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 1qkz_1_L DATA FIRST_RESID 1 DATA SEQUENCE NIVMTQTPLS LPVSLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKLLIYT DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ STHFPXTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGKERQNGVL NSWTDQXXXD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.438 175.510 -0.121 0.000 1.280 1 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 1 N CB 0.000 38.549 38.487 0.103 0.000 1.341 2 I N 1.377 121.790 120.570 -0.262 0.000 2.337 2 I HA 0.512 4.680 4.170 -0.003 0.000 0.291 2 I C -0.640 175.408 176.117 -0.114 0.000 1.046 2 I CA -0.680 60.523 61.300 -0.161 0.000 1.324 2 I CB 0.802 38.726 38.000 -0.127 0.000 1.409 2 I HN -0.051 nan 8.210 nan 0.000 0.494 3 V N 8.689 128.572 119.914 -0.052 0.000 2.530 3 V HA 0.338 4.456 4.120 -0.003 0.000 0.282 3 V C 0.416 176.505 176.094 -0.010 0.000 1.048 3 V CA -0.378 61.913 62.300 -0.016 0.000 0.997 3 V CB 1.105 32.932 31.823 0.005 0.000 0.987 3 V HN 0.678 nan 8.190 nan 0.000 0.477 4 M N 4.011 123.613 119.600 0.003 0.000 2.181 4 M HA 0.431 4.909 4.480 -0.003 0.000 0.323 4 M C -0.354 175.971 176.300 0.041 0.000 1.004 4 M CA -0.158 55.147 55.300 0.008 0.000 0.941 4 M CB 1.414 34.002 32.600 -0.019 0.000 1.579 4 M HN 0.572 nan 8.290 nan 0.000 0.427 5 T N 3.389 117.970 114.554 0.046 0.000 2.812 5 T HA 0.499 4.847 4.350 -0.003 0.000 0.282 5 T C -0.234 174.509 174.700 0.073 0.000 0.990 5 T CA -0.615 61.519 62.100 0.057 0.000 0.960 5 T CB 1.811 70.707 68.868 0.048 0.000 0.948 5 T HN 0.494 nan 8.240 nan 0.000 0.438 6 Q N 1.582 121.429 119.800 0.078 0.000 2.282 6 Q HA 0.588 4.926 4.340 -0.003 0.000 0.260 6 Q C -0.666 175.383 176.000 0.081 0.000 0.964 6 Q CA -0.665 55.200 55.803 0.102 0.000 0.880 6 Q CB 1.755 30.559 28.738 0.111 0.000 1.286 6 Q HN 0.511 nan 8.270 nan 0.000 0.445 7 T N 4.022 118.634 114.554 0.097 0.000 2.841 7 T HA 0.465 4.813 4.350 -0.003 0.000 0.285 7 T C -2.436 172.303 174.700 0.065 0.000 0.991 7 T CA -1.252 60.886 62.100 0.065 0.000 0.966 7 T CB 1.627 70.528 68.868 0.055 0.000 0.962 7 T HN 0.412 nan 8.240 nan 0.000 0.438 8 P HA 0.338 nan 4.420 nan 0.000 0.297 8 P C 0.800 178.110 177.300 0.016 0.000 1.307 8 P CA -0.668 62.445 63.100 0.020 0.000 0.773 8 P CB 1.050 32.754 31.700 0.007 0.000 1.265 9 L N -0.613 120.607 121.223 -0.005 0.000 2.072 9 L HA 0.111 4.449 4.340 -0.003 0.000 0.205 9 L C 0.920 177.774 176.870 -0.027 0.000 1.079 9 L CA 1.971 56.797 54.840 -0.023 0.000 0.752 9 L CB -0.548 41.482 42.059 -0.049 0.000 0.906 9 L HN 0.330 nan 8.230 nan 0.000 0.436 10 S N -1.308 114.378 115.700 -0.023 0.000 2.548 10 S HA 0.596 5.064 4.470 -0.003 0.000 0.276 10 S C -1.473 173.135 174.600 0.012 0.000 1.129 10 S CA -0.593 57.602 58.200 -0.008 0.000 0.931 10 S CB 1.416 64.592 63.200 -0.040 0.000 1.068 10 S HN 0.088 nan 8.310 nan 0.000 0.480 11 L N 6.135 127.381 121.223 0.037 0.000 2.427 11 L HA 0.618 4.957 4.340 -0.003 0.000 0.264 11 L C -2.745 174.166 176.870 0.068 0.000 0.989 11 L CA -1.543 53.318 54.840 0.035 0.000 0.865 11 L CB 1.651 43.713 42.059 0.005 0.000 1.209 11 L HN 0.337 nan 8.230 nan 0.000 0.430 12 P HA 0.435 nan 4.420 nan 0.000 0.279 12 P C -1.245 176.112 177.300 0.095 0.000 1.239 12 P CA -0.232 62.957 63.100 0.149 0.000 0.789 12 P CB 1.430 33.274 31.700 0.241 0.000 0.933 13 V N -0.681 119.281 119.914 0.080 0.000 3.159 13 V HA 0.678 4.796 4.120 -0.003 0.000 0.308 13 V C -0.402 175.709 176.094 0.029 0.000 1.190 13 V CA -0.844 61.480 62.300 0.039 0.000 1.037 13 V CB 1.916 33.748 31.823 0.015 0.000 1.060 13 V HN 0.349 nan 8.190 nan 0.000 0.437 14 S N 1.584 117.289 115.700 0.009 0.000 2.565 14 S HA 0.719 5.187 4.470 -0.003 0.000 0.290 14 S C -0.197 174.399 174.600 -0.006 0.000 1.150 14 S CA -0.672 57.527 58.200 -0.002 0.000 1.058 14 S CB 1.253 64.448 63.200 -0.007 0.000 1.032 14 S HN 0.692 nan 8.310 nan 0.000 0.510 15 L N 2.285 123.504 121.223 -0.007 0.000 2.540 15 L HA 0.249 4.587 4.340 -0.003 0.000 0.276 15 L C 1.536 178.396 176.870 -0.018 0.000 1.212 15 L CA 0.698 55.533 54.840 -0.009 0.000 0.893 15 L CB -0.354 41.701 42.059 -0.006 0.000 1.138 15 L HN 1.093 nan 8.230 nan 0.000 0.491 16 G N 1.547 110.331 108.800 -0.027 0.000 2.213 16 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.236 16 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.236 16 G C 0.092 174.967 174.900 -0.042 0.000 0.991 16 G CA -0.234 44.845 45.100 -0.034 0.000 0.629 16 G HN 0.601 nan 8.290 nan 0.000 0.517 17 D N 1.007 121.383 120.400 -0.040 0.000 2.360 17 D HA 0.487 5.125 4.640 -0.003 0.000 0.242 17 D C 0.969 177.228 176.300 -0.068 0.000 1.184 17 D CA 0.149 54.122 54.000 -0.045 0.000 0.930 17 D CB 0.430 41.210 40.800 -0.033 0.000 1.161 17 D HN 0.475 nan 8.370 nan 0.000 0.447 18 Q N -0.377 119.381 119.800 -0.070 0.000 2.306 18 Q HA 0.615 4.953 4.340 -0.003 0.000 0.241 18 Q C -0.880 175.059 176.000 -0.101 0.000 0.948 18 Q CA -0.577 55.170 55.803 -0.092 0.000 0.886 18 Q CB 1.493 30.183 28.738 -0.079 0.000 1.227 18 Q HN 0.455 nan 8.270 nan 0.000 0.457 19 A N 1.169 123.905 122.820 -0.139 0.000 2.455 19 A HA 0.640 4.958 4.320 -0.003 0.000 0.300 19 A C -1.205 176.273 177.584 -0.176 0.000 1.040 19 A CA -0.492 51.456 52.037 -0.148 0.000 0.697 19 A CB 2.134 21.030 19.000 -0.173 0.000 1.265 19 A HN 0.459 nan 8.150 nan 0.000 0.407 20 S N 1.313 116.924 115.700 -0.148 0.000 2.557 20 S HA 0.805 5.273 4.470 -0.003 0.000 0.291 20 S C -1.111 173.407 174.600 -0.136 0.000 1.116 20 S CA -0.388 57.722 58.200 -0.151 0.000 0.992 20 S CB 0.491 63.632 63.200 -0.098 0.000 1.028 20 S HN 0.570 nan 8.310 nan 0.000 0.484 21 I N 2.579 123.045 120.570 -0.174 0.000 2.582 21 I HA 0.439 4.607 4.170 -0.003 0.000 0.292 21 I C -0.226 175.911 176.117 0.035 0.000 1.066 21 I CA -0.491 60.760 61.300 -0.082 0.000 1.053 21 I CB 2.536 40.479 38.000 -0.094 0.000 1.241 21 I HN 0.437 nan 8.210 nan 0.000 0.421 22 S N 3.073 118.878 115.700 0.175 0.000 2.578 22 S HA 0.602 5.070 4.470 -0.003 0.000 0.301 22 S C -1.240 173.596 174.600 0.394 0.000 1.091 22 S CA -0.545 57.816 58.200 0.269 0.000 1.032 22 S CB 1.988 65.273 63.200 0.141 0.000 1.064 22 S HN 0.714 nan 8.310 nan 0.000 0.508 23 c N 3.334 122.175 118.600 0.403 0.000 2.505 23 c HA 0.603 5.171 4.570 -0.003 0.000 0.342 23 c C -0.676 173.551 174.090 0.229 0.000 1.121 23 c CA -0.587 55.892 56.329 0.250 0.000 1.306 23 c CB 0.204 42.731 42.510 0.028 0.000 1.897 23 c HN 0.977 nan 8.230 nan 0.000 0.446 24 R N 3.789 124.375 120.500 0.142 0.000 2.445 24 R HA 0.655 4.993 4.340 -0.003 0.000 0.308 24 R C -0.042 176.315 176.300 0.095 0.000 0.961 24 R CA 0.080 56.251 56.100 0.118 0.000 0.862 24 R CB 1.777 32.120 30.300 0.071 0.000 1.144 24 R HN 0.920 nan 8.270 nan 0.000 0.447 25 S N 1.282 117.051 115.700 0.115 0.000 2.565 25 S HA 0.132 4.600 4.470 -0.003 0.000 0.290 25 S C 1.098 175.726 174.600 0.047 0.000 1.150 25 S CA -0.602 57.641 58.200 0.072 0.000 1.058 25 S CB 1.900 65.159 63.200 0.099 0.000 1.032 25 S HN 0.687 nan 8.310 nan 0.000 0.510 26 S N 1.235 116.947 115.700 0.020 0.000 2.402 26 S HA -0.093 4.375 4.470 -0.003 0.000 0.229 26 S C 1.522 176.130 174.600 0.013 0.000 1.021 26 S CA 1.059 59.265 58.200 0.011 0.000 0.974 26 S CB -0.632 62.566 63.200 -0.004 0.000 0.800 26 S HN 1.198 nan 8.310 nan 0.000 0.484 27 S N 1.735 117.466 115.700 0.051 0.000 2.784 27 S HA 0.056 4.525 4.470 -0.003 0.000 0.266 27 S C 1.218 175.849 174.600 0.051 0.000 1.079 27 S CA 0.291 58.520 58.200 0.048 0.000 0.989 27 S CB -0.881 62.345 63.200 0.045 0.000 0.926 27 S HN 0.546 nan 8.310 nan 0.000 0.497 28 N N 1.978 120.720 118.700 0.071 0.000 2.521 28 N HA 0.285 5.023 4.740 -0.003 0.000 0.188 28 N C 1.411 176.956 175.510 0.058 0.000 1.146 28 N CA 1.259 54.352 53.050 0.072 0.000 0.893 28 N CB -0.371 38.178 38.487 0.104 0.000 0.975 28 N HN 0.904 nan 8.380 nan 0.000 0.451 29 G N -0.876 107.950 108.800 0.042 0.000 2.234 29 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.235 29 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.235 29 G C -0.289 174.593 174.900 -0.030 0.000 0.997 29 G CA 0.040 45.147 45.100 0.012 0.000 0.623 29 G HN 0.571 nan 8.290 nan 0.000 0.514 30 N N 0.550 119.212 118.700 -0.064 0.000 2.515 30 N HA 0.547 5.285 4.740 -0.003 0.000 0.279 30 N C -0.504 174.753 175.510 -0.421 0.000 1.164 30 N CA 0.384 53.268 53.050 -0.277 0.000 0.982 30 N CB 0.915 39.154 38.487 -0.413 0.000 1.170 30 N HN 0.092 nan 8.380 nan 0.000 0.474 31 T N 1.900 116.163 114.554 -0.485 0.000 2.821 31 T HA 0.204 4.552 4.350 -0.003 0.000 0.307 31 T C -0.846 173.519 174.700 -0.559 0.000 1.034 31 T CA -0.334 61.546 62.100 -0.367 0.000 0.953 31 T CB -0.159 68.638 68.868 -0.117 0.000 0.968 31 T HN 0.318 nan 8.240 nan 0.000 0.462 32 Y N 3.853 124.028 120.300 -0.209 0.000 2.724 32 Y HA 0.365 4.913 4.550 -0.003 0.000 0.332 32 Y C 0.228 175.693 175.900 -0.724 0.000 1.276 32 Y CA -1.013 56.892 58.100 -0.325 0.000 1.597 32 Y CB 0.167 38.532 38.460 -0.158 0.000 1.584 32 Y HN 0.338 nan 8.280 nan 0.000 0.478 33 L N 5.018 125.788 121.223 -0.754 0.000 2.319 33 L HA 0.508 4.846 4.340 -0.003 0.000 0.281 33 L C -1.204 175.186 176.870 -0.801 0.000 1.005 33 L CA -0.347 53.953 54.840 -0.901 0.000 0.828 33 L CB 0.522 41.890 42.059 -1.151 0.000 1.227 33 L HN 0.474 nan 8.230 nan 0.000 0.415 34 H N 3.143 121.986 119.070 -0.378 0.000 2.731 34 H HA 0.449 5.004 4.556 -0.003 0.000 0.368 34 H C -1.489 173.505 175.328 -0.558 0.000 1.168 34 H CA -0.493 55.344 56.048 -0.351 0.000 1.181 34 H CB 1.368 30.934 29.762 -0.327 0.000 1.743 34 H HN 0.583 nan 8.280 nan 0.000 0.547 35 W N 0.792 121.983 121.300 -0.182 0.000 2.736 35 W HA 0.486 5.144 4.660 -0.003 0.000 0.335 35 W C -1.077 175.240 176.519 -0.337 0.000 1.059 35 W CA -0.500 56.787 57.345 -0.096 0.000 1.226 35 W CB 1.147 30.642 29.460 0.058 0.000 1.416 35 W HN 0.376 nan 8.180 nan 0.000 0.505 36 Y N 2.149 122.700 120.300 0.418 0.000 2.545 36 Y HA 0.633 5.181 4.550 -0.002 0.000 0.348 36 Y C -0.537 175.474 175.900 0.184 0.000 1.002 36 Y CA -1.347 56.897 58.100 0.241 0.000 1.039 36 Y CB 1.834 40.413 38.460 0.199 0.000 1.271 36 Y HN 0.177 nan 8.280 nan 0.000 0.467 37 L N 2.915 124.224 121.223 0.143 0.000 2.341 37 L HA 0.547 4.885 4.340 -0.003 0.000 0.278 37 L C -1.164 175.705 176.870 -0.003 0.000 1.005 37 L CA -0.602 54.136 54.840 -0.170 0.000 0.818 37 L CB 1.888 43.727 42.059 -0.366 0.000 1.259 37 L HN 0.775 nan 8.230 nan 0.000 0.418 38 Q N 4.173 123.990 119.800 0.030 0.000 2.310 38 Q HA 0.386 4.724 4.340 -0.003 0.000 0.270 38 Q C -1.458 174.563 176.000 0.035 0.000 1.025 38 Q CA -0.812 55.033 55.803 0.071 0.000 0.772 38 Q CB 2.139 30.981 28.738 0.174 0.000 1.253 38 Q HN 0.545 nan 8.270 nan 0.000 0.450 39 K N 3.565 123.978 120.400 0.021 0.000 2.087 39 K HA 0.461 4.779 4.320 -0.003 0.000 0.255 39 K C -2.523 174.098 176.600 0.035 0.000 0.988 39 K CA -1.858 54.444 56.287 0.026 0.000 0.915 39 K CB 0.786 33.299 32.500 0.022 0.000 1.043 39 K HN 0.427 nan 8.250 nan 0.000 0.457 40 P HA 0.030 nan 4.420 nan 0.000 0.263 40 P C 0.415 177.730 177.300 0.026 0.000 1.195 40 P CA 0.675 63.797 63.100 0.038 0.000 0.762 40 P CB 0.564 32.289 31.700 0.041 0.000 0.799 41 G N 1.948 110.760 108.800 0.020 0.000 2.199 41 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.254 41 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.254 41 G C 0.091 174.992 174.900 0.003 0.000 0.982 41 G CA -0.191 44.915 45.100 0.010 0.000 0.632 41 G HN 0.571 nan 8.290 nan 0.000 0.529 42 Q N 0.227 120.029 119.800 0.004 0.000 2.297 42 Q HA 0.648 4.986 4.340 -0.003 0.000 0.269 42 Q C 0.429 176.418 176.000 -0.018 0.000 1.051 42 Q CA -0.131 55.670 55.803 -0.003 0.000 0.869 42 Q CB 1.768 30.510 28.738 0.006 0.000 1.346 42 Q HN 0.537 nan 8.270 nan 0.000 0.457 43 S N 0.167 115.848 115.700 -0.031 0.000 2.652 43 S HA 0.507 4.975 4.470 -0.003 0.000 0.270 43 S C -2.504 172.065 174.600 -0.052 0.000 1.243 43 S CA -1.349 56.812 58.200 -0.066 0.000 0.999 43 S CB 0.600 63.755 63.200 -0.076 0.000 0.973 43 S HN 0.263 nan 8.310 nan 0.000 0.544 44 P HA 0.217 nan 4.420 nan 0.000 0.266 44 P C -0.782 176.535 177.300 0.027 0.000 1.195 44 P CA -0.059 63.011 63.100 -0.050 0.000 0.768 44 P CB 0.301 31.848 31.700 -0.255 0.000 0.838 45 K N 2.164 122.634 120.400 0.116 0.000 2.324 45 K HA 0.391 4.709 4.320 -0.003 0.000 0.253 45 K C -0.744 175.962 176.600 0.175 0.000 0.932 45 K CA -1.180 55.177 56.287 0.117 0.000 0.799 45 K CB 1.802 34.346 32.500 0.073 0.000 1.154 45 K HN 0.271 nan 8.250 nan 0.000 0.425 46 L N 3.749 125.005 121.223 0.055 0.000 2.410 46 L HA 0.001 4.339 4.340 -0.003 0.000 0.273 46 L C 0.188 177.015 176.870 -0.070 0.000 1.144 46 L CA 0.301 55.029 54.840 -0.187 0.000 0.863 46 L CB 0.278 41.943 42.059 -0.657 0.000 1.140 46 L HN 0.662 nan 8.230 nan 0.000 0.463 47 L N 5.645 126.829 121.223 -0.065 0.000 2.488 47 L HA 0.377 4.715 4.340 -0.003 0.000 0.186 47 L C 0.112 177.038 176.870 0.093 0.000 1.124 47 L CA 0.840 55.674 54.840 -0.010 0.000 0.838 47 L CB 0.035 42.041 42.059 -0.089 0.000 1.107 47 L HN 0.431 nan 8.230 nan 0.000 0.494 48 I N 0.006 120.643 120.570 0.112 0.000 2.465 48 I HA 0.265 4.433 4.170 -0.003 0.000 0.291 48 I C -0.874 175.353 176.117 0.184 0.000 1.014 48 I CA -0.795 60.595 61.300 0.150 0.000 1.093 48 I CB 1.210 39.348 38.000 0.231 0.000 1.267 48 I HN 0.160 nan 8.210 nan 0.000 0.431 49 Y N 1.988 122.361 120.300 0.121 0.000 2.524 49 Y HA 0.577 5.125 4.550 -0.003 0.000 0.344 49 Y C 0.818 176.845 175.900 0.212 0.000 1.012 49 Y CA -1.332 56.870 58.100 0.170 0.000 1.068 49 Y CB 0.949 39.397 38.460 -0.019 0.000 1.249 49 Y HN 0.733 nan 8.280 nan 0.000 0.468 50 T N -0.325 114.494 114.554 0.440 0.000 3.433 50 T HA -0.253 4.095 4.350 -0.003 0.000 0.412 50 T C 0.514 175.191 174.700 -0.038 0.000 0.768 50 T CA 0.677 62.839 62.100 0.103 0.000 2.077 50 T CB -2.514 66.439 68.868 0.140 0.000 1.700 50 T HN 1.992 nan 8.240 nan 0.000 0.666 51 V N -0.856 119.034 119.914 -0.039 0.000 0.481 51 V HA -0.369 3.749 4.120 -0.003 0.000 0.092 51 V C 2.005 178.161 176.094 0.104 0.000 2.400 51 V CA 3.111 65.436 62.300 0.043 0.000 3.646 51 V CB -2.278 29.599 31.823 0.090 0.000 0.927 51 V HN 1.928 nan 8.190 nan 0.000 0.973 52 S N -1.407 114.296 115.700 0.005 0.000 2.893 52 S HA 0.320 4.788 4.470 -0.003 0.000 0.258 52 S C -0.123 174.411 174.600 -0.111 0.000 1.034 52 S CA 0.235 58.426 58.200 -0.015 0.000 1.167 52 S CB 0.052 63.252 63.200 0.001 0.000 1.137 52 S HN 0.732 nan 8.310 nan 0.000 0.650 53 N N 2.399 120.925 118.700 -0.290 0.000 2.430 53 N HA 0.323 5.061 4.740 -0.003 0.000 0.265 53 N C -0.432 174.828 175.510 -0.416 0.000 1.100 53 N CA -0.336 52.400 53.050 -0.524 0.000 0.961 53 N CB 0.577 38.355 38.487 -1.180 0.000 1.075 53 N HN 0.229 nan 8.380 nan 0.000 0.478 54 R N 1.893 122.313 120.500 -0.134 0.000 2.401 54 R HA 0.133 4.471 4.340 -0.003 0.000 0.299 54 R C -0.292 176.133 176.300 0.207 0.000 1.064 54 R CA -0.334 55.791 56.100 0.043 0.000 1.000 54 R CB 0.282 30.622 30.300 0.067 0.000 0.973 54 R HN 0.435 nan 8.270 nan 0.000 0.438 55 F N 2.037 122.090 119.950 0.171 0.000 2.444 55 F HA 0.042 4.567 4.527 -0.003 0.000 0.331 55 F C 0.356 176.236 175.800 0.132 0.000 1.167 55 F CA -0.409 57.744 58.000 0.255 0.000 1.262 55 F CB 0.721 39.821 39.000 0.166 0.000 1.196 55 F HN 0.551 nan 8.300 nan 0.000 0.583 56 S N 2.191 117.433 115.700 -0.764 0.000 2.593 56 S HA 0.346 4.814 4.470 -0.003 0.000 0.300 56 S C 1.068 175.494 174.600 -0.290 0.000 1.267 56 S CA -0.017 57.862 58.200 -0.535 0.000 1.065 56 S CB 0.047 62.850 63.200 -0.660 0.000 0.807 56 S HN 1.755 nan 8.310 nan 0.000 0.499 57 G N 1.247 109.978 108.800 -0.116 0.000 2.267 57 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.257 57 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.257 57 G C 0.135 175.054 174.900 0.031 0.000 0.998 57 G CA -0.051 45.031 45.100 -0.031 0.000 0.620 57 G HN 1.147 nan 8.290 nan 0.000 0.529 58 V N 3.905 123.851 119.914 0.054 0.000 2.529 58 V HA 0.353 4.471 4.120 -0.003 0.000 0.292 58 V C -0.881 175.298 176.094 0.143 0.000 1.028 58 V CA -0.810 61.543 62.300 0.088 0.000 1.074 58 V CB 0.826 32.693 31.823 0.074 0.000 0.958 58 V HN 0.286 nan 8.190 nan 0.000 0.481 59 P HA 0.073 nan 4.420 nan 0.000 0.269 59 P C 0.187 177.617 177.300 0.216 0.000 1.217 59 P CA -0.189 63.034 63.100 0.206 0.000 0.783 59 P CB 0.492 32.333 31.700 0.235 0.000 0.898 60 D N 1.029 121.497 120.400 0.114 0.000 2.363 60 D HA -0.090 4.548 4.640 -0.003 0.000 0.226 60 D C 1.203 177.523 176.300 0.033 0.000 1.020 60 D CA 0.607 54.653 54.000 0.076 0.000 0.892 60 D CB -0.362 40.462 40.800 0.040 0.000 0.900 60 D HN 0.280 nan 8.370 nan 0.000 0.531 61 R N -0.686 119.812 120.500 -0.003 0.000 2.152 61 R HA 0.027 4.365 4.340 -0.003 0.000 0.232 61 R C 0.129 176.260 176.300 -0.282 0.000 1.117 61 R CA 0.460 56.461 56.100 -0.165 0.000 0.981 61 R CB -0.256 29.879 30.300 -0.275 0.000 0.870 61 R HN 0.175 nan 8.270 nan 0.000 0.451 62 F N 0.862 120.802 119.950 -0.016 0.000 2.410 62 F HA 0.145 4.671 4.527 -0.003 0.000 0.348 62 F C 0.704 176.471 175.800 -0.056 0.000 1.106 62 F CA -0.288 57.689 58.000 -0.038 0.000 1.163 62 F CB 1.322 40.328 39.000 0.009 0.000 1.129 62 F HN -0.099 nan 8.300 nan 0.000 0.516 63 S N 1.488 117.218 115.700 0.049 0.000 2.588 63 S HA 0.945 5.413 4.470 -0.003 0.000 0.275 63 S C -0.652 173.916 174.600 -0.054 0.000 1.130 63 S CA -0.771 57.432 58.200 0.005 0.000 0.855 63 S CB 1.850 65.035 63.200 -0.024 0.000 1.116 63 S HN 0.915 nan 8.310 nan 0.000 0.472 64 G N 0.167 108.955 108.800 -0.021 0.000 2.574 64 G HA2 0.809 4.767 3.960 -0.003 0.000 0.299 64 G HA3 0.809 4.767 3.960 -0.003 0.000 0.299 64 G C -0.785 174.155 174.900 0.068 0.000 1.298 64 G CA -0.405 44.693 45.100 -0.003 0.000 0.952 64 G HN 1.746 nan 8.290 nan 0.000 0.477 65 S N -1.371 114.414 115.700 0.140 0.000 2.655 65 S HA 0.946 5.414 4.470 -0.003 0.000 0.266 65 S C -0.140 174.611 174.600 0.252 0.000 1.149 65 S CA 0.078 58.370 58.200 0.153 0.000 0.818 65 S CB 1.442 64.677 63.200 0.059 0.000 1.130 65 S HN 2.649 nan 8.310 nan 0.000 0.476 66 G N -0.350 108.532 108.800 0.137 0.000 2.361 66 G HA2 0.471 4.429 3.960 -0.003 0.000 0.331 66 G HA3 0.471 4.429 3.960 -0.003 0.000 0.331 66 G C -0.892 173.867 174.900 -0.234 0.000 1.324 66 G CA 0.028 45.077 45.100 -0.085 0.000 0.984 66 G HN 1.739 nan 8.290 nan 0.000 0.586 67 S N -1.619 113.693 115.700 -0.647 0.000 2.552 67 S HA 0.763 5.231 4.470 -0.003 0.000 0.272 67 S C 0.972 175.277 174.600 -0.491 0.000 1.150 67 S CA 1.351 59.316 58.200 -0.392 0.000 0.849 67 S CB 0.989 64.096 63.200 -0.154 0.000 1.113 67 S HN 2.913 nan 8.310 nan 0.000 0.458 68 G N 2.421 111.123 108.800 -0.162 0.000 3.729 68 G HA2 -0.351 3.608 3.960 -0.003 0.000 0.327 68 G HA3 -0.351 3.608 3.960 -0.003 0.000 0.327 68 G C 0.925 175.830 174.900 0.008 0.000 1.293 68 G CA 1.669 46.733 45.100 -0.060 0.000 1.011 68 G HN 1.973 nan 8.290 nan 0.000 0.673 69 T N -2.374 112.101 114.554 -0.131 0.000 3.058 69 T HA 0.444 4.792 4.350 -0.003 0.000 0.278 69 T C -0.085 174.532 174.700 -0.138 0.000 0.974 69 T CA 0.994 63.097 62.100 0.005 0.000 0.893 69 T CB 0.667 69.546 68.868 0.017 0.000 1.138 69 T HN 0.463 nan 8.240 nan 0.000 0.529 70 D N 0.746 120.806 120.400 -0.566 0.000 2.620 70 D HA 0.511 5.149 4.640 -0.003 0.000 0.252 70 D C -1.507 174.461 176.300 -0.554 0.000 1.207 70 D CA -0.224 53.569 54.000 -0.345 0.000 0.884 70 D CB 1.620 42.304 40.800 -0.193 0.000 1.262 70 D HN 0.227 nan 8.370 nan 0.000 0.552 71 F N 0.197 120.217 119.950 0.117 0.000 2.599 71 F HA 0.464 4.989 4.527 -0.003 0.000 0.311 71 F C 0.490 176.482 175.800 0.320 0.000 1.076 71 F CA -0.754 57.369 58.000 0.205 0.000 0.937 71 F CB 2.462 41.596 39.000 0.224 0.000 1.282 71 F HN -0.029 nan 8.300 nan 0.000 0.460 72 T N 1.884 116.699 114.554 0.436 0.000 2.916 72 T HA 0.647 4.996 4.350 -0.003 0.000 0.305 72 T C -2.125 172.478 174.700 -0.161 0.000 1.119 72 T CA -0.557 61.645 62.100 0.170 0.000 1.008 72 T CB 1.353 70.247 68.868 0.044 0.000 1.129 72 T HN 0.612 nan 8.240 nan 0.000 0.480 73 L N 3.634 124.444 121.223 -0.689 0.000 2.307 73 L HA 0.768 5.106 4.340 -0.003 0.000 0.284 73 L C -0.588 175.998 176.870 -0.474 0.000 1.023 73 L CA -0.086 54.205 54.840 -0.915 0.000 0.810 73 L CB 1.029 42.093 42.059 -1.658 0.000 1.231 73 L HN 0.704 nan 8.230 nan 0.000 0.423 74 K N 5.307 125.522 120.400 -0.308 0.000 2.259 74 K HA 0.651 4.970 4.320 -0.003 0.000 0.249 74 K C -1.303 175.143 176.600 -0.257 0.000 0.942 74 K CA -0.505 55.638 56.287 -0.239 0.000 0.816 74 K CB 2.020 34.421 32.500 -0.164 0.000 1.155 74 K HN 0.561 nan 8.250 nan 0.000 0.428 75 I N 2.450 122.839 120.570 -0.302 0.000 2.382 75 I HA 0.058 4.226 4.170 -0.003 0.000 0.285 75 I C 1.284 177.228 176.117 -0.287 0.000 1.007 75 I CA -0.396 60.650 61.300 -0.424 0.000 1.142 75 I CB 1.748 39.456 38.000 -0.487 0.000 1.289 75 I HN 0.758 nan 8.210 nan 0.000 0.453 76 S N 5.602 121.149 115.700 -0.253 0.000 2.370 76 S HA -0.163 4.305 4.470 -0.003 0.000 0.226 76 S C 1.028 175.539 174.600 -0.148 0.000 1.033 76 S CA 0.823 58.924 58.200 -0.165 0.000 1.011 76 S CB 0.007 63.128 63.200 -0.131 0.000 0.852 76 S HN 0.787 nan 8.310 nan 0.000 0.457 77 R N 0.365 120.760 120.500 -0.175 0.000 2.549 77 R HA 0.473 4.811 4.340 -0.003 0.000 0.291 77 R C -1.940 174.275 176.300 -0.143 0.000 1.164 77 R CA -0.569 55.453 56.100 -0.128 0.000 0.973 77 R CB 1.568 31.813 30.300 -0.092 0.000 1.210 77 R HN 0.130 nan 8.270 nan 0.000 0.422 78 V N 4.175 124.020 119.914 -0.115 0.000 2.572 78 V HA 0.150 4.269 4.120 -0.003 0.000 0.291 78 V C 0.392 176.466 176.094 -0.034 0.000 1.039 78 V CA 0.264 62.514 62.300 -0.083 0.000 1.055 78 V CB 1.037 32.831 31.823 -0.050 0.000 0.969 78 V HN 0.774 nan 8.190 nan 0.000 0.482 79 E N 2.601 122.798 120.200 -0.004 0.000 2.249 79 E HA 0.601 4.949 4.350 -0.003 0.000 0.263 79 E C 0.923 177.557 176.600 0.057 0.000 0.950 79 E CA -0.393 56.022 56.400 0.026 0.000 0.827 79 E CB 1.827 31.550 29.700 0.038 0.000 1.220 79 E HN 0.605 nan 8.360 nan 0.000 0.411 80 A N 1.510 124.361 122.820 0.050 0.000 1.940 80 A HA -0.244 4.074 4.320 -0.003 0.000 0.219 80 A C 1.852 179.485 177.584 0.081 0.000 1.176 80 A CA 2.028 54.100 52.037 0.058 0.000 0.631 80 A CB -0.754 18.269 19.000 0.039 0.000 0.814 80 A HN 0.781 nan 8.150 nan 0.000 0.446 81 E N -0.293 119.961 120.200 0.089 0.000 2.409 81 E HA -0.172 4.176 4.350 -0.003 0.000 0.198 81 E C 0.289 176.985 176.600 0.160 0.000 1.024 81 E CA 1.104 57.568 56.400 0.107 0.000 0.861 81 E CB -0.275 29.486 29.700 0.101 0.000 0.788 81 E HN 0.490 nan 8.360 nan 0.000 0.521 82 D N 0.914 121.441 120.400 0.211 0.000 2.347 82 D HA 0.067 4.706 4.640 -0.003 0.000 0.213 82 D C 0.467 176.964 176.300 0.328 0.000 0.985 82 D CA 0.308 54.519 54.000 0.351 0.000 0.879 82 D CB 0.079 41.093 40.800 0.357 0.000 0.919 82 D HN 0.252 nan 8.370 nan 0.000 0.526 83 L N 0.441 121.788 121.223 0.206 0.000 2.416 83 L HA 0.467 4.805 4.340 -0.003 0.000 0.272 83 L C 1.217 178.166 176.870 0.132 0.000 1.161 83 L CA 0.074 55.026 54.840 0.187 0.000 0.845 83 L CB 0.991 43.127 42.059 0.129 0.000 1.119 83 L HN 0.069 nan 8.230 nan 0.000 0.464 84 G N 1.849 110.734 108.800 0.140 0.000 2.368 84 G HA2 0.278 4.236 3.960 -0.003 0.000 0.269 84 G HA3 0.278 4.236 3.960 -0.003 0.000 0.269 84 G C -1.346 173.590 174.900 0.061 0.000 1.291 84 G CA -0.227 44.907 45.100 0.056 0.000 0.903 84 G HN 0.580 nan 8.290 nan 0.000 0.483 85 V N -1.830 118.073 119.914 -0.018 0.000 2.398 85 V HA 0.799 4.917 4.120 -0.003 0.000 0.286 85 V C -0.926 175.074 176.094 -0.156 0.000 1.026 85 V CA -1.238 61.029 62.300 -0.056 0.000 0.868 85 V CB 0.870 32.615 31.823 -0.130 0.000 0.982 85 V HN 0.687 nan 8.190 nan 0.000 0.443 86 Y N 4.374 124.657 120.300 -0.028 0.000 2.320 86 Y HA 0.728 5.277 4.550 -0.003 0.000 0.334 86 Y C -0.258 175.654 175.900 0.019 0.000 1.055 86 Y CA -0.734 57.454 58.100 0.146 0.000 1.143 86 Y CB 1.522 40.125 38.460 0.239 0.000 1.193 86 Y HN 0.645 nan 8.280 nan 0.000 0.477 87 F N 2.137 122.357 119.950 0.450 0.000 2.520 87 F HA 0.549 5.074 4.527 -0.003 0.000 0.322 87 F C -0.056 175.933 175.800 0.315 0.000 1.103 87 F CA -1.173 57.042 58.000 0.359 0.000 0.926 87 F CB 1.181 40.363 39.000 0.303 0.000 1.154 87 F HN 0.552 nan 8.300 nan 0.000 0.453 88 c N 0.907 119.587 118.600 0.132 0.000 2.351 88 c HA 0.949 5.517 4.570 -0.003 0.000 0.359 88 c C 0.012 174.072 174.090 -0.049 0.000 1.193 88 c CA -0.742 55.342 56.329 -0.408 0.000 2.270 88 c CB 0.673 42.568 42.510 -1.025 0.000 2.369 88 c HN 0.936 nan 8.230 nan 0.000 0.553 89 S N 0.988 116.582 115.700 -0.176 0.000 2.607 89 S HA 0.777 5.245 4.470 -0.003 0.000 0.273 89 S C -1.478 172.899 174.600 -0.371 0.000 1.148 89 S CA -0.561 57.491 58.200 -0.247 0.000 0.833 89 S CB 1.710 64.726 63.200 -0.306 0.000 1.130 89 S HN 1.233 nan 8.310 nan 0.000 0.470 90 Q N 0.091 119.655 119.800 -0.392 0.000 2.356 90 Q HA 0.797 5.135 4.340 -0.003 0.000 0.270 90 Q C -0.742 175.090 176.000 -0.281 0.000 1.058 90 Q CA -0.650 54.934 55.803 -0.365 0.000 0.802 90 Q CB 1.853 30.415 28.738 -0.294 0.000 1.303 90 Q HN 0.451 nan 8.270 nan 0.000 0.444 91 S N 1.303 116.886 115.700 -0.195 0.000 2.663 91 S HA 0.107 4.575 4.470 -0.003 0.000 0.243 91 S C 0.518 175.027 174.600 -0.152 0.000 1.009 91 S CA -0.038 58.095 58.200 -0.111 0.000 0.988 91 S CB 0.326 63.538 63.200 0.021 0.000 0.896 91 S HN 0.776 nan 8.310 nan 0.000 0.502 92 T N 1.429 115.885 114.554 -0.163 0.000 2.857 92 T HA 0.063 4.412 4.350 -0.003 0.000 0.266 92 T C 0.513 174.921 174.700 -0.486 0.000 1.048 92 T CA 1.383 63.330 62.100 -0.254 0.000 1.139 92 T CB 0.005 68.727 68.868 -0.242 0.000 0.874 92 T HN 0.512 nan 8.240 nan 0.000 0.455 93 H N -0.842 118.168 119.070 -0.100 0.000 2.915 93 H HA 0.501 5.055 4.556 -0.003 0.000 0.298 93 H C -0.256 175.006 175.328 -0.111 0.000 1.516 93 H CA -1.489 54.499 56.048 -0.100 0.000 1.480 93 H CB 0.286 29.953 29.762 -0.158 0.000 1.847 93 H HN 0.205 nan 8.280 nan 0.000 0.806 94 F N 0.373 120.378 119.950 0.090 0.000 2.629 94 F HA 0.223 4.749 4.527 -0.003 0.000 0.377 94 F C -2.562 173.226 175.800 -0.019 0.000 1.101 94 F CA -2.305 55.703 58.000 0.015 0.000 1.301 94 F CB -0.582 38.429 39.000 0.018 0.000 1.062 94 F HN 0.175 nan 8.300 nan 0.000 0.583 98 F N 0.305 120.242 119.950 -0.021 0.000 2.563 98 F HA 0.759 5.285 4.527 -0.002 0.000 0.316 98 F C 1.107 176.944 175.800 0.063 0.000 1.076 98 F CA -0.483 57.523 58.000 0.011 0.000 0.921 98 F CB 2.122 41.104 39.000 -0.030 0.000 1.209 98 F HN 1.100 nan 8.300 nan 0.000 0.462 99 G N 0.153 109.124 108.800 0.284 0.000 2.634 99 G HA2 0.386 4.344 3.960 -0.003 0.000 0.255 99 G HA3 0.386 4.344 3.960 -0.003 0.000 0.255 99 G C 0.931 176.031 174.900 0.334 0.000 1.205 99 G CA -0.206 45.026 45.100 0.221 0.000 0.884 99 G HN 0.957 nan 8.290 nan 0.000 0.549 100 G N -1.309 107.615 108.800 0.207 0.000 2.744 100 G HA2 0.475 4.433 3.960 -0.003 0.000 0.211 100 G HA3 0.475 4.433 3.960 -0.003 0.000 0.211 100 G C 0.946 175.886 174.900 0.068 0.000 1.143 100 G CA 0.903 46.117 45.100 0.190 0.000 0.788 100 G HN 1.965 nan 8.290 nan 0.000 0.534 101 G N -1.618 107.114 108.800 -0.113 0.000 2.907 101 G HA2 0.116 4.075 3.960 -0.003 0.000 0.686 101 G HA3 0.116 4.075 3.960 -0.003 0.000 0.686 101 G C -0.579 174.187 174.900 -0.222 0.000 1.115 101 G CA -0.388 44.375 45.100 -0.563 0.000 0.760 101 G HN 0.498 nan 8.290 nan 0.000 0.620 102 T N 2.218 116.698 114.554 -0.125 0.000 2.791 102 T HA 0.491 4.839 4.350 -0.003 0.000 0.288 102 T C 0.412 175.144 174.700 0.054 0.000 0.999 102 T CA -0.494 61.614 62.100 0.013 0.000 0.952 102 T CB 1.327 70.254 68.868 0.099 0.000 0.938 102 T HN 0.724 nan 8.240 nan 0.000 0.444 103 K N 3.850 124.269 120.400 0.032 0.000 2.316 103 K HA 0.368 4.686 4.320 -0.003 0.000 0.289 103 K C -0.463 176.217 176.600 0.133 0.000 1.070 103 K CA -0.708 55.629 56.287 0.083 0.000 0.928 103 K CB 0.327 32.859 32.500 0.055 0.000 1.039 103 K HN 0.343 nan 8.250 nan 0.000 0.480 104 L N 5.607 126.959 121.223 0.215 0.000 2.278 104 L HA 0.212 4.550 4.340 -0.003 0.000 0.287 104 L C -0.433 176.540 176.870 0.172 0.000 1.072 104 L CA 0.613 55.568 54.840 0.191 0.000 0.819 104 L CB 0.387 42.623 42.059 0.295 0.000 1.176 104 L HN 0.816 nan 8.230 nan 0.000 0.435 105 E N 4.579 124.870 120.200 0.152 0.000 2.410 105 E HA 0.462 4.810 4.350 -0.003 0.000 0.269 105 E C -1.041 175.645 176.600 0.144 0.000 0.937 105 E CA -1.029 55.470 56.400 0.164 0.000 0.793 105 E CB 1.350 31.186 29.700 0.226 0.000 1.314 105 E HN 0.466 nan 8.360 nan 0.000 0.447 106 I N 1.502 122.140 120.570 0.113 0.000 2.533 106 I HA 0.153 4.322 4.170 -0.003 0.000 0.284 106 I C 0.750 176.899 176.117 0.053 0.000 1.109 106 I CA -0.265 61.070 61.300 0.058 0.000 1.412 106 I CB 0.179 38.183 38.000 0.007 0.000 1.396 106 I HN 0.332 nan 8.210 nan 0.000 0.543 107 K N 6.509 126.927 120.400 0.031 0.000 2.326 107 K HA 0.333 4.651 4.320 -0.003 0.000 0.275 107 K C -0.184 176.285 176.600 -0.219 0.000 1.018 107 K CA -0.276 56.004 56.287 -0.011 0.000 0.962 107 K CB 0.737 33.259 32.500 0.038 0.000 0.953 107 K HN 0.610 nan 8.250 nan 0.000 0.475 108 R N 0.747 120.933 120.500 -0.524 0.000 2.888 108 R HA 0.473 4.811 4.340 -0.003 0.000 0.264 108 R C -1.234 174.860 176.300 -0.344 0.000 1.045 108 R CA -0.793 54.961 56.100 -0.578 0.000 0.962 108 R CB 1.899 31.443 30.300 -1.259 0.000 1.210 108 R HN 0.720 nan 8.270 nan 0.000 0.479 109 A N 1.163 123.880 122.820 -0.173 0.000 2.340 109 A HA 0.226 4.544 4.320 -0.003 0.000 0.268 109 A C -0.671 176.976 177.584 0.105 0.000 1.100 109 A CA -0.381 51.649 52.037 -0.011 0.000 0.803 109 A CB 0.244 19.245 19.000 0.002 0.000 1.043 109 A HN 0.599 nan 8.150 nan 0.000 0.488 110 D N 0.638 121.160 120.400 0.203 0.000 2.488 110 D HA 0.397 5.035 4.640 -0.003 0.000 0.238 110 D C 0.097 176.564 176.300 0.277 0.000 1.138 110 D CA 1.504 55.689 54.000 0.308 0.000 0.873 110 D CB 0.782 41.710 40.800 0.213 0.000 1.183 110 D HN 0.732 nan 8.370 nan 0.000 0.458 111 A N 1.273 124.321 122.820 0.381 0.000 2.408 111 A HA 0.671 4.989 4.320 -0.003 0.000 0.295 111 A C -0.332 177.435 177.584 0.305 0.000 1.040 111 A CA -0.692 51.516 52.037 0.284 0.000 0.707 111 A CB 1.433 20.568 19.000 0.225 0.000 1.235 111 A HN 0.550 nan 8.150 nan 0.000 0.418 112 A N 3.814 126.762 122.820 0.213 0.000 2.386 112 A HA 0.727 5.046 4.320 -0.003 0.000 0.248 112 A C -2.245 175.379 177.584 0.066 0.000 1.082 112 A CA -1.221 50.897 52.037 0.136 0.000 0.789 112 A CB -0.302 18.774 19.000 0.127 0.000 1.025 112 A HN 0.600 nan 8.150 nan 0.000 0.490 113 P HA 0.231 nan 4.420 nan 0.000 0.277 113 P C -0.557 176.775 177.300 0.052 0.000 1.240 113 P CA -0.037 63.096 63.100 0.055 0.000 0.798 113 P CB 0.720 32.342 31.700 -0.129 0.000 0.979 114 T N 1.631 116.240 114.554 0.092 0.000 2.733 114 T HA 0.290 4.638 4.350 -0.003 0.000 0.294 114 T C 0.138 174.884 174.700 0.076 0.000 0.956 114 T CA -0.289 61.853 62.100 0.070 0.000 0.987 114 T CB 0.236 69.151 68.868 0.079 0.000 0.920 114 T HN 0.079 nan 8.240 nan 0.000 0.470 115 V N 3.868 123.802 119.914 0.033 0.000 2.394 115 V HA 0.553 4.671 4.120 -0.003 0.000 0.282 115 V C 0.079 176.177 176.094 0.008 0.000 1.031 115 V CA -0.622 61.687 62.300 0.014 0.000 0.881 115 V CB 1.508 33.298 31.823 -0.055 0.000 0.982 115 V HN 0.949 nan 8.190 nan 0.000 0.451 116 S N 5.309 121.029 115.700 0.035 0.000 2.557 116 S HA 0.671 5.140 4.470 -0.003 0.000 0.291 116 S C -0.640 173.793 174.600 -0.279 0.000 1.116 116 S CA -0.415 57.724 58.200 -0.102 0.000 0.992 116 S CB 1.946 65.168 63.200 0.036 0.000 1.028 116 S HN 0.665 nan 8.310 nan 0.000 0.484 117 I N 2.896 123.189 120.570 -0.461 0.000 2.493 117 I HA 0.637 4.805 4.170 -0.003 0.000 0.298 117 I C -1.845 173.874 176.117 -0.664 0.000 0.998 117 I CA -1.091 60.025 61.300 -0.305 0.000 1.137 117 I CB 0.880 38.895 38.000 0.026 0.000 1.310 117 I HN 0.566 nan 8.210 nan 0.000 0.445 118 F N 7.098 127.040 119.950 -0.012 0.000 2.539 118 F HA 0.513 5.039 4.527 -0.002 0.000 0.328 118 F C -2.310 173.308 175.800 -0.303 0.000 1.148 118 F CA -2.299 55.599 58.000 -0.170 0.000 0.940 118 F CB 1.150 40.052 39.000 -0.163 0.000 1.194 118 F HN 0.252 nan 8.300 nan 0.000 0.438 119 P HA 0.174 nan 4.420 nan 0.000 0.271 119 P C -2.532 174.555 177.300 -0.355 0.000 1.233 119 P CA -1.049 61.604 63.100 -0.745 0.000 0.789 119 P CB 0.058 31.169 31.700 -0.980 0.000 0.951 120 P HA -0.007 nan 4.420 nan 0.000 0.266 120 P C -0.112 177.047 177.300 -0.235 0.000 1.193 120 P CA 0.342 63.223 63.100 -0.365 0.000 0.770 120 P CB 0.121 31.466 31.700 -0.592 0.000 0.836 121 S N 0.600 116.201 115.700 -0.165 0.000 2.617 121 S HA 0.153 4.621 4.470 -0.003 0.000 0.269 121 S C 1.389 175.935 174.600 -0.091 0.000 1.292 121 S CA -0.335 57.800 58.200 -0.108 0.000 1.010 121 S CB 0.712 63.862 63.200 -0.083 0.000 0.944 121 S HN 0.312 nan 8.310 nan 0.000 0.536 122 S N 1.212 116.878 115.700 -0.058 0.000 2.374 122 S HA -0.163 4.305 4.470 -0.003 0.000 0.227 122 S C 1.785 176.363 174.600 -0.037 0.000 1.037 122 S CA 1.922 60.100 58.200 -0.036 0.000 1.024 122 S CB -0.674 62.513 63.200 -0.022 0.000 0.861 122 S HN 0.842 nan 8.310 nan 0.000 0.456 123 E N 0.982 121.157 120.200 -0.040 0.000 2.038 123 E HA -0.207 4.141 4.350 -0.003 0.000 0.195 123 E C 2.214 178.788 176.600 -0.044 0.000 1.000 123 E CA 1.348 57.725 56.400 -0.037 0.000 0.803 123 E CB -0.239 29.439 29.700 -0.037 0.000 0.750 123 E HN 0.512 nan 8.360 nan 0.000 0.448 124 Q N 0.099 119.861 119.800 -0.063 0.000 2.124 124 Q HA -0.145 4.193 4.340 -0.003 0.000 0.202 124 Q C 2.126 178.086 176.000 -0.067 0.000 0.977 124 Q CA 1.046 56.806 55.803 -0.071 0.000 0.850 124 Q CB -0.032 28.644 28.738 -0.103 0.000 0.901 124 Q HN 0.294 nan 8.270 nan 0.000 0.429 125 L N -0.331 120.850 121.223 -0.070 0.000 2.093 125 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 125 L C 2.431 179.291 176.870 -0.017 0.000 1.085 125 L CA 1.308 56.121 54.840 -0.044 0.000 0.755 125 L CB -0.546 41.495 42.059 -0.029 0.000 0.904 125 L HN 0.228 nan 8.230 nan 0.000 0.435 126 T N -0.728 113.816 114.554 -0.018 0.000 2.737 126 T HA -0.207 4.141 4.350 -0.003 0.000 0.269 126 T C 2.065 176.759 174.700 -0.011 0.000 1.040 126 T CA 1.788 63.882 62.100 -0.010 0.000 1.142 126 T CB -0.240 68.621 68.868 -0.012 0.000 0.861 126 T HN 0.535 nan 8.240 nan 0.000 0.456 127 S N 0.235 115.924 115.700 -0.019 0.000 2.481 127 S HA 0.222 4.691 4.470 -0.003 0.000 0.231 127 S C 1.800 176.391 174.600 -0.015 0.000 0.996 127 S CA 1.069 59.258 58.200 -0.018 0.000 0.942 127 S CB -0.321 62.864 63.200 -0.025 0.000 0.768 127 S HN 0.792 nan 8.310 nan 0.000 0.520 128 G N -0.612 108.180 108.800 -0.013 0.000 2.163 128 G HA2 0.022 3.981 3.960 -0.003 0.000 0.213 128 G HA3 0.022 3.981 3.960 -0.003 0.000 0.213 128 G C 0.274 175.167 174.900 -0.013 0.000 0.991 128 G CA -0.193 44.904 45.100 -0.006 0.000 0.653 128 G HN 1.161 nan 8.290 nan 0.000 0.518 129 G N -1.087 107.693 108.800 -0.033 0.000 2.600 129 G HA2 0.924 4.882 3.960 -0.003 0.000 0.303 129 G HA3 0.924 4.882 3.960 -0.003 0.000 0.303 129 G C -0.510 174.332 174.900 -0.096 0.000 1.253 129 G CA -0.155 44.914 45.100 -0.051 0.000 0.974 129 G HN 1.692 nan 8.290 nan 0.000 0.483 130 A N 0.327 123.070 122.820 -0.129 0.000 2.599 130 A HA 0.689 5.007 4.320 -0.003 0.000 0.281 130 A C -0.427 177.000 177.584 -0.262 0.000 1.137 130 A CA -0.410 51.468 52.037 -0.264 0.000 0.767 130 A CB 1.038 19.857 19.000 -0.302 0.000 1.266 130 A HN 0.728 nan 8.150 nan 0.000 0.420 131 S N 0.940 116.483 115.700 -0.262 0.000 2.451 131 S HA 0.625 5.093 4.470 -0.003 0.000 0.301 131 S C -0.133 174.313 174.600 -0.257 0.000 1.116 131 S CA -0.504 57.561 58.200 -0.226 0.000 1.093 131 S CB 1.485 64.589 63.200 -0.159 0.000 1.017 131 S HN 0.699 nan 8.310 nan 0.000 0.482 132 V N 3.696 123.450 119.914 -0.268 0.000 2.417 132 V HA 0.579 4.697 4.120 -0.003 0.000 0.291 132 V C -0.234 175.822 176.094 -0.063 0.000 1.024 132 V CA -0.670 61.527 62.300 -0.171 0.000 0.861 132 V CB 1.314 33.019 31.823 -0.198 0.000 0.985 132 V HN 0.641 nan 8.190 nan 0.000 0.436 133 V N 3.313 123.321 119.914 0.156 0.000 2.769 133 V HA 0.590 4.708 4.120 -0.003 0.000 0.312 133 V C -0.441 175.838 176.094 0.309 0.000 1.061 133 V CA -0.511 61.879 62.300 0.149 0.000 0.931 133 V CB 2.104 33.831 31.823 -0.160 0.000 1.010 133 V HN 1.031 nan 8.190 nan 0.000 0.433 134 c N 4.905 123.611 118.600 0.177 0.000 2.481 134 c HA 0.758 5.326 4.570 -0.003 0.000 0.324 134 c C -1.200 172.859 174.090 -0.052 0.000 1.170 134 c CA -0.616 55.734 56.329 0.035 0.000 1.361 134 c CB 0.212 42.653 42.510 -0.115 0.000 1.977 134 c HN 0.660 nan 8.230 nan 0.000 0.459 135 F N 5.488 125.569 119.950 0.218 0.000 2.443 135 F HA 0.704 5.229 4.527 -0.004 0.000 0.335 135 F C -0.049 175.798 175.800 0.078 0.000 1.104 135 F CA -1.038 57.049 58.000 0.146 0.000 1.013 135 F CB 1.436 40.552 39.000 0.193 0.000 1.136 135 F HN 0.291 nan 8.300 nan 0.000 0.470 136 L N 4.695 126.080 121.223 0.270 0.000 2.384 136 L HA 0.416 4.754 4.340 -0.003 0.000 0.261 136 L C -0.646 176.439 176.870 0.358 0.000 1.024 136 L CA -0.260 54.686 54.840 0.177 0.000 0.899 136 L CB 0.368 42.413 42.059 -0.022 0.000 1.243 136 L HN 0.429 nan 8.230 nan 0.000 0.449 137 N N 2.684 121.548 118.700 0.274 0.000 2.417 137 N HA 0.384 5.123 4.740 -0.003 0.000 0.300 137 N C -0.265 175.357 175.510 0.187 0.000 1.102 137 N CA -0.615 52.555 53.050 0.201 0.000 0.886 137 N CB 1.444 39.989 38.487 0.096 0.000 1.203 137 N HN 0.373 nan 8.380 nan 0.000 0.496 138 N N 0.675 119.405 118.700 0.051 0.000 2.681 138 N HA -0.195 4.543 4.740 -0.003 0.000 0.259 138 N C -1.083 174.482 175.510 0.090 0.000 1.066 138 N CA 0.701 53.755 53.050 0.006 0.000 0.717 138 N CB -1.276 37.229 38.487 0.029 0.000 0.885 138 N HN 0.452 nan 8.380 nan 0.000 0.547 139 F N -1.052 118.951 119.950 0.089 0.000 2.594 139 F HA 0.842 5.367 4.527 -0.003 0.000 0.335 139 F C -0.439 175.526 175.800 0.274 0.000 1.058 139 F CA -1.294 56.734 58.000 0.047 0.000 0.981 139 F CB 1.195 40.036 39.000 -0.265 0.000 1.289 139 F HN 0.029 nan 8.300 nan 0.000 0.490 140 Y N 1.550 122.117 120.300 0.444 0.000 2.424 140 Y HA 0.436 4.984 4.550 -0.003 0.000 0.323 140 Y C -2.968 173.246 175.900 0.524 0.000 1.174 140 Y CA -2.100 56.267 58.100 0.445 0.000 1.060 140 Y CB 2.170 40.773 38.460 0.238 0.000 1.314 140 Y HN 0.491 nan 8.280 nan 0.000 0.439 141 P HA 0.165 nan 4.420 nan 0.000 0.289 141 P C 0.036 177.365 177.300 0.048 0.000 1.299 141 P CA -0.122 62.654 63.100 -0.541 0.000 0.766 141 P CB 1.284 32.754 31.700 -0.382 0.000 1.226 142 K N -0.557 119.723 120.400 -0.199 0.000 2.097 142 K HA -0.092 4.226 4.320 -0.003 0.000 0.205 142 K C -0.193 176.534 176.600 0.213 0.000 1.050 142 K CA 1.016 57.235 56.287 -0.113 0.000 0.938 142 K CB -0.659 31.349 32.500 -0.820 0.000 0.718 142 K HN 0.428 nan 8.250 nan 0.000 0.442 143 D N 0.842 121.275 120.400 0.055 0.000 2.472 143 D HA 0.059 4.697 4.640 -0.003 0.000 0.248 143 D C -0.505 175.923 176.300 0.214 0.000 1.174 143 D CA 0.802 54.847 54.000 0.075 0.000 0.883 143 D CB 0.549 41.341 40.800 -0.013 0.000 1.149 143 D HN 0.163 nan 8.370 nan 0.000 0.488 144 I N 2.054 122.773 120.570 0.249 0.000 2.775 144 I HA 0.263 4.431 4.170 -0.003 0.000 0.295 144 I C -1.638 174.555 176.117 0.126 0.000 1.287 144 I CA -0.829 60.542 61.300 0.117 0.000 1.029 144 I CB 1.578 39.428 38.000 -0.249 0.000 1.282 144 I HN 0.227 nan 8.210 nan 0.000 0.426 145 N N 6.051 124.769 118.700 0.030 0.000 2.342 145 N HA 0.488 5.226 4.740 -0.003 0.000 0.293 145 N C -1.397 174.090 175.510 -0.038 0.000 1.026 145 N CA -0.353 52.718 53.050 0.034 0.000 0.857 145 N CB 2.975 41.478 38.487 0.027 0.000 1.256 145 N HN 0.301 nan 8.380 nan 0.000 0.484 146 V N 1.744 121.636 119.914 -0.037 0.000 2.604 146 V HA 0.479 4.597 4.120 -0.003 0.000 0.305 146 V C -0.930 175.114 176.094 -0.083 0.000 1.043 146 V CA -0.536 61.693 62.300 -0.118 0.000 0.888 146 V CB 1.662 33.380 31.823 -0.177 0.000 0.995 146 V HN 0.522 nan 8.190 nan 0.000 0.429 147 K N 5.184 125.494 120.400 -0.150 0.000 2.378 147 K HA 0.457 4.776 4.320 -0.003 0.000 0.252 147 K C -1.826 174.669 176.600 -0.176 0.000 0.931 147 K CA -0.428 55.811 56.287 -0.080 0.000 0.794 147 K CB 2.082 34.552 32.500 -0.050 0.000 1.181 147 K HN 0.690 nan 8.250 nan 0.000 0.425 148 W N 2.960 124.253 121.300 -0.011 0.000 2.390 148 W HA 0.335 4.993 4.660 -0.003 0.000 0.312 148 W C 0.008 176.501 176.519 -0.044 0.000 1.123 148 W CA -0.401 56.940 57.345 -0.007 0.000 1.202 148 W CB 1.118 30.592 29.460 0.024 0.000 1.251 148 W HN 0.085 nan 8.180 nan 0.000 0.511 149 K N 5.059 125.539 120.400 0.134 0.000 2.426 149 K HA 0.550 4.868 4.320 -0.003 0.000 0.254 149 K C -1.079 175.469 176.600 -0.088 0.000 0.936 149 K CA -0.922 55.364 56.287 -0.001 0.000 0.801 149 K CB 2.216 34.683 32.500 -0.055 0.000 1.139 149 K HN 0.397 nan 8.250 nan 0.000 0.424 150 I N 2.722 123.168 120.570 -0.207 0.000 2.411 150 I HA 0.087 4.255 4.170 -0.003 0.000 0.284 150 I C -0.604 175.246 176.117 -0.444 0.000 1.012 150 I CA -0.491 60.538 61.300 -0.452 0.000 1.119 150 I CB 1.433 39.110 38.000 -0.539 0.000 1.261 150 I HN 0.605 nan 8.210 nan 0.000 0.448 151 D N 5.341 125.519 120.400 -0.370 0.000 2.751 151 D HA -0.204 4.434 4.640 -0.003 0.000 0.233 151 D C 1.197 177.389 176.300 -0.179 0.000 1.149 151 D CA 1.814 55.675 54.000 -0.232 0.000 0.682 151 D CB -0.912 39.780 40.800 -0.180 0.000 1.068 151 D HN 1.128 nan 8.370 nan 0.000 0.429 152 G N -1.499 107.204 108.800 -0.162 0.000 2.253 152 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.251 152 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.251 152 G C 0.357 175.193 174.900 -0.105 0.000 0.998 152 G CA 0.696 45.727 45.100 -0.114 0.000 0.621 152 G HN 0.469 nan 8.290 nan 0.000 0.524 153 K N 1.711 122.029 120.400 -0.138 0.000 2.143 153 K HA 0.599 4.918 4.320 -0.003 0.000 0.272 153 K C 0.391 176.941 176.600 -0.083 0.000 1.001 153 K CA -0.403 55.819 56.287 -0.107 0.000 0.915 153 K CB 1.177 33.599 32.500 -0.130 0.000 1.047 153 K HN 0.444 nan 8.250 nan 0.000 0.458 154 E N 1.597 121.773 120.200 -0.040 0.000 2.383 154 E HA 0.101 4.449 4.350 -0.003 0.000 0.264 154 E C -0.381 176.225 176.600 0.011 0.000 1.050 154 E CA -0.156 56.246 56.400 0.002 0.000 0.896 154 E CB 0.878 30.587 29.700 0.014 0.000 0.982 154 E HN 0.247 nan 8.360 nan 0.000 0.424 155 R N 1.814 122.352 120.500 0.063 0.000 2.451 155 R HA 0.115 4.453 4.340 -0.003 0.000 0.307 155 R C -0.006 176.354 176.300 0.100 0.000 0.965 155 R CA 0.047 56.183 56.100 0.060 0.000 0.865 155 R CB 0.717 31.045 30.300 0.046 0.000 1.174 155 R HN 0.527 nan 8.270 nan 0.000 0.455 156 Q N 1.355 121.196 119.800 0.069 0.000 2.402 156 Q HA 0.144 4.483 4.340 -0.003 0.000 0.231 156 Q C -0.019 176.010 176.000 0.048 0.000 0.888 156 Q CA -0.122 55.728 55.803 0.078 0.000 0.938 156 Q CB 0.383 29.162 28.738 0.067 0.000 1.086 156 Q HN 0.447 nan 8.270 nan 0.000 0.543 157 N N 0.883 119.600 118.700 0.028 0.000 2.434 157 N HA 0.032 4.770 4.740 -0.003 0.000 0.268 157 N C 0.477 175.981 175.510 -0.009 0.000 1.256 157 N CA 1.571 54.630 53.050 0.014 0.000 0.914 157 N CB 0.522 39.019 38.487 0.015 0.000 1.088 157 N HN 0.434 nan 8.380 nan 0.000 0.478 158 G N 1.806 110.599 108.800 -0.011 0.000 2.157 158 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.239 158 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.239 158 G C -0.274 174.586 174.900 -0.067 0.000 0.982 158 G CA 0.219 45.297 45.100 -0.037 0.000 0.650 158 G HN 0.559 nan 8.290 nan 0.000 0.527 159 V N 1.413 121.305 119.914 -0.036 0.000 2.439 159 V HA 0.716 4.835 4.120 -0.003 0.000 0.282 159 V C 0.534 176.654 176.094 0.042 0.000 1.039 159 V CA -0.379 61.907 62.300 -0.023 0.000 0.913 159 V CB 1.640 33.501 31.823 0.063 0.000 0.983 159 V HN 0.304 nan 8.190 nan 0.000 0.460 160 L N 5.107 126.359 121.223 0.048 0.000 2.410 160 L HA 0.607 4.945 4.340 -0.003 0.000 0.270 160 L C -0.593 176.336 176.870 0.099 0.000 0.983 160 L CA -0.567 54.319 54.840 0.077 0.000 0.822 160 L CB 2.255 44.347 42.059 0.055 0.000 1.285 160 L HN 0.559 nan 8.230 nan 0.000 0.409 161 N N 1.172 119.947 118.700 0.124 0.000 2.370 161 N HA 0.531 5.269 4.740 -0.003 0.000 0.303 161 N C -1.124 174.448 175.510 0.104 0.000 1.103 161 N CA -0.430 52.663 53.050 0.071 0.000 0.848 161 N CB 2.310 40.846 38.487 0.082 0.000 1.235 161 N HN 0.406 nan 8.380 nan 0.000 0.496 162 S N 0.753 116.450 115.700 -0.006 0.000 2.619 162 S HA 0.605 5.073 4.470 -0.003 0.000 0.280 162 S C -1.922 172.718 174.600 0.068 0.000 1.150 162 S CA -0.730 57.555 58.200 0.142 0.000 0.978 162 S CB 0.285 63.569 63.200 0.139 0.000 1.041 162 S HN 0.412 nan 8.310 nan 0.000 0.485 163 W N 2.261 123.642 121.300 0.136 0.000 2.529 163 W HA 0.506 5.164 4.660 -0.004 0.000 0.321 163 W C 0.689 177.290 176.519 0.137 0.000 1.047 163 W CA -0.707 56.730 57.345 0.154 0.000 1.216 163 W CB 0.928 30.472 29.460 0.140 0.000 1.357 163 W HN 0.451 nan 8.180 nan 0.000 0.489 164 T N 3.011 117.767 114.554 0.336 0.000 2.899 164 T HA 0.079 4.428 4.350 -0.003 0.000 0.295 164 T C 0.140 175.000 174.700 0.266 0.000 1.033 164 T CA -0.235 61.994 62.100 0.216 0.000 1.084 164 T CB 0.233 69.173 68.868 0.120 0.000 0.979 164 T HN 0.247 nan 8.240 nan 0.000 0.532 165 D N 1.991 122.493 120.400 0.170 0.000 2.360 165 D HA 0.117 4.755 4.640 -0.003 0.000 0.242 165 D C 0.603 176.902 176.300 -0.001 0.000 1.184 165 D CA -0.146 53.951 54.000 0.163 0.000 0.930 165 D CB 0.446 41.304 40.800 0.095 0.000 1.161 165 D HN 0.559 nan 8.370 nan 0.000 0.447 171 S N -0.637 114.980 115.700 -0.139 0.000 3.084 171 S HA -0.151 4.317 4.470 -0.003 0.000 0.277 171 S C 0.349 174.836 174.600 -0.189 0.000 1.295 171 S CA 1.288 59.380 58.200 -0.181 0.000 1.170 171 S CB -2.190 60.892 63.200 -0.196 0.000 1.412 171 S HN 0.868 nan 8.310 nan 0.000 0.669 172 T N -1.098 113.360 114.554 -0.160 0.000 2.881 172 T HA 0.729 5.077 4.350 -0.003 0.000 0.278 172 T C -0.274 174.230 174.700 -0.327 0.000 0.982 172 T CA -0.485 61.568 62.100 -0.079 0.000 0.989 172 T CB 0.969 69.812 68.868 -0.041 0.000 1.058 172 T HN 0.158 nan 8.240 nan 0.000 0.529 173 Y N -0.538 119.594 120.300 -0.280 0.000 2.528 173 Y HA 0.655 5.203 4.550 -0.004 0.000 0.335 173 Y C 0.596 176.031 175.900 -0.775 0.000 1.093 173 Y CA -0.636 57.185 58.100 -0.463 0.000 1.134 173 Y CB 2.569 40.733 38.460 -0.494 0.000 1.253 173 Y HN 0.813 nan 8.280 nan 0.000 0.478 174 S N 2.620 118.208 115.700 -0.187 0.000 2.627 174 S HA 0.727 5.195 4.470 -0.003 0.000 0.283 174 S C -1.430 173.272 174.600 0.170 0.000 1.127 174 S CA -0.903 57.272 58.200 -0.042 0.000 0.863 174 S CB 2.073 65.272 63.200 -0.002 0.000 1.121 174 S HN 0.630 nan 8.310 nan 0.000 0.479 175 M N 2.395 122.127 119.600 0.220 0.000 2.413 175 M HA 0.464 4.943 4.480 -0.003 0.000 0.287 175 M C -1.733 174.614 176.300 0.078 0.000 1.186 175 M CA -0.402 54.903 55.300 0.007 0.000 0.927 175 M CB 2.013 34.418 32.600 -0.326 0.000 1.715 175 M HN 0.781 nan 8.290 nan 0.000 0.478 176 S N 2.132 117.859 115.700 0.046 0.000 2.503 176 S HA 0.743 5.211 4.470 -0.003 0.000 0.301 176 S C -0.905 173.716 174.600 0.035 0.000 1.087 176 S CA -0.615 57.695 58.200 0.183 0.000 1.042 176 S CB 1.958 65.371 63.200 0.355 0.000 1.043 176 S HN 0.667 nan 8.310 nan 0.000 0.489 177 S N 1.535 117.289 115.700 0.090 0.000 2.519 177 S HA 0.716 5.184 4.470 -0.003 0.000 0.309 177 S C -1.079 173.704 174.600 0.304 0.000 1.100 177 S CA -0.413 57.911 58.200 0.207 0.000 1.059 177 S CB 1.091 64.469 63.200 0.296 0.000 1.008 177 S HN 0.828 nan 8.310 nan 0.000 0.478 178 T N 4.965 119.620 114.554 0.168 0.000 2.881 178 T HA 0.409 4.757 4.350 -0.003 0.000 0.291 178 T C -1.123 173.460 174.700 -0.195 0.000 0.990 178 T CA -0.427 61.674 62.100 0.002 0.000 0.976 178 T CB 1.102 69.957 68.868 -0.022 0.000 0.970 178 T HN 0.533 nan 8.240 nan 0.000 0.438 179 L N 4.036 124.940 121.223 -0.531 0.000 2.257 179 L HA 0.600 4.938 4.340 -0.003 0.000 0.290 179 L C -0.268 176.393 176.870 -0.348 0.000 1.044 179 L CA 0.230 54.698 54.840 -0.620 0.000 0.810 179 L CB 0.832 42.189 42.059 -1.171 0.000 1.193 179 L HN 0.552 nan 8.230 nan 0.000 0.425 180 T N 6.865 121.296 114.554 -0.206 0.000 2.756 180 T HA 0.623 4.972 4.350 -0.003 0.000 0.290 180 T C -0.096 174.549 174.700 -0.091 0.000 0.985 180 T CA -0.246 61.772 62.100 -0.138 0.000 0.955 180 T CB 0.516 69.328 68.868 -0.093 0.000 0.930 180 T HN 0.478 nan 8.240 nan 0.000 0.451 181 L N 2.041 123.220 121.223 -0.073 0.000 2.256 181 L HA 0.658 4.996 4.340 -0.003 0.000 0.261 181 L C 1.001 177.871 176.870 -0.001 0.000 1.022 181 L CA -1.350 53.486 54.840 -0.007 0.000 0.828 181 L CB 1.785 43.884 42.059 0.067 0.000 1.374 181 L HN 0.591 nan 8.230 nan 0.000 0.436 182 T N -3.226 111.346 114.554 0.030 0.000 2.816 182 T HA 0.144 4.492 4.350 -0.003 0.000 0.282 182 T C 0.794 175.534 174.700 0.065 0.000 0.993 182 T CA -0.561 61.557 62.100 0.029 0.000 0.994 182 T CB 1.381 70.268 68.868 0.031 0.000 1.025 182 T HN 0.709 nan 8.240 nan 0.000 0.529 183 K N 0.270 120.704 120.400 0.056 0.000 2.057 183 K HA -0.184 4.134 4.320 -0.003 0.000 0.207 183 K C 1.482 178.163 176.600 0.136 0.000 1.049 183 K CA 1.803 58.154 56.287 0.105 0.000 0.931 183 K CB -0.376 32.165 32.500 0.069 0.000 0.714 183 K HN 0.582 nan 8.250 nan 0.000 0.440 184 D N 0.917 121.366 120.400 0.081 0.000 2.104 184 D HA -0.165 4.473 4.640 -0.003 0.000 0.194 184 D C 1.902 178.243 176.300 0.068 0.000 0.994 184 D CA 1.044 55.080 54.000 0.060 0.000 0.830 184 D CB -0.098 40.723 40.800 0.035 0.000 0.959 184 D HN 0.307 nan 8.370 nan 0.000 0.452 185 E N -0.360 119.895 120.200 0.092 0.000 2.077 185 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 185 E C 2.080 178.792 176.600 0.185 0.000 0.989 185 E CA 0.500 56.968 56.400 0.114 0.000 0.800 185 E CB -0.283 29.485 29.700 0.114 0.000 0.746 185 E HN 0.393 nan 8.360 nan 0.000 0.452 186 Y N 2.032 122.388 120.300 0.093 0.000 2.207 186 Y HA -0.180 4.368 4.550 -0.003 0.000 0.287 186 Y C 1.690 177.692 175.900 0.171 0.000 1.156 186 Y CA 1.683 59.867 58.100 0.138 0.000 1.182 186 Y CB -0.011 38.463 38.460 0.023 0.000 0.979 186 Y HN 0.029 nan 8.280 nan 0.000 0.521 187 E N -0.575 119.615 120.200 -0.016 0.000 2.482 187 E HA -0.070 4.278 4.350 -0.003 0.000 0.196 187 E C 2.051 178.582 176.600 -0.115 0.000 1.047 187 E CA -0.010 56.326 56.400 -0.106 0.000 0.869 187 E CB 0.019 29.709 29.700 -0.017 0.000 0.836 187 E HN 0.436 nan 8.360 nan 0.000 0.520 188 R N 0.189 120.621 120.500 -0.114 0.000 2.189 188 R HA 0.009 4.348 4.340 -0.003 0.000 0.218 188 R C 0.531 176.491 176.300 -0.566 0.000 1.074 188 R CA 0.856 56.781 56.100 -0.292 0.000 0.991 188 R CB 0.160 30.281 30.300 -0.298 0.000 0.883 188 R HN 0.234 nan 8.270 nan 0.000 0.457 189 H N -1.657 117.379 119.070 -0.057 0.000 2.928 189 H HA 0.262 4.816 4.556 -0.003 0.000 0.371 189 H C 0.178 175.451 175.328 -0.092 0.000 1.186 189 H CA -0.738 55.238 56.048 -0.121 0.000 1.134 189 H CB 1.812 31.429 29.762 -0.242 0.000 1.824 189 H HN -0.109 nan 8.280 nan 0.000 0.554 190 N N -0.311 118.396 118.700 0.012 0.000 2.460 190 N HA -0.041 4.697 4.740 -0.003 0.000 0.193 190 N C 0.284 175.797 175.510 0.006 0.000 1.080 190 N CA 0.264 53.334 53.050 0.034 0.000 0.869 190 N CB 0.818 39.310 38.487 0.008 0.000 1.201 190 N HN 0.256 nan 8.380 nan 0.000 0.457 191 S N 0.517 116.108 115.700 -0.182 0.000 2.422 191 S HA 0.435 4.903 4.470 -0.003 0.000 0.308 191 S C -1.430 172.883 174.600 -0.479 0.000 1.097 191 S CA -0.423 57.641 58.200 -0.227 0.000 1.099 191 S CB -0.064 63.036 63.200 -0.167 0.000 0.976 191 S HN 0.061 nan 8.310 nan 0.000 0.471 192 Y N 2.722 122.761 120.300 -0.436 0.000 2.341 192 Y HA 0.462 5.010 4.550 -0.003 0.000 0.338 192 Y C 0.590 176.312 175.900 -0.297 0.000 0.965 192 Y CA -0.584 57.271 58.100 -0.408 0.000 1.108 192 Y CB 2.256 40.247 38.460 -0.782 0.000 1.180 192 Y HN 0.465 nan 8.280 nan 0.000 0.458 193 T N 2.529 117.084 114.554 0.002 0.000 2.886 193 T HA 0.320 4.668 4.350 -0.003 0.000 0.292 193 T C -1.393 173.204 174.700 -0.172 0.000 1.012 193 T CA -0.584 61.476 62.100 -0.067 0.000 0.982 193 T CB 1.285 70.095 68.868 -0.097 0.000 1.018 193 T HN 0.717 nan 8.240 nan 0.000 0.451 194 c N 3.941 122.331 118.600 -0.350 0.000 2.281 194 c HA 0.674 5.242 4.570 -0.003 0.000 0.323 194 c C -0.105 173.749 174.090 -0.394 0.000 1.270 194 c CA -0.465 55.456 56.329 -0.680 0.000 1.559 194 c CB -0.754 41.260 42.510 -0.826 0.000 2.239 194 c HN 1.003 nan 8.230 nan 0.000 0.488 195 E N 4.552 124.538 120.200 -0.356 0.000 2.199 195 E HA 0.684 5.032 4.350 -0.003 0.000 0.265 195 E C -1.019 175.459 176.600 -0.203 0.000 0.882 195 E CA -0.351 55.918 56.400 -0.218 0.000 0.759 195 E CB 1.752 31.360 29.700 -0.152 0.000 1.148 195 E HN 0.872 nan 8.360 nan 0.000 0.412 196 A N 3.519 126.240 122.820 -0.164 0.000 2.331 196 A HA 0.569 4.887 4.320 -0.003 0.000 0.320 196 A C -0.669 176.860 177.584 -0.092 0.000 1.138 196 A CA -0.596 51.349 52.037 -0.153 0.000 0.790 196 A CB 1.724 20.610 19.000 -0.190 0.000 1.206 196 A HN 0.558 nan 8.150 nan 0.000 0.470 197 T N 2.964 117.478 114.554 -0.066 0.000 2.786 197 T HA 0.500 4.848 4.350 -0.003 0.000 0.283 197 T C -0.627 174.092 174.700 0.030 0.000 0.992 197 T CA -0.128 61.960 62.100 -0.019 0.000 0.954 197 T CB 0.309 69.164 68.868 -0.021 0.000 0.934 197 T HN 0.719 nan 8.240 nan 0.000 0.440 198 H N 1.990 121.013 119.070 -0.078 0.000 2.865 198 H HA 0.295 4.849 4.556 -0.003 0.000 0.372 198 H C 0.937 176.252 175.328 -0.021 0.000 1.173 198 H CA -0.851 55.156 56.048 -0.068 0.000 1.147 198 H CB 1.910 31.614 29.762 -0.096 0.000 1.805 198 H HN 0.564 nan 8.280 nan 0.000 0.553 199 K N 0.433 120.517 120.400 -0.526 0.000 2.152 199 K HA -0.145 4.173 4.320 -0.003 0.000 0.206 199 K C 1.432 177.930 176.600 -0.171 0.000 1.048 199 K CA 2.420 58.518 56.287 -0.315 0.000 0.933 199 K CB -0.475 31.831 32.500 -0.323 0.000 0.721 199 K HN 0.565 nan 8.250 nan 0.000 0.447 200 T N -2.575 111.906 114.554 -0.122 0.000 2.897 200 T HA -0.081 4.267 4.350 -0.003 0.000 0.271 200 T C 0.943 175.673 174.700 0.050 0.000 1.084 200 T CA 0.813 62.948 62.100 0.058 0.000 1.123 200 T CB -0.206 68.802 68.868 0.233 0.000 0.865 200 T HN 0.237 nan 8.240 nan 0.000 0.496 201 S N -0.223 115.500 115.700 0.037 0.000 2.556 201 S HA 0.466 4.934 4.470 -0.003 0.000 0.271 201 S C 0.987 175.592 174.600 0.007 0.000 1.135 201 S CA -0.142 58.074 58.200 0.026 0.000 0.858 201 S CB 1.727 64.949 63.200 0.037 0.000 1.114 201 S HN 0.367 nan 8.310 nan 0.000 0.468 202 T N 0.530 115.085 114.554 0.002 0.000 3.023 202 T HA 0.153 4.501 4.350 -0.003 0.000 0.266 202 T C 0.706 175.402 174.700 -0.006 0.000 1.093 202 T CA 0.439 62.537 62.100 -0.004 0.000 1.129 202 T CB -0.192 68.673 68.868 -0.004 0.000 0.899 202 T HN 0.345 nan 8.240 nan 0.000 0.491 203 S N 3.283 118.982 115.700 -0.003 0.000 2.480 203 S HA 0.517 4.985 4.470 -0.003 0.000 0.286 203 S C -2.458 172.136 174.600 -0.010 0.000 1.180 203 S CA -1.195 57.001 58.200 -0.007 0.000 1.075 203 S CB 1.120 64.317 63.200 -0.005 0.000 0.996 203 S HN 0.293 nan 8.310 nan 0.000 0.487 204 P HA 0.254 nan 4.420 nan 0.000 0.272 204 P C -0.789 176.488 177.300 -0.038 0.000 1.223 204 P CA -0.280 62.800 63.100 -0.034 0.000 0.784 204 P CB 0.314 31.987 31.700 -0.046 0.000 0.923 205 I N 2.142 122.681 120.570 -0.051 0.000 2.304 205 I HA 0.202 4.370 4.170 -0.003 0.000 0.291 205 I C 0.303 176.372 176.117 -0.080 0.000 1.018 205 I CA -0.848 60.420 61.300 -0.054 0.000 1.260 205 I CB 0.974 38.941 38.000 -0.055 0.000 1.390 205 I HN 0.096 nan 8.210 nan 0.000 0.475 206 V N 4.186 124.059 119.914 -0.069 0.000 2.448 206 V HA 0.623 4.741 4.120 -0.003 0.000 0.295 206 V C -0.529 175.520 176.094 -0.075 0.000 1.025 206 V CA -0.638 61.611 62.300 -0.085 0.000 0.859 206 V CB 1.603 33.383 31.823 -0.071 0.000 0.988 206 V HN 0.520 nan 8.190 nan 0.000 0.431 207 K N 3.272 123.614 120.400 -0.096 0.000 2.345 207 K HA 0.754 5.072 4.320 -0.003 0.000 0.255 207 K C -0.804 175.771 176.600 -0.042 0.000 0.934 207 K CA -0.328 55.919 56.287 -0.067 0.000 0.801 207 K CB 2.210 34.660 32.500 -0.083 0.000 1.137 207 K HN 0.847 nan 8.250 nan 0.000 0.424 208 S N 1.603 117.308 115.700 0.009 0.000 2.667 208 S HA 0.816 5.284 4.470 -0.003 0.000 0.292 208 S C -1.085 173.607 174.600 0.153 0.000 1.126 208 S CA -0.805 57.408 58.200 0.022 0.000 0.881 208 S CB 1.171 64.355 63.200 -0.027 0.000 1.132 208 S HN 0.529 nan 8.310 nan 0.000 0.492 209 F N -0.293 119.715 119.950 0.097 0.000 2.711 209 F HA 0.737 5.262 4.527 -0.003 0.000 0.313 209 F C -1.239 174.654 175.800 0.155 0.000 1.141 209 F CA -1.048 57.010 58.000 0.098 0.000 0.941 209 F CB 1.178 40.227 39.000 0.083 0.000 1.349 209 F HN 0.505 nan 8.300 nan 0.000 0.464 210 N N 0.791 119.701 118.700 0.351 0.000 2.372 210 N HA 0.356 5.095 4.740 -0.003 0.000 0.285 210 N C 0.613 176.358 175.510 0.392 0.000 1.008 210 N CA -0.786 52.403 53.050 0.231 0.000 0.880 210 N CB 1.971 40.541 38.487 0.137 0.000 1.239 210 N HN 0.785 nan 8.380 nan 0.000 0.484 211 R N 2.308 123.013 120.500 0.341 0.000 2.117 211 R HA -0.085 4.253 4.340 -0.003 0.000 0.243 211 R C 0.097 176.506 176.300 0.182 0.000 1.143 211 R CA 1.426 57.700 56.100 0.290 0.000 0.968 211 R CB -0.006 30.317 30.300 0.038 0.000 0.863 211 R HN 0.622 nan 8.270 nan 0.000 0.444 212 N N 0.833 119.608 118.700 0.126 0.000 2.313 212 N HA 0.011 4.749 4.740 -0.003 0.000 0.207 212 N C -0.507 175.055 175.510 0.086 0.000 1.141 212 N CA 0.308 53.409 53.050 0.085 0.000 0.830 212 N CB 0.532 39.051 38.487 0.052 0.000 1.008 212 N HN 0.393 nan 8.380 nan 0.000 0.481 213 E N 0.000 120.267 120.200 0.112 0.000 2.725 213 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 213 E CA 0.000 56.452 56.400 0.087 0.000 0.976 213 E CB 0.000 29.762 29.700 0.104 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440