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 2cmu_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLKRXLAEFE KIQAILXAFP HEFSDWAYCI KEARESFLNI IQTIAKHAKV DATA SEQUENCE LVCVHTNDTI GYEXLKNLPG VEIAKVDTND TWARDFGAIS IENHGVLECL DATA SEQUENCE DFGFNGWGLK YPSNLDNQVN FKLKSLGFLK HPLKTXPYVL EGGSIESDGA DATA SEQUENCE GSILTNTQCL LEKNRNPHLN QNGIETXLKK ELGAKQVLWY SYGYLKGDDT DATA SEQUENCE DSHTDTLARF LDKDTIVYSA CEDKNDEHYT ALKKXQEELK TFKKLDKTPY DATA SEQUENCE KLIPLEIPKA IFDENQQRLP ATYVNFLLCN DALIVPTYND PKDALILETL DATA SEQUENCE KQHTPLEVIG VDCNTLIKQH GSLHCVTXQL YEGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.647 174.600 0.078 0.000 1.055 2 S CA 0.000 58.215 58.200 0.026 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 L N 3.906 125.167 121.223 0.063 0.000 3.425 3 L HA -0.096 4.244 4.340 -0.000 0.000 0.686 3 L C -0.480 176.423 176.870 0.055 0.000 1.147 3 L CA 1.539 56.417 54.840 0.062 0.000 1.187 3 L CB -0.980 41.130 42.059 0.085 0.000 1.670 3 L HN 0.738 nan 8.230 nan 0.000 0.874 4 K N 3.507 123.927 120.400 0.033 0.000 2.281 4 K HA 0.931 5.251 4.320 -0.000 0.000 0.242 4 K C -0.192 176.405 176.600 -0.005 0.000 0.971 4 K CA -0.768 55.530 56.287 0.018 0.000 0.834 4 K CB 2.577 35.093 32.500 0.027 0.000 1.181 4 K HN 0.636 nan 8.250 nan 0.000 0.435 8 A N 0.806 123.419 122.820 -0.345 0.000 2.332 8 A HA 0.463 4.783 4.320 -0.000 0.000 0.258 8 A C 0.995 178.397 177.584 -0.304 0.000 1.087 8 A CA 0.202 51.924 52.037 -0.526 0.000 0.802 8 A CB 0.494 18.687 19.000 -1.346 0.000 1.042 8 A HN 0.938 nan 8.150 nan 0.000 0.489 9 E N 0.075 120.129 120.200 -0.243 0.000 2.274 9 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 9 E C 0.683 177.334 176.600 0.085 0.000 0.996 9 E CA 1.203 57.624 56.400 0.034 0.000 0.840 9 E CB -0.201 29.586 29.700 0.145 0.000 0.772 9 E HN 0.771 nan 8.360 nan 0.000 0.491 10 F N 0.272 120.326 119.950 0.174 0.000 2.731 10 F HA 0.380 4.907 4.527 -0.000 0.000 0.304 10 F C 0.328 176.199 175.800 0.118 0.000 1.133 10 F CA -0.491 57.588 58.000 0.131 0.000 1.380 10 F CB -0.387 38.676 39.000 0.104 0.000 1.079 10 F HN -0.222 nan 8.300 nan 0.000 0.550 11 E N 0.598 120.905 120.200 0.180 0.000 2.330 11 E HA 0.158 4.508 4.350 -0.000 0.000 0.256 11 E C -0.098 176.643 176.600 0.235 0.000 1.146 11 E CA -1.185 55.340 56.400 0.208 0.000 0.945 11 E CB 0.492 30.252 29.700 0.099 0.000 1.182 11 E HN -0.157 nan 8.360 nan 0.000 0.480 12 K N 2.003 122.527 120.400 0.207 0.000 2.395 12 K HA 0.080 4.400 4.320 -0.000 0.000 0.283 12 K C -0.679 176.050 176.600 0.215 0.000 1.068 12 K CA 0.380 56.775 56.287 0.179 0.000 1.039 12 K CB -0.591 31.994 32.500 0.142 0.000 0.924 12 K HN 0.376 nan 8.250 nan 0.000 0.468 13 I N 3.901 124.529 120.570 0.097 0.000 2.353 13 I HA 0.058 4.227 4.170 -0.000 0.000 0.293 13 I C 1.673 177.780 176.117 -0.016 0.000 0.992 13 I CA -0.226 61.041 61.300 -0.056 0.000 1.268 13 I CB 1.745 39.682 38.000 -0.104 0.000 1.387 13 I HN 0.634 nan 8.210 nan 0.000 0.478 14 Q N 5.449 125.224 119.800 -0.041 0.000 2.089 14 Q HA 0.204 4.544 4.340 -0.000 0.000 0.195 14 Q C 0.222 176.223 176.000 0.001 0.000 0.963 14 Q CA 0.786 56.599 55.803 0.016 0.000 0.834 14 Q CB 0.525 29.299 28.738 0.059 0.000 0.906 14 Q HN 0.824 nan 8.270 nan 0.000 0.452 15 A N 0.153 122.952 122.820 -0.035 0.000 2.606 15 A HA 0.557 4.877 4.320 -0.000 0.000 0.293 15 A C -1.483 176.072 177.584 -0.048 0.000 1.082 15 A CA -0.756 51.271 52.037 -0.017 0.000 0.685 15 A CB 1.364 20.374 19.000 0.016 0.000 1.284 15 A HN 0.246 nan 8.150 nan 0.000 0.408 16 I N 2.241 122.798 120.570 -0.022 0.000 2.355 16 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 16 I C 0.258 176.369 176.117 -0.011 0.000 0.999 16 I CA -0.149 61.136 61.300 -0.025 0.000 1.163 16 I CB 0.890 38.890 38.000 -0.000 0.000 1.316 16 I HN 0.687 nan 8.210 nan 0.000 0.454 20 F N 4.818 124.701 119.950 -0.112 0.000 2.518 20 F HA 0.507 5.034 4.527 -0.000 0.000 0.359 20 F C -1.635 173.919 175.800 -0.410 0.000 1.118 20 F CA -1.156 56.661 58.000 -0.305 0.000 1.287 20 F CB 0.919 39.841 39.000 -0.129 0.000 1.132 20 F HN 0.405 nan 8.300 nan 0.000 0.587 21 P HA 0.137 nan 4.420 nan 0.000 0.280 21 P C -1.321 175.636 177.300 -0.573 0.000 1.244 21 P CA 0.124 62.566 63.100 -1.096 0.000 0.784 21 P CB 0.857 31.503 31.700 -1.757 0.000 0.913 22 H N 0.578 119.538 119.070 -0.183 0.000 2.908 22 H HA 0.261 4.816 4.556 -0.000 0.000 0.350 22 H C 0.596 175.811 175.328 -0.190 0.000 1.217 22 H CA -0.789 55.180 56.048 -0.131 0.000 1.168 22 H CB 1.264 31.031 29.762 0.009 0.000 1.891 22 H HN 0.431 nan 8.280 nan 0.000 0.566 23 E N 0.635 120.671 120.200 -0.273 0.000 2.418 23 E HA -0.045 4.305 4.350 -0.000 0.000 0.197 23 E C -0.305 176.065 176.600 -0.383 0.000 1.026 23 E CA 0.525 56.685 56.400 -0.400 0.000 0.862 23 E CB -0.295 29.064 29.700 -0.568 0.000 0.799 23 E HN 0.416 nan 8.360 nan 0.000 0.518 24 F N 2.055 122.139 119.950 0.225 0.000 2.974 24 F HA 0.259 4.786 4.527 -0.000 0.000 0.292 24 F C 0.501 176.464 175.800 0.273 0.000 1.209 24 F CA -0.440 57.679 58.000 0.198 0.000 1.366 24 F CB 0.121 39.115 39.000 -0.009 0.000 1.033 24 F HN 0.059 nan 8.300 nan 0.000 0.516 25 S N -2.728 113.111 115.700 0.232 0.000 2.815 25 S HA 0.204 4.674 4.470 -0.000 0.000 0.296 25 S C 0.240 174.892 174.600 0.087 0.000 1.224 25 S CA -0.849 57.436 58.200 0.142 0.000 0.938 25 S CB 1.043 64.247 63.200 0.007 0.000 1.285 25 S HN 0.011 nan 8.310 nan 0.000 0.549 26 D N -0.211 120.175 120.400 -0.023 0.000 2.312 26 D HA 0.033 4.673 4.640 -0.000 0.000 0.211 26 D C 0.699 176.932 176.300 -0.111 0.000 0.964 26 D CA 0.746 54.686 54.000 -0.101 0.000 0.877 26 D CB -0.112 40.529 40.800 -0.265 0.000 0.924 26 D HN 0.572 nan 8.370 nan 0.000 0.515 27 W N 1.455 122.724 121.300 -0.053 0.000 2.825 27 W HA 0.069 4.729 4.660 -0.000 0.000 0.243 27 W C 2.361 178.867 176.519 -0.022 0.000 1.293 27 W CA 0.076 57.372 57.345 -0.082 0.000 1.403 27 W CB 0.078 29.395 29.460 -0.237 0.000 1.134 27 W HN -0.066 nan 8.180 nan 0.000 0.666 28 A N -0.420 122.531 122.820 0.219 0.000 1.978 28 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 28 A C 1.437 179.090 177.584 0.115 0.000 1.170 28 A CA 1.375 53.479 52.037 0.111 0.000 0.636 28 A CB -1.031 17.998 19.000 0.048 0.000 0.810 28 A HN 0.401 nan 8.150 nan 0.000 0.448 29 Y N -0.434 119.890 120.300 0.040 0.000 2.224 29 Y HA -0.168 4.382 4.550 -0.000 0.000 0.289 29 Y C 2.065 178.002 175.900 0.061 0.000 1.146 29 Y CA 1.200 59.323 58.100 0.039 0.000 1.182 29 Y CB -0.385 38.091 38.460 0.027 0.000 0.983 29 Y HN 0.599 nan 8.280 nan 0.000 0.524 30 C N -2.390 117.071 119.300 0.268 0.000 3.025 30 C HA 0.417 4.877 4.460 -0.000 0.000 0.240 30 C C 1.759 176.838 174.990 0.149 0.000 2.061 30 C CA -1.455 57.679 59.018 0.195 0.000 1.571 30 C CB -1.820 26.057 27.740 0.229 0.000 3.075 30 C HN 0.358 nan 8.230 nan 0.000 0.479 31 I N 2.446 123.074 120.570 0.097 0.000 2.248 31 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 31 I C 2.379 178.461 176.117 -0.059 0.000 1.107 31 I CA 1.801 63.099 61.300 -0.004 0.000 1.373 31 I CB -0.057 37.922 38.000 -0.035 0.000 1.055 31 I HN 0.448 nan 8.210 nan 0.000 0.418 32 K N -0.101 120.290 120.400 -0.016 0.000 2.026 32 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 32 K C 2.156 178.743 176.600 -0.021 0.000 1.048 32 K CA 1.794 58.072 56.287 -0.013 0.000 0.929 32 K CB -0.338 32.165 32.500 0.005 0.000 0.713 32 K HN 0.473 nan 8.250 nan 0.000 0.439 33 E N 0.830 121.028 120.200 -0.004 0.000 2.110 33 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 33 E C 1.959 178.516 176.600 -0.073 0.000 0.988 33 E CA 0.976 57.373 56.400 -0.005 0.000 0.804 33 E CB -0.024 29.703 29.700 0.044 0.000 0.745 33 E HN 0.304 nan 8.360 nan 0.000 0.458 34 A N 1.406 124.131 122.820 -0.158 0.000 1.883 34 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 34 A C 2.193 179.571 177.584 -0.343 0.000 1.186 34 A CA 1.661 53.436 52.037 -0.437 0.000 0.624 34 A CB -0.512 18.010 19.000 -0.798 0.000 0.822 34 A HN 0.197 nan 8.150 nan 0.000 0.444 35 R N -0.500 119.819 120.500 -0.301 0.000 2.080 35 R HA -0.122 4.218 4.340 -0.000 0.000 0.236 35 R C 2.237 178.561 176.300 0.040 0.000 1.137 35 R CA 1.480 57.473 56.100 -0.178 0.000 0.943 35 R CB -0.330 29.974 30.300 0.007 0.000 0.846 35 R HN 0.511 nan 8.270 nan 0.000 0.431 36 E N 0.354 120.562 120.200 0.014 0.000 2.033 36 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 36 E C 2.032 178.642 176.600 0.017 0.000 1.011 36 E CA 1.486 57.904 56.400 0.030 0.000 0.815 36 E CB -0.614 29.091 29.700 0.008 0.000 0.755 36 E HN 0.163 nan 8.360 nan 0.000 0.451 37 S N -0.225 115.456 115.700 -0.032 0.000 2.359 37 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 37 S C 1.935 176.459 174.600 -0.127 0.000 1.035 37 S CA 1.081 59.226 58.200 -0.093 0.000 1.018 37 S CB -0.350 62.760 63.200 -0.149 0.000 0.876 37 S HN 0.159 nan 8.310 nan 0.000 0.448 38 F N 1.263 121.098 119.950 -0.191 0.000 2.171 38 F HA -0.016 4.511 4.527 -0.000 0.000 0.300 38 F C 2.240 178.065 175.800 0.041 0.000 1.090 38 F CA 0.823 58.744 58.000 -0.132 0.000 1.293 38 F CB -0.327 38.480 39.000 -0.321 0.000 1.013 38 F HN 0.233 nan 8.300 nan 0.000 0.486 39 L N 0.335 121.719 121.223 0.269 0.000 2.046 39 L HA -0.269 4.070 4.340 -0.000 0.000 0.208 39 L C 2.110 179.026 176.870 0.077 0.000 1.077 39 L CA 1.915 56.872 54.840 0.194 0.000 0.747 39 L CB -1.364 40.787 42.059 0.153 0.000 0.896 39 L HN 0.225 nan 8.230 nan 0.000 0.432 40 N N 0.178 118.896 118.700 0.031 0.000 2.084 40 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 40 N C 1.864 177.362 175.510 -0.020 0.000 1.030 40 N CA 1.478 54.525 53.050 -0.006 0.000 0.849 40 N CB -0.156 38.315 38.487 -0.028 0.000 1.012 40 N HN 0.335 nan 8.380 nan 0.000 0.423 41 I N 0.217 120.754 120.570 -0.056 0.000 2.179 41 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 41 I C 2.006 178.118 176.117 -0.008 0.000 1.088 41 I CA 0.941 62.199 61.300 -0.069 0.000 1.357 41 I CB -0.281 37.608 38.000 -0.186 0.000 1.051 41 I HN 0.216 nan 8.210 nan 0.000 0.409 42 I N 0.359 120.949 120.570 0.032 0.000 2.163 42 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 42 I C 2.578 178.707 176.117 0.019 0.000 1.085 42 I CA 1.599 62.931 61.300 0.053 0.000 1.347 42 I CB -0.423 37.635 38.000 0.096 0.000 1.044 42 I HN 0.315 nan 8.210 nan 0.000 0.408 43 Q N -0.112 119.693 119.800 0.008 0.000 2.170 43 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 43 Q C 2.161 178.146 176.000 -0.025 0.000 0.976 43 Q CA 1.965 57.759 55.803 -0.014 0.000 0.858 43 Q CB -0.190 28.540 28.738 -0.014 0.000 0.907 43 Q HN 0.512 nan 8.270 nan 0.000 0.433 44 T N 0.823 115.374 114.554 -0.006 0.000 2.812 44 T HA -0.038 4.312 4.350 -0.000 0.000 0.264 44 T C 1.813 176.537 174.700 0.040 0.000 1.042 44 T CA 0.811 62.918 62.100 0.011 0.000 1.140 44 T CB -0.048 68.843 68.868 0.038 0.000 0.870 44 T HN 0.205 nan 8.240 nan 0.000 0.445 45 I N 1.381 121.984 120.570 0.054 0.000 2.439 45 I HA -0.048 4.122 4.170 -0.000 0.000 0.251 45 I C 2.863 179.001 176.117 0.035 0.000 1.139 45 I CA 0.671 62.026 61.300 0.091 0.000 1.438 45 I CB -0.417 37.625 38.000 0.070 0.000 1.085 45 I HN 0.165 nan 8.210 nan 0.000 0.427 46 A N 0.780 123.592 122.820 -0.013 0.000 2.076 46 A HA -0.189 4.130 4.320 -0.000 0.000 0.220 46 A C 2.147 179.673 177.584 -0.097 0.000 1.160 46 A CA 1.388 53.402 52.037 -0.038 0.000 0.653 46 A CB -0.425 18.553 19.000 -0.037 0.000 0.801 46 A HN 0.343 nan 8.150 nan 0.000 0.455 47 K N -1.190 119.081 120.400 -0.215 0.000 2.525 47 K HA 0.002 4.322 4.320 -0.000 0.000 0.192 47 K C 0.501 176.760 176.600 -0.569 0.000 1.029 47 K CA 0.683 56.728 56.287 -0.403 0.000 1.029 47 K CB 0.021 32.201 32.500 -0.534 0.000 0.814 47 K HN 0.647 nan 8.250 nan 0.000 0.503 48 H N -1.946 117.133 119.070 0.015 0.000 3.622 48 H HA 0.347 4.902 4.556 -0.000 0.000 0.259 48 H C -0.143 175.197 175.328 0.021 0.000 1.145 48 H CA 0.127 56.188 56.048 0.021 0.000 1.178 48 H CB 1.379 31.157 29.762 0.027 0.000 1.542 48 H HN 0.064 nan 8.280 nan 0.000 0.586 49 A N 1.065 123.943 122.820 0.096 0.000 2.594 49 A HA 0.394 4.713 4.320 -0.000 0.000 0.296 49 A C -0.870 176.732 177.584 0.030 0.000 1.056 49 A CA -0.836 51.237 52.037 0.060 0.000 0.693 49 A CB 1.754 20.791 19.000 0.061 0.000 1.278 49 A HN 0.035 nan 8.150 nan 0.000 0.408 50 K N 0.325 120.738 120.400 0.022 0.000 2.380 50 K HA 0.436 4.756 4.320 -0.000 0.000 0.267 50 K C -0.617 175.992 176.600 0.015 0.000 0.990 50 K CA 0.016 56.313 56.287 0.016 0.000 0.946 50 K CB 0.784 33.298 32.500 0.024 0.000 0.937 50 K HN 0.394 nan 8.250 nan 0.000 0.491 51 V N 3.339 123.259 119.914 0.010 0.000 2.540 51 V HA 0.254 4.374 4.120 -0.000 0.000 0.302 51 V C -1.026 175.069 176.094 0.001 0.000 1.035 51 V CA -0.974 61.332 62.300 0.009 0.000 0.873 51 V CB 1.566 33.396 31.823 0.012 0.000 0.992 51 V HN 0.471 nan 8.190 nan 0.000 0.428 52 L N 6.843 128.064 121.223 -0.004 0.000 2.294 52 L HA 0.691 5.031 4.340 -0.000 0.000 0.283 52 L C -0.580 176.263 176.870 -0.044 0.000 1.015 52 L CA -0.019 54.798 54.840 -0.038 0.000 0.831 52 L CB 1.479 43.520 42.059 -0.030 0.000 1.217 52 L HN 0.448 nan 8.230 nan 0.000 0.420 53 V N 4.093 123.970 119.914 -0.062 0.000 2.435 53 V HA 0.384 4.503 4.120 -0.000 0.000 0.290 53 V C -0.034 176.033 176.094 -0.044 0.000 1.030 53 V CA -0.682 61.609 62.300 -0.015 0.000 0.881 53 V CB 1.425 33.249 31.823 0.002 0.000 0.983 53 V HN 0.812 nan 8.190 nan 0.000 0.445 54 C N 5.124 124.436 119.300 0.021 0.000 2.394 54 C HA 0.567 5.027 4.460 -0.000 0.000 0.362 54 C C 0.401 175.451 174.990 0.100 0.000 1.268 54 C CA -0.482 58.548 59.018 0.020 0.000 1.828 54 C CB 0.045 27.829 27.740 0.072 0.000 2.442 54 C HN 0.665 nan 8.230 nan 0.000 0.549 55 V N 4.719 124.684 119.914 0.084 0.000 2.448 55 V HA 0.272 4.391 4.120 -0.000 0.000 0.295 55 V C 0.370 176.552 176.094 0.146 0.000 1.025 55 V CA -0.520 61.882 62.300 0.169 0.000 0.859 55 V CB 1.012 32.935 31.823 0.166 0.000 0.988 55 V HN 0.825 nan 8.190 nan 0.000 0.431 56 H N 3.415 122.533 119.070 0.079 0.000 3.064 56 H HA -0.041 4.515 4.556 -0.000 0.000 0.329 56 H C 1.563 176.876 175.328 -0.025 0.000 1.020 56 H CA 1.133 57.144 56.048 -0.062 0.000 1.402 56 H CB 1.532 31.128 29.762 -0.275 0.000 1.379 56 H HN 0.961 nan 8.280 nan 0.000 0.594 57 T N 1.265 115.780 114.554 -0.066 0.000 2.822 57 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 57 T C 0.938 175.700 174.700 0.104 0.000 1.064 57 T CA 1.433 63.529 62.100 -0.007 0.000 1.131 57 T CB 0.120 68.924 68.868 -0.107 0.000 0.858 57 T HN 0.506 nan 8.240 nan 0.000 0.483 58 N N 1.569 120.455 118.700 0.310 0.000 2.321 58 N HA 0.192 4.931 4.740 -0.000 0.000 0.242 58 N C -0.866 174.826 175.510 0.304 0.000 1.141 58 N CA -0.074 53.092 53.050 0.193 0.000 0.864 58 N CB 0.588 39.086 38.487 0.017 0.000 1.100 58 N HN 0.467 nan 8.380 nan 0.000 0.510 59 D N -0.097 120.468 120.400 0.275 0.000 2.485 59 D HA 0.224 4.864 4.640 -0.000 0.000 0.256 59 D C 0.774 177.184 176.300 0.185 0.000 1.141 59 D CA -0.213 53.932 54.000 0.242 0.000 0.942 59 D CB 0.581 41.558 40.800 0.295 0.000 1.003 59 D HN -0.093 nan 8.370 nan 0.000 0.507 60 T N 2.377 117.013 114.554 0.136 0.000 2.770 60 T HA -0.055 4.294 4.350 -0.000 0.000 0.263 60 T C 2.103 176.882 174.700 0.132 0.000 1.039 60 T CA 0.646 62.816 62.100 0.115 0.000 1.142 60 T CB -0.037 68.875 68.868 0.073 0.000 0.868 60 T HN 0.414 nan 8.240 nan 0.000 0.435 61 I N 1.370 122.002 120.570 0.102 0.000 2.194 61 I HA -0.181 3.989 4.170 -0.000 0.000 0.246 61 I C 2.854 179.025 176.117 0.091 0.000 1.093 61 I CA 1.491 62.843 61.300 0.086 0.000 1.355 61 I CB -0.755 37.287 38.000 0.071 0.000 1.046 61 I HN 0.333 nan 8.210 nan 0.000 0.413 62 G N -0.434 108.449 108.800 0.138 0.000 2.402 62 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 62 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 62 G C 1.626 176.428 174.900 -0.163 0.000 1.162 62 G CA 0.493 45.621 45.100 0.046 0.000 0.777 62 G HN 0.362 nan 8.290 nan 0.000 0.539 63 Y N 1.380 121.619 120.300 -0.102 0.000 2.181 63 Y HA 0.006 4.556 4.550 -0.000 0.000 0.288 63 Y C 1.734 177.568 175.900 -0.110 0.000 1.146 63 Y CA 1.010 59.047 58.100 -0.107 0.000 1.164 63 Y CB 0.053 38.492 38.460 -0.035 0.000 0.982 63 Y HN 0.080 nan 8.280 nan 0.000 0.515 67 K N 1.608 121.737 120.400 -0.452 0.000 2.107 67 K HA -0.147 4.173 4.320 -0.000 0.000 0.211 67 K C 0.794 177.250 176.600 -0.240 0.000 1.049 67 K CA 2.178 58.188 56.287 -0.461 0.000 0.927 67 K CB 0.076 32.336 32.500 -0.400 0.000 0.714 67 K HN 0.355 nan 8.250 nan 0.000 0.452 68 N N 0.441 119.038 118.700 -0.171 0.000 2.282 68 N HA 0.063 4.803 4.740 -0.000 0.000 0.240 68 N C -1.046 174.408 175.510 -0.092 0.000 1.182 68 N CA -0.156 52.829 53.050 -0.107 0.000 0.874 68 N CB 0.624 39.065 38.487 -0.076 0.000 1.126 68 N HN 0.016 nan 8.380 nan 0.000 0.516 69 L N 2.500 123.656 121.223 -0.111 0.000 2.361 69 L HA 0.295 4.635 4.340 -0.000 0.000 0.278 69 L C -1.962 174.868 176.870 -0.066 0.000 1.113 69 L CA -1.492 53.296 54.840 -0.086 0.000 0.849 69 L CB 0.012 42.011 42.059 -0.099 0.000 1.155 69 L HN -0.116 nan 8.230 nan 0.000 0.452 70 P HA 0.140 nan 4.420 nan 0.000 0.262 70 P C 0.600 177.878 177.300 -0.037 0.000 1.182 70 P CA 0.463 63.538 63.100 -0.040 0.000 0.761 70 P CB 0.546 32.223 31.700 -0.038 0.000 0.795 71 G N 1.439 110.222 108.800 -0.028 0.000 2.249 71 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.273 71 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.273 71 G C -0.132 174.757 174.900 -0.019 0.000 1.036 71 G CA -0.110 44.979 45.100 -0.019 0.000 0.824 71 G HN 0.523 nan 8.290 nan 0.000 0.504 72 V N -0.206 119.691 119.914 -0.028 0.000 2.577 72 V HA 0.634 4.753 4.120 -0.000 0.000 0.303 72 V C -0.008 176.065 176.094 -0.036 0.000 1.042 72 V CA -0.678 61.599 62.300 -0.037 0.000 0.872 72 V CB 1.982 33.766 31.823 -0.066 0.000 0.998 72 V HN 0.471 nan 8.190 nan 0.000 0.423 73 E N 4.520 124.709 120.200 -0.017 0.000 2.212 73 E HA 0.662 5.012 4.350 -0.000 0.000 0.268 73 E C -1.393 175.183 176.600 -0.040 0.000 0.902 73 E CA -0.708 55.699 56.400 0.013 0.000 0.779 73 E CB 1.863 31.620 29.700 0.096 0.000 1.172 73 E HN 0.646 nan 8.360 nan 0.000 0.409 74 I N 2.822 123.377 120.570 -0.026 0.000 2.377 74 I HA 0.489 4.659 4.170 -0.000 0.000 0.293 74 I C -0.400 175.649 176.117 -0.113 0.000 0.987 74 I CA -0.744 60.517 61.300 -0.065 0.000 1.185 74 I CB 1.772 39.757 38.000 -0.026 0.000 1.341 74 I HN 0.530 nan 8.210 nan 0.000 0.455 75 A N 6.502 129.133 122.820 -0.315 0.000 2.319 75 A HA 0.543 4.863 4.320 -0.000 0.000 0.310 75 A C -0.563 176.930 177.584 -0.153 0.000 1.152 75 A CA -0.831 50.887 52.037 -0.532 0.000 0.783 75 A CB 0.781 19.077 19.000 -1.174 0.000 1.184 75 A HN 0.513 nan 8.150 nan 0.000 0.474 76 K N 2.307 122.701 120.400 -0.010 0.000 2.228 76 K HA 0.390 4.710 4.320 -0.000 0.000 0.284 76 K C -0.859 175.717 176.600 -0.040 0.000 1.088 76 K CA 0.160 56.447 56.287 0.001 0.000 0.941 76 K CB 0.327 32.832 32.500 0.008 0.000 1.158 76 K HN 0.398 nan 8.250 nan 0.000 0.438 77 V N 2.829 122.701 119.914 -0.070 0.000 2.668 77 V HA 0.123 4.243 4.120 -0.000 0.000 0.304 77 V C -0.392 175.603 176.094 -0.165 0.000 1.071 77 V CA -1.256 60.985 62.300 -0.098 0.000 0.894 77 V CB 2.339 34.123 31.823 -0.065 0.000 1.008 77 V HN 0.533 nan 8.190 nan 0.000 0.425 78 D N 2.917 123.145 120.400 -0.286 0.000 2.362 78 D HA 0.566 5.206 4.640 -0.000 0.000 0.242 78 D C 0.368 176.563 176.300 -0.175 0.000 1.132 78 D CA 0.228 53.954 54.000 -0.458 0.000 0.907 78 D CB 1.758 42.196 40.800 -0.605 0.000 1.195 78 D HN 0.805 nan 8.370 nan 0.000 0.429 79 T N -1.981 112.574 114.554 0.002 0.000 2.841 79 T HA 0.341 4.691 4.350 -0.000 0.000 0.296 79 T C 0.583 175.442 174.700 0.266 0.000 1.166 79 T CA -0.887 61.260 62.100 0.077 0.000 1.007 79 T CB 1.525 70.469 68.868 0.126 0.000 1.253 79 T HN 0.141 nan 8.240 nan 0.000 0.511 80 N N 0.119 118.929 118.700 0.182 0.000 2.368 80 N HA 0.118 4.857 4.740 -0.000 0.000 0.178 80 N C -0.224 175.421 175.510 0.224 0.000 1.021 80 N CA 0.612 53.813 53.050 0.252 0.000 0.875 80 N CB 0.239 38.868 38.487 0.237 0.000 1.020 80 N HN 0.658 nan 8.380 nan 0.000 0.433 81 D N -1.201 119.310 120.400 0.185 0.000 2.752 81 D HA 0.166 4.806 4.640 -0.000 0.000 0.313 81 D C 0.038 176.331 176.300 -0.012 0.000 1.225 81 D CA -0.097 53.928 54.000 0.042 0.000 0.976 81 D CB 1.390 42.270 40.800 0.133 0.000 1.443 81 D HN -0.009 nan 8.370 nan 0.000 0.515 82 T N -2.461 111.878 114.554 -0.358 0.000 3.163 82 T HA 0.182 4.532 4.350 -0.000 0.000 0.252 82 T C 0.389 174.952 174.700 -0.227 0.000 1.056 82 T CA -0.411 61.508 62.100 -0.303 0.000 0.947 82 T CB -0.601 68.008 68.868 -0.433 0.000 1.016 82 T HN 0.286 nan 8.240 nan 0.000 0.554 83 W N 1.847 123.334 121.300 0.312 0.000 1.606 83 W HA 0.665 5.325 4.660 -0.000 0.000 0.455 83 W C 1.486 177.701 176.519 -0.507 0.000 0.711 83 W CA -1.170 56.231 57.345 0.094 0.000 1.876 83 W CB -0.202 29.466 29.460 0.346 0.000 1.776 83 W HN 0.246 nan 8.180 nan 0.000 0.229 84 A N 1.109 123.611 122.820 -0.530 0.000 2.076 84 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 84 A C 2.179 179.299 177.584 -0.774 0.000 1.160 84 A CA 1.500 52.856 52.037 -1.135 0.000 0.653 84 A CB -0.298 18.445 19.000 -0.427 0.000 0.801 84 A HN 0.431 nan 8.150 nan 0.000 0.455 85 R N 0.454 120.724 120.500 -0.382 0.000 2.115 85 R HA -0.097 4.243 4.340 -0.000 0.000 0.230 85 R C 0.629 176.780 176.300 -0.248 0.000 1.111 85 R CA 1.990 57.920 56.100 -0.283 0.000 0.976 85 R CB -0.402 29.762 30.300 -0.226 0.000 0.870 85 R HN 0.458 nan 8.270 nan 0.000 0.445 86 D N -1.052 119.181 120.400 -0.278 0.000 2.346 86 D HA 0.000 4.640 4.640 -0.000 0.000 0.206 86 D C 0.882 176.900 176.300 -0.469 0.000 1.001 86 D CA 0.678 54.529 54.000 -0.248 0.000 0.871 86 D CB 0.112 40.893 40.800 -0.032 0.000 0.943 86 D HN 0.457 nan 8.370 nan 0.000 0.518 87 F N -0.650 118.993 119.950 -0.511 0.000 2.728 87 F HA 0.478 5.005 4.527 -0.000 0.000 0.314 87 F C 1.036 176.784 175.800 -0.088 0.000 1.094 87 F CA -1.011 56.756 58.000 -0.388 0.000 1.217 87 F CB -0.482 38.198 39.000 -0.532 0.000 1.056 87 F HN -0.257 nan 8.300 nan 0.000 0.577 88 G N 1.441 110.148 108.800 -0.156 0.000 2.491 88 G HA2 0.411 4.371 3.960 -0.000 0.000 0.242 88 G HA3 0.411 4.371 3.960 -0.000 0.000 0.242 88 G C -0.037 174.923 174.900 0.100 0.000 1.266 88 G CA -0.123 44.980 45.100 0.004 0.000 0.844 88 G HN 0.630 nan 8.290 nan 0.000 0.571 89 A N 1.385 124.291 122.820 0.144 0.000 2.483 89 A HA 0.427 4.747 4.320 -0.000 0.000 0.238 89 A C 0.381 178.061 177.584 0.160 0.000 1.070 89 A CA -0.104 52.035 52.037 0.170 0.000 0.770 89 A CB 0.140 19.233 19.000 0.156 0.000 1.008 89 A HN 0.515 nan 8.150 nan 0.000 0.497 90 I N 1.921 122.623 120.570 0.220 0.000 2.331 90 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 90 I C 0.327 176.550 176.117 0.176 0.000 0.998 90 I CA 0.155 61.578 61.300 0.205 0.000 1.267 90 I CB 0.891 39.069 38.000 0.297 0.000 1.386 90 I HN 0.485 nan 8.210 nan 0.000 0.476 91 S N 7.589 123.384 115.700 0.159 0.000 2.475 91 S HA 0.652 5.122 4.470 -0.000 0.000 0.281 91 S C 0.095 174.706 174.600 0.019 0.000 1.198 91 S CA -0.544 57.725 58.200 0.115 0.000 1.063 91 S CB 1.024 64.362 63.200 0.229 0.000 0.972 91 S HN 0.546 nan 8.310 nan 0.000 0.486 92 I N -0.092 120.474 120.570 -0.007 0.000 3.170 92 I HA 0.696 4.866 4.170 -0.000 0.000 0.312 92 I C -0.526 175.544 176.117 -0.078 0.000 1.085 92 I CA -1.030 60.245 61.300 -0.040 0.000 0.999 92 I CB 1.930 39.937 38.000 0.012 0.000 1.233 92 I HN 0.385 nan 8.210 nan 0.000 0.467 93 E N 2.449 122.602 120.200 -0.077 0.000 2.207 93 E HA 0.239 4.589 4.350 -0.000 0.000 0.250 93 E C -1.233 175.352 176.600 -0.024 0.000 0.890 93 E CA -0.538 55.817 56.400 -0.075 0.000 0.749 93 E CB 0.783 30.419 29.700 -0.107 0.000 1.193 93 E HN 0.517 nan 8.360 nan 0.000 0.423 94 N N 2.767 121.470 118.700 0.006 0.000 2.469 94 N HA 0.023 4.763 4.740 -0.000 0.000 0.239 94 N C -0.589 174.992 175.510 0.119 0.000 1.053 94 N CA 0.100 53.182 53.050 0.053 0.000 0.937 94 N CB 0.138 38.654 38.487 0.049 0.000 1.163 94 N HN 0.707 nan 8.380 nan 0.000 0.509 95 H N 2.561 121.623 119.070 -0.013 0.000 2.791 95 H HA -0.229 4.326 4.556 -0.000 0.000 0.302 95 H C 1.140 176.462 175.328 -0.011 0.000 1.198 95 H CA 1.802 57.844 56.048 -0.009 0.000 1.145 95 H CB -1.056 28.705 29.762 -0.002 0.000 1.385 95 H HN 0.912 nan 8.280 nan 0.000 0.409 96 G N -2.243 106.513 108.800 -0.074 0.000 2.268 96 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.240 96 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.240 96 G C 0.265 175.145 174.900 -0.033 0.000 1.010 96 G CA 0.074 45.122 45.100 -0.085 0.000 0.618 96 G HN 0.704 nan 8.290 nan 0.000 0.516 97 V N 2.329 122.248 119.914 0.009 0.000 2.498 97 V HA 0.597 4.716 4.120 -0.000 0.000 0.279 97 V C 0.852 176.938 176.094 -0.014 0.000 1.048 97 V CA -0.505 61.807 62.300 0.020 0.000 0.967 97 V CB 1.521 33.377 31.823 0.055 0.000 0.988 97 V HN 0.487 nan 8.190 nan 0.000 0.473 98 L N 4.894 126.088 121.223 -0.049 0.000 2.416 98 L HA 0.399 4.739 4.340 -0.000 0.000 0.272 98 L C 0.076 176.883 176.870 -0.106 0.000 1.161 98 L CA 0.860 55.610 54.840 -0.150 0.000 0.845 98 L CB 0.567 42.412 42.059 -0.356 0.000 1.119 98 L HN 0.878 nan 8.230 nan 0.000 0.464 99 E N 3.791 123.944 120.200 -0.079 0.000 2.308 99 E HA 0.375 4.725 4.350 -0.000 0.000 0.275 99 E C -1.781 174.828 176.600 0.015 0.000 0.890 99 E CA -0.773 55.624 56.400 -0.005 0.000 0.754 99 E CB 1.417 31.127 29.700 0.016 0.000 1.207 99 E HN 0.690 nan 8.360 nan 0.000 0.426 100 C N 4.676 124.012 119.300 0.059 0.000 2.295 100 C HA 0.486 4.946 4.460 -0.000 0.000 0.331 100 C C -0.111 174.922 174.990 0.071 0.000 1.280 100 C CA -0.664 58.406 59.018 0.086 0.000 1.746 100 C CB -0.401 27.414 27.740 0.124 0.000 2.328 100 C HN 0.557 nan 8.230 nan 0.000 0.521 101 L N 3.021 124.292 121.223 0.080 0.000 2.272 101 L HA 0.327 4.667 4.340 -0.000 0.000 0.289 101 L C -0.091 176.803 176.870 0.040 0.000 1.032 101 L CA 0.014 54.849 54.840 -0.007 0.000 0.810 101 L CB 0.850 42.876 42.059 -0.055 0.000 1.205 101 L HN 0.611 nan 8.230 nan 0.000 0.422 102 D N 3.408 123.797 120.400 -0.018 0.000 2.524 102 D HA 0.249 4.888 4.640 -0.000 0.000 0.222 102 D C -0.265 176.054 176.300 0.032 0.000 1.142 102 D CA -0.244 53.802 54.000 0.076 0.000 0.973 102 D CB 0.107 40.967 40.800 0.100 0.000 1.025 102 D HN 0.053 nan 8.370 nan 0.000 0.519 103 F N 0.953 120.986 119.950 0.139 0.000 2.440 103 F HA 0.397 4.924 4.527 -0.000 0.000 0.323 103 F C 1.839 177.734 175.800 0.159 0.000 1.192 103 F CA -0.031 58.062 58.000 0.154 0.000 1.252 103 F CB 0.848 39.942 39.000 0.155 0.000 1.214 103 F HN 0.247 nan 8.300 nan 0.000 0.578 104 G N 1.110 110.127 108.800 0.362 0.000 2.390 104 G HA2 0.340 4.300 3.960 -0.000 0.000 0.270 104 G HA3 0.340 4.300 3.960 -0.000 0.000 0.270 104 G C -1.769 173.304 174.900 0.289 0.000 1.211 104 G CA -0.203 45.045 45.100 0.247 0.000 0.842 104 G HN 0.436 nan 8.290 nan 0.000 0.519 105 F N 3.297 123.302 119.950 0.093 0.000 2.427 105 F HA 0.409 4.936 4.527 -0.000 0.000 0.348 105 F C 0.243 176.035 175.800 -0.014 0.000 1.125 105 F CA -1.882 56.138 58.000 0.033 0.000 0.989 105 F CB 1.854 40.890 39.000 0.060 0.000 1.165 105 F HN 0.431 nan 8.300 nan 0.000 0.442 106 N N 3.583 121.870 118.700 -0.688 0.000 2.401 106 N HA 0.253 4.992 4.740 -0.000 0.000 0.264 106 N C 0.560 175.657 175.510 -0.687 0.000 1.238 106 N CA -0.012 52.723 53.050 -0.526 0.000 0.889 106 N CB 0.415 38.775 38.487 -0.212 0.000 1.196 106 N HN 0.997 nan 8.380 nan 0.000 0.511 107 G N 0.475 108.349 108.800 -1.544 0.000 2.256 107 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.272 107 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.272 107 G C -0.078 174.752 174.900 -0.115 0.000 1.076 107 G CA -0.168 44.389 45.100 -0.906 0.000 0.882 107 G HN 0.408 nan 8.290 nan 0.000 0.497 108 W N -2.026 119.201 121.300 -0.123 0.000 5.721 108 W HA -0.134 4.526 4.660 -0.000 0.000 0.406 108 W C 1.298 177.835 176.519 0.031 0.000 1.576 108 W CA 1.189 58.577 57.345 0.072 0.000 0.977 108 W CB -1.983 27.556 29.460 0.133 0.000 2.771 108 W HN 2.296 nan 8.180 nan 0.000 1.435 109 G N -0.526 108.336 108.800 0.103 0.000 2.203 109 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.231 109 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.231 109 G C 0.478 175.403 174.900 0.042 0.000 1.058 109 G CA -0.201 44.944 45.100 0.075 0.000 0.781 109 G HN 1.061 nan 8.290 nan 0.000 0.496 110 L N -2.783 118.438 121.223 -0.002 0.000 4.040 110 L HA -0.272 4.068 4.340 -0.000 0.000 0.410 110 L C 2.127 179.000 176.870 0.006 0.000 1.187 110 L CA 1.747 56.580 54.840 -0.013 0.000 0.956 110 L CB -1.544 40.503 42.059 -0.020 0.000 2.022 110 L HN 0.489 nan 8.230 nan 0.000 0.897 111 K N -0.763 119.678 120.400 0.068 0.000 2.243 111 K HA 0.099 4.419 4.320 -0.000 0.000 0.201 111 K C 0.095 176.505 176.600 -0.317 0.000 1.051 111 K CA 1.056 57.286 56.287 -0.096 0.000 0.970 111 K CB 0.194 32.678 32.500 -0.028 0.000 0.755 111 K HN 0.275 nan 8.250 nan 0.000 0.465 112 Y N 0.073 120.500 120.300 0.212 0.000 2.581 112 Y HA 0.270 4.820 4.550 -0.000 0.000 0.345 112 Y C -2.319 173.673 175.900 0.153 0.000 1.036 112 Y CA -3.080 55.161 58.100 0.235 0.000 1.042 112 Y CB 1.027 39.752 38.460 0.441 0.000 1.289 112 Y HN -0.089 nan 8.280 nan 0.000 0.471 113 P HA 0.098 nan 4.420 nan 0.000 0.268 113 P C -0.188 177.227 177.300 0.193 0.000 1.205 113 P CA -0.045 63.164 63.100 0.182 0.000 0.771 113 P CB 1.120 32.923 31.700 0.171 0.000 0.858 114 S N -0.424 115.335 115.700 0.098 0.000 3.101 114 S HA 0.029 4.499 4.470 -0.000 0.000 0.252 114 S C 1.035 175.676 174.600 0.069 0.000 0.920 114 S CA -0.615 57.650 58.200 0.109 0.000 1.158 114 S CB -0.961 62.200 63.200 -0.065 0.000 1.125 114 S HN 0.491 nan 8.310 nan 0.000 0.608 115 N N 2.699 121.428 118.700 0.048 0.000 2.205 115 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 115 N C 1.383 176.895 175.510 0.003 0.000 1.015 115 N CA 1.134 54.195 53.050 0.019 0.000 0.862 115 N CB -0.547 37.950 38.487 0.017 0.000 0.986 115 N HN 0.503 nan 8.380 nan 0.000 0.429 116 L N 0.186 121.411 121.223 0.003 0.000 2.221 116 L HA 0.037 4.377 4.340 -0.000 0.000 0.202 116 L C 1.818 178.604 176.870 -0.140 0.000 1.074 116 L CA 0.634 55.445 54.840 -0.049 0.000 0.795 116 L CB -0.340 41.699 42.059 -0.033 0.000 0.960 116 L HN -0.081 nan 8.230 nan 0.000 0.458 117 D N 0.518 120.816 120.400 -0.169 0.000 2.123 117 D HA -0.220 4.419 4.640 -0.000 0.000 0.196 117 D C 1.806 177.940 176.300 -0.277 0.000 0.992 117 D CA 1.360 55.050 54.000 -0.517 0.000 0.833 117 D CB -0.330 40.322 40.800 -0.247 0.000 0.954 117 D HN 0.178 nan 8.370 nan 0.000 0.455 118 N N 0.509 119.239 118.700 0.050 0.000 2.364 118 N HA -0.132 4.607 4.740 -0.000 0.000 0.183 118 N C 1.249 176.799 175.510 0.066 0.000 1.022 118 N CA 0.835 53.963 53.050 0.130 0.000 0.883 118 N CB 0.066 38.624 38.487 0.118 0.000 0.965 118 N HN 0.259 nan 8.380 nan 0.000 0.438 119 Q N -1.064 118.741 119.800 0.008 0.000 2.319 119 Q HA 0.136 4.476 4.340 -0.000 0.000 0.202 119 Q C 1.573 177.626 176.000 0.089 0.000 0.896 119 Q CA -0.102 55.733 55.803 0.054 0.000 0.942 119 Q CB 0.685 29.439 28.738 0.027 0.000 1.083 119 Q HN 0.178 nan 8.270 nan 0.000 0.510 120 V N 1.671 121.577 119.914 -0.014 0.000 2.287 120 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 120 V C 1.822 177.986 176.094 0.117 0.000 1.053 120 V CA 1.883 64.184 62.300 0.001 0.000 1.027 120 V CB -0.483 31.271 31.823 -0.115 0.000 0.646 120 V HN 0.465 nan 8.190 nan 0.000 0.447 121 N N -0.200 118.603 118.700 0.173 0.000 2.069 121 N HA -0.206 4.534 4.740 -0.000 0.000 0.191 121 N C 1.758 177.371 175.510 0.171 0.000 1.031 121 N CA 1.917 55.075 53.050 0.181 0.000 0.852 121 N CB -0.588 38.017 38.487 0.197 0.000 1.018 121 N HN 0.539 nan 8.380 nan 0.000 0.423 122 F N 2.227 122.213 119.950 0.059 0.000 2.095 122 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 122 F C 2.147 177.976 175.800 0.047 0.000 1.104 122 F CA 1.526 59.553 58.000 0.045 0.000 1.232 122 F CB -0.079 38.936 39.000 0.026 0.000 0.987 122 F HN -0.082 nan 8.300 nan 0.000 0.475 123 K N 0.244 120.695 120.400 0.086 0.000 2.057 123 K HA -0.147 4.172 4.320 -0.000 0.000 0.207 123 K C 2.129 178.720 176.600 -0.014 0.000 1.049 123 K CA 1.755 58.037 56.287 -0.008 0.000 0.931 123 K CB -0.452 32.093 32.500 0.076 0.000 0.714 123 K HN 0.354 nan 8.250 nan 0.000 0.440 124 L N 0.945 122.198 121.223 0.051 0.000 2.083 124 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 124 L C 2.491 179.429 176.870 0.113 0.000 1.083 124 L CA 1.036 55.959 54.840 0.138 0.000 0.752 124 L CB -0.315 41.817 42.059 0.122 0.000 0.899 124 L HN 0.101 nan 8.230 nan 0.000 0.433 125 K N 0.666 121.059 120.400 -0.012 0.000 2.025 125 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 125 K C 2.266 178.773 176.600 -0.154 0.000 1.049 125 K CA 1.912 58.157 56.287 -0.068 0.000 0.933 125 K CB -0.404 32.040 32.500 -0.094 0.000 0.714 125 K HN 0.280 nan 8.250 nan 0.000 0.438 126 S N 0.087 115.603 115.700 -0.305 0.000 2.423 126 S HA -0.074 4.395 4.470 -0.000 0.000 0.231 126 S C 1.826 176.338 174.600 -0.147 0.000 1.014 126 S CA 0.969 58.995 58.200 -0.291 0.000 0.965 126 S CB -0.451 62.479 63.200 -0.451 0.000 0.785 126 S HN 0.323 nan 8.310 nan 0.000 0.495 127 L N 0.915 122.098 121.223 -0.066 0.000 2.599 127 L HA 0.299 4.639 4.340 -0.000 0.000 0.230 127 L C 1.977 178.737 176.870 -0.183 0.000 1.141 127 L CA 0.437 55.264 54.840 -0.022 0.000 0.877 127 L CB -0.510 41.682 42.059 0.221 0.000 1.009 127 L HN 0.617 nan 8.230 nan 0.000 0.447 128 G N -0.777 107.931 108.800 -0.154 0.000 2.176 128 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.253 128 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.253 128 G C 0.632 175.380 174.900 -0.253 0.000 0.979 128 G CA 0.233 45.198 45.100 -0.225 0.000 0.641 128 G HN 0.308 nan 8.290 nan 0.000 0.530 129 F N 0.237 120.165 119.950 -0.035 0.000 2.407 129 F HA 0.330 4.857 4.527 -0.000 0.000 0.299 129 F C 1.655 177.450 175.800 -0.010 0.000 1.097 129 F CA 0.784 58.774 58.000 -0.016 0.000 1.422 129 F CB 0.153 39.154 39.000 0.002 0.000 1.067 129 F HN 0.111 nan 8.300 nan 0.000 0.539 130 L N 1.062 122.367 121.223 0.136 0.000 2.283 130 L HA 0.254 4.594 4.340 -0.000 0.000 0.281 130 L C 0.037 176.901 176.870 -0.009 0.000 1.033 130 L CA -0.546 54.353 54.840 0.098 0.000 0.848 130 L CB 0.933 43.064 42.059 0.120 0.000 1.226 130 L HN -0.229 nan 8.230 nan 0.000 0.429 131 K N 2.913 123.234 120.400 -0.130 0.000 3.226 131 K HA 0.254 4.574 4.320 -0.000 0.000 0.268 131 K C -0.694 175.587 176.600 -0.531 0.000 1.217 131 K CA 0.045 56.158 56.287 -0.290 0.000 1.242 131 K CB -0.402 31.902 32.500 -0.326 0.000 1.389 131 K HN 0.356 nan 8.250 nan 0.000 0.406 132 H N -1.573 117.518 119.070 0.034 0.000 3.008 132 H HA 0.316 4.871 4.556 -0.000 0.000 0.354 132 H C -2.628 172.720 175.328 0.033 0.000 1.252 132 H CA -2.454 53.618 56.048 0.039 0.000 1.117 132 H CB 1.340 31.136 29.762 0.057 0.000 1.857 132 H HN -0.133 nan 8.280 nan 0.000 0.547 133 P HA 0.048 nan 4.420 nan 0.000 0.271 133 P C -0.551 176.807 177.300 0.097 0.000 1.220 133 P CA -0.243 62.918 63.100 0.102 0.000 0.768 133 P CB 0.504 32.254 31.700 0.082 0.000 0.848 134 L N 4.246 125.516 121.223 0.078 0.000 2.295 134 L HA 0.405 4.745 4.340 -0.000 0.000 0.281 134 L C -0.082 176.825 176.870 0.062 0.000 1.018 134 L CA -0.405 54.483 54.840 0.080 0.000 0.841 134 L CB 0.568 42.681 42.059 0.090 0.000 1.218 134 L HN 0.127 nan 8.230 nan 0.000 0.424 135 K N 3.191 123.611 120.400 0.033 0.000 2.213 135 K HA 0.556 4.876 4.320 -0.000 0.000 0.270 135 K C -0.145 176.435 176.600 -0.034 0.000 1.002 135 K CA -0.429 55.860 56.287 0.002 0.000 0.868 135 K CB 0.887 33.377 32.500 -0.016 0.000 1.093 135 K HN 0.743 nan 8.250 nan 0.000 0.454 139 Y N -0.608 119.809 120.300 0.195 0.000 2.545 139 Y HA 0.535 5.085 4.550 -0.000 0.000 0.348 139 Y C 0.290 176.379 175.900 0.314 0.000 1.002 139 Y CA -1.282 56.986 58.100 0.280 0.000 1.039 139 Y CB 2.112 40.788 38.460 0.360 0.000 1.271 139 Y HN -0.326 nan 8.280 nan 0.000 0.467 140 V N 3.781 123.923 119.914 0.379 0.000 2.432 140 V HA 0.503 4.623 4.120 -0.000 0.000 0.275 140 V C -0.792 175.430 176.094 0.214 0.000 1.043 140 V CA -0.361 62.094 62.300 0.259 0.000 0.925 140 V CB 1.089 33.005 31.823 0.154 0.000 0.985 140 V HN 0.552 nan 8.190 nan 0.000 0.466 141 L N 4.903 126.228 121.223 0.170 0.000 2.611 141 L HA 0.578 4.918 4.340 -0.000 0.000 0.260 141 L C -0.913 175.973 176.870 0.026 0.000 0.924 141 L CA -0.190 54.630 54.840 -0.032 0.000 0.901 141 L CB 2.418 44.196 42.059 -0.469 0.000 1.369 141 L HN 0.662 nan 8.230 nan 0.000 0.415 142 E N 2.048 122.255 120.200 0.012 0.000 2.204 142 E HA 0.564 4.914 4.350 -0.000 0.000 0.276 142 E C 0.832 177.348 176.600 -0.140 0.000 0.974 142 E CA 0.199 56.617 56.400 0.030 0.000 0.815 142 E CB 1.661 31.459 29.700 0.163 0.000 1.119 142 E HN 0.732 nan 8.360 nan 0.000 0.393 143 G N 2.047 110.780 108.800 -0.113 0.000 2.448 143 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.219 143 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.219 143 G C 1.179 175.986 174.900 -0.156 0.000 1.127 143 G CA 0.587 45.611 45.100 -0.127 0.000 0.766 143 G HN 0.628 nan 8.290 nan 0.000 0.552 144 G N 0.333 108.998 108.800 -0.225 0.000 2.813 144 G HA2 0.103 4.062 3.960 -0.000 0.000 0.209 144 G HA3 0.103 4.062 3.960 -0.000 0.000 0.209 144 G C 1.796 176.424 174.900 -0.453 0.000 1.150 144 G CA 1.143 46.109 45.100 -0.223 0.000 0.785 144 G HN 0.598 nan 8.290 nan 0.000 0.535 145 S N -0.148 115.194 115.700 -0.596 0.000 2.548 145 S HA 0.331 4.801 4.470 -0.000 0.000 0.215 145 S C 0.836 175.295 174.600 -0.235 0.000 0.976 145 S CA -0.315 57.630 58.200 -0.425 0.000 0.908 145 S CB -0.308 62.703 63.200 -0.316 0.000 0.781 145 S HN 0.501 nan 8.310 nan 0.000 0.519 146 I N -2.361 118.082 120.570 -0.213 0.000 2.892 146 I HA 0.752 4.921 4.170 -0.000 0.000 0.306 146 I C -1.207 174.844 176.117 -0.110 0.000 1.078 146 I CA -0.990 60.199 61.300 -0.185 0.000 1.032 146 I CB 2.118 39.992 38.000 -0.210 0.000 1.229 146 I HN -0.221 nan 8.210 nan 0.000 0.435 147 E N 2.491 122.637 120.200 -0.090 0.000 2.275 147 E HA 0.398 4.748 4.350 -0.000 0.000 0.270 147 E C -1.610 175.090 176.600 0.166 0.000 0.882 147 E CA -0.472 55.938 56.400 0.018 0.000 0.758 147 E CB 2.479 32.126 29.700 -0.088 0.000 1.195 147 E HN 0.685 nan 8.360 nan 0.000 0.419 148 S N 1.381 117.198 115.700 0.194 0.000 2.501 148 S HA 0.252 4.722 4.470 -0.000 0.000 0.301 148 S C 0.237 174.865 174.600 0.047 0.000 1.096 148 S CA -0.610 57.663 58.200 0.122 0.000 1.063 148 S CB 0.801 63.992 63.200 -0.016 0.000 1.042 148 S HN 0.517 nan 8.310 nan 0.000 0.494 149 D N 2.385 122.646 120.400 -0.232 0.000 2.349 149 D HA 0.177 4.817 4.640 -0.000 0.000 0.214 149 D C 1.256 177.433 176.300 -0.205 0.000 1.063 149 D CA 0.693 54.398 54.000 -0.492 0.000 0.847 149 D CB -0.351 39.854 40.800 -0.991 0.000 0.933 149 D HN 0.997 nan 8.370 nan 0.000 0.513 150 G N 0.085 108.763 108.800 -0.203 0.000 2.184 150 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.264 150 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.264 150 G C 0.743 175.588 174.900 -0.091 0.000 0.975 150 G CA 0.309 45.310 45.100 -0.166 0.000 0.642 150 G HN 1.027 nan 8.290 nan 0.000 0.536 151 A N -0.936 121.834 122.820 -0.083 0.000 2.568 151 A HA 0.740 5.059 4.320 -0.000 0.000 0.287 151 A C 1.889 179.446 177.584 -0.045 0.000 0.967 151 A CA 1.416 53.421 52.037 -0.053 0.000 1.004 151 A CB -0.139 18.837 19.000 -0.039 0.000 1.233 151 A HN 2.266 nan 8.150 nan 0.000 0.513 152 G N -0.692 108.080 108.800 -0.047 0.000 2.213 152 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.226 152 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.226 152 G C 0.330 175.218 174.900 -0.020 0.000 0.992 152 G CA 0.191 45.274 45.100 -0.028 0.000 0.632 152 G HN 0.813 nan 8.290 nan 0.000 0.511 153 S N 1.423 117.111 115.700 -0.020 0.000 2.452 153 S HA 0.678 5.148 4.470 -0.000 0.000 0.284 153 S C 0.032 174.680 174.600 0.079 0.000 1.171 153 S CA -0.330 57.889 58.200 0.032 0.000 1.064 153 S CB 1.044 64.305 63.200 0.103 0.000 0.967 153 S HN 0.302 nan 8.310 nan 0.000 0.484 154 I N 3.964 124.537 120.570 0.005 0.000 2.355 154 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 154 I C -0.227 175.784 176.117 -0.176 0.000 0.999 154 I CA -0.510 60.764 61.300 -0.042 0.000 1.163 154 I CB 1.278 39.191 38.000 -0.143 0.000 1.316 154 I HN 0.508 nan 8.210 nan 0.000 0.454 155 L N 6.262 127.390 121.223 -0.158 0.000 2.275 155 L HA 0.579 4.919 4.340 -0.000 0.000 0.288 155 L C 0.000 176.674 176.870 -0.327 0.000 1.046 155 L CA 0.350 54.977 54.840 -0.355 0.000 0.805 155 L CB 1.457 43.164 42.059 -0.585 0.000 1.193 155 L HN 0.743 nan 8.230 nan 0.000 0.426 156 T N 2.548 116.861 114.554 -0.400 0.000 2.693 156 T HA 0.463 4.813 4.350 -0.000 0.000 0.304 156 T C -1.741 172.625 174.700 -0.556 0.000 1.471 156 T CA -0.693 61.143 62.100 -0.439 0.000 0.993 156 T CB 1.467 69.997 68.868 -0.563 0.000 1.554 156 T HN 0.828 nan 8.240 nan 0.000 0.496 157 N N -1.148 117.257 118.700 -0.491 0.000 2.455 157 N HA 0.395 5.135 4.740 -0.000 0.000 0.278 157 N C 0.696 176.217 175.510 0.017 0.000 1.291 157 N CA -0.041 52.709 53.050 -0.500 0.000 0.780 157 N CB 0.947 38.822 38.487 -1.019 0.000 1.520 157 N HN 0.602 nan 8.380 nan 0.000 0.486 158 T N -3.067 111.548 114.554 0.103 0.000 2.985 158 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 158 T C 1.092 175.807 174.700 0.025 0.000 1.076 158 T CA 0.971 63.136 62.100 0.108 0.000 1.135 158 T CB -0.354 68.488 68.868 -0.043 0.000 0.890 158 T HN 0.476 nan 8.240 nan 0.000 0.480 159 Q N 0.204 119.996 119.800 -0.013 0.000 2.197 159 Q HA -0.019 4.321 4.340 -0.000 0.000 0.207 159 Q C 2.508 178.532 176.000 0.040 0.000 0.984 159 Q CA 1.694 57.497 55.803 0.001 0.000 0.869 159 Q CB -0.779 27.970 28.738 0.018 0.000 0.906 159 Q HN 0.708 nan 8.270 nan 0.000 0.426 160 C N -1.235 118.105 119.300 0.066 0.000 2.587 160 C HA 0.142 4.602 4.460 -0.000 0.000 0.287 160 C C 2.087 177.143 174.990 0.110 0.000 1.374 160 C CA -0.112 58.975 59.018 0.116 0.000 1.770 160 C CB -0.710 27.137 27.740 0.179 0.000 2.137 160 C HN 0.439 nan 8.230 nan 0.000 0.550 161 L N 1.488 122.779 121.223 0.114 0.000 2.187 161 L HA 0.008 4.348 4.340 -0.000 0.000 0.213 161 L C 1.991 178.925 176.870 0.107 0.000 1.100 161 L CA 1.727 56.646 54.840 0.132 0.000 0.765 161 L CB -0.607 41.582 42.059 0.217 0.000 0.904 161 L HN 0.400 nan 8.230 nan 0.000 0.437 162 L N -1.260 120.006 121.223 0.072 0.000 2.607 162 L HA 0.094 4.434 4.340 -0.000 0.000 0.228 162 L C 0.945 177.823 176.870 0.012 0.000 1.123 162 L CA -0.317 54.529 54.840 0.011 0.000 0.890 162 L CB -0.247 41.781 42.059 -0.051 0.000 1.103 162 L HN 0.135 nan 8.230 nan 0.000 0.468 163 E N 1.811 122.034 120.200 0.037 0.000 2.414 163 E HA -0.062 4.288 4.350 -0.000 0.000 0.263 163 E C 0.569 177.191 176.600 0.036 0.000 1.000 163 E CA 0.016 56.438 56.400 0.036 0.000 0.914 163 E CB 0.997 30.733 29.700 0.060 0.000 0.948 163 E HN 0.051 nan 8.360 nan 0.000 0.444 164 K N 3.183 123.597 120.400 0.024 0.000 2.211 164 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 164 K C 0.837 177.461 176.600 0.040 0.000 1.047 164 K CA 1.115 57.418 56.287 0.026 0.000 0.935 164 K CB -0.223 32.285 32.500 0.014 0.000 0.728 164 K HN 0.454 nan 8.250 nan 0.000 0.452 165 N N 0.386 119.112 118.700 0.042 0.000 2.295 165 N HA 0.046 4.786 4.740 -0.000 0.000 0.221 165 N C 1.105 176.649 175.510 0.057 0.000 1.129 165 N CA -0.224 52.852 53.050 0.043 0.000 0.836 165 N CB 0.457 38.963 38.487 0.031 0.000 1.040 165 N HN 0.004 nan 8.380 nan 0.000 0.494 166 R N 0.349 120.895 120.500 0.077 0.000 1.970 166 R HA 0.259 4.599 4.340 -0.000 0.000 0.200 166 R C 0.038 176.419 176.300 0.136 0.000 1.457 166 R CA 0.680 56.839 56.100 0.098 0.000 1.139 166 R CB -0.350 30.011 30.300 0.102 0.000 0.977 166 R HN 0.082 nan 8.270 nan 0.000 0.477 167 N N 1.482 120.265 118.700 0.139 0.000 2.703 167 N HA 0.165 4.905 4.740 -0.000 0.000 0.283 167 N C -2.144 173.438 175.510 0.121 0.000 1.851 167 N CA -0.906 52.263 53.050 0.198 0.000 0.826 167 N CB 1.830 40.429 38.487 0.187 0.000 1.239 167 N HN 0.058 nan 8.380 nan 0.000 0.495 168 P HA -0.209 nan 4.420 nan 0.000 0.217 168 P C 1.120 178.480 177.300 0.100 0.000 1.148 168 P CA 1.480 64.639 63.100 0.099 0.000 0.828 168 P CB -0.060 31.697 31.700 0.094 0.000 0.783 169 H N -1.209 117.887 119.070 0.044 0.000 2.559 169 H HA 0.161 4.717 4.556 -0.000 0.000 0.273 169 H C 0.747 176.105 175.328 0.050 0.000 1.000 169 H CA 0.107 56.180 56.048 0.041 0.000 1.195 169 H CB -0.867 28.921 29.762 0.043 0.000 1.368 169 H HN 0.164 nan 8.280 nan 0.000 0.592 170 L N 2.185 123.169 121.223 -0.399 0.000 2.334 170 L HA 0.247 4.587 4.340 -0.000 0.000 0.270 170 L C 0.397 177.188 176.870 -0.132 0.000 1.018 170 L CA -1.161 53.503 54.840 -0.294 0.000 0.811 170 L CB 1.642 43.496 42.059 -0.342 0.000 1.271 170 L HN 0.229 nan 8.230 nan 0.000 0.443 171 N N 0.334 118.974 118.700 -0.100 0.000 2.518 171 N HA 0.111 4.850 4.740 -0.000 0.000 0.284 171 N C 0.250 175.694 175.510 -0.111 0.000 1.230 171 N CA -0.770 52.224 53.050 -0.093 0.000 0.941 171 N CB 1.157 39.596 38.487 -0.079 0.000 1.219 171 N HN 0.661 nan 8.380 nan 0.000 0.560 172 Q N -0.276 119.421 119.800 -0.171 0.000 2.152 172 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 172 Q C 1.411 177.313 176.000 -0.163 0.000 0.985 172 Q CA 1.761 57.398 55.803 -0.276 0.000 0.863 172 Q CB -0.131 28.308 28.738 -0.499 0.000 0.904 172 Q HN 0.699 nan 8.270 nan 0.000 0.422 173 N N -0.500 118.129 118.700 -0.117 0.000 2.188 173 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 173 N C 1.778 177.282 175.510 -0.010 0.000 1.018 173 N CA 1.485 54.507 53.050 -0.046 0.000 0.858 173 N CB -0.298 38.162 38.487 -0.044 0.000 0.989 173 N HN 0.329 nan 8.380 nan 0.000 0.426 174 G N 1.171 109.953 108.800 -0.031 0.000 2.422 174 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.218 174 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.218 174 G C 1.765 176.649 174.900 -0.027 0.000 1.146 174 G CA 0.433 45.517 45.100 -0.026 0.000 0.769 174 G HN 0.340 nan 8.290 nan 0.000 0.547 175 I N 0.345 120.910 120.570 -0.009 0.000 2.353 175 I HA -0.055 4.115 4.170 -0.000 0.000 0.248 175 I C 2.612 178.775 176.117 0.077 0.000 1.119 175 I CA 1.292 62.603 61.300 0.018 0.000 1.417 175 I CB -0.114 37.945 38.000 0.098 0.000 1.078 175 I HN 0.306 nan 8.210 nan 0.000 0.421 176 E N 0.595 120.904 120.200 0.181 0.000 2.106 176 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 176 E C 0.932 177.577 176.600 0.076 0.000 0.984 176 E CA 0.939 57.469 56.400 0.218 0.000 0.806 176 E CB 0.096 29.994 29.700 0.331 0.000 0.750 176 E HN 0.331 nan 8.360 nan 0.000 0.458 180 K N 1.120 121.511 120.400 -0.014 0.000 2.167 180 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 180 K C 1.774 178.382 176.600 0.013 0.000 1.052 180 K CA 1.134 57.422 56.287 0.002 0.000 0.956 180 K CB 0.264 32.772 32.500 0.013 0.000 0.735 180 K HN 0.150 nan 8.250 nan 0.000 0.451 181 K N 0.908 121.318 120.400 0.017 0.000 2.166 181 K HA -0.063 4.257 4.320 -0.000 0.000 0.201 181 K C 1.508 178.138 176.600 0.049 0.000 1.052 181 K CA 0.918 57.225 56.287 0.033 0.000 0.969 181 K CB 0.412 32.936 32.500 0.039 0.000 0.761 181 K HN -0.070 nan 8.250 nan 0.000 0.459 182 E N 0.581 120.818 120.200 0.062 0.000 2.166 182 E HA 0.001 4.351 4.350 -0.000 0.000 0.192 182 E C 1.853 178.524 176.600 0.118 0.000 0.967 182 E CA 0.679 57.148 56.400 0.115 0.000 0.840 182 E CB 0.247 30.078 29.700 0.218 0.000 0.795 182 E HN 0.326 nan 8.360 nan 0.000 0.470 183 L N -0.628 120.645 121.223 0.083 0.000 2.590 183 L HA 0.284 4.624 4.340 -0.000 0.000 0.227 183 L C 1.207 178.088 176.870 0.018 0.000 1.099 183 L CA 0.414 55.286 54.840 0.054 0.000 0.872 183 L CB 0.118 42.187 42.059 0.016 0.000 1.088 183 L HN 0.208 nan 8.230 nan 0.000 0.479 184 G N 0.960 109.770 108.800 0.017 0.000 2.143 184 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 184 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 184 G C 0.468 175.365 174.900 -0.005 0.000 0.991 184 G CA 0.099 45.204 45.100 0.008 0.000 0.689 184 G HN 0.497 nan 8.290 nan 0.000 0.522 185 A N -0.306 122.505 122.820 -0.014 0.000 2.546 185 A HA 0.540 4.860 4.320 -0.000 0.000 0.243 185 A C 1.264 178.842 177.584 -0.011 0.000 1.063 185 A CA 1.284 53.306 52.037 -0.025 0.000 0.757 185 A CB 0.237 19.207 19.000 -0.050 0.000 0.991 185 A HN 0.474 nan 8.150 nan 0.000 0.503 186 K N 0.356 120.751 120.400 -0.008 0.000 2.352 186 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 186 K C 0.493 177.099 176.600 0.009 0.000 1.038 186 K CA 0.486 56.775 56.287 0.004 0.000 1.023 186 K CB 0.458 32.961 32.500 0.005 0.000 0.840 186 K HN 0.819 nan 8.250 nan 0.000 0.519 187 Q N 0.990 120.788 119.800 -0.003 0.000 2.268 187 Q HA 0.252 4.591 4.340 -0.000 0.000 0.266 187 Q C -1.909 174.054 176.000 -0.061 0.000 1.006 187 Q CA -0.441 55.360 55.803 -0.004 0.000 0.824 187 Q CB 2.410 31.158 28.738 0.017 0.000 1.306 187 Q HN -0.135 nan 8.270 nan 0.000 0.424 188 V N 5.468 125.331 119.914 -0.084 0.000 2.334 188 V HA 0.373 4.493 4.120 -0.000 0.000 0.281 188 V C -0.254 175.638 176.094 -0.336 0.000 1.016 188 V CA -0.599 61.544 62.300 -0.261 0.000 0.832 188 V CB 1.307 32.955 31.823 -0.291 0.000 0.999 188 V HN 0.703 nan 8.190 nan 0.000 0.439 189 L N 4.969 125.890 121.223 -0.502 0.000 2.283 189 L HA 0.403 4.743 4.340 -0.000 0.000 0.287 189 L C -0.654 175.952 176.870 -0.439 0.000 1.073 189 L CA 0.020 54.433 54.840 -0.712 0.000 0.822 189 L CB 0.324 41.514 42.059 -1.448 0.000 1.186 189 L HN 0.560 nan 8.230 nan 0.000 0.436 190 W N 3.912 125.234 121.300 0.037 0.000 2.551 190 W HA 0.552 5.212 4.660 -0.000 0.000 0.330 190 W C -0.368 176.393 176.519 0.403 0.000 1.063 190 W CA -0.444 56.977 57.345 0.127 0.000 1.222 190 W CB 1.366 30.854 29.460 0.047 0.000 1.349 190 W HN 0.346 nan 8.180 nan 0.000 0.536 191 Y N -1.218 119.358 120.300 0.459 0.000 2.544 191 Y HA 0.629 5.179 4.550 -0.000 0.000 0.342 191 Y C -0.144 175.869 175.900 0.188 0.000 1.062 191 Y CA -1.680 56.586 58.100 0.275 0.000 1.023 191 Y CB 1.368 39.937 38.460 0.182 0.000 1.308 191 Y HN 0.270 nan 8.280 nan 0.000 0.457 192 S N 0.731 116.584 115.700 0.255 0.000 2.603 192 S HA 0.290 4.760 4.470 -0.000 0.000 0.232 192 S C -0.730 173.803 174.600 -0.112 0.000 1.016 192 S CA -0.157 58.035 58.200 -0.013 0.000 0.976 192 S CB -0.108 62.984 63.200 -0.181 0.000 0.921 192 S HN 0.622 nan 8.310 nan 0.000 0.516 193 Y N 1.329 121.783 120.300 0.257 0.000 2.534 193 Y HA 0.639 5.189 4.550 -0.000 0.000 0.329 193 Y C 0.805 176.844 175.900 0.233 0.000 1.154 193 Y CA -0.189 58.025 58.100 0.190 0.000 1.192 193 Y CB 1.445 39.962 38.460 0.094 0.000 1.275 193 Y HN 0.192 nan 8.280 nan 0.000 0.491 194 G N 1.172 110.206 108.800 0.391 0.000 2.906 194 G HA2 0.171 4.131 3.960 -0.000 0.000 0.686 194 G HA3 0.171 4.131 3.960 -0.000 0.000 0.686 194 G C -1.765 173.328 174.900 0.323 0.000 1.170 194 G CA -0.611 44.651 45.100 0.270 0.000 0.775 194 G HN 1.159 nan 8.290 nan 0.000 0.630 195 Y N -0.765 119.612 120.300 0.128 0.000 2.750 195 Y HA 0.832 5.382 4.550 -0.000 0.000 0.335 195 Y C -1.792 174.158 175.900 0.083 0.000 1.252 195 Y CA -1.924 56.235 58.100 0.099 0.000 1.064 195 Y CB 1.122 39.640 38.460 0.097 0.000 1.321 195 Y HN 0.915 nan 8.280 nan 0.000 0.451 196 L N 2.946 124.215 121.223 0.076 0.000 2.446 196 L HA 0.457 4.797 4.340 -0.000 0.000 0.268 196 L C -0.690 176.299 176.870 0.199 0.000 0.975 196 L CA -0.764 54.040 54.840 -0.059 0.000 0.848 196 L CB 1.631 43.596 42.059 -0.158 0.000 1.225 196 L HN 0.677 nan 8.230 nan 0.000 0.410 197 K N 2.426 123.065 120.400 0.398 0.000 2.511 197 K HA 0.415 4.735 4.320 -0.000 0.000 0.280 197 K C 1.167 177.783 176.600 0.027 0.000 1.008 197 K CA 1.511 57.947 56.287 0.248 0.000 1.050 197 K CB 0.174 32.785 32.500 0.184 0.000 0.889 197 K HN 0.765 nan 8.250 nan 0.000 0.484 198 G N 2.885 111.647 108.800 -0.064 0.000 2.195 198 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 198 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 198 G C -0.263 174.415 174.900 -0.370 0.000 0.984 198 G CA 0.242 45.203 45.100 -0.231 0.000 0.633 198 G HN 0.810 nan 8.290 nan 0.000 0.525 199 D N 0.976 121.246 120.400 -0.218 0.000 2.177 199 D HA 0.476 5.115 4.640 -0.000 0.000 0.247 199 D C -0.074 176.078 176.300 -0.246 0.000 1.063 199 D CA 0.263 54.115 54.000 -0.247 0.000 0.867 199 D CB 1.146 41.846 40.800 -0.167 0.000 1.168 199 D HN 0.237 nan 8.370 nan 0.000 0.445 200 D N 0.807 121.014 120.400 -0.322 0.000 2.720 200 D HA 0.021 4.661 4.640 -0.000 0.000 0.285 200 D C 0.911 177.032 176.300 -0.299 0.000 1.359 200 D CA -0.372 53.489 54.000 -0.230 0.000 0.818 200 D CB 0.416 41.147 40.800 -0.114 0.000 1.108 200 D HN 0.270 nan 8.370 nan 0.000 0.474 201 T N -3.824 110.475 114.554 -0.425 0.000 3.086 201 T HA 0.081 4.431 4.350 -0.000 0.000 0.250 201 T C 0.176 174.745 174.700 -0.217 0.000 1.074 201 T CA -0.260 61.525 62.100 -0.525 0.000 0.988 201 T CB -0.262 67.984 68.868 -1.037 0.000 0.988 201 T HN 0.002 nan 8.240 nan 0.000 0.530 202 D N 0.878 121.218 120.400 -0.100 0.000 2.739 202 D HA -0.139 4.500 4.640 -0.000 0.000 0.240 202 D C -0.114 176.212 176.300 0.044 0.000 1.114 202 D CA 0.950 54.953 54.000 0.004 0.000 0.695 202 D CB -2.092 38.749 40.800 0.068 0.000 1.078 202 D HN 0.583 nan 8.370 nan 0.000 0.434 203 S N -0.995 114.718 115.700 0.022 0.000 3.797 203 S HA -0.257 4.213 4.470 -0.000 0.000 0.374 203 S C 0.307 175.001 174.600 0.158 0.000 0.970 203 S CA 0.558 58.810 58.200 0.088 0.000 1.177 203 S CB -1.441 61.836 63.200 0.130 0.000 0.891 203 S HN 0.590 nan 8.310 nan 0.000 0.491 204 H N 0.569 119.661 119.070 0.036 0.000 3.064 204 H HA -0.015 4.541 4.556 -0.000 0.000 0.329 204 H C 1.844 177.195 175.328 0.038 0.000 1.020 204 H CA 0.840 56.912 56.048 0.040 0.000 1.402 204 H CB 0.568 30.358 29.762 0.047 0.000 1.379 204 H HN 0.373 nan 8.280 nan 0.000 0.594 205 T N 1.348 115.974 114.554 0.120 0.000 2.881 205 T HA -0.166 4.184 4.350 -0.000 0.000 0.270 205 T C 1.601 176.326 174.700 0.042 0.000 1.068 205 T CA 1.473 63.639 62.100 0.108 0.000 1.131 205 T CB -0.251 68.639 68.868 0.036 0.000 0.871 205 T HN 0.754 nan 8.240 nan 0.000 0.479 206 D N 0.807 121.214 120.400 0.012 0.000 2.392 206 D HA -0.055 4.585 4.640 -0.000 0.000 0.228 206 D C 1.550 177.799 176.300 -0.087 0.000 1.003 206 D CA 1.284 55.239 54.000 -0.075 0.000 0.917 206 D CB -0.681 40.147 40.800 0.047 0.000 0.890 206 D HN 0.573 nan 8.370 nan 0.000 0.532 207 T N -3.704 110.846 114.554 -0.006 0.000 3.043 207 T HA 0.332 4.682 4.350 -0.000 0.000 0.272 207 T C 1.435 176.124 174.700 -0.020 0.000 0.990 207 T CA -0.352 61.730 62.100 -0.029 0.000 0.897 207 T CB -0.078 68.775 68.868 -0.025 0.000 1.111 207 T HN 0.157 nan 8.240 nan 0.000 0.529 208 L N -0.063 121.173 121.223 0.021 0.000 2.678 208 L HA 0.750 5.090 4.340 -0.000 0.000 0.211 208 L C 0.575 177.462 176.870 0.029 0.000 1.043 208 L CA -0.037 54.827 54.840 0.040 0.000 0.881 208 L CB 0.557 42.694 42.059 0.130 0.000 1.361 208 L HN 0.322 nan 8.230 nan 0.000 0.484 209 A N 0.548 123.385 122.820 0.029 0.000 2.437 209 A HA 0.791 5.111 4.320 -0.000 0.000 0.293 209 A C -0.993 176.550 177.584 -0.069 0.000 1.038 209 A CA -0.389 51.637 52.037 -0.018 0.000 0.708 209 A CB 1.440 20.345 19.000 -0.159 0.000 1.251 209 A HN 0.129 nan 8.150 nan 0.000 0.409 210 R N 0.590 121.045 120.500 -0.075 0.000 2.799 210 R HA 0.536 4.876 4.340 -0.000 0.000 0.270 210 R C -1.525 174.763 176.300 -0.021 0.000 1.010 210 R CA -0.734 55.297 56.100 -0.115 0.000 0.916 210 R CB 1.762 31.989 30.300 -0.121 0.000 1.228 210 R HN 0.600 nan 8.270 nan 0.000 0.469 211 F N 1.679 121.730 119.950 0.169 0.000 2.421 211 F HA 0.112 4.639 4.527 -0.000 0.000 0.358 211 F C 1.368 177.381 175.800 0.354 0.000 1.115 211 F CA -0.427 57.721 58.000 0.246 0.000 1.160 211 F CB 1.096 40.277 39.000 0.301 0.000 1.123 211 F HN 0.355 nan 8.300 nan 0.000 0.508 212 L N 2.881 124.366 121.223 0.437 0.000 2.209 212 L HA 0.126 4.465 4.340 -0.000 0.000 0.207 212 L C -0.033 176.887 176.870 0.083 0.000 1.094 212 L CA 1.383 56.362 54.840 0.233 0.000 0.790 212 L CB -0.406 41.680 42.059 0.044 0.000 0.932 212 L HN 0.754 nan 8.230 nan 0.000 0.447 213 D N -5.057 115.349 120.400 0.009 0.000 2.725 213 D HA 0.105 4.745 4.640 -0.000 0.000 0.292 213 D C 0.437 176.607 176.300 -0.216 0.000 1.288 213 D CA -0.686 52.977 54.000 -0.563 0.000 0.784 213 D CB 0.363 40.868 40.800 -0.491 0.000 1.308 213 D HN -0.377 nan 8.370 nan 0.000 0.429 214 K N -0.319 119.870 120.400 -0.352 0.000 2.144 214 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 214 K C 0.126 176.718 176.600 -0.014 0.000 1.047 214 K CA 1.987 58.217 56.287 -0.096 0.000 0.927 214 K CB -0.429 32.022 32.500 -0.082 0.000 0.716 214 K HN 0.576 nan 8.250 nan 0.000 0.454 215 D N -0.625 119.773 120.400 -0.002 0.000 2.398 215 D HA 0.040 4.680 4.640 -0.000 0.000 0.210 215 D C -0.035 176.392 176.300 0.212 0.000 1.094 215 D CA 0.166 54.183 54.000 0.028 0.000 0.839 215 D CB 0.748 41.522 40.800 -0.044 0.000 0.963 215 D HN 0.069 nan 8.370 nan 0.000 0.506 216 T N 1.099 115.814 114.554 0.269 0.000 2.856 216 T HA 0.563 4.913 4.350 -0.000 0.000 0.283 216 T C 0.129 175.063 174.700 0.390 0.000 1.008 216 T CA -0.438 61.833 62.100 0.285 0.000 0.997 216 T CB 2.327 71.263 68.868 0.113 0.000 0.992 216 T HN -0.121 nan 8.240 nan 0.000 0.454 217 I N 2.596 123.343 120.570 0.295 0.000 2.418 217 I HA 0.404 4.574 4.170 -0.000 0.000 0.287 217 I C -0.634 175.589 176.117 0.178 0.000 1.008 217 I CA -1.008 60.405 61.300 0.187 0.000 1.104 217 I CB 1.857 39.883 38.000 0.043 0.000 1.264 217 I HN 0.290 nan 8.210 nan 0.000 0.438 218 V N 7.338 127.349 119.914 0.161 0.000 2.472 218 V HA 0.470 4.590 4.120 -0.000 0.000 0.290 218 V C -0.731 175.464 176.094 0.169 0.000 1.037 218 V CA -0.475 61.898 62.300 0.123 0.000 0.908 218 V CB 1.287 33.203 31.823 0.154 0.000 0.985 218 V HN 0.661 nan 8.190 nan 0.000 0.454 219 Y N 0.861 121.143 120.300 -0.030 0.000 2.625 219 Y HA 0.753 5.303 4.550 -0.000 0.000 0.338 219 Y C -0.262 175.606 175.900 -0.053 0.000 1.123 219 Y CA -1.194 56.864 58.100 -0.070 0.000 1.046 219 Y CB 1.227 39.601 38.460 -0.143 0.000 1.299 219 Y HN 0.378 nan 8.280 nan 0.000 0.464 220 S N 1.296 117.021 115.700 0.041 0.000 2.545 220 S HA 0.795 5.265 4.470 -0.000 0.000 0.275 220 S C -0.254 174.342 174.600 -0.007 0.000 1.299 220 S CA -0.019 58.157 58.200 -0.039 0.000 1.048 220 S CB 0.878 64.043 63.200 -0.059 0.000 0.938 220 S HN 0.961 nan 8.310 nan 0.000 0.496 221 A N 1.129 123.905 122.820 -0.073 0.000 2.532 221 A HA 0.846 5.166 4.320 -0.000 0.000 0.290 221 A C -1.011 176.560 177.584 -0.021 0.000 1.143 221 A CA -0.735 51.285 52.037 -0.028 0.000 0.728 221 A CB 1.476 20.444 19.000 -0.053 0.000 1.317 221 A HN 0.942 nan 8.150 nan 0.000 0.414 222 C N 0.140 119.455 119.300 0.026 0.000 2.752 222 C HA 0.678 5.138 4.460 -0.000 0.000 0.360 222 C C 0.142 175.256 174.990 0.206 0.000 1.081 222 C CA -0.406 58.667 59.018 0.091 0.000 1.272 222 C CB 1.066 28.875 27.740 0.116 0.000 1.754 222 C HN 0.887 nan 8.230 nan 0.000 0.483 223 E N 1.408 121.712 120.200 0.173 0.000 2.415 223 E HA 0.064 4.414 4.350 -0.000 0.000 0.197 223 E C 0.069 176.734 176.600 0.108 0.000 1.007 223 E CA 0.434 56.959 56.400 0.208 0.000 0.890 223 E CB 0.041 29.802 29.700 0.101 0.000 0.891 223 E HN 0.838 nan 8.360 nan 0.000 0.496 224 D N 1.745 122.188 120.400 0.071 0.000 2.357 224 D HA -0.017 4.622 4.640 -0.000 0.000 0.265 224 D C 0.680 176.888 176.300 -0.154 0.000 1.334 224 D CA 0.205 54.187 54.000 -0.030 0.000 0.984 224 D CB 0.382 41.191 40.800 0.014 0.000 1.077 224 D HN -0.172 nan 8.370 nan 0.000 0.514 225 K N 2.410 122.539 120.400 -0.452 0.000 2.519 225 K HA -0.077 4.243 4.320 -0.000 0.000 0.196 225 K C 0.755 177.175 176.600 -0.301 0.000 1.041 225 K CA 0.442 56.249 56.287 -0.801 0.000 0.954 225 K CB 0.128 32.147 32.500 -0.803 0.000 0.774 225 K HN 0.409 nan 8.250 nan 0.000 0.480 226 N N 1.075 119.685 118.700 -0.149 0.000 2.373 226 N HA -0.050 4.689 4.740 -0.000 0.000 0.181 226 N C -0.084 175.421 175.510 -0.007 0.000 1.082 226 N CA 0.377 53.390 53.050 -0.061 0.000 0.885 226 N CB 0.199 38.660 38.487 -0.042 0.000 0.977 226 N HN 0.218 nan 8.380 nan 0.000 0.462 227 D N 0.852 121.264 120.400 0.020 0.000 2.304 227 D HA -0.001 4.639 4.640 -0.000 0.000 0.247 227 D C 1.263 177.594 176.300 0.052 0.000 1.089 227 D CA -0.219 53.814 54.000 0.054 0.000 0.910 227 D CB 1.211 42.074 40.800 0.105 0.000 1.199 227 D HN 0.182 nan 8.370 nan 0.000 0.426 228 E N 2.011 122.191 120.200 -0.034 0.000 2.409 228 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 228 E C 0.623 177.173 176.600 -0.082 0.000 1.024 228 E CA 1.022 57.385 56.400 -0.062 0.000 0.861 228 E CB -0.063 29.569 29.700 -0.114 0.000 0.788 228 E HN 0.541 nan 8.360 nan 0.000 0.521 229 H N -0.877 118.215 119.070 0.038 0.000 2.497 229 H HA -0.029 4.527 4.556 -0.000 0.000 0.282 229 H C 1.310 176.643 175.328 0.008 0.000 1.003 229 H CA 0.889 56.881 56.048 -0.093 0.000 1.307 229 H CB -0.292 29.347 29.762 -0.204 0.000 1.437 229 H HN 0.244 nan 8.280 nan 0.000 0.544 230 Y N 2.553 122.898 120.300 0.075 0.000 1.997 230 Y HA -0.376 4.174 4.550 -0.000 0.000 0.265 230 Y C 2.450 178.371 175.900 0.036 0.000 1.193 230 Y CA 2.547 60.673 58.100 0.044 0.000 1.106 230 Y CB -0.620 37.858 38.460 0.029 0.000 0.940 230 Y HN 0.053 nan 8.280 nan 0.000 0.494 231 T N 0.590 115.191 114.554 0.079 0.000 2.652 231 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 231 T C 2.080 176.743 174.700 -0.061 0.000 1.039 231 T CA 1.899 63.986 62.100 -0.021 0.000 1.153 231 T CB -1.016 67.906 68.868 0.091 0.000 0.863 231 T HN 0.533 nan 8.240 nan 0.000 0.428 232 A N 1.209 124.075 122.820 0.076 0.000 1.877 232 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 232 A C 2.336 179.943 177.584 0.039 0.000 1.186 232 A CA 1.305 53.431 52.037 0.150 0.000 0.620 232 A CB -0.942 18.290 19.000 0.387 0.000 0.822 232 A HN 0.485 nan 8.150 nan 0.000 0.443 233 L N -0.973 120.233 121.223 -0.028 0.000 2.191 233 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 233 L C 2.462 179.249 176.870 -0.139 0.000 1.103 233 L CA 1.011 55.808 54.840 -0.071 0.000 0.769 233 L CB -0.368 41.649 42.059 -0.070 0.000 0.908 233 L HN 0.231 nan 8.230 nan 0.000 0.438 234 K N 0.562 120.819 120.400 -0.238 0.000 2.103 234 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 234 K C 0.968 177.419 176.600 -0.248 0.000 1.052 234 K CA 0.772 56.886 56.287 -0.289 0.000 0.945 234 K CB -0.060 32.166 32.500 -0.456 0.000 0.722 234 K HN 0.321 nan 8.250 nan 0.000 0.443 238 E N 1.385 121.410 120.200 -0.292 0.000 2.107 238 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 238 E C 1.265 177.705 176.600 -0.265 0.000 0.982 238 E CA 1.235 57.494 56.400 -0.235 0.000 0.809 238 E CB 0.164 29.751 29.700 -0.188 0.000 0.756 238 E HN 0.473 nan 8.360 nan 0.000 0.459 239 E N 0.704 120.729 120.200 -0.292 0.000 2.106 239 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 239 E C 2.277 178.451 176.600 -0.709 0.000 0.984 239 E CA 0.497 56.695 56.400 -0.336 0.000 0.806 239 E CB -0.088 29.509 29.700 -0.171 0.000 0.750 239 E HN 0.186 nan 8.360 nan 0.000 0.458 240 L N 0.876 121.642 121.223 -0.763 0.000 2.131 240 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 240 L C 2.277 178.790 176.870 -0.595 0.000 1.092 240 L CA 1.042 55.321 54.840 -0.935 0.000 0.759 240 L CB -0.270 41.344 42.059 -0.741 0.000 0.903 240 L HN 0.017 nan 8.230 nan 0.000 0.435 241 K N -0.354 119.811 120.400 -0.393 0.000 2.362 241 K HA -0.111 4.209 4.320 -0.000 0.000 0.200 241 K C 2.007 178.547 176.600 -0.100 0.000 1.046 241 K CA 1.615 57.792 56.287 -0.184 0.000 0.952 241 K CB -0.094 32.318 32.500 -0.147 0.000 0.753 241 K HN 0.451 nan 8.250 nan 0.000 0.466 242 T N -1.769 112.681 114.554 -0.173 0.000 3.088 242 T HA 0.060 4.410 4.350 -0.000 0.000 0.259 242 T C 0.668 175.464 174.700 0.160 0.000 1.122 242 T CA -0.182 61.902 62.100 -0.026 0.000 1.095 242 T CB -0.273 68.571 68.868 -0.040 0.000 0.930 242 T HN -0.050 nan 8.240 nan 0.000 0.508 243 F N 1.753 121.757 119.950 0.089 0.000 2.506 243 F HA 0.466 4.993 4.527 -0.000 0.000 0.351 243 F C 0.735 176.713 175.800 0.298 0.000 1.136 243 F CA -0.847 57.251 58.000 0.163 0.000 1.298 243 F CB 0.617 39.655 39.000 0.064 0.000 1.145 243 F HN -0.049 nan 8.300 nan 0.000 0.593 244 K N 2.705 123.417 120.400 0.519 0.000 2.468 244 K HA 0.290 4.610 4.320 -0.000 0.000 0.252 244 K C -0.662 176.108 176.600 0.283 0.000 0.932 244 K CA -0.874 55.606 56.287 0.322 0.000 0.794 244 K CB 2.074 34.680 32.500 0.177 0.000 1.241 244 K HN 0.354 nan 8.250 nan 0.000 0.428 245 K N 1.458 121.818 120.400 -0.067 0.000 2.159 245 K HA 0.109 4.428 4.320 -0.000 0.000 0.242 245 K C 0.843 177.445 176.600 0.004 0.000 1.043 245 K CA -0.094 56.108 56.287 -0.142 0.000 0.856 245 K CB 0.262 32.531 32.500 -0.384 0.000 1.072 245 K HN 0.436 nan 8.250 nan 0.000 0.514 246 L N 1.203 122.426 121.223 -0.000 0.000 2.465 246 L HA -0.137 4.203 4.340 -0.000 0.000 0.224 246 L C 1.321 178.188 176.870 -0.005 0.000 1.145 246 L CA 0.801 55.648 54.840 0.011 0.000 0.834 246 L CB -0.417 41.646 42.059 0.006 0.000 0.944 246 L HN 0.675 nan 8.230 nan 0.000 0.451 247 D N -1.729 118.654 120.400 -0.029 0.000 2.342 247 D HA -0.055 4.585 4.640 -0.000 0.000 0.221 247 D C 0.734 177.023 176.300 -0.019 0.000 1.101 247 D CA -0.053 53.931 54.000 -0.026 0.000 0.837 247 D CB 0.238 41.012 40.800 -0.042 0.000 0.938 247 D HN -0.089 nan 8.370 nan 0.000 0.508 248 K N -0.617 119.778 120.400 -0.007 0.000 3.547 248 K HA -0.141 4.179 4.320 -0.000 0.000 0.309 248 K C 0.265 176.865 176.600 0.002 0.000 1.324 248 K CA 1.339 57.633 56.287 0.011 0.000 0.988 248 K CB -3.037 29.472 32.500 0.016 0.000 1.261 248 K HN 0.621 nan 8.250 nan 0.000 0.444 249 T N -0.211 114.322 114.554 -0.036 0.000 2.909 249 T HA 0.537 4.886 4.350 -0.000 0.000 0.286 249 T C -2.169 172.492 174.700 -0.064 0.000 1.002 249 T CA -1.677 60.396 62.100 -0.045 0.000 1.074 249 T CB 2.395 71.222 68.868 -0.068 0.000 0.984 249 T HN -0.116 nan 8.240 nan 0.000 0.495 250 P HA 0.165 nan 4.420 nan 0.000 0.272 250 P C -0.906 176.389 177.300 -0.009 0.000 1.240 250 P CA -0.456 62.674 63.100 0.049 0.000 0.791 250 P CB 0.408 32.149 31.700 0.068 0.000 0.978 251 Y N -0.395 119.970 120.300 0.108 0.000 2.354 251 Y HA 0.261 4.811 4.550 -0.000 0.000 0.322 251 Y C 1.481 177.435 175.900 0.089 0.000 1.253 251 Y CA -0.064 58.109 58.100 0.122 0.000 1.272 251 Y CB 0.995 39.567 38.460 0.186 0.000 1.255 251 Y HN 0.236 nan 8.280 nan 0.000 0.500 252 K N 3.567 124.114 120.400 0.245 0.000 2.285 252 K HA 0.367 4.687 4.320 -0.000 0.000 0.286 252 K C -1.499 175.206 176.600 0.175 0.000 1.072 252 K CA -0.179 56.201 56.287 0.156 0.000 0.913 252 K CB 0.085 32.650 32.500 0.108 0.000 1.067 252 K HN 0.643 nan 8.250 nan 0.000 0.479 253 L N 6.550 127.863 121.223 0.151 0.000 2.295 253 L HA 0.458 4.798 4.340 -0.000 0.000 0.285 253 L C -0.182 176.776 176.870 0.146 0.000 1.035 253 L CA -0.790 54.180 54.840 0.216 0.000 0.806 253 L CB 1.258 43.456 42.059 0.232 0.000 1.214 253 L HN 0.569 nan 8.230 nan 0.000 0.426 254 I N 5.354 125.960 120.570 0.061 0.000 2.448 254 I HA 0.307 4.477 4.170 -0.000 0.000 0.281 254 I C -2.268 173.551 176.117 -0.496 0.000 1.027 254 I CA -1.832 59.341 61.300 -0.212 0.000 1.111 254 I CB 2.058 39.843 38.000 -0.359 0.000 1.236 254 I HN 0.330 nan 8.210 nan 0.000 0.452 255 P HA 0.312 nan 4.420 nan 0.000 0.279 255 P C -1.057 175.954 177.300 -0.482 0.000 1.239 255 P CA -0.289 62.224 63.100 -0.978 0.000 0.789 255 P CB 1.608 32.959 31.700 -0.581 0.000 0.933 256 L N 2.579 123.556 121.223 -0.410 0.000 2.377 256 L HA 0.333 4.673 4.340 -0.000 0.000 0.270 256 L C 0.635 177.439 176.870 -0.110 0.000 0.991 256 L CA -0.579 54.142 54.840 -0.197 0.000 0.851 256 L CB 1.510 43.519 42.059 -0.084 0.000 1.218 256 L HN 0.289 nan 8.230 nan 0.000 0.420 257 E N 3.940 124.081 120.200 -0.099 0.000 2.415 257 E HA 0.135 4.484 4.350 -0.000 0.000 0.263 257 E C -0.005 176.636 176.600 0.069 0.000 0.995 257 E CA -0.189 56.192 56.400 -0.033 0.000 0.915 257 E CB 1.240 30.919 29.700 -0.034 0.000 0.951 257 E HN 0.473 nan 8.360 nan 0.000 0.449 258 I N 1.159 121.753 120.570 0.041 0.000 2.692 258 I HA 0.208 4.377 4.170 -0.000 0.000 0.284 258 I C -1.850 174.316 176.117 0.082 0.000 1.159 258 I CA -1.973 59.346 61.300 0.032 0.000 1.423 258 I CB 0.052 37.963 38.000 -0.149 0.000 1.380 258 I HN 0.291 nan 8.210 nan 0.000 0.580 259 P HA 0.023 nan 4.420 nan 0.000 0.272 259 P C -0.763 176.532 177.300 -0.007 0.000 1.254 259 P CA -0.350 62.806 63.100 0.093 0.000 0.795 259 P CB 0.525 32.212 31.700 -0.021 0.000 1.022 260 K N 0.398 120.813 120.400 0.025 0.000 2.414 260 K HA 0.284 4.604 4.320 -0.000 0.000 0.272 260 K C 0.124 176.706 176.600 -0.031 0.000 0.993 260 K CA 0.058 56.357 56.287 0.020 0.000 0.964 260 K CB -0.539 31.991 32.500 0.050 0.000 0.925 260 K HN 0.558 nan 8.250 nan 0.000 0.487 261 A N 4.191 126.997 122.820 -0.023 0.000 2.587 261 A HA 0.145 4.465 4.320 -0.000 0.000 0.233 261 A C -0.124 177.347 177.584 -0.189 0.000 1.049 261 A CA 0.548 52.502 52.037 -0.140 0.000 0.754 261 A CB -0.480 18.490 19.000 -0.049 0.000 0.977 261 A HN 0.653 nan 8.150 nan 0.000 0.509 262 I N 1.161 121.478 120.570 -0.421 0.000 2.608 262 I HA 0.582 4.752 4.170 -0.000 0.000 0.295 262 I C -0.929 174.878 176.117 -0.518 0.000 1.049 262 I CA -0.294 60.845 61.300 -0.269 0.000 1.063 262 I CB 1.896 39.800 38.000 -0.160 0.000 1.248 262 I HN 0.589 nan 8.210 nan 0.000 0.424 263 F N 2.091 122.056 119.950 0.026 0.000 2.611 263 F HA 0.434 4.960 4.527 -0.000 0.000 0.324 263 F C -0.100 175.722 175.800 0.037 0.000 1.061 263 F CA -0.761 57.257 58.000 0.030 0.000 0.954 263 F CB 1.356 40.371 39.000 0.025 0.000 1.301 263 F HN 0.456 nan 8.300 nan 0.000 0.482 264 D N -1.036 119.507 120.400 0.239 0.000 2.549 264 D HA 0.184 4.824 4.640 -0.000 0.000 0.270 264 D C 0.839 177.216 176.300 0.128 0.000 1.181 264 D CA -0.589 53.497 54.000 0.144 0.000 1.070 264 D CB 0.207 41.065 40.800 0.097 0.000 1.154 264 D HN 0.571 nan 8.370 nan 0.000 0.602 265 E N 0.044 120.296 120.200 0.088 0.000 2.273 265 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 265 E C 0.113 176.749 176.600 0.060 0.000 1.002 265 E CA 1.164 57.606 56.400 0.070 0.000 0.828 265 E CB -0.719 29.019 29.700 0.063 0.000 0.747 265 E HN 0.416 nan 8.360 nan 0.000 0.491 266 N N 0.840 119.580 118.700 0.068 0.000 2.251 266 N HA 0.004 4.744 4.740 -0.000 0.000 0.217 266 N C -0.490 175.062 175.510 0.070 0.000 1.124 266 N CA -0.024 53.060 53.050 0.057 0.000 0.843 266 N CB 0.503 39.020 38.487 0.050 0.000 1.024 266 N HN -0.019 nan 8.380 nan 0.000 0.501 267 Q N -0.494 119.362 119.800 0.093 0.000 2.481 267 Q HA -0.194 4.145 4.340 -0.000 0.000 0.272 267 Q C -0.868 175.306 176.000 0.289 0.000 1.157 267 Q CA 0.871 56.731 55.803 0.095 0.000 0.935 267 Q CB -1.672 27.023 28.738 -0.073 0.000 1.338 267 Q HN 0.483 nan 8.270 nan 0.000 0.494 268 Q N 0.313 120.292 119.800 0.298 0.000 2.274 268 Q HA 0.347 4.687 4.340 -0.000 0.000 0.256 268 Q C 0.392 176.533 176.000 0.235 0.000 0.927 268 Q CA -0.319 55.637 55.803 0.256 0.000 0.939 268 Q CB 1.243 30.070 28.738 0.147 0.000 1.201 268 Q HN 0.229 nan 8.270 nan 0.000 0.426 269 R N 2.536 123.096 120.500 0.101 0.000 2.590 269 R HA 0.228 4.568 4.340 -0.000 0.000 0.274 269 R C -0.492 175.699 176.300 -0.183 0.000 1.061 269 R CA 0.012 55.902 56.100 -0.351 0.000 1.081 269 R CB 0.371 30.474 30.300 -0.328 0.000 0.984 269 R HN 0.508 nan 8.270 nan 0.000 0.448 270 L N 6.158 127.241 121.223 -0.232 0.000 2.334 270 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 270 L C -1.733 175.039 176.870 -0.162 0.000 1.036 270 L CA -2.259 52.521 54.840 -0.101 0.000 0.807 270 L CB 1.948 43.971 42.059 -0.060 0.000 1.231 270 L HN 0.621 nan 8.230 nan 0.000 0.438 271 P HA 0.137 nan 4.420 nan 0.000 0.225 271 P C -0.537 176.611 177.300 -0.253 0.000 1.813 271 P CA -0.127 62.864 63.100 -0.183 0.000 1.013 271 P CB 0.363 31.972 31.700 -0.151 0.000 1.961 272 A N 1.726 124.304 122.820 -0.402 0.000 2.401 272 A HA 0.559 4.879 4.320 -0.000 0.000 0.259 272 A C 0.334 177.550 177.584 -0.613 0.000 1.103 272 A CA 0.094 51.690 52.037 -0.734 0.000 0.789 272 A CB 0.238 18.462 19.000 -1.292 0.000 1.035 272 A HN 0.374 nan 8.150 nan 0.000 0.491 273 T N 0.751 115.007 114.554 -0.496 0.000 3.012 273 T HA 0.460 4.810 4.350 -0.000 0.000 0.330 273 T C -0.519 174.106 174.700 -0.126 0.000 1.321 273 T CA -0.347 61.591 62.100 -0.271 0.000 1.067 273 T CB 0.494 69.275 68.868 -0.146 0.000 1.235 273 T HN 0.426 nan 8.240 nan 0.000 0.479 274 Y N 2.516 122.880 120.300 0.108 0.000 2.482 274 Y HA 0.206 4.756 4.550 -0.000 0.000 0.270 274 Y C 2.231 178.249 175.900 0.196 0.000 1.152 274 Y CA 0.069 58.277 58.100 0.180 0.000 1.292 274 Y CB 0.261 38.797 38.460 0.127 0.000 1.070 274 Y HN 0.479 nan 8.280 nan 0.000 0.528 275 V N -0.102 119.937 119.914 0.207 0.000 2.809 275 V HA -0.224 3.895 4.120 -0.000 0.000 0.256 275 V C 0.975 176.945 176.094 -0.208 0.000 1.080 275 V CA 1.276 63.643 62.300 0.110 0.000 1.102 275 V CB -0.484 31.343 31.823 0.007 0.000 0.705 275 V HN 0.333 nan 8.190 nan 0.000 0.475 276 N N 1.119 119.761 118.700 -0.097 0.000 3.111 276 N HA 0.129 4.869 4.740 -0.000 0.000 0.302 276 N C -0.099 175.368 175.510 -0.071 0.000 1.317 276 N CA -0.230 52.730 53.050 -0.149 0.000 1.151 276 N CB -0.440 38.051 38.487 0.006 0.000 1.456 276 N HN 0.533 nan 8.380 nan 0.000 0.547 277 F N -0.840 119.110 119.950 0.000 0.000 2.321 277 F HA 0.586 5.113 4.527 -0.000 0.000 0.318 277 F C -0.200 175.632 175.800 0.054 0.000 1.129 277 F CA -1.411 56.609 58.000 0.032 0.000 1.074 277 F CB 0.455 39.471 39.000 0.027 0.000 1.432 277 F HN -0.145 nan 8.300 nan 0.000 0.502 278 L N 1.710 123.220 121.223 0.480 0.000 2.441 278 L HA 0.461 4.801 4.340 -0.000 0.000 0.270 278 L C -1.588 175.491 176.870 0.347 0.000 0.973 278 L CA -0.731 54.336 54.840 0.379 0.000 0.842 278 L CB 1.485 43.693 42.059 0.248 0.000 1.239 278 L HN 0.649 nan 8.230 nan 0.000 0.406 279 L N 5.323 126.762 121.223 0.360 0.000 2.342 279 L HA 0.229 4.569 4.340 -0.000 0.000 0.285 279 L C -0.188 176.784 176.870 0.169 0.000 1.095 279 L CA -0.014 54.978 54.840 0.254 0.000 0.843 279 L CB 0.797 43.053 42.059 0.328 0.000 1.201 279 L HN 0.606 nan 8.230 nan 0.000 0.445 280 C N 5.831 125.191 119.300 0.100 0.000 2.621 280 C HA 0.359 4.819 4.460 -0.000 0.000 0.272 280 C C 0.887 175.908 174.990 0.053 0.000 1.119 280 C CA -0.581 58.484 59.018 0.078 0.000 1.593 280 C CB -1.775 26.015 27.740 0.085 0.000 1.749 280 C HN 1.041 nan 8.230 nan 0.000 0.420 281 N N 2.370 121.117 118.700 0.078 0.000 2.255 281 N HA -0.230 4.510 4.740 -0.000 0.000 0.167 281 N C 0.749 176.285 175.510 0.044 0.000 0.511 281 N CA 2.459 55.555 53.050 0.077 0.000 1.462 281 N CB -0.949 37.590 38.487 0.087 0.000 1.370 281 N HN 0.870 nan 8.380 nan 0.000 0.407 282 D N 1.493 121.904 120.400 0.019 0.000 2.339 282 D HA 0.388 5.028 4.640 -0.000 0.000 0.217 282 D C 0.188 176.418 176.300 -0.116 0.000 1.050 282 D CA 0.726 54.718 54.000 -0.014 0.000 0.856 282 D CB 0.109 40.928 40.800 0.032 0.000 0.922 282 D HN 0.619 nan 8.370 nan 0.000 0.518 283 A N 0.355 123.042 122.820 -0.222 0.000 2.475 283 A HA 0.561 4.881 4.320 -0.000 0.000 0.301 283 A C -1.583 175.890 177.584 -0.184 0.000 1.059 283 A CA -0.890 50.945 52.037 -0.336 0.000 0.710 283 A CB 1.739 20.183 19.000 -0.928 0.000 1.288 283 A HN 0.146 nan 8.150 nan 0.000 0.408 284 L N 3.157 124.301 121.223 -0.132 0.000 2.283 284 L HA 0.567 4.907 4.340 -0.000 0.000 0.281 284 L C -0.979 175.868 176.870 -0.039 0.000 1.033 284 L CA -0.196 54.600 54.840 -0.073 0.000 0.848 284 L CB 0.113 42.096 42.059 -0.126 0.000 1.226 284 L HN 0.534 nan 8.230 nan 0.000 0.429 285 I N 5.886 126.472 120.570 0.027 0.000 2.363 285 I HA 0.264 4.433 4.170 -0.000 0.000 0.292 285 I C -0.362 175.827 176.117 0.119 0.000 1.075 285 I CA -0.393 60.944 61.300 0.061 0.000 1.333 285 I CB 0.846 38.896 38.000 0.083 0.000 1.415 285 I HN 0.259 nan 8.210 nan 0.000 0.502 286 V N 8.325 128.295 119.914 0.093 0.000 2.513 286 V HA 0.383 4.503 4.120 -0.000 0.000 0.299 286 V C -2.248 173.902 176.094 0.094 0.000 1.035 286 V CA -2.024 60.364 62.300 0.147 0.000 0.889 286 V CB 1.737 33.639 31.823 0.131 0.000 0.988 286 V HN 0.542 nan 8.190 nan 0.000 0.440 287 P HA 0.317 nan 4.420 nan 0.000 0.275 287 P C -0.472 176.714 177.300 -0.190 0.000 1.227 287 P CA 0.033 63.048 63.100 -0.142 0.000 0.781 287 P CB 0.562 32.160 31.700 -0.170 0.000 0.906 288 T N -0.685 113.628 114.554 -0.402 0.000 2.906 288 T HA 0.519 4.869 4.350 -0.000 0.000 0.295 288 T C -0.705 173.646 174.700 -0.582 0.000 1.061 288 T CA -0.433 61.542 62.100 -0.208 0.000 1.000 288 T CB 1.057 69.912 68.868 -0.021 0.000 1.103 288 T HN 0.208 nan 8.240 nan 0.000 0.486 289 Y N 0.778 121.092 120.300 0.024 0.000 2.698 289 Y HA 0.385 4.934 4.550 -0.000 0.000 0.261 289 Y C 1.023 176.941 175.900 0.030 0.000 1.104 289 Y CA -1.037 57.056 58.100 -0.012 0.000 1.145 289 Y CB -0.285 38.127 38.460 -0.080 0.000 1.191 289 Y HN 0.933 nan 8.280 nan 0.000 0.564 290 N N 1.861 120.632 118.700 0.118 0.000 2.727 290 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 290 N C -1.110 174.474 175.510 0.123 0.000 1.048 290 N CA 1.075 54.184 53.050 0.098 0.000 0.714 290 N CB -0.573 37.958 38.487 0.074 0.000 0.959 290 N HN 0.549 nan 8.380 nan 0.000 0.544 291 D N -1.298 119.201 120.400 0.165 0.000 2.350 291 D HA 0.342 4.982 4.640 -0.000 0.000 0.245 291 D C -1.716 174.659 176.300 0.125 0.000 1.036 291 D CA -2.002 52.091 54.000 0.155 0.000 0.848 291 D CB 1.766 42.692 40.800 0.210 0.000 1.307 291 D HN -0.059 nan 8.370 nan 0.000 0.469 292 P HA -0.143 nan 4.420 nan 0.000 0.218 292 P C 1.005 178.330 177.300 0.041 0.000 1.146 292 P CA 1.255 64.388 63.100 0.055 0.000 0.820 292 P CB 0.274 32.000 31.700 0.043 0.000 0.778 293 K N -0.685 119.749 120.400 0.057 0.000 2.366 293 K HA -0.094 4.226 4.320 -0.000 0.000 0.198 293 K C 1.254 177.814 176.600 -0.066 0.000 1.044 293 K CA 0.658 56.941 56.287 -0.006 0.000 0.973 293 K CB -0.185 32.316 32.500 0.002 0.000 0.767 293 K HN -0.012 nan 8.250 nan 0.000 0.475 294 D N 1.214 121.650 120.400 0.060 0.000 2.127 294 D HA -0.235 4.405 4.640 -0.000 0.000 0.190 294 D C 1.779 178.057 176.300 -0.037 0.000 1.000 294 D CA 1.743 55.783 54.000 0.067 0.000 0.839 294 D CB -0.386 40.505 40.800 0.152 0.000 0.955 294 D HN 0.324 nan 8.370 nan 0.000 0.446 295 A N 0.751 123.562 122.820 -0.015 0.000 1.927 295 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 295 A C 2.214 179.762 177.584 -0.060 0.000 1.185 295 A CA 1.534 53.554 52.037 -0.028 0.000 0.639 295 A CB -0.833 18.159 19.000 -0.014 0.000 0.820 295 A HN 0.251 nan 8.150 nan 0.000 0.451 296 L N -0.270 120.904 121.223 -0.082 0.000 2.017 296 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 296 L C 2.206 178.992 176.870 -0.141 0.000 1.073 296 L CA 1.581 56.362 54.840 -0.099 0.000 0.745 296 L CB -0.464 41.535 42.059 -0.100 0.000 0.894 296 L HN 0.347 nan 8.230 nan 0.000 0.432 297 I N -0.718 119.708 120.570 -0.239 0.000 2.118 297 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 297 I C 2.523 178.543 176.117 -0.161 0.000 1.070 297 I CA 1.379 62.497 61.300 -0.304 0.000 1.327 297 I CB -1.247 36.358 38.000 -0.659 0.000 1.034 297 I HN 0.260 nan 8.210 nan 0.000 0.405 298 L N 0.497 121.653 121.223 -0.111 0.000 1.989 298 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 298 L C 2.597 179.432 176.870 -0.059 0.000 1.071 298 L CA 1.747 56.550 54.840 -0.062 0.000 0.749 298 L CB -0.991 41.047 42.059 -0.034 0.000 0.890 298 L HN 0.230 nan 8.230 nan 0.000 0.431 299 E N -0.716 119.449 120.200 -0.059 0.000 2.077 299 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 299 E C 2.141 178.713 176.600 -0.047 0.000 0.989 299 E CA 1.720 58.090 56.400 -0.051 0.000 0.800 299 E CB -0.447 29.224 29.700 -0.048 0.000 0.746 299 E HN 0.499 nan 8.360 nan 0.000 0.452 300 T N 1.810 116.336 114.554 -0.047 0.000 2.720 300 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 300 T C 2.102 176.838 174.700 0.061 0.000 1.037 300 T CA 0.880 62.976 62.100 -0.007 0.000 1.144 300 T CB -0.175 68.670 68.868 -0.038 0.000 0.864 300 T HN 0.105 nan 8.240 nan 0.000 0.444 301 L N 0.230 121.454 121.223 0.001 0.000 2.156 301 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 301 L C 2.558 179.427 176.870 -0.003 0.000 1.095 301 L CA 1.063 55.906 54.840 0.004 0.000 0.770 301 L CB -0.404 41.600 42.059 -0.091 0.000 0.914 301 L HN 0.173 nan 8.230 nan 0.000 0.439 302 K N 0.063 120.441 120.400 -0.037 0.000 2.280 302 K HA -0.188 4.132 4.320 -0.000 0.000 0.202 302 K C 1.554 178.105 176.600 -0.082 0.000 1.047 302 K CA 1.013 57.267 56.287 -0.056 0.000 0.942 302 K CB -0.047 32.419 32.500 -0.055 0.000 0.739 302 K HN 0.397 nan 8.250 nan 0.000 0.457 303 Q N -0.575 119.151 119.800 -0.123 0.000 2.280 303 Q HA 0.008 4.347 4.340 -0.000 0.000 0.202 303 Q C -0.148 175.548 176.000 -0.508 0.000 0.903 303 Q CA 0.337 55.970 55.803 -0.284 0.000 0.948 303 Q CB 0.389 28.928 28.738 -0.332 0.000 1.058 303 Q HN 0.420 nan 8.270 nan 0.000 0.493 304 H N -2.237 116.792 119.070 -0.068 0.000 3.297 304 H HA 0.206 4.762 4.556 -0.000 0.000 0.254 304 H C -0.785 174.494 175.328 -0.082 0.000 1.192 304 H CA -0.049 55.958 56.048 -0.067 0.000 1.058 304 H CB 1.468 31.191 29.762 -0.065 0.000 1.777 304 H HN -0.065 nan 8.280 nan 0.000 0.696 305 T N 0.620 115.170 114.554 -0.007 0.000 3.159 305 T HA 0.150 4.500 4.350 -0.000 0.000 0.343 305 T C -2.330 172.340 174.700 -0.051 0.000 1.364 305 T CA -1.325 60.751 62.100 -0.040 0.000 1.102 305 T CB 1.543 70.374 68.868 -0.062 0.000 1.263 305 T HN -0.077 nan 8.240 nan 0.000 0.477 306 P HA 0.231 nan 4.420 nan 0.000 0.245 306 P C 0.474 177.750 177.300 -0.040 0.000 1.206 306 P CA -0.080 62.994 63.100 -0.042 0.000 0.781 306 P CB 0.245 31.923 31.700 -0.036 0.000 0.994 307 L N 0.539 121.734 121.223 -0.048 0.000 2.452 307 L HA 0.146 4.486 4.340 -0.000 0.000 0.267 307 L C 1.111 177.943 176.870 -0.063 0.000 1.188 307 L CA -0.301 54.506 54.840 -0.054 0.000 0.821 307 L CB 0.199 42.222 42.059 -0.060 0.000 1.102 307 L HN -0.041 nan 8.230 nan 0.000 0.470 308 E N 1.190 121.346 120.200 -0.074 0.000 2.257 308 E HA 0.136 4.486 4.350 -0.000 0.000 0.278 308 E C -1.166 175.384 176.600 -0.083 0.000 1.049 308 E CA -0.470 55.889 56.400 -0.068 0.000 0.876 308 E CB 1.046 30.708 29.700 -0.063 0.000 1.035 308 E HN 0.252 nan 8.360 nan 0.000 0.419 309 V N 7.511 127.389 119.914 -0.060 0.000 2.353 309 V HA 0.236 4.356 4.120 -0.000 0.000 0.264 309 V C 0.208 176.283 176.094 -0.031 0.000 1.049 309 V CA -0.141 62.126 62.300 -0.055 0.000 0.896 309 V CB 0.256 32.046 31.823 -0.054 0.000 1.025 309 V HN 0.540 nan 8.190 nan 0.000 0.475 310 I N 4.036 124.592 120.570 -0.023 0.000 2.433 310 I HA 0.651 4.821 4.170 -0.000 0.000 0.292 310 I C 0.775 176.903 176.117 0.017 0.000 1.001 310 I CA -0.382 60.922 61.300 0.008 0.000 1.119 310 I CB 1.972 39.993 38.000 0.034 0.000 1.289 310 I HN 0.627 nan 8.210 nan 0.000 0.438 311 G N 4.172 112.982 108.800 0.018 0.000 2.389 311 G HA2 0.597 4.557 3.960 -0.000 0.000 0.328 311 G HA3 0.597 4.557 3.960 -0.000 0.000 0.328 311 G C -1.414 173.486 174.900 -0.001 0.000 1.133 311 G CA -0.516 44.594 45.100 0.018 0.000 0.891 311 G HN 0.414 nan 8.290 nan 0.000 0.485 312 V N 1.616 121.513 119.914 -0.028 0.000 2.668 312 V HA 0.408 4.528 4.120 -0.000 0.000 0.304 312 V C -0.953 175.070 176.094 -0.119 0.000 1.071 312 V CA -0.934 61.333 62.300 -0.055 0.000 0.894 312 V CB 1.794 33.592 31.823 -0.043 0.000 1.008 312 V HN 0.875 nan 8.190 nan 0.000 0.425 313 D N 4.694 125.025 120.400 -0.115 0.000 2.487 313 D HA 0.104 4.744 4.640 -0.000 0.000 0.243 313 D C 0.385 176.563 176.300 -0.204 0.000 1.154 313 D CA 0.565 54.469 54.000 -0.161 0.000 0.876 313 D CB 0.637 41.381 40.800 -0.093 0.000 1.161 313 D HN 0.659 nan 8.370 nan 0.000 0.478 314 C N 4.603 123.711 119.300 -0.320 0.000 2.976 314 C HA 0.265 4.725 4.460 -0.000 0.000 0.274 314 C C 1.750 176.682 174.990 -0.096 0.000 1.487 314 C CA -0.777 58.092 59.018 -0.248 0.000 1.789 314 C CB -1.218 26.331 27.740 -0.317 0.000 2.771 314 C HN 0.677 nan 8.230 nan 0.000 0.551 315 N N 1.408 120.080 118.700 -0.045 0.000 2.223 315 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 315 N C 1.679 177.257 175.510 0.114 0.000 1.016 315 N CA 1.488 54.595 53.050 0.095 0.000 0.863 315 N CB 0.072 38.607 38.487 0.080 0.000 0.983 315 N HN 0.497 nan 8.380 nan 0.000 0.429 316 T N 1.674 116.277 114.554 0.083 0.000 2.812 316 T HA 0.075 4.425 4.350 -0.000 0.000 0.264 316 T C 2.183 177.062 174.700 0.299 0.000 1.042 316 T CA 0.328 62.517 62.100 0.148 0.000 1.140 316 T CB -0.011 68.890 68.868 0.055 0.000 0.870 316 T HN 0.115 nan 8.240 nan 0.000 0.445 317 L N 1.336 122.697 121.223 0.230 0.000 1.989 317 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 317 L C 2.502 179.605 176.870 0.389 0.000 1.071 317 L CA 1.476 56.560 54.840 0.407 0.000 0.749 317 L CB -0.717 41.475 42.059 0.221 0.000 0.890 317 L HN 0.378 nan 8.230 nan 0.000 0.431 318 I N -2.715 117.997 120.570 0.236 0.000 2.657 318 I HA -0.257 3.913 4.170 -0.000 0.000 0.261 318 I C 2.151 178.304 176.117 0.060 0.000 1.212 318 I CA 1.279 62.664 61.300 0.142 0.000 1.453 318 I CB -0.581 37.508 38.000 0.147 0.000 1.092 318 I HN 0.199 nan 8.210 nan 0.000 0.452 319 K N 0.727 121.182 120.400 0.091 0.000 2.209 319 K HA -0.097 4.222 4.320 -0.000 0.000 0.204 319 K C 1.402 177.813 176.600 -0.315 0.000 1.048 319 K CA 1.005 57.274 56.287 -0.029 0.000 0.940 319 K CB -0.059 32.487 32.500 0.077 0.000 0.729 319 K HN 0.422 nan 8.250 nan 0.000 0.451 320 Q N 0.073 119.711 119.800 -0.270 0.000 2.201 320 Q HA 0.053 4.392 4.340 -0.000 0.000 0.217 320 Q C -0.949 174.785 176.000 -0.442 0.000 0.860 320 Q CA 0.102 55.607 55.803 -0.498 0.000 0.984 320 Q CB 0.065 28.556 28.738 -0.412 0.000 1.095 320 Q HN 0.446 nan 8.270 nan 0.000 0.477 321 H N -1.819 117.159 119.070 -0.154 0.000 2.819 321 H HA -0.096 4.459 4.556 -0.000 0.000 0.315 321 H C 0.367 175.405 175.328 -0.483 0.000 1.242 321 H CA 0.306 56.182 56.048 -0.287 0.000 1.157 321 H CB -1.346 28.214 29.762 -0.337 0.000 1.451 321 H HN 0.393 nan 8.280 nan 0.000 0.430 322 G N -1.019 107.597 108.800 -0.307 0.000 2.667 322 G HA2 0.499 4.459 3.960 -0.000 0.000 0.294 322 G HA3 0.499 4.459 3.960 -0.000 0.000 0.294 322 G C -1.087 173.774 174.900 -0.066 0.000 1.467 322 G CA 0.089 44.896 45.100 -0.489 0.000 0.852 322 G HN 0.210 nan 8.290 nan 0.000 0.521 323 S N -0.693 115.010 115.700 0.005 0.000 2.786 323 S HA 0.571 5.041 4.470 -0.000 0.000 0.302 323 S C 1.551 176.242 174.600 0.152 0.000 1.080 323 S CA -0.184 58.087 58.200 0.119 0.000 0.925 323 S CB 1.072 64.344 63.200 0.119 0.000 1.325 323 S HN 1.044 nan 8.310 nan 0.000 0.576 324 L N 2.154 123.430 121.223 0.088 0.000 1.951 324 L HA -0.184 4.156 4.340 -0.000 0.000 0.222 324 L C 2.318 179.267 176.870 0.131 0.000 1.078 324 L CA 2.666 57.550 54.840 0.074 0.000 0.778 324 L CB -1.103 40.985 42.059 0.048 0.000 0.893 324 L HN 0.913 nan 8.230 nan 0.000 0.436 325 H N -1.065 118.019 119.070 0.024 0.000 2.357 325 H HA -0.247 4.309 4.556 -0.000 0.000 0.296 325 H C 2.159 177.519 175.328 0.053 0.000 1.108 325 H CA 2.126 58.176 56.048 0.003 0.000 1.273 325 H CB -0.069 29.639 29.762 -0.090 0.000 1.367 325 H HN 0.572 nan 8.280 nan 0.000 0.498 326 C N 0.136 119.502 119.300 0.110 0.000 2.422 326 C HA -0.045 4.415 4.460 -0.000 0.000 0.286 326 C C 2.628 177.809 174.990 0.319 0.000 1.412 326 C CA 0.524 59.633 59.018 0.151 0.000 1.786 326 C CB -0.756 27.042 27.740 0.098 0.000 1.835 326 C HN 0.384 nan 8.230 nan 0.000 0.533 327 V N 0.919 121.008 119.914 0.292 0.000 3.596 327 V HA 0.109 4.229 4.120 -0.000 0.000 0.289 327 V C 1.086 177.227 176.094 0.078 0.000 1.336 327 V CA 1.193 63.652 62.300 0.266 0.000 1.137 327 V CB -0.472 31.504 31.823 0.255 0.000 0.966 327 V HN 0.788 nan 8.190 nan 0.000 0.428 331 L N 1.921 122.932 121.223 -0.354 0.000 2.370 331 L HA 0.686 5.026 4.340 -0.000 0.000 0.266 331 L C -0.996 175.647 176.870 -0.378 0.000 1.002 331 L CA -0.945 53.750 54.840 -0.242 0.000 0.818 331 L CB 1.692 43.736 42.059 -0.025 0.000 1.325 331 L HN 0.675 nan 8.230 nan 0.000 0.418 332 Y N 0.146 120.470 120.300 0.041 0.000 2.730 332 Y HA 0.578 5.128 4.550 -0.000 0.000 0.325 332 Y C -0.468 175.485 175.900 0.089 0.000 1.132 332 Y CA -1.096 57.025 58.100 0.034 0.000 1.206 332 Y CB 1.248 39.696 38.460 -0.019 0.000 1.390 332 Y HN 0.512 nan 8.280 nan 0.000 0.555 333 E N -0.661 119.707 120.200 0.279 0.000 2.378 333 E HA 0.596 4.945 4.350 -0.000 0.000 0.282 333 E C -1.002 175.714 176.600 0.193 0.000 0.910 333 E CA -0.746 55.835 56.400 0.302 0.000 0.816 333 E CB 1.051 30.894 29.700 0.239 0.000 1.359 333 E HN 0.821 nan 8.360 nan 0.000 0.397 334 G N 1.177 110.075 108.800 0.164 0.000 2.524 334 G HA2 0.867 4.826 3.960 -0.000 0.000 0.310 334 G HA3 0.867 4.826 3.960 -0.000 0.000 0.310 334 G C -0.354 174.624 174.900 0.130 0.000 1.279 334 G CA -0.557 44.601 45.100 0.097 0.000 0.974 334 G HN 0.820 nan 8.290 nan 0.000 0.484 335 G N 0.000 108.851 108.800 0.085 0.000 5.446 335 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 335 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 335 G CA 0.000 nan 45.100 nan 0.000 0.502 335 G HN 0.000 nan 8.290 nan 0.000 0.925