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 1pt5_1_B DATA FIRST_RESID 2 DATA SEQUENCE STPLQGIKVL DFTGVQSGPS CTQMLAWFGA DVIKIERPGV GDVTRHQLRD DATA SEQUENCE IPDIDALYFT MLNSNKRSIE LNTKTAEGKE VMEKLIREAD ILVENFHPGA DATA SEQUENCE IDHMGFTWEH IQEINPRLIF GSIKGFDECS PYVNVKAYEN VAQAAGGAAS DATA SEQUENCE TTGFWDGPPL VSAAALGDSN TGMHLLIGLL AALLHREKTG RGQRVTMSMQ DATA SEQUENCE DAVLNLCRVK LRDQQRLDKL GYLEEYPQYP NGTFGDAVPR GGNAGGGGQP DATA SEQUENCE GWILKCKGWE TDPNAYIYFT IQEQNWENTC KAIGKPEWIT DPAYSTAHAR DATA SEQUENCE QPHIFDIFAE IEKYTVTIDK HEAVAYLTQF DIPCAPVLSM KEISLDPSLR DATA SEQUENCE QSGSVVEVEQ PLRGKYLTVG CPMKFSAFTP DIKAAPLLGE HTAAVLQELG DATA SEQUENCE YSDDEIAAMK QNHAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.500 174.600 -0.167 0.000 1.055 2 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 2 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 3 T N -1.939 112.460 114.554 -0.258 0.000 2.906 3 T HA 0.752 5.102 4.350 -0.000 0.000 0.295 3 T C -2.518 171.868 174.700 -0.524 0.000 1.075 3 T CA -1.893 59.877 62.100 -0.550 0.000 1.005 3 T CB 1.192 69.834 68.868 -0.376 0.000 1.136 3 T HN 0.307 nan 8.240 nan 0.000 0.498 4 P HA 0.053 nan 4.420 nan 0.000 0.216 4 P C 0.843 177.982 177.300 -0.269 0.000 1.153 4 P CA 1.023 63.818 63.100 -0.507 0.000 0.858 4 P CB 0.067 31.351 31.700 -0.693 0.000 0.789 5 L N -1.659 119.450 121.223 -0.190 0.000 2.965 5 L HA 0.217 4.557 4.340 -0.000 0.000 0.254 5 L C 0.829 177.665 176.870 -0.057 0.000 1.220 5 L CA -0.438 54.360 54.840 -0.070 0.000 1.023 5 L CB -0.322 41.753 42.059 0.027 0.000 1.355 5 L HN -0.000 nan 8.230 nan 0.000 0.545 6 Q N 1.086 120.831 119.800 -0.092 0.000 2.269 6 Q HA 0.085 4.425 4.340 -0.000 0.000 0.300 6 Q C 1.284 177.258 176.000 -0.044 0.000 1.070 6 Q CA 1.344 57.108 55.803 -0.064 0.000 0.957 6 Q CB 0.399 29.088 28.738 -0.082 0.000 1.131 6 Q HN 0.490 nan 8.270 nan 0.000 0.377 7 G N 3.794 112.577 108.800 -0.028 0.000 2.195 7 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 7 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 7 G C 0.062 174.952 174.900 -0.017 0.000 0.984 7 G CA -0.053 45.034 45.100 -0.022 0.000 0.633 7 G HN 0.586 nan 8.290 nan 0.000 0.525 8 I N 1.270 121.831 120.570 -0.015 0.000 2.441 8 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 8 I C 0.589 176.702 176.117 -0.007 0.000 1.049 8 I CA -0.216 61.079 61.300 -0.008 0.000 1.381 8 I CB 1.374 39.373 38.000 -0.002 0.000 1.409 8 I HN 0.163 nan 8.210 nan 0.000 0.523 9 K N 5.753 126.149 120.400 -0.007 0.000 2.274 9 K HA 0.616 4.936 4.320 -0.000 0.000 0.262 9 K C -1.501 175.094 176.600 -0.009 0.000 0.961 9 K CA -0.474 55.807 56.287 -0.010 0.000 0.833 9 K CB 1.584 34.077 32.500 -0.013 0.000 1.102 9 K HN 0.378 nan 8.250 nan 0.000 0.436 10 V N 5.079 124.985 119.914 -0.014 0.000 2.540 10 V HA 0.349 4.469 4.120 -0.000 0.000 0.302 10 V C -0.898 175.188 176.094 -0.014 0.000 1.035 10 V CA -1.090 61.203 62.300 -0.012 0.000 0.873 10 V CB 1.576 33.386 31.823 -0.023 0.000 0.992 10 V HN 0.636 nan 8.190 nan 0.000 0.428 11 L N 3.899 125.118 121.223 -0.007 0.000 2.255 11 L HA 0.466 4.806 4.340 -0.000 0.000 0.289 11 L C -0.057 176.832 176.870 0.032 0.000 1.046 11 L CA -0.125 54.711 54.840 -0.006 0.000 0.816 11 L CB 0.740 42.769 42.059 -0.049 0.000 1.197 11 L HN 0.651 nan 8.230 nan 0.000 0.427 12 D N 3.392 123.820 120.400 0.048 0.000 2.485 12 D HA 0.096 4.735 4.640 -0.000 0.000 0.221 12 D C -0.496 175.904 176.300 0.166 0.000 1.112 12 D CA -0.001 54.031 54.000 0.053 0.000 0.911 12 D CB -0.036 40.764 40.800 -0.000 0.000 1.019 12 D HN 0.323 nan 8.370 nan 0.000 0.516 13 F N 3.835 123.752 119.950 -0.055 0.000 2.611 13 F HA 0.202 4.729 4.527 -0.000 0.000 0.321 13 F C 0.074 175.663 175.800 -0.351 0.000 1.208 13 F CA -0.345 57.638 58.000 -0.029 0.000 1.249 13 F CB 0.165 39.193 39.000 0.046 0.000 1.514 13 F HN 0.194 nan 8.300 nan 0.000 0.561 14 T N -1.659 112.711 114.554 -0.306 0.000 2.864 14 T HA 0.919 5.269 4.350 -0.000 0.000 0.289 14 T C -0.208 174.319 174.700 -0.289 0.000 1.082 14 T CA -0.844 60.941 62.100 -0.525 0.000 1.009 14 T CB 1.944 70.627 68.868 -0.308 0.000 1.234 14 T HN 0.254 nan 8.240 nan 0.000 0.526 15 G N -0.859 107.792 108.800 -0.247 0.000 2.682 15 G HA2 0.678 4.638 3.960 -0.000 0.000 0.290 15 G HA3 0.678 4.638 3.960 -0.000 0.000 0.290 15 G C -0.227 174.617 174.900 -0.094 0.000 1.425 15 G CA -0.239 44.834 45.100 -0.045 0.000 0.807 15 G HN 1.627 nan 8.290 nan 0.000 0.482 16 V N -1.188 118.669 119.914 -0.095 0.000 0.689 16 V HA -0.364 3.755 4.120 -0.000 0.000 0.092 16 V C 1.705 177.643 176.094 -0.259 0.000 0.796 16 V CA 2.300 64.488 62.300 -0.188 0.000 3.102 16 V CB -1.673 30.131 31.823 -0.033 0.000 0.199 16 V HN 1.074 nan 8.190 nan 0.000 0.110 17 Q N -0.664 119.052 119.800 -0.141 0.000 2.580 17 Q HA 0.051 4.391 4.340 -0.000 0.000 0.239 17 Q C 2.184 178.137 176.000 -0.079 0.000 0.873 17 Q CA 1.028 56.780 55.803 -0.086 0.000 0.951 17 Q CB 0.529 29.318 28.738 0.084 0.000 1.172 17 Q HN 1.008 nan 8.270 nan 0.000 0.616 18 S N 0.077 115.731 115.700 -0.077 0.000 2.351 18 S HA -0.108 4.362 4.470 -0.000 0.000 0.220 18 S C 1.962 176.488 174.600 -0.125 0.000 1.035 18 S CA 1.364 59.509 58.200 -0.090 0.000 1.031 18 S CB -1.222 61.918 63.200 -0.100 0.000 0.928 18 S HN 0.505 nan 8.310 nan 0.000 0.433 19 G N 2.903 111.608 108.800 -0.159 0.000 2.433 19 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.216 19 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.216 19 G C -0.658 174.136 174.900 -0.177 0.000 1.186 19 G CA 0.967 45.958 45.100 -0.182 0.000 0.779 19 G HN 0.534 nan 8.290 nan 0.000 0.543 20 P HA -0.083 nan 4.420 nan 0.000 0.218 20 P C 2.376 179.539 177.300 -0.229 0.000 1.149 20 P CA 1.978 64.957 63.100 -0.201 0.000 0.817 20 P CB -0.106 31.471 31.700 -0.205 0.000 0.785 21 S N -1.409 114.177 115.700 -0.191 0.000 2.368 21 S HA -0.247 4.223 4.470 -0.000 0.000 0.225 21 S C 2.194 176.650 174.600 -0.240 0.000 1.030 21 S CA 1.372 59.451 58.200 -0.201 0.000 0.999 21 S CB -1.864 61.266 63.200 -0.116 0.000 0.844 21 S HN 0.263 nan 8.310 nan 0.000 0.459 22 C N 2.930 122.115 119.300 -0.192 0.000 2.413 22 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 22 C C 3.239 178.089 174.990 -0.235 0.000 1.228 22 C CA 1.903 60.810 59.018 -0.184 0.000 1.731 22 C CB -1.806 25.851 27.740 -0.139 0.000 2.042 22 C HN 0.823 nan 8.230 nan 0.000 0.468 23 T N -1.367 113.049 114.554 -0.230 0.000 3.023 23 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 23 T C 1.826 176.325 174.700 -0.336 0.000 1.093 23 T CA 1.597 63.560 62.100 -0.230 0.000 1.129 23 T CB -0.608 68.159 68.868 -0.168 0.000 0.899 23 T HN 0.815 nan 8.240 nan 0.000 0.491 24 Q N 0.145 119.672 119.800 -0.454 0.000 2.084 24 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 24 Q C 2.289 177.684 176.000 -1.007 0.000 0.978 24 Q CA 1.238 56.592 55.803 -0.749 0.000 0.844 24 Q CB -0.221 28.016 28.738 -0.835 0.000 0.898 24 Q HN 0.381 nan 8.270 nan 0.000 0.426 25 M N 0.295 119.425 119.600 -0.783 0.000 2.117 25 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 25 M C 2.259 178.143 176.300 -0.693 0.000 1.065 25 M CA 1.252 56.116 55.300 -0.726 0.000 1.114 25 M CB -0.852 31.401 32.600 -0.579 0.000 1.361 25 M HN 0.332 nan 8.290 nan 0.000 0.408 26 L N -0.115 120.852 121.223 -0.427 0.000 2.013 26 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 26 L C 2.781 179.589 176.870 -0.102 0.000 1.073 26 L CA 1.466 56.193 54.840 -0.188 0.000 0.753 26 L CB -1.024 40.969 42.059 -0.110 0.000 0.890 26 L HN 0.291 nan 8.230 nan 0.000 0.432 27 A N -0.659 122.052 122.820 -0.181 0.000 1.902 27 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 27 A C 1.924 179.587 177.584 0.130 0.000 1.181 27 A CA 1.508 53.505 52.037 -0.067 0.000 0.623 27 A CB -0.836 18.077 19.000 -0.145 0.000 0.818 27 A HN 0.520 nan 8.150 nan 0.000 0.443 28 W N -0.805 120.468 121.300 -0.045 0.000 2.425 28 W HA 0.025 4.684 4.660 -0.000 0.000 0.277 28 W C 1.740 178.436 176.519 0.294 0.000 1.231 28 W CA -0.032 57.347 57.345 0.057 0.000 1.248 28 W CB -1.254 28.193 29.460 -0.021 0.000 1.117 28 W HN 0.440 nan 8.180 nan 0.000 0.568 29 F N -0.158 119.967 119.950 0.293 0.000 2.802 29 F HA 0.194 4.721 4.527 -0.000 0.000 0.300 29 F C 1.991 177.755 175.800 -0.059 0.000 1.168 29 F CA 0.551 58.618 58.000 0.112 0.000 1.433 29 F CB -0.148 38.871 39.000 0.031 0.000 1.115 29 F HN 0.101 nan 8.300 nan 0.000 0.582 30 G N 0.390 109.309 108.800 0.199 0.000 2.184 30 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.206 30 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.206 30 G C 0.202 175.129 174.900 0.044 0.000 0.995 30 G CA -0.279 44.867 45.100 0.076 0.000 0.651 30 G HN 0.482 nan 8.290 nan 0.000 0.511 31 A N 0.197 123.048 122.820 0.053 0.000 2.386 31 A HA 0.525 4.845 4.320 -0.000 0.000 0.248 31 A C 0.256 177.842 177.584 0.004 0.000 1.082 31 A CA 0.716 52.763 52.037 0.018 0.000 0.789 31 A CB 0.373 19.380 19.000 0.012 0.000 1.025 31 A HN 0.571 nan 8.150 nan 0.000 0.490 32 D N 1.454 121.849 120.400 -0.009 0.000 2.352 32 D HA 0.359 4.999 4.640 -0.000 0.000 0.245 32 D C -0.750 175.531 176.300 -0.032 0.000 1.224 32 D CA 0.161 54.148 54.000 -0.022 0.000 0.879 32 D CB 0.429 41.216 40.800 -0.022 0.000 1.057 32 D HN 0.112 nan 8.370 nan 0.000 0.491 33 V N 6.039 125.926 119.914 -0.045 0.000 2.350 33 V HA 0.313 4.432 4.120 -0.000 0.000 0.276 33 V C 0.484 176.551 176.094 -0.046 0.000 1.028 33 V CA -0.706 61.564 62.300 -0.050 0.000 0.860 33 V CB 1.140 32.916 31.823 -0.077 0.000 0.990 33 V HN 0.477 nan 8.190 nan 0.000 0.453 34 I N 5.156 125.712 120.570 -0.024 0.000 2.306 34 I HA 0.353 4.522 4.170 -0.000 0.000 0.288 34 I C 0.347 176.484 176.117 0.034 0.000 1.036 34 I CA -0.376 60.922 61.300 -0.003 0.000 1.221 34 I CB 1.062 39.062 38.000 0.000 0.000 1.385 34 I HN 0.509 nan 8.210 nan 0.000 0.472 35 K N 7.506 127.942 120.400 0.060 0.000 2.349 35 K HA 0.428 4.748 4.320 -0.000 0.000 0.288 35 K C -0.686 176.007 176.600 0.154 0.000 1.058 35 K CA -0.261 56.091 56.287 0.108 0.000 0.953 35 K CB 0.565 33.139 32.500 0.123 0.000 0.997 35 K HN 0.544 nan 8.250 nan 0.000 0.477 36 I N 4.586 125.286 120.570 0.217 0.000 2.321 36 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 36 I C -0.116 176.196 176.117 0.324 0.000 0.998 36 I CA -0.331 61.128 61.300 0.265 0.000 1.227 36 I CB 1.315 39.489 38.000 0.290 0.000 1.368 36 I HN 0.599 nan 8.210 nan 0.000 0.466 37 E N 5.405 125.742 120.200 0.228 0.000 2.288 37 E HA 0.401 4.751 4.350 -0.000 0.000 0.268 37 E C -0.729 175.953 176.600 0.138 0.000 0.885 37 E CA -1.137 55.371 56.400 0.180 0.000 0.767 37 E CB 2.611 32.391 29.700 0.134 0.000 1.220 37 E HN 0.422 nan 8.360 nan 0.000 0.427 38 R N 2.649 123.204 120.500 0.092 0.000 2.449 38 R HA 0.116 4.456 4.340 -0.000 0.000 0.296 38 R C -2.300 174.027 176.300 0.045 0.000 1.047 38 R CA -1.329 54.803 56.100 0.053 0.000 1.018 38 R CB 0.167 30.465 30.300 -0.004 0.000 0.962 38 R HN 0.148 nan 8.270 nan 0.000 0.428 39 P HA -0.021 nan 4.420 nan 0.000 0.262 39 P C 0.249 177.563 177.300 0.023 0.000 1.182 39 P CA 1.072 64.196 63.100 0.040 0.000 0.761 39 P CB 0.772 32.501 31.700 0.049 0.000 0.795 40 G N 1.303 110.117 108.800 0.023 0.000 2.212 40 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.266 40 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.266 40 G C 0.639 175.550 174.900 0.019 0.000 0.978 40 G CA 0.433 45.543 45.100 0.016 0.000 0.632 40 G HN 0.438 nan 8.290 nan 0.000 0.537 41 V N -0.557 119.372 119.914 0.025 0.000 3.278 41 V HA 0.686 4.806 4.120 -0.000 0.000 0.215 41 V C 1.932 178.082 176.094 0.094 0.000 1.287 41 V CA 1.579 63.893 62.300 0.024 0.000 1.302 41 V CB -0.136 31.670 31.823 -0.028 0.000 1.228 41 V HN 2.166 nan 8.190 nan 0.000 0.523 42 G N 1.139 109.971 108.800 0.053 0.000 2.796 42 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.226 42 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.226 42 G C -0.560 174.381 174.900 0.069 0.000 1.381 42 G CA 0.060 45.188 45.100 0.047 0.000 0.867 42 G HN 0.473 nan 8.290 nan 0.000 0.552 43 D N -0.643 119.802 120.400 0.075 0.000 2.583 43 D HA 0.113 4.752 4.640 -0.000 0.000 0.232 43 D C 1.775 178.141 176.300 0.111 0.000 1.128 43 D CA 0.707 54.780 54.000 0.121 0.000 0.859 43 D CB 1.406 42.340 40.800 0.223 0.000 1.169 43 D HN 0.821 nan 8.370 nan 0.000 0.481 44 V N 4.042 124.027 119.914 0.119 0.000 2.453 44 V HA -0.304 3.816 4.120 -0.000 0.000 0.252 44 V C 2.328 178.506 176.094 0.139 0.000 1.068 44 V CA 3.053 65.434 62.300 0.136 0.000 1.070 44 V CB -0.660 31.230 31.823 0.113 0.000 0.664 44 V HN 0.878 nan 8.190 nan 0.000 0.461 45 T N -2.272 112.327 114.554 0.074 0.000 2.929 45 T HA -0.232 4.118 4.350 -0.000 0.000 0.271 45 T C 1.875 176.649 174.700 0.124 0.000 1.085 45 T CA 1.409 63.542 62.100 0.055 0.000 1.125 45 T CB -0.616 68.141 68.868 -0.184 0.000 0.874 45 T HN 0.572 nan 8.240 nan 0.000 0.494 46 R N 0.347 120.835 120.500 -0.020 0.000 2.127 46 R HA -0.048 4.292 4.340 -0.000 0.000 0.238 46 R C 2.020 178.129 176.300 -0.318 0.000 1.134 46 R CA 1.529 57.435 56.100 -0.323 0.000 0.975 46 R CB -0.293 29.612 30.300 -0.660 0.000 0.865 46 R HN 0.656 nan 8.270 nan 0.000 0.447 47 H N -0.692 118.370 119.070 -0.013 0.000 2.652 47 H HA 0.191 4.747 4.556 -0.000 0.000 0.274 47 H C 0.020 175.374 175.328 0.044 0.000 1.021 47 H CA -0.018 56.032 56.048 0.004 0.000 1.187 47 H CB 0.660 30.417 29.762 -0.007 0.000 1.505 47 H HN 0.184 nan 8.280 nan 0.000 0.530 48 Q N 1.264 121.172 119.800 0.180 0.000 2.303 48 Q HA 0.250 4.590 4.340 -0.000 0.000 0.257 48 Q C 0.204 176.292 176.000 0.147 0.000 0.941 48 Q CA -0.379 55.534 55.803 0.184 0.000 0.931 48 Q CB 1.624 30.527 28.738 0.275 0.000 1.215 48 Q HN 0.304 nan 8.270 nan 0.000 0.437 49 L N 2.100 123.377 121.223 0.089 0.000 3.597 49 L HA -0.291 4.049 4.340 -0.000 0.000 0.440 49 L C -0.126 176.769 176.870 0.043 0.000 1.277 49 L CA 0.231 55.099 54.840 0.047 0.000 0.852 49 L CB -1.537 40.531 42.059 0.015 0.000 1.708 49 L HN 0.646 nan 8.230 nan 0.000 0.885 50 R N 1.556 122.082 120.500 0.044 0.000 2.585 50 R HA -0.005 4.335 4.340 -0.000 0.000 0.275 50 R C 1.304 177.614 176.300 0.017 0.000 1.018 50 R CA 0.624 56.739 56.100 0.026 0.000 1.072 50 R CB 0.436 30.746 30.300 0.017 0.000 0.953 50 R HN 0.352 nan 8.270 nan 0.000 0.419 51 D N 2.829 123.236 120.400 0.013 0.000 2.392 51 D HA 0.010 4.650 4.640 -0.000 0.000 0.206 51 D C 0.477 176.783 176.300 0.010 0.000 1.046 51 D CA 0.464 54.471 54.000 0.012 0.000 0.865 51 D CB 0.453 41.262 40.800 0.014 0.000 0.969 51 D HN 0.297 nan 8.370 nan 0.000 0.509 52 I N 1.684 122.257 120.570 0.006 0.000 2.436 52 I HA 0.277 4.446 4.170 -0.000 0.000 0.289 52 I C -2.508 173.609 176.117 0.000 0.000 1.010 52 I CA -2.427 58.876 61.300 0.005 0.000 1.098 52 I CB 2.271 40.274 38.000 0.004 0.000 1.266 52 I HN -0.361 nan 8.210 nan 0.000 0.434 53 P HA 0.082 nan 4.420 nan 0.000 0.266 53 P C -0.350 176.948 177.300 -0.004 0.000 1.195 53 P CA 0.377 63.478 63.100 0.003 0.000 0.768 53 P CB 0.349 32.053 31.700 0.006 0.000 0.838 54 D N -1.015 119.382 120.400 -0.006 0.000 2.946 54 D HA -0.171 4.469 4.640 -0.000 0.000 0.202 54 D C 0.467 176.742 176.300 -0.042 0.000 1.068 54 D CA 1.308 55.300 54.000 -0.014 0.000 1.011 54 D CB -1.445 39.352 40.800 -0.005 0.000 1.105 54 D HN 0.511 nan 8.370 nan 0.000 0.425 55 I N -2.821 117.717 120.570 -0.052 0.000 3.067 55 I HA 0.469 4.639 4.170 -0.000 0.000 0.312 55 I C -0.097 175.952 176.117 -0.114 0.000 1.073 55 I CA -0.932 60.323 61.300 -0.075 0.000 1.016 55 I CB 1.670 39.645 38.000 -0.041 0.000 1.227 55 I HN -0.382 nan 8.210 nan 0.000 0.456 56 D N 3.009 123.326 120.400 -0.138 0.000 2.533 56 D HA 0.207 4.847 4.640 -0.000 0.000 0.236 56 D C 0.306 176.569 176.300 -0.061 0.000 1.137 56 D CA 0.452 54.356 54.000 -0.160 0.000 0.867 56 D CB 1.290 42.010 40.800 -0.134 0.000 1.170 56 D HN 0.757 nan 8.370 nan 0.000 0.474 57 A N 2.753 125.555 122.820 -0.030 0.000 2.406 57 A HA 0.114 4.434 4.320 -0.000 0.000 0.243 57 A C 1.607 179.228 177.584 0.063 0.000 1.082 57 A CA -0.395 51.662 52.037 0.034 0.000 0.786 57 A CB 0.281 19.334 19.000 0.087 0.000 1.029 57 A HN 0.706 nan 8.150 nan 0.000 0.495 58 L N 0.329 121.571 121.223 0.032 0.000 2.127 58 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 58 L C 2.213 179.162 176.870 0.131 0.000 1.089 58 L CA 1.662 56.506 54.840 0.006 0.000 0.757 58 L CB -0.546 41.525 42.059 0.020 0.000 0.899 58 L HN 0.955 nan 8.230 nan 0.000 0.434 59 Y N -0.531 119.787 120.300 0.031 0.000 2.151 59 Y HA -0.399 4.151 4.550 -0.000 0.000 0.284 59 Y C 2.580 178.514 175.900 0.057 0.000 1.166 59 Y CA 1.454 59.583 58.100 0.049 0.000 1.163 59 Y CB -0.032 38.469 38.460 0.068 0.000 0.974 59 Y HN 0.165 nan 8.280 nan 0.000 0.511 60 F N 0.965 120.952 119.950 0.063 0.000 2.128 60 F HA -0.188 4.338 4.527 -0.000 0.000 0.295 60 F C 2.712 178.487 175.800 -0.041 0.000 1.100 60 F CA 2.007 59.980 58.000 -0.046 0.000 1.260 60 F CB -0.779 38.180 39.000 -0.068 0.000 1.009 60 F HN 0.006 nan 8.300 nan 0.000 0.476 61 T N -1.651 112.864 114.554 -0.066 0.000 2.915 61 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 61 T C 1.749 176.396 174.700 -0.088 0.000 1.071 61 T CA 1.415 63.375 62.100 -0.233 0.000 1.132 61 T CB -0.572 67.914 68.868 -0.636 0.000 0.878 61 T HN 0.374 nan 8.240 nan 0.000 0.479 62 M N -0.023 119.588 119.600 0.017 0.000 2.618 62 M HA 0.379 4.859 4.480 -0.000 0.000 0.240 62 M C 1.296 177.641 176.300 0.074 0.000 1.123 62 M CA 0.664 56.080 55.300 0.194 0.000 1.060 62 M CB 0.019 32.754 32.600 0.224 0.000 1.535 62 M HN 0.202 nan 8.290 nan 0.000 0.507 63 L N -1.167 119.991 121.223 -0.108 0.000 2.966 63 L HA 0.193 4.533 4.340 -0.000 0.000 0.262 63 L C 0.097 176.750 176.870 -0.361 0.000 1.165 63 L CA 0.219 54.935 54.840 -0.208 0.000 0.978 63 L CB 0.421 42.359 42.059 -0.201 0.000 1.337 63 L HN 0.221 nan 8.230 nan 0.000 0.563 64 N N -1.570 116.866 118.700 -0.441 0.000 2.305 64 N HA 0.121 4.861 4.740 -0.000 0.000 0.248 64 N C -0.223 175.140 175.510 -0.245 0.000 1.290 64 N CA -0.118 52.638 53.050 -0.490 0.000 0.873 64 N CB 1.002 38.889 38.487 -0.999 0.000 1.261 64 N HN -0.118 nan 8.380 nan 0.000 0.504 65 S N 1.292 116.950 115.700 -0.069 0.000 2.558 65 S HA 0.025 4.494 4.470 -0.000 0.000 0.288 65 S C 0.937 175.601 174.600 0.107 0.000 1.318 65 S CA 0.066 58.360 58.200 0.158 0.000 1.056 65 S CB 0.160 63.643 63.200 0.472 0.000 0.853 65 S HN 0.463 nan 8.310 nan 0.000 0.505 66 N N -0.277 118.518 118.700 0.157 0.000 2.965 66 N HA -0.151 4.589 4.740 -0.000 0.000 0.232 66 N C -0.591 174.937 175.510 0.030 0.000 0.913 66 N CA 1.015 54.145 53.050 0.133 0.000 0.981 66 N CB -0.648 37.981 38.487 0.237 0.000 1.077 66 N HN 0.558 nan 8.380 nan 0.000 0.589 67 K N 1.199 121.596 120.400 -0.006 0.000 2.090 67 K HA 0.426 4.746 4.320 -0.000 0.000 0.250 67 K C 0.469 177.038 176.600 -0.051 0.000 1.004 67 K CA -0.289 55.974 56.287 -0.041 0.000 0.919 67 K CB 1.176 33.647 32.500 -0.049 0.000 1.045 67 K HN 0.047 nan 8.250 nan 0.000 0.471 68 R N 0.261 120.684 120.500 -0.129 0.000 2.598 68 R HA 0.293 4.633 4.340 -0.000 0.000 0.279 68 R C -0.545 175.808 176.300 0.089 0.000 0.984 68 R CA -0.602 55.323 56.100 -0.292 0.000 0.999 68 R CB 1.875 31.871 30.300 -0.507 0.000 1.114 68 R HN 0.461 nan 8.270 nan 0.000 0.493 69 S N 2.614 118.550 115.700 0.394 0.000 2.519 69 S HA 0.537 5.007 4.470 -0.000 0.000 0.309 69 S C -0.446 174.291 174.600 0.229 0.000 1.100 69 S CA -0.858 57.508 58.200 0.278 0.000 1.059 69 S CB 0.491 63.845 63.200 0.257 0.000 1.008 69 S HN 0.538 nan 8.310 nan 0.000 0.478 70 I N 1.237 121.900 120.570 0.156 0.000 2.530 70 I HA 0.681 4.851 4.170 -0.000 0.000 0.297 70 I C -0.543 175.636 176.117 0.102 0.000 1.011 70 I CA -0.818 60.552 61.300 0.117 0.000 1.107 70 I CB 1.926 39.983 38.000 0.095 0.000 1.285 70 I HN 0.448 nan 8.210 nan 0.000 0.436 71 E N 4.911 125.157 120.200 0.076 0.000 2.146 71 E HA 0.581 4.931 4.350 -0.000 0.000 0.282 71 E C -1.369 175.269 176.600 0.064 0.000 0.989 71 E CA -0.636 55.806 56.400 0.071 0.000 0.799 71 E CB 2.142 31.872 29.700 0.050 0.000 1.088 71 E HN 0.476 nan 8.360 nan 0.000 0.397 72 L N 3.775 125.049 121.223 0.085 0.000 2.562 72 L HA 0.258 4.598 4.340 -0.000 0.000 0.266 72 L C -1.400 175.532 176.870 0.102 0.000 0.949 72 L CA -0.244 54.640 54.840 0.074 0.000 0.879 72 L CB 1.897 43.994 42.059 0.062 0.000 1.278 72 L HN 0.416 nan 8.230 nan 0.000 0.404 73 N N 1.725 120.476 118.700 0.084 0.000 2.469 73 N HA 0.181 4.921 4.740 -0.000 0.000 0.239 73 N C 0.669 176.247 175.510 0.113 0.000 1.053 73 N CA 0.363 53.471 53.050 0.096 0.000 0.937 73 N CB 0.859 39.392 38.487 0.077 0.000 1.163 73 N HN 0.783 nan 8.380 nan 0.000 0.509 74 T N 0.327 114.979 114.554 0.162 0.000 3.215 74 T HA 0.043 4.393 4.350 -0.000 0.000 0.254 74 T C 1.040 175.859 174.700 0.198 0.000 1.149 74 T CA 0.567 62.785 62.100 0.198 0.000 1.042 74 T CB -0.050 68.975 68.868 0.262 0.000 0.966 74 T HN 0.442 nan 8.240 nan 0.000 0.534 75 K N 1.507 121.990 120.400 0.138 0.000 2.393 75 K HA 0.102 4.422 4.320 -0.000 0.000 0.193 75 K C 1.037 177.683 176.600 0.077 0.000 1.026 75 K CA 0.278 56.626 56.287 0.102 0.000 1.064 75 K CB 0.353 32.899 32.500 0.076 0.000 0.833 75 K HN 0.584 nan 8.250 nan 0.000 0.521 76 T N -2.671 111.931 114.554 0.079 0.000 2.874 76 T HA 0.411 4.761 4.350 -0.000 0.000 0.281 76 T C 1.365 176.102 174.700 0.061 0.000 0.994 76 T CA -0.409 61.728 62.100 0.062 0.000 1.015 76 T CB 1.817 70.721 68.868 0.059 0.000 1.028 76 T HN -0.001 nan 8.240 nan 0.000 0.523 77 A N 0.963 123.810 122.820 0.045 0.000 1.883 77 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 77 A C 2.183 179.799 177.584 0.053 0.000 1.186 77 A CA 1.796 53.859 52.037 0.044 0.000 0.624 77 A CB -1.154 17.865 19.000 0.031 0.000 0.822 77 A HN 0.934 nan 8.150 nan 0.000 0.444 78 E N -0.326 119.894 120.200 0.034 0.000 2.077 78 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 78 E C 2.109 178.724 176.600 0.026 0.000 0.989 78 E CA 1.163 57.572 56.400 0.015 0.000 0.800 78 E CB -0.603 29.075 29.700 -0.037 0.000 0.746 78 E HN 0.566 nan 8.360 nan 0.000 0.452 79 G N 0.973 109.797 108.800 0.040 0.000 2.418 79 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 79 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 79 G C 1.377 176.343 174.900 0.110 0.000 1.158 79 G CA 0.860 45.995 45.100 0.057 0.000 0.771 79 G HN 0.161 nan 8.290 nan 0.000 0.545 80 K N 0.266 120.766 120.400 0.166 0.000 2.057 80 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 80 K C 2.456 179.221 176.600 0.276 0.000 1.049 80 K CA 1.300 57.765 56.287 0.297 0.000 0.931 80 K CB -0.122 32.502 32.500 0.206 0.000 0.714 80 K HN 0.396 nan 8.250 nan 0.000 0.440 81 E N 0.335 120.639 120.200 0.174 0.000 2.072 81 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 81 E C 2.057 178.759 176.600 0.170 0.000 0.985 81 E CA 1.016 57.517 56.400 0.169 0.000 0.801 81 E CB 0.051 29.846 29.700 0.158 0.000 0.750 81 E HN 0.039 nan 8.360 nan 0.000 0.452 82 V N 1.380 121.379 119.914 0.142 0.000 2.295 82 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 82 V C 2.363 178.478 176.094 0.035 0.000 1.049 82 V CA 1.337 63.718 62.300 0.135 0.000 1.024 82 V CB -0.350 31.491 31.823 0.029 0.000 0.648 82 V HN 0.335 nan 8.190 nan 0.000 0.447 83 M N -0.158 119.417 119.600 -0.042 0.000 2.108 83 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 83 M C 2.243 178.380 176.300 -0.271 0.000 1.066 83 M CA 2.076 57.216 55.300 -0.267 0.000 1.107 83 M CB -1.045 31.252 32.600 -0.506 0.000 1.356 83 M HN 0.598 nan 8.290 nan 0.000 0.406 84 E N 0.041 120.206 120.200 -0.058 0.000 2.051 84 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 84 E C 1.892 178.470 176.600 -0.037 0.000 0.991 84 E CA 1.519 57.920 56.400 0.002 0.000 0.799 84 E CB 0.043 29.830 29.700 0.145 0.000 0.748 84 E HN 0.467 nan 8.360 nan 0.000 0.449 85 K N 0.234 120.635 120.400 0.001 0.000 2.057 85 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 85 K C 2.328 178.907 176.600 -0.035 0.000 1.049 85 K CA 1.355 57.635 56.287 -0.011 0.000 0.931 85 K CB -0.179 32.333 32.500 0.018 0.000 0.714 85 K HN 0.215 nan 8.250 nan 0.000 0.440 86 L N 0.841 122.035 121.223 -0.048 0.000 2.012 86 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 86 L C 2.376 179.189 176.870 -0.096 0.000 1.073 86 L CA 1.261 56.059 54.840 -0.071 0.000 0.748 86 L CB -0.391 41.606 42.059 -0.102 0.000 0.891 86 L HN 0.176 nan 8.230 nan 0.000 0.431 87 I N -0.646 119.838 120.570 -0.143 0.000 2.226 87 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 87 I C 2.800 178.866 176.117 -0.085 0.000 1.100 87 I CA 1.135 62.352 61.300 -0.137 0.000 1.374 87 I CB -0.296 37.582 38.000 -0.204 0.000 1.057 87 I HN 0.233 nan 8.210 nan 0.000 0.413 88 R N 0.762 121.216 120.500 -0.076 0.000 2.120 88 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 88 R C 1.756 178.030 176.300 -0.044 0.000 1.123 88 R CA 1.288 57.353 56.100 -0.058 0.000 0.975 88 R CB 0.100 30.368 30.300 -0.053 0.000 0.866 88 R HN 0.268 nan 8.270 nan 0.000 0.446 89 E N -0.236 119.938 120.200 -0.042 0.000 2.400 89 E HA 0.138 4.488 4.350 -0.000 0.000 0.195 89 E C 0.076 176.661 176.600 -0.026 0.000 1.012 89 E CA 0.416 56.797 56.400 -0.032 0.000 0.875 89 E CB 0.717 30.399 29.700 -0.030 0.000 0.859 89 E HN 0.350 nan 8.360 nan 0.000 0.498 90 A N 0.946 123.749 122.820 -0.028 0.000 2.264 90 A HA 0.246 4.566 4.320 -0.000 0.000 0.304 90 A C 0.611 178.193 177.584 -0.003 0.000 1.100 90 A CA -0.386 51.640 52.037 -0.018 0.000 0.839 90 A CB 0.702 19.686 19.000 -0.026 0.000 1.121 90 A HN -0.132 nan 8.150 nan 0.000 0.496 91 D N -0.472 119.931 120.400 0.006 0.000 2.324 91 D HA 0.200 4.840 4.640 -0.000 0.000 0.212 91 D C -0.054 176.269 176.300 0.038 0.000 0.984 91 D CA 1.241 55.253 54.000 0.020 0.000 0.885 91 D CB 0.370 41.178 40.800 0.013 0.000 0.996 91 D HN 0.458 nan 8.370 nan 0.000 0.505 92 I N 1.218 121.809 120.570 0.034 0.000 2.619 92 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 92 I C -1.088 175.065 176.117 0.059 0.000 1.100 92 I CA -0.684 60.646 61.300 0.050 0.000 1.043 92 I CB 3.377 41.392 38.000 0.025 0.000 1.239 92 I HN -0.204 nan 8.210 nan 0.000 0.420 93 L N 7.025 128.323 121.223 0.126 0.000 2.356 93 L HA 0.728 5.067 4.340 -0.000 0.000 0.277 93 L C -1.513 175.479 176.870 0.202 0.000 0.996 93 L CA -0.593 54.344 54.840 0.163 0.000 0.822 93 L CB 1.754 43.933 42.059 0.200 0.000 1.256 93 L HN 0.333 nan 8.230 nan 0.000 0.413 94 V N 3.892 123.872 119.914 0.111 0.000 2.540 94 V HA 0.558 4.678 4.120 -0.000 0.000 0.302 94 V C -0.795 175.324 176.094 0.040 0.000 1.035 94 V CA -0.452 61.853 62.300 0.009 0.000 0.873 94 V CB 1.965 33.749 31.823 -0.065 0.000 0.992 94 V HN 0.882 nan 8.190 nan 0.000 0.428 95 E N 2.596 122.773 120.200 -0.039 0.000 2.356 95 E HA 0.494 4.844 4.350 -0.000 0.000 0.275 95 E C -0.593 175.838 176.600 -0.282 0.000 0.904 95 E CA -0.924 55.398 56.400 -0.130 0.000 0.757 95 E CB 1.513 31.316 29.700 0.171 0.000 1.232 95 E HN 0.677 nan 8.360 nan 0.000 0.442 96 N N 1.607 120.001 118.700 -0.510 0.000 2.547 96 N HA 0.252 4.992 4.740 -0.000 0.000 0.285 96 N C -1.153 174.143 175.510 -0.357 0.000 1.600 96 N CA -0.654 52.173 53.050 -0.372 0.000 0.872 96 N CB 0.200 38.508 38.487 -0.299 0.000 1.412 96 N HN 0.215 nan 8.380 nan 0.000 0.489 97 F N 1.622 121.490 119.950 -0.137 0.000 2.368 97 F HA 0.222 4.749 4.527 -0.000 0.000 0.308 97 F C 1.853 177.568 175.800 -0.143 0.000 1.198 97 F CA -1.174 56.716 58.000 -0.184 0.000 1.130 97 F CB 0.420 39.246 39.000 -0.289 0.000 1.300 97 F HN 0.182 nan 8.300 nan 0.000 0.537 98 H N 0.010 119.188 119.070 0.179 0.000 2.929 98 H HA 0.091 4.647 4.556 -0.000 0.000 0.358 98 H C -2.654 172.721 175.328 0.077 0.000 1.111 98 H CA -1.814 54.283 56.048 0.081 0.000 1.409 98 H CB -0.449 29.350 29.762 0.061 0.000 1.373 98 H HN 0.146 nan 8.280 nan 0.000 0.610 99 P HA -0.047 nan 4.420 nan 0.000 0.261 99 P C 1.071 178.482 177.300 0.186 0.000 1.173 99 P CA 2.119 65.324 63.100 0.175 0.000 0.760 99 P CB 0.290 32.095 31.700 0.175 0.000 0.783 100 G N 2.712 111.511 108.800 -0.003 0.000 2.284 100 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.247 100 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.247 100 G C 1.246 175.864 174.900 -0.469 0.000 1.012 100 G CA 0.600 45.528 45.100 -0.288 0.000 0.618 100 G HN 0.667 nan 8.290 nan 0.000 0.521 101 A N 0.424 123.061 122.820 -0.305 0.000 1.851 101 A HA 0.209 4.529 4.320 -0.000 0.000 0.216 101 A C 2.342 179.903 177.584 -0.038 0.000 1.195 101 A CA 2.263 54.101 52.037 -0.331 0.000 0.622 101 A CB -0.476 18.104 19.000 -0.699 0.000 0.831 101 A HN 1.256 nan 8.150 nan 0.000 0.444 102 I N -0.480 120.153 120.570 0.105 0.000 2.286 102 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 102 I C 1.659 177.900 176.117 0.207 0.000 1.115 102 I CA 1.843 63.321 61.300 0.295 0.000 1.392 102 I CB -0.234 38.029 38.000 0.437 0.000 1.065 102 I HN 0.283 nan 8.210 nan 0.000 0.418 103 D N 0.265 120.709 120.400 0.074 0.000 2.092 103 D HA -0.239 4.401 4.640 -0.000 0.000 0.193 103 D C 2.052 178.406 176.300 0.090 0.000 0.994 103 D CA 1.521 55.547 54.000 0.044 0.000 0.828 103 D CB -0.616 40.154 40.800 -0.049 0.000 0.963 103 D HN 0.449 nan 8.370 nan 0.000 0.450 104 H N -0.296 118.826 119.070 0.087 0.000 2.456 104 H HA 0.018 4.574 4.556 -0.000 0.000 0.296 104 H C 2.000 177.348 175.328 0.034 0.000 1.079 104 H CA 0.546 56.627 56.048 0.055 0.000 1.322 104 H CB -0.448 29.358 29.762 0.074 0.000 1.388 104 H HN 0.247 nan 8.280 nan 0.000 0.538 105 M N -0.767 118.938 119.600 0.175 0.000 2.630 105 M HA 0.052 4.532 4.480 -0.000 0.000 0.254 105 M C 1.359 177.588 176.300 -0.118 0.000 1.092 105 M CA 0.937 56.312 55.300 0.125 0.000 1.087 105 M CB 0.517 33.311 32.600 0.324 0.000 1.453 105 M HN 0.483 nan 8.290 nan 0.000 0.509 106 G N -0.059 108.649 108.800 -0.153 0.000 2.176 106 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.232 106 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.232 106 G C 0.039 174.651 174.900 -0.479 0.000 0.986 106 G CA -0.583 44.285 45.100 -0.387 0.000 0.643 106 G HN 0.459 nan 8.290 nan 0.000 0.522 107 F N 3.149 123.159 119.950 0.099 0.000 2.578 107 F HA 0.411 4.938 4.527 -0.000 0.000 0.314 107 F C 1.433 177.246 175.800 0.022 0.000 1.225 107 F CA 0.007 58.048 58.000 0.068 0.000 1.215 107 F CB 0.386 39.389 39.000 0.004 0.000 1.448 107 F HN 0.185 nan 8.300 nan 0.000 0.548 108 T N -3.143 111.499 114.554 0.147 0.000 2.828 108 T HA -0.102 4.248 4.350 -0.000 0.000 0.290 108 T C 1.260 176.047 174.700 0.145 0.000 1.019 108 T CA -0.708 61.481 62.100 0.147 0.000 1.031 108 T CB 1.000 69.940 68.868 0.120 0.000 1.001 108 T HN 0.668 nan 8.240 nan 0.000 0.531 109 W N 1.449 122.742 121.300 -0.012 0.000 2.321 109 W HA -0.245 4.415 4.660 0.000 0.000 0.306 109 W C 1.417 177.945 176.519 0.013 0.000 1.217 109 W CA 1.646 58.978 57.345 -0.021 0.000 1.257 109 W CB -0.111 29.452 29.460 0.171 0.000 1.145 109 W HN 0.807 nan 8.180 nan 0.000 0.509 110 E N -0.973 119.162 120.200 -0.108 0.000 2.118 110 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 110 E C 2.065 178.562 176.600 -0.171 0.000 0.992 110 E CA 1.829 58.076 56.400 -0.255 0.000 0.804 110 E CB -0.996 28.659 29.700 -0.075 0.000 0.741 110 E HN 0.489 nan 8.360 nan 0.000 0.458 111 H N -0.376 118.602 119.070 -0.153 0.000 2.372 111 H HA 0.029 4.585 4.556 -0.000 0.000 0.301 111 H C 2.074 177.337 175.328 -0.109 0.000 1.065 111 H CA 0.963 56.945 56.048 -0.110 0.000 1.364 111 H CB 0.093 29.814 29.762 -0.069 0.000 1.406 111 H HN 0.114 nan 8.280 nan 0.000 0.521 112 I N 1.049 121.529 120.570 -0.149 0.000 2.194 112 I HA -0.343 3.827 4.170 -0.000 0.000 0.246 112 I C 2.777 178.724 176.117 -0.283 0.000 1.093 112 I CA 1.372 62.557 61.300 -0.191 0.000 1.355 112 I CB -0.335 37.598 38.000 -0.113 0.000 1.046 112 I HN 0.396 nan 8.210 nan 0.000 0.413 113 Q N 0.435 119.926 119.800 -0.515 0.000 2.096 113 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 113 Q C 2.133 177.949 176.000 -0.306 0.000 0.982 113 Q CA 1.878 57.345 55.803 -0.560 0.000 0.850 113 Q CB -0.005 28.205 28.738 -0.880 0.000 0.901 113 Q HN 0.578 nan 8.270 nan 0.000 0.422 114 E N 0.097 120.141 120.200 -0.259 0.000 2.072 114 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 114 E C 2.011 178.515 176.600 -0.160 0.000 0.985 114 E CA 1.059 57.359 56.400 -0.165 0.000 0.801 114 E CB -0.163 29.482 29.700 -0.092 0.000 0.750 114 E HN 0.399 nan 8.360 nan 0.000 0.452 115 I N 0.899 121.333 120.570 -0.227 0.000 2.226 115 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 115 I C 1.023 177.070 176.117 -0.117 0.000 1.100 115 I CA 0.762 61.953 61.300 -0.181 0.000 1.374 115 I CB -0.042 37.820 38.000 -0.229 0.000 1.057 115 I HN 0.045 nan 8.210 nan 0.000 0.413 116 N N -0.021 118.610 118.700 -0.114 0.000 2.664 116 N HA 0.151 4.891 4.740 -0.000 0.000 0.268 116 N C -2.224 173.256 175.510 -0.050 0.000 1.222 116 N CA -1.641 51.369 53.050 -0.066 0.000 0.805 116 N CB 1.268 39.728 38.487 -0.046 0.000 1.399 116 N HN -0.195 nan 8.380 nan 0.000 0.547 117 P HA -0.006 nan 4.420 nan 0.000 0.234 117 P C 0.536 177.849 177.300 0.022 0.000 1.167 117 P CA 0.666 63.746 63.100 -0.033 0.000 0.763 117 P CB 0.485 32.161 31.700 -0.041 0.000 0.835 118 R N -0.971 119.542 120.500 0.023 0.000 2.280 118 R HA 0.197 4.537 4.340 -0.000 0.000 0.195 118 R C 1.054 177.398 176.300 0.072 0.000 0.935 118 R CA -0.397 55.725 56.100 0.038 0.000 1.033 118 R CB -0.210 30.099 30.300 0.015 0.000 0.964 118 R HN 0.208 nan 8.270 nan 0.000 0.489 119 L N 1.840 123.120 121.223 0.095 0.000 2.416 119 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 119 L C -0.392 176.607 176.870 0.215 0.000 1.161 119 L CA 0.134 55.052 54.840 0.129 0.000 0.845 119 L CB 0.621 42.748 42.059 0.114 0.000 1.119 119 L HN -0.046 nan 8.230 nan 0.000 0.464 120 I N 5.451 126.114 120.570 0.156 0.000 2.315 120 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 120 I C -0.768 175.448 176.117 0.164 0.000 1.006 120 I CA -0.200 61.178 61.300 0.130 0.000 1.265 120 I CB 1.001 39.036 38.000 0.059 0.000 1.387 120 I HN 0.454 nan 8.210 nan 0.000 0.475 121 F N 6.377 126.269 119.950 -0.097 0.000 2.361 121 F HA 0.702 5.229 4.527 0.000 0.000 0.364 121 F C 0.323 176.011 175.800 -0.186 0.000 1.117 121 F CA -1.190 56.743 58.000 -0.111 0.000 1.071 121 F CB 0.995 39.939 39.000 -0.093 0.000 1.188 121 F HN 0.359 nan 8.300 nan 0.000 0.464 122 G N 3.320 111.841 108.800 -0.466 0.000 2.343 122 G HA2 0.480 4.440 3.960 -0.000 0.000 0.319 122 G HA3 0.480 4.440 3.960 -0.000 0.000 0.319 122 G C -1.360 173.110 174.900 -0.717 0.000 1.126 122 G CA -0.603 44.187 45.100 -0.518 0.000 0.889 122 G HN 0.722 nan 8.290 nan 0.000 0.457 123 S N 1.721 117.033 115.700 -0.647 0.000 2.557 123 S HA 0.649 5.119 4.470 -0.000 0.000 0.291 123 S C -0.594 173.831 174.600 -0.291 0.000 1.116 123 S CA -0.683 57.212 58.200 -0.507 0.000 0.992 123 S CB 0.817 63.675 63.200 -0.570 0.000 1.028 123 S HN 0.450 nan 8.310 nan 0.000 0.484 124 I N 4.544 124.980 120.570 -0.224 0.000 2.441 124 I HA 0.579 4.749 4.170 -0.000 0.000 0.295 124 I C -0.188 175.845 176.117 -0.140 0.000 0.994 124 I CA -0.715 60.481 61.300 -0.174 0.000 1.144 124 I CB 1.578 39.475 38.000 -0.172 0.000 1.314 124 I HN 0.440 nan 8.210 nan 0.000 0.445 125 K N 2.979 123.309 120.400 -0.117 0.000 2.495 125 K HA 0.410 4.730 4.320 -0.000 0.000 0.268 125 K C 0.627 177.150 176.600 -0.129 0.000 1.008 125 K CA -0.657 55.584 56.287 -0.076 0.000 0.882 125 K CB 1.657 34.150 32.500 -0.010 0.000 1.443 125 K HN 0.666 nan 8.250 nan 0.000 0.447 126 G N 0.197 108.922 108.800 -0.125 0.000 2.408 126 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.217 126 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.217 126 G C 0.036 174.521 174.900 -0.691 0.000 1.150 126 G CA 1.025 45.888 45.100 -0.394 0.000 0.776 126 G HN 0.303 nan 8.290 nan 0.000 0.542 127 F N -0.649 119.310 119.950 0.015 0.000 2.629 127 F HA 0.407 4.934 4.527 -0.000 0.000 0.316 127 F C -0.642 175.169 175.800 0.018 0.000 1.081 127 F CA -1.351 56.672 58.000 0.038 0.000 0.954 127 F CB 1.408 40.471 39.000 0.105 0.000 1.337 127 F HN -0.225 nan 8.300 nan 0.000 0.474 128 D N 0.602 121.127 120.400 0.208 0.000 2.360 128 D HA 0.031 4.671 4.640 -0.000 0.000 0.242 128 D C 1.119 177.480 176.300 0.100 0.000 1.184 128 D CA 0.079 54.141 54.000 0.103 0.000 0.930 128 D CB 0.742 41.584 40.800 0.070 0.000 1.161 128 D HN 0.720 nan 8.370 nan 0.000 0.447 129 E N 0.194 120.432 120.200 0.062 0.000 2.130 129 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 129 E C 1.356 177.983 176.600 0.045 0.000 0.998 129 E CA 1.232 57.666 56.400 0.056 0.000 0.806 129 E CB 0.091 29.818 29.700 0.046 0.000 0.738 129 E HN 0.480 nan 8.360 nan 0.000 0.459 130 C N 0.441 119.762 119.300 0.035 0.000 2.456 130 C HA 0.094 4.554 4.460 -0.000 0.000 0.279 130 C C 1.632 176.617 174.990 -0.008 0.000 1.427 130 C CA -0.265 58.761 59.018 0.014 0.000 1.778 130 C CB -0.887 26.859 27.740 0.011 0.000 1.842 130 C HN 0.247 nan 8.230 nan 0.000 0.531 131 S N 1.727 117.433 115.700 0.009 0.000 2.564 131 S HA 0.136 4.606 4.470 -0.000 0.000 0.278 131 S C -0.814 173.699 174.600 -0.145 0.000 1.333 131 S CA -0.829 57.340 58.200 -0.051 0.000 1.048 131 S CB 0.852 64.082 63.200 0.051 0.000 0.900 131 S HN 0.296 nan 8.310 nan 0.000 0.505 132 P HA -0.076 nan 4.420 nan 0.000 0.225 132 P C 0.129 177.213 177.300 -0.361 0.000 1.148 132 P CA 1.308 64.185 63.100 -0.371 0.000 0.779 132 P CB -0.144 31.221 31.700 -0.560 0.000 0.780 133 Y N -1.364 118.755 120.300 -0.303 0.000 2.571 133 Y HA 0.128 4.678 4.550 -0.000 0.000 0.275 133 Y C 2.243 177.978 175.900 -0.276 0.000 1.179 133 Y CA -0.677 57.110 58.100 -0.521 0.000 1.242 133 Y CB 0.084 37.705 38.460 -1.398 0.000 1.126 133 Y HN -0.236 nan 8.280 nan 0.000 0.524 134 V N 1.235 121.177 119.914 0.046 0.000 2.380 134 V HA -0.323 3.797 4.120 -0.000 0.000 0.251 134 V C 1.339 177.528 176.094 0.159 0.000 1.063 134 V CA 2.284 64.668 62.300 0.139 0.000 1.055 134 V CB -0.107 31.768 31.823 0.086 0.000 0.657 134 V HN 0.529 nan 8.190 nan 0.000 0.455 135 N N -0.295 118.476 118.700 0.118 0.000 2.336 135 N HA 0.125 4.865 4.740 -0.000 0.000 0.189 135 N C 0.136 175.720 175.510 0.123 0.000 1.113 135 N CA 0.181 53.303 53.050 0.120 0.000 0.858 135 N CB 0.502 39.044 38.487 0.093 0.000 0.970 135 N HN 0.380 nan 8.380 nan 0.000 0.471 136 V N 1.753 121.753 119.914 0.144 0.000 2.614 136 V HA 0.082 4.201 4.120 -0.000 0.000 0.291 136 V C 0.733 176.946 176.094 0.198 0.000 1.049 136 V CA -0.489 61.891 62.300 0.132 0.000 1.038 136 V CB 0.967 32.806 31.823 0.026 0.000 0.980 136 V HN -0.004 nan 8.190 nan 0.000 0.481 137 K N 3.021 123.491 120.400 0.116 0.000 2.270 137 K HA 0.652 4.972 4.320 -0.000 0.000 0.276 137 K C -0.164 176.466 176.600 0.050 0.000 1.023 137 K CA -0.037 56.285 56.287 0.058 0.000 0.955 137 K CB 1.093 33.610 32.500 0.029 0.000 0.975 137 K HN 0.854 nan 8.250 nan 0.000 0.471 138 A N 2.927 125.693 122.820 -0.090 0.000 2.414 138 A HA 0.600 4.920 4.320 -0.000 0.000 0.306 138 A C -1.714 175.696 177.584 -0.291 0.000 1.054 138 A CA -0.639 51.341 52.037 -0.095 0.000 0.724 138 A CB 0.671 19.576 19.000 -0.158 0.000 1.267 138 A HN 0.615 nan 8.150 nan 0.000 0.418 139 Y N -0.202 120.099 120.300 0.001 0.000 2.621 139 Y HA 0.451 5.001 4.550 -0.000 0.000 0.334 139 Y C 1.569 177.459 175.900 -0.017 0.000 1.074 139 Y CA 0.003 58.106 58.100 0.005 0.000 1.149 139 Y CB 1.302 39.777 38.460 0.025 0.000 1.302 139 Y HN 0.953 nan 8.280 nan 0.000 0.501 140 E N 0.977 121.283 120.200 0.177 0.000 2.239 140 E HA -0.355 3.994 4.350 -0.000 0.000 0.240 140 E C 1.131 177.761 176.600 0.050 0.000 1.079 140 E CA 2.766 59.217 56.400 0.085 0.000 0.991 140 E CB -0.280 29.478 29.700 0.097 0.000 0.863 140 E HN 0.708 nan 8.360 nan 0.000 0.491 141 N N -0.762 117.977 118.700 0.066 0.000 2.409 141 N HA -0.048 4.692 4.740 -0.000 0.000 0.179 141 N C 1.759 177.293 175.510 0.039 0.000 1.032 141 N CA 0.989 54.062 53.050 0.039 0.000 0.898 141 N CB -0.041 38.465 38.487 0.031 0.000 0.971 141 N HN 0.114 nan 8.380 nan 0.000 0.441 142 V N 1.397 121.347 119.914 0.060 0.000 2.343 142 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 142 V C 2.419 178.524 176.094 0.019 0.000 1.051 142 V CA 1.859 64.194 62.300 0.059 0.000 1.036 142 V CB -0.918 30.960 31.823 0.093 0.000 0.654 142 V HN 0.274 nan 8.190 nan 0.000 0.451 143 A N -0.944 121.844 122.820 -0.053 0.000 1.930 143 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 143 A C 2.186 179.740 177.584 -0.049 0.000 1.175 143 A CA 1.682 53.645 52.037 -0.123 0.000 0.627 143 A CB -0.449 18.443 19.000 -0.179 0.000 0.815 143 A HN 0.618 nan 8.150 nan 0.000 0.443 144 Q N -0.674 119.114 119.800 -0.019 0.000 2.124 144 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 144 Q C 2.414 178.424 176.000 0.017 0.000 0.977 144 Q CA 1.349 57.150 55.803 -0.003 0.000 0.850 144 Q CB -0.354 28.386 28.738 0.002 0.000 0.901 144 Q HN 0.702 nan 8.270 nan 0.000 0.429 145 A N 0.987 123.825 122.820 0.030 0.000 1.898 145 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 145 A C 2.231 179.859 177.584 0.073 0.000 1.181 145 A CA 1.465 53.530 52.037 0.047 0.000 0.620 145 A CB -0.548 18.480 19.000 0.047 0.000 0.819 145 A HN 0.372 nan 8.150 nan 0.000 0.442 146 A N -1.002 121.877 122.820 0.098 0.000 2.119 146 A HA 0.300 4.620 4.320 -0.000 0.000 0.216 146 A C 2.023 179.684 177.584 0.128 0.000 1.152 146 A CA 1.416 53.558 52.037 0.175 0.000 0.708 146 A CB -0.656 18.561 19.000 0.362 0.000 0.805 146 A HN 0.717 nan 8.150 nan 0.000 0.460 147 G N -2.453 106.382 108.800 0.058 0.000 3.126 147 G HA2 0.393 4.353 3.960 -0.000 0.000 0.224 147 G HA3 0.393 4.353 3.960 -0.000 0.000 0.224 147 G C 1.018 175.936 174.900 0.031 0.000 1.142 147 G CA 0.531 45.649 45.100 0.030 0.000 0.759 147 G HN 1.507 nan 8.290 nan 0.000 0.550 148 G N -0.646 108.180 108.800 0.043 0.000 2.238 148 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.217 148 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.217 148 G C 1.430 176.354 174.900 0.040 0.000 0.996 148 G CA 0.925 46.051 45.100 0.045 0.000 0.632 148 G HN 1.027 nan 8.290 nan 0.000 0.503 149 A N 0.866 123.701 122.820 0.026 0.000 1.873 149 A HA 0.480 4.800 4.320 -0.000 0.000 0.215 149 A C 2.818 180.415 177.584 0.022 0.000 1.186 149 A CA 2.881 54.929 52.037 0.018 0.000 0.616 149 A CB -0.921 18.081 19.000 0.004 0.000 0.823 149 A HN 1.736 nan 8.150 nan 0.000 0.442 150 A N -0.726 122.108 122.820 0.024 0.000 1.933 150 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 150 A C 2.464 180.070 177.584 0.037 0.000 1.175 150 A CA 2.129 54.181 52.037 0.025 0.000 0.628 150 A CB -0.976 18.040 19.000 0.026 0.000 0.814 150 A HN 0.615 nan 8.150 nan 0.000 0.444 151 S N -0.326 115.404 115.700 0.049 0.000 2.383 151 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 151 S C 1.776 176.423 174.600 0.079 0.000 1.030 151 S CA 2.371 60.610 58.200 0.065 0.000 1.002 151 S CB -0.484 62.757 63.200 0.069 0.000 0.829 151 S HN 0.804 nan 8.310 nan 0.000 0.467 152 T N -1.956 112.642 114.554 0.074 0.000 3.085 152 T HA 0.318 4.667 4.350 -0.000 0.000 0.264 152 T C 0.314 175.049 174.700 0.059 0.000 1.019 152 T CA -0.306 61.853 62.100 0.098 0.000 0.910 152 T CB 0.373 69.309 68.868 0.113 0.000 1.059 152 T HN 0.150 nan 8.240 nan 0.000 0.542 153 T N 1.823 116.390 114.554 0.023 0.000 2.824 153 T HA 0.689 5.039 4.350 -0.000 0.000 0.280 153 T C 0.509 175.185 174.700 -0.039 0.000 0.995 153 T CA 0.307 62.392 62.100 -0.026 0.000 1.009 153 T CB 1.234 70.085 68.868 -0.028 0.000 0.955 153 T HN 0.772 nan 8.240 nan 0.000 0.452 154 G N 2.176 110.908 108.800 -0.113 0.000 2.384 154 G HA2 0.040 4.000 3.960 -0.000 0.000 0.204 154 G HA3 0.040 4.000 3.960 -0.000 0.000 0.204 154 G C -1.461 173.291 174.900 -0.247 0.000 1.237 154 G CA -1.002 44.032 45.100 -0.110 0.000 1.060 154 G HN 0.554 nan 8.290 nan 0.000 0.514 155 F N 0.544 120.379 119.950 -0.191 0.000 2.470 155 F HA 0.536 5.063 4.527 -0.000 0.000 0.329 155 F C 1.542 177.192 175.800 -0.251 0.000 1.072 155 F CA 0.245 58.002 58.000 -0.406 0.000 0.989 155 F CB 1.284 39.871 39.000 -0.689 0.000 1.193 155 F HN 0.742 nan 8.300 nan 0.000 0.481 156 W N -0.093 121.356 121.300 0.247 0.000 2.392 156 W HA -0.092 4.568 4.660 -0.000 0.000 0.279 156 W C 0.898 177.493 176.519 0.126 0.000 1.225 156 W CA 1.033 58.471 57.345 0.155 0.000 1.233 156 W CB -0.798 28.740 29.460 0.130 0.000 1.122 156 W HN 0.401 nan 8.180 nan 0.000 0.561 157 D N -0.426 119.922 120.400 -0.087 0.000 2.424 157 D HA 0.311 4.951 4.640 -0.000 0.000 0.220 157 D C 0.732 177.007 176.300 -0.042 0.000 1.150 157 D CA 0.023 54.029 54.000 0.009 0.000 0.831 157 D CB -0.247 40.560 40.800 0.012 0.000 0.981 157 D HN 0.151 nan 8.370 nan 0.000 0.500 158 G N 0.333 109.116 108.800 -0.028 0.000 3.042 158 G HA2 0.631 4.591 3.960 -0.000 0.000 0.278 158 G HA3 0.631 4.591 3.960 -0.000 0.000 0.278 158 G C -2.824 172.089 174.900 0.022 0.000 1.371 158 G CA -1.444 43.648 45.100 -0.013 0.000 1.009 158 G HN -0.046 nan 8.290 nan 0.000 0.523 159 P HA 0.370 nan 4.420 nan 0.000 0.277 159 P C -2.744 174.575 177.300 0.031 0.000 1.271 159 P CA -1.351 61.764 63.100 0.026 0.000 0.795 159 P CB 0.336 32.045 31.700 0.015 0.000 1.101 160 P HA 0.110 nan 4.420 nan 0.000 0.266 160 P C -0.632 176.679 177.300 0.019 0.000 1.193 160 P CA 0.397 63.517 63.100 0.033 0.000 0.770 160 P CB 0.160 31.881 31.700 0.035 0.000 0.836 161 L N 4.252 125.482 121.223 0.011 0.000 2.386 161 L HA 0.456 4.796 4.340 -0.000 0.000 0.271 161 L C -0.624 176.243 176.870 -0.005 0.000 0.993 161 L CA -0.967 53.873 54.840 -0.000 0.000 0.819 161 L CB 1.994 44.047 42.059 -0.010 0.000 1.294 161 L HN 0.213 nan 8.230 nan 0.000 0.414 162 V N 1.619 121.530 119.914 -0.006 0.000 2.881 162 V HA 0.619 4.739 4.120 -0.000 0.000 0.303 162 V C 0.330 176.413 176.094 -0.017 0.000 1.070 162 V CA -0.206 62.090 62.300 -0.007 0.000 1.074 162 V CB 1.321 33.142 31.823 -0.003 0.000 1.012 162 V HN 0.925 nan 8.190 nan 0.000 0.482 163 S N 2.846 118.535 115.700 -0.018 0.000 2.562 163 S HA 0.619 5.089 4.470 -0.000 0.000 0.275 163 S C 1.298 175.886 174.600 -0.021 0.000 1.281 163 S CA -0.096 58.088 58.200 -0.026 0.000 1.045 163 S CB 1.240 64.424 63.200 -0.026 0.000 0.962 163 S HN 1.600 nan 8.310 nan 0.000 0.503 164 A N 4.338 127.142 122.820 -0.026 0.000 1.978 164 A HA 0.263 4.583 4.320 -0.000 0.000 0.220 164 A C 1.335 178.911 177.584 -0.015 0.000 1.170 164 A CA 1.305 53.329 52.037 -0.022 0.000 0.636 164 A CB -1.261 17.723 19.000 -0.025 0.000 0.810 164 A HN 1.284 nan 8.150 nan 0.000 0.448 165 A N -0.396 122.415 122.820 -0.015 0.000 2.462 165 A HA 0.499 4.819 4.320 -0.000 0.000 0.243 165 A C 0.776 178.361 177.584 0.002 0.000 1.076 165 A CA 0.236 52.269 52.037 -0.006 0.000 0.773 165 A CB -0.084 18.910 19.000 -0.010 0.000 1.010 165 A HN 1.366 nan 8.150 nan 0.000 0.493 166 A N 3.004 125.832 122.820 0.013 0.000 3.048 166 A HA 0.405 4.725 4.320 -0.000 0.000 0.264 166 A C 1.057 178.650 177.584 0.014 0.000 1.796 166 A CA -0.312 51.737 52.037 0.021 0.000 1.445 166 A CB -0.929 18.093 19.000 0.038 0.000 1.074 166 A HN 0.846 nan 8.150 nan 0.000 0.621 167 L N 0.483 121.708 121.223 0.003 0.000 2.083 167 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 167 L C 2.544 179.399 176.870 -0.025 0.000 1.083 167 L CA 1.551 56.387 54.840 -0.006 0.000 0.752 167 L CB -0.320 41.731 42.059 -0.013 0.000 0.899 167 L HN 0.638 nan 8.230 nan 0.000 0.433 168 G N -1.377 107.408 108.800 -0.025 0.000 2.539 168 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.215 168 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.215 168 G C 0.893 175.767 174.900 -0.044 0.000 1.141 168 G CA 0.215 45.284 45.100 -0.051 0.000 0.806 168 G HN 0.233 nan 8.290 nan 0.000 0.533 169 D N 0.220 120.616 120.400 -0.008 0.000 2.799 169 D HA 0.102 4.742 4.640 -0.000 0.000 0.267 169 D C 2.697 178.993 176.300 -0.006 0.000 1.468 169 D CA 0.614 54.613 54.000 -0.002 0.000 1.077 169 D CB -0.423 40.406 40.800 0.048 0.000 1.065 169 D HN 0.024 nan 8.370 nan 0.000 0.359 170 S N 0.866 116.575 115.700 0.014 0.000 2.383 170 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 170 S C 1.653 176.264 174.600 0.019 0.000 1.030 170 S CA 1.310 59.514 58.200 0.007 0.000 1.002 170 S CB -0.391 62.821 63.200 0.021 0.000 0.829 170 S HN 0.234 nan 8.310 nan 0.000 0.467 171 N N 1.230 119.952 118.700 0.037 0.000 2.069 171 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 171 N C 1.558 177.160 175.510 0.154 0.000 1.031 171 N CA 2.215 55.323 53.050 0.097 0.000 0.852 171 N CB -0.685 37.847 38.487 0.074 0.000 1.018 171 N HN 0.286 nan 8.380 nan 0.000 0.423 172 T N -1.096 113.479 114.554 0.035 0.000 2.746 172 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 172 T C 1.774 176.481 174.700 0.012 0.000 1.039 172 T CA 1.330 63.426 62.100 -0.007 0.000 1.142 172 T CB -1.002 67.817 68.868 -0.082 0.000 0.866 172 T HN 0.481 nan 8.240 nan 0.000 0.444 173 G N 1.758 110.547 108.800 -0.018 0.000 2.440 173 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 173 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 173 G C 1.517 176.400 174.900 -0.028 0.000 1.154 173 G CA 0.785 45.856 45.100 -0.049 0.000 0.767 173 G HN 0.301 nan 8.290 nan 0.000 0.552 174 M N 0.225 119.827 119.600 0.003 0.000 2.175 174 M HA 0.029 4.509 4.480 -0.000 0.000 0.264 174 M C 2.157 178.430 176.300 -0.044 0.000 1.063 174 M CA 0.879 56.165 55.300 -0.024 0.000 1.119 174 M CB -1.423 31.157 32.600 -0.033 0.000 1.377 174 M HN 0.332 nan 8.290 nan 0.000 0.415 175 H N -0.483 118.564 119.070 -0.038 0.000 2.353 175 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 175 H C 2.162 177.459 175.328 -0.052 0.000 1.090 175 H CA 1.436 57.460 56.048 -0.039 0.000 1.327 175 H CB -0.179 29.555 29.762 -0.047 0.000 1.383 175 H HN 0.208 nan 8.280 nan 0.000 0.508 176 L N 1.060 122.309 121.223 0.044 0.000 2.046 176 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 176 L C 2.427 179.276 176.870 -0.036 0.000 1.077 176 L CA 1.070 55.891 54.840 -0.031 0.000 0.747 176 L CB -0.715 41.296 42.059 -0.080 0.000 0.896 176 L HN 0.109 nan 8.230 nan 0.000 0.432 177 L N -0.345 120.860 121.223 -0.031 0.000 2.013 177 L HA -0.236 4.103 4.340 -0.000 0.000 0.212 177 L C 2.364 179.245 176.870 0.017 0.000 1.073 177 L CA 1.958 56.790 54.840 -0.013 0.000 0.753 177 L CB -0.621 41.429 42.059 -0.016 0.000 0.890 177 L HN 0.325 nan 8.230 nan 0.000 0.432 178 I N -0.488 120.082 120.570 0.001 0.000 2.163 178 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 178 I C 2.468 178.586 176.117 0.002 0.000 1.085 178 I CA 1.518 62.818 61.300 0.001 0.000 1.347 178 I CB -1.100 36.873 38.000 -0.045 0.000 1.044 178 I HN 0.454 nan 8.210 nan 0.000 0.408 179 G N 0.778 109.573 108.800 -0.009 0.000 2.418 179 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 179 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 179 G C 1.693 176.584 174.900 -0.015 0.000 1.158 179 G CA 0.445 45.534 45.100 -0.018 0.000 0.771 179 G HN 0.273 nan 8.290 nan 0.000 0.545 180 L N -0.118 121.095 121.223 -0.017 0.000 2.046 180 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 180 L C 2.887 179.770 176.870 0.022 0.000 1.077 180 L CA 0.573 55.409 54.840 -0.007 0.000 0.747 180 L CB -0.427 41.624 42.059 -0.013 0.000 0.896 180 L HN 0.181 nan 8.230 nan 0.000 0.432 181 L N -0.369 120.877 121.223 0.038 0.000 2.056 181 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 181 L C 2.907 179.797 176.870 0.033 0.000 1.078 181 L CA 1.053 55.922 54.840 0.048 0.000 0.749 181 L CB -0.763 41.340 42.059 0.072 0.000 0.901 181 L HN 0.223 nan 8.230 nan 0.000 0.433 182 A N 0.193 123.026 122.820 0.023 0.000 1.933 182 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 182 A C 2.523 180.135 177.584 0.046 0.000 1.175 182 A CA 1.703 53.749 52.037 0.015 0.000 0.628 182 A CB -0.638 18.357 19.000 -0.009 0.000 0.814 182 A HN 0.396 nan 8.150 nan 0.000 0.444 183 A N -0.457 122.395 122.820 0.053 0.000 1.969 183 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 183 A C 2.135 179.773 177.584 0.091 0.000 1.169 183 A CA 1.324 53.417 52.037 0.093 0.000 0.635 183 A CB -0.497 18.533 19.000 0.050 0.000 0.810 183 A HN 0.471 nan 8.150 nan 0.000 0.445 184 L N -0.845 120.413 121.223 0.059 0.000 2.056 184 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 184 L C 2.528 179.430 176.870 0.054 0.000 1.078 184 L CA 0.960 55.828 54.840 0.047 0.000 0.749 184 L CB -0.456 41.621 42.059 0.030 0.000 0.901 184 L HN 0.372 nan 8.230 nan 0.000 0.433 185 L N -1.247 120.010 121.223 0.058 0.000 2.046 185 L HA -0.275 4.065 4.340 -0.000 0.000 0.208 185 L C 2.594 179.534 176.870 0.117 0.000 1.077 185 L CA 1.364 56.239 54.840 0.059 0.000 0.747 185 L CB -0.701 41.378 42.059 0.034 0.000 0.896 185 L HN 0.326 nan 8.230 nan 0.000 0.432 186 H N -0.045 119.030 119.070 0.008 0.000 2.352 186 H HA -0.220 4.336 4.556 -0.000 0.000 0.299 186 H C 2.522 177.860 175.328 0.017 0.000 1.097 186 H CA 1.402 57.457 56.048 0.013 0.000 1.311 186 H CB 0.282 30.053 29.762 0.015 0.000 1.377 186 H HN 0.154 nan 8.280 nan 0.000 0.504 187 R N 0.629 121.171 120.500 0.068 0.000 2.120 187 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 187 R C 1.889 178.191 176.300 0.003 0.000 1.123 187 R CA 1.304 57.400 56.100 -0.007 0.000 0.975 187 R CB 0.105 30.415 30.300 0.015 0.000 0.866 187 R HN 0.396 nan 8.270 nan 0.000 0.446 188 E N 0.800 121.017 120.200 0.029 0.000 2.160 188 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 188 E C 1.580 178.193 176.600 0.021 0.000 0.991 188 E CA 1.446 57.859 56.400 0.021 0.000 0.810 188 E CB 0.077 29.791 29.700 0.024 0.000 0.742 188 E HN 0.490 nan 8.360 nan 0.000 0.466 189 K N -0.366 120.056 120.400 0.037 0.000 2.202 189 K HA 0.011 4.330 4.320 -0.000 0.000 0.201 189 K C 2.198 178.797 176.600 -0.003 0.000 1.051 189 K CA 1.325 57.633 56.287 0.036 0.000 0.977 189 K CB 0.095 32.651 32.500 0.094 0.000 0.792 189 K HN 0.111 nan 8.250 nan 0.000 0.469 190 T N -2.690 111.829 114.554 -0.058 0.000 3.051 190 T HA 0.158 4.508 4.350 -0.000 0.000 0.255 190 T C 1.613 176.279 174.700 -0.057 0.000 1.085 190 T CA 0.497 62.542 62.100 -0.093 0.000 1.109 190 T CB 0.282 69.017 68.868 -0.222 0.000 0.921 190 T HN 0.309 nan 8.240 nan 0.000 0.488 191 G N 1.863 110.638 108.800 -0.041 0.000 2.168 191 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.263 191 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.263 191 G C 0.116 175.002 174.900 -0.022 0.000 0.977 191 G CA 0.117 45.203 45.100 -0.024 0.000 0.659 191 G HN 0.661 nan 8.290 nan 0.000 0.533 192 R N -0.105 120.372 120.500 -0.037 0.000 2.803 192 R HA 0.649 4.989 4.340 -0.000 0.000 0.276 192 R C 0.793 177.103 176.300 0.017 0.000 0.978 192 R CA -0.075 56.021 56.100 -0.008 0.000 0.939 192 R CB 1.343 31.637 30.300 -0.010 0.000 1.179 192 R HN 0.295 nan 8.270 nan 0.000 0.472 193 G N 0.240 109.091 108.800 0.085 0.000 2.535 193 G HA2 0.408 4.368 3.960 -0.000 0.000 0.282 193 G HA3 0.408 4.368 3.960 -0.000 0.000 0.282 193 G C -0.517 174.513 174.900 0.217 0.000 1.350 193 G CA -0.106 45.082 45.100 0.146 0.000 1.039 193 G HN 0.586 nan 8.290 nan 0.000 0.509 194 Q N -2.312 117.625 119.800 0.229 0.000 2.841 194 Q HA 0.401 4.741 4.340 -0.000 0.000 0.309 194 Q C -1.271 174.541 176.000 -0.313 0.000 0.868 194 Q CA -1.029 54.869 55.803 0.158 0.000 0.760 194 Q CB 1.250 30.043 28.738 0.092 0.000 1.454 194 Q HN 0.555 nan 8.270 nan 0.000 0.449 195 R N 0.868 120.953 120.500 -0.691 0.000 2.346 195 R HA 0.625 4.965 4.340 -0.000 0.000 0.311 195 R C -1.451 174.587 176.300 -0.437 0.000 0.983 195 R CA -0.419 55.150 56.100 -0.884 0.000 0.880 195 R CB 1.611 31.046 30.300 -1.442 0.000 1.100 195 R HN 0.475 nan 8.270 nan 0.000 0.453 196 V N 4.049 123.732 119.914 -0.384 0.000 2.409 196 V HA 0.336 4.456 4.120 -0.000 0.000 0.291 196 V C -0.085 175.828 176.094 -0.302 0.000 1.020 196 V CA -0.697 61.449 62.300 -0.257 0.000 0.848 196 V CB 1.613 33.329 31.823 -0.179 0.000 0.990 196 V HN 0.975 nan 8.190 nan 0.000 0.430 197 T N 2.575 116.994 114.554 -0.224 0.000 2.856 197 T HA 0.859 5.209 4.350 -0.000 0.000 0.283 197 T C -0.733 173.882 174.700 -0.142 0.000 1.008 197 T CA -0.746 61.228 62.100 -0.208 0.000 0.997 197 T CB 1.979 70.748 68.868 -0.166 0.000 0.992 197 T HN 0.462 nan 8.240 nan 0.000 0.454 198 M N 3.395 122.911 119.600 -0.139 0.000 2.267 198 M HA 0.523 5.003 4.480 -0.000 0.000 0.289 198 M C -0.447 175.780 176.300 -0.120 0.000 1.043 198 M CA -0.460 54.774 55.300 -0.109 0.000 0.928 198 M CB 2.128 34.674 32.600 -0.091 0.000 1.613 198 M HN 0.949 nan 8.290 nan 0.000 0.450 199 S N 4.321 119.951 115.700 -0.116 0.000 2.617 199 S HA 0.522 4.992 4.470 -0.000 0.000 0.283 199 S C 0.855 175.340 174.600 -0.192 0.000 1.189 199 S CA -0.724 57.391 58.200 -0.142 0.000 1.036 199 S CB 1.089 64.227 63.200 -0.104 0.000 1.014 199 S HN 0.900 nan 8.310 nan 0.000 0.522 200 M N 1.239 120.691 119.600 -0.246 0.000 2.175 200 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 200 M C 2.537 178.681 176.300 -0.259 0.000 1.063 200 M CA 1.547 56.697 55.300 -0.250 0.000 1.119 200 M CB -0.490 31.947 32.600 -0.272 0.000 1.377 200 M HN 0.933 nan 8.290 nan 0.000 0.415 201 Q N 0.818 120.420 119.800 -0.329 0.000 2.061 201 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 201 Q C 1.255 177.179 176.000 -0.127 0.000 0.984 201 Q CA 1.824 57.502 55.803 -0.209 0.000 0.846 201 Q CB 0.023 28.678 28.738 -0.138 0.000 0.902 201 Q HN 0.420 nan 8.270 nan 0.000 0.421 202 D N 0.014 120.334 120.400 -0.132 0.000 2.144 202 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 202 D C 1.674 177.838 176.300 -0.227 0.000 0.984 202 D CA 1.249 55.171 54.000 -0.130 0.000 0.834 202 D CB -0.203 40.531 40.800 -0.111 0.000 0.955 202 D HN 0.417 nan 8.370 nan 0.000 0.465 203 A N 0.453 123.086 122.820 -0.313 0.000 1.898 203 A HA -0.122 4.197 4.320 -0.000 0.000 0.216 203 A C 2.508 179.912 177.584 -0.301 0.000 1.181 203 A CA 1.144 52.868 52.037 -0.522 0.000 0.620 203 A CB -0.686 18.074 19.000 -0.399 0.000 0.819 203 A HN 0.141 nan 8.150 nan 0.000 0.442 204 V N -0.193 119.616 119.914 -0.174 0.000 2.295 204 V HA -0.221 3.898 4.120 -0.000 0.000 0.246 204 V C 2.483 178.537 176.094 -0.067 0.000 1.049 204 V CA 1.887 64.131 62.300 -0.094 0.000 1.024 204 V CB -0.839 30.943 31.823 -0.069 0.000 0.648 204 V HN 0.579 nan 8.190 nan 0.000 0.447 205 L N 0.949 122.130 121.223 -0.070 0.000 2.042 205 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 205 L C 2.203 179.054 176.870 -0.032 0.000 1.076 205 L CA 2.230 57.049 54.840 -0.036 0.000 0.749 205 L CB -1.246 40.796 42.059 -0.028 0.000 0.893 205 L HN 0.432 nan 8.230 nan 0.000 0.432 206 N N -0.516 118.145 118.700 -0.065 0.000 2.094 206 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 206 N C 1.854 177.381 175.510 0.028 0.000 1.023 206 N CA 1.679 54.722 53.050 -0.011 0.000 0.857 206 N CB -0.121 38.368 38.487 0.004 0.000 1.013 206 N HN 0.456 nan 8.380 nan 0.000 0.426 207 L N 0.140 121.375 121.223 0.019 0.000 2.376 207 L HA -0.067 4.273 4.340 -0.000 0.000 0.219 207 L C 1.482 178.362 176.870 0.017 0.000 1.133 207 L CA 0.362 55.221 54.840 0.032 0.000 0.816 207 L CB -0.035 42.043 42.059 0.032 0.000 0.933 207 L HN 0.341 nan 8.230 nan 0.000 0.449 208 C N -0.742 118.564 119.300 0.011 0.000 2.614 208 C HA 0.087 4.547 4.460 -0.000 0.000 0.299 208 C C 2.512 177.516 174.990 0.023 0.000 1.293 208 C CA -0.512 58.517 59.018 0.019 0.000 1.713 208 C CB -1.108 26.643 27.740 0.018 0.000 1.890 208 C HN 0.435 nan 8.230 nan 0.000 0.602 209 R N 1.080 121.593 120.500 0.021 0.000 2.103 209 R HA -0.148 4.192 4.340 -0.000 0.000 0.242 209 R C 1.741 178.056 176.300 0.024 0.000 1.142 209 R CA 1.791 57.903 56.100 0.020 0.000 0.960 209 R CB -0.212 30.101 30.300 0.020 0.000 0.858 209 R HN 0.401 nan 8.270 nan 0.000 0.439 210 V N 1.498 121.430 119.914 0.030 0.000 2.490 210 V HA -0.203 3.916 4.120 -0.000 0.000 0.250 210 V C 2.109 178.238 176.094 0.059 0.000 1.061 210 V CA 1.640 63.965 62.300 0.041 0.000 1.064 210 V CB -0.329 31.519 31.823 0.043 0.000 0.670 210 V HN 0.292 nan 8.190 nan 0.000 0.461 211 K N -0.233 120.205 120.400 0.064 0.000 2.217 211 K HA 0.009 4.329 4.320 -0.000 0.000 0.202 211 K C 1.946 178.573 176.600 0.045 0.000 1.051 211 K CA 0.770 57.105 56.287 0.080 0.000 0.952 211 K CB -0.471 32.082 32.500 0.088 0.000 0.736 211 K HN 0.378 nan 8.250 nan 0.000 0.453 212 L N 1.623 122.864 121.223 0.029 0.000 2.109 212 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 212 L C 2.508 179.377 176.870 -0.001 0.000 1.086 212 L CA 1.392 56.239 54.840 0.013 0.000 0.760 212 L CB -0.343 41.723 42.059 0.011 0.000 0.910 212 L HN 0.042 nan 8.230 nan 0.000 0.437 213 R N -0.334 120.168 120.500 0.004 0.000 2.083 213 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 213 R C 1.768 178.051 176.300 -0.027 0.000 1.137 213 R CA 2.179 58.274 56.100 -0.008 0.000 0.951 213 R CB -0.457 29.846 30.300 0.006 0.000 0.851 213 R HN 0.405 nan 8.270 nan 0.000 0.434 214 D N 0.127 120.522 120.400 -0.009 0.000 2.144 214 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 214 D C 1.909 178.145 176.300 -0.108 0.000 0.984 214 D CA 1.090 55.056 54.000 -0.056 0.000 0.834 214 D CB -0.316 40.483 40.800 -0.003 0.000 0.955 214 D HN 0.252 nan 8.370 nan 0.000 0.465 215 Q N 0.938 120.701 119.800 -0.061 0.000 2.084 215 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 215 Q C 1.956 177.907 176.000 -0.082 0.000 0.978 215 Q CA 1.567 57.332 55.803 -0.063 0.000 0.844 215 Q CB -0.191 28.533 28.738 -0.024 0.000 0.898 215 Q HN 0.351 nan 8.270 nan 0.000 0.426 216 Q N -0.669 119.087 119.800 -0.073 0.000 2.079 216 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 216 Q C 2.201 178.129 176.000 -0.120 0.000 0.974 216 Q CA 1.360 57.115 55.803 -0.079 0.000 0.840 216 Q CB -0.059 28.643 28.738 -0.059 0.000 0.898 216 Q HN 0.328 nan 8.270 nan 0.000 0.430 217 R N 0.189 120.600 120.500 -0.148 0.000 2.073 217 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 217 R C 2.279 178.401 176.300 -0.296 0.000 1.134 217 R CA 1.084 57.053 56.100 -0.218 0.000 0.952 217 R CB -0.444 29.720 30.300 -0.227 0.000 0.850 217 R HN 0.153 nan 8.270 nan 0.000 0.433 218 L N 1.535 122.588 121.223 -0.284 0.000 2.042 218 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 218 L C 1.307 178.053 176.870 -0.206 0.000 1.076 218 L CA 1.945 56.604 54.840 -0.301 0.000 0.749 218 L CB -0.496 41.416 42.059 -0.244 0.000 0.893 218 L HN 0.089 nan 8.230 nan 0.000 0.432 219 D N -0.459 119.855 120.400 -0.143 0.000 2.149 219 D HA -0.231 4.409 4.640 -0.000 0.000 0.198 219 D C 2.161 178.397 176.300 -0.107 0.000 0.990 219 D CA 1.474 55.416 54.000 -0.097 0.000 0.839 219 D CB 0.033 40.791 40.800 -0.071 0.000 0.948 219 D HN 0.385 nan 8.370 nan 0.000 0.460 220 K N -0.096 120.220 120.400 -0.140 0.000 2.076 220 K HA 0.054 4.374 4.320 -0.000 0.000 0.204 220 K C 2.020 178.521 176.600 -0.165 0.000 1.051 220 K CA 0.636 56.843 56.287 -0.133 0.000 0.949 220 K CB 0.159 32.578 32.500 -0.136 0.000 0.726 220 K HN 0.065 nan 8.250 nan 0.000 0.443 221 L N -1.913 119.140 121.223 -0.283 0.000 2.425 221 L HA 0.289 4.629 4.340 -0.000 0.000 0.215 221 L C 1.297 177.983 176.870 -0.307 0.000 1.065 221 L CA 0.466 55.061 54.840 -0.408 0.000 0.842 221 L CB 0.434 41.958 42.059 -0.892 0.000 1.033 221 L HN 0.558 nan 8.230 nan 0.000 0.474 222 G N 0.130 108.761 108.800 -0.281 0.000 2.176 222 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.253 222 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.253 222 G C 0.016 174.839 174.900 -0.129 0.000 0.979 222 G CA 0.364 45.403 45.100 -0.102 0.000 0.641 222 G HN 0.455 nan 8.290 nan 0.000 0.530 223 Y N -2.354 117.686 120.300 -0.434 0.000 2.656 223 Y HA 0.757 5.307 4.550 -0.000 0.000 0.334 223 Y C -0.917 174.425 175.900 -0.929 0.000 1.179 223 Y CA -2.141 55.411 58.100 -0.913 0.000 1.050 223 Y CB 1.003 39.270 38.460 -0.323 0.000 1.308 223 Y HN 0.143 nan 8.280 nan 0.000 0.456 224 L N 2.795 123.378 121.223 -1.067 0.000 2.353 224 L HA 0.383 4.723 4.340 -0.000 0.000 0.270 224 L C 0.803 177.579 176.870 -0.158 0.000 1.003 224 L CA -0.529 53.992 54.840 -0.532 0.000 0.862 224 L CB 1.826 43.493 42.059 -0.653 0.000 1.221 224 L HN 0.950 nan 8.230 nan 0.000 0.430 225 E N 1.926 121.977 120.200 -0.249 0.000 2.265 225 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 225 E C 1.054 177.603 176.600 -0.085 0.000 0.996 225 E CA 1.200 57.282 56.400 -0.531 0.000 0.832 225 E CB 0.209 29.694 29.700 -0.357 0.000 0.756 225 E HN 0.705 nan 8.360 nan 0.000 0.491 226 E N 0.423 120.696 120.200 0.122 0.000 2.472 226 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 226 E C -0.346 176.430 176.600 0.294 0.000 1.033 226 E CA -0.259 56.250 56.400 0.183 0.000 0.886 226 E CB -0.230 29.558 29.700 0.147 0.000 0.944 226 E HN 0.244 nan 8.360 nan 0.000 0.492 227 Y N 1.619 122.051 120.300 0.220 0.000 2.326 227 Y HA 0.200 4.750 4.550 -0.000 0.000 0.333 227 Y C -1.287 174.763 175.900 0.250 0.000 1.240 227 Y CA -2.077 56.195 58.100 0.287 0.000 1.365 227 Y CB 0.671 39.382 38.460 0.418 0.000 1.289 227 Y HN -0.118 nan 8.280 nan 0.000 0.548 228 P HA -0.200 nan 4.420 nan 0.000 0.217 228 P C 0.779 178.044 177.300 -0.058 0.000 1.148 228 P CA 1.647 64.835 63.100 0.148 0.000 0.828 228 P CB 0.290 31.979 31.700 -0.017 0.000 0.783 229 Q N -2.795 116.932 119.800 -0.122 0.000 2.436 229 Q HA -0.061 4.279 4.340 -0.000 0.000 0.209 229 Q C 0.407 176.345 176.000 -0.103 0.000 0.965 229 Q CA 0.635 56.221 55.803 -0.362 0.000 0.910 229 Q CB -0.573 27.647 28.738 -0.863 0.000 0.980 229 Q HN 0.362 nan 8.270 nan 0.000 0.491 230 Y N 1.117 121.487 120.300 0.117 0.000 2.323 230 Y HA 0.284 4.834 4.550 -0.000 0.000 0.331 230 Y C -1.960 173.957 175.900 0.029 0.000 1.092 230 Y CA -2.636 55.583 58.100 0.199 0.000 1.150 230 Y CB 1.545 40.206 38.460 0.335 0.000 1.200 230 Y HN -0.057 nan 8.280 nan 0.000 0.472 231 P HA 0.134 nan 4.420 nan 0.000 0.275 231 P C -0.349 176.731 177.300 -0.368 0.000 1.310 231 P CA 0.483 63.057 63.100 -0.876 0.000 0.904 231 P CB 0.652 31.670 31.700 -1.138 0.000 1.381 232 N N 0.005 118.560 118.700 -0.242 0.000 2.280 232 N HA 0.090 4.830 4.740 -0.000 0.000 0.192 232 N C 1.156 176.569 175.510 -0.163 0.000 1.109 232 N CA 0.392 53.335 53.050 -0.178 0.000 0.855 232 N CB 0.582 38.982 38.487 -0.144 0.000 0.974 232 N HN 0.185 nan 8.380 nan 0.000 0.482 233 G N -0.273 108.408 108.800 -0.198 0.000 2.795 233 G HA2 0.531 4.491 3.960 -0.000 0.000 0.267 233 G HA3 0.531 4.491 3.960 -0.000 0.000 0.267 233 G C -0.493 174.271 174.900 -0.226 0.000 1.362 233 G CA -0.227 44.728 45.100 -0.242 0.000 1.048 233 G HN 0.133 nan 8.290 nan 0.000 0.547 234 T N -2.612 111.773 114.554 -0.281 0.000 2.916 234 T HA 0.716 5.066 4.350 -0.000 0.000 0.292 234 T C -1.222 173.274 174.700 -0.339 0.000 1.055 234 T CA -0.652 61.344 62.100 -0.173 0.000 1.009 234 T CB 1.831 70.666 68.868 -0.055 0.000 1.118 234 T HN 0.205 nan 8.240 nan 0.000 0.497 235 F N 0.064 120.046 119.950 0.054 0.000 2.480 235 F HA 0.725 5.251 4.527 -0.000 0.000 0.329 235 F C 1.051 176.875 175.800 0.040 0.000 1.091 235 F CA -0.418 57.611 58.000 0.049 0.000 0.972 235 F CB 2.143 41.175 39.000 0.053 0.000 1.150 235 F HN 1.026 nan 8.300 nan 0.000 0.467 236 G N 0.285 109.209 108.800 0.207 0.000 2.736 236 G HA2 0.214 4.174 3.960 -0.000 0.000 0.229 236 G HA3 0.214 4.174 3.960 -0.000 0.000 0.229 236 G C -0.026 174.947 174.900 0.121 0.000 1.380 236 G CA -0.313 44.866 45.100 0.133 0.000 1.040 236 G HN 0.605 nan 8.290 nan 0.000 0.568 237 D N -0.917 119.531 120.400 0.081 0.000 2.349 237 D HA 0.344 4.984 4.640 -0.000 0.000 0.215 237 D C 0.823 177.148 176.300 0.043 0.000 1.016 237 D CA 0.453 54.485 54.000 0.053 0.000 0.870 237 D CB 0.201 41.024 40.800 0.039 0.000 0.917 237 D HN 0.470 nan 8.370 nan 0.000 0.524 238 A N 0.271 123.129 122.820 0.063 0.000 2.374 238 A HA 0.568 4.888 4.320 -0.000 0.000 0.317 238 A C -0.295 177.333 177.584 0.073 0.000 1.094 238 A CA -0.803 51.268 52.037 0.056 0.000 0.765 238 A CB 1.805 20.842 19.000 0.062 0.000 1.268 238 A HN -0.001 nan 8.150 nan 0.000 0.438 239 V N 3.845 123.787 119.914 0.046 0.000 2.625 239 V HA 0.101 4.221 4.120 -0.000 0.000 0.305 239 V C -1.457 174.726 176.094 0.149 0.000 1.055 239 V CA 0.099 62.431 62.300 0.053 0.000 1.209 239 V CB -0.238 31.620 31.823 0.058 0.000 0.877 239 V HN 0.862 nan 8.190 nan 0.000 0.489 240 P HA 0.396 nan 4.420 nan 0.000 0.284 240 P C -0.622 176.899 177.300 0.370 0.000 1.287 240 P CA -1.002 62.264 63.100 0.276 0.000 0.824 240 P CB 1.053 32.916 31.700 0.272 0.000 1.180 241 R N -0.713 119.973 120.500 0.311 0.000 2.543 241 R HA 0.434 4.774 4.340 -0.000 0.000 0.277 241 R C 1.219 177.758 176.300 0.398 0.000 1.074 241 R CA 0.149 56.410 56.100 0.269 0.000 1.076 241 R CB 0.050 30.450 30.300 0.166 0.000 0.993 241 R HN 0.669 nan 8.270 nan 0.000 0.459 242 G N 0.984 109.931 108.800 0.245 0.000 3.735 242 G HA2 0.341 4.301 3.960 -0.000 0.000 0.283 242 G HA3 0.341 4.301 3.960 -0.000 0.000 0.283 242 G C 0.724 175.762 174.900 0.231 0.000 1.007 242 G CA 0.211 45.497 45.100 0.310 0.000 0.821 242 G HN 0.944 nan 8.290 nan 0.000 0.505 243 G N 1.486 110.097 108.800 -0.315 0.000 2.591 243 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.298 243 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.298 243 G C 0.640 175.029 174.900 -0.852 0.000 1.195 243 G CA 0.363 44.683 45.100 -1.300 0.000 0.989 243 G HN 0.351 nan 8.290 nan 0.000 0.551 244 N N 2.392 120.391 118.700 -1.169 0.000 2.320 244 N HA 0.510 5.250 4.740 -0.000 0.000 0.237 244 N C 0.866 176.179 175.510 -0.329 0.000 1.129 244 N CA 0.764 53.259 53.050 -0.926 0.000 0.854 244 N CB 0.309 38.005 38.487 -1.319 0.000 1.083 244 N HN 0.920 nan 8.380 nan 0.000 0.504 245 A N -0.463 122.400 122.820 0.072 0.000 2.386 245 A HA 0.444 4.764 4.320 -0.000 0.000 0.246 245 A C 1.665 179.363 177.584 0.189 0.000 1.089 245 A CA 0.274 52.516 52.037 0.343 0.000 0.790 245 A CB -0.047 19.110 19.000 0.261 0.000 1.042 245 A HN 0.274 nan 8.150 nan 0.000 0.497 246 G N -0.235 108.706 108.800 0.235 0.000 2.462 246 G HA2 0.285 4.245 3.960 -0.000 0.000 0.220 246 G HA3 0.285 4.245 3.960 -0.000 0.000 0.220 246 G C 1.386 176.310 174.900 0.040 0.000 1.121 246 G CA 1.256 46.468 45.100 0.186 0.000 0.758 246 G HN 2.291 nan 8.290 nan 0.000 0.559 247 G N -0.316 108.479 108.800 -0.009 0.000 2.591 247 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.298 247 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.298 247 G C 1.424 176.334 174.900 0.015 0.000 1.195 247 G CA 0.854 45.938 45.100 -0.027 0.000 0.989 247 G HN 1.240 nan 8.290 nan 0.000 0.551 248 G N 1.094 109.897 108.800 0.006 0.000 2.509 248 G HA2 0.440 4.400 3.960 -0.000 0.000 0.218 248 G HA3 0.440 4.400 3.960 -0.000 0.000 0.218 248 G C 1.110 176.022 174.900 0.019 0.000 1.124 248 G CA 1.552 46.662 45.100 0.017 0.000 0.776 248 G HN 1.531 nan 8.290 nan 0.000 0.547 249 G N -1.069 107.740 108.800 0.016 0.000 2.510 249 G HA2 0.453 4.413 3.960 -0.000 0.000 0.280 249 G HA3 0.453 4.413 3.960 -0.000 0.000 0.280 249 G C -0.054 174.890 174.900 0.073 0.000 1.386 249 G CA -0.495 44.626 45.100 0.035 0.000 1.047 249 G HN 0.144 nan 8.290 nan 0.000 0.527 250 Q N -0.139 119.719 119.800 0.098 0.000 2.382 250 Q HA 0.210 4.549 4.340 -0.000 0.000 0.229 250 Q C -2.108 174.002 176.000 0.184 0.000 1.006 250 Q CA -1.249 54.628 55.803 0.123 0.000 0.916 250 Q CB 0.506 29.315 28.738 0.119 0.000 1.235 250 Q HN 0.162 nan 8.270 nan 0.000 0.512 251 P HA 0.087 nan 4.420 nan 0.000 0.265 251 P C -0.521 177.017 177.300 0.396 0.000 1.187 251 P CA 0.465 63.716 63.100 0.251 0.000 0.766 251 P CB 0.423 32.221 31.700 0.164 0.000 0.820 252 G N 1.049 110.139 108.800 0.482 0.000 2.488 252 G HA2 0.527 4.487 3.960 -0.000 0.000 0.301 252 G HA3 0.527 4.487 3.960 -0.000 0.000 0.301 252 G C -2.494 172.399 174.900 -0.011 0.000 1.339 252 G CA -0.494 44.818 45.100 0.353 0.000 0.803 252 G HN 0.519 nan 8.290 nan 0.000 0.482 253 W N -0.460 120.228 121.300 -1.020 0.000 3.059 253 W HA 0.432 5.091 4.660 -0.000 0.000 0.329 253 W C -1.491 174.526 176.519 -0.837 0.000 1.246 253 W CA -0.738 56.050 57.345 -0.929 0.000 1.190 253 W CB 1.468 30.077 29.460 -1.418 0.000 1.423 253 W HN 0.375 nan 8.180 nan 0.000 0.571 254 I N 4.891 125.092 120.570 -0.615 0.000 2.337 254 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 254 I C -0.018 176.092 176.117 -0.010 0.000 1.046 254 I CA -0.253 60.892 61.300 -0.259 0.000 1.324 254 I CB 0.310 38.144 38.000 -0.277 0.000 1.409 254 I HN 0.141 nan 8.210 nan 0.000 0.494 255 L N 6.593 127.877 121.223 0.102 0.000 2.329 255 L HA 0.417 4.757 4.340 -0.000 0.000 0.279 255 L C 0.354 177.304 176.870 0.133 0.000 1.014 255 L CA -1.065 53.853 54.840 0.131 0.000 0.814 255 L CB 1.625 43.717 42.059 0.056 0.000 1.257 255 L HN 0.464 nan 8.230 nan 0.000 0.424 256 K N 1.412 121.771 120.400 -0.069 0.000 2.448 256 K HA 0.220 4.540 4.320 -0.000 0.000 0.278 256 K C -0.637 175.802 176.600 -0.269 0.000 1.009 256 K CA -0.201 55.807 56.287 -0.465 0.000 0.995 256 K CB 0.529 32.496 32.500 -0.888 0.000 0.917 256 K HN 0.517 nan 8.250 nan 0.000 0.481 257 C N 1.674 120.830 119.300 -0.240 0.000 2.710 257 C HA 0.322 4.782 4.460 -0.000 0.000 0.367 257 C C 0.130 175.133 174.990 0.022 0.000 1.315 257 C CA -1.051 57.909 59.018 -0.096 0.000 1.764 257 C CB 1.194 28.889 27.740 -0.076 0.000 2.182 257 C HN 0.770 nan 8.230 nan 0.000 0.491 258 K N 0.381 120.780 120.400 -0.000 0.000 2.466 258 K HA 0.336 4.655 4.320 -0.000 0.000 0.278 258 K C 0.985 177.584 176.600 -0.002 0.000 1.048 258 K CA 1.460 57.757 56.287 0.016 0.000 1.088 258 K CB -0.363 32.125 32.500 -0.019 0.000 0.884 258 K HN 1.136 nan 8.250 nan 0.000 0.478 259 G N 4.613 113.383 108.800 -0.050 0.000 2.192 259 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.193 259 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.193 259 G C 0.604 175.407 174.900 -0.162 0.000 0.999 259 G CA 0.187 45.222 45.100 -0.108 0.000 0.659 259 G HN 0.865 nan 8.290 nan 0.000 0.503 260 W N 2.082 123.271 121.300 -0.185 0.000 2.392 260 W HA -0.027 4.633 4.660 -0.000 0.000 0.279 260 W C 1.524 177.991 176.519 -0.085 0.000 1.225 260 W CA 1.511 58.704 57.345 -0.254 0.000 1.233 260 W CB -0.724 28.431 29.460 -0.508 0.000 1.122 260 W HN 0.490 nan 8.180 nan 0.000 0.561 261 E N 1.365 120.950 120.200 -1.025 0.000 2.153 261 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 261 E C 1.863 178.263 176.600 -0.333 0.000 0.988 261 E CA 2.282 58.138 56.400 -0.907 0.000 0.811 261 E CB -1.052 28.071 29.700 -0.963 0.000 0.746 261 E HN 0.417 nan 8.360 nan 0.000 0.466 262 T N -2.191 112.224 114.554 -0.232 0.000 2.971 262 T HA 0.054 4.404 4.350 -0.000 0.000 0.252 262 T C 0.229 174.912 174.700 -0.029 0.000 1.022 262 T CA -0.074 61.961 62.100 -0.109 0.000 0.980 262 T CB 0.361 69.162 68.868 -0.111 0.000 1.044 262 T HN -0.066 nan 8.240 nan 0.000 0.501 263 D N 2.702 123.102 120.400 -0.001 0.000 2.440 263 D HA 0.337 4.977 4.640 -0.000 0.000 0.239 263 D C -1.856 174.540 176.300 0.160 0.000 1.084 263 D CA -2.600 51.436 54.000 0.059 0.000 0.843 263 D CB 2.353 43.178 40.800 0.042 0.000 1.097 263 D HN -0.046 nan 8.370 nan 0.000 0.531 264 P HA -0.012 nan 4.420 nan 0.000 0.234 264 P C 0.134 177.632 177.300 0.329 0.000 1.167 264 P CA 0.457 63.708 63.100 0.253 0.000 0.763 264 P CB 0.505 32.282 31.700 0.129 0.000 0.835 265 N N -0.308 118.558 118.700 0.277 0.000 2.204 265 N HA 0.137 4.877 4.740 -0.000 0.000 0.219 265 N C 0.359 176.054 175.510 0.309 0.000 1.151 265 N CA -0.120 53.101 53.050 0.285 0.000 0.867 265 N CB 0.605 39.180 38.487 0.147 0.000 1.043 265 N HN 0.034 nan 8.380 nan 0.000 0.516 266 A N 1.012 123.981 122.820 0.247 0.000 3.037 266 A HA 0.365 4.684 4.320 -0.000 0.000 0.272 266 A C -0.876 176.585 177.584 -0.205 0.000 1.723 266 A CA 0.168 52.218 52.037 0.021 0.000 1.413 266 A CB -0.789 18.194 19.000 -0.028 0.000 1.112 266 A HN 0.178 nan 8.150 nan 0.000 0.606 267 Y N -0.660 119.669 120.300 0.049 0.000 2.638 267 Y HA 0.618 5.168 4.550 -0.000 0.000 0.335 267 Y C -0.041 175.871 175.900 0.021 0.000 1.155 267 Y CA -1.127 56.992 58.100 0.032 0.000 1.046 267 Y CB 1.618 40.094 38.460 0.025 0.000 1.303 267 Y HN 0.500 nan 8.280 nan 0.000 0.460 268 I N -1.533 119.167 120.570 0.217 0.000 3.002 268 I HA 0.618 4.788 4.170 -0.000 0.000 0.310 268 I C -1.860 174.372 176.117 0.191 0.000 1.087 268 I CA -1.265 60.141 61.300 0.176 0.000 1.017 268 I CB 2.647 40.750 38.000 0.171 0.000 1.226 268 I HN 0.580 nan 8.210 nan 0.000 0.443 269 Y N 2.788 123.151 120.300 0.105 0.000 2.323 269 Y HA 0.574 5.124 4.550 -0.000 0.000 0.331 269 Y C -1.465 174.551 175.900 0.195 0.000 1.092 269 Y CA -0.578 57.582 58.100 0.100 0.000 1.150 269 Y CB 1.407 39.883 38.460 0.028 0.000 1.200 269 Y HN 0.550 nan 8.280 nan 0.000 0.472 270 F N 4.826 124.518 119.950 -0.430 0.000 2.518 270 F HA 0.479 5.006 4.527 -0.000 0.000 0.323 270 F C -0.777 174.991 175.800 -0.053 0.000 1.129 270 F CA -0.430 57.521 58.000 -0.082 0.000 0.920 270 F CB 1.280 40.289 39.000 0.015 0.000 1.160 270 F HN 0.394 nan 8.300 nan 0.000 0.440 271 T N 7.362 121.862 114.554 -0.090 0.000 2.794 271 T HA 0.468 4.818 4.350 -0.000 0.000 0.280 271 T C 0.018 174.766 174.700 0.080 0.000 0.987 271 T CA -0.374 61.804 62.100 0.132 0.000 0.993 271 T CB 0.954 69.904 68.868 0.137 0.000 0.939 271 T HN 0.396 nan 8.240 nan 0.000 0.449 272 I N 3.598 124.382 120.570 0.356 0.000 2.269 272 I HA 0.195 4.364 4.170 -0.000 0.000 0.293 272 I C 0.770 177.029 176.117 0.237 0.000 1.106 272 I CA -0.353 61.166 61.300 0.365 0.000 1.248 272 I CB 0.394 38.645 38.000 0.418 0.000 1.444 272 I HN 0.473 nan 8.210 nan 0.000 0.497 273 Q N 5.362 125.269 119.800 0.178 0.000 2.288 273 Q HA 0.042 4.382 4.340 -0.000 0.000 0.258 273 Q C 1.072 177.171 176.000 0.165 0.000 0.957 273 Q CA -0.053 55.833 55.803 0.138 0.000 0.919 273 Q CB 1.170 29.963 28.738 0.092 0.000 1.185 273 Q HN 0.652 nan 8.270 nan 0.000 0.408 274 E N 2.241 122.516 120.200 0.123 0.000 2.086 274 E HA -0.304 4.046 4.350 -0.000 0.000 0.205 274 E C 1.452 178.136 176.600 0.139 0.000 1.027 274 E CA 2.215 58.678 56.400 0.106 0.000 0.830 274 E CB 0.188 29.926 29.700 0.064 0.000 0.751 274 E HN 0.762 nan 8.360 nan 0.000 0.456 275 Q N -0.096 119.773 119.800 0.115 0.000 2.482 275 Q HA -0.076 4.264 4.340 -0.000 0.000 0.209 275 Q C 0.572 176.651 176.000 0.132 0.000 0.961 275 Q CA 0.832 56.701 55.803 0.110 0.000 0.945 275 Q CB 0.036 28.818 28.738 0.075 0.000 1.012 275 Q HN 0.104 nan 8.270 nan 0.000 0.515 276 N N 0.047 118.845 118.700 0.163 0.000 2.234 276 N HA 0.032 4.772 4.740 -0.000 0.000 0.227 276 N C 0.476 176.113 175.510 0.212 0.000 1.151 276 N CA -0.347 52.795 53.050 0.153 0.000 0.865 276 N CB -0.197 38.355 38.487 0.109 0.000 1.066 276 N HN 0.378 nan 8.380 nan 0.000 0.515 277 W N 0.751 122.097 121.300 0.076 0.000 2.338 277 W HA -0.190 4.469 4.660 -0.000 0.000 0.304 277 W C 1.545 178.123 176.519 0.099 0.000 1.212 277 W CA 1.371 58.774 57.345 0.096 0.000 1.264 277 W CB 0.140 29.656 29.460 0.093 0.000 1.142 277 W HN 0.315 nan 8.180 nan 0.000 0.512 278 E N 0.515 120.730 120.200 0.025 0.000 2.038 278 E HA -0.276 4.073 4.350 -0.000 0.000 0.195 278 E C 1.845 178.367 176.600 -0.130 0.000 1.000 278 E CA 1.750 58.098 56.400 -0.088 0.000 0.803 278 E CB -0.472 29.247 29.700 0.031 0.000 0.750 278 E HN 0.091 nan 8.360 nan 0.000 0.448 279 N N -0.056 118.629 118.700 -0.025 0.000 2.166 279 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 279 N C 1.809 177.265 175.510 -0.090 0.000 1.019 279 N CA 1.728 54.806 53.050 0.045 0.000 0.856 279 N CB -0.659 37.907 38.487 0.132 0.000 0.993 279 N HN 0.214 nan 8.380 nan 0.000 0.426 280 T N 0.585 115.051 114.554 -0.146 0.000 2.684 280 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 280 T C 2.225 176.681 174.700 -0.407 0.000 1.036 280 T CA 1.070 63.050 62.100 -0.200 0.000 1.148 280 T CB -0.555 68.260 68.868 -0.089 0.000 0.863 280 T HN 0.325 nan 8.240 nan 0.000 0.436 281 C N 1.211 120.131 119.300 -0.633 0.000 2.429 281 C HA -0.036 4.423 4.460 -0.000 0.000 0.277 281 C C 2.756 177.492 174.990 -0.424 0.000 1.262 281 C CA 0.535 59.203 59.018 -0.584 0.000 1.733 281 C CB -0.805 26.575 27.740 -0.601 0.000 2.010 281 C HN 0.582 nan 8.230 nan 0.000 0.483 282 K N 0.984 121.174 120.400 -0.351 0.000 2.057 282 K HA -0.084 4.235 4.320 -0.000 0.000 0.206 282 K C 2.283 178.546 176.600 -0.561 0.000 1.050 282 K CA 1.450 57.563 56.287 -0.289 0.000 0.935 282 K CB -0.331 32.137 32.500 -0.054 0.000 0.715 282 K HN 0.467 nan 8.250 nan 0.000 0.439 283 A N 1.889 124.089 122.820 -1.035 0.000 1.917 283 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 283 A C 2.027 179.272 177.584 -0.565 0.000 1.182 283 A CA 1.807 53.005 52.037 -1.399 0.000 0.633 283 A CB -0.785 17.493 19.000 -1.202 0.000 0.819 283 A HN 0.504 nan 8.150 nan 0.000 0.448 284 I N -4.118 116.196 120.570 -0.427 0.000 3.861 284 I HA 0.489 4.659 4.170 -0.000 0.000 0.329 284 I C 1.026 176.931 176.117 -0.352 0.000 1.321 284 I CA 0.361 61.457 61.300 -0.341 0.000 1.126 284 I CB -0.519 37.330 38.000 -0.253 0.000 1.018 284 I HN 0.352 nan 8.210 nan 0.000 0.407 285 G N 2.481 111.077 108.800 -0.339 0.000 2.295 285 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.287 285 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.287 285 G C 0.085 174.757 174.900 -0.380 0.000 1.055 285 G CA 0.004 44.928 45.100 -0.294 0.000 0.922 285 G HN 0.458 nan 8.290 nan 0.000 0.503 286 K N -0.042 120.074 120.400 -0.473 0.000 2.961 286 K HA 0.231 4.551 4.320 -0.000 0.000 0.187 286 K C -1.468 174.874 176.600 -0.431 0.000 1.110 286 K CA -1.312 54.583 56.287 -0.654 0.000 0.968 286 K CB 1.907 33.677 32.500 -1.216 0.000 1.287 286 K HN 0.233 nan 8.250 nan 0.000 0.578 287 P HA -0.208 nan 4.420 nan 0.000 0.220 287 P C 1.012 178.262 177.300 -0.084 0.000 1.148 287 P CA 1.202 64.209 63.100 -0.156 0.000 0.803 287 P CB 0.339 31.971 31.700 -0.112 0.000 0.782 288 E N -1.113 119.022 120.200 -0.108 0.000 2.338 288 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 288 E C 1.331 178.039 176.600 0.180 0.000 1.007 288 E CA 0.878 57.284 56.400 0.009 0.000 0.849 288 E CB -0.990 28.700 29.700 -0.017 0.000 0.774 288 E HN 0.278 nan 8.360 nan 0.000 0.506 289 W N 1.206 122.432 121.300 -0.124 0.000 2.770 289 W HA 0.300 4.960 4.660 -0.000 0.000 0.256 289 W C 2.080 178.740 176.519 0.235 0.000 1.291 289 W CA -0.661 56.635 57.345 -0.081 0.000 1.396 289 W CB -0.500 28.811 29.460 -0.249 0.000 1.114 289 W HN 0.015 nan 8.180 nan 0.000 0.637 290 I N 0.445 121.191 120.570 0.293 0.000 2.163 290 I HA -0.307 3.862 4.170 -0.000 0.000 0.243 290 I C 2.219 178.557 176.117 0.368 0.000 1.085 290 I CA 2.343 63.803 61.300 0.266 0.000 1.347 290 I CB -0.756 37.296 38.000 0.086 0.000 1.044 290 I HN -0.062 nan 8.210 nan 0.000 0.408 291 T N -3.582 111.127 114.554 0.259 0.000 3.044 291 T HA 0.093 4.443 4.350 -0.000 0.000 0.260 291 T C 0.493 175.313 174.700 0.201 0.000 1.019 291 T CA -0.484 61.740 62.100 0.207 0.000 0.921 291 T CB -0.226 68.724 68.868 0.137 0.000 1.053 291 T HN 0.080 nan 8.240 nan 0.000 0.533 292 D N 3.686 124.243 120.400 0.262 0.000 2.450 292 D HA 0.073 4.713 4.640 -0.000 0.000 0.247 292 D C -1.101 175.324 176.300 0.209 0.000 1.162 292 D CA -1.799 52.353 54.000 0.252 0.000 0.879 292 D CB 1.770 42.783 40.800 0.355 0.000 1.163 292 D HN 0.084 nan 8.370 nan 0.000 0.472 293 P HA -0.105 nan 4.420 nan 0.000 0.222 293 P C 0.812 178.106 177.300 -0.010 0.000 1.147 293 P CA 0.701 63.830 63.100 0.049 0.000 0.790 293 P CB 0.146 31.863 31.700 0.029 0.000 0.780 294 A N -1.913 120.887 122.820 -0.033 0.000 2.168 294 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 294 A C 1.377 178.720 177.584 -0.400 0.000 1.152 294 A CA 0.876 52.769 52.037 -0.239 0.000 0.716 294 A CB -0.994 17.751 19.000 -0.426 0.000 0.794 294 A HN 0.182 nan 8.150 nan 0.000 0.465 295 Y N -1.402 118.813 120.300 -0.141 0.000 2.441 295 Y HA 0.045 4.595 4.550 -0.000 0.000 0.266 295 Y C 2.459 178.024 175.900 -0.559 0.000 1.093 295 Y CA 0.439 58.344 58.100 -0.324 0.000 1.246 295 Y CB 0.260 38.654 38.460 -0.110 0.000 1.262 295 Y HN 0.324 nan 8.280 nan 0.000 0.518 296 S N -0.429 115.204 115.700 -0.112 0.000 2.522 296 S HA 0.027 4.497 4.470 -0.000 0.000 0.227 296 S C 0.829 175.302 174.600 -0.213 0.000 0.986 296 S CA 0.620 58.762 58.200 -0.097 0.000 0.929 296 S CB -0.758 62.507 63.200 0.108 0.000 0.769 296 S HN 0.289 nan 8.310 nan 0.000 0.529 297 T N -3.160 111.239 114.554 -0.258 0.000 2.906 297 T HA 0.823 5.173 4.350 -0.000 0.000 0.295 297 T C 1.053 175.599 174.700 -0.258 0.000 1.075 297 T CA -0.404 61.585 62.100 -0.186 0.000 1.005 297 T CB 1.510 70.337 68.868 -0.068 0.000 1.136 297 T HN 0.082 nan 8.240 nan 0.000 0.498 298 A N 0.579 123.297 122.820 -0.171 0.000 1.908 298 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 298 A C 2.170 179.671 177.584 -0.138 0.000 1.181 298 A CA 1.924 53.860 52.037 -0.168 0.000 0.627 298 A CB -1.502 17.457 19.000 -0.068 0.000 0.818 298 A HN 1.066 nan 8.150 nan 0.000 0.445 299 H N -0.142 118.850 119.070 -0.131 0.000 2.352 299 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 299 H C 2.258 177.516 175.328 -0.117 0.000 1.097 299 H CA 1.780 57.775 56.048 -0.087 0.000 1.311 299 H CB -0.087 29.644 29.762 -0.051 0.000 1.377 299 H HN 0.435 nan 8.280 nan 0.000 0.504 300 A N 1.057 123.828 122.820 -0.083 0.000 1.968 300 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 300 A C 2.577 179.978 177.584 -0.306 0.000 1.169 300 A CA 0.688 52.636 52.037 -0.148 0.000 0.638 300 A CB -0.287 18.645 19.000 -0.114 0.000 0.812 300 A HN 0.370 nan 8.150 nan 0.000 0.446 301 R N -0.907 119.306 120.500 -0.478 0.000 2.092 301 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 301 R C 2.395 178.238 176.300 -0.762 0.000 1.119 301 R CA 1.404 57.019 56.100 -0.809 0.000 0.970 301 R CB -0.246 29.600 30.300 -0.757 0.000 0.864 301 R HN 0.620 nan 8.270 nan 0.000 0.440 302 Q N 1.433 120.957 119.800 -0.461 0.000 2.077 302 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 302 Q C -0.952 174.875 176.000 -0.288 0.000 0.989 302 Q CA 1.877 57.482 55.803 -0.330 0.000 0.853 302 Q CB -1.058 27.578 28.738 -0.169 0.000 0.907 302 Q HN 0.176 nan 8.270 nan 0.000 0.418 303 P HA -0.060 nan 4.420 nan 0.000 0.226 303 P C -0.501 176.750 177.300 -0.081 0.000 1.153 303 P CA 1.523 64.534 63.100 -0.148 0.000 0.777 303 P CB -0.126 31.495 31.700 -0.131 0.000 0.794 304 H N -4.114 114.793 119.070 -0.271 0.000 2.637 304 H HA 0.366 4.922 4.556 -0.000 0.000 0.245 304 H C 1.218 176.363 175.328 -0.306 0.000 1.190 304 H CA -0.486 55.415 56.048 -0.245 0.000 0.934 304 H CB -0.906 28.686 29.762 -0.283 0.000 1.950 304 H HN -0.068 nan 8.280 nan 0.000 0.614 305 I N 0.047 120.275 120.570 -0.570 0.000 2.361 305 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 305 I C 0.838 176.486 176.117 -0.782 0.000 1.133 305 I CA 1.152 61.972 61.300 -0.800 0.000 1.413 305 I CB -0.032 37.472 38.000 -0.828 0.000 1.073 305 I HN 0.306 nan 8.210 nan 0.000 0.424 306 F N 0.728 120.528 119.950 -0.250 0.000 2.407 306 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 306 F C 2.097 177.859 175.800 -0.063 0.000 1.097 306 F CA 0.736 58.664 58.000 -0.120 0.000 1.422 306 F CB -0.395 38.525 39.000 -0.133 0.000 1.067 306 F HN 0.118 nan 8.300 nan 0.000 0.539 307 D N 0.592 121.029 120.400 0.061 0.000 2.117 307 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 307 D C 2.400 178.755 176.300 0.090 0.000 0.982 307 D CA 1.242 55.298 54.000 0.094 0.000 0.828 307 D CB -0.356 40.515 40.800 0.118 0.000 0.967 307 D HN 0.256 nan 8.370 nan 0.000 0.464 308 I N 0.107 120.633 120.570 -0.073 0.000 2.179 308 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 308 I C 2.235 178.337 176.117 -0.023 0.000 1.088 308 I CA 0.929 62.204 61.300 -0.041 0.000 1.357 308 I CB -0.304 37.527 38.000 -0.282 0.000 1.051 308 I HN -0.081 nan 8.210 nan 0.000 0.409 309 F N 0.768 120.693 119.950 -0.042 0.000 2.126 309 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 309 F C 2.685 178.475 175.800 -0.016 0.000 1.096 309 F CA 0.887 58.841 58.000 -0.076 0.000 1.255 309 F CB -0.529 38.386 39.000 -0.143 0.000 0.997 309 F HN 0.039 nan 8.300 nan 0.000 0.479 310 A N -0.017 122.927 122.820 0.206 0.000 1.908 310 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 310 A C 1.959 179.617 177.584 0.123 0.000 1.181 310 A CA 2.125 54.248 52.037 0.143 0.000 0.627 310 A CB -0.781 18.298 19.000 0.131 0.000 0.818 310 A HN 0.374 nan 8.150 nan 0.000 0.445 311 E N 0.202 120.499 120.200 0.162 0.000 2.077 311 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 311 E C 1.687 178.338 176.600 0.085 0.000 0.989 311 E CA 1.438 57.932 56.400 0.157 0.000 0.800 311 E CB -0.400 29.494 29.700 0.323 0.000 0.746 311 E HN 0.652 nan 8.360 nan 0.000 0.452 312 I N 0.414 121.023 120.570 0.064 0.000 2.286 312 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 312 I C 2.394 178.522 176.117 0.020 0.000 1.115 312 I CA 1.354 62.639 61.300 -0.025 0.000 1.392 312 I CB -0.269 37.565 38.000 -0.277 0.000 1.065 312 I HN 0.186 nan 8.210 nan 0.000 0.418 313 E N 1.034 121.247 120.200 0.022 0.000 2.268 313 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 313 E C 2.038 178.636 176.600 -0.003 0.000 0.995 313 E CA 0.791 57.188 56.400 -0.005 0.000 0.836 313 E CB 0.160 29.858 29.700 -0.003 0.000 0.763 313 E HN 0.367 nan 8.360 nan 0.000 0.491 314 K N -0.483 119.938 120.400 0.034 0.000 2.147 314 K HA -0.205 4.115 4.320 -0.000 0.000 0.205 314 K C 1.952 178.584 176.600 0.052 0.000 1.049 314 K CA 1.398 57.708 56.287 0.038 0.000 0.936 314 K CB -0.188 32.338 32.500 0.044 0.000 0.722 314 K HN 0.232 nan 8.250 nan 0.000 0.446 315 Y N 1.569 121.844 120.300 -0.041 0.000 2.176 315 Y HA -0.187 4.363 4.550 -0.000 0.000 0.291 315 Y C 2.465 178.350 175.900 -0.025 0.000 1.122 315 Y CA 1.892 59.963 58.100 -0.049 0.000 1.128 315 Y CB -0.745 37.675 38.460 -0.066 0.000 1.005 315 Y HN 0.097 nan 8.280 nan 0.000 0.509 316 T N -1.217 113.126 114.554 -0.352 0.000 2.867 316 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 316 T C 1.880 176.406 174.700 -0.290 0.000 1.057 316 T CA 1.525 63.362 62.100 -0.438 0.000 1.136 316 T CB -1.541 67.243 68.868 -0.139 0.000 0.874 316 T HN 0.363 nan 8.240 nan 0.000 0.466 317 V N 1.400 121.217 119.914 -0.162 0.000 3.186 317 V HA -0.045 4.075 4.120 -0.000 0.000 0.270 317 V C 2.329 178.390 176.094 -0.056 0.000 1.149 317 V CA 1.646 63.918 62.300 -0.046 0.000 1.160 317 V CB -1.935 29.923 31.823 0.059 0.000 0.758 317 V HN 0.765 nan 8.190 nan 0.000 0.516 318 T N -0.749 113.711 114.554 -0.157 0.000 3.057 318 T HA 0.392 4.742 4.350 -0.000 0.000 0.254 318 T C 0.640 175.263 174.700 -0.128 0.000 1.094 318 T CA 0.553 62.582 62.100 -0.119 0.000 1.088 318 T CB -0.403 68.400 68.868 -0.108 0.000 0.934 318 T HN 0.777 nan 8.240 nan 0.000 0.497 319 I N -2.011 118.443 120.570 -0.193 0.000 2.892 319 I HA 0.558 4.728 4.170 -0.000 0.000 0.306 319 I C -0.781 175.291 176.117 -0.075 0.000 1.078 319 I CA -1.382 59.844 61.300 -0.123 0.000 1.032 319 I CB 1.710 39.618 38.000 -0.152 0.000 1.229 319 I HN -0.177 nan 8.210 nan 0.000 0.435 320 D N 3.232 123.626 120.400 -0.010 0.000 2.423 320 D HA -0.035 4.605 4.640 -0.000 0.000 0.238 320 D C 1.032 177.349 176.300 0.029 0.000 1.142 320 D CA 0.060 54.080 54.000 0.032 0.000 0.884 320 D CB 1.336 42.190 40.800 0.090 0.000 1.199 320 D HN 0.834 nan 8.370 nan 0.000 0.438 321 K N 2.872 123.273 120.400 0.001 0.000 2.113 321 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 321 K C 1.497 178.064 176.600 -0.056 0.000 1.047 321 K CA 1.464 57.720 56.287 -0.052 0.000 0.928 321 K CB -0.416 32.014 32.500 -0.117 0.000 0.716 321 K HN 0.513 nan 8.250 nan 0.000 0.446 322 H N 0.913 120.026 119.070 0.072 0.000 2.389 322 H HA 0.013 4.569 4.556 -0.000 0.000 0.299 322 H C 1.870 177.258 175.328 0.099 0.000 1.081 322 H CA 1.709 57.805 56.048 0.081 0.000 1.345 322 H CB 0.108 29.907 29.762 0.062 0.000 1.393 322 H HN 0.420 nan 8.280 nan 0.000 0.520 323 E N 0.430 120.753 120.200 0.204 0.000 2.047 323 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 323 E C 2.495 179.230 176.600 0.226 0.000 0.987 323 E CA 0.682 57.190 56.400 0.180 0.000 0.799 323 E CB -0.116 29.659 29.700 0.124 0.000 0.752 323 E HN 0.490 nan 8.360 nan 0.000 0.449 324 A N 1.112 124.039 122.820 0.179 0.000 1.892 324 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 324 A C 2.531 180.320 177.584 0.342 0.000 1.188 324 A CA 1.618 53.812 52.037 0.261 0.000 0.631 324 A CB -0.871 18.200 19.000 0.119 0.000 0.822 324 A HN 0.131 nan 8.150 nan 0.000 0.447 325 V N -0.304 119.748 119.914 0.230 0.000 2.307 325 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 325 V C 3.072 179.287 176.094 0.203 0.000 1.045 325 V CA 1.917 64.337 62.300 0.200 0.000 1.024 325 V CB -1.293 30.609 31.823 0.133 0.000 0.651 325 V HN 0.644 nan 8.190 nan 0.000 0.449 326 A N -0.897 122.048 122.820 0.208 0.000 1.908 326 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 326 A C 2.164 179.879 177.584 0.218 0.000 1.181 326 A CA 2.386 54.532 52.037 0.182 0.000 0.627 326 A CB -0.786 18.318 19.000 0.173 0.000 0.818 326 A HN 0.697 nan 8.150 nan 0.000 0.445 327 Y N 0.280 120.691 120.300 0.185 0.000 2.133 327 Y HA -0.095 4.455 4.550 -0.000 0.000 0.287 327 Y C 1.974 178.050 175.900 0.293 0.000 1.134 327 Y CA 1.911 60.146 58.100 0.225 0.000 1.133 327 Y CB -0.263 38.358 38.460 0.267 0.000 0.987 327 Y HN 0.189 nan 8.280 nan 0.000 0.502 328 L N 0.004 121.367 121.223 0.233 0.000 2.131 328 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 328 L C 2.425 179.363 176.870 0.113 0.000 1.092 328 L CA 1.717 56.650 54.840 0.156 0.000 0.759 328 L CB -0.997 41.238 42.059 0.292 0.000 0.903 328 L HN 0.401 nan 8.230 nan 0.000 0.435 329 T N -3.835 110.763 114.554 0.074 0.000 3.072 329 T HA -0.148 4.201 4.350 -0.000 0.000 0.266 329 T C 1.635 176.310 174.700 -0.043 0.000 1.127 329 T CA 0.577 62.691 62.100 0.023 0.000 1.107 329 T CB -0.195 68.690 68.868 0.028 0.000 0.910 329 T HN 0.400 nan 8.240 nan 0.000 0.513 330 Q N -0.075 119.653 119.800 -0.119 0.000 2.364 330 Q HA 0.088 4.428 4.340 -0.000 0.000 0.207 330 Q C 0.646 176.337 176.000 -0.515 0.000 0.970 330 Q CA 0.900 56.504 55.803 -0.331 0.000 0.888 330 Q CB -0.271 28.175 28.738 -0.487 0.000 0.951 330 Q HN 0.641 nan 8.270 nan 0.000 0.469 331 F N 0.426 120.263 119.950 -0.188 0.000 2.641 331 F HA 0.119 4.646 4.527 -0.000 0.000 0.302 331 F C -0.019 175.719 175.800 -0.103 0.000 1.098 331 F CA -0.193 57.714 58.000 -0.155 0.000 1.318 331 F CB 0.522 39.406 39.000 -0.193 0.000 1.035 331 F HN -0.027 nan 8.300 nan 0.000 0.551 332 D N 0.588 120.998 120.400 0.017 0.000 3.012 332 D HA -0.227 4.413 4.640 -0.000 0.000 0.222 332 D C 0.131 176.435 176.300 0.006 0.000 1.167 332 D CA 0.595 54.598 54.000 0.005 0.000 0.854 332 D CB -1.554 39.248 40.800 0.004 0.000 1.107 332 D HN 0.297 nan 8.370 nan 0.000 0.421 333 I N 1.373 121.940 120.570 -0.005 0.000 2.471 333 I HA 0.099 4.269 4.170 -0.000 0.000 0.286 333 I C -1.853 174.202 176.117 -0.104 0.000 1.079 333 I CA -1.459 59.779 61.300 -0.104 0.000 1.398 333 I CB 0.451 38.322 38.000 -0.216 0.000 1.403 333 I HN -0.330 nan 8.210 nan 0.000 0.530 334 P HA 0.121 nan 4.420 nan 0.000 0.274 334 P C -0.936 176.337 177.300 -0.044 0.000 1.291 334 P CA -0.242 62.836 63.100 -0.036 0.000 0.815 334 P CB 0.206 31.910 31.700 0.006 0.000 0.897 335 C N 1.681 120.980 119.300 -0.001 0.000 3.311 335 C HA 0.965 5.425 4.460 -0.000 0.000 0.325 335 C C -1.121 173.922 174.990 0.089 0.000 1.352 335 C CA -1.044 58.008 59.018 0.057 0.000 1.308 335 C CB 1.307 29.055 27.740 0.015 0.000 1.619 335 C HN 0.645 nan 8.230 nan 0.000 0.469 336 A N 1.158 124.052 122.820 0.124 0.000 2.605 336 A HA 0.972 5.292 4.320 -0.000 0.000 0.294 336 A C -3.343 174.296 177.584 0.091 0.000 1.062 336 A CA -0.914 51.179 52.037 0.093 0.000 0.682 336 A CB 0.953 19.996 19.000 0.072 0.000 1.278 336 A HN 0.787 nan 8.150 nan 0.000 0.410 337 P HA 0.325 nan 4.420 nan 0.000 0.274 337 P C -0.268 177.051 177.300 0.032 0.000 1.231 337 P CA -0.107 62.984 63.100 -0.015 0.000 0.790 337 P CB 0.743 32.315 31.700 -0.213 0.000 0.951 338 V N 3.986 123.939 119.914 0.064 0.000 2.364 338 V HA 0.013 4.133 4.120 -0.000 0.000 0.252 338 V C 0.770 176.895 176.094 0.051 0.000 1.075 338 V CA 0.166 62.507 62.300 0.068 0.000 1.033 338 V CB -1.038 30.845 31.823 0.101 0.000 1.116 338 V HN 0.332 nan 8.190 nan 0.000 0.488 339 L N 5.249 126.497 121.223 0.041 0.000 2.331 339 L HA 0.334 4.674 4.340 -0.000 0.000 0.278 339 L C 0.992 177.894 176.870 0.054 0.000 1.106 339 L CA 0.123 54.996 54.840 0.056 0.000 0.824 339 L CB 1.341 43.438 42.059 0.063 0.000 1.142 339 L HN 0.762 nan 8.230 nan 0.000 0.443 340 S N 3.184 118.923 115.700 0.066 0.000 2.614 340 S HA 0.211 4.681 4.470 -0.000 0.000 0.265 340 S C 1.133 175.760 174.600 0.044 0.000 1.303 340 S CA -0.795 57.437 58.200 0.053 0.000 1.000 340 S CB 1.112 64.349 63.200 0.061 0.000 0.935 340 S HN 0.558 nan 8.310 nan 0.000 0.551 341 M N 0.901 120.520 119.600 0.033 0.000 2.296 341 M HA -0.002 4.478 4.480 -0.000 0.000 0.265 341 M C 1.990 178.309 176.300 0.032 0.000 1.064 341 M CA 1.478 56.795 55.300 0.028 0.000 1.109 341 M CB -1.659 30.953 32.600 0.020 0.000 1.396 341 M HN 0.919 nan 8.290 nan 0.000 0.430 342 K N 0.848 121.269 120.400 0.035 0.000 2.026 342 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 342 K C 1.763 178.387 176.600 0.039 0.000 1.048 342 K CA 1.516 57.824 56.287 0.035 0.000 0.929 342 K CB 0.067 32.589 32.500 0.036 0.000 0.713 342 K HN 0.353 nan 8.250 nan 0.000 0.439 343 E N 0.514 120.747 120.200 0.054 0.000 2.077 343 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 343 E C 2.089 178.719 176.600 0.051 0.000 0.989 343 E CA 1.464 57.902 56.400 0.064 0.000 0.800 343 E CB -0.113 29.652 29.700 0.108 0.000 0.746 343 E HN 0.346 nan 8.360 nan 0.000 0.452 344 I N 1.237 121.835 120.570 0.047 0.000 2.226 344 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 344 I C 2.648 178.780 176.117 0.025 0.000 1.100 344 I CA 1.356 62.677 61.300 0.035 0.000 1.374 344 I CB -0.330 37.688 38.000 0.031 0.000 1.057 344 I HN 0.136 nan 8.210 nan 0.000 0.413 345 S N 0.753 116.469 115.700 0.025 0.000 2.419 345 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 345 S C 1.730 176.338 174.600 0.013 0.000 1.016 345 S CA 0.951 59.163 58.200 0.020 0.000 0.974 345 S CB -0.447 62.768 63.200 0.025 0.000 0.786 345 S HN 0.478 nan 8.310 nan 0.000 0.492 346 L N 0.900 122.132 121.223 0.015 0.000 2.664 346 L HA 0.307 4.647 4.340 -0.000 0.000 0.233 346 L C 0.690 177.563 176.870 0.004 0.000 1.113 346 L CA -0.138 54.707 54.840 0.008 0.000 0.896 346 L CB -0.062 42.003 42.059 0.009 0.000 1.163 346 L HN 0.315 nan 8.230 nan 0.000 0.497 347 D N 2.053 122.458 120.400 0.009 0.000 2.412 347 D HA 0.003 4.643 4.640 -0.000 0.000 0.257 347 D C -1.666 174.632 176.300 -0.002 0.000 1.217 347 D CA -1.211 52.794 54.000 0.008 0.000 0.897 347 D CB 1.825 42.637 40.800 0.020 0.000 1.132 347 D HN -0.023 nan 8.370 nan 0.000 0.493 348 P HA -0.145 nan 4.420 nan 0.000 0.218 348 P C 1.518 178.810 177.300 -0.013 0.000 1.149 348 P CA 0.928 64.020 63.100 -0.012 0.000 0.817 348 P CB 0.116 31.808 31.700 -0.013 0.000 0.785 349 S N -0.665 115.030 115.700 -0.008 0.000 2.402 349 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 349 S C 1.916 176.507 174.600 -0.015 0.000 1.021 349 S CA 0.923 59.117 58.200 -0.010 0.000 0.974 349 S CB -1.559 61.639 63.200 -0.002 0.000 0.800 349 S HN 0.060 nan 8.310 nan 0.000 0.484 350 L N 0.519 121.735 121.223 -0.011 0.000 2.141 350 L HA 0.004 4.344 4.340 -0.000 0.000 0.209 350 L C 3.089 179.941 176.870 -0.031 0.000 1.094 350 L CA 0.790 55.620 54.840 -0.017 0.000 0.763 350 L CB -0.436 41.618 42.059 -0.008 0.000 0.908 350 L HN 0.245 nan 8.230 nan 0.000 0.437 351 R N 0.220 120.702 120.500 -0.031 0.000 2.073 351 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 351 R C 2.146 178.418 176.300 -0.048 0.000 1.120 351 R CA 1.146 57.221 56.100 -0.042 0.000 0.967 351 R CB -0.675 29.603 30.300 -0.037 0.000 0.862 351 R HN 0.497 nan 8.270 nan 0.000 0.436 352 Q N 0.611 120.388 119.800 -0.038 0.000 2.084 352 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 352 Q C 1.893 177.865 176.000 -0.046 0.000 0.978 352 Q CA 2.032 57.812 55.803 -0.038 0.000 0.844 352 Q CB -0.115 28.606 28.738 -0.029 0.000 0.898 352 Q HN 0.395 nan 8.270 nan 0.000 0.426 353 S N -1.013 114.660 115.700 -0.045 0.000 2.607 353 S HA 0.129 4.599 4.470 -0.000 0.000 0.224 353 S C 1.403 175.961 174.600 -0.069 0.000 0.969 353 S CA 0.352 58.521 58.200 -0.052 0.000 0.927 353 S CB 0.217 63.392 63.200 -0.043 0.000 0.772 353 S HN 0.529 nan 8.310 nan 0.000 0.533 354 G N 0.596 109.349 108.800 -0.078 0.000 2.160 354 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.251 354 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.251 354 G C 0.757 175.592 174.900 -0.107 0.000 1.008 354 G CA 0.481 45.516 45.100 -0.108 0.000 0.724 354 G HN 0.589 nan 8.290 nan 0.000 0.514 355 S N -1.608 114.048 115.700 -0.073 0.000 2.421 355 S HA 0.276 4.746 4.470 -0.000 0.000 0.224 355 S C 1.013 175.587 174.600 -0.044 0.000 1.035 355 S CA 0.945 59.114 58.200 -0.052 0.000 0.953 355 S CB 0.615 63.797 63.200 -0.030 0.000 0.810 355 S HN 0.507 nan 8.310 nan 0.000 0.497 356 V N 2.675 122.560 119.914 -0.047 0.000 2.384 356 V HA 0.496 4.616 4.120 -0.000 0.000 0.287 356 V C -0.720 175.328 176.094 -0.077 0.000 1.020 356 V CA -0.491 61.782 62.300 -0.044 0.000 0.850 356 V CB 1.597 33.407 31.823 -0.022 0.000 0.987 356 V HN 0.038 nan 8.190 nan 0.000 0.436 357 V N 4.160 124.011 119.914 -0.105 0.000 2.487 357 V HA 0.415 4.534 4.120 -0.000 0.000 0.298 357 V C -0.043 175.945 176.094 -0.177 0.000 1.028 357 V CA -0.756 61.454 62.300 -0.150 0.000 0.860 357 V CB 1.928 33.624 31.823 -0.211 0.000 0.991 357 V HN 0.939 nan 8.190 nan 0.000 0.427 358 E N 3.521 123.625 120.200 -0.160 0.000 2.229 358 E HA 0.532 4.882 4.350 -0.000 0.000 0.283 358 E C -1.353 175.103 176.600 -0.241 0.000 1.030 358 E CA -0.253 56.036 56.400 -0.185 0.000 0.836 358 E CB 1.442 31.078 29.700 -0.107 0.000 1.068 358 E HN 0.504 nan 8.360 nan 0.000 0.401 359 V N 4.297 123.969 119.914 -0.403 0.000 2.769 359 V HA 0.264 4.384 4.120 -0.000 0.000 0.312 359 V C -0.537 175.433 176.094 -0.207 0.000 1.061 359 V CA -0.847 61.229 62.300 -0.373 0.000 0.931 359 V CB 1.980 33.422 31.823 -0.635 0.000 1.010 359 V HN 0.722 nan 8.190 nan 0.000 0.433 360 E N 2.495 122.678 120.200 -0.029 0.000 2.109 360 E HA 0.448 4.798 4.350 -0.000 0.000 0.278 360 E C -0.860 175.844 176.600 0.172 0.000 0.954 360 E CA -0.511 55.937 56.400 0.079 0.000 0.779 360 E CB 1.886 31.616 29.700 0.048 0.000 1.093 360 E HN 0.553 nan 8.360 nan 0.000 0.401 361 Q N 3.900 123.857 119.800 0.262 0.000 2.256 361 Q HA 0.303 4.643 4.340 -0.000 0.000 0.257 361 Q C -2.601 173.483 176.000 0.139 0.000 0.936 361 Q CA -2.368 53.583 55.803 0.248 0.000 0.903 361 Q CB 1.157 30.050 28.738 0.258 0.000 1.263 361 Q HN 0.141 nan 8.270 nan 0.000 0.440 362 P HA -0.012 nan 4.420 nan 0.000 0.265 362 P C -0.030 177.303 177.300 0.055 0.000 1.187 362 P CA 0.499 63.642 63.100 0.072 0.000 0.766 362 P CB 0.415 32.152 31.700 0.061 0.000 0.820 363 L N -0.447 120.802 121.223 0.043 0.000 3.159 363 L HA -0.395 3.945 4.340 -0.000 0.000 0.370 363 L C 2.137 179.029 176.870 0.035 0.000 1.458 363 L CA 2.028 56.886 54.840 0.030 0.000 3.093 363 L CB -1.392 40.677 42.059 0.016 0.000 1.152 363 L HN 0.408 nan 8.230 nan 0.000 0.779 364 R N 1.228 121.754 120.500 0.044 0.000 2.075 364 R HA 0.144 4.484 4.340 -0.000 0.000 0.232 364 R C 1.298 177.644 176.300 0.075 0.000 1.126 364 R CA 1.861 57.992 56.100 0.051 0.000 0.963 364 R CB 0.009 30.335 30.300 0.043 0.000 0.858 364 R HN 0.706 nan 8.270 nan 0.000 0.435 365 G N 0.739 109.595 108.800 0.094 0.000 2.498 365 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.245 365 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.245 365 G C -1.197 173.794 174.900 0.152 0.000 1.204 365 G CA 0.053 45.213 45.100 0.099 0.000 0.933 365 G HN 0.360 nan 8.290 nan 0.000 0.574 366 K N 0.655 121.126 120.400 0.117 0.000 2.326 366 K HA 0.537 4.857 4.320 -0.000 0.000 0.275 366 K C -0.119 176.610 176.600 0.215 0.000 1.018 366 K CA 0.547 56.901 56.287 0.112 0.000 0.962 366 K CB 0.656 33.185 32.500 0.048 0.000 0.953 366 K HN 0.761 nan 8.250 nan 0.000 0.475 367 Y N -0.691 119.629 120.300 0.033 0.000 2.644 367 Y HA 0.581 5.131 4.550 -0.000 0.000 0.338 367 Y C -1.474 174.445 175.900 0.032 0.000 1.119 367 Y CA -1.523 56.599 58.100 0.036 0.000 1.060 367 Y CB 0.913 39.403 38.460 0.050 0.000 1.294 367 Y HN 0.246 nan 8.280 nan 0.000 0.472 368 L N 1.872 123.142 121.223 0.078 0.000 2.325 368 L HA 0.759 5.099 4.340 -0.000 0.000 0.278 368 L C -0.100 176.808 176.870 0.063 0.000 1.023 368 L CA -0.752 54.070 54.840 -0.031 0.000 0.811 368 L CB 2.043 44.116 42.059 0.023 0.000 1.249 368 L HN 0.929 nan 8.230 nan 0.000 0.431 369 T N 0.858 115.400 114.554 -0.020 0.000 2.883 369 T HA 0.517 4.867 4.350 -0.000 0.000 0.296 369 T C -0.936 173.799 174.700 0.059 0.000 1.117 369 T CA -0.383 61.778 62.100 0.101 0.000 1.006 369 T CB 1.921 70.894 68.868 0.176 0.000 1.191 369 T HN 0.178 nan 8.240 nan 0.000 0.508 370 V N 3.290 123.273 119.914 0.115 0.000 2.488 370 V HA 0.515 4.635 4.120 -0.000 0.000 0.277 370 V C 1.418 177.570 176.094 0.096 0.000 1.046 370 V CA 0.194 62.548 62.300 0.089 0.000 0.986 370 V CB 0.816 32.703 31.823 0.106 0.000 0.989 370 V HN 1.027 nan 8.190 nan 0.000 0.475 371 G N 2.638 111.412 108.800 -0.044 0.000 2.516 371 G HA2 0.162 4.122 3.960 -0.000 0.000 0.276 371 G HA3 0.162 4.122 3.960 -0.000 0.000 0.276 371 G C 0.085 174.915 174.900 -0.117 0.000 1.390 371 G CA -0.342 44.607 45.100 -0.251 0.000 1.050 371 G HN 0.821 nan 8.290 nan 0.000 0.519 372 C N 1.119 120.270 119.300 -0.249 0.000 2.624 372 C HA 0.359 4.819 4.460 -0.000 0.000 0.397 372 C C -0.491 174.552 174.990 0.089 0.000 1.331 372 C CA -1.282 57.791 59.018 0.093 0.000 1.716 372 C CB 0.265 28.078 27.740 0.122 0.000 2.452 372 C HN 0.471 nan 8.230 nan 0.000 0.586 373 P HA -0.059 nan 4.420 nan 0.000 0.217 373 P C 0.510 177.813 177.300 0.004 0.000 1.151 373 P CA 1.162 64.296 63.100 0.056 0.000 0.828 373 P CB -0.104 31.637 31.700 0.068 0.000 0.788 374 M N -1.107 118.496 119.600 0.005 0.000 2.288 374 M HA 0.399 4.879 4.480 -0.000 0.000 0.334 374 M C -0.419 175.702 176.300 -0.297 0.000 1.150 374 M CA -0.128 55.069 55.300 -0.171 0.000 1.118 374 M CB 0.523 32.970 32.600 -0.254 0.000 1.501 374 M HN -0.330 nan 8.290 nan 0.000 0.462 375 K N 2.947 123.121 120.400 -0.378 0.000 2.221 375 K HA 0.653 4.973 4.320 -0.000 0.000 0.258 375 K C -1.466 174.881 176.600 -0.420 0.000 0.944 375 K CA -0.172 55.941 56.287 -0.289 0.000 0.823 375 K CB 1.302 33.712 32.500 -0.151 0.000 1.113 375 K HN 0.695 nan 8.250 nan 0.000 0.431 376 F N 0.218 120.107 119.950 -0.101 0.000 2.495 376 F HA 0.135 4.662 4.527 -0.000 0.000 0.327 376 F C 1.638 177.412 175.800 -0.043 0.000 1.103 376 F CA -0.680 57.294 58.000 -0.044 0.000 0.949 376 F CB 1.888 40.891 39.000 0.006 0.000 1.142 376 F HN 0.567 nan 8.300 nan 0.000 0.457 377 S N 1.017 116.812 115.700 0.158 0.000 2.481 377 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 377 S C 1.423 176.092 174.600 0.115 0.000 0.996 377 S CA 0.687 58.943 58.200 0.093 0.000 0.942 377 S CB -0.173 63.061 63.200 0.057 0.000 0.768 377 S HN 0.673 nan 8.310 nan 0.000 0.520 378 A N 0.263 123.195 122.820 0.186 0.000 2.390 378 A HA 0.631 4.951 4.320 -0.000 0.000 0.232 378 A C 0.217 177.951 177.584 0.250 0.000 1.233 378 A CA -0.439 51.698 52.037 0.166 0.000 0.907 378 A CB -0.138 18.939 19.000 0.129 0.000 0.967 378 A HN 0.884 nan 8.150 nan 0.000 0.512 379 F N -2.850 117.115 119.950 0.025 0.000 2.725 379 F HA 0.600 5.127 4.527 -0.000 0.000 0.309 379 F C -1.492 174.330 175.800 0.035 0.000 1.132 379 F CA -0.688 57.301 58.000 -0.018 0.000 0.957 379 F CB 0.668 39.602 39.000 -0.109 0.000 1.286 379 F HN -0.259 nan 8.300 nan 0.000 0.440 380 T N 4.125 118.456 114.554 -0.372 0.000 2.809 380 T HA 0.550 4.899 4.350 -0.000 0.000 0.284 380 T C -2.793 171.712 174.700 -0.325 0.000 0.992 380 T CA -1.179 60.679 62.100 -0.404 0.000 0.957 380 T CB 1.474 70.245 68.868 -0.163 0.000 0.942 380 T HN 0.441 nan 8.240 nan 0.000 0.439 381 P HA 0.237 nan 4.420 nan 0.000 0.268 381 P C -0.723 176.493 177.300 -0.139 0.000 1.205 381 P CA -0.328 62.709 63.100 -0.105 0.000 0.771 381 P CB 0.462 32.075 31.700 -0.146 0.000 0.858 382 D N 2.578 122.947 120.400 -0.051 0.000 2.454 382 D HA 0.246 4.886 4.640 -0.000 0.000 0.225 382 D C -0.526 175.708 176.300 -0.109 0.000 1.081 382 D CA -0.314 53.642 54.000 -0.072 0.000 0.864 382 D CB -0.084 40.720 40.800 0.007 0.000 1.040 382 D HN 0.166 nan 8.370 nan 0.000 0.517 383 I N 3.859 124.289 120.570 -0.234 0.000 2.352 383 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 383 I C 0.894 176.987 176.117 -0.039 0.000 1.036 383 I CA -0.272 60.880 61.300 -0.247 0.000 1.336 383 I CB 0.768 38.465 38.000 -0.504 0.000 1.407 383 I HN 0.105 nan 8.210 nan 0.000 0.497 384 K N 4.167 124.632 120.400 0.108 0.000 2.316 384 K HA 0.772 5.091 4.320 -0.000 0.000 0.234 384 K C -0.278 176.432 176.600 0.184 0.000 1.054 384 K CA -0.909 55.448 56.287 0.118 0.000 0.879 384 K CB 1.303 33.879 32.500 0.126 0.000 1.252 384 K HN 0.611 nan 8.250 nan 0.000 0.471 385 A N 0.577 123.509 122.820 0.187 0.000 2.429 385 A HA 0.448 4.768 4.320 -0.000 0.000 0.242 385 A C -0.188 177.535 177.584 0.230 0.000 1.088 385 A CA 0.085 52.273 52.037 0.253 0.000 0.784 385 A CB -0.047 19.079 19.000 0.210 0.000 1.038 385 A HN 0.672 nan 8.150 nan 0.000 0.501 386 A N 1.769 124.726 122.820 0.227 0.000 2.302 386 A HA 0.692 5.012 4.320 -0.000 0.000 0.285 386 A C -2.285 175.460 177.584 0.268 0.000 1.105 386 A CA -1.675 50.464 52.037 0.171 0.000 0.816 386 A CB 0.010 19.038 19.000 0.047 0.000 1.067 386 A HN 0.685 nan 8.150 nan 0.000 0.489 387 P HA 0.272 nan 4.420 nan 0.000 0.275 387 P C -0.603 176.847 177.300 0.250 0.000 1.228 387 P CA -0.076 63.215 63.100 0.320 0.000 0.786 387 P CB 0.577 32.506 31.700 0.382 0.000 0.927 388 L N 2.249 123.539 121.223 0.112 0.000 2.439 388 L HA 0.117 4.457 4.340 -0.000 0.000 0.269 388 L C 1.168 178.033 176.870 -0.008 0.000 1.179 388 L CA -0.921 53.926 54.840 0.012 0.000 0.828 388 L CB -0.128 41.917 42.059 -0.022 0.000 1.106 388 L HN 0.301 nan 8.230 nan 0.000 0.467 389 L N 3.137 124.319 121.223 -0.067 0.000 2.584 389 L HA 0.191 4.531 4.340 -0.000 0.000 0.272 389 L C 1.096 177.958 176.870 -0.012 0.000 1.195 389 L CA 1.276 56.087 54.840 -0.049 0.000 0.920 389 L CB 0.049 42.057 42.059 -0.084 0.000 1.173 389 L HN 0.818 nan 8.230 nan 0.000 0.489 390 G N 2.814 111.630 108.800 0.028 0.000 2.166 390 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 390 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 390 G C 0.971 175.859 174.900 -0.020 0.000 0.986 390 G CA 0.754 45.870 45.100 0.027 0.000 0.683 390 G HN 0.799 nan 8.290 nan 0.000 0.527 391 E N -0.437 119.708 120.200 -0.091 0.000 2.130 391 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 391 E C 1.463 177.835 176.600 -0.379 0.000 0.998 391 E CA 1.355 57.580 56.400 -0.292 0.000 0.806 391 E CB -0.117 29.274 29.700 -0.516 0.000 0.738 391 E HN 0.802 nan 8.360 nan 0.000 0.459 392 H N -1.303 117.793 119.070 0.043 0.000 2.542 392 H HA 0.160 4.716 4.556 -0.000 0.000 0.283 392 H C 1.456 176.806 175.328 0.037 0.000 1.059 392 H CA 0.319 56.392 56.048 0.041 0.000 1.162 392 H CB 0.655 30.445 29.762 0.047 0.000 1.539 392 H HN 0.084 nan 8.280 nan 0.000 0.543 393 T N 1.228 115.840 114.554 0.095 0.000 2.652 393 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 393 T C 2.426 177.162 174.700 0.059 0.000 1.039 393 T CA 1.606 63.748 62.100 0.070 0.000 1.153 393 T CB -0.146 68.745 68.868 0.037 0.000 0.863 393 T HN 0.501 nan 8.240 nan 0.000 0.428 394 A N 1.468 124.315 122.820 0.045 0.000 1.877 394 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 394 A C 2.673 180.296 177.584 0.065 0.000 1.186 394 A CA 2.018 54.081 52.037 0.043 0.000 0.620 394 A CB -1.230 17.788 19.000 0.030 0.000 0.822 394 A HN 0.522 nan 8.150 nan 0.000 0.443 395 A N -0.642 122.226 122.820 0.080 0.000 1.883 395 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 395 A C 2.259 179.894 177.584 0.085 0.000 1.186 395 A CA 1.948 54.037 52.037 0.087 0.000 0.624 395 A CB -1.008 18.061 19.000 0.115 0.000 0.822 395 A HN 0.417 nan 8.150 nan 0.000 0.444 396 V N 0.031 120.002 119.914 0.094 0.000 2.343 396 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 396 V C 2.572 178.727 176.094 0.102 0.000 1.051 396 V CA 1.949 64.298 62.300 0.082 0.000 1.036 396 V CB -0.733 31.137 31.823 0.079 0.000 0.654 396 V HN 0.568 nan 8.190 nan 0.000 0.451 397 L N -0.640 120.651 121.223 0.113 0.000 2.083 397 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 397 L C 2.656 179.665 176.870 0.231 0.000 1.083 397 L CA 1.612 56.569 54.840 0.195 0.000 0.752 397 L CB -0.619 41.490 42.059 0.084 0.000 0.899 397 L HN 0.364 nan 8.230 nan 0.000 0.433 398 Q N -0.051 119.830 119.800 0.136 0.000 2.084 398 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 398 Q C 2.095 178.136 176.000 0.068 0.000 0.978 398 Q CA 1.563 57.427 55.803 0.101 0.000 0.844 398 Q CB -0.094 28.686 28.738 0.071 0.000 0.898 398 Q HN 0.518 nan 8.270 nan 0.000 0.426 399 E N 0.467 120.704 120.200 0.062 0.000 2.153 399 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 399 E C 1.693 178.302 176.600 0.016 0.000 0.988 399 E CA 0.731 57.152 56.400 0.034 0.000 0.811 399 E CB -0.015 29.705 29.700 0.033 0.000 0.746 399 E HN 0.331 nan 8.360 nan 0.000 0.466 400 L N -0.761 120.484 121.223 0.037 0.000 2.478 400 L HA 0.059 4.399 4.340 -0.000 0.000 0.223 400 L C 1.456 178.235 176.870 -0.151 0.000 1.140 400 L CA 0.555 55.379 54.840 -0.028 0.000 0.842 400 L CB 0.030 42.121 42.059 0.054 0.000 0.953 400 L HN 0.351 nan 8.230 nan 0.000 0.452 401 G N -1.676 107.068 108.800 -0.094 0.000 2.163 401 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.213 401 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.213 401 G C 0.002 174.813 174.900 -0.148 0.000 0.991 401 G CA -0.622 44.401 45.100 -0.128 0.000 0.653 401 G HN 0.222 nan 8.290 nan 0.000 0.518 402 Y N 2.285 122.587 120.300 0.004 0.000 2.411 402 Y HA 0.410 4.960 4.550 -0.000 0.000 0.333 402 Y C 1.535 177.438 175.900 0.005 0.000 1.186 402 Y CA 0.445 58.547 58.100 0.005 0.000 1.381 402 Y CB 0.888 39.352 38.460 0.006 0.000 1.273 402 Y HN 0.379 nan 8.280 nan 0.000 0.546 403 S N 0.604 116.412 115.700 0.179 0.000 2.645 403 S HA 0.096 4.565 4.470 -0.000 0.000 0.266 403 S C 0.582 175.236 174.600 0.089 0.000 1.258 403 S CA -0.762 57.498 58.200 0.100 0.000 0.990 403 S CB 1.012 64.254 63.200 0.071 0.000 0.967 403 S HN 0.668 nan 8.310 nan 0.000 0.556 404 D N 0.890 121.323 120.400 0.055 0.000 2.149 404 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 404 D C 1.254 177.569 176.300 0.026 0.000 0.990 404 D CA 1.385 55.407 54.000 0.036 0.000 0.839 404 D CB -0.450 40.365 40.800 0.025 0.000 0.948 404 D HN 0.598 nan 8.370 nan 0.000 0.460 405 D N 0.763 121.181 120.400 0.029 0.000 2.117 405 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 405 D C 1.973 178.284 176.300 0.018 0.000 0.987 405 D CA 0.753 54.765 54.000 0.020 0.000 0.829 405 D CB -0.242 40.572 40.800 0.022 0.000 0.961 405 D HN 0.374 nan 8.370 nan 0.000 0.460 406 E N 0.086 120.315 120.200 0.047 0.000 2.077 406 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 406 E C 2.302 178.875 176.600 -0.045 0.000 0.989 406 E CA 0.541 56.967 56.400 0.043 0.000 0.800 406 E CB -0.022 29.791 29.700 0.188 0.000 0.746 406 E HN 0.315 nan 8.360 nan 0.000 0.452 407 I N 0.930 121.480 120.570 -0.033 0.000 2.202 407 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 407 I C 2.546 178.627 176.117 -0.060 0.000 1.091 407 I CA 0.853 62.109 61.300 -0.073 0.000 1.368 407 I CB -0.321 37.663 38.000 -0.027 0.000 1.058 407 I HN 0.085 nan 8.210 nan 0.000 0.410 408 A N 0.891 123.691 122.820 -0.034 0.000 1.908 408 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 408 A C 2.541 180.094 177.584 -0.051 0.000 1.181 408 A CA 2.036 54.052 52.037 -0.035 0.000 0.627 408 A CB -0.867 18.120 19.000 -0.020 0.000 0.818 408 A HN 0.446 nan 8.150 nan 0.000 0.445 409 A N -0.741 122.050 122.820 -0.048 0.000 1.902 409 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 409 A C 2.255 179.790 177.584 -0.081 0.000 1.181 409 A CA 1.818 53.821 52.037 -0.056 0.000 0.623 409 A CB -0.524 18.454 19.000 -0.036 0.000 0.818 409 A HN 0.542 nan 8.150 nan 0.000 0.443 410 M N -1.160 118.383 119.600 -0.095 0.000 2.117 410 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 410 M C 2.259 178.501 176.300 -0.097 0.000 1.065 410 M CA 2.060 57.297 55.300 -0.106 0.000 1.114 410 M CB -0.220 32.290 32.600 -0.150 0.000 1.361 410 M HN 0.361 nan 8.290 nan 0.000 0.408 411 K N 0.593 120.940 120.400 -0.090 0.000 2.026 411 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 411 K C 1.940 178.441 176.600 -0.166 0.000 1.048 411 K CA 1.683 57.919 56.287 -0.084 0.000 0.929 411 K CB -0.299 32.169 32.500 -0.054 0.000 0.713 411 K HN 0.128 nan 8.250 nan 0.000 0.439 412 Q N 0.665 120.365 119.800 -0.165 0.000 2.135 412 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 412 Q C 0.775 176.534 176.000 -0.401 0.000 0.981 412 Q CA 1.927 57.591 55.803 -0.231 0.000 0.856 412 Q CB -0.237 28.421 28.738 -0.132 0.000 0.902 412 Q HN 0.332 nan 8.270 nan 0.000 0.425 413 N N 0.053 118.587 118.700 -0.275 0.000 2.370 413 N HA -0.006 4.734 4.740 -0.000 0.000 0.198 413 N C -0.753 174.668 175.510 -0.148 0.000 1.156 413 N CA 0.496 53.418 53.050 -0.213 0.000 0.839 413 N CB 0.152 38.589 38.487 -0.083 0.000 0.989 413 N HN 0.319 nan 8.380 nan 0.000 0.468 414 H N -1.726 117.338 119.070 -0.008 0.000 2.861 414 H HA -0.206 4.350 4.556 -0.000 0.000 0.289 414 H C 1.167 176.493 175.328 -0.003 0.000 1.176 414 H CA 0.777 56.822 56.048 -0.005 0.000 1.146 414 H CB -1.630 28.132 29.762 -0.001 0.000 1.330 414 H HN 0.338 nan 8.280 nan 0.000 0.379 415 A N 0.399 123.245 122.820 0.044 0.000 2.016 415 A HA 0.248 4.568 4.320 -0.000 0.000 0.217 415 A C 1.492 179.089 177.584 0.023 0.000 1.162 415 A CA 1.162 53.216 52.037 0.028 0.000 0.662 415 A CB 0.191 19.182 19.000 -0.016 0.000 0.812 415 A HN 0.543 nan 8.150 nan 0.000 0.450 416 I N 0.000 120.579 120.570 0.014 0.000 2.984 416 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 416 I CA 0.000 61.311 61.300 0.018 0.000 1.566 416 I CB 0.000 37.991 38.000 -0.014 0.000 1.214 416 I HN 0.000 nan 8.210 nan 0.000 0.494