0.952 394 N CB 0.160 38.623 38.487 -0.041 0.000 1.244 394 N HN 0.584 nan 8.380 nan 0.000 0.512 395 R N 1.183 121.550 120.500 -0.221 0.000 2.343 395 R HA 0.041 4.379 4.340 -0.002 0.000 0.202 395 R C -0.202 175.986 176.300 -0.186 0.000 1.023 395 R CA 0.391 56.334 56.100 -0.263 0.000 1.084 395 R CB 0.286 30.420 30.300 -0.276 0.000 0.956 395 R HN 0.453 nan 8.270 nan 0.000 0.478 396 D N -0.332 119.989 120.400 -0.131 0.000 2.368 396 D HA 0.061 4.699 4.640 -0.002 0.000 0.218 396 D C 0.089 176.341 176.300 -0.080 0.000 1.112 396 D CA 0.106 54.051 54.000 -0.092 0.000 0.834 396 D CB 0.310 41.072 40.800 -0.063 0.000 0.953 396 D HN 0.148 nan 8.370 nan 0.000 0.505 397 C N 0.301 119.542 119.300 -0.099 0.000 2.396 397 C HA 0.214 4.672 4.460 -0.002 0.000 0.359 397 C C 1.377 176.312 174.990 -0.093 0.000 1.307 397 C CA -0.716 58.258 59.018 -0.074 0.000 2.392 397 C CB 0.195 27.897 27.740 -0.064 0.000 2.245 397 C HN 0.263 nan 8.230 nan 0.000 0.615 398 N N 1.243 119.898 118.700 -0.074 0.000 3.210 398 N HA 0.127 4.865 4.740 -0.002 0.000 0.314 398 N C -0.851 174.568 175.510 -0.152 0.000 1.291 398 N CA -0.150 52.843 53.050 -0.095 0.000 1.202 398 N CB -0.167 38.279 38.487 -0.068 0.000 1.475 398 N HN 0.435 nan 8.380 nan 0.000 0.554 399 L N 1.398 122.521 121.223 -0.165 0.000 2.410 399 L HA 0.198 4.537 4.340 -0.002 0.000 0.273 399 L C 0.507 177.292 176.870 -0.142 0.000 1.152 399 L CA 0.138 54.870 54.840 -0.180 0.000 0.855 399 L CB 0.367 42.234 42.059 -0.319 0.000 1.129 399 L HN 0.084 nan 8.230 nan 0.000 0.463 400 K N 3.182 123.443 120.400 -0.231 0.000 2.259 400 K HA 0.420 4.739 4.320 -0.002 0.000 0.252 400 K C -0.684 175.949 176.600 0.055 0.000 0.936 400 K CA -1.001 55.140 56.287 -0.243 0.000 0.810 400 K CB 2.334 34.351 32.500 -0.806 0.000 1.143 400 K HN 0.258 nan 8.250 nan 0.000 0.427 401 R N 3.766 124.327 120.500 0.101 0.000 2.471 401 R HA 0.218 4.556 4.340 -0.002 0.000 0.292 401 R C -1.526 174.752 176.300 -0.038 0.000 1.192 401 R CA -1.409 54.683 56.100 -0.014 0.000 1.257 401 R CB 0.243 30.526 30.300 -0.028 0.000 1.130 401 R HN 0.352 nan 8.270 nan 0.000 0.558 402 P HA -0.095 nan 4.420 nan 0.000 0.217 402 P C -0.652 176.289 177.300 -0.597 0.000 1.151 402 P CA 1.212 64.115 63.100 -0.329 0.000 0.828 402 P CB 0.254 31.691 31.700 -0.438 0.000 0.788 403 Y N -0.785 119.526 120.300 0.019 0.000 2.576 403 Y HA 0.507 5.055 4.550 -0.002 0.000 0.346 403 Y C 0.743 176.611 175.900 -0.054 0.000 1.018 403 Y CA -0.856 57.227 58.100 -0.029 0.000 1.050 403 Y CB 1.715 40.130 38.460 -0.075 0.000 1.280 403 Y HN -0.108 nan 8.280 nan 0.000 0.474 404 S N 0.297 116.077 115.700 0.133 0.000 2.685 404 S HA 0.803 5.272 4.470 -0.002 0.000 0.282 404 S C -1.440 173.232 174.600 0.121 0.000 1.159 404 S CA -0.654 57.589 58.200 0.073 0.000 0.833 404 S CB 2.667 65.860 63.200 -0.011 0.000 1.151 404 S HN 0.993 nan 8.310 nan 0.000 0.485 405 H N 0.000 119.034 119.070 -0.060 0.000 2.539 405 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 405 H CA 0.000 56.008 56.048 -0.068 0.000 1.023 405 H CB 0.000 29.708 29.762 -0.090 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496