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 1hdz_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEVKKP FSIEDVEVAP PKAYEVRIKM VAVGICGTDD DATA SEQUENCE HVVSGNLVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKNPESNY CLKNDLGNPR GTLQDGTRRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVNVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSAVMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG RLDTMMASLL CCHEACGTSV IVGVPPASQN DATA SEQUENCE LSINPMLLLT GRTWKGAVYG GFKSKEGIPK LVADFMAKKF SLDALITHVL DATA SEQUENCE PFEKINEGFD LLHSGKSIRT VLTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 T N -1.482 113.050 114.554 -0.037 0.000 2.954 2 T HA 0.502 4.919 4.350 0.111 0.000 0.252 2 T C 0.751 175.411 174.700 -0.066 0.000 0.983 2 T CA 0.512 62.568 62.100 -0.073 0.000 0.941 2 T CB -0.182 68.610 68.868 -0.127 0.000 1.141 2 T HN 1.058 nan 8.240 nan 0.000 0.500 3 A N 1.494 124.290 122.820 -0.040 0.000 2.524 3 A HA 0.481 4.867 4.320 0.111 0.000 0.271 3 A C 1.718 179.279 177.584 -0.038 0.000 1.097 3 A CA 0.558 52.574 52.037 -0.034 0.000 0.791 3 A CB -1.483 17.505 19.000 -0.020 0.000 1.028 3 A HN 1.600 nan 8.150 nan 0.000 0.518 4 G N 2.088 110.862 108.800 -0.044 0.000 2.176 4 G HA2 -0.191 3.836 3.960 0.111 0.000 0.232 4 G HA3 -0.191 3.836 3.960 0.111 0.000 0.232 4 G C 0.116 174.989 174.900 -0.044 0.000 0.986 4 G CA 0.495 45.570 45.100 -0.041 0.000 0.643 4 G HN 0.850 nan 8.290 nan 0.000 0.522 5 K N -0.265 120.103 120.400 -0.054 0.000 2.295 5 K HA 0.737 5.124 4.320 0.111 0.000 0.239 5 K C 0.210 176.769 176.600 -0.067 0.000 0.991 5 K CA -1.007 55.248 56.287 -0.053 0.000 0.845 5 K CB 2.688 35.157 32.500 -0.052 0.000 1.197 5 K HN 0.005 nan 8.250 nan 0.000 0.441 6 V N 2.207 122.087 119.914 -0.057 0.000 2.924 6 V HA 0.179 4.365 4.120 0.111 0.000 0.305 6 V C 0.217 176.258 176.094 -0.087 0.000 1.073 6 V CA 0.004 62.268 62.300 -0.060 0.000 1.098 6 V CB 0.598 32.402 31.823 -0.031 0.000 1.000 6 V HN 0.512 nan 8.190 nan 0.000 0.484 7 I N 3.812 124.316 120.570 -0.111 0.000 2.693 7 I HA 0.502 4.739 4.170 0.111 0.000 0.303 7 I C -0.189 175.889 176.117 -0.064 0.000 1.025 7 I CA -0.921 60.279 61.300 -0.167 0.000 1.086 7 I CB 1.931 39.693 38.000 -0.397 0.000 1.268 7 I HN 0.379 nan 8.210 nan 0.000 0.440 8 K N 4.381 124.759 120.400 -0.037 0.000 2.292 8 K HA 0.653 5.039 4.320 0.111 0.000 0.257 8 K C -1.243 175.397 176.600 0.065 0.000 0.940 8 K CA -0.286 56.021 56.287 0.032 0.000 0.811 8 K CB 1.688 34.208 32.500 0.034 0.000 1.120 8 K HN 0.896 nan 8.250 nan 0.000 0.428 9 C N 0.736 120.108 119.300 0.120 0.000 3.314 9 C HA 0.602 5.128 4.460 0.111 0.000 0.344 9 C C -0.799 174.300 174.990 0.181 0.000 1.461 9 C CA -1.288 57.832 59.018 0.170 0.000 1.249 9 C CB 1.157 29.050 27.740 0.256 0.000 1.632 9 C HN 0.574 nan 8.230 nan 0.000 0.452 10 K N 0.992 121.524 120.400 0.220 0.000 2.126 10 K HA 0.825 5.211 4.320 0.111 0.000 0.257 10 K C -0.097 176.702 176.600 0.331 0.000 1.007 10 K CA 0.280 56.739 56.287 0.287 0.000 0.928 10 K CB 1.383 34.120 32.500 0.394 0.000 1.013 10 K HN 1.397 nan 8.250 nan 0.000 0.473 11 A N 0.100 123.149 122.820 0.383 0.000 2.594 11 A HA 0.604 4.990 4.320 0.111 0.000 0.296 11 A C -1.606 176.180 177.584 0.337 0.000 1.061 11 A CA -0.643 51.630 52.037 0.393 0.000 0.689 11 A CB 1.388 20.435 19.000 0.077 0.000 1.280 11 A HN 0.594 nan 8.150 nan 0.000 0.406 12 A N 1.091 124.108 122.820 0.329 0.000 2.252 12 A HA 0.640 5.026 4.320 0.111 0.000 0.309 12 A C -0.407 177.286 177.584 0.182 0.000 1.285 12 A CA -0.350 51.766 52.037 0.132 0.000 0.900 12 A CB 0.235 19.158 19.000 -0.127 0.000 1.157 12 A HN 1.377 nan 8.150 nan 0.000 0.536 13 V N 3.348 123.292 119.914 0.050 0.000 2.483 13 V HA 0.390 4.576 4.120 0.111 0.000 0.295 13 V C -0.362 175.539 176.094 -0.322 0.000 1.035 13 V CA -0.504 61.657 62.300 -0.231 0.000 0.896 13 V CB 1.539 33.061 31.823 -0.502 0.000 0.986 13 V HN 0.790 nan 8.190 nan 0.000 0.447 14 L N 3.864 124.823 121.223 -0.440 0.000 2.277 14 L HA 0.434 4.840 4.340 0.111 0.000 0.284 14 L C -0.093 176.517 176.870 -0.434 0.000 1.028 14 L CA 0.272 54.817 54.840 -0.491 0.000 0.835 14 L CB 1.005 42.732 42.059 -0.554 0.000 1.215 14 L HN 0.744 nan 8.230 nan 0.000 0.425 15 W N 2.185 123.413 121.300 -0.119 0.000 2.576 15 W HA 0.220 4.906 4.660 0.043 0.000 0.275 15 W C 0.548 177.027 176.519 -0.068 0.000 1.241 15 W CA -0.092 57.216 57.345 -0.061 0.000 1.328 15 W CB 0.482 29.915 29.460 -0.045 0.000 1.092 15 W HN 0.392 nan 8.180 nan 0.000 0.586 16 E N -0.848 119.391 120.200 0.065 0.000 2.393 16 E HA 0.292 4.709 4.350 0.111 0.000 0.273 16 E C -1.046 175.509 176.600 -0.075 0.000 0.918 16 E CA -0.864 55.544 56.400 0.014 0.000 0.773 16 E CB 3.040 32.759 29.700 0.031 0.000 1.275 16 E HN -0.438 nan 8.360 nan 0.000 0.451 17 V N 2.419 122.299 119.914 -0.057 0.000 2.811 17 V HA -0.003 4.184 4.120 0.111 0.000 0.302 17 V C 0.684 176.739 176.094 -0.065 0.000 1.063 17 V CA 0.456 62.712 62.300 -0.072 0.000 1.088 17 V CB 0.647 32.449 31.823 -0.035 0.000 0.982 17 V HN 0.766 nan 8.190 nan 0.000 0.485 18 K N 0.231 120.589 120.400 -0.071 0.000 3.130 18 K HA -0.208 4.178 4.320 0.111 0.000 0.282 18 K C -0.101 176.466 176.600 -0.055 0.000 1.145 18 K CA 0.835 57.094 56.287 -0.046 0.000 0.831 18 K CB -0.599 31.888 32.500 -0.022 0.000 1.226 18 K HN 0.470 nan 8.250 nan 0.000 0.478 19 K N 0.159 120.497 120.400 -0.103 0.000 2.281 19 K HA 0.466 4.853 4.320 0.111 0.000 0.242 19 K C -2.547 173.957 176.600 -0.159 0.000 0.971 19 K CA -2.294 53.939 56.287 -0.091 0.000 0.834 19 K CB 1.018 33.481 32.500 -0.062 0.000 1.181 19 K HN -0.268 nan 8.250 nan 0.000 0.435 20 P HA 0.148 nan 4.420 nan 0.000 0.272 20 P C -0.591 176.621 177.300 -0.147 0.000 1.240 20 P CA -0.118 62.931 63.100 -0.085 0.000 0.791 20 P CB 0.324 32.017 31.700 -0.011 0.000 0.978 21 F N -0.364 119.479 119.950 -0.178 0.000 2.406 21 F HA 0.341 4.929 4.527 0.103 0.000 0.327 21 F C 1.258 176.996 175.800 -0.103 0.000 1.153 21 F CA 0.524 58.414 58.000 -0.183 0.000 1.218 21 F CB 0.609 39.431 39.000 -0.296 0.000 1.215 21 F HN 0.071 nan 8.300 nan 0.000 0.570 22 S N 2.219 118.008 115.700 0.149 0.000 2.659 22 S HA 0.551 5.087 4.470 0.111 0.000 0.312 22 S C -0.775 173.884 174.600 0.097 0.000 1.114 22 S CA -0.624 57.657 58.200 0.136 0.000 1.063 22 S CB 0.151 63.518 63.200 0.277 0.000 0.996 22 S HN 0.382 nan 8.310 nan 0.000 0.478 23 I N 5.229 125.807 120.570 0.013 0.000 2.421 23 I HA 0.269 4.506 4.170 0.111 0.000 0.291 23 I C 0.661 176.829 176.117 0.085 0.000 1.089 23 I CA 0.618 61.913 61.300 -0.009 0.000 1.354 23 I CB 0.369 38.291 38.000 -0.131 0.000 1.413 23 I HN 0.558 nan 8.210 nan 0.000 0.513 24 E N 4.277 124.561 120.200 0.139 0.000 2.339 24 E HA 0.404 4.820 4.350 0.111 0.000 0.262 24 E C -1.216 175.479 176.600 0.158 0.000 0.934 24 E CA -0.951 55.547 56.400 0.163 0.000 0.802 24 E CB 1.657 31.498 29.700 0.235 0.000 1.275 24 E HN 0.386 nan 8.360 nan 0.000 0.427 25 D N 0.683 121.169 120.400 0.144 0.000 2.225 25 D HA 0.325 5.031 4.640 0.111 0.000 0.248 25 D C -0.672 175.713 176.300 0.141 0.000 1.096 25 D CA -0.106 53.974 54.000 0.133 0.000 0.863 25 D CB 1.283 42.147 40.800 0.106 0.000 1.156 25 D HN 0.184 nan 8.370 nan 0.000 0.450 26 V N -0.646 119.352 119.914 0.141 0.000 3.078 26 V HA 0.682 4.869 4.120 0.111 0.000 0.311 26 V C -0.841 175.342 176.094 0.147 0.000 1.138 26 V CA -1.015 61.376 62.300 0.151 0.000 1.007 26 V CB 2.148 34.060 31.823 0.148 0.000 1.045 26 V HN 0.331 nan 8.190 nan 0.000 0.432 27 E N 1.123 121.413 120.200 0.149 0.000 2.183 27 E HA 0.708 5.124 4.350 0.111 0.000 0.271 27 E C -1.173 175.514 176.600 0.145 0.000 0.919 27 E CA -0.642 55.824 56.400 0.109 0.000 0.781 27 E CB 2.246 31.989 29.700 0.072 0.000 1.140 27 E HN 0.655 nan 8.360 nan 0.000 0.402 28 V N 2.658 122.628 119.914 0.094 0.000 2.350 28 V HA 0.525 4.711 4.120 0.111 0.000 0.285 28 V C 0.155 176.216 176.094 -0.054 0.000 1.014 28 V CA -0.900 61.426 62.300 0.043 0.000 0.831 28 V CB 1.125 33.016 31.823 0.114 0.000 1.000 28 V HN 0.854 nan 8.190 nan 0.000 0.433 29 A N 8.606 131.370 122.820 -0.092 0.000 2.406 29 A HA 0.603 4.990 4.320 0.111 0.000 0.243 29 A C -1.944 175.591 177.584 -0.081 0.000 1.082 29 A CA -0.840 51.151 52.037 -0.076 0.000 0.786 29 A CB -0.119 18.837 19.000 -0.072 0.000 1.029 29 A HN 0.633 nan 8.150 nan 0.000 0.495 30 P HA 0.225 nan 4.420 nan 0.000 0.274 30 P C -2.710 174.558 177.300 -0.053 0.000 1.246 30 P CA -1.359 61.705 63.100 -0.060 0.000 0.795 30 P CB -0.393 31.274 31.700 -0.054 0.000 1.006 31 P HA 0.079 nan 4.420 nan 0.000 0.267 31 P C 0.049 177.321 177.300 -0.046 0.000 1.205 31 P CA 0.476 63.554 63.100 -0.037 0.000 0.765 31 P CB 0.749 32.433 31.700 -0.027 0.000 0.828 32 K N 1.730 122.105 120.400 -0.042 0.000 2.583 32 K HA 0.495 4.882 4.320 0.111 0.000 0.266 32 K C 0.707 177.258 176.600 -0.082 0.000 1.037 32 K CA -0.709 55.548 56.287 -0.050 0.000 0.996 32 K CB 0.259 32.742 32.500 -0.029 0.000 1.307 32 K HN 0.487 nan 8.250 nan 0.000 0.502 33 A N 0.215 122.954 122.820 -0.135 0.000 2.425 33 A HA 0.106 4.492 4.320 0.111 0.000 0.242 33 A C -0.583 176.844 177.584 -0.262 0.000 1.077 33 A CA 0.093 51.922 52.037 -0.347 0.000 0.781 33 A CB -0.659 17.999 19.000 -0.570 0.000 1.020 33 A HN 0.748 nan 8.150 nan 0.000 0.494 34 Y N -1.748 118.544 120.300 -0.013 0.000 4.324 34 Y HA -0.220 4.396 4.550 0.110 0.000 0.224 34 Y C 0.388 176.281 175.900 -0.011 0.000 1.113 34 Y CA 1.358 59.451 58.100 -0.012 0.000 1.887 34 Y CB -2.366 36.085 38.460 -0.015 0.000 1.602 34 Y HN 0.786 nan 8.280 nan 0.000 0.654 35 E N -0.913 119.319 120.200 0.055 0.000 2.359 35 E HA 0.835 5.252 4.350 0.111 0.000 0.266 35 E C -0.850 175.763 176.600 0.022 0.000 0.920 35 E CA -1.259 55.165 56.400 0.040 0.000 0.788 35 E CB 2.995 32.705 29.700 0.017 0.000 1.279 35 E HN -0.093 nan 8.360 nan 0.000 0.438 36 V N 1.323 121.255 119.914 0.030 0.000 2.760 36 V HA 0.413 4.599 4.120 0.111 0.000 0.309 36 V C -0.839 175.278 176.094 0.039 0.000 1.077 36 V CA -0.727 61.590 62.300 0.029 0.000 0.910 36 V CB 2.193 34.038 31.823 0.036 0.000 1.008 36 V HN 0.529 nan 8.190 nan 0.000 0.424 37 R N 3.512 124.038 120.500 0.044 0.000 2.445 37 R HA 0.818 5.224 4.340 0.111 0.000 0.308 37 R C -1.379 174.979 176.300 0.097 0.000 0.961 37 R CA -0.339 55.808 56.100 0.078 0.000 0.862 37 R CB 1.302 31.645 30.300 0.071 0.000 1.144 37 R HN 0.696 nan 8.270 nan 0.000 0.447 38 I N 2.568 123.196 120.570 0.096 0.000 2.740 38 I HA 0.356 4.592 4.170 0.111 0.000 0.303 38 I C -0.485 175.571 176.117 -0.102 0.000 1.044 38 I CA -1.055 60.251 61.300 0.010 0.000 1.064 38 I CB 2.041 40.030 38.000 -0.019 0.000 1.249 38 I HN 0.318 nan 8.210 nan 0.000 0.433 39 K N 5.929 126.167 120.400 -0.269 0.000 2.316 39 K HA 0.378 4.764 4.320 0.111 0.000 0.267 39 K C -0.905 175.370 176.600 -0.543 0.000 1.025 39 K CA -0.693 55.197 56.287 -0.662 0.000 0.896 39 K CB 0.927 33.118 32.500 -0.515 0.000 1.124 39 K HN 0.490 nan 8.250 nan 0.000 0.451 40 M N 4.817 123.961 119.600 -0.759 0.000 2.268 40 M HA 0.002 4.549 4.480 0.111 0.000 0.349 40 M C 1.019 176.924 176.300 -0.659 0.000 1.485 40 M CA 0.183 54.977 55.300 -0.845 0.000 1.094 40 M CB 0.616 32.260 32.600 -1.594 0.000 1.843 40 M HN 0.310 nan 8.290 nan 0.000 0.460 41 V N 2.532 122.314 119.914 -0.220 0.000 2.922 41 V HA 0.321 4.508 4.120 0.111 0.000 0.242 41 V C 0.676 176.915 176.094 0.242 0.000 1.094 41 V CA 0.890 63.197 62.300 0.012 0.000 1.106 41 V CB 0.304 32.113 31.823 -0.023 0.000 0.799 41 V HN 0.899 nan 8.190 nan 0.000 0.474 42 A N -0.526 122.419 122.820 0.208 0.000 2.547 42 A HA 0.754 5.140 4.320 0.111 0.000 0.297 42 A C -1.491 176.228 177.584 0.226 0.000 1.056 42 A CA -0.332 51.840 52.037 0.224 0.000 0.688 42 A CB 2.088 21.140 19.000 0.087 0.000 1.282 42 A HN -0.019 nan 8.150 nan 0.000 0.400 43 V N 0.679 120.741 119.914 0.247 0.000 2.841 43 V HA 0.783 4.969 4.120 0.111 0.000 0.310 43 V C 0.599 176.782 176.094 0.148 0.000 1.090 43 V CA -0.082 62.361 62.300 0.238 0.000 0.930 43 V CB 2.293 34.393 31.823 0.462 0.000 1.014 43 V HN 1.445 nan 8.190 nan 0.000 0.425 44 G N 2.752 111.604 108.800 0.087 0.000 2.389 44 G HA2 0.715 4.741 3.960 0.111 0.000 0.328 44 G HA3 0.715 4.741 3.960 0.111 0.000 0.328 44 G C -0.776 174.148 174.900 0.040 0.000 1.133 44 G CA -0.672 44.445 45.100 0.028 0.000 0.891 44 G HN 0.621 nan 8.290 nan 0.000 0.485 45 I N 1.035 121.583 120.570 -0.036 0.000 2.352 45 I HA 0.206 4.442 4.170 0.111 0.000 0.290 45 I C 0.321 176.346 176.117 -0.154 0.000 1.036 45 I CA -0.323 60.916 61.300 -0.102 0.000 1.336 45 I CB 1.030 38.753 38.000 -0.461 0.000 1.407 45 I HN 0.338 nan 8.210 nan 0.000 0.497 46 C N 4.758 123.992 119.300 -0.109 0.000 2.397 46 C HA 0.577 5.103 4.460 0.111 0.000 0.343 46 C C 1.825 176.782 174.990 -0.055 0.000 1.188 46 C CA -0.275 58.685 59.018 -0.095 0.000 1.992 46 C CB 0.932 28.580 27.740 -0.154 0.000 2.358 46 C HN 1.008 nan 8.230 nan 0.000 0.518 47 G N 2.290 111.035 108.800 -0.093 0.000 2.462 47 G HA2 -0.135 3.891 3.960 0.111 0.000 0.220 47 G HA3 -0.135 3.891 3.960 0.111 0.000 0.220 47 G C 1.301 175.908 174.900 -0.489 0.000 1.121 47 G CA 1.691 46.657 45.100 -0.223 0.000 0.758 47 G HN 0.836 nan 8.290 nan 0.000 0.559 48 T N 1.195 115.627 114.554 -0.202 0.000 2.720 48 T HA -0.107 4.309 4.350 0.111 0.000 0.268 48 T C 1.942 176.712 174.700 0.117 0.000 1.037 48 T CA 1.429 63.509 62.100 -0.034 0.000 1.144 48 T CB -0.241 68.654 68.868 0.046 0.000 0.864 48 T HN 0.246 nan 8.240 nan 0.000 0.444 49 D N 1.029 121.557 120.400 0.213 0.000 2.117 49 D HA -0.099 4.607 4.640 0.111 0.000 0.197 49 D C 1.902 178.389 176.300 0.311 0.000 0.987 49 D CA 1.159 55.295 54.000 0.227 0.000 0.829 49 D CB -0.462 40.578 40.800 0.400 0.000 0.961 49 D HN 0.391 nan 8.370 nan 0.000 0.460 50 D N -0.571 120.034 120.400 0.342 0.000 2.178 50 D HA -0.146 4.561 4.640 0.111 0.000 0.202 50 D C 1.804 178.254 176.300 0.250 0.000 0.974 50 D CA 0.826 55.069 54.000 0.406 0.000 0.841 50 D CB 0.187 41.181 40.800 0.323 0.000 0.953 50 D HN 0.164 nan 8.370 nan 0.000 0.478 51 H N -0.765 118.419 119.070 0.189 0.000 2.423 51 H HA -0.020 4.603 4.556 0.111 0.000 0.297 51 H C 2.233 177.612 175.328 0.085 0.000 1.075 51 H CA 0.676 56.798 56.048 0.124 0.000 1.342 51 H CB -0.446 29.386 29.762 0.116 0.000 1.395 51 H HN 0.139 nan 8.280 nan 0.000 0.530 52 V N 0.268 120.282 119.914 0.166 0.000 2.358 52 V HA -0.169 4.018 4.120 0.111 0.000 0.246 52 V C 2.687 178.773 176.094 -0.014 0.000 1.047 52 V CA 1.080 63.407 62.300 0.045 0.000 1.035 52 V CB -0.619 31.139 31.823 -0.109 0.000 0.658 52 V HN 0.180 nan 8.190 nan 0.000 0.452 53 V N 1.259 121.166 119.914 -0.012 0.000 2.295 53 V HA -0.234 3.952 4.120 0.111 0.000 0.246 53 V C 2.601 178.689 176.094 -0.010 0.000 1.049 53 V CA 2.419 64.670 62.300 -0.081 0.000 1.024 53 V CB -0.922 30.880 31.823 -0.034 0.000 0.648 53 V HN 0.750 nan 8.190 nan 0.000 0.447 54 S N -0.267 115.475 115.700 0.069 0.000 2.481 54 S HA 0.183 4.720 4.470 0.111 0.000 0.231 54 S C 1.671 176.293 174.600 0.037 0.000 0.996 54 S CA 0.912 59.147 58.200 0.057 0.000 0.942 54 S CB 0.389 63.644 63.200 0.091 0.000 0.768 54 S HN 1.203 nan 8.310 nan 0.000 0.520 55 G N 1.539 110.362 108.800 0.039 0.000 2.179 55 G HA2 -0.231 3.795 3.960 0.111 0.000 0.220 55 G HA3 -0.231 3.795 3.960 0.111 0.000 0.220 55 G C 0.667 175.586 174.900 0.031 0.000 0.990 55 G CA 0.155 45.270 45.100 0.025 0.000 0.646 55 G HN 0.458 nan 8.290 nan 0.000 0.517 56 N N -0.406 118.324 118.700 0.049 0.000 2.416 56 N HA 0.167 4.974 4.740 0.111 0.000 0.177 56 N C 0.623 176.149 175.510 0.028 0.000 1.036 56 N CA 1.025 54.083 53.050 0.014 0.000 0.901 56 N CB 0.340 38.802 38.487 -0.042 0.000 0.976 56 N HN 0.671 nan 8.380 nan 0.000 0.444 57 L N 1.162 122.438 121.223 0.088 0.000 2.372 57 L HA 0.395 4.801 4.340 0.111 0.000 0.274 57 L C -0.567 176.363 176.870 0.100 0.000 0.988 57 L CA -1.179 53.724 54.840 0.106 0.000 0.833 57 L CB 1.548 43.723 42.059 0.193 0.000 1.236 57 L HN -0.105 nan 8.230 nan 0.000 0.410 58 V N 2.305 122.259 119.914 0.067 0.000 2.583 58 V HA 0.800 4.987 4.120 0.111 0.000 0.287 58 V C -0.012 176.123 176.094 0.070 0.000 1.051 58 V CA 0.274 62.605 62.300 0.052 0.000 1.010 58 V CB 1.043 32.882 31.823 0.026 0.000 0.988 58 V HN 0.971 nan 8.190 nan 0.000 0.478 59 T N 4.847 119.439 114.554 0.063 0.000 2.894 59 T HA 0.603 5.019 4.350 0.111 0.000 0.309 59 T C -3.011 171.675 174.700 -0.022 0.000 1.208 59 T CA -1.176 60.963 62.100 0.066 0.000 1.016 59 T CB 1.997 70.995 68.868 0.216 0.000 1.192 59 T HN 0.787 nan 8.240 nan 0.000 0.491 60 P HA 0.258 nan 4.420 nan 0.000 0.261 60 P C -0.651 176.534 177.300 -0.191 0.000 1.203 60 P CA -0.047 62.875 63.100 -0.296 0.000 0.767 60 P CB 0.137 31.379 31.700 -0.764 0.000 0.785 61 L N 6.070 127.287 121.223 -0.010 0.000 2.421 61 L HA 0.433 4.839 4.340 0.111 0.000 0.263 61 L C -1.597 175.404 176.870 0.218 0.000 1.122 61 L CA -2.047 52.837 54.840 0.074 0.000 0.804 61 L CB 0.779 42.860 42.059 0.036 0.000 1.150 61 L HN 0.252 nan 8.230 nan 0.000 0.457 62 P HA 0.205 nan 4.420 nan 0.000 0.276 62 P C -1.123 176.145 177.300 -0.053 0.000 1.244 62 P CA -0.191 62.852 63.100 -0.096 0.000 0.801 62 P CB 2.248 33.707 31.700 -0.402 0.000 1.006 63 V N 2.762 122.569 119.914 -0.178 0.000 3.012 63 V HA 0.426 4.612 4.120 0.111 0.000 0.307 63 V C -0.910 175.098 176.094 -0.143 0.000 1.166 63 V CA -1.014 61.244 62.300 -0.069 0.000 0.974 63 V CB 2.184 34.005 31.823 -0.002 0.000 1.040 63 V HN 0.358 nan 8.190 nan 0.000 0.428 64 I N 6.748 127.251 120.570 -0.111 0.000 2.307 64 I HA 0.358 4.594 4.170 0.111 0.000 0.289 64 I C 0.292 176.402 176.117 -0.011 0.000 1.021 64 I CA -0.187 61.043 61.300 -0.117 0.000 1.224 64 I CB 1.257 39.011 38.000 -0.409 0.000 1.376 64 I HN 0.496 nan 8.210 nan 0.000 0.470 65 L N 5.222 126.459 121.223 0.024 0.000 2.598 65 L HA 0.652 5.058 4.340 0.111 0.000 0.202 65 L C 0.751 177.387 176.870 -0.391 0.000 1.190 65 L CA -0.428 54.279 54.840 -0.222 0.000 0.869 65 L CB 0.109 42.064 42.059 -0.174 0.000 1.529 65 L HN 0.766 nan 8.230 nan 0.000 0.520 66 G N -0.300 107.983 108.800 -0.862 0.000 2.895 66 G HA2 -0.066 3.960 3.960 0.111 0.000 0.686 66 G HA3 -0.066 3.960 3.960 0.111 0.000 0.686 66 G C -0.411 174.436 174.900 -0.089 0.000 1.108 66 G CA -0.065 44.369 45.100 -1.111 0.000 0.761 66 G HN 1.105 nan 8.290 nan 0.000 0.611 67 H N -0.369 118.599 119.070 -0.170 0.000 3.861 67 H HA 0.211 4.832 4.556 0.109 0.000 0.266 67 H C 0.280 175.603 175.328 -0.008 0.000 1.134 67 H CA 0.460 56.494 56.048 -0.023 0.000 1.195 67 H CB 0.348 30.095 29.762 -0.026 0.000 1.552 67 H HN 0.665 nan 8.280 nan 0.000 0.840 68 E N 1.777 121.754 120.200 -0.372 0.000 2.028 68 E HA 0.616 5.033 4.350 0.111 0.000 0.266 68 E C -0.900 175.674 176.600 -0.043 0.000 0.962 68 E CA -0.415 55.864 56.400 -0.202 0.000 0.784 68 E CB 0.425 29.940 29.700 -0.308 0.000 1.114 68 E HN 0.497 nan 8.360 nan 0.000 0.414 69 A N 2.844 125.676 122.820 0.020 0.000 2.599 69 A HA 0.857 5.244 4.320 0.111 0.000 0.290 69 A C -1.627 175.969 177.584 0.021 0.000 1.101 69 A CA -0.279 51.778 52.037 0.035 0.000 0.674 69 A CB 1.611 20.638 19.000 0.046 0.000 1.277 69 A HN 0.581 nan 8.150 nan 0.000 0.419 70 A N -0.577 122.245 122.820 0.003 0.000 2.422 70 A HA 0.947 5.334 4.320 0.111 0.000 0.302 70 A C -0.048 177.506 177.584 -0.049 0.000 1.041 70 A CA 0.072 52.097 52.037 -0.021 0.000 0.708 70 A CB 1.519 20.499 19.000 -0.033 0.000 1.257 70 A HN 2.471 nan 8.150 nan 0.000 0.414 71 G N -0.028 108.734 108.800 -0.064 0.000 2.721 71 G HA2 0.603 4.629 3.960 0.111 0.000 0.296 71 G HA3 0.603 4.629 3.960 0.111 0.000 0.296 71 G C -1.566 173.287 174.900 -0.078 0.000 1.383 71 G CA -0.577 44.460 45.100 -0.106 0.000 0.788 71 G HN 0.695 nan 8.290 nan 0.000 0.500 72 I N 0.112 120.627 120.570 -0.092 0.000 2.493 72 I HA 0.372 4.608 4.170 0.111 0.000 0.298 72 I C 0.049 176.142 176.117 -0.040 0.000 0.998 72 I CA -0.980 60.288 61.300 -0.054 0.000 1.137 72 I CB 2.316 40.287 38.000 -0.049 0.000 1.310 72 I HN 0.132 nan 8.210 nan 0.000 0.445 73 V N 6.068 125.974 119.914 -0.012 0.000 2.470 73 V HA 0.011 4.198 4.120 0.111 0.000 0.276 73 V C 1.182 177.292 176.094 0.027 0.000 1.040 73 V CA 0.241 62.547 62.300 0.009 0.000 1.008 73 V CB 0.885 32.715 31.823 0.011 0.000 0.990 73 V HN 0.834 nan 8.190 nan 0.000 0.477 74 E N 3.557 123.793 120.200 0.061 0.000 2.042 74 E HA -0.004 4.413 4.350 0.111 0.000 0.189 74 E C 0.605 177.236 176.600 0.053 0.000 0.974 74 E CA 1.057 57.514 56.400 0.094 0.000 0.806 74 E CB 0.641 30.475 29.700 0.222 0.000 0.769 74 E HN 0.790 nan 8.360 nan 0.000 0.451 75 S N -0.368 115.357 115.700 0.041 0.000 2.579 75 S HA 0.590 5.126 4.470 0.111 0.000 0.272 75 S C -0.429 174.176 174.600 0.008 0.000 1.141 75 S CA -0.605 57.604 58.200 0.014 0.000 0.843 75 S CB 1.954 65.153 63.200 -0.000 0.000 1.122 75 S HN 0.138 nan 8.310 nan 0.000 0.468 76 V N -1.261 118.649 119.914 -0.007 0.000 2.914 76 V HA 1.008 5.194 4.120 0.111 0.000 0.314 76 V C 0.535 176.606 176.094 -0.038 0.000 1.084 76 V CA -0.357 61.935 62.300 -0.013 0.000 0.963 76 V CB 1.082 32.900 31.823 -0.009 0.000 1.025 76 V HN 1.272 nan 8.190 nan 0.000 0.432 77 G N 1.695 110.461 108.800 -0.056 0.000 2.588 77 G HA2 0.520 4.546 3.960 0.111 0.000 0.278 77 G HA3 0.520 4.546 3.960 0.111 0.000 0.278 77 G C -0.299 174.515 174.900 -0.144 0.000 1.307 77 G CA -0.630 44.413 45.100 -0.097 0.000 1.016 77 G HN 0.927 nan 8.290 nan 0.000 0.503 78 E N -1.202 118.878 120.200 -0.200 0.000 2.392 78 E HA 0.413 4.830 4.350 0.111 0.000 0.259 78 E C 1.210 177.569 176.600 -0.402 0.000 1.108 78 E CA 0.640 56.902 56.400 -0.230 0.000 0.916 78 E CB 0.678 30.249 29.700 -0.215 0.000 0.989 78 E HN 0.931 nan 8.360 nan 0.000 0.432 79 G N 0.477 109.097 108.800 -0.300 0.000 2.458 79 G HA2 -0.337 3.689 3.960 0.111 0.000 0.237 79 G HA3 -0.337 3.689 3.960 0.111 0.000 0.237 79 G C 0.374 175.251 174.900 -0.038 0.000 1.113 79 G CA 0.110 45.042 45.100 -0.279 0.000 0.655 79 G HN 0.470 nan 8.290 nan 0.000 0.513 80 V N 3.160 123.034 119.914 -0.067 0.000 2.479 80 V HA 0.270 4.457 4.120 0.111 0.000 0.284 80 V C 1.875 177.989 176.094 0.032 0.000 0.981 80 V CA 1.809 64.130 62.300 0.035 0.000 1.139 80 V CB 0.466 32.291 31.823 0.004 0.000 0.947 80 V HN 0.835 nan 8.190 nan 0.000 0.468 81 T N -0.072 114.517 114.554 0.058 0.000 3.015 81 T HA -0.070 4.346 4.350 0.111 0.000 0.250 81 T C 1.695 176.413 174.700 0.030 0.000 1.057 81 T CA 0.624 62.748 62.100 0.039 0.000 1.066 81 T CB -0.004 68.893 68.868 0.048 0.000 0.959 81 T HN 0.712 nan 8.240 nan 0.000 0.488 82 T N 0.582 115.157 114.554 0.035 0.000 3.043 82 T HA 0.250 4.666 4.350 0.111 0.000 0.263 82 T C 0.635 175.347 174.700 0.021 0.000 1.094 82 T CA -0.003 62.113 62.100 0.027 0.000 1.127 82 T CB -0.494 68.392 68.868 0.029 0.000 0.905 82 T HN 0.298 nan 8.240 nan 0.000 0.490 83 V N 0.130 120.057 119.914 0.022 0.000 2.864 83 V HA 0.702 4.888 4.120 0.111 0.000 0.314 83 V C -0.566 175.535 176.094 0.011 0.000 1.073 83 V CA -1.326 60.984 62.300 0.016 0.000 0.956 83 V CB 2.029 33.864 31.823 0.019 0.000 1.023 83 V HN 0.197 nan 8.190 nan 0.000 0.435 84 K N 2.565 122.970 120.400 0.008 0.000 2.426 84 K HA 0.624 5.010 4.320 0.111 0.000 0.251 84 K C -2.946 173.658 176.600 0.006 0.000 0.941 84 K CA -2.060 54.230 56.287 0.005 0.000 0.808 84 K CB 2.795 35.298 32.500 0.004 0.000 1.265 84 K HN 0.395 nan 8.250 nan 0.000 0.432 85 P HA 0.045 nan 4.420 nan 0.000 0.268 85 P C 0.256 177.560 177.300 0.007 0.000 1.208 85 P CA 0.858 63.964 63.100 0.009 0.000 0.777 85 P CB 0.650 32.355 31.700 0.010 0.000 0.875 86 G N 0.734 109.538 108.800 0.007 0.000 2.304 86 G HA2 -0.215 3.812 3.960 0.111 0.000 0.252 86 G HA3 -0.215 3.812 3.960 0.111 0.000 0.252 86 G C -0.026 174.874 174.900 -0.001 0.000 1.014 86 G CA -0.073 45.029 45.100 0.003 0.000 0.619 86 G HN 0.532 nan 8.290 nan 0.000 0.525 87 D N 1.757 122.157 120.400 -0.000 0.000 2.424 87 D HA 0.371 5.078 4.640 0.111 0.000 0.244 87 D C 0.804 177.100 176.300 -0.007 0.000 1.134 87 D CA 0.395 54.394 54.000 -0.002 0.000 0.881 87 D CB 0.710 41.511 40.800 0.002 0.000 1.191 87 D HN 0.382 nan 8.370 nan 0.000 0.445 88 K N 0.824 121.219 120.400 -0.009 0.000 2.270 88 K HA 0.413 4.799 4.320 0.111 0.000 0.276 88 K C -0.183 176.410 176.600 -0.012 0.000 1.023 88 K CA -0.582 55.696 56.287 -0.016 0.000 0.955 88 K CB 1.132 33.621 32.500 -0.018 0.000 0.975 88 K HN 0.277 nan 8.250 nan 0.000 0.471 89 V N -0.007 119.899 119.914 -0.014 0.000 3.087 89 V HA 0.568 4.754 4.120 0.111 0.000 0.306 89 V C -0.762 175.332 176.094 -0.000 0.000 1.187 89 V CA -1.116 61.182 62.300 -0.003 0.000 0.999 89 V CB 1.721 33.548 31.823 0.006 0.000 1.049 89 V HN 0.613 nan 8.190 nan 0.000 0.431 90 I N 4.093 124.673 120.570 0.016 0.000 2.389 90 I HA 0.487 4.724 4.170 0.111 0.000 0.288 90 I C -2.464 173.694 176.117 0.069 0.000 0.999 90 I CA -2.100 59.222 61.300 0.037 0.000 1.129 90 I CB 2.924 40.948 38.000 0.040 0.000 1.288 90 I HN 0.533 nan 8.210 nan 0.000 0.444 91 P HA 0.208 nan 4.420 nan 0.000 0.282 91 P C -1.000 176.412 177.300 0.187 0.000 1.262 91 P CA -0.222 62.946 63.100 0.114 0.000 0.773 91 P CB 0.849 32.608 31.700 0.099 0.000 0.879 92 L N 5.302 126.645 121.223 0.201 0.000 2.281 92 L HA 0.273 4.679 4.340 0.111 0.000 0.285 92 L C 1.736 178.761 176.870 0.258 0.000 1.074 92 L CA -0.780 54.246 54.840 0.311 0.000 0.817 92 L CB 0.007 42.214 42.059 0.246 0.000 1.168 92 L HN 0.373 nan 8.230 nan 0.000 0.434 93 F N 0.325 120.309 119.950 0.055 0.000 2.771 93 F HA 0.141 4.734 4.527 0.110 0.000 0.299 93 F C 0.451 176.194 175.800 -0.096 0.000 1.177 93 F CA -0.191 57.760 58.000 -0.082 0.000 1.450 93 F CB -0.277 38.614 39.000 -0.180 0.000 1.114 93 F HN 0.294 nan 8.300 nan 0.000 0.587 94 T N 4.246 118.541 114.554 -0.432 0.000 2.949 94 T HA 0.317 4.734 4.350 0.111 0.000 0.300 94 T C -2.714 171.944 174.700 -0.070 0.000 0.988 94 T CA -1.372 60.521 62.100 -0.345 0.000 0.993 94 T CB 2.289 70.904 68.868 -0.423 0.000 0.984 94 T HN -0.148 nan 8.240 nan 0.000 0.442 95 P HA 0.133 nan 4.420 nan 0.000 0.273 95 P C -0.791 176.486 177.300 -0.039 0.000 1.250 95 P CA -0.408 62.668 63.100 -0.040 0.000 0.793 95 P CB 0.903 32.566 31.700 -0.061 0.000 1.011 96 Q N 0.700 120.484 119.800 -0.027 0.000 3.064 96 Q HA 0.211 4.617 4.340 0.111 0.000 0.258 96 Q C 0.931 176.910 176.000 -0.035 0.000 0.972 96 Q CA -0.457 55.328 55.803 -0.029 0.000 0.761 96 Q CB -0.202 28.526 28.738 -0.017 0.000 1.281 96 Q HN 0.613 nan 8.270 nan 0.000 0.455 97 C N 0.678 119.947 119.300 -0.051 0.000 2.413 97 C HA 0.128 4.654 4.460 0.111 0.000 0.292 97 C C 1.752 176.710 174.990 -0.052 0.000 1.435 97 C CA 0.845 59.828 59.018 -0.058 0.000 1.791 97 C CB -1.443 26.254 27.740 -0.072 0.000 1.784 97 C HN 1.031 nan 8.230 nan 0.000 0.548 98 G N 0.589 109.365 108.800 -0.040 0.000 2.228 98 G HA2 -0.359 3.667 3.960 0.111 0.000 0.270 98 G HA3 -0.359 3.667 3.960 0.111 0.000 0.270 98 G C 0.819 175.698 174.900 -0.035 0.000 0.976 98 G CA 1.045 46.125 45.100 -0.032 0.000 0.636 98 G HN 0.672 nan 8.290 nan 0.000 0.542 99 K N -0.490 119.883 120.400 -0.044 0.000 2.477 99 K HA 0.323 4.709 4.320 0.111 0.000 0.208 99 K C 1.263 177.839 176.600 -0.039 0.000 1.117 99 K CA 0.247 56.509 56.287 -0.042 0.000 1.039 99 K CB 0.613 33.082 32.500 -0.052 0.000 0.937 99 K HN 0.647 nan 8.250 nan 0.000 0.570 100 C N -0.967 118.308 119.300 -0.041 0.000 2.345 100 C HA 0.407 4.933 4.460 0.111 0.000 0.369 100 C C 1.932 176.906 174.990 -0.026 0.000 1.273 100 C CA -0.905 58.090 59.018 -0.038 0.000 2.310 100 C CB 1.587 29.297 27.740 -0.050 0.000 2.219 100 C HN 0.492 nan 8.230 nan 0.000 0.587 101 R N 0.441 120.930 120.500 -0.020 0.000 2.094 101 R HA -0.117 4.290 4.340 0.111 0.000 0.239 101 R C 1.798 178.095 176.300 -0.004 0.000 1.137 101 R CA 2.716 58.810 56.100 -0.010 0.000 0.943 101 R CB -0.662 29.634 30.300 -0.006 0.000 0.850 101 R HN 0.779 nan 8.270 nan 0.000 0.433 102 V N 0.192 120.104 119.914 -0.002 0.000 2.392 102 V HA -0.326 3.861 4.120 0.111 0.000 0.249 102 V C 2.544 178.639 176.094 0.003 0.000 1.059 102 V CA 1.841 64.147 62.300 0.010 0.000 1.051 102 V CB -0.551 31.284 31.823 0.019 0.000 0.658 102 V HN 0.563 nan 8.190 nan 0.000 0.455 103 C N -0.477 118.817 119.300 -0.011 0.000 2.446 103 C HA -0.059 4.467 4.460 0.111 0.000 0.279 103 C C 2.696 177.682 174.990 -0.007 0.000 1.366 103 C CA 0.617 59.627 59.018 -0.012 0.000 1.763 103 C CB -0.892 26.834 27.740 -0.024 0.000 1.929 103 C HN 0.532 nan 8.230 nan 0.000 0.509 104 K N 0.488 120.883 120.400 -0.008 0.000 2.186 104 K HA -0.024 4.363 4.320 0.111 0.000 0.202 104 K C 0.724 177.324 176.600 -0.001 0.000 1.052 104 K CA 0.264 56.547 56.287 -0.006 0.000 0.965 104 K CB -0.269 32.227 32.500 -0.008 0.000 0.746 104 K HN 0.345 nan 8.250 nan 0.000 0.457 105 N N 2.810 121.510 118.700 0.001 0.000 2.427 105 N HA -0.021 4.785 4.740 0.111 0.000 0.269 105 N C -1.710 173.803 175.510 0.005 0.000 1.235 105 N CA -1.499 51.553 53.050 0.004 0.000 0.934 105 N CB 1.109 39.600 38.487 0.006 0.000 1.121 105 N HN -0.045 nan 8.380 nan 0.000 0.480 106 P HA -0.114 nan 4.420 nan 0.000 0.223 106 P C -0.015 177.288 177.300 0.004 0.000 1.144 106 P CA 1.338 64.441 63.100 0.005 0.000 0.783 106 P CB 0.427 32.130 31.700 0.005 0.000 0.771 107 E N -0.891 119.310 120.200 0.002 0.000 2.498 107 E HA 0.162 4.579 4.350 0.111 0.000 0.203 107 E C 0.117 176.717 176.600 -0.001 0.000 1.013 107 E CA -0.071 56.327 56.400 -0.004 0.000 0.927 107 E CB 0.500 30.196 29.700 -0.006 0.000 1.012 107 E HN 0.152 nan 8.360 nan 0.000 0.482 108 S N 1.556 117.262 115.700 0.010 0.000 2.549 108 S HA 0.193 4.730 4.470 0.111 0.000 0.297 108 S C 0.492 175.114 174.600 0.037 0.000 1.115 108 S CA -0.794 57.421 58.200 0.025 0.000 1.059 108 S CB 0.991 64.210 63.200 0.031 0.000 1.046 108 S HN 0.315 nan 8.310 nan 0.000 0.506 109 N N 0.737 119.475 118.700 0.064 0.000 2.113 109 N HA -0.046 4.761 4.740 0.111 0.000 0.223 109 N C -0.452 175.126 175.510 0.113 0.000 1.310 109 N CA -0.166 52.927 53.050 0.071 0.000 0.896 109 N CB -0.201 38.328 38.487 0.069 0.000 1.097 109 N HN 0.589 nan 8.380 nan 0.000 0.507 110 Y N 2.793 123.082 120.300 -0.018 0.000 2.570 110 Y HA 0.320 4.937 4.550 0.111 0.000 0.336 110 Y C 0.491 176.368 175.900 -0.040 0.000 1.284 110 Y CA -1.201 56.878 58.100 -0.036 0.000 1.761 110 Y CB -0.735 37.706 38.460 -0.032 0.000 1.724 110 Y HN 0.223 nan 8.280 nan 0.000 0.455 111 C N 5.640 124.844 119.300 -0.161 0.000 2.665 111 C HA -0.009 4.517 4.460 0.111 0.000 0.416 111 C C 1.893 176.686 174.990 -0.328 0.000 1.305 111 C CA -0.236 58.671 59.018 -0.186 0.000 1.903 111 C CB -0.544 27.115 27.740 -0.135 0.000 2.704 111 C HN 1.014 nan 8.230 nan 0.000 0.629 112 L N 3.470 124.568 121.223 -0.208 0.000 2.362 112 L HA -0.021 4.386 4.340 0.111 0.000 0.219 112 L C 1.928 178.681 176.870 -0.195 0.000 1.134 112 L CA 1.016 55.735 54.840 -0.201 0.000 0.807 112 L CB -0.571 41.423 42.059 -0.108 0.000 0.927 112 L HN 0.668 nan 8.230 nan 0.000 0.447 113 K N 1.369 121.665 120.400 -0.173 0.000 2.589 113 K HA 0.069 4.455 4.320 0.111 0.000 0.204 113 K C 0.068 176.566 176.600 -0.170 0.000 1.029 113 K CA -0.073 56.129 56.287 -0.143 0.000 1.177 113 K CB -1.000 31.435 32.500 -0.109 0.000 0.902 113 K HN 0.536 nan 8.250 nan 0.000 0.501 114 N N -0.750 117.797 118.700 -0.255 0.000 2.434 114 N HA 0.062 4.868 4.740 0.111 0.000 0.266 114 N C -0.183 175.214 175.510 -0.188 0.000 1.223 114 N CA -0.450 52.439 53.050 -0.269 0.000 0.972 114 N CB 0.828 39.029 38.487 -0.477 0.000 1.207 114 N HN -0.192 nan 8.380 nan 0.000 0.525 115 D N -1.309 119.003 120.400 -0.146 0.000 2.563 115 D HA 0.141 4.847 4.640 0.111 0.000 0.237 115 D C 0.565 176.811 176.300 -0.090 0.000 1.282 115 D CA -0.252 53.686 54.000 -0.103 0.000 0.816 115 D CB 0.168 40.915 40.800 -0.087 0.000 1.066 115 D HN 0.512 nan 8.370 nan 0.000 0.501 116 L N -0.526 120.662 121.223 -0.058 0.000 2.127 116 L HA 0.353 4.759 4.340 0.111 0.000 0.203 116 L C 2.041 178.955 176.870 0.072 0.000 1.080 116 L CA 1.818 56.666 54.840 0.013 0.000 0.768 116 L CB -0.718 41.420 42.059 0.132 0.000 0.924 116 L HN 0.087 nan 8.230 nan 0.000 0.444 117 G N -0.057 108.824 108.800 0.134 0.000 2.587 117 G HA2 -0.315 3.711 3.960 0.111 0.000 0.217 117 G HA3 -0.315 3.711 3.960 0.111 0.000 0.217 117 G C 0.590 175.527 174.900 0.062 0.000 1.240 117 G CA 0.930 46.123 45.100 0.154 0.000 0.794 117 G HN 0.415 nan 8.290 nan 0.000 0.580 118 N N 0.792 119.509 118.700 0.028 0.000 2.682 118 N HA 0.311 5.117 4.740 0.111 0.000 0.252 118 N C -2.901 172.607 175.510 -0.003 0.000 1.081 118 N CA -1.720 51.338 53.050 0.012 0.000 0.844 118 N CB 1.797 40.289 38.487 0.008 0.000 1.167 118 N HN 0.043 nan 8.380 nan 0.000 0.523 119 P HA 0.174 nan 4.420 nan 0.000 0.270 119 P C 0.464 177.755 177.300 -0.016 0.000 1.242 119 P CA -0.038 63.054 63.100 -0.013 0.000 0.768 119 P CB 1.327 33.027 31.700 -0.000 0.000 0.820 120 R N 2.796 123.289 120.500 -0.012 0.000 2.075 120 R HA 0.080 4.486 4.340 0.111 0.000 0.226 120 R C 1.443 177.748 176.300 0.008 0.000 1.114 120 R CA 1.077 57.178 56.100 0.001 0.000 0.972 120 R CB -0.429 29.877 30.300 0.010 0.000 0.869 120 R HN 0.774 nan 8.270 nan 0.000 0.437 121 G N 0.812 109.636 108.800 0.040 0.000 2.132 121 G HA2 -0.261 3.766 3.960 0.111 0.000 0.228 121 G HA3 -0.261 3.766 3.960 0.111 0.000 0.228 121 G C 0.166 175.235 174.900 0.282 0.000 1.000 121 G CA 0.420 45.595 45.100 0.125 0.000 0.693 121 G HN 0.516 nan 8.290 nan 0.000 0.515 122 T N -2.745 111.881 114.554 0.121 0.000 2.645 122 T HA 0.824 5.240 4.350 0.111 0.000 0.273 122 T C 0.466 175.039 174.700 -0.212 0.000 0.960 122 T CA -0.819 61.268 62.100 -0.022 0.000 1.051 122 T CB 2.014 70.885 68.868 0.004 0.000 1.366 122 T HN 0.462 nan 8.240 nan 0.000 0.536 123 L N 0.515 121.532 121.223 -0.344 0.000 2.440 123 L HA 0.417 4.824 4.340 0.111 0.000 0.262 123 L C 2.129 178.924 176.870 -0.125 0.000 1.072 123 L CA -0.939 53.744 54.840 -0.262 0.000 0.798 123 L CB 0.718 42.605 42.059 -0.286 0.000 1.307 123 L HN 0.838 nan 8.230 nan 0.000 0.475 124 Q N 0.269 120.018 119.800 -0.084 0.000 2.234 124 Q HA -0.216 4.191 4.340 0.111 0.000 0.206 124 Q C 0.854 176.824 176.000 -0.049 0.000 0.980 124 Q CA 1.667 57.434 55.803 -0.061 0.000 0.869 124 Q CB -0.076 28.631 28.738 -0.052 0.000 0.912 124 Q HN 0.631 nan 8.270 nan 0.000 0.436 125 D N -1.488 118.885 120.400 -0.045 0.000 2.336 125 D HA 0.006 4.712 4.640 0.111 0.000 0.229 125 D C 1.119 177.401 176.300 -0.030 0.000 1.061 125 D CA 0.863 54.846 54.000 -0.029 0.000 0.875 125 D CB 0.047 40.838 40.800 -0.015 0.000 0.904 125 D HN 0.305 nan 8.370 nan 0.000 0.525 126 G N 0.070 108.847 108.800 -0.039 0.000 2.253 126 G HA2 -0.276 3.750 3.960 0.111 0.000 0.251 126 G HA3 -0.276 3.750 3.960 0.111 0.000 0.251 126 G C 0.516 175.404 174.900 -0.020 0.000 0.998 126 G CA 0.625 45.712 45.100 -0.022 0.000 0.621 126 G HN 0.806 nan 8.290 nan 0.000 0.524 127 T N -1.189 113.339 114.554 -0.043 0.000 2.945 127 T HA 0.786 5.203 4.350 0.111 0.000 0.286 127 T C 0.446 175.098 174.700 -0.079 0.000 1.025 127 T CA -0.616 61.463 62.100 -0.036 0.000 1.039 127 T CB 2.277 71.129 68.868 -0.027 0.000 1.068 127 T HN 0.534 nan 8.240 nan 0.000 0.497 128 R N 0.156 120.655 120.500 -0.002 0.000 2.541 128 R HA 0.607 5.013 4.340 0.111 0.000 0.254 128 R C 0.712 177.085 176.300 0.122 0.000 1.130 128 R CA -1.113 55.055 56.100 0.114 0.000 1.152 128 R CB 0.522 30.928 30.300 0.176 0.000 1.222 128 R HN 0.559 nan 8.270 nan 0.000 0.579 129 R N 0.078 120.668 120.500 0.150 0.000 2.478 129 R HA 0.199 4.605 4.340 0.111 0.000 0.377 129 R C -1.011 175.092 176.300 -0.329 0.000 0.853 129 R CA -0.001 56.004 56.100 -0.158 0.000 1.113 129 R CB 0.689 30.815 30.300 -0.290 0.000 1.725 129 R HN 0.321 nan 8.270 nan 0.000 0.524 130 F N 0.886 120.863 119.950 0.045 0.000 2.551 130 F HA 0.499 5.081 4.527 0.091 0.000 0.316 130 F C 0.306 176.114 175.800 0.014 0.000 1.089 130 F CA -0.698 57.300 58.000 -0.004 0.000 0.915 130 F CB 2.195 41.154 39.000 -0.067 0.000 1.186 130 F HN -0.241 nan 8.300 nan 0.000 0.456 131 T N -0.255 114.437 114.554 0.229 0.000 2.916 131 T HA 0.544 4.961 4.350 0.111 0.000 0.298 131 T C -1.495 173.307 174.700 0.171 0.000 1.031 131 T CA -0.824 61.371 62.100 0.158 0.000 0.993 131 T CB 1.407 70.340 68.868 0.108 0.000 1.045 131 T HN 0.837 nan 8.240 nan 0.000 0.454 132 C N 4.401 123.818 119.300 0.194 0.000 2.599 132 C HA 0.645 5.172 4.460 0.111 0.000 0.354 132 C C 0.425 175.569 174.990 0.258 0.000 1.092 132 C CA -0.462 58.699 59.018 0.237 0.000 1.280 132 C CB -0.434 27.487 27.740 0.302 0.000 1.829 132 C HN 1.100 nan 8.230 nan 0.000 0.454 133 R N 4.386 124.984 120.500 0.164 0.000 3.423 133 R HA -0.175 4.231 4.340 0.111 0.000 0.271 133 R C 1.283 177.635 176.300 0.087 0.000 1.093 133 R CA 1.109 57.267 56.100 0.097 0.000 0.730 133 R CB -1.928 28.401 30.300 0.048 0.000 1.190 133 R HN 2.128 nan 8.270 nan 0.000 0.437 134 G N -0.303 108.550 108.800 0.090 0.000 2.435 134 G HA2 -0.432 3.595 3.960 0.111 0.000 0.245 134 G HA3 -0.432 3.595 3.960 0.111 0.000 0.245 134 G C 0.292 175.244 174.900 0.087 0.000 1.073 134 G CA 0.919 46.062 45.100 0.072 0.000 0.638 134 G HN 0.383 nan 8.290 nan 0.000 0.521 135 K N 2.030 122.503 120.400 0.122 0.000 2.382 135 K HA 0.397 4.783 4.320 0.111 0.000 0.275 135 K C -2.379 174.298 176.600 0.128 0.000 1.009 135 K CA -1.183 55.188 56.287 0.139 0.000 0.970 135 K CB 0.654 33.288 32.500 0.223 0.000 0.934 135 K HN 0.165 nan 8.250 nan 0.000 0.479 136 P HA 0.113 nan 4.420 nan 0.000 0.276 136 P C -0.745 176.546 177.300 -0.015 0.000 1.230 136 P CA -0.106 63.012 63.100 0.030 0.000 0.776 136 P CB 0.580 32.268 31.700 -0.021 0.000 0.888 137 I N 2.981 123.567 120.570 0.027 0.000 2.441 137 I HA 0.284 4.521 4.170 0.111 0.000 0.295 137 I C 0.665 176.834 176.117 0.086 0.000 0.994 137 I CA -0.759 60.535 61.300 -0.011 0.000 1.144 137 I CB 0.874 38.864 38.000 -0.018 0.000 1.314 137 I HN 0.442 nan 8.210 nan 0.000 0.445 138 H N 4.463 123.619 119.070 0.143 0.000 2.615 138 H HA 0.272 4.898 4.556 0.117 0.000 0.363 138 H C 0.181 175.685 175.328 0.294 0.000 1.148 138 H CA 0.035 56.226 56.048 0.238 0.000 1.401 138 H CB 0.700 30.559 29.762 0.162 0.000 1.461 138 H HN 0.427 nan 8.280 nan 0.000 0.588 139 H N 0.962 120.267 119.070 0.392 0.000 2.544 139 H HA 0.116 4.741 4.556 0.115 0.000 0.365 139 H C -0.785 174.748 175.328 0.341 0.000 1.268 139 H CA -0.192 56.081 56.048 0.375 0.000 1.400 139 H CB 1.111 31.057 29.762 0.307 0.000 1.538 139 H HN 0.371 nan 8.280 nan 0.000 0.597 140 F N 1.468 121.557 119.950 0.232 0.000 2.507 140 F HA 0.183 4.776 4.527 0.110 0.000 0.328 140 F C 0.102 175.968 175.800 0.110 0.000 1.136 140 F CA -0.850 57.219 58.000 0.115 0.000 0.930 140 F CB 0.304 39.333 39.000 0.048 0.000 1.166 140 F HN 0.555 nan 8.300 nan 0.000 0.436 141 L N 5.950 126.941 121.223 -0.386 0.000 3.970 141 L HA -0.306 4.100 4.340 0.111 0.000 0.425 141 L C 1.222 178.057 176.870 -0.057 0.000 1.162 141 L CA 0.971 55.608 54.840 -0.338 0.000 0.968 141 L CB -1.910 39.825 42.059 -0.540 0.000 1.896 141 L HN 1.190 nan 8.230 nan 0.000 1.006 142 G N -0.952 107.883 108.800 0.059 0.000 2.187 142 G HA2 -0.392 3.634 3.960 0.111 0.000 0.261 142 G HA3 -0.392 3.634 3.960 0.111 0.000 0.261 142 G C 0.698 175.722 174.900 0.208 0.000 1.000 142 G CA 1.419 46.597 45.100 0.130 0.000 0.718 142 G HN 0.687 nan 8.290 nan 0.000 0.519 143 T N -4.769 109.926 114.554 0.235 0.000 3.125 143 T HA 0.405 4.821 4.350 0.111 0.000 0.252 143 T C 1.385 176.239 174.700 0.257 0.000 0.981 143 T CA 1.171 63.410 62.100 0.231 0.000 1.069 143 T CB 0.069 69.060 68.868 0.204 0.000 1.091 143 T HN 1.267 nan 8.240 nan 0.000 0.460 144 S N 2.174 118.032 115.700 0.262 0.000 3.477 144 S HA -0.173 4.364 4.470 0.111 0.000 0.371 144 S C 1.104 175.768 174.600 0.107 0.000 0.965 144 S CA 0.840 59.145 58.200 0.174 0.000 1.239 144 S CB -2.156 61.147 63.200 0.171 0.000 0.918 144 S HN 1.033 nan 8.310 nan 0.000 0.498 145 T N -2.652 111.952 114.554 0.083 0.000 3.113 145 T HA 0.084 4.501 4.350 0.111 0.000 0.263 145 T C 0.574 175.403 174.700 0.216 0.000 1.143 145 T CA 0.254 62.400 62.100 0.076 0.000 1.090 145 T CB -0.319 68.587 68.868 0.062 0.000 0.922 145 T HN 0.351 nan 8.240 nan 0.000 0.521 146 F N 3.142 123.167 119.950 0.124 0.000 2.727 146 F HA 0.602 5.192 4.527 0.105 0.000 0.349 146 F C 0.948 176.863 175.800 0.190 0.000 1.172 146 F CA -1.388 56.753 58.000 0.235 0.000 1.355 146 F CB -1.469 37.633 39.000 0.170 0.000 1.546 146 F HN 0.260 nan 8.300 nan 0.000 0.596 147 S N -0.657 115.117 115.700 0.123 0.000 2.570 147 S HA 0.303 4.839 4.470 0.111 0.000 0.270 147 S C 0.462 174.837 174.600 -0.376 0.000 1.149 147 S CA -0.581 57.575 58.200 -0.073 0.000 0.837 147 S CB 1.436 64.586 63.200 -0.084 0.000 1.124 147 S HN 0.309 nan 8.310 nan 0.000 0.465 148 Q N 0.286 119.896 119.800 -0.317 0.000 2.369 148 Q HA 0.126 4.532 4.340 0.111 0.000 0.206 148 Q C -0.782 174.893 176.000 -0.541 0.000 0.963 148 Q CA 1.053 56.548 55.803 -0.514 0.000 0.894 148 Q CB 0.099 28.758 28.738 -0.133 0.000 0.965 148 Q HN 0.636 nan 8.270 nan 0.000 0.475 149 Y N -1.558 118.651 120.300 -0.152 0.000 2.513 149 Y HA 0.417 5.032 4.550 0.108 0.000 0.340 149 Y C -0.260 175.689 175.900 0.082 0.000 1.055 149 Y CA -0.719 57.345 58.100 -0.060 0.000 1.020 149 Y CB 2.637 41.095 38.460 -0.004 0.000 1.301 149 Y HN -0.328 nan 8.280 nan 0.000 0.453 150 T N 1.569 116.263 114.554 0.234 0.000 2.868 150 T HA 0.733 5.149 4.350 0.111 0.000 0.306 150 T C -2.015 172.782 174.700 0.162 0.000 1.224 150 T CA -0.558 61.719 62.100 0.296 0.000 1.012 150 T CB 1.168 70.199 68.868 0.272 0.000 1.221 150 T HN 0.339 nan 8.240 nan 0.000 0.499 151 V N 2.860 122.838 119.914 0.106 0.000 2.495 151 V HA 0.811 4.998 4.120 0.111 0.000 0.298 151 V C -0.501 175.672 176.094 0.131 0.000 1.031 151 V CA -0.649 61.688 62.300 0.062 0.000 0.871 151 V CB 1.530 33.335 31.823 -0.030 0.000 0.988 151 V HN 0.730 nan 8.190 nan 0.000 0.432 152 V N 2.504 122.477 119.914 0.099 0.000 2.876 152 V HA 0.431 4.618 4.120 0.111 0.000 0.312 152 V C -0.399 175.734 176.094 0.065 0.000 1.085 152 V CA -0.811 61.550 62.300 0.101 0.000 0.945 152 V CB 2.340 34.225 31.823 0.104 0.000 1.017 152 V HN 0.880 nan 8.190 nan 0.000 0.428 153 D N 1.647 122.077 120.400 0.051 0.000 2.368 153 D HA 0.052 4.759 4.640 0.111 0.000 0.240 153 D C 0.953 177.286 176.300 0.055 0.000 1.169 153 D CA 0.125 54.153 54.000 0.046 0.000 0.906 153 D CB 1.506 42.321 40.800 0.024 0.000 1.187 153 D HN 0.776 nan 8.370 nan 0.000 0.435 154 E N 1.134 121.376 120.200 0.071 0.000 2.051 154 E HA -0.232 4.184 4.350 0.111 0.000 0.192 154 E C 1.415 178.041 176.600 0.043 0.000 0.991 154 E CA 1.120 57.561 56.400 0.068 0.000 0.799 154 E CB 0.067 29.832 29.700 0.109 0.000 0.748 154 E HN 0.438 nan 8.360 nan 0.000 0.449 155 N N 0.543 119.258 118.700 0.025 0.000 2.519 155 N HA -0.126 4.681 4.740 0.111 0.000 0.186 155 N C 0.788 176.306 175.510 0.013 0.000 1.062 155 N CA 1.235 54.288 53.050 0.005 0.000 0.910 155 N CB -0.207 38.267 38.487 -0.023 0.000 0.958 155 N HN 0.122 nan 8.380 nan 0.000 0.445 156 A N -0.464 122.373 122.820 0.027 0.000 2.507 156 A HA 0.507 4.893 4.320 0.111 0.000 0.270 156 A C -0.150 177.473 177.584 0.066 0.000 1.318 156 A CA -0.443 51.621 52.037 0.045 0.000 0.924 156 A CB 0.082 19.109 19.000 0.045 0.000 1.061 156 A HN 0.137 nan 8.150 nan 0.000 0.516 157 V N -0.214 119.733 119.914 0.054 0.000 2.808 157 V HA 0.731 4.918 4.120 0.111 0.000 0.308 157 V C -0.895 175.223 176.094 0.040 0.000 1.099 157 V CA -0.236 62.097 62.300 0.055 0.000 0.920 157 V CB 1.907 33.760 31.823 0.050 0.000 1.014 157 V HN 0.595 nan 8.190 nan 0.000 0.425 158 A N 5.568 128.410 122.820 0.037 0.000 2.303 158 A HA 0.700 5.086 4.320 0.111 0.000 0.320 158 A C -0.485 177.106 177.584 0.013 0.000 1.192 158 A CA -0.682 51.367 52.037 0.020 0.000 0.821 158 A CB 1.074 20.081 19.000 0.012 0.000 1.188 158 A HN 0.812 nan 8.150 nan 0.000 0.492 159 K N 3.306 123.712 120.400 0.009 0.000 2.297 159 K HA 0.519 4.906 4.320 0.111 0.000 0.286 159 K C -0.350 176.250 176.600 -0.000 0.000 1.053 159 K CA -0.224 56.066 56.287 0.005 0.000 0.940 159 K CB 0.251 32.755 32.500 0.006 0.000 1.019 159 K HN 0.725 nan 8.250 nan 0.000 0.475 160 I N -0.716 119.851 120.570 -0.004 0.000 3.237 160 I HA 0.407 4.643 4.170 0.111 0.000 0.308 160 I C -0.276 175.838 176.117 -0.005 0.000 1.093 160 I CA -1.241 60.055 61.300 -0.007 0.000 1.001 160 I CB 1.115 39.105 38.000 -0.017 0.000 1.245 160 I HN 0.457 nan 8.210 nan 0.000 0.485 161 D N 1.584 121.983 120.400 -0.002 0.000 2.533 161 D HA 0.123 4.829 4.640 0.111 0.000 0.236 161 D C 1.098 177.398 176.300 -0.001 0.000 1.137 161 D CA 0.789 54.790 54.000 0.002 0.000 0.867 161 D CB 1.560 42.366 40.800 0.010 0.000 1.170 161 D HN 0.709 nan 8.370 nan 0.000 0.474 162 A N 3.854 126.673 122.820 -0.001 0.000 2.076 162 A HA -0.049 4.338 4.320 0.111 0.000 0.220 162 A C 1.862 179.446 177.584 -0.001 0.000 1.160 162 A CA 1.704 53.740 52.037 -0.002 0.000 0.653 162 A CB -0.366 18.633 19.000 -0.002 0.000 0.801 162 A HN 0.623 nan 8.150 nan 0.000 0.455 163 A N -0.305 122.516 122.820 0.003 0.000 2.337 163 A HA 0.433 4.819 4.320 0.111 0.000 0.227 163 A C 0.864 178.459 177.584 0.017 0.000 1.259 163 A CA 0.102 52.143 52.037 0.006 0.000 0.870 163 A CB -0.356 18.646 19.000 0.005 0.000 0.927 163 A HN 0.278 nan 8.150 nan 0.000 0.497 164 S N 2.880 118.587 115.700 0.011 0.000 2.537 164 S HA 0.279 4.816 4.470 0.111 0.000 0.286 164 S C -2.465 172.132 174.600 -0.005 0.000 1.299 164 S CA -0.500 57.706 58.200 0.010 0.000 1.067 164 S CB 0.308 63.490 63.200 -0.030 0.000 0.864 164 S HN 0.379 nan 8.310 nan 0.000 0.494 165 P HA 0.155 nan 4.420 nan 0.000 0.273 165 P C 0.494 177.750 177.300 -0.074 0.000 1.428 165 P CA -0.195 62.899 63.100 -0.009 0.000 0.995 165 P CB 0.130 31.860 31.700 0.050 0.000 1.286 166 L N 2.076 123.266 121.223 -0.055 0.000 2.349 166 L HA -0.197 4.210 4.340 0.111 0.000 0.220 166 L C 1.296 178.135 176.870 -0.053 0.000 1.130 166 L CA 1.553 56.357 54.840 -0.060 0.000 0.791 166 L CB -0.814 41.224 42.059 -0.035 0.000 0.918 166 L HN 0.277 nan 8.230 nan 0.000 0.444 167 E N -0.778 119.397 120.200 -0.042 0.000 2.479 167 E HA -0.012 4.405 4.350 0.111 0.000 0.193 167 E C 1.471 178.041 176.600 -0.050 0.000 1.049 167 E CA 0.258 56.642 56.400 -0.026 0.000 0.870 167 E CB 0.238 29.934 29.700 -0.006 0.000 0.944 167 E HN 0.316 nan 8.360 nan 0.000 0.492 168 K N -0.425 119.911 120.400 -0.107 0.000 2.363 168 K HA 0.196 4.582 4.320 0.111 0.000 0.215 168 K C 1.597 178.008 176.600 -0.315 0.000 1.179 168 K CA 0.093 56.278 56.287 -0.170 0.000 0.856 168 K CB -0.036 32.374 32.500 -0.150 0.000 1.371 168 K HN -0.118 nan 8.250 nan 0.000 0.455 169 V N 2.456 122.099 119.914 -0.453 0.000 2.794 169 V HA -0.322 3.864 4.120 0.111 0.000 0.260 169 V C 2.197 178.169 176.094 -0.204 0.000 1.103 169 V CA 2.004 64.037 62.300 -0.446 0.000 1.125 169 V CB -0.938 30.636 31.823 -0.415 0.000 0.702 169 V HN 0.637 nan 8.190 nan 0.000 0.494 170 C N -1.632 117.598 119.300 -0.118 0.000 2.419 170 C HA -0.095 4.431 4.460 0.111 0.000 0.283 170 C C 2.392 177.370 174.990 -0.019 0.000 1.373 170 C CA 0.166 59.157 59.018 -0.044 0.000 1.781 170 C CB -1.580 26.153 27.740 -0.011 0.000 1.886 170 C HN 0.520 nan 8.230 nan 0.000 0.520 171 L N 0.890 122.091 121.223 -0.035 0.000 2.079 171 L HA -0.099 4.307 4.340 0.111 0.000 0.210 171 L C 2.731 179.665 176.870 0.107 0.000 1.081 171 L CA 1.668 56.523 54.840 0.026 0.000 0.752 171 L CB -0.466 41.602 42.059 0.016 0.000 0.896 171 L HN 0.350 nan 8.230 nan 0.000 0.433 172 I N -0.260 120.354 120.570 0.073 0.000 2.850 172 I HA -0.178 4.059 4.170 0.111 0.000 0.266 172 I C 2.330 178.553 176.117 0.176 0.000 1.257 172 I CA 0.927 62.318 61.300 0.150 0.000 1.465 172 I CB -0.666 37.359 38.000 0.042 0.000 1.091 172 I HN 0.263 nan 8.210 nan 0.000 0.467 173 G N -0.654 108.243 108.800 0.162 0.000 2.511 173 G HA2 -0.145 3.881 3.960 0.111 0.000 0.217 173 G HA3 -0.145 3.881 3.960 0.111 0.000 0.217 173 G C 1.227 176.376 174.900 0.415 0.000 1.133 173 G CA 0.883 46.136 45.100 0.256 0.000 0.792 173 G HN 0.512 nan 8.290 nan 0.000 0.539 174 C N -2.309 117.155 119.300 0.273 0.000 3.292 174 C HA 0.483 5.010 4.460 0.111 0.000 0.171 174 C C 2.885 177.985 174.990 0.184 0.000 2.630 174 C CA 1.590 60.725 59.018 0.196 0.000 0.971 174 C CB -0.385 27.268 27.740 -0.145 0.000 1.277 174 C HN 0.377 nan 8.230 nan 0.000 0.698 175 G N 0.773 109.622 108.800 0.082 0.000 2.599 175 G HA2 -0.284 3.743 3.960 0.111 0.000 0.219 175 G HA3 -0.284 3.743 3.960 0.111 0.000 0.219 175 G C 1.352 176.337 174.900 0.142 0.000 1.193 175 G CA 1.784 46.940 45.100 0.094 0.000 0.778 175 G HN 0.650 nan 8.290 nan 0.000 0.589 176 F N 2.618 122.601 119.950 0.055 0.000 2.098 176 F HA -0.084 4.509 4.527 0.110 0.000 0.294 176 F C 3.098 178.945 175.800 0.079 0.000 1.107 176 F CA 2.043 60.056 58.000 0.022 0.000 1.234 176 F CB -0.502 38.462 39.000 -0.061 0.000 1.002 176 F HN 0.252 nan 8.300 nan 0.000 0.472 177 S N -1.186 114.554 115.700 0.066 0.000 2.419 177 S HA -0.176 4.361 4.470 0.111 0.000 0.233 177 S C 1.883 176.682 174.600 0.333 0.000 1.016 177 S CA 1.513 59.763 58.200 0.084 0.000 0.974 177 S CB -1.216 62.008 63.200 0.040 0.000 0.786 177 S HN 0.464 nan 8.310 nan 0.000 0.492 178 T N 2.202 116.934 114.554 0.296 0.000 2.639 178 T HA 0.085 4.502 4.350 0.111 0.000 0.261 178 T C 2.141 176.907 174.700 0.111 0.000 1.053 178 T CA 1.400 63.672 62.100 0.287 0.000 1.158 178 T CB -1.212 67.805 68.868 0.249 0.000 0.863 178 T HN 0.586 nan 8.240 nan 0.000 0.413 179 G N 0.028 108.828 108.800 0.000 0.000 2.514 179 G HA2 -0.287 3.739 3.960 0.111 0.000 0.217 179 G HA3 -0.287 3.739 3.960 0.111 0.000 0.217 179 G C 1.423 176.219 174.900 -0.173 0.000 1.198 179 G CA 1.127 46.173 45.100 -0.090 0.000 0.780 179 G HN 0.540 nan 8.290 nan 0.000 0.565 180 Y N 1.876 121.897 120.300 -0.466 0.000 2.224 180 Y HA -0.027 4.589 4.550 0.111 0.000 0.289 180 Y C 2.787 178.547 175.900 -0.235 0.000 1.146 180 Y CA 1.745 59.559 58.100 -0.477 0.000 1.182 180 Y CB -0.350 37.519 38.460 -0.986 0.000 0.983 180 Y HN 0.143 nan 8.280 nan 0.000 0.524 181 G N -1.650 107.186 108.800 0.060 0.000 2.448 181 G HA2 -0.164 3.863 3.960 0.111 0.000 0.218 181 G HA3 -0.164 3.863 3.960 0.111 0.000 0.218 181 G C 1.771 176.526 174.900 -0.242 0.000 1.135 181 G CA 0.781 45.743 45.100 -0.230 0.000 0.784 181 G HN 0.411 nan 8.290 nan 0.000 0.543 182 S N 0.871 116.497 115.700 -0.123 0.000 2.383 182 S HA -0.034 4.502 4.470 0.111 0.000 0.229 182 S C 2.672 177.276 174.600 0.007 0.000 1.030 182 S CA 1.295 59.481 58.200 -0.023 0.000 1.002 182 S CB -0.204 63.011 63.200 0.025 0.000 0.829 182 S HN 0.585 nan 8.310 nan 0.000 0.467 183 A N 0.839 123.515 122.820 -0.240 0.000 1.844 183 A HA 0.111 4.497 4.320 0.111 0.000 0.212 183 A C 2.290 179.711 177.584 -0.271 0.000 1.221 183 A CA 0.951 52.832 52.037 -0.261 0.000 0.607 183 A CB -1.030 17.669 19.000 -0.502 0.000 0.878 183 A HN 0.279 nan 8.150 nan 0.000 0.451 184 V N 1.265 120.944 119.914 -0.390 0.000 2.469 184 V HA -0.230 3.956 4.120 0.111 0.000 0.251 184 V C 1.886 177.821 176.094 -0.265 0.000 1.064 184 V CA 2.242 64.329 62.300 -0.355 0.000 1.066 184 V CB -0.723 30.789 31.823 -0.518 0.000 0.667 184 V HN 0.604 nan 8.190 nan 0.000 0.461 185 N N -1.588 116.940 118.700 -0.288 0.000 2.503 185 N HA 0.084 4.891 4.740 0.111 0.000 0.210 185 N C 1.561 176.967 175.510 -0.175 0.000 1.077 185 N CA 0.716 53.611 53.050 -0.258 0.000 0.855 185 N CB 0.673 38.921 38.487 -0.398 0.000 1.323 185 N HN 0.303 nan 8.380 nan 0.000 0.452 186 V N 1.962 121.792 119.914 -0.140 0.000 2.249 186 V HA 0.005 4.192 4.120 0.111 0.000 0.239 186 V C 2.375 178.455 176.094 -0.023 0.000 1.038 186 V CA 2.031 64.298 62.300 -0.056 0.000 1.005 186 V CB -0.876 30.948 31.823 0.002 0.000 0.646 186 V HN 0.253 nan 8.190 nan 0.000 0.455 187 A N -1.546 121.276 122.820 0.004 0.000 2.119 187 A HA -0.044 4.342 4.320 0.111 0.000 0.216 187 A C 1.178 178.634 177.584 -0.214 0.000 1.152 187 A CA 0.558 52.570 52.037 -0.041 0.000 0.708 187 A CB -0.313 18.663 19.000 -0.039 0.000 0.805 187 A HN 0.540 nan 8.150 nan 0.000 0.460 188 K N -0.491 119.776 120.400 -0.220 0.000 3.148 188 K HA -0.134 4.252 4.320 0.111 0.000 0.267 188 K C -0.235 176.117 176.600 -0.413 0.000 0.996 188 K CA 0.593 56.743 56.287 -0.228 0.000 0.737 188 K CB -2.359 30.087 32.500 -0.091 0.000 1.308 188 K HN 0.305 nan 8.250 nan 0.000 0.470 189 V N 1.565 121.061 119.914 -0.696 0.000 2.790 189 V HA -0.147 4.040 4.120 0.111 0.000 0.304 189 V C 1.384 177.308 176.094 -0.285 0.000 1.142 189 V CA 1.323 63.108 62.300 -0.858 0.000 1.282 189 V CB 0.610 32.149 31.823 -0.473 0.000 0.877 189 V HN 0.525 nan 8.190 nan 0.000 0.504 190 T N 4.745 119.289 114.554 -0.015 0.000 2.902 190 T HA 0.555 4.972 4.350 0.111 0.000 0.283 190 T C -2.706 172.042 174.700 0.080 0.000 1.009 190 T CA -2.298 59.859 62.100 0.096 0.000 1.051 190 T CB 1.681 70.682 68.868 0.222 0.000 0.999 190 T HN 0.451 nan 8.240 nan 0.000 0.474 191 P HA 0.295 nan 4.420 nan 0.000 0.266 191 P C 1.181 178.516 177.300 0.058 0.000 1.195 191 P CA 0.919 64.044 63.100 0.043 0.000 0.768 191 P CB 0.190 31.909 31.700 0.031 0.000 0.838 192 G N 1.388 110.220 108.800 0.053 0.000 2.179 192 G HA2 -0.253 3.774 3.960 0.111 0.000 0.260 192 G HA3 -0.253 3.774 3.960 0.111 0.000 0.260 192 G C 0.435 175.376 174.900 0.069 0.000 0.977 192 G CA 0.410 45.540 45.100 0.050 0.000 0.641 192 G HN 0.771 nan 8.290 nan 0.000 0.533 193 S N -0.734 115.037 115.700 0.117 0.000 2.634 193 S HA 0.656 5.193 4.470 0.111 0.000 0.261 193 S C 0.100 174.782 174.600 0.137 0.000 1.271 193 S CA 0.405 58.699 58.200 0.157 0.000 0.985 193 S CB 1.782 65.192 63.200 0.351 0.000 0.968 193 S HN 0.482 nan 8.310 nan 0.000 0.568 194 T N 0.964 115.594 114.554 0.127 0.000 2.770 194 T HA 0.524 4.940 4.350 0.111 0.000 0.283 194 T C -0.724 174.083 174.700 0.177 0.000 0.988 194 T CA -0.393 61.770 62.100 0.106 0.000 0.957 194 T CB -0.158 68.735 68.868 0.041 0.000 0.930 194 T HN 0.748 nan 8.240 nan 0.000 0.443 195 C N 3.245 122.669 119.300 0.207 0.000 2.417 195 C HA 0.918 5.445 4.460 0.111 0.000 0.324 195 C C 0.571 175.709 174.990 0.247 0.000 1.240 195 C CA -0.981 58.221 59.018 0.307 0.000 1.632 195 C CB 0.563 28.538 27.740 0.392 0.000 2.241 195 C HN 0.991 nan 8.230 nan 0.000 0.499 196 A N 2.276 125.266 122.820 0.284 0.000 2.337 196 A HA 0.858 5.245 4.320 0.111 0.000 0.329 196 A C -0.997 176.822 177.584 0.393 0.000 1.146 196 A CA -0.343 51.832 52.037 0.231 0.000 0.800 196 A CB 0.857 19.996 19.000 0.232 0.000 1.220 196 A HN 0.746 nan 8.150 nan 0.000 0.472 197 V N 2.466 122.537 119.914 0.261 0.000 2.482 197 V HA 0.383 4.569 4.120 0.111 0.000 0.295 197 V C -1.390 174.837 176.094 0.222 0.000 1.026 197 V CA -0.220 62.276 62.300 0.328 0.000 0.856 197 V CB 1.094 33.015 31.823 0.164 0.000 1.001 197 V HN 0.736 nan 8.190 nan 0.000 0.424 198 F N 3.004 123.062 119.950 0.181 0.000 2.405 198 F HA 0.747 5.340 4.527 0.110 0.000 0.355 198 F C 0.859 176.746 175.800 0.144 0.000 1.121 198 F CA 0.058 58.147 58.000 0.149 0.000 1.112 198 F CB 1.655 40.737 39.000 0.136 0.000 1.126 198 F HN 0.745 nan 8.300 nan 0.000 0.481 199 G N 4.243 113.193 108.800 0.249 0.000 3.421 199 G HA2 -0.117 3.909 3.960 0.111 0.000 0.686 199 G HA3 -0.117 3.909 3.960 0.111 0.000 0.686 199 G C -1.101 173.893 174.900 0.156 0.000 1.056 199 G CA -1.102 44.117 45.100 0.198 0.000 0.891 199 G HN 0.689 nan 8.290 nan 0.000 0.514 200 L N 3.041 124.344 121.223 0.134 0.000 2.935 200 L HA 0.510 4.917 4.340 0.111 0.000 0.243 200 L C 1.412 178.337 176.870 0.092 0.000 1.313 200 L CA -0.039 54.872 54.840 0.118 0.000 0.969 200 L CB 0.405 42.550 42.059 0.144 0.000 1.320 200 L HN 0.774 nan 8.230 nan 0.000 0.511 201 G N -0.595 108.258 108.800 0.088 0.000 2.525 201 G HA2 0.358 4.385 3.960 0.111 0.000 0.287 201 G HA3 0.358 4.385 3.960 0.111 0.000 0.287 201 G C 1.008 175.948 174.900 0.068 0.000 1.350 201 G CA 0.112 45.253 45.100 0.068 0.000 1.039 201 G HN 0.339 nan 8.290 nan 0.000 0.513 202 G N -1.602 107.232 108.800 0.056 0.000 2.498 202 G HA2 -0.053 3.973 3.960 0.111 0.000 0.219 202 G HA3 -0.053 3.973 3.960 0.111 0.000 0.219 202 G C 1.345 176.292 174.900 0.080 0.000 1.119 202 G CA 1.316 46.459 45.100 0.072 0.000 0.766 202 G HN 0.381 nan 8.290 nan 0.000 0.552 203 V N 0.916 120.869 119.914 0.066 0.000 2.500 203 V HA 0.090 4.277 4.120 0.111 0.000 0.243 203 V C 3.081 179.204 176.094 0.049 0.000 1.039 203 V CA 1.463 63.798 62.300 0.059 0.000 1.053 203 V CB -0.737 31.125 31.823 0.065 0.000 0.695 203 V HN 0.364 nan 8.190 nan 0.000 0.463 204 G N 0.320 109.162 108.800 0.070 0.000 2.469 204 G HA2 -0.236 3.790 3.960 0.111 0.000 0.219 204 G HA3 -0.236 3.790 3.960 0.111 0.000 0.219 204 G C 1.576 176.504 174.900 0.047 0.000 1.150 204 G CA 1.006 46.149 45.100 0.072 0.000 0.763 204 G HN 0.461 nan 8.290 nan 0.000 0.561 205 L N 0.804 122.067 121.223 0.067 0.000 2.291 205 L HA 0.018 4.424 4.340 0.111 0.000 0.214 205 L C 2.803 179.717 176.870 0.074 0.000 1.120 205 L CA 0.709 55.594 54.840 0.075 0.000 0.799 205 L CB 0.051 42.168 42.059 0.097 0.000 0.925 205 L HN 0.158 nan 8.230 nan 0.000 0.446 206 S N -0.440 115.294 115.700 0.057 0.000 2.496 206 S HA 0.065 4.602 4.470 0.111 0.000 0.224 206 S C 2.095 176.646 174.600 -0.082 0.000 0.996 206 S CA 0.681 58.899 58.200 0.031 0.000 0.927 206 S CB 0.176 63.346 63.200 -0.050 0.000 0.774 206 S HN 0.455 nan 8.310 nan 0.000 0.524 207 A N 1.407 124.147 122.820 -0.134 0.000 1.872 207 A HA 0.043 4.429 4.320 0.111 0.000 0.214 207 A C 2.248 179.662 177.584 -0.284 0.000 1.187 207 A CA 1.074 52.921 52.037 -0.317 0.000 0.614 207 A CB -0.910 17.877 19.000 -0.356 0.000 0.826 207 A HN 0.295 nan 8.150 nan 0.000 0.442 208 V N -0.036 119.802 119.914 -0.128 0.000 2.231 208 V HA -0.375 3.811 4.120 0.111 0.000 0.248 208 V C 2.618 178.696 176.094 -0.028 0.000 1.054 208 V CA 2.559 64.825 62.300 -0.056 0.000 1.015 208 V CB -0.674 31.157 31.823 0.013 0.000 0.638 208 V HN 0.697 nan 8.190 nan 0.000 0.444 209 M N 0.046 119.669 119.600 0.038 0.000 2.260 209 M HA -0.151 4.395 4.480 0.111 0.000 0.261 209 M C 1.843 178.207 176.300 0.106 0.000 1.066 209 M CA 2.084 57.463 55.300 0.131 0.000 1.082 209 M CB -0.430 32.318 32.600 0.246 0.000 1.388 209 M HN 0.461 nan 8.290 nan 0.000 0.419 210 G N -1.105 107.645 108.800 -0.084 0.000 2.426 210 G HA2 -0.152 3.874 3.960 0.111 0.000 0.214 210 G HA3 -0.152 3.874 3.960 0.111 0.000 0.214 210 G C 1.362 176.068 174.900 -0.322 0.000 1.156 210 G CA 0.668 45.522 45.100 -0.410 0.000 0.802 210 G HN 0.528 nan 8.290 nan 0.000 0.534 211 C N 0.263 119.419 119.300 -0.240 0.000 2.429 211 C HA 0.052 4.578 4.460 0.111 0.000 0.277 211 C C 2.713 177.663 174.990 -0.068 0.000 1.262 211 C CA 1.216 60.147 59.018 -0.146 0.000 1.733 211 C CB -0.517 27.170 27.740 -0.089 0.000 2.010 211 C HN 0.535 nan 8.230 nan 0.000 0.483 212 K N 1.182 121.564 120.400 -0.030 0.000 2.097 212 K HA -0.098 4.288 4.320 0.111 0.000 0.205 212 K C 1.985 178.596 176.600 0.020 0.000 1.050 212 K CA 1.538 57.834 56.287 0.014 0.000 0.938 212 K CB -0.269 32.258 32.500 0.046 0.000 0.718 212 K HN 0.410 nan 8.250 nan 0.000 0.442 213 A N 0.392 123.222 122.820 0.016 0.000 2.168 213 A HA 0.051 4.437 4.320 0.111 0.000 0.215 213 A C 1.979 179.553 177.584 -0.017 0.000 1.152 213 A CA 1.324 53.387 52.037 0.044 0.000 0.716 213 A CB -0.342 18.728 19.000 0.117 0.000 0.794 213 A HN 0.444 nan 8.150 nan 0.000 0.465 214 A N -1.962 120.814 122.820 -0.072 0.000 2.178 214 A HA 0.433 4.820 4.320 0.111 0.000 0.211 214 A C 1.695 179.261 177.584 -0.029 0.000 1.157 214 A CA 1.194 53.184 52.037 -0.079 0.000 0.780 214 A CB -0.445 18.470 19.000 -0.141 0.000 0.828 214 A HN 1.727 nan 8.150 nan 0.000 0.476 215 G N -1.887 106.910 108.800 -0.005 0.000 2.148 215 G HA2 0.170 4.196 3.960 0.111 0.000 0.203 215 G HA3 0.170 4.196 3.960 0.111 0.000 0.203 215 G C 0.392 175.308 174.900 0.027 0.000 0.993 215 G CA 0.082 45.191 45.100 0.015 0.000 0.661 215 G HN 1.525 nan 8.290 nan 0.000 0.518 216 A N 0.156 122.993 122.820 0.028 0.000 2.567 216 A HA 0.681 5.067 4.320 0.111 0.000 0.240 216 A C 1.721 179.335 177.584 0.050 0.000 1.053 216 A CA 1.225 53.297 52.037 0.058 0.000 0.755 216 A CB 0.385 19.426 19.000 0.069 0.000 0.978 216 A HN 1.815 nan 8.150 nan 0.000 0.507 217 A N 3.485 126.339 122.820 0.055 0.000 1.874 217 A HA 0.121 4.507 4.320 0.111 0.000 0.214 217 A C 1.348 178.955 177.584 0.038 0.000 1.189 217 A CA 1.050 53.111 52.037 0.040 0.000 0.615 217 A CB 0.010 19.031 19.000 0.035 0.000 0.830 217 A HN 0.815 nan 8.150 nan 0.000 0.443 218 R N -1.752 118.776 120.500 0.048 0.000 2.807 218 R HA 0.728 5.134 4.340 0.111 0.000 0.276 218 R C -1.803 174.531 176.300 0.057 0.000 0.979 218 R CA -0.519 55.605 56.100 0.040 0.000 0.928 218 R CB 1.819 32.138 30.300 0.032 0.000 1.191 218 R HN 0.223 nan 8.270 nan 0.000 0.471 219 I N 3.033 123.627 120.570 0.041 0.000 2.540 219 I HA 0.238 4.474 4.170 0.111 0.000 0.280 219 I C -1.095 175.033 176.117 0.017 0.000 1.083 219 I CA -0.392 60.938 61.300 0.050 0.000 1.080 219 I CB 1.566 39.589 38.000 0.038 0.000 1.205 219 I HN 0.349 nan 8.210 nan 0.000 0.459 220 I N 5.195 125.772 120.570 0.012 0.000 2.395 220 I HA 0.560 4.796 4.170 0.111 0.000 0.289 220 I C 0.602 176.683 176.117 -0.061 0.000 1.023 220 I CA 0.048 61.321 61.300 -0.045 0.000 1.350 220 I CB 1.427 39.394 38.000 -0.055 0.000 1.409 220 I HN 0.558 nan 8.210 nan 0.000 0.507 221 A N 6.463 129.220 122.820 -0.104 0.000 2.303 221 A HA 0.794 5.181 4.320 0.111 0.000 0.320 221 A C -0.699 176.810 177.584 -0.126 0.000 1.192 221 A CA -0.543 51.450 52.037 -0.074 0.000 0.821 221 A CB 0.855 19.836 19.000 -0.032 0.000 1.188 221 A HN 0.446 nan 8.150 nan 0.000 0.492 222 V N 2.932 122.762 119.914 -0.140 0.000 2.513 222 V HA 0.639 4.826 4.120 0.111 0.000 0.299 222 V C -0.591 175.556 176.094 0.088 0.000 1.035 222 V CA -0.406 61.799 62.300 -0.158 0.000 0.889 222 V CB 1.744 33.165 31.823 -0.671 0.000 0.988 222 V HN 0.984 nan 8.190 nan 0.000 0.440 223 D N 1.988 122.549 120.400 0.267 0.000 2.745 223 D HA 0.267 4.974 4.640 0.111 0.000 0.221 223 D C 0.375 176.785 176.300 0.184 0.000 1.237 223 D CA -0.460 53.680 54.000 0.232 0.000 0.781 223 D CB 2.180 43.114 40.800 0.223 0.000 1.575 223 D HN 0.490 nan 8.370 nan 0.000 0.482 224 I N -0.354 120.276 120.570 0.100 0.000 3.564 224 I HA 0.210 4.446 4.170 0.111 0.000 0.294 224 I C 0.373 176.462 176.117 -0.047 0.000 1.289 224 I CA 0.134 61.470 61.300 0.059 0.000 1.325 224 I CB -0.106 37.933 38.000 0.066 0.000 1.039 224 I HN -0.043 nan 8.210 nan 0.000 0.474 225 N N 2.165 120.787 118.700 -0.131 0.000 2.558 225 N HA 0.206 5.012 4.740 0.111 0.000 0.242 225 N C 0.543 175.697 175.510 -0.594 0.000 0.979 225 N CA -0.411 52.497 53.050 -0.237 0.000 0.931 225 N CB 1.034 39.445 38.487 -0.127 0.000 1.122 225 N HN 0.116 nan 8.380 nan 0.000 0.508 226 K N 1.155 121.157 120.400 -0.664 0.000 2.127 226 K HA -0.155 4.232 4.320 0.111 0.000 0.208 226 K C 0.435 176.623 176.600 -0.685 0.000 1.047 226 K CA 1.366 57.060 56.287 -0.989 0.000 0.927 226 K CB 0.168 32.445 32.500 -0.370 0.000 0.716 226 K HN 0.530 nan 8.250 nan 0.000 0.450 227 D N 0.771 120.968 120.400 -0.339 0.000 2.309 227 D HA -0.116 4.590 4.640 0.111 0.000 0.212 227 D C 1.480 177.715 176.300 -0.108 0.000 0.968 227 D CA 0.872 54.778 54.000 -0.157 0.000 0.882 227 D CB 0.111 40.858 40.800 -0.088 0.000 0.918 227 D HN 0.143 nan 8.370 nan 0.000 0.503 228 K N 0.130 120.423 120.400 -0.179 0.000 2.296 228 K HA -0.012 4.375 4.320 0.111 0.000 0.200 228 K C 1.834 178.539 176.600 0.176 0.000 1.048 228 K CA 0.033 56.316 56.287 -0.007 0.000 0.966 228 K CB -0.244 32.256 32.500 0.000 0.000 0.754 228 K HN 0.152 nan 8.250 nan 0.000 0.466 229 F N 1.712 121.676 119.950 0.023 0.000 2.126 229 F HA -0.151 4.442 4.527 0.111 0.000 0.299 229 F C 2.485 178.298 175.800 0.020 0.000 1.096 229 F CA 0.722 58.733 58.000 0.020 0.000 1.255 229 F CB -1.401 37.608 39.000 0.015 0.000 0.997 229 F HN 0.004 nan 8.300 nan 0.000 0.479 230 A N -0.440 122.510 122.820 0.215 0.000 1.908 230 A HA -0.234 4.152 4.320 0.111 0.000 0.218 230 A C 2.248 179.890 177.584 0.097 0.000 1.181 230 A CA 1.981 54.092 52.037 0.122 0.000 0.627 230 A CB -0.626 18.425 19.000 0.084 0.000 0.818 230 A HN 0.235 nan 8.150 nan 0.000 0.445 231 K N -0.305 120.155 120.400 0.099 0.000 2.062 231 K HA 0.153 4.539 4.320 0.111 0.000 0.205 231 K C 2.152 178.808 176.600 0.093 0.000 1.051 231 K CA 1.172 57.509 56.287 0.083 0.000 0.941 231 K CB -0.476 32.069 32.500 0.075 0.000 0.719 231 K HN 0.369 nan 8.250 nan 0.000 0.440 232 A N 1.277 124.167 122.820 0.117 0.000 1.892 232 A HA -0.262 4.125 4.320 0.111 0.000 0.218 232 A C 1.929 179.554 177.584 0.069 0.000 1.188 232 A CA 1.923 54.020 52.037 0.101 0.000 0.631 232 A CB -0.452 18.623 19.000 0.126 0.000 0.822 232 A HN 0.231 nan 8.150 nan 0.000 0.447 233 K N -0.855 119.584 120.400 0.065 0.000 2.002 233 K HA -0.199 4.188 4.320 0.111 0.000 0.209 233 K C 2.184 178.812 176.600 0.046 0.000 1.048 233 K CA 1.506 57.818 56.287 0.041 0.000 0.930 233 K CB -0.278 32.245 32.500 0.038 0.000 0.714 233 K HN 0.713 nan 8.250 nan 0.000 0.438 234 E N 1.093 121.326 120.200 0.054 0.000 2.171 234 E HA -0.198 4.219 4.350 0.111 0.000 0.197 234 E C 1.784 178.419 176.600 0.058 0.000 0.997 234 E CA 0.972 57.403 56.400 0.051 0.000 0.810 234 E CB 0.031 29.761 29.700 0.051 0.000 0.738 234 E HN 0.262 nan 8.360 nan 0.000 0.467 235 L N -1.279 119.984 121.223 0.067 0.000 2.558 235 L HA 0.156 4.563 4.340 0.111 0.000 0.225 235 L C 1.549 178.463 176.870 0.073 0.000 1.128 235 L CA 0.634 55.522 54.840 0.080 0.000 0.868 235 L CB 0.504 42.620 42.059 0.095 0.000 1.006 235 L HN 0.423 nan 8.230 nan 0.000 0.454 236 G N -0.997 107.836 108.800 0.055 0.000 2.559 236 G HA2 -0.084 3.943 3.960 0.111 0.000 0.202 236 G HA3 -0.084 3.943 3.960 0.111 0.000 0.202 236 G C 0.274 175.192 174.900 0.030 0.000 0.992 236 G CA -0.195 44.932 45.100 0.045 0.000 0.764 236 G HN 0.270 nan 8.290 nan 0.000 0.525 237 A N 1.155 123.990 122.820 0.025 0.000 2.450 237 A HA 0.594 4.980 4.320 0.111 0.000 0.255 237 A C 1.662 179.244 177.584 -0.005 0.000 1.096 237 A CA 1.393 53.434 52.037 0.006 0.000 0.778 237 A CB 0.327 19.322 19.000 -0.009 0.000 1.031 237 A HN 1.172 nan 8.150 nan 0.000 0.494 238 T N -0.163 114.387 114.554 -0.008 0.000 2.978 238 T HA 0.108 4.524 4.350 0.111 0.000 0.262 238 T C 0.450 175.131 174.700 -0.033 0.000 1.063 238 T CA 1.108 63.202 62.100 -0.010 0.000 1.140 238 T CB -0.281 68.587 68.868 -0.000 0.000 0.886 238 T HN 0.828 nan 8.240 nan 0.000 0.470 239 E N -0.709 119.456 120.200 -0.059 0.000 2.430 239 E HA 0.557 4.973 4.350 0.111 0.000 0.279 239 E C -1.804 174.687 176.600 -0.182 0.000 1.003 239 E CA -1.173 55.166 56.400 -0.101 0.000 0.801 239 E CB 1.416 31.070 29.700 -0.076 0.000 1.313 239 E HN 0.150 nan 8.360 nan 0.000 0.459 240 C N 1.339 120.445 119.300 -0.322 0.000 2.535 240 C HA 0.732 5.259 4.460 0.111 0.000 0.319 240 C C -0.169 174.424 174.990 -0.663 0.000 1.171 240 C CA -0.576 58.068 59.018 -0.623 0.000 1.394 240 C CB 0.266 27.317 27.740 -1.149 0.000 1.990 240 C HN 0.711 nan 8.230 nan 0.000 0.466 241 I N 0.760 121.055 120.570 -0.459 0.000 2.828 241 I HA 0.688 4.924 4.170 0.111 0.000 0.302 241 I C -1.117 175.069 176.117 0.114 0.000 1.101 241 I CA -0.422 60.804 61.300 -0.123 0.000 1.031 241 I CB 2.091 40.145 38.000 0.090 0.000 1.231 241 I HN 0.530 nan 8.210 nan 0.000 0.427 242 N N 4.679 123.547 118.700 0.281 0.000 2.442 242 N HA 0.477 5.283 4.740 0.111 0.000 0.274 242 N C -2.294 173.377 175.510 0.269 0.000 1.002 242 N CA -2.480 50.776 53.050 0.343 0.000 0.910 242 N CB 2.198 40.899 38.487 0.357 0.000 1.244 242 N HN 0.319 nan 8.380 nan 0.000 0.492 243 P HA -0.147 nan 4.420 nan 0.000 0.218 243 P C 0.416 177.859 177.300 0.237 0.000 1.146 243 P CA 1.480 64.740 63.100 0.267 0.000 0.820 243 P CB 0.327 32.141 31.700 0.190 0.000 0.778 244 Q N -1.548 118.343 119.800 0.152 0.000 2.444 244 Q HA -0.050 4.357 4.340 0.111 0.000 0.206 244 Q C 0.994 177.018 176.000 0.040 0.000 0.948 244 Q CA 0.487 56.346 55.803 0.094 0.000 0.946 244 Q CB -0.134 28.642 28.738 0.063 0.000 1.027 244 Q HN 0.298 nan 8.270 nan 0.000 0.513 245 D N -0.675 119.710 120.400 -0.025 0.000 2.333 245 D HA -0.025 4.682 4.640 0.111 0.000 0.208 245 D C -0.314 175.810 176.300 -0.292 0.000 0.984 245 D CA 0.664 54.529 54.000 -0.225 0.000 0.873 245 D CB 0.323 40.877 40.800 -0.410 0.000 0.935 245 D HN 0.161 nan 8.370 nan 0.000 0.521 246 Y N 0.370 120.690 120.300 0.034 0.000 2.419 246 Y HA 0.296 4.912 4.550 0.110 0.000 0.328 246 Y C 1.617 177.533 175.900 0.027 0.000 1.162 246 Y CA -0.581 57.536 58.100 0.028 0.000 1.174 246 Y CB 1.378 39.854 38.460 0.027 0.000 1.228 246 Y HN -0.422 nan 8.280 nan 0.000 0.473 247 K N 0.798 121.327 120.400 0.214 0.000 2.379 247 K HA 0.061 4.447 4.320 0.111 0.000 0.194 247 K C -0.340 176.321 176.600 0.101 0.000 1.031 247 K CA 0.323 56.682 56.287 0.121 0.000 1.037 247 K CB 0.304 32.856 32.500 0.086 0.000 0.824 247 K HN 0.587 nan 8.250 nan 0.000 0.516 248 K N 0.775 121.238 120.400 0.106 0.000 2.267 248 K HA 0.414 4.800 4.320 0.111 0.000 0.246 248 K C -2.958 173.654 176.600 0.020 0.000 0.954 248 K CA -2.344 53.970 56.287 0.045 0.000 0.824 248 K CB 1.090 33.600 32.500 0.016 0.000 1.167 248 K HN -0.353 nan 8.250 nan 0.000 0.431 249 P HA -0.118 nan 4.420 nan 0.000 0.259 249 P C 0.445 177.732 177.300 -0.021 0.000 1.163 249 P CA -0.041 63.066 63.100 0.010 0.000 0.760 249 P CB 0.201 31.904 31.700 0.005 0.000 0.762 250 I N 3.606 124.183 120.570 0.012 0.000 2.502 250 I HA -0.284 3.952 4.170 0.111 0.000 0.258 250 I C 1.925 178.050 176.117 0.013 0.000 1.172 250 I CA 1.653 62.947 61.300 -0.010 0.000 1.430 250 I CB -0.400 37.665 38.000 0.108 0.000 1.086 250 I HN 0.394 nan 8.210 nan 0.000 0.440 251 Q N -0.494 119.327 119.800 0.036 0.000 2.212 251 Q HA -0.126 4.280 4.340 0.111 0.000 0.199 251 Q C 1.624 177.609 176.000 -0.024 0.000 0.950 251 Q CA 0.959 56.780 55.803 0.031 0.000 0.863 251 Q CB -0.657 28.083 28.738 0.004 0.000 0.944 251 Q HN 0.423 nan 8.270 nan 0.000 0.465 252 E N 1.315 121.488 120.200 -0.045 0.000 2.072 252 E HA -0.052 4.364 4.350 0.111 0.000 0.191 252 E C 2.395 178.943 176.600 -0.087 0.000 0.985 252 E CA 0.941 57.306 56.400 -0.057 0.000 0.801 252 E CB -0.464 29.207 29.700 -0.049 0.000 0.750 252 E HN 0.182 nan 8.360 nan 0.000 0.452 253 V N 1.342 121.163 119.914 -0.155 0.000 2.252 253 V HA -0.261 3.926 4.120 0.111 0.000 0.249 253 V C 2.546 178.536 176.094 -0.173 0.000 1.056 253 V CA 1.628 63.775 62.300 -0.256 0.000 1.022 253 V CB -0.505 30.967 31.823 -0.585 0.000 0.641 253 V HN 0.184 nan 8.190 nan 0.000 0.445 254 L N -0.970 120.176 121.223 -0.128 0.000 2.093 254 L HA -0.166 4.240 4.340 0.111 0.000 0.208 254 L C 2.540 179.389 176.870 -0.035 0.000 1.085 254 L CA 1.556 56.355 54.840 -0.068 0.000 0.755 254 L CB -0.417 41.630 42.059 -0.020 0.000 0.904 254 L HN 0.258 nan 8.230 nan 0.000 0.435 255 K N -0.118 120.264 120.400 -0.031 0.000 2.009 255 K HA -0.211 4.175 4.320 0.111 0.000 0.210 255 K C 2.008 178.598 176.600 -0.017 0.000 1.049 255 K CA 1.618 57.895 56.287 -0.017 0.000 0.929 255 K CB -0.091 32.392 32.500 -0.029 0.000 0.714 255 K HN 0.292 nan 8.250 nan 0.000 0.440 256 E N 0.295 120.476 120.200 -0.032 0.000 2.118 256 E HA -0.225 4.191 4.350 0.111 0.000 0.195 256 E C 1.910 178.498 176.600 -0.020 0.000 0.992 256 E CA 1.220 57.605 56.400 -0.026 0.000 0.804 256 E CB -0.054 29.627 29.700 -0.033 0.000 0.741 256 E HN 0.313 nan 8.360 nan 0.000 0.458 257 M N 0.369 119.951 119.600 -0.029 0.000 2.492 257 M HA -0.064 4.483 4.480 0.111 0.000 0.262 257 M C 1.050 177.342 176.300 -0.012 0.000 1.090 257 M CA 1.338 56.625 55.300 -0.021 0.000 1.110 257 M CB 0.318 32.897 32.600 -0.035 0.000 1.407 257 M HN 0.019 nan 8.290 nan 0.000 0.470 258 T N -4.162 110.387 114.554 -0.008 0.000 3.231 258 T HA 0.202 4.618 4.350 0.111 0.000 0.292 258 T C -0.008 174.689 174.700 -0.004 0.000 1.001 258 T CA 0.135 62.233 62.100 -0.004 0.000 0.920 258 T CB 0.009 68.878 68.868 0.002 0.000 1.140 258 T HN 0.450 nan 8.240 nan 0.000 0.525 259 D N 1.112 121.513 120.400 0.001 0.000 2.760 259 D HA -0.036 4.670 4.640 0.111 0.000 0.244 259 D C 0.985 177.313 176.300 0.046 0.000 1.096 259 D CA 1.469 55.473 54.000 0.005 0.000 0.716 259 D CB -1.590 39.199 40.800 -0.019 0.000 1.075 259 D HN 1.231 nan 8.370 nan 0.000 0.434 260 G N -0.819 108.017 108.800 0.059 0.000 2.204 260 G HA2 0.402 4.428 3.960 0.111 0.000 0.244 260 G HA3 0.402 4.428 3.960 0.111 0.000 0.244 260 G C 1.006 176.004 174.900 0.163 0.000 1.062 260 G CA 0.660 45.821 45.100 0.101 0.000 0.798 260 G HN 1.978 nan 8.290 nan 0.000 0.496 261 G N -2.638 106.215 108.800 0.089 0.000 2.640 261 G HA2 0.460 4.486 3.960 0.111 0.000 0.686 261 G HA3 0.460 4.486 3.960 0.111 0.000 0.686 261 G C 0.246 175.179 174.900 0.055 0.000 1.229 261 G CA 0.119 45.262 45.100 0.071 0.000 0.796 261 G HN 2.011 nan 8.290 nan 0.000 0.654 262 V N -0.940 118.991 119.914 0.028 0.000 3.441 262 V HA 0.607 4.794 4.120 0.111 0.000 0.300 262 V C 0.987 177.046 176.094 -0.057 0.000 1.091 262 V CA 0.928 63.234 62.300 0.010 0.000 1.099 262 V CB 1.223 33.078 31.823 0.054 0.000 1.138 262 V HN 0.671 nan 8.190 nan 0.000 0.471 263 D N -0.447 119.884 120.400 -0.116 0.000 2.262 263 D HA 0.182 4.889 4.640 0.111 0.000 0.212 263 D C -0.044 175.863 176.300 -0.655 0.000 0.964 263 D CA 1.355 55.125 54.000 -0.384 0.000 0.875 263 D CB 0.123 40.664 40.800 -0.432 0.000 0.996 263 D HN 0.524 nan 8.370 nan 0.000 0.497 264 F N 0.842 120.769 119.950 -0.037 0.000 2.499 264 F HA 0.319 4.913 4.527 0.111 0.000 0.333 264 F C -0.014 175.645 175.800 -0.235 0.000 1.138 264 F CA -1.104 56.801 58.000 -0.158 0.000 0.945 264 F CB 1.738 40.705 39.000 -0.056 0.000 1.181 264 F HN -0.331 nan 8.300 nan 0.000 0.435 265 S N 2.093 117.675 115.700 -0.197 0.000 2.532 265 S HA 0.851 5.387 4.470 0.111 0.000 0.301 265 S C -1.202 173.198 174.600 -0.333 0.000 1.083 265 S CA -0.738 57.419 58.200 -0.073 0.000 1.025 265 S CB 1.671 64.912 63.200 0.067 0.000 1.056 265 S HN 0.279 nan 8.310 nan 0.000 0.494 266 F N 0.727 120.819 119.950 0.236 0.000 2.518 266 F HA 0.458 5.051 4.527 0.111 0.000 0.323 266 F C 0.345 176.271 175.800 0.209 0.000 1.129 266 F CA -0.619 57.492 58.000 0.185 0.000 0.920 266 F CB 1.787 40.879 39.000 0.153 0.000 1.160 266 F HN 0.612 nan 8.300 nan 0.000 0.440 267 E N 3.426 123.789 120.200 0.271 0.000 2.081 267 E HA 0.391 4.807 4.350 0.111 0.000 0.276 267 E C -1.091 175.644 176.600 0.225 0.000 0.950 267 E CA -0.209 56.309 56.400 0.197 0.000 0.776 267 E CB 1.554 31.284 29.700 0.051 0.000 1.094 267 E HN 0.508 nan 8.360 nan 0.000 0.402 268 V N 7.146 127.208 119.914 0.247 0.000 2.592 268 V HA 0.257 4.444 4.120 0.111 0.000 0.278 268 V C 0.666 176.869 176.094 0.183 0.000 1.087 268 V CA -0.049 62.368 62.300 0.195 0.000 1.282 268 V CB -0.364 31.563 31.823 0.174 0.000 1.543 268 V HN 0.658 nan 8.190 nan 0.000 0.606 269 I N 0.445 121.123 120.570 0.179 0.000 3.814 269 I HA 0.524 4.761 4.170 0.111 0.000 0.264 269 I C 1.584 177.805 176.117 0.173 0.000 1.145 269 I CA 0.614 62.020 61.300 0.177 0.000 1.375 269 I CB 0.650 38.754 38.000 0.173 0.000 1.638 269 I HN 0.477 nan 8.210 nan 0.000 0.432 270 G N 2.542 111.411 108.800 0.116 0.000 2.181 270 G HA2 -0.139 3.887 3.960 0.111 0.000 0.152 270 G HA3 -0.139 3.887 3.960 0.111 0.000 0.152 270 G C -0.140 174.764 174.900 0.008 0.000 1.026 270 G CA -0.540 44.589 45.100 0.048 0.000 0.699 270 G HN 0.221 nan 8.290 nan 0.000 0.497 271 R N -0.859 119.661 120.500 0.034 0.000 2.732 271 R HA 0.710 5.116 4.340 0.111 0.000 0.278 271 R C 1.528 177.838 176.300 0.017 0.000 0.976 271 R CA -0.942 55.171 56.100 0.023 0.000 0.963 271 R CB 1.152 31.480 30.300 0.048 0.000 1.150 271 R HN 0.075 nan 8.270 nan 0.000 0.478 272 L N 1.177 122.407 121.223 0.012 0.000 2.072 272 L HA -0.173 4.233 4.340 0.111 0.000 0.205 272 L C 1.798 178.678 176.870 0.018 0.000 1.079 272 L CA 1.246 56.096 54.840 0.018 0.000 0.752 272 L CB -0.406 41.662 42.059 0.016 0.000 0.906 272 L HN 0.771 nan 8.230 nan 0.000 0.436 273 D N -0.553 119.858 120.400 0.018 0.000 2.144 273 D HA -0.202 4.504 4.640 0.111 0.000 0.199 273 D C 1.808 178.105 176.300 -0.005 0.000 0.984 273 D CA 2.004 56.013 54.000 0.016 0.000 0.834 273 D CB -0.754 40.066 40.800 0.033 0.000 0.955 273 D HN 0.359 nan 8.370 nan 0.000 0.465 274 T N -2.440 112.110 114.554 -0.006 0.000 3.067 274 T HA 0.129 4.545 4.350 0.111 0.000 0.261 274 T C 2.112 176.687 174.700 -0.208 0.000 1.110 274 T CA 0.284 62.333 62.100 -0.086 0.000 1.113 274 T CB -0.268 68.625 68.868 0.041 0.000 0.917 274 T HN 0.077 nan 8.240 nan 0.000 0.499 275 M N -0.224 119.331 119.600 -0.075 0.000 2.288 275 M HA 0.235 4.781 4.480 0.111 0.000 0.266 275 M C 2.253 178.544 176.300 -0.015 0.000 1.072 275 M CA 1.017 56.306 55.300 -0.018 0.000 1.132 275 M CB -0.327 32.324 32.600 0.085 0.000 1.386 275 M HN 0.223 nan 8.290 nan 0.000 0.432 276 M N 0.842 120.420 119.600 -0.036 0.000 2.081 276 M HA 0.022 4.569 4.480 0.111 0.000 0.261 276 M C 2.253 178.457 176.300 -0.160 0.000 1.075 276 M CA 2.131 57.386 55.300 -0.074 0.000 1.133 276 M CB -0.642 31.935 32.600 -0.038 0.000 1.330 276 M HN 0.176 nan 8.290 nan 0.000 0.414 277 A N -1.273 121.452 122.820 -0.158 0.000 1.986 277 A HA -0.183 4.204 4.320 0.111 0.000 0.220 277 A C 2.362 179.757 177.584 -0.315 0.000 1.171 277 A CA 2.269 54.208 52.037 -0.164 0.000 0.640 277 A CB -1.327 17.634 19.000 -0.066 0.000 0.811 277 A HN 0.629 nan 8.150 nan 0.000 0.451 278 S N -1.336 114.019 115.700 -0.574 0.000 2.436 278 S HA -0.040 4.496 4.470 0.111 0.000 0.228 278 S C 1.797 176.217 174.600 -0.299 0.000 1.014 278 S CA 1.101 58.926 58.200 -0.625 0.000 0.950 278 S CB -0.374 62.401 63.200 -0.709 0.000 0.784 278 S HN 0.448 nan 8.310 nan 0.000 0.504 279 L N 1.799 122.838 121.223 -0.307 0.000 2.007 279 L HA 0.195 4.601 4.340 0.111 0.000 0.205 279 L C 2.126 178.810 176.870 -0.310 0.000 1.073 279 L CA 1.666 56.254 54.840 -0.421 0.000 0.744 279 L CB -0.842 40.794 42.059 -0.707 0.000 0.898 279 L HN 0.340 nan 8.230 nan 0.000 0.435 280 L N -0.178 120.892 121.223 -0.254 0.000 2.051 280 L HA -0.335 4.071 4.340 0.111 0.000 0.214 280 L C 2.882 179.679 176.870 -0.121 0.000 1.076 280 L CA 1.734 56.466 54.840 -0.179 0.000 0.758 280 L CB -1.156 40.821 42.059 -0.137 0.000 0.890 280 L HN 0.677 nan 8.230 nan 0.000 0.433 281 C N -0.766 118.492 119.300 -0.071 0.000 2.449 281 C HA 0.026 4.553 4.460 0.111 0.000 0.283 281 C C 1.801 176.784 174.990 -0.012 0.000 1.453 281 C CA -1.158 57.865 59.018 0.008 0.000 1.779 281 C CB -2.140 25.696 27.740 0.160 0.000 1.779 281 C HN 0.638 nan 8.230 nan 0.000 0.546 282 C N -0.112 119.147 119.300 -0.069 0.000 2.351 282 C HA 0.596 5.123 4.460 0.111 0.000 0.359 282 C C 0.413 175.357 174.990 -0.076 0.000 1.193 282 C CA -0.929 58.050 59.018 -0.065 0.000 2.270 282 C CB -0.565 27.108 27.740 -0.112 0.000 2.369 282 C HN 0.653 nan 8.230 nan 0.000 0.553 283 H N 0.861 119.853 119.070 -0.130 0.000 3.070 283 H HA 0.075 4.697 4.556 0.111 0.000 0.313 283 H C 1.424 176.674 175.328 -0.129 0.000 0.997 283 H CA 1.375 57.350 56.048 -0.121 0.000 1.438 283 H CB 0.576 30.262 29.762 -0.126 0.000 1.455 283 H HN 0.913 nan 8.280 nan 0.000 0.575 284 E N 3.414 123.278 120.200 -0.559 0.000 2.333 284 E HA -0.208 4.209 4.350 0.111 0.000 0.200 284 E C 0.682 177.131 176.600 -0.253 0.000 1.010 284 E CA 1.208 57.376 56.400 -0.388 0.000 0.841 284 E CB 0.049 29.503 29.700 -0.409 0.000 0.757 284 E HN 0.732 nan 8.360 nan 0.000 0.508 285 A N -0.688 122.034 122.820 -0.163 0.000 2.498 285 A HA 0.151 4.537 4.320 0.111 0.000 0.238 285 A C 1.486 179.111 177.584 0.067 0.000 1.225 285 A CA 0.224 52.265 52.037 0.006 0.000 0.978 285 A CB 0.177 19.213 19.000 0.060 0.000 1.142 285 A HN 0.481 nan 8.150 nan 0.000 0.552 286 C N -2.588 116.783 119.300 0.118 0.000 4.015 286 C HA 0.580 5.107 4.460 0.111 0.000 0.323 286 C C 1.097 176.004 174.990 -0.137 0.000 1.724 286 C CA -0.257 58.749 59.018 -0.021 0.000 1.828 286 C CB -0.665 27.040 27.740 -0.059 0.000 3.083 286 C HN 0.535 nan 8.230 nan 0.000 0.640 287 G N 1.187 109.919 108.800 -0.114 0.000 2.420 287 G HA2 0.537 4.564 3.960 0.111 0.000 0.284 287 G HA3 0.537 4.564 3.960 0.111 0.000 0.284 287 G C -0.707 174.080 174.900 -0.188 0.000 1.177 287 G CA 0.157 45.133 45.100 -0.208 0.000 0.841 287 G HN 0.312 nan 8.290 nan 0.000 0.527 288 T N 0.648 115.071 114.554 -0.219 0.000 2.786 288 T HA 0.476 4.892 4.350 0.111 0.000 0.283 288 T C -0.147 174.514 174.700 -0.066 0.000 0.992 288 T CA -0.236 61.829 62.100 -0.058 0.000 0.954 288 T CB 1.433 70.371 68.868 0.115 0.000 0.934 288 T HN 0.417 nan 8.240 nan 0.000 0.440 289 S N 2.713 118.386 115.700 -0.045 0.000 2.433 289 S HA 0.611 5.148 4.470 0.111 0.000 0.310 289 S C -0.333 174.312 174.600 0.076 0.000 1.097 289 S CA -0.577 57.593 58.200 -0.050 0.000 1.103 289 S CB 0.411 63.560 63.200 -0.084 0.000 0.992 289 S HN 0.487 nan 8.310 nan 0.000 0.469 290 V N 6.775 126.651 119.914 -0.063 0.000 2.417 290 V HA 0.485 4.671 4.120 0.111 0.000 0.291 290 V C -0.152 176.003 176.094 0.102 0.000 1.024 290 V CA -0.653 61.659 62.300 0.020 0.000 0.861 290 V CB 1.510 33.309 31.823 -0.039 0.000 0.985 290 V HN 0.794 nan 8.190 nan 0.000 0.436 291 I N 4.883 125.507 120.570 0.090 0.000 2.315 291 I HA 0.284 4.520 4.170 0.111 0.000 0.291 291 I C 0.583 176.748 176.117 0.080 0.000 1.006 291 I CA 0.012 61.353 61.300 0.069 0.000 1.265 291 I CB 1.622 39.599 38.000 -0.038 0.000 1.387 291 I HN 0.416 nan 8.210 nan 0.000 0.475 292 V N 4.970 124.959 119.914 0.125 0.000 3.219 292 V HA 0.185 4.372 4.120 0.111 0.000 0.240 292 V C 1.256 177.421 176.094 0.119 0.000 1.222 292 V CA 0.178 62.559 62.300 0.134 0.000 1.181 292 V CB 0.258 32.187 31.823 0.177 0.000 0.941 292 V HN 0.816 nan 8.190 nan 0.000 0.471 293 G N 0.752 109.624 108.800 0.121 0.000 2.491 293 G HA2 0.379 4.405 3.960 0.111 0.000 0.242 293 G HA3 0.379 4.405 3.960 0.111 0.000 0.242 293 G C -0.522 174.432 174.900 0.090 0.000 1.266 293 G CA 0.045 45.222 45.100 0.129 0.000 0.844 293 G HN 0.091 nan 8.290 nan 0.000 0.571 294 V N 4.417 124.401 119.914 0.117 0.000 2.432 294 V HA 0.236 4.422 4.120 0.111 0.000 0.275 294 V C -1.695 174.353 176.094 -0.077 0.000 1.043 294 V CA -1.223 61.104 62.300 0.045 0.000 0.925 294 V CB 1.546 33.448 31.823 0.132 0.000 0.985 294 V HN 0.613 nan 8.190 nan 0.000 0.466 295 P HA 0.235 nan 4.420 nan 0.000 0.272 295 P C -2.582 174.647 177.300 -0.117 0.000 1.223 295 P CA -1.371 61.676 63.100 -0.088 0.000 0.784 295 P CB -0.189 31.472 31.700 -0.066 0.000 0.923 296 P HA 0.091 nan 4.420 nan 0.000 0.271 296 P C -0.411 176.858 177.300 -0.052 0.000 1.220 296 P CA -0.088 62.957 63.100 -0.092 0.000 0.768 296 P CB 0.261 31.919 31.700 -0.070 0.000 0.848 297 A N 3.615 126.414 122.820 -0.036 0.000 2.615 297 A HA -0.001 4.385 4.320 0.111 0.000 0.240 297 A C 1.315 178.889 177.584 -0.017 0.000 1.003 297 A CA 1.041 53.067 52.037 -0.018 0.000 0.778 297 A CB -1.170 17.827 19.000 -0.004 0.000 0.907 297 A HN 0.622 nan 8.150 nan 0.000 0.507 298 S N 0.220 115.910 115.700 -0.017 0.000 3.358 298 S HA -0.189 4.347 4.470 0.111 0.000 0.309 298 S C 0.363 174.953 174.600 -0.017 0.000 1.247 298 S CA 1.741 59.932 58.200 -0.016 0.000 0.961 298 S CB -1.452 61.742 63.200 -0.009 0.000 1.074 298 S HN 0.903 nan 8.310 nan 0.000 0.625 299 Q N 0.231 120.018 119.800 -0.022 0.000 2.214 299 Q HA 0.506 4.912 4.340 0.111 0.000 0.251 299 Q C 0.085 176.074 176.000 -0.018 0.000 0.936 299 Q CA -0.328 55.465 55.803 -0.017 0.000 0.894 299 Q CB 0.902 29.630 28.738 -0.018 0.000 1.252 299 Q HN 0.469 nan 8.270 nan 0.000 0.448 300 N N 0.805 119.500 118.700 -0.008 0.000 2.328 300 N HA 0.558 5.364 4.740 0.111 0.000 0.299 300 N C -1.420 174.099 175.510 0.015 0.000 1.179 300 N CA -0.596 52.452 53.050 -0.003 0.000 0.793 300 N CB 1.570 40.057 38.487 -0.001 0.000 1.366 300 N HN 0.236 nan 8.380 nan 0.000 0.493 301 L N 1.142 122.385 121.223 0.033 0.000 2.333 301 L HA 0.385 4.791 4.340 0.111 0.000 0.280 301 L C -0.432 176.480 176.870 0.070 0.000 1.004 301 L CA -0.531 54.350 54.840 0.068 0.000 0.820 301 L CB 1.882 44.025 42.059 0.141 0.000 1.247 301 L HN 0.468 nan 8.230 nan 0.000 0.416 302 S N 4.584 120.314 115.700 0.050 0.000 2.473 302 S HA 0.416 4.953 4.470 0.111 0.000 0.312 302 S C -0.157 174.467 174.600 0.040 0.000 1.087 302 S CA -0.501 57.722 58.200 0.039 0.000 1.077 302 S CB -0.208 63.003 63.200 0.019 0.000 1.065 302 S HN 0.436 nan 8.310 nan 0.000 0.510 303 I N 1.138 121.745 120.570 0.062 0.000 2.577 303 I HA 0.566 4.803 4.170 0.111 0.000 0.305 303 I C 0.031 176.149 176.117 0.000 0.000 0.986 303 I CA -0.804 60.509 61.300 0.021 0.000 1.189 303 I CB 1.009 39.030 38.000 0.034 0.000 1.355 303 I HN 0.249 nan 8.210 nan 0.000 0.476 304 N N 5.154 123.832 118.700 -0.036 0.000 2.422 304 N HA 0.312 5.118 4.740 0.111 0.000 0.264 304 N C -1.949 173.539 175.510 -0.037 0.000 1.063 304 N CA -1.901 51.130 53.050 -0.033 0.000 0.959 304 N CB 1.541 40.001 38.487 -0.046 0.000 1.087 304 N HN 0.449 nan 8.380 nan 0.000 0.483 305 P HA -0.103 nan 4.420 nan 0.000 0.220 305 P C 1.674 178.953 177.300 -0.034 0.000 1.144 305 P CA 0.993 64.086 63.100 -0.012 0.000 0.800 305 P CB 0.233 31.934 31.700 0.002 0.000 0.772 306 M N -1.293 118.280 119.600 -0.043 0.000 2.267 306 M HA -0.116 4.430 4.480 0.111 0.000 0.263 306 M C 1.850 178.102 176.300 -0.080 0.000 1.063 306 M CA 1.376 56.643 55.300 -0.054 0.000 1.090 306 M CB -0.954 31.615 32.600 -0.052 0.000 1.392 306 M HN 0.041 nan 8.290 nan 0.000 0.422 307 L N -0.611 120.550 121.223 -0.104 0.000 2.187 307 L HA -0.227 4.179 4.340 0.111 0.000 0.213 307 L C 2.095 178.872 176.870 -0.154 0.000 1.100 307 L CA 1.046 55.795 54.840 -0.152 0.000 0.765 307 L CB -0.563 41.370 42.059 -0.210 0.000 0.904 307 L HN 0.344 nan 8.230 nan 0.000 0.437 308 L N -1.625 119.532 121.223 -0.110 0.000 2.408 308 L HA -0.056 4.350 4.340 0.111 0.000 0.215 308 L C 2.260 179.097 176.870 -0.054 0.000 1.081 308 L CA -0.074 54.719 54.840 -0.079 0.000 0.840 308 L CB -0.057 41.985 42.059 -0.029 0.000 1.002 308 L HN 0.130 nan 8.230 nan 0.000 0.468 309 L N 0.390 121.585 121.223 -0.047 0.000 2.079 309 L HA -0.203 4.203 4.340 0.111 0.000 0.210 309 L C 2.603 179.447 176.870 -0.042 0.000 1.081 309 L CA 2.401 57.219 54.840 -0.036 0.000 0.752 309 L CB -0.673 41.366 42.059 -0.033 0.000 0.896 309 L HN 0.408 nan 8.230 nan 0.000 0.433 310 T N -3.552 110.966 114.554 -0.060 0.000 3.025 310 T HA 0.157 4.573 4.350 0.111 0.000 0.270 310 T C 1.393 176.059 174.700 -0.057 0.000 1.126 310 T CA 0.717 62.779 62.100 -0.064 0.000 1.105 310 T CB -0.346 68.468 68.868 -0.091 0.000 0.884 310 T HN 0.625 nan 8.240 nan 0.000 0.522 311 G N 0.512 109.279 108.800 -0.054 0.000 2.234 311 G HA2 -0.113 3.914 3.960 0.111 0.000 0.153 311 G HA3 -0.113 3.914 3.960 0.111 0.000 0.153 311 G C 0.051 174.918 174.900 -0.054 0.000 1.013 311 G CA -0.697 44.377 45.100 -0.043 0.000 0.712 311 G HN 0.555 nan 8.290 nan 0.000 0.491 312 R N 0.658 121.111 120.500 -0.078 0.000 2.539 312 R HA 0.543 4.950 4.340 0.111 0.000 0.275 312 R C -0.403 175.869 176.300 -0.046 0.000 1.077 312 R CA 0.384 56.428 56.100 -0.094 0.000 1.097 312 R CB 0.666 30.873 30.300 -0.156 0.000 1.018 312 R HN 0.111 nan 8.270 nan 0.000 0.483 313 T N 2.508 117.046 114.554 -0.026 0.000 2.779 313 T HA 0.214 4.631 4.350 0.111 0.000 0.280 313 T C -1.345 173.419 174.700 0.107 0.000 0.987 313 T CA -0.438 61.688 62.100 0.043 0.000 0.966 313 T CB 0.724 69.615 68.868 0.039 0.000 0.933 313 T HN 0.376 nan 8.240 nan 0.000 0.442 314 W N 5.962 127.233 121.300 -0.048 0.000 2.411 314 W HA 0.563 5.290 4.660 0.111 0.000 0.317 314 W C -0.411 176.082 176.519 -0.044 0.000 1.030 314 W CA -1.713 55.599 57.345 -0.054 0.000 1.239 314 W CB 0.779 30.206 29.460 -0.055 0.000 1.304 314 W HN 0.696 nan 8.180 nan 0.000 0.437 315 K N 3.718 124.215 120.400 0.162 0.000 2.469 315 K HA 0.979 5.365 4.320 0.111 0.000 0.268 315 K C -0.430 176.137 176.600 -0.054 0.000 1.027 315 K CA -1.152 55.135 56.287 0.000 0.000 0.893 315 K CB 1.893 34.410 32.500 0.029 0.000 1.460 315 K HN 0.436 nan 8.250 nan 0.000 0.449 316 G N -0.705 108.044 108.800 -0.086 0.000 2.695 316 G HA2 0.798 4.825 3.960 0.111 0.000 0.290 316 G HA3 0.798 4.825 3.960 0.111 0.000 0.290 316 G C -1.746 173.123 174.900 -0.051 0.000 1.410 316 G CA -0.599 44.456 45.100 -0.075 0.000 0.844 316 G HN 0.799 nan 8.290 nan 0.000 0.478 317 A N -0.954 121.857 122.820 -0.015 0.000 2.586 317 A HA 0.803 5.190 4.320 0.111 0.000 0.290 317 A C -1.760 175.857 177.584 0.054 0.000 1.086 317 A CA -0.487 51.549 52.037 -0.001 0.000 0.665 317 A CB 1.524 20.537 19.000 0.021 0.000 1.279 317 A HN 1.509 nan 8.150 nan 0.000 0.423 318 V N 0.880 120.848 119.914 0.089 0.000 2.555 318 V HA 0.544 4.731 4.120 0.111 0.000 0.302 318 V C -0.145 176.137 176.094 0.313 0.000 1.038 318 V CA 0.262 62.677 62.300 0.192 0.000 0.887 318 V CB 1.275 33.184 31.823 0.143 0.000 0.991 318 V HN 1.171 nan 8.190 nan 0.000 0.434 319 Y N 4.004 124.478 120.300 0.289 0.000 4.079 319 Y HA -0.265 4.352 4.550 0.111 0.000 0.223 319 Y C 1.472 177.534 175.900 0.271 0.000 1.155 319 Y CA 1.531 59.816 58.100 0.308 0.000 1.805 319 Y CB -1.231 37.324 38.460 0.158 0.000 1.571 319 Y HN 1.230 nan 8.280 nan 0.000 0.654 320 G N -0.737 108.245 108.800 0.303 0.000 2.203 320 G HA2 0.026 4.052 3.960 0.111 0.000 0.263 320 G HA3 0.026 4.052 3.960 0.111 0.000 0.263 320 G C 1.698 176.465 174.900 -0.222 0.000 1.012 320 G CA 1.272 46.413 45.100 0.068 0.000 0.749 320 G HN 2.062 nan 8.290 nan 0.000 0.512 321 G N -2.200 106.560 108.800 -0.066 0.000 2.155 321 G HA2 -0.210 3.816 3.960 0.111 0.000 0.257 321 G HA3 -0.210 3.816 3.960 0.111 0.000 0.257 321 G C 0.294 175.090 174.900 -0.172 0.000 0.983 321 G CA 0.484 45.505 45.100 -0.131 0.000 0.676 321 G HN 1.155 nan 8.290 nan 0.000 0.528 322 F N 1.116 121.058 119.950 -0.012 0.000 2.427 322 F HA 0.443 5.037 4.527 0.111 0.000 0.352 322 F C 1.207 176.927 175.800 -0.133 0.000 1.100 322 F CA -0.380 57.564 58.000 -0.094 0.000 1.191 322 F CB 0.983 39.873 39.000 -0.183 0.000 1.128 322 F HN -0.117 nan 8.300 nan 0.000 0.533 323 K N 2.445 122.903 120.400 0.095 0.000 2.310 323 K HA 0.090 4.477 4.320 0.111 0.000 0.290 323 K C 1.220 177.795 176.600 -0.041 0.000 1.077 323 K CA 0.069 56.369 56.287 0.021 0.000 0.922 323 K CB 0.837 33.353 32.500 0.026 0.000 1.057 323 K HN 0.836 nan 8.250 nan 0.000 0.479 324 S N 3.483 119.106 115.700 -0.128 0.000 2.378 324 S HA -0.313 4.224 4.470 0.111 0.000 0.229 324 S C 1.811 176.333 174.600 -0.131 0.000 1.052 324 S CA 1.401 59.454 58.200 -0.244 0.000 1.084 324 S CB -0.130 63.024 63.200 -0.078 0.000 0.950 324 S HN 0.657 nan 8.310 nan 0.000 0.440 325 K N 0.908 121.277 120.400 -0.051 0.000 2.217 325 K HA 0.011 4.397 4.320 0.111 0.000 0.202 325 K C 2.230 178.814 176.600 -0.027 0.000 1.051 325 K CA 1.214 57.485 56.287 -0.026 0.000 0.952 325 K CB -0.049 32.446 32.500 -0.007 0.000 0.736 325 K HN 0.625 nan 8.250 nan 0.000 0.453 326 E N -1.070 119.117 120.200 -0.021 0.000 2.140 326 E HA -0.030 4.386 4.350 0.111 0.000 0.191 326 E C 1.880 178.473 176.600 -0.013 0.000 0.973 326 E CA 0.648 57.045 56.400 -0.004 0.000 0.829 326 E CB 0.133 29.843 29.700 0.017 0.000 0.781 326 E HN 0.371 nan 8.360 nan 0.000 0.466 327 G N 2.161 110.941 108.800 -0.033 0.000 2.464 327 G HA2 -0.192 3.835 3.960 0.111 0.000 0.214 327 G HA3 -0.192 3.835 3.960 0.111 0.000 0.214 327 G C 1.529 176.297 174.900 -0.220 0.000 1.218 327 G CA 0.392 45.438 45.100 -0.090 0.000 0.794 327 G HN 0.034 nan 8.290 nan 0.000 0.542 328 I N 2.258 122.679 120.570 -0.249 0.000 2.236 328 I HA -0.125 4.111 4.170 0.111 0.000 0.249 328 I C 0.015 176.077 176.117 -0.092 0.000 1.102 328 I CA 1.107 62.294 61.300 -0.188 0.000 1.365 328 I CB -2.148 35.780 38.000 -0.120 0.000 1.051 328 I HN 0.141 nan 8.210 nan 0.000 0.420 329 P HA -0.175 nan 4.420 nan 0.000 0.212 329 P C 1.778 179.072 177.300 -0.009 0.000 1.178 329 P CA 1.686 64.772 63.100 -0.024 0.000 0.915 329 P CB -0.111 31.581 31.700 -0.014 0.000 0.788 330 K N -0.540 119.855 120.400 -0.007 0.000 2.074 330 K HA -0.140 4.247 4.320 0.111 0.000 0.209 330 K C 2.133 178.762 176.600 0.048 0.000 1.048 330 K CA 1.250 57.551 56.287 0.025 0.000 0.926 330 K CB -0.913 31.611 32.500 0.040 0.000 0.713 330 K HN 0.160 nan 8.250 nan 0.000 0.444 331 L N 0.754 121.980 121.223 0.006 0.000 2.265 331 L HA -0.162 4.244 4.340 0.111 0.000 0.215 331 L C 2.234 179.229 176.870 0.208 0.000 1.117 331 L CA 0.619 55.522 54.840 0.106 0.000 0.782 331 L CB -0.169 41.854 42.059 -0.060 0.000 0.914 331 L HN 0.036 nan 8.230 nan 0.000 0.441 332 V N -0.507 119.459 119.914 0.088 0.000 2.331 332 V HA -0.158 4.028 4.120 0.111 0.000 0.242 332 V C 2.665 178.810 176.094 0.085 0.000 1.034 332 V CA 1.443 63.786 62.300 0.072 0.000 1.027 332 V CB -0.439 31.386 31.823 0.002 0.000 0.667 332 V HN 0.448 nan 8.190 nan 0.000 0.457 333 A N 0.251 123.100 122.820 0.049 0.000 1.915 333 A HA -0.360 4.027 4.320 0.111 0.000 0.220 333 A C 1.924 179.507 177.584 -0.002 0.000 1.198 333 A CA 2.589 54.642 52.037 0.025 0.000 0.647 333 A CB -0.881 18.135 19.000 0.027 0.000 0.825 333 A HN 0.560 nan 8.150 nan 0.000 0.456 334 D N -1.415 119.004 120.400 0.033 0.000 2.104 334 D HA -0.150 4.557 4.640 0.111 0.000 0.194 334 D C 1.597 177.703 176.300 -0.323 0.000 0.994 334 D CA 1.454 55.449 54.000 -0.009 0.000 0.830 334 D CB -0.494 40.454 40.800 0.247 0.000 0.959 334 D HN 0.497 nan 8.370 nan 0.000 0.452 335 F N 0.968 120.547 119.950 -0.618 0.000 2.091 335 F HA -0.259 4.336 4.527 0.112 0.000 0.299 335 F C 2.152 177.654 175.800 -0.497 0.000 1.103 335 F CA 1.395 58.827 58.000 -0.945 0.000 1.228 335 F CB -0.147 38.477 39.000 -0.627 0.000 0.984 335 F HN -0.154 nan 8.300 nan 0.000 0.477 336 M N 0.717 120.176 119.600 -0.234 0.000 2.086 336 M HA -0.122 4.425 4.480 0.111 0.000 0.261 336 M C 2.487 178.615 176.300 -0.288 0.000 1.067 336 M CA 1.697 56.867 55.300 -0.216 0.000 1.116 336 M CB -2.187 30.388 32.600 -0.043 0.000 1.348 336 M HN 0.309 nan 8.290 nan 0.000 0.407 337 A N -0.532 122.151 122.820 -0.227 0.000 2.259 337 A HA -0.119 4.268 4.320 0.111 0.000 0.212 337 A C 1.467 178.913 177.584 -0.230 0.000 1.178 337 A CA 1.450 53.378 52.037 -0.181 0.000 0.734 337 A CB -0.648 18.286 19.000 -0.109 0.000 0.774 337 A HN 0.610 nan 8.150 nan 0.000 0.481 338 K N -3.188 116.982 120.400 -0.384 0.000 3.423 338 K HA -0.198 4.188 4.320 0.111 0.000 0.306 338 K C 0.781 177.192 176.600 -0.316 0.000 1.331 338 K CA 1.124 57.163 56.287 -0.413 0.000 0.905 338 K CB -1.371 30.966 32.500 -0.272 0.000 1.332 338 K HN 0.388 nan 8.250 nan 0.000 0.473 339 K N -0.149 120.076 120.400 -0.291 0.000 2.152 339 K HA -0.014 4.372 4.320 0.111 0.000 0.206 339 K C 0.613 177.245 176.600 0.053 0.000 1.048 339 K CA 1.957 58.208 56.287 -0.060 0.000 0.933 339 K CB -0.069 32.504 32.500 0.122 0.000 0.721 339 K HN 0.454 nan 8.250 nan 0.000 0.447 340 F N -4.585 115.291 119.950 -0.123 0.000 2.745 340 F HA 0.585 5.178 4.527 0.110 0.000 0.316 340 F C -0.751 174.948 175.800 -0.167 0.000 1.155 340 F CA -1.470 56.470 58.000 -0.099 0.000 0.937 340 F CB 1.331 40.274 39.000 -0.095 0.000 1.361 340 F HN -0.378 nan 8.300 nan 0.000 0.472 341 S N 0.401 116.193 115.700 0.153 0.000 2.538 341 S HA 0.632 5.169 4.470 0.111 0.000 0.288 341 S C -0.337 174.364 174.600 0.168 0.000 1.108 341 S CA -0.732 57.506 58.200 0.064 0.000 0.971 341 S CB 1.422 64.627 63.200 0.008 0.000 1.041 341 S HN 0.810 nan 8.310 nan 0.000 0.483 342 L N 3.081 124.426 121.223 0.204 0.000 2.554 342 L HA 0.235 4.641 4.340 0.111 0.000 0.225 342 L C 1.242 178.163 176.870 0.085 0.000 1.104 342 L CA 0.168 55.071 54.840 0.105 0.000 0.866 342 L CB -0.266 41.812 42.059 0.031 0.000 1.047 342 L HN 0.563 nan 8.230 nan 0.000 0.468 343 D N 1.465 121.917 120.400 0.086 0.000 2.203 343 D HA -0.232 4.474 4.640 0.111 0.000 0.199 343 D C 2.195 178.519 176.300 0.040 0.000 0.997 343 D CA 1.564 55.595 54.000 0.052 0.000 0.863 343 D CB 0.072 40.894 40.800 0.037 0.000 0.928 343 D HN 0.350 nan 8.370 nan 0.000 0.458 344 A N -0.311 122.542 122.820 0.054 0.000 2.067 344 A HA 0.018 4.404 4.320 0.111 0.000 0.217 344 A C 2.040 179.655 177.584 0.050 0.000 1.156 344 A CA 0.478 52.544 52.037 0.048 0.000 0.683 344 A CB -0.343 18.694 19.000 0.061 0.000 0.808 344 A HN 0.201 nan 8.150 nan 0.000 0.455 345 L N -0.626 120.636 121.223 0.065 0.000 2.095 345 L HA 0.078 4.485 4.340 0.111 0.000 0.204 345 L C 0.444 177.341 176.870 0.045 0.000 1.080 345 L CA 0.455 55.336 54.840 0.068 0.000 0.759 345 L CB -0.426 41.690 42.059 0.095 0.000 0.914 345 L HN 0.214 nan 8.230 nan 0.000 0.439 346 I N 1.298 121.887 120.570 0.031 0.000 2.372 346 I HA -0.074 4.163 4.170 0.111 0.000 0.298 346 I C 1.537 177.650 176.117 -0.007 0.000 1.137 346 I CA 0.026 61.336 61.300 0.017 0.000 1.314 346 I CB 0.657 38.663 38.000 0.009 0.000 1.444 346 I HN 0.219 nan 8.210 nan 0.000 0.541 347 T N 1.529 116.081 114.554 -0.003 0.000 3.044 347 T HA 0.109 4.525 4.350 0.111 0.000 0.255 347 T C 0.754 175.273 174.700 -0.301 0.000 1.073 347 T CA 0.571 62.598 62.100 -0.123 0.000 1.125 347 T CB 0.069 68.887 68.868 -0.084 0.000 0.908 347 T HN 0.423 nan 8.240 nan 0.000 0.480 348 H N -0.261 118.787 119.070 -0.036 0.000 2.851 348 H HA 0.645 5.268 4.556 0.111 0.000 0.372 348 H C -1.534 173.764 175.328 -0.051 0.000 1.158 348 H CA -0.793 55.228 56.048 -0.045 0.000 1.159 348 H CB 2.590 32.316 29.762 -0.059 0.000 1.757 348 H HN 0.012 nan 8.280 nan 0.000 0.546 349 V N 4.325 124.281 119.914 0.070 0.000 2.531 349 V HA 0.387 4.574 4.120 0.111 0.000 0.301 349 V C -0.218 175.874 176.094 -0.002 0.000 1.034 349 V CA -0.566 61.742 62.300 0.013 0.000 0.865 349 V CB 2.010 33.831 31.823 -0.003 0.000 0.995 349 V HN 0.464 nan 8.190 nan 0.000 0.424 350 L N 6.023 127.220 121.223 -0.043 0.000 2.350 350 L HA 0.649 5.056 4.340 0.111 0.000 0.260 350 L C -2.507 174.301 176.870 -0.104 0.000 1.015 350 L CA -1.993 52.802 54.840 -0.074 0.000 0.821 350 L CB 3.436 45.430 42.059 -0.109 0.000 1.370 350 L HN 0.388 nan 8.230 nan 0.000 0.416 351 P HA 0.003 nan 4.420 nan 0.000 0.274 351 P C 0.569 177.761 177.300 -0.180 0.000 1.237 351 P CA -0.317 62.713 63.100 -0.118 0.000 0.793 351 P CB 0.792 32.445 31.700 -0.079 0.000 0.977 352 F N 2.502 122.185 119.950 -0.445 0.000 2.147 352 F HA -0.237 4.348 4.527 0.098 0.000 0.301 352 F C 1.652 177.231 175.800 -0.368 0.000 1.084 352 F CA 1.983 59.638 58.000 -0.575 0.000 1.268 352 F CB -0.734 37.734 39.000 -0.885 0.000 1.009 352 F HN 0.255 nan 8.300 nan 0.000 0.486 353 E N 0.197 120.121 120.200 -0.460 0.000 2.265 353 E HA -0.151 4.265 4.350 0.111 0.000 0.196 353 E C 1.602 177.967 176.600 -0.392 0.000 0.996 353 E CA 1.035 57.152 56.400 -0.471 0.000 0.832 353 E CB -0.290 29.284 29.700 -0.210 0.000 0.756 353 E HN 0.361 nan 8.360 nan 0.000 0.491 354 K N 0.266 120.474 120.400 -0.321 0.000 2.469 354 K HA 0.183 4.570 4.320 0.111 0.000 0.201 354 K C 1.407 177.837 176.600 -0.283 0.000 1.028 354 K CA -0.179 55.959 56.287 -0.248 0.000 1.170 354 K CB -0.010 32.386 32.500 -0.173 0.000 0.874 354 K HN 0.125 nan 8.250 nan 0.000 0.507 355 I N 0.912 121.226 120.570 -0.428 0.000 2.185 355 I HA -0.441 3.796 4.170 0.111 0.000 0.246 355 I C 1.510 177.467 176.117 -0.266 0.000 1.088 355 I CA 1.610 62.631 61.300 -0.466 0.000 1.347 355 I CB 0.037 37.535 38.000 -0.837 0.000 1.041 355 I HN 0.380 nan 8.210 nan 0.000 0.415 356 N N 0.369 118.932 118.700 -0.228 0.000 2.166 356 N HA -0.231 4.575 4.740 0.111 0.000 0.186 356 N C 1.776 177.263 175.510 -0.038 0.000 1.019 356 N CA 1.316 54.321 53.050 -0.075 0.000 0.856 356 N CB -0.290 38.166 38.487 -0.051 0.000 0.993 356 N HN 0.551 nan 8.380 nan 0.000 0.426 357 E N 0.627 120.769 120.200 -0.096 0.000 2.150 357 E HA -0.091 4.325 4.350 0.111 0.000 0.193 357 E C 1.851 178.367 176.600 -0.140 0.000 0.985 357 E CA 0.722 57.060 56.400 -0.104 0.000 0.814 357 E CB -0.077 29.555 29.700 -0.114 0.000 0.752 357 E HN 0.332 nan 8.360 nan 0.000 0.466 358 G N 0.093 108.801 108.800 -0.154 0.000 2.418 358 G HA2 -0.238 3.789 3.960 0.111 0.000 0.217 358 G HA3 -0.238 3.789 3.960 0.111 0.000 0.217 358 G C 1.250 175.979 174.900 -0.285 0.000 1.158 358 G CA 0.337 45.298 45.100 -0.232 0.000 0.771 358 G HN 0.202 nan 8.290 nan 0.000 0.545 359 F N 1.396 121.165 119.950 -0.303 0.000 2.407 359 F HA 0.076 4.672 4.527 0.114 0.000 0.299 359 F C 2.251 177.682 175.800 -0.615 0.000 1.097 359 F CA 0.921 58.680 58.000 -0.402 0.000 1.422 359 F CB 0.170 38.998 39.000 -0.286 0.000 1.067 359 F HN 0.090 nan 8.300 nan 0.000 0.539 360 D N -0.015 120.256 120.400 -0.215 0.000 2.194 360 D HA -0.078 4.629 4.640 0.111 0.000 0.204 360 D C 2.480 178.705 176.300 -0.125 0.000 0.964 360 D CA 0.845 54.756 54.000 -0.148 0.000 0.846 360 D CB -0.273 40.491 40.800 -0.059 0.000 0.962 360 D HN 0.269 nan 8.370 nan 0.000 0.490 361 L N 0.306 121.413 121.223 -0.193 0.000 2.027 361 L HA -0.158 4.248 4.340 0.111 0.000 0.206 361 L C 2.456 179.239 176.870 -0.145 0.000 1.074 361 L CA 0.476 55.190 54.840 -0.211 0.000 0.745 361 L CB -0.352 41.469 42.059 -0.398 0.000 0.898 361 L HN 0.055 nan 8.230 nan 0.000 0.433 362 L N -0.102 121.011 121.223 -0.183 0.000 1.971 362 L HA -0.293 4.113 4.340 0.111 0.000 0.215 362 L C 2.469 179.378 176.870 0.065 0.000 1.072 362 L CA 1.984 56.768 54.840 -0.093 0.000 0.758 362 L CB -0.809 41.147 42.059 -0.172 0.000 0.889 362 L HN 0.261 nan 8.230 nan 0.000 0.433 363 H N -1.897 117.171 119.070 -0.004 0.000 2.539 363 H HA -0.077 4.545 4.556 0.110 0.000 0.292 363 H C 1.428 176.762 175.328 0.011 0.000 1.069 363 H CA 0.695 56.758 56.048 0.025 0.000 1.244 363 H CB 0.058 29.852 29.762 0.052 0.000 1.365 363 H HN 0.372 nan 8.280 nan 0.000 0.575 364 S N -1.028 114.734 115.700 0.103 0.000 2.539 364 S HA 0.194 4.731 4.470 0.111 0.000 0.221 364 S C 1.530 176.147 174.600 0.028 0.000 0.987 364 S CA 0.406 58.637 58.200 0.052 0.000 0.929 364 S CB 1.262 64.479 63.200 0.027 0.000 0.832 364 S HN 0.714 nan 8.310 nan 0.000 0.492 365 G N 2.327 111.143 108.800 0.026 0.000 2.143 365 G HA2 -0.255 3.771 3.960 0.111 0.000 0.248 365 G HA3 -0.255 3.771 3.960 0.111 0.000 0.248 365 G C 0.788 175.694 174.900 0.011 0.000 0.991 365 G CA 0.404 45.511 45.100 0.012 0.000 0.689 365 G HN 0.361 nan 8.290 nan 0.000 0.522 366 K N 0.009 120.419 120.400 0.016 0.000 2.334 366 K HA 0.202 4.588 4.320 0.111 0.000 0.195 366 K C 1.304 177.982 176.600 0.130 0.000 1.045 366 K CA 1.159 57.477 56.287 0.052 0.000 1.004 366 K CB 0.462 32.979 32.500 0.029 0.000 0.837 366 K HN 0.814 nan 8.250 nan 0.000 0.510 367 S N -0.506 115.233 115.700 0.065 0.000 2.568 367 S HA 0.581 5.118 4.470 0.111 0.000 0.293 367 S C 0.847 175.482 174.600 0.059 0.000 1.089 367 S CA -0.916 57.356 58.200 0.121 0.000 0.945 367 S CB 1.805 65.005 63.200 -0.001 0.000 1.077 367 S HN -0.078 nan 8.310 nan 0.000 0.485 368 I N 0.060 120.673 120.570 0.072 0.000 5.440 368 I HA 0.321 4.557 4.170 0.111 0.000 0.231 368 I C 0.543 176.677 176.117 0.029 0.000 0.932 368 I CA -0.582 60.746 61.300 0.047 0.000 1.720 368 I CB 0.009 38.042 38.000 0.055 0.000 1.458 368 I HN 0.364 nan 8.210 nan 0.000 0.463 369 R N 1.805 122.326 120.500 0.035 0.000 2.265 369 R HA 0.373 4.779 4.340 0.111 0.000 0.319 369 R C -1.000 175.311 176.300 0.018 0.000 1.006 369 R CA -0.178 55.927 56.100 0.009 0.000 0.880 369 R CB 1.003 31.314 30.300 0.017 0.000 1.077 369 R HN 0.253 nan 8.270 nan 0.000 0.454 370 T N 2.673 117.206 114.554 -0.035 0.000 2.799 370 T HA 0.341 4.757 4.350 0.111 0.000 0.286 370 T C -0.002 174.673 174.700 -0.041 0.000 0.973 370 T CA -0.372 61.708 62.100 -0.033 0.000 1.035 370 T CB 1.413 70.193 68.868 -0.147 0.000 0.932 370 T HN 0.106 nan 8.240 nan 0.000 0.469 371 V N 5.221 125.126 119.914 -0.015 0.000 2.483 371 V HA 0.477 4.664 4.120 0.111 0.000 0.295 371 V C -0.164 175.908 176.094 -0.038 0.000 1.035 371 V CA -0.833 61.460 62.300 -0.012 0.000 0.896 371 V CB 1.520 33.343 31.823 -0.000 0.000 0.986 371 V HN 0.703 nan 8.190 nan 0.000 0.447 372 L N 4.562 125.759 121.223 -0.043 0.000 2.313 372 L HA 0.576 4.982 4.340 0.111 0.000 0.283 372 L C 0.263 177.048 176.870 -0.141 0.000 1.013 372 L CA -0.372 54.394 54.840 -0.124 0.000 0.816 372 L CB 2.058 44.017 42.059 -0.166 0.000 1.236 372 L HN 0.734 nan 8.230 nan 0.000 0.419 373 T N -0.704 113.749 114.554 -0.169 0.000 2.867 373 T HA 0.648 5.064 4.350 0.111 0.000 0.282 373 T C -0.306 174.244 174.700 -0.251 0.000 1.000 373 T CA -0.527 61.513 62.100 -0.101 0.000 1.042 373 T CB 1.390 70.237 68.868 -0.034 0.000 0.973 373 T HN 0.081 nan 8.240 nan 0.000 0.465 374 F N 0.000 119.935 119.950 -0.026 0.000 2.286 374 F HA 0.000 4.589 4.527 0.104 0.000 0.279 374 F CA 0.000 57.964 58.000 -0.061 0.000 1.383 374 F CB 0.000 38.891 39.000 -0.182 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574