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 1pt8_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 0.000 174.491 174.600 -0.181 0.000 1.055 2 S CA 0.000 58.146 58.200 -0.091 0.000 1.107 2 S CB 0.000 63.142 63.200 -0.096 0.000 0.593 3 T N -1.924 112.465 114.554 -0.276 0.000 2.916 3 T HA 0.755 5.105 4.350 0.000 0.000 0.292 3 T C -2.516 171.863 174.700 -0.535 0.000 1.055 3 T CA -1.936 59.816 62.100 -0.580 0.000 1.009 3 T CB 1.184 69.808 68.868 -0.406 0.000 1.118 3 T HN 0.307 nan 8.240 nan 0.000 0.497 4 P HA 0.079 nan 4.420 nan 0.000 0.216 4 P C 0.754 177.900 177.300 -0.257 0.000 1.150 4 P CA 0.971 63.772 63.100 -0.498 0.000 0.837 4 P CB 0.069 31.360 31.700 -0.682 0.000 0.786 5 L N -1.888 119.225 121.223 -0.183 0.000 3.066 5 L HA 0.223 4.563 4.340 0.000 0.000 0.265 5 L C 0.690 177.525 176.870 -0.059 0.000 1.232 5 L CA -0.442 54.358 54.840 -0.067 0.000 1.031 5 L CB -0.159 41.917 42.059 0.027 0.000 1.379 5 L HN -0.044 nan 8.230 nan 0.000 0.563 6 Q N 1.016 120.759 119.800 -0.094 0.000 2.308 6 Q HA 0.059 4.399 4.340 0.000 0.000 0.313 6 Q C 1.319 177.291 176.000 -0.046 0.000 1.075 6 Q CA 1.411 57.173 55.803 -0.067 0.000 0.995 6 Q CB 0.412 29.100 28.738 -0.083 0.000 1.107 6 Q HN 0.515 nan 8.270 nan 0.000 0.380 7 G N 3.572 112.353 108.800 -0.031 0.000 2.217 7 G HA2 -0.235 3.725 3.960 0.000 0.000 0.246 7 G HA3 -0.235 3.725 3.960 0.000 0.000 0.246 7 G C 0.133 175.022 174.900 -0.019 0.000 0.990 7 G CA -0.080 45.005 45.100 -0.024 0.000 0.627 7 G HN 0.581 nan 8.290 nan 0.000 0.522 8 I N 1.494 122.053 120.570 -0.018 0.000 2.496 8 I HA 0.277 4.447 4.170 0.000 0.000 0.285 8 I C 0.626 176.734 176.117 -0.014 0.000 1.080 8 I CA 0.204 61.497 61.300 -0.011 0.000 1.404 8 I CB 1.002 39.000 38.000 -0.003 0.000 1.403 8 I HN 0.115 nan 8.210 nan 0.000 0.539 9 K N 5.264 125.657 120.400 -0.012 0.000 2.235 9 K HA 0.599 4.919 4.320 0.000 0.000 0.266 9 K C -1.023 175.566 176.600 -0.019 0.000 0.980 9 K CA -0.566 55.709 56.287 -0.020 0.000 0.849 9 K CB 2.203 34.692 32.500 -0.019 0.000 1.098 9 K HN 0.273 nan 8.250 nan 0.000 0.445 10 V N 4.832 124.725 119.914 -0.035 0.000 2.487 10 V HA 0.333 4.453 4.120 0.000 0.000 0.298 10 V C -0.427 175.629 176.094 -0.062 0.000 1.028 10 V CA -0.931 61.346 62.300 -0.038 0.000 0.860 10 V CB 1.464 33.256 31.823 -0.051 0.000 0.991 10 V HN 0.623 nan 8.190 nan 0.000 0.427 11 L N 4.003 125.197 121.223 -0.050 0.000 2.255 11 L HA 0.489 4.829 4.340 0.000 0.000 0.289 11 L C -0.395 176.413 176.870 -0.103 0.000 1.046 11 L CA -0.248 54.526 54.840 -0.110 0.000 0.816 11 L CB 1.026 43.034 42.059 -0.086 0.000 1.197 11 L HN 0.582 nan 8.230 nan 0.000 0.427 12 D N 2.817 123.111 120.400 -0.177 0.000 2.485 12 D HA 0.191 4.832 4.640 0.000 0.000 0.229 12 D C 0.374 176.571 176.300 -0.172 0.000 1.101 12 D CA -0.288 53.632 54.000 -0.132 0.000 0.906 12 D CB 0.516 41.239 40.800 -0.129 0.000 1.019 12 D HN 0.267 nan 8.370 nan 0.000 0.516 13 F N 1.036 120.932 119.950 -0.091 0.000 2.811 13 F HA 0.024 4.551 4.527 0.000 0.000 0.301 13 F C 1.516 177.128 175.800 -0.312 0.000 1.151 13 F CA 0.042 57.962 58.000 -0.134 0.000 1.412 13 F CB 0.136 39.042 39.000 -0.156 0.000 1.113 13 F HN 0.190 nan 8.300 nan 0.000 0.579 14 T N -1.702 112.789 114.554 -0.104 0.000 2.904 14 T HA 0.635 4.985 4.350 0.000 0.000 0.290 14 T C 0.411 175.048 174.700 -0.104 0.000 1.018 14 T CA -0.351 61.634 62.100 -0.192 0.000 1.075 14 T CB 1.776 70.544 68.868 -0.167 0.000 0.986 14 T HN 0.123 nan 8.240 nan 0.000 0.523 15 G N 0.075 108.817 108.800 -0.097 0.000 2.714 15 G HA2 0.665 4.625 3.960 0.000 0.000 0.292 15 G HA3 0.665 4.625 3.960 0.000 0.000 0.292 15 G C -0.098 174.761 174.900 -0.068 0.000 1.308 15 G CA -0.504 44.580 45.100 -0.027 0.000 0.964 15 G HN 1.410 nan 8.290 nan 0.000 0.484 16 V N -1.289 118.571 119.914 -0.091 0.000 0.689 16 V HA -0.358 3.762 4.120 0.000 0.000 0.092 16 V C 1.642 177.588 176.094 -0.246 0.000 0.799 16 V CA 2.155 64.347 62.300 -0.179 0.000 3.102 16 V CB -1.731 30.073 31.823 -0.031 0.000 0.201 16 V HN 0.983 nan 8.190 nan 0.000 0.113 17 Q N -0.704 119.020 119.800 -0.126 0.000 2.586 17 Q HA 0.058 4.398 4.340 0.000 0.000 0.243 17 Q C 2.172 178.134 176.000 -0.063 0.000 0.846 17 Q CA 0.991 56.751 55.803 -0.072 0.000 0.959 17 Q CB 0.591 29.383 28.738 0.091 0.000 1.227 17 Q HN 1.000 nan 8.270 nan 0.000 0.611 18 S N 0.103 115.770 115.700 -0.056 0.000 2.351 18 S HA -0.111 4.359 4.470 0.000 0.000 0.220 18 S C 1.947 176.486 174.600 -0.101 0.000 1.035 18 S CA 1.373 59.531 58.200 -0.070 0.000 1.031 18 S CB -1.204 61.949 63.200 -0.078 0.000 0.928 18 S HN 0.504 nan 8.310 nan 0.000 0.433 19 G N 2.890 111.617 108.800 -0.122 0.000 2.421 19 G HA2 -0.041 3.919 3.960 0.000 0.000 0.216 19 G HA3 -0.041 3.919 3.960 0.000 0.000 0.216 19 G C -0.685 174.123 174.900 -0.153 0.000 1.171 19 G CA 0.922 45.936 45.100 -0.143 0.000 0.775 19 G HN 0.541 nan 8.290 nan 0.000 0.543 20 P HA -0.065 nan 4.420 nan 0.000 0.218 20 P C 2.339 179.502 177.300 -0.229 0.000 1.149 20 P CA 1.894 64.877 63.100 -0.194 0.000 0.817 20 P CB -0.112 31.470 31.700 -0.197 0.000 0.785 21 S N -1.325 114.261 115.700 -0.189 0.000 2.368 21 S HA -0.240 4.230 4.470 0.000 0.000 0.225 21 S C 2.191 176.646 174.600 -0.243 0.000 1.030 21 S CA 1.377 59.454 58.200 -0.204 0.000 0.999 21 S CB -1.848 61.282 63.200 -0.117 0.000 0.844 21 S HN 0.258 nan 8.310 nan 0.000 0.459 22 C N 2.877 122.061 119.300 -0.193 0.000 2.436 22 C HA -0.075 4.385 4.460 0.000 0.000 0.277 22 C C 3.255 178.098 174.990 -0.244 0.000 1.241 22 C CA 1.892 60.797 59.018 -0.189 0.000 1.721 22 C CB -1.778 25.878 27.740 -0.139 0.000 2.043 22 C HN 0.824 nan 8.230 nan 0.000 0.472 23 T N -1.447 112.963 114.554 -0.240 0.000 3.023 23 T HA -0.153 4.198 4.350 0.000 0.000 0.266 23 T C 1.839 176.329 174.700 -0.350 0.000 1.093 23 T CA 1.597 63.550 62.100 -0.245 0.000 1.129 23 T CB -0.611 68.143 68.868 -0.190 0.000 0.899 23 T HN 0.807 nan 8.240 nan 0.000 0.491 24 Q N 0.193 119.717 119.800 -0.460 0.000 2.050 24 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 24 Q C 2.318 177.719 176.000 -0.998 0.000 0.980 24 Q CA 1.431 56.786 55.803 -0.747 0.000 0.840 24 Q CB -0.234 28.004 28.738 -0.835 0.000 0.898 24 Q HN 0.377 nan 8.270 nan 0.000 0.424 25 M N 0.325 119.443 119.600 -0.802 0.000 2.106 25 M HA -0.208 4.272 4.480 0.000 0.000 0.259 25 M C 2.283 178.155 176.300 -0.713 0.000 1.068 25 M CA 1.383 56.248 55.300 -0.725 0.000 1.100 25 M CB -1.000 31.249 32.600 -0.585 0.000 1.351 25 M HN 0.342 nan 8.290 nan 0.000 0.404 26 L N -0.231 120.722 121.223 -0.449 0.000 2.013 26 L HA -0.236 4.104 4.340 0.000 0.000 0.212 26 L C 2.773 179.573 176.870 -0.117 0.000 1.073 26 L CA 1.504 56.214 54.840 -0.217 0.000 0.753 26 L CB -1.047 40.932 42.059 -0.133 0.000 0.890 26 L HN 0.303 nan 8.230 nan 0.000 0.432 27 A N -0.665 122.046 122.820 -0.182 0.000 1.902 27 A HA -0.223 4.097 4.320 0.000 0.000 0.217 27 A C 1.921 179.587 177.584 0.138 0.000 1.181 27 A CA 1.519 53.516 52.037 -0.067 0.000 0.623 27 A CB -0.836 18.075 19.000 -0.149 0.000 0.818 27 A HN 0.516 nan 8.150 nan 0.000 0.443 28 W N -0.740 120.533 121.300 -0.045 0.000 2.402 28 W HA 0.012 4.672 4.660 0.000 0.000 0.286 28 W C 1.764 178.476 176.519 0.323 0.000 1.221 28 W CA 0.024 57.410 57.345 0.069 0.000 1.257 28 W CB -1.268 28.189 29.460 -0.005 0.000 1.120 28 W HN 0.436 nan 8.180 nan 0.000 0.551 29 F N -0.158 119.968 119.950 0.292 0.000 2.802 29 F HA 0.201 4.728 4.527 0.000 0.000 0.300 29 F C 1.982 177.736 175.800 -0.076 0.000 1.168 29 F CA 0.519 58.581 58.000 0.102 0.000 1.433 29 F CB -0.191 38.826 39.000 0.027 0.000 1.115 29 F HN 0.111 nan 8.300 nan 0.000 0.582 30 G N 0.421 109.333 108.800 0.188 0.000 2.184 30 G HA2 -0.181 3.779 3.960 0.000 0.000 0.206 30 G HA3 -0.181 3.779 3.960 0.000 0.000 0.206 30 G C 0.219 175.139 174.900 0.033 0.000 0.995 30 G CA -0.267 44.871 45.100 0.063 0.000 0.651 30 G HN 0.485 nan 8.290 nan 0.000 0.511 31 A N 0.239 123.083 122.820 0.040 0.000 2.445 31 A HA 0.522 4.842 4.320 0.000 0.000 0.242 31 A C 0.246 177.822 177.584 -0.014 0.000 1.075 31 A CA 0.744 52.784 52.037 0.004 0.000 0.777 31 A CB 0.353 19.352 19.000 -0.002 0.000 1.013 31 A HN 0.593 nan 8.150 nan 0.000 0.493 32 D N 1.598 121.982 120.400 -0.026 0.000 2.352 32 D HA 0.351 4.991 4.640 0.000 0.000 0.245 32 D C -0.715 175.548 176.300 -0.063 0.000 1.224 32 D CA 0.170 54.144 54.000 -0.044 0.000 0.879 32 D CB 0.434 41.209 40.800 -0.042 0.000 1.057 32 D HN 0.117 nan 8.370 nan 0.000 0.491 33 V N 6.174 126.039 119.914 -0.082 0.000 2.333 33 V HA 0.279 4.399 4.120 0.000 0.000 0.274 33 V C 0.511 176.536 176.094 -0.116 0.000 1.028 33 V CA -0.709 61.531 62.300 -0.101 0.000 0.851 33 V CB 1.040 32.791 31.823 -0.121 0.000 1.000 33 V HN 0.491 nan 8.190 nan 0.000 0.456 34 I N 5.147 125.649 120.570 -0.113 0.000 2.291 34 I HA 0.314 4.484 4.170 0.000 0.000 0.290 34 I C 0.516 176.551 176.117 -0.138 0.000 1.050 34 I CA -0.283 60.945 61.300 -0.120 0.000 1.245 34 I CB 0.767 38.701 38.000 -0.111 0.000 1.405 34 I HN 0.502 nan 8.210 nan 0.000 0.478 35 K N 7.395 127.734 120.400 -0.102 0.000 2.349 35 K HA 0.368 4.688 4.320 0.000 0.000 0.289 35 K C -0.469 176.074 176.600 -0.096 0.000 1.064 35 K CA -0.319 55.915 56.287 -0.088 0.000 0.947 35 K CB 0.469 32.962 32.500 -0.012 0.000 1.007 35 K HN 0.543 nan 8.250 nan 0.000 0.478 36 I N 4.884 125.338 120.570 -0.195 0.000 2.322 36 I HA 0.101 4.271 4.170 0.000 0.000 0.292 36 I C 0.075 176.179 176.117 -0.022 0.000 1.060 36 I CA -0.033 61.145 61.300 -0.203 0.000 1.309 36 I CB 0.860 38.498 38.000 -0.602 0.000 1.415 36 I HN 0.544 nan 8.210 nan 0.000 0.492 37 E N 5.946 126.166 120.200 0.033 0.000 2.227 37 E HA 0.472 4.822 4.350 0.000 0.000 0.268 37 E C -0.746 175.912 176.600 0.097 0.000 0.907 37 E CA -1.138 55.315 56.400 0.087 0.000 0.786 37 E CB 1.915 31.655 29.700 0.067 0.000 1.191 37 E HN 0.431 nan 8.360 nan 0.000 0.411 38 R N 2.285 122.856 120.500 0.118 0.000 2.449 38 R HA 0.109 4.449 4.340 0.000 0.000 0.296 38 R C -2.272 174.069 176.300 0.068 0.000 1.047 38 R CA -1.410 54.749 56.100 0.097 0.000 1.018 38 R CB -0.258 30.098 30.300 0.094 0.000 0.962 38 R HN 0.155 nan 8.270 nan 0.000 0.428 39 P HA -0.081 nan 4.420 nan 0.000 0.262 39 P C 0.664 177.987 177.300 0.040 0.000 1.182 39 P CA 1.056 64.185 63.100 0.049 0.000 0.761 39 P CB 0.717 32.452 31.700 0.059 0.000 0.795 40 G N 1.357 110.178 108.800 0.035 0.000 2.212 40 G HA2 -0.298 3.662 3.960 0.000 0.000 0.266 40 G HA3 -0.298 3.662 3.960 0.000 0.000 0.266 40 G C 0.695 175.615 174.900 0.033 0.000 0.978 40 G CA 0.486 45.602 45.100 0.027 0.000 0.632 40 G HN 0.437 nan 8.290 nan 0.000 0.537 41 V N -0.356 119.587 119.914 0.049 0.000 3.134 41 V HA 0.675 4.795 4.120 0.000 0.000 0.222 41 V C 1.903 178.099 176.094 0.171 0.000 1.247 41 V CA 1.543 63.884 62.300 0.068 0.000 1.281 41 V CB -0.178 31.665 31.823 0.034 0.000 1.169 41 V HN 2.173 nan 8.190 nan 0.000 0.512 42 G N 1.177 110.043 108.800 0.110 0.000 2.829 42 G HA2 -0.200 3.760 3.960 0.000 0.000 0.628 42 G HA3 -0.200 3.760 3.960 0.000 0.000 0.628 42 G C -0.573 174.400 174.900 0.122 0.000 1.412 42 G CA 0.015 45.161 45.100 0.076 0.000 0.864 42 G HN 0.469 nan 8.290 nan 0.000 0.544 43 D N -0.657 119.788 120.400 0.075 0.000 2.583 43 D HA 0.105 4.745 4.640 0.000 0.000 0.232 43 D C 1.765 178.126 176.300 0.103 0.000 1.128 43 D CA 0.711 54.776 54.000 0.108 0.000 0.859 43 D CB 1.400 42.301 40.800 0.168 0.000 1.169 43 D HN 0.826 nan 8.370 nan 0.000 0.481 44 V N 3.983 123.989 119.914 0.153 0.000 2.453 44 V HA -0.303 3.817 4.120 0.000 0.000 0.252 44 V C 2.313 178.500 176.094 0.156 0.000 1.068 44 V CA 3.025 65.456 62.300 0.219 0.000 1.070 44 V CB -0.662 31.265 31.823 0.174 0.000 0.664 44 V HN 0.880 nan 8.190 nan 0.000 0.461 45 T N -2.341 112.236 114.554 0.039 0.000 2.977 45 T HA -0.204 4.146 4.350 0.000 0.000 0.271 45 T C 1.836 176.550 174.700 0.024 0.000 1.105 45 T CA 1.288 63.390 62.100 0.004 0.000 1.116 45 T CB -0.586 68.149 68.868 -0.222 0.000 0.878 45 T HN 0.578 nan 8.240 nan 0.000 0.509 46 R N 0.627 120.994 120.500 -0.223 0.000 2.120 46 R HA -0.041 4.299 4.340 0.000 0.000 0.234 46 R C 1.940 177.918 176.300 -0.536 0.000 1.123 46 R CA 1.564 57.324 56.100 -0.567 0.000 0.975 46 R CB -0.308 29.393 30.300 -0.999 0.000 0.866 46 R HN 0.713 nan 8.270 nan 0.000 0.446 47 H N -0.832 118.231 119.070 -0.011 0.000 2.652 47 H HA 0.202 4.758 4.556 0.000 0.000 0.274 47 H C 0.042 175.400 175.328 0.050 0.000 1.021 47 H CA -0.150 55.904 56.048 0.010 0.000 1.187 47 H CB 0.497 30.259 29.762 0.000 0.000 1.505 47 H HN 0.153 nan 8.280 nan 0.000 0.530 48 Q N 1.646 121.547 119.800 0.168 0.000 2.337 48 Q HA 0.242 4.582 4.340 0.000 0.000 0.255 48 Q C 0.129 176.221 176.000 0.153 0.000 0.997 48 Q CA -0.315 55.600 55.803 0.188 0.000 0.925 48 Q CB 1.108 30.011 28.738 0.276 0.000 1.212 48 Q HN 0.339 nan 8.270 nan 0.000 0.436 49 L N 2.372 123.653 121.223 0.097 0.000 3.548 49 L HA -0.286 4.054 4.340 0.000 0.000 0.443 49 L C -0.149 176.750 176.870 0.049 0.000 1.286 49 L CA 0.172 55.045 54.840 0.055 0.000 0.863 49 L CB -1.483 40.590 42.059 0.025 0.000 1.734 49 L HN 0.666 nan 8.230 nan 0.000 0.873 50 R N 1.575 122.106 120.500 0.052 0.000 2.585 50 R HA -0.006 4.334 4.340 0.000 0.000 0.275 50 R C 1.297 177.612 176.300 0.025 0.000 1.018 50 R CA 0.694 56.815 56.100 0.035 0.000 1.072 50 R CB 0.421 30.741 30.300 0.032 0.000 0.953 50 R HN 0.356 nan 8.270 nan 0.000 0.419 51 D N 2.690 123.102 120.400 0.020 0.000 2.423 51 D HA 0.024 4.664 4.640 0.000 0.000 0.208 51 D C 0.428 176.738 176.300 0.017 0.000 1.068 51 D CA 0.394 54.404 54.000 0.017 0.000 0.860 51 D CB 0.478 41.289 40.800 0.018 0.000 0.992 51 D HN 0.286 nan 8.370 nan 0.000 0.504 52 I N 1.642 122.220 120.570 0.015 0.000 2.436 52 I HA 0.278 4.448 4.170 0.000 0.000 0.289 52 I C -2.541 173.583 176.117 0.012 0.000 1.010 52 I CA -2.403 58.905 61.300 0.013 0.000 1.098 52 I CB 2.394 40.401 38.000 0.013 0.000 1.266 52 I HN -0.362 nan 8.210 nan 0.000 0.434 53 P HA 0.101 nan 4.420 nan 0.000 0.268 53 P C -0.410 176.897 177.300 0.010 0.000 1.205 53 P CA 0.322 63.430 63.100 0.014 0.000 0.771 53 P CB 0.343 32.050 31.700 0.013 0.000 0.858 54 D N -0.864 119.544 120.400 0.013 0.000 2.978 54 D HA -0.173 4.467 4.640 0.000 0.000 0.205 54 D C 0.432 176.728 176.300 -0.006 0.000 1.093 54 D CA 1.244 55.250 54.000 0.010 0.000 1.006 54 D CB -1.462 39.343 40.800 0.009 0.000 1.116 54 D HN 0.501 nan 8.370 nan 0.000 0.419 55 I N -3.021 117.540 120.570 -0.015 0.000 3.067 55 I HA 0.461 4.631 4.170 0.000 0.000 0.312 55 I C -0.170 175.907 176.117 -0.067 0.000 1.073 55 I CA -0.945 60.333 61.300 -0.038 0.000 1.016 55 I CB 1.796 39.784 38.000 -0.020 0.000 1.227 55 I HN -0.391 nan 8.210 nan 0.000 0.456 56 D N 3.181 123.519 120.400 -0.104 0.000 2.533 56 D HA 0.186 4.826 4.640 0.000 0.000 0.236 56 D C 0.342 176.614 176.300 -0.047 0.000 1.137 56 D CA 0.505 54.419 54.000 -0.143 0.000 0.867 56 D CB 1.263 41.982 40.800 -0.136 0.000 1.170 56 D HN 0.756 nan 8.370 nan 0.000 0.474 57 A N 2.956 125.761 122.820 -0.025 0.000 2.425 57 A HA 0.083 4.403 4.320 0.000 0.000 0.242 57 A C 1.659 179.279 177.584 0.061 0.000 1.077 57 A CA -0.383 51.675 52.037 0.036 0.000 0.781 57 A CB 0.263 19.313 19.000 0.084 0.000 1.020 57 A HN 0.716 nan 8.150 nan 0.000 0.494 58 L N 0.604 121.842 121.223 0.025 0.000 2.129 58 L HA -0.260 4.080 4.340 0.000 0.000 0.212 58 L C 2.235 179.171 176.870 0.111 0.000 1.087 58 L CA 1.915 56.753 54.840 -0.004 0.000 0.757 58 L CB -0.589 41.478 42.059 0.013 0.000 0.896 58 L HN 0.955 nan 8.230 nan 0.000 0.434 59 Y N -0.640 119.670 120.300 0.016 0.000 2.165 59 Y HA -0.390 4.160 4.550 0.000 0.000 0.286 59 Y C 2.595 178.515 175.900 0.034 0.000 1.155 59 Y CA 1.424 59.543 58.100 0.033 0.000 1.164 59 Y CB -0.039 38.454 38.460 0.054 0.000 0.978 59 Y HN 0.159 nan 8.280 nan 0.000 0.513 60 F N 0.971 120.944 119.950 0.039 0.000 2.128 60 F HA -0.201 4.326 4.527 0.000 0.000 0.295 60 F C 2.716 178.475 175.800 -0.068 0.000 1.100 60 F CA 2.034 59.989 58.000 -0.074 0.000 1.260 60 F CB -0.795 38.138 39.000 -0.112 0.000 1.009 60 F HN 0.013 nan 8.300 nan 0.000 0.476 61 T N -1.542 112.952 114.554 -0.100 0.000 2.915 61 T HA -0.190 4.160 4.350 0.000 0.000 0.269 61 T C 1.804 176.430 174.700 -0.124 0.000 1.071 61 T CA 1.498 63.428 62.100 -0.284 0.000 1.132 61 T CB -0.620 67.832 68.868 -0.693 0.000 0.878 61 T HN 0.385 nan 8.240 nan 0.000 0.479 62 M N 0.029 119.626 119.600 -0.005 0.000 2.659 62 M HA 0.346 4.826 4.480 0.000 0.000 0.243 62 M C 1.449 177.781 176.300 0.054 0.000 1.111 62 M CA 0.777 56.181 55.300 0.174 0.000 1.070 62 M CB -0.064 32.658 32.600 0.203 0.000 1.525 62 M HN 0.219 nan 8.290 nan 0.000 0.517 63 L N -1.309 119.838 121.223 -0.127 0.000 2.920 63 L HA 0.174 4.514 4.340 0.000 0.000 0.257 63 L C 0.241 176.889 176.870 -0.371 0.000 1.150 63 L CA 0.265 54.971 54.840 -0.223 0.000 0.959 63 L CB 0.411 42.344 42.059 -0.211 0.000 1.321 63 L HN 0.233 nan 8.230 nan 0.000 0.555 64 N N -1.644 116.784 118.700 -0.454 0.000 2.240 64 N HA 0.109 4.849 4.740 0.000 0.000 0.240 64 N C -0.131 175.218 175.510 -0.269 0.000 1.277 64 N CA -0.126 52.619 53.050 -0.507 0.000 0.873 64 N CB 0.977 38.854 38.487 -1.015 0.000 1.222 64 N HN -0.114 nan 8.380 nan 0.000 0.507 65 S N 1.503 117.146 115.700 -0.094 0.000 2.573 65 S HA -0.031 4.439 4.470 0.000 0.000 0.297 65 S C 0.894 175.544 174.600 0.084 0.000 1.280 65 S CA 0.165 58.443 58.200 0.130 0.000 1.061 65 S CB 0.076 63.538 63.200 0.437 0.000 0.812 65 S HN 0.458 nan 8.310 nan 0.000 0.500 66 N N -0.267 118.514 118.700 0.135 0.000 2.936 66 N HA -0.157 4.583 4.740 0.000 0.000 0.236 66 N C -0.572 174.938 175.510 -0.000 0.000 0.930 66 N CA 1.042 54.158 53.050 0.109 0.000 0.966 66 N CB -0.661 37.955 38.487 0.214 0.000 1.090 66 N HN 0.568 nan 8.380 nan 0.000 0.592 67 K N 1.164 121.539 120.400 -0.043 0.000 2.090 67 K HA 0.430 4.750 4.320 0.000 0.000 0.250 67 K C 0.430 176.960 176.600 -0.116 0.000 1.004 67 K CA -0.302 55.931 56.287 -0.090 0.000 0.919 67 K CB 1.169 33.608 32.500 -0.102 0.000 1.045 67 K HN 0.038 nan 8.250 nan 0.000 0.471 68 R N 0.372 120.747 120.500 -0.207 0.000 2.604 68 R HA 0.254 4.594 4.340 0.000 0.000 0.287 68 R C -0.581 175.702 176.300 -0.029 0.000 0.970 68 R CA -0.558 55.286 56.100 -0.427 0.000 0.946 68 R CB 1.912 31.865 30.300 -0.579 0.000 1.127 68 R HN 0.462 nan 8.270 nan 0.000 0.473 69 S N 2.841 118.721 115.700 0.299 0.000 2.498 69 S HA 0.442 4.913 4.470 0.000 0.000 0.317 69 S C -0.594 174.102 174.600 0.160 0.000 1.090 69 S CA -0.759 57.562 58.200 0.202 0.000 1.089 69 S CB 0.601 63.925 63.200 0.205 0.000 0.997 69 S HN 0.544 nan 8.310 nan 0.000 0.470 70 I N 3.790 124.398 120.570 0.065 0.000 2.441 70 I HA 0.501 4.671 4.170 0.000 0.000 0.295 70 I C -0.479 175.651 176.117 0.021 0.000 0.994 70 I CA -0.633 60.689 61.300 0.037 0.000 1.144 70 I CB 1.461 39.465 38.000 0.006 0.000 1.314 70 I HN 0.635 nan 8.210 nan 0.000 0.445 71 E N 7.073 127.286 120.200 0.021 0.000 2.194 71 E HA 0.416 4.767 4.350 0.000 0.000 0.284 71 E C -1.300 175.313 176.600 0.021 0.000 1.035 71 E CA -0.359 56.056 56.400 0.025 0.000 0.836 71 E CB 1.563 31.278 29.700 0.024 0.000 1.070 71 E HN 0.342 nan 8.360 nan 0.000 0.401 72 L N 3.820 125.065 121.223 0.037 0.000 2.562 72 L HA 0.254 4.594 4.340 0.000 0.000 0.266 72 L C -1.428 175.492 176.870 0.084 0.000 0.949 72 L CA -0.235 54.630 54.840 0.043 0.000 0.879 72 L CB 1.926 43.999 42.059 0.024 0.000 1.278 72 L HN 0.412 nan 8.230 nan 0.000 0.404 73 N N 1.644 120.392 118.700 0.080 0.000 2.500 73 N HA 0.219 4.959 4.740 0.000 0.000 0.236 73 N C 0.688 176.263 175.510 0.108 0.000 1.022 73 N CA 0.323 53.428 53.050 0.091 0.000 0.935 73 N CB 0.936 39.468 38.487 0.076 0.000 1.147 73 N HN 0.777 nan 8.380 nan 0.000 0.512 74 T N 0.360 115.002 114.554 0.147 0.000 3.160 74 T HA 0.026 4.376 4.350 0.000 0.000 0.257 74 T C 0.975 175.759 174.700 0.140 0.000 1.147 74 T CA 0.595 62.804 62.100 0.181 0.000 1.064 74 T CB -0.063 68.969 68.868 0.274 0.000 0.949 74 T HN 0.448 nan 8.240 nan 0.000 0.526 75 K N 1.903 122.358 120.400 0.092 0.000 2.444 75 K HA 0.107 4.428 4.320 0.000 0.000 0.193 75 K C 0.933 177.570 176.600 0.061 0.000 1.024 75 K CA 0.179 56.505 56.287 0.065 0.000 1.077 75 K CB 0.228 32.750 32.500 0.036 0.000 0.833 75 K HN 0.583 nan 8.250 nan 0.000 0.517 76 T N -3.129 111.469 114.554 0.073 0.000 2.927 76 T HA 0.457 4.807 4.350 0.000 0.000 0.281 76 T C 1.367 176.110 174.700 0.071 0.000 0.998 76 T CA -0.530 61.608 62.100 0.064 0.000 1.019 76 T CB 1.875 70.780 68.868 0.062 0.000 1.061 76 T HN -0.018 nan 8.240 nan 0.000 0.518 77 A N 0.783 123.638 122.820 0.059 0.000 1.902 77 A HA -0.049 4.271 4.320 0.000 0.000 0.217 77 A C 2.165 179.795 177.584 0.077 0.000 1.181 77 A CA 1.739 53.815 52.037 0.064 0.000 0.623 77 A CB -1.091 17.938 19.000 0.049 0.000 0.818 77 A HN 0.936 nan 8.150 nan 0.000 0.443 78 E N -0.372 119.861 120.200 0.055 0.000 2.047 78 E HA -0.026 4.324 4.350 0.000 0.000 0.191 78 E C 2.153 178.784 176.600 0.051 0.000 0.987 78 E CA 1.135 57.559 56.400 0.040 0.000 0.799 78 E CB -0.622 29.069 29.700 -0.016 0.000 0.752 78 E HN 0.547 nan 8.360 nan 0.000 0.449 79 G N 1.147 109.982 108.800 0.059 0.000 2.469 79 G HA2 -0.332 3.628 3.960 0.000 0.000 0.219 79 G HA3 -0.332 3.628 3.960 0.000 0.000 0.219 79 G C 1.348 176.336 174.900 0.147 0.000 1.150 79 G CA 1.067 46.218 45.100 0.084 0.000 0.763 79 G HN 0.174 nan 8.290 nan 0.000 0.561 80 K N 0.261 120.774 120.400 0.187 0.000 2.097 80 K HA -0.019 4.301 4.320 0.000 0.000 0.205 80 K C 2.435 179.214 176.600 0.299 0.000 1.050 80 K CA 1.158 57.630 56.287 0.309 0.000 0.938 80 K CB -0.105 32.561 32.500 0.276 0.000 0.718 80 K HN 0.399 nan 8.250 nan 0.000 0.442 81 E N 0.533 120.859 120.200 0.211 0.000 2.072 81 E HA -0.140 4.210 4.350 0.000 0.000 0.191 81 E C 2.093 178.816 176.600 0.204 0.000 0.985 81 E CA 1.037 57.561 56.400 0.207 0.000 0.801 81 E CB 0.005 29.821 29.700 0.194 0.000 0.750 81 E HN 0.026 nan 8.360 nan 0.000 0.452 82 V N 1.845 121.869 119.914 0.183 0.000 2.287 82 V HA -0.320 3.800 4.120 0.000 0.000 0.248 82 V C 2.479 178.628 176.094 0.091 0.000 1.053 82 V CA 2.086 64.491 62.300 0.174 0.000 1.027 82 V CB -0.462 31.396 31.823 0.058 0.000 0.646 82 V HN 0.353 nan 8.190 nan 0.000 0.447 83 M N 0.320 119.953 119.600 0.056 0.000 2.080 83 M HA -0.276 4.204 4.480 0.000 0.000 0.260 83 M C 2.236 178.409 176.300 -0.211 0.000 1.068 83 M CA 2.637 57.901 55.300 -0.061 0.000 1.109 83 M CB -0.328 32.257 32.600 -0.024 0.000 1.342 83 M HN 0.469 nan 8.290 nan 0.000 0.405 84 E N 0.257 120.395 120.200 -0.103 0.000 2.077 84 E HA -0.238 4.112 4.350 0.000 0.000 0.193 84 E C 1.827 178.407 176.600 -0.034 0.000 0.989 84 E CA 1.685 58.050 56.400 -0.059 0.000 0.800 84 E CB -0.055 29.759 29.700 0.191 0.000 0.746 84 E HN 0.595 nan 8.360 nan 0.000 0.452 85 K N 0.167 120.578 120.400 0.019 0.000 2.057 85 K HA -0.090 4.230 4.320 0.000 0.000 0.206 85 K C 2.280 178.874 176.600 -0.011 0.000 1.050 85 K CA 1.244 57.538 56.287 0.012 0.000 0.935 85 K CB -0.118 32.409 32.500 0.044 0.000 0.715 85 K HN 0.193 nan 8.250 nan 0.000 0.439 86 L N 0.802 122.015 121.223 -0.017 0.000 2.012 86 L HA -0.220 4.120 4.340 0.000 0.000 0.210 86 L C 2.328 179.166 176.870 -0.054 0.000 1.073 86 L CA 1.281 56.098 54.840 -0.039 0.000 0.748 86 L CB -0.412 41.611 42.059 -0.061 0.000 0.891 86 L HN 0.177 nan 8.230 nan 0.000 0.431 87 I N -0.676 119.842 120.570 -0.088 0.000 2.226 87 I HA -0.313 3.858 4.170 0.000 0.000 0.245 87 I C 2.798 178.887 176.117 -0.046 0.000 1.100 87 I CA 1.160 62.413 61.300 -0.079 0.000 1.374 87 I CB -0.299 37.602 38.000 -0.164 0.000 1.057 87 I HN 0.206 nan 8.210 nan 0.000 0.413 88 R N 0.637 121.109 120.500 -0.048 0.000 2.127 88 R HA -0.172 4.168 4.340 0.000 0.000 0.238 88 R C 1.789 178.076 176.300 -0.022 0.000 1.134 88 R CA 1.319 57.400 56.100 -0.032 0.000 0.975 88 R CB 0.104 30.387 30.300 -0.028 0.000 0.865 88 R HN 0.269 nan 8.270 nan 0.000 0.447 89 E N -0.446 119.741 120.200 -0.022 0.000 2.452 89 E HA 0.145 4.495 4.350 0.000 0.000 0.197 89 E C -0.002 176.591 176.600 -0.012 0.000 1.022 89 E CA 0.343 56.733 56.400 -0.017 0.000 0.890 89 E CB 0.701 30.390 29.700 -0.019 0.000 0.918 89 E HN 0.317 nan 8.360 nan 0.000 0.496 90 A N 1.125 123.940 122.820 -0.010 0.000 2.304 90 A HA 0.191 4.511 4.320 0.000 0.000 0.271 90 A C 0.656 178.250 177.584 0.016 0.000 1.091 90 A CA -0.315 51.721 52.037 -0.001 0.000 0.812 90 A CB 0.574 19.573 19.000 -0.002 0.000 1.056 90 A HN -0.107 nan 8.150 nan 0.000 0.489 91 D N -0.132 120.279 120.400 0.020 0.000 2.277 91 D HA 0.167 4.807 4.640 0.000 0.000 0.209 91 D C -0.003 176.331 176.300 0.056 0.000 0.970 91 D CA 1.256 55.276 54.000 0.034 0.000 0.874 91 D CB 0.337 41.151 40.800 0.023 0.000 0.982 91 D HN 0.467 nan 8.370 nan 0.000 0.504 92 I N 1.271 121.872 120.570 0.052 0.000 2.619 92 I HA 0.285 4.455 4.170 0.000 0.000 0.292 92 I C -1.056 175.117 176.117 0.092 0.000 1.100 92 I CA -0.681 60.661 61.300 0.069 0.000 1.043 92 I CB 3.360 41.379 38.000 0.032 0.000 1.239 92 I HN -0.189 nan 8.210 nan 0.000 0.420 93 L N 7.236 128.564 121.223 0.174 0.000 2.356 93 L HA 0.735 5.075 4.340 0.000 0.000 0.277 93 L C -1.543 175.478 176.870 0.250 0.000 0.996 93 L CA -0.578 54.413 54.840 0.251 0.000 0.822 93 L CB 1.759 44.029 42.059 0.352 0.000 1.256 93 L HN 0.334 nan 8.230 nan 0.000 0.413 94 V N 3.768 123.776 119.914 0.157 0.000 2.604 94 V HA 0.578 4.698 4.120 0.000 0.000 0.305 94 V C -0.845 175.286 176.094 0.060 0.000 1.043 94 V CA -0.475 61.838 62.300 0.023 0.000 0.888 94 V CB 1.937 33.723 31.823 -0.063 0.000 0.995 94 V HN 0.881 nan 8.190 nan 0.000 0.429 95 E N 2.814 122.972 120.200 -0.069 0.000 2.331 95 E HA 0.531 4.881 4.350 0.000 0.000 0.275 95 E C -0.753 175.678 176.600 -0.282 0.000 0.895 95 E CA -0.856 55.421 56.400 -0.206 0.000 0.753 95 E CB 1.644 31.269 29.700 -0.125 0.000 1.216 95 E HN 0.512 nan 8.360 nan 0.000 0.434 96 N N 2.735 121.195 118.700 -0.401 0.000 2.517 96 N HA 0.179 4.919 4.740 0.000 0.000 0.285 96 N C -1.270 174.128 175.510 -0.187 0.000 1.528 96 N CA -0.504 52.398 53.050 -0.247 0.000 0.892 96 N CB -0.409 37.965 38.487 -0.189 0.000 1.356 96 N HN 0.394 nan 8.380 nan 0.000 0.495 97 F N 1.722 121.634 119.950 -0.063 0.000 2.399 97 F HA 0.181 4.708 4.527 0.000 0.000 0.313 97 F C 1.983 177.729 175.800 -0.089 0.000 1.202 97 F CA -1.071 56.860 58.000 -0.115 0.000 1.192 97 F CB 0.519 39.389 39.000 -0.217 0.000 1.256 97 F HN 0.129 nan 8.300 nan 0.000 0.558 98 H N 1.088 120.288 119.070 0.218 0.000 2.929 98 H HA 0.089 4.645 4.556 0.000 0.000 0.358 98 H C -2.557 172.825 175.328 0.090 0.000 1.111 98 H CA -1.838 54.271 56.048 0.101 0.000 1.409 98 H CB -0.208 29.596 29.762 0.071 0.000 1.373 98 H HN 0.160 nan 8.280 nan 0.000 0.610 99 P HA -0.024 nan 4.420 nan 0.000 0.266 99 P C 1.084 178.518 177.300 0.222 0.000 1.195 99 P CA 1.383 64.597 63.100 0.190 0.000 0.768 99 P CB 0.770 32.562 31.700 0.154 0.000 0.838 100 G N 2.536 111.344 108.800 0.013 0.000 2.454 100 G HA2 -0.395 3.565 3.960 0.000 0.000 0.225 100 G HA3 -0.395 3.565 3.960 0.000 0.000 0.225 100 G C 1.272 175.882 174.900 -0.484 0.000 1.138 100 G CA 0.907 45.827 45.100 -0.300 0.000 0.667 100 G HN 0.682 nan 8.290 nan 0.000 0.512 101 A N 0.532 123.194 122.820 -0.263 0.000 1.870 101 A HA 0.016 4.336 4.320 0.000 0.000 0.219 101 A C 2.406 179.799 177.584 -0.318 0.000 1.224 101 A CA 2.889 54.666 52.037 -0.434 0.000 0.650 101 A CB -0.592 17.888 19.000 -0.867 0.000 0.836 101 A HN 1.386 nan 8.150 nan 0.000 0.454 102 I N -0.655 119.822 120.570 -0.155 0.000 2.394 102 I HA -0.204 3.966 4.170 0.000 0.000 0.251 102 I C 1.708 177.785 176.117 -0.067 0.000 1.136 102 I CA 1.831 63.089 61.300 -0.069 0.000 1.425 102 I CB -0.236 37.821 38.000 0.095 0.000 1.079 102 I HN 0.290 nan 8.210 nan 0.000 0.425 103 D N 0.210 120.535 120.400 -0.126 0.000 2.092 103 D HA -0.232 4.408 4.640 0.000 0.000 0.193 103 D C 2.023 178.292 176.300 -0.051 0.000 0.994 103 D CA 1.519 55.448 54.000 -0.119 0.000 0.828 103 D CB -0.516 40.153 40.800 -0.218 0.000 0.963 103 D HN 0.435 nan 8.370 nan 0.000 0.450 104 H N -0.554 118.504 119.070 -0.019 0.000 2.543 104 H HA 0.040 4.596 4.556 0.000 0.000 0.286 104 H C 1.828 177.124 175.328 -0.053 0.000 1.037 104 H CA 0.439 56.467 56.048 -0.034 0.000 1.250 104 H CB -0.412 29.340 29.762 -0.017 0.000 1.373 104 H HN 0.273 nan 8.280 nan 0.000 0.580 105 M N -0.826 118.795 119.600 0.035 0.000 2.595 105 M HA 0.105 4.585 4.480 0.000 0.000 0.248 105 M C 1.277 177.551 176.300 -0.044 0.000 1.119 105 M CA 0.751 56.068 55.300 0.028 0.000 1.079 105 M CB 0.615 33.256 32.600 0.068 0.000 1.472 105 M HN 0.429 nan 8.290 nan 0.000 0.501 106 G N 0.412 109.146 108.800 -0.111 0.000 2.141 106 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 106 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 106 G C -0.033 174.577 174.900 -0.484 0.000 0.982 106 G CA -0.476 44.438 45.100 -0.310 0.000 0.662 106 G HN 0.476 nan 8.290 nan 0.000 0.527 107 F N 2.660 122.622 119.950 0.020 0.000 2.434 107 F HA 0.421 4.948 4.527 -0.000 0.000 0.316 107 F C 1.234 176.984 175.800 -0.083 0.000 1.222 107 F CA -0.030 57.963 58.000 -0.011 0.000 1.207 107 F CB 0.773 39.746 39.000 -0.044 0.000 1.466 107 F HN 0.200 nan 8.300 nan 0.000 0.545 108 T N -3.168 111.433 114.554 0.078 0.000 2.899 108 T HA -0.023 4.327 4.350 0.000 0.000 0.284 108 T C 1.252 176.014 174.700 0.105 0.000 1.004 108 T CA -0.702 61.442 62.100 0.074 0.000 1.043 108 T CB 1.157 70.068 68.868 0.072 0.000 1.013 108 T HN 0.661 nan 8.240 nan 0.000 0.518 109 W N 1.565 122.809 121.300 -0.094 0.000 2.290 109 W HA -0.299 4.362 4.660 0.000 0.000 0.323 109 W C 1.530 178.046 176.519 -0.005 0.000 1.260 109 W CA 1.872 59.175 57.345 -0.070 0.000 1.266 109 W CB -0.097 29.414 29.460 0.085 0.000 1.149 109 W HN 0.838 nan 8.180 nan 0.000 0.482 110 E N -1.221 118.931 120.200 -0.080 0.000 2.160 110 E HA -0.277 4.073 4.350 0.000 0.000 0.195 110 E C 2.018 178.532 176.600 -0.144 0.000 0.991 110 E CA 1.812 58.069 56.400 -0.238 0.000 0.810 110 E CB -0.878 28.775 29.700 -0.077 0.000 0.742 110 E HN 0.508 nan 8.360 nan 0.000 0.466 111 H N -0.474 118.513 119.070 -0.139 0.000 2.403 111 H HA 0.041 4.597 4.556 0.000 0.000 0.298 111 H C 2.029 177.332 175.328 -0.042 0.000 1.059 111 H CA 0.754 56.749 56.048 -0.088 0.000 1.363 111 H CB 0.150 29.856 29.762 -0.093 0.000 1.410 111 H HN 0.110 nan 8.280 nan 0.000 0.528 112 I N 1.169 121.697 120.570 -0.069 0.000 2.151 112 I HA -0.355 3.815 4.170 0.000 0.000 0.243 112 I C 2.602 178.590 176.117 -0.215 0.000 1.080 112 I CA 1.488 62.722 61.300 -0.110 0.000 1.339 112 I CB -0.306 37.687 38.000 -0.012 0.000 1.039 112 I HN 0.402 nan 8.210 nan 0.000 0.409 113 Q N 0.111 119.652 119.800 -0.431 0.000 2.135 113 Q HA -0.254 4.087 4.340 0.000 0.000 0.204 113 Q C 2.176 178.041 176.000 -0.224 0.000 0.981 113 Q CA 1.579 57.122 55.803 -0.434 0.000 0.856 113 Q CB -0.091 28.250 28.738 -0.662 0.000 0.902 113 Q HN 0.548 nan 8.270 nan 0.000 0.425 114 E N 0.292 120.386 120.200 -0.176 0.000 2.047 114 E HA -0.168 4.183 4.350 0.000 0.000 0.191 114 E C 2.000 178.549 176.600 -0.086 0.000 0.987 114 E CA 0.868 57.213 56.400 -0.092 0.000 0.799 114 E CB -0.024 29.668 29.700 -0.014 0.000 0.752 114 E HN 0.344 nan 8.360 nan 0.000 0.449 115 I N 0.709 121.200 120.570 -0.131 0.000 2.127 115 I HA -0.210 3.960 4.170 0.000 0.000 0.241 115 I C 1.156 177.232 176.117 -0.068 0.000 1.075 115 I CA 0.801 62.038 61.300 -0.105 0.000 1.334 115 I CB -0.057 37.856 38.000 -0.146 0.000 1.040 115 I HN 0.025 nan 8.210 nan 0.000 0.405 116 N N 0.229 118.888 118.700 -0.069 0.000 2.607 116 N HA 0.182 4.922 4.740 0.000 0.000 0.271 116 N C -2.185 173.310 175.510 -0.024 0.000 1.142 116 N CA -1.801 51.230 53.050 -0.032 0.000 0.810 116 N CB 1.330 39.811 38.487 -0.010 0.000 1.306 116 N HN -0.158 nan 8.380 nan 0.000 0.536 117 P HA 0.008 nan 4.420 nan 0.000 0.234 117 P C 0.617 177.935 177.300 0.031 0.000 1.167 117 P CA 0.688 63.775 63.100 -0.022 0.000 0.763 117 P CB 0.483 32.164 31.700 -0.031 0.000 0.835 118 R N -1.094 119.428 120.500 0.037 0.000 2.290 118 R HA 0.199 4.540 4.340 0.000 0.000 0.197 118 R C 0.868 177.221 176.300 0.087 0.000 0.913 118 R CA -0.457 55.673 56.100 0.051 0.000 1.040 118 R CB -0.159 30.158 30.300 0.028 0.000 0.992 118 R HN 0.202 nan 8.270 nan 0.000 0.500 119 L N 1.809 123.101 121.223 0.115 0.000 2.416 119 L HA 0.212 4.552 4.340 0.000 0.000 0.272 119 L C -0.393 176.623 176.870 0.244 0.000 1.161 119 L CA 0.182 55.116 54.840 0.157 0.000 0.845 119 L CB 0.625 42.778 42.059 0.156 0.000 1.119 119 L HN -0.050 nan 8.230 nan 0.000 0.464 120 I N 5.610 126.291 120.570 0.185 0.000 2.315 120 I HA 0.184 4.354 4.170 0.000 0.000 0.291 120 I C -0.740 175.492 176.117 0.192 0.000 1.006 120 I CA -0.200 61.197 61.300 0.160 0.000 1.265 120 I CB 0.895 38.945 38.000 0.083 0.000 1.387 120 I HN 0.454 nan 8.210 nan 0.000 0.475 121 F N 6.339 126.254 119.950 -0.058 0.000 2.385 121 F HA 0.710 5.237 4.527 0.000 0.000 0.360 121 F C 0.354 176.056 175.800 -0.164 0.000 1.122 121 F CA -1.124 56.824 58.000 -0.086 0.000 1.090 121 F CB 1.059 40.003 39.000 -0.094 0.000 1.150 121 F HN 0.357 nan 8.300 nan 0.000 0.472 122 G N 3.323 111.803 108.800 -0.533 0.000 2.372 122 G HA2 0.485 4.445 3.960 0.000 0.000 0.323 122 G HA3 0.485 4.445 3.960 0.000 0.000 0.323 122 G C -1.446 173.001 174.900 -0.755 0.000 1.152 122 G CA -0.645 44.137 45.100 -0.529 0.000 0.906 122 G HN 0.733 nan 8.290 nan 0.000 0.460 123 S N 1.846 117.151 115.700 -0.658 0.000 2.594 123 S HA 0.645 5.115 4.470 0.000 0.000 0.296 123 S C -0.543 173.885 174.600 -0.285 0.000 1.124 123 S CA -0.678 57.209 58.200 -0.522 0.000 1.011 123 S CB 0.774 63.617 63.200 -0.594 0.000 1.016 123 S HN 0.449 nan 8.310 nan 0.000 0.485 124 I N 4.596 125.038 120.570 -0.214 0.000 2.412 124 I HA 0.575 4.745 4.170 0.000 0.000 0.296 124 I C -0.121 175.925 176.117 -0.119 0.000 0.987 124 I CA -0.693 60.513 61.300 -0.157 0.000 1.180 124 I CB 1.498 39.410 38.000 -0.147 0.000 1.340 124 I HN 0.446 nan 8.210 nan 0.000 0.455 125 K N 2.975 123.314 120.400 -0.101 0.000 2.466 125 K HA 0.411 4.731 4.320 0.000 0.000 0.260 125 K C 0.640 177.170 176.600 -0.116 0.000 1.011 125 K CA -0.669 55.581 56.287 -0.061 0.000 0.871 125 K CB 1.583 34.083 32.500 -0.000 0.000 1.404 125 K HN 0.665 nan 8.250 nan 0.000 0.450 126 G N 0.232 108.970 108.800 -0.104 0.000 2.402 126 G HA2 -0.035 3.925 3.960 0.000 0.000 0.216 126 G HA3 -0.035 3.925 3.960 0.000 0.000 0.216 126 G C 0.011 174.499 174.900 -0.686 0.000 1.162 126 G CA 1.042 45.932 45.100 -0.351 0.000 0.777 126 G HN 0.306 nan 8.290 nan 0.000 0.539 127 F N -0.564 119.396 119.950 0.017 0.000 2.613 127 F HA 0.404 4.931 4.527 0.000 0.000 0.314 127 F C -0.631 175.182 175.800 0.020 0.000 1.075 127 F CA -1.346 56.678 58.000 0.040 0.000 0.945 127 F CB 1.469 40.530 39.000 0.102 0.000 1.310 127 F HN -0.214 nan 8.300 nan 0.000 0.467 128 D N 0.658 121.181 120.400 0.205 0.000 2.361 128 D HA 0.025 4.666 4.640 0.000 0.000 0.239 128 D C 1.162 177.522 176.300 0.101 0.000 1.200 128 D CA 0.114 54.176 54.000 0.104 0.000 0.915 128 D CB 0.681 41.525 40.800 0.073 0.000 1.170 128 D HN 0.721 nan 8.370 nan 0.000 0.444 129 E N 0.116 120.353 120.200 0.061 0.000 2.114 129 E HA -0.229 4.121 4.350 0.000 0.000 0.199 129 E C 1.514 178.139 176.600 0.041 0.000 1.008 129 E CA 1.545 57.976 56.400 0.052 0.000 0.810 129 E CB 0.077 29.801 29.700 0.040 0.000 0.739 129 E HN 0.553 nan 8.360 nan 0.000 0.456 130 C N 0.342 119.662 119.300 0.033 0.000 2.456 130 C HA 0.104 4.564 4.460 0.000 0.000 0.279 130 C C 1.675 176.660 174.990 -0.009 0.000 1.427 130 C CA -0.381 58.645 59.018 0.012 0.000 1.778 130 C CB -0.985 26.762 27.740 0.011 0.000 1.842 130 C HN 0.222 nan 8.230 nan 0.000 0.531 131 S N 2.102 117.809 115.700 0.012 0.000 2.562 131 S HA 0.143 4.613 4.470 0.000 0.000 0.281 131 S C -0.745 173.764 174.600 -0.152 0.000 1.333 131 S CA -0.794 57.381 58.200 -0.041 0.000 1.052 131 S CB 0.808 64.056 63.200 0.080 0.000 0.884 131 S HN 0.314 nan 8.310 nan 0.000 0.506 132 P HA -0.082 nan 4.420 nan 0.000 0.225 132 P C 0.116 177.160 177.300 -0.428 0.000 1.148 132 P CA 1.332 64.184 63.100 -0.412 0.000 0.779 132 P CB -0.151 31.183 31.700 -0.612 0.000 0.780 133 Y N -1.416 118.697 120.300 -0.311 0.000 2.532 133 Y HA 0.131 4.681 4.550 0.000 0.000 0.283 133 Y C 2.256 177.968 175.900 -0.315 0.000 1.181 133 Y CA -0.634 57.135 58.100 -0.551 0.000 1.256 133 Y CB -0.110 37.504 38.460 -1.410 0.000 1.112 133 Y HN -0.236 nan 8.280 nan 0.000 0.521 134 V N 1.309 121.231 119.914 0.012 0.000 2.453 134 V HA -0.319 3.801 4.120 0.000 0.000 0.252 134 V C 1.253 177.431 176.094 0.140 0.000 1.068 134 V CA 2.298 64.669 62.300 0.118 0.000 1.070 134 V CB -0.098 31.769 31.823 0.072 0.000 0.664 134 V HN 0.556 nan 8.190 nan 0.000 0.461 135 N N -0.546 118.211 118.700 0.096 0.000 2.236 135 N HA 0.141 4.881 4.740 0.000 0.000 0.196 135 N C 0.178 175.747 175.510 0.097 0.000 1.114 135 N CA 0.114 53.221 53.050 0.096 0.000 0.859 135 N CB 0.686 39.212 38.487 0.064 0.000 0.982 135 N HN 0.354 nan 8.380 nan 0.000 0.493 136 V N 2.117 122.100 119.914 0.114 0.000 2.585 136 V HA -0.007 4.114 4.120 0.000 0.000 0.296 136 V C 0.799 177.007 176.094 0.189 0.000 1.035 136 V CA -0.075 62.296 62.300 0.119 0.000 1.084 136 V CB 0.499 32.344 31.823 0.037 0.000 0.953 136 V HN 0.022 nan 8.190 nan 0.000 0.483 137 K N 3.231 123.700 120.400 0.114 0.000 2.270 137 K HA 0.661 4.981 4.320 0.000 0.000 0.276 137 K C -0.159 176.471 176.600 0.049 0.000 1.023 137 K CA -0.101 56.220 56.287 0.056 0.000 0.955 137 K CB 1.155 33.669 32.500 0.024 0.000 0.975 137 K HN 0.840 nan 8.250 nan 0.000 0.471 138 A N 2.945 125.713 122.820 -0.087 0.000 2.393 138 A HA 0.572 4.892 4.320 0.000 0.000 0.306 138 A C -1.694 175.722 177.584 -0.280 0.000 1.050 138 A CA -0.636 51.353 52.037 -0.081 0.000 0.724 138 A CB 0.608 19.539 19.000 -0.115 0.000 1.248 138 A HN 0.607 nan 8.150 nan 0.000 0.424 139 Y N -0.008 120.307 120.300 0.024 0.000 2.602 139 Y HA 0.437 4.987 4.550 0.000 0.000 0.330 139 Y C 1.590 177.490 175.900 -0.001 0.000 1.114 139 Y CA -0.020 58.094 58.100 0.023 0.000 1.182 139 Y CB 1.378 39.862 38.460 0.040 0.000 1.305 139 Y HN 0.961 nan 8.280 nan 0.000 0.502 140 E N 1.053 121.363 120.200 0.183 0.000 2.170 140 E HA -0.354 3.996 4.350 0.000 0.000 0.229 140 E C 1.121 177.754 176.600 0.055 0.000 1.074 140 E CA 2.751 59.206 56.400 0.091 0.000 0.930 140 E CB -0.242 29.521 29.700 0.103 0.000 0.806 140 E HN 0.708 nan 8.360 nan 0.000 0.478 141 N N -0.779 117.964 118.700 0.073 0.000 2.409 141 N HA -0.045 4.695 4.740 0.000 0.000 0.179 141 N C 1.727 177.263 175.510 0.044 0.000 1.032 141 N CA 1.001 54.078 53.050 0.044 0.000 0.898 141 N CB -0.031 38.478 38.487 0.037 0.000 0.971 141 N HN 0.120 nan 8.380 nan 0.000 0.441 142 V N 1.312 121.266 119.914 0.067 0.000 2.295 142 V HA -0.182 3.938 4.120 0.000 0.000 0.246 142 V C 2.412 178.521 176.094 0.026 0.000 1.049 142 V CA 1.844 64.184 62.300 0.066 0.000 1.024 142 V CB -0.971 30.917 31.823 0.110 0.000 0.648 142 V HN 0.269 nan 8.190 nan 0.000 0.447 143 A N -0.901 121.890 122.820 -0.048 0.000 1.933 143 A HA -0.272 4.048 4.320 0.000 0.000 0.218 143 A C 2.192 179.745 177.584 -0.052 0.000 1.175 143 A CA 1.831 53.792 52.037 -0.126 0.000 0.628 143 A CB -0.467 18.425 19.000 -0.181 0.000 0.814 143 A HN 0.631 nan 8.150 nan 0.000 0.444 144 Q N -0.729 119.059 119.800 -0.019 0.000 2.124 144 Q HA -0.119 4.222 4.340 0.000 0.000 0.202 144 Q C 2.454 178.463 176.000 0.014 0.000 0.977 144 Q CA 1.307 57.107 55.803 -0.004 0.000 0.850 144 Q CB -0.363 28.377 28.738 0.002 0.000 0.901 144 Q HN 0.700 nan 8.270 nan 0.000 0.429 145 A N 1.098 123.932 122.820 0.025 0.000 1.877 145 A HA -0.086 4.234 4.320 0.000 0.000 0.216 145 A C 2.243 179.860 177.584 0.056 0.000 1.186 145 A CA 1.618 53.678 52.037 0.037 0.000 0.620 145 A CB -0.658 18.362 19.000 0.033 0.000 0.822 145 A HN 0.385 nan 8.150 nan 0.000 0.443 146 A N -1.080 121.788 122.820 0.078 0.000 2.119 146 A HA 0.297 4.618 4.320 0.000 0.000 0.216 146 A C 2.041 179.698 177.584 0.121 0.000 1.152 146 A CA 1.435 53.561 52.037 0.149 0.000 0.708 146 A CB -0.687 18.508 19.000 0.324 0.000 0.805 146 A HN 0.737 nan 8.150 nan 0.000 0.460 147 G N -2.374 106.457 108.800 0.052 0.000 3.088 147 G HA2 0.388 4.348 3.960 0.000 0.000 0.217 147 G HA3 0.388 4.348 3.960 0.000 0.000 0.217 147 G C 1.044 175.961 174.900 0.030 0.000 1.159 147 G CA 0.507 45.623 45.100 0.027 0.000 0.760 147 G HN 1.519 nan 8.290 nan 0.000 0.550 148 G N -0.694 108.131 108.800 0.041 0.000 2.213 148 G HA2 -0.059 3.901 3.960 0.000 0.000 0.226 148 G HA3 -0.059 3.901 3.960 0.000 0.000 0.226 148 G C 1.402 176.326 174.900 0.040 0.000 0.992 148 G CA 0.946 46.073 45.100 0.045 0.000 0.632 148 G HN 1.056 nan 8.290 nan 0.000 0.511 149 A N 0.663 123.499 122.820 0.026 0.000 1.898 149 A HA 0.483 4.803 4.320 0.000 0.000 0.216 149 A C 2.791 180.389 177.584 0.023 0.000 1.181 149 A CA 2.740 54.789 52.037 0.020 0.000 0.620 149 A CB -0.831 18.172 19.000 0.005 0.000 0.819 149 A HN 1.726 nan 8.150 nan 0.000 0.442 150 A N -0.823 122.012 122.820 0.025 0.000 1.930 150 A HA -0.049 4.271 4.320 0.000 0.000 0.217 150 A C 2.434 180.041 177.584 0.038 0.000 1.175 150 A CA 1.955 54.007 52.037 0.025 0.000 0.627 150 A CB -0.909 18.106 19.000 0.025 0.000 0.815 150 A HN 0.593 nan 8.150 nan 0.000 0.443 151 S N -0.115 115.614 115.700 0.049 0.000 2.383 151 S HA -0.163 4.307 4.470 0.000 0.000 0.229 151 S C 1.811 176.460 174.600 0.080 0.000 1.030 151 S CA 2.419 60.658 58.200 0.064 0.000 1.002 151 S CB -0.490 62.751 63.200 0.068 0.000 0.829 151 S HN 0.794 nan 8.310 nan 0.000 0.467 152 T N -1.988 112.612 114.554 0.077 0.000 3.054 152 T HA 0.314 4.664 4.350 0.000 0.000 0.255 152 T C 0.316 175.055 174.700 0.065 0.000 1.035 152 T CA -0.273 61.889 62.100 0.102 0.000 0.941 152 T CB 0.342 69.279 68.868 0.114 0.000 1.026 152 T HN 0.163 nan 8.240 nan 0.000 0.533 153 T N 1.786 116.358 114.554 0.029 0.000 2.797 153 T HA 0.690 5.040 4.350 0.000 0.000 0.279 153 T C 0.435 175.119 174.700 -0.027 0.000 0.991 153 T CA 0.236 62.325 62.100 -0.017 0.000 0.979 153 T CB 1.260 70.117 68.868 -0.019 0.000 0.943 153 T HN 0.772 nan 8.240 nan 0.000 0.444 154 G N 2.222 110.967 108.800 -0.092 0.000 2.352 154 G HA2 0.060 4.020 3.960 0.000 0.000 0.324 154 G HA3 0.060 4.020 3.960 0.000 0.000 0.324 154 G C -1.482 173.291 174.900 -0.212 0.000 1.249 154 G CA -1.032 44.019 45.100 -0.082 0.000 1.053 154 G HN 0.543 nan 8.290 nan 0.000 0.492 155 F N 0.543 120.384 119.950 -0.182 0.000 2.432 155 F HA 0.536 5.063 4.527 0.000 0.000 0.329 155 F C 1.587 177.237 175.800 -0.249 0.000 1.076 155 F CA 0.287 58.050 58.000 -0.396 0.000 1.018 155 F CB 1.233 39.821 39.000 -0.686 0.000 1.201 155 F HN 0.752 nan 8.300 nan 0.000 0.489 156 W N -0.007 121.441 121.300 0.247 0.000 2.374 156 W HA -0.105 4.555 4.660 0.000 0.000 0.288 156 W C 0.989 177.586 176.519 0.130 0.000 1.218 156 W CA 1.078 58.518 57.345 0.157 0.000 1.245 156 W CB -0.861 28.676 29.460 0.128 0.000 1.126 156 W HN 0.405 nan 8.180 nan 0.000 0.545 157 D N -0.213 120.123 120.400 -0.106 0.000 2.427 157 D HA 0.319 4.959 4.640 0.000 0.000 0.224 157 D C 0.699 176.974 176.300 -0.042 0.000 1.157 157 D CA 0.107 54.111 54.000 0.007 0.000 0.828 157 D CB -0.250 40.558 40.800 0.013 0.000 0.974 157 D HN 0.176 nan 8.370 nan 0.000 0.498 158 G N 0.258 109.044 108.800 -0.023 0.000 3.015 158 G HA2 0.613 4.573 3.960 0.000 0.000 0.281 158 G HA3 0.613 4.573 3.960 0.000 0.000 0.281 158 G C -2.874 172.040 174.900 0.024 0.000 1.386 158 G CA -1.420 43.673 45.100 -0.012 0.000 0.959 158 G HN -0.044 nan 8.290 nan 0.000 0.522 159 P HA 0.345 nan 4.420 nan 0.000 0.274 159 P C -2.719 174.602 177.300 0.034 0.000 1.256 159 P CA -1.218 61.898 63.100 0.027 0.000 0.795 159 P CB 0.248 31.958 31.700 0.016 0.000 1.038 160 P HA 0.074 nan 4.420 nan 0.000 0.264 160 P C -0.571 176.741 177.300 0.022 0.000 1.179 160 P CA 0.463 63.583 63.100 0.035 0.000 0.763 160 P CB 0.138 31.860 31.700 0.036 0.000 0.806 161 L N 4.118 125.350 121.223 0.015 0.000 2.408 161 L HA 0.468 4.808 4.340 0.000 0.000 0.268 161 L C -0.637 176.233 176.870 -0.000 0.000 0.986 161 L CA -0.982 53.861 54.840 0.004 0.000 0.820 161 L CB 2.137 44.194 42.059 -0.003 0.000 1.303 161 L HN 0.227 nan 8.230 nan 0.000 0.411 162 V N 1.360 121.273 119.914 -0.002 0.000 2.834 162 V HA 0.656 4.776 4.120 0.000 0.000 0.301 162 V C 0.267 176.354 176.094 -0.013 0.000 1.066 162 V CA -0.259 62.039 62.300 -0.004 0.000 1.052 162 V CB 1.387 33.210 31.823 0.001 0.000 1.021 162 V HN 0.908 nan 8.190 nan 0.000 0.480 163 S N 2.808 118.500 115.700 -0.014 0.000 2.562 163 S HA 0.620 5.090 4.470 0.000 0.000 0.275 163 S C 1.298 175.888 174.600 -0.017 0.000 1.281 163 S CA -0.086 58.101 58.200 -0.021 0.000 1.045 163 S CB 1.241 64.428 63.200 -0.022 0.000 0.962 163 S HN 1.593 nan 8.310 nan 0.000 0.503 164 A N 4.366 127.172 122.820 -0.023 0.000 1.978 164 A HA 0.263 4.583 4.320 0.000 0.000 0.220 164 A C 1.327 178.903 177.584 -0.013 0.000 1.170 164 A CA 1.301 53.327 52.037 -0.020 0.000 0.636 164 A CB -1.234 17.752 19.000 -0.023 0.000 0.810 164 A HN 1.270 nan 8.150 nan 0.000 0.448 165 A N -0.375 122.437 122.820 -0.012 0.000 2.462 165 A HA 0.503 4.823 4.320 0.000 0.000 0.243 165 A C 0.776 178.362 177.584 0.004 0.000 1.076 165 A CA 0.225 52.260 52.037 -0.004 0.000 0.773 165 A CB -0.090 18.905 19.000 -0.008 0.000 1.010 165 A HN 1.367 nan 8.150 nan 0.000 0.493 166 A N 3.019 125.847 122.820 0.014 0.000 3.026 166 A HA 0.402 4.722 4.320 0.000 0.000 0.272 166 A C 1.046 178.639 177.584 0.016 0.000 1.782 166 A CA -0.289 51.762 52.037 0.023 0.000 1.451 166 A CB -0.962 18.061 19.000 0.039 0.000 1.081 166 A HN 0.844 nan 8.150 nan 0.000 0.611 167 L N 0.615 121.841 121.223 0.005 0.000 2.131 167 L HA -0.122 4.218 4.340 0.000 0.000 0.210 167 L C 2.562 179.418 176.870 -0.024 0.000 1.092 167 L CA 1.504 56.341 54.840 -0.005 0.000 0.759 167 L CB -0.362 41.690 42.059 -0.012 0.000 0.903 167 L HN 0.624 nan 8.230 nan 0.000 0.435 168 G N -1.119 107.667 108.800 -0.024 0.000 2.492 168 G HA2 -0.102 3.858 3.960 0.000 0.000 0.214 168 G HA3 -0.102 3.858 3.960 0.000 0.000 0.214 168 G C 0.969 175.845 174.900 -0.040 0.000 1.147 168 G CA 0.281 45.351 45.100 -0.049 0.000 0.809 168 G HN 0.231 nan 8.290 nan 0.000 0.533 169 D N 0.339 120.737 120.400 -0.003 0.000 2.634 169 D HA 0.085 4.726 4.640 0.000 0.000 0.262 169 D C 2.719 179.019 176.300 -0.000 0.000 1.354 169 D CA 0.703 54.706 54.000 0.004 0.000 1.028 169 D CB -0.495 40.337 40.800 0.053 0.000 1.061 169 D HN 0.053 nan 8.370 nan 0.000 0.387 170 S N 0.826 116.537 115.700 0.018 0.000 2.382 170 S HA -0.178 4.292 4.470 0.000 0.000 0.228 170 S C 1.662 176.274 174.600 0.021 0.000 1.027 170 S CA 1.254 59.461 58.200 0.010 0.000 0.991 170 S CB -0.348 62.866 63.200 0.023 0.000 0.823 170 S HN 0.229 nan 8.310 nan 0.000 0.469 171 N N 1.232 119.956 118.700 0.039 0.000 2.069 171 N HA -0.118 4.622 4.740 0.000 0.000 0.191 171 N C 1.554 177.158 175.510 0.155 0.000 1.031 171 N CA 2.245 55.353 53.050 0.098 0.000 0.852 171 N CB -0.688 37.846 38.487 0.077 0.000 1.018 171 N HN 0.280 nan 8.380 nan 0.000 0.423 172 T N -1.111 113.464 114.554 0.036 0.000 2.746 172 T HA -0.050 4.300 4.350 0.000 0.000 0.267 172 T C 1.798 176.506 174.700 0.013 0.000 1.039 172 T CA 1.401 63.497 62.100 -0.006 0.000 1.142 172 T CB -1.058 67.762 68.868 -0.080 0.000 0.866 172 T HN 0.482 nan 8.240 nan 0.000 0.444 173 G N 1.740 110.532 108.800 -0.015 0.000 2.440 173 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 173 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 173 G C 1.527 176.410 174.900 -0.027 0.000 1.154 173 G CA 0.770 45.843 45.100 -0.045 0.000 0.767 173 G HN 0.286 nan 8.290 nan 0.000 0.552 174 M N 0.390 119.992 119.600 0.003 0.000 2.117 174 M HA -0.010 4.470 4.480 0.000 0.000 0.262 174 M C 2.161 178.443 176.300 -0.031 0.000 1.065 174 M CA 0.961 56.249 55.300 -0.019 0.000 1.114 174 M CB -1.512 31.073 32.600 -0.025 0.000 1.361 174 M HN 0.353 nan 8.290 nan 0.000 0.408 175 H N -0.667 118.380 119.070 -0.038 0.000 2.387 175 H HA -0.102 4.454 4.556 0.000 0.000 0.299 175 H C 2.179 177.477 175.328 -0.050 0.000 1.090 175 H CA 1.426 57.451 56.048 -0.038 0.000 1.332 175 H CB -0.158 29.577 29.762 -0.044 0.000 1.386 175 H HN 0.222 nan 8.280 nan 0.000 0.516 176 L N 0.978 122.226 121.223 0.041 0.000 2.056 176 L HA -0.137 4.203 4.340 0.000 0.000 0.207 176 L C 2.423 179.272 176.870 -0.035 0.000 1.078 176 L CA 0.951 55.773 54.840 -0.030 0.000 0.749 176 L CB -0.609 41.403 42.059 -0.079 0.000 0.901 176 L HN 0.092 nan 8.230 nan 0.000 0.433 177 L N -0.225 120.979 121.223 -0.031 0.000 2.013 177 L HA -0.259 4.081 4.340 0.000 0.000 0.212 177 L C 2.360 179.241 176.870 0.018 0.000 1.073 177 L CA 2.056 56.887 54.840 -0.015 0.000 0.753 177 L CB -0.639 41.406 42.059 -0.023 0.000 0.890 177 L HN 0.316 nan 8.230 nan 0.000 0.432 178 I N -0.399 120.174 120.570 0.006 0.000 2.118 178 I HA -0.308 3.862 4.170 0.000 0.000 0.241 178 I C 2.515 178.636 176.117 0.006 0.000 1.070 178 I CA 1.672 62.975 61.300 0.006 0.000 1.327 178 I CB -1.180 36.798 38.000 -0.037 0.000 1.034 178 I HN 0.461 nan 8.210 nan 0.000 0.405 179 G N 0.778 109.576 108.800 -0.005 0.000 2.440 179 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 179 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 179 G C 1.685 176.579 174.900 -0.010 0.000 1.154 179 G CA 0.666 45.758 45.100 -0.014 0.000 0.767 179 G HN 0.297 nan 8.290 nan 0.000 0.552 180 L N -0.133 121.083 121.223 -0.012 0.000 2.046 180 L HA -0.010 4.330 4.340 0.000 0.000 0.208 180 L C 2.912 179.799 176.870 0.028 0.000 1.077 180 L CA 0.547 55.386 54.840 -0.002 0.000 0.747 180 L CB -0.433 41.619 42.059 -0.012 0.000 0.896 180 L HN 0.194 nan 8.230 nan 0.000 0.432 181 L N -0.351 120.898 121.223 0.043 0.000 2.027 181 L HA -0.154 4.186 4.340 0.000 0.000 0.206 181 L C 2.935 179.830 176.870 0.041 0.000 1.074 181 L CA 1.111 55.985 54.840 0.056 0.000 0.745 181 L CB -0.817 41.292 42.059 0.084 0.000 0.898 181 L HN 0.217 nan 8.230 nan 0.000 0.433 182 A N 0.257 123.095 122.820 0.030 0.000 1.908 182 A HA -0.189 4.131 4.320 0.000 0.000 0.218 182 A C 2.524 180.140 177.584 0.053 0.000 1.181 182 A CA 1.846 53.896 52.037 0.021 0.000 0.627 182 A CB -0.701 18.296 19.000 -0.005 0.000 0.818 182 A HN 0.409 nan 8.150 nan 0.000 0.445 183 A N -0.488 122.368 122.820 0.060 0.000 1.969 183 A HA 0.028 4.348 4.320 0.000 0.000 0.218 183 A C 2.137 179.782 177.584 0.102 0.000 1.169 183 A CA 1.351 53.449 52.037 0.101 0.000 0.635 183 A CB -0.518 18.520 19.000 0.063 0.000 0.810 183 A HN 0.474 nan 8.150 nan 0.000 0.445 184 L N -0.845 120.419 121.223 0.069 0.000 2.056 184 L HA -0.163 4.178 4.340 0.000 0.000 0.207 184 L C 2.507 179.414 176.870 0.063 0.000 1.078 184 L CA 0.987 55.861 54.840 0.056 0.000 0.749 184 L CB -0.457 41.625 42.059 0.039 0.000 0.901 184 L HN 0.367 nan 8.230 nan 0.000 0.433 185 L N -1.395 119.869 121.223 0.068 0.000 2.056 185 L HA -0.244 4.096 4.340 0.000 0.000 0.207 185 L C 2.587 179.533 176.870 0.127 0.000 1.078 185 L CA 1.220 56.101 54.840 0.069 0.000 0.749 185 L CB -0.686 41.400 42.059 0.045 0.000 0.901 185 L HN 0.313 nan 8.230 nan 0.000 0.433 186 H N 0.023 119.102 119.070 0.016 0.000 2.387 186 H HA -0.210 4.346 4.556 0.000 0.000 0.299 186 H C 2.515 177.858 175.328 0.025 0.000 1.099 186 H CA 1.353 57.413 56.048 0.020 0.000 1.315 186 H CB 0.317 30.093 29.762 0.024 0.000 1.380 186 H HN 0.167 nan 8.280 nan 0.000 0.513 187 R N 0.669 121.209 120.500 0.065 0.000 2.115 187 R HA -0.109 4.231 4.340 0.000 0.000 0.230 187 R C 1.926 178.226 176.300 -0.001 0.000 1.111 187 R CA 1.139 57.235 56.100 -0.007 0.000 0.976 187 R CB 0.094 30.409 30.300 0.023 0.000 0.870 187 R HN 0.354 nan 8.270 nan 0.000 0.445 188 E N 0.811 121.027 120.200 0.026 0.000 2.219 188 E HA -0.222 4.128 4.350 0.000 0.000 0.198 188 E C 1.510 178.120 176.600 0.017 0.000 0.998 188 E CA 1.510 57.922 56.400 0.021 0.000 0.818 188 E CB 0.111 29.828 29.700 0.027 0.000 0.741 188 E HN 0.482 nan 8.360 nan 0.000 0.477 189 K N -0.701 119.713 120.400 0.024 0.000 2.214 189 K HA 0.017 4.337 4.320 0.000 0.000 0.201 189 K C 2.171 178.756 176.600 -0.024 0.000 1.049 189 K CA 1.225 57.524 56.287 0.020 0.000 0.978 189 K CB 0.113 32.660 32.500 0.078 0.000 0.842 189 K HN 0.085 nan 8.250 nan 0.000 0.474 190 T N -2.404 112.096 114.554 -0.090 0.000 3.067 190 T HA 0.150 4.500 4.350 0.000 0.000 0.257 190 T C 1.613 176.276 174.700 -0.062 0.000 1.105 190 T CA 0.474 62.507 62.100 -0.111 0.000 1.104 190 T CB 0.207 68.933 68.868 -0.237 0.000 0.925 190 T HN 0.316 nan 8.240 nan 0.000 0.498 191 G N 1.666 110.439 108.800 -0.045 0.000 2.168 191 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 191 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 191 G C 0.108 174.997 174.900 -0.018 0.000 0.977 191 G CA 0.228 45.314 45.100 -0.023 0.000 0.659 191 G HN 0.704 nan 8.290 nan 0.000 0.533 192 R N -0.358 120.124 120.500 -0.030 0.000 2.750 192 R HA 0.587 4.927 4.340 0.000 0.000 0.281 192 R C 0.863 177.184 176.300 0.035 0.000 0.972 192 R CA -0.301 55.801 56.100 0.002 0.000 0.912 192 R CB 1.581 31.881 30.300 -0.001 0.000 1.187 192 R HN 0.241 nan 8.270 nan 0.000 0.464 193 G N 0.501 109.363 108.800 0.103 0.000 2.553 193 G HA2 0.337 4.297 3.960 0.000 0.000 0.278 193 G HA3 0.337 4.297 3.960 0.000 0.000 0.278 193 G C -0.658 174.397 174.900 0.257 0.000 1.349 193 G CA -0.077 45.128 45.100 0.175 0.000 1.037 193 G HN 0.628 nan 8.290 nan 0.000 0.508 194 Q N -2.256 117.714 119.800 0.284 0.000 2.841 194 Q HA 0.407 4.747 4.340 0.000 0.000 0.309 194 Q C -1.228 174.633 176.000 -0.232 0.000 0.868 194 Q CA -1.039 54.903 55.803 0.232 0.000 0.760 194 Q CB 1.269 30.093 28.738 0.144 0.000 1.454 194 Q HN 0.559 nan 8.270 nan 0.000 0.449 195 R N 0.786 120.911 120.500 -0.625 0.000 2.407 195 R HA 0.628 4.968 4.340 0.000 0.000 0.303 195 R C -1.418 174.651 176.300 -0.385 0.000 0.981 195 R CA -0.424 55.198 56.100 -0.797 0.000 0.905 195 R CB 1.609 31.109 30.300 -1.334 0.000 1.099 195 R HN 0.476 nan 8.270 nan 0.000 0.459 196 V N 3.993 123.701 119.914 -0.342 0.000 2.409 196 V HA 0.327 4.447 4.120 0.000 0.000 0.291 196 V C -0.003 175.921 176.094 -0.284 0.000 1.020 196 V CA -0.726 61.433 62.300 -0.235 0.000 0.848 196 V CB 1.514 33.239 31.823 -0.162 0.000 0.990 196 V HN 0.983 nan 8.190 nan 0.000 0.430 197 T N 2.423 116.849 114.554 -0.212 0.000 2.918 197 T HA 0.876 5.226 4.350 0.000 0.000 0.286 197 T C -0.708 173.911 174.700 -0.134 0.000 1.026 197 T CA -0.782 61.199 62.100 -0.198 0.000 1.031 197 T CB 2.070 70.843 68.868 -0.158 0.000 1.046 197 T HN 0.474 nan 8.240 nan 0.000 0.479 198 M N 3.160 122.681 119.600 -0.131 0.000 2.271 198 M HA 0.515 4.995 4.480 0.000 0.000 0.285 198 M C -0.505 175.726 176.300 -0.116 0.000 1.059 198 M CA -0.416 54.821 55.300 -0.104 0.000 0.940 198 M CB 2.134 34.682 32.600 -0.085 0.000 1.636 198 M HN 0.971 nan 8.290 nan 0.000 0.460 199 S N 4.236 119.867 115.700 -0.115 0.000 2.617 199 S HA 0.534 5.004 4.470 0.000 0.000 0.283 199 S C 0.864 175.347 174.600 -0.194 0.000 1.189 199 S CA -0.722 57.392 58.200 -0.143 0.000 1.036 199 S CB 1.125 64.260 63.200 -0.110 0.000 1.014 199 S HN 0.900 nan 8.310 nan 0.000 0.522 200 M N 1.243 120.695 119.600 -0.248 0.000 2.117 200 M HA -0.131 4.349 4.480 0.000 0.000 0.262 200 M C 2.557 178.697 176.300 -0.268 0.000 1.065 200 M CA 1.742 56.889 55.300 -0.255 0.000 1.114 200 M CB -0.536 31.902 32.600 -0.271 0.000 1.361 200 M HN 0.948 nan 8.290 nan 0.000 0.408 201 Q N 0.804 120.394 119.800 -0.351 0.000 2.061 201 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 201 Q C 1.300 177.217 176.000 -0.138 0.000 0.984 201 Q CA 1.979 57.642 55.803 -0.233 0.000 0.846 201 Q CB -0.020 28.617 28.738 -0.168 0.000 0.902 201 Q HN 0.426 nan 8.270 nan 0.000 0.421 202 D N -0.040 120.276 120.400 -0.139 0.000 2.178 202 D HA -0.115 4.525 4.640 0.000 0.000 0.201 202 D C 1.684 177.845 176.300 -0.232 0.000 0.980 202 D CA 1.260 55.179 54.000 -0.134 0.000 0.842 202 D CB -0.231 40.500 40.800 -0.115 0.000 0.948 202 D HN 0.432 nan 8.370 nan 0.000 0.472 203 A N 0.505 123.134 122.820 -0.319 0.000 1.873 203 A HA -0.122 4.198 4.320 0.000 0.000 0.215 203 A C 2.520 179.921 177.584 -0.306 0.000 1.186 203 A CA 1.159 52.876 52.037 -0.534 0.000 0.616 203 A CB -0.723 18.034 19.000 -0.405 0.000 0.823 203 A HN 0.135 nan 8.150 nan 0.000 0.442 204 V N -0.086 119.722 119.914 -0.178 0.000 2.261 204 V HA -0.245 3.876 4.120 0.000 0.000 0.246 204 V C 2.508 178.561 176.094 -0.069 0.000 1.047 204 V CA 1.998 64.240 62.300 -0.096 0.000 1.015 204 V CB -0.902 30.877 31.823 -0.073 0.000 0.642 204 V HN 0.601 nan 8.190 nan 0.000 0.446 205 L N 0.905 122.086 121.223 -0.071 0.000 2.042 205 L HA -0.220 4.120 4.340 0.000 0.000 0.210 205 L C 2.181 179.034 176.870 -0.030 0.000 1.076 205 L CA 2.269 57.087 54.840 -0.035 0.000 0.749 205 L CB -1.216 40.827 42.059 -0.026 0.000 0.893 205 L HN 0.430 nan 8.230 nan 0.000 0.432 206 N N -0.569 118.094 118.700 -0.062 0.000 2.104 206 N HA -0.216 4.524 4.740 0.000 0.000 0.190 206 N C 1.844 177.373 175.510 0.032 0.000 1.024 206 N CA 1.611 54.656 53.050 -0.008 0.000 0.853 206 N CB -0.105 38.384 38.487 0.002 0.000 1.008 206 N HN 0.464 nan 8.380 nan 0.000 0.424 207 L N 0.164 121.400 121.223 0.022 0.000 2.395 207 L HA -0.041 4.299 4.340 0.000 0.000 0.218 207 L C 1.422 178.304 176.870 0.021 0.000 1.130 207 L CA 0.379 55.241 54.840 0.036 0.000 0.826 207 L CB 0.016 42.097 42.059 0.037 0.000 0.941 207 L HN 0.343 nan 8.230 nan 0.000 0.451 208 C N -0.809 118.500 119.300 0.014 0.000 2.614 208 C HA 0.091 4.551 4.460 0.000 0.000 0.299 208 C C 2.477 177.482 174.990 0.025 0.000 1.293 208 C CA -0.567 58.464 59.018 0.021 0.000 1.713 208 C CB -1.196 26.558 27.740 0.022 0.000 1.890 208 C HN 0.447 nan 8.230 nan 0.000 0.602 209 R N 1.248 121.762 120.500 0.023 0.000 2.140 209 R HA -0.177 4.163 4.340 0.000 0.000 0.250 209 R C 1.694 178.009 176.300 0.026 0.000 1.150 209 R CA 1.891 58.004 56.100 0.022 0.000 0.966 209 R CB -0.244 30.069 30.300 0.022 0.000 0.869 209 R HN 0.409 nan 8.270 nan 0.000 0.445 210 V N 1.237 121.170 119.914 0.032 0.000 2.626 210 V HA -0.172 3.948 4.120 0.000 0.000 0.252 210 V C 2.073 178.203 176.094 0.060 0.000 1.067 210 V CA 1.541 63.866 62.300 0.041 0.000 1.081 210 V CB -0.278 31.571 31.823 0.042 0.000 0.686 210 V HN 0.278 nan 8.190 nan 0.000 0.468 211 K N -0.163 120.276 120.400 0.064 0.000 2.217 211 K HA -0.004 4.316 4.320 0.000 0.000 0.202 211 K C 1.938 178.566 176.600 0.046 0.000 1.051 211 K CA 0.841 57.176 56.287 0.080 0.000 0.952 211 K CB -0.523 32.029 32.500 0.087 0.000 0.736 211 K HN 0.368 nan 8.250 nan 0.000 0.453 212 L N 1.568 122.809 121.223 0.030 0.000 2.109 212 L HA -0.012 4.329 4.340 0.000 0.000 0.207 212 L C 2.514 179.385 176.870 0.001 0.000 1.086 212 L CA 1.366 56.215 54.840 0.014 0.000 0.760 212 L CB -0.336 41.731 42.059 0.013 0.000 0.910 212 L HN 0.052 nan 8.230 nan 0.000 0.437 213 R N -0.255 120.248 120.500 0.006 0.000 2.094 213 R HA -0.211 4.129 4.340 0.000 0.000 0.239 213 R C 1.786 178.072 176.300 -0.023 0.000 1.137 213 R CA 2.246 58.343 56.100 -0.006 0.000 0.943 213 R CB -0.526 29.779 30.300 0.008 0.000 0.850 213 R HN 0.407 nan 8.270 nan 0.000 0.433 214 D N 0.178 120.575 120.400 -0.004 0.000 2.149 214 D HA -0.197 4.443 4.640 0.000 0.000 0.198 214 D C 1.921 178.159 176.300 -0.103 0.000 0.990 214 D CA 1.208 55.179 54.000 -0.048 0.000 0.839 214 D CB -0.368 40.434 40.800 0.004 0.000 0.948 214 D HN 0.281 nan 8.370 nan 0.000 0.460 215 Q N 0.872 120.636 119.800 -0.059 0.000 2.084 215 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 215 Q C 1.972 177.922 176.000 -0.082 0.000 0.978 215 Q CA 1.546 57.310 55.803 -0.064 0.000 0.844 215 Q CB -0.175 28.549 28.738 -0.025 0.000 0.898 215 Q HN 0.354 nan 8.270 nan 0.000 0.426 216 Q N -0.666 119.090 119.800 -0.072 0.000 2.079 216 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 216 Q C 2.212 178.141 176.000 -0.119 0.000 0.974 216 Q CA 1.282 57.038 55.803 -0.078 0.000 0.840 216 Q CB -0.053 28.651 28.738 -0.058 0.000 0.898 216 Q HN 0.327 nan 8.270 nan 0.000 0.430 217 R N 0.199 120.612 120.500 -0.144 0.000 2.083 217 R HA -0.168 4.172 4.340 0.000 0.000 0.237 217 R C 2.278 178.403 176.300 -0.291 0.000 1.137 217 R CA 1.189 57.162 56.100 -0.212 0.000 0.951 217 R CB -0.416 29.755 30.300 -0.215 0.000 0.851 217 R HN 0.164 nan 8.270 nan 0.000 0.434 218 L N 1.336 122.392 121.223 -0.277 0.000 2.046 218 L HA -0.154 4.186 4.340 0.000 0.000 0.208 218 L C 1.307 178.048 176.870 -0.215 0.000 1.077 218 L CA 1.917 56.574 54.840 -0.306 0.000 0.747 218 L CB -0.445 41.460 42.059 -0.256 0.000 0.896 218 L HN 0.072 nan 8.230 nan 0.000 0.432 219 D N -0.280 120.030 120.400 -0.149 0.000 2.123 219 D HA -0.234 4.406 4.640 0.000 0.000 0.196 219 D C 2.139 178.372 176.300 -0.112 0.000 0.992 219 D CA 1.472 55.410 54.000 -0.103 0.000 0.833 219 D CB -0.006 40.749 40.800 -0.074 0.000 0.954 219 D HN 0.363 nan 8.370 nan 0.000 0.455 220 K N -0.052 120.264 120.400 -0.139 0.000 2.025 220 K HA -0.003 4.317 4.320 0.000 0.000 0.207 220 K C 2.079 178.577 176.600 -0.170 0.000 1.049 220 K CA 0.819 57.025 56.287 -0.135 0.000 0.933 220 K CB 0.102 32.518 32.500 -0.139 0.000 0.714 220 K HN 0.079 nan 8.250 nan 0.000 0.438 221 L N -2.204 118.847 121.223 -0.286 0.000 2.425 221 L HA 0.254 4.594 4.340 0.000 0.000 0.215 221 L C 1.309 177.974 176.870 -0.342 0.000 1.065 221 L CA 0.472 55.057 54.840 -0.424 0.000 0.842 221 L CB 0.481 42.016 42.059 -0.872 0.000 1.033 221 L HN 0.564 nan 8.230 nan 0.000 0.474 222 G N 0.159 108.778 108.800 -0.301 0.000 2.176 222 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 222 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 222 G C 0.001 174.812 174.900 -0.148 0.000 0.979 222 G CA 0.372 45.398 45.100 -0.123 0.000 0.641 222 G HN 0.456 nan 8.290 nan 0.000 0.530 223 Y N -2.397 117.635 120.300 -0.447 0.000 2.656 223 Y HA 0.758 5.308 4.550 0.000 0.000 0.334 223 Y C -0.916 174.434 175.900 -0.917 0.000 1.179 223 Y CA -2.163 55.391 58.100 -0.910 0.000 1.050 223 Y CB 1.004 39.282 38.460 -0.303 0.000 1.308 223 Y HN 0.145 nan 8.280 nan 0.000 0.456 224 L N 2.749 123.384 121.223 -0.979 0.000 2.345 224 L HA 0.390 4.730 4.340 0.000 0.000 0.274 224 L C 0.824 177.638 176.870 -0.093 0.000 0.999 224 L CA -0.541 54.032 54.840 -0.445 0.000 0.849 224 L CB 1.866 43.592 42.059 -0.555 0.000 1.220 224 L HN 0.947 nan 8.230 nan 0.000 0.422 225 E N 2.021 122.101 120.200 -0.200 0.000 2.268 225 E HA -0.210 4.140 4.350 0.000 0.000 0.195 225 E C 1.023 177.597 176.600 -0.042 0.000 0.995 225 E CA 1.180 57.299 56.400 -0.468 0.000 0.836 225 E CB 0.213 29.732 29.700 -0.301 0.000 0.763 225 E HN 0.709 nan 8.360 nan 0.000 0.491 226 E N 0.400 120.685 120.200 0.142 0.000 2.474 226 E HA -0.029 4.321 4.350 0.000 0.000 0.195 226 E C -0.382 176.382 176.600 0.273 0.000 1.039 226 E CA -0.271 56.239 56.400 0.182 0.000 0.881 226 E CB -0.218 29.568 29.700 0.143 0.000 0.970 226 E HN 0.249 nan 8.360 nan 0.000 0.486 227 Y N 1.538 121.970 120.300 0.220 0.000 2.304 227 Y HA 0.218 4.768 4.550 0.000 0.000 0.327 227 Y C -1.333 174.713 175.900 0.244 0.000 1.209 227 Y CA -2.133 56.135 58.100 0.281 0.000 1.299 227 Y CB 0.975 39.681 38.460 0.409 0.000 1.249 227 Y HN -0.123 nan 8.280 nan 0.000 0.519 228 P HA -0.192 nan 4.420 nan 0.000 0.218 228 P C 0.771 178.032 177.300 -0.065 0.000 1.146 228 P CA 1.587 64.783 63.100 0.160 0.000 0.813 228 P CB 0.297 32.035 31.700 0.064 0.000 0.778 229 Q N -2.683 117.034 119.800 -0.137 0.000 2.437 229 Q HA -0.076 4.264 4.340 0.000 0.000 0.210 229 Q C 0.402 176.306 176.000 -0.160 0.000 0.972 229 Q CA 0.693 56.261 55.803 -0.391 0.000 0.903 229 Q CB -0.607 27.611 28.738 -0.866 0.000 0.967 229 Q HN 0.366 nan 8.270 nan 0.000 0.486 230 Y N 1.051 121.399 120.300 0.080 0.000 2.330 230 Y HA 0.283 4.833 4.550 0.000 0.000 0.336 230 Y C -1.967 173.944 175.900 0.019 0.000 1.036 230 Y CA -2.647 55.561 58.100 0.179 0.000 1.125 230 Y CB 1.576 40.243 38.460 0.345 0.000 1.194 230 Y HN -0.058 nan 8.280 nan 0.000 0.469 231 P HA 0.136 nan 4.420 nan 0.000 0.275 231 P C -0.362 176.714 177.300 -0.374 0.000 1.310 231 P CA 0.492 63.087 63.100 -0.843 0.000 0.904 231 P CB 0.653 31.712 31.700 -1.067 0.000 1.381 232 N N -0.028 118.522 118.700 -0.250 0.000 2.280 232 N HA 0.106 4.846 4.740 0.000 0.000 0.192 232 N C 1.120 176.525 175.510 -0.176 0.000 1.109 232 N CA 0.360 53.298 53.050 -0.188 0.000 0.855 232 N CB 0.698 39.093 38.487 -0.153 0.000 0.974 232 N HN 0.183 nan 8.380 nan 0.000 0.482 233 G N -0.907 107.763 108.800 -0.217 0.000 2.971 233 G HA2 0.458 4.418 3.960 0.000 0.000 0.235 233 G HA3 0.458 4.418 3.960 0.000 0.000 0.235 233 G C -0.849 173.903 174.900 -0.248 0.000 1.351 233 G CA -0.110 44.836 45.100 -0.257 0.000 1.039 233 G HN 0.018 nan 8.290 nan 0.000 0.563 234 T N -1.148 113.221 114.554 -0.308 0.000 2.906 234 T HA 0.673 5.023 4.350 0.000 0.000 0.295 234 T C -1.744 172.758 174.700 -0.330 0.000 1.061 234 T CA -0.538 61.448 62.100 -0.189 0.000 1.000 234 T CB 1.001 69.828 68.868 -0.068 0.000 1.103 234 T HN 0.186 nan 8.240 nan 0.000 0.486 235 F N 1.285 121.265 119.950 0.050 0.000 2.522 235 F HA 0.707 5.234 4.527 0.000 0.000 0.324 235 F C 1.053 176.876 175.800 0.039 0.000 1.077 235 F CA -0.426 57.602 58.000 0.047 0.000 0.944 235 F CB 2.179 41.211 39.000 0.053 0.000 1.175 235 F HN 0.768 nan 8.300 nan 0.000 0.468 236 G N 0.188 109.116 108.800 0.214 0.000 2.736 236 G HA2 0.227 4.187 3.960 0.000 0.000 0.229 236 G HA3 0.227 4.187 3.960 0.000 0.000 0.229 236 G C -0.086 174.886 174.900 0.120 0.000 1.380 236 G CA -0.400 44.782 45.100 0.136 0.000 1.040 236 G HN 0.614 nan 8.290 nan 0.000 0.568 237 D N -0.963 119.483 120.400 0.078 0.000 2.349 237 D HA 0.335 4.975 4.640 0.000 0.000 0.224 237 D C 0.776 177.100 176.300 0.039 0.000 1.029 237 D CA 0.452 54.481 54.000 0.048 0.000 0.879 237 D CB 0.162 40.983 40.800 0.036 0.000 0.906 237 D HN 0.479 nan 8.370 nan 0.000 0.528 238 A N 0.211 123.067 122.820 0.061 0.000 2.386 238 A HA 0.561 4.881 4.320 0.000 0.000 0.311 238 A C -0.336 177.289 177.584 0.068 0.000 1.068 238 A CA -0.824 51.245 52.037 0.054 0.000 0.743 238 A CB 1.835 20.873 19.000 0.063 0.000 1.258 238 A HN 0.005 nan 8.150 nan 0.000 0.429 239 V N 4.029 123.968 119.914 0.041 0.000 2.584 239 V HA 0.122 4.242 4.120 0.000 0.000 0.303 239 V C -1.450 174.728 176.094 0.139 0.000 1.035 239 V CA 0.076 62.401 62.300 0.042 0.000 1.172 239 V CB -0.168 31.685 31.823 0.050 0.000 0.896 239 V HN 0.869 nan 8.190 nan 0.000 0.486 240 P HA 0.419 nan 4.420 nan 0.000 0.284 240 P C -0.630 176.891 177.300 0.367 0.000 1.287 240 P CA -1.030 62.234 63.100 0.273 0.000 0.824 240 P CB 1.128 32.994 31.700 0.277 0.000 1.180 241 R N -0.906 119.782 120.500 0.314 0.000 2.539 241 R HA 0.469 4.809 4.340 0.000 0.000 0.275 241 R C 1.195 177.735 176.300 0.400 0.000 1.077 241 R CA 0.153 56.417 56.100 0.272 0.000 1.097 241 R CB 0.111 30.512 30.300 0.167 0.000 1.018 241 R HN 0.684 nan 8.270 nan 0.000 0.483 242 G N 0.743 109.692 108.800 0.248 0.000 3.839 242 G HA2 0.342 4.302 3.960 0.000 0.000 0.286 242 G HA3 0.342 4.302 3.960 0.000 0.000 0.286 242 G C 0.678 175.715 174.900 0.229 0.000 1.005 242 G CA 0.223 45.511 45.100 0.313 0.000 0.824 242 G HN 0.952 nan 8.290 nan 0.000 0.489 243 G N 1.511 110.113 108.800 -0.330 0.000 2.591 243 G HA2 -0.358 3.602 3.960 0.000 0.000 0.298 243 G HA3 -0.358 3.602 3.960 0.000 0.000 0.298 243 G C 0.638 175.063 174.900 -0.792 0.000 1.195 243 G CA 0.380 44.723 45.100 -1.262 0.000 0.989 243 G HN 0.346 nan 8.290 nan 0.000 0.551 244 N N 2.366 120.421 118.700 -1.075 0.000 2.279 244 N HA 0.497 5.237 4.740 0.000 0.000 0.226 244 N C 0.927 176.317 175.510 -0.200 0.000 1.126 244 N CA 0.767 53.325 53.050 -0.820 0.000 0.846 244 N CB 0.325 38.103 38.487 -1.182 0.000 1.050 244 N HN 0.939 nan 8.380 nan 0.000 0.502 245 A N -0.293 122.628 122.820 0.169 0.000 2.429 245 A HA 0.383 4.703 4.320 0.000 0.000 0.242 245 A C 1.654 179.356 177.584 0.198 0.000 1.088 245 A CA 0.408 52.660 52.037 0.359 0.000 0.784 245 A CB -0.043 19.097 19.000 0.233 0.000 1.038 245 A HN 0.282 nan 8.150 nan 0.000 0.501 246 G N -0.271 108.664 108.800 0.226 0.000 2.470 246 G HA2 0.345 4.305 3.960 0.000 0.000 0.220 246 G HA3 0.345 4.305 3.960 0.000 0.000 0.220 246 G C 1.341 176.267 174.900 0.043 0.000 1.121 246 G CA 1.126 46.337 45.100 0.185 0.000 0.766 246 G HN 2.264 nan 8.290 nan 0.000 0.553 247 G N -0.228 108.570 108.800 -0.004 0.000 2.591 247 G HA2 -0.121 3.839 3.960 0.000 0.000 0.298 247 G HA3 -0.121 3.839 3.960 0.000 0.000 0.298 247 G C 1.431 176.342 174.900 0.018 0.000 1.195 247 G CA 0.730 45.818 45.100 -0.020 0.000 0.989 247 G HN 1.195 nan 8.290 nan 0.000 0.551 248 G N 1.038 109.844 108.800 0.009 0.000 2.509 248 G HA2 0.419 4.379 3.960 0.000 0.000 0.218 248 G HA3 0.419 4.379 3.960 0.000 0.000 0.218 248 G C 1.151 176.063 174.900 0.021 0.000 1.124 248 G CA 1.637 46.748 45.100 0.018 0.000 0.776 248 G HN 1.534 nan 8.290 nan 0.000 0.547 249 G N -1.080 107.730 108.800 0.018 0.000 2.531 249 G HA2 0.457 4.417 3.960 0.000 0.000 0.253 249 G HA3 0.457 4.417 3.960 0.000 0.000 0.253 249 G C -0.029 174.916 174.900 0.074 0.000 1.439 249 G CA -0.473 44.650 45.100 0.038 0.000 1.056 249 G HN 0.170 nan 8.290 nan 0.000 0.555 250 Q N -0.120 119.742 119.800 0.105 0.000 2.318 250 Q HA 0.258 4.598 4.340 0.000 0.000 0.222 250 Q C -2.182 173.932 176.000 0.189 0.000 1.003 250 Q CA -1.397 54.483 55.803 0.128 0.000 0.936 250 Q CB 0.702 29.515 28.738 0.125 0.000 1.204 250 Q HN 0.158 nan 8.270 nan 0.000 0.524 251 P HA 0.103 nan 4.420 nan 0.000 0.264 251 P C -0.558 176.983 177.300 0.403 0.000 1.183 251 P CA 0.441 63.693 63.100 0.253 0.000 0.763 251 P CB 0.371 32.165 31.700 0.156 0.000 0.807 252 G N 1.244 110.336 108.800 0.486 0.000 2.550 252 G HA2 0.535 4.495 3.960 0.000 0.000 0.293 252 G HA3 0.535 4.495 3.960 0.000 0.000 0.293 252 G C -2.512 172.359 174.900 -0.048 0.000 1.402 252 G CA -0.508 44.783 45.100 0.319 0.000 0.784 252 G HN 0.519 nan 8.290 nan 0.000 0.482 253 W N -0.372 120.296 121.300 -1.053 0.000 3.059 253 W HA 0.432 5.092 4.660 0.000 0.000 0.329 253 W C -1.523 174.531 176.519 -0.775 0.000 1.246 253 W CA -0.749 56.058 57.345 -0.897 0.000 1.190 253 W CB 1.458 30.058 29.460 -1.433 0.000 1.423 253 W HN 0.378 nan 8.180 nan 0.000 0.571 254 I N 4.974 125.164 120.570 -0.634 0.000 2.337 254 I HA 0.238 4.408 4.170 0.000 0.000 0.291 254 I C 0.003 176.099 176.117 -0.035 0.000 1.046 254 I CA -0.291 60.848 61.300 -0.268 0.000 1.324 254 I CB 0.319 38.159 38.000 -0.268 0.000 1.409 254 I HN 0.144 nan 8.210 nan 0.000 0.494 255 L N 6.559 127.834 121.223 0.086 0.000 2.317 255 L HA 0.418 4.758 4.340 0.000 0.000 0.281 255 L C 0.334 177.266 176.870 0.103 0.000 1.024 255 L CA -1.070 53.839 54.840 0.115 0.000 0.810 255 L CB 1.501 43.588 42.059 0.048 0.000 1.240 255 L HN 0.457 nan 8.230 nan 0.000 0.427 256 K N 1.390 121.720 120.400 -0.116 0.000 2.448 256 K HA 0.256 4.576 4.320 0.000 0.000 0.278 256 K C -0.634 175.797 176.600 -0.282 0.000 1.009 256 K CA -0.258 55.731 56.287 -0.496 0.000 0.995 256 K CB 0.585 32.522 32.500 -0.939 0.000 0.917 256 K HN 0.510 nan 8.250 nan 0.000 0.481 257 C N 1.655 120.806 119.300 -0.248 0.000 2.710 257 C HA 0.338 4.798 4.460 0.000 0.000 0.367 257 C C 0.127 175.122 174.990 0.009 0.000 1.315 257 C CA -1.022 57.933 59.018 -0.105 0.000 1.764 257 C CB 1.126 28.819 27.740 -0.078 0.000 2.182 257 C HN 0.769 nan 8.230 nan 0.000 0.491 258 K N 0.314 120.711 120.400 -0.006 0.000 2.447 258 K HA 0.377 4.697 4.320 0.000 0.000 0.281 258 K C 0.917 177.519 176.600 0.002 0.000 1.031 258 K CA 1.334 57.632 56.287 0.018 0.000 1.019 258 K CB -0.272 32.215 32.500 -0.022 0.000 0.918 258 K HN 1.109 nan 8.250 nan 0.000 0.476 259 G N 4.625 113.403 108.800 -0.037 0.000 2.205 259 G HA2 -0.163 3.797 3.960 0.000 0.000 0.180 259 G HA3 -0.163 3.797 3.960 0.000 0.000 0.180 259 G C 0.590 175.409 174.900 -0.135 0.000 1.004 259 G CA 0.169 45.216 45.100 -0.089 0.000 0.670 259 G HN 0.853 nan 8.290 nan 0.000 0.496 260 W N 2.090 123.282 121.300 -0.180 0.000 2.392 260 W HA 0.020 4.680 4.660 0.000 0.000 0.279 260 W C 1.526 177.995 176.519 -0.083 0.000 1.225 260 W CA 1.506 58.703 57.345 -0.247 0.000 1.233 260 W CB -0.693 28.474 29.460 -0.488 0.000 1.122 260 W HN 0.507 nan 8.180 nan 0.000 0.561 261 E N 1.408 121.057 120.200 -0.918 0.000 2.208 261 E HA -0.140 4.211 4.350 0.000 0.000 0.193 261 E C 1.824 178.225 176.600 -0.331 0.000 0.988 261 E CA 2.001 57.867 56.400 -0.890 0.000 0.828 261 E CB -0.910 28.086 29.700 -1.173 0.000 0.763 261 E HN 0.372 nan 8.360 nan 0.000 0.478 262 T N -2.092 112.324 114.554 -0.231 0.000 2.969 262 T HA 0.032 4.382 4.350 0.000 0.000 0.250 262 T C 0.326 175.011 174.700 -0.026 0.000 1.021 262 T CA 0.003 62.039 62.100 -0.106 0.000 1.003 262 T CB 0.275 69.079 68.868 -0.106 0.000 1.040 262 T HN -0.059 nan 8.240 nan 0.000 0.492 263 D N 3.015 123.416 120.400 0.002 0.000 2.392 263 D HA 0.338 4.978 4.640 0.000 0.000 0.228 263 D C -1.729 174.670 176.300 0.165 0.000 1.074 263 D CA -2.665 51.373 54.000 0.063 0.000 0.838 263 D CB 2.215 43.044 40.800 0.048 0.000 1.067 263 D HN -0.015 nan 8.370 nan 0.000 0.511 264 P HA -0.025 nan 4.420 nan 0.000 0.234 264 P C 0.099 177.594 177.300 0.326 0.000 1.167 264 P CA 0.507 63.758 63.100 0.252 0.000 0.763 264 P CB 0.492 32.267 31.700 0.125 0.000 0.835 265 N N -0.409 118.461 118.700 0.283 0.000 2.200 265 N HA 0.141 4.882 4.740 0.000 0.000 0.224 265 N C 0.279 175.979 175.510 0.317 0.000 1.179 265 N CA -0.133 53.091 53.050 0.291 0.000 0.877 265 N CB 0.699 39.275 38.487 0.149 0.000 1.072 265 N HN 0.031 nan 8.380 nan 0.000 0.519 266 A N 1.035 124.013 122.820 0.263 0.000 3.037 266 A HA 0.396 4.716 4.320 0.000 0.000 0.272 266 A C -0.916 176.574 177.584 -0.157 0.000 1.723 266 A CA 0.173 52.237 52.037 0.045 0.000 1.413 266 A CB -0.745 18.249 19.000 -0.011 0.000 1.112 266 A HN 0.187 nan 8.150 nan 0.000 0.606 267 Y N -0.517 119.809 120.300 0.044 0.000 2.638 267 Y HA 0.593 5.143 4.550 0.000 0.000 0.335 267 Y C -0.084 175.827 175.900 0.018 0.000 1.155 267 Y CA -1.071 57.046 58.100 0.028 0.000 1.046 267 Y CB 1.679 40.153 38.460 0.023 0.000 1.303 267 Y HN 0.541 nan 8.280 nan 0.000 0.460 268 I N -1.481 119.217 120.570 0.214 0.000 2.892 268 I HA 0.609 4.779 4.170 0.000 0.000 0.306 268 I C -1.837 174.393 176.117 0.188 0.000 1.078 268 I CA -1.233 60.173 61.300 0.177 0.000 1.032 268 I CB 2.571 40.673 38.000 0.171 0.000 1.229 268 I HN 0.570 nan 8.210 nan 0.000 0.435 269 Y N 3.142 123.503 120.300 0.102 0.000 2.313 269 Y HA 0.544 5.094 4.550 0.000 0.000 0.332 269 Y C -1.386 174.630 175.900 0.194 0.000 1.071 269 Y CA -0.465 57.695 58.100 0.100 0.000 1.169 269 Y CB 1.309 39.788 38.460 0.032 0.000 1.192 269 Y HN 0.546 nan 8.280 nan 0.000 0.487 270 F N 4.796 124.481 119.950 -0.442 0.000 2.507 270 F HA 0.445 4.972 4.527 0.000 0.000 0.328 270 F C -0.741 175.016 175.800 -0.071 0.000 1.136 270 F CA -0.462 57.481 58.000 -0.095 0.000 0.930 270 F CB 1.183 40.184 39.000 0.003 0.000 1.166 270 F HN 0.375 nan 8.300 nan 0.000 0.436 271 T N 7.381 121.908 114.554 -0.046 0.000 2.767 271 T HA 0.452 4.802 4.350 0.000 0.000 0.284 271 T C 0.109 174.879 174.700 0.117 0.000 0.973 271 T CA -0.348 61.844 62.100 0.155 0.000 0.996 271 T CB 0.865 69.823 68.868 0.150 0.000 0.927 271 T HN 0.396 nan 8.240 nan 0.000 0.456 272 I N 3.719 124.517 120.570 0.380 0.000 2.260 272 I HA 0.183 4.353 4.170 0.000 0.000 0.297 272 I C 0.799 177.057 176.117 0.236 0.000 1.143 272 I CA -0.333 61.191 61.300 0.372 0.000 1.271 272 I CB 0.248 38.488 38.000 0.401 0.000 1.461 272 I HN 0.490 nan 8.210 nan 0.000 0.530 273 Q N 5.250 125.160 119.800 0.184 0.000 2.286 273 Q HA 0.060 4.400 4.340 0.000 0.000 0.257 273 Q C 1.022 177.117 176.000 0.159 0.000 0.941 273 Q CA -0.149 55.738 55.803 0.139 0.000 0.912 273 Q CB 1.265 30.060 28.738 0.095 0.000 1.192 273 Q HN 0.648 nan 8.270 nan 0.000 0.410 274 E N 2.423 122.692 120.200 0.116 0.000 2.068 274 E HA -0.311 4.039 4.350 0.000 0.000 0.207 274 E C 1.009 177.687 176.600 0.130 0.000 1.032 274 E CA 2.354 58.813 56.400 0.097 0.000 0.839 274 E CB 0.250 29.987 29.700 0.061 0.000 0.758 274 E HN 0.697 nan 8.360 nan 0.000 0.457 275 Q N -0.297 119.570 119.800 0.112 0.000 2.482 275 Q HA 0.030 4.371 4.340 0.000 0.000 0.209 275 Q C 0.568 176.647 176.000 0.132 0.000 0.961 275 Q CA 0.545 56.414 55.803 0.110 0.000 0.945 275 Q CB 0.187 28.970 28.738 0.075 0.000 1.012 275 Q HN 0.094 nan 8.270 nan 0.000 0.515 276 N N -0.536 118.264 118.700 0.167 0.000 2.282 276 N HA 0.024 4.764 4.740 0.000 0.000 0.240 276 N C -0.071 175.570 175.510 0.218 0.000 1.182 276 N CA -0.235 52.909 53.050 0.157 0.000 0.874 276 N CB 0.037 38.591 38.487 0.113 0.000 1.126 276 N HN 0.405 nan 8.380 nan 0.000 0.516 277 W N 0.626 121.971 121.300 0.075 0.000 2.358 277 W HA -0.152 4.508 4.660 0.000 0.000 0.303 277 W C 1.497 178.074 176.519 0.095 0.000 1.208 277 W CA 1.176 58.577 57.345 0.094 0.000 1.274 277 W CB 0.166 29.681 29.460 0.092 0.000 1.138 277 W HN 0.291 nan 8.180 nan 0.000 0.515 278 E N 0.447 120.649 120.200 0.003 0.000 2.023 278 E HA -0.281 4.069 4.350 0.000 0.000 0.196 278 E C 1.864 178.384 176.600 -0.133 0.000 1.003 278 E CA 1.705 58.046 56.400 -0.097 0.000 0.809 278 E CB -0.400 29.313 29.700 0.022 0.000 0.755 278 E HN 0.144 nan 8.360 nan 0.000 0.449 279 N N -0.011 118.675 118.700 -0.024 0.000 2.104 279 N HA -0.138 4.603 4.740 0.000 0.000 0.190 279 N C 1.870 177.318 175.510 -0.103 0.000 1.024 279 N CA 1.849 54.926 53.050 0.045 0.000 0.853 279 N CB -0.817 37.750 38.487 0.134 0.000 1.008 279 N HN 0.194 nan 8.380 nan 0.000 0.424 280 T N 0.666 115.138 114.554 -0.137 0.000 2.720 280 T HA -0.120 4.231 4.350 0.000 0.000 0.268 280 T C 2.240 176.708 174.700 -0.386 0.000 1.037 280 T CA 1.088 63.086 62.100 -0.170 0.000 1.144 280 T CB -0.507 68.347 68.868 -0.023 0.000 0.864 280 T HN 0.338 nan 8.240 nan 0.000 0.444 281 C N 1.145 120.080 119.300 -0.610 0.000 2.446 281 C HA 0.006 4.466 4.460 0.000 0.000 0.277 281 C C 2.753 177.480 174.990 -0.438 0.000 1.275 281 C CA 0.362 59.028 59.018 -0.587 0.000 1.727 281 C CB -0.763 26.605 27.740 -0.620 0.000 2.010 281 C HN 0.577 nan 8.230 nan 0.000 0.486 282 K N 1.176 121.356 120.400 -0.367 0.000 2.026 282 K HA -0.120 4.200 4.320 0.000 0.000 0.208 282 K C 2.295 178.529 176.600 -0.610 0.000 1.048 282 K CA 1.555 57.654 56.287 -0.313 0.000 0.929 282 K CB -0.371 32.088 32.500 -0.068 0.000 0.713 282 K HN 0.462 nan 8.250 nan 0.000 0.439 283 A N 1.881 124.022 122.820 -1.131 0.000 1.903 283 A HA -0.194 4.126 4.320 0.000 0.000 0.219 283 A C 2.057 179.283 177.584 -0.597 0.000 1.191 283 A CA 2.011 53.155 52.037 -1.488 0.000 0.638 283 A CB -0.833 17.450 19.000 -1.196 0.000 0.823 283 A HN 0.520 nan 8.150 nan 0.000 0.451 284 I N -4.103 116.203 120.570 -0.440 0.000 3.810 284 I HA 0.503 4.673 4.170 0.000 0.000 0.322 284 I C 1.029 176.936 176.117 -0.349 0.000 1.288 284 I CA 0.401 61.497 61.300 -0.341 0.000 1.143 284 I CB -0.451 37.400 38.000 -0.250 0.000 1.012 284 I HN 0.383 nan 8.210 nan 0.000 0.423 285 G N 2.372 110.967 108.800 -0.342 0.000 2.295 285 G HA2 -0.251 3.709 3.960 0.000 0.000 0.287 285 G HA3 -0.251 3.709 3.960 0.000 0.000 0.287 285 G C 0.104 174.774 174.900 -0.383 0.000 1.055 285 G CA -0.019 44.905 45.100 -0.293 0.000 0.922 285 G HN 0.452 nan 8.290 nan 0.000 0.503 286 K N -0.068 120.044 120.400 -0.480 0.000 3.022 286 K HA 0.229 4.549 4.320 0.000 0.000 0.178 286 K C -1.524 174.808 176.600 -0.446 0.000 1.089 286 K CA -1.233 54.654 56.287 -0.668 0.000 0.916 286 K CB 1.909 33.660 32.500 -1.249 0.000 1.159 286 K HN 0.236 nan 8.250 nan 0.000 0.592 287 P HA -0.191 nan 4.420 nan 0.000 0.220 287 P C 0.942 178.186 177.300 -0.093 0.000 1.148 287 P CA 1.101 64.101 63.100 -0.166 0.000 0.803 287 P CB 0.312 31.940 31.700 -0.120 0.000 0.782 288 E N -1.391 118.739 120.200 -0.116 0.000 2.478 288 E HA -0.153 4.197 4.350 0.000 0.000 0.198 288 E C 1.051 177.755 176.600 0.174 0.000 1.046 288 E CA 0.623 57.025 56.400 0.004 0.000 0.870 288 E CB -0.744 28.945 29.700 -0.019 0.000 0.818 288 E HN 0.269 nan 8.360 nan 0.000 0.527 289 W N 0.988 122.201 121.300 -0.145 0.000 2.996 289 W HA 0.358 5.018 4.660 0.000 0.000 0.270 289 W C 2.034 178.675 176.519 0.204 0.000 1.280 289 W CA -0.799 56.468 57.345 -0.130 0.000 1.549 289 W CB -0.340 28.923 29.460 -0.329 0.000 1.079 289 W HN -0.011 nan 8.180 nan 0.000 0.629 290 I N 0.558 121.288 120.570 0.268 0.000 2.151 290 I HA -0.330 3.840 4.170 0.000 0.000 0.243 290 I C 2.152 178.488 176.117 0.366 0.000 1.080 290 I CA 2.410 63.852 61.300 0.237 0.000 1.339 290 I CB -0.848 37.192 38.000 0.066 0.000 1.039 290 I HN -0.050 nan 8.210 nan 0.000 0.409 291 T N -3.894 110.817 114.554 0.261 0.000 3.040 291 T HA 0.091 4.441 4.350 0.000 0.000 0.266 291 T C 0.556 175.377 174.700 0.200 0.000 1.005 291 T CA -0.464 61.761 62.100 0.208 0.000 0.906 291 T CB -0.162 68.787 68.868 0.136 0.000 1.082 291 T HN 0.088 nan 8.240 nan 0.000 0.531 292 D N 4.020 124.573 120.400 0.255 0.000 2.520 292 D HA 0.038 4.678 4.640 0.000 0.000 0.243 292 D C -1.062 175.364 176.300 0.210 0.000 1.160 292 D CA -1.544 52.606 54.000 0.250 0.000 0.877 292 D CB 1.624 42.638 40.800 0.357 0.000 1.150 292 D HN 0.105 nan 8.370 nan 0.000 0.494 293 P HA -0.112 nan 4.420 nan 0.000 0.222 293 P C 0.823 178.116 177.300 -0.010 0.000 1.147 293 P CA 0.733 63.864 63.100 0.051 0.000 0.790 293 P CB 0.129 31.846 31.700 0.029 0.000 0.780 294 A N -1.963 120.833 122.820 -0.040 0.000 2.168 294 A HA -0.068 4.252 4.320 0.000 0.000 0.215 294 A C 1.406 178.760 177.584 -0.384 0.000 1.152 294 A CA 0.887 52.777 52.037 -0.246 0.000 0.716 294 A CB -1.023 17.709 19.000 -0.448 0.000 0.794 294 A HN 0.187 nan 8.150 nan 0.000 0.465 295 Y N -1.467 118.758 120.300 -0.125 0.000 2.441 295 Y HA 0.035 4.585 4.550 0.000 0.000 0.266 295 Y C 2.502 178.092 175.900 -0.516 0.000 1.093 295 Y CA 0.463 58.388 58.100 -0.292 0.000 1.246 295 Y CB 0.313 38.735 38.460 -0.063 0.000 1.262 295 Y HN 0.336 nan 8.280 nan 0.000 0.518 296 S N -0.467 115.186 115.700 -0.079 0.000 2.522 296 S HA 0.014 4.484 4.470 0.000 0.000 0.227 296 S C 0.867 175.360 174.600 -0.179 0.000 0.986 296 S CA 0.671 58.838 58.200 -0.055 0.000 0.929 296 S CB -0.743 62.530 63.200 0.122 0.000 0.769 296 S HN 0.280 nan 8.310 nan 0.000 0.529 297 T N -2.986 111.432 114.554 -0.227 0.000 2.916 297 T HA 0.832 5.182 4.350 0.000 0.000 0.292 297 T C 1.098 175.649 174.700 -0.247 0.000 1.064 297 T CA -0.415 61.583 62.100 -0.171 0.000 1.011 297 T CB 1.479 70.312 68.868 -0.060 0.000 1.152 297 T HN 0.089 nan 8.240 nan 0.000 0.510 298 A N 0.256 122.980 122.820 -0.160 0.000 1.902 298 A HA -0.148 4.172 4.320 0.000 0.000 0.217 298 A C 2.171 179.683 177.584 -0.120 0.000 1.181 298 A CA 1.825 53.768 52.037 -0.157 0.000 0.623 298 A CB -1.491 17.471 19.000 -0.063 0.000 0.818 298 A HN 1.064 nan 8.150 nan 0.000 0.443 299 H N -0.225 118.771 119.070 -0.124 0.000 2.387 299 H HA -0.077 4.479 4.556 0.000 0.000 0.299 299 H C 2.268 177.531 175.328 -0.110 0.000 1.090 299 H CA 1.659 57.658 56.048 -0.082 0.000 1.332 299 H CB -0.027 29.707 29.762 -0.047 0.000 1.386 299 H HN 0.445 nan 8.280 nan 0.000 0.516 300 A N 1.084 123.845 122.820 -0.099 0.000 1.929 300 A HA -0.076 4.244 4.320 0.000 0.000 0.216 300 A C 2.563 179.972 177.584 -0.291 0.000 1.176 300 A CA 0.726 52.667 52.037 -0.161 0.000 0.628 300 A CB -0.316 18.610 19.000 -0.123 0.000 0.816 300 A HN 0.361 nan 8.150 nan 0.000 0.444 301 R N -0.843 119.378 120.500 -0.465 0.000 2.120 301 R HA -0.171 4.169 4.340 0.000 0.000 0.234 301 R C 2.415 178.263 176.300 -0.753 0.000 1.123 301 R CA 1.503 57.126 56.100 -0.795 0.000 0.975 301 R CB -0.241 29.597 30.300 -0.769 0.000 0.866 301 R HN 0.637 nan 8.270 nan 0.000 0.446 302 Q N 1.277 120.805 119.800 -0.454 0.000 2.077 302 Q HA -0.118 4.222 4.340 0.000 0.000 0.206 302 Q C -0.937 174.895 176.000 -0.279 0.000 0.989 302 Q CA 1.838 57.444 55.803 -0.328 0.000 0.853 302 Q CB -1.056 27.583 28.738 -0.166 0.000 0.907 302 Q HN 0.167 nan 8.270 nan 0.000 0.418 303 P HA -0.086 nan 4.420 nan 0.000 0.222 303 P C -0.370 176.881 177.300 -0.083 0.000 1.147 303 P CA 1.660 64.674 63.100 -0.143 0.000 0.790 303 P CB -0.171 31.451 31.700 -0.131 0.000 0.780 304 H N -3.961 114.941 119.070 -0.279 0.000 2.575 304 H HA 0.374 4.930 4.556 0.000 0.000 0.256 304 H C 1.293 176.434 175.328 -0.312 0.000 1.162 304 H CA -0.500 55.396 56.048 -0.254 0.000 0.969 304 H CB -0.886 28.700 29.762 -0.294 0.000 1.796 304 H HN -0.050 nan 8.280 nan 0.000 0.607 305 I N 0.022 120.242 120.570 -0.584 0.000 2.361 305 I HA -0.193 3.977 4.170 0.000 0.000 0.251 305 I C 0.876 176.531 176.117 -0.771 0.000 1.133 305 I CA 1.126 61.941 61.300 -0.809 0.000 1.413 305 I CB -0.041 37.448 38.000 -0.852 0.000 1.073 305 I HN 0.298 nan 8.210 nan 0.000 0.424 306 F N 0.773 120.565 119.950 -0.263 0.000 2.407 306 F HA -0.179 4.348 4.527 0.000 0.000 0.299 306 F C 2.088 177.845 175.800 -0.072 0.000 1.097 306 F CA 0.814 58.733 58.000 -0.134 0.000 1.422 306 F CB -0.420 38.494 39.000 -0.143 0.000 1.067 306 F HN 0.128 nan 8.300 nan 0.000 0.539 307 D N 0.446 120.876 120.400 0.050 0.000 2.144 307 D HA -0.118 4.523 4.640 0.000 0.000 0.200 307 D C 2.394 178.750 176.300 0.094 0.000 0.978 307 D CA 1.155 55.209 54.000 0.091 0.000 0.833 307 D CB -0.253 40.617 40.800 0.116 0.000 0.961 307 D HN 0.276 nan 8.370 nan 0.000 0.470 308 I N -0.067 120.459 120.570 -0.073 0.000 2.233 308 I HA -0.208 3.962 4.170 0.000 0.000 0.243 308 I C 2.161 178.270 176.117 -0.014 0.000 1.093 308 I CA 0.742 62.025 61.300 -0.027 0.000 1.380 308 I CB -0.248 37.580 38.000 -0.286 0.000 1.067 308 I HN -0.094 nan 8.210 nan 0.000 0.413 309 F N 0.949 120.865 119.950 -0.056 0.000 2.126 309 F HA -0.262 4.265 4.527 0.000 0.000 0.299 309 F C 2.703 178.491 175.800 -0.020 0.000 1.096 309 F CA 0.883 58.829 58.000 -0.090 0.000 1.255 309 F CB -0.500 38.402 39.000 -0.163 0.000 0.997 309 F HN 0.041 nan 8.300 nan 0.000 0.479 310 A N -0.104 122.836 122.820 0.201 0.000 1.940 310 A HA -0.285 4.035 4.320 0.000 0.000 0.219 310 A C 1.952 179.610 177.584 0.123 0.000 1.176 310 A CA 2.146 54.269 52.037 0.143 0.000 0.631 310 A CB -0.723 18.356 19.000 0.132 0.000 0.814 310 A HN 0.391 nan 8.150 nan 0.000 0.446 311 E N 0.075 120.372 120.200 0.163 0.000 2.072 311 E HA -0.083 4.267 4.350 0.000 0.000 0.190 311 E C 1.674 178.323 176.600 0.082 0.000 0.982 311 E CA 1.200 57.694 56.400 0.155 0.000 0.803 311 E CB -0.375 29.518 29.700 0.322 0.000 0.755 311 E HN 0.632 nan 8.360 nan 0.000 0.453 312 I N 0.677 121.282 120.570 0.058 0.000 2.264 312 I HA -0.236 3.934 4.170 0.000 0.000 0.248 312 I C 2.323 178.452 176.117 0.020 0.000 1.111 312 I CA 1.360 62.640 61.300 -0.034 0.000 1.382 312 I CB -0.253 37.560 38.000 -0.313 0.000 1.060 312 I HN 0.177 nan 8.210 nan 0.000 0.418 313 E N 0.846 121.059 120.200 0.021 0.000 2.268 313 E HA -0.198 4.153 4.350 0.000 0.000 0.195 313 E C 1.995 178.594 176.600 -0.002 0.000 0.995 313 E CA 0.723 57.121 56.400 -0.004 0.000 0.836 313 E CB 0.147 29.841 29.700 -0.009 0.000 0.763 313 E HN 0.404 nan 8.360 nan 0.000 0.491 314 K N -0.550 119.871 120.400 0.035 0.000 2.148 314 K HA -0.178 4.142 4.320 0.000 0.000 0.204 314 K C 1.874 178.506 176.600 0.054 0.000 1.050 314 K CA 1.144 57.453 56.287 0.038 0.000 0.942 314 K CB -0.119 32.405 32.500 0.040 0.000 0.724 314 K HN 0.208 nan 8.250 nan 0.000 0.446 315 Y N 1.694 121.968 120.300 -0.044 0.000 2.176 315 Y HA -0.191 4.359 4.550 0.000 0.000 0.291 315 Y C 2.473 178.355 175.900 -0.030 0.000 1.122 315 Y CA 1.910 59.978 58.100 -0.053 0.000 1.128 315 Y CB -0.747 37.673 38.460 -0.068 0.000 1.005 315 Y HN 0.086 nan 8.280 nan 0.000 0.509 316 T N -1.178 113.193 114.554 -0.305 0.000 2.833 316 T HA -0.178 4.172 4.350 0.000 0.000 0.269 316 T C 1.821 176.342 174.700 -0.298 0.000 1.054 316 T CA 1.549 63.407 62.100 -0.403 0.000 1.135 316 T CB -1.527 67.281 68.868 -0.101 0.000 0.869 316 T HN 0.377 nan 8.240 nan 0.000 0.466 317 V N 1.128 120.937 119.914 -0.175 0.000 3.444 317 V HA 0.076 4.196 4.120 0.000 0.000 0.271 317 V C 2.243 178.300 176.094 -0.061 0.000 1.188 317 V CA 1.360 63.626 62.300 -0.057 0.000 1.168 317 V CB -1.606 30.250 31.823 0.055 0.000 0.810 317 V HN 0.744 nan 8.190 nan 0.000 0.500 318 T N -0.816 113.639 114.554 -0.166 0.000 3.044 318 T HA 0.392 4.742 4.350 0.000 0.000 0.250 318 T C 0.602 175.218 174.700 -0.140 0.000 1.081 318 T CA 0.512 62.537 62.100 -0.126 0.000 1.040 318 T CB -0.366 68.433 68.868 -0.115 0.000 0.962 318 T HN 0.789 nan 8.240 nan 0.000 0.506 319 I N -1.839 118.606 120.570 -0.208 0.000 2.934 319 I HA 0.698 4.868 4.170 0.000 0.000 0.306 319 I C -1.207 174.855 176.117 -0.091 0.000 1.110 319 I CA -1.442 59.772 61.300 -0.144 0.000 1.019 319 I CB 1.772 39.656 38.000 -0.192 0.000 1.227 319 I HN -0.221 nan 8.210 nan 0.000 0.434 320 D N 2.783 123.170 120.400 -0.021 0.000 2.423 320 D HA 0.016 4.656 4.640 0.000 0.000 0.238 320 D C 1.424 177.737 176.300 0.021 0.000 1.142 320 D CA 0.075 54.090 54.000 0.025 0.000 0.884 320 D CB 1.203 42.054 40.800 0.086 0.000 1.199 320 D HN 0.721 nan 8.370 nan 0.000 0.438 321 K N 3.416 123.812 120.400 -0.006 0.000 2.113 321 K HA -0.281 4.039 4.320 0.000 0.000 0.208 321 K C 1.236 177.791 176.600 -0.076 0.000 1.047 321 K CA 1.386 57.638 56.287 -0.060 0.000 0.928 321 K CB -0.328 32.102 32.500 -0.117 0.000 0.716 321 K HN 0.587 nan 8.250 nan 0.000 0.446 322 H N 1.181 120.294 119.070 0.070 0.000 2.357 322 H HA -0.025 4.531 4.556 0.000 0.000 0.301 322 H C 1.940 177.325 175.328 0.095 0.000 1.082 322 H CA 1.656 57.751 56.048 0.078 0.000 1.342 322 H CB 0.039 29.837 29.762 0.060 0.000 1.389 322 H HN 0.500 nan 8.280 nan 0.000 0.511 323 E N 0.905 121.222 120.200 0.194 0.000 2.051 323 E HA -0.107 4.243 4.350 0.000 0.000 0.192 323 E C 2.553 179.279 176.600 0.210 0.000 0.991 323 E CA 0.781 57.281 56.400 0.167 0.000 0.799 323 E CB -0.073 29.691 29.700 0.107 0.000 0.748 323 E HN 0.355 nan 8.360 nan 0.000 0.449 324 A N 1.134 124.051 122.820 0.162 0.000 1.892 324 A HA -0.205 4.115 4.320 0.000 0.000 0.218 324 A C 2.529 180.317 177.584 0.339 0.000 1.188 324 A CA 1.649 53.834 52.037 0.246 0.000 0.631 324 A CB -0.824 18.241 19.000 0.108 0.000 0.822 324 A HN 0.140 nan 8.150 nan 0.000 0.447 325 V N -0.524 119.526 119.914 0.227 0.000 2.379 325 V HA -0.155 3.965 4.120 0.000 0.000 0.245 325 V C 3.044 179.262 176.094 0.208 0.000 1.044 325 V CA 1.693 64.113 62.300 0.201 0.000 1.036 325 V CB -1.139 30.760 31.823 0.126 0.000 0.664 325 V HN 0.635 nan 8.190 nan 0.000 0.453 326 A N -0.772 122.174 122.820 0.210 0.000 1.940 326 A HA -0.305 4.015 4.320 0.000 0.000 0.219 326 A C 2.147 179.866 177.584 0.225 0.000 1.176 326 A CA 2.376 54.524 52.037 0.186 0.000 0.631 326 A CB -0.768 18.335 19.000 0.173 0.000 0.814 326 A HN 0.688 nan 8.150 nan 0.000 0.446 327 Y N 0.343 120.751 120.300 0.179 0.000 2.109 327 Y HA -0.117 4.434 4.550 0.000 0.000 0.285 327 Y C 2.005 178.071 175.900 0.277 0.000 1.131 327 Y CA 1.949 60.178 58.100 0.216 0.000 1.121 327 Y CB -0.320 38.298 38.460 0.263 0.000 0.987 327 Y HN 0.189 nan 8.280 nan 0.000 0.495 328 L N 0.067 121.469 121.223 0.298 0.000 2.127 328 L HA -0.213 4.127 4.340 0.000 0.000 0.211 328 L C 2.418 179.364 176.870 0.127 0.000 1.089 328 L CA 1.825 56.787 54.840 0.204 0.000 0.757 328 L CB -1.113 41.127 42.059 0.302 0.000 0.899 328 L HN 0.422 nan 8.230 nan 0.000 0.434 329 T N -3.832 110.773 114.554 0.085 0.000 3.051 329 T HA -0.153 4.197 4.350 0.000 0.000 0.269 329 T C 1.657 176.333 174.700 -0.039 0.000 1.127 329 T CA 0.655 62.771 62.100 0.027 0.000 1.107 329 T CB -0.164 68.723 68.868 0.032 0.000 0.898 329 T HN 0.409 nan 8.240 nan 0.000 0.517 330 Q N -0.091 119.642 119.800 -0.112 0.000 2.230 330 Q HA 0.109 4.449 4.340 0.000 0.000 0.202 330 Q C 0.865 176.586 176.000 -0.466 0.000 0.963 330 Q CA 0.973 56.585 55.803 -0.317 0.000 0.866 330 Q CB -0.230 28.215 28.738 -0.489 0.000 0.931 330 Q HN 0.638 nan 8.270 nan 0.000 0.452 331 F N 0.531 120.368 119.950 -0.188 0.000 2.692 331 F HA 0.080 4.607 4.527 0.000 0.000 0.303 331 F C 0.104 175.841 175.800 -0.106 0.000 1.114 331 F CA 0.016 57.921 58.000 -0.159 0.000 1.361 331 F CB 0.501 39.381 39.000 -0.200 0.000 1.063 331 F HN -0.037 nan 8.300 nan 0.000 0.550 332 D N 0.562 120.975 120.400 0.022 0.000 3.059 332 D HA -0.215 4.425 4.640 0.000 0.000 0.220 332 D C 0.162 176.465 176.300 0.004 0.000 1.169 332 D CA 0.594 54.598 54.000 0.006 0.000 0.902 332 D CB -1.375 39.428 40.800 0.005 0.000 1.116 332 D HN 0.260 nan 8.370 nan 0.000 0.417 333 I N 1.278 121.842 120.570 -0.010 0.000 2.598 333 I HA 0.067 4.237 4.170 0.000 0.000 0.284 333 I C -1.833 174.217 176.117 -0.112 0.000 1.140 333 I CA -1.252 59.976 61.300 -0.120 0.000 1.420 333 I CB 0.297 38.143 38.000 -0.257 0.000 1.387 333 I HN -0.288 nan 8.210 nan 0.000 0.553 334 P HA 0.130 nan 4.420 nan 0.000 0.274 334 P C -0.886 176.387 177.300 -0.046 0.000 1.291 334 P CA -0.249 62.830 63.100 -0.036 0.000 0.815 334 P CB 0.261 31.968 31.700 0.011 0.000 0.897 335 C N 1.671 120.969 119.300 -0.002 0.000 3.311 335 C HA 0.970 5.430 4.460 0.000 0.000 0.325 335 C C -1.152 173.892 174.990 0.089 0.000 1.352 335 C CA -1.049 58.001 59.018 0.054 0.000 1.308 335 C CB 1.286 29.030 27.740 0.006 0.000 1.619 335 C HN 0.656 nan 8.230 nan 0.000 0.469 336 A N 0.985 123.879 122.820 0.123 0.000 2.599 336 A HA 0.940 5.260 4.320 0.000 0.000 0.294 336 A C -3.374 174.262 177.584 0.087 0.000 1.055 336 A CA -0.840 51.252 52.037 0.091 0.000 0.683 336 A CB 0.752 19.796 19.000 0.073 0.000 1.278 336 A HN 0.774 nan 8.150 nan 0.000 0.412 337 P HA 0.315 nan 4.420 nan 0.000 0.275 337 P C -0.208 177.110 177.300 0.031 0.000 1.228 337 P CA -0.074 63.012 63.100 -0.023 0.000 0.786 337 P CB 0.685 32.251 31.700 -0.222 0.000 0.927 338 V N 4.292 124.244 119.914 0.063 0.000 2.377 338 V HA -0.003 4.117 4.120 0.000 0.000 0.254 338 V C 0.776 176.902 176.094 0.052 0.000 1.060 338 V CA 0.200 62.540 62.300 0.066 0.000 1.068 338 V CB -1.127 30.752 31.823 0.093 0.000 1.113 338 V HN 0.337 nan 8.190 nan 0.000 0.484 339 L N 5.246 126.495 121.223 0.044 0.000 2.367 339 L HA 0.301 4.641 4.340 0.000 0.000 0.275 339 L C 1.045 177.948 176.870 0.056 0.000 1.129 339 L CA 0.132 55.009 54.840 0.061 0.000 0.839 339 L CB 1.199 43.299 42.059 0.068 0.000 1.133 339 L HN 0.764 nan 8.230 nan 0.000 0.453 340 S N 3.242 118.983 115.700 0.068 0.000 2.600 340 S HA 0.178 4.648 4.470 0.000 0.000 0.265 340 S C 1.180 175.806 174.600 0.044 0.000 1.325 340 S CA -0.778 57.455 58.200 0.054 0.000 1.002 340 S CB 1.002 64.239 63.200 0.062 0.000 0.921 340 S HN 0.559 nan 8.310 nan 0.000 0.554 341 M N 0.846 120.465 119.600 0.032 0.000 2.279 341 M HA -0.022 4.458 4.480 0.000 0.000 0.264 341 M C 1.993 178.312 176.300 0.031 0.000 1.062 341 M CA 1.493 56.809 55.300 0.028 0.000 1.099 341 M CB -1.675 30.936 32.600 0.019 0.000 1.394 341 M HN 0.909 nan 8.290 nan 0.000 0.426 342 K N 0.997 121.418 120.400 0.035 0.000 2.002 342 K HA -0.173 4.147 4.320 0.000 0.000 0.209 342 K C 1.746 178.369 176.600 0.038 0.000 1.048 342 K CA 1.591 57.899 56.287 0.034 0.000 0.930 342 K CB 0.037 32.559 32.500 0.035 0.000 0.714 342 K HN 0.368 nan 8.250 nan 0.000 0.438 343 E N 0.514 120.745 120.200 0.052 0.000 2.085 343 E HA -0.205 4.145 4.350 0.000 0.000 0.194 343 E C 2.095 178.724 176.600 0.049 0.000 0.994 343 E CA 1.557 57.994 56.400 0.061 0.000 0.801 343 E CB -0.163 29.600 29.700 0.105 0.000 0.743 343 E HN 0.351 nan 8.360 nan 0.000 0.453 344 I N 1.246 121.843 120.570 0.045 0.000 2.226 344 I HA -0.274 3.896 4.170 0.000 0.000 0.245 344 I C 2.653 178.784 176.117 0.024 0.000 1.100 344 I CA 1.319 62.639 61.300 0.034 0.000 1.374 344 I CB -0.299 37.720 38.000 0.031 0.000 1.057 344 I HN 0.124 nan 8.210 nan 0.000 0.413 345 S N 0.901 116.615 115.700 0.024 0.000 2.419 345 S HA -0.103 4.367 4.470 0.000 0.000 0.233 345 S C 1.747 176.354 174.600 0.012 0.000 1.016 345 S CA 1.023 59.234 58.200 0.019 0.000 0.974 345 S CB -0.557 62.657 63.200 0.024 0.000 0.786 345 S HN 0.474 nan 8.310 nan 0.000 0.492 346 L N 1.050 122.281 121.223 0.013 0.000 2.640 346 L HA 0.305 4.646 4.340 0.000 0.000 0.230 346 L C 0.690 177.561 176.870 0.002 0.000 1.123 346 L CA -0.145 54.699 54.840 0.006 0.000 0.900 346 L CB -0.149 41.914 42.059 0.007 0.000 1.146 346 L HN 0.272 nan 8.230 nan 0.000 0.484 347 D N 1.967 122.371 120.400 0.008 0.000 2.412 347 D HA 0.005 4.645 4.640 0.000 0.000 0.257 347 D C -1.637 174.661 176.300 -0.003 0.000 1.217 347 D CA -1.210 52.794 54.000 0.007 0.000 0.897 347 D CB 1.759 42.570 40.800 0.019 0.000 1.132 347 D HN -0.032 nan 8.370 nan 0.000 0.493 348 P HA -0.145 nan 4.420 nan 0.000 0.217 348 P C 1.472 178.763 177.300 -0.014 0.000 1.150 348 P CA 1.055 64.147 63.100 -0.013 0.000 0.832 348 P CB 0.126 31.818 31.700 -0.013 0.000 0.787 349 S N -0.893 114.802 115.700 -0.008 0.000 2.406 349 S HA -0.066 4.404 4.470 0.000 0.000 0.228 349 S C 1.900 176.491 174.600 -0.015 0.000 1.020 349 S CA 0.814 59.007 58.200 -0.010 0.000 0.965 349 S CB -1.556 61.642 63.200 -0.003 0.000 0.798 349 S HN 0.063 nan 8.310 nan 0.000 0.488 350 L N 0.548 121.764 121.223 -0.012 0.000 2.201 350 L HA 0.015 4.355 4.340 0.000 0.000 0.212 350 L C 3.049 179.900 176.870 -0.031 0.000 1.105 350 L CA 0.742 55.571 54.840 -0.017 0.000 0.775 350 L CB -0.404 41.650 42.059 -0.008 0.000 0.913 350 L HN 0.223 nan 8.230 nan 0.000 0.440 351 R N 0.222 120.703 120.500 -0.031 0.000 2.075 351 R HA -0.109 4.231 4.340 0.000 0.000 0.232 351 R C 2.150 178.421 176.300 -0.048 0.000 1.126 351 R CA 1.177 57.251 56.100 -0.043 0.000 0.963 351 R CB -0.682 29.596 30.300 -0.037 0.000 0.858 351 R HN 0.520 nan 8.270 nan 0.000 0.435 352 Q N 0.524 120.301 119.800 -0.039 0.000 2.084 352 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 352 Q C 1.926 177.898 176.000 -0.047 0.000 0.978 352 Q CA 1.925 57.704 55.803 -0.039 0.000 0.844 352 Q CB -0.144 28.576 28.738 -0.030 0.000 0.898 352 Q HN 0.393 nan 8.270 nan 0.000 0.426 353 S N -0.726 114.947 115.700 -0.045 0.000 2.561 353 S HA 0.089 4.559 4.470 0.000 0.000 0.225 353 S C 1.425 175.983 174.600 -0.068 0.000 0.977 353 S CA 0.469 58.638 58.200 -0.051 0.000 0.926 353 S CB 0.075 63.249 63.200 -0.042 0.000 0.769 353 S HN 0.544 nan 8.310 nan 0.000 0.533 354 G N 0.405 109.158 108.800 -0.077 0.000 2.160 354 G HA2 -0.279 3.681 3.960 0.000 0.000 0.251 354 G HA3 -0.279 3.681 3.960 0.000 0.000 0.251 354 G C 0.745 175.582 174.900 -0.105 0.000 1.008 354 G CA 0.476 45.512 45.100 -0.107 0.000 0.724 354 G HN 0.566 nan 8.290 nan 0.000 0.514 355 S N -1.621 114.037 115.700 -0.070 0.000 2.404 355 S HA 0.268 4.738 4.470 0.000 0.000 0.223 355 S C 1.064 175.641 174.600 -0.039 0.000 1.040 355 S CA 1.009 59.181 58.200 -0.046 0.000 0.957 355 S CB 0.505 63.689 63.200 -0.027 0.000 0.826 355 S HN 0.520 nan 8.310 nan 0.000 0.491 356 V N 2.722 122.610 119.914 -0.044 0.000 2.384 356 V HA 0.492 4.612 4.120 0.000 0.000 0.287 356 V C -0.741 175.309 176.094 -0.074 0.000 1.020 356 V CA -0.497 61.778 62.300 -0.041 0.000 0.850 356 V CB 1.528 33.339 31.823 -0.021 0.000 0.987 356 V HN 0.035 nan 8.190 nan 0.000 0.436 357 V N 4.082 123.936 119.914 -0.100 0.000 2.487 357 V HA 0.400 4.520 4.120 0.000 0.000 0.298 357 V C 0.011 176.000 176.094 -0.175 0.000 1.028 357 V CA -0.747 61.465 62.300 -0.147 0.000 0.860 357 V CB 1.856 33.555 31.823 -0.207 0.000 0.991 357 V HN 0.936 nan 8.190 nan 0.000 0.427 358 E N 3.547 123.651 120.200 -0.160 0.000 2.223 358 E HA 0.501 4.851 4.350 0.000 0.000 0.282 358 E C -1.275 175.183 176.600 -0.238 0.000 1.046 358 E CA -0.201 56.087 56.400 -0.186 0.000 0.857 358 E CB 1.310 30.944 29.700 -0.110 0.000 1.055 358 E HN 0.519 nan 8.360 nan 0.000 0.409 359 V N 4.321 123.997 119.914 -0.397 0.000 2.769 359 V HA 0.263 4.383 4.120 0.000 0.000 0.312 359 V C -0.504 175.454 176.094 -0.226 0.000 1.061 359 V CA -0.855 61.225 62.300 -0.366 0.000 0.931 359 V CB 2.026 33.497 31.823 -0.586 0.000 1.010 359 V HN 0.710 nan 8.190 nan 0.000 0.433 360 E N 2.345 122.518 120.200 -0.045 0.000 2.134 360 E HA 0.447 4.797 4.350 0.000 0.000 0.278 360 E C -0.874 175.824 176.600 0.163 0.000 0.959 360 E CA -0.506 55.932 56.400 0.064 0.000 0.783 360 E CB 1.849 31.573 29.700 0.040 0.000 1.095 360 E HN 0.541 nan 8.360 nan 0.000 0.399 361 Q N 3.965 123.918 119.800 0.254 0.000 2.256 361 Q HA 0.305 4.645 4.340 0.000 0.000 0.257 361 Q C -2.579 173.505 176.000 0.139 0.000 0.936 361 Q CA -2.432 53.520 55.803 0.248 0.000 0.903 361 Q CB 1.129 30.031 28.738 0.273 0.000 1.263 361 Q HN 0.146 nan 8.270 nan 0.000 0.440 362 P HA -0.012 nan 4.420 nan 0.000 0.265 362 P C 0.005 177.339 177.300 0.057 0.000 1.187 362 P CA 0.496 63.638 63.100 0.070 0.000 0.766 362 P CB 0.413 32.148 31.700 0.059 0.000 0.820 363 L N -0.604 120.645 121.223 0.044 0.000 3.417 363 L HA -0.381 3.959 4.340 0.000 0.000 0.368 363 L C 2.113 179.007 176.870 0.039 0.000 0.810 363 L CA 2.032 56.892 54.840 0.033 0.000 3.108 363 L CB -1.416 40.655 42.059 0.020 0.000 0.687 363 L HN 0.408 nan 8.230 nan 0.000 0.756 364 R N 1.254 121.783 120.500 0.050 0.000 2.075 364 R HA 0.206 4.546 4.340 0.000 0.000 0.226 364 R C 1.311 177.659 176.300 0.079 0.000 1.114 364 R CA 1.742 57.876 56.100 0.057 0.000 0.972 364 R CB 0.121 30.453 30.300 0.052 0.000 0.869 364 R HN 0.680 nan 8.270 nan 0.000 0.437 365 G N 0.882 109.740 108.800 0.097 0.000 2.488 365 G HA2 -0.308 3.652 3.960 0.000 0.000 0.237 365 G HA3 -0.308 3.652 3.960 0.000 0.000 0.237 365 G C -1.207 173.782 174.900 0.148 0.000 1.209 365 G CA 0.035 45.194 45.100 0.099 0.000 0.929 365 G HN 0.355 nan 8.290 nan 0.000 0.578 366 K N 0.723 121.190 120.400 0.112 0.000 2.401 366 K HA 0.530 4.850 4.320 0.000 0.000 0.278 366 K C -0.137 176.584 176.600 0.202 0.000 1.018 366 K CA 0.618 56.966 56.287 0.102 0.000 0.981 366 K CB 0.573 33.099 32.500 0.043 0.000 0.933 366 K HN 0.777 nan 8.250 nan 0.000 0.477 367 Y N -0.528 119.791 120.300 0.031 0.000 2.655 367 Y HA 0.575 5.125 4.550 0.000 0.000 0.336 367 Y C -1.526 174.392 175.900 0.030 0.000 1.154 367 Y CA -1.521 56.600 58.100 0.035 0.000 1.055 367 Y CB 0.941 39.430 38.460 0.048 0.000 1.295 367 Y HN 0.248 nan 8.280 nan 0.000 0.465 368 L N 2.057 123.311 121.223 0.052 0.000 2.325 368 L HA 0.761 5.101 4.340 0.000 0.000 0.278 368 L C -0.073 176.828 176.870 0.051 0.000 1.023 368 L CA -0.764 54.050 54.840 -0.043 0.000 0.811 368 L CB 2.049 44.120 42.059 0.020 0.000 1.249 368 L HN 0.928 nan 8.230 nan 0.000 0.431 369 T N 0.863 115.404 114.554 -0.022 0.000 2.883 369 T HA 0.516 4.866 4.350 0.000 0.000 0.296 369 T C -0.903 173.837 174.700 0.067 0.000 1.117 369 T CA -0.402 61.760 62.100 0.103 0.000 1.006 369 T CB 1.867 70.840 68.868 0.175 0.000 1.191 369 T HN 0.181 nan 8.240 nan 0.000 0.508 370 V N 3.500 123.488 119.914 0.123 0.000 2.508 370 V HA 0.500 4.620 4.120 0.000 0.000 0.281 370 V C 1.431 177.601 176.094 0.126 0.000 1.041 370 V CA 0.157 62.517 62.300 0.101 0.000 1.016 370 V CB 0.704 32.592 31.823 0.109 0.000 0.984 370 V HN 1.024 nan 8.190 nan 0.000 0.478 371 G N 2.708 111.498 108.800 -0.017 0.000 2.516 371 G HA2 0.175 4.135 3.960 0.000 0.000 0.276 371 G HA3 0.175 4.135 3.960 0.000 0.000 0.276 371 G C 0.063 174.921 174.900 -0.069 0.000 1.390 371 G CA -0.333 44.637 45.100 -0.217 0.000 1.050 371 G HN 0.827 nan 8.290 nan 0.000 0.519 372 C N 0.983 120.154 119.300 -0.214 0.000 2.624 372 C HA 0.410 4.870 4.460 0.000 0.000 0.397 372 C C -0.596 174.455 174.990 0.102 0.000 1.331 372 C CA -1.299 57.791 59.018 0.120 0.000 1.716 372 C CB 0.426 28.250 27.740 0.140 0.000 2.452 372 C HN 0.471 nan 8.230 nan 0.000 0.586 373 P HA -0.035 nan 4.420 nan 0.000 0.218 373 P C 0.465 177.771 177.300 0.011 0.000 1.152 373 P CA 1.048 64.186 63.100 0.063 0.000 0.826 373 P CB -0.097 31.647 31.700 0.073 0.000 0.790 374 M N -1.074 118.533 119.600 0.012 0.000 2.288 374 M HA 0.408 4.888 4.480 0.000 0.000 0.334 374 M C -0.419 175.712 176.300 -0.282 0.000 1.150 374 M CA -0.120 55.085 55.300 -0.159 0.000 1.118 374 M CB 0.525 32.982 32.600 -0.238 0.000 1.501 374 M HN -0.332 nan 8.290 nan 0.000 0.462 375 K N 2.903 123.084 120.400 -0.365 0.000 2.182 375 K HA 0.657 4.977 4.320 0.000 0.000 0.262 375 K C -1.447 174.889 176.600 -0.440 0.000 0.957 375 K CA -0.173 55.938 56.287 -0.294 0.000 0.842 375 K CB 1.299 33.708 32.500 -0.152 0.000 1.099 375 K HN 0.693 nan 8.250 nan 0.000 0.438 376 F N 0.142 120.028 119.950 -0.108 0.000 2.495 376 F HA 0.140 4.667 4.527 0.000 0.000 0.327 376 F C 1.613 177.382 175.800 -0.051 0.000 1.103 376 F CA -0.682 57.285 58.000 -0.054 0.000 0.949 376 F CB 1.884 40.880 39.000 -0.007 0.000 1.142 376 F HN 0.561 nan 8.300 nan 0.000 0.457 377 S N 0.914 116.707 115.700 0.156 0.000 2.489 377 S HA 0.054 4.524 4.470 0.000 0.000 0.228 377 S C 1.359 176.022 174.600 0.105 0.000 0.995 377 S CA 0.617 58.869 58.200 0.087 0.000 0.934 377 S CB -0.119 63.112 63.200 0.051 0.000 0.771 377 S HN 0.665 nan 8.310 nan 0.000 0.522 378 A N 0.307 123.230 122.820 0.171 0.000 2.430 378 A HA 0.646 4.966 4.320 0.000 0.000 0.243 378 A C 0.127 177.852 177.584 0.235 0.000 1.254 378 A CA -0.545 51.584 52.037 0.153 0.000 0.914 378 A CB -0.163 18.908 19.000 0.118 0.000 0.998 378 A HN 0.868 nan 8.150 nan 0.000 0.515 379 F N -2.527 117.433 119.950 0.017 0.000 2.708 379 F HA 0.575 5.102 4.527 0.000 0.000 0.309 379 F C -1.548 174.268 175.800 0.028 0.000 1.120 379 F CA -0.548 57.434 58.000 -0.031 0.000 0.978 379 F CB 0.664 39.582 39.000 -0.137 0.000 1.283 379 F HN -0.249 nan 8.300 nan 0.000 0.439 380 T N 4.601 118.922 114.554 -0.388 0.000 2.815 380 T HA 0.531 4.881 4.350 0.000 0.000 0.289 380 T C -2.757 171.737 174.700 -0.344 0.000 1.000 380 T CA -1.182 60.677 62.100 -0.402 0.000 0.958 380 T CB 1.446 70.218 68.868 -0.160 0.000 0.944 380 T HN 0.431 nan 8.240 nan 0.000 0.442 381 P HA 0.233 nan 4.420 nan 0.000 0.269 381 P C -0.743 176.466 177.300 -0.152 0.000 1.209 381 P CA -0.290 62.732 63.100 -0.130 0.000 0.776 381 P CB 0.460 32.050 31.700 -0.183 0.000 0.876 382 D N 2.396 122.755 120.400 -0.068 0.000 2.441 382 D HA 0.272 4.912 4.640 0.000 0.000 0.231 382 D C -0.670 175.555 176.300 -0.124 0.000 1.073 382 D CA -0.337 53.612 54.000 -0.085 0.000 0.850 382 D CB -0.046 40.752 40.800 -0.003 0.000 1.062 382 D HN 0.146 nan 8.370 nan 0.000 0.524 383 I N 3.744 124.167 120.570 -0.245 0.000 2.352 383 I HA 0.250 4.420 4.170 0.000 0.000 0.290 383 I C 0.839 176.928 176.117 -0.047 0.000 1.036 383 I CA -0.300 60.846 61.300 -0.257 0.000 1.336 383 I CB 0.832 38.526 38.000 -0.509 0.000 1.407 383 I HN 0.106 nan 8.210 nan 0.000 0.497 384 K N 4.063 124.523 120.400 0.100 0.000 2.331 384 K HA 0.772 5.092 4.320 0.000 0.000 0.238 384 K C -0.346 176.359 176.600 0.174 0.000 1.058 384 K CA -0.947 55.406 56.287 0.109 0.000 0.871 384 K CB 1.554 34.124 32.500 0.116 0.000 1.292 384 K HN 0.616 nan 8.250 nan 0.000 0.470 385 A N 0.643 123.567 122.820 0.173 0.000 2.492 385 A HA 0.407 4.727 4.320 0.000 0.000 0.236 385 A C -0.146 177.566 177.584 0.213 0.000 1.078 385 A CA 0.191 52.369 52.037 0.235 0.000 0.773 385 A CB -0.074 19.042 19.000 0.193 0.000 1.023 385 A HN 0.678 nan 8.150 nan 0.000 0.504 386 A N 2.023 124.969 122.820 0.211 0.000 2.302 386 A HA 0.699 5.019 4.320 0.000 0.000 0.285 386 A C -2.292 175.442 177.584 0.251 0.000 1.105 386 A CA -1.676 50.450 52.037 0.147 0.000 0.816 386 A CB 0.035 19.030 19.000 -0.007 0.000 1.067 386 A HN 0.687 nan 8.150 nan 0.000 0.489 387 P HA 0.281 nan 4.420 nan 0.000 0.278 387 P C -0.582 176.860 177.300 0.236 0.000 1.238 387 P CA -0.101 63.182 63.100 0.305 0.000 0.794 387 P CB 0.585 32.501 31.700 0.361 0.000 0.955 388 L N 2.237 123.522 121.223 0.103 0.000 2.439 388 L HA 0.114 4.454 4.340 0.000 0.000 0.269 388 L C 1.162 178.021 176.870 -0.018 0.000 1.179 388 L CA -0.898 53.944 54.840 0.003 0.000 0.828 388 L CB -0.091 41.951 42.059 -0.028 0.000 1.106 388 L HN 0.306 nan 8.230 nan 0.000 0.467 389 L N 3.096 124.272 121.223 -0.078 0.000 2.534 389 L HA 0.198 4.538 4.340 0.000 0.000 0.271 389 L C 1.075 177.928 176.870 -0.029 0.000 1.178 389 L CA 1.233 56.035 54.840 -0.064 0.000 0.907 389 L CB 0.075 42.075 42.059 -0.098 0.000 1.164 389 L HN 0.820 nan 8.230 nan 0.000 0.482 390 G N 2.822 111.624 108.800 0.003 0.000 2.166 390 G HA2 -0.368 3.592 3.960 0.000 0.000 0.260 390 G HA3 -0.368 3.592 3.960 0.000 0.000 0.260 390 G C 0.956 175.833 174.900 -0.039 0.000 0.986 390 G CA 0.743 45.844 45.100 0.002 0.000 0.683 390 G HN 0.804 nan 8.290 nan 0.000 0.527 391 E N -0.395 119.742 120.200 -0.104 0.000 2.171 391 E HA -0.199 4.151 4.350 0.000 0.000 0.197 391 E C 1.487 177.849 176.600 -0.396 0.000 0.997 391 E CA 1.341 57.563 56.400 -0.296 0.000 0.810 391 E CB -0.120 29.294 29.700 -0.476 0.000 0.738 391 E HN 0.819 nan 8.360 nan 0.000 0.467 392 H N -1.447 117.630 119.070 0.012 0.000 2.592 392 H HA 0.170 4.726 4.556 0.000 0.000 0.279 392 H C 1.461 176.791 175.328 0.003 0.000 1.089 392 H CA 0.312 56.365 56.048 0.010 0.000 1.150 392 H CB 0.672 30.441 29.762 0.011 0.000 1.575 392 H HN 0.071 nan 8.280 nan 0.000 0.547 393 T N 1.470 116.066 114.554 0.070 0.000 2.607 393 T HA -0.229 4.121 4.350 0.000 0.000 0.267 393 T C 2.445 177.164 174.700 0.031 0.000 1.049 393 T CA 1.818 63.940 62.100 0.037 0.000 1.162 393 T CB -0.217 68.656 68.868 0.008 0.000 0.863 393 T HN 0.512 nan 8.240 nan 0.000 0.424 394 A N 1.478 124.311 122.820 0.022 0.000 1.883 394 A HA 0.098 4.418 4.320 0.000 0.000 0.217 394 A C 2.690 180.302 177.584 0.046 0.000 1.186 394 A CA 2.111 54.162 52.037 0.024 0.000 0.624 394 A CB -1.276 17.732 19.000 0.013 0.000 0.822 394 A HN 0.539 nan 8.150 nan 0.000 0.444 395 A N -0.645 122.210 122.820 0.058 0.000 1.883 395 A HA -0.055 4.265 4.320 0.000 0.000 0.217 395 A C 2.264 179.888 177.584 0.066 0.000 1.186 395 A CA 1.987 54.065 52.037 0.068 0.000 0.624 395 A CB -1.036 18.020 19.000 0.093 0.000 0.822 395 A HN 0.428 nan 8.150 nan 0.000 0.444 396 V N 0.104 120.059 119.914 0.069 0.000 2.295 396 V HA -0.256 3.864 4.120 0.000 0.000 0.246 396 V C 2.581 178.724 176.094 0.082 0.000 1.049 396 V CA 1.977 64.310 62.300 0.056 0.000 1.024 396 V CB -0.776 31.070 31.823 0.039 0.000 0.648 396 V HN 0.576 nan 8.190 nan 0.000 0.447 397 L N -0.598 120.678 121.223 0.088 0.000 2.042 397 L HA -0.267 4.073 4.340 0.000 0.000 0.210 397 L C 2.659 179.660 176.870 0.218 0.000 1.076 397 L CA 1.724 56.664 54.840 0.166 0.000 0.749 397 L CB -0.658 41.429 42.059 0.046 0.000 0.893 397 L HN 0.371 nan 8.230 nan 0.000 0.432 398 Q N -0.086 119.789 119.800 0.126 0.000 2.084 398 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 398 Q C 2.119 178.158 176.000 0.066 0.000 0.978 398 Q CA 1.502 57.363 55.803 0.097 0.000 0.844 398 Q CB -0.079 28.698 28.738 0.064 0.000 0.898 398 Q HN 0.510 nan 8.270 nan 0.000 0.426 399 E N 0.548 120.782 120.200 0.057 0.000 2.118 399 E HA -0.173 4.177 4.350 0.000 0.000 0.195 399 E C 1.744 178.355 176.600 0.018 0.000 0.992 399 E CA 0.828 57.247 56.400 0.031 0.000 0.804 399 E CB -0.058 29.657 29.700 0.025 0.000 0.741 399 E HN 0.325 nan 8.360 nan 0.000 0.458 400 L N -0.808 120.441 121.223 0.044 0.000 2.465 400 L HA 0.016 4.356 4.340 0.000 0.000 0.224 400 L C 1.536 178.332 176.870 -0.124 0.000 1.145 400 L CA 0.670 55.505 54.840 -0.008 0.000 0.834 400 L CB -0.083 42.023 42.059 0.078 0.000 0.944 400 L HN 0.389 nan 8.230 nan 0.000 0.451 401 G N -1.893 106.859 108.800 -0.079 0.000 2.168 401 G HA2 -0.271 3.689 3.960 0.000 0.000 0.197 401 G HA3 -0.271 3.689 3.960 0.000 0.000 0.197 401 G C -0.008 174.804 174.900 -0.146 0.000 0.997 401 G CA -0.662 44.363 45.100 -0.125 0.000 0.658 401 G HN 0.214 nan 8.290 nan 0.000 0.513 402 Y N 2.512 122.815 120.300 0.005 0.000 2.425 402 Y HA 0.409 4.959 4.550 0.000 0.000 0.331 402 Y C 1.559 177.462 175.900 0.005 0.000 1.157 402 Y CA 0.441 58.545 58.100 0.006 0.000 1.372 402 Y CB 0.895 39.359 38.460 0.007 0.000 1.253 402 Y HN 0.377 nan 8.280 nan 0.000 0.536 403 S N 0.911 116.717 115.700 0.178 0.000 2.624 403 S HA 0.049 4.519 4.470 0.000 0.000 0.263 403 S C 0.663 175.317 174.600 0.090 0.000 1.287 403 S CA -0.691 57.569 58.200 0.100 0.000 0.990 403 S CB 0.908 64.152 63.200 0.072 0.000 0.950 403 S HN 0.680 nan 8.310 nan 0.000 0.561 404 D N 0.893 121.325 120.400 0.054 0.000 2.117 404 D HA -0.090 4.550 4.640 0.000 0.000 0.197 404 D C 1.348 177.663 176.300 0.025 0.000 0.987 404 D CA 1.366 55.387 54.000 0.034 0.000 0.829 404 D CB -0.479 40.334 40.800 0.022 0.000 0.961 404 D HN 0.603 nan 8.370 nan 0.000 0.460 405 D N 0.917 121.334 120.400 0.029 0.000 2.104 405 D HA -0.138 4.502 4.640 0.000 0.000 0.194 405 D C 1.972 178.287 176.300 0.024 0.000 0.994 405 D CA 0.844 54.858 54.000 0.022 0.000 0.830 405 D CB -0.315 40.500 40.800 0.026 0.000 0.959 405 D HN 0.368 nan 8.370 nan 0.000 0.452 406 E N 0.057 120.290 120.200 0.056 0.000 2.085 406 E HA -0.149 4.201 4.350 0.000 0.000 0.194 406 E C 2.309 178.888 176.600 -0.035 0.000 0.994 406 E CA 0.632 57.068 56.400 0.060 0.000 0.801 406 E CB -0.067 29.767 29.700 0.224 0.000 0.743 406 E HN 0.322 nan 8.360 nan 0.000 0.453 407 I N 0.730 121.282 120.570 -0.030 0.000 2.233 407 I HA -0.224 3.946 4.170 0.000 0.000 0.243 407 I C 2.493 178.572 176.117 -0.064 0.000 1.093 407 I CA 0.846 62.099 61.300 -0.077 0.000 1.380 407 I CB -0.263 37.716 38.000 -0.035 0.000 1.067 407 I HN 0.082 nan 8.210 nan 0.000 0.413 408 A N 0.791 123.588 122.820 -0.037 0.000 1.940 408 A HA -0.196 4.124 4.320 0.000 0.000 0.219 408 A C 2.519 180.072 177.584 -0.052 0.000 1.176 408 A CA 1.933 53.946 52.037 -0.040 0.000 0.631 408 A CB -0.820 18.166 19.000 -0.024 0.000 0.814 408 A HN 0.441 nan 8.150 nan 0.000 0.446 409 A N -0.676 122.117 122.820 -0.044 0.000 1.902 409 A HA -0.103 4.217 4.320 0.000 0.000 0.217 409 A C 2.243 179.785 177.584 -0.070 0.000 1.181 409 A CA 1.768 53.776 52.037 -0.047 0.000 0.623 409 A CB -0.512 18.474 19.000 -0.024 0.000 0.818 409 A HN 0.530 nan 8.150 nan 0.000 0.443 410 M N -0.901 118.646 119.600 -0.087 0.000 2.117 410 M HA -0.173 4.307 4.480 0.000 0.000 0.262 410 M C 2.254 178.495 176.300 -0.099 0.000 1.065 410 M CA 2.154 57.395 55.300 -0.099 0.000 1.114 410 M CB -0.265 32.248 32.600 -0.146 0.000 1.361 410 M HN 0.482 nan 8.290 nan 0.000 0.408 411 K N 0.358 120.698 120.400 -0.101 0.000 2.026 411 K HA -0.251 4.070 4.320 0.000 0.000 0.208 411 K C 2.032 178.506 176.600 -0.210 0.000 1.048 411 K CA 1.695 57.913 56.287 -0.115 0.000 0.929 411 K CB -0.166 32.285 32.500 -0.082 0.000 0.713 411 K HN 0.058 nan 8.250 nan 0.000 0.439 412 Q N 1.079 120.772 119.800 -0.180 0.000 2.152 412 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 412 Q C 0.810 176.618 176.000 -0.320 0.000 0.985 412 Q CA 2.150 57.820 55.803 -0.222 0.000 0.863 412 Q CB -0.210 28.458 28.738 -0.118 0.000 0.904 412 Q HN 0.514 nan 8.270 nan 0.000 0.422 413 N N -1.026 117.551 118.700 -0.206 0.000 2.322 413 N HA -0.022 4.718 4.740 0.000 0.000 0.194 413 N C -0.751 174.739 175.510 -0.035 0.000 1.126 413 N CA 0.195 53.179 53.050 -0.110 0.000 0.845 413 N CB 0.244 38.709 38.487 -0.037 0.000 0.976 413 N HN 0.293 nan 8.380 nan 0.000 0.475 414 H N -1.806 117.260 119.070 -0.007 0.000 2.861 414 H HA -0.188 4.368 4.556 0.000 0.000 0.289 414 H C 1.083 176.410 175.328 -0.001 0.000 1.176 414 H CA 0.651 56.697 56.048 -0.003 0.000 1.146 414 H CB -1.532 28.230 29.762 0.001 0.000 1.330 414 H HN 0.409 nan 8.280 nan 0.000 0.379 415 A N 0.282 123.133 122.820 0.051 0.000 2.067 415 A HA 0.258 4.578 4.320 0.000 0.000 0.217 415 A C 1.463 179.059 177.584 0.020 0.000 1.156 415 A CA 1.113 53.169 52.037 0.032 0.000 0.683 415 A CB 0.236 19.232 19.000 -0.007 0.000 0.808 415 A HN 0.514 nan 8.150 nan 0.000 0.455 416 I N 0.000 120.574 120.570 0.007 0.000 2.984 416 I HA 0.000 4.170 4.170 0.000 0.000 0.288 416 I CA 0.000 61.303 61.300 0.005 0.000 1.566 416 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 416 I HN 0.000 nan 8.210 nan 0.000 0.494