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 3pyr_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.546 177.584 -0.064 0.000 1.274 2 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 2 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 3 V N 0.932 120.807 119.914 -0.064 0.000 2.971 3 V HA 0.464 4.584 4.120 -0.001 0.000 0.309 3 V C -0.524 175.515 176.094 -0.091 0.000 1.130 3 V CA -0.802 61.451 62.300 -0.078 0.000 0.964 3 V CB 1.989 33.788 31.823 -0.039 0.000 1.029 3 V HN 0.492 nan 8.190 nan 0.000 0.427 4 K N 2.299 122.626 120.400 -0.123 0.000 2.234 4 K HA 0.547 4.866 4.320 -0.001 0.000 0.282 4 K C -0.449 176.016 176.600 -0.225 0.000 1.039 4 K CA -0.447 55.720 56.287 -0.199 0.000 0.928 4 K CB 0.837 33.180 32.500 -0.263 0.000 1.039 4 K HN 0.580 nan 8.250 nan 0.000 0.470 5 K N 2.162 122.405 120.400 -0.262 0.000 2.416 5 K HA 0.518 4.837 4.320 -0.001 0.000 0.244 5 K C -0.982 175.370 176.600 -0.415 0.000 1.044 5 K CA -0.334 55.858 56.287 -0.157 0.000 0.972 5 K CB 0.590 33.058 32.500 -0.053 0.000 1.286 5 K HN 0.346 nan 8.250 nan 0.000 0.500 6 F N 0.091 120.045 119.950 0.008 0.000 2.574 6 F HA 0.326 4.852 4.527 -0.001 0.000 0.313 6 F C -0.108 175.692 175.800 -0.000 0.000 1.130 6 F CA -0.957 57.062 58.000 0.032 0.000 0.936 6 F CB 1.927 40.925 39.000 -0.004 0.000 1.219 6 F HN 0.181 nan 8.300 nan 0.000 0.445 7 K N 4.850 125.392 120.400 0.237 0.000 2.448 7 K HA 0.130 4.450 4.320 -0.001 0.000 0.278 7 K C -2.125 174.553 176.600 0.129 0.000 1.009 7 K CA -1.229 55.162 56.287 0.172 0.000 0.995 7 K CB 0.631 33.255 32.500 0.206 0.000 0.917 7 K HN 0.198 nan 8.250 nan 0.000 0.481 8 P HA -0.002 nan 4.420 nan 0.000 0.230 8 P C -0.706 176.539 177.300 -0.092 0.000 1.791 8 P CA -0.074 62.935 63.100 -0.150 0.000 1.020 8 P CB -0.618 30.983 31.700 -0.164 0.000 1.977 9 Y N -0.492 119.807 120.300 -0.001 0.000 2.519 9 Y HA 0.341 4.891 4.550 -0.000 0.000 0.311 9 Y C 0.591 176.485 175.900 -0.011 0.000 1.207 9 Y CA -0.471 57.629 58.100 0.000 0.000 1.289 9 Y CB -0.521 37.950 38.460 0.019 0.000 1.059 9 Y HN 0.154 nan 8.280 nan 0.000 0.507 10 T N -0.112 114.307 114.554 -0.226 0.000 3.033 10 T HA 0.284 4.633 4.350 -0.001 0.000 0.362 10 T C -3.321 171.259 174.700 -0.200 0.000 1.723 10 T CA -1.457 60.542 62.100 -0.167 0.000 1.110 10 T CB 1.492 70.261 68.868 -0.164 0.000 1.515 10 T HN -0.107 nan 8.240 nan 0.000 0.484 11 P HA 0.194 nan 4.420 nan 0.000 0.271 11 P C 0.707 177.948 177.300 -0.098 0.000 1.244 11 P CA 1.232 64.275 63.100 -0.094 0.000 0.793 11 P CB 0.571 32.250 31.700 -0.035 0.000 0.984 12 S N -1.352 114.333 115.700 -0.026 0.000 2.884 12 S HA -0.294 4.176 4.470 -0.001 0.000 0.274 12 S C 1.260 175.800 174.600 -0.100 0.000 1.308 12 S CA 1.579 59.774 58.200 -0.008 0.000 1.340 12 S CB -2.040 61.133 63.200 -0.046 0.000 1.657 12 S HN 0.644 nan 8.310 nan 0.000 0.699 13 R N 1.973 122.349 120.500 -0.208 0.000 2.335 13 R HA 0.351 4.691 4.340 -0.001 0.000 0.210 13 R C 2.151 178.280 176.300 -0.285 0.000 0.892 13 R CA 0.531 56.431 56.100 -0.332 0.000 1.048 13 R CB -0.013 29.966 30.300 -0.536 0.000 1.067 13 R HN 0.782 nan 8.270 nan 0.000 0.524 14 R N -1.033 119.266 120.500 -0.336 0.000 2.240 14 R HA 0.068 4.407 4.340 -0.001 0.000 0.203 14 R C 0.435 176.400 176.300 -0.557 0.000 1.011 14 R CA 1.099 56.914 56.100 -0.475 0.000 1.007 14 R CB -0.045 29.854 30.300 -0.669 0.000 0.911 14 R HN 0.205 nan 8.270 nan 0.000 0.468 15 F N 0.409 120.345 119.950 -0.023 0.000 2.727 15 F HA 0.327 4.854 4.527 -0.001 0.000 0.302 15 F C 1.127 176.938 175.800 0.018 0.000 1.107 15 F CA -0.860 57.138 58.000 -0.003 0.000 1.277 15 F CB 0.306 39.291 39.000 -0.025 0.000 1.079 15 F HN -0.103 nan 8.300 nan 0.000 0.594 16 M N 2.927 122.609 119.600 0.137 0.000 2.303 16 M HA 0.140 4.619 4.480 -0.001 0.000 0.350 16 M C 0.001 176.448 176.300 0.245 0.000 1.518 16 M CA 0.526 55.880 55.300 0.091 0.000 1.070 16 M CB 0.289 32.829 32.600 -0.099 0.000 1.910 16 M HN 0.222 nan 8.290 nan 0.000 0.458 17 T N 2.575 117.261 114.554 0.220 0.000 2.930 17 T HA 0.781 5.130 4.350 -0.001 0.000 0.290 17 T C -0.753 174.091 174.700 0.240 0.000 1.052 17 T CA -0.924 61.331 62.100 0.258 0.000 1.017 17 T CB 2.059 71.007 68.868 0.134 0.000 1.137 17 T HN 0.729 nan 8.240 nan 0.000 0.511 18 V N 0.329 120.367 119.914 0.206 0.000 2.852 18 V HA 0.736 4.856 4.120 -0.001 0.000 0.300 18 V C -0.207 175.856 176.094 -0.051 0.000 1.205 18 V CA -0.459 61.931 62.300 0.150 0.000 0.940 18 V CB 1.328 33.331 31.823 0.300 0.000 1.047 18 V HN 1.569 nan 8.190 nan 0.000 0.429 19 A N 4.443 127.156 122.820 -0.178 0.000 2.406 19 A HA 0.527 4.846 4.320 -0.001 0.000 0.243 19 A C -0.014 177.147 177.584 -0.704 0.000 1.082 19 A CA 0.356 52.190 52.037 -0.340 0.000 0.786 19 A CB 0.072 18.928 19.000 -0.240 0.000 1.029 19 A HN 1.197 nan 8.150 nan 0.000 0.495 20 D N -0.061 120.063 120.400 -0.460 0.000 2.317 20 D HA 0.225 4.864 4.640 -0.001 0.000 0.252 20 D C -0.576 175.469 176.300 -0.425 0.000 1.174 20 D CA -0.231 53.531 54.000 -0.397 0.000 0.866 20 D CB 0.296 40.995 40.800 -0.170 0.000 1.127 20 D HN 0.314 nan 8.370 nan 0.000 0.467 21 F N 0.895 120.848 119.950 0.005 0.000 2.701 21 F HA 0.053 4.580 4.527 -0.001 0.000 0.295 21 F C 2.223 178.024 175.800 0.001 0.000 1.165 21 F CA -0.405 57.597 58.000 0.004 0.000 1.399 21 F CB -0.118 38.865 39.000 -0.029 0.000 0.996 21 F HN 0.345 nan 8.300 nan 0.000 0.513 22 S N -1.007 114.741 115.700 0.080 0.000 2.428 22 S HA -0.144 4.326 4.470 -0.001 0.000 0.230 22 S C 1.858 176.489 174.600 0.052 0.000 1.014 22 S CA 0.758 58.991 58.200 0.056 0.000 0.957 22 S CB -0.145 63.065 63.200 0.016 0.000 0.784 22 S HN 0.326 nan 8.310 nan 0.000 0.499 23 E N 1.110 121.339 120.200 0.049 0.000 2.110 23 E HA 0.082 4.431 4.350 -0.001 0.000 0.193 23 E C 0.803 177.439 176.600 0.061 0.000 0.988 23 E CA 0.204 56.631 56.400 0.045 0.000 0.804 23 E CB -0.250 29.471 29.700 0.035 0.000 0.745 23 E HN 0.588 nan 8.360 nan 0.000 0.458 24 I N 2.106 122.736 120.570 0.101 0.000 2.598 24 I HA -0.088 4.082 4.170 -0.001 0.000 0.284 24 I C 0.514 176.668 176.117 0.062 0.000 1.140 24 I CA 0.318 61.675 61.300 0.094 0.000 1.420 24 I CB 0.688 38.771 38.000 0.138 0.000 1.387 24 I HN -0.105 nan 8.210 nan 0.000 0.553 25 T N 7.499 122.078 114.554 0.042 0.000 2.888 25 T HA 0.039 4.388 4.350 -0.001 0.000 0.301 25 T C 0.411 175.130 174.700 0.032 0.000 1.001 25 T CA -0.342 61.778 62.100 0.033 0.000 1.147 25 T CB 0.031 68.915 68.868 0.026 0.000 0.931 25 T HN 0.497 nan 8.240 nan 0.000 0.541 26 K N 4.084 124.501 120.400 0.027 0.000 2.166 26 K HA 0.016 4.336 4.320 -0.001 0.000 0.258 26 K C 0.143 176.754 176.600 0.020 0.000 1.207 26 K CA 0.348 56.647 56.287 0.021 0.000 1.227 26 K CB -0.326 32.184 32.500 0.018 0.000 0.872 26 K HN 0.526 nan 8.250 nan 0.000 0.426 27 T N 1.347 115.911 114.554 0.017 0.000 3.583 27 T HA 0.005 4.354 4.350 -0.001 0.000 0.274 27 T C 0.494 175.202 174.700 0.013 0.000 0.698 27 T CA -0.581 61.531 62.100 0.021 0.000 1.262 27 T CB 0.329 69.218 68.868 0.035 0.000 1.000 27 T HN 0.567 nan 8.240 nan 0.000 0.528 28 E N 2.679 122.876 120.200 -0.004 0.000 2.031 28 E HA -0.003 4.346 4.350 -0.001 0.000 0.193 28 E C -1.540 175.066 176.600 0.011 0.000 0.994 28 E CA 0.913 57.303 56.400 -0.017 0.000 0.800 28 E CB -0.682 28.996 29.700 -0.035 0.000 0.752 28 E HN 0.466 nan 8.360 nan 0.000 0.447 29 P HA 0.015 nan 4.420 nan 0.000 0.265 29 P C -0.562 176.770 177.300 0.053 0.000 1.222 29 P CA 0.317 63.435 63.100 0.031 0.000 0.767 29 P CB 0.362 32.077 31.700 0.026 0.000 0.801 30 E N 2.252 122.490 120.200 0.064 0.000 2.409 30 E HA 0.015 4.365 4.350 -0.001 0.000 0.257 30 E C 0.267 176.927 176.600 0.099 0.000 1.150 30 E CA -0.290 56.172 56.400 0.104 0.000 0.942 30 E CB 0.446 30.204 29.700 0.096 0.000 0.979 30 E HN 0.116 nan 8.360 nan 0.000 0.447 31 K N 1.528 122.012 120.400 0.140 0.000 2.199 31 K HA -0.027 4.293 4.320 -0.001 0.000 0.226 31 K C 1.100 177.689 176.600 -0.018 0.000 1.237 31 K CA 0.224 56.525 56.287 0.022 0.000 1.170 31 K CB -0.975 31.452 32.500 -0.122 0.000 1.418 31 K HN 0.497 nan 8.250 nan 0.000 0.255 32 S N 2.907 118.611 115.700 0.006 0.000 2.434 32 S HA -0.264 4.206 4.470 -0.001 0.000 0.250 32 S C 1.113 175.699 174.600 -0.023 0.000 1.102 32 S CA 1.806 60.005 58.200 -0.001 0.000 1.104 32 S CB -0.456 62.746 63.200 0.004 0.000 0.957 32 S HN 0.518 nan 8.310 nan 0.000 0.456 33 L N 0.393 121.595 121.223 -0.036 0.000 2.237 33 L HA 0.288 4.627 4.340 -0.001 0.000 0.163 33 L C 1.248 178.076 176.870 -0.070 0.000 0.816 33 L CA -0.144 54.668 54.840 -0.047 0.000 1.199 33 L CB -1.121 40.911 42.059 -0.046 0.000 1.458 33 L HN 0.073 nan 8.230 nan 0.000 0.441 34 V N 0.988 120.852 119.914 -0.082 0.000 2.459 34 V HA -0.016 4.104 4.120 -0.001 0.000 0.255 34 V C 0.418 176.417 176.094 -0.160 0.000 1.015 34 V CA 1.108 63.348 62.300 -0.101 0.000 1.163 34 V CB -0.755 31.008 31.823 -0.099 0.000 1.109 34 V HN 0.830 nan 8.190 nan 0.000 0.473 35 K N 4.384 124.700 120.400 -0.139 0.000 2.963 35 K HA 0.269 4.588 4.320 -0.001 0.000 0.194 35 K C -2.630 173.911 176.600 -0.098 0.000 2.210 35 K CA 0.469 56.644 56.287 -0.188 0.000 1.462 35 K CB -0.512 31.796 32.500 -0.320 0.000 2.492 35 K HN 0.422 nan 8.250 nan 0.000 0.563 36 P HA 0.415 nan 4.420 nan 0.000 0.277 36 P C -1.251 176.058 177.300 0.014 0.000 1.271 36 P CA -0.299 62.795 63.100 -0.009 0.000 0.795 36 P CB 0.772 32.481 31.700 0.015 0.000 1.101 37 L N -1.005 120.256 121.223 0.064 0.000 2.765 37 L HA 0.269 4.609 4.340 -0.001 0.000 0.254 37 L C -1.210 175.733 176.870 0.122 0.000 0.939 37 L CA -0.807 54.093 54.840 0.101 0.000 0.949 37 L CB 1.012 43.167 42.059 0.161 0.000 1.521 37 L HN 0.381 nan 8.230 nan 0.000 0.434 38 K N 2.895 123.346 120.400 0.084 0.000 2.380 38 K HA 0.386 4.706 4.320 -0.001 0.000 0.267 38 K C -0.718 175.930 176.600 0.079 0.000 0.990 38 K CA -0.401 55.928 56.287 0.070 0.000 0.946 38 K CB 0.718 33.244 32.500 0.043 0.000 0.937 38 K HN 0.598 nan 8.250 nan 0.000 0.491 39 K N 1.372 121.811 120.400 0.064 0.000 2.550 39 K HA 0.256 4.575 4.320 -0.001 0.000 0.252 39 K C -1.774 174.844 176.600 0.030 0.000 0.943 39 K CA -0.434 55.880 56.287 0.044 0.000 0.806 39 K CB 2.332 34.878 32.500 0.076 0.000 1.289 39 K HN 0.854 nan 8.250 nan 0.000 0.435 40 T N 1.004 115.565 114.554 0.012 0.000 2.840 40 T HA 0.755 5.105 4.350 -0.001 0.000 0.317 40 T C -0.985 173.719 174.700 0.006 0.000 1.401 40 T CA -0.498 61.611 62.100 0.014 0.000 1.028 40 T CB 1.823 70.699 68.868 0.012 0.000 1.317 40 T HN 0.863 nan 8.240 nan 0.000 0.495 41 G N -1.236 107.572 108.800 0.013 0.000 2.428 41 G HA2 0.612 4.572 3.960 -0.001 0.000 0.304 41 G HA3 0.612 4.572 3.960 -0.001 0.000 0.304 41 G C -0.047 174.864 174.900 0.019 0.000 1.303 41 G CA 0.231 45.338 45.100 0.011 0.000 0.825 41 G HN 1.342 nan 8.290 nan 0.000 0.484 42 G N -1.134 107.678 108.800 0.019 0.000 3.953 42 G HA2 0.437 4.397 3.960 -0.001 0.000 0.175 42 G HA3 0.437 4.397 3.960 -0.001 0.000 0.175 42 G C 0.296 175.207 174.900 0.020 0.000 0.875 42 G CA 1.075 46.189 45.100 0.024 0.000 0.908 42 G HN 1.365 nan 8.290 nan 0.000 0.367 43 R N -0.208 120.299 120.500 0.012 0.000 2.835 43 R HA 0.342 4.681 4.340 -0.001 0.000 0.271 43 R C -0.775 175.526 176.300 0.002 0.000 1.013 43 R CA -0.394 55.710 56.100 0.007 0.000 0.876 43 R CB -0.167 30.135 30.300 0.003 0.000 1.348 43 R HN 0.238 nan 8.270 nan 0.000 0.453 44 N N 0.434 119.133 118.700 -0.001 0.000 2.262 44 N HA -0.094 4.646 4.740 -0.001 0.000 0.260 44 N C 0.185 175.692 175.510 -0.004 0.000 1.305 44 N CA 0.595 53.643 53.050 -0.004 0.000 0.913 44 N CB 0.060 38.543 38.487 -0.008 0.000 1.116 44 N HN 0.740 nan 8.380 nan 0.000 0.512 45 N N -1.307 117.389 118.700 -0.006 0.000 2.446 45 N HA -0.095 4.645 4.740 -0.001 0.000 0.179 45 N C -0.139 175.368 175.510 -0.003 0.000 1.054 45 N CA 0.621 53.669 53.050 -0.005 0.000 0.905 45 N CB -0.228 38.256 38.487 -0.006 0.000 0.973 45 N HN 0.594 nan 8.380 nan 0.000 0.448 46 Q N -0.789 119.009 119.800 -0.003 0.000 2.396 46 Q HA 0.474 4.813 4.340 -0.001 0.000 0.221 46 Q C 1.358 177.358 176.000 -0.001 0.000 1.025 46 Q CA 0.009 55.811 55.803 -0.002 0.000 0.946 46 Q CB 0.463 29.201 28.738 -0.001 0.000 1.224 46 Q HN 0.336 nan 8.270 nan 0.000 0.539 47 G N 0.509 109.309 108.800 0.000 0.000 2.625 47 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.214 47 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.214 47 G C 0.276 175.176 174.900 0.001 0.000 1.132 47 G CA 0.061 45.161 45.100 0.001 0.000 0.782 47 G HN 0.173 nan 8.290 nan 0.000 0.538 48 R N 0.146 120.647 120.500 0.001 0.000 2.694 48 R HA 0.210 4.549 4.340 -0.001 0.000 0.268 48 R C 0.579 176.880 176.300 0.000 0.000 1.061 48 R CA -0.361 55.740 56.100 0.002 0.000 1.133 48 R CB 0.451 30.754 30.300 0.005 0.000 1.020 48 R HN 0.144 nan 8.270 nan 0.000 0.475 49 I N 0.594 121.163 120.570 -0.002 0.000 2.519 49 I HA 0.035 4.204 4.170 -0.001 0.000 0.287 49 I C 1.610 177.730 176.117 0.006 0.000 1.047 49 I CA 0.209 61.506 61.300 -0.006 0.000 1.381 49 I CB 1.212 39.195 38.000 -0.029 0.000 1.417 49 I HN 0.648 nan 8.210 nan 0.000 0.540 50 T N 3.908 118.465 114.554 0.006 0.000 2.966 50 T HA 0.195 4.544 4.350 -0.001 0.000 0.254 50 T C 0.065 174.777 174.700 0.020 0.000 0.961 50 T CA 0.178 62.282 62.100 0.008 0.000 0.915 50 T CB 0.391 69.254 68.868 -0.008 0.000 1.186 50 T HN 0.275 nan 8.240 nan 0.000 0.505 51 V N 3.854 123.783 119.914 0.025 0.000 2.376 51 V HA 0.544 4.664 4.120 -0.001 0.000 0.287 51 V C -0.079 176.029 176.094 0.023 0.000 1.015 51 V CA -1.127 61.205 62.300 0.054 0.000 0.834 51 V CB 1.274 33.135 31.823 0.063 0.000 1.001 51 V HN 0.368 nan 8.190 nan 0.000 0.428 52 R N 3.469 123.964 120.500 -0.008 0.000 2.784 52 R HA 0.261 4.601 4.340 -0.001 0.000 0.266 52 R C 0.284 176.498 176.300 -0.143 0.000 1.044 52 R CA -0.135 55.771 56.100 -0.322 0.000 1.151 52 R CB -0.037 29.859 30.300 -0.673 0.000 1.037 52 R HN 0.614 nan 8.270 nan 0.000 0.478 53 F N -2.070 117.912 119.950 0.054 0.000 3.048 53 F HA -0.276 4.250 4.527 -0.001 0.000 0.287 53 F C 0.185 176.029 175.800 0.074 0.000 0.796 53 F CA 0.665 58.700 58.000 0.057 0.000 1.111 53 F CB -1.272 37.779 39.000 0.084 0.000 1.320 53 F HN 0.427 nan 8.300 nan 0.000 0.430 54 R N 0.921 121.518 120.500 0.162 0.000 2.265 54 R HA 0.778 5.117 4.340 -0.001 0.000 0.319 54 R C 0.722 177.081 176.300 0.099 0.000 1.006 54 R CA 0.415 56.593 56.100 0.129 0.000 0.880 54 R CB 1.321 31.679 30.300 0.096 0.000 1.077 54 R HN 0.368 nan 8.270 nan 0.000 0.454 55 G N -0.135 108.727 108.800 0.104 0.000 2.340 55 G HA2 0.414 4.373 3.960 -0.001 0.000 0.299 55 G HA3 0.414 4.373 3.960 -0.001 0.000 0.299 55 G C -0.087 174.870 174.900 0.095 0.000 1.291 55 G CA 0.148 45.300 45.100 0.086 0.000 0.841 55 G HN 0.721 nan 8.290 nan 0.000 0.500 56 G N -0.791 108.060 108.800 0.086 0.000 2.582 56 G HA2 0.432 4.392 3.960 -0.001 0.000 0.300 56 G HA3 0.432 4.392 3.960 -0.001 0.000 0.300 56 G C 1.463 176.429 174.900 0.110 0.000 1.300 56 G CA 1.825 46.983 45.100 0.097 0.000 0.959 56 G HN 3.055 nan 8.290 nan 0.000 0.548 57 G N -2.766 106.124 108.800 0.150 0.000 2.675 57 G HA2 0.348 4.307 3.960 -0.001 0.000 0.686 57 G HA3 0.348 4.307 3.960 -0.001 0.000 0.686 57 G C -0.394 174.605 174.900 0.166 0.000 1.215 57 G CA 0.737 45.944 45.100 0.179 0.000 0.777 57 G HN 2.124 nan 8.290 nan 0.000 0.638 58 H N 0.683 119.820 119.070 0.111 0.000 2.562 58 H HA 0.604 5.159 4.556 -0.001 0.000 0.352 58 H C 0.910 176.272 175.328 0.056 0.000 1.125 58 H CA 0.070 56.155 56.048 0.063 0.000 1.379 58 H CB 0.973 30.759 29.762 0.040 0.000 1.464 58 H HN 0.715 nan 8.280 nan 0.000 0.563 59 K N 2.571 122.760 120.400 -0.352 0.000 2.485 59 K HA 0.095 4.415 4.320 -0.001 0.000 0.277 59 K C -0.756 175.919 176.600 0.125 0.000 0.990 59 K CA 0.471 56.694 56.287 -0.107 0.000 0.994 59 K CB 0.375 32.758 32.500 -0.195 0.000 0.906 59 K HN 0.679 nan 8.250 nan 0.000 0.488 60 R N 3.138 123.701 120.500 0.106 0.000 2.651 60 R HA 0.412 4.751 4.340 -0.001 0.000 0.278 60 R C -1.386 174.981 176.300 0.111 0.000 1.010 60 R CA -1.145 55.037 56.100 0.136 0.000 0.896 60 R CB 1.113 31.497 30.300 0.139 0.000 1.211 60 R HN 0.290 nan 8.270 nan 0.000 0.456 61 L N 2.927 124.218 121.223 0.113 0.000 2.296 61 L HA 0.349 4.688 4.340 -0.001 0.000 0.286 61 L C -0.499 176.458 176.870 0.145 0.000 1.023 61 L CA -0.684 54.222 54.840 0.111 0.000 0.812 61 L CB 0.695 42.802 42.059 0.079 0.000 1.223 61 L HN 0.545 nan 8.230 nan 0.000 0.421 62 Y N 3.998 124.318 120.300 0.033 0.000 2.411 62 Y HA 0.304 4.853 4.550 -0.001 0.000 0.333 62 Y C 0.140 176.065 175.900 0.042 0.000 1.186 62 Y CA -0.247 57.871 58.100 0.030 0.000 1.381 62 Y CB 0.517 38.994 38.460 0.029 0.000 1.273 62 Y HN 0.530 nan 8.280 nan 0.000 0.546 63 R N 6.224 126.293 120.500 -0.718 0.000 2.360 63 R HA 0.321 4.661 4.340 -0.001 0.000 0.318 63 R C -1.230 174.551 176.300 -0.865 0.000 0.950 63 R CA -0.834 54.958 56.100 -0.514 0.000 0.837 63 R CB 1.144 31.327 30.300 -0.196 0.000 1.165 63 R HN 0.628 nan 8.270 nan 0.000 0.458 64 I N 4.149 124.397 120.570 -0.535 0.000 2.752 64 I HA -0.076 4.094 4.170 -0.001 0.000 0.289 64 I C 0.161 176.136 176.117 -0.237 0.000 1.197 64 I CA 0.934 62.013 61.300 -0.368 0.000 1.432 64 I CB 0.268 38.166 38.000 -0.169 0.000 1.359 64 I HN 0.375 nan 8.210 nan 0.000 0.571 65 I N 5.096 125.495 120.570 -0.284 0.000 2.569 65 I HA 0.220 4.389 4.170 -0.001 0.000 0.296 65 I C -0.337 175.436 176.117 -0.573 0.000 1.028 65 I CA -0.757 60.276 61.300 -0.445 0.000 1.082 65 I CB 1.651 39.204 38.000 -0.745 0.000 1.264 65 I HN 0.422 nan 8.210 nan 0.000 0.429 66 D N 4.914 125.042 120.400 -0.452 0.000 2.365 66 D HA 0.252 4.891 4.640 -0.001 0.000 0.237 66 D C 0.054 176.138 176.300 -0.360 0.000 1.190 66 D CA 0.211 54.002 54.000 -0.348 0.000 0.867 66 D CB 0.233 40.917 40.800 -0.193 0.000 1.050 66 D HN 0.349 nan 8.370 nan 0.000 0.491 67 F N 2.028 121.936 119.950 -0.069 0.000 2.682 67 F HA 0.127 4.654 4.527 -0.001 0.000 0.308 67 F C 1.471 177.201 175.800 -0.116 0.000 1.093 67 F CA -0.380 57.602 58.000 -0.031 0.000 1.244 67 F CB 0.600 39.614 39.000 0.024 0.000 1.052 67 F HN 0.289 nan 8.300 nan 0.000 0.573 68 K N 0.666 120.918 120.400 -0.246 0.000 2.699 68 K HA 0.239 4.559 4.320 -0.001 0.000 0.210 68 K C 0.276 176.157 176.600 -1.197 0.000 1.076 68 K CA -0.536 55.171 56.287 -0.967 0.000 1.109 68 K CB 0.180 31.976 32.500 -1.173 0.000 0.862 68 K HN -0.014 nan 8.250 nan 0.000 0.470 69 R N 1.622 121.882 120.500 -0.401 0.000 2.637 69 R HA -0.118 4.221 4.340 -0.001 0.000 0.331 69 R C -0.784 175.390 176.300 -0.210 0.000 1.166 69 R CA 0.582 56.537 56.100 -0.242 0.000 0.993 69 R CB -0.266 30.036 30.300 0.003 0.000 1.012 69 R HN 0.796 nan 8.270 nan 0.000 0.461 70 W N 1.402 122.530 121.300 -0.288 0.000 0.554 70 W HA 0.101 4.761 4.660 -0.001 0.000 0.135 70 W C 0.161 176.552 176.519 -0.214 0.000 0.602 70 W CA -0.348 56.757 57.345 -0.399 0.000 0.330 70 W CB -0.622 28.336 29.460 -0.837 0.000 0.678 70 W HN 0.255 nan 8.180 nan 0.000 0.342 71 D N 2.236 122.327 120.400 -0.515 0.000 2.190 71 D HA -0.138 4.501 4.640 -0.001 0.000 0.200 71 D C 0.337 176.536 176.300 -0.168 0.000 0.992 71 D CA 1.396 55.194 54.000 -0.338 0.000 0.854 71 D CB 0.180 40.723 40.800 -0.428 0.000 0.936 71 D HN 0.337 nan 8.370 nan 0.000 0.462 72 K N 0.401 120.709 120.400 -0.154 0.000 2.762 72 K HA 0.263 4.583 4.320 -0.001 0.000 0.180 72 K C -0.730 175.892 176.600 0.038 0.000 1.067 72 K CA -0.452 55.777 56.287 -0.097 0.000 0.973 72 K CB 2.220 34.554 32.500 -0.277 0.000 1.290 72 K HN -0.163 nan 8.250 nan 0.000 0.604 73 V N 0.611 120.565 119.914 0.067 0.000 2.740 73 V HA 0.074 4.194 4.120 -0.001 0.000 0.303 73 V C 1.642 177.791 176.094 0.091 0.000 1.054 73 V CA 0.997 63.361 62.300 0.108 0.000 1.106 73 V CB 0.680 32.575 31.823 0.120 0.000 0.957 73 V HN 1.026 nan 8.190 nan 0.000 0.486 74 G N 3.661 112.518 108.800 0.094 0.000 2.382 74 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.259 74 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.259 74 G C 0.258 175.208 174.900 0.083 0.000 1.009 74 G CA 0.324 45.467 45.100 0.071 0.000 0.625 74 G HN 0.571 nan 8.290 nan 0.000 0.541 75 I N 2.921 123.560 120.570 0.116 0.000 2.517 75 I HA 0.263 4.432 4.170 -0.001 0.000 0.285 75 I C -1.578 174.657 176.117 0.197 0.000 1.106 75 I CA -2.399 58.997 61.300 0.159 0.000 1.402 75 I CB 0.296 38.407 38.000 0.185 0.000 1.399 75 I HN -0.026 nan 8.210 nan 0.000 0.535 76 P HA 0.521 nan 4.420 nan 0.000 0.277 76 P C -1.027 176.223 177.300 -0.083 0.000 1.271 76 P CA -0.470 62.641 63.100 0.018 0.000 0.795 76 P CB 1.017 32.725 31.700 0.013 0.000 1.101 77 A N -0.128 122.558 122.820 -0.223 0.000 2.577 77 A HA 0.506 4.826 4.320 -0.001 0.000 0.297 77 A C -1.248 176.218 177.584 -0.195 0.000 1.060 77 A CA -0.607 51.222 52.037 -0.347 0.000 0.697 77 A CB 1.263 19.660 19.000 -1.005 0.000 1.281 77 A HN 0.357 nan 8.150 nan 0.000 0.402 78 K N 2.028 122.368 120.400 -0.100 0.000 2.211 78 K HA 0.467 4.787 4.320 -0.001 0.000 0.275 78 K C -0.596 175.973 176.600 -0.053 0.000 1.024 78 K CA -0.317 55.943 56.287 -0.045 0.000 0.887 78 K CB 1.266 33.773 32.500 0.011 0.000 1.084 78 K HN 0.536 nan 8.250 nan 0.000 0.463 79 V N 4.908 124.790 119.914 -0.054 0.000 2.409 79 V HA -0.019 4.100 4.120 -0.001 0.000 0.270 79 V C 1.306 177.380 176.094 -0.034 0.000 1.019 79 V CA 0.402 62.668 62.300 -0.056 0.000 1.066 79 V CB 0.320 32.122 31.823 -0.035 0.000 1.021 79 V HN 0.882 nan 8.190 nan 0.000 0.476 80 A N 4.309 127.083 122.820 -0.077 0.000 2.147 80 A HA 0.724 5.043 4.320 -0.001 0.000 0.211 80 A C 0.995 178.568 177.584 -0.019 0.000 1.160 80 A CA 0.814 52.833 52.037 -0.030 0.000 0.781 80 A CB 0.222 19.164 19.000 -0.097 0.000 0.842 80 A HN 1.254 nan 8.150 nan 0.000 0.475 81 A N -0.530 122.269 122.820 -0.035 0.000 2.594 81 A HA 0.549 4.868 4.320 -0.001 0.000 0.296 81 A C -1.417 176.163 177.584 -0.006 0.000 1.056 81 A CA -0.494 51.541 52.037 -0.004 0.000 0.693 81 A CB 0.571 19.579 19.000 0.013 0.000 1.278 81 A HN 0.090 nan 8.150 nan 0.000 0.408 82 I N 1.978 122.548 120.570 -0.000 0.000 2.321 82 I HA 0.423 4.593 4.170 -0.001 0.000 0.291 82 I C 0.298 176.409 176.117 -0.010 0.000 0.998 82 I CA 0.099 61.392 61.300 -0.011 0.000 1.227 82 I CB 0.902 38.905 38.000 0.005 0.000 1.368 82 I HN 0.763 nan 8.210 nan 0.000 0.466 83 E N 4.207 124.369 120.200 -0.063 0.000 2.281 83 E HA 0.310 4.660 4.350 -0.001 0.000 0.262 83 E C -1.395 175.184 176.600 -0.035 0.000 0.933 83 E CA -0.868 55.500 56.400 -0.054 0.000 0.809 83 E CB 2.745 32.370 29.700 -0.126 0.000 1.242 83 E HN 0.397 nan 8.360 nan 0.000 0.418 84 Y N 1.540 121.781 120.300 -0.099 0.000 2.316 84 Y HA 0.209 4.759 4.550 -0.001 0.000 0.331 84 Y C -0.782 175.051 175.900 -0.111 0.000 1.083 84 Y CA -0.099 57.953 58.100 -0.079 0.000 1.206 84 Y CB 0.850 39.259 38.460 -0.084 0.000 1.195 84 Y HN 0.314 nan 8.280 nan 0.000 0.497 85 D N 8.211 128.126 120.400 -0.809 0.000 2.549 85 D HA 0.308 4.948 4.640 -0.001 0.000 0.251 85 D C -2.193 173.626 176.300 -0.803 0.000 1.153 85 D CA -2.461 51.153 54.000 -0.642 0.000 0.861 85 D CB 2.251 42.820 40.800 -0.384 0.000 1.207 85 D HN 0.353 nan 8.370 nan 0.000 0.543 86 P HA -0.000 nan 4.420 nan 0.000 0.233 86 P C 0.278 177.526 177.300 -0.087 0.000 1.167 86 P CA 0.381 63.327 63.100 -0.257 0.000 0.770 86 P CB 0.510 32.217 31.700 0.012 0.000 0.837 87 N N 0.517 119.176 118.700 -0.069 0.000 2.336 87 N HA 0.035 4.774 4.740 -0.001 0.000 0.189 87 N C 0.821 176.345 175.510 0.024 0.000 1.113 87 N CA 0.269 53.343 53.050 0.041 0.000 0.858 87 N CB 0.444 39.030 38.487 0.165 0.000 0.970 87 N HN 0.447 nan 8.380 nan 0.000 0.471 88 R N -1.630 118.837 120.500 -0.055 0.000 2.692 88 R HA 0.310 4.650 4.340 -0.001 0.000 0.269 88 R C 0.435 176.654 176.300 -0.135 0.000 1.030 88 R CA -0.571 55.498 56.100 -0.051 0.000 0.882 88 R CB 0.349 30.646 30.300 -0.005 0.000 1.250 88 R HN -0.127 nan 8.270 nan 0.000 0.465 89 S N 0.110 115.717 115.700 -0.154 0.000 2.423 89 S HA 0.005 4.474 4.470 -0.001 0.000 0.231 89 S C 1.169 175.602 174.600 -0.278 0.000 1.014 89 S CA 0.459 58.445 58.200 -0.357 0.000 0.965 89 S CB -0.216 62.803 63.200 -0.302 0.000 0.785 89 S HN 0.742 nan 8.310 nan 0.000 0.495 90 A N 2.237 124.968 122.820 -0.149 0.000 2.296 90 A HA 0.601 4.920 4.320 -0.001 0.000 0.264 90 A C 0.445 177.959 177.584 -0.118 0.000 1.097 90 A CA -0.644 51.328 52.037 -0.108 0.000 0.811 90 A CB 0.380 19.343 19.000 -0.062 0.000 1.072 90 A HN 0.341 nan 8.150 nan 0.000 0.495 91 R N -0.091 120.356 120.500 -0.089 0.000 2.474 91 R HA 0.473 4.813 4.340 -0.001 0.000 0.295 91 R C -0.489 175.740 176.300 -0.118 0.000 0.980 91 R CA -0.414 55.632 56.100 -0.089 0.000 0.934 91 R CB 1.010 31.295 30.300 -0.025 0.000 1.101 91 R HN 0.750 nan 8.270 nan 0.000 0.469 92 I N -1.168 119.287 120.570 -0.191 0.000 2.664 92 I HA 0.648 4.818 4.170 -0.001 0.000 0.308 92 I C -0.058 175.943 176.117 -0.193 0.000 0.984 92 I CA -0.777 60.374 61.300 -0.248 0.000 1.213 92 I CB 1.769 39.460 38.000 -0.516 0.000 1.379 92 I HN 0.469 nan 8.210 nan 0.000 0.501 93 A N 6.234 128.986 122.820 -0.113 0.000 2.291 93 A HA 0.497 4.816 4.320 -0.001 0.000 0.311 93 A C -0.496 177.134 177.584 0.078 0.000 1.224 93 A CA -0.597 51.420 52.037 -0.032 0.000 0.821 93 A CB 0.962 19.955 19.000 -0.012 0.000 1.172 93 A HN 0.827 nan 8.150 nan 0.000 0.494 94 L N 5.501 126.799 121.223 0.125 0.000 2.385 94 L HA 0.359 4.699 4.340 -0.001 0.000 0.285 94 L C -1.119 175.686 176.870 -0.107 0.000 1.125 94 L CA -0.295 54.655 54.840 0.183 0.000 0.890 94 L CB -0.239 41.946 42.059 0.210 0.000 1.251 94 L HN 0.648 nan 8.230 nan 0.000 0.445 95 L N 2.969 124.121 121.223 -0.118 0.000 2.309 95 L HA 0.501 4.841 4.340 -0.001 0.000 0.282 95 L C -0.389 176.341 176.870 -0.234 0.000 1.036 95 L CA -0.595 54.124 54.840 -0.201 0.000 0.806 95 L CB 0.872 42.823 42.059 -0.181 0.000 1.220 95 L HN 0.358 nan 8.230 nan 0.000 0.429 96 H N 1.973 121.010 119.070 -0.055 0.000 2.552 96 H HA 0.420 4.975 4.556 -0.001 0.000 0.311 96 H C -0.972 174.327 175.328 -0.049 0.000 1.071 96 H CA -0.224 55.818 56.048 -0.010 0.000 1.307 96 H CB 0.620 30.379 29.762 -0.004 0.000 1.416 96 H HN 0.537 nan 8.280 nan 0.000 0.464 97 Y N 1.827 122.180 120.300 0.088 0.000 2.411 97 Y HA -0.077 4.472 4.550 -0.001 0.000 0.333 97 Y C 1.674 177.596 175.900 0.037 0.000 1.186 97 Y CA -0.290 57.835 58.100 0.041 0.000 1.381 97 Y CB 0.785 39.250 38.460 0.008 0.000 1.273 97 Y HN 0.557 nan 8.280 nan 0.000 0.546 98 V N -1.209 118.795 119.914 0.151 0.000 2.720 98 V HA -0.218 3.901 4.120 -0.001 0.000 0.256 98 V C 1.534 177.679 176.094 0.085 0.000 1.082 98 V CA 2.037 64.389 62.300 0.087 0.000 1.101 98 V CB -0.340 31.518 31.823 0.059 0.000 0.693 98 V HN 0.815 nan 8.190 nan 0.000 0.479 99 D N 1.174 121.649 120.400 0.125 0.000 2.351 99 D HA 0.066 4.706 4.640 -0.001 0.000 0.216 99 D C 1.884 178.207 176.300 0.038 0.000 0.968 99 D CA 1.422 55.461 54.000 0.066 0.000 0.899 99 D CB -0.199 40.624 40.800 0.039 0.000 0.907 99 D HN 0.754 nan 8.370 nan 0.000 0.514 100 G N 0.185 109.023 108.800 0.063 0.000 2.213 100 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.236 100 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.236 100 G C 0.295 175.220 174.900 0.042 0.000 0.991 100 G CA 0.364 45.481 45.100 0.029 0.000 0.629 100 G HN 0.497 nan 8.290 nan 0.000 0.517 101 E N 1.597 121.826 120.200 0.048 0.000 2.338 101 E HA 0.571 4.921 4.350 -0.001 0.000 0.272 101 E C 0.338 177.020 176.600 0.137 0.000 1.029 101 E CA -0.107 56.297 56.400 0.007 0.000 0.872 101 E CB 0.348 29.956 29.700 -0.153 0.000 1.015 101 E HN 0.417 nan 8.360 nan 0.000 0.417 102 K N 4.489 124.937 120.400 0.079 0.000 2.164 102 K HA 0.587 4.907 4.320 -0.001 0.000 0.258 102 K C -0.324 176.254 176.600 -0.036 0.000 0.951 102 K CA -0.957 55.386 56.287 0.093 0.000 0.844 102 K CB 1.685 34.230 32.500 0.075 0.000 1.099 102 K HN 0.394 nan 8.250 nan 0.000 0.435 103 R N 1.596 122.080 120.500 -0.025 0.000 2.739 103 R HA 0.356 4.696 4.340 -0.001 0.000 0.271 103 R C -1.198 175.052 176.300 -0.084 0.000 1.010 103 R CA -0.959 55.092 56.100 -0.081 0.000 0.897 103 R CB 0.897 31.252 30.300 0.092 0.000 1.236 103 R HN 0.449 nan 8.270 nan 0.000 0.466 104 Y N 0.648 120.885 120.300 -0.104 0.000 2.419 104 Y HA 0.643 5.193 4.550 -0.001 0.000 0.328 104 Y C 0.351 176.171 175.900 -0.134 0.000 1.162 104 Y CA -1.220 56.800 58.100 -0.133 0.000 1.174 104 Y CB 1.359 39.710 38.460 -0.182 0.000 1.228 104 Y HN 0.500 nan 8.280 nan 0.000 0.473 105 I N 2.919 123.537 120.570 0.079 0.000 2.722 105 I HA 0.349 4.519 4.170 -0.001 0.000 0.292 105 I C -1.112 175.023 176.117 0.030 0.000 1.267 105 I CA -1.364 59.954 61.300 0.030 0.000 1.036 105 I CB 1.273 39.315 38.000 0.069 0.000 1.281 105 I HN 0.415 nan 8.210 nan 0.000 0.423 106 I N 5.923 126.545 120.570 0.086 0.000 3.076 106 I HA 0.143 4.312 4.170 -0.001 0.000 0.287 106 I C 0.888 177.015 176.117 0.016 0.000 1.204 106 I CA 0.355 61.700 61.300 0.076 0.000 1.370 106 I CB -1.119 36.994 38.000 0.189 0.000 1.444 106 I HN 0.495 nan 8.210 nan 0.000 0.549 107 A N 8.044 130.843 122.820 -0.036 0.000 2.496 107 A HA 0.425 4.745 4.320 -0.001 0.000 0.278 107 A C -2.030 175.504 177.584 -0.084 0.000 1.137 107 A CA -0.890 51.124 52.037 -0.038 0.000 0.805 107 A CB -0.972 18.002 19.000 -0.044 0.000 1.077 107 A HN 0.602 nan 8.150 nan 0.000 0.513 108 P HA 0.161 nan 4.420 nan 0.000 0.274 108 P C -0.287 176.977 177.300 -0.060 0.000 1.246 108 P CA -0.426 62.577 63.100 -0.162 0.000 0.795 108 P CB 0.537 32.260 31.700 0.038 0.000 1.006 109 D N 0.333 120.700 120.400 -0.055 0.000 2.424 109 D HA 0.336 4.976 4.640 -0.001 0.000 0.244 109 D C 0.937 177.243 176.300 0.011 0.000 1.134 109 D CA 1.029 55.020 54.000 -0.015 0.000 0.881 109 D CB -0.276 40.520 40.800 -0.007 0.000 1.191 109 D HN 0.648 nan 8.370 nan 0.000 0.445 110 G N 3.134 111.941 108.800 0.011 0.000 2.182 110 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.248 110 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.248 110 G C -0.363 174.550 174.900 0.021 0.000 1.042 110 G CA -0.179 44.931 45.100 0.018 0.000 0.775 110 G HN 0.475 nan 8.290 nan 0.000 0.501 111 L N 0.582 121.815 121.223 0.016 0.000 2.276 111 L HA 0.667 5.007 4.340 -0.001 0.000 0.286 111 L C -0.033 176.843 176.870 0.011 0.000 1.024 111 L CA -0.472 54.378 54.840 0.017 0.000 0.826 111 L CB 1.090 43.159 42.059 0.018 0.000 1.211 111 L HN 0.297 nan 8.230 nan 0.000 0.422 112 Q N 2.646 122.452 119.800 0.011 0.000 2.230 112 Q HA 0.399 4.739 4.340 -0.001 0.000 0.253 112 Q C -0.327 175.677 176.000 0.006 0.000 0.919 112 Q CA -0.457 55.351 55.803 0.009 0.000 0.908 112 Q CB 2.119 30.863 28.738 0.010 0.000 1.245 112 Q HN 0.444 nan 8.270 nan 0.000 0.437 113 V N 2.716 122.634 119.914 0.007 0.000 2.509 113 V HA 0.279 4.399 4.120 -0.001 0.000 0.297 113 V C 1.253 177.352 176.094 0.007 0.000 1.014 113 V CA 1.957 64.261 62.300 0.006 0.000 1.127 113 V CB -0.178 31.652 31.823 0.011 0.000 0.925 113 V HN 1.052 nan 8.190 nan 0.000 0.480 114 G N 3.566 112.368 108.800 0.003 0.000 2.909 114 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.198 114 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.198 114 G C 0.206 175.105 174.900 -0.002 0.000 1.124 114 G CA -0.254 44.849 45.100 0.005 0.000 0.796 114 G HN 0.581 nan 8.290 nan 0.000 0.489 115 Q N 1.141 120.939 119.800 -0.003 0.000 2.549 115 Q HA 0.160 4.499 4.340 -0.001 0.000 0.347 115 Q C 0.292 176.283 176.000 -0.016 0.000 1.081 115 Q CA 0.543 56.343 55.803 -0.004 0.000 1.093 115 Q CB 0.425 29.164 28.738 0.001 0.000 1.067 115 Q HN 0.456 nan 8.270 nan 0.000 0.398 116 Q N 2.636 122.428 119.800 -0.014 0.000 2.325 116 Q HA 0.210 4.549 4.340 -0.001 0.000 0.256 116 Q C -1.163 174.819 176.000 -0.029 0.000 1.142 116 Q CA 0.072 55.861 55.803 -0.024 0.000 0.902 116 Q CB 0.605 29.336 28.738 -0.012 0.000 1.350 116 Q HN 0.464 nan 8.270 nan 0.000 0.449 117 V N 4.695 124.574 119.914 -0.058 0.000 2.713 117 V HA 0.852 4.972 4.120 -0.001 0.000 0.307 117 V C -0.763 175.288 176.094 -0.072 0.000 1.052 117 V CA -0.368 61.900 62.300 -0.055 0.000 0.967 117 V CB 1.844 33.631 31.823 -0.061 0.000 1.019 117 V HN 0.632 nan 8.190 nan 0.000 0.459 118 V N 4.243 124.145 119.914 -0.020 0.000 3.156 118 V HA 0.997 5.117 4.120 -0.001 0.000 0.306 118 V C -0.665 175.473 176.094 0.074 0.000 1.468 118 V CA 0.090 62.401 62.300 0.019 0.000 1.047 118 V CB 2.232 34.072 31.823 0.028 0.000 1.078 118 V HN 1.488 nan 8.190 nan 0.000 0.468 119 A N 0.051 122.942 122.820 0.118 0.000 2.564 119 A HA 1.054 5.374 4.320 -0.001 0.000 0.288 119 A C -0.021 177.670 177.584 0.177 0.000 1.164 119 A CA -0.030 52.116 52.037 0.180 0.000 0.712 119 A CB 1.350 20.476 19.000 0.211 0.000 1.303 119 A HN 2.733 nan 8.150 nan 0.000 0.418 120 G N -1.042 107.935 108.800 0.295 0.000 2.555 120 G HA2 0.155 4.115 3.960 -0.001 0.000 0.686 120 G HA3 0.155 4.115 3.960 -0.001 0.000 0.686 120 G C -2.408 172.421 174.900 -0.118 0.000 1.275 120 G CA -0.091 45.117 45.100 0.180 0.000 0.871 120 G HN 0.578 nan 8.290 nan 0.000 0.603 121 P HA -0.009 nan 4.420 nan 0.000 0.216 121 P C 1.538 178.395 177.300 -0.739 0.000 1.153 121 P CA 1.914 64.445 63.100 -0.947 0.000 0.848 121 P CB -0.024 31.209 31.700 -0.778 0.000 0.787 122 D N -0.074 120.137 120.400 -0.315 0.000 2.269 122 D HA -0.035 4.605 4.640 -0.001 0.000 0.208 122 D C 0.796 177.039 176.300 -0.095 0.000 0.963 122 D CA 0.315 54.230 54.000 -0.143 0.000 0.864 122 D CB -1.251 39.515 40.800 -0.056 0.000 0.936 122 D HN 0.078 nan 8.370 nan 0.000 0.505 123 A N 1.960 124.718 122.820 -0.103 0.000 2.583 123 A HA 0.259 4.579 4.320 -0.001 0.000 0.231 123 A C -1.941 175.628 177.584 -0.026 0.000 1.065 123 A CA -0.558 51.454 52.037 -0.041 0.000 0.760 123 A CB -0.502 18.486 19.000 -0.019 0.000 1.001 123 A HN 0.203 nan 8.150 nan 0.000 0.509 124 P HA 0.281 nan 4.420 nan 0.000 0.279 124 P C -0.415 176.893 177.300 0.014 0.000 1.239 124 P CA -0.333 62.773 63.100 0.010 0.000 0.789 124 P CB 0.537 32.245 31.700 0.013 0.000 0.933 125 I N 0.797 121.380 120.570 0.022 0.000 3.426 125 I HA 0.032 4.202 4.170 -0.001 0.000 0.295 125 I C 1.477 177.609 176.117 0.025 0.000 1.215 125 I CA 0.579 61.894 61.300 0.025 0.000 1.383 125 I CB -1.455 36.563 38.000 0.030 0.000 1.110 125 I HN 0.349 nan 8.210 nan 0.000 0.540 126 Q N 0.740 120.554 119.800 0.024 0.000 2.318 126 Q HA 0.346 4.685 4.340 -0.001 0.000 0.222 126 Q C -0.172 175.848 176.000 0.032 0.000 1.003 126 Q CA -0.726 55.092 55.803 0.025 0.000 0.936 126 Q CB 1.359 30.109 28.738 0.020 0.000 1.204 126 Q HN 0.211 nan 8.270 nan 0.000 0.524 127 V N 2.318 122.253 119.914 0.034 0.000 2.434 127 V HA 0.172 4.291 4.120 -0.001 0.000 0.281 127 V C 1.172 177.298 176.094 0.055 0.000 1.005 127 V CA 1.355 63.683 62.300 0.046 0.000 1.089 127 V CB -0.387 31.460 31.823 0.040 0.000 0.978 127 V HN 1.090 nan 8.190 nan 0.000 0.474 128 G N 3.782 112.629 108.800 0.079 0.000 2.175 128 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.244 128 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.244 128 G C 0.269 175.211 174.900 0.070 0.000 0.982 128 G CA 0.005 45.165 45.100 0.100 0.000 0.641 128 G HN 0.597 nan 8.290 nan 0.000 0.527 129 N N 0.718 119.446 118.700 0.047 0.000 2.322 129 N HA 0.741 5.481 4.740 -0.001 0.000 0.270 129 N C 0.326 175.865 175.510 0.049 0.000 1.286 129 N CA 0.702 53.778 53.050 0.044 0.000 0.948 129 N CB 0.981 39.488 38.487 0.034 0.000 1.164 129 N HN 1.138 nan 8.380 nan 0.000 0.551 130 A N -0.350 122.521 122.820 0.085 0.000 2.520 130 A HA 0.758 5.077 4.320 -0.001 0.000 0.298 130 A C -1.563 176.135 177.584 0.191 0.000 1.051 130 A CA -0.520 51.601 52.037 0.140 0.000 0.690 130 A CB 0.824 19.948 19.000 0.207 0.000 1.281 130 A HN 0.532 nan 8.150 nan 0.000 0.402 131 L N -1.903 119.379 121.223 0.098 0.000 2.947 131 L HA 0.696 5.035 4.340 -0.001 0.000 0.267 131 L C -3.219 173.279 176.870 -0.620 0.000 1.004 131 L CA -1.810 52.852 54.840 -0.297 0.000 0.937 131 L CB 0.266 42.182 42.059 -0.239 0.000 1.496 131 L HN 0.328 nan 8.230 nan 0.000 0.409 132 P HA 0.231 nan 4.420 nan 0.000 0.269 132 P C 0.778 178.005 177.300 -0.122 0.000 1.217 132 P CA -0.051 62.707 63.100 -0.571 0.000 0.783 132 P CB 0.549 32.041 31.700 -0.346 0.000 0.898 133 L N 1.181 122.371 121.223 -0.055 0.000 2.109 133 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 133 L C 2.510 179.377 176.870 -0.005 0.000 1.086 133 L CA 1.373 56.207 54.840 -0.011 0.000 0.760 133 L CB -0.509 41.545 42.059 -0.009 0.000 0.910 133 L HN 0.375 nan 8.230 nan 0.000 0.437 134 R N -0.491 119.990 120.500 -0.033 0.000 2.140 134 R HA -0.239 4.101 4.340 -0.001 0.000 0.250 134 R C 2.149 178.322 176.300 -0.212 0.000 1.150 134 R CA 1.900 57.903 56.100 -0.163 0.000 0.966 134 R CB -0.535 29.602 30.300 -0.272 0.000 0.869 134 R HN 0.258 nan 8.270 nan 0.000 0.445 135 F N 0.771 120.658 119.950 -0.104 0.000 2.179 135 F HA 0.111 4.638 4.527 -0.001 0.000 0.292 135 F C 1.256 177.019 175.800 -0.061 0.000 1.089 135 F CA -0.045 57.907 58.000 -0.080 0.000 1.295 135 F CB -0.340 38.605 39.000 -0.091 0.000 1.041 135 F HN -0.174 nan 8.300 nan 0.000 0.487 136 I N 3.116 123.764 120.570 0.130 0.000 3.015 136 I HA -0.098 4.071 4.170 -0.001 0.000 0.309 136 I C -2.228 173.909 176.117 0.033 0.000 1.229 136 I CA -1.305 60.032 61.300 0.062 0.000 1.430 136 I CB -0.581 37.439 38.000 0.033 0.000 1.347 136 I HN -0.177 nan 8.210 nan 0.000 0.544 137 P HA 0.013 nan 4.420 nan 0.000 0.267 137 P C -0.000 177.305 177.300 0.009 0.000 1.205 137 P CA -0.144 62.965 63.100 0.015 0.000 0.765 137 P CB 0.661 32.373 31.700 0.019 0.000 0.828 138 V N 4.015 123.928 119.914 -0.001 0.000 2.928 138 V HA 0.183 4.302 4.120 -0.001 0.000 0.307 138 V C 1.468 177.565 176.094 0.006 0.000 1.105 138 V CA 1.874 64.174 62.300 -0.000 0.000 1.223 138 V CB -0.419 31.399 31.823 -0.008 0.000 0.930 138 V HN 0.995 nan 8.190 nan 0.000 0.499 139 G N 3.426 112.232 108.800 0.010 0.000 2.159 139 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.256 139 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.256 139 G C 0.253 175.165 174.900 0.019 0.000 0.977 139 G CA 0.355 45.463 45.100 0.013 0.000 0.652 139 G HN 1.184 nan 8.290 nan 0.000 0.531 140 T N 0.560 115.127 114.554 0.021 0.000 2.913 140 T HA 0.563 4.912 4.350 -0.001 0.000 0.287 140 T C 0.749 175.469 174.700 0.033 0.000 1.008 140 T CA 0.172 62.289 62.100 0.027 0.000 1.067 140 T CB 2.145 71.029 68.868 0.027 0.000 0.996 140 T HN 1.341 nan 8.240 nan 0.000 0.513 141 V N 0.875 120.814 119.914 0.042 0.000 2.644 141 V HA 0.913 5.032 4.120 -0.001 0.000 0.295 141 V C -0.176 175.956 176.094 0.064 0.000 1.053 141 V CA -0.652 61.681 62.300 0.054 0.000 0.987 141 V CB 1.283 33.142 31.823 0.061 0.000 1.006 141 V HN 0.706 nan 8.190 nan 0.000 0.472 142 V N 4.933 124.891 119.914 0.074 0.000 3.098 142 V HA 0.615 4.735 4.120 -0.001 0.000 0.294 142 V C -0.983 175.165 176.094 0.090 0.000 1.351 142 V CA -0.206 62.125 62.300 0.052 0.000 0.999 142 V CB 2.042 33.871 31.823 0.010 0.000 1.104 142 V HN 1.493 nan 8.190 nan 0.000 0.438 143 H N 3.871 122.982 119.070 0.068 0.000 2.858 143 H HA 0.801 5.357 4.556 -0.001 0.000 0.318 143 H C 0.333 175.715 175.328 0.089 0.000 1.419 143 H CA -0.340 55.749 56.048 0.069 0.000 1.373 143 H CB 1.858 31.658 29.762 0.064 0.000 1.915 143 H HN 2.157 nan 8.280 nan 0.000 0.704 144 A N 0.432 123.396 122.820 0.240 0.000 2.362 144 A HA -0.127 4.192 4.320 -0.001 0.000 0.290 144 A C -0.242 177.405 177.584 0.106 0.000 1.441 144 A CA 0.748 52.891 52.037 0.176 0.000 0.743 144 A CB -2.502 16.678 19.000 0.301 0.000 1.125 144 A HN 0.450 nan 8.150 nan 0.000 0.378 145 V N 1.126 121.093 119.914 0.087 0.000 2.509 145 V HA 0.328 4.447 4.120 -0.001 0.000 0.284 145 V C 0.857 177.018 176.094 0.112 0.000 1.047 145 V CA -0.212 62.147 62.300 0.098 0.000 0.952 145 V CB 1.612 33.483 31.823 0.080 0.000 0.988 145 V HN 0.727 nan 8.190 nan 0.000 0.469 146 E N 1.629 121.923 120.200 0.157 0.000 2.373 146 E HA 0.214 4.563 4.350 -0.001 0.000 0.263 146 E C 0.274 176.946 176.600 0.121 0.000 1.073 146 E CA -0.471 56.028 56.400 0.164 0.000 0.894 146 E CB 1.264 31.098 29.700 0.224 0.000 1.008 146 E HN 0.567 nan 8.360 nan 0.000 0.420 147 L N 2.393 123.677 121.223 0.102 0.000 2.286 147 L HA 0.222 4.561 4.340 -0.001 0.000 0.203 147 L C -0.132 176.797 176.870 0.098 0.000 1.068 147 L CA 1.202 56.097 54.840 0.092 0.000 0.811 147 L CB 0.362 42.457 42.059 0.060 0.000 0.989 147 L HN 0.513 nan 8.230 nan 0.000 0.467 148 E N 0.465 120.707 120.200 0.069 0.000 2.317 148 E HA 0.347 4.697 4.350 -0.001 0.000 0.270 148 E C -2.522 174.080 176.600 0.003 0.000 0.885 148 E CA -2.401 54.018 56.400 0.032 0.000 0.760 148 E CB 1.523 31.227 29.700 0.006 0.000 1.227 148 E HN -0.077 nan 8.360 nan 0.000 0.434 149 P HA -0.063 nan 4.420 nan 0.000 0.268 149 P C -0.345 176.877 177.300 -0.130 0.000 1.204 149 P CA 0.092 63.111 63.100 -0.135 0.000 0.768 149 P CB 0.507 32.078 31.700 -0.216 0.000 0.842 150 K N 0.879 121.127 120.400 -0.253 0.000 3.472 150 K HA -0.177 4.143 4.320 -0.001 0.000 0.315 150 K C 0.736 177.521 176.600 0.308 0.000 1.320 150 K CA 1.188 57.453 56.287 -0.037 0.000 0.962 150 K CB -2.012 30.464 32.500 -0.041 0.000 1.251 150 K HN 0.609 nan 8.250 nan 0.000 0.443 151 K N 0.553 121.095 120.400 0.238 0.000 2.361 151 K HA 0.159 4.479 4.320 -0.001 0.000 0.194 151 K C 0.793 177.539 176.600 0.243 0.000 1.032 151 K CA 0.643 57.050 56.287 0.202 0.000 1.048 151 K CB 0.698 33.261 32.500 0.105 0.000 0.842 151 K HN 0.432 nan 8.250 nan 0.000 0.526 152 G N 1.316 110.341 108.800 0.376 0.000 2.675 152 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.686 152 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.686 152 G C -0.514 174.512 174.900 0.210 0.000 1.215 152 G CA -0.675 44.605 45.100 0.300 0.000 0.777 152 G HN 0.255 nan 8.290 nan 0.000 0.638 153 A N 0.868 123.808 122.820 0.200 0.000 2.531 153 A HA 0.615 4.934 4.320 -0.001 0.000 0.236 153 A C 1.193 178.703 177.584 -0.124 0.000 1.062 153 A CA 1.283 53.360 52.037 0.067 0.000 0.760 153 A CB 0.283 19.338 19.000 0.092 0.000 0.995 153 A HN 0.996 nan 8.150 nan 0.000 0.501 154 K N 0.608 120.960 120.400 -0.079 0.000 2.608 154 K HA 0.183 4.502 4.320 -0.001 0.000 0.214 154 K C -1.169 175.392 176.600 -0.066 0.000 1.469 154 K CA -0.120 56.106 56.287 -0.102 0.000 1.012 154 K CB 0.395 32.873 32.500 -0.036 0.000 1.211 154 K HN 0.508 nan 8.250 nan 0.000 0.627 155 L N 0.848 122.056 121.223 -0.025 0.000 2.346 155 L HA 0.518 4.858 4.340 -0.001 0.000 0.274 155 L C -0.202 176.683 176.870 0.026 0.000 1.007 155 L CA -0.401 54.443 54.840 0.007 0.000 0.818 155 L CB 1.574 43.655 42.059 0.036 0.000 1.284 155 L HN 0.228 nan 8.230 nan 0.000 0.424 156 A N 3.036 125.875 122.820 0.032 0.000 2.237 156 A HA -0.190 4.129 4.320 -0.001 0.000 0.281 156 A C 0.960 178.584 177.584 0.066 0.000 1.414 156 A CA 1.186 53.258 52.037 0.058 0.000 0.733 156 A CB -1.263 17.794 19.000 0.094 0.000 1.168 156 A HN 0.832 nan 8.150 nan 0.000 0.347 157 R N -0.113 120.399 120.500 0.020 0.000 2.469 157 R HA 0.447 4.787 4.340 -0.001 0.000 0.250 157 R C 0.936 177.241 176.300 0.010 0.000 0.909 157 R CA 0.399 56.507 56.100 0.013 0.000 1.050 157 R CB 0.412 30.663 30.300 -0.080 0.000 1.256 157 R HN 1.177 nan 8.270 nan 0.000 0.550 158 A N 1.941 124.767 122.820 0.011 0.000 2.425 158 A HA 0.563 4.882 4.320 -0.001 0.000 0.242 158 A C 0.422 178.011 177.584 0.009 0.000 1.077 158 A CA -0.172 51.874 52.037 0.015 0.000 0.781 158 A CB 0.216 19.238 19.000 0.038 0.000 1.020 158 A HN 0.334 nan 8.150 nan 0.000 0.494 159 A N 0.357 123.178 122.820 0.001 0.000 2.498 159 A HA 0.472 4.791 4.320 -0.001 0.000 0.239 159 A C 1.709 179.313 177.584 0.034 0.000 1.068 159 A CA 0.712 52.746 52.037 -0.006 0.000 0.766 159 A CB -0.814 18.163 19.000 -0.039 0.000 1.003 159 A HN 2.742 nan 8.150 nan 0.000 0.497 160 G N 1.364 110.171 108.800 0.011 0.000 2.205 160 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.269 160 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.269 160 G C 0.763 175.678 174.900 0.025 0.000 0.977 160 G CA 1.804 46.916 45.100 0.021 0.000 0.652 160 G HN 2.117 nan 8.290 nan 0.000 0.539 161 T N -2.366 112.204 114.554 0.027 0.000 2.726 161 T HA 0.630 4.979 4.350 -0.001 0.000 0.294 161 T C 0.153 174.884 174.700 0.053 0.000 1.013 161 T CA 0.660 62.784 62.100 0.040 0.000 0.996 161 T CB 2.003 70.897 68.868 0.043 0.000 1.016 161 T HN 1.631 nan 8.240 nan 0.000 0.529 162 S N -0.938 114.800 115.700 0.064 0.000 2.608 162 S HA 0.565 5.035 4.470 -0.001 0.000 0.285 162 S C -1.643 172.999 174.600 0.071 0.000 1.108 162 S CA -0.413 57.837 58.200 0.084 0.000 0.858 162 S CB 0.662 63.909 63.200 0.078 0.000 1.077 162 S HN 1.456 nan 8.310 nan 0.000 0.450 163 A N 2.745 125.611 122.820 0.077 0.000 2.350 163 A HA 0.820 5.140 4.320 -0.001 0.000 0.324 163 A C -0.569 177.047 177.584 0.054 0.000 1.118 163 A CA -0.553 51.520 52.037 0.060 0.000 0.783 163 A CB 1.694 20.731 19.000 0.061 0.000 1.236 163 A HN 0.783 nan 8.150 nan 0.000 0.457 164 Q N 0.834 120.660 119.800 0.044 0.000 2.248 164 Q HA 0.641 4.980 4.340 -0.001 0.000 0.263 164 Q C -1.356 174.664 176.000 0.032 0.000 1.007 164 Q CA -0.741 55.084 55.803 0.037 0.000 0.877 164 Q CB 1.295 30.052 28.738 0.031 0.000 1.315 164 Q HN 0.658 nan 8.270 nan 0.000 0.454 165 I N 2.187 122.773 120.570 0.027 0.000 2.440 165 I HA 0.085 4.255 4.170 -0.001 0.000 0.294 165 I C 0.555 176.682 176.117 0.015 0.000 0.995 165 I CA 0.165 61.478 61.300 0.022 0.000 1.306 165 I CB 1.488 39.498 38.000 0.016 0.000 1.407 165 I HN 0.669 nan 8.210 nan 0.000 0.501 166 Q N 2.460 122.268 119.800 0.013 0.000 2.378 166 Q HA 0.473 4.812 4.340 -0.001 0.000 0.229 166 Q C 0.135 176.135 176.000 -0.000 0.000 0.882 166 Q CA 0.423 56.230 55.803 0.007 0.000 0.936 166 Q CB 1.128 29.871 28.738 0.008 0.000 1.092 166 Q HN 0.919 nan 8.270 nan 0.000 0.535 167 G N -0.449 108.350 108.800 -0.002 0.000 2.350 167 G HA2 0.265 4.224 3.960 -0.001 0.000 0.305 167 G HA3 0.265 4.224 3.960 -0.001 0.000 0.305 167 G C -1.644 173.247 174.900 -0.015 0.000 1.479 167 G CA -1.157 43.937 45.100 -0.011 0.000 0.949 167 G HN -0.001 nan 8.290 nan 0.000 0.651 168 R N -0.037 120.447 120.500 -0.027 0.000 2.549 168 R HA 0.806 5.146 4.340 -0.001 0.000 0.267 168 R C -0.019 176.262 176.300 -0.032 0.000 1.045 168 R CA -0.605 55.474 56.100 -0.035 0.000 1.115 168 R CB 1.401 31.666 30.300 -0.058 0.000 1.121 168 R HN 0.730 nan 8.270 nan 0.000 0.543 169 E N 0.330 120.513 120.200 -0.029 0.000 2.677 169 E HA 0.312 4.662 4.350 -0.001 0.000 0.330 169 E C -0.347 176.244 176.600 -0.015 0.000 0.933 169 E CA 0.181 56.564 56.400 -0.029 0.000 0.797 169 E CB 0.636 30.316 29.700 -0.034 0.000 1.326 169 E HN 0.715 nan 8.360 nan 0.000 0.404 170 G N 4.473 113.257 108.800 -0.026 0.000 2.564 170 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.273 170 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.273 170 G C 0.353 175.224 174.900 -0.047 0.000 1.242 170 G CA 0.422 45.513 45.100 -0.014 0.000 0.951 170 G HN 0.669 nan 8.290 nan 0.000 0.564 171 D N -0.204 120.168 120.400 -0.047 0.000 2.348 171 D HA 0.160 4.800 4.640 -0.001 0.000 0.216 171 D C 0.971 176.958 176.300 -0.522 0.000 0.970 171 D CA 1.014 54.850 54.000 -0.274 0.000 0.889 171 D CB -0.027 40.613 40.800 -0.266 0.000 0.912 171 D HN 0.385 nan 8.370 nan 0.000 0.524 172 Y N -0.687 119.463 120.300 -0.249 0.000 2.545 172 Y HA 0.440 4.990 4.550 -0.001 0.000 0.324 172 Y C 0.227 176.048 175.900 -0.131 0.000 1.220 172 Y CA -1.019 56.966 58.100 -0.190 0.000 1.290 172 Y CB 1.619 40.017 38.460 -0.104 0.000 1.355 172 Y HN -0.348 nan 8.280 nan 0.000 0.516 173 V N 2.493 122.468 119.914 0.103 0.000 2.808 173 V HA 0.499 4.618 4.120 -0.001 0.000 0.308 173 V C -1.303 174.833 176.094 0.069 0.000 1.099 173 V CA -0.818 61.508 62.300 0.042 0.000 0.920 173 V CB 1.535 33.358 31.823 0.000 0.000 1.014 173 V HN 0.543 nan 8.190 nan 0.000 0.425 174 I N 6.663 127.255 120.570 0.036 0.000 2.474 174 I HA 0.447 4.617 4.170 -0.001 0.000 0.287 174 I C 0.154 176.294 176.117 0.037 0.000 1.048 174 I CA 0.348 61.669 61.300 0.034 0.000 1.383 174 I CB 1.100 39.106 38.000 0.010 0.000 1.412 174 I HN 0.504 nan 8.210 nan 0.000 0.531 175 L N 5.090 126.341 121.223 0.046 0.000 2.323 175 L HA 0.614 4.954 4.340 -0.001 0.000 0.265 175 L C -0.262 176.631 176.870 0.038 0.000 1.012 175 L CA -1.224 53.643 54.840 0.045 0.000 0.820 175 L CB 2.044 44.139 42.059 0.060 0.000 1.334 175 L HN 0.464 nan 8.230 nan 0.000 0.427 176 R N 2.056 122.578 120.500 0.036 0.000 2.287 176 R HA 0.495 4.835 4.340 -0.001 0.000 0.316 176 R C -1.296 175.026 176.300 0.037 0.000 1.050 176 R CA -0.282 55.838 56.100 0.033 0.000 0.983 176 R CB 0.107 30.424 30.300 0.028 0.000 1.140 176 R HN 0.481 nan 8.270 nan 0.000 0.528 177 L N 6.254 127.500 121.223 0.037 0.000 2.452 177 L HA 0.289 4.629 4.340 -0.001 0.000 0.267 177 L C -1.209 175.682 176.870 0.035 0.000 1.188 177 L CA -1.989 52.874 54.840 0.039 0.000 0.821 177 L CB 0.806 42.888 42.059 0.037 0.000 1.102 177 L HN 0.503 nan 8.230 nan 0.000 0.470 178 P HA -0.150 nan 4.420 nan 0.000 0.218 178 P C 1.312 178.629 177.300 0.028 0.000 1.146 178 P CA 1.085 64.206 63.100 0.034 0.000 0.813 178 P CB 0.242 31.963 31.700 0.036 0.000 0.778 179 S N -1.764 113.951 115.700 0.026 0.000 2.345 179 S HA 0.057 4.526 4.470 -0.001 0.000 0.220 179 S C 1.864 176.477 174.600 0.021 0.000 1.031 179 S CA 1.705 59.918 58.200 0.022 0.000 0.996 179 S CB -0.822 62.391 63.200 0.020 0.000 0.882 179 S HN 0.385 nan 8.310 nan 0.000 0.445 180 G N 0.318 109.131 108.800 0.022 0.000 2.738 180 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.195 180 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.195 180 G C -0.312 174.600 174.900 0.020 0.000 1.001 180 G CA -0.498 44.613 45.100 0.020 0.000 0.759 180 G HN 0.406 nan 8.290 nan 0.000 0.494 181 E N 0.527 120.740 120.200 0.022 0.000 2.502 181 E HA 0.244 4.593 4.350 -0.001 0.000 0.261 181 E C 0.007 176.623 176.600 0.026 0.000 0.974 181 E CA 0.437 56.851 56.400 0.023 0.000 0.936 181 E CB 0.596 30.312 29.700 0.027 0.000 0.926 181 E HN 0.295 nan 8.360 nan 0.000 0.459 182 L N 4.885 126.122 121.223 0.023 0.000 2.371 182 L HA 0.294 4.634 4.340 -0.001 0.000 0.262 182 L C 0.291 177.177 176.870 0.027 0.000 1.054 182 L CA -0.413 54.441 54.840 0.023 0.000 0.924 182 L CB 0.180 42.246 42.059 0.012 0.000 1.295 182 L HN 0.371 nan 8.230 nan 0.000 0.441 183 R N 1.847 122.374 120.500 0.046 0.000 2.604 183 R HA 0.537 4.877 4.340 -0.001 0.000 0.287 183 R C -0.807 175.540 176.300 0.079 0.000 0.970 183 R CA -0.889 55.251 56.100 0.066 0.000 0.946 183 R CB 1.650 32.006 30.300 0.092 0.000 1.127 183 R HN 0.239 nan 8.270 nan 0.000 0.473 184 K N 2.088 122.531 120.400 0.070 0.000 2.322 184 K HA 0.256 4.576 4.320 -0.001 0.000 0.283 184 K C -0.670 176.108 176.600 0.298 0.000 1.042 184 K CA -0.549 55.797 56.287 0.098 0.000 0.958 184 K CB 1.609 34.034 32.500 -0.126 0.000 0.984 184 K HN 0.303 nan 8.250 nan 0.000 0.473 185 V N 2.138 122.266 119.914 0.356 0.000 2.715 185 V HA 0.148 4.268 4.120 -0.001 0.000 0.310 185 V C -0.151 176.188 176.094 0.408 0.000 1.054 185 V CA -1.048 61.498 62.300 0.411 0.000 0.928 185 V CB 1.525 33.477 31.823 0.215 0.000 1.007 185 V HN 0.768 nan 8.190 nan 0.000 0.437 186 H N 1.541 120.673 119.070 0.104 0.000 2.757 186 H HA 0.314 4.870 4.556 -0.001 0.000 0.370 186 H C 1.275 176.469 175.328 -0.224 0.000 1.172 186 H CA 1.141 56.900 56.048 -0.481 0.000 1.426 186 H CB 1.516 30.967 29.762 -0.519 0.000 1.438 186 H HN 0.740 nan 8.280 nan 0.000 0.612 187 G N 1.966 110.385 108.800 -0.635 0.000 2.402 187 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.216 187 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.216 187 G C 1.051 175.932 174.900 -0.032 0.000 1.162 187 G CA 0.260 45.196 45.100 -0.272 0.000 0.777 187 G HN 0.673 nan 8.290 nan 0.000 0.539 188 E N -0.076 120.237 120.200 0.189 0.000 2.515 188 E HA -0.028 4.321 4.350 -0.001 0.000 0.201 188 E C 0.568 177.195 176.600 0.046 0.000 1.071 188 E CA -0.021 56.445 56.400 0.110 0.000 0.880 188 E CB -0.442 29.318 29.700 0.100 0.000 0.828 188 E HN 0.248 nan 8.360 nan 0.000 0.540 189 C N 2.247 121.593 119.300 0.077 0.000 2.624 189 C HA 0.119 4.579 4.460 -0.001 0.000 0.397 189 C C 0.931 175.977 174.990 0.093 0.000 1.331 189 C CA -0.829 58.239 59.018 0.084 0.000 1.716 189 C CB -1.696 26.107 27.740 0.104 0.000 2.452 189 C HN 0.193 nan 8.230 nan 0.000 0.586 190 Y N 1.360 121.676 120.300 0.027 0.000 2.279 190 Y HA 0.382 4.931 4.550 -0.001 0.000 0.350 190 Y C 0.784 176.746 175.900 0.103 0.000 1.288 190 Y CA 0.988 59.145 58.100 0.094 0.000 1.547 190 Y CB 0.417 39.005 38.460 0.212 0.000 1.381 190 Y HN 0.805 nan 8.280 nan 0.000 0.630 191 A N 0.758 123.715 122.820 0.230 0.000 2.483 191 A HA 0.331 4.650 4.320 -0.001 0.000 0.315 191 A C -0.673 176.928 177.584 0.029 0.000 1.027 191 A CA -0.405 51.699 52.037 0.112 0.000 0.996 191 A CB -0.227 18.808 19.000 0.059 0.000 1.288 191 A HN 0.665 nan 8.150 nan 0.000 0.371 192 T N 1.455 115.968 114.554 -0.067 0.000 2.834 192 T HA 0.434 4.784 4.350 -0.001 0.000 0.298 192 T C 0.442 174.937 174.700 -0.340 0.000 0.966 192 T CA 0.376 62.365 62.100 -0.185 0.000 1.141 192 T CB 0.391 69.142 68.868 -0.195 0.000 0.905 192 T HN 1.871 nan 8.240 nan 0.000 0.535 193 V N 5.892 125.733 119.914 -0.122 0.000 2.763 193 V HA 0.582 4.701 4.120 -0.001 0.000 0.306 193 V C 1.021 177.141 176.094 0.043 0.000 1.059 193 V CA 1.656 63.933 62.300 -0.038 0.000 1.138 193 V CB -0.169 31.662 31.823 0.014 0.000 0.940 193 V HN 1.643 nan 8.190 nan 0.000 0.489 194 G N 3.877 112.748 108.800 0.117 0.000 2.483 194 G HA2 0.430 4.390 3.960 -0.001 0.000 0.521 194 G HA3 0.430 4.390 3.960 -0.001 0.000 0.521 194 G C -0.467 174.631 174.900 0.331 0.000 1.278 194 G CA -0.218 45.006 45.100 0.207 0.000 0.965 194 G HN 2.010 nan 8.290 nan 0.000 0.504 195 A N -1.090 121.855 122.820 0.208 0.000 2.337 195 A HA 0.885 5.205 4.320 -0.001 0.000 0.331 195 A C 0.469 178.000 177.584 -0.088 0.000 1.137 195 A CA 0.068 52.170 52.037 0.109 0.000 0.807 195 A CB 1.540 20.577 19.000 0.060 0.000 1.250 195 A HN 1.985 nan 8.150 nan 0.000 0.468 196 V N 1.858 121.675 119.914 -0.162 0.000 2.872 196 V HA 0.278 4.398 4.120 -0.001 0.000 0.307 196 V C 1.781 177.788 176.094 -0.145 0.000 1.072 196 V CA 0.700 62.836 62.300 -0.274 0.000 1.148 196 V CB 0.495 32.233 31.823 -0.142 0.000 0.954 196 V HN 1.211 nan 8.190 nan 0.000 0.490 197 G N 2.488 111.201 108.800 -0.146 0.000 2.393 197 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.151 197 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.151 197 G C 0.565 175.444 174.900 -0.036 0.000 1.696 197 G CA 0.312 45.366 45.100 -0.077 0.000 1.004 197 G HN 0.937 nan 8.290 nan 0.000 0.430 198 N N 1.038 119.726 118.700 -0.021 0.000 1.939 198 N HA 0.058 4.798 4.740 -0.001 0.000 0.301 198 N C 1.036 176.566 175.510 0.034 0.000 1.353 198 N CA 0.286 53.341 53.050 0.008 0.000 0.851 198 N CB 0.164 38.656 38.487 0.009 0.000 1.153 198 N HN 0.423 nan 8.380 nan 0.000 0.496 199 A N 3.466 126.308 122.820 0.037 0.000 2.167 199 A HA 0.039 4.359 4.320 -0.001 0.000 0.208 199 A C 1.291 178.912 177.584 0.062 0.000 1.198 199 A CA 0.117 52.183 52.037 0.049 0.000 0.863 199 A CB 0.344 19.360 19.000 0.026 0.000 0.904 199 A HN 0.710 nan 8.150 nan 0.000 0.484 200 D N -0.394 120.036 120.400 0.050 0.000 2.371 200 D HA -0.078 4.562 4.640 -0.001 0.000 0.234 200 D C 1.252 177.591 176.300 0.066 0.000 1.049 200 D CA 0.638 54.660 54.000 0.036 0.000 0.907 200 D CB -0.160 40.645 40.800 0.009 0.000 0.891 200 D HN 0.669 nan 8.370 nan 0.000 0.531 201 H N 2.317 121.389 119.070 0.004 0.000 2.353 201 H HA -0.116 4.439 4.556 -0.001 0.000 0.300 201 H C 1.896 177.236 175.328 0.021 0.000 1.090 201 H CA 2.035 58.094 56.048 0.018 0.000 1.327 201 H CB 0.210 29.988 29.762 0.027 0.000 1.383 201 H HN 0.127 nan 8.280 nan 0.000 0.508 202 K N -0.453 119.852 120.400 -0.158 0.000 2.281 202 K HA -0.110 4.210 4.320 -0.001 0.000 0.203 202 K C 1.104 177.614 176.600 -0.150 0.000 1.046 202 K CA 1.632 57.791 56.287 -0.212 0.000 0.938 202 K CB -0.018 32.434 32.500 -0.080 0.000 0.737 202 K HN 0.207 nan 8.250 nan 0.000 0.458 203 N N 1.094 119.743 118.700 -0.086 0.000 2.461 203 N HA 0.076 4.815 4.740 -0.001 0.000 0.188 203 N C -0.128 175.361 175.510 -0.034 0.000 1.134 203 N CA 0.077 53.099 53.050 -0.046 0.000 0.878 203 N CB -0.233 38.241 38.487 -0.020 0.000 0.972 203 N HN 0.339 nan 8.380 nan 0.000 0.456 204 I N -1.491 119.047 120.570 -0.053 0.000 2.638 204 I HA 0.225 4.395 4.170 -0.001 0.000 0.286 204 I C 0.141 176.254 176.117 -0.007 0.000 1.088 204 I CA -1.023 60.273 61.300 -0.006 0.000 1.397 204 I CB 0.406 38.424 38.000 0.029 0.000 1.414 204 I HN -0.345 nan 8.210 nan 0.000 0.566 205 V N 6.419 126.352 119.914 0.032 0.000 2.407 205 V HA 0.278 4.398 4.120 -0.001 0.000 0.291 205 V C 1.046 177.159 176.094 0.033 0.000 1.018 205 V CA -0.530 61.785 62.300 0.025 0.000 0.842 205 V CB 1.288 33.143 31.823 0.053 0.000 0.996 205 V HN 0.837 nan 8.190 nan 0.000 0.426 206 L N 3.756 124.978 121.223 -0.002 0.000 2.046 206 L HA 0.067 4.407 4.340 -0.001 0.000 0.208 206 L C 1.958 178.797 176.870 -0.053 0.000 1.077 206 L CA 1.898 56.721 54.840 -0.027 0.000 0.747 206 L CB -0.571 41.453 42.059 -0.059 0.000 0.896 206 L HN 1.016 nan 8.230 nan 0.000 0.432 207 G N 0.577 109.356 108.800 -0.035 0.000 2.779 207 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.284 207 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.284 207 G C 0.208 175.062 174.900 -0.077 0.000 1.326 207 G CA 0.334 45.424 45.100 -0.017 0.000 0.983 207 G HN 0.479 nan 8.290 nan 0.000 0.555 208 K N 1.315 121.639 120.400 -0.126 0.000 2.286 208 K HA 0.651 4.970 4.320 -0.001 0.000 0.256 208 K C 1.576 178.051 176.600 -0.209 0.000 0.999 208 K CA 0.669 56.860 56.287 -0.159 0.000 0.908 208 K CB 0.712 33.099 32.500 -0.188 0.000 0.981 208 K HN 1.266 nan 8.250 nan 0.000 0.500 209 A N 1.921 124.632 122.820 -0.182 0.000 2.015 209 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 209 A C 2.252 179.665 177.584 -0.285 0.000 1.163 209 A CA 1.538 53.466 52.037 -0.182 0.000 0.646 209 A CB -1.322 17.607 19.000 -0.120 0.000 0.806 209 A HN 0.973 nan 8.150 nan 0.000 0.448 210 G N -0.079 108.484 108.800 -0.395 0.000 2.513 210 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.219 210 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.219 210 G C 1.745 175.912 174.900 -1.222 0.000 1.160 210 G CA 1.096 45.784 45.100 -0.687 0.000 0.767 210 G HN 0.567 nan 8.290 nan 0.000 0.571 211 R N 0.052 119.877 120.500 -1.124 0.000 2.152 211 R HA 0.005 4.344 4.340 -0.001 0.000 0.232 211 R C 2.964 179.077 176.300 -0.312 0.000 1.117 211 R CA 1.146 56.731 56.100 -0.858 0.000 0.981 211 R CB -0.177 29.860 30.300 -0.439 0.000 0.870 211 R HN 0.328 nan 8.270 nan 0.000 0.451 212 S N 0.075 115.623 115.700 -0.252 0.000 2.368 212 S HA -0.043 4.426 4.470 -0.001 0.000 0.224 212 S C 1.770 176.356 174.600 -0.024 0.000 1.029 212 S CA 0.854 59.001 58.200 -0.088 0.000 0.988 212 S CB 0.038 63.191 63.200 -0.079 0.000 0.838 212 S HN 0.233 nan 8.310 nan 0.000 0.462 213 R N 0.663 121.115 120.500 -0.080 0.000 2.073 213 R HA -0.039 4.301 4.340 -0.001 0.000 0.234 213 R C 1.918 178.357 176.300 0.232 0.000 1.134 213 R CA 1.026 57.160 56.100 0.056 0.000 0.952 213 R CB -1.060 29.269 30.300 0.048 0.000 0.850 213 R HN 0.484 nan 8.270 nan 0.000 0.433 214 W N 1.341 122.688 121.300 0.079 0.000 2.325 214 W HA -0.089 4.571 4.660 -0.000 0.000 0.299 214 W C 2.034 178.623 176.519 0.117 0.000 1.215 214 W CA 0.534 57.941 57.345 0.103 0.000 1.244 214 W CB -0.988 28.521 29.460 0.082 0.000 1.140 214 W HN 0.050 nan 8.180 nan 0.000 0.523 215 L N -0.064 121.350 121.223 0.318 0.000 2.610 215 L HA 0.172 4.511 4.340 -0.001 0.000 0.232 215 L C 1.777 178.757 176.870 0.184 0.000 1.149 215 L CA 0.928 55.905 54.840 0.229 0.000 0.872 215 L CB -1.081 41.084 42.059 0.178 0.000 0.992 215 L HN 0.251 nan 8.230 nan 0.000 0.447 216 G N 0.960 109.870 108.800 0.182 0.000 2.132 216 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.234 216 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.234 216 G C 0.141 175.119 174.900 0.130 0.000 0.989 216 G CA -0.398 44.792 45.100 0.150 0.000 0.676 216 G HN 0.413 nan 8.290 nan 0.000 0.522 217 R N 0.923 121.493 120.500 0.117 0.000 2.198 217 R HA 0.438 4.778 4.340 -0.001 0.000 0.339 217 R C 0.704 177.065 176.300 0.101 0.000 1.020 217 R CA -0.811 55.355 56.100 0.110 0.000 0.864 217 R CB 0.941 31.288 30.300 0.078 0.000 1.105 217 R HN 0.137 nan 8.270 nan 0.000 0.463 218 R N 2.698 123.285 120.500 0.146 0.000 2.726 218 R HA 0.197 4.537 4.340 -0.001 0.000 0.272 218 R C -1.952 174.399 176.300 0.085 0.000 1.097 218 R CA -1.744 54.442 56.100 0.143 0.000 1.198 218 R CB -0.214 30.221 30.300 0.225 0.000 1.114 218 R HN 0.439 nan 8.270 nan 0.000 0.550 219 P HA 0.020 nan 4.420 nan 0.000 0.268 219 P C -0.798 176.354 177.300 -0.248 0.000 1.204 219 P CA 0.287 63.357 63.100 -0.051 0.000 0.768 219 P CB 0.330 32.018 31.700 -0.021 0.000 0.842 220 H N 1.799 120.548 119.070 -0.536 0.000 2.638 220 H HA 0.393 4.949 4.556 -0.001 0.000 0.303 220 H C -0.701 174.234 175.328 -0.656 0.000 1.034 220 H CA -0.827 54.546 56.048 -1.126 0.000 1.225 220 H CB 0.723 30.004 29.762 -0.803 0.000 1.394 220 H HN 0.128 nan 8.280 nan 0.000 0.477 221 V N 6.745 126.245 119.914 -0.690 0.000 2.498 221 V HA 0.318 4.437 4.120 -0.001 0.000 0.279 221 V C 0.028 175.991 176.094 -0.217 0.000 1.048 221 V CA -0.429 61.719 62.300 -0.252 0.000 0.967 221 V CB 0.424 32.192 31.823 -0.092 0.000 0.988 221 V HN 0.875 nan 8.190 nan 0.000 0.473 222 R N 4.437 124.869 120.500 -0.113 0.000 2.738 222 R HA 0.275 4.614 4.340 -0.001 0.000 0.268 222 R C 1.522 177.678 176.300 -0.240 0.000 1.062 222 R CA 0.316 56.350 56.100 -0.108 0.000 1.158 222 R CB 0.279 30.543 30.300 -0.059 0.000 1.046 222 R HN 0.900 nan 8.270 nan 0.000 0.493 223 G N 0.807 109.353 108.800 -0.422 0.000 2.408 223 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 223 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 223 G C 1.368 176.101 174.900 -0.279 0.000 1.150 223 G CA 0.751 45.304 45.100 -0.912 0.000 0.776 223 G HN 0.661 nan 8.290 nan 0.000 0.542 224 A N 1.161 123.943 122.820 -0.063 0.000 1.978 224 A HA 0.266 4.586 4.320 -0.001 0.000 0.220 224 A C 2.668 180.242 177.584 -0.017 0.000 1.170 224 A CA 2.047 54.099 52.037 0.024 0.000 0.636 224 A CB -0.587 18.424 19.000 0.018 0.000 0.810 224 A HN 0.795 nan 8.150 nan 0.000 0.448 225 A N -1.123 121.665 122.820 -0.053 0.000 2.209 225 A HA 0.285 4.604 4.320 -0.001 0.000 0.212 225 A C 1.246 178.806 177.584 -0.041 0.000 1.158 225 A CA 0.525 52.535 52.037 -0.045 0.000 0.742 225 A CB -0.412 18.556 19.000 -0.052 0.000 0.790 225 A HN 0.582 nan 8.150 nan 0.000 0.472 226 M N -0.797 118.774 119.600 -0.048 0.000 2.527 226 M HA 0.249 4.728 4.480 -0.001 0.000 0.283 226 M C -0.118 176.181 176.300 -0.001 0.000 1.188 226 M CA -0.346 54.936 55.300 -0.030 0.000 0.941 226 M CB 0.481 33.055 32.600 -0.043 0.000 1.498 226 M HN 0.194 nan 8.290 nan 0.000 0.510 227 N N 0.834 119.533 118.700 -0.000 0.000 2.482 227 N HA 0.282 5.021 4.740 -0.001 0.000 0.279 227 N C -1.915 173.600 175.510 0.008 0.000 1.182 227 N CA -1.598 51.454 53.050 0.003 0.000 0.969 227 N CB 1.104 39.588 38.487 -0.005 0.000 1.201 227 N HN 0.384 nan 8.380 nan 0.000 0.523 228 P HA -0.134 nan 4.420 nan 0.000 0.218 228 P C 1.061 178.348 177.300 -0.021 0.000 1.146 228 P CA 1.229 64.327 63.100 -0.003 0.000 0.813 228 P CB 0.106 31.803 31.700 -0.006 0.000 0.778 229 V N 0.078 119.980 119.914 -0.020 0.000 2.970 229 V HA -0.093 4.026 4.120 -0.001 0.000 0.260 229 V C 1.795 177.864 176.094 -0.042 0.000 1.100 229 V CA 1.782 64.065 62.300 -0.029 0.000 1.122 229 V CB -1.046 30.764 31.823 -0.022 0.000 0.721 229 V HN 0.080 nan 8.190 nan 0.000 0.483 230 D N -1.953 118.427 120.400 -0.034 0.000 2.422 230 D HA 0.154 4.793 4.640 -0.001 0.000 0.218 230 D C 0.666 176.944 176.300 -0.038 0.000 1.047 230 D CA 0.603 54.578 54.000 -0.042 0.000 0.885 230 D CB 0.573 41.357 40.800 -0.027 0.000 1.035 230 D HN 0.475 nan 8.370 nan 0.000 0.502 231 H N -1.157 117.820 119.070 -0.155 0.000 3.094 231 H HA 0.126 4.682 4.556 -0.001 0.000 0.346 231 H C -2.286 172.954 175.328 -0.147 0.000 1.238 231 H CA -1.060 54.860 56.048 -0.212 0.000 1.209 231 H CB 2.592 32.221 29.762 -0.223 0.000 1.911 231 H HN -0.353 nan 8.280 nan 0.000 0.540 232 P HA -0.139 nan 4.420 nan 0.000 0.216 232 P C 0.645 178.036 177.300 0.152 0.000 1.153 232 P CA 1.369 64.344 63.100 -0.209 0.000 0.858 232 P CB 0.138 31.623 31.700 -0.359 0.000 0.789 233 H N -1.278 117.905 119.070 0.188 0.000 2.562 233 H HA 0.184 4.739 4.556 -0.001 0.000 0.274 233 H C 1.673 177.056 175.328 0.093 0.000 1.038 233 H CA 0.217 56.363 56.048 0.164 0.000 1.161 233 H CB -1.384 28.488 29.762 0.184 0.000 1.318 233 H HN 0.092 nan 8.280 nan 0.000 0.617 234 G N 0.367 109.282 108.800 0.192 0.000 3.262 234 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.222 234 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.222 234 G C 1.645 176.573 174.900 0.047 0.000 1.269 234 G CA 0.395 45.548 45.100 0.088 0.000 1.032 234 G HN 0.497 nan 8.290 nan 0.000 0.502 235 G N 0.475 109.303 108.800 0.047 0.000 2.418 235 G HA2 0.166 4.126 3.960 -0.001 0.000 0.217 235 G HA3 0.166 4.126 3.960 -0.001 0.000 0.217 235 G C 1.743 176.648 174.900 0.008 0.000 1.158 235 G CA 0.835 45.945 45.100 0.018 0.000 0.771 235 G HN 1.293 nan 8.290 nan 0.000 0.545 236 G N 0.121 108.927 108.800 0.010 0.000 2.587 236 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.246 236 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.246 236 G C 0.795 175.692 174.900 -0.005 0.000 1.058 236 G CA 0.779 45.880 45.100 0.001 0.000 0.658 236 G HN 0.508 nan 8.290 nan 0.000 0.538 237 E N 2.529 122.726 120.200 -0.005 0.000 2.847 237 E HA 0.339 4.688 4.350 -0.001 0.000 0.290 237 E C 1.197 177.792 176.600 -0.010 0.000 1.103 237 E CA 1.127 57.523 56.400 -0.007 0.000 1.173 237 E CB -1.375 28.321 29.700 -0.007 0.000 1.045 237 E HN 1.720 nan 8.360 nan 0.000 0.461 238 G N 3.678 112.472 108.800 -0.010 0.000 3.413 238 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.556 238 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.556 238 G C -0.056 174.836 174.900 -0.014 0.000 0.870 238 G CA -0.256 44.837 45.100 -0.012 0.000 0.729 238 G HN 0.504 nan 8.290 nan 0.000 0.428 239 R N -0.325 120.165 120.500 -0.015 0.000 2.114 239 R HA -0.068 4.272 4.340 -0.001 0.000 0.164 239 R C 1.281 177.568 176.300 -0.021 0.000 0.443 239 R CA 1.404 57.493 56.100 -0.018 0.000 0.438 239 R CB -1.362 28.927 30.300 -0.019 0.000 1.627 239 R HN 1.624 nan 8.270 nan 0.000 0.550 240 A N 3.542 126.349 122.820 -0.022 0.000 2.246 240 A HA 0.713 5.033 4.320 -0.001 0.000 0.291 240 A C -1.733 175.826 177.584 -0.041 0.000 1.103 240 A CA -1.039 50.981 52.037 -0.027 0.000 0.844 240 A CB 0.371 19.357 19.000 -0.023 0.000 1.136 240 A HN 0.328 nan 8.150 nan 0.000 0.500 241 P HA 0.620 nan 4.420 nan 0.000 0.290 241 P C -1.159 176.075 177.300 -0.109 0.000 1.283 241 P CA -0.943 62.115 63.100 -0.070 0.000 0.869 241 P CB 0.592 32.260 31.700 -0.054 0.000 1.100 242 R N 0.443 120.840 120.500 -0.172 0.000 2.494 242 R HA 0.322 4.662 4.340 -0.001 0.000 0.291 242 R C 1.455 177.666 176.300 -0.148 0.000 0.953 242 R CA 0.602 56.538 56.100 -0.273 0.000 1.098 242 R CB -1.190 28.925 30.300 -0.309 0.000 0.911 242 R HN 0.757 nan 8.270 nan 0.000 0.407 243 G N 1.708 110.437 108.800 -0.117 0.000 3.605 243 G HA2 0.206 4.165 3.960 -0.001 0.000 0.277 243 G HA3 0.206 4.165 3.960 -0.001 0.000 0.277 243 G C 0.087 174.964 174.900 -0.038 0.000 1.093 243 G CA -0.120 44.945 45.100 -0.058 0.000 0.821 243 G HN 0.422 nan 8.290 nan 0.000 0.532 244 R N -0.588 119.884 120.500 -0.046 0.000 2.716 244 R HA 0.530 4.869 4.340 -0.001 0.000 0.271 244 R C -3.068 173.233 176.300 0.002 0.000 1.028 244 R CA -1.306 54.789 56.100 -0.007 0.000 0.883 244 R CB 1.081 31.394 30.300 0.022 0.000 1.250 244 R HN -0.166 nan 8.270 nan 0.000 0.465 245 P HA 0.188 nan 4.420 nan 0.000 0.266 245 P C -2.483 174.872 177.300 0.091 0.000 1.215 245 P CA -0.875 62.255 63.100 0.048 0.000 0.763 245 P CB 0.194 31.929 31.700 0.057 0.000 0.806 246 P HA 0.036 nan 4.420 nan 0.000 0.259 246 P C -0.606 176.826 177.300 0.219 0.000 1.163 246 P CA 1.015 64.253 63.100 0.231 0.000 0.760 246 P CB 0.233 32.039 31.700 0.178 0.000 0.762 247 A N 3.013 125.961 122.820 0.214 0.000 2.423 247 A HA 0.681 5.000 4.320 -0.001 0.000 0.304 247 A C 0.105 177.438 177.584 -0.419 0.000 1.104 247 A CA -0.436 51.532 52.037 -0.115 0.000 0.757 247 A CB 1.080 19.996 19.000 -0.139 0.000 1.313 247 A HN 0.490 nan 8.150 nan 0.000 0.423 248 S N 0.765 116.052 115.700 -0.688 0.000 2.614 248 S HA 0.380 4.850 4.470 -0.001 0.000 0.265 248 S C -1.958 172.105 174.600 -0.896 0.000 1.303 248 S CA -0.686 56.996 58.200 -0.862 0.000 1.000 248 S CB 0.390 62.514 63.200 -1.795 0.000 0.935 248 S HN 0.374 nan 8.310 nan 0.000 0.551 249 P HA -0.085 nan 4.420 nan 0.000 0.218 249 P C 0.654 177.310 177.300 -1.074 0.000 1.146 249 P CA 1.368 63.778 63.100 -1.150 0.000 0.813 249 P CB -0.030 30.819 31.700 -1.419 0.000 0.778 250 W N -2.163 118.876 121.300 -0.435 0.000 3.211 250 W HA 0.382 5.041 4.660 -0.001 0.000 0.292 250 W C 1.375 177.711 176.519 -0.305 0.000 1.268 250 W CA 0.744 57.923 57.345 -0.277 0.000 1.702 250 W CB -0.174 29.241 29.460 -0.074 0.000 1.092 250 W HN 0.146 nan 8.180 nan 0.000 0.643 251 G N 0.333 108.926 108.800 -0.345 0.000 2.697 251 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.200 251 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.200 251 G C 0.161 174.962 174.900 -0.165 0.000 1.106 251 G CA -0.250 44.725 45.100 -0.209 0.000 0.748 251 G HN 0.143 nan 8.290 nan 0.000 0.503 252 W N 2.827 124.187 121.300 0.099 0.000 2.209 252 W HA 0.576 5.235 4.660 -0.001 0.000 0.344 252 W C 0.244 176.811 176.519 0.079 0.000 1.285 252 W CA -0.166 57.228 57.345 0.082 0.000 1.267 252 W CB -0.112 29.399 29.460 0.085 0.000 1.167 252 W HN 0.390 nan 8.180 nan 0.000 0.574 253 Q N 1.073 121.098 119.800 0.375 0.000 2.394 253 Q HA 0.089 4.428 4.340 -0.001 0.000 0.248 253 Q C 0.741 177.002 176.000 0.434 0.000 0.992 253 Q CA 0.293 56.257 55.803 0.269 0.000 0.888 253 Q CB 1.043 29.896 28.738 0.191 0.000 1.257 253 Q HN 0.597 nan 8.270 nan 0.000 0.462 254 T N -0.764 113.968 114.554 0.298 0.000 3.058 254 T HA 0.069 4.418 4.350 -0.001 0.000 0.278 254 T C 0.976 175.808 174.700 0.220 0.000 0.974 254 T CA -0.157 62.156 62.100 0.354 0.000 0.893 254 T CB 0.282 69.338 68.868 0.313 0.000 1.138 254 T HN 0.637 nan 8.240 nan 0.000 0.529 255 K N 0.019 120.519 120.400 0.167 0.000 2.432 255 K HA 0.352 4.671 4.320 -0.001 0.000 0.196 255 K C 1.476 178.134 176.600 0.097 0.000 1.038 255 K CA 1.027 57.384 56.287 0.117 0.000 0.986 255 K CB 0.180 32.736 32.500 0.093 0.000 0.782 255 K HN 0.261 nan 8.250 nan 0.000 0.485 256 G N 0.967 109.831 108.800 0.107 0.000 4.589 256 G HA2 0.018 3.978 3.960 -0.001 0.000 0.218 256 G HA3 0.018 3.978 3.960 -0.001 0.000 0.218 256 G C -0.531 174.412 174.900 0.071 0.000 0.678 256 G CA -0.681 44.466 45.100 0.077 0.000 0.859 256 G HN 0.130 nan 8.290 nan 0.000 0.650 257 L N 2.179 123.461 121.223 0.097 0.000 2.615 257 L HA 0.267 4.606 4.340 -0.001 0.000 0.271 257 L C 0.377 177.263 176.870 0.027 0.000 1.183 257 L CA 0.153 55.039 54.840 0.076 0.000 0.933 257 L CB 0.369 42.504 42.059 0.126 0.000 1.199 257 L HN -0.002 nan 8.230 nan 0.000 0.487 258 K N 2.984 123.389 120.400 0.008 0.000 2.322 258 K HA 0.146 4.466 4.320 -0.001 0.000 0.283 258 K C -0.100 176.471 176.600 -0.049 0.000 1.042 258 K CA -0.020 56.257 56.287 -0.017 0.000 0.958 258 K CB 0.909 33.404 32.500 -0.009 0.000 0.984 258 K HN 0.533 nan 8.250 nan 0.000 0.473 259 T N 3.709 118.214 114.554 -0.082 0.000 2.840 259 T HA 0.454 4.804 4.350 -0.001 0.000 0.287 259 T C -1.077 173.566 174.700 -0.096 0.000 0.991 259 T CA -0.806 61.223 62.100 -0.120 0.000 0.964 259 T CB 0.498 69.235 68.868 -0.218 0.000 0.954 259 T HN 0.742 nan 8.240 nan 0.000 0.438 260 R N 4.316 124.769 120.500 -0.078 0.000 2.904 260 R HA 0.069 4.409 4.340 -0.001 0.000 0.288 260 R C -0.861 175.410 176.300 -0.048 0.000 0.841 260 R CA -0.510 55.553 56.100 -0.062 0.000 0.888 260 R CB 0.276 30.548 30.300 -0.046 0.000 1.448 260 R HN 0.922 nan 8.270 nan 0.000 0.352 261 K N 4.126 124.495 120.400 -0.051 0.000 2.477 261 K HA -0.119 4.201 4.320 -0.001 0.000 0.275 261 K C 0.321 176.904 176.600 -0.029 0.000 1.054 261 K CA 0.375 56.638 56.287 -0.039 0.000 1.135 261 K CB 0.589 33.065 32.500 -0.040 0.000 0.854 261 K HN 0.543 nan 8.250 nan 0.000 0.484 262 R N 2.504 122.991 120.500 -0.022 0.000 2.075 262 R HA -0.142 4.198 4.340 -0.001 0.000 0.232 262 R C 1.553 177.847 176.300 -0.010 0.000 1.126 262 R CA 1.814 57.906 56.100 -0.014 0.000 0.963 262 R CB -0.334 29.960 30.300 -0.010 0.000 0.858 262 R HN 0.711 nan 8.270 nan 0.000 0.435 263 R N 1.911 122.404 120.500 -0.011 0.000 2.386 263 R HA 0.077 4.416 4.340 -0.001 0.000 0.216 263 R C 0.046 176.339 176.300 -0.012 0.000 1.119 263 R CA 0.169 56.265 56.100 -0.008 0.000 1.158 263 R CB -0.254 30.041 30.300 -0.008 0.000 1.057 263 R HN 0.007 nan 8.270 nan 0.000 0.489 264 K N 2.456 122.846 120.400 -0.016 0.000 2.401 264 K HA 0.072 4.391 4.320 -0.001 0.000 0.278 264 K C -1.372 175.216 176.600 -0.020 0.000 1.018 264 K CA -1.634 54.639 56.287 -0.024 0.000 0.981 264 K CB 0.880 33.362 32.500 -0.030 0.000 0.933 264 K HN -0.091 nan 8.250 nan 0.000 0.477 265 P HA -0.106 nan 4.420 nan 0.000 0.217 265 P C 0.693 177.949 177.300 -0.072 0.000 1.150 265 P CA 1.123 64.198 63.100 -0.042 0.000 0.832 265 P CB 0.212 31.866 31.700 -0.077 0.000 0.787 266 S N -0.060 115.570 115.700 -0.117 0.000 2.462 266 S HA -0.121 4.348 4.470 -0.001 0.000 0.243 266 S C 2.194 176.808 174.600 0.024 0.000 1.003 266 S CA 1.113 59.236 58.200 -0.128 0.000 0.970 266 S CB -0.926 62.219 63.200 -0.092 0.000 0.762 266 S HN 0.231 nan 8.310 nan 0.000 0.510 267 S N 1.813 117.533 115.700 0.034 0.000 2.359 267 S HA -0.208 4.262 4.470 -0.001 0.000 0.222 267 S C 1.764 176.430 174.600 0.110 0.000 1.038 267 S CA 1.745 59.979 58.200 0.055 0.000 1.051 267 S CB -0.219 63.000 63.200 0.032 0.000 0.944 267 S HN 0.743 nan 8.310 nan 0.000 0.433 268 R N 0.017 120.619 120.500 0.170 0.000 2.343 268 R HA 0.144 4.483 4.340 -0.001 0.000 0.202 268 R C 0.306 176.687 176.300 0.136 0.000 1.023 268 R CA 0.918 57.102 56.100 0.140 0.000 1.084 268 R CB -0.709 29.655 30.300 0.106 0.000 0.956 268 R HN 0.302 nan 8.270 nan 0.000 0.478 269 F N 0.137 120.038 119.950 -0.082 0.000 2.688 269 F HA 0.364 4.891 4.527 -0.001 0.000 0.310 269 F C 0.084 175.842 175.800 -0.070 0.000 1.098 269 F CA -1.409 56.524 58.000 -0.111 0.000 1.228 269 F CB 0.369 39.302 39.000 -0.112 0.000 1.042 269 F HN 0.043 nan 8.300 nan 0.000 0.557 270 I N -1.561 119.067 120.570 0.096 0.000 3.023 270 I HA 0.744 4.914 4.170 -0.001 0.000 0.312 270 I C -0.921 175.205 176.117 0.015 0.000 1.056 270 I CA -1.908 59.424 61.300 0.054 0.000 1.033 270 I CB 1.724 39.757 38.000 0.054 0.000 1.233 270 I HN -0.125 nan 8.210 nan 0.000 0.462 271 I N 2.760 123.337 120.570 0.012 0.000 2.627 271 I HA 0.811 4.980 4.170 -0.001 0.000 0.288 271 I C -0.045 176.076 176.117 0.007 0.000 1.202 271 I CA 0.001 61.302 61.300 0.002 0.000 1.050 271 I CB 1.337 39.332 38.000 -0.009 0.000 1.264 271 I HN 1.273 nan 8.210 nan 0.000 0.429 272 A N 0.000 122.824 122.820 0.006 0.000 2.254 272 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 272 A CA 0.000 52.041 52.037 0.007 0.000 0.836 272 A CB 0.000 19.005 19.000 0.008 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486