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 3nbq_1_C DATA FIRST_RESID 16 DATA SEQUENCE DCPVRLLNPN IAKMKEDILY HFNLTTSRHN FPALFGDVKF VCVGGSPSRM DATA SEQUENCE KAFIRCVGAE LGLDCPGRDY PNICAGTDRY AMYKVGPVLS VSHGMGIPSI DATA SEQUENCE SIMLHELIKL LYYARCSNVT IIRIGTSGGI GLEPGTVVIT EQAVDTCFKA DATA SEQUENCE EFEQIVLGKR VIRKTDLNKK LVQELLLCSA ELSEFTTVVG NTMCTLDFYE DATA SEQUENCE GQGRLDGALC SYTEKDKQAY LEAAYAAGVR NIEMESSVFA AMCSACGLQA DATA SEQUENCE AVVCVTLLNR LEGDQISSPR NVLSEYQQRP QRLVSYFIKK KLS 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.297 176.300 -0.004 0.000 2.045 16 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 16 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 17 C N 3.077 122.370 119.300 -0.010 0.000 2.301 17 C HA 0.763 5.223 4.460 -0.000 0.000 0.313 17 C C -2.530 172.454 174.990 -0.011 0.000 1.121 17 C CA -1.670 57.341 59.018 -0.013 0.000 1.507 17 C CB -0.094 27.633 27.740 -0.021 0.000 1.975 17 C HN 0.144 nan 8.230 nan 0.000 0.425 18 P HA 0.174 nan 4.420 nan 0.000 0.275 18 P C -0.462 176.848 177.300 0.017 0.000 1.228 18 P CA -0.072 63.039 63.100 0.018 0.000 0.786 18 P CB 0.607 32.332 31.700 0.042 0.000 0.927 19 V N 4.195 124.124 119.914 0.026 0.000 2.529 19 V HA 0.055 4.175 4.120 -0.000 0.000 0.292 19 V C 1.122 177.258 176.094 0.069 0.000 1.028 19 V CA 0.435 62.747 62.300 0.021 0.000 1.074 19 V CB -0.773 31.060 31.823 0.016 0.000 0.958 19 V HN 0.604 nan 8.190 nan 0.000 0.481 20 R N 5.353 125.840 120.500 -0.022 0.000 2.803 20 R HA 0.841 5.181 4.340 -0.000 0.000 0.276 20 R C -1.481 174.694 176.300 -0.209 0.000 0.978 20 R CA -1.006 55.036 56.100 -0.097 0.000 0.939 20 R CB 1.690 31.944 30.300 -0.076 0.000 1.179 20 R HN 0.483 nan 8.270 nan 0.000 0.472 21 L N 2.007 123.011 121.223 -0.364 0.000 2.330 21 L HA 0.458 4.798 4.340 -0.000 0.000 0.271 21 L C 0.054 176.795 176.870 -0.215 0.000 1.013 21 L CA -1.123 53.530 54.840 -0.311 0.000 0.816 21 L CB 1.856 43.656 42.059 -0.431 0.000 1.287 21 L HN 0.528 nan 8.230 nan 0.000 0.435 22 L N 2.386 123.524 121.223 -0.142 0.000 3.047 22 L HA 0.350 4.690 4.340 -0.000 0.000 0.242 22 L C -0.416 176.410 176.870 -0.073 0.000 1.315 22 L CA 0.006 54.789 54.840 -0.095 0.000 1.042 22 L CB -0.261 41.757 42.059 -0.068 0.000 1.420 22 L HN 0.496 nan 8.230 nan 0.000 0.517 23 N N 0.928 119.572 118.700 -0.093 0.000 2.607 23 N HA 0.275 5.015 4.740 -0.000 0.000 0.271 23 N C -1.767 173.709 175.510 -0.058 0.000 1.142 23 N CA -1.445 51.569 53.050 -0.061 0.000 0.810 23 N CB 1.899 40.355 38.487 -0.050 0.000 1.306 23 N HN -0.161 nan 8.380 nan 0.000 0.536 24 P HA -0.090 nan 4.420 nan 0.000 0.219 24 P C 0.314 177.615 177.300 0.002 0.000 1.146 24 P CA 0.966 64.056 63.100 -0.018 0.000 0.808 24 P CB 0.403 32.097 31.700 -0.010 0.000 0.779 25 N N -0.376 118.327 118.700 0.005 0.000 2.550 25 N HA -0.031 4.709 4.740 -0.000 0.000 0.186 25 N C 1.561 177.099 175.510 0.047 0.000 1.110 25 N CA 0.536 53.599 53.050 0.022 0.000 0.912 25 N CB -0.132 38.364 38.487 0.016 0.000 0.968 25 N HN 0.216 nan 8.380 nan 0.000 0.448 26 I N 1.059 121.661 120.570 0.053 0.000 2.277 26 I HA -0.075 4.095 4.170 -0.000 0.000 0.243 26 I C 2.366 178.581 176.117 0.164 0.000 1.094 26 I CA 0.505 61.876 61.300 0.118 0.000 1.393 26 I CB -1.267 36.792 38.000 0.099 0.000 1.078 26 I HN -0.006 nan 8.210 nan 0.000 0.417 27 A N 0.984 123.886 122.820 0.136 0.000 1.972 27 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 27 A C 2.205 179.846 177.584 0.096 0.000 1.169 27 A CA 1.220 53.340 52.037 0.139 0.000 0.635 27 A CB -0.502 18.568 19.000 0.117 0.000 0.810 27 A HN 0.351 nan 8.150 nan 0.000 0.446 28 K N -0.968 119.476 120.400 0.073 0.000 2.360 28 K HA -0.008 4.312 4.320 -0.000 0.000 0.201 28 K C 0.149 176.783 176.600 0.056 0.000 1.046 28 K CA 0.464 56.784 56.287 0.054 0.000 0.945 28 K CB -0.237 32.287 32.500 0.040 0.000 0.750 28 K HN 0.505 nan 8.250 nan 0.000 0.464 29 M N 0.866 120.512 119.600 0.075 0.000 2.146 29 M HA 0.066 4.546 4.480 -0.000 0.000 0.357 29 M C 1.014 177.350 176.300 0.060 0.000 1.261 29 M CA 0.052 55.395 55.300 0.070 0.000 1.106 29 M CB 1.258 33.915 32.600 0.095 0.000 1.612 29 M HN -0.106 nan 8.290 nan 0.000 0.470 30 K N 1.216 121.642 120.400 0.042 0.000 2.001 30 K HA -0.029 4.291 4.320 -0.000 0.000 0.208 30 K C 0.273 176.886 176.600 0.023 0.000 1.048 30 K CA 1.112 57.417 56.287 0.030 0.000 0.932 30 K CB 0.317 32.831 32.500 0.023 0.000 0.715 30 K HN 0.548 nan 8.250 nan 0.000 0.437 31 E N 0.324 120.541 120.200 0.028 0.000 2.359 31 E HA 0.226 4.576 4.350 -0.000 0.000 0.266 31 E C -1.534 175.096 176.600 0.049 0.000 0.920 31 E CA -0.563 55.853 56.400 0.025 0.000 0.788 31 E CB 2.021 31.738 29.700 0.029 0.000 1.279 31 E HN -0.031 nan 8.360 nan 0.000 0.438 32 D N 1.113 121.548 120.400 0.057 0.000 2.788 32 D HA 0.381 5.021 4.640 -0.000 0.000 0.247 32 D C -1.073 175.324 176.300 0.163 0.000 1.236 32 D CA -0.458 53.611 54.000 0.116 0.000 0.898 32 D CB 0.868 41.764 40.800 0.160 0.000 1.401 32 D HN 0.283 nan 8.370 nan 0.000 0.549 33 I N 4.292 124.961 120.570 0.165 0.000 2.306 33 I HA 0.213 4.383 4.170 -0.000 0.000 0.288 33 I C 0.400 176.652 176.117 0.225 0.000 1.036 33 I CA -0.650 60.771 61.300 0.201 0.000 1.221 33 I CB 1.070 39.177 38.000 0.178 0.000 1.385 33 I HN 0.250 nan 8.210 nan 0.000 0.472 34 L N 7.063 128.440 121.223 0.257 0.000 2.451 34 L HA -0.031 4.309 4.340 -0.000 0.000 0.272 34 L C 1.241 178.239 176.870 0.214 0.000 1.258 34 L CA -0.032 54.940 54.840 0.220 0.000 1.132 34 L CB -0.764 41.453 42.059 0.264 0.000 1.361 34 L HN 0.666 nan 8.230 nan 0.000 0.438 35 Y N 2.441 122.777 120.300 0.060 0.000 2.114 35 Y HA -0.330 4.220 4.550 0.000 0.000 0.282 35 Y C 2.205 178.064 175.900 -0.069 0.000 1.165 35 Y CA 2.179 60.252 58.100 -0.045 0.000 1.148 35 Y CB -0.140 38.213 38.460 -0.178 0.000 0.972 35 Y HN 0.551 nan 8.280 nan 0.000 0.504 36 H N -1.989 117.015 119.070 -0.110 0.000 2.462 36 H HA -0.039 4.518 4.556 0.000 0.000 0.292 36 H C 1.541 176.938 175.328 0.116 0.000 1.049 36 H CA 1.480 57.451 56.048 -0.128 0.000 1.334 36 H CB -0.358 29.448 29.762 0.074 0.000 1.404 36 H HN 0.282 nan 8.280 nan 0.000 0.544 37 F N 0.422 120.486 119.950 0.189 0.000 2.710 37 F HA 0.056 4.583 4.527 0.000 0.000 0.298 37 F C 1.030 176.873 175.800 0.072 0.000 1.137 37 F CA 0.201 58.280 58.000 0.131 0.000 1.444 37 F CB -0.558 38.496 39.000 0.090 0.000 1.111 37 F HN 0.110 nan 8.300 nan 0.000 0.580 38 N N 1.176 120.004 118.700 0.213 0.000 2.725 38 N HA -0.237 4.503 4.740 -0.000 0.000 0.251 38 N C -1.136 174.513 175.510 0.232 0.000 1.031 38 N CA 0.475 53.618 53.050 0.155 0.000 0.720 38 N CB -1.309 37.232 38.487 0.091 0.000 0.930 38 N HN 0.275 nan 8.380 nan 0.000 0.543 39 L N -0.637 120.765 121.223 0.298 0.000 2.388 39 L HA 0.666 5.006 4.340 -0.000 0.000 0.264 39 L C 0.562 177.718 176.870 0.478 0.000 0.998 39 L CA -0.733 54.316 54.840 0.349 0.000 0.817 39 L CB 2.283 44.486 42.059 0.240 0.000 1.338 39 L HN 0.244 nan 8.230 nan 0.000 0.414 40 T N -4.132 110.785 114.554 0.606 0.000 2.906 40 T HA 0.300 4.650 4.350 -0.000 0.000 0.295 40 T C 0.801 175.734 174.700 0.388 0.000 1.075 40 T CA -0.019 62.333 62.100 0.419 0.000 1.005 40 T CB 1.714 70.715 68.868 0.222 0.000 1.136 40 T HN 0.705 nan 8.240 nan 0.000 0.498 41 T N -0.677 114.032 114.554 0.258 0.000 3.007 41 T HA -0.072 4.278 4.350 -0.000 0.000 0.270 41 T C 1.980 176.657 174.700 -0.038 0.000 1.107 41 T CA 1.292 63.462 62.100 0.117 0.000 1.118 41 T CB -0.676 68.144 68.868 -0.081 0.000 0.889 41 T HN 0.760 nan 8.240 nan 0.000 0.506 42 S N 2.029 117.711 115.700 -0.030 0.000 2.355 42 S HA 0.090 4.560 4.470 -0.000 0.000 0.216 42 S C 2.153 176.655 174.600 -0.163 0.000 1.037 42 S CA -0.234 57.918 58.200 -0.080 0.000 0.955 42 S CB -0.412 62.758 63.200 -0.049 0.000 0.877 42 S HN 0.384 nan 8.310 nan 0.000 0.488 43 R N 1.178 121.543 120.500 -0.225 0.000 2.241 43 R HA 0.090 4.430 4.340 -0.000 0.000 0.224 43 R C -0.199 175.634 176.300 -0.777 0.000 1.101 43 R CA 0.880 56.693 56.100 -0.478 0.000 0.995 43 R CB -0.193 29.769 30.300 -0.564 0.000 0.870 43 R HN 0.648 nan 8.270 nan 0.000 0.463 44 H N -1.995 116.918 119.070 -0.263 0.000 2.895 44 H HA 0.223 4.779 4.556 0.000 0.000 0.373 44 H C -1.128 173.846 175.328 -0.590 0.000 1.174 44 H CA -1.022 54.770 56.048 -0.427 0.000 1.144 44 H CB 1.204 30.650 29.762 -0.527 0.000 1.793 44 H HN -0.176 nan 8.280 nan 0.000 0.551 45 N N 2.045 120.542 118.700 -0.337 0.000 2.817 45 N HA 0.162 4.902 4.740 -0.000 0.000 0.234 45 N C -0.226 175.165 175.510 -0.200 0.000 1.066 45 N CA -0.325 52.568 53.050 -0.262 0.000 0.926 45 N CB -0.008 38.398 38.487 -0.136 0.000 1.176 45 N HN 0.512 nan 8.380 nan 0.000 0.506 46 F N 2.425 122.437 119.950 0.102 0.000 2.091 46 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 46 F C -0.416 175.443 175.800 0.099 0.000 1.103 46 F CA 0.784 58.884 58.000 0.168 0.000 1.228 46 F CB -1.206 37.998 39.000 0.340 0.000 0.984 46 F HN 0.431 nan 8.300 nan 0.000 0.477 47 P HA -0.158 nan 4.420 nan 0.000 0.223 47 P C 0.785 178.130 177.300 0.075 0.000 1.144 47 P CA 1.958 65.141 63.100 0.138 0.000 0.783 47 P CB -0.094 31.657 31.700 0.086 0.000 0.771 48 A N -2.188 120.649 122.820 0.028 0.000 2.192 48 A HA 0.176 4.496 4.320 -0.000 0.000 0.208 48 A C 1.914 179.457 177.584 -0.069 0.000 1.220 48 A CA 0.028 52.057 52.037 -0.014 0.000 0.900 48 A CB -0.798 18.185 19.000 -0.029 0.000 0.937 48 A HN 0.028 nan 8.150 nan 0.000 0.487 49 L N -1.546 119.584 121.223 -0.156 0.000 1.988 49 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 49 L C 1.216 177.841 176.870 -0.409 0.000 1.071 49 L CA 1.439 56.028 54.840 -0.418 0.000 0.744 49 L CB -0.343 41.246 42.059 -0.784 0.000 0.893 49 L HN 0.429 nan 8.230 nan 0.000 0.433 50 F N -0.978 119.054 119.950 0.137 0.000 2.708 50 F HA 0.283 4.810 4.527 -0.000 0.000 0.300 50 F C 1.751 177.601 175.800 0.083 0.000 1.118 50 F CA -0.240 57.828 58.000 0.113 0.000 1.307 50 F CB -0.492 38.586 39.000 0.130 0.000 0.986 50 F HN -0.128 nan 8.300 nan 0.000 0.522 51 G N 0.412 109.320 108.800 0.180 0.000 2.421 51 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 51 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 51 G C 1.393 176.350 174.900 0.095 0.000 1.143 51 G CA 1.009 46.182 45.100 0.122 0.000 0.784 51 G HN 0.389 nan 8.290 nan 0.000 0.541 52 D N 0.532 120.992 120.400 0.099 0.000 2.347 52 D HA -0.024 4.616 4.640 -0.000 0.000 0.215 52 D C 1.070 177.428 176.300 0.097 0.000 0.976 52 D CA -0.166 53.885 54.000 0.085 0.000 0.884 52 D CB -0.669 40.179 40.800 0.080 0.000 0.915 52 D HN 0.116 nan 8.370 nan 0.000 0.526 53 V N 1.375 121.366 119.914 0.129 0.000 2.509 53 V HA -0.041 4.079 4.120 -0.000 0.000 0.297 53 V C 1.300 177.414 176.094 0.033 0.000 1.014 53 V CA 0.596 62.969 62.300 0.121 0.000 1.127 53 V CB 0.800 32.709 31.823 0.143 0.000 0.925 53 V HN 0.128 nan 8.190 nan 0.000 0.480 54 K N 3.741 124.139 120.400 -0.004 0.000 2.511 54 K HA 0.297 4.617 4.320 -0.000 0.000 0.209 54 K C -0.319 175.942 176.600 -0.566 0.000 1.301 54 K CA 0.458 56.575 56.287 -0.283 0.000 0.967 54 K CB 0.863 33.143 32.500 -0.367 0.000 1.109 54 K HN 0.529 nan 8.250 nan 0.000 0.561 55 F N 0.767 120.772 119.950 0.092 0.000 2.529 55 F HA 0.406 4.933 4.527 -0.000 0.000 0.320 55 F C -0.178 175.692 175.800 0.117 0.000 1.118 55 F CA -1.187 56.887 58.000 0.123 0.000 0.915 55 F CB 1.963 41.057 39.000 0.156 0.000 1.161 55 F HN -0.452 nan 8.300 nan 0.000 0.445 56 V N 2.384 122.445 119.914 0.246 0.000 2.487 56 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 56 V C -0.898 175.272 176.094 0.127 0.000 1.028 56 V CA -0.849 61.544 62.300 0.155 0.000 0.860 56 V CB 1.855 33.723 31.823 0.074 0.000 0.991 56 V HN 0.965 nan 8.190 nan 0.000 0.427 57 C N 6.813 126.135 119.300 0.037 0.000 2.345 57 C HA 0.879 5.339 4.460 -0.000 0.000 0.323 57 C C -0.152 174.749 174.990 -0.148 0.000 1.276 57 C CA -0.286 58.630 59.018 -0.169 0.000 1.543 57 C CB 0.341 27.669 27.740 -0.686 0.000 2.211 57 C HN 0.927 nan 8.230 nan 0.000 0.493 58 V N 4.245 124.095 119.914 -0.108 0.000 2.769 58 V HA 1.079 5.199 4.120 -0.000 0.000 0.312 58 V C -0.101 175.953 176.094 -0.065 0.000 1.061 58 V CA 0.228 62.517 62.300 -0.018 0.000 0.931 58 V CB 1.360 33.263 31.823 0.133 0.000 1.010 58 V HN 1.404 nan 8.190 nan 0.000 0.433 59 G N 1.434 110.148 108.800 -0.142 0.000 2.632 59 G HA2 0.552 4.512 3.960 -0.000 0.000 0.292 59 G HA3 0.552 4.512 3.960 -0.000 0.000 0.292 59 G C 0.408 174.864 174.900 -0.740 0.000 1.465 59 G CA -0.010 44.881 45.100 -0.349 0.000 0.824 59 G HN 1.275 nan 8.290 nan 0.000 0.509 60 G N 0.020 108.352 108.800 -0.780 0.000 2.476 60 G HA2 0.058 4.018 3.960 -0.000 0.000 0.218 60 G HA3 0.058 4.018 3.960 -0.000 0.000 0.218 60 G C 1.169 175.917 174.900 -0.253 0.000 1.164 60 G CA 1.767 46.518 45.100 -0.582 0.000 0.768 60 G HN 1.489 nan 8.290 nan 0.000 0.560 61 S N 0.573 116.180 115.700 -0.154 0.000 2.480 61 S HA 0.481 4.951 4.470 -0.000 0.000 0.286 61 S C -1.250 173.350 174.600 -0.000 0.000 1.180 61 S CA -1.370 56.797 58.200 -0.054 0.000 1.075 61 S CB 2.060 65.238 63.200 -0.037 0.000 0.996 61 S HN -0.063 nan 8.310 nan 0.000 0.487 62 P HA -0.121 nan 4.420 nan 0.000 0.215 62 P C 1.637 179.035 177.300 0.164 0.000 1.153 62 P CA 1.448 64.633 63.100 0.142 0.000 0.853 62 P CB -0.044 31.733 31.700 0.127 0.000 0.788 63 S N -0.318 115.429 115.700 0.079 0.000 2.387 63 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 63 S C 2.156 176.757 174.600 0.002 0.000 1.026 63 S CA 0.891 59.111 58.200 0.033 0.000 0.972 63 S CB -0.890 62.322 63.200 0.019 0.000 0.814 63 S HN -0.047 nan 8.310 nan 0.000 0.477 64 R N 1.422 121.927 120.500 0.009 0.000 2.096 64 R HA 0.093 4.433 4.340 -0.000 0.000 0.235 64 R C 2.045 178.367 176.300 0.035 0.000 1.127 64 R CA 1.789 57.895 56.100 0.008 0.000 0.968 64 R CB -0.801 29.493 30.300 -0.011 0.000 0.861 64 R HN 0.345 nan 8.270 nan 0.000 0.440 65 M N 0.578 120.211 119.600 0.055 0.000 2.254 65 M HA 0.008 4.488 4.480 -0.000 0.000 0.265 65 M C 1.992 178.323 176.300 0.052 0.000 1.066 65 M CA 1.437 56.808 55.300 0.118 0.000 1.123 65 M CB -0.849 31.851 32.600 0.166 0.000 1.388 65 M HN 0.215 nan 8.290 nan 0.000 0.425 66 K N 0.270 120.557 120.400 -0.188 0.000 2.062 66 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 66 K C 1.990 178.394 176.600 -0.326 0.000 1.051 66 K CA 1.197 57.096 56.287 -0.648 0.000 0.941 66 K CB 0.045 32.096 32.500 -0.747 0.000 0.719 66 K HN 0.210 nan 8.250 nan 0.000 0.440 67 A N 0.932 123.663 122.820 -0.147 0.000 1.917 67 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 67 A C 1.983 179.524 177.584 -0.072 0.000 1.182 67 A CA 1.613 53.598 52.037 -0.087 0.000 0.633 67 A CB -0.834 18.151 19.000 -0.025 0.000 0.819 67 A HN 0.530 nan 8.150 nan 0.000 0.448 68 F N -0.317 119.550 119.950 -0.138 0.000 2.146 68 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 68 F C 1.838 177.543 175.800 -0.158 0.000 1.096 68 F CA 1.561 59.498 58.000 -0.106 0.000 1.275 68 F CB -0.194 38.773 39.000 -0.055 0.000 1.008 68 F HN 0.186 nan 8.300 nan 0.000 0.480 69 I N 0.888 121.352 120.570 -0.177 0.000 2.286 69 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 69 I C 2.411 178.115 176.117 -0.689 0.000 1.115 69 I CA 1.467 62.532 61.300 -0.392 0.000 1.392 69 I CB -0.505 37.303 38.000 -0.320 0.000 1.065 69 I HN 0.056 nan 8.210 nan 0.000 0.418 70 R N -0.979 119.135 120.500 -0.642 0.000 2.092 70 R HA -0.184 4.156 4.340 -0.000 0.000 0.231 70 R C 2.503 178.631 176.300 -0.286 0.000 1.119 70 R CA 1.523 57.339 56.100 -0.474 0.000 0.970 70 R CB -1.097 29.066 30.300 -0.227 0.000 0.864 70 R HN 0.496 nan 8.270 nan 0.000 0.440 71 C N 0.265 119.377 119.300 -0.315 0.000 2.442 71 C HA -0.070 4.390 4.460 -0.000 0.000 0.279 71 C C 2.617 177.415 174.990 -0.320 0.000 1.237 71 C CA 0.699 59.553 59.018 -0.273 0.000 1.722 71 C CB -0.802 26.775 27.740 -0.272 0.000 2.056 71 C HN 0.307 nan 8.230 nan 0.000 0.469 72 V N 1.386 120.977 119.914 -0.538 0.000 2.392 72 V HA -0.084 4.036 4.120 -0.000 0.000 0.249 72 V C 2.697 178.652 176.094 -0.233 0.000 1.059 72 V CA 2.353 64.390 62.300 -0.439 0.000 1.051 72 V CB -1.356 30.108 31.823 -0.598 0.000 0.658 72 V HN 0.782 nan 8.190 nan 0.000 0.455 73 G N -0.702 107.972 108.800 -0.211 0.000 2.446 73 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 73 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 73 G C 1.773 176.666 174.900 -0.011 0.000 1.168 73 G CA 1.120 46.195 45.100 -0.042 0.000 0.771 73 G HN 0.627 nan 8.290 nan 0.000 0.551 74 A N 0.777 123.573 122.820 -0.039 0.000 1.858 74 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 74 A C 2.216 179.778 177.584 -0.036 0.000 1.190 74 A CA 1.945 53.968 52.037 -0.023 0.000 0.617 74 A CB -0.460 18.523 19.000 -0.028 0.000 0.827 74 A HN 0.298 nan 8.150 nan 0.000 0.443 75 E N 0.052 120.213 120.200 -0.064 0.000 2.114 75 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 75 E C 1.827 178.389 176.600 -0.062 0.000 1.008 75 E CA 1.258 57.621 56.400 -0.061 0.000 0.810 75 E CB -0.423 29.226 29.700 -0.085 0.000 0.739 75 E HN 0.669 nan 8.360 nan 0.000 0.456 76 L N -0.459 120.724 121.223 -0.067 0.000 2.591 76 L HA 0.090 4.430 4.340 -0.000 0.000 0.228 76 L C 1.277 178.131 176.870 -0.026 0.000 1.133 76 L CA 0.421 55.229 54.840 -0.054 0.000 0.880 76 L CB -0.162 41.866 42.059 -0.051 0.000 1.033 76 L HN 0.237 nan 8.230 nan 0.000 0.450 77 G N 0.630 109.421 108.800 -0.016 0.000 2.160 77 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.251 77 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.251 77 G C 0.468 175.373 174.900 0.009 0.000 1.008 77 G CA 0.138 45.236 45.100 -0.004 0.000 0.724 77 G HN 0.359 nan 8.290 nan 0.000 0.514 78 L N -0.168 121.069 121.223 0.023 0.000 2.818 78 L HA 0.305 4.645 4.340 -0.000 0.000 0.243 78 L C 0.666 177.572 176.870 0.059 0.000 1.185 78 L CA -0.262 54.603 54.840 0.042 0.000 0.988 78 L CB 0.552 42.649 42.059 0.064 0.000 1.292 78 L HN 0.129 nan 8.230 nan 0.000 0.519 79 D N 1.378 121.809 120.400 0.051 0.000 2.483 79 D HA 0.113 4.753 4.640 -0.000 0.000 0.220 79 D C 0.281 176.591 176.300 0.016 0.000 1.173 79 D CA -0.273 53.762 54.000 0.059 0.000 0.964 79 D CB 0.287 41.119 40.800 0.053 0.000 1.046 79 D HN 0.292 nan 8.370 nan 0.000 0.517 80 C N 3.731 123.024 119.300 -0.012 0.000 2.534 80 C HA 0.672 5.132 4.460 -0.000 0.000 0.385 80 C C -1.795 173.177 174.990 -0.030 0.000 1.264 80 C CA -1.608 57.394 59.018 -0.027 0.000 2.342 80 C CB 0.468 28.182 27.740 -0.043 0.000 2.564 80 C HN 0.455 nan 8.230 nan 0.000 0.603 81 P HA 0.305 nan 4.420 nan 0.000 0.265 81 P C 1.042 178.324 177.300 -0.030 0.000 1.193 81 P CA 1.858 64.946 63.100 -0.020 0.000 0.765 81 P CB 0.231 31.922 31.700 -0.015 0.000 0.823 82 G N 3.734 112.520 108.800 -0.023 0.000 4.148 82 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.221 82 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.221 82 G C 0.477 175.352 174.900 -0.041 0.000 1.373 82 G CA 0.089 45.174 45.100 -0.025 0.000 0.940 82 G HN 0.669 nan 8.290 nan 0.000 0.610 83 R N 2.290 122.747 120.500 -0.073 0.000 2.679 83 R HA 0.422 4.762 4.340 -0.000 0.000 0.268 83 R C 0.545 176.730 176.300 -0.193 0.000 1.044 83 R CA 0.520 56.551 56.100 -0.115 0.000 1.105 83 R CB 0.391 30.610 30.300 -0.134 0.000 0.989 83 R HN 0.715 nan 8.270 nan 0.000 0.447 84 D N 0.852 121.148 120.400 -0.172 0.000 2.564 84 D HA 0.094 4.734 4.640 -0.000 0.000 0.273 84 D C -0.846 175.262 176.300 -0.319 0.000 1.192 84 D CA -0.411 53.498 54.000 -0.152 0.000 1.080 84 D CB 0.403 41.216 40.800 0.021 0.000 1.160 84 D HN 0.374 nan 8.370 nan 0.000 0.607 85 Y N -0.675 119.653 120.300 0.048 0.000 2.328 85 Y HA 0.378 4.928 4.550 -0.000 0.000 0.333 85 Y C -1.948 174.089 175.900 0.227 0.000 0.958 85 Y CA -2.107 56.063 58.100 0.117 0.000 1.167 85 Y CB 2.029 40.541 38.460 0.087 0.000 1.151 85 Y HN 0.091 nan 8.280 nan 0.000 0.470 86 P HA 0.017 nan 4.420 nan 0.000 0.280 86 P C -0.493 176.957 177.300 0.251 0.000 1.244 86 P CA -0.437 62.812 63.100 0.249 0.000 0.784 86 P CB 0.983 32.764 31.700 0.136 0.000 0.913 87 N N 3.044 121.840 118.700 0.160 0.000 2.423 87 N HA 0.004 4.744 4.740 -0.000 0.000 0.275 87 N C 1.216 176.670 175.510 -0.092 0.000 1.283 87 N CA 0.167 53.126 53.050 -0.151 0.000 0.932 87 N CB -0.394 38.048 38.487 -0.076 0.000 1.185 87 N HN 0.323 nan 8.380 nan 0.000 0.483 88 I N 1.409 121.900 120.570 -0.131 0.000 2.335 88 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 88 I C 0.981 177.074 176.117 -0.040 0.000 1.129 88 I CA 0.808 62.090 61.300 -0.031 0.000 1.402 88 I CB -0.059 37.956 38.000 0.026 0.000 1.069 88 I HN 0.503 nan 8.210 nan 0.000 0.424 89 C N 1.956 121.200 119.300 -0.095 0.000 2.336 89 C HA 0.589 5.049 4.460 -0.000 0.000 0.332 89 C C 1.238 176.230 174.990 0.003 0.000 1.375 89 C CA -1.337 57.667 59.018 -0.023 0.000 1.785 89 C CB -2.129 25.607 27.740 -0.007 0.000 2.407 89 C HN 0.335 nan 8.230 nan 0.000 0.562 90 A N 0.408 123.232 122.820 0.007 0.000 2.407 90 A HA 0.505 4.825 4.320 -0.000 0.000 0.248 90 A C 1.323 178.930 177.584 0.037 0.000 1.082 90 A CA 0.916 52.968 52.037 0.025 0.000 0.785 90 A CB -0.268 18.753 19.000 0.036 0.000 1.020 90 A HN 1.660 nan 8.150 nan 0.000 0.489 91 G N 0.922 109.742 108.800 0.032 0.000 2.132 91 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.234 91 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.234 91 G C 0.148 175.059 174.900 0.018 0.000 0.989 91 G CA 0.417 45.534 45.100 0.029 0.000 0.676 91 G HN 1.558 nan 8.290 nan 0.000 0.522 92 T N -0.280 114.282 114.554 0.014 0.000 2.885 92 T HA 0.517 4.867 4.350 -0.000 0.000 0.322 92 T C -0.655 174.042 174.700 -0.006 0.000 1.387 92 T CA 0.036 62.133 62.100 -0.005 0.000 1.041 92 T CB 1.819 70.692 68.868 0.007 0.000 1.287 92 T HN 0.285 nan 8.240 nan 0.000 0.491 93 D N 0.059 120.441 120.400 -0.030 0.000 2.623 93 D HA 0.148 4.788 4.640 -0.000 0.000 0.252 93 D C 1.140 177.385 176.300 -0.093 0.000 1.294 93 D CA -0.485 53.493 54.000 -0.036 0.000 0.824 93 D CB 0.355 41.141 40.800 -0.023 0.000 1.070 93 D HN 0.144 nan 8.370 nan 0.000 0.487 94 R N -0.143 120.271 120.500 -0.144 0.000 2.055 94 R HA 0.127 4.467 4.340 -0.000 0.000 0.221 94 R C -0.103 175.847 176.300 -0.583 0.000 1.154 94 R CA 0.873 56.725 56.100 -0.413 0.000 0.975 94 R CB -0.192 29.849 30.300 -0.431 0.000 0.869 94 R HN 0.219 nan 8.270 nan 0.000 0.437 95 Y N -0.958 119.417 120.300 0.126 0.000 2.504 95 Y HA 0.593 5.143 4.550 0.000 0.000 0.344 95 Y C -0.375 175.540 175.900 0.025 0.000 1.023 95 Y CA -1.332 56.843 58.100 0.126 0.000 1.020 95 Y CB 1.761 40.405 38.460 0.306 0.000 1.282 95 Y HN 0.061 nan 8.280 nan 0.000 0.454 96 A N 3.846 126.729 122.820 0.105 0.000 2.320 96 A HA 0.916 5.236 4.320 -0.000 0.000 0.334 96 A C -0.897 176.514 177.584 -0.288 0.000 1.147 96 A CA -0.765 51.197 52.037 -0.125 0.000 0.820 96 A CB 1.455 20.407 19.000 -0.080 0.000 1.218 96 A HN 0.825 nan 8.150 nan 0.000 0.482 97 M N 1.735 120.974 119.600 -0.601 0.000 2.322 97 M HA 0.580 5.060 4.480 -0.000 0.000 0.286 97 M C -2.222 173.693 176.300 -0.641 0.000 1.111 97 M CA -0.292 54.706 55.300 -0.504 0.000 0.941 97 M CB 1.594 33.934 32.600 -0.434 0.000 1.671 97 M HN 0.787 nan 8.290 nan 0.000 0.470 98 Y N 1.829 122.152 120.300 0.040 0.000 2.633 98 Y HA 0.728 5.278 4.550 0.000 0.000 0.339 98 Y C -0.705 175.271 175.900 0.126 0.000 1.045 98 Y CA -0.905 57.254 58.100 0.098 0.000 1.098 98 Y CB 1.814 40.322 38.460 0.081 0.000 1.296 98 Y HN 0.541 nan 8.280 nan 0.000 0.494 99 K N 0.803 121.412 120.400 0.348 0.000 2.565 99 K HA 0.650 4.970 4.320 -0.000 0.000 0.251 99 K C -2.491 174.289 176.600 0.300 0.000 0.956 99 K CA -0.626 55.833 56.287 0.286 0.000 0.809 99 K CB 2.343 35.017 32.500 0.289 0.000 1.267 99 K HN 0.544 nan 8.250 nan 0.000 0.438 100 V N 5.084 125.139 119.914 0.236 0.000 2.445 100 V HA 0.616 4.736 4.120 -0.000 0.000 0.283 100 V C 0.326 176.518 176.094 0.163 0.000 1.014 100 V CA 0.970 63.408 62.300 0.231 0.000 0.852 100 V CB 0.514 32.490 31.823 0.254 0.000 1.021 100 V HN 1.138 nan 8.190 nan 0.000 0.435 101 G N 8.419 117.307 108.800 0.147 0.000 2.583 101 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.292 101 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.292 101 G C -1.588 173.403 174.900 0.152 0.000 1.203 101 G CA 0.285 45.460 45.100 0.124 0.000 0.987 101 G HN 0.678 nan 8.290 nan 0.000 0.554 102 P HA 0.329 nan 4.420 nan 0.000 0.255 102 P C 0.071 177.533 177.300 0.270 0.000 1.301 102 P CA 0.352 63.573 63.100 0.202 0.000 0.817 102 P CB 0.090 31.920 31.700 0.216 0.000 1.259 103 V N 1.272 121.335 119.914 0.248 0.000 2.435 103 V HA 0.322 4.442 4.120 -0.000 0.000 0.290 103 V C 0.142 176.381 176.094 0.242 0.000 1.030 103 V CA -0.847 61.620 62.300 0.279 0.000 0.881 103 V CB 1.885 33.851 31.823 0.238 0.000 0.983 103 V HN -0.070 nan 8.190 nan 0.000 0.445 104 L N 3.892 125.251 121.223 0.228 0.000 2.334 104 L HA 0.748 5.088 4.340 -0.000 0.000 0.276 104 L C 0.008 176.983 176.870 0.175 0.000 1.014 104 L CA 0.379 55.320 54.840 0.167 0.000 0.815 104 L CB 2.190 44.290 42.059 0.068 0.000 1.268 104 L HN 0.682 nan 8.230 nan 0.000 0.428 105 S N 3.187 118.991 115.700 0.175 0.000 2.552 105 S HA 0.844 5.314 4.470 -0.000 0.000 0.314 105 S C -1.348 173.311 174.600 0.098 0.000 1.099 105 S CA -0.491 57.816 58.200 0.177 0.000 1.070 105 S CB 0.949 64.350 63.200 0.334 0.000 0.998 105 S HN 0.399 nan 8.310 nan 0.000 0.474 106 V N 4.141 124.074 119.914 0.032 0.000 2.709 106 V HA 0.635 4.755 4.120 -0.000 0.000 0.308 106 V C 0.172 176.286 176.094 0.034 0.000 1.062 106 V CA -0.960 61.335 62.300 -0.009 0.000 0.901 106 V CB 1.861 33.646 31.823 -0.063 0.000 1.003 106 V HN 0.932 nan 8.190 nan 0.000 0.425 107 S N 1.779 117.523 115.700 0.073 0.000 2.646 107 S HA 0.593 5.063 4.470 -0.000 0.000 0.276 107 S C 0.214 174.951 174.600 0.228 0.000 1.222 107 S CA 0.161 58.402 58.200 0.068 0.000 1.014 107 S CB 1.108 64.365 63.200 0.094 0.000 0.991 107 S HN 1.235 nan 8.310 nan 0.000 0.533 108 H N -0.714 118.485 119.070 0.213 0.000 3.650 108 H HA 0.491 5.047 4.556 -0.000 0.000 0.260 108 H C 0.851 176.340 175.328 0.268 0.000 1.194 108 H CA -0.258 55.945 56.048 0.258 0.000 1.135 108 H CB -0.508 29.291 29.762 0.061 0.000 1.612 108 H HN 1.253 nan 8.280 nan 0.000 0.703 109 G N 1.169 110.100 108.800 0.218 0.000 2.698 109 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.233 109 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.233 109 G C -0.393 174.652 174.900 0.241 0.000 1.352 109 G CA -0.131 45.074 45.100 0.175 0.000 0.879 109 G HN 0.412 nan 8.290 nan 0.000 0.567 110 M N 1.376 121.064 119.600 0.147 0.000 2.129 110 M HA 0.563 5.043 4.480 -0.000 0.000 0.348 110 M C 0.645 177.014 176.300 0.114 0.000 1.116 110 M CA 0.825 56.199 55.300 0.123 0.000 1.022 110 M CB 1.195 33.829 32.600 0.057 0.000 1.599 110 M HN 2.470 nan 8.290 nan 0.000 0.449 111 G N 2.049 110.911 108.800 0.104 0.000 2.662 111 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 111 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 111 G C 0.206 175.132 174.900 0.043 0.000 1.271 111 G CA -0.846 44.298 45.100 0.075 0.000 0.816 111 G HN 0.759 nan 8.290 nan 0.000 0.608 112 I N 1.087 121.682 120.570 0.042 0.000 2.118 112 I HA -0.161 4.009 4.170 -0.000 0.000 0.241 112 I C 0.281 176.427 176.117 0.048 0.000 1.070 112 I CA 2.359 63.676 61.300 0.029 0.000 1.327 112 I CB -0.911 37.154 38.000 0.108 0.000 1.034 112 I HN 0.458 nan 8.210 nan 0.000 0.405 113 P HA -0.168 nan 4.420 nan 0.000 0.215 113 P C 1.885 179.230 177.300 0.075 0.000 1.153 113 P CA 1.581 64.731 63.100 0.083 0.000 0.853 113 P CB 0.005 31.753 31.700 0.081 0.000 0.788 114 S N -1.296 114.459 115.700 0.092 0.000 2.368 114 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 114 S C 1.845 176.552 174.600 0.177 0.000 1.029 114 S CA 0.685 58.980 58.200 0.157 0.000 0.988 114 S CB -0.899 62.404 63.200 0.173 0.000 0.838 114 S HN -0.001 nan 8.310 nan 0.000 0.462 115 I N 1.263 121.862 120.570 0.049 0.000 2.439 115 I HA -0.119 4.051 4.170 -0.000 0.000 0.251 115 I C 2.388 178.444 176.117 -0.101 0.000 1.139 115 I CA 1.488 62.737 61.300 -0.086 0.000 1.438 115 I CB -0.342 37.434 38.000 -0.373 0.000 1.085 115 I HN 0.518 nan 8.210 nan 0.000 0.427 116 S N 1.154 116.817 115.700 -0.063 0.000 2.368 116 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 116 S C 1.999 176.600 174.600 0.002 0.000 1.030 116 S CA 1.242 59.406 58.200 -0.060 0.000 0.999 116 S CB -0.895 62.320 63.200 0.024 0.000 0.844 116 S HN 0.519 nan 8.310 nan 0.000 0.459 117 I N 1.251 121.824 120.570 0.005 0.000 2.163 117 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 117 I C 2.965 178.943 176.117 -0.233 0.000 1.085 117 I CA 1.873 63.129 61.300 -0.073 0.000 1.347 117 I CB -0.435 37.444 38.000 -0.202 0.000 1.044 117 I HN 0.372 nan 8.210 nan 0.000 0.408 118 M N 0.902 120.266 119.600 -0.392 0.000 2.080 118 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 118 M C 2.363 178.475 176.300 -0.314 0.000 1.068 118 M CA 2.072 56.970 55.300 -0.669 0.000 1.109 118 M CB -0.504 31.625 32.600 -0.785 0.000 1.342 118 M HN 0.210 nan 8.290 nan 0.000 0.405 119 L N -0.936 120.160 121.223 -0.212 0.000 2.017 119 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 119 L C 2.653 179.407 176.870 -0.193 0.000 1.073 119 L CA 1.143 55.871 54.840 -0.185 0.000 0.745 119 L CB -1.322 40.598 42.059 -0.231 0.000 0.894 119 L HN 0.370 nan 8.230 nan 0.000 0.432 120 H N 0.467 119.441 119.070 -0.160 0.000 2.289 120 H HA -0.230 4.326 4.556 0.000 0.000 0.294 120 H C 2.237 177.476 175.328 -0.149 0.000 1.095 120 H CA 2.184 58.150 56.048 -0.137 0.000 1.256 120 H CB -0.108 29.588 29.762 -0.109 0.000 1.359 120 H HN 0.475 nan 8.280 nan 0.000 0.487 121 E N -0.030 120.112 120.200 -0.096 0.000 2.107 121 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 121 E C 2.338 178.941 176.600 0.004 0.000 0.982 121 E CA 0.373 56.672 56.400 -0.168 0.000 0.809 121 E CB -0.038 29.322 29.700 -0.566 0.000 0.756 121 E HN 0.108 nan 8.360 nan 0.000 0.459 122 L N 1.202 122.480 121.223 0.091 0.000 2.017 122 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 122 L C 2.004 178.848 176.870 -0.044 0.000 1.073 122 L CA 1.575 56.504 54.840 0.149 0.000 0.745 122 L CB -0.260 41.861 42.059 0.105 0.000 0.894 122 L HN 0.093 nan 8.230 nan 0.000 0.432 123 I N -0.594 119.924 120.570 -0.087 0.000 2.226 123 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 123 I C 2.473 178.504 176.117 -0.145 0.000 1.100 123 I CA 1.382 62.609 61.300 -0.121 0.000 1.374 123 I CB -0.413 37.498 38.000 -0.149 0.000 1.057 123 I HN 0.265 nan 8.210 nan 0.000 0.413 124 K N 0.664 120.962 120.400 -0.170 0.000 2.032 124 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 124 K C 2.203 178.535 176.600 -0.448 0.000 1.048 124 K CA 1.475 57.557 56.287 -0.342 0.000 0.927 124 K CB -0.486 31.887 32.500 -0.211 0.000 0.712 124 K HN 0.287 nan 8.250 nan 0.000 0.441 125 L N 1.388 122.461 121.223 -0.249 0.000 2.081 125 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 125 L C 2.013 178.725 176.870 -0.264 0.000 1.080 125 L CA 1.384 56.005 54.840 -0.364 0.000 0.754 125 L CB -0.084 41.783 42.059 -0.320 0.000 0.893 125 L HN 0.171 nan 8.230 nan 0.000 0.433 126 L N -2.032 119.087 121.223 -0.173 0.000 2.270 126 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 126 L C 2.365 179.214 176.870 -0.036 0.000 1.104 126 L CA 0.496 55.289 54.840 -0.078 0.000 0.804 126 L CB -0.625 41.391 42.059 -0.072 0.000 0.937 126 L HN 0.299 nan 8.230 nan 0.000 0.450 127 Y N 0.334 120.499 120.300 -0.225 0.000 2.114 127 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 127 Y C 2.416 178.266 175.900 -0.084 0.000 1.143 127 Y CA 1.479 59.452 58.100 -0.211 0.000 1.135 127 Y CB -0.534 37.717 38.460 -0.348 0.000 0.980 127 Y HN 0.045 nan 8.280 nan 0.000 0.499 128 Y N 0.075 120.265 120.300 -0.183 0.000 2.274 128 Y HA -0.055 4.495 4.550 0.000 0.000 0.290 128 Y C 2.571 178.474 175.900 0.004 0.000 1.145 128 Y CA 0.757 58.772 58.100 -0.142 0.000 1.203 128 Y CB -1.333 37.167 38.460 0.068 0.000 0.984 128 Y HN 0.267 nan 8.280 nan 0.000 0.533 129 A N -0.244 122.690 122.820 0.190 0.000 2.238 129 A HA 0.147 4.467 4.320 -0.000 0.000 0.208 129 A C 1.010 178.653 177.584 0.100 0.000 1.177 129 A CA 0.101 52.279 52.037 0.235 0.000 0.804 129 A CB -0.633 18.558 19.000 0.319 0.000 0.823 129 A HN 0.373 nan 8.150 nan 0.000 0.482 130 R N -2.066 118.431 120.500 -0.005 0.000 3.422 130 R HA -0.169 4.171 4.340 -0.000 0.000 0.267 130 R C -0.394 175.911 176.300 0.009 0.000 1.074 130 R CA 0.678 56.758 56.100 -0.033 0.000 0.718 130 R CB -3.207 27.080 30.300 -0.021 0.000 1.157 130 R HN 0.536 nan 8.270 nan 0.000 0.440 131 C N 0.119 119.430 119.300 0.019 0.000 2.605 131 C HA 0.624 5.084 4.460 -0.000 0.000 0.404 131 C C 1.258 176.251 174.990 0.005 0.000 1.284 131 C CA 0.311 59.340 59.018 0.019 0.000 2.199 131 C CB 1.120 28.871 27.740 0.018 0.000 2.647 131 C HN 0.661 nan 8.230 nan 0.000 0.604 132 S N 1.853 117.547 115.700 -0.010 0.000 2.618 132 S HA 0.484 4.954 4.470 -0.000 0.000 0.277 132 S C -0.640 173.929 174.600 -0.051 0.000 1.138 132 S CA -0.589 57.599 58.200 -0.021 0.000 0.844 132 S CB 0.919 64.113 63.200 -0.009 0.000 1.127 132 S HN 0.825 nan 8.310 nan 0.000 0.474 133 N N -0.146 118.521 118.700 -0.055 0.000 2.699 133 N HA -0.115 4.625 4.740 -0.000 0.000 0.256 133 N C -0.637 174.787 175.510 -0.142 0.000 0.993 133 N CA 0.840 53.841 53.050 -0.083 0.000 0.759 133 N CB -1.688 36.752 38.487 -0.078 0.000 0.906 133 N HN 0.625 nan 8.380 nan 0.000 0.541 134 V N 0.497 120.339 119.914 -0.120 0.000 2.465 134 V HA 0.290 4.410 4.120 -0.000 0.000 0.279 134 V C 0.920 176.942 176.094 -0.120 0.000 1.045 134 V CA -0.229 61.983 62.300 -0.145 0.000 0.938 134 V CB 1.897 33.666 31.823 -0.089 0.000 0.986 134 V HN 0.224 nan 8.190 nan 0.000 0.467 135 T N 6.472 120.940 114.554 -0.144 0.000 2.771 135 T HA 0.616 4.966 4.350 -0.000 0.000 0.281 135 T C -0.416 174.350 174.700 0.111 0.000 0.982 135 T CA -0.101 62.010 62.100 0.018 0.000 0.978 135 T CB 1.176 70.137 68.868 0.155 0.000 0.930 135 T HN 0.553 nan 8.240 nan 0.000 0.447 136 I N 4.389 125.025 120.570 0.110 0.000 2.418 136 I HA 0.572 4.742 4.170 -0.000 0.000 0.287 136 I C -1.420 174.862 176.117 0.274 0.000 1.008 136 I CA -1.101 60.297 61.300 0.163 0.000 1.104 136 I CB 0.717 38.763 38.000 0.078 0.000 1.264 136 I HN 0.613 nan 8.210 nan 0.000 0.438 137 I N 7.358 128.058 120.570 0.218 0.000 2.447 137 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 137 I C -0.237 175.845 176.117 -0.058 0.000 1.023 137 I CA -0.733 60.633 61.300 0.110 0.000 1.083 137 I CB 1.791 39.808 38.000 0.028 0.000 1.245 137 I HN 0.533 nan 8.210 nan 0.000 0.434 138 R N 7.623 127.939 120.500 -0.306 0.000 2.234 138 R HA 0.534 4.874 4.340 -0.000 0.000 0.324 138 R C -0.663 175.467 176.300 -0.283 0.000 1.054 138 R CA -0.397 55.419 56.100 -0.474 0.000 0.912 138 R CB 0.693 30.387 30.300 -1.010 0.000 1.030 138 R HN 0.727 nan 8.270 nan 0.000 0.455 139 I N 1.438 121.876 120.570 -0.219 0.000 2.437 139 I HA 0.864 5.034 4.170 -0.000 0.000 0.298 139 I C 0.069 176.111 176.117 -0.125 0.000 0.984 139 I CA -0.487 60.714 61.300 -0.166 0.000 1.214 139 I CB 2.124 40.022 38.000 -0.171 0.000 1.365 139 I HN 0.760 nan 8.210 nan 0.000 0.469 140 G N 3.269 112.011 108.800 -0.097 0.000 2.348 140 G HA2 0.497 4.457 3.960 -0.000 0.000 0.296 140 G HA3 0.497 4.457 3.960 -0.000 0.000 0.296 140 G C -0.988 173.883 174.900 -0.048 0.000 1.258 140 G CA -0.068 44.994 45.100 -0.064 0.000 0.868 140 G HN 0.887 nan 8.290 nan 0.000 0.488 141 T N -2.077 112.466 114.554 -0.020 0.000 2.940 141 T HA 0.882 5.232 4.350 -0.000 0.000 0.288 141 T C 0.051 174.756 174.700 0.008 0.000 1.045 141 T CA 0.307 62.405 62.100 -0.003 0.000 1.018 141 T CB 1.616 70.498 68.868 0.025 0.000 1.151 141 T HN 2.172 nan 8.240 nan 0.000 0.529 142 S N -0.874 114.831 115.700 0.008 0.000 2.611 142 S HA 0.734 5.204 4.470 -0.000 0.000 0.268 142 S C -0.369 174.228 174.600 -0.005 0.000 1.156 142 S CA -0.809 57.392 58.200 0.002 0.000 0.817 142 S CB 0.989 64.173 63.200 -0.027 0.000 1.122 142 S HN 1.370 nan 8.310 nan 0.000 0.466 143 G N -0.233 108.550 108.800 -0.028 0.000 2.332 143 G HA2 0.601 4.561 3.960 -0.000 0.000 0.310 143 G HA3 0.601 4.561 3.960 -0.000 0.000 0.310 143 G C 0.274 175.145 174.900 -0.048 0.000 1.123 143 G CA -0.360 44.712 45.100 -0.047 0.000 0.873 143 G HN 1.036 nan 8.290 nan 0.000 0.460 144 G N 0.238 109.012 108.800 -0.045 0.000 2.476 144 G HA2 0.501 4.461 3.960 -0.000 0.000 0.269 144 G HA3 0.501 4.461 3.960 -0.000 0.000 0.269 144 G C -0.246 174.638 174.900 -0.027 0.000 1.195 144 G CA -0.609 44.467 45.100 -0.039 0.000 0.843 144 G HN 0.663 nan 8.290 nan 0.000 0.545 145 I N 1.458 122.028 120.570 0.001 0.000 2.437 145 I HA 0.413 4.583 4.170 -0.000 0.000 0.279 145 I C 0.922 177.098 176.117 0.098 0.000 1.028 145 I CA -0.191 61.128 61.300 0.030 0.000 1.142 145 I CB 1.436 39.467 38.000 0.052 0.000 1.266 145 I HN 0.865 nan 8.210 nan 0.000 0.461 146 G N 5.346 114.130 108.800 -0.027 0.000 2.149 146 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.235 146 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.235 146 G C -0.350 174.555 174.900 0.009 0.000 1.018 146 G CA -0.263 44.785 45.100 -0.087 0.000 0.728 146 G HN 0.485 nan 8.290 nan 0.000 0.508 147 L N 0.200 121.423 121.223 0.001 0.000 2.370 147 L HA 0.553 4.893 4.340 -0.000 0.000 0.266 147 L C 0.682 177.529 176.870 -0.038 0.000 1.002 147 L CA -1.298 53.537 54.840 -0.009 0.000 0.818 147 L CB 1.684 43.736 42.059 -0.013 0.000 1.325 147 L HN 0.414 nan 8.230 nan 0.000 0.418 148 E N 1.564 121.738 120.200 -0.043 0.000 2.373 148 E HA 0.257 4.607 4.350 -0.000 0.000 0.267 148 E C -2.528 174.009 176.600 -0.106 0.000 1.032 148 E CA -1.918 54.451 56.400 -0.053 0.000 0.889 148 E CB 0.184 29.862 29.700 -0.036 0.000 0.984 148 E HN 0.189 nan 8.360 nan 0.000 0.425 149 P HA -0.053 nan 4.420 nan 0.000 0.263 149 P C 0.659 177.623 177.300 -0.559 0.000 1.175 149 P CA 1.634 64.603 63.100 -0.219 0.000 0.761 149 P CB 0.396 32.090 31.700 -0.009 0.000 0.794 150 G N 1.182 109.388 108.800 -0.989 0.000 2.175 150 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 150 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 150 G C 0.282 174.877 174.900 -0.509 0.000 0.982 150 G CA 0.009 44.357 45.100 -1.252 0.000 0.641 150 G HN 0.606 nan 8.290 nan 0.000 0.527 151 T N 1.052 115.413 114.554 -0.321 0.000 2.901 151 T HA 0.453 4.803 4.350 -0.000 0.000 0.301 151 T C 0.566 175.166 174.700 -0.166 0.000 1.012 151 T CA 0.034 62.036 62.100 -0.164 0.000 1.135 151 T CB 2.241 71.050 68.868 -0.099 0.000 0.936 151 T HN 0.400 nan 8.240 nan 0.000 0.539 152 V N 4.454 124.304 119.914 -0.107 0.000 2.407 152 V HA 0.309 4.429 4.120 -0.000 0.000 0.278 152 V C 0.098 176.166 176.094 -0.043 0.000 1.037 152 V CA -0.579 61.655 62.300 -0.110 0.000 0.900 152 V CB 1.531 33.279 31.823 -0.124 0.000 0.983 152 V HN 0.670 nan 8.190 nan 0.000 0.459 153 V N 6.754 126.632 119.914 -0.060 0.000 2.398 153 V HA 0.465 4.585 4.120 -0.000 0.000 0.286 153 V C -0.059 176.008 176.094 -0.045 0.000 1.026 153 V CA -0.461 61.811 62.300 -0.047 0.000 0.868 153 V CB 1.624 33.412 31.823 -0.057 0.000 0.982 153 V HN 0.657 nan 8.190 nan 0.000 0.443 154 I N 3.879 124.429 120.570 -0.033 0.000 2.304 154 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 154 I C 0.672 176.765 176.117 -0.041 0.000 1.018 154 I CA -0.018 61.259 61.300 -0.039 0.000 1.260 154 I CB 1.228 39.209 38.000 -0.031 0.000 1.390 154 I HN 0.540 nan 8.210 nan 0.000 0.475 155 T N 5.189 119.717 114.554 -0.042 0.000 2.888 155 T HA 0.013 4.363 4.350 -0.000 0.000 0.301 155 T C 1.055 175.739 174.700 -0.026 0.000 1.001 155 T CA -0.067 62.012 62.100 -0.035 0.000 1.147 155 T CB 1.458 70.309 68.868 -0.029 0.000 0.931 155 T HN 0.678 nan 8.240 nan 0.000 0.541 156 E N 2.502 122.684 120.200 -0.029 0.000 2.045 156 E HA 0.021 4.371 4.350 -0.000 0.000 0.190 156 E C 0.282 176.873 176.600 -0.014 0.000 0.968 156 E CA 0.706 57.092 56.400 -0.024 0.000 0.813 156 E CB 0.395 30.075 29.700 -0.033 0.000 0.780 156 E HN 0.621 nan 8.360 nan 0.000 0.455 157 Q N -0.136 119.655 119.800 -0.014 0.000 2.337 157 Q HA 0.543 4.883 4.340 -0.000 0.000 0.270 157 Q C -1.584 174.419 176.000 0.006 0.000 1.043 157 Q CA -0.726 55.076 55.803 -0.001 0.000 0.794 157 Q CB 2.228 30.966 28.738 0.000 0.000 1.281 157 Q HN 0.233 nan 8.270 nan 0.000 0.446 158 A N 2.276 125.107 122.820 0.019 0.000 2.302 158 A HA 0.546 4.866 4.320 -0.000 0.000 0.295 158 A C 0.021 177.633 177.584 0.047 0.000 1.235 158 A CA -0.385 51.668 52.037 0.027 0.000 0.876 158 A CB -0.043 18.973 19.000 0.027 0.000 1.133 158 A HN 0.502 nan 8.150 nan 0.000 0.533 159 V N 0.931 120.881 119.914 0.060 0.000 3.019 159 V HA 0.803 4.923 4.120 -0.000 0.000 0.317 159 V C -0.230 175.931 176.094 0.111 0.000 1.094 159 V CA -0.740 61.613 62.300 0.089 0.000 1.000 159 V CB 1.731 33.618 31.823 0.106 0.000 1.060 159 V HN 0.885 nan 8.190 nan 0.000 0.443 160 D N 0.437 120.902 120.400 0.107 0.000 2.507 160 D HA 0.290 4.930 4.640 -0.000 0.000 0.280 160 D C 1.165 177.515 176.300 0.084 0.000 1.219 160 D CA 0.358 54.413 54.000 0.093 0.000 1.085 160 D CB 0.073 40.910 40.800 0.061 0.000 1.134 160 D HN 0.746 nan 8.370 nan 0.000 0.583 161 T N -3.370 111.204 114.554 0.033 0.000 3.118 161 T HA -0.012 4.338 4.350 -0.000 0.000 0.260 161 T C 1.381 175.897 174.700 -0.306 0.000 1.139 161 T CA 0.095 62.207 62.100 0.021 0.000 1.085 161 T CB -0.889 68.012 68.868 0.055 0.000 0.934 161 T HN 0.425 nan 8.240 nan 0.000 0.518 162 C N 0.955 120.040 119.300 -0.359 0.000 2.855 162 C HA 0.434 4.894 4.460 -0.000 0.000 0.279 162 C C 0.109 174.772 174.990 -0.544 0.000 1.270 162 C CA -0.906 57.764 59.018 -0.579 0.000 1.702 162 C CB -1.805 25.786 27.740 -0.248 0.000 1.949 162 C HN 0.662 nan 8.230 nan 0.000 0.618 163 F N -0.009 119.950 119.950 0.014 0.000 2.926 163 F HA -0.162 4.365 4.527 0.000 0.000 0.288 163 F C 0.357 176.151 175.800 -0.010 0.000 0.756 163 F CA 0.412 58.402 58.000 -0.017 0.000 1.292 163 F CB -2.321 36.651 39.000 -0.047 0.000 1.482 163 F HN 0.259 nan 8.300 nan 0.000 0.400 164 K N 0.280 120.742 120.400 0.103 0.000 2.156 164 K HA 0.807 5.127 4.320 -0.000 0.000 0.254 164 K C 0.571 177.208 176.600 0.061 0.000 0.950 164 K CA -0.226 56.100 56.287 0.065 0.000 0.849 164 K CB 1.642 34.158 32.500 0.027 0.000 1.100 164 K HN 0.087 nan 8.250 nan 0.000 0.434 165 A N 3.336 126.185 122.820 0.049 0.000 3.004 165 A HA 0.041 4.361 4.320 -0.000 0.000 0.252 165 A C -0.583 177.033 177.584 0.053 0.000 1.802 165 A CA 0.421 52.485 52.037 0.046 0.000 1.424 165 A CB -0.588 18.430 19.000 0.030 0.000 1.005 165 A HN 0.684 nan 8.150 nan 0.000 0.631 166 E N -0.504 119.738 120.200 0.070 0.000 2.272 166 E HA 0.486 4.836 4.350 -0.000 0.000 0.269 166 E C -1.640 175.053 176.600 0.155 0.000 0.877 166 E CA -0.616 55.833 56.400 0.080 0.000 0.755 166 E CB 2.115 31.835 29.700 0.034 0.000 1.192 166 E HN 0.388 nan 8.360 nan 0.000 0.422 167 F N 2.635 122.580 119.950 -0.009 0.000 2.403 167 F HA 0.281 4.808 4.527 0.000 0.000 0.355 167 F C -0.374 175.420 175.800 -0.010 0.000 1.119 167 F CA -0.668 57.327 58.000 -0.008 0.000 1.007 167 F CB 0.983 39.977 39.000 -0.011 0.000 1.194 167 F HN 0.339 nan 8.300 nan 0.000 0.443 168 E N 6.184 126.080 120.200 -0.506 0.000 2.227 168 E HA 0.300 4.650 4.350 -0.000 0.000 0.282 168 E C -1.034 175.092 176.600 -0.791 0.000 1.015 168 E CA -0.392 55.712 56.400 -0.493 0.000 0.823 168 E CB 0.991 30.540 29.700 -0.251 0.000 1.081 168 E HN 0.842 nan 8.360 nan 0.000 0.396 169 Q N 3.468 122.929 119.800 -0.565 0.000 2.495 169 Q HA 0.470 4.810 4.340 -0.000 0.000 0.287 169 Q C -0.911 174.980 176.000 -0.181 0.000 1.078 169 Q CA -1.001 54.568 55.803 -0.390 0.000 0.793 169 Q CB 1.224 29.758 28.738 -0.341 0.000 1.459 169 Q HN 0.345 nan 8.270 nan 0.000 0.422 170 I N 2.179 122.685 120.570 -0.107 0.000 2.321 170 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 170 I C -0.638 175.457 176.117 -0.037 0.000 0.998 170 I CA -0.837 60.426 61.300 -0.063 0.000 1.227 170 I CB 1.118 39.091 38.000 -0.045 0.000 1.368 170 I HN 0.467 nan 8.210 nan 0.000 0.466 171 V N 7.204 127.098 119.914 -0.033 0.000 2.407 171 V HA 0.344 4.464 4.120 -0.000 0.000 0.291 171 V C 0.649 176.732 176.094 -0.019 0.000 1.018 171 V CA -0.812 61.477 62.300 -0.018 0.000 0.842 171 V CB 1.530 33.346 31.823 -0.013 0.000 0.996 171 V HN 0.668 nan 8.190 nan 0.000 0.426 172 L N 4.797 126.011 121.223 -0.015 0.000 3.742 172 L HA -0.280 4.060 4.340 -0.000 0.000 0.431 172 L C 1.407 178.268 176.870 -0.016 0.000 1.220 172 L CA 0.731 55.562 54.840 -0.014 0.000 0.863 172 L CB -1.729 40.322 42.059 -0.013 0.000 1.751 172 L HN 1.186 nan 8.230 nan 0.000 0.922 173 G N -1.026 107.763 108.800 -0.018 0.000 2.179 173 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 173 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 173 G C 0.236 175.122 174.900 -0.024 0.000 0.977 173 G CA 0.676 45.765 45.100 -0.019 0.000 0.641 173 G HN 0.457 nan 8.290 nan 0.000 0.533 174 K N 0.582 120.966 120.400 -0.027 0.000 2.244 174 K HA 0.505 4.825 4.320 -0.000 0.000 0.260 174 K C 0.479 177.053 176.600 -0.044 0.000 0.951 174 K CA -0.846 55.422 56.287 -0.032 0.000 0.826 174 K CB 1.084 33.568 32.500 -0.027 0.000 1.108 174 K HN 0.189 nan 8.250 nan 0.000 0.433 175 R N 1.787 122.257 120.500 -0.050 0.000 2.446 175 R HA 0.090 4.430 4.340 -0.000 0.000 0.314 175 R C -0.607 175.651 176.300 -0.069 0.000 1.003 175 R CA -0.045 56.014 56.100 -0.069 0.000 1.018 175 R CB 0.184 30.445 30.300 -0.065 0.000 0.945 175 R HN 0.206 nan 8.270 nan 0.000 0.419 176 V N 6.524 126.384 119.914 -0.090 0.000 2.407 176 V HA 0.324 4.444 4.120 -0.000 0.000 0.291 176 V C 0.133 176.165 176.094 -0.103 0.000 1.018 176 V CA -0.644 61.610 62.300 -0.076 0.000 0.842 176 V CB 1.565 33.355 31.823 -0.056 0.000 0.996 176 V HN 0.606 nan 8.190 nan 0.000 0.426 177 I N 5.650 126.176 120.570 -0.073 0.000 2.331 177 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 177 I C 0.368 176.472 176.117 -0.021 0.000 0.998 177 I CA -0.260 61.001 61.300 -0.064 0.000 1.267 177 I CB 0.931 38.902 38.000 -0.049 0.000 1.386 177 I HN 0.449 nan 8.210 nan 0.000 0.476 178 R N 5.079 125.588 120.500 0.015 0.000 2.686 178 R HA 0.487 4.827 4.340 -0.000 0.000 0.286 178 R C -0.846 175.498 176.300 0.073 0.000 0.969 178 R CA -1.163 54.968 56.100 0.053 0.000 0.898 178 R CB 2.442 32.802 30.300 0.100 0.000 1.183 178 R HN 0.485 nan 8.270 nan 0.000 0.456 179 K N 1.235 121.660 120.400 0.041 0.000 2.270 179 K HA 0.100 4.420 4.320 -0.000 0.000 0.276 179 K C 0.041 176.662 176.600 0.036 0.000 1.023 179 K CA 0.036 56.344 56.287 0.035 0.000 0.955 179 K CB 0.826 33.334 32.500 0.013 0.000 0.975 179 K HN 0.554 nan 8.250 nan 0.000 0.471 180 T N -0.481 114.096 114.554 0.038 0.000 2.817 180 T HA 0.209 4.559 4.350 -0.000 0.000 0.293 180 T C -0.498 174.199 174.700 -0.005 0.000 0.964 180 T CA -0.848 61.261 62.100 0.014 0.000 1.085 180 T CB 1.009 69.895 68.868 0.029 0.000 0.921 180 T HN 0.486 nan 8.240 nan 0.000 0.502 181 D N 2.499 122.882 120.400 -0.029 0.000 2.473 181 D HA 0.416 5.056 4.640 -0.000 0.000 0.253 181 D C -0.854 175.422 176.300 -0.040 0.000 1.233 181 D CA -0.490 53.491 54.000 -0.032 0.000 0.908 181 D CB 0.759 41.535 40.800 -0.040 0.000 1.170 181 D HN 0.542 nan 8.370 nan 0.000 0.558 182 L N 3.211 124.423 121.223 -0.018 0.000 2.295 182 L HA 0.402 4.742 4.340 -0.000 0.000 0.285 182 L C 0.706 177.569 176.870 -0.012 0.000 1.035 182 L CA -0.943 53.892 54.840 -0.008 0.000 0.806 182 L CB 1.497 43.566 42.059 0.016 0.000 1.214 182 L HN 0.451 nan 8.230 nan 0.000 0.426 183 N N 3.189 121.882 118.700 -0.012 0.000 2.429 183 N HA -0.052 4.688 4.740 -0.000 0.000 0.271 183 N C 0.768 176.277 175.510 -0.002 0.000 1.272 183 N CA 0.176 53.222 53.050 -0.007 0.000 0.921 183 N CB 0.759 39.246 38.487 0.000 0.000 1.128 183 N HN 0.632 nan 8.380 nan 0.000 0.481 184 K N 3.228 123.627 120.400 -0.001 0.000 2.074 184 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 184 K C 1.769 178.375 176.600 0.010 0.000 1.048 184 K CA 1.377 57.664 56.287 0.001 0.000 0.926 184 K CB 0.042 32.542 32.500 0.000 0.000 0.713 184 K HN 0.531 nan 8.250 nan 0.000 0.444 185 K N 0.920 121.332 120.400 0.020 0.000 2.097 185 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 185 K C 2.111 178.741 176.600 0.050 0.000 1.049 185 K CA 0.902 57.212 56.287 0.038 0.000 0.933 185 K CB -0.028 32.499 32.500 0.046 0.000 0.717 185 K HN -0.014 nan 8.250 nan 0.000 0.442 186 L N 1.105 122.349 121.223 0.035 0.000 2.027 186 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 186 L C 2.126 178.963 176.870 -0.054 0.000 1.074 186 L CA 1.321 56.166 54.840 0.008 0.000 0.745 186 L CB -0.603 41.453 42.059 -0.004 0.000 0.898 186 L HN -0.007 nan 8.230 nan 0.000 0.433 187 V N -0.237 119.656 119.914 -0.035 0.000 2.324 187 V HA -0.340 3.780 4.120 -0.000 0.000 0.250 187 V C 2.706 178.791 176.094 -0.016 0.000 1.060 187 V CA 1.761 64.039 62.300 -0.037 0.000 1.042 187 V CB -0.690 31.120 31.823 -0.022 0.000 0.650 187 V HN 0.515 nan 8.190 nan 0.000 0.450 188 Q N -0.120 119.685 119.800 0.009 0.000 2.084 188 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 188 Q C 2.207 178.242 176.000 0.057 0.000 0.978 188 Q CA 1.721 57.541 55.803 0.030 0.000 0.844 188 Q CB -0.401 28.358 28.738 0.034 0.000 0.898 188 Q HN 0.748 nan 8.270 nan 0.000 0.426 189 E N 0.407 120.659 120.200 0.087 0.000 2.077 189 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 189 E C 2.224 178.923 176.600 0.164 0.000 0.989 189 E CA 0.667 57.176 56.400 0.182 0.000 0.800 189 E CB -0.131 29.790 29.700 0.368 0.000 0.746 189 E HN 0.220 nan 8.360 nan 0.000 0.452 190 L N 0.459 121.673 121.223 -0.015 0.000 2.046 190 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 190 L C 2.489 179.390 176.870 0.051 0.000 1.077 190 L CA 0.491 55.298 54.840 -0.055 0.000 0.747 190 L CB -0.254 41.688 42.059 -0.195 0.000 0.896 190 L HN 0.162 nan 8.230 nan 0.000 0.432 191 L N -0.518 120.725 121.223 0.034 0.000 2.017 191 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 191 L C 2.339 179.243 176.870 0.058 0.000 1.073 191 L CA 1.491 56.355 54.840 0.040 0.000 0.745 191 L CB -0.442 41.630 42.059 0.022 0.000 0.894 191 L HN 0.083 nan 8.230 nan 0.000 0.432 192 L N -0.756 120.513 121.223 0.077 0.000 1.971 192 L HA -0.327 4.013 4.340 -0.000 0.000 0.215 192 L C 2.608 179.554 176.870 0.127 0.000 1.072 192 L CA 2.328 57.223 54.840 0.092 0.000 0.758 192 L CB -0.808 41.313 42.059 0.104 0.000 0.889 192 L HN 0.420 nan 8.230 nan 0.000 0.433 193 C N -1.705 117.717 119.300 0.203 0.000 2.403 193 C HA -0.180 4.280 4.460 -0.000 0.000 0.277 193 C C 3.169 178.249 174.990 0.151 0.000 1.248 193 C CA 1.226 60.437 59.018 0.322 0.000 1.762 193 C CB -1.254 26.774 27.740 0.480 0.000 2.014 193 C HN 0.702 nan 8.230 nan 0.000 0.486 194 S N 0.209 115.961 115.700 0.086 0.000 2.368 194 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 194 S C 2.064 176.607 174.600 -0.095 0.000 1.030 194 S CA 1.435 59.625 58.200 -0.018 0.000 0.999 194 S CB -0.276 62.948 63.200 0.041 0.000 0.844 194 S HN 0.647 nan 8.310 nan 0.000 0.459 195 A N 1.034 123.835 122.820 -0.033 0.000 1.930 195 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 195 A C 1.928 179.478 177.584 -0.057 0.000 1.175 195 A CA 1.403 53.414 52.037 -0.043 0.000 0.627 195 A CB -0.504 18.492 19.000 -0.007 0.000 0.815 195 A HN 0.675 nan 8.150 nan 0.000 0.443 196 E N 0.052 120.236 120.200 -0.027 0.000 2.028 196 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 196 E C 1.970 178.477 176.600 -0.155 0.000 0.988 196 E CA 1.191 57.572 56.400 -0.031 0.000 0.799 196 E CB -0.352 29.406 29.700 0.097 0.000 0.755 196 E HN 0.604 nan 8.360 nan 0.000 0.447 197 L N 0.444 121.485 121.223 -0.303 0.000 2.017 197 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 197 L C 1.709 178.370 176.870 -0.349 0.000 1.073 197 L CA 0.876 55.453 54.840 -0.437 0.000 0.745 197 L CB -0.298 41.406 42.059 -0.592 0.000 0.894 197 L HN 0.135 nan 8.230 nan 0.000 0.432 198 S N -0.675 114.818 115.700 -0.344 0.000 3.587 198 S HA -0.228 4.242 4.470 -0.000 0.000 0.337 198 S C 0.860 175.261 174.600 -0.332 0.000 1.119 198 S CA 1.060 59.091 58.200 -0.282 0.000 0.976 198 S CB -1.084 62.016 63.200 -0.166 0.000 0.922 198 S HN 0.623 nan 8.310 nan 0.000 0.503 199 E N -0.454 119.393 120.200 -0.587 0.000 2.474 199 E HA 0.335 4.685 4.350 -0.000 0.000 0.195 199 E C 0.038 176.460 176.600 -0.297 0.000 1.039 199 E CA 0.627 56.752 56.400 -0.458 0.000 0.881 199 E CB 0.343 29.799 29.700 -0.407 0.000 0.970 199 E HN 0.739 nan 8.360 nan 0.000 0.486 200 F N -3.292 116.639 119.950 -0.032 0.000 2.765 200 F HA 0.237 4.764 4.527 0.000 0.000 0.313 200 F C -0.593 175.185 175.800 -0.037 0.000 1.136 200 F CA -1.587 56.395 58.000 -0.030 0.000 0.952 200 F CB 0.182 39.165 39.000 -0.028 0.000 1.268 200 F HN -0.412 nan 8.300 nan 0.000 0.441 201 T N 1.763 116.431 114.554 0.190 0.000 2.905 201 T HA 0.402 4.752 4.350 -0.000 0.000 0.299 201 T C -0.161 174.645 174.700 0.178 0.000 1.024 201 T CA 0.484 62.651 62.100 0.112 0.000 1.151 201 T CB 0.114 69.012 68.868 0.050 0.000 0.987 201 T HN 0.719 nan 8.240 nan 0.000 0.535 202 T N 2.970 117.595 114.554 0.118 0.000 2.881 202 T HA 0.611 4.961 4.350 -0.000 0.000 0.290 202 T C -0.103 174.621 174.700 0.040 0.000 1.000 202 T CA -0.816 61.348 62.100 0.106 0.000 0.978 202 T CB 1.418 70.365 68.868 0.132 0.000 0.997 202 T HN 0.639 nan 8.240 nan 0.000 0.443 203 V N 0.355 120.279 119.914 0.016 0.000 3.074 203 V HA 0.946 5.066 4.120 -0.000 0.000 0.314 203 V C -0.840 175.243 176.094 -0.019 0.000 1.117 203 V CA -0.934 61.363 62.300 -0.006 0.000 1.014 203 V CB 1.957 33.771 31.823 -0.016 0.000 1.057 203 V HN 0.606 nan 8.190 nan 0.000 0.438 204 V N 2.003 121.899 119.914 -0.030 0.000 2.417 204 V HA 0.974 5.094 4.120 -0.000 0.000 0.291 204 V C 0.702 176.759 176.094 -0.061 0.000 1.024 204 V CA 0.759 63.035 62.300 -0.039 0.000 0.861 204 V CB 0.804 32.608 31.823 -0.031 0.000 0.985 204 V HN 1.518 nan 8.190 nan 0.000 0.436 205 G N 3.405 112.165 108.800 -0.068 0.000 2.606 205 G HA2 0.401 4.361 3.960 -0.000 0.000 0.300 205 G HA3 0.401 4.361 3.960 -0.000 0.000 0.300 205 G C -1.561 173.290 174.900 -0.082 0.000 1.360 205 G CA -0.816 44.226 45.100 -0.096 0.000 0.783 205 G HN 0.468 nan 8.290 nan 0.000 0.484 206 N N -0.076 118.566 118.700 -0.098 0.000 2.515 206 N HA 0.623 5.363 4.740 -0.000 0.000 0.279 206 N C -0.567 174.904 175.510 -0.065 0.000 1.164 206 N CA 0.102 53.110 53.050 -0.069 0.000 0.982 206 N CB 1.539 39.986 38.487 -0.066 0.000 1.170 206 N HN 0.371 nan 8.380 nan 0.000 0.474 207 T N 1.148 115.681 114.554 -0.035 0.000 2.809 207 T HA 0.334 4.684 4.350 -0.000 0.000 0.284 207 T C 0.020 174.723 174.700 0.005 0.000 0.992 207 T CA -0.526 61.557 62.100 -0.027 0.000 0.957 207 T CB 0.863 69.713 68.868 -0.030 0.000 0.942 207 T HN 0.314 nan 8.240 nan 0.000 0.439 208 M N 3.566 123.175 119.600 0.015 0.000 2.113 208 M HA 0.472 4.952 4.480 -0.000 0.000 0.352 208 M C -0.605 175.732 176.300 0.062 0.000 1.170 208 M CA -0.533 54.807 55.300 0.067 0.000 1.053 208 M CB 0.270 32.935 32.600 0.109 0.000 1.601 208 M HN 0.688 nan 8.290 nan 0.000 0.459 209 C N 5.427 124.772 119.300 0.074 0.000 2.307 209 C HA 0.782 5.242 4.460 -0.000 0.000 0.340 209 C C 0.392 175.437 174.990 0.091 0.000 1.275 209 C CA -0.087 58.971 59.018 0.067 0.000 1.811 209 C CB 0.224 27.999 27.740 0.058 0.000 2.372 209 C HN 0.942 nan 8.230 nan 0.000 0.531 210 T N 3.514 118.119 114.554 0.085 0.000 2.924 210 T HA 0.522 4.872 4.350 -0.000 0.000 0.291 210 T C 0.306 175.066 174.700 0.101 0.000 1.045 210 T CA -0.776 61.380 62.100 0.093 0.000 1.015 210 T CB 1.285 70.203 68.868 0.084 0.000 1.103 210 T HN 0.542 nan 8.240 nan 0.000 0.496 211 L N 0.313 121.596 121.223 0.101 0.000 2.607 211 L HA 0.428 4.768 4.340 -0.000 0.000 0.228 211 L C 0.185 177.125 176.870 0.117 0.000 1.123 211 L CA 0.162 55.066 54.840 0.105 0.000 0.890 211 L CB 0.118 42.234 42.059 0.094 0.000 1.103 211 L HN 0.769 nan 8.230 nan 0.000 0.468 212 D N -2.243 118.234 120.400 0.128 0.000 2.859 212 D HA 0.118 4.758 4.640 -0.000 0.000 0.223 212 D C 0.046 176.455 176.300 0.182 0.000 1.218 212 D CA -0.605 53.497 54.000 0.170 0.000 0.850 212 D CB 1.409 42.304 40.800 0.158 0.000 1.656 212 D HN -0.083 nan 8.370 nan 0.000 0.484 213 F N 2.315 122.287 119.950 0.037 0.000 2.387 213 F HA 0.144 4.671 4.527 -0.000 0.000 0.294 213 F C 0.337 176.007 175.800 -0.217 0.000 1.093 213 F CA 1.029 58.956 58.000 -0.120 0.000 1.420 213 F CB 0.148 39.008 39.000 -0.233 0.000 1.086 213 F HN 0.452 nan 8.300 nan 0.000 0.531 214 Y N 0.155 120.573 120.300 0.196 0.000 2.296 214 Y HA 0.101 4.651 4.550 0.000 0.000 0.271 214 Y C 2.408 178.382 175.900 0.122 0.000 1.102 214 Y CA 1.045 59.221 58.100 0.127 0.000 1.147 214 Y CB -0.920 37.647 38.460 0.178 0.000 1.070 214 Y HN -0.197 nan 8.280 nan 0.000 0.495 215 E N -0.111 120.287 120.200 0.330 0.000 2.204 215 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 215 E C 2.178 178.883 176.600 0.175 0.000 0.989 215 E CA 0.775 57.355 56.400 0.299 0.000 0.824 215 E CB -0.304 29.544 29.700 0.246 0.000 0.756 215 E HN 0.578 nan 8.360 nan 0.000 0.477 216 G N 0.468 109.347 108.800 0.130 0.000 2.534 216 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 216 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 216 G C 1.234 176.164 174.900 0.051 0.000 1.128 216 G CA 0.178 45.323 45.100 0.074 0.000 0.784 216 G HN 0.174 nan 8.290 nan 0.000 0.542 217 Q N -0.840 118.972 119.800 0.019 0.000 2.159 217 Q HA 0.315 4.655 4.340 -0.000 0.000 0.217 217 Q C 1.304 177.316 176.000 0.020 0.000 0.818 217 Q CA 0.155 55.950 55.803 -0.013 0.000 1.008 217 Q CB 1.065 29.687 28.738 -0.193 0.000 1.148 217 Q HN 0.386 nan 8.270 nan 0.000 0.491 218 G N 1.993 110.814 108.800 0.036 0.000 2.143 218 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.248 218 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.248 218 G C 0.045 175.072 174.900 0.211 0.000 0.991 218 G CA -0.035 45.057 45.100 -0.013 0.000 0.689 218 G HN 0.209 nan 8.290 nan 0.000 0.522 219 R N -0.877 119.759 120.500 0.228 0.000 2.679 219 R HA 0.507 4.847 4.340 -0.000 0.000 0.269 219 R C 1.404 177.875 176.300 0.286 0.000 1.076 219 R CA -0.138 56.091 56.100 0.215 0.000 1.160 219 R CB 0.387 30.780 30.300 0.156 0.000 1.054 219 R HN 0.231 nan 8.270 nan 0.000 0.507 220 L N 1.190 122.525 121.223 0.187 0.000 2.640 220 L HA 0.052 4.392 4.340 -0.000 0.000 0.230 220 L C 0.684 177.587 176.870 0.055 0.000 1.123 220 L CA 0.207 55.096 54.840 0.082 0.000 0.900 220 L CB 0.058 42.163 42.059 0.076 0.000 1.146 220 L HN 0.693 nan 8.230 nan 0.000 0.484 221 D N -0.558 119.926 120.400 0.140 0.000 2.462 221 D HA 0.096 4.736 4.640 -0.000 0.000 0.221 221 D C 0.794 177.108 176.300 0.023 0.000 1.173 221 D CA -0.112 53.954 54.000 0.111 0.000 0.831 221 D CB 0.174 41.077 40.800 0.171 0.000 1.001 221 D HN 0.028 nan 8.370 nan 0.000 0.499 222 G N -0.114 108.673 108.800 -0.022 0.000 2.588 222 G HA2 0.411 4.371 3.960 -0.000 0.000 0.281 222 G HA3 0.411 4.371 3.960 -0.000 0.000 0.281 222 G C 1.026 175.789 174.900 -0.229 0.000 1.236 222 G CA -0.187 44.704 45.100 -0.349 0.000 0.969 222 G HN 0.147 nan 8.290 nan 0.000 0.504 223 A N -0.916 121.756 122.820 -0.246 0.000 2.067 223 A HA 0.280 4.600 4.320 -0.000 0.000 0.219 223 A C 0.896 178.423 177.584 -0.095 0.000 1.158 223 A CA 0.761 52.714 52.037 -0.141 0.000 0.661 223 A CB -0.399 18.528 19.000 -0.121 0.000 0.801 223 A HN 0.422 nan 8.150 nan 0.000 0.452 224 L N -2.309 118.862 121.223 -0.086 0.000 2.401 224 L HA 0.591 4.931 4.340 -0.000 0.000 0.266 224 L C -0.991 175.818 176.870 -0.102 0.000 0.991 224 L CA -0.770 54.028 54.840 -0.070 0.000 0.818 224 L CB 2.265 44.304 42.059 -0.032 0.000 1.321 224 L HN 0.036 nan 8.230 nan 0.000 0.413 225 C N 1.242 120.442 119.300 -0.167 0.000 2.887 225 C HA 0.355 4.815 4.460 -0.000 0.000 0.379 225 C C 0.630 175.402 174.990 -0.363 0.000 1.064 225 C CA -0.507 58.288 59.018 -0.373 0.000 1.282 225 C CB 0.883 28.372 27.740 -0.419 0.000 1.749 225 C HN 0.908 nan 8.230 nan 0.000 0.489 226 S N 3.638 119.147 115.700 -0.319 0.000 2.602 226 S HA 0.494 4.964 4.470 -0.000 0.000 0.246 226 S C -0.364 174.238 174.600 0.004 0.000 1.009 226 S CA -0.281 57.859 58.200 -0.100 0.000 1.052 226 S CB -0.451 62.766 63.200 0.028 0.000 0.778 226 S HN 1.165 nan 8.310 nan 0.000 0.455 227 Y N -2.304 117.996 120.300 -0.001 0.000 2.750 227 Y HA 0.736 5.286 4.550 0.000 0.000 0.335 227 Y C -0.485 175.420 175.900 0.009 0.000 1.252 227 Y CA -1.090 57.009 58.100 -0.000 0.000 1.064 227 Y CB 0.290 38.745 38.460 -0.009 0.000 1.321 227 Y HN 0.106 nan 8.280 nan 0.000 0.451 228 T N -2.905 111.807 114.554 0.264 0.000 2.948 228 T HA 0.310 4.660 4.350 -0.000 0.000 0.285 228 T C 0.668 175.499 174.700 0.219 0.000 1.019 228 T CA -0.078 62.121 62.100 0.164 0.000 1.013 228 T CB 1.910 70.837 68.868 0.098 0.000 1.117 228 T HN 0.963 nan 8.240 nan 0.000 0.533 229 E N 0.169 120.450 120.200 0.136 0.000 2.160 229 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 229 E C 1.668 178.323 176.600 0.092 0.000 0.991 229 E CA 1.153 57.623 56.400 0.116 0.000 0.810 229 E CB -0.048 29.697 29.700 0.074 0.000 0.742 229 E HN 0.555 nan 8.360 nan 0.000 0.466 230 K N 0.802 121.249 120.400 0.078 0.000 2.097 230 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 230 K C 1.611 178.249 176.600 0.065 0.000 1.050 230 K CA 1.519 57.842 56.287 0.060 0.000 0.938 230 K CB -0.009 32.520 32.500 0.049 0.000 0.718 230 K HN 0.217 nan 8.250 nan 0.000 0.442 231 D N 0.154 120.604 120.400 0.083 0.000 2.097 231 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 231 D C 1.741 178.053 176.300 0.020 0.000 0.984 231 D CA 0.974 55.005 54.000 0.052 0.000 0.826 231 D CB -0.070 40.773 40.800 0.071 0.000 0.973 231 D HN 0.201 nan 8.370 nan 0.000 0.460 232 K N 0.694 121.112 120.400 0.032 0.000 2.009 232 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 232 K C 2.145 178.789 176.600 0.073 0.000 1.049 232 K CA 1.420 57.722 56.287 0.025 0.000 0.929 232 K CB -0.011 32.553 32.500 0.106 0.000 0.714 232 K HN -0.126 nan 8.250 nan 0.000 0.440 233 Q N 0.213 120.049 119.800 0.059 0.000 2.084 233 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 233 Q C 1.846 177.867 176.000 0.035 0.000 0.978 233 Q CA 2.056 57.880 55.803 0.034 0.000 0.844 233 Q CB -0.375 28.378 28.738 0.024 0.000 0.898 233 Q HN 0.485 nan 8.270 nan 0.000 0.426 234 A N -1.138 121.717 122.820 0.058 0.000 2.015 234 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 234 A C 1.838 179.494 177.584 0.120 0.000 1.163 234 A CA 1.370 53.449 52.037 0.071 0.000 0.646 234 A CB -0.676 18.367 19.000 0.073 0.000 0.806 234 A HN 0.562 nan 8.150 nan 0.000 0.448 235 Y N 0.191 120.496 120.300 0.007 0.000 2.269 235 Y HA 0.075 4.625 4.550 0.000 0.000 0.294 235 Y C 1.845 177.784 175.900 0.065 0.000 1.120 235 Y CA 1.116 59.247 58.100 0.051 0.000 1.159 235 Y CB -0.216 38.239 38.460 -0.008 0.000 1.024 235 Y HN 0.181 nan 8.280 nan 0.000 0.532 236 L N -0.061 121.121 121.223 -0.070 0.000 2.046 236 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 236 L C 2.398 179.173 176.870 -0.158 0.000 1.077 236 L CA 1.473 56.218 54.840 -0.158 0.000 0.747 236 L CB -0.544 41.479 42.059 -0.060 0.000 0.896 236 L HN 0.188 nan 8.230 nan 0.000 0.432 237 E N 0.393 120.539 120.200 -0.090 0.000 2.106 237 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 237 E C 2.291 178.847 176.600 -0.073 0.000 0.984 237 E CA 1.348 57.709 56.400 -0.066 0.000 0.806 237 E CB -0.135 29.537 29.700 -0.047 0.000 0.750 237 E HN 0.458 nan 8.360 nan 0.000 0.458 238 A N 1.257 124.025 122.820 -0.086 0.000 2.015 238 A HA -0.007 4.312 4.320 -0.000 0.000 0.219 238 A C 2.336 179.650 177.584 -0.451 0.000 1.163 238 A CA 1.608 53.596 52.037 -0.082 0.000 0.646 238 A CB -0.301 18.777 19.000 0.130 0.000 0.806 238 A HN 0.250 nan 8.150 nan 0.000 0.448 239 A N -1.352 121.010 122.820 -0.763 0.000 1.854 239 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 239 A C 2.081 179.240 177.584 -0.707 0.000 1.192 239 A CA 1.419 52.633 52.037 -1.371 0.000 0.611 239 A CB -0.898 17.535 19.000 -0.946 0.000 0.832 239 A HN 0.608 nan 8.150 nan 0.000 0.442 240 Y N 0.769 120.794 120.300 -0.458 0.000 2.069 240 Y HA -0.263 4.287 4.550 -0.000 0.000 0.278 240 Y C 2.712 178.463 175.900 -0.250 0.000 1.175 240 Y CA 1.913 59.840 58.100 -0.288 0.000 1.134 240 Y CB -0.489 37.853 38.460 -0.197 0.000 0.965 240 Y HN 0.316 nan 8.280 nan 0.000 0.498 241 A N -0.096 122.680 122.820 -0.073 0.000 2.024 241 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 241 A C 2.162 179.644 177.584 -0.170 0.000 1.164 241 A CA 1.710 53.699 52.037 -0.081 0.000 0.643 241 A CB -1.286 17.698 19.000 -0.026 0.000 0.806 241 A HN 0.586 nan 8.150 nan 0.000 0.451 242 A N -2.246 120.403 122.820 -0.284 0.000 2.251 242 A HA 0.439 4.759 4.320 -0.000 0.000 0.209 242 A C 1.660 179.102 177.584 -0.238 0.000 1.187 242 A CA 1.132 53.030 52.037 -0.232 0.000 0.823 242 A CB -0.661 18.176 19.000 -0.272 0.000 0.846 242 A HN 1.812 nan 8.150 nan 0.000 0.486 243 G N -1.813 106.793 108.800 -0.323 0.000 2.179 243 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 243 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 243 G C 0.123 174.833 174.900 -0.317 0.000 0.990 243 G CA -0.034 44.883 45.100 -0.305 0.000 0.646 243 G HN 0.681 nan 8.290 nan 0.000 0.517 244 V N 1.643 121.342 119.914 -0.359 0.000 2.530 244 V HA 0.514 4.634 4.120 -0.000 0.000 0.282 244 V C 1.346 177.291 176.094 -0.247 0.000 1.048 244 V CA -0.054 62.081 62.300 -0.275 0.000 0.997 244 V CB 1.473 33.111 31.823 -0.308 0.000 0.987 244 V HN 0.293 nan 8.190 nan 0.000 0.477 245 R N 2.606 123.010 120.500 -0.160 0.000 2.342 245 R HA 0.243 4.583 4.340 -0.000 0.000 0.204 245 R C 0.244 176.511 176.300 -0.055 0.000 0.882 245 R CA 0.137 56.180 56.100 -0.096 0.000 1.041 245 R CB 0.185 30.425 30.300 -0.100 0.000 1.188 245 R HN 0.873 nan 8.270 nan 0.000 0.598 246 N N 0.160 118.821 118.700 -0.065 0.000 2.647 246 N HA 0.362 5.102 4.740 -0.000 0.000 0.266 246 N C -0.997 174.487 175.510 -0.044 0.000 1.373 246 N CA -0.664 52.355 53.050 -0.051 0.000 0.807 246 N CB 1.624 40.081 38.487 -0.051 0.000 1.513 246 N HN -0.150 nan 8.380 nan 0.000 0.505 247 I N -0.197 120.351 120.570 -0.037 0.000 2.499 247 I HA 0.443 4.613 4.170 -0.000 0.000 0.288 247 I C -0.649 175.459 176.117 -0.015 0.000 1.048 247 I CA -0.481 60.805 61.300 -0.023 0.000 1.062 247 I CB 1.950 39.931 38.000 -0.032 0.000 1.238 247 I HN 0.801 nan 8.210 nan 0.000 0.426 248 E N 4.947 125.151 120.200 0.006 0.000 2.368 248 E HA 0.570 4.920 4.350 -0.000 0.000 0.257 248 E C -0.795 175.831 176.600 0.043 0.000 1.022 248 E CA -0.777 55.640 56.400 0.029 0.000 0.886 248 E CB 1.213 30.918 29.700 0.009 0.000 1.740 248 E HN 0.455 nan 8.360 nan 0.000 0.456 249 M N -0.633 118.995 119.600 0.048 0.000 2.289 249 M HA 0.343 4.823 4.480 -0.000 0.000 0.335 249 M C -0.104 176.204 176.300 0.012 0.000 0.961 249 M CA 0.223 55.557 55.300 0.057 0.000 1.018 249 M CB 0.689 33.351 32.600 0.102 0.000 1.678 249 M HN 0.507 nan 8.290 nan 0.000 0.589 250 E N -0.483 119.690 120.200 -0.044 0.000 2.571 250 E HA 0.065 4.415 4.350 -0.000 0.000 0.222 250 E C 1.782 178.289 176.600 -0.155 0.000 0.904 250 E CA 0.442 56.759 56.400 -0.137 0.000 1.157 250 E CB 0.502 30.038 29.700 -0.274 0.000 1.158 250 E HN 0.318 nan 8.360 nan 0.000 0.540 251 S N 0.464 116.097 115.700 -0.111 0.000 2.382 251 S HA -0.222 4.248 4.470 -0.000 0.000 0.228 251 S C 2.135 176.723 174.600 -0.020 0.000 1.027 251 S CA 1.458 59.615 58.200 -0.072 0.000 0.991 251 S CB -0.487 62.680 63.200 -0.055 0.000 0.823 251 S HN 0.251 nan 8.310 nan 0.000 0.469 252 S N 1.406 117.059 115.700 -0.078 0.000 2.356 252 S HA -0.037 4.433 4.470 -0.000 0.000 0.223 252 S C 1.923 176.255 174.600 -0.445 0.000 1.032 252 S CA 1.009 59.131 58.200 -0.130 0.000 1.005 252 S CB -1.185 62.023 63.200 0.013 0.000 0.867 252 S HN 0.435 nan 8.310 nan 0.000 0.449 253 V N 0.819 120.276 119.914 -0.762 0.000 2.515 253 V HA -0.009 4.111 4.120 -0.000 0.000 0.250 253 V C 1.969 177.782 176.094 -0.469 0.000 1.058 253 V CA 1.888 63.537 62.300 -1.085 0.000 1.064 253 V CB -0.801 30.453 31.823 -0.950 0.000 0.675 253 V HN 0.572 nan 8.190 nan 0.000 0.461 254 F N 1.446 121.153 119.950 -0.405 0.000 2.075 254 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 254 F C 2.256 177.920 175.800 -0.227 0.000 1.113 254 F CA 2.169 59.997 58.000 -0.285 0.000 1.218 254 F CB -0.724 38.129 39.000 -0.245 0.000 0.984 254 F HN 0.184 nan 8.300 nan 0.000 0.472 255 A N 0.583 123.356 122.820 -0.078 0.000 1.877 255 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 255 A C 2.413 179.888 177.584 -0.183 0.000 1.186 255 A CA 1.973 53.935 52.037 -0.124 0.000 0.620 255 A CB -1.658 17.341 19.000 -0.003 0.000 0.822 255 A HN 0.566 nan 8.150 nan 0.000 0.443 256 A N -0.584 122.130 122.820 -0.177 0.000 1.883 256 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 256 A C 2.312 179.796 177.584 -0.166 0.000 1.186 256 A CA 1.991 53.956 52.037 -0.119 0.000 0.624 256 A CB -0.535 18.447 19.000 -0.030 0.000 0.822 256 A HN 0.543 nan 8.150 nan 0.000 0.444 257 M N -1.427 118.017 119.600 -0.260 0.000 2.123 257 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 257 M C 2.413 178.540 176.300 -0.288 0.000 1.069 257 M CA 1.217 56.354 55.300 -0.271 0.000 1.133 257 M CB -0.521 31.876 32.600 -0.339 0.000 1.356 257 M HN 0.538 nan 8.290 nan 0.000 0.415 258 C N 0.308 119.371 119.300 -0.395 0.000 2.440 258 C HA -0.094 4.366 4.460 -0.000 0.000 0.278 258 C C 3.198 178.029 174.990 -0.264 0.000 1.295 258 C CA 1.564 60.342 59.018 -0.401 0.000 1.738 258 C CB -0.972 26.372 27.740 -0.660 0.000 1.987 258 C HN 0.672 nan 8.230 nan 0.000 0.492 259 S N 1.443 117.008 115.700 -0.225 0.000 2.414 259 S HA 0.050 4.520 4.470 -0.000 0.000 0.227 259 S C 2.033 176.562 174.600 -0.118 0.000 1.022 259 S CA 1.040 59.151 58.200 -0.148 0.000 0.958 259 S CB -0.590 62.539 63.200 -0.118 0.000 0.797 259 S HN 0.569 nan 8.310 nan 0.000 0.493 260 A N 0.699 123.445 122.820 -0.122 0.000 1.997 260 A HA -0.147 4.173 4.320 -0.000 0.000 0.221 260 A C 2.082 179.604 177.584 -0.103 0.000 1.172 260 A CA 1.749 53.727 52.037 -0.099 0.000 0.645 260 A CB -1.360 17.582 19.000 -0.097 0.000 0.813 260 A HN 0.728 nan 8.150 nan 0.000 0.454 261 C N -1.652 117.573 119.300 -0.126 0.000 2.974 261 C HA 0.536 4.997 4.460 -0.000 0.000 0.282 261 C C 1.690 176.621 174.990 -0.099 0.000 1.292 261 C CA -0.127 58.819 59.018 -0.120 0.000 1.710 261 C CB -0.896 26.758 27.740 -0.144 0.000 2.036 261 C HN 1.208 nan 8.230 nan 0.000 0.629 262 G N 1.097 109.841 108.800 -0.093 0.000 2.149 262 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.235 262 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.235 262 G C -0.426 174.427 174.900 -0.078 0.000 1.018 262 G CA -0.180 44.877 45.100 -0.072 0.000 0.728 262 G HN 0.426 nan 8.290 nan 0.000 0.508 263 L N 0.045 121.204 121.223 -0.107 0.000 2.322 263 L HA 0.584 4.924 4.340 -0.000 0.000 0.279 263 L C 0.609 177.416 176.870 -0.104 0.000 1.036 263 L CA -0.562 54.212 54.840 -0.110 0.000 0.807 263 L CB 1.569 43.539 42.059 -0.148 0.000 1.226 263 L HN 0.289 nan 8.230 nan 0.000 0.433 264 Q N 2.189 121.948 119.800 -0.068 0.000 2.296 264 Q HA 0.734 5.074 4.340 -0.000 0.000 0.257 264 Q C -0.646 175.337 176.000 -0.029 0.000 0.942 264 Q CA -0.440 55.339 55.803 -0.040 0.000 0.939 264 Q CB 1.583 30.321 28.738 0.001 0.000 1.198 264 Q HN 0.690 nan 8.270 nan 0.000 0.429 265 A N 1.883 124.674 122.820 -0.048 0.000 2.355 265 A HA 0.928 5.248 4.320 -0.000 0.000 0.324 265 A C -1.116 176.516 177.584 0.081 0.000 1.117 265 A CA -0.505 51.520 52.037 -0.020 0.000 0.785 265 A CB 1.555 20.400 19.000 -0.259 0.000 1.254 265 A HN 0.745 nan 8.150 nan 0.000 0.453 266 A N 0.757 123.696 122.820 0.198 0.000 2.539 266 A HA 0.737 5.057 4.320 -0.000 0.000 0.296 266 A C -1.322 176.332 177.584 0.116 0.000 1.073 266 A CA -0.470 51.636 52.037 0.114 0.000 0.700 266 A CB 1.491 20.478 19.000 -0.021 0.000 1.296 266 A HN 1.341 nan 8.150 nan 0.000 0.405 267 V N 1.064 120.981 119.914 0.006 0.000 2.487 267 V HA 0.592 4.712 4.120 -0.000 0.000 0.298 267 V C -0.747 175.287 176.094 -0.099 0.000 1.028 267 V CA -0.520 61.711 62.300 -0.115 0.000 0.860 267 V CB 1.590 33.338 31.823 -0.125 0.000 0.991 267 V HN 0.689 nan 8.190 nan 0.000 0.427 268 V N 3.877 123.718 119.914 -0.121 0.000 2.380 268 V HA 0.398 4.518 4.120 -0.000 0.000 0.286 268 V C -0.396 175.637 176.094 -0.102 0.000 1.015 268 V CA -0.309 61.934 62.300 -0.094 0.000 0.834 268 V CB 1.416 33.193 31.823 -0.076 0.000 1.009 268 V HN 0.993 nan 8.190 nan 0.000 0.428 269 C N 4.052 123.296 119.300 -0.093 0.000 2.456 269 C HA 0.713 5.173 4.460 -0.000 0.000 0.325 269 C C 0.430 175.358 174.990 -0.102 0.000 1.217 269 C CA -0.712 58.251 59.018 -0.091 0.000 1.687 269 C CB 1.813 29.508 27.740 -0.076 0.000 2.270 269 C HN 0.675 nan 8.230 nan 0.000 0.499 270 V N 3.187 123.033 119.914 -0.112 0.000 2.904 270 V HA 0.624 4.744 4.120 -0.000 0.000 0.305 270 V C 0.490 176.515 176.094 -0.114 0.000 1.067 270 V CA 0.201 62.412 62.300 -0.148 0.000 1.044 270 V CB 2.085 33.812 31.823 -0.160 0.000 1.050 270 V HN 1.071 nan 8.190 nan 0.000 0.475 271 T N 4.170 118.631 114.554 -0.155 0.000 2.875 271 T HA 0.496 4.846 4.350 -0.000 0.000 0.284 271 T C 0.627 175.254 174.700 -0.122 0.000 0.995 271 T CA -0.627 61.404 62.100 -0.116 0.000 1.060 271 T CB 1.317 70.116 68.868 -0.115 0.000 0.967 271 T HN 0.502 nan 8.240 nan 0.000 0.476 272 L N 1.848 123.065 121.223 -0.011 0.000 2.556 272 L HA 0.446 4.787 4.340 -0.000 0.000 0.226 272 L C 0.499 177.432 176.870 0.104 0.000 1.089 272 L CA -0.042 54.862 54.840 0.107 0.000 0.864 272 L CB -0.147 41.993 42.059 0.135 0.000 1.067 272 L HN 0.675 nan 8.230 nan 0.000 0.477 273 L N -4.601 116.640 121.223 0.031 0.000 2.720 273 L HA 0.577 4.917 4.340 -0.000 0.000 0.261 273 L C -1.398 175.465 176.870 -0.011 0.000 1.046 273 L CA -0.973 53.884 54.840 0.028 0.000 0.886 273 L CB 1.787 43.871 42.059 0.041 0.000 1.493 273 L HN -0.293 nan 8.230 nan 0.000 0.407 274 N N 1.000 119.694 118.700 -0.010 0.000 2.439 274 N HA 0.341 5.081 4.740 -0.000 0.000 0.249 274 N C 0.361 175.857 175.510 -0.023 0.000 1.003 274 N CA -0.454 52.581 53.050 -0.025 0.000 0.942 274 N CB 1.188 39.658 38.487 -0.028 0.000 1.115 274 N HN 0.608 nan 8.380 nan 0.000 0.505 275 R N 3.054 123.535 120.500 -0.032 0.000 2.235 275 R HA 0.077 4.417 4.340 -0.000 0.000 0.213 275 R C 1.229 177.514 176.300 -0.025 0.000 1.059 275 R CA 0.407 56.488 56.100 -0.032 0.000 0.997 275 R CB -0.260 30.012 30.300 -0.047 0.000 0.884 275 R HN 0.648 nan 8.270 nan 0.000 0.462 276 L N 0.219 121.419 121.223 -0.038 0.000 2.275 276 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 276 L C 1.242 178.096 176.870 -0.027 0.000 1.119 276 L CA 1.245 56.059 54.840 -0.044 0.000 0.790 276 L CB -0.116 41.894 42.059 -0.082 0.000 0.919 276 L HN 0.147 nan 8.230 nan 0.000 0.443 277 E N -0.878 119.311 120.200 -0.019 0.000 2.526 277 E HA 0.276 4.626 4.350 -0.000 0.000 0.208 277 E C 0.653 177.258 176.600 0.008 0.000 0.997 277 E CA 0.146 56.542 56.400 -0.007 0.000 0.961 277 E CB 0.991 30.686 29.700 -0.008 0.000 1.030 277 E HN 0.413 nan 8.360 nan 0.000 0.483 278 G N 0.008 108.815 108.800 0.011 0.000 2.323 278 G HA2 0.054 4.014 3.960 -0.000 0.000 0.291 278 G HA3 0.054 4.014 3.960 -0.000 0.000 0.291 278 G C -1.064 173.849 174.900 0.022 0.000 1.278 278 G CA -0.459 44.655 45.100 0.024 0.000 0.860 278 G HN -0.047 nan 8.290 nan 0.000 0.504 279 D N -1.110 119.313 120.400 0.038 0.000 2.212 279 D HA 0.120 4.760 4.640 -0.000 0.000 0.311 279 D C 0.457 176.797 176.300 0.068 0.000 1.091 279 D CA 0.231 54.253 54.000 0.036 0.000 0.910 279 D CB 0.346 41.191 40.800 0.076 0.000 1.707 279 D HN 0.260 nan 8.370 nan 0.000 0.522 280 Q N 0.924 120.777 119.800 0.089 0.000 2.352 280 Q HA 0.267 4.607 4.340 -0.000 0.000 0.260 280 Q C 0.117 176.176 176.000 0.097 0.000 0.976 280 Q CA 0.313 56.183 55.803 0.111 0.000 0.881 280 Q CB 1.728 30.521 28.738 0.092 0.000 1.235 280 Q HN 0.248 nan 8.270 nan 0.000 0.419 281 I N 1.997 122.636 120.570 0.116 0.000 2.310 281 I HA 0.023 4.193 4.170 -0.000 0.000 0.287 281 I C 0.457 176.618 176.117 0.074 0.000 1.073 281 I CA 0.087 61.447 61.300 0.101 0.000 1.216 281 I CB 0.494 38.568 38.000 0.123 0.000 1.415 281 I HN 0.509 nan 8.210 nan 0.000 0.480 282 S N 1.580 117.317 115.700 0.062 0.000 2.809 282 S HA 0.314 4.784 4.470 -0.000 0.000 0.248 282 S C 0.180 174.798 174.600 0.029 0.000 1.071 282 S CA -0.617 57.609 58.200 0.043 0.000 1.059 282 S CB 0.114 63.340 63.200 0.043 0.000 0.923 282 S HN 0.352 nan 8.310 nan 0.000 0.516 283 S N 4.346 120.060 115.700 0.024 0.000 2.586 283 S HA 0.547 5.017 4.470 -0.000 0.000 0.274 283 S C -2.369 172.207 174.600 -0.039 0.000 1.281 283 S CA -0.920 57.273 58.200 -0.011 0.000 1.035 283 S CB 0.451 63.632 63.200 -0.031 0.000 0.962 283 S HN 0.417 nan 8.310 nan 0.000 0.512 284 P HA 0.162 nan 4.420 nan 0.000 0.267 284 P C 0.481 177.735 177.300 -0.078 0.000 1.200 284 P CA -0.222 62.845 63.100 -0.055 0.000 0.772 284 P CB 0.555 32.224 31.700 -0.052 0.000 0.855 285 R N 1.740 122.207 120.500 -0.056 0.000 2.154 285 R HA -0.189 4.151 4.340 -0.000 0.000 0.248 285 R C 1.949 178.199 176.300 -0.083 0.000 1.155 285 R CA 1.956 58.021 56.100 -0.058 0.000 0.979 285 R CB -0.345 29.933 30.300 -0.037 0.000 0.869 285 R HN 0.650 nan 8.270 nan 0.000 0.452 286 N N -0.074 118.574 118.700 -0.086 0.000 2.300 286 N HA -0.094 4.646 4.740 -0.000 0.000 0.179 286 N C 1.711 177.129 175.510 -0.153 0.000 1.016 286 N CA 1.011 54.005 53.050 -0.093 0.000 0.876 286 N CB -0.322 38.125 38.487 -0.066 0.000 0.979 286 N HN 0.043 nan 8.380 nan 0.000 0.432 287 V N 1.885 121.667 119.914 -0.221 0.000 2.379 287 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 287 V C 2.599 178.279 176.094 -0.691 0.000 1.044 287 V CA 1.023 63.066 62.300 -0.429 0.000 1.036 287 V CB -0.514 31.068 31.823 -0.402 0.000 0.664 287 V HN 0.168 nan 8.190 nan 0.000 0.453 288 L N -0.318 120.650 121.223 -0.424 0.000 2.083 288 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 288 L C 2.578 179.366 176.870 -0.138 0.000 1.083 288 L CA 1.497 56.179 54.840 -0.262 0.000 0.752 288 L CB -0.648 41.354 42.059 -0.094 0.000 0.899 288 L HN 0.280 nan 8.230 nan 0.000 0.433 289 S N -0.399 115.227 115.700 -0.124 0.000 2.383 289 S HA -0.199 4.271 4.470 -0.000 0.000 0.227 289 S C 1.863 176.435 174.600 -0.048 0.000 1.026 289 S CA 1.460 59.622 58.200 -0.063 0.000 0.981 289 S CB -0.147 63.020 63.200 -0.054 0.000 0.818 289 S HN 0.425 nan 8.310 nan 0.000 0.472 290 E N 0.922 121.069 120.200 -0.090 0.000 2.072 290 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 290 E C 1.571 178.220 176.600 0.081 0.000 0.985 290 E CA 1.379 57.764 56.400 -0.025 0.000 0.801 290 E CB -0.462 29.207 29.700 -0.051 0.000 0.750 290 E HN 0.515 nan 8.360 nan 0.000 0.452 291 Y N 0.884 121.151 120.300 -0.056 0.000 2.181 291 Y HA -0.105 4.445 4.550 -0.000 0.000 0.288 291 Y C 2.398 178.229 175.900 -0.114 0.000 1.146 291 Y CA 1.389 59.432 58.100 -0.095 0.000 1.164 291 Y CB -1.067 37.352 38.460 -0.069 0.000 0.982 291 Y HN 0.222 nan 8.280 nan 0.000 0.515 292 Q N -0.241 119.613 119.800 0.089 0.000 2.224 292 Q HA -0.218 4.122 4.340 -0.000 0.000 0.203 292 Q C 2.019 178.017 176.000 -0.003 0.000 0.970 292 Q CA 1.582 57.400 55.803 0.024 0.000 0.865 292 Q CB -0.096 28.651 28.738 0.014 0.000 0.922 292 Q HN 0.620 nan 8.270 nan 0.000 0.445 293 Q N -0.468 119.333 119.800 0.002 0.000 2.432 293 Q HA -0.015 4.325 4.340 -0.000 0.000 0.205 293 Q C 1.278 177.268 176.000 -0.016 0.000 0.945 293 Q CA 0.741 56.550 55.803 0.010 0.000 0.924 293 Q CB 0.061 28.815 28.738 0.025 0.000 1.016 293 Q HN 0.163 nan 8.270 nan 0.000 0.503 294 R N 0.626 121.050 120.500 -0.127 0.000 2.073 294 R HA -0.035 4.305 4.340 -0.000 0.000 0.234 294 R C -0.570 175.583 176.300 -0.244 0.000 1.134 294 R CA 1.674 57.548 56.100 -0.377 0.000 0.952 294 R CB -1.345 28.424 30.300 -0.885 0.000 0.850 294 R HN 0.360 nan 8.270 nan 0.000 0.433 295 P HA -0.182 nan 4.420 nan 0.000 0.218 295 P C 1.021 178.359 177.300 0.063 0.000 1.149 295 P CA 1.153 64.219 63.100 -0.056 0.000 0.817 295 P CB 0.012 31.664 31.700 -0.080 0.000 0.785 296 Q N -0.087 119.773 119.800 0.100 0.000 2.020 296 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 296 Q C 2.386 178.539 176.000 0.256 0.000 0.982 296 Q CA 1.477 57.434 55.803 0.257 0.000 0.838 296 Q CB -0.300 28.578 28.738 0.235 0.000 0.899 296 Q HN -0.152 nan 8.270 nan 0.000 0.423 297 R N 0.589 121.200 120.500 0.185 0.000 2.094 297 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 297 R C 2.166 178.631 176.300 0.276 0.000 1.137 297 R CA 1.818 58.043 56.100 0.209 0.000 0.943 297 R CB -1.203 29.240 30.300 0.238 0.000 0.850 297 R HN 0.431 nan 8.270 nan 0.000 0.433 298 L N -0.182 121.231 121.223 0.317 0.000 1.989 298 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 298 L C 2.230 179.303 176.870 0.338 0.000 1.071 298 L CA 1.820 56.858 54.840 0.330 0.000 0.749 298 L CB -0.745 41.497 42.059 0.305 0.000 0.890 298 L HN 0.129 nan 8.230 nan 0.000 0.431 299 V N -0.388 119.705 119.914 0.299 0.000 2.379 299 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 299 V C 2.705 179.055 176.094 0.427 0.000 1.044 299 V CA 1.531 64.040 62.300 0.348 0.000 1.036 299 V CB -0.770 31.196 31.823 0.239 0.000 0.664 299 V HN 0.731 nan 8.190 nan 0.000 0.453 300 S N -0.428 115.507 115.700 0.391 0.000 2.399 300 S HA -0.285 4.185 4.470 -0.000 0.000 0.231 300 S C 1.998 176.662 174.600 0.107 0.000 1.022 300 S CA 1.715 59.993 58.200 0.131 0.000 0.983 300 S CB -0.788 62.344 63.200 -0.112 0.000 0.803 300 S HN 0.626 nan 8.310 nan 0.000 0.480 301 Y N 1.798 122.148 120.300 0.082 0.000 2.145 301 Y HA -0.071 4.479 4.550 -0.000 0.000 0.286 301 Y C 2.062 177.999 175.900 0.062 0.000 1.145 301 Y CA 1.407 59.541 58.100 0.056 0.000 1.148 301 Y CB -0.811 37.697 38.460 0.080 0.000 0.981 301 Y HN 0.284 nan 8.280 nan 0.000 0.507 302 F N 0.442 120.412 119.950 0.034 0.000 2.091 302 F HA -0.297 4.230 4.527 -0.000 0.000 0.299 302 F C 1.970 177.649 175.800 -0.200 0.000 1.103 302 F CA 2.107 60.071 58.000 -0.059 0.000 1.228 302 F CB -0.686 38.348 39.000 0.056 0.000 0.984 302 F HN 0.080 nan 8.300 nan 0.000 0.477 303 I N 0.214 120.578 120.570 -0.343 0.000 2.202 303 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 303 I C 2.552 178.316 176.117 -0.589 0.000 1.091 303 I CA 1.591 62.462 61.300 -0.714 0.000 1.368 303 I CB -0.677 37.011 38.000 -0.520 0.000 1.058 303 I HN 0.099 nan 8.210 nan 0.000 0.410 304 K N 1.539 121.713 120.400 -0.377 0.000 2.089 304 K HA -0.288 4.032 4.320 -0.000 0.000 0.210 304 K C 2.235 178.621 176.600 -0.356 0.000 1.048 304 K CA 1.822 57.923 56.287 -0.310 0.000 0.926 304 K CB -0.098 32.262 32.500 -0.233 0.000 0.714 304 K HN 0.123 nan 8.250 nan 0.000 0.448 305 K N 0.233 120.348 120.400 -0.475 0.000 2.097 305 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 305 K C 1.839 178.233 176.600 -0.345 0.000 1.049 305 K CA 1.226 57.252 56.287 -0.435 0.000 0.933 305 K CB 0.156 32.348 32.500 -0.513 0.000 0.717 305 K HN 0.032 nan 8.250 nan 0.000 0.442 306 K N 0.513 120.644 120.400 -0.449 0.000 2.062 306 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 306 K C 1.738 178.244 176.600 -0.157 0.000 1.051 306 K CA 0.914 57.016 56.287 -0.308 0.000 0.941 306 K CB -0.027 32.254 32.500 -0.365 0.000 0.719 306 K HN 0.232 nan 8.250 nan 0.000 0.440 307 L N 1.985 123.092 121.223 -0.194 0.000 2.653 307 L HA 0.059 4.399 4.340 -0.000 0.000 0.232 307 L C 0.898 177.715 176.870 -0.089 0.000 1.169 307 L CA -0.362 54.423 54.840 -0.090 0.000 0.951 307 L CB -0.235 41.777 42.059 -0.080 0.000 1.181 307 L HN 0.030 nan 8.230 nan 0.000 0.460 308 S N 0.000 115.632 115.700 -0.113 0.000 2.498 308 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 308 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 308 S CB 0.000 63.132 63.200 -0.113 0.000 0.593 308 S HN 0.000 nan 8.310 nan 0.000 0.517