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 1x2h_1_C DATA FIRST_RESID 1 DATA SEQUENCE STLRLLISDS YDPWFNLAVE ECIFRQXPAT QRVLFLWRNA DTVVIGRAQN DATA SEQUENCE PWKECNTRRX EEDNVRLARR SSGGGAVFHD LGNTCFTFXA GKPEYDKTIS DATA SEQUENCE TSIVLNALNA LGVSAEASGR NDLVVKTVEG DRKVSGSAYR ETKDRGFHHG DATA SEQUENCE TLLLNADLSR LANYLNPDKK KLAAKGITSV RSRVTNLTEL LPGITHEQVC DATA SEQUENCE EAITEAFFAH YGERVEAEII SPNKTPDLPN FAETFARQSS WEWNFGQAPA DATA SEQUENCE FSHLLDERFT WGGVELHFDV EKGHITRAQV FTDSLNPAPL EALAGRLQGC DATA SEQUENCE LYRADXLQQE CEALLVDFPE QEKELRELSA WXAGAVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 T N 1.817 116.352 114.554 -0.031 0.000 3.043 2 T HA 0.297 4.647 4.350 -0.000 0.000 0.263 2 T C -0.202 174.449 174.700 -0.083 0.000 1.094 2 T CA 0.720 62.781 62.100 -0.065 0.000 1.127 2 T CB -0.156 68.656 68.868 -0.092 0.000 0.905 2 T HN -0.007 nan 8.240 nan 0.000 0.490 3 L N 3.031 124.231 121.223 -0.038 0.000 2.296 3 L HA 0.560 4.899 4.340 -0.000 0.000 0.286 3 L C 0.109 177.054 176.870 0.126 0.000 1.023 3 L CA -0.598 54.272 54.840 0.049 0.000 0.812 3 L CB 1.615 43.733 42.059 0.098 0.000 1.223 3 L HN 0.058 nan 8.230 nan 0.000 0.421 4 R N 2.909 123.487 120.500 0.129 0.000 2.486 4 R HA 0.645 4.985 4.340 -0.000 0.000 0.286 4 R C -1.064 175.313 176.300 0.129 0.000 0.999 4 R CA -0.986 55.176 56.100 0.103 0.000 0.993 4 R CB 2.095 32.415 30.300 0.035 0.000 1.084 4 R HN 0.364 nan 8.270 nan 0.000 0.487 5 L N 3.439 124.720 121.223 0.097 0.000 2.372 5 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 5 L C -1.322 175.560 176.870 0.019 0.000 0.989 5 L CA -0.288 54.561 54.840 0.015 0.000 0.841 5 L CB 1.176 43.273 42.059 0.063 0.000 1.225 5 L HN 0.450 nan 8.230 nan 0.000 0.414 6 L N 5.836 127.074 121.223 0.025 0.000 2.295 6 L HA 0.575 4.914 4.340 -0.000 0.000 0.285 6 L C -0.620 176.403 176.870 0.254 0.000 1.035 6 L CA -0.686 54.227 54.840 0.122 0.000 0.806 6 L CB 1.454 43.537 42.059 0.040 0.000 1.214 6 L HN 0.414 nan 8.230 nan 0.000 0.426 7 I N 2.023 122.719 120.570 0.209 0.000 2.433 7 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 7 I C 0.283 176.583 176.117 0.305 0.000 1.001 7 I CA -0.188 61.238 61.300 0.210 0.000 1.119 7 I CB 1.834 39.895 38.000 0.102 0.000 1.289 7 I HN 0.578 nan 8.210 nan 0.000 0.438 8 S N 3.461 119.402 115.700 0.401 0.000 2.554 8 S HA 0.242 4.712 4.470 -0.000 0.000 0.278 8 S C 0.415 175.145 174.600 0.217 0.000 1.242 8 S CA -0.249 58.205 58.200 0.423 0.000 1.051 8 S CB 0.842 64.404 63.200 0.603 0.000 0.986 8 S HN 0.606 nan 8.310 nan 0.000 0.502 9 D N 2.348 122.804 120.400 0.093 0.000 2.395 9 D HA 0.225 4.865 4.640 -0.000 0.000 0.213 9 D C 0.060 176.212 176.300 -0.247 0.000 1.110 9 D CA 0.110 54.072 54.000 -0.063 0.000 0.835 9 D CB 0.467 41.218 40.800 -0.082 0.000 0.965 9 D HN 0.389 nan 8.370 nan 0.000 0.505 10 S N -0.603 115.001 115.700 -0.160 0.000 2.509 10 S HA 0.270 4.740 4.470 -0.000 0.000 0.297 10 S C -0.226 174.327 174.600 -0.078 0.000 1.118 10 S CA -0.538 57.516 58.200 -0.243 0.000 1.074 10 S CB 0.461 63.495 63.200 -0.277 0.000 1.038 10 S HN 0.016 nan 8.310 nan 0.000 0.498 11 Y N 1.288 121.594 120.300 0.010 0.000 2.532 11 Y HA 0.312 4.862 4.550 -0.000 0.000 0.283 11 Y C 0.684 176.564 175.900 -0.032 0.000 1.181 11 Y CA -1.069 57.028 58.100 -0.005 0.000 1.256 11 Y CB -0.295 38.143 38.460 -0.037 0.000 1.112 11 Y HN 0.546 nan 8.280 nan 0.000 0.521 12 D N 2.763 123.239 120.400 0.126 0.000 2.374 12 D HA 0.064 4.704 4.640 -0.000 0.000 0.240 12 D C -1.630 174.680 176.300 0.017 0.000 1.229 12 D CA -2.304 51.742 54.000 0.076 0.000 0.895 12 D CB 1.408 42.337 40.800 0.215 0.000 1.046 12 D HN 0.072 nan 8.370 nan 0.000 0.498 13 P HA -0.146 nan 4.420 nan 0.000 0.217 13 P C 1.326 178.524 177.300 -0.170 0.000 1.148 13 P CA 1.020 63.933 63.100 -0.311 0.000 0.828 13 P CB 0.050 31.417 31.700 -0.554 0.000 0.783 14 W N -0.919 120.479 121.300 0.163 0.000 2.418 14 W HA -0.021 4.638 4.660 -0.000 0.000 0.292 14 W C 2.375 179.001 176.519 0.178 0.000 1.213 14 W CA 0.129 57.608 57.345 0.224 0.000 1.283 14 W CB -1.784 27.891 29.460 0.358 0.000 1.119 14 W HN -0.061 nan 8.180 nan 0.000 0.542 15 F N 2.507 122.547 119.950 0.150 0.000 2.084 15 F HA -0.215 4.312 4.527 -0.000 0.000 0.296 15 F C 2.064 177.743 175.800 -0.200 0.000 1.111 15 F CA 1.923 59.692 58.000 -0.385 0.000 1.224 15 F CB -0.782 37.968 39.000 -0.416 0.000 0.991 15 F HN -0.286 nan 8.300 nan 0.000 0.471 16 N N 0.963 119.600 118.700 -0.105 0.000 2.120 16 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 16 N C 2.110 177.365 175.510 -0.425 0.000 1.024 16 N CA 1.561 54.454 53.050 -0.262 0.000 0.852 16 N CB -0.773 37.523 38.487 -0.320 0.000 1.003 16 N HN 0.372 nan 8.380 nan 0.000 0.424 17 L N 0.901 121.922 121.223 -0.337 0.000 2.131 17 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 17 L C 2.299 179.045 176.870 -0.205 0.000 1.092 17 L CA 0.925 55.623 54.840 -0.235 0.000 0.759 17 L CB -0.253 41.767 42.059 -0.064 0.000 0.903 17 L HN 0.134 nan 8.230 nan 0.000 0.435 18 A N -0.969 121.691 122.820 -0.265 0.000 1.930 18 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 18 A C 2.218 179.618 177.584 -0.306 0.000 1.175 18 A CA 1.527 53.364 52.037 -0.333 0.000 0.627 18 A CB -0.625 18.069 19.000 -0.512 0.000 0.815 18 A HN 0.209 nan 8.150 nan 0.000 0.443 19 V N 0.172 119.856 119.914 -0.384 0.000 2.237 19 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 19 V C 2.399 178.290 176.094 -0.337 0.000 1.046 19 V CA 2.193 64.221 62.300 -0.453 0.000 1.007 19 V CB -1.010 30.192 31.823 -1.035 0.000 0.638 19 V HN 0.595 nan 8.190 nan 0.000 0.445 20 E N -0.118 119.940 120.200 -0.236 0.000 2.065 20 E HA -0.335 4.014 4.350 -0.000 0.000 0.201 20 E C 2.273 178.911 176.600 0.064 0.000 1.016 20 E CA 1.921 58.349 56.400 0.046 0.000 0.818 20 E CB -0.191 29.556 29.700 0.078 0.000 0.749 20 E HN 0.569 nan 8.360 nan 0.000 0.453 21 E N 0.337 120.501 120.200 -0.060 0.000 2.070 21 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 21 E C 2.085 178.690 176.600 0.008 0.000 1.004 21 E CA 1.257 57.622 56.400 -0.058 0.000 0.805 21 E CB -0.350 29.273 29.700 -0.130 0.000 0.744 21 E HN 0.225 nan 8.360 nan 0.000 0.451 22 C N -0.268 119.008 119.300 -0.040 0.000 2.429 22 C HA -0.079 4.380 4.460 -0.000 0.000 0.277 22 C C 2.601 177.606 174.990 0.026 0.000 1.262 22 C CA 0.613 59.622 59.018 -0.015 0.000 1.733 22 C CB -1.000 26.743 27.740 0.005 0.000 2.010 22 C HN 0.466 nan 8.230 nan 0.000 0.483 23 I N -0.198 120.401 120.570 0.049 0.000 2.208 23 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 23 I C 2.335 178.599 176.117 0.245 0.000 1.097 23 I CA 1.763 63.133 61.300 0.117 0.000 1.363 23 I CB -0.517 37.557 38.000 0.123 0.000 1.051 23 I HN 0.266 nan 8.210 nan 0.000 0.413 24 F N 2.135 122.172 119.950 0.145 0.000 2.069 24 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 24 F C 2.695 178.463 175.800 -0.054 0.000 1.113 24 F CA 1.880 59.870 58.000 -0.017 0.000 1.214 24 F CB -0.104 38.648 39.000 -0.413 0.000 0.978 24 F HN -0.004 nan 8.300 nan 0.000 0.474 25 R N -1.214 119.258 120.500 -0.048 0.000 2.369 25 R HA 0.188 4.527 4.340 -0.000 0.000 0.210 25 R C 0.630 176.878 176.300 -0.086 0.000 0.881 25 R CA -0.151 55.863 56.100 -0.142 0.000 1.031 25 R CB -0.363 29.898 30.300 -0.065 0.000 1.184 25 R HN 0.211 nan 8.270 nan 0.000 0.581 29 A N 0.176 122.981 122.820 -0.025 0.000 2.235 29 A HA 0.126 4.446 4.320 -0.000 0.000 0.208 29 A C 1.551 179.132 177.584 -0.004 0.000 1.172 29 A CA 1.675 53.702 52.037 -0.016 0.000 0.786 29 A CB -0.814 18.176 19.000 -0.016 0.000 0.804 29 A HN 0.659 nan 8.150 nan 0.000 0.479 30 T N 0.186 114.735 114.554 -0.008 0.000 2.684 30 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 30 T C 1.009 175.701 174.700 -0.012 0.000 1.032 30 T CA 1.833 63.929 62.100 -0.008 0.000 1.155 30 T CB -0.174 68.687 68.868 -0.011 0.000 0.857 30 T HN 0.716 nan 8.240 nan 0.000 0.457 31 Q N -0.391 119.399 119.800 -0.015 0.000 2.378 31 Q HA 0.602 4.942 4.340 -0.000 0.000 0.276 31 Q C -0.973 175.008 176.000 -0.031 0.000 1.083 31 Q CA -1.023 54.765 55.803 -0.025 0.000 0.856 31 Q CB 1.398 30.127 28.738 -0.014 0.000 1.383 31 Q HN 0.047 nan 8.270 nan 0.000 0.458 32 R N 0.393 120.858 120.500 -0.058 0.000 2.229 32 R HA 0.469 4.809 4.340 -0.000 0.000 0.332 32 R C -1.309 175.068 176.300 0.127 0.000 0.989 32 R CA -0.299 55.781 56.100 -0.033 0.000 0.842 32 R CB 1.258 31.367 30.300 -0.319 0.000 1.119 32 R HN 0.218 nan 8.270 nan 0.000 0.456 33 V N 4.422 124.406 119.914 0.116 0.000 2.495 33 V HA 0.417 4.537 4.120 -0.000 0.000 0.298 33 V C -0.992 175.045 176.094 -0.095 0.000 1.031 33 V CA -0.971 61.361 62.300 0.054 0.000 0.871 33 V CB 1.862 33.679 31.823 -0.008 0.000 0.988 33 V HN 0.456 nan 8.190 nan 0.000 0.432 34 L N 5.696 126.692 121.223 -0.377 0.000 2.287 34 L HA 0.644 4.984 4.340 -0.000 0.000 0.287 34 L C -1.160 175.534 176.870 -0.294 0.000 1.022 34 L CA -0.309 54.094 54.840 -0.729 0.000 0.814 34 L CB 1.132 42.306 42.059 -1.474 0.000 1.217 34 L HN 0.546 nan 8.230 nan 0.000 0.420 35 F N 6.433 126.185 119.950 -0.330 0.000 2.402 35 F HA 0.588 5.114 4.527 -0.000 0.000 0.355 35 F C -1.356 174.483 175.800 0.065 0.000 1.123 35 F CA -1.276 56.679 58.000 -0.076 0.000 1.021 35 F CB 0.953 39.963 39.000 0.016 0.000 1.160 35 F HN 0.335 nan 8.300 nan 0.000 0.451 36 L N 7.608 128.755 121.223 -0.126 0.000 2.296 36 L HA 0.494 4.834 4.340 -0.000 0.000 0.286 36 L C -0.840 175.877 176.870 -0.255 0.000 1.023 36 L CA -0.545 54.142 54.840 -0.255 0.000 0.812 36 L CB 1.062 43.021 42.059 -0.168 0.000 1.223 36 L HN 0.701 nan 8.230 nan 0.000 0.421 37 W N 3.410 124.428 121.300 -0.469 0.000 2.961 37 W HA 0.767 5.427 4.660 -0.000 0.000 0.368 37 W C -1.523 174.906 176.519 -0.149 0.000 1.213 37 W CA -1.206 55.938 57.345 -0.335 0.000 1.173 37 W CB 1.826 30.870 29.460 -0.692 0.000 1.487 37 W HN 0.576 nan 8.180 nan 0.000 0.585 38 R N 0.980 121.589 120.500 0.182 0.000 2.664 38 R HA 0.457 4.796 4.340 -0.000 0.000 0.260 38 R C -1.894 174.506 176.300 0.167 0.000 1.062 38 R CA -0.750 55.329 56.100 -0.035 0.000 0.902 38 R CB 0.796 30.887 30.300 -0.348 0.000 1.258 38 R HN 0.246 nan 8.270 nan 0.000 0.465 39 N N 0.601 119.326 118.700 0.041 0.000 2.405 39 N HA 0.589 5.329 4.740 -0.000 0.000 0.299 39 N C -0.414 175.009 175.510 -0.146 0.000 1.075 39 N CA -0.244 52.793 53.050 -0.022 0.000 0.884 39 N CB 1.976 40.354 38.487 -0.182 0.000 1.194 39 N HN 0.808 nan 8.380 nan 0.000 0.491 40 A N 0.858 123.598 122.820 -0.132 0.000 2.281 40 A HA 0.124 4.444 4.320 -0.000 0.000 0.271 40 A C -0.377 177.071 177.584 -0.227 0.000 1.196 40 A CA -0.221 51.697 52.037 -0.199 0.000 0.807 40 A CB -0.103 18.842 19.000 -0.093 0.000 1.138 40 A HN 0.630 nan 8.150 nan 0.000 0.506 41 D N 0.914 121.189 120.400 -0.208 0.000 2.472 41 D HA 0.331 4.971 4.640 -0.000 0.000 0.248 41 D C -0.357 175.723 176.300 -0.366 0.000 1.174 41 D CA 1.257 55.079 54.000 -0.296 0.000 0.883 41 D CB 0.134 40.881 40.800 -0.089 0.000 1.149 41 D HN 0.363 nan 8.370 nan 0.000 0.488 42 T N 0.827 115.026 114.554 -0.592 0.000 3.041 42 T HA 0.274 4.624 4.350 -0.000 0.000 0.321 42 T C -0.399 174.069 174.700 -0.388 0.000 1.184 42 T CA -0.695 61.160 62.100 -0.408 0.000 1.050 42 T CB 1.697 70.380 68.868 -0.309 0.000 1.159 42 T HN -0.011 nan 8.240 nan 0.000 0.469 43 V N 3.091 122.891 119.914 -0.190 0.000 2.383 43 V HA 0.439 4.559 4.120 -0.000 0.000 0.275 43 V C -0.068 175.983 176.094 -0.072 0.000 1.036 43 V CA -0.642 61.619 62.300 -0.065 0.000 0.889 43 V CB 1.441 33.240 31.823 -0.040 0.000 0.985 43 V HN 0.737 nan 8.190 nan 0.000 0.459 44 V N 6.988 126.896 119.914 -0.010 0.000 2.311 44 V HA 0.445 4.564 4.120 -0.000 0.000 0.275 44 V C 0.012 176.098 176.094 -0.014 0.000 1.022 44 V CA -0.394 61.913 62.300 0.011 0.000 0.830 44 V CB 0.965 32.852 31.823 0.107 0.000 1.012 44 V HN 0.799 nan 8.190 nan 0.000 0.452 45 I N 1.978 122.506 120.570 -0.070 0.000 2.566 45 I HA 0.888 5.058 4.170 -0.000 0.000 0.303 45 I C 0.918 176.994 176.117 -0.068 0.000 0.983 45 I CA -0.293 60.954 61.300 -0.089 0.000 1.235 45 I CB 1.064 38.961 38.000 -0.171 0.000 1.386 45 I HN 0.544 nan 8.210 nan 0.000 0.494 46 G N 3.042 111.817 108.800 -0.041 0.000 2.636 46 G HA2 0.162 4.122 3.960 -0.000 0.000 0.246 46 G HA3 0.162 4.122 3.960 -0.000 0.000 0.246 46 G C 0.762 175.631 174.900 -0.052 0.000 1.216 46 G CA -0.537 44.554 45.100 -0.015 0.000 0.854 46 G HN 0.985 nan 8.290 nan 0.000 0.572 47 R N -0.280 120.211 120.500 -0.015 0.000 2.237 47 R HA 0.148 4.488 4.340 -0.000 0.000 0.219 47 R C 1.403 177.666 176.300 -0.061 0.000 1.080 47 R CA 1.455 57.523 56.100 -0.054 0.000 0.995 47 R CB 0.053 30.419 30.300 0.111 0.000 0.875 47 R HN 0.354 nan 8.270 nan 0.000 0.462 48 A N 0.591 123.414 122.820 0.004 0.000 2.564 48 A HA 0.218 4.538 4.320 -0.000 0.000 0.279 48 A C -0.171 177.531 177.584 0.197 0.000 1.232 48 A CA -0.530 51.537 52.037 0.050 0.000 0.950 48 A CB 0.271 19.291 19.000 0.033 0.000 1.138 48 A HN 0.311 nan 8.150 nan 0.000 0.526 49 Q N 0.247 120.121 119.800 0.123 0.000 2.227 49 Q HA 0.208 4.547 4.340 -0.000 0.000 0.245 49 Q C -0.517 175.524 176.000 0.069 0.000 0.926 49 Q CA -0.419 55.449 55.803 0.109 0.000 0.895 49 Q CB 1.288 30.005 28.738 -0.034 0.000 1.230 49 Q HN 0.565 nan 8.270 nan 0.000 0.450 50 N N 2.873 121.471 118.700 -0.169 0.000 2.500 50 N HA 0.141 4.881 4.740 -0.000 0.000 0.236 50 N C -1.845 173.444 175.510 -0.367 0.000 1.022 50 N CA -1.883 50.819 53.050 -0.580 0.000 0.935 50 N CB 0.877 38.692 38.487 -1.121 0.000 1.147 50 N HN 0.330 nan 8.380 nan 0.000 0.512 51 P HA -0.138 nan 4.420 nan 0.000 0.216 51 P C 0.455 177.500 177.300 -0.425 0.000 1.150 51 P CA 1.171 63.950 63.100 -0.535 0.000 0.837 51 P CB -0.110 31.056 31.700 -0.890 0.000 0.786 52 W N 0.700 121.919 121.300 -0.135 0.000 2.632 52 W HA 0.008 4.668 4.660 -0.000 0.000 0.248 52 W C 2.458 178.939 176.519 -0.064 0.000 1.259 52 W CA 0.377 57.688 57.345 -0.057 0.000 1.288 52 W CB -0.546 28.883 29.460 -0.053 0.000 1.136 52 W HN 0.060 nan 8.180 nan 0.000 0.640 53 K N 0.361 120.779 120.400 0.031 0.000 2.362 53 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 53 K C 1.702 178.294 176.600 -0.013 0.000 1.198 53 K CA 0.620 56.919 56.287 0.020 0.000 0.908 53 K CB 0.094 32.593 32.500 -0.001 0.000 1.236 53 K HN 0.005 nan 8.250 nan 0.000 0.487 54 E N 0.457 120.620 120.200 -0.062 0.000 2.158 54 E HA -0.020 4.329 4.350 -0.000 0.000 0.191 54 E C 0.738 177.314 176.600 -0.040 0.000 0.982 54 E CA 0.394 56.763 56.400 -0.052 0.000 0.823 54 E CB 0.061 29.720 29.700 -0.067 0.000 0.766 54 E HN 0.189 nan 8.360 nan 0.000 0.468 55 C N 1.905 121.167 119.300 -0.064 0.000 2.365 55 C HA 0.327 4.787 4.460 -0.000 0.000 0.349 55 C C 0.688 175.698 174.990 0.035 0.000 1.191 55 C CA -1.134 57.868 59.018 -0.026 0.000 2.114 55 C CB 0.521 28.201 27.740 -0.099 0.000 2.367 55 C HN 0.237 nan 8.230 nan 0.000 0.530 56 N N 1.296 120.047 118.700 0.085 0.000 2.968 56 N HA 0.047 4.787 4.740 -0.000 0.000 0.271 56 N C 1.357 176.965 175.510 0.163 0.000 1.174 56 N CA 0.095 53.217 53.050 0.120 0.000 1.096 56 N CB 0.675 39.228 38.487 0.112 0.000 1.403 56 N HN 0.915 nan 8.380 nan 0.000 0.522 57 T N 0.078 114.728 114.554 0.161 0.000 2.788 57 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 57 T C 1.833 176.670 174.700 0.229 0.000 1.044 57 T CA 0.668 62.895 62.100 0.212 0.000 1.139 57 T CB 0.160 69.195 68.868 0.279 0.000 0.867 57 T HN 0.214 nan 8.240 nan 0.000 0.454 58 R N 1.257 121.877 120.500 0.201 0.000 2.082 58 R HA 0.141 4.480 4.340 -0.000 0.000 0.234 58 R C 1.857 178.255 176.300 0.164 0.000 1.136 58 R CA 0.795 56.994 56.100 0.165 0.000 0.935 58 R CB -0.813 29.565 30.300 0.129 0.000 0.842 58 R HN 0.468 nan 8.270 nan 0.000 0.430 62 E N 1.114 121.395 120.200 0.136 0.000 2.033 62 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 62 E C 0.615 177.286 176.600 0.118 0.000 1.011 62 E CA 1.768 58.237 56.400 0.114 0.000 0.815 62 E CB -0.017 29.746 29.700 0.105 0.000 0.755 62 E HN 0.223 nan 8.360 nan 0.000 0.451 63 D N 0.014 120.510 120.400 0.159 0.000 2.363 63 D HA -0.058 4.582 4.640 -0.000 0.000 0.226 63 D C -0.036 176.333 176.300 0.116 0.000 1.020 63 D CA 0.223 54.319 54.000 0.160 0.000 0.892 63 D CB -0.352 40.611 40.800 0.273 0.000 0.900 63 D HN 0.195 nan 8.370 nan 0.000 0.531 64 N N 0.280 119.039 118.700 0.098 0.000 2.740 64 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 64 N C -1.014 174.512 175.510 0.026 0.000 1.062 64 N CA -0.116 52.977 53.050 0.071 0.000 0.704 64 N CB -0.802 37.725 38.487 0.066 0.000 0.968 64 N HN -0.058 nan 8.380 nan 0.000 0.547 65 V N 2.331 122.237 119.914 -0.013 0.000 2.368 65 V HA 0.285 4.405 4.120 -0.000 0.000 0.266 65 V C 0.911 176.952 176.094 -0.089 0.000 1.045 65 V CA -0.463 61.768 62.300 -0.114 0.000 0.899 65 V CB 1.260 32.882 31.823 -0.335 0.000 1.006 65 V HN 0.200 nan 8.190 nan 0.000 0.470 66 R N 3.180 123.607 120.500 -0.122 0.000 2.679 66 R HA 0.284 4.624 4.340 -0.000 0.000 0.268 66 R C -0.476 175.750 176.300 -0.123 0.000 1.044 66 R CA -0.438 55.580 56.100 -0.137 0.000 1.105 66 R CB 0.321 30.389 30.300 -0.386 0.000 0.989 66 R HN 0.536 nan 8.270 nan 0.000 0.447 67 L N 1.103 122.350 121.223 0.039 0.000 2.341 67 L HA 0.723 5.062 4.340 -0.000 0.000 0.278 67 L C -1.156 175.842 176.870 0.213 0.000 1.005 67 L CA -0.438 54.388 54.840 -0.024 0.000 0.818 67 L CB 1.895 43.785 42.059 -0.280 0.000 1.259 67 L HN 0.695 nan 8.230 nan 0.000 0.418 68 A N 4.936 127.813 122.820 0.095 0.000 2.486 68 A HA 0.732 5.052 4.320 -0.000 0.000 0.300 68 A C -1.164 176.448 177.584 0.046 0.000 1.048 68 A CA -0.771 51.439 52.037 0.289 0.000 0.696 68 A CB 1.317 20.483 19.000 0.277 0.000 1.278 68 A HN 0.748 nan 8.150 nan 0.000 0.405 69 R N 2.215 122.714 120.500 -0.002 0.000 2.215 69 R HA 0.379 4.719 4.340 -0.000 0.000 0.336 69 R C 0.544 176.960 176.300 0.194 0.000 0.996 69 R CA -0.516 55.484 56.100 -0.165 0.000 0.847 69 R CB 0.598 30.434 30.300 -0.775 0.000 1.127 69 R HN 0.966 nan 8.270 nan 0.000 0.465 70 R N 1.685 122.280 120.500 0.157 0.000 2.783 70 R HA 0.101 4.441 4.340 -0.000 0.000 0.276 70 R C 0.273 176.748 176.300 0.292 0.000 1.223 70 R CA 0.243 56.474 56.100 0.218 0.000 1.173 70 R CB 0.410 30.783 30.300 0.122 0.000 1.157 70 R HN 0.608 nan 8.270 nan 0.000 0.600 71 S N -1.324 114.486 115.700 0.183 0.000 2.539 71 S HA 0.084 4.553 4.470 -0.000 0.000 0.221 71 S C 0.113 174.742 174.600 0.048 0.000 0.987 71 S CA -0.259 58.044 58.200 0.172 0.000 0.929 71 S CB -0.041 63.194 63.200 0.058 0.000 0.832 71 S HN 0.656 nan 8.310 nan 0.000 0.492 72 S N 0.594 116.301 115.700 0.012 0.000 2.669 72 S HA 0.775 5.245 4.470 -0.000 0.000 0.270 72 S C 0.951 175.574 174.600 0.038 0.000 1.225 72 S CA -0.366 57.836 58.200 0.003 0.000 0.991 72 S CB 0.478 63.670 63.200 -0.014 0.000 0.987 72 S HN 0.453 nan 8.310 nan 0.000 0.552 73 G N -0.290 108.534 108.800 0.040 0.000 2.447 73 G HA2 0.538 4.498 3.960 -0.000 0.000 0.269 73 G HA3 0.538 4.498 3.960 -0.000 0.000 0.269 73 G C 0.642 175.571 174.900 0.048 0.000 1.455 73 G CA -0.250 44.878 45.100 0.047 0.000 1.061 73 G HN 1.917 nan 8.290 nan 0.000 0.545 74 G N -2.892 105.941 108.800 0.055 0.000 2.710 74 G HA2 0.450 4.410 3.960 -0.000 0.000 0.668 74 G HA3 0.450 4.410 3.960 -0.000 0.000 0.668 74 G C 0.255 175.176 174.900 0.035 0.000 1.320 74 G CA -0.001 45.129 45.100 0.050 0.000 0.860 74 G HN 1.713 nan 8.290 nan 0.000 0.538 75 G N -0.804 108.012 108.800 0.026 0.000 2.857 75 G HA2 0.909 4.869 3.960 -0.000 0.000 0.217 75 G HA3 0.909 4.869 3.960 -0.000 0.000 0.217 75 G C 0.502 175.403 174.900 0.003 0.000 1.357 75 G CA 0.489 45.596 45.100 0.012 0.000 1.033 75 G HN 2.174 nan 8.290 nan 0.000 0.571 76 A N -1.320 121.499 122.820 -0.003 0.000 2.388 76 A HA 0.594 4.914 4.320 -0.000 0.000 0.257 76 A C -0.614 176.979 177.584 0.015 0.000 1.095 76 A CA -0.154 51.883 52.037 0.001 0.000 0.791 76 A CB 0.810 19.812 19.000 0.003 0.000 1.029 76 A HN 0.899 nan 8.150 nan 0.000 0.489 77 V N 2.615 122.542 119.914 0.021 0.000 2.623 77 V HA 0.374 4.494 4.120 -0.000 0.000 0.304 77 V C -0.953 175.159 176.094 0.029 0.000 1.054 77 V CA -0.378 61.924 62.300 0.002 0.000 0.882 77 V CB 1.597 33.401 31.823 -0.033 0.000 1.002 77 V HN 0.843 nan 8.190 nan 0.000 0.424 78 F N 4.500 124.376 119.950 -0.122 0.000 2.385 78 F HA 0.607 5.134 4.527 -0.000 0.000 0.336 78 F C 0.106 175.774 175.800 -0.219 0.000 1.100 78 F CA 0.030 57.966 58.000 -0.107 0.000 1.116 78 F CB 0.778 39.745 39.000 -0.054 0.000 1.166 78 F HN 0.490 nan 8.300 nan 0.000 0.511 79 H N 4.085 122.653 119.070 -0.836 0.000 2.589 79 H HA 0.309 4.865 4.556 -0.000 0.000 0.351 79 H C -1.084 173.735 175.328 -0.848 0.000 1.074 79 H CA -0.581 55.117 56.048 -0.584 0.000 1.203 79 H CB 1.812 31.365 29.762 -0.349 0.000 1.558 79 H HN 0.677 nan 8.280 nan 0.000 0.522 80 D N 1.427 121.657 120.400 -0.282 0.000 2.758 80 D HA 0.122 4.762 4.640 -0.000 0.000 0.279 80 D C 0.970 177.175 176.300 -0.159 0.000 1.111 80 D CA -0.840 53.051 54.000 -0.182 0.000 1.109 80 D CB 0.625 41.443 40.800 0.031 0.000 1.428 80 D HN 0.313 nan 8.370 nan 0.000 0.586 81 L N -0.097 121.004 121.223 -0.204 0.000 2.456 81 L HA 0.154 4.494 4.340 -0.000 0.000 0.224 81 L C 2.211 178.963 176.870 -0.197 0.000 1.148 81 L CA 1.052 55.722 54.840 -0.283 0.000 0.825 81 L CB -0.518 41.311 42.059 -0.384 0.000 0.937 81 L HN 0.657 nan 8.230 nan 0.000 0.450 82 G N -0.204 108.529 108.800 -0.111 0.000 2.653 82 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.212 82 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.212 82 G C 0.546 175.400 174.900 -0.075 0.000 1.138 82 G CA 0.109 45.168 45.100 -0.068 0.000 0.782 82 G HN 0.394 nan 8.290 nan 0.000 0.535 83 N N 0.178 118.810 118.700 -0.114 0.000 2.392 83 N HA 0.291 5.031 4.740 -0.000 0.000 0.283 83 N C -1.229 174.172 175.510 -0.182 0.000 1.003 83 N CA -0.166 52.811 53.050 -0.122 0.000 0.892 83 N CB 1.629 40.061 38.487 -0.092 0.000 1.193 83 N HN -0.145 nan 8.380 nan 0.000 0.487 84 T N 1.902 116.374 114.554 -0.138 0.000 2.770 84 T HA 0.366 4.716 4.350 -0.000 0.000 0.283 84 T C -0.211 174.331 174.700 -0.263 0.000 0.988 84 T CA -0.247 61.783 62.100 -0.116 0.000 0.957 84 T CB 0.507 69.446 68.868 0.118 0.000 0.930 84 T HN 0.440 nan 8.240 nan 0.000 0.443 85 C N 3.982 122.917 119.300 -0.608 0.000 2.493 85 C HA 0.902 5.362 4.460 -0.000 0.000 0.326 85 C C -0.507 173.954 174.990 -0.881 0.000 1.200 85 C CA -1.125 57.261 59.018 -1.053 0.000 1.739 85 C CB -0.082 26.320 27.740 -2.230 0.000 2.300 85 C HN 0.931 nan 8.230 nan 0.000 0.500 86 F N -0.373 119.276 119.950 -0.502 0.000 2.588 86 F HA 0.796 5.323 4.527 -0.000 0.000 0.310 86 F C -0.494 175.338 175.800 0.053 0.000 1.082 86 F CA -0.804 57.049 58.000 -0.244 0.000 0.929 86 F CB 1.171 40.103 39.000 -0.113 0.000 1.254 86 F HN 0.401 nan 8.300 nan 0.000 0.455 87 T N 3.207 117.894 114.554 0.221 0.000 2.928 87 T HA 0.619 4.969 4.350 -0.000 0.000 0.296 87 T C -1.152 173.487 174.700 -0.102 0.000 1.000 87 T CA -0.342 61.859 62.100 0.168 0.000 0.989 87 T CB 0.990 70.004 68.868 0.245 0.000 1.005 87 T HN 0.502 nan 8.240 nan 0.000 0.442 91 G N 0.877 109.727 108.800 0.083 0.000 2.527 91 G HA2 0.497 4.457 3.960 -0.000 0.000 0.248 91 G HA3 0.497 4.457 3.960 -0.000 0.000 0.248 91 G C -0.034 174.974 174.900 0.179 0.000 1.231 91 G CA -0.322 44.842 45.100 0.106 0.000 0.838 91 G HN 0.869 nan 8.290 nan 0.000 0.570 92 K N 1.849 122.338 120.400 0.150 0.000 2.095 92 K HA 0.340 4.660 4.320 -0.000 0.000 0.252 92 K C -2.114 174.542 176.600 0.093 0.000 0.977 92 K CA -1.747 54.625 56.287 0.141 0.000 0.900 92 K CB 1.785 34.364 32.500 0.132 0.000 1.060 92 K HN 0.115 nan 8.250 nan 0.000 0.449 93 P HA -0.066 nan 4.420 nan 0.000 0.237 93 P C 0.023 177.389 177.300 0.109 0.000 1.178 93 P CA 0.757 63.908 63.100 0.086 0.000 0.766 93 P CB 0.239 31.975 31.700 0.060 0.000 0.876 94 E N -0.201 120.079 120.200 0.134 0.000 1.992 94 E HA -0.180 4.170 4.350 -0.000 0.000 0.202 94 E C 0.725 177.456 176.600 0.218 0.000 1.007 94 E CA 0.938 57.439 56.400 0.170 0.000 0.857 94 E CB -1.419 28.399 29.700 0.198 0.000 0.796 94 E HN 0.214 nan 8.360 nan 0.000 0.486 95 Y N 2.261 122.650 120.300 0.148 0.000 2.550 95 Y HA 0.085 4.635 4.550 -0.000 0.000 0.343 95 Y C -0.070 175.932 175.900 0.170 0.000 1.245 95 Y CA 0.229 58.438 58.100 0.181 0.000 1.462 95 Y CB 0.431 39.027 38.460 0.226 0.000 1.340 95 Y HN 0.257 nan 8.280 nan 0.000 0.604 96 D N 3.088 123.078 120.400 -0.682 0.000 2.623 96 D HA 0.101 4.741 4.640 -0.000 0.000 0.241 96 D C -0.405 175.292 176.300 -1.005 0.000 1.241 96 D CA -0.657 52.976 54.000 -0.612 0.000 0.788 96 D CB 1.243 41.898 40.800 -0.241 0.000 1.413 96 D HN 0.656 nan 8.370 nan 0.000 0.429 97 K N -0.652 119.259 120.400 -0.815 0.000 2.520 97 K HA -0.149 4.171 4.320 -0.000 0.000 0.197 97 K C 1.199 177.367 176.600 -0.719 0.000 1.043 97 K CA 2.006 57.681 56.287 -1.019 0.000 0.944 97 K CB -0.561 31.014 32.500 -1.541 0.000 0.770 97 K HN 0.482 nan 8.250 nan 0.000 0.480 98 T N -1.274 112.944 114.554 -0.559 0.000 2.976 98 T HA 0.035 4.385 4.350 -0.000 0.000 0.257 98 T C 1.842 176.296 174.700 -0.409 0.000 1.051 98 T CA 0.252 62.107 62.100 -0.408 0.000 1.141 98 T CB -0.192 68.493 68.868 -0.305 0.000 0.881 98 T HN 0.074 nan 8.240 nan 0.000 0.461 99 I N 3.342 123.653 120.570 -0.433 0.000 2.127 99 I HA -0.199 3.971 4.170 -0.000 0.000 0.241 99 I C 2.999 178.877 176.117 -0.398 0.000 1.075 99 I CA 1.821 62.888 61.300 -0.388 0.000 1.334 99 I CB -0.565 37.332 38.000 -0.173 0.000 1.040 99 I HN 0.419 nan 8.210 nan 0.000 0.405 100 S N -0.917 114.551 115.700 -0.388 0.000 2.368 100 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 100 S C 2.085 176.325 174.600 -0.600 0.000 1.030 100 S CA 1.800 59.563 58.200 -0.728 0.000 0.999 100 S CB -1.364 61.324 63.200 -0.853 0.000 0.844 100 S HN 0.441 nan 8.310 nan 0.000 0.459 101 T N 3.234 117.496 114.554 -0.485 0.000 2.624 101 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 101 T C 2.344 176.890 174.700 -0.256 0.000 1.041 101 T CA 2.217 64.130 62.100 -0.311 0.000 1.159 101 T CB -0.910 67.790 68.868 -0.281 0.000 0.863 101 T HN 0.780 nan 8.240 nan 0.000 0.434 102 S N 1.361 116.892 115.700 -0.281 0.000 2.402 102 S HA 0.006 4.476 4.470 -0.000 0.000 0.229 102 S C 2.086 176.556 174.600 -0.217 0.000 1.021 102 S CA 0.715 58.774 58.200 -0.234 0.000 0.974 102 S CB -0.721 62.319 63.200 -0.267 0.000 0.800 102 S HN 0.470 nan 8.310 nan 0.000 0.484 103 I N 1.486 121.896 120.570 -0.266 0.000 2.163 103 I HA -0.162 4.007 4.170 -0.000 0.000 0.243 103 I C 2.422 178.468 176.117 -0.117 0.000 1.085 103 I CA 1.183 62.388 61.300 -0.159 0.000 1.347 103 I CB -0.558 37.369 38.000 -0.121 0.000 1.044 103 I HN 0.216 nan 8.210 nan 0.000 0.408 104 V N 1.012 120.806 119.914 -0.199 0.000 2.270 104 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 104 V C 2.421 178.447 176.094 -0.112 0.000 1.043 104 V CA 1.546 63.733 62.300 -0.188 0.000 1.014 104 V CB -0.617 31.025 31.823 -0.302 0.000 0.645 104 V HN 0.332 nan 8.190 nan 0.000 0.447 105 L N 0.304 121.464 121.223 -0.106 0.000 1.997 105 L HA -0.334 4.006 4.340 -0.000 0.000 0.227 105 L C 2.549 179.384 176.870 -0.059 0.000 1.087 105 L CA 2.305 57.100 54.840 -0.073 0.000 0.797 105 L CB -1.101 40.908 42.059 -0.083 0.000 0.902 105 L HN 0.401 nan 8.230 nan 0.000 0.441 106 N N -0.020 118.641 118.700 -0.066 0.000 2.060 106 N HA -0.219 4.521 4.740 -0.000 0.000 0.195 106 N C 1.732 177.229 175.510 -0.021 0.000 1.028 106 N CA 1.878 54.904 53.050 -0.041 0.000 0.861 106 N CB -0.476 37.988 38.487 -0.038 0.000 1.029 106 N HN 0.435 nan 8.380 nan 0.000 0.428 107 A N 0.398 123.206 122.820 -0.021 0.000 1.969 107 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 107 A C 2.351 179.927 177.584 -0.014 0.000 1.169 107 A CA 0.685 52.717 52.037 -0.009 0.000 0.635 107 A CB -0.577 18.416 19.000 -0.012 0.000 0.810 107 A HN 0.228 nan 8.150 nan 0.000 0.445 108 L N -0.187 121.022 121.223 -0.023 0.000 1.994 108 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 108 L C 2.429 179.292 176.870 -0.011 0.000 1.071 108 L CA 1.502 56.333 54.840 -0.017 0.000 0.745 108 L CB -0.664 41.384 42.059 -0.019 0.000 0.892 108 L HN 0.377 nan 8.230 nan 0.000 0.431 109 N N 0.639 119.330 118.700 -0.014 0.000 2.021 109 N HA -0.224 4.516 4.740 -0.000 0.000 0.198 109 N C 1.681 177.188 175.510 -0.005 0.000 1.041 109 N CA 1.739 54.783 53.050 -0.011 0.000 0.862 109 N CB -0.668 37.810 38.487 -0.015 0.000 1.048 109 N HN 0.341 nan 8.380 nan 0.000 0.427 110 A N 0.055 122.873 122.820 -0.002 0.000 2.285 110 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 110 A C 1.931 179.518 177.584 0.005 0.000 1.188 110 A CA 0.825 52.865 52.037 0.004 0.000 0.707 110 A CB -0.613 18.394 19.000 0.011 0.000 0.771 110 A HN 0.289 nan 8.150 nan 0.000 0.488 111 L N -3.191 118.033 121.223 0.001 0.000 2.672 111 L HA 0.336 4.676 4.340 -0.000 0.000 0.236 111 L C 1.641 178.512 176.870 0.002 0.000 1.092 111 L CA 0.679 55.520 54.840 0.002 0.000 0.887 111 L CB 0.499 42.558 42.059 -0.000 0.000 1.168 111 L HN 0.493 nan 8.230 nan 0.000 0.502 112 G N -0.486 108.315 108.800 0.001 0.000 2.485 112 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.181 112 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.181 112 G C -0.137 174.763 174.900 -0.001 0.000 0.999 112 G CA -0.307 44.793 45.100 0.000 0.000 0.721 112 G HN -0.033 nan 8.290 nan 0.000 0.486 113 V N 1.897 121.809 119.914 -0.002 0.000 2.715 113 V HA 0.815 4.934 4.120 -0.000 0.000 0.310 113 V C 0.071 176.161 176.094 -0.006 0.000 1.054 113 V CA 0.038 62.336 62.300 -0.003 0.000 0.928 113 V CB 1.926 33.748 31.823 -0.001 0.000 1.007 113 V HN 0.750 nan 8.190 nan 0.000 0.437 114 S N 2.323 118.019 115.700 -0.007 0.000 2.536 114 S HA 0.975 5.445 4.470 -0.000 0.000 0.287 114 S C -0.532 174.063 174.600 -0.010 0.000 1.101 114 S CA -0.544 57.650 58.200 -0.010 0.000 0.950 114 S CB 2.142 65.335 63.200 -0.010 0.000 1.056 114 S HN 1.350 nan 8.310 nan 0.000 0.481 115 A N 1.462 124.274 122.820 -0.013 0.000 2.609 115 A HA 0.875 5.195 4.320 -0.000 0.000 0.291 115 A C -1.315 176.259 177.584 -0.017 0.000 1.096 115 A CA -0.804 51.227 52.037 -0.011 0.000 0.684 115 A CB 1.418 20.414 19.000 -0.006 0.000 1.282 115 A HN 0.711 nan 8.150 nan 0.000 0.412 116 E N -0.551 119.642 120.200 -0.013 0.000 2.370 116 E HA 0.710 5.060 4.350 -0.000 0.000 0.259 116 E C -0.085 176.508 176.600 -0.011 0.000 0.947 116 E CA -0.117 56.272 56.400 -0.017 0.000 0.809 116 E CB 1.686 31.377 29.700 -0.015 0.000 1.300 116 E HN 0.940 nan 8.360 nan 0.000 0.419 117 A N 0.857 123.667 122.820 -0.016 0.000 3.181 117 A HA 0.258 4.578 4.320 -0.000 0.000 0.293 117 A C -0.169 177.416 177.584 0.002 0.000 1.346 117 A CA -0.391 51.641 52.037 -0.008 0.000 1.018 117 A CB -1.009 17.974 19.000 -0.027 0.000 1.093 117 A HN 0.469 nan 8.150 nan 0.000 0.629 118 S N 0.353 116.057 115.700 0.006 0.000 2.702 118 S HA 0.358 4.828 4.470 -0.000 0.000 0.314 118 S C 1.059 175.668 174.600 0.015 0.000 1.244 118 S CA 0.330 58.535 58.200 0.008 0.000 1.058 118 S CB -0.366 62.840 63.200 0.009 0.000 0.783 118 S HN 2.279 nan 8.310 nan 0.000 0.503 119 G N 4.622 113.429 108.800 0.012 0.000 2.575 119 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 119 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 119 G C 0.670 175.585 174.900 0.024 0.000 1.264 119 G CA 0.296 45.407 45.100 0.018 0.000 0.935 119 G HN 0.884 nan 8.290 nan 0.000 0.568 120 R N 0.938 121.460 120.500 0.036 0.000 2.088 120 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 120 R C 1.357 177.694 176.300 0.061 0.000 1.136 120 R CA 1.938 58.066 56.100 0.047 0.000 0.926 120 R CB -0.405 29.933 30.300 0.064 0.000 0.837 120 R HN 0.797 nan 8.270 nan 0.000 0.429 121 N N 0.255 119.006 118.700 0.085 0.000 2.595 121 N HA 0.143 4.883 4.740 -0.000 0.000 0.291 121 N C -1.458 174.123 175.510 0.117 0.000 1.706 121 N CA -0.256 52.872 53.050 0.131 0.000 0.867 121 N CB 0.821 39.423 38.487 0.192 0.000 1.414 121 N HN -0.020 nan 8.380 nan 0.000 0.492 122 D N 1.469 121.917 120.400 0.079 0.000 2.269 122 D HA 0.510 5.149 4.640 -0.000 0.000 0.244 122 D C -0.088 176.248 176.300 0.060 0.000 0.992 122 D CA -0.218 53.822 54.000 0.067 0.000 0.894 122 D CB 2.643 43.468 40.800 0.042 0.000 1.248 122 D HN 0.115 nan 8.370 nan 0.000 0.468 123 L N 0.664 121.924 121.223 0.062 0.000 2.334 123 L HA 0.721 5.061 4.340 -0.000 0.000 0.273 123 L C -0.334 176.554 176.870 0.030 0.000 1.013 123 L CA -1.039 53.827 54.840 0.044 0.000 0.816 123 L CB 2.059 44.151 42.059 0.055 0.000 1.278 123 L HN -0.039 nan 8.230 nan 0.000 0.431 124 V N 1.780 121.704 119.914 0.017 0.000 3.049 124 V HA 0.569 4.689 4.120 -0.000 0.000 0.309 124 V C -0.300 175.798 176.094 0.006 0.000 1.148 124 V CA -0.538 61.768 62.300 0.011 0.000 0.990 124 V CB 3.147 34.975 31.823 0.009 0.000 1.039 124 V HN 0.565 nan 8.190 nan 0.000 0.430 125 V N 2.032 121.948 119.914 0.004 0.000 3.284 125 V HA 0.759 4.879 4.120 -0.000 0.000 0.309 125 V C -0.645 175.449 176.094 -0.001 0.000 1.190 125 V CA -1.001 61.299 62.300 0.000 0.000 1.038 125 V CB 1.851 33.674 31.823 0.000 0.000 1.198 125 V HN 0.770 nan 8.190 nan 0.000 0.465 126 K N 0.825 121.224 120.400 -0.002 0.000 2.358 126 K HA 0.692 5.012 4.320 -0.000 0.000 0.260 126 K C -0.070 176.529 176.600 -0.003 0.000 0.956 126 K CA 0.123 56.408 56.287 -0.003 0.000 0.834 126 K CB 1.878 34.376 32.500 -0.004 0.000 1.102 126 K HN 1.157 nan 8.250 nan 0.000 0.431 127 T N -2.315 112.237 114.554 -0.002 0.000 2.586 127 T HA 0.215 4.565 4.350 -0.000 0.000 0.224 127 T C 0.859 175.557 174.700 -0.003 0.000 0.878 127 T CA -0.486 61.613 62.100 -0.002 0.000 1.153 127 T CB 0.072 68.938 68.868 -0.002 0.000 1.777 127 T HN 0.082 nan 8.240 nan 0.000 0.522 128 V N 1.414 121.327 119.914 -0.003 0.000 3.649 128 V HA 0.241 4.361 4.120 -0.000 0.000 0.275 128 V C 1.575 177.667 176.094 -0.003 0.000 1.281 128 V CA 0.501 62.799 62.300 -0.003 0.000 1.143 128 V CB -1.095 30.726 31.823 -0.003 0.000 0.892 128 V HN 0.884 nan 8.190 nan 0.000 0.441 129 E N 0.546 120.744 120.200 -0.003 0.000 2.571 129 E HA 0.223 4.573 4.350 -0.000 0.000 0.222 129 E C 1.667 178.266 176.600 -0.002 0.000 0.904 129 E CA 0.832 57.230 56.400 -0.003 0.000 1.157 129 E CB 0.479 30.177 29.700 -0.003 0.000 1.158 129 E HN 0.535 nan 8.360 nan 0.000 0.540 130 G N 2.251 111.049 108.800 -0.002 0.000 2.228 130 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.270 130 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.270 130 G C 0.119 175.018 174.900 -0.001 0.000 0.976 130 G CA 0.758 45.857 45.100 -0.002 0.000 0.636 130 G HN 0.371 nan 8.290 nan 0.000 0.542 131 D N 0.072 120.471 120.400 -0.001 0.000 2.622 131 D HA 0.462 5.102 4.640 -0.000 0.000 0.262 131 D C 0.387 176.687 176.300 0.001 0.000 1.189 131 D CA -0.623 53.377 54.000 0.000 0.000 0.985 131 D CB 0.054 40.854 40.800 0.000 0.000 0.994 131 D HN 0.058 nan 8.370 nan 0.000 0.513 132 R N 1.711 122.212 120.500 0.001 0.000 2.666 132 R HA 0.209 4.549 4.340 -0.000 0.000 0.275 132 R C -0.148 176.155 176.300 0.004 0.000 1.266 132 R CA -0.569 55.532 56.100 0.001 0.000 1.401 132 R CB 0.325 30.625 30.300 0.000 0.000 1.145 132 R HN 0.127 nan 8.270 nan 0.000 0.581 133 K N 0.721 121.124 120.400 0.005 0.000 2.416 133 K HA 0.090 4.410 4.320 -0.000 0.000 0.283 133 K C 0.303 176.908 176.600 0.008 0.000 1.037 133 K CA 0.183 56.475 56.287 0.008 0.000 0.995 133 K CB 0.752 33.257 32.500 0.008 0.000 0.938 133 K HN 0.256 nan 8.250 nan 0.000 0.475 134 V N 2.352 122.275 119.914 0.015 0.000 3.411 134 V HA 0.169 4.289 4.120 -0.000 0.000 0.287 134 V C -0.917 175.197 176.094 0.033 0.000 1.543 134 V CA 0.558 62.868 62.300 0.018 0.000 1.028 134 V CB 0.948 32.781 31.823 0.017 0.000 0.840 134 V HN 0.816 nan 8.190 nan 0.000 0.435 135 S N -0.987 114.740 115.700 0.045 0.000 2.533 135 S HA 0.769 5.239 4.470 -0.000 0.000 0.271 135 S C -0.357 174.280 174.600 0.061 0.000 1.143 135 S CA 0.210 58.452 58.200 0.071 0.000 0.891 135 S CB 1.572 64.860 63.200 0.147 0.000 1.105 135 S HN 0.629 nan 8.310 nan 0.000 0.468 136 G N 1.264 110.082 108.800 0.029 0.000 2.816 136 G HA2 0.877 4.837 3.960 -0.000 0.000 0.288 136 G HA3 0.877 4.837 3.960 -0.000 0.000 0.288 136 G C -0.879 173.998 174.900 -0.039 0.000 1.334 136 G CA -0.313 44.794 45.100 0.010 0.000 0.978 136 G HN 1.826 nan 8.290 nan 0.000 0.493 137 S N -2.324 113.343 115.700 -0.056 0.000 2.686 137 S HA 0.733 5.203 4.470 -0.000 0.000 0.273 137 S C -0.655 173.926 174.600 -0.032 0.000 1.060 137 S CA -0.108 58.013 58.200 -0.133 0.000 0.845 137 S CB 0.867 64.017 63.200 -0.083 0.000 1.086 137 S HN 2.238 nan 8.310 nan 0.000 0.461 138 A N 0.545 123.370 122.820 0.009 0.000 2.387 138 A HA 0.983 5.302 4.320 -0.000 0.000 0.298 138 A C -1.574 176.296 177.584 0.476 0.000 1.165 138 A CA -0.905 51.283 52.037 0.251 0.000 0.814 138 A CB 1.380 20.553 19.000 0.289 0.000 1.357 138 A HN 1.747 nan 8.150 nan 0.000 0.443 139 Y N -0.184 120.323 120.300 0.345 0.000 2.552 139 Y HA 0.713 5.262 4.550 -0.000 0.000 0.337 139 Y C -0.889 175.215 175.900 0.341 0.000 1.094 139 Y CA -0.752 57.609 58.100 0.435 0.000 1.028 139 Y CB 1.569 40.311 38.460 0.469 0.000 1.321 139 Y HN 0.757 nan 8.280 nan 0.000 0.456 140 R N 2.875 123.150 120.500 -0.376 0.000 2.663 140 R HA 0.378 4.718 4.340 -0.000 0.000 0.267 140 R C -1.774 174.386 176.300 -0.233 0.000 1.038 140 R CA -1.010 54.998 56.100 -0.154 0.000 0.886 140 R CB 2.178 32.485 30.300 0.011 0.000 1.249 140 R HN 0.855 nan 8.270 nan 0.000 0.463 141 E N 0.458 120.645 120.200 -0.021 0.000 2.248 141 E HA 0.508 4.858 4.350 -0.000 0.000 0.267 141 E C -0.562 176.074 176.600 0.059 0.000 0.877 141 E CA -0.758 55.667 56.400 0.041 0.000 0.759 141 E CB 2.059 31.817 29.700 0.095 0.000 1.182 141 E HN 0.276 nan 8.360 nan 0.000 0.418 142 T N 1.456 116.016 114.554 0.009 0.000 2.852 142 T HA 0.122 4.472 4.350 -0.000 0.000 0.281 142 T C 0.819 175.517 174.700 -0.005 0.000 0.993 142 T CA -0.660 61.413 62.100 -0.045 0.000 0.933 142 T CB 0.534 69.299 68.868 -0.170 0.000 1.187 142 T HN 0.372 nan 8.240 nan 0.000 0.559 143 K N 1.162 121.551 120.400 -0.018 0.000 2.167 143 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 143 K C 1.805 178.411 176.600 0.009 0.000 1.052 143 K CA 0.961 57.249 56.287 0.003 0.000 0.956 143 K CB 0.042 32.538 32.500 -0.006 0.000 0.735 143 K HN 0.611 nan 8.250 nan 0.000 0.451 144 D N 0.749 121.141 120.400 -0.013 0.000 2.346 144 D HA -0.067 4.573 4.640 -0.000 0.000 0.206 144 D C 0.441 176.751 176.300 0.018 0.000 1.001 144 D CA 0.128 54.126 54.000 -0.003 0.000 0.871 144 D CB 0.362 41.147 40.800 -0.026 0.000 0.943 144 D HN 0.160 nan 8.370 nan 0.000 0.518 145 R N -0.330 120.178 120.500 0.013 0.000 2.799 145 R HA 0.614 4.954 4.340 -0.000 0.000 0.270 145 R C -0.844 175.541 176.300 0.143 0.000 1.010 145 R CA -0.831 55.304 56.100 0.059 0.000 0.916 145 R CB 1.519 31.812 30.300 -0.012 0.000 1.228 145 R HN -0.091 nan 8.270 nan 0.000 0.469 146 G N 0.863 109.820 108.800 0.262 0.000 2.420 146 G HA2 0.624 4.583 3.960 -0.000 0.000 0.331 146 G HA3 0.624 4.583 3.960 -0.000 0.000 0.331 146 G C -1.948 173.153 174.900 0.335 0.000 1.168 146 G CA -0.706 44.651 45.100 0.429 0.000 0.936 146 G HN 0.453 nan 8.290 nan 0.000 0.479 147 F N 2.189 122.204 119.950 0.109 0.000 2.562 147 F HA 0.519 5.046 4.527 -0.000 0.000 0.319 147 F C -0.885 175.120 175.800 0.342 0.000 1.154 147 F CA -0.835 57.286 58.000 0.202 0.000 0.931 147 F CB 1.980 41.130 39.000 0.250 0.000 1.198 147 F HN 0.520 nan 8.300 nan 0.000 0.444 148 H N 6.201 125.421 119.070 0.249 0.000 3.018 148 H HA 0.330 4.886 4.556 -0.000 0.000 0.334 148 H C -1.542 174.094 175.328 0.513 0.000 0.983 148 H CA -0.423 55.990 56.048 0.608 0.000 1.363 148 H CB 1.347 31.605 29.762 0.826 0.000 1.668 148 H HN 0.988 nan 8.280 nan 0.000 0.513 149 H N 2.155 121.235 119.070 0.017 0.000 2.747 149 H HA 0.792 5.347 4.556 -0.000 0.000 0.371 149 H C -0.681 174.325 175.328 -0.538 0.000 1.161 149 H CA -1.188 54.775 56.048 -0.141 0.000 1.167 149 H CB 2.780 32.601 29.762 0.098 0.000 1.732 149 H HN 0.692 nan 8.280 nan 0.000 0.544 150 G N 0.263 108.322 108.800 -1.236 0.000 2.550 150 G HA2 0.450 4.410 3.960 -0.000 0.000 0.293 150 G HA3 0.450 4.410 3.960 -0.000 0.000 0.293 150 G C -1.485 172.773 174.900 -1.070 0.000 1.402 150 G CA -0.904 43.504 45.100 -1.153 0.000 0.784 150 G HN 0.703 nan 8.290 nan 0.000 0.482 151 T N 0.638 114.905 114.554 -0.479 0.000 2.856 151 T HA 0.677 5.027 4.350 -0.000 0.000 0.283 151 T C -0.123 174.558 174.700 -0.031 0.000 1.008 151 T CA -0.458 61.478 62.100 -0.274 0.000 0.997 151 T CB 1.593 70.333 68.868 -0.213 0.000 0.992 151 T HN 0.410 nan 8.240 nan 0.000 0.454 152 L N 2.478 123.714 121.223 0.022 0.000 2.325 152 L HA 0.529 4.869 4.340 -0.000 0.000 0.278 152 L C -0.660 176.207 176.870 -0.005 0.000 1.023 152 L CA -1.115 53.759 54.840 0.057 0.000 0.811 152 L CB 1.286 43.401 42.059 0.094 0.000 1.249 152 L HN 0.441 nan 8.230 nan 0.000 0.431 153 L N 4.014 125.237 121.223 -0.000 0.000 2.270 153 L HA 0.268 4.608 4.340 -0.000 0.000 0.286 153 L C 0.840 177.708 176.870 -0.003 0.000 1.059 153 L CA -0.008 54.824 54.840 -0.013 0.000 0.839 153 L CB 0.631 42.683 42.059 -0.012 0.000 1.221 153 L HN 0.577 nan 8.230 nan 0.000 0.431 154 L N 1.614 122.833 121.223 -0.006 0.000 2.121 154 L HA 0.143 4.483 4.340 -0.000 0.000 0.200 154 L C 0.797 177.665 176.870 -0.004 0.000 1.132 154 L CA 0.571 55.412 54.840 0.002 0.000 0.782 154 L CB -0.144 41.922 42.059 0.011 0.000 0.940 154 L HN 0.614 nan 8.230 nan 0.000 0.458 155 N N 0.515 119.209 118.700 -0.011 0.000 2.904 155 N HA 0.384 5.124 4.740 -0.000 0.000 0.257 155 N C -1.099 174.406 175.510 -0.008 0.000 1.363 155 N CA -0.088 52.957 53.050 -0.009 0.000 0.856 155 N CB 0.898 39.380 38.487 -0.009 0.000 1.166 155 N HN 0.263 nan 8.380 nan 0.000 0.499 156 A N 1.694 124.512 122.820 -0.002 0.000 2.293 156 A HA 0.258 4.578 4.320 -0.000 0.000 0.312 156 A C -0.391 177.204 177.584 0.019 0.000 1.309 156 A CA -0.771 51.274 52.037 0.012 0.000 0.839 156 A CB 0.396 19.398 19.000 0.003 0.000 1.155 156 A HN 0.468 nan 8.150 nan 0.000 0.501 157 D N 3.144 123.563 120.400 0.032 0.000 2.389 157 D HA 0.030 4.670 4.640 -0.000 0.000 0.278 157 D C 0.719 177.003 176.300 -0.026 0.000 1.398 157 D CA 0.234 54.236 54.000 0.003 0.000 1.090 157 D CB 0.131 40.933 40.800 0.004 0.000 1.108 157 D HN 0.506 nan 8.370 nan 0.000 0.532 158 L N 2.711 123.914 121.223 -0.033 0.000 2.465 158 L HA -0.127 4.213 4.340 -0.000 0.000 0.224 158 L C 2.558 179.372 176.870 -0.094 0.000 1.145 158 L CA 0.621 55.431 54.840 -0.051 0.000 0.834 158 L CB -0.305 41.733 42.059 -0.035 0.000 0.944 158 L HN 0.344 nan 8.230 nan 0.000 0.451 159 S N -0.273 115.364 115.700 -0.105 0.000 2.345 159 S HA -0.191 4.279 4.470 -0.000 0.000 0.220 159 S C 2.185 176.668 174.600 -0.194 0.000 1.031 159 S CA 0.446 58.573 58.200 -0.123 0.000 0.996 159 S CB -0.277 62.863 63.200 -0.101 0.000 0.882 159 S HN 0.295 nan 8.310 nan 0.000 0.445 160 R N 1.026 121.356 120.500 -0.283 0.000 2.191 160 R HA -0.193 4.147 4.340 -0.000 0.000 0.248 160 R C 2.296 178.351 176.300 -0.408 0.000 1.127 160 R CA 1.726 57.560 56.100 -0.444 0.000 0.943 160 R CB -1.770 27.997 30.300 -0.888 0.000 0.891 160 R HN 0.531 nan 8.270 nan 0.000 0.439 161 L N 0.753 121.710 121.223 -0.444 0.000 2.151 161 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 161 L C 2.202 179.056 176.870 -0.027 0.000 1.084 161 L CA 2.307 57.059 54.840 -0.146 0.000 0.764 161 L CB -0.594 41.453 42.059 -0.020 0.000 0.891 161 L HN 0.268 nan 8.230 nan 0.000 0.435 162 A N -0.990 121.759 122.820 -0.118 0.000 2.021 162 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 162 A C 1.708 179.181 177.584 -0.185 0.000 1.163 162 A CA 0.952 52.922 52.037 -0.112 0.000 0.676 162 A CB -0.582 18.355 19.000 -0.105 0.000 0.818 162 A HN 0.645 nan 8.150 nan 0.000 0.453 163 N N -0.877 117.608 118.700 -0.358 0.000 2.521 163 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 163 N C 0.006 175.117 175.510 -0.664 0.000 1.146 163 N CA 0.826 53.553 53.050 -0.537 0.000 0.893 163 N CB -0.263 37.802 38.487 -0.703 0.000 0.975 163 N HN 0.674 nan 8.380 nan 0.000 0.451 164 Y N -0.023 120.242 120.300 -0.058 0.000 2.500 164 Y HA 0.386 4.936 4.550 -0.000 0.000 0.246 164 Y C 0.751 176.637 175.900 -0.023 0.000 1.146 164 Y CA -0.363 57.724 58.100 -0.022 0.000 1.230 164 Y CB 0.502 38.966 38.460 0.007 0.000 1.214 164 Y HN -0.135 nan 8.280 nan 0.000 0.526 165 L N 0.485 121.741 121.223 0.056 0.000 2.358 165 L HA 0.426 4.766 4.340 -0.000 0.000 0.268 165 L C -0.386 176.483 176.870 -0.002 0.000 1.032 165 L CA -0.820 54.034 54.840 0.023 0.000 0.805 165 L CB 1.369 43.432 42.059 0.007 0.000 1.253 165 L HN 0.058 nan 8.230 nan 0.000 0.452 166 N N 1.118 119.817 118.700 -0.001 0.000 2.473 166 N HA 0.363 5.102 4.740 -0.000 0.000 0.291 166 N C -2.429 173.071 175.510 -0.015 0.000 1.083 166 N CA -1.406 51.641 53.050 -0.004 0.000 0.951 166 N CB 0.803 39.296 38.487 0.010 0.000 1.164 166 N HN 0.448 nan 8.380 nan 0.000 0.480 167 P HA -0.048 nan 4.420 nan 0.000 0.264 167 P C -1.126 176.160 177.300 -0.023 0.000 1.183 167 P CA 0.433 63.518 63.100 -0.025 0.000 0.763 167 P CB 0.603 32.288 31.700 -0.025 0.000 0.807 168 D N 2.304 122.685 120.400 -0.032 0.000 2.408 168 D HA 0.176 4.815 4.640 -0.000 0.000 0.243 168 D C 0.364 176.636 176.300 -0.046 0.000 1.075 168 D CA -0.721 53.256 54.000 -0.037 0.000 0.832 168 D CB 1.132 41.905 40.800 -0.045 0.000 1.162 168 D HN -0.073 nan 8.370 nan 0.000 0.515 169 K N 2.120 122.495 120.400 -0.042 0.000 2.555 169 K HA 0.068 4.388 4.320 -0.000 0.000 0.193 169 K C 1.074 177.637 176.600 -0.061 0.000 1.032 169 K CA 0.723 56.984 56.287 -0.044 0.000 1.004 169 K CB 0.190 32.671 32.500 -0.032 0.000 0.804 169 K HN 0.381 nan 8.250 nan 0.000 0.496 170 K N 0.355 120.706 120.400 -0.081 0.000 2.367 170 K HA 0.120 4.440 4.320 -0.000 0.000 0.195 170 K C -0.067 176.457 176.600 -0.127 0.000 1.060 170 K CA -0.030 56.187 56.287 -0.116 0.000 1.022 170 K CB 0.546 32.951 32.500 -0.159 0.000 0.894 170 K HN 0.019 nan 8.250 nan 0.000 0.540 171 K N 2.088 122.426 120.400 -0.103 0.000 2.401 171 K HA 0.104 4.424 4.320 -0.000 0.000 0.278 171 K C -0.216 176.339 176.600 -0.075 0.000 1.018 171 K CA -0.106 56.127 56.287 -0.090 0.000 0.981 171 K CB 0.584 33.042 32.500 -0.071 0.000 0.933 171 K HN -0.133 nan 8.250 nan 0.000 0.477 172 L N 2.473 123.654 121.223 -0.071 0.000 2.292 172 L HA 0.339 4.679 4.340 -0.000 0.000 0.284 172 L C 0.579 177.421 176.870 -0.047 0.000 1.065 172 L CA -0.191 54.616 54.840 -0.056 0.000 0.806 172 L CB 0.545 42.573 42.059 -0.052 0.000 1.175 172 L HN 0.717 nan 8.230 nan 0.000 0.431 173 A N 2.554 125.349 122.820 -0.041 0.000 2.281 173 A HA 0.862 5.182 4.320 -0.000 0.000 0.329 173 A C 0.313 177.877 177.584 -0.033 0.000 1.122 173 A CA -0.222 51.793 52.037 -0.037 0.000 0.850 173 A CB 0.943 19.921 19.000 -0.037 0.000 1.207 173 A HN 0.836 nan 8.150 nan 0.000 0.495 174 A N 0.869 123.671 122.820 -0.031 0.000 2.455 174 A HA 0.374 4.694 4.320 -0.000 0.000 0.244 174 A C 0.580 178.147 177.584 -0.028 0.000 1.099 174 A CA 0.102 52.123 52.037 -0.027 0.000 0.786 174 A CB -0.055 18.929 19.000 -0.027 0.000 1.051 174 A HN 0.769 nan 8.150 nan 0.000 0.508 175 K N -0.229 120.156 120.400 -0.025 0.000 2.180 175 K HA 0.210 4.530 4.320 -0.000 0.000 0.251 175 K C 1.536 178.120 176.600 -0.027 0.000 1.014 175 K CA 0.419 56.691 56.287 -0.025 0.000 0.913 175 K CB 0.307 32.794 32.500 -0.022 0.000 1.008 175 K HN 0.777 nan 8.250 nan 0.000 0.490 176 G N 1.178 109.961 108.800 -0.027 0.000 2.432 176 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.219 176 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.219 176 G C 0.568 175.452 174.900 -0.027 0.000 1.135 176 G CA 0.521 45.603 45.100 -0.030 0.000 0.767 176 G HN 0.332 nan 8.290 nan 0.000 0.550 177 I N 2.169 122.725 120.570 -0.023 0.000 2.325 177 I HA 0.333 4.502 4.170 -0.000 0.000 0.291 177 I C 0.239 176.344 176.117 -0.020 0.000 1.019 177 I CA -0.531 60.757 61.300 -0.021 0.000 1.302 177 I CB 0.489 38.478 38.000 -0.018 0.000 1.401 177 I HN 0.036 nan 8.210 nan 0.000 0.485 178 T N 1.254 115.796 114.554 -0.020 0.000 2.900 178 T HA 0.500 4.850 4.350 -0.000 0.000 0.295 178 T C 0.624 175.314 174.700 -0.016 0.000 1.044 178 T CA -0.635 61.454 62.100 -0.019 0.000 0.995 178 T CB 1.799 70.654 68.868 -0.020 0.000 1.072 178 T HN 0.376 nan 8.240 nan 0.000 0.473 179 S N 0.464 116.156 115.700 -0.014 0.000 2.468 179 S HA 0.182 4.652 4.470 -0.000 0.000 0.226 179 S C 0.807 175.400 174.600 -0.012 0.000 1.051 179 S CA -0.072 58.120 58.200 -0.012 0.000 0.943 179 S CB 0.118 63.312 63.200 -0.011 0.000 0.810 179 S HN 0.726 nan 8.310 nan 0.000 0.509 180 V N 4.168 124.075 119.914 -0.012 0.000 2.432 180 V HA 0.328 4.448 4.120 -0.000 0.000 0.275 180 V C 0.142 176.229 176.094 -0.012 0.000 1.043 180 V CA -0.829 61.465 62.300 -0.010 0.000 0.925 180 V CB 0.582 32.399 31.823 -0.009 0.000 0.985 180 V HN 0.296 nan 8.190 nan 0.000 0.466 181 R N 2.596 123.090 120.500 -0.010 0.000 2.543 181 R HA 0.389 4.729 4.340 -0.000 0.000 0.277 181 R C 0.236 176.530 176.300 -0.010 0.000 1.074 181 R CA -0.182 55.911 56.100 -0.011 0.000 1.076 181 R CB 0.497 30.791 30.300 -0.010 0.000 0.993 181 R HN 0.638 nan 8.270 nan 0.000 0.459 182 S N 1.239 116.932 115.700 -0.012 0.000 2.475 182 S HA 0.102 4.572 4.470 -0.000 0.000 0.281 182 S C 0.584 175.178 174.600 -0.009 0.000 1.198 182 S CA -0.998 57.195 58.200 -0.011 0.000 1.063 182 S CB 0.475 63.667 63.200 -0.014 0.000 0.972 182 S HN 0.598 nan 8.310 nan 0.000 0.486 183 R N 2.658 123.154 120.500 -0.006 0.000 4.219 183 R HA 0.097 4.437 4.340 -0.000 0.000 0.203 183 R C -0.525 175.773 176.300 -0.003 0.000 2.173 183 R CA 0.007 56.104 56.100 -0.004 0.000 1.776 183 R CB -0.997 29.302 30.300 -0.002 0.000 1.150 183 R HN 0.238 nan 8.270 nan 0.000 0.637 184 V N -0.436 119.475 119.914 -0.006 0.000 2.383 184 V HA 0.206 4.326 4.120 -0.000 0.000 0.261 184 V C -0.102 175.988 176.094 -0.007 0.000 0.987 184 V CA -0.857 61.440 62.300 -0.006 0.000 0.853 184 V CB 1.014 32.831 31.823 -0.010 0.000 1.095 184 V HN 0.246 nan 8.190 nan 0.000 0.461 185 T N 2.760 117.311 114.554 -0.004 0.000 2.913 185 T HA 0.310 4.659 4.350 -0.000 0.000 0.287 185 T C 0.775 175.473 174.700 -0.003 0.000 1.008 185 T CA -0.016 62.082 62.100 -0.004 0.000 1.067 185 T CB 1.364 70.230 68.868 -0.002 0.000 0.996 185 T HN 0.552 nan 8.240 nan 0.000 0.513 186 N N 0.566 119.264 118.700 -0.003 0.000 2.199 186 N HA 0.283 5.023 4.740 -0.000 0.000 0.254 186 N C 0.525 176.036 175.510 0.001 0.000 1.299 186 N CA -0.072 52.977 53.050 -0.002 0.000 0.940 186 N CB 0.000 38.485 38.487 -0.003 0.000 1.051 186 N HN 0.426 nan 8.380 nan 0.000 0.426 187 L N -1.838 119.386 121.223 0.002 0.000 5.178 187 L HA 0.032 4.372 4.340 -0.000 0.000 0.522 187 L C 0.952 177.825 176.870 0.004 0.000 0.836 187 L CA 0.399 55.241 54.840 0.004 0.000 2.082 187 L CB -1.059 41.005 42.059 0.007 0.000 1.748 187 L HN 0.609 nan 8.230 nan 0.000 0.590 188 T N -3.901 110.655 114.554 0.003 0.000 3.129 188 T HA 0.111 4.461 4.350 -0.000 0.000 0.251 188 T C 1.296 175.997 174.700 0.002 0.000 1.117 188 T CA 0.939 63.041 62.100 0.003 0.000 1.034 188 T CB 0.267 69.137 68.868 0.003 0.000 0.968 188 T HN 0.223 nan 8.240 nan 0.000 0.526 189 E N 1.958 122.158 120.200 0.001 0.000 1.997 189 E HA 0.082 4.431 4.350 -0.000 0.000 0.196 189 E C 1.717 178.317 176.600 0.001 0.000 0.990 189 E CA 1.112 57.511 56.400 -0.000 0.000 0.845 189 E CB -0.448 29.252 29.700 -0.001 0.000 0.795 189 E HN 0.485 nan 8.360 nan 0.000 0.479 190 L N 0.289 121.512 121.223 0.001 0.000 2.633 190 L HA 0.006 4.346 4.340 -0.000 0.000 0.235 190 L C 0.600 177.471 176.870 0.002 0.000 1.163 190 L CA 0.138 54.979 54.840 0.001 0.000 0.859 190 L CB -0.061 41.999 42.059 0.001 0.000 0.973 190 L HN 0.132 nan 8.230 nan 0.000 0.451 191 L N 0.580 121.805 121.223 0.003 0.000 2.400 191 L HA 0.374 4.714 4.340 -0.000 0.000 0.261 191 L C -2.640 174.232 176.870 0.004 0.000 1.554 191 L CA -1.132 53.710 54.840 0.004 0.000 0.774 191 L CB 0.983 43.044 42.059 0.004 0.000 0.964 191 L HN -0.116 nan 8.230 nan 0.000 0.524 192 P HA 0.308 nan 4.420 nan 0.000 0.259 192 P C 0.345 177.648 177.300 0.005 0.000 1.211 192 P CA 0.781 63.883 63.100 0.004 0.000 0.810 192 P CB 0.370 32.072 31.700 0.003 0.000 0.815 193 G N 3.621 112.425 108.800 0.006 0.000 3.081 193 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.603 193 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.603 193 G C -0.844 174.063 174.900 0.010 0.000 1.106 193 G CA -0.831 44.274 45.100 0.009 0.000 1.001 193 G HN 0.495 nan 8.290 nan 0.000 0.445 194 I N 1.511 122.089 120.570 0.013 0.000 2.841 194 I HA 0.521 4.691 4.170 -0.000 0.000 0.298 194 I C 0.487 176.618 176.117 0.024 0.000 1.304 194 I CA -0.479 60.830 61.300 0.016 0.000 1.019 194 I CB 2.718 40.726 38.000 0.014 0.000 1.282 194 I HN 0.725 nan 8.210 nan 0.000 0.432 195 T N -0.424 114.149 114.554 0.031 0.000 2.950 195 T HA 0.317 4.666 4.350 -0.000 0.000 0.288 195 T C 0.855 175.603 174.700 0.079 0.000 1.035 195 T CA -0.424 61.709 62.100 0.055 0.000 1.028 195 T CB 1.882 70.783 68.868 0.055 0.000 1.109 195 T HN 0.690 nan 8.240 nan 0.000 0.514 196 H N 0.938 120.002 119.070 -0.010 0.000 2.319 196 H HA -0.128 4.428 4.556 -0.000 0.000 0.297 196 H C 1.710 177.033 175.328 -0.009 0.000 1.097 196 H CA 2.593 58.631 56.048 -0.017 0.000 1.285 196 H CB -0.273 29.481 29.762 -0.012 0.000 1.368 196 H HN 0.821 nan 8.280 nan 0.000 0.495 197 E N 0.192 120.361 120.200 -0.050 0.000 2.153 197 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 197 E C 2.407 178.952 176.600 -0.092 0.000 0.988 197 E CA 1.387 57.716 56.400 -0.119 0.000 0.811 197 E CB -0.086 29.602 29.700 -0.019 0.000 0.746 197 E HN 0.689 nan 8.360 nan 0.000 0.466 198 Q N 0.231 120.004 119.800 -0.045 0.000 1.990 198 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 198 Q C 2.380 178.350 176.000 -0.050 0.000 0.980 198 Q CA 1.530 57.314 55.803 -0.031 0.000 0.832 198 Q CB -0.313 28.419 28.738 -0.009 0.000 0.897 198 Q HN 0.148 nan 8.270 nan 0.000 0.427 199 V N 0.875 120.757 119.914 -0.053 0.000 2.332 199 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 199 V C 2.455 178.496 176.094 -0.089 0.000 1.055 199 V CA 1.558 63.828 62.300 -0.049 0.000 1.038 199 V CB -0.627 31.184 31.823 -0.019 0.000 0.651 199 V HN 0.543 nan 8.190 nan 0.000 0.450 200 C N -0.210 118.988 119.300 -0.170 0.000 2.386 200 C HA -0.223 4.237 4.460 -0.000 0.000 0.279 200 C C 2.829 177.742 174.990 -0.129 0.000 1.208 200 C CA 1.616 60.512 59.018 -0.203 0.000 1.747 200 C CB -0.972 26.563 27.740 -0.343 0.000 2.046 200 C HN 0.725 nan 8.230 nan 0.000 0.453 201 E N 1.219 121.362 120.200 -0.095 0.000 2.108 201 E HA -0.252 4.098 4.350 -0.000 0.000 0.203 201 E C 2.020 178.611 176.600 -0.016 0.000 1.022 201 E CA 2.325 58.703 56.400 -0.037 0.000 0.823 201 E CB -0.461 29.233 29.700 -0.010 0.000 0.744 201 E HN 0.540 nan 8.360 nan 0.000 0.456 202 A N 0.640 123.447 122.820 -0.020 0.000 1.865 202 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 202 A C 2.441 180.022 177.584 -0.006 0.000 1.191 202 A CA 1.930 53.965 52.037 -0.003 0.000 0.623 202 A CB -0.861 18.133 19.000 -0.009 0.000 0.826 202 A HN 0.411 nan 8.150 nan 0.000 0.444 203 I N -0.226 120.322 120.570 -0.037 0.000 2.226 203 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 203 I C 2.581 178.681 176.117 -0.029 0.000 1.100 203 I CA 1.833 63.115 61.300 -0.030 0.000 1.374 203 I CB -1.168 36.788 38.000 -0.073 0.000 1.057 203 I HN 0.322 nan 8.210 nan 0.000 0.413 204 T N 0.231 114.715 114.554 -0.117 0.000 2.635 204 T HA -0.203 4.146 4.350 -0.000 0.000 0.267 204 T C 1.808 176.384 174.700 -0.206 0.000 1.040 204 T CA 1.354 63.299 62.100 -0.258 0.000 1.156 204 T CB -0.308 68.408 68.868 -0.254 0.000 0.863 204 T HN 0.238 nan 8.240 nan 0.000 0.430 205 E N 1.361 121.573 120.200 0.020 0.000 2.065 205 E HA -0.126 4.224 4.350 -0.000 0.000 0.201 205 E C 2.495 179.216 176.600 0.202 0.000 1.016 205 E CA 1.589 58.104 56.400 0.191 0.000 0.818 205 E CB -0.827 28.960 29.700 0.145 0.000 0.749 205 E HN 0.556 nan 8.360 nan 0.000 0.453 206 A N -0.163 122.744 122.820 0.144 0.000 2.015 206 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 206 A C 2.078 179.808 177.584 0.243 0.000 1.163 206 A CA 1.058 53.186 52.037 0.152 0.000 0.646 206 A CB -0.621 18.435 19.000 0.093 0.000 0.806 206 A HN 0.294 nan 8.150 nan 0.000 0.448 207 F N -0.316 119.692 119.950 0.098 0.000 2.128 207 F HA -0.045 4.482 4.527 0.000 0.000 0.295 207 F C 1.818 177.804 175.800 0.311 0.000 1.100 207 F CA 1.180 59.302 58.000 0.204 0.000 1.260 207 F CB -0.398 38.628 39.000 0.042 0.000 1.009 207 F HN 0.203 nan 8.300 nan 0.000 0.476 208 F N 0.970 121.062 119.950 0.236 0.000 2.069 208 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 208 F C 2.686 178.512 175.800 0.043 0.000 1.113 208 F CA 1.020 59.071 58.000 0.084 0.000 1.214 208 F CB -1.737 37.340 39.000 0.127 0.000 0.978 208 F HN 0.099 nan 8.300 nan 0.000 0.474 209 A N -0.369 122.617 122.820 0.276 0.000 1.849 209 A HA -0.341 3.979 4.320 -0.000 0.000 0.217 209 A C 2.112 179.750 177.584 0.089 0.000 1.202 209 A CA 2.311 54.438 52.037 0.149 0.000 0.629 209 A CB -1.570 17.506 19.000 0.127 0.000 0.834 209 A HN 0.510 nan 8.150 nan 0.000 0.447 210 H N -1.993 117.055 119.070 -0.036 0.000 2.431 210 H HA -0.199 4.357 4.556 -0.000 0.000 0.297 210 H C 1.149 176.293 175.328 -0.308 0.000 1.115 210 H CA 2.190 58.113 56.048 -0.209 0.000 1.277 210 H CB -0.280 29.281 29.762 -0.334 0.000 1.372 210 H HN 0.602 nan 8.280 nan 0.000 0.516 211 Y N -1.258 118.882 120.300 -0.267 0.000 2.467 211 Y HA 0.267 4.817 4.550 -0.000 0.000 0.250 211 Y C 1.710 177.503 175.900 -0.178 0.000 1.155 211 Y CA 0.276 58.176 58.100 -0.332 0.000 1.249 211 Y CB 0.459 38.716 38.460 -0.338 0.000 1.146 211 Y HN 0.335 nan 8.280 nan 0.000 0.524 212 G N 1.593 110.404 108.800 0.018 0.000 2.338 212 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.296 212 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.296 212 G C -0.095 174.806 174.900 0.002 0.000 1.040 212 G CA 0.858 45.963 45.100 0.008 0.000 1.004 212 G HN 0.411 nan 8.290 nan 0.000 0.509 213 E N -1.083 119.122 120.200 0.008 0.000 2.380 213 E HA 0.513 4.862 4.350 -0.000 0.000 0.281 213 E C -0.109 176.400 176.600 -0.152 0.000 0.999 213 E CA -1.034 55.336 56.400 -0.050 0.000 0.800 213 E CB 1.375 31.059 29.700 -0.026 0.000 1.228 213 E HN 0.348 nan 8.360 nan 0.000 0.436 214 R N 0.841 121.129 120.500 -0.354 0.000 2.856 214 R HA 0.815 5.155 4.340 -0.000 0.000 0.258 214 R C -1.013 175.090 176.300 -0.329 0.000 1.066 214 R CA -1.033 54.535 56.100 -0.886 0.000 1.045 214 R CB 2.112 31.927 30.300 -0.808 0.000 1.178 214 R HN 0.239 nan 8.270 nan 0.000 0.499 215 V N 1.032 120.841 119.914 -0.174 0.000 3.077 215 V HA 0.118 4.238 4.120 -0.000 0.000 0.299 215 V C -0.978 175.229 176.094 0.188 0.000 1.276 215 V CA -1.000 61.376 62.300 0.127 0.000 0.993 215 V CB 2.473 34.468 31.823 0.288 0.000 1.076 215 V HN 0.622 nan 8.190 nan 0.000 0.434 216 E N 2.359 122.626 120.200 0.113 0.000 2.344 216 E HA 0.464 4.814 4.350 -0.000 0.000 0.270 216 E C 0.275 176.956 176.600 0.135 0.000 1.021 216 E CA 0.013 56.482 56.400 0.114 0.000 0.887 216 E CB 1.537 31.274 29.700 0.062 0.000 0.997 216 E HN 0.844 nan 8.360 nan 0.000 0.429 217 A N 3.546 126.449 122.820 0.138 0.000 2.440 217 A HA 0.033 4.353 4.320 -0.000 0.000 0.251 217 A C 0.430 178.056 177.584 0.070 0.000 1.089 217 A CA -0.146 51.954 52.037 0.106 0.000 0.779 217 A CB 0.080 19.133 19.000 0.088 0.000 1.022 217 A HN 0.624 nan 8.150 nan 0.000 0.492 218 E N 2.730 122.964 120.200 0.056 0.000 1.996 218 E HA 0.314 4.664 4.350 -0.000 0.000 0.280 218 E C -0.799 175.828 176.600 0.044 0.000 1.092 218 E CA -0.185 56.235 56.400 0.034 0.000 0.862 218 E CB 0.053 29.759 29.700 0.010 0.000 1.066 218 E HN 0.577 nan 8.360 nan 0.000 0.396 219 I N 7.077 127.672 120.570 0.040 0.000 2.396 219 I HA 0.167 4.337 4.170 -0.000 0.000 0.289 219 I C 0.452 176.593 176.117 0.039 0.000 1.056 219 I CA -0.197 61.133 61.300 0.050 0.000 1.365 219 I CB 0.283 38.302 38.000 0.033 0.000 1.407 219 I HN 0.456 nan 8.210 nan 0.000 0.509 220 I N 3.240 123.857 120.570 0.079 0.000 2.828 220 I HA 0.829 4.999 4.170 -0.000 0.000 0.302 220 I C -0.484 175.658 176.117 0.041 0.000 1.101 220 I CA -0.345 61.000 61.300 0.075 0.000 1.031 220 I CB 2.256 40.318 38.000 0.104 0.000 1.231 220 I HN 0.626 nan 8.210 nan 0.000 0.427 221 S N 3.232 118.844 115.700 -0.147 0.000 2.688 221 S HA 0.628 5.098 4.470 -0.000 0.000 0.275 221 S C -2.588 171.553 174.600 -0.766 0.000 1.175 221 S CA -1.079 56.747 58.200 -0.623 0.000 0.818 221 S CB 1.628 64.608 63.200 -0.367 0.000 1.157 221 S HN 0.494 nan 8.310 nan 0.000 0.482 222 P HA -0.083 nan 4.420 nan 0.000 0.218 222 P C 0.754 178.049 177.300 -0.008 0.000 1.146 222 P CA 1.385 64.388 63.100 -0.162 0.000 0.820 222 P CB -0.146 31.586 31.700 0.054 0.000 0.778 223 N N -0.611 118.034 118.700 -0.092 0.000 2.415 223 N HA -0.021 4.719 4.740 -0.000 0.000 0.176 223 N C 0.678 176.170 175.510 -0.030 0.000 1.042 223 N CA 0.669 53.699 53.050 -0.034 0.000 0.902 223 N CB 0.157 38.614 38.487 -0.049 0.000 0.986 223 N HN 0.350 nan 8.380 nan 0.000 0.447 224 K N 1.532 121.896 120.400 -0.059 0.000 2.664 224 K HA 0.185 4.505 4.320 -0.000 0.000 0.234 224 K C -0.746 175.815 176.600 -0.065 0.000 0.980 224 K CA -0.515 55.745 56.287 -0.046 0.000 0.996 224 K CB 0.677 33.154 32.500 -0.038 0.000 1.190 224 K HN -0.196 nan 8.250 nan 0.000 0.479 225 T N 0.593 115.096 114.554 -0.085 0.000 2.910 225 T HA 0.320 4.670 4.350 -0.000 0.000 0.293 225 T C -1.833 172.679 174.700 -0.313 0.000 1.015 225 T CA -1.403 60.553 62.100 -0.240 0.000 1.094 225 T CB 0.552 69.232 68.868 -0.313 0.000 0.968 225 T HN 0.438 nan 8.240 nan 0.000 0.521 226 P HA 0.073 nan 4.420 nan 0.000 0.264 226 P C -0.431 176.693 177.300 -0.293 0.000 1.183 226 P CA -0.076 62.809 63.100 -0.359 0.000 0.763 226 P CB 0.374 31.785 31.700 -0.483 0.000 0.807 227 D N 3.704 124.007 120.400 -0.161 0.000 2.416 227 D HA 0.240 4.880 4.640 -0.000 0.000 0.240 227 D C -0.640 175.615 176.300 -0.074 0.000 1.250 227 D CA 0.246 54.188 54.000 -0.097 0.000 0.967 227 D CB -0.686 40.079 40.800 -0.059 0.000 1.059 227 D HN 0.237 nan 8.370 nan 0.000 0.512 228 L N 3.810 125.006 121.223 -0.044 0.000 2.472 228 L HA 0.417 4.756 4.340 -0.000 0.000 0.260 228 L C -2.333 174.570 176.870 0.055 0.000 0.963 228 L CA -2.170 52.670 54.840 0.001 0.000 0.829 228 L CB 2.373 44.433 42.059 0.001 0.000 1.348 228 L HN 0.076 nan 8.230 nan 0.000 0.408 229 P HA 0.071 nan 4.420 nan 0.000 0.265 229 P C -0.402 176.926 177.300 0.045 0.000 1.193 229 P CA 0.130 63.248 63.100 0.030 0.000 0.765 229 P CB 0.215 31.918 31.700 0.005 0.000 0.823 230 N N 0.658 119.386 118.700 0.048 0.000 2.721 230 N HA -0.255 4.485 4.740 -0.000 0.000 0.249 230 N C 0.485 176.017 175.510 0.036 0.000 1.072 230 N CA 0.516 53.583 53.050 0.030 0.000 0.710 230 N CB -1.770 36.707 38.487 -0.017 0.000 0.993 230 N HN 0.458 nan 8.380 nan 0.000 0.547 231 F N 0.948 120.887 119.950 -0.019 0.000 2.134 231 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 231 F C 2.227 178.055 175.800 0.046 0.000 1.097 231 F CA 1.830 59.819 58.000 -0.018 0.000 1.264 231 F CB -0.160 38.824 39.000 -0.028 0.000 1.001 231 F HN 0.237 nan 8.300 nan 0.000 0.479 232 A N -0.152 122.781 122.820 0.188 0.000 1.930 232 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 232 A C 2.169 179.739 177.584 -0.024 0.000 1.175 232 A CA 1.538 53.667 52.037 0.152 0.000 0.627 232 A CB -0.734 18.383 19.000 0.195 0.000 0.815 232 A HN 0.405 nan 8.150 nan 0.000 0.443 233 E N -0.342 119.827 120.200 -0.053 0.000 2.153 233 E HA -0.112 4.237 4.350 -0.000 0.000 0.194 233 E C 2.036 178.542 176.600 -0.156 0.000 0.988 233 E CA 1.611 57.957 56.400 -0.089 0.000 0.811 233 E CB -0.360 29.296 29.700 -0.073 0.000 0.746 233 E HN 0.596 nan 8.360 nan 0.000 0.466 234 T N 1.058 115.474 114.554 -0.230 0.000 2.809 234 T HA -0.085 4.265 4.350 -0.000 0.000 0.260 234 T C 1.511 176.042 174.700 -0.281 0.000 1.039 234 T CA 0.597 62.519 62.100 -0.298 0.000 1.141 234 T CB -0.346 68.322 68.868 -0.333 0.000 0.869 234 T HN 0.094 nan 8.240 nan 0.000 0.437 235 F N 3.016 122.578 119.950 -0.645 0.000 2.043 235 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 235 F C 2.556 178.253 175.800 -0.172 0.000 1.121 235 F CA 0.870 58.632 58.000 -0.397 0.000 1.199 235 F CB -1.420 37.353 39.000 -0.378 0.000 0.968 235 F HN 0.189 nan 8.300 nan 0.000 0.478 236 A N 0.643 123.348 122.820 -0.191 0.000 1.900 236 A HA -0.381 3.939 4.320 -0.000 0.000 0.225 236 A C 2.404 179.877 177.584 -0.185 0.000 1.414 236 A CA 3.135 55.041 52.037 -0.217 0.000 0.702 236 A CB -1.165 17.751 19.000 -0.139 0.000 0.845 236 A HN 0.543 nan 8.150 nan 0.000 0.478 237 R N -1.935 118.465 120.500 -0.167 0.000 2.073 237 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 237 R C 2.566 178.756 176.300 -0.182 0.000 1.120 237 R CA 1.327 57.322 56.100 -0.175 0.000 0.967 237 R CB -0.328 29.820 30.300 -0.254 0.000 0.862 237 R HN 0.678 nan 8.270 nan 0.000 0.436 238 Q N 0.739 120.430 119.800 -0.181 0.000 2.112 238 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 238 Q C 1.855 177.782 176.000 -0.121 0.000 0.987 238 Q CA 2.272 58.043 55.803 -0.054 0.000 0.858 238 Q CB -0.079 28.721 28.738 0.103 0.000 0.905 238 Q HN 0.182 nan 8.270 nan 0.000 0.420 239 S N 0.202 115.761 115.700 -0.234 0.000 2.402 239 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 239 S C 0.858 175.138 174.600 -0.533 0.000 1.021 239 S CA 0.590 58.437 58.200 -0.587 0.000 0.974 239 S CB -0.537 62.421 63.200 -0.404 0.000 0.800 239 S HN 0.613 nan 8.310 nan 0.000 0.484 240 S N 0.962 116.535 115.700 -0.211 0.000 2.546 240 S HA -0.043 4.427 4.470 -0.000 0.000 0.290 240 S C 0.474 175.098 174.600 0.039 0.000 1.290 240 S CA -0.515 57.657 58.200 -0.047 0.000 1.069 240 S CB 0.027 63.249 63.200 0.038 0.000 0.846 240 S HN 0.586 nan 8.310 nan 0.000 0.495 241 W N 3.896 125.145 121.300 -0.085 0.000 2.331 241 W HA -0.151 4.509 4.660 -0.000 0.000 0.291 241 W C 1.908 178.500 176.519 0.123 0.000 1.214 241 W CA 1.738 59.099 57.345 0.028 0.000 1.228 241 W CB -0.044 29.412 29.460 -0.008 0.000 1.135 241 W HN 0.842 nan 8.180 nan 0.000 0.537 242 E N -0.459 119.977 120.200 0.393 0.000 2.072 242 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 242 E C 1.979 178.678 176.600 0.164 0.000 0.985 242 E CA 1.591 58.184 56.400 0.322 0.000 0.801 242 E CB -1.266 28.630 29.700 0.327 0.000 0.750 242 E HN 0.604 nan 8.360 nan 0.000 0.452 243 W N 1.874 123.162 121.300 -0.020 0.000 2.407 243 W HA -0.110 4.550 4.660 -0.000 0.000 0.305 243 W C 1.364 177.813 176.519 -0.116 0.000 1.196 243 W CA 0.917 58.228 57.345 -0.056 0.000 1.311 243 W CB -0.130 29.292 29.460 -0.064 0.000 1.135 243 W HN 0.015 nan 8.180 nan 0.000 0.514 244 N N 0.080 118.611 118.700 -0.282 0.000 2.148 244 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 244 N C 1.645 176.781 175.510 -0.623 0.000 1.031 244 N CA 1.667 54.432 53.050 -0.475 0.000 0.848 244 N CB -1.140 37.231 38.487 -0.193 0.000 1.005 244 N HN 0.106 nan 8.380 nan 0.000 0.427 245 F N 0.513 119.998 119.950 -0.776 0.000 2.135 245 F HA 0.293 4.820 4.527 -0.000 0.000 0.280 245 F C 1.542 176.922 175.800 -0.699 0.000 1.109 245 F CA 1.147 58.561 58.000 -0.978 0.000 1.163 245 F CB -0.640 37.470 39.000 -1.482 0.000 1.062 245 F HN 0.121 nan 8.300 nan 0.000 0.496 246 G N 0.833 109.311 108.800 -0.537 0.000 2.785 246 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 246 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 246 G C -0.797 174.247 174.900 0.241 0.000 1.155 246 G CA -0.956 44.105 45.100 -0.064 0.000 0.760 246 G HN 0.283 nan 8.290 nan 0.000 0.624 247 Q N 0.271 120.308 119.800 0.395 0.000 2.315 247 Q HA 0.437 4.777 4.340 -0.000 0.000 0.289 247 Q C 1.250 177.368 176.000 0.197 0.000 1.044 247 Q CA 0.543 56.584 55.803 0.396 0.000 0.920 247 Q CB 0.619 29.522 28.738 0.275 0.000 1.214 247 Q HN 1.755 nan 8.270 nan 0.000 0.392 248 A N 5.545 128.181 122.820 -0.307 0.000 2.598 248 A HA 0.052 4.372 4.320 -0.000 0.000 0.239 248 A C -1.949 175.584 177.584 -0.085 0.000 1.032 248 A CA -0.925 50.785 52.037 -0.544 0.000 0.760 248 A CB -0.537 17.978 19.000 -0.808 0.000 0.946 248 A HN 0.474 nan 8.150 nan 0.000 0.512 249 P HA 0.319 nan 4.420 nan 0.000 0.267 249 P C -0.570 176.828 177.300 0.164 0.000 1.205 249 P CA 0.296 63.517 63.100 0.201 0.000 0.765 249 P CB 0.913 32.662 31.700 0.082 0.000 0.828 250 A N 4.004 126.886 122.820 0.103 0.000 2.360 250 A HA 0.677 4.997 4.320 -0.000 0.000 0.309 250 A C -1.067 176.413 177.584 -0.173 0.000 1.311 250 A CA -0.405 51.631 52.037 -0.002 0.000 0.805 250 A CB -0.120 18.820 19.000 -0.099 0.000 1.144 250 A HN 0.367 nan 8.150 nan 0.000 0.486 251 F N 0.520 120.525 119.950 0.092 0.000 2.613 251 F HA 0.400 4.927 4.527 -0.000 0.000 0.314 251 F C 1.421 177.243 175.800 0.037 0.000 1.075 251 F CA -0.138 57.918 58.000 0.092 0.000 0.945 251 F CB 2.434 41.540 39.000 0.177 0.000 1.310 251 F HN 0.477 nan 8.300 nan 0.000 0.467 252 S N -1.233 114.579 115.700 0.187 0.000 2.528 252 S HA 0.159 4.629 4.470 -0.000 0.000 0.219 252 S C 0.144 174.688 174.600 -0.093 0.000 0.985 252 S CA 0.412 58.652 58.200 0.066 0.000 0.914 252 S CB -0.478 62.776 63.200 0.090 0.000 0.776 252 S HN 0.581 nan 8.310 nan 0.000 0.526 253 H N -0.043 118.821 119.070 -0.344 0.000 2.622 253 H HA 0.651 5.207 4.556 -0.000 0.000 0.363 253 H C -1.671 173.341 175.328 -0.527 0.000 1.151 253 H CA -0.910 54.746 56.048 -0.653 0.000 1.184 253 H CB 1.977 30.808 29.762 -1.551 0.000 1.643 253 H HN 0.131 nan 8.280 nan 0.000 0.531 254 L N 3.895 125.004 121.223 -0.191 0.000 2.441 254 L HA 0.377 4.717 4.340 -0.000 0.000 0.270 254 L C -1.668 175.269 176.870 0.111 0.000 0.973 254 L CA -0.335 54.459 54.840 -0.076 0.000 0.842 254 L CB 1.189 43.175 42.059 -0.122 0.000 1.239 254 L HN 0.467 nan 8.230 nan 0.000 0.406 255 L N 4.478 125.873 121.223 0.287 0.000 2.346 255 L HA 0.706 5.046 4.340 -0.000 0.000 0.276 255 L C -1.278 175.852 176.870 0.433 0.000 1.006 255 L CA -0.745 54.332 54.840 0.394 0.000 0.817 255 L CB 2.047 44.366 42.059 0.434 0.000 1.272 255 L HN 0.662 nan 8.230 nan 0.000 0.421 256 D N 0.617 121.242 120.400 0.374 0.000 2.756 256 D HA 0.635 5.275 4.640 -0.000 0.000 0.226 256 D C -1.031 175.169 176.300 -0.167 0.000 1.186 256 D CA -0.638 53.422 54.000 0.101 0.000 0.845 256 D CB 2.464 43.272 40.800 0.014 0.000 1.610 256 D HN 0.274 nan 8.370 nan 0.000 0.465 257 E N -0.127 119.715 120.200 -0.597 0.000 2.383 257 E HA 0.644 4.994 4.350 -0.000 0.000 0.275 257 E C -1.655 174.466 176.600 -0.799 0.000 0.918 257 E CA -0.844 54.983 56.400 -0.956 0.000 0.764 257 E CB 1.981 30.453 29.700 -2.047 0.000 1.252 257 E HN 0.418 nan 8.360 nan 0.000 0.449 258 R N 2.462 122.480 120.500 -0.803 0.000 2.562 258 R HA 0.666 5.005 4.340 -0.000 0.000 0.298 258 R C -1.703 174.090 176.300 -0.844 0.000 0.961 258 R CA -0.262 55.466 56.100 -0.621 0.000 0.881 258 R CB 0.479 30.564 30.300 -0.359 0.000 1.159 258 R HN 0.408 nan 8.270 nan 0.000 0.450 259 F N 1.007 120.588 119.950 -0.614 0.000 2.588 259 F HA 0.265 4.792 4.527 -0.000 0.000 0.314 259 F C 1.585 177.046 175.800 -0.565 0.000 1.069 259 F CA -0.416 57.137 58.000 -0.745 0.000 0.931 259 F CB 2.373 40.412 39.000 -1.601 0.000 1.260 259 F HN 0.754 nan 8.300 nan 0.000 0.465 260 T N -2.221 112.249 114.554 -0.139 0.000 2.714 260 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 260 T C 1.365 176.080 174.700 0.025 0.000 1.036 260 T CA 1.923 64.010 62.100 -0.023 0.000 1.148 260 T CB -0.444 68.481 68.868 0.095 0.000 0.856 260 T HN 0.790 nan 8.240 nan 0.000 0.462 261 W N 2.010 123.359 121.300 0.082 0.000 3.197 261 W HA 0.566 5.226 4.660 -0.000 0.000 0.274 261 W C 0.596 177.133 176.519 0.030 0.000 1.297 261 W CA -0.279 57.082 57.345 0.027 0.000 1.662 261 W CB -0.513 28.929 29.460 -0.029 0.000 1.106 261 W HN 0.613 nan 8.180 nan 0.000 0.663 262 G N 0.162 108.853 108.800 -0.181 0.000 2.368 262 G HA2 0.295 4.255 3.960 -0.000 0.000 0.302 262 G HA3 0.295 4.255 3.960 -0.000 0.000 0.302 262 G C -0.851 173.913 174.900 -0.225 0.000 1.329 262 G CA -0.548 44.494 45.100 -0.096 0.000 0.935 262 G HN 0.287 nan 8.290 nan 0.000 0.590 263 G N -1.652 107.083 108.800 -0.108 0.000 2.448 263 G HA2 0.665 4.625 3.960 -0.000 0.000 0.285 263 G HA3 0.665 4.625 3.960 -0.000 0.000 0.285 263 G C -0.833 174.043 174.900 -0.040 0.000 1.176 263 G CA -0.273 44.756 45.100 -0.119 0.000 0.852 263 G HN 1.352 nan 8.290 nan 0.000 0.530 264 V N 1.526 121.400 119.914 -0.067 0.000 2.612 264 V HA 0.333 4.452 4.120 -0.000 0.000 0.301 264 V C -1.020 175.098 176.094 0.039 0.000 1.059 264 V CA -0.709 61.610 62.300 0.031 0.000 0.886 264 V CB 1.883 33.755 31.823 0.081 0.000 1.007 264 V HN 0.880 nan 8.190 nan 0.000 0.426 265 E N 4.606 124.906 120.200 0.168 0.000 2.145 265 E HA 0.541 4.891 4.350 -0.000 0.000 0.262 265 E C -0.914 175.856 176.600 0.282 0.000 0.883 265 E CA -0.493 56.022 56.400 0.192 0.000 0.748 265 E CB 2.344 32.192 29.700 0.247 0.000 1.140 265 E HN 0.494 nan 8.360 nan 0.000 0.417 266 L N 4.148 125.508 121.223 0.228 0.000 2.277 266 L HA 0.306 4.645 4.340 -0.000 0.000 0.284 266 L C -1.051 175.946 176.870 0.213 0.000 1.028 266 L CA -0.282 54.715 54.840 0.263 0.000 0.835 266 L CB 0.217 42.463 42.059 0.313 0.000 1.215 266 L HN 0.559 nan 8.230 nan 0.000 0.425 267 H N 6.096 125.240 119.070 0.123 0.000 2.473 267 H HA 0.602 5.158 4.556 -0.000 0.000 0.327 267 H C -0.960 174.234 175.328 -0.222 0.000 1.105 267 H CA -0.088 55.894 56.048 -0.109 0.000 1.280 267 H CB 1.210 30.686 29.762 -0.477 0.000 1.450 267 H HN 0.657 nan 8.280 nan 0.000 0.492 268 F N -0.382 119.572 119.950 0.007 0.000 2.769 268 F HA 0.345 4.872 4.527 -0.000 0.000 0.313 268 F C -1.973 173.991 175.800 0.274 0.000 1.146 268 F CA -1.183 56.928 58.000 0.184 0.000 0.934 268 F CB 1.226 40.231 39.000 0.009 0.000 1.283 268 F HN 0.177 nan 8.300 nan 0.000 0.443 269 D N 1.527 122.111 120.400 0.307 0.000 2.481 269 D HA 0.686 5.326 4.640 -0.000 0.000 0.244 269 D C -1.141 175.158 176.300 -0.002 0.000 1.057 269 D CA -0.369 53.682 54.000 0.086 0.000 0.848 269 D CB 2.750 43.632 40.800 0.137 0.000 1.388 269 D HN 0.549 nan 8.370 nan 0.000 0.475 270 V N 1.670 121.479 119.914 -0.174 0.000 2.577 270 V HA 0.448 4.568 4.120 -0.000 0.000 0.303 270 V C -0.377 175.691 176.094 -0.043 0.000 1.042 270 V CA -0.689 61.519 62.300 -0.153 0.000 0.872 270 V CB 1.958 33.541 31.823 -0.400 0.000 0.998 270 V HN 0.411 nan 8.190 nan 0.000 0.423 271 E N 2.844 123.060 120.200 0.027 0.000 2.314 271 E HA 0.527 4.877 4.350 -0.000 0.000 0.272 271 E C -0.830 175.827 176.600 0.095 0.000 0.884 271 E CA -1.009 55.422 56.400 0.052 0.000 0.753 271 E CB 1.938 31.669 29.700 0.050 0.000 1.213 271 E HN 0.633 nan 8.360 nan 0.000 0.432 272 K N 1.251 121.701 120.400 0.084 0.000 3.156 272 K HA -0.313 4.007 4.320 -0.000 0.000 0.266 272 K C 0.654 177.344 176.600 0.149 0.000 0.966 272 K CA 0.627 56.981 56.287 0.111 0.000 0.719 272 K CB -1.938 30.636 32.500 0.123 0.000 1.333 272 K HN 1.070 nan 8.250 nan 0.000 0.468 273 G N -0.618 108.212 108.800 0.049 0.000 2.253 273 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.251 273 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.251 273 G C -0.081 174.636 174.900 -0.306 0.000 0.998 273 G CA 0.769 45.799 45.100 -0.118 0.000 0.621 273 G HN 0.652 nan 8.290 nan 0.000 0.524 274 H N -0.249 118.860 119.070 0.066 0.000 2.621 274 H HA 0.687 5.243 4.556 -0.000 0.000 0.360 274 H C 0.834 176.189 175.328 0.045 0.000 1.163 274 H CA -0.862 55.226 56.048 0.067 0.000 1.194 274 H CB 1.120 30.911 29.762 0.048 0.000 1.649 274 H HN 0.231 nan 8.280 nan 0.000 0.532 275 I N 1.405 122.072 120.570 0.160 0.000 2.752 275 I HA -0.073 4.097 4.170 -0.000 0.000 0.287 275 I C 0.814 177.015 176.117 0.139 0.000 1.188 275 I CA 0.691 62.062 61.300 0.118 0.000 1.427 275 I CB 0.829 38.880 38.000 0.085 0.000 1.365 275 I HN 0.851 nan 8.210 nan 0.000 0.585 276 T N 2.291 116.926 114.554 0.134 0.000 2.975 276 T HA 0.248 4.598 4.350 -0.000 0.000 0.261 276 T C 0.280 175.059 174.700 0.132 0.000 0.984 276 T CA -0.476 61.691 62.100 0.112 0.000 0.911 276 T CB 0.338 69.258 68.868 0.086 0.000 1.127 276 T HN 0.793 nan 8.240 nan 0.000 0.514 277 R N -0.078 120.545 120.500 0.204 0.000 2.753 277 R HA 0.749 5.089 4.340 -0.000 0.000 0.272 277 R C -2.285 174.279 176.300 0.441 0.000 1.034 277 R CA -1.069 55.202 56.100 0.285 0.000 0.869 277 R CB 0.610 31.069 30.300 0.264 0.000 1.264 277 R HN 0.284 nan 8.270 nan 0.000 0.481 278 A N 1.061 124.128 122.820 0.412 0.000 2.594 278 A HA 0.569 4.889 4.320 -0.000 0.000 0.296 278 A C -1.793 175.778 177.584 -0.022 0.000 1.056 278 A CA -0.610 51.520 52.037 0.155 0.000 0.693 278 A CB 2.368 21.434 19.000 0.111 0.000 1.278 278 A HN 0.856 nan 8.150 nan 0.000 0.408 279 Q N 0.677 120.290 119.800 -0.311 0.000 2.418 279 Q HA 0.756 5.096 4.340 -0.000 0.000 0.282 279 Q C -2.189 173.694 176.000 -0.194 0.000 1.044 279 Q CA -0.680 54.972 55.803 -0.253 0.000 0.813 279 Q CB 2.517 31.110 28.738 -0.242 0.000 1.428 279 Q HN 0.902 nan 8.270 nan 0.000 0.402 280 V N 2.745 122.483 119.914 -0.294 0.000 2.709 280 V HA 0.628 4.748 4.120 -0.000 0.000 0.308 280 V C -1.384 174.533 176.094 -0.296 0.000 1.062 280 V CA -0.539 61.697 62.300 -0.106 0.000 0.901 280 V CB 1.784 33.591 31.823 -0.027 0.000 1.003 280 V HN 0.695 nan 8.190 nan 0.000 0.425 281 F N 1.897 121.922 119.950 0.124 0.000 2.556 281 F HA 0.778 5.305 4.527 -0.000 0.000 0.314 281 F C 0.240 176.087 175.800 0.078 0.000 1.106 281 F CA -0.323 57.730 58.000 0.087 0.000 0.911 281 F CB 2.473 41.536 39.000 0.106 0.000 1.190 281 F HN 0.489 nan 8.300 nan 0.000 0.448 282 T N 0.333 115.025 114.554 0.230 0.000 2.843 282 T HA 0.365 4.715 4.350 -0.000 0.000 0.302 282 T C -0.879 173.895 174.700 0.123 0.000 1.232 282 T CA -0.585 61.610 62.100 0.160 0.000 1.009 282 T CB 1.432 70.391 68.868 0.152 0.000 1.254 282 T HN 0.687 nan 8.240 nan 0.000 0.504 283 D N 0.439 120.897 120.400 0.098 0.000 2.513 283 D HA 0.188 4.828 4.640 -0.000 0.000 0.222 283 D C 0.613 176.969 176.300 0.094 0.000 1.210 283 D CA -0.219 53.825 54.000 0.073 0.000 0.825 283 D CB -0.082 40.742 40.800 0.040 0.000 1.037 283 D HN 0.367 nan 8.370 nan 0.000 0.506 284 S N 0.694 116.482 115.700 0.146 0.000 2.563 284 S HA -0.002 4.467 4.470 -0.000 0.000 0.294 284 S C 1.613 176.287 174.600 0.123 0.000 1.279 284 S CA -0.448 57.871 58.200 0.199 0.000 1.069 284 S CB 0.184 63.559 63.200 0.291 0.000 0.828 284 S HN 0.287 nan 8.310 nan 0.000 0.497 285 L N 3.747 125.039 121.223 0.115 0.000 2.081 285 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 285 L C 0.598 177.506 176.870 0.062 0.000 1.080 285 L CA 1.324 56.213 54.840 0.082 0.000 0.754 285 L CB -0.540 41.569 42.059 0.083 0.000 0.893 285 L HN 0.678 nan 8.230 nan 0.000 0.433 286 N N 0.197 118.925 118.700 0.046 0.000 2.707 286 N HA 0.152 4.892 4.740 -0.000 0.000 0.235 286 N C -2.041 173.471 175.510 0.004 0.000 1.028 286 N CA -1.048 52.018 53.050 0.027 0.000 0.906 286 N CB 0.947 39.441 38.487 0.011 0.000 1.131 286 N HN -0.017 nan 8.380 nan 0.000 0.509 287 P HA 0.014 nan 4.420 nan 0.000 0.245 287 P C 0.796 178.084 177.300 -0.019 0.000 1.212 287 P CA 0.237 63.346 63.100 0.015 0.000 0.774 287 P CB 0.395 32.117 31.700 0.037 0.000 0.999 288 A N 1.737 124.558 122.820 0.002 0.000 1.902 288 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 288 A C -0.172 177.329 177.584 -0.138 0.000 1.181 288 A CA 1.554 53.619 52.037 0.046 0.000 0.623 288 A CB -2.013 17.120 19.000 0.222 0.000 0.818 288 A HN 0.220 nan 8.150 nan 0.000 0.443 289 P HA -0.037 nan 4.420 nan 0.000 0.221 289 P C 1.243 178.314 177.300 -0.382 0.000 1.150 289 P CA 0.587 63.149 63.100 -0.896 0.000 0.800 289 P CB -0.084 30.919 31.700 -1.161 0.000 0.787 290 L N -0.395 120.691 121.223 -0.228 0.000 2.141 290 L HA -0.124 4.215 4.340 -0.000 0.000 0.209 290 L C 2.386 179.214 176.870 -0.070 0.000 1.094 290 L CA 1.677 56.458 54.840 -0.098 0.000 0.763 290 L CB -0.937 41.116 42.059 -0.010 0.000 0.908 290 L HN -0.054 nan 8.230 nan 0.000 0.437 291 E N -0.626 119.535 120.200 -0.066 0.000 2.046 291 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 291 E C 2.327 178.914 176.600 -0.023 0.000 0.982 291 E CA 1.071 57.447 56.400 -0.041 0.000 0.800 291 E CB -0.214 29.480 29.700 -0.010 0.000 0.756 291 E HN 0.498 nan 8.360 nan 0.000 0.449 292 A N 1.177 123.987 122.820 -0.016 0.000 1.898 292 A HA -0.150 4.169 4.320 -0.000 0.000 0.216 292 A C 2.131 179.711 177.584 -0.007 0.000 1.181 292 A CA 0.927 52.980 52.037 0.027 0.000 0.620 292 A CB -0.596 18.470 19.000 0.109 0.000 0.819 292 A HN 0.240 nan 8.150 nan 0.000 0.442 293 L N 0.297 121.485 121.223 -0.059 0.000 1.978 293 L HA -0.218 4.122 4.340 -0.000 0.000 0.218 293 L C 2.640 179.500 176.870 -0.016 0.000 1.075 293 L CA 2.627 57.443 54.840 -0.041 0.000 0.767 293 L CB -1.261 40.770 42.059 -0.046 0.000 0.890 293 L HN 0.382 nan 8.230 nan 0.000 0.434 294 A N -0.541 122.267 122.820 -0.020 0.000 1.958 294 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 294 A C 2.376 179.961 177.584 0.001 0.000 1.178 294 A CA 2.082 54.109 52.037 -0.017 0.000 0.642 294 A CB -1.736 17.238 19.000 -0.043 0.000 0.816 294 A HN 0.637 nan 8.150 nan 0.000 0.453 295 G N -0.568 108.236 108.800 0.007 0.000 2.446 295 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 295 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 295 G C 1.571 176.486 174.900 0.025 0.000 1.168 295 G CA 0.814 45.928 45.100 0.023 0.000 0.771 295 G HN 0.607 nan 8.290 nan 0.000 0.551 296 R N -0.109 120.403 120.500 0.020 0.000 2.319 296 R HA 0.305 4.645 4.340 -0.000 0.000 0.204 296 R C 1.793 178.103 176.300 0.015 0.000 0.954 296 R CA -0.124 55.987 56.100 0.020 0.000 1.066 296 R CB -0.078 30.233 30.300 0.019 0.000 0.991 296 R HN 0.350 nan 8.270 nan 0.000 0.486 297 L N 0.503 121.734 121.223 0.013 0.000 2.408 297 L HA 0.021 4.361 4.340 -0.000 0.000 0.215 297 L C 0.472 177.360 176.870 0.030 0.000 1.081 297 L CA 0.173 55.017 54.840 0.005 0.000 0.840 297 L CB 0.074 42.120 42.059 -0.020 0.000 1.002 297 L HN 0.130 nan 8.230 nan 0.000 0.468 298 Q N 1.168 120.996 119.800 0.045 0.000 2.239 298 Q HA 0.113 4.453 4.340 -0.000 0.000 0.286 298 Q C 1.063 177.098 176.000 0.058 0.000 1.102 298 Q CA 1.056 56.897 55.803 0.063 0.000 0.936 298 Q CB 0.139 28.913 28.738 0.060 0.000 1.127 298 Q HN 0.451 nan 8.270 nan 0.000 0.380 299 G N 1.261 110.107 108.800 0.077 0.000 2.232 299 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.226 299 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.226 299 G C 0.387 175.373 174.900 0.144 0.000 0.996 299 G CA -0.195 44.946 45.100 0.069 0.000 0.626 299 G HN 0.751 nan 8.290 nan 0.000 0.509 300 C N 1.575 120.952 119.300 0.129 0.000 2.665 300 C HA 0.535 4.995 4.460 -0.000 0.000 0.416 300 C C 1.499 176.608 174.990 0.199 0.000 1.305 300 C CA -0.173 58.923 59.018 0.130 0.000 1.903 300 C CB -0.337 27.435 27.740 0.054 0.000 2.704 300 C HN 0.837 nan 8.230 nan 0.000 0.629 301 L N 5.535 126.851 121.223 0.156 0.000 2.453 301 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 301 L C -0.105 176.754 176.870 -0.018 0.000 1.182 301 L CA 0.227 55.053 54.840 -0.023 0.000 0.858 301 L CB 0.196 42.225 42.059 -0.049 0.000 1.120 301 L HN 0.749 nan 8.230 nan 0.000 0.474 302 Y N 6.301 126.487 120.300 -0.191 0.000 2.623 302 Y HA 0.387 4.937 4.550 -0.000 0.000 0.341 302 Y C -0.008 175.822 175.900 -0.117 0.000 1.292 302 Y CA 0.033 58.050 58.100 -0.138 0.000 1.840 302 Y CB -0.550 37.852 38.460 -0.096 0.000 1.865 302 Y HN 0.614 nan 8.280 nan 0.000 0.440 303 R N 1.318 121.605 120.500 -0.356 0.000 2.668 303 R HA 0.576 4.916 4.340 -0.000 0.000 0.272 303 R C 0.525 176.658 176.300 -0.278 0.000 1.019 303 R CA 0.065 55.959 56.100 -0.344 0.000 0.894 303 R CB 1.435 31.616 30.300 -0.197 0.000 1.228 303 R HN 0.392 nan 8.270 nan 0.000 0.460 304 A N 2.053 124.717 122.820 -0.260 0.000 1.902 304 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 304 A C 0.595 178.097 177.584 -0.138 0.000 1.181 304 A CA 1.717 53.628 52.037 -0.210 0.000 0.623 304 A CB -0.713 18.174 19.000 -0.189 0.000 0.818 304 A HN 0.848 nan 8.150 nan 0.000 0.443 308 Q N 0.246 120.009 119.800 -0.061 0.000 2.096 308 Q HA -0.298 4.042 4.340 -0.000 0.000 0.204 308 Q C 1.790 177.779 176.000 -0.019 0.000 0.982 308 Q CA 2.224 58.008 55.803 -0.031 0.000 0.850 308 Q CB -0.067 28.652 28.738 -0.031 0.000 0.901 308 Q HN 0.352 nan 8.270 nan 0.000 0.422 309 Q N 1.008 120.794 119.800 -0.022 0.000 2.020 309 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 309 Q C 1.733 177.730 176.000 -0.006 0.000 0.982 309 Q CA 1.495 57.291 55.803 -0.012 0.000 0.838 309 Q CB -0.056 28.675 28.738 -0.012 0.000 0.899 309 Q HN 0.197 nan 8.270 nan 0.000 0.423 310 E N -0.645 119.549 120.200 -0.010 0.000 2.204 310 E HA -0.118 4.231 4.350 -0.000 0.000 0.194 310 E C 2.021 178.620 176.600 -0.003 0.000 0.989 310 E CA 0.954 57.353 56.400 -0.003 0.000 0.824 310 E CB -0.450 29.247 29.700 -0.006 0.000 0.756 310 E HN 0.514 nan 8.360 nan 0.000 0.477 311 C N 0.361 119.655 119.300 -0.009 0.000 2.519 311 C HA 0.088 4.548 4.460 -0.000 0.000 0.281 311 C C 2.296 177.278 174.990 -0.012 0.000 1.331 311 C CA 0.319 59.330 59.018 -0.012 0.000 1.725 311 C CB -0.440 27.297 27.740 -0.004 0.000 2.079 311 C HN 0.343 nan 8.230 nan 0.000 0.496 312 E N 0.863 121.060 120.200 -0.004 0.000 2.204 312 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 312 E C 2.208 178.815 176.600 0.012 0.000 0.989 312 E CA 0.968 57.368 56.400 -0.000 0.000 0.824 312 E CB -0.170 29.531 29.700 0.003 0.000 0.756 312 E HN 0.746 nan 8.360 nan 0.000 0.477 313 A N 0.765 123.594 122.820 0.015 0.000 2.234 313 A HA -0.138 4.181 4.320 -0.000 0.000 0.216 313 A C 1.917 179.531 177.584 0.050 0.000 1.167 313 A CA 0.851 52.903 52.037 0.026 0.000 0.698 313 A CB -0.401 18.613 19.000 0.022 0.000 0.779 313 A HN 0.184 nan 8.150 nan 0.000 0.475 314 L N -1.400 119.861 121.223 0.062 0.000 2.509 314 L HA 0.011 4.351 4.340 -0.000 0.000 0.222 314 L C 2.215 179.207 176.870 0.203 0.000 1.123 314 L CA -0.023 54.904 54.840 0.145 0.000 0.856 314 L CB -0.271 41.844 42.059 0.093 0.000 0.985 314 L HN 0.393 nan 8.230 nan 0.000 0.456 315 L N 0.016 121.302 121.223 0.105 0.000 2.013 315 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 315 L C 2.438 179.364 176.870 0.093 0.000 1.073 315 L CA 1.719 56.616 54.840 0.095 0.000 0.753 315 L CB -0.600 41.483 42.059 0.040 0.000 0.890 315 L HN -0.054 nan 8.230 nan 0.000 0.432 316 V N -0.203 119.745 119.914 0.057 0.000 2.439 316 V HA -0.319 3.801 4.120 -0.000 0.000 0.253 316 V C 1.254 177.339 176.094 -0.014 0.000 1.074 316 V CA 2.266 64.578 62.300 0.021 0.000 1.076 316 V CB -0.593 31.236 31.823 0.010 0.000 0.664 316 V HN 0.555 nan 8.190 nan 0.000 0.461 317 D N -2.031 118.356 120.400 -0.022 0.000 2.463 317 D HA 0.194 4.834 4.640 -0.000 0.000 0.224 317 D C -0.318 175.669 176.300 -0.522 0.000 1.174 317 D CA 0.118 53.974 54.000 -0.240 0.000 0.829 317 D CB 0.561 41.188 40.800 -0.288 0.000 0.993 317 D HN 0.471 nan 8.370 nan 0.000 0.497 318 F N 0.115 120.044 119.950 -0.035 0.000 2.453 318 F HA 0.165 4.692 4.527 -0.000 0.000 0.382 318 F C -1.758 174.009 175.800 -0.055 0.000 1.495 318 F CA -1.224 56.747 58.000 -0.049 0.000 1.071 318 F CB 1.221 40.182 39.000 -0.065 0.000 1.577 318 F HN -0.179 nan 8.300 nan 0.000 0.508 319 P HA -0.204 nan 4.420 nan 0.000 0.216 319 P C 1.219 178.539 177.300 0.033 0.000 1.150 319 P CA 1.605 64.728 63.100 0.038 0.000 0.843 319 P CB 0.498 32.203 31.700 0.008 0.000 0.787 320 E N -0.150 120.076 120.200 0.044 0.000 2.267 320 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 320 E C 1.056 177.644 176.600 -0.020 0.000 0.998 320 E CA 1.067 57.480 56.400 0.021 0.000 0.830 320 E CB -0.588 29.134 29.700 0.036 0.000 0.751 320 E HN 0.433 nan 8.360 nan 0.000 0.491 321 Q N -0.275 119.512 119.800 -0.021 0.000 2.241 321 Q HA 0.133 4.473 4.340 -0.000 0.000 0.296 321 Q C 0.946 176.848 176.000 -0.164 0.000 0.889 321 Q CA -0.145 55.567 55.803 -0.151 0.000 1.089 321 Q CB 0.845 29.442 28.738 -0.234 0.000 1.195 321 Q HN 0.067 nan 8.270 nan 0.000 0.451 322 E N 1.135 121.282 120.200 -0.089 0.000 2.147 322 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 322 E C 1.356 177.883 176.600 -0.121 0.000 1.005 322 E CA 1.354 57.708 56.400 -0.076 0.000 0.810 322 E CB 0.373 30.050 29.700 -0.038 0.000 0.736 322 E HN 0.376 nan 8.360 nan 0.000 0.460 323 K N 0.447 120.749 120.400 -0.164 0.000 2.005 323 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 323 K C 2.012 178.451 176.600 -0.268 0.000 1.044 323 K CA 1.268 57.466 56.287 -0.149 0.000 0.942 323 K CB 0.044 32.478 32.500 -0.109 0.000 0.727 323 K HN -0.111 nan 8.250 nan 0.000 0.439 324 E N 1.254 121.078 120.200 -0.626 0.000 2.113 324 E HA -0.256 4.094 4.350 -0.000 0.000 0.210 324 E C 1.941 178.216 176.600 -0.542 0.000 1.040 324 E CA 2.001 57.723 56.400 -1.130 0.000 0.847 324 E CB -0.308 28.502 29.700 -1.484 0.000 0.755 324 E HN 0.278 nan 8.360 nan 0.000 0.459 325 L N 0.056 121.061 121.223 -0.363 0.000 1.976 325 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 325 L C 2.648 179.471 176.870 -0.077 0.000 1.071 325 L CA 1.977 56.702 54.840 -0.190 0.000 0.746 325 L CB -0.567 41.404 42.059 -0.145 0.000 0.890 325 L HN 0.179 nan 8.230 nan 0.000 0.432 326 R N 0.524 120.990 120.500 -0.056 0.000 2.115 326 R HA -0.188 4.152 4.340 -0.000 0.000 0.230 326 R C 1.875 178.223 176.300 0.080 0.000 1.111 326 R CA 1.570 57.678 56.100 0.014 0.000 0.976 326 R CB -0.472 29.836 30.300 0.015 0.000 0.870 326 R HN 0.259 nan 8.270 nan 0.000 0.445 327 E N 0.522 120.773 120.200 0.086 0.000 2.051 327 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 327 E C 1.882 178.662 176.600 0.301 0.000 0.991 327 E CA 1.696 58.235 56.400 0.231 0.000 0.799 327 E CB -0.141 29.741 29.700 0.303 0.000 0.748 327 E HN 0.358 nan 8.360 nan 0.000 0.449 328 L N -0.151 121.167 121.223 0.159 0.000 2.046 328 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 328 L C 2.572 179.656 176.870 0.358 0.000 1.077 328 L CA 1.212 56.246 54.840 0.323 0.000 0.747 328 L CB -0.390 41.782 42.059 0.188 0.000 0.896 328 L HN 0.167 nan 8.230 nan 0.000 0.432 329 S N -0.572 115.239 115.700 0.186 0.000 2.370 329 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 329 S C 2.074 176.757 174.600 0.138 0.000 1.033 329 S CA 1.355 59.627 58.200 0.120 0.000 1.011 329 S CB -0.110 63.127 63.200 0.061 0.000 0.852 329 S HN 0.468 nan 8.310 nan 0.000 0.457 330 A N 0.263 123.197 122.820 0.190 0.000 1.969 330 A HA 0.078 4.397 4.320 -0.000 0.000 0.218 330 A C 0.989 178.716 177.584 0.238 0.000 1.169 330 A CA 0.657 52.801 52.037 0.177 0.000 0.635 330 A CB -0.786 18.324 19.000 0.183 0.000 0.810 330 A HN 0.756 nan 8.150 nan 0.000 0.445 334 G N -0.183 108.543 108.800 -0.123 0.000 2.656 334 G HA2 0.393 4.353 3.960 -0.000 0.000 0.211 334 G HA3 0.393 4.353 3.960 -0.000 0.000 0.211 334 G C 1.434 176.247 174.900 -0.146 0.000 1.137 334 G CA 1.340 46.383 45.100 -0.095 0.000 0.802 334 G HN 1.128 nan 8.290 nan 0.000 0.527 335 A N 0.302 122.938 122.820 -0.307 0.000 1.968 335 A HA 0.267 4.587 4.320 -0.000 0.000 0.217 335 A C 1.320 178.769 177.584 -0.226 0.000 1.169 335 A CA 0.619 52.462 52.037 -0.323 0.000 0.638 335 A CB -0.180 18.354 19.000 -0.776 0.000 0.812 335 A HN 0.180 nan 8.150 nan 0.000 0.446 336 V N 2.713 122.455 119.914 -0.286 0.000 2.055 336 V HA 0.109 4.229 4.120 -0.000 0.000 0.248 336 V C 0.418 176.379 176.094 -0.221 0.000 1.476 336 V CA -0.194 61.954 62.300 -0.253 0.000 1.417 336 V CB -1.239 30.349 31.823 -0.391 0.000 1.465 336 V HN 0.452 nan 8.190 nan 0.000 0.502 337 R N 0.000 120.448 120.500 -0.087 0.000 2.786 337 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 337 R CA 0.000 56.069 56.100 -0.051 0.000 0.921 337 R CB 0.000 30.304 30.300 0.007 0.000 0.687 337 R HN 0.000 nan 8.270 nan 0.000 0.535