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 1u3v_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEVKKP FSIEDVEVAP PKAYEVRIKM VAVGICRTDD 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 0.000 174.579 174.600 -0.035 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 2 T N -1.637 112.889 114.554 -0.047 0.000 2.966 2 T HA 0.573 5.019 4.350 0.161 0.000 0.254 2 T C 0.918 175.573 174.700 -0.074 0.000 0.961 2 T CA 0.507 62.558 62.100 -0.081 0.000 0.915 2 T CB -0.159 68.627 68.868 -0.137 0.000 1.186 2 T HN 1.644 nan 8.240 nan 0.000 0.505 3 A N 1.129 123.918 122.820 -0.051 0.000 2.546 3 A HA 0.506 4.923 4.320 0.161 0.000 0.243 3 A C 1.794 179.351 177.584 -0.045 0.000 1.063 3 A CA 0.567 52.577 52.037 -0.045 0.000 0.757 3 A CB -1.171 17.810 19.000 -0.032 0.000 0.991 3 A HN 1.631 nan 8.150 nan 0.000 0.503 4 G N 1.840 110.611 108.800 -0.049 0.000 2.179 4 G HA2 -0.246 3.811 3.960 0.161 0.000 0.260 4 G HA3 -0.246 3.811 3.960 0.161 0.000 0.260 4 G C 0.243 175.115 174.900 -0.045 0.000 0.977 4 G CA 0.960 46.033 45.100 -0.044 0.000 0.641 4 G HN 0.895 nan 8.290 nan 0.000 0.533 5 K N -0.113 120.255 120.400 -0.055 0.000 2.221 5 K HA 0.670 5.086 4.320 0.161 0.000 0.243 5 K C 0.243 176.804 176.600 -0.066 0.000 0.968 5 K CA -1.014 55.241 56.287 -0.054 0.000 0.846 5 K CB 2.695 35.163 32.500 -0.054 0.000 1.141 5 K HN 0.005 nan 8.250 nan 0.000 0.434 6 V N 2.887 122.770 119.914 -0.051 0.000 2.655 6 V HA 0.072 4.288 4.120 0.161 0.000 0.300 6 V C 0.336 176.387 176.094 -0.072 0.000 1.044 6 V CA 0.126 62.396 62.300 -0.049 0.000 1.095 6 V CB 0.267 32.076 31.823 -0.023 0.000 0.952 6 V HN 0.549 nan 8.190 nan 0.000 0.485 7 I N 5.113 125.625 120.570 -0.097 0.000 2.392 7 I HA 0.386 4.653 4.170 0.161 0.000 0.295 7 I C 0.160 176.241 176.117 -0.059 0.000 0.985 7 I CA -0.568 60.642 61.300 -0.151 0.000 1.221 7 I CB 1.437 39.225 38.000 -0.352 0.000 1.366 7 I HN 0.535 nan 8.210 nan 0.000 0.467 8 K N 5.976 126.356 120.400 -0.034 0.000 2.265 8 K HA 0.569 4.986 4.320 0.161 0.000 0.267 8 K C -0.857 175.781 176.600 0.064 0.000 0.994 8 K CA -0.484 55.821 56.287 0.030 0.000 0.860 8 K CB 1.469 33.988 32.500 0.032 0.000 1.099 8 K HN 0.778 nan 8.250 nan 0.000 0.448 9 C N -0.028 119.342 119.300 0.116 0.000 3.292 9 C HA 0.546 5.102 4.460 0.161 0.000 0.369 9 C C -1.377 173.719 174.990 0.177 0.000 1.664 9 C CA -1.230 57.894 59.018 0.176 0.000 1.204 9 C CB 0.959 28.872 27.740 0.288 0.000 1.978 9 C HN 0.703 nan 8.230 nan 0.000 0.435 10 K N 0.779 121.307 120.400 0.212 0.000 2.156 10 K HA 0.819 5.235 4.320 0.161 0.000 0.254 10 K C -0.450 176.326 176.600 0.293 0.000 0.950 10 K CA 0.055 56.486 56.287 0.240 0.000 0.849 10 K CB 2.016 34.681 32.500 0.276 0.000 1.100 10 K HN 1.125 nan 8.250 nan 0.000 0.434 11 A N 0.787 123.777 122.820 0.284 0.000 2.606 11 A HA 0.705 5.121 4.320 0.161 0.000 0.293 11 A C -1.677 176.072 177.584 0.275 0.000 1.082 11 A CA -0.814 51.411 52.037 0.313 0.000 0.685 11 A CB 1.635 20.662 19.000 0.044 0.000 1.284 11 A HN 0.665 nan 8.150 nan 0.000 0.408 12 A N 0.867 123.896 122.820 0.347 0.000 2.260 12 A HA 0.596 5.012 4.320 0.161 0.000 0.312 12 A C -0.427 177.214 177.584 0.094 0.000 1.321 12 A CA -0.290 51.807 52.037 0.101 0.000 0.928 12 A CB -0.160 18.746 19.000 -0.157 0.000 1.158 12 A HN 1.229 nan 8.150 nan 0.000 0.542 13 V N 3.645 123.547 119.914 -0.020 0.000 2.427 13 V HA 0.319 4.536 4.120 0.161 0.000 0.286 13 V C -0.241 175.698 176.094 -0.258 0.000 1.034 13 V CA -0.519 61.618 62.300 -0.271 0.000 0.893 13 V CB 1.426 32.825 31.823 -0.706 0.000 0.982 13 V HN 0.778 nan 8.190 nan 0.000 0.452 14 L N 4.558 125.630 121.223 -0.253 0.000 2.264 14 L HA 0.423 4.859 4.340 0.161 0.000 0.287 14 L C 0.021 176.744 176.870 -0.244 0.000 1.039 14 L CA 0.292 54.977 54.840 -0.258 0.000 0.829 14 L CB 0.727 42.631 42.059 -0.258 0.000 1.211 14 L HN 0.736 nan 8.230 nan 0.000 0.427 15 W N 2.429 123.689 121.300 -0.066 0.000 2.576 15 W HA 0.201 4.958 4.660 0.162 0.000 0.270 15 W C 0.804 177.295 176.519 -0.047 0.000 1.255 15 W CA -0.048 57.276 57.345 -0.035 0.000 1.314 15 W CB 0.462 29.905 29.460 -0.029 0.000 1.101 15 W HN 0.486 nan 8.180 nan 0.000 0.595 16 E N -0.044 120.233 120.200 0.128 0.000 2.366 16 E HA 0.286 4.732 4.350 0.161 0.000 0.278 16 E C -0.549 176.025 176.600 -0.044 0.000 0.923 16 E CA -0.798 55.629 56.400 0.045 0.000 0.761 16 E CB 1.976 31.706 29.700 0.050 0.000 1.231 16 E HN -0.212 nan 8.360 nan 0.000 0.443 17 V N 1.275 121.160 119.914 -0.048 0.000 2.963 17 V HA 0.244 4.460 4.120 0.161 0.000 0.306 17 V C 0.254 176.300 176.094 -0.081 0.000 1.077 17 V CA 0.058 62.311 62.300 -0.078 0.000 1.124 17 V CB 0.614 32.406 31.823 -0.051 0.000 0.987 17 V HN 0.979 nan 8.190 nan 0.000 0.487 18 K N -0.429 119.910 120.400 -0.101 0.000 3.160 18 K HA -0.149 4.268 4.320 0.161 0.000 0.280 18 K C -0.189 176.352 176.600 -0.098 0.000 1.154 18 K CA 1.094 57.328 56.287 -0.088 0.000 0.822 18 K CB -1.033 31.433 32.500 -0.056 0.000 1.239 18 K HN 0.813 nan 8.250 nan 0.000 0.489 19 K N -0.139 120.175 120.400 -0.143 0.000 2.385 19 K HA 0.478 4.895 4.320 0.161 0.000 0.248 19 K C -2.626 173.834 176.600 -0.232 0.000 0.955 19 K CA -2.259 53.948 56.287 -0.132 0.000 0.816 19 K CB 1.335 33.786 32.500 -0.082 0.000 1.250 19 K HN -0.254 nan 8.250 nan 0.000 0.434 20 P HA 0.167 nan 4.420 nan 0.000 0.272 20 P C -0.401 176.745 177.300 -0.256 0.000 1.230 20 P CA -0.156 62.827 63.100 -0.196 0.000 0.788 20 P CB 0.260 31.922 31.700 -0.064 0.000 0.949 21 F N -0.236 119.605 119.950 -0.182 0.000 2.450 21 F HA 0.243 4.865 4.527 0.160 0.000 0.339 21 F C 1.406 177.145 175.800 -0.100 0.000 1.146 21 F CA 0.628 58.520 58.000 -0.181 0.000 1.267 21 F CB 0.442 39.267 39.000 -0.292 0.000 1.178 21 F HN 0.103 nan 8.300 nan 0.000 0.585 22 S N 3.308 119.097 115.700 0.147 0.000 2.498 22 S HA 0.497 5.063 4.470 0.161 0.000 0.317 22 S C -0.708 173.949 174.600 0.094 0.000 1.090 22 S CA -0.863 57.423 58.200 0.143 0.000 1.089 22 S CB 0.163 63.546 63.200 0.305 0.000 0.997 22 S HN 0.361 nan 8.310 nan 0.000 0.470 23 I N 5.393 125.979 120.570 0.027 0.000 2.421 23 I HA 0.297 4.563 4.170 0.161 0.000 0.291 23 I C 0.587 176.754 176.117 0.082 0.000 1.089 23 I CA 0.275 61.575 61.300 -0.001 0.000 1.354 23 I CB -0.080 37.871 38.000 -0.083 0.000 1.413 23 I HN 0.654 nan 8.210 nan 0.000 0.513 24 E N 4.612 124.881 120.200 0.116 0.000 2.320 24 E HA 0.370 4.817 4.350 0.161 0.000 0.264 24 E C -0.996 175.685 176.600 0.135 0.000 0.923 24 E CA -0.850 55.638 56.400 0.148 0.000 0.796 24 E CB 1.982 31.801 29.700 0.199 0.000 1.262 24 E HN 0.324 nan 8.360 nan 0.000 0.428 25 D N 1.371 121.850 120.400 0.131 0.000 2.277 25 D HA 0.283 5.020 4.640 0.161 0.000 0.249 25 D C -0.103 176.270 176.300 0.122 0.000 1.134 25 D CA -0.103 53.969 54.000 0.120 0.000 0.863 25 D CB 1.278 42.139 40.800 0.101 0.000 1.143 25 D HN 0.203 nan 8.370 nan 0.000 0.458 26 V N -0.165 119.819 119.914 0.117 0.000 3.126 26 V HA 0.739 4.956 4.120 0.161 0.000 0.314 26 V C -0.611 175.559 176.094 0.125 0.000 1.138 26 V CA -1.006 61.364 62.300 0.116 0.000 1.034 26 V CB 2.277 34.153 31.823 0.087 0.000 1.075 26 V HN 0.193 nan 8.190 nan 0.000 0.442 27 E N 0.723 121.005 120.200 0.137 0.000 2.187 27 E HA 0.708 5.155 4.350 0.161 0.000 0.268 27 E C -1.200 175.489 176.600 0.149 0.000 0.896 27 E CA -0.527 55.939 56.400 0.111 0.000 0.766 27 E CB 2.150 31.897 29.700 0.077 0.000 1.142 27 E HN 0.670 nan 8.360 nan 0.000 0.408 28 V N 2.312 122.287 119.914 0.103 0.000 2.378 28 V HA 0.640 4.857 4.120 0.161 0.000 0.288 28 V C 0.207 176.282 176.094 -0.031 0.000 1.016 28 V CA -1.031 61.305 62.300 0.060 0.000 0.840 28 V CB 1.335 33.218 31.823 0.099 0.000 0.994 28 V HN 0.855 nan 8.190 nan 0.000 0.431 29 A N 8.253 131.035 122.820 -0.065 0.000 2.406 29 A HA 0.631 5.047 4.320 0.161 0.000 0.243 29 A C -2.070 175.470 177.584 -0.074 0.000 1.082 29 A CA -1.023 50.978 52.037 -0.061 0.000 0.786 29 A CB -0.119 18.847 19.000 -0.057 0.000 1.029 29 A HN 0.648 nan 8.150 nan 0.000 0.495 30 P HA 0.213 nan 4.420 nan 0.000 0.272 30 P C -2.685 174.578 177.300 -0.061 0.000 1.223 30 P CA -1.216 61.846 63.100 -0.063 0.000 0.784 30 P CB -0.187 31.480 31.700 -0.056 0.000 0.923 31 P HA 0.124 nan 4.420 nan 0.000 0.271 31 P C -0.050 177.214 177.300 -0.060 0.000 1.216 31 P CA 0.279 63.346 63.100 -0.055 0.000 0.776 31 P CB 0.960 32.634 31.700 -0.044 0.000 0.881 32 K N 1.406 121.771 120.400 -0.058 0.000 2.488 32 K HA 0.519 4.935 4.320 0.161 0.000 0.255 32 K C 0.531 177.078 176.600 -0.088 0.000 1.036 32 K CA -0.776 55.474 56.287 -0.061 0.000 0.990 32 K CB 0.240 32.716 32.500 -0.041 0.000 1.304 32 K HN 0.496 nan 8.250 nan 0.000 0.505 33 A N 0.431 123.181 122.820 -0.116 0.000 2.511 33 A HA 0.068 4.485 4.320 0.161 0.000 0.242 33 A C -0.548 176.937 177.584 -0.166 0.000 1.069 33 A CA 0.307 52.175 52.037 -0.282 0.000 0.763 33 A CB -0.919 17.893 19.000 -0.313 0.000 1.001 33 A HN 0.792 nan 8.150 nan 0.000 0.498 34 Y N -1.095 119.188 120.300 -0.027 0.000 4.177 34 Y HA -0.228 4.419 4.550 0.161 0.000 0.227 34 Y C 0.426 176.307 175.900 -0.033 0.000 1.154 34 Y CA 1.284 59.367 58.100 -0.028 0.000 1.887 34 Y CB -2.066 36.377 38.460 -0.029 0.000 1.594 34 Y HN 0.810 nan 8.280 nan 0.000 0.668 35 E N -0.380 119.836 120.200 0.026 0.000 2.299 35 E HA 0.779 5.225 4.350 0.161 0.000 0.265 35 E C -0.880 175.716 176.600 -0.007 0.000 0.911 35 E CA -1.222 55.182 56.400 0.008 0.000 0.789 35 E CB 2.884 32.572 29.700 -0.018 0.000 1.246 35 E HN -0.053 nan 8.360 nan 0.000 0.427 36 V N 1.756 121.670 119.914 0.000 0.000 2.577 36 V HA 0.393 4.609 4.120 0.161 0.000 0.303 36 V C -0.508 175.592 176.094 0.010 0.000 1.042 36 V CA -0.803 61.499 62.300 0.003 0.000 0.872 36 V CB 1.737 33.567 31.823 0.011 0.000 0.998 36 V HN 0.544 nan 8.190 nan 0.000 0.423 37 R N 4.409 124.918 120.500 0.015 0.000 2.265 37 R HA 0.739 5.175 4.340 0.161 0.000 0.319 37 R C -1.198 175.147 176.300 0.075 0.000 1.006 37 R CA -0.377 55.749 56.100 0.043 0.000 0.880 37 R CB 0.878 31.195 30.300 0.029 0.000 1.077 37 R HN 0.731 nan 8.270 nan 0.000 0.454 38 I N 3.653 124.272 120.570 0.081 0.000 2.474 38 I HA 0.288 4.555 4.170 0.161 0.000 0.294 38 I C -0.232 175.856 176.117 -0.048 0.000 1.005 38 I CA -0.888 60.427 61.300 0.025 0.000 1.113 38 I CB 2.026 40.011 38.000 -0.026 0.000 1.289 38 I HN 0.449 nan 8.210 nan 0.000 0.436 39 K N 6.692 126.993 120.400 -0.164 0.000 2.285 39 K HA 0.345 4.762 4.320 0.161 0.000 0.286 39 K C -0.449 175.854 176.600 -0.496 0.000 1.072 39 K CA -0.662 55.270 56.287 -0.592 0.000 0.913 39 K CB 0.648 32.886 32.500 -0.436 0.000 1.067 39 K HN 0.474 nan 8.250 nan 0.000 0.479 40 M N 3.972 123.149 119.600 -0.706 0.000 2.238 40 M HA 0.013 4.590 4.480 0.161 0.000 0.347 40 M C 0.724 176.679 176.300 -0.574 0.000 1.173 40 M CA 0.191 55.041 55.300 -0.750 0.000 1.147 40 M CB 1.322 33.058 32.600 -1.441 0.000 1.547 40 M HN 0.508 nan 8.290 nan 0.000 0.455 41 V N 1.468 121.247 119.914 -0.224 0.000 3.219 41 V HA 0.410 4.626 4.120 0.161 0.000 0.240 41 V C 0.331 176.568 176.094 0.239 0.000 1.222 41 V CA 0.680 62.990 62.300 0.017 0.000 1.181 41 V CB 0.823 32.634 31.823 -0.020 0.000 0.941 41 V HN 0.904 nan 8.190 nan 0.000 0.471 42 A N -0.328 122.610 122.820 0.198 0.000 2.547 42 A HA 0.768 5.185 4.320 0.161 0.000 0.297 42 A C -1.607 176.113 177.584 0.226 0.000 1.056 42 A CA -0.337 51.834 52.037 0.222 0.000 0.688 42 A CB 2.145 21.197 19.000 0.087 0.000 1.282 42 A HN 0.025 nan 8.150 nan 0.000 0.400 43 V N 1.027 121.091 119.914 0.249 0.000 2.733 43 V HA 0.717 4.934 4.120 0.161 0.000 0.306 43 V C 0.657 176.839 176.094 0.146 0.000 1.084 43 V CA -0.100 62.337 62.300 0.229 0.000 0.905 43 V CB 2.051 34.133 31.823 0.432 0.000 1.010 43 V HN 1.423 nan 8.190 nan 0.000 0.424 44 G N 3.285 112.131 108.800 0.077 0.000 2.425 44 G HA2 0.683 4.740 3.960 0.161 0.000 0.302 44 G HA3 0.683 4.740 3.960 0.161 0.000 0.302 44 G C -0.644 174.275 174.900 0.033 0.000 1.159 44 G CA -0.613 44.503 45.100 0.027 0.000 0.865 44 G HN 0.640 nan 8.290 nan 0.000 0.515 45 I N 1.120 121.665 120.570 -0.042 0.000 2.301 45 I HA 0.185 4.452 4.170 0.161 0.000 0.292 45 I C 0.275 176.308 176.117 -0.140 0.000 1.046 45 I CA -0.355 60.869 61.300 -0.127 0.000 1.282 45 I CB 0.938 38.666 38.000 -0.453 0.000 1.409 45 I HN 0.330 nan 8.210 nan 0.000 0.484 46 C N 6.445 125.711 119.300 -0.056 0.000 2.366 46 C HA 0.370 4.927 4.460 0.161 0.000 0.345 46 C C 1.919 176.917 174.990 0.013 0.000 1.209 46 C CA -0.662 58.348 59.018 -0.014 0.000 2.050 46 C CB 1.297 29.050 27.740 0.023 0.000 2.359 46 C HN 0.946 nan 8.230 nan 0.000 0.527 47 R N 1.895 122.367 120.500 -0.047 0.000 2.159 47 R HA -0.069 4.368 4.340 0.161 0.000 0.237 47 R C 1.861 177.978 176.300 -0.304 0.000 1.131 47 R CA 2.547 58.550 56.100 -0.161 0.000 0.982 47 R CB -0.862 29.331 30.300 -0.178 0.000 0.868 47 R HN 0.914 nan 8.270 nan 0.000 0.453 48 T N 0.853 115.359 114.554 -0.081 0.000 2.788 48 T HA -0.112 4.335 4.350 0.161 0.000 0.268 48 T C 0.960 175.790 174.700 0.217 0.000 1.044 48 T CA 1.621 63.745 62.100 0.040 0.000 1.139 48 T CB -0.264 68.600 68.868 -0.006 0.000 0.867 48 T HN 0.370 nan 8.240 nan 0.000 0.454 49 D N 0.941 121.553 120.400 0.353 0.000 2.144 49 D HA -0.106 4.631 4.640 0.161 0.000 0.200 49 D C 1.901 178.430 176.300 0.383 0.000 0.978 49 D CA 1.125 55.363 54.000 0.397 0.000 0.833 49 D CB -0.360 40.817 40.800 0.630 0.000 0.961 49 D HN 0.394 nan 8.370 nan 0.000 0.470 50 D N -0.102 120.556 120.400 0.430 0.000 2.178 50 D HA -0.165 4.571 4.640 0.161 0.000 0.201 50 D C 1.846 178.295 176.300 0.248 0.000 0.980 50 D CA 0.918 55.179 54.000 0.434 0.000 0.842 50 D CB 0.099 41.133 40.800 0.390 0.000 0.948 50 D HN 0.136 nan 8.370 nan 0.000 0.472 51 H N -0.602 118.581 119.070 0.188 0.000 2.421 51 H HA -0.050 4.603 4.556 0.160 0.000 0.298 51 H C 2.241 177.602 175.328 0.056 0.000 1.087 51 H CA 0.880 56.994 56.048 0.110 0.000 1.330 51 H CB -0.426 29.397 29.762 0.102 0.000 1.388 51 H HN 0.148 nan 8.280 nan 0.000 0.526 52 V N 0.215 120.211 119.914 0.136 0.000 2.358 52 V HA -0.173 4.043 4.120 0.161 0.000 0.246 52 V C 2.696 178.767 176.094 -0.037 0.000 1.047 52 V CA 1.182 63.477 62.300 -0.008 0.000 1.035 52 V CB -0.584 31.112 31.823 -0.211 0.000 0.658 52 V HN 0.193 nan 8.190 nan 0.000 0.452 53 V N 1.107 120.996 119.914 -0.042 0.000 2.343 53 V HA -0.210 4.006 4.120 0.161 0.000 0.247 53 V C 2.568 178.634 176.094 -0.046 0.000 1.051 53 V CA 2.262 64.492 62.300 -0.118 0.000 1.036 53 V CB -0.863 30.851 31.823 -0.181 0.000 0.654 53 V HN 0.753 nan 8.190 nan 0.000 0.451 54 S N -0.183 115.538 115.700 0.035 0.000 2.522 54 S HA 0.210 4.777 4.470 0.161 0.000 0.227 54 S C 1.692 176.303 174.600 0.018 0.000 0.986 54 S CA 0.848 59.067 58.200 0.032 0.000 0.929 54 S CB 0.377 63.627 63.200 0.084 0.000 0.769 54 S HN 1.219 nan 8.310 nan 0.000 0.529 55 G N 1.681 110.491 108.800 0.017 0.000 2.176 55 G HA2 -0.263 3.793 3.960 0.161 0.000 0.253 55 G HA3 -0.263 3.793 3.960 0.161 0.000 0.253 55 G C 0.747 175.652 174.900 0.008 0.000 0.979 55 G CA 0.263 45.366 45.100 0.005 0.000 0.641 55 G HN 0.498 nan 8.290 nan 0.000 0.530 56 N N -0.652 118.061 118.700 0.022 0.000 2.409 56 N HA 0.082 4.919 4.740 0.161 0.000 0.179 56 N C 0.495 175.981 175.510 -0.040 0.000 1.032 56 N CA 0.928 53.957 53.050 -0.034 0.000 0.898 56 N CB 0.293 38.721 38.487 -0.100 0.000 0.971 56 N HN 0.544 nan 8.380 nan 0.000 0.441 57 L N 1.159 122.402 121.223 0.033 0.000 2.376 57 L HA 0.385 4.821 4.340 0.161 0.000 0.275 57 L C -0.908 175.999 176.870 0.062 0.000 0.987 57 L CA -0.660 54.217 54.840 0.061 0.000 0.828 57 L CB 1.916 44.068 42.059 0.155 0.000 1.249 57 L HN -0.330 nan 8.230 nan 0.000 0.409 58 V N 4.299 124.242 119.914 0.048 0.000 2.498 58 V HA 0.668 4.885 4.120 0.161 0.000 0.279 58 V C 0.331 176.462 176.094 0.063 0.000 1.048 58 V CA -0.046 62.276 62.300 0.037 0.000 0.967 58 V CB 1.151 32.986 31.823 0.020 0.000 0.988 58 V HN 0.904 nan 8.190 nan 0.000 0.473 59 T N 5.625 120.205 114.554 0.042 0.000 2.942 59 T HA 0.459 4.906 4.350 0.161 0.000 0.327 59 T C -2.964 171.709 174.700 -0.046 0.000 1.360 59 T CA -1.031 61.102 62.100 0.055 0.000 1.055 59 T CB 2.114 71.100 68.868 0.197 0.000 1.261 59 T HN 0.439 nan 8.240 nan 0.000 0.485 60 P HA 0.398 nan 4.420 nan 0.000 0.268 60 P C -1.143 175.949 177.300 -0.346 0.000 1.204 60 P CA -0.338 62.528 63.100 -0.391 0.000 0.768 60 P CB 0.355 31.534 31.700 -0.868 0.000 0.842 61 L N 5.658 126.792 121.223 -0.149 0.000 2.322 61 L HA 0.594 5.031 4.340 0.161 0.000 0.269 61 L C -1.994 175.010 176.870 0.223 0.000 1.012 61 L CA -1.949 52.914 54.840 0.038 0.000 0.815 61 L CB 0.990 43.063 42.059 0.024 0.000 1.295 61 L HN 0.340 nan 8.230 nan 0.000 0.438 62 P HA 0.275 nan 4.420 nan 0.000 0.274 62 P C -1.275 176.069 177.300 0.074 0.000 1.246 62 P CA -0.191 62.955 63.100 0.077 0.000 0.795 62 P CB 1.827 33.515 31.700 -0.021 0.000 1.006 63 V N 1.527 121.388 119.914 -0.088 0.000 3.120 63 V HA 0.420 4.636 4.120 0.161 0.000 0.303 63 V C -1.156 174.861 176.094 -0.128 0.000 1.238 63 V CA -0.987 61.291 62.300 -0.036 0.000 1.008 63 V CB 2.285 34.115 31.823 0.012 0.000 1.064 63 V HN 0.352 nan 8.190 nan 0.000 0.434 64 I N 6.002 126.492 120.570 -0.134 0.000 2.330 64 I HA 0.366 4.632 4.170 0.161 0.000 0.286 64 I C 0.251 176.371 176.117 0.006 0.000 1.025 64 I CA -0.170 61.043 61.300 -0.145 0.000 1.197 64 I CB 1.199 38.906 38.000 -0.489 0.000 1.358 64 I HN 0.485 nan 8.210 nan 0.000 0.467 65 L N 5.201 126.463 121.223 0.065 0.000 2.598 65 L HA 0.691 5.128 4.340 0.161 0.000 0.202 65 L C 0.710 177.321 176.870 -0.432 0.000 1.190 65 L CA -0.485 54.305 54.840 -0.082 0.000 0.869 65 L CB 0.201 42.218 42.059 -0.070 0.000 1.529 65 L HN 0.749 nan 8.230 nan 0.000 0.520 66 G N -0.352 107.990 108.800 -0.764 0.000 3.067 66 G HA2 -0.040 4.017 3.960 0.161 0.000 0.686 66 G HA3 -0.040 4.017 3.960 0.161 0.000 0.686 66 G C -0.427 174.382 174.900 -0.151 0.000 1.119 66 G CA -0.073 44.315 45.100 -1.187 0.000 0.790 66 G HN 1.102 nan 8.290 nan 0.000 0.605 67 H N -0.157 118.811 119.070 -0.170 0.000 3.935 67 H HA 0.220 4.873 4.556 0.161 0.000 0.261 67 H C 0.271 175.614 175.328 0.025 0.000 1.102 67 H CA 0.508 56.534 56.048 -0.037 0.000 1.176 67 H CB 0.562 30.285 29.762 -0.065 0.000 1.434 67 H HN 0.630 nan 8.280 nan 0.000 0.778 68 E N 1.809 121.742 120.200 -0.444 0.000 2.014 68 E HA 0.614 5.060 4.350 0.161 0.000 0.275 68 E C -0.885 175.682 176.600 -0.055 0.000 0.997 68 E CA -0.342 55.943 56.400 -0.192 0.000 0.804 68 E CB 0.614 30.156 29.700 -0.263 0.000 1.090 68 E HN 0.513 nan 8.360 nan 0.000 0.401 69 A N 2.986 125.811 122.820 0.007 0.000 2.536 69 A HA 0.876 5.293 4.320 0.161 0.000 0.293 69 A C -1.664 175.924 177.584 0.006 0.000 1.119 69 A CA -0.214 51.835 52.037 0.020 0.000 0.654 69 A CB 1.469 20.480 19.000 0.018 0.000 1.291 69 A HN 0.647 nan 8.150 nan 0.000 0.439 70 A N -0.958 121.856 122.820 -0.010 0.000 2.547 70 A HA 0.949 5.366 4.320 0.161 0.000 0.297 70 A C -0.129 177.419 177.584 -0.060 0.000 1.056 70 A CA 0.183 52.200 52.037 -0.032 0.000 0.688 70 A CB 1.337 20.314 19.000 -0.038 0.000 1.282 70 A HN 2.579 nan 8.150 nan 0.000 0.400 71 G N -0.302 108.455 108.800 -0.071 0.000 2.634 71 G HA2 0.619 4.675 3.960 0.161 0.000 0.309 71 G HA3 0.619 4.675 3.960 0.161 0.000 0.309 71 G C -1.692 173.162 174.900 -0.077 0.000 1.299 71 G CA -0.520 44.516 45.100 -0.107 0.000 0.798 71 G HN 0.811 nan 8.290 nan 0.000 0.490 72 I N 0.613 121.130 120.570 -0.087 0.000 2.498 72 I HA 0.331 4.598 4.170 0.161 0.000 0.290 72 I C -0.025 176.074 176.117 -0.030 0.000 1.032 72 I CA -1.035 60.235 61.300 -0.049 0.000 1.073 72 I CB 2.291 40.266 38.000 -0.042 0.000 1.251 72 I HN 0.159 nan 8.210 nan 0.000 0.426 73 V N 5.959 125.866 119.914 -0.011 0.000 2.540 73 V HA -0.051 4.165 4.120 0.161 0.000 0.297 73 V C 1.317 177.428 176.094 0.029 0.000 1.024 73 V CA 0.466 62.771 62.300 0.008 0.000 1.105 73 V CB 0.654 32.480 31.823 0.004 0.000 0.938 73 V HN 0.873 nan 8.190 nan 0.000 0.482 74 E N 3.462 123.699 120.200 0.061 0.000 2.127 74 E HA 0.020 4.467 4.350 0.161 0.000 0.191 74 E C 0.692 177.314 176.600 0.037 0.000 0.964 74 E CA 1.092 57.544 56.400 0.087 0.000 0.832 74 E CB 0.805 30.623 29.700 0.196 0.000 0.790 74 E HN 0.843 nan 8.360 nan 0.000 0.465 75 S N -0.570 115.144 115.700 0.022 0.000 2.588 75 S HA 0.537 5.103 4.470 0.161 0.000 0.269 75 S C -0.675 173.919 174.600 -0.010 0.000 1.157 75 S CA -0.419 57.779 58.200 -0.003 0.000 0.824 75 S CB 1.593 64.781 63.200 -0.019 0.000 1.126 75 S HN 0.201 nan 8.310 nan 0.000 0.464 76 V N -0.781 119.119 119.914 -0.023 0.000 2.823 76 V HA 1.007 5.223 4.120 0.161 0.000 0.312 76 V C 0.553 176.613 176.094 -0.056 0.000 1.072 76 V CA -0.125 62.156 62.300 -0.032 0.000 0.937 76 V CB 1.088 32.895 31.823 -0.028 0.000 1.013 76 V HN 1.428 nan 8.190 nan 0.000 0.430 77 G N 1.892 110.648 108.800 -0.074 0.000 2.621 77 G HA2 0.501 4.557 3.960 0.161 0.000 0.271 77 G HA3 0.501 4.557 3.960 0.161 0.000 0.271 77 G C -0.275 174.526 174.900 -0.165 0.000 1.236 77 G CA -0.711 44.321 45.100 -0.113 0.000 0.958 77 G HN 0.948 nan 8.290 nan 0.000 0.512 78 E N -0.834 119.241 120.200 -0.209 0.000 2.398 78 E HA 0.380 4.827 4.350 0.161 0.000 0.263 78 E C 1.156 177.484 176.600 -0.454 0.000 1.046 78 E CA 0.656 56.907 56.400 -0.248 0.000 0.908 78 E CB 0.638 30.207 29.700 -0.219 0.000 0.963 78 E HN 0.945 nan 8.360 nan 0.000 0.431 79 G N 1.248 109.842 108.800 -0.343 0.000 2.253 79 G HA2 -0.307 3.750 3.960 0.161 0.000 0.251 79 G HA3 -0.307 3.750 3.960 0.161 0.000 0.251 79 G C 0.380 175.212 174.900 -0.112 0.000 0.998 79 G CA 0.075 44.947 45.100 -0.379 0.000 0.621 79 G HN 0.441 nan 8.290 nan 0.000 0.524 80 V N 2.221 122.062 119.914 -0.123 0.000 2.585 80 V HA 0.430 4.646 4.120 0.161 0.000 0.296 80 V C 1.644 177.751 176.094 0.021 0.000 1.035 80 V CA 1.680 63.986 62.300 0.010 0.000 1.084 80 V CB 1.224 33.038 31.823 -0.016 0.000 0.953 80 V HN 0.877 nan 8.190 nan 0.000 0.483 81 T N -1.293 113.291 114.554 0.049 0.000 2.966 81 T HA -0.039 4.407 4.350 0.161 0.000 0.254 81 T C 1.440 176.154 174.700 0.022 0.000 0.961 81 T CA 0.513 62.632 62.100 0.032 0.000 0.915 81 T CB 0.127 69.021 68.868 0.043 0.000 1.186 81 T HN 0.689 nan 8.240 nan 0.000 0.505 82 T N 1.154 115.723 114.554 0.025 0.000 3.067 82 T HA 0.377 4.823 4.350 0.161 0.000 0.257 82 T C 0.666 175.371 174.700 0.008 0.000 1.105 82 T CA 0.503 62.612 62.100 0.014 0.000 1.104 82 T CB -0.480 68.396 68.868 0.013 0.000 0.925 82 T HN 0.713 nan 8.240 nan 0.000 0.498 83 V N -1.382 118.536 119.914 0.008 0.000 3.159 83 V HA 0.864 5.080 4.120 0.161 0.000 0.308 83 V C -1.391 174.703 176.094 0.001 0.000 1.190 83 V CA -1.528 60.774 62.300 0.003 0.000 1.037 83 V CB 2.400 34.224 31.823 0.003 0.000 1.060 83 V HN 0.605 nan 8.190 nan 0.000 0.437 84 K N 0.865 121.264 120.400 -0.002 0.000 2.509 84 K HA 0.757 5.173 4.320 0.161 0.000 0.266 84 K C -3.306 173.293 176.600 -0.002 0.000 0.987 84 K CA -2.098 54.187 56.287 -0.003 0.000 0.868 84 K CB 2.002 34.499 32.500 -0.004 0.000 1.421 84 K HN 0.435 nan 8.250 nan 0.000 0.444 85 P HA -0.008 nan 4.420 nan 0.000 0.264 85 P C 0.475 177.777 177.300 0.002 0.000 1.183 85 P CA 1.748 64.850 63.100 0.003 0.000 0.763 85 P CB 0.527 32.228 31.700 0.002 0.000 0.807 86 G N 1.931 110.733 108.800 0.004 0.000 2.234 86 G HA2 -0.189 3.868 3.960 0.161 0.000 0.235 86 G HA3 -0.189 3.868 3.960 0.161 0.000 0.235 86 G C 0.030 174.928 174.900 -0.004 0.000 0.997 86 G CA -0.317 44.784 45.100 0.001 0.000 0.623 86 G HN 0.496 nan 8.290 nan 0.000 0.514 87 D N 1.405 121.802 120.400 -0.005 0.000 2.399 87 D HA 0.415 5.151 4.640 0.161 0.000 0.241 87 D C 0.702 176.995 176.300 -0.013 0.000 1.133 87 D CA 0.330 54.325 54.000 -0.008 0.000 0.890 87 D CB 0.717 41.513 40.800 -0.007 0.000 1.201 87 D HN 0.331 nan 8.370 nan 0.000 0.432 88 K N 0.712 121.103 120.400 -0.016 0.000 2.234 88 K HA 0.441 4.857 4.320 0.161 0.000 0.282 88 K C -0.292 176.295 176.600 -0.022 0.000 1.039 88 K CA -0.644 55.629 56.287 -0.022 0.000 0.928 88 K CB 1.205 33.691 32.500 -0.023 0.000 1.039 88 K HN 0.262 nan 8.250 nan 0.000 0.470 89 V N 0.109 120.008 119.914 -0.026 0.000 3.114 89 V HA 0.613 4.830 4.120 0.161 0.000 0.308 89 V C -0.780 175.302 176.094 -0.020 0.000 1.168 89 V CA -1.113 61.175 62.300 -0.020 0.000 1.015 89 V CB 1.834 33.648 31.823 -0.013 0.000 1.050 89 V HN 0.620 nan 8.190 nan 0.000 0.433 90 I N 3.539 124.104 120.570 -0.009 0.000 2.418 90 I HA 0.497 4.763 4.170 0.161 0.000 0.287 90 I C -2.493 173.644 176.117 0.033 0.000 1.008 90 I CA -2.052 59.253 61.300 0.008 0.000 1.104 90 I CB 2.905 40.911 38.000 0.010 0.000 1.264 90 I HN 0.555 nan 8.210 nan 0.000 0.438 91 P HA 0.261 nan 4.420 nan 0.000 0.274 91 P C -1.211 176.167 177.300 0.130 0.000 1.231 91 P CA -0.227 62.916 63.100 0.072 0.000 0.790 91 P CB 1.098 32.840 31.700 0.070 0.000 0.951 92 L N 2.949 124.251 121.223 0.132 0.000 2.333 92 L HA 0.388 4.825 4.340 0.161 0.000 0.280 92 L C 1.617 178.577 176.870 0.150 0.000 1.004 92 L CA -0.814 54.149 54.840 0.205 0.000 0.820 92 L CB 1.224 43.355 42.059 0.119 0.000 1.247 92 L HN 0.365 nan 8.230 nan 0.000 0.416 93 F N -0.071 119.935 119.950 0.092 0.000 2.451 93 F HA 0.091 4.712 4.527 0.156 0.000 0.299 93 F C 0.572 176.335 175.800 -0.061 0.000 1.101 93 F CA 0.139 58.085 58.000 -0.089 0.000 1.436 93 F CB -0.166 38.676 39.000 -0.264 0.000 1.074 93 F HN 0.318 nan 8.300 nan 0.000 0.553 94 T N 3.984 118.284 114.554 -0.423 0.000 2.840 94 T HA 0.366 4.812 4.350 0.161 0.000 0.287 94 T C -2.577 172.070 174.700 -0.089 0.000 0.991 94 T CA -1.467 60.489 62.100 -0.240 0.000 0.964 94 T CB 2.297 71.022 68.868 -0.238 0.000 0.954 94 T HN -0.123 nan 8.240 nan 0.000 0.438 95 P HA 0.244 nan 4.420 nan 0.000 0.279 95 P C -0.942 176.316 177.300 -0.071 0.000 1.282 95 P CA -0.588 62.474 63.100 -0.064 0.000 0.788 95 P CB 0.935 32.594 31.700 -0.068 0.000 1.139 96 Q N -0.096 119.667 119.800 -0.062 0.000 3.090 96 Q HA 0.235 4.671 4.340 0.161 0.000 0.241 96 Q C 0.825 176.792 176.000 -0.054 0.000 0.958 96 Q CA -0.451 55.317 55.803 -0.058 0.000 0.715 96 Q CB -0.093 28.611 28.738 -0.057 0.000 1.298 96 Q HN 0.584 nan 8.270 nan 0.000 0.468 97 C N 0.563 119.827 119.300 -0.060 0.000 2.432 97 C HA 0.254 4.810 4.460 0.161 0.000 0.280 97 C C 1.690 176.646 174.990 -0.058 0.000 1.353 97 C CA 0.844 59.823 59.018 -0.064 0.000 1.766 97 C CB -1.156 26.540 27.740 -0.073 0.000 1.924 97 C HN 1.029 nan 8.230 nan 0.000 0.509 98 G N 0.614 109.386 108.800 -0.047 0.000 2.168 98 G HA2 -0.316 3.740 3.960 0.161 0.000 0.263 98 G HA3 -0.316 3.740 3.960 0.161 0.000 0.263 98 G C 0.775 175.652 174.900 -0.038 0.000 0.977 98 G CA 0.940 46.017 45.100 -0.038 0.000 0.659 98 G HN 0.678 nan 8.290 nan 0.000 0.533 99 K N -0.839 119.534 120.400 -0.045 0.000 2.464 99 K HA 0.278 4.694 4.320 0.161 0.000 0.206 99 K C 1.609 178.187 176.600 -0.037 0.000 1.186 99 K CA 0.421 56.682 56.287 -0.043 0.000 0.990 99 K CB 0.557 33.023 32.500 -0.056 0.000 1.003 99 K HN 0.672 nan 8.250 nan 0.000 0.562 100 C N -0.117 119.161 119.300 -0.037 0.000 2.403 100 C HA 0.383 4.940 4.460 0.161 0.000 0.361 100 C C 1.896 176.875 174.990 -0.019 0.000 1.274 100 C CA -0.902 58.097 59.018 -0.031 0.000 2.433 100 C CB 1.460 29.177 27.740 -0.038 0.000 2.323 100 C HN 0.484 nan 8.230 nan 0.000 0.614 101 R N 0.519 121.012 120.500 -0.013 0.000 2.096 101 R HA -0.111 4.325 4.340 0.161 0.000 0.240 101 R C 1.730 178.031 176.300 0.001 0.000 1.139 101 R CA 2.590 58.687 56.100 -0.004 0.000 0.952 101 R CB -0.532 29.769 30.300 0.001 0.000 0.854 101 R HN 0.787 nan 8.270 nan 0.000 0.436 102 V N 0.207 120.124 119.914 0.005 0.000 2.295 102 V HA -0.316 3.901 4.120 0.161 0.000 0.246 102 V C 2.598 178.696 176.094 0.007 0.000 1.049 102 V CA 1.875 64.186 62.300 0.017 0.000 1.024 102 V CB -0.600 31.243 31.823 0.033 0.000 0.648 102 V HN 0.544 nan 8.190 nan 0.000 0.447 103 C N -0.102 119.193 119.300 -0.008 0.000 2.422 103 C HA -0.124 4.433 4.460 0.161 0.000 0.279 103 C C 2.683 177.668 174.990 -0.009 0.000 1.305 103 C CA 0.885 59.895 59.018 -0.013 0.000 1.757 103 C CB -1.054 26.670 27.740 -0.026 0.000 1.962 103 C HN 0.544 nan 8.230 nan 0.000 0.499 104 K N 0.402 120.796 120.400 -0.009 0.000 2.296 104 K HA -0.028 4.389 4.320 0.161 0.000 0.200 104 K C 0.706 177.305 176.600 -0.002 0.000 1.048 104 K CA 0.229 56.512 56.287 -0.007 0.000 0.966 104 K CB -0.163 32.331 32.500 -0.008 0.000 0.754 104 K HN 0.384 nan 8.250 nan 0.000 0.466 105 N N 2.188 120.888 118.700 0.001 0.000 2.420 105 N HA 0.014 4.850 4.740 0.161 0.000 0.262 105 N C -1.784 173.728 175.510 0.003 0.000 1.144 105 N CA -1.659 51.393 53.050 0.003 0.000 0.952 105 N CB 1.217 39.708 38.487 0.007 0.000 1.081 105 N HN -0.070 nan 8.380 nan 0.000 0.480 106 P HA -0.096 nan 4.420 nan 0.000 0.222 106 P C 0.205 177.504 177.300 -0.002 0.000 1.147 106 P CA 1.139 64.239 63.100 0.001 0.000 0.790 106 P CB 0.576 32.276 31.700 0.001 0.000 0.780 107 E N 0.059 120.258 120.200 -0.002 0.000 2.479 107 E HA 0.074 4.520 4.350 0.161 0.000 0.193 107 E C 0.973 177.571 176.600 -0.003 0.000 1.049 107 E CA 0.295 56.690 56.400 -0.007 0.000 0.870 107 E CB 0.316 30.012 29.700 -0.006 0.000 0.944 107 E HN 0.390 nan 8.360 nan 0.000 0.492 108 S N 1.084 116.789 115.700 0.008 0.000 2.677 108 S HA 0.482 5.049 4.470 0.161 0.000 0.304 108 S C 0.397 175.018 174.600 0.036 0.000 1.108 108 S CA -0.772 57.443 58.200 0.025 0.000 0.944 108 S CB 1.491 64.713 63.200 0.037 0.000 1.127 108 S HN 0.076 nan 8.310 nan 0.000 0.511 109 N N -1.093 117.649 118.700 0.070 0.000 2.036 109 N HA -0.017 4.819 4.740 0.161 0.000 0.228 109 N C -0.822 174.761 175.510 0.120 0.000 1.368 109 N CA -0.211 52.882 53.050 0.073 0.000 0.846 109 N CB -0.421 38.106 38.487 0.067 0.000 1.145 109 N HN 0.634 nan 8.380 nan 0.000 0.502 110 Y N 2.704 123.007 120.300 0.005 0.000 2.724 110 Y HA 0.317 4.972 4.550 0.174 0.000 0.354 110 Y C 0.524 176.420 175.900 -0.006 0.000 1.270 110 Y CA -1.243 56.860 58.100 0.005 0.000 1.902 110 Y CB -0.844 37.622 38.460 0.011 0.000 1.981 110 Y HN 0.266 nan 8.280 nan 0.000 0.428 111 C N 4.931 124.166 119.300 -0.108 0.000 2.502 111 C HA -0.085 4.472 4.460 0.161 0.000 0.404 111 C C 1.900 176.748 174.990 -0.237 0.000 1.409 111 C CA -0.084 58.851 59.018 -0.137 0.000 1.648 111 C CB -0.776 26.894 27.740 -0.116 0.000 2.571 111 C HN 0.942 nan 8.230 nan 0.000 0.601 112 L N 4.551 125.685 121.223 -0.148 0.000 2.549 112 L HA -0.041 4.396 4.340 0.161 0.000 0.229 112 L C 1.906 178.688 176.870 -0.146 0.000 1.158 112 L CA 0.936 55.690 54.840 -0.144 0.000 0.842 112 L CB -0.533 41.483 42.059 -0.071 0.000 0.952 112 L HN 0.688 nan 8.230 nan 0.000 0.452 113 K N 0.458 120.770 120.400 -0.146 0.000 2.404 113 K HA 0.077 4.493 4.320 0.161 0.000 0.194 113 K C 0.284 176.800 176.600 -0.140 0.000 1.023 113 K CA -0.114 56.101 56.287 -0.120 0.000 1.094 113 K CB -0.825 31.618 32.500 -0.096 0.000 0.841 113 K HN 0.481 nan 8.250 nan 0.000 0.523 114 N N 0.901 119.469 118.700 -0.218 0.000 2.381 114 N HA -0.069 4.768 4.740 0.161 0.000 0.241 114 N C -0.208 175.214 175.510 -0.145 0.000 1.279 114 N CA -0.025 52.889 53.050 -0.226 0.000 0.896 114 N CB 0.509 38.731 38.487 -0.441 0.000 1.118 114 N HN -0.191 nan 8.380 nan 0.000 0.438 115 D N 0.181 120.526 120.400 -0.092 0.000 2.891 115 D HA 0.240 4.977 4.640 0.161 0.000 0.312 115 D C 0.231 176.518 176.300 -0.023 0.000 1.354 115 D CA -0.206 53.768 54.000 -0.044 0.000 0.838 115 D CB -0.206 40.579 40.800 -0.024 0.000 1.117 115 D HN 0.611 nan 8.370 nan 0.000 0.473 116 L N -1.181 120.039 121.223 -0.004 0.000 2.269 116 L HA 0.342 4.778 4.340 0.161 0.000 0.200 116 L C 2.447 179.388 176.870 0.119 0.000 1.069 116 L CA 0.604 55.489 54.840 0.076 0.000 0.804 116 L CB -0.496 41.683 42.059 0.200 0.000 0.987 116 L HN 0.187 nan 8.230 nan 0.000 0.468 117 G N 0.275 109.170 108.800 0.159 0.000 2.511 117 G HA2 -0.273 3.784 3.960 0.161 0.000 0.216 117 G HA3 -0.273 3.784 3.960 0.161 0.000 0.216 117 G C 0.741 175.688 174.900 0.077 0.000 1.218 117 G CA 0.638 45.825 45.100 0.145 0.000 0.788 117 G HN 0.391 nan 8.290 nan 0.000 0.560 118 N N 0.785 119.519 118.700 0.057 0.000 2.762 118 N HA 0.298 5.134 4.740 0.161 0.000 0.252 118 N C -3.013 172.520 175.510 0.037 0.000 1.269 118 N CA -1.246 51.829 53.050 0.041 0.000 0.799 118 N CB 1.722 40.229 38.487 0.033 0.000 1.173 118 N HN -0.052 nan 8.380 nan 0.000 0.516 119 P HA 0.062 nan 4.420 nan 0.000 0.262 119 P C 0.259 177.585 177.300 0.044 0.000 1.182 119 P CA 0.030 63.159 63.100 0.048 0.000 0.761 119 P CB 0.842 32.586 31.700 0.074 0.000 0.795 120 R N 2.160 122.694 120.500 0.056 0.000 2.254 120 R HA 0.193 4.630 4.340 0.161 0.000 0.193 120 R C 1.183 177.566 176.300 0.138 0.000 0.929 120 R CA 0.518 56.663 56.100 0.076 0.000 1.038 120 R CB -0.040 30.301 30.300 0.069 0.000 1.009 120 R HN 0.779 nan 8.270 nan 0.000 0.512 121 G N 2.326 111.220 108.800 0.157 0.000 2.246 121 G HA2 -0.290 3.767 3.960 0.161 0.000 0.273 121 G HA3 -0.290 3.767 3.960 0.161 0.000 0.273 121 G C 0.145 175.266 174.900 0.368 0.000 1.055 121 G CA 0.783 46.054 45.100 0.284 0.000 0.851 121 G HN 0.475 nan 8.290 nan 0.000 0.500 122 T N -3.094 111.572 114.554 0.186 0.000 2.831 122 T HA 0.796 5.242 4.350 0.161 0.000 0.287 122 T C 0.521 175.121 174.700 -0.167 0.000 1.070 122 T CA -1.003 61.118 62.100 0.036 0.000 1.010 122 T CB 2.091 70.980 68.868 0.036 0.000 1.264 122 T HN 0.413 nan 8.240 nan 0.000 0.532 123 L N 0.638 121.659 121.223 -0.336 0.000 2.490 123 L HA 0.347 4.784 4.340 0.161 0.000 0.245 123 L C 2.163 178.956 176.870 -0.128 0.000 1.185 123 L CA -0.791 53.881 54.840 -0.279 0.000 0.813 123 L CB 0.293 42.160 42.059 -0.321 0.000 1.233 123 L HN 0.842 nan 8.230 nan 0.000 0.489 124 Q N 0.186 119.930 119.800 -0.092 0.000 2.291 124 Q HA -0.197 4.239 4.340 0.161 0.000 0.206 124 Q C 0.843 176.815 176.000 -0.046 0.000 0.976 124 Q CA 1.361 57.127 55.803 -0.061 0.000 0.875 124 Q CB -0.076 28.629 28.738 -0.055 0.000 0.927 124 Q HN 0.619 nan 8.270 nan 0.000 0.450 125 D N -1.266 119.106 120.400 -0.046 0.000 2.328 125 D HA 0.015 4.752 4.640 0.161 0.000 0.226 125 D C 1.000 177.286 176.300 -0.024 0.000 1.066 125 D CA 0.749 54.733 54.000 -0.028 0.000 0.861 125 D CB -0.015 40.774 40.800 -0.018 0.000 0.912 125 D HN 0.238 nan 8.370 nan 0.000 0.521 126 G N 0.087 108.870 108.800 -0.029 0.000 2.148 126 G HA2 -0.250 3.806 3.960 0.161 0.000 0.254 126 G HA3 -0.250 3.806 3.960 0.161 0.000 0.254 126 G C 0.395 175.296 174.900 0.001 0.000 0.981 126 G CA 0.776 45.872 45.100 -0.007 0.000 0.670 126 G HN 0.863 nan 8.290 nan 0.000 0.528 127 T N -2.883 111.656 114.554 -0.025 0.000 2.888 127 T HA 0.819 5.266 4.350 0.161 0.000 0.288 127 T C -0.176 174.504 174.700 -0.033 0.000 1.063 127 T CA -0.874 61.218 62.100 -0.013 0.000 1.010 127 T CB 2.225 71.085 68.868 -0.014 0.000 1.214 127 T HN 0.440 nan 8.240 nan 0.000 0.533 128 R N -0.067 120.451 120.500 0.030 0.000 2.711 128 R HA 0.573 5.010 4.340 0.161 0.000 0.284 128 R C 0.697 177.065 176.300 0.114 0.000 0.968 128 R CA -1.110 55.082 56.100 0.155 0.000 0.924 128 R CB 1.362 31.776 30.300 0.191 0.000 1.162 128 R HN 0.434 nan 8.270 nan 0.000 0.465 129 R N 1.176 121.786 120.500 0.184 0.000 2.362 129 R HA 0.200 4.637 4.340 0.161 0.000 0.227 129 R C -0.369 175.788 176.300 -0.239 0.000 0.905 129 R CA 0.248 56.267 56.100 -0.134 0.000 1.067 129 R CB 0.316 30.446 30.300 -0.284 0.000 1.078 129 R HN 0.335 nan 8.270 nan 0.000 0.516 130 F N 0.727 120.694 119.950 0.029 0.000 2.450 130 F HA 0.392 5.015 4.527 0.160 0.000 0.332 130 F C 0.846 176.634 175.800 -0.020 0.000 1.093 130 F CA -0.773 57.204 58.000 -0.039 0.000 1.003 130 F CB 1.729 40.645 39.000 -0.140 0.000 1.151 130 F HN -0.202 nan 8.300 nan 0.000 0.474 131 T N -1.137 113.544 114.554 0.212 0.000 2.903 131 T HA 0.651 5.098 4.350 0.161 0.000 0.299 131 T C -1.421 173.357 174.700 0.131 0.000 1.093 131 T CA -0.930 61.251 62.100 0.135 0.000 1.002 131 T CB 1.503 70.432 68.868 0.102 0.000 1.127 131 T HN 0.897 nan 8.240 nan 0.000 0.488 132 C N 2.880 122.268 119.300 0.147 0.000 2.832 132 C HA 0.664 5.221 4.460 0.161 0.000 0.383 132 C C 0.280 175.424 174.990 0.257 0.000 1.046 132 C CA -0.463 58.669 59.018 0.191 0.000 1.242 132 C CB -0.122 27.724 27.740 0.176 0.000 1.693 132 C HN 1.201 nan 8.230 nan 0.000 0.497 133 R N 3.967 124.580 120.500 0.188 0.000 3.416 133 R HA -0.179 4.257 4.340 0.161 0.000 0.263 133 R C 1.220 177.588 176.300 0.114 0.000 1.053 133 R CA 1.306 57.489 56.100 0.139 0.000 0.705 133 R CB -1.690 28.692 30.300 0.136 0.000 1.124 133 R HN 2.212 nan 8.270 nan 0.000 0.444 134 G N -0.751 108.112 108.800 0.105 0.000 2.184 134 G HA2 -0.376 3.680 3.960 0.161 0.000 0.264 134 G HA3 -0.376 3.680 3.960 0.161 0.000 0.264 134 G C 0.012 174.971 174.900 0.098 0.000 0.975 134 G CA 0.909 46.059 45.100 0.084 0.000 0.642 134 G HN 0.394 nan 8.290 nan 0.000 0.536 135 K N 1.207 121.694 120.400 0.146 0.000 2.270 135 K HA 0.508 4.924 4.320 0.161 0.000 0.255 135 K C -2.575 174.102 176.600 0.128 0.000 0.936 135 K CA -2.082 54.298 56.287 0.155 0.000 0.809 135 K CB 2.802 35.453 32.500 0.251 0.000 1.131 135 K HN 0.019 nan 8.250 nan 0.000 0.427 136 P HA 0.181 nan 4.420 nan 0.000 0.275 136 P C -0.670 176.622 177.300 -0.013 0.000 1.228 136 P CA -0.189 62.930 63.100 0.032 0.000 0.786 136 P CB 0.738 32.432 31.700 -0.010 0.000 0.927 137 I N 2.596 123.163 120.570 -0.005 0.000 2.474 137 I HA 0.299 4.565 4.170 0.161 0.000 0.294 137 I C 0.810 176.924 176.117 -0.005 0.000 1.005 137 I CA -0.932 60.334 61.300 -0.057 0.000 1.113 137 I CB 0.807 38.728 38.000 -0.132 0.000 1.289 137 I HN 0.416 nan 8.210 nan 0.000 0.436 138 H N 4.167 123.297 119.070 0.100 0.000 2.607 138 H HA 0.280 4.932 4.556 0.161 0.000 0.367 138 H C 0.223 175.686 175.328 0.225 0.000 1.181 138 H CA 0.195 56.363 56.048 0.201 0.000 1.402 138 H CB 0.644 30.501 29.762 0.160 0.000 1.474 138 H HN 0.404 nan 8.280 nan 0.000 0.596 139 H N 0.811 120.124 119.070 0.406 0.000 2.505 139 H HA 0.191 4.843 4.556 0.160 0.000 0.358 139 H C -0.773 174.779 175.328 0.372 0.000 1.304 139 H CA -0.245 56.043 56.048 0.399 0.000 1.393 139 H CB 1.262 31.209 29.762 0.309 0.000 1.591 139 H HN 0.456 nan 8.280 nan 0.000 0.595 140 F N 1.258 121.364 119.950 0.260 0.000 2.562 140 F HA 0.172 4.795 4.527 0.161 0.000 0.319 140 F C 0.004 175.878 175.800 0.124 0.000 1.154 140 F CA -0.729 57.354 58.000 0.140 0.000 0.931 140 F CB 0.514 39.557 39.000 0.073 0.000 1.198 140 F HN 0.517 nan 8.300 nan 0.000 0.444 141 L N 6.112 127.090 121.223 -0.407 0.000 3.976 141 L HA -0.304 4.132 4.340 0.161 0.000 0.418 141 L C 1.181 178.001 176.870 -0.084 0.000 1.177 141 L CA 0.877 55.496 54.840 -0.369 0.000 0.968 141 L CB -2.076 39.587 42.059 -0.660 0.000 1.933 141 L HN 1.199 nan 8.230 nan 0.000 0.976 142 G N -1.129 107.685 108.800 0.023 0.000 2.189 142 G HA2 -0.414 3.643 3.960 0.161 0.000 0.267 142 G HA3 -0.414 3.643 3.960 0.161 0.000 0.267 142 G C 0.739 175.718 174.900 0.131 0.000 0.975 142 G CA 1.510 46.647 45.100 0.061 0.000 0.644 142 G HN 0.700 nan 8.290 nan 0.000 0.537 143 T N -4.068 110.583 114.554 0.162 0.000 3.056 143 T HA 0.428 4.874 4.350 0.161 0.000 0.243 143 T C 1.340 176.181 174.700 0.236 0.000 0.995 143 T CA 1.200 63.408 62.100 0.180 0.000 1.091 143 T CB 0.066 69.021 68.868 0.145 0.000 0.990 143 T HN 1.262 nan 8.240 nan 0.000 0.464 144 S N 2.248 118.101 115.700 0.255 0.000 3.336 144 S HA -0.152 4.414 4.470 0.161 0.000 0.362 144 S C 1.013 175.682 174.600 0.114 0.000 0.941 144 S CA 0.804 59.127 58.200 0.205 0.000 1.297 144 S CB -1.863 61.522 63.200 0.308 0.000 0.915 144 S HN 1.025 nan 8.310 nan 0.000 0.527 145 T N -2.436 112.130 114.554 0.021 0.000 3.129 145 T HA 0.212 4.659 4.350 0.161 0.000 0.251 145 T C 0.489 175.263 174.700 0.123 0.000 1.117 145 T CA -0.019 62.083 62.100 0.003 0.000 1.034 145 T CB -0.384 68.477 68.868 -0.010 0.000 0.968 145 T HN 0.579 nan 8.240 nan 0.000 0.526 146 F N 2.423 122.421 119.950 0.081 0.000 2.833 146 F HA 0.461 5.085 4.527 0.161 0.000 0.327 146 F C 0.947 176.781 175.800 0.057 0.000 1.184 146 F CA -0.846 57.251 58.000 0.162 0.000 1.328 146 F CB -0.025 39.061 39.000 0.144 0.000 1.440 146 F HN 0.205 nan 8.300 nan 0.000 0.569 147 S N -0.258 115.442 115.700 -0.000 0.000 2.541 147 S HA 0.194 4.761 4.470 0.161 0.000 0.271 147 S C 0.496 174.862 174.600 -0.390 0.000 1.133 147 S CA -0.639 57.501 58.200 -0.100 0.000 0.876 147 S CB 1.876 65.053 63.200 -0.038 0.000 1.105 147 S HN 0.426 nan 8.310 nan 0.000 0.470 148 Q N 1.020 120.668 119.800 -0.252 0.000 2.181 148 Q HA -0.026 4.411 4.340 0.161 0.000 0.205 148 Q C -0.662 174.973 176.000 -0.608 0.000 0.980 148 Q CA 1.491 57.031 55.803 -0.439 0.000 0.862 148 Q CB 0.021 28.728 28.738 -0.051 0.000 0.905 148 Q HN 0.669 nan 8.270 nan 0.000 0.429 149 Y N -1.565 118.653 120.300 -0.136 0.000 2.457 149 Y HA 0.405 5.051 4.550 0.161 0.000 0.343 149 Y C -0.179 175.758 175.900 0.061 0.000 0.994 149 Y CA -0.760 57.302 58.100 -0.064 0.000 1.031 149 Y CB 2.488 40.941 38.460 -0.011 0.000 1.246 149 Y HN -0.314 nan 8.280 nan 0.000 0.449 150 T N 1.694 116.363 114.554 0.191 0.000 2.883 150 T HA 0.765 5.211 4.350 0.161 0.000 0.296 150 T C -1.835 172.932 174.700 0.112 0.000 1.117 150 T CA -0.555 61.688 62.100 0.238 0.000 1.006 150 T CB 1.217 70.232 68.868 0.245 0.000 1.191 150 T HN 0.337 nan 8.240 nan 0.000 0.508 151 V N 3.234 123.173 119.914 0.042 0.000 2.495 151 V HA 0.746 4.962 4.120 0.161 0.000 0.298 151 V C -0.536 175.588 176.094 0.050 0.000 1.031 151 V CA -0.533 61.771 62.300 0.006 0.000 0.871 151 V CB 1.557 33.334 31.823 -0.076 0.000 0.988 151 V HN 0.775 nan 8.190 nan 0.000 0.432 152 V N 2.649 122.582 119.914 0.032 0.000 2.876 152 V HA 0.442 4.658 4.120 0.161 0.000 0.312 152 V C -0.480 175.619 176.094 0.007 0.000 1.085 152 V CA -0.989 61.331 62.300 0.032 0.000 0.945 152 V CB 2.374 34.227 31.823 0.051 0.000 1.017 152 V HN 0.812 nan 8.190 nan 0.000 0.428 153 D N 1.900 122.297 120.400 -0.004 0.000 2.443 153 D HA 0.017 4.754 4.640 0.161 0.000 0.239 153 D C 1.040 177.351 176.300 0.017 0.000 1.136 153 D CA 0.306 54.307 54.000 0.003 0.000 0.879 153 D CB 1.598 42.389 40.800 -0.016 0.000 1.195 153 D HN 0.825 nan 8.370 nan 0.000 0.443 154 E N 2.341 122.565 120.200 0.040 0.000 2.097 154 E HA -0.274 4.172 4.350 0.161 0.000 0.196 154 E C 1.201 177.811 176.600 0.017 0.000 1.000 154 E CA 1.322 57.747 56.400 0.041 0.000 0.804 154 E CB 0.092 29.842 29.700 0.084 0.000 0.740 154 E HN 0.445 nan 8.360 nan 0.000 0.454 155 N N 0.108 118.809 118.700 0.001 0.000 2.571 155 N HA -0.063 4.773 4.740 0.161 0.000 0.189 155 N C 0.459 175.957 175.510 -0.021 0.000 1.154 155 N CA 0.991 54.030 53.050 -0.019 0.000 0.907 155 N CB 0.299 38.762 38.487 -0.040 0.000 0.977 155 N HN 0.150 nan 8.380 nan 0.000 0.449 156 A N -0.516 122.300 122.820 -0.007 0.000 2.606 156 A HA 0.496 4.912 4.320 0.161 0.000 0.290 156 A C -0.519 177.076 177.584 0.019 0.000 1.174 156 A CA -0.448 51.590 52.037 0.003 0.000 0.958 156 A CB 0.435 19.439 19.000 0.006 0.000 1.194 156 A HN 0.063 nan 8.150 nan 0.000 0.526 157 V N 0.760 120.680 119.914 0.010 0.000 2.525 157 V HA 0.682 4.898 4.120 0.161 0.000 0.299 157 V C -0.019 176.075 176.094 -0.001 0.000 1.034 157 V CA -0.488 61.819 62.300 0.012 0.000 0.863 157 V CB 1.408 33.238 31.823 0.013 0.000 0.999 157 V HN 0.498 nan 8.190 nan 0.000 0.423 158 A N 4.367 127.184 122.820 -0.005 0.000 2.304 158 A HA 0.674 5.090 4.320 0.161 0.000 0.323 158 A C -0.194 177.381 177.584 -0.016 0.000 1.195 158 A CA -0.652 51.374 52.037 -0.017 0.000 0.826 158 A CB 0.836 19.816 19.000 -0.033 0.000 1.184 158 A HN 0.800 nan 8.150 nan 0.000 0.496 159 K N 2.927 123.318 120.400 -0.015 0.000 2.322 159 K HA 0.500 4.917 4.320 0.161 0.000 0.283 159 K C -0.361 176.228 176.600 -0.018 0.000 1.042 159 K CA -0.146 56.133 56.287 -0.014 0.000 0.958 159 K CB 0.224 32.719 32.500 -0.010 0.000 0.984 159 K HN 0.718 nan 8.250 nan 0.000 0.473 160 I N -0.792 119.767 120.570 -0.019 0.000 3.206 160 I HA 0.374 4.640 4.170 0.161 0.000 0.313 160 I C -0.324 175.784 176.117 -0.015 0.000 1.103 160 I CA -1.239 60.048 61.300 -0.021 0.000 0.985 160 I CB 1.357 39.338 38.000 -0.031 0.000 1.240 160 I HN 0.487 nan 8.210 nan 0.000 0.464 161 D N 1.936 122.328 120.400 -0.012 0.000 2.581 161 D HA 0.013 4.750 4.640 0.161 0.000 0.238 161 D C 1.140 177.436 176.300 -0.007 0.000 1.145 161 D CA 0.751 54.747 54.000 -0.006 0.000 0.866 161 D CB 1.649 42.451 40.800 0.002 0.000 1.151 161 D HN 0.738 nan 8.370 nan 0.000 0.500 162 A N 4.012 126.828 122.820 -0.007 0.000 2.076 162 A HA -0.059 4.357 4.320 0.161 0.000 0.220 162 A C 1.859 179.441 177.584 -0.005 0.000 1.160 162 A CA 1.700 53.733 52.037 -0.007 0.000 0.653 162 A CB -0.149 18.847 19.000 -0.006 0.000 0.801 162 A HN 0.622 nan 8.150 nan 0.000 0.455 163 A N -0.507 122.313 122.820 -0.001 0.000 2.307 163 A HA 0.441 4.858 4.320 0.161 0.000 0.218 163 A C 0.902 178.494 177.584 0.014 0.000 1.228 163 A CA 0.056 52.095 52.037 0.003 0.000 0.857 163 A CB -0.308 18.692 19.000 0.001 0.000 0.897 163 A HN 0.258 nan 8.150 nan 0.000 0.495 164 S N 2.737 118.443 115.700 0.010 0.000 2.537 164 S HA 0.297 4.863 4.470 0.161 0.000 0.286 164 S C -2.451 172.152 174.600 0.005 0.000 1.299 164 S CA -0.415 57.794 58.200 0.014 0.000 1.067 164 S CB 0.421 63.606 63.200 -0.026 0.000 0.864 164 S HN 0.384 nan 8.310 nan 0.000 0.494 165 P HA 0.209 nan 4.420 nan 0.000 0.280 165 P C 0.479 177.751 177.300 -0.047 0.000 1.386 165 P CA -0.319 62.788 63.100 0.013 0.000 0.899 165 P CB 0.395 32.138 31.700 0.072 0.000 1.098 166 L N 2.543 123.742 121.223 -0.039 0.000 2.187 166 L HA -0.178 4.258 4.340 0.161 0.000 0.213 166 L C 2.391 179.235 176.870 -0.044 0.000 1.100 166 L CA 1.448 56.258 54.840 -0.051 0.000 0.765 166 L CB -0.758 41.283 42.059 -0.030 0.000 0.904 166 L HN 0.376 nan 8.230 nan 0.000 0.437 167 E N 0.518 120.704 120.200 -0.024 0.000 2.418 167 E HA -0.166 4.281 4.350 0.161 0.000 0.197 167 E C 1.336 177.915 176.600 -0.035 0.000 1.026 167 E CA 0.856 57.249 56.400 -0.011 0.000 0.862 167 E CB 0.089 29.791 29.700 0.005 0.000 0.799 167 E HN 0.450 nan 8.360 nan 0.000 0.518 168 K N 0.687 121.037 120.400 -0.083 0.000 2.273 168 K HA 0.075 4.492 4.320 0.161 0.000 0.206 168 K C 2.359 178.784 176.600 -0.293 0.000 1.072 168 K CA 1.183 57.385 56.287 -0.143 0.000 0.953 168 K CB -0.488 31.941 32.500 -0.118 0.000 1.043 168 K HN 0.165 nan 8.250 nan 0.000 0.477 169 V N 1.138 120.809 119.914 -0.406 0.000 3.078 169 V HA -0.182 4.034 4.120 0.161 0.000 0.265 169 V C 2.536 178.511 176.094 -0.199 0.000 1.122 169 V CA 1.425 63.460 62.300 -0.442 0.000 1.141 169 V CB -1.923 29.629 31.823 -0.452 0.000 0.735 169 V HN 0.337 nan 8.190 nan 0.000 0.498 170 C N -0.087 119.142 119.300 -0.117 0.000 2.410 170 C HA -0.069 4.487 4.460 0.161 0.000 0.281 170 C C 2.462 177.445 174.990 -0.011 0.000 1.318 170 C CA 0.610 59.603 59.018 -0.042 0.000 1.776 170 C CB -1.909 25.825 27.740 -0.010 0.000 1.942 170 C HN 0.576 nan 8.230 nan 0.000 0.508 171 L N 0.679 121.889 121.223 -0.021 0.000 2.191 171 L HA -0.051 4.386 4.340 0.161 0.000 0.212 171 L C 2.690 179.636 176.870 0.127 0.000 1.103 171 L CA 1.426 56.295 54.840 0.049 0.000 0.769 171 L CB -0.639 41.456 42.059 0.060 0.000 0.908 171 L HN 0.360 nan 8.230 nan 0.000 0.438 172 I N 0.196 120.811 120.570 0.076 0.000 2.614 172 I HA -0.150 4.117 4.170 0.161 0.000 0.258 172 I C 2.487 178.710 176.117 0.178 0.000 1.189 172 I CA 1.020 62.409 61.300 0.148 0.000 1.462 172 I CB -0.573 37.449 38.000 0.037 0.000 1.092 172 I HN 0.244 nan 8.210 nan 0.000 0.442 173 G N -0.703 108.191 108.800 0.156 0.000 2.509 173 G HA2 -0.204 3.853 3.960 0.161 0.000 0.218 173 G HA3 -0.204 3.853 3.960 0.161 0.000 0.218 173 G C 1.315 176.460 174.900 0.408 0.000 1.124 173 G CA 1.007 46.253 45.100 0.243 0.000 0.776 173 G HN 0.506 nan 8.290 nan 0.000 0.547 174 C N -2.461 117.031 119.300 0.320 0.000 3.227 174 C HA 0.466 5.022 4.460 0.161 0.000 0.291 174 C C 2.908 178.056 174.990 0.264 0.000 2.322 174 C CA 1.499 60.711 59.018 0.324 0.000 1.499 174 C CB -0.437 27.413 27.740 0.182 0.000 1.621 174 C HN 0.356 nan 8.230 nan 0.000 0.665 175 G N 0.527 109.430 108.800 0.170 0.000 2.491 175 G HA2 -0.232 3.825 3.960 0.161 0.000 0.218 175 G HA3 -0.232 3.825 3.960 0.161 0.000 0.218 175 G C 1.385 176.386 174.900 0.168 0.000 1.180 175 G CA 1.554 46.743 45.100 0.149 0.000 0.774 175 G HN 0.626 nan 8.290 nan 0.000 0.562 176 F N 2.608 122.608 119.950 0.084 0.000 2.113 176 F HA -0.134 4.493 4.527 0.166 0.000 0.297 176 F C 3.118 178.975 175.800 0.094 0.000 1.103 176 F CA 2.136 60.162 58.000 0.044 0.000 1.248 176 F CB -0.275 38.702 39.000 -0.039 0.000 0.999 176 F HN 0.271 nan 8.300 nan 0.000 0.475 177 S N -0.887 114.852 115.700 0.066 0.000 2.370 177 S HA -0.221 4.345 4.470 0.161 0.000 0.226 177 S C 1.938 176.712 174.600 0.289 0.000 1.033 177 S CA 1.755 60.000 58.200 0.075 0.000 1.011 177 S CB -1.356 61.910 63.200 0.110 0.000 0.852 177 S HN 0.466 nan 8.310 nan 0.000 0.457 178 T N 1.966 116.707 114.554 0.310 0.000 2.674 178 T HA 0.046 4.492 4.350 0.161 0.000 0.265 178 T C 2.054 176.835 174.700 0.135 0.000 1.039 178 T CA 1.516 63.794 62.100 0.296 0.000 1.150 178 T CB -1.176 67.849 68.868 0.262 0.000 0.864 178 T HN 0.638 nan 8.240 nan 0.000 0.427 179 G N -0.355 108.463 108.800 0.030 0.000 2.414 179 G HA2 -0.209 3.847 3.960 0.161 0.000 0.215 179 G HA3 -0.209 3.847 3.960 0.161 0.000 0.215 179 G C 1.391 176.204 174.900 -0.145 0.000 1.188 179 G CA 0.668 45.736 45.100 -0.054 0.000 0.783 179 G HN 0.524 nan 8.290 nan 0.000 0.537 180 Y N 1.731 121.784 120.300 -0.412 0.000 2.128 180 Y HA -0.079 4.569 4.550 0.164 0.000 0.284 180 Y C 2.850 178.625 175.900 -0.208 0.000 1.154 180 Y CA 1.928 59.762 58.100 -0.443 0.000 1.149 180 Y CB -0.404 37.509 38.460 -0.911 0.000 0.976 180 Y HN 0.149 nan 8.280 nan 0.000 0.505 181 G N -1.448 107.424 108.800 0.121 0.000 2.432 181 G HA2 -0.224 3.833 3.960 0.161 0.000 0.219 181 G HA3 -0.224 3.833 3.960 0.161 0.000 0.219 181 G C 1.784 176.588 174.900 -0.161 0.000 1.135 181 G CA 0.965 46.000 45.100 -0.108 0.000 0.767 181 G HN 0.435 nan 8.290 nan 0.000 0.550 182 S N 0.790 116.458 115.700 -0.054 0.000 2.400 182 S HA -0.017 4.549 4.470 0.161 0.000 0.232 182 S C 2.667 177.323 174.600 0.094 0.000 1.025 182 S CA 1.210 59.440 58.200 0.050 0.000 0.993 182 S CB -0.187 63.093 63.200 0.133 0.000 0.808 182 S HN 0.596 nan 8.310 nan 0.000 0.478 183 A N 0.699 123.407 122.820 -0.186 0.000 1.878 183 A HA 0.110 4.527 4.320 0.161 0.000 0.213 183 A C 2.289 179.728 177.584 -0.241 0.000 1.192 183 A CA 0.945 52.840 52.037 -0.236 0.000 0.619 183 A CB -0.624 18.053 19.000 -0.540 0.000 0.837 183 A HN 0.328 nan 8.150 nan 0.000 0.446 184 V N 0.846 120.548 119.914 -0.352 0.000 2.407 184 V HA -0.210 4.006 4.120 0.161 0.000 0.245 184 V C 1.990 177.944 176.094 -0.232 0.000 1.041 184 V CA 2.287 64.399 62.300 -0.314 0.000 1.040 184 V CB -1.030 30.568 31.823 -0.375 0.000 0.671 184 V HN 0.650 nan 8.190 nan 0.000 0.455 185 N N -0.488 118.052 118.700 -0.266 0.000 2.436 185 N HA -0.009 4.828 4.740 0.161 0.000 0.178 185 N C 1.612 177.036 175.510 -0.142 0.000 1.026 185 N CA 0.779 53.682 53.050 -0.244 0.000 0.880 185 N CB 0.181 38.421 38.487 -0.410 0.000 1.061 185 N HN 0.245 nan 8.380 nan 0.000 0.434 186 V N 1.146 121.002 119.914 -0.097 0.000 2.283 186 V HA 0.023 4.240 4.120 0.161 0.000 0.239 186 V C 2.291 178.391 176.094 0.011 0.000 1.035 186 V CA 1.823 64.109 62.300 -0.023 0.000 1.018 186 V CB -0.845 30.993 31.823 0.025 0.000 0.658 186 V HN 0.286 nan 8.190 nan 0.000 0.459 187 A N -1.253 121.594 122.820 0.044 0.000 1.968 187 A HA -0.069 4.348 4.320 0.161 0.000 0.217 187 A C 1.224 178.761 177.584 -0.078 0.000 1.169 187 A CA 0.901 52.958 52.037 0.033 0.000 0.638 187 A CB -0.366 18.657 19.000 0.040 0.000 0.812 187 A HN 0.590 nan 8.150 nan 0.000 0.446 188 K N -0.633 119.676 120.400 -0.151 0.000 3.393 188 K HA -0.113 4.304 4.320 0.161 0.000 0.272 188 K C -0.499 175.875 176.600 -0.377 0.000 1.004 188 K CA 0.330 56.510 56.287 -0.179 0.000 0.764 188 K CB -2.116 30.348 32.500 -0.059 0.000 1.373 188 K HN 0.263 nan 8.250 nan 0.000 0.458 189 V N 1.633 121.164 119.914 -0.638 0.000 2.644 189 V HA -0.085 4.132 4.120 0.161 0.000 0.305 189 V C 1.353 177.222 176.094 -0.375 0.000 1.053 189 V CA 1.036 62.759 62.300 -0.963 0.000 1.186 189 V CB 0.763 32.248 31.823 -0.563 0.000 0.895 189 V HN 0.533 nan 8.190 nan 0.000 0.490 190 T N 4.391 118.864 114.554 -0.135 0.000 2.929 190 T HA 0.542 4.989 4.350 0.161 0.000 0.284 190 T C -2.711 172.023 174.700 0.057 0.000 1.014 190 T CA -2.371 59.759 62.100 0.051 0.000 1.051 190 T CB 1.668 70.646 68.868 0.183 0.000 1.028 190 T HN 0.435 nan 8.240 nan 0.000 0.485 191 P HA 0.312 nan 4.420 nan 0.000 0.268 191 P C 1.105 178.436 177.300 0.052 0.000 1.204 191 P CA 0.906 64.026 63.100 0.033 0.000 0.768 191 P CB 0.261 31.976 31.700 0.024 0.000 0.842 192 G N 1.660 110.490 108.800 0.049 0.000 2.159 192 G HA2 -0.239 3.817 3.960 0.161 0.000 0.256 192 G HA3 -0.239 3.817 3.960 0.161 0.000 0.256 192 G C 0.406 175.347 174.900 0.068 0.000 0.977 192 G CA 0.360 45.490 45.100 0.049 0.000 0.652 192 G HN 0.764 nan 8.290 nan 0.000 0.531 193 S N -0.398 115.370 115.700 0.115 0.000 2.681 193 S HA 0.760 5.327 4.470 0.161 0.000 0.270 193 S C 0.281 174.970 174.600 0.150 0.000 1.209 193 S CA 0.511 58.809 58.200 0.164 0.000 0.988 193 S CB 1.713 65.136 63.200 0.373 0.000 1.006 193 S HN 1.526 nan 8.310 nan 0.000 0.558 194 T N -1.649 112.991 114.554 0.144 0.000 2.823 194 T HA 0.678 5.125 4.350 0.161 0.000 0.279 194 T C -0.381 174.439 174.700 0.201 0.000 0.998 194 T CA -0.778 61.396 62.100 0.124 0.000 0.994 194 T CB 0.066 68.972 68.868 0.063 0.000 0.960 194 T HN 0.748 nan 8.240 nan 0.000 0.448 195 C N 2.068 121.487 119.300 0.199 0.000 2.707 195 C HA 0.975 5.532 4.460 0.161 0.000 0.313 195 C C 0.195 175.308 174.990 0.205 0.000 1.209 195 C CA -0.769 58.420 59.018 0.285 0.000 1.635 195 C CB 1.170 29.110 27.740 0.334 0.000 2.206 195 C HN 1.242 nan 8.230 nan 0.000 0.485 196 A N 1.446 124.426 122.820 0.266 0.000 2.359 196 A HA 0.788 5.204 4.320 0.161 0.000 0.303 196 A C -1.278 176.502 177.584 0.328 0.000 1.066 196 A CA -0.280 51.865 52.037 0.180 0.000 0.730 196 A CB 0.962 20.041 19.000 0.132 0.000 1.211 196 A HN 0.735 nan 8.150 nan 0.000 0.439 197 V N 2.922 122.944 119.914 0.181 0.000 2.378 197 V HA 0.368 4.584 4.120 0.161 0.000 0.288 197 V C -0.988 175.197 176.094 0.152 0.000 1.016 197 V CA -0.194 62.257 62.300 0.251 0.000 0.840 197 V CB 0.782 32.667 31.823 0.103 0.000 0.994 197 V HN 0.742 nan 8.190 nan 0.000 0.431 198 F N 3.359 123.408 119.950 0.165 0.000 2.404 198 F HA 0.675 5.302 4.527 0.166 0.000 0.358 198 F C 0.952 176.832 175.800 0.134 0.000 1.120 198 F CA 0.292 58.374 58.000 0.136 0.000 1.144 198 F CB 1.441 40.516 39.000 0.124 0.000 1.133 198 F HN 0.742 nan 8.300 nan 0.000 0.495 199 G N 4.289 113.239 108.800 0.251 0.000 3.367 199 G HA2 -0.108 3.949 3.960 0.161 0.000 0.686 199 G HA3 -0.108 3.949 3.960 0.161 0.000 0.686 199 G C -0.985 174.007 174.900 0.154 0.000 1.146 199 G CA -1.125 44.095 45.100 0.199 0.000 0.913 199 G HN 0.677 nan 8.290 nan 0.000 0.554 200 L N 2.791 124.097 121.223 0.138 0.000 3.096 200 L HA 0.483 4.919 4.340 0.161 0.000 0.272 200 L C 1.466 178.396 176.870 0.100 0.000 1.311 200 L CA 0.023 54.937 54.840 0.123 0.000 0.943 200 L CB 0.313 42.464 42.059 0.154 0.000 1.348 200 L HN 0.773 nan 8.230 nan 0.000 0.562 201 G N -0.563 108.292 108.800 0.092 0.000 2.509 201 G HA2 0.361 4.418 3.960 0.161 0.000 0.269 201 G HA3 0.361 4.418 3.960 0.161 0.000 0.269 201 G C 1.027 175.972 174.900 0.076 0.000 1.416 201 G CA 0.223 45.367 45.100 0.074 0.000 1.052 201 G HN 0.256 nan 8.290 nan 0.000 0.542 202 G N -1.311 107.529 108.800 0.067 0.000 2.442 202 G HA2 -0.140 3.916 3.960 0.161 0.000 0.219 202 G HA3 -0.140 3.916 3.960 0.161 0.000 0.219 202 G C 1.584 176.540 174.900 0.093 0.000 1.141 202 G CA 1.545 46.695 45.100 0.083 0.000 0.763 202 G HN 0.411 nan 8.290 nan 0.000 0.554 203 V N 1.270 121.232 119.914 0.079 0.000 2.379 203 V HA 0.024 4.241 4.120 0.161 0.000 0.245 203 V C 3.110 179.236 176.094 0.054 0.000 1.044 203 V CA 1.813 64.156 62.300 0.072 0.000 1.036 203 V CB -1.034 30.835 31.823 0.077 0.000 0.664 203 V HN 0.411 nan 8.190 nan 0.000 0.453 204 G N -0.059 108.783 108.800 0.070 0.000 2.418 204 G HA2 -0.180 3.876 3.960 0.161 0.000 0.217 204 G HA3 -0.180 3.876 3.960 0.161 0.000 0.217 204 G C 1.610 176.530 174.900 0.034 0.000 1.158 204 G CA 0.758 45.894 45.100 0.061 0.000 0.771 204 G HN 0.449 nan 8.290 nan 0.000 0.545 205 L N 0.791 122.052 121.223 0.063 0.000 2.141 205 L HA -0.056 4.381 4.340 0.161 0.000 0.209 205 L C 3.104 180.016 176.870 0.069 0.000 1.094 205 L CA 0.941 55.824 54.840 0.072 0.000 0.763 205 L CB -0.186 41.932 42.059 0.098 0.000 0.908 205 L HN 0.168 nan 8.230 nan 0.000 0.437 206 S N -0.227 115.513 115.700 0.067 0.000 2.402 206 S HA -0.097 4.469 4.470 0.161 0.000 0.229 206 S C 2.181 176.735 174.600 -0.076 0.000 1.021 206 S CA 1.033 59.257 58.200 0.040 0.000 0.974 206 S CB -0.137 63.047 63.200 -0.027 0.000 0.800 206 S HN 0.497 nan 8.310 nan 0.000 0.484 207 A N 1.067 123.809 122.820 -0.131 0.000 1.930 207 A HA -0.012 4.404 4.320 0.161 0.000 0.217 207 A C 2.280 179.683 177.584 -0.302 0.000 1.175 207 A CA 1.195 53.047 52.037 -0.309 0.000 0.627 207 A CB -0.785 17.981 19.000 -0.391 0.000 0.815 207 A HN 0.335 nan 8.150 nan 0.000 0.443 208 V N 0.062 119.887 119.914 -0.148 0.000 2.343 208 V HA -0.340 3.877 4.120 0.161 0.000 0.247 208 V C 2.641 178.702 176.094 -0.056 0.000 1.051 208 V CA 2.332 64.578 62.300 -0.090 0.000 1.036 208 V CB -0.719 31.096 31.823 -0.014 0.000 0.654 208 V HN 0.592 nan 8.190 nan 0.000 0.451 209 M N 0.099 119.707 119.600 0.013 0.000 2.117 209 M HA -0.097 4.480 4.480 0.161 0.000 0.262 209 M C 2.287 178.604 176.300 0.028 0.000 1.065 209 M CA 2.136 57.502 55.300 0.110 0.000 1.114 209 M CB -0.906 31.861 32.600 0.278 0.000 1.361 209 M HN 0.481 nan 8.290 nan 0.000 0.408 210 G N -0.506 108.180 108.800 -0.190 0.000 2.422 210 G HA2 -0.192 3.864 3.960 0.161 0.000 0.218 210 G HA3 -0.192 3.864 3.960 0.161 0.000 0.218 210 G C 1.500 176.161 174.900 -0.399 0.000 1.146 210 G CA 0.926 45.657 45.100 -0.616 0.000 0.769 210 G HN 0.465 nan 8.290 nan 0.000 0.547 211 C N 0.013 119.135 119.300 -0.297 0.000 2.425 211 C HA 0.054 4.611 4.460 0.161 0.000 0.277 211 C C 2.725 177.651 174.990 -0.107 0.000 1.280 211 C CA 1.174 60.072 59.018 -0.199 0.000 1.744 211 C CB -0.534 27.115 27.740 -0.152 0.000 1.989 211 C HN 0.559 nan 8.230 nan 0.000 0.491 212 K N 1.143 121.503 120.400 -0.066 0.000 2.057 212 K HA -0.094 4.322 4.320 0.161 0.000 0.206 212 K C 2.130 178.730 176.600 0.000 0.000 1.050 212 K CA 1.500 57.781 56.287 -0.010 0.000 0.935 212 K CB -0.298 32.219 32.500 0.027 0.000 0.715 212 K HN 0.386 nan 8.250 nan 0.000 0.439 213 A N 0.929 123.749 122.820 -0.001 0.000 1.972 213 A HA -0.072 4.345 4.320 0.161 0.000 0.219 213 A C 2.168 179.740 177.584 -0.019 0.000 1.169 213 A CA 1.748 53.807 52.037 0.037 0.000 0.635 213 A CB -0.574 18.493 19.000 0.111 0.000 0.810 213 A HN 0.470 nan 8.150 nan 0.000 0.446 214 A N -1.887 120.877 122.820 -0.093 0.000 2.206 214 A HA 0.399 4.816 4.320 0.161 0.000 0.211 214 A C 1.756 179.312 177.584 -0.047 0.000 1.158 214 A CA 1.243 53.222 52.037 -0.096 0.000 0.761 214 A CB -0.832 18.064 19.000 -0.172 0.000 0.801 214 A HN 1.901 nan 8.150 nan 0.000 0.473 215 G N -1.820 106.966 108.800 -0.024 0.000 2.132 215 G HA2 0.134 4.190 3.960 0.161 0.000 0.228 215 G HA3 0.134 4.190 3.960 0.161 0.000 0.228 215 G C 0.382 175.289 174.900 0.010 0.000 1.000 215 G CA 0.210 45.310 45.100 0.001 0.000 0.693 215 G HN 1.568 nan 8.290 nan 0.000 0.515 216 A N -0.200 122.623 122.820 0.005 0.000 2.531 216 A HA 0.706 5.122 4.320 0.161 0.000 0.236 216 A C 1.700 179.307 177.584 0.038 0.000 1.062 216 A CA 1.129 53.188 52.037 0.037 0.000 0.760 216 A CB 0.416 19.441 19.000 0.042 0.000 0.995 216 A HN 1.824 nan 8.150 nan 0.000 0.501 217 A N 2.870 125.719 122.820 0.048 0.000 1.935 217 A HA 0.174 4.590 4.320 0.161 0.000 0.214 217 A C 1.185 178.788 177.584 0.032 0.000 1.178 217 A CA 0.888 52.946 52.037 0.036 0.000 0.640 217 A CB 0.054 19.075 19.000 0.035 0.000 0.825 217 A HN 0.783 nan 8.150 nan 0.000 0.447 218 R N -1.120 119.406 120.500 0.043 0.000 2.621 218 R HA 0.672 5.108 4.340 0.161 0.000 0.284 218 R C -1.762 174.565 176.300 0.045 0.000 0.998 218 R CA -0.321 55.799 56.100 0.034 0.000 0.895 218 R CB 1.887 32.204 30.300 0.029 0.000 1.195 218 R HN 0.208 nan 8.270 nan 0.000 0.450 219 I N 4.612 125.196 120.570 0.024 0.000 2.493 219 I HA 0.331 4.598 4.170 0.161 0.000 0.279 219 I C -0.493 175.619 176.117 -0.008 0.000 1.045 219 I CA -0.460 60.855 61.300 0.025 0.000 1.106 219 I CB 1.591 39.597 38.000 0.010 0.000 1.216 219 I HN 0.441 nan 8.210 nan 0.000 0.459 220 I N 5.604 126.168 120.570 -0.010 0.000 2.301 220 I HA 0.409 4.676 4.170 0.161 0.000 0.292 220 I C 0.723 176.781 176.117 -0.099 0.000 1.046 220 I CA -0.209 61.049 61.300 -0.069 0.000 1.282 220 I CB 1.146 39.102 38.000 -0.073 0.000 1.409 220 I HN 0.565 nan 8.210 nan 0.000 0.484 221 A N 7.064 129.803 122.820 -0.135 0.000 2.320 221 A HA 0.660 5.076 4.320 0.161 0.000 0.287 221 A C -0.324 177.152 177.584 -0.180 0.000 1.181 221 A CA -0.369 51.596 52.037 -0.119 0.000 0.831 221 A CB 0.631 19.582 19.000 -0.081 0.000 1.102 221 A HN 0.489 nan 8.150 nan 0.000 0.513 222 V N 3.641 123.459 119.914 -0.161 0.000 2.448 222 V HA 0.585 4.801 4.120 0.161 0.000 0.295 222 V C -0.581 175.549 176.094 0.061 0.000 1.025 222 V CA -0.487 61.706 62.300 -0.178 0.000 0.859 222 V CB 1.540 32.949 31.823 -0.691 0.000 0.988 222 V HN 0.986 nan 8.190 nan 0.000 0.431 223 D N 2.467 123.020 120.400 0.255 0.000 2.706 223 D HA 0.306 5.042 4.640 0.161 0.000 0.225 223 D C 0.531 176.953 176.300 0.204 0.000 1.241 223 D CA -0.475 53.672 54.000 0.246 0.000 0.784 223 D CB 2.415 43.376 40.800 0.268 0.000 1.521 223 D HN 0.488 nan 8.370 nan 0.000 0.461 224 I N -0.298 120.343 120.570 0.119 0.000 3.111 224 I HA 0.176 4.442 4.170 0.161 0.000 0.272 224 I C 0.523 176.621 176.117 -0.031 0.000 1.268 224 I CA 0.198 61.541 61.300 0.071 0.000 1.467 224 I CB -0.074 37.974 38.000 0.079 0.000 1.087 224 I HN -0.033 nan 8.210 nan 0.000 0.467 225 N N 2.996 121.641 118.700 -0.092 0.000 2.609 225 N HA 0.107 4.943 4.740 0.161 0.000 0.234 225 N C 0.918 176.133 175.510 -0.492 0.000 1.001 225 N CA -0.460 52.479 53.050 -0.186 0.000 0.926 225 N CB 0.877 39.308 38.487 -0.093 0.000 1.130 225 N HN 0.381 nan 8.380 nan 0.000 0.510 226 K N 1.246 121.254 120.400 -0.653 0.000 2.442 226 K HA -0.061 4.356 4.320 0.161 0.000 0.198 226 K C -0.198 175.983 176.600 -0.697 0.000 1.044 226 K CA 0.901 56.459 56.287 -1.214 0.000 0.948 226 K CB 0.272 32.416 32.500 -0.593 0.000 0.762 226 K HN 0.219 nan 8.250 nan 0.000 0.472 227 D N 1.304 121.494 120.400 -0.349 0.000 2.371 227 D HA -0.040 4.696 4.640 0.161 0.000 0.221 227 D C 1.126 177.369 176.300 -0.095 0.000 0.986 227 D CA 0.664 54.570 54.000 -0.156 0.000 0.899 227 D CB 0.245 40.994 40.800 -0.084 0.000 0.902 227 D HN 0.185 nan 8.370 nan 0.000 0.530 228 K N -0.177 120.135 120.400 -0.145 0.000 2.379 228 K HA 0.065 4.481 4.320 0.161 0.000 0.194 228 K C 1.450 178.173 176.600 0.206 0.000 1.031 228 K CA -0.072 56.231 56.287 0.027 0.000 1.037 228 K CB -0.020 32.511 32.500 0.051 0.000 0.824 228 K HN 0.126 nan 8.250 nan 0.000 0.516 229 F N 1.629 121.597 119.950 0.030 0.000 2.171 229 F HA -0.087 4.536 4.527 0.160 0.000 0.300 229 F C 2.400 178.215 175.800 0.025 0.000 1.090 229 F CA 0.498 58.513 58.000 0.026 0.000 1.293 229 F CB -1.320 37.694 39.000 0.023 0.000 1.013 229 F HN -0.019 nan 8.300 nan 0.000 0.486 230 A N 0.234 123.181 122.820 0.213 0.000 1.877 230 A HA -0.180 4.236 4.320 0.161 0.000 0.216 230 A C 2.386 180.032 177.584 0.104 0.000 1.186 230 A CA 1.488 53.600 52.037 0.126 0.000 0.620 230 A CB -0.507 18.545 19.000 0.087 0.000 0.822 230 A HN 0.100 nan 8.150 nan 0.000 0.443 231 K N -0.118 120.344 120.400 0.104 0.000 2.097 231 K HA -0.051 4.366 4.320 0.161 0.000 0.206 231 K C 2.269 178.927 176.600 0.096 0.000 1.049 231 K CA 1.296 57.637 56.287 0.090 0.000 0.933 231 K CB -0.803 31.749 32.500 0.087 0.000 0.717 231 K HN 0.463 nan 8.250 nan 0.000 0.442 232 A N 2.105 124.996 122.820 0.119 0.000 1.902 232 A HA -0.182 4.235 4.320 0.161 0.000 0.217 232 A C 2.105 179.724 177.584 0.059 0.000 1.181 232 A CA 1.516 53.609 52.037 0.093 0.000 0.623 232 A CB -0.243 18.823 19.000 0.110 0.000 0.818 232 A HN 0.155 nan 8.150 nan 0.000 0.443 233 K N -0.429 120.005 120.400 0.057 0.000 2.057 233 K HA -0.175 4.242 4.320 0.161 0.000 0.207 233 K C 1.996 178.622 176.600 0.042 0.000 1.049 233 K CA 1.438 57.746 56.287 0.035 0.000 0.931 233 K CB -0.350 32.171 32.500 0.035 0.000 0.714 233 K HN 0.768 nan 8.250 nan 0.000 0.440 234 E N 1.014 121.246 120.200 0.053 0.000 2.118 234 E HA -0.156 4.290 4.350 0.161 0.000 0.195 234 E C 1.672 178.307 176.600 0.058 0.000 0.992 234 E CA 0.830 57.261 56.400 0.052 0.000 0.804 234 E CB 0.068 29.801 29.700 0.056 0.000 0.741 234 E HN 0.223 nan 8.360 nan 0.000 0.458 235 L N -1.198 120.065 121.223 0.066 0.000 2.591 235 L HA 0.223 4.659 4.340 0.161 0.000 0.228 235 L C 1.482 178.390 176.870 0.063 0.000 1.133 235 L CA 0.538 55.424 54.840 0.077 0.000 0.880 235 L CB 0.531 42.646 42.059 0.094 0.000 1.033 235 L HN 0.432 nan 8.230 nan 0.000 0.450 236 G N -0.638 108.189 108.800 0.045 0.000 2.551 236 G HA2 -0.143 3.913 3.960 0.161 0.000 0.186 236 G HA3 -0.143 3.913 3.960 0.161 0.000 0.186 236 G C 0.416 175.325 174.900 0.014 0.000 1.002 236 G CA -0.222 44.896 45.100 0.031 0.000 0.723 236 G HN 0.319 nan 8.290 nan 0.000 0.481 237 A N 1.165 123.990 122.820 0.008 0.000 2.546 237 A HA 0.534 4.951 4.320 0.161 0.000 0.243 237 A C 1.662 179.233 177.584 -0.021 0.000 1.063 237 A CA 1.763 53.791 52.037 -0.015 0.000 0.757 237 A CB 0.229 19.209 19.000 -0.033 0.000 0.991 237 A HN 1.343 nan 8.150 nan 0.000 0.503 238 T N -0.071 114.468 114.554 -0.025 0.000 3.044 238 T HA 0.226 4.673 4.350 0.161 0.000 0.255 238 T C 0.402 175.075 174.700 -0.044 0.000 1.073 238 T CA 0.950 63.036 62.100 -0.023 0.000 1.125 238 T CB -0.065 68.797 68.868 -0.009 0.000 0.908 238 T HN 0.726 nan 8.240 nan 0.000 0.480 239 E N -0.758 119.397 120.200 -0.076 0.000 2.366 239 E HA 0.577 5.023 4.350 0.161 0.000 0.278 239 E C -1.757 174.715 176.600 -0.214 0.000 0.923 239 E CA -0.981 55.350 56.400 -0.115 0.000 0.761 239 E CB 2.342 31.991 29.700 -0.084 0.000 1.231 239 E HN 0.144 nan 8.360 nan 0.000 0.443 240 C N 2.854 121.946 119.300 -0.346 0.000 2.431 240 C HA 0.658 5.214 4.460 0.161 0.000 0.321 240 C C -0.473 174.109 174.990 -0.679 0.000 1.202 240 C CA -0.674 57.906 59.018 -0.730 0.000 1.398 240 C CB -0.177 26.784 27.740 -1.299 0.000 2.047 240 C HN 0.634 nan 8.230 nan 0.000 0.465 241 I N 1.118 121.409 120.570 -0.465 0.000 2.608 241 I HA 0.633 4.900 4.170 0.161 0.000 0.295 241 I C -0.982 175.257 176.117 0.204 0.000 1.049 241 I CA -0.343 60.923 61.300 -0.056 0.000 1.063 241 I CB 1.864 39.901 38.000 0.062 0.000 1.248 241 I HN 0.476 nan 8.210 nan 0.000 0.424 242 N N 6.196 125.140 118.700 0.406 0.000 2.469 242 N HA 0.468 5.305 4.740 0.161 0.000 0.253 242 N C -2.142 173.588 175.510 0.367 0.000 0.970 242 N CA -2.543 50.750 53.050 0.405 0.000 0.940 242 N CB 1.876 40.572 38.487 0.348 0.000 1.128 242 N HN 0.364 nan 8.380 nan 0.000 0.503 243 P HA -0.141 nan 4.420 nan 0.000 0.218 243 P C 0.683 178.159 177.300 0.294 0.000 1.146 243 P CA 1.368 64.635 63.100 0.278 0.000 0.813 243 P CB 0.336 32.142 31.700 0.176 0.000 0.778 244 Q N -0.982 118.937 119.800 0.200 0.000 2.364 244 Q HA -0.138 4.299 4.340 0.161 0.000 0.207 244 Q C 1.015 177.071 176.000 0.093 0.000 0.970 244 Q CA 0.862 56.742 55.803 0.129 0.000 0.888 244 Q CB -0.407 28.382 28.738 0.085 0.000 0.951 244 Q HN 0.329 nan 8.270 nan 0.000 0.469 245 D N -0.870 119.577 120.400 0.079 0.000 2.355 245 D HA -0.021 4.715 4.640 0.161 0.000 0.218 245 D C -0.426 175.719 176.300 -0.259 0.000 1.004 245 D CA 0.675 54.594 54.000 -0.135 0.000 0.880 245 D CB 0.212 40.831 40.800 -0.301 0.000 0.911 245 D HN 0.173 nan 8.370 nan 0.000 0.528 246 Y N -0.051 120.272 120.300 0.038 0.000 2.457 246 Y HA 0.327 4.975 4.550 0.164 0.000 0.333 246 Y C 1.572 177.489 175.900 0.028 0.000 1.119 246 Y CA -0.779 57.340 58.100 0.031 0.000 1.143 246 Y CB 1.601 40.080 38.460 0.032 0.000 1.230 246 Y HN -0.423 nan 8.280 nan 0.000 0.469 247 K N 0.764 121.281 120.400 0.195 0.000 2.356 247 K HA 0.058 4.474 4.320 0.161 0.000 0.195 247 K C -0.123 176.539 176.600 0.103 0.000 1.037 247 K CA 0.371 56.726 56.287 0.114 0.000 1.014 247 K CB 0.339 32.885 32.500 0.076 0.000 0.815 247 K HN 0.577 nan 8.250 nan 0.000 0.507 248 K N 1.314 121.788 120.400 0.124 0.000 2.166 248 K HA 0.386 4.803 4.320 0.161 0.000 0.245 248 K C -2.837 173.788 176.600 0.040 0.000 0.967 248 K CA -2.215 54.111 56.287 0.065 0.000 0.863 248 K CB 0.615 33.142 32.500 0.044 0.000 1.107 248 K HN -0.326 nan 8.250 nan 0.000 0.436 249 P HA -0.043 nan 4.420 nan 0.000 0.266 249 P C 0.509 177.790 177.300 -0.032 0.000 1.195 249 P CA -0.289 62.816 63.100 0.008 0.000 0.768 249 P CB 0.331 32.032 31.700 0.001 0.000 0.838 250 I N 2.458 123.019 120.570 -0.015 0.000 2.335 250 I HA -0.282 3.985 4.170 0.161 0.000 0.251 250 I C 2.186 178.284 176.117 -0.032 0.000 1.129 250 I CA 1.643 62.904 61.300 -0.064 0.000 1.402 250 I CB -0.656 37.380 38.000 0.060 0.000 1.069 250 I HN 0.405 nan 8.210 nan 0.000 0.424 251 Q N -0.085 119.730 119.800 0.025 0.000 2.167 251 Q HA -0.211 4.226 4.340 0.161 0.000 0.202 251 Q C 1.592 177.572 176.000 -0.034 0.000 0.970 251 Q CA 1.414 57.228 55.803 0.019 0.000 0.855 251 Q CB -0.753 27.980 28.738 -0.007 0.000 0.911 251 Q HN 0.499 nan 8.270 nan 0.000 0.438 252 E N 1.040 121.210 120.200 -0.050 0.000 2.072 252 E HA -0.054 4.393 4.350 0.161 0.000 0.190 252 E C 2.441 178.996 176.600 -0.075 0.000 0.982 252 E CA 1.052 57.419 56.400 -0.055 0.000 0.803 252 E CB -0.326 29.349 29.700 -0.042 0.000 0.755 252 E HN 0.227 nan 8.360 nan 0.000 0.453 253 V N 1.836 121.671 119.914 -0.131 0.000 2.287 253 V HA -0.262 3.954 4.120 0.161 0.000 0.248 253 V C 2.596 178.604 176.094 -0.144 0.000 1.053 253 V CA 1.537 63.718 62.300 -0.199 0.000 1.027 253 V CB -0.617 30.896 31.823 -0.516 0.000 0.646 253 V HN 0.173 nan 8.190 nan 0.000 0.447 254 L N -0.640 120.506 121.223 -0.128 0.000 2.017 254 L HA -0.226 4.211 4.340 0.161 0.000 0.208 254 L C 2.600 179.447 176.870 -0.038 0.000 1.073 254 L CA 1.839 56.634 54.840 -0.075 0.000 0.745 254 L CB -0.571 41.468 42.059 -0.034 0.000 0.894 254 L HN 0.275 nan 8.230 nan 0.000 0.432 255 K N -0.032 120.347 120.400 -0.036 0.000 2.057 255 K HA -0.191 4.226 4.320 0.161 0.000 0.207 255 K C 1.945 178.534 176.600 -0.018 0.000 1.049 255 K CA 1.486 57.757 56.287 -0.027 0.000 0.931 255 K CB -0.110 32.361 32.500 -0.048 0.000 0.714 255 K HN 0.338 nan 8.250 nan 0.000 0.440 256 E N 0.164 120.348 120.200 -0.026 0.000 2.338 256 E HA -0.098 4.349 4.350 0.161 0.000 0.197 256 E C 1.633 178.230 176.600 -0.005 0.000 1.007 256 E CA 0.833 57.224 56.400 -0.014 0.000 0.849 256 E CB 0.048 29.740 29.700 -0.013 0.000 0.774 256 E HN 0.308 nan 8.360 nan 0.000 0.506 257 M N -0.279 119.314 119.600 -0.012 0.000 2.541 257 M HA -0.003 4.574 4.480 0.161 0.000 0.252 257 M C 1.069 177.369 176.300 0.001 0.000 1.125 257 M CA 0.832 56.128 55.300 -0.005 0.000 1.091 257 M CB 0.569 33.159 32.600 -0.017 0.000 1.420 257 M HN -0.004 nan 8.290 nan 0.000 0.486 258 T N -4.141 110.416 114.554 0.005 0.000 3.415 258 T HA 0.215 4.662 4.350 0.161 0.000 0.282 258 T C -0.020 174.698 174.700 0.030 0.000 1.007 258 T CA -0.505 61.605 62.100 0.015 0.000 0.958 258 T CB -0.082 68.797 68.868 0.019 0.000 1.171 258 T HN 0.244 nan 8.240 nan 0.000 0.500 259 D N 0.946 121.362 120.400 0.027 0.000 2.708 259 D HA -0.141 4.596 4.640 0.161 0.000 0.236 259 D C 1.301 177.660 176.300 0.097 0.000 1.146 259 D CA 2.086 56.111 54.000 0.042 0.000 0.662 259 D CB -1.470 39.345 40.800 0.025 0.000 1.059 259 D HN 1.237 nan 8.370 nan 0.000 0.428 260 G N -1.914 106.929 108.800 0.071 0.000 2.179 260 G HA2 0.297 4.354 3.960 0.161 0.000 0.220 260 G HA3 0.297 4.354 3.960 0.161 0.000 0.220 260 G C 0.913 175.839 174.900 0.042 0.000 0.990 260 G CA 0.534 45.668 45.100 0.057 0.000 0.646 260 G HN 1.733 nan 8.290 nan 0.000 0.517 261 G N -2.024 106.827 108.800 0.086 0.000 2.317 261 G HA2 0.534 4.591 3.960 0.161 0.000 0.445 261 G HA3 0.534 4.591 3.960 0.161 0.000 0.445 261 G C -0.145 174.793 174.900 0.064 0.000 1.486 261 G CA 0.212 45.343 45.100 0.052 0.000 0.991 261 G HN 1.853 nan 8.290 nan 0.000 0.660 262 V N -0.830 119.101 119.914 0.029 0.000 3.003 262 V HA 0.529 4.745 4.120 0.161 0.000 0.305 262 V C 1.038 177.094 176.094 -0.064 0.000 1.078 262 V CA 0.514 62.823 62.300 0.015 0.000 1.083 262 V CB 1.517 33.376 31.823 0.059 0.000 1.039 262 V HN 0.684 nan 8.190 nan 0.000 0.481 263 D N 1.054 121.379 120.400 -0.126 0.000 2.183 263 D HA 0.068 4.805 4.640 0.161 0.000 0.203 263 D C -0.015 175.805 176.300 -0.799 0.000 0.969 263 D CA 1.887 55.620 54.000 -0.446 0.000 0.842 263 D CB 0.057 40.597 40.800 -0.434 0.000 0.957 263 D HN 0.601 nan 8.370 nan 0.000 0.484 264 F N -0.082 119.859 119.950 -0.015 0.000 2.573 264 F HA 0.230 4.845 4.527 0.146 0.000 0.316 264 F C -0.118 175.601 175.800 -0.135 0.000 1.148 264 F CA -1.012 56.918 58.000 -0.117 0.000 0.940 264 F CB 1.993 40.967 39.000 -0.043 0.000 1.214 264 F HN -0.341 nan 8.300 nan 0.000 0.448 265 S N 1.800 117.416 115.700 -0.141 0.000 2.536 265 S HA 0.868 5.434 4.470 0.161 0.000 0.298 265 S C -1.322 173.094 174.600 -0.306 0.000 1.083 265 S CA -0.701 57.483 58.200 -0.026 0.000 0.995 265 S CB 1.673 64.920 63.200 0.079 0.000 1.058 265 S HN 0.343 nan 8.310 nan 0.000 0.488 266 F N 0.690 120.786 119.950 0.242 0.000 2.539 266 F HA 0.496 5.135 4.527 0.188 0.000 0.318 266 F C 0.227 176.164 175.800 0.228 0.000 1.135 266 F CA -0.639 57.479 58.000 0.197 0.000 0.915 266 F CB 1.903 40.995 39.000 0.154 0.000 1.176 266 F HN 0.604 nan 8.300 nan 0.000 0.440 267 E N 2.988 123.357 120.200 0.281 0.000 2.109 267 E HA 0.454 4.900 4.350 0.161 0.000 0.278 267 E C -1.041 175.693 176.600 0.224 0.000 0.954 267 E CA -0.222 56.294 56.400 0.194 0.000 0.779 267 E CB 1.705 31.434 29.700 0.049 0.000 1.093 267 E HN 0.509 nan 8.360 nan 0.000 0.401 268 V N 6.800 126.859 119.914 0.243 0.000 2.647 268 V HA 0.250 4.467 4.120 0.161 0.000 0.305 268 V C 0.685 176.886 176.094 0.178 0.000 1.162 268 V CA -0.087 62.330 62.300 0.195 0.000 1.248 268 V CB -0.355 31.576 31.823 0.179 0.000 1.508 268 V HN 0.640 nan 8.190 nan 0.000 0.647 269 I N 0.385 121.057 120.570 0.171 0.000 3.746 269 I HA 0.552 4.818 4.170 0.161 0.000 0.262 269 I C 1.596 177.813 176.117 0.168 0.000 1.153 269 I CA 0.689 62.090 61.300 0.167 0.000 1.395 269 I CB 0.749 38.851 38.000 0.169 0.000 1.589 269 I HN 0.464 nan 8.210 nan 0.000 0.441 270 G N 2.415 111.290 108.800 0.125 0.000 2.186 270 G HA2 -0.122 3.934 3.960 0.161 0.000 0.130 270 G HA3 -0.122 3.934 3.960 0.161 0.000 0.130 270 G C -0.182 174.740 174.900 0.037 0.000 1.031 270 G CA -0.624 44.526 45.100 0.084 0.000 0.697 270 G HN 0.225 nan 8.290 nan 0.000 0.494 271 R N -0.681 119.846 120.500 0.044 0.000 2.670 271 R HA 0.650 5.086 4.340 0.161 0.000 0.289 271 R C 1.512 177.821 176.300 0.016 0.000 0.965 271 R CA -0.988 55.129 56.100 0.028 0.000 0.899 271 R CB 1.311 31.639 30.300 0.046 0.000 1.173 271 R HN 0.065 nan 8.270 nan 0.000 0.456 272 L N 1.280 122.509 121.223 0.011 0.000 2.083 272 L HA -0.221 4.216 4.340 0.161 0.000 0.209 272 L C 1.761 178.633 176.870 0.004 0.000 1.083 272 L CA 1.436 56.285 54.840 0.015 0.000 0.752 272 L CB -0.471 41.596 42.059 0.014 0.000 0.899 272 L HN 0.751 nan 8.230 nan 0.000 0.433 273 D N -0.567 119.834 120.400 0.002 0.000 2.117 273 D HA -0.194 4.542 4.640 0.161 0.000 0.197 273 D C 1.930 178.203 176.300 -0.046 0.000 0.987 273 D CA 1.973 55.968 54.000 -0.008 0.000 0.829 273 D CB -0.857 39.952 40.800 0.014 0.000 0.961 273 D HN 0.369 nan 8.370 nan 0.000 0.460 274 T N -2.076 112.448 114.554 -0.050 0.000 2.985 274 T HA 0.037 4.483 4.350 0.161 0.000 0.266 274 T C 2.182 176.699 174.700 -0.305 0.000 1.076 274 T CA 0.612 62.608 62.100 -0.172 0.000 1.135 274 T CB -0.410 68.436 68.868 -0.037 0.000 0.890 274 T HN 0.074 nan 8.240 nan 0.000 0.480 275 M N -0.012 119.515 119.600 -0.122 0.000 2.175 275 M HA 0.101 4.677 4.480 0.161 0.000 0.264 275 M C 2.413 178.664 176.300 -0.081 0.000 1.063 275 M CA 1.497 56.768 55.300 -0.049 0.000 1.119 275 M CB -0.429 32.223 32.600 0.087 0.000 1.377 275 M HN 0.252 nan 8.290 nan 0.000 0.415 276 M N 0.680 120.224 119.600 -0.094 0.000 2.077 276 M HA -0.037 4.539 4.480 0.161 0.000 0.261 276 M C 2.222 178.395 176.300 -0.211 0.000 1.070 276 M CA 2.118 57.336 55.300 -0.137 0.000 1.125 276 M CB -0.595 31.955 32.600 -0.084 0.000 1.339 276 M HN 0.185 nan 8.290 nan 0.000 0.409 277 A N -1.209 121.477 122.820 -0.223 0.000 1.908 277 A HA -0.190 4.226 4.320 0.161 0.000 0.218 277 A C 2.364 179.751 177.584 -0.328 0.000 1.181 277 A CA 2.346 54.252 52.037 -0.219 0.000 0.627 277 A CB -1.468 17.442 19.000 -0.151 0.000 0.818 277 A HN 0.609 nan 8.150 nan 0.000 0.445 278 S N -0.872 114.447 115.700 -0.635 0.000 2.368 278 S HA -0.149 4.417 4.470 0.161 0.000 0.225 278 S C 1.940 176.393 174.600 -0.245 0.000 1.030 278 S CA 1.563 59.456 58.200 -0.511 0.000 0.999 278 S CB -0.457 62.431 63.200 -0.521 0.000 0.844 278 S HN 0.531 nan 8.310 nan 0.000 0.459 279 L N 1.616 122.646 121.223 -0.322 0.000 2.017 279 L HA 0.095 4.531 4.340 0.161 0.000 0.208 279 L C 2.080 178.747 176.870 -0.338 0.000 1.073 279 L CA 1.737 56.300 54.840 -0.462 0.000 0.745 279 L CB -0.644 40.899 42.059 -0.861 0.000 0.894 279 L HN 0.383 nan 8.230 nan 0.000 0.432 280 L N -0.501 120.559 121.223 -0.271 0.000 2.201 280 L HA -0.209 4.228 4.340 0.161 0.000 0.212 280 L C 2.693 179.485 176.870 -0.129 0.000 1.105 280 L CA 1.084 55.808 54.840 -0.194 0.000 0.775 280 L CB -0.815 41.152 42.059 -0.155 0.000 0.913 280 L HN 0.655 nan 8.230 nan 0.000 0.440 281 C N -1.540 117.713 119.300 -0.078 0.000 2.539 281 C HA 0.137 4.693 4.460 0.161 0.000 0.268 281 C C 1.730 176.706 174.990 -0.022 0.000 1.395 281 C CA -1.428 57.585 59.018 -0.009 0.000 1.757 281 C CB -1.917 25.894 27.740 0.118 0.000 1.851 281 C HN 0.618 nan 8.230 nan 0.000 0.545 282 C N 1.160 120.420 119.300 -0.066 0.000 2.466 282 C HA 0.418 4.974 4.460 0.161 0.000 0.379 282 C C 0.758 175.710 174.990 -0.064 0.000 1.251 282 C CA -0.777 58.202 59.018 -0.065 0.000 2.263 282 C CB -0.498 27.176 27.740 -0.110 0.000 2.511 282 C HN 0.686 nan 8.230 nan 0.000 0.573 283 H N 2.175 121.171 119.070 -0.123 0.000 3.064 283 H HA -0.016 4.633 4.556 0.155 0.000 0.329 283 H C 1.432 176.691 175.328 -0.116 0.000 1.020 283 H CA 1.796 57.778 56.048 -0.110 0.000 1.402 283 H CB 0.815 30.511 29.762 -0.110 0.000 1.379 283 H HN 0.982 nan 8.280 nan 0.000 0.594 284 E N 3.247 123.232 120.200 -0.359 0.000 2.265 284 E HA -0.115 4.331 4.350 0.161 0.000 0.196 284 E C 1.272 177.856 176.600 -0.026 0.000 0.996 284 E CA 1.071 57.356 56.400 -0.192 0.000 0.832 284 E CB 0.119 29.672 29.700 -0.244 0.000 0.756 284 E HN 0.551 nan 8.360 nan 0.000 0.491 285 A N 0.700 123.648 122.820 0.213 0.000 2.085 285 A HA 0.141 4.558 4.320 0.161 0.000 0.208 285 A C 2.016 179.646 177.584 0.076 0.000 1.191 285 A CA 0.478 52.612 52.037 0.161 0.000 0.799 285 A CB 0.178 19.296 19.000 0.197 0.000 0.877 285 A HN 0.600 nan 8.150 nan 0.000 0.473 286 C N -2.399 116.947 119.300 0.077 0.000 3.626 286 C HA 0.595 5.152 4.460 0.161 0.000 0.276 286 C C 1.100 175.996 174.990 -0.156 0.000 1.694 286 C CA -0.471 58.495 59.018 -0.086 0.000 1.785 286 C CB -0.796 26.838 27.740 -0.177 0.000 3.152 286 C HN 0.495 nan 8.230 nan 0.000 0.571 287 G N 0.997 109.737 108.800 -0.099 0.000 2.476 287 G HA2 0.548 4.604 3.960 0.161 0.000 0.269 287 G HA3 0.548 4.604 3.960 0.161 0.000 0.269 287 G C -0.710 174.073 174.900 -0.196 0.000 1.195 287 G CA 0.205 45.192 45.100 -0.188 0.000 0.843 287 G HN 0.369 nan 8.290 nan 0.000 0.545 288 T N -0.055 114.346 114.554 -0.255 0.000 2.881 288 T HA 0.558 5.004 4.350 0.161 0.000 0.290 288 T C -0.509 174.133 174.700 -0.096 0.000 1.000 288 T CA -0.369 61.662 62.100 -0.115 0.000 0.978 288 T CB 1.680 70.535 68.868 -0.022 0.000 0.997 288 T HN 0.551 nan 8.240 nan 0.000 0.443 289 S N 2.106 117.788 115.700 -0.030 0.000 2.532 289 S HA 0.728 5.295 4.470 0.161 0.000 0.299 289 S C -0.892 173.762 174.600 0.089 0.000 1.105 289 S CA -0.532 57.647 58.200 -0.035 0.000 1.018 289 S CB 0.799 63.959 63.200 -0.067 0.000 1.021 289 S HN 0.477 nan 8.310 nan 0.000 0.483 290 V N 6.206 126.079 119.914 -0.069 0.000 2.448 290 V HA 0.501 4.717 4.120 0.161 0.000 0.295 290 V C -0.218 175.937 176.094 0.102 0.000 1.025 290 V CA -0.690 61.619 62.300 0.015 0.000 0.859 290 V CB 1.515 33.319 31.823 -0.030 0.000 0.988 290 V HN 0.825 nan 8.190 nan 0.000 0.431 291 I N 4.781 125.396 120.570 0.075 0.000 2.342 291 I HA 0.264 4.531 4.170 0.161 0.000 0.291 291 I C 0.643 176.805 176.117 0.076 0.000 1.010 291 I CA 0.052 61.392 61.300 0.067 0.000 1.308 291 I CB 1.527 39.502 38.000 -0.042 0.000 1.400 291 I HN 0.410 nan 8.210 nan 0.000 0.488 292 V N 4.852 124.839 119.914 0.120 0.000 3.219 292 V HA 0.175 4.391 4.120 0.161 0.000 0.240 292 V C 1.247 177.403 176.094 0.103 0.000 1.222 292 V CA 0.215 62.590 62.300 0.125 0.000 1.181 292 V CB 0.215 32.142 31.823 0.172 0.000 0.941 292 V HN 0.850 nan 8.190 nan 0.000 0.471 293 G N 0.761 109.627 108.800 0.111 0.000 2.554 293 G HA2 0.350 4.406 3.960 0.161 0.000 0.238 293 G HA3 0.350 4.406 3.960 0.161 0.000 0.238 293 G C -0.464 174.482 174.900 0.076 0.000 1.259 293 G CA 0.052 45.219 45.100 0.113 0.000 0.843 293 G HN 0.106 nan 8.290 nan 0.000 0.582 294 V N 5.248 125.221 119.914 0.098 0.000 2.385 294 V HA 0.249 4.465 4.120 0.161 0.000 0.269 294 V C -1.321 174.724 176.094 -0.081 0.000 1.043 294 V CA -1.140 61.174 62.300 0.023 0.000 0.906 294 V CB 1.268 33.139 31.823 0.081 0.000 0.995 294 V HN 0.696 nan 8.190 nan 0.000 0.467 295 P HA 0.339 nan 4.420 nan 0.000 0.276 295 P C -2.812 174.407 177.300 -0.135 0.000 1.252 295 P CA -1.947 61.099 63.100 -0.090 0.000 0.802 295 P CB 0.218 31.886 31.700 -0.054 0.000 1.035 296 P HA 0.098 nan 4.420 nan 0.000 0.268 296 P C -0.251 177.008 177.300 -0.067 0.000 1.204 296 P CA 0.144 63.181 63.100 -0.105 0.000 0.768 296 P CB 0.001 31.661 31.700 -0.066 0.000 0.842 297 A N 3.295 126.081 122.820 -0.056 0.000 2.583 297 A HA 0.061 4.477 4.320 0.161 0.000 0.249 297 A C 1.171 178.740 177.584 -0.025 0.000 1.035 297 A CA 0.980 52.997 52.037 -0.033 0.000 0.777 297 A CB -1.171 17.817 19.000 -0.019 0.000 0.942 297 A HN 0.619 nan 8.150 nan 0.000 0.516 298 S N 0.184 115.870 115.700 -0.023 0.000 3.445 298 S HA -0.147 4.419 4.470 0.161 0.000 0.319 298 S C 0.229 174.819 174.600 -0.018 0.000 1.209 298 S CA 1.536 59.725 58.200 -0.019 0.000 0.934 298 S CB -1.280 61.913 63.200 -0.012 0.000 0.999 298 S HN 0.886 nan 8.310 nan 0.000 0.582 299 Q N 1.356 121.143 119.800 -0.022 0.000 2.243 299 Q HA 0.518 4.955 4.340 0.161 0.000 0.252 299 Q C -0.007 175.985 176.000 -0.014 0.000 0.909 299 Q CA -0.230 55.563 55.803 -0.016 0.000 0.922 299 Q CB 0.755 29.482 28.738 -0.018 0.000 1.215 299 Q HN 0.327 nan 8.270 nan 0.000 0.427 300 N N 1.334 120.031 118.700 -0.005 0.000 2.370 300 N HA 0.495 5.331 4.740 0.161 0.000 0.303 300 N C -0.592 174.929 175.510 0.018 0.000 1.103 300 N CA -0.537 52.514 53.050 0.002 0.000 0.848 300 N CB 1.331 39.819 38.487 0.002 0.000 1.235 300 N HN 0.340 nan 8.380 nan 0.000 0.496 301 L N 0.179 121.426 121.223 0.040 0.000 2.357 301 L HA 0.406 4.843 4.340 0.161 0.000 0.273 301 L C 0.563 177.471 176.870 0.064 0.000 1.080 301 L CA -0.517 54.364 54.840 0.070 0.000 0.803 301 L CB 1.327 43.477 42.059 0.153 0.000 1.174 301 L HN 0.428 nan 8.230 nan 0.000 0.443 302 S N 3.822 119.550 115.700 0.046 0.000 2.423 302 S HA 0.525 5.092 4.470 0.161 0.000 0.317 302 S C -0.541 174.076 174.600 0.029 0.000 1.065 302 S CA -0.688 57.531 58.200 0.032 0.000 1.111 302 S CB -0.003 63.205 63.200 0.013 0.000 0.968 302 S HN 0.307 nan 8.310 nan 0.000 0.474 303 I N 5.239 125.836 120.570 0.046 0.000 2.406 303 I HA 0.351 4.618 4.170 0.161 0.000 0.290 303 I C 0.185 176.306 176.117 0.007 0.000 0.999 303 I CA -0.804 60.513 61.300 0.029 0.000 1.124 303 I CB 1.521 39.589 38.000 0.113 0.000 1.289 303 I HN 0.622 nan 8.210 nan 0.000 0.441 304 N N 8.497 127.181 118.700 -0.028 0.000 2.408 304 N HA 0.212 5.049 4.740 0.161 0.000 0.257 304 N C -1.904 173.588 175.510 -0.030 0.000 1.064 304 N CA -1.412 51.621 53.050 -0.028 0.000 0.952 304 N CB 1.961 40.423 38.487 -0.042 0.000 1.093 304 N HN 0.237 nan 8.380 nan 0.000 0.490 305 P HA -0.106 nan 4.420 nan 0.000 0.220 305 P C 1.335 178.622 177.300 -0.022 0.000 1.144 305 P CA 0.807 63.906 63.100 -0.002 0.000 0.800 305 P CB 0.223 31.927 31.700 0.007 0.000 0.772 306 M N -1.173 118.408 119.600 -0.033 0.000 2.267 306 M HA -0.100 4.476 4.480 0.161 0.000 0.263 306 M C 1.643 177.906 176.300 -0.062 0.000 1.063 306 M CA 1.523 56.798 55.300 -0.042 0.000 1.090 306 M CB -1.178 31.396 32.600 -0.043 0.000 1.392 306 M HN -0.116 nan 8.290 nan 0.000 0.422 307 L N -1.453 119.720 121.223 -0.084 0.000 2.191 307 L HA -0.199 4.238 4.340 0.161 0.000 0.212 307 L C 1.892 178.692 176.870 -0.117 0.000 1.103 307 L CA 0.848 55.612 54.840 -0.127 0.000 0.769 307 L CB -0.578 41.368 42.059 -0.188 0.000 0.908 307 L HN 0.333 nan 8.230 nan 0.000 0.438 308 L N -1.692 119.487 121.223 -0.073 0.000 2.298 308 L HA -0.064 4.373 4.340 0.161 0.000 0.209 308 L C 2.286 179.140 176.870 -0.026 0.000 1.084 308 L CA -0.013 54.803 54.840 -0.040 0.000 0.816 308 L CB -0.230 41.837 42.059 0.014 0.000 0.967 308 L HN 0.152 nan 8.230 nan 0.000 0.460 309 L N 0.673 121.881 121.223 -0.025 0.000 2.187 309 L HA -0.182 4.254 4.340 0.161 0.000 0.213 309 L C 2.618 179.474 176.870 -0.022 0.000 1.100 309 L CA 2.253 57.082 54.840 -0.018 0.000 0.765 309 L CB -0.664 41.385 42.059 -0.018 0.000 0.904 309 L HN 0.406 nan 8.230 nan 0.000 0.437 310 T N -4.289 110.245 114.554 -0.034 0.000 3.035 310 T HA 0.204 4.650 4.350 0.161 0.000 0.268 310 T C 1.411 176.100 174.700 -0.020 0.000 1.109 310 T CA 0.689 62.770 62.100 -0.031 0.000 1.119 310 T CB -0.087 68.751 68.868 -0.050 0.000 0.900 310 T HN 0.502 nan 8.240 nan 0.000 0.503 311 G N 0.605 109.392 108.800 -0.022 0.000 2.559 311 G HA2 -0.065 3.992 3.960 0.161 0.000 0.202 311 G HA3 -0.065 3.992 3.960 0.161 0.000 0.202 311 G C 0.081 174.966 174.900 -0.024 0.000 0.992 311 G CA -0.795 44.296 45.100 -0.015 0.000 0.764 311 G HN 0.510 nan 8.290 nan 0.000 0.525 312 R N 0.521 120.998 120.500 -0.038 0.000 2.582 312 R HA 0.568 5.004 4.340 0.161 0.000 0.271 312 R C -0.540 175.752 176.300 -0.012 0.000 1.078 312 R CA 0.363 56.433 56.100 -0.051 0.000 1.127 312 R CB 0.682 30.921 30.300 -0.102 0.000 1.038 312 R HN 0.106 nan 8.270 nan 0.000 0.500 313 T N 1.640 116.194 114.554 0.000 0.000 2.809 313 T HA 0.226 4.672 4.350 0.161 0.000 0.284 313 T C -1.495 173.289 174.700 0.139 0.000 0.992 313 T CA -0.522 61.614 62.100 0.059 0.000 0.957 313 T CB 0.847 69.737 68.868 0.038 0.000 0.942 313 T HN 0.406 nan 8.240 nan 0.000 0.439 314 W N 6.102 127.372 121.300 -0.051 0.000 2.538 314 W HA 0.605 5.243 4.660 -0.036 0.000 0.322 314 W C -0.684 175.807 176.519 -0.047 0.000 1.028 314 W CA -1.614 55.697 57.345 -0.057 0.000 1.228 314 W CB 0.820 30.246 29.460 -0.057 0.000 1.356 314 W HN 0.661 nan 8.180 nan 0.000 0.452 315 K N 4.104 124.552 120.400 0.081 0.000 2.495 315 K HA 0.951 5.368 4.320 0.161 0.000 0.268 315 K C -0.625 175.904 176.600 -0.120 0.000 1.008 315 K CA -1.072 55.172 56.287 -0.070 0.000 0.882 315 K CB 1.948 34.444 32.500 -0.006 0.000 1.443 315 K HN 0.529 nan 8.250 nan 0.000 0.447 316 G N -0.596 108.124 108.800 -0.133 0.000 2.694 316 G HA2 0.817 4.873 3.960 0.161 0.000 0.290 316 G HA3 0.817 4.873 3.960 0.161 0.000 0.290 316 G C -1.715 173.146 174.900 -0.064 0.000 1.386 316 G CA -0.606 44.430 45.100 -0.107 0.000 0.872 316 G HN 0.831 nan 8.290 nan 0.000 0.475 317 A N -1.175 121.633 122.820 -0.022 0.000 2.583 317 A HA 0.781 5.198 4.320 0.161 0.000 0.292 317 A C -0.768 176.865 177.584 0.081 0.000 1.045 317 A CA 0.040 52.085 52.037 0.013 0.000 0.672 317 A CB 0.965 19.988 19.000 0.039 0.000 1.283 317 A HN 2.229 nan 8.150 nan 0.000 0.419 318 V N -1.685 118.316 119.914 0.144 0.000 2.732 318 V HA 0.779 4.996 4.120 0.161 0.000 0.310 318 V C 0.535 176.860 176.094 0.386 0.000 1.053 318 V CA -0.231 62.241 62.300 0.287 0.000 0.957 318 V CB 0.941 32.996 31.823 0.386 0.000 1.018 318 V HN 1.720 nan 8.190 nan 0.000 0.452 319 Y N 2.531 123.066 120.300 0.392 0.000 4.324 319 Y HA -0.193 4.451 4.550 0.157 0.000 0.224 319 Y C 1.641 177.711 175.900 0.283 0.000 1.113 319 Y CA 1.457 59.749 58.100 0.322 0.000 1.887 319 Y CB -1.262 37.240 38.460 0.070 0.000 1.602 319 Y HN 2.066 nan 8.280 nan 0.000 0.654 320 G N -0.848 108.164 108.800 0.354 0.000 2.203 320 G HA2 0.038 4.095 3.960 0.161 0.000 0.263 320 G HA3 0.038 4.095 3.960 0.161 0.000 0.263 320 G C 1.789 176.670 174.900 -0.031 0.000 1.012 320 G CA 1.217 46.424 45.100 0.178 0.000 0.749 320 G HN 2.018 nan 8.290 nan 0.000 0.512 321 G N -2.069 106.761 108.800 0.049 0.000 2.184 321 G HA2 -0.239 3.817 3.960 0.161 0.000 0.264 321 G HA3 -0.239 3.817 3.960 0.161 0.000 0.264 321 G C 0.400 175.243 174.900 -0.096 0.000 0.975 321 G CA 0.533 45.602 45.100 -0.051 0.000 0.642 321 G HN 1.205 nan 8.290 nan 0.000 0.536 322 F N 1.675 121.626 119.950 0.001 0.000 2.495 322 F HA 0.389 5.017 4.527 0.169 0.000 0.365 322 F C 1.336 177.043 175.800 -0.154 0.000 1.090 322 F CA -0.041 57.906 58.000 -0.087 0.000 1.235 322 F CB 0.766 39.670 39.000 -0.161 0.000 1.119 322 F HN -0.099 nan 8.300 nan 0.000 0.562 323 K N 2.500 122.952 120.400 0.087 0.000 2.402 323 K HA 0.033 4.449 4.320 0.161 0.000 0.285 323 K C 1.235 177.779 176.600 -0.093 0.000 1.054 323 K CA 0.185 56.468 56.287 -0.006 0.000 1.001 323 K CB 0.727 33.231 32.500 0.008 0.000 0.946 323 K HN 0.830 nan 8.250 nan 0.000 0.473 324 S N 3.614 119.184 115.700 -0.216 0.000 2.353 324 S HA -0.268 4.299 4.470 0.161 0.000 0.222 324 S C 1.901 176.359 174.600 -0.237 0.000 1.035 324 S CA 1.292 59.259 58.200 -0.388 0.000 1.025 324 S CB -0.102 62.863 63.200 -0.391 0.000 0.902 324 S HN 0.679 nan 8.310 nan 0.000 0.440 325 K N 1.766 122.088 120.400 -0.131 0.000 2.155 325 K HA -0.101 4.316 4.320 0.161 0.000 0.203 325 K C 2.428 178.986 176.600 -0.070 0.000 1.052 325 K CA 1.373 57.609 56.287 -0.085 0.000 0.948 325 K CB -0.147 32.321 32.500 -0.054 0.000 0.728 325 K HN 0.812 nan 8.250 nan 0.000 0.448 326 E N -1.321 118.845 120.200 -0.057 0.000 2.170 326 E HA -0.039 4.407 4.350 0.161 0.000 0.191 326 E C 1.902 178.481 176.600 -0.036 0.000 0.981 326 E CA 0.982 57.364 56.400 -0.031 0.000 0.830 326 E CB -0.141 29.555 29.700 -0.006 0.000 0.775 326 E HN 0.295 nan 8.360 nan 0.000 0.470 327 G N 1.097 109.861 108.800 -0.059 0.000 2.408 327 G HA2 -0.122 3.934 3.960 0.161 0.000 0.215 327 G HA3 -0.122 3.934 3.960 0.161 0.000 0.215 327 G C 1.495 176.247 174.900 -0.248 0.000 1.156 327 G CA 0.508 45.549 45.100 -0.098 0.000 0.793 327 G HN 0.128 nan 8.290 nan 0.000 0.535 328 I N 1.747 122.168 120.570 -0.249 0.000 2.226 328 I HA -0.023 4.244 4.170 0.161 0.000 0.245 328 I C -0.209 175.839 176.117 -0.116 0.000 1.100 328 I CA 0.936 62.108 61.300 -0.213 0.000 1.374 328 I CB -0.639 37.263 38.000 -0.164 0.000 1.057 328 I HN 0.098 nan 8.210 nan 0.000 0.413 329 P HA -0.153 nan 4.420 nan 0.000 0.218 329 P C 1.504 178.790 177.300 -0.024 0.000 1.149 329 P CA 1.478 64.552 63.100 -0.042 0.000 0.817 329 P CB -0.008 31.673 31.700 -0.032 0.000 0.785 330 K N -0.994 119.390 120.400 -0.027 0.000 2.097 330 K HA -0.080 4.337 4.320 0.161 0.000 0.205 330 K C 1.783 178.404 176.600 0.034 0.000 1.050 330 K CA 1.003 57.295 56.287 0.009 0.000 0.938 330 K CB -0.661 31.855 32.500 0.027 0.000 0.718 330 K HN 0.054 nan 8.250 nan 0.000 0.442 331 L N 0.716 121.937 121.223 -0.003 0.000 2.093 331 L HA -0.130 4.307 4.340 0.161 0.000 0.208 331 L C 2.220 179.189 176.870 0.165 0.000 1.085 331 L CA 1.342 56.247 54.840 0.108 0.000 0.755 331 L CB -0.772 41.285 42.059 -0.004 0.000 0.904 331 L HN -0.047 nan 8.230 nan 0.000 0.435 332 V N -0.250 119.695 119.914 0.052 0.000 2.358 332 V HA -0.253 3.964 4.120 0.161 0.000 0.246 332 V C 2.727 178.851 176.094 0.049 0.000 1.047 332 V CA 1.446 63.762 62.300 0.026 0.000 1.035 332 V CB -0.967 30.841 31.823 -0.025 0.000 0.658 332 V HN 0.475 nan 8.190 nan 0.000 0.452 333 A N -0.124 122.714 122.820 0.029 0.000 1.933 333 A HA -0.252 4.165 4.320 0.161 0.000 0.218 333 A C 1.977 179.554 177.584 -0.011 0.000 1.175 333 A CA 2.037 54.081 52.037 0.012 0.000 0.628 333 A CB -0.592 18.416 19.000 0.013 0.000 0.814 333 A HN 0.542 nan 8.150 nan 0.000 0.444 334 D N -1.092 119.318 120.400 0.017 0.000 2.117 334 D HA -0.128 4.608 4.640 0.161 0.000 0.197 334 D C 1.610 177.733 176.300 -0.296 0.000 0.987 334 D CA 1.251 55.237 54.000 -0.023 0.000 0.829 334 D CB -0.479 40.436 40.800 0.191 0.000 0.961 334 D HN 0.506 nan 8.370 nan 0.000 0.460 335 F N 1.114 120.689 119.950 -0.625 0.000 2.102 335 F HA -0.211 4.412 4.527 0.160 0.000 0.298 335 F C 2.156 177.668 175.800 -0.480 0.000 1.105 335 F CA 1.238 58.675 58.000 -0.938 0.000 1.239 335 F CB -0.086 38.466 39.000 -0.746 0.000 0.991 335 F HN -0.191 nan 8.300 nan 0.000 0.474 336 M N 0.439 119.946 119.600 -0.155 0.000 2.213 336 M HA -0.094 4.482 4.480 0.161 0.000 0.263 336 M C 2.300 178.457 176.300 -0.237 0.000 1.062 336 M CA 1.464 56.669 55.300 -0.160 0.000 1.105 336 M CB -1.957 30.633 32.600 -0.016 0.000 1.385 336 M HN 0.347 nan 8.290 nan 0.000 0.417 337 A N -0.465 122.224 122.820 -0.218 0.000 2.238 337 A HA 0.001 4.418 4.320 0.161 0.000 0.208 337 A C 1.042 178.489 177.584 -0.229 0.000 1.177 337 A CA 0.379 52.310 52.037 -0.176 0.000 0.804 337 A CB -0.285 18.650 19.000 -0.107 0.000 0.823 337 A HN 0.570 nan 8.150 nan 0.000 0.482 338 K N -1.576 118.596 120.400 -0.380 0.000 3.291 338 K HA -0.191 4.225 4.320 0.161 0.000 0.290 338 K C 0.597 177.027 176.600 -0.283 0.000 1.235 338 K CA 1.088 57.134 56.287 -0.402 0.000 0.848 338 K CB -1.531 30.801 32.500 -0.280 0.000 1.295 338 K HN 0.591 nan 8.250 nan 0.000 0.497 339 K N 0.117 120.359 120.400 -0.263 0.000 2.211 339 K HA -0.079 4.337 4.320 0.161 0.000 0.203 339 K C 0.762 177.397 176.600 0.058 0.000 1.050 339 K CA 1.612 57.864 56.287 -0.058 0.000 0.945 339 K CB -0.087 32.443 32.500 0.050 0.000 0.732 339 K HN 0.387 nan 8.250 nan 0.000 0.451 340 F N -3.020 116.867 119.950 -0.105 0.000 2.668 340 F HA 0.493 5.119 4.527 0.164 0.000 0.309 340 F C -0.739 174.967 175.800 -0.156 0.000 1.117 340 F CA -1.345 56.601 58.000 -0.089 0.000 0.951 340 F CB 1.388 40.345 39.000 -0.071 0.000 1.323 340 F HN -0.376 nan 8.300 nan 0.000 0.451 341 S N 0.973 116.750 115.700 0.128 0.000 2.607 341 S HA 0.711 5.278 4.470 0.161 0.000 0.303 341 S C -0.356 174.382 174.600 0.230 0.000 1.086 341 S CA -0.743 57.490 58.200 0.054 0.000 0.995 341 S CB 1.608 64.810 63.200 0.003 0.000 1.084 341 S HN 0.834 nan 8.310 nan 0.000 0.507 342 L N 1.933 123.305 121.223 0.248 0.000 2.858 342 L HA 0.292 4.729 4.340 0.161 0.000 0.251 342 L C 0.979 177.922 176.870 0.121 0.000 1.149 342 L CA -0.071 54.872 54.840 0.171 0.000 0.955 342 L CB 0.034 42.166 42.059 0.121 0.000 1.289 342 L HN 0.544 nan 8.230 nan 0.000 0.542 343 D N 1.607 122.072 120.400 0.108 0.000 2.133 343 D HA -0.210 4.527 4.640 0.161 0.000 0.195 343 D C 2.221 178.554 176.300 0.055 0.000 0.997 343 D CA 1.680 55.720 54.000 0.067 0.000 0.840 343 D CB 0.109 40.935 40.800 0.043 0.000 0.947 343 D HN 0.319 nan 8.370 nan 0.000 0.452 344 A N 0.450 123.310 122.820 0.067 0.000 2.024 344 A HA -0.122 4.295 4.320 0.161 0.000 0.220 344 A C 2.338 179.964 177.584 0.070 0.000 1.164 344 A CA 0.908 52.983 52.037 0.064 0.000 0.643 344 A CB -0.623 18.423 19.000 0.077 0.000 0.806 344 A HN 0.248 nan 8.150 nan 0.000 0.451 345 L N -0.820 120.455 121.223 0.086 0.000 2.270 345 L HA 0.139 4.576 4.340 0.161 0.000 0.210 345 L C 0.266 177.176 176.870 0.068 0.000 1.104 345 L CA 0.238 55.132 54.840 0.089 0.000 0.804 345 L CB -0.235 41.895 42.059 0.119 0.000 0.937 345 L HN 0.245 nan 8.230 nan 0.000 0.450 346 I N 0.778 121.380 120.570 0.053 0.000 2.269 346 I HA 0.013 4.280 4.170 0.161 0.000 0.293 346 I C 1.342 177.468 176.117 0.014 0.000 1.106 346 I CA -0.089 61.234 61.300 0.038 0.000 1.248 346 I CB 1.093 39.110 38.000 0.028 0.000 1.444 346 I HN 0.109 nan 8.210 nan 0.000 0.497 347 T N 0.562 115.135 114.554 0.032 0.000 3.051 347 T HA 0.135 4.581 4.350 0.161 0.000 0.255 347 T C 0.434 174.943 174.700 -0.319 0.000 1.085 347 T CA 0.504 62.562 62.100 -0.070 0.000 1.109 347 T CB -0.034 68.864 68.868 0.051 0.000 0.921 347 T HN 0.493 nan 8.240 nan 0.000 0.488 348 H N -0.643 118.412 119.070 -0.024 0.000 2.894 348 H HA 0.715 5.368 4.556 0.160 0.000 0.367 348 H C -1.504 173.800 175.328 -0.039 0.000 1.144 348 H CA -0.736 55.292 56.048 -0.034 0.000 1.180 348 H CB 2.252 31.985 29.762 -0.047 0.000 1.758 348 H HN 0.028 nan 8.280 nan 0.000 0.541 349 V N 4.207 124.161 119.914 0.067 0.000 2.588 349 V HA 0.524 4.740 4.120 0.161 0.000 0.304 349 V C -0.666 175.432 176.094 0.007 0.000 1.042 349 V CA -0.580 61.733 62.300 0.020 0.000 0.877 349 V CB 1.731 33.554 31.823 0.001 0.000 0.996 349 V HN 0.517 nan 8.190 nan 0.000 0.425 350 L N 5.019 126.227 121.223 -0.025 0.000 2.469 350 L HA 0.588 5.024 4.340 0.161 0.000 0.256 350 L C -2.787 174.035 176.870 -0.080 0.000 1.006 350 L CA -1.898 52.912 54.840 -0.050 0.000 0.832 350 L CB 3.313 45.330 42.059 -0.070 0.000 1.421 350 L HN 0.406 nan 8.230 nan 0.000 0.410 351 P HA 0.107 nan 4.420 nan 0.000 0.274 351 P C 0.308 177.517 177.300 -0.152 0.000 1.231 351 P CA -0.226 62.816 63.100 -0.097 0.000 0.790 351 P CB 0.528 32.186 31.700 -0.070 0.000 0.951 352 F N 2.063 121.777 119.950 -0.394 0.000 2.154 352 F HA -0.281 4.342 4.527 0.160 0.000 0.301 352 F C 1.650 177.258 175.800 -0.321 0.000 1.087 352 F CA 1.656 59.340 58.000 -0.526 0.000 1.274 352 F CB -0.015 38.452 39.000 -0.890 0.000 1.009 352 F HN 0.300 nan 8.300 nan 0.000 0.485 353 E N 0.524 120.487 120.200 -0.396 0.000 2.267 353 E HA -0.181 4.265 4.350 0.161 0.000 0.197 353 E C 1.157 177.549 176.600 -0.347 0.000 0.998 353 E CA 1.179 57.342 56.400 -0.396 0.000 0.830 353 E CB -0.222 29.374 29.700 -0.173 0.000 0.751 353 E HN 0.401 nan 8.360 nan 0.000 0.491 354 K N 0.258 120.487 120.400 -0.284 0.000 2.577 354 K HA 0.205 4.622 4.320 0.161 0.000 0.210 354 K C 1.298 177.760 176.600 -0.230 0.000 1.048 354 K CA -0.178 55.984 56.287 -0.207 0.000 1.188 354 K CB 0.083 32.502 32.500 -0.135 0.000 0.910 354 K HN 0.142 nan 8.250 nan 0.000 0.483 355 I N 0.989 121.336 120.570 -0.371 0.000 2.194 355 I HA -0.396 3.871 4.170 0.161 0.000 0.246 355 I C 1.471 177.521 176.117 -0.112 0.000 1.093 355 I CA 1.532 62.613 61.300 -0.365 0.000 1.355 355 I CB 0.116 37.681 38.000 -0.724 0.000 1.046 355 I HN 0.348 nan 8.210 nan 0.000 0.413 356 N N 0.889 119.536 118.700 -0.088 0.000 2.166 356 N HA -0.220 4.617 4.740 0.161 0.000 0.186 356 N C 1.680 177.215 175.510 0.041 0.000 1.019 356 N CA 1.630 54.704 53.050 0.040 0.000 0.856 356 N CB -0.300 38.196 38.487 0.014 0.000 0.993 356 N HN 0.559 nan 8.380 nan 0.000 0.426 357 E N 0.010 120.192 120.200 -0.030 0.000 2.110 357 E HA -0.082 4.364 4.350 0.161 0.000 0.193 357 E C 2.013 178.562 176.600 -0.085 0.000 0.988 357 E CA 0.915 57.285 56.400 -0.050 0.000 0.804 357 E CB -0.213 29.447 29.700 -0.066 0.000 0.745 357 E HN 0.386 nan 8.360 nan 0.000 0.458 358 G N 0.405 109.149 108.800 -0.093 0.000 2.422 358 G HA2 -0.234 3.823 3.960 0.161 0.000 0.218 358 G HA3 -0.234 3.823 3.960 0.161 0.000 0.218 358 G C 1.191 175.939 174.900 -0.252 0.000 1.146 358 G CA 0.362 45.355 45.100 -0.177 0.000 0.769 358 G HN 0.137 nan 8.290 nan 0.000 0.547 359 F N 1.344 121.155 119.950 -0.232 0.000 2.259 359 F HA 0.072 4.695 4.527 0.160 0.000 0.298 359 F C 2.335 177.790 175.800 -0.576 0.000 1.088 359 F CA 0.991 58.784 58.000 -0.346 0.000 1.358 359 F CB 0.049 38.944 39.000 -0.175 0.000 1.040 359 F HN 0.053 nan 8.300 nan 0.000 0.505 360 D N 0.265 120.577 120.400 -0.146 0.000 2.117 360 D HA -0.146 4.590 4.640 0.161 0.000 0.197 360 D C 2.462 178.681 176.300 -0.136 0.000 0.987 360 D CA 1.122 55.067 54.000 -0.091 0.000 0.829 360 D CB -0.499 40.293 40.800 -0.013 0.000 0.961 360 D HN 0.239 nan 8.370 nan 0.000 0.460 361 L N 0.181 121.282 121.223 -0.203 0.000 2.046 361 L HA -0.170 4.267 4.340 0.161 0.000 0.208 361 L C 2.448 179.191 176.870 -0.210 0.000 1.077 361 L CA 0.487 55.178 54.840 -0.249 0.000 0.747 361 L CB -0.359 41.446 42.059 -0.423 0.000 0.896 361 L HN 0.068 nan 8.230 nan 0.000 0.432 362 L N -0.498 120.563 121.223 -0.271 0.000 2.012 362 L HA -0.268 4.168 4.340 0.161 0.000 0.210 362 L C 2.454 179.301 176.870 -0.038 0.000 1.073 362 L CA 1.963 56.680 54.840 -0.205 0.000 0.748 362 L CB -0.615 41.246 42.059 -0.330 0.000 0.891 362 L HN 0.264 nan 8.230 nan 0.000 0.431 363 H N -1.505 117.560 119.070 -0.009 0.000 2.387 363 H HA -0.107 4.545 4.556 0.160 0.000 0.299 363 H C 2.321 177.651 175.328 0.004 0.000 1.090 363 H CA 1.102 57.161 56.048 0.019 0.000 1.332 363 H CB -0.089 29.699 29.762 0.044 0.000 1.386 363 H HN 0.565 nan 8.280 nan 0.000 0.516 364 S N -0.335 115.424 115.700 0.098 0.000 2.481 364 S HA 0.038 4.604 4.470 0.161 0.000 0.231 364 S C 1.986 176.599 174.600 0.023 0.000 0.996 364 S CA 0.600 58.827 58.200 0.045 0.000 0.942 364 S CB 0.050 63.255 63.200 0.008 0.000 0.768 364 S HN 0.697 nan 8.310 nan 0.000 0.520 365 G N 1.318 110.127 108.800 0.016 0.000 2.159 365 G HA2 -0.242 3.815 3.960 0.161 0.000 0.256 365 G HA3 -0.242 3.815 3.960 0.161 0.000 0.256 365 G C 0.874 175.776 174.900 0.004 0.000 0.977 365 G CA 0.438 45.544 45.100 0.010 0.000 0.652 365 G HN 0.455 nan 8.290 nan 0.000 0.531 366 K N 0.497 120.892 120.400 -0.009 0.000 2.305 366 K HA 0.141 4.557 4.320 0.161 0.000 0.199 366 K C 1.608 178.261 176.600 0.089 0.000 1.047 366 K CA 1.165 57.469 56.287 0.028 0.000 0.976 366 K CB 0.125 32.634 32.500 0.015 0.000 0.765 366 K HN 0.812 nan 8.250 nan 0.000 0.474 367 S N -0.571 115.122 115.700 -0.012 0.000 2.638 367 S HA 0.517 5.084 4.470 0.161 0.000 0.298 367 S C 1.088 175.716 174.600 0.047 0.000 1.111 367 S CA -0.902 57.327 58.200 0.048 0.000 1.027 367 S CB 1.623 64.728 63.200 -0.158 0.000 1.064 367 S HN -0.042 nan 8.310 nan 0.000 0.525 368 I N -0.051 120.570 120.570 0.084 0.000 4.518 368 I HA 0.313 4.580 4.170 0.161 0.000 0.231 368 I C 0.499 176.634 176.117 0.030 0.000 1.003 368 I CA -0.327 61.007 61.300 0.056 0.000 1.610 368 I CB 0.094 38.137 38.000 0.073 0.000 1.481 368 I HN 0.378 nan 8.210 nan 0.000 0.462 369 R N 1.447 121.975 120.500 0.046 0.000 2.387 369 R HA 0.438 4.874 4.340 0.161 0.000 0.314 369 R C -1.121 175.195 176.300 0.027 0.000 0.958 369 R CA -0.348 55.761 56.100 0.016 0.000 0.846 369 R CB 1.467 31.783 30.300 0.027 0.000 1.147 369 R HN 0.149 nan 8.270 nan 0.000 0.447 370 T N 2.384 116.920 114.554 -0.030 0.000 2.767 370 T HA 0.353 4.800 4.350 0.161 0.000 0.284 370 T C -0.050 174.631 174.700 -0.032 0.000 0.973 370 T CA -0.387 61.701 62.100 -0.020 0.000 0.996 370 T CB 1.486 70.288 68.868 -0.110 0.000 0.927 370 T HN 0.093 nan 8.240 nan 0.000 0.456 371 V N 5.492 125.403 119.914 -0.005 0.000 2.427 371 V HA 0.440 4.656 4.120 0.161 0.000 0.286 371 V C -0.052 176.029 176.094 -0.021 0.000 1.034 371 V CA -0.807 61.492 62.300 -0.002 0.000 0.893 371 V CB 1.314 33.142 31.823 0.008 0.000 0.982 371 V HN 0.711 nan 8.190 nan 0.000 0.452 372 L N 4.807 126.013 121.223 -0.028 0.000 2.307 372 L HA 0.616 5.053 4.340 0.161 0.000 0.282 372 L C 0.426 177.219 176.870 -0.129 0.000 1.051 372 L CA -0.338 54.442 54.840 -0.100 0.000 0.804 372 L CB 1.891 43.874 42.059 -0.128 0.000 1.197 372 L HN 0.751 nan 8.230 nan 0.000 0.431 373 T N -1.150 113.311 114.554 -0.155 0.000 2.824 373 T HA 0.619 5.066 4.350 0.161 0.000 0.280 373 T C -0.266 174.306 174.700 -0.213 0.000 0.995 373 T CA -0.584 61.459 62.100 -0.093 0.000 1.009 373 T CB 1.168 70.024 68.868 -0.020 0.000 0.955 373 T HN 0.103 nan 8.240 nan 0.000 0.452 374 F N 0.000 119.939 119.950 -0.018 0.000 2.286 374 F HA 0.000 4.623 4.527 0.160 0.000 0.279 374 F CA 0.000 57.976 58.000 -0.039 0.000 1.383 374 F CB 0.000 38.898 39.000 -0.170 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574