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 3bz4_1_G DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSDGI TYLYWYLQKP GQSPHLLIYH DATA SEQUENCE LSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGIYYcAH NVELPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.290 176.300 -0.017 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.817 40.800 0.028 0.000 0.688 2 I N 0.887 121.426 120.570 -0.052 0.000 2.533 2 I HA 0.159 4.331 4.170 0.004 0.000 0.284 2 I C 0.117 176.240 176.117 0.010 0.000 1.109 2 I CA -0.366 60.881 61.300 -0.087 0.000 1.412 2 I CB 0.689 38.491 38.000 -0.330 0.000 1.396 2 I HN 0.001 nan 8.210 nan 0.000 0.543 3 V N 7.657 127.583 119.914 0.020 0.000 2.383 3 V HA 0.300 4.422 4.120 0.004 0.000 0.275 3 V C 0.318 176.458 176.094 0.076 0.000 1.036 3 V CA -0.530 61.802 62.300 0.053 0.000 0.889 3 V CB 1.206 33.055 31.823 0.043 0.000 0.985 3 V HN 0.554 nan 8.190 nan 0.000 0.459 4 M N 4.013 123.675 119.600 0.105 0.000 2.149 4 M HA 0.409 4.892 4.480 0.004 0.000 0.342 4 M C -0.159 176.214 176.300 0.122 0.000 1.068 4 M CA -0.126 55.251 55.300 0.127 0.000 0.991 4 M CB 1.177 33.856 32.600 0.131 0.000 1.596 4 M HN 0.538 nan 8.290 nan 0.000 0.439 5 T N 4.747 119.372 114.554 0.118 0.000 2.770 5 T HA 0.618 4.971 4.350 0.004 0.000 0.283 5 T C -0.095 174.678 174.700 0.121 0.000 0.988 5 T CA -0.748 61.413 62.100 0.102 0.000 0.957 5 T CB 1.311 70.223 68.868 0.073 0.000 0.930 5 T HN 0.650 nan 8.240 nan 0.000 0.443 6 Q N 1.462 121.331 119.800 0.115 0.000 2.456 6 Q HA 0.798 5.141 4.340 0.004 0.000 0.284 6 Q C -1.146 174.893 176.000 0.066 0.000 1.061 6 Q CA -1.451 54.426 55.803 0.123 0.000 0.799 6 Q CB 1.935 30.783 28.738 0.184 0.000 1.445 6 Q HN 0.608 nan 8.270 nan 0.000 0.411 7 A N 0.840 123.695 122.820 0.058 0.000 2.407 7 A HA 0.507 4.829 4.320 0.004 0.000 0.248 7 A C 0.988 178.525 177.584 -0.079 0.000 1.082 7 A CA 0.278 52.323 52.037 0.013 0.000 0.785 7 A CB 0.371 19.401 19.000 0.050 0.000 1.020 7 A HN 0.985 nan 8.150 nan 0.000 0.489 8 A N 1.642 124.322 122.820 -0.232 0.000 2.015 8 A HA 0.336 4.659 4.320 0.004 0.000 0.219 8 A C 0.188 177.298 177.584 -0.790 0.000 1.163 8 A CA 0.931 52.606 52.037 -0.603 0.000 0.646 8 A CB -0.271 18.169 19.000 -0.934 0.000 0.806 8 A HN 0.682 nan 8.150 nan 0.000 0.448 9 F N -0.747 119.232 119.950 0.048 0.000 2.556 9 F HA 0.462 4.991 4.527 0.004 0.000 0.314 9 F C 0.673 176.499 175.800 0.044 0.000 1.106 9 F CA -0.930 57.098 58.000 0.047 0.000 0.911 9 F CB 1.502 40.526 39.000 0.040 0.000 1.190 9 F HN 0.044 nan 8.300 nan 0.000 0.448 10 S N 1.738 117.572 115.700 0.223 0.000 2.608 10 S HA 0.345 4.817 4.470 0.004 0.000 0.261 10 S C -0.155 174.522 174.600 0.128 0.000 1.314 10 S CA -0.969 57.309 58.200 0.130 0.000 0.992 10 S CB 0.457 63.709 63.200 0.086 0.000 0.935 10 S HN 0.563 nan 8.310 nan 0.000 0.564 11 N N 2.239 120.985 118.700 0.077 0.000 2.520 11 N HA 0.298 5.041 4.740 0.004 0.000 0.273 11 N C -2.699 172.846 175.510 0.059 0.000 1.155 11 N CA -1.101 51.985 53.050 0.059 0.000 0.967 11 N CB 0.051 38.560 38.487 0.037 0.000 1.092 11 N HN 0.476 nan 8.380 nan 0.000 0.457 12 P HA 0.042 nan 4.420 nan 0.000 0.265 12 P C -0.504 176.830 177.300 0.056 0.000 1.193 12 P CA 0.027 63.174 63.100 0.079 0.000 0.765 12 P CB 0.625 32.383 31.700 0.095 0.000 0.823 13 V N 3.729 123.672 119.914 0.048 0.000 2.495 13 V HA 0.266 4.389 4.120 0.004 0.000 0.298 13 V C 0.371 176.469 176.094 0.007 0.000 1.031 13 V CA -0.426 61.883 62.300 0.015 0.000 0.871 13 V CB 1.860 33.678 31.823 -0.009 0.000 0.988 13 V HN 0.476 nan 8.190 nan 0.000 0.432 14 T N 5.660 120.212 114.554 -0.004 0.000 2.884 14 T HA 0.387 4.740 4.350 0.004 0.000 0.298 14 T C 0.231 174.910 174.700 -0.035 0.000 0.998 14 T CA -0.219 61.872 62.100 -0.016 0.000 1.124 14 T CB 0.458 69.319 68.868 -0.011 0.000 0.931 14 T HN 0.388 nan 8.240 nan 0.000 0.531 15 L N 2.766 123.959 121.223 -0.049 0.000 2.578 15 L HA 0.209 4.551 4.340 0.004 0.000 0.279 15 L C 1.610 178.451 176.870 -0.048 0.000 1.227 15 L CA 0.928 55.736 54.840 -0.054 0.000 0.900 15 L CB -0.077 41.943 42.059 -0.065 0.000 1.144 15 L HN 1.099 nan 8.230 nan 0.000 0.496 16 G N 1.313 110.081 108.800 -0.053 0.000 2.176 16 G HA2 -0.289 3.674 3.960 0.004 0.000 0.253 16 G HA3 -0.289 3.674 3.960 0.004 0.000 0.253 16 G C 0.294 175.159 174.900 -0.057 0.000 0.979 16 G CA 0.361 45.429 45.100 -0.053 0.000 0.641 16 G HN 0.793 nan 8.290 nan 0.000 0.530 17 T N -1.214 113.306 114.554 -0.057 0.000 2.922 17 T HA 0.741 5.094 4.350 0.004 0.000 0.281 17 T C 0.589 175.241 174.700 -0.079 0.000 1.005 17 T CA 0.571 62.636 62.100 -0.059 0.000 0.982 17 T CB 1.694 70.536 68.868 -0.042 0.000 1.158 17 T HN 1.437 nan 8.240 nan 0.000 0.566 18 S N 0.070 115.722 115.700 -0.080 0.000 2.562 18 S HA 0.706 5.178 4.470 0.004 0.000 0.275 18 S C -0.074 174.463 174.600 -0.104 0.000 1.281 18 S CA -0.802 57.335 58.200 -0.106 0.000 1.045 18 S CB 0.614 63.757 63.200 -0.095 0.000 0.962 18 S HN 1.255 nan 8.310 nan 0.000 0.503 19 A N 1.462 124.196 122.820 -0.143 0.000 2.356 19 A HA 0.849 5.172 4.320 0.004 0.000 0.323 19 A C -0.193 177.289 177.584 -0.170 0.000 1.119 19 A CA -0.833 51.119 52.037 -0.143 0.000 0.790 19 A CB 1.730 20.629 19.000 -0.168 0.000 1.273 19 A HN 1.166 nan 8.150 nan 0.000 0.452 20 S N 0.952 116.566 115.700 -0.144 0.000 2.677 20 S HA 0.642 5.114 4.470 0.004 0.000 0.283 20 S C -1.262 173.262 174.600 -0.125 0.000 1.159 20 S CA -0.421 57.695 58.200 -0.140 0.000 1.001 20 S CB 0.182 63.333 63.200 -0.082 0.000 1.032 20 S HN 0.542 nan 8.310 nan 0.000 0.487 21 I N 3.708 124.167 120.570 -0.186 0.000 2.433 21 I HA 0.430 4.602 4.170 0.004 0.000 0.292 21 I C 0.058 176.195 176.117 0.034 0.000 1.001 21 I CA -0.399 60.828 61.300 -0.121 0.000 1.119 21 I CB 2.293 40.121 38.000 -0.287 0.000 1.289 21 I HN 0.501 nan 8.210 nan 0.000 0.438 22 S N 4.182 119.982 115.700 0.168 0.000 2.638 22 S HA 0.638 5.111 4.470 0.004 0.000 0.298 22 S C -0.868 173.973 174.600 0.403 0.000 1.111 22 S CA -0.610 57.753 58.200 0.271 0.000 1.027 22 S CB 2.082 65.371 63.200 0.148 0.000 1.064 22 S HN 0.757 nan 8.310 nan 0.000 0.525 23 c N 2.291 121.142 118.600 0.418 0.000 3.086 23 c HA 0.829 5.402 4.570 0.004 0.000 0.311 23 c C -1.584 172.647 174.090 0.235 0.000 1.260 23 c CA -0.735 55.803 56.329 0.348 0.000 1.426 23 c CB 1.117 43.814 42.510 0.312 0.000 1.826 23 c HN 1.123 nan 8.230 nan 0.000 0.474 24 R N 2.490 123.084 120.500 0.157 0.000 2.795 24 R HA 0.837 5.180 4.340 0.004 0.000 0.275 24 R C -0.954 175.434 176.300 0.146 0.000 0.981 24 R CA -0.261 55.848 56.100 0.014 0.000 0.917 24 R CB 1.693 31.965 30.300 -0.047 0.000 1.202 24 R HN 0.846 nan 8.270 nan 0.000 0.469 25 S N -0.154 115.627 115.700 0.135 0.000 2.537 25 S HA 0.207 4.679 4.470 0.004 0.000 0.301 25 S C 0.621 175.254 174.600 0.055 0.000 1.092 25 S CA -0.469 57.828 58.200 0.163 0.000 1.048 25 S CB 1.798 65.169 63.200 0.286 0.000 1.053 25 S HN 0.762 nan 8.310 nan 0.000 0.501 26 S N 0.440 116.160 115.700 0.034 0.000 2.607 26 S HA 0.063 4.535 4.470 0.004 0.000 0.224 26 S C 1.036 175.631 174.600 -0.008 0.000 0.969 26 S CA 0.433 58.637 58.200 0.006 0.000 0.927 26 S CB -0.730 62.472 63.200 0.002 0.000 0.772 26 S HN 1.132 nan 8.310 nan 0.000 0.533 27 S N 0.282 116.023 115.700 0.068 0.000 2.560 27 S HA 0.063 4.536 4.470 0.004 0.000 0.281 27 S C 0.820 175.446 174.600 0.044 0.000 1.075 27 S CA 0.226 58.453 58.200 0.044 0.000 1.295 27 S CB -0.362 62.856 63.200 0.030 0.000 1.156 27 S HN 0.505 nan 8.310 nan 0.000 0.627 28 D N 1.982 122.421 120.400 0.065 0.000 2.349 28 D HA 0.319 4.962 4.640 0.004 0.000 0.224 28 D C 1.524 177.836 176.300 0.020 0.000 1.029 28 D CA 0.944 54.975 54.000 0.052 0.000 0.879 28 D CB -0.473 40.377 40.800 0.082 0.000 0.906 28 D HN 0.755 nan 8.370 nan 0.000 0.528 29 G N 0.002 108.810 108.800 0.013 0.000 2.195 29 G HA2 -0.255 3.707 3.960 0.004 0.000 0.246 29 G HA3 -0.255 3.707 3.960 0.004 0.000 0.246 29 G C 0.198 175.052 174.900 -0.078 0.000 0.984 29 G CA 0.122 45.210 45.100 -0.020 0.000 0.633 29 G HN 0.428 nan 8.290 nan 0.000 0.525 30 I N 2.005 122.486 120.570 -0.149 0.000 2.428 30 I HA 0.351 4.524 4.170 0.004 0.000 0.289 30 I C 0.331 176.227 176.117 -0.369 0.000 1.019 30 I CA -0.226 60.833 61.300 -0.402 0.000 1.351 30 I CB 1.465 38.959 38.000 -0.844 0.000 1.412 30 I HN -0.003 nan 8.210 nan 0.000 0.513 31 T N 5.770 120.130 114.554 -0.323 0.000 2.733 31 T HA 0.273 4.626 4.350 0.004 0.000 0.294 31 T C -0.291 174.258 174.700 -0.253 0.000 0.956 31 T CA -0.137 61.872 62.100 -0.151 0.000 0.987 31 T CB 0.012 68.871 68.868 -0.015 0.000 0.920 31 T HN 0.224 nan 8.240 nan 0.000 0.470 32 Y N 3.716 124.011 120.300 -0.008 0.000 2.826 32 Y HA 0.322 4.875 4.550 0.004 0.000 0.371 32 Y C 0.279 176.242 175.900 0.105 0.000 1.252 32 Y CA -0.678 57.484 58.100 0.104 0.000 1.813 32 Y CB 0.117 38.690 38.460 0.188 0.000 1.913 32 Y HN 0.328 nan 8.280 nan 0.000 0.447 33 L N 2.195 123.363 121.223 -0.093 0.000 2.322 33 L HA 0.514 4.857 4.340 0.004 0.000 0.281 33 L C -1.656 175.004 176.870 -0.350 0.000 1.014 33 L CA -0.718 53.922 54.840 -0.333 0.000 0.815 33 L CB 1.067 42.624 42.059 -0.837 0.000 1.247 33 L HN 0.235 nan 8.230 nan 0.000 0.421 34 Y N 2.776 122.848 120.300 -0.381 0.000 2.512 34 Y HA 0.446 4.999 4.550 0.004 0.000 0.348 34 Y C -0.940 174.699 175.900 -0.435 0.000 0.990 34 Y CA -0.602 57.322 58.100 -0.293 0.000 1.033 34 Y CB 1.841 40.199 38.460 -0.169 0.000 1.259 34 Y HN 0.540 nan 8.280 nan 0.000 0.461 35 W N 1.963 123.203 121.300 -0.100 0.000 2.702 35 W HA 0.646 5.309 4.660 0.004 0.000 0.331 35 W C -1.486 174.871 176.519 -0.269 0.000 1.049 35 W CA -0.725 56.598 57.345 -0.038 0.000 1.230 35 W CB 1.321 30.792 29.460 0.018 0.000 1.408 35 W HN 0.338 nan 8.180 nan 0.000 0.492 36 Y N 2.795 123.341 120.300 0.410 0.000 2.485 36 Y HA 0.597 5.150 4.550 0.004 0.000 0.345 36 Y C -0.455 175.485 175.900 0.067 0.000 0.998 36 Y CA -1.337 56.871 58.100 0.180 0.000 1.059 36 Y CB 1.611 40.175 38.460 0.174 0.000 1.234 36 Y HN 0.140 nan 8.280 nan 0.000 0.461 37 L N 3.010 124.123 121.223 -0.183 0.000 2.322 37 L HA 0.492 4.834 4.340 0.004 0.000 0.281 37 L C -0.809 175.923 176.870 -0.231 0.000 1.014 37 L CA -0.668 53.910 54.840 -0.436 0.000 0.815 37 L CB 1.705 43.351 42.059 -0.689 0.000 1.247 37 L HN 0.739 nan 8.230 nan 0.000 0.421 38 Q N 4.443 124.202 119.800 -0.068 0.000 2.425 38 Q HA 0.359 4.702 4.340 0.004 0.000 0.254 38 Q C -0.928 175.072 176.000 0.001 0.000 1.032 38 Q CA -0.532 55.300 55.803 0.047 0.000 0.798 38 Q CB 0.764 29.615 28.738 0.188 0.000 1.210 38 Q HN 0.613 nan 8.270 nan 0.000 0.491 39 K N 4.081 124.500 120.400 0.033 0.000 2.295 39 K HA 0.260 4.582 4.320 0.004 0.000 0.270 39 K C -2.255 174.364 176.600 0.032 0.000 1.011 39 K CA -1.670 54.633 56.287 0.028 0.000 0.953 39 K CB 0.346 32.881 32.500 0.059 0.000 0.956 39 K HN 0.475 nan 8.250 nan 0.000 0.477 40 P HA -0.106 nan 4.420 nan 0.000 0.262 40 P C 0.601 177.914 177.300 0.022 0.000 1.182 40 P CA 0.804 63.922 63.100 0.030 0.000 0.761 40 P CB 0.444 32.160 31.700 0.026 0.000 0.795 41 G N 1.959 110.773 108.800 0.023 0.000 2.205 41 G HA2 -0.237 3.726 3.960 0.004 0.000 0.261 41 G HA3 -0.237 3.726 3.960 0.004 0.000 0.261 41 G C 0.112 175.018 174.900 0.009 0.000 0.980 41 G CA -0.029 45.079 45.100 0.013 0.000 0.632 41 G HN 0.610 nan 8.290 nan 0.000 0.533 42 Q N 0.064 119.876 119.800 0.019 0.000 2.252 42 Q HA 0.677 5.019 4.340 0.004 0.000 0.256 42 Q C 0.091 176.103 176.000 0.019 0.000 1.020 42 Q CA -0.478 55.337 55.803 0.020 0.000 0.913 42 Q CB 1.439 30.201 28.738 0.040 0.000 1.286 42 Q HN 0.248 nan 8.270 nan 0.000 0.480 43 S N 1.494 117.203 115.700 0.014 0.000 2.614 43 S HA 0.283 4.755 4.470 0.004 0.000 0.265 43 S C -2.261 172.360 174.600 0.035 0.000 1.303 43 S CA -0.933 57.264 58.200 -0.005 0.000 1.000 43 S CB 0.073 63.264 63.200 -0.015 0.000 0.935 43 S HN 0.357 nan 8.310 nan 0.000 0.551 44 P HA 0.169 nan 4.420 nan 0.000 0.269 44 P C -0.662 176.726 177.300 0.146 0.000 1.215 44 P CA 0.037 63.144 63.100 0.012 0.000 0.780 44 P CB 0.296 31.890 31.700 -0.177 0.000 0.898 45 H N 0.871 120.031 119.070 0.150 0.000 2.851 45 H HA 0.410 4.969 4.556 0.004 0.000 0.372 45 H C -1.181 174.322 175.328 0.293 0.000 1.158 45 H CA -1.326 54.836 56.048 0.188 0.000 1.159 45 H CB 0.753 30.558 29.762 0.073 0.000 1.757 45 H HN 0.209 nan 8.280 nan 0.000 0.546 46 L N 2.699 124.122 121.223 0.334 0.000 2.462 46 L HA 0.050 4.393 4.340 0.004 0.000 0.272 46 L C 0.207 177.076 176.870 -0.002 0.000 1.166 46 L CA 0.174 55.040 54.840 0.044 0.000 0.880 46 L CB -0.005 42.119 42.059 0.109 0.000 1.142 46 L HN 0.761 nan 8.230 nan 0.000 0.473 47 L N 4.950 126.100 121.223 -0.121 0.000 2.349 47 L HA 0.296 4.639 4.340 0.004 0.000 0.200 47 L C -0.117 176.737 176.870 -0.028 0.000 1.064 47 L CA 0.176 54.955 54.840 -0.102 0.000 0.821 47 L CB 0.366 42.343 42.059 -0.136 0.000 1.027 47 L HN 0.472 nan 8.230 nan 0.000 0.476 48 I N -0.508 120.070 120.570 0.012 0.000 2.656 48 I HA 0.250 4.423 4.170 0.004 0.000 0.292 48 I C -1.110 174.962 176.117 -0.076 0.000 1.144 48 I CA -0.583 60.719 61.300 0.004 0.000 1.038 48 I CB 1.722 39.815 38.000 0.155 0.000 1.244 48 I HN 0.005 nan 8.210 nan 0.000 0.420 49 Y N 1.933 122.054 120.300 -0.299 0.000 2.570 49 Y HA 0.577 5.130 4.550 0.004 0.000 0.345 49 Y C 0.378 175.924 175.900 -0.590 0.000 1.014 49 Y CA -1.240 56.428 58.100 -0.719 0.000 1.063 49 Y CB 0.789 38.894 38.460 -0.592 0.000 1.272 49 Y HN 0.693 nan 8.280 nan 0.000 0.477 50 H N 2.495 121.077 119.070 -0.813 0.000 2.713 50 H HA -0.240 4.319 4.556 0.004 0.000 0.311 50 H C 0.678 175.737 175.328 -0.448 0.000 1.175 50 H CA 0.462 56.173 56.048 -0.561 0.000 1.143 50 H CB -0.683 28.865 29.762 -0.357 0.000 1.434 50 H HN 0.883 nan 8.280 nan 0.000 0.418 51 L N -1.759 119.281 121.223 -0.305 0.000 3.737 51 L HA -0.392 3.951 4.340 0.004 0.000 0.370 51 L C 1.115 177.936 176.870 -0.081 0.000 0.709 51 L CA 2.754 57.494 54.840 -0.167 0.000 2.983 51 L CB -1.470 40.531 42.059 -0.097 0.000 0.704 51 L HN 0.374 nan 8.230 nan 0.000 0.728 52 S N -1.081 114.522 115.700 -0.162 0.000 2.817 52 S HA 0.353 4.826 4.470 0.004 0.000 0.262 52 S C 0.154 174.625 174.600 -0.216 0.000 1.051 52 S CA -0.170 57.957 58.200 -0.123 0.000 1.185 52 S CB 0.311 63.463 63.200 -0.079 0.000 1.152 52 S HN 0.500 nan 8.310 nan 0.000 0.653 53 N N 2.077 120.510 118.700 -0.445 0.000 2.455 53 N HA 0.412 5.154 4.740 0.004 0.000 0.280 53 N C -0.970 174.233 175.510 -0.512 0.000 1.055 53 N CA -0.309 52.373 53.050 -0.613 0.000 0.961 53 N CB 0.919 38.689 38.487 -1.196 0.000 1.121 53 N HN 0.084 nan 8.380 nan 0.000 0.476 54 L N 1.689 122.785 121.223 -0.211 0.000 2.331 54 L HA 0.311 4.654 4.340 0.004 0.000 0.278 54 L C 0.965 177.884 176.870 0.081 0.000 1.106 54 L CA -0.225 54.586 54.840 -0.049 0.000 0.824 54 L CB 0.403 42.469 42.059 0.010 0.000 1.142 54 L HN 0.553 nan 8.230 nan 0.000 0.443 55 A N 2.547 125.448 122.820 0.136 0.000 2.425 55 A HA 0.299 4.622 4.320 0.004 0.000 0.242 55 A C 0.584 178.235 177.584 0.112 0.000 1.077 55 A CA -0.193 51.959 52.037 0.192 0.000 0.781 55 A CB 0.118 19.202 19.000 0.140 0.000 1.020 55 A HN 0.681 nan 8.150 nan 0.000 0.494 56 S N 0.440 116.196 115.700 0.094 0.000 2.563 56 S HA 0.363 4.835 4.470 0.004 0.000 0.294 56 S C 1.530 176.156 174.600 0.044 0.000 1.279 56 S CA 1.257 59.493 58.200 0.059 0.000 1.069 56 S CB -0.447 62.775 63.200 0.038 0.000 0.828 56 S HN 2.469 nan 8.310 nan 0.000 0.497 57 G N 2.939 111.762 108.800 0.039 0.000 2.184 57 G HA2 -0.242 3.721 3.960 0.004 0.000 0.264 57 G HA3 -0.242 3.721 3.960 0.004 0.000 0.264 57 G C 0.166 175.090 174.900 0.040 0.000 0.975 57 G CA 0.155 45.274 45.100 0.031 0.000 0.642 57 G HN 1.037 nan 8.290 nan 0.000 0.536 58 V N 2.605 122.545 119.914 0.044 0.000 2.555 58 V HA 0.379 4.502 4.120 0.004 0.000 0.286 58 V C -1.040 175.125 176.094 0.119 0.000 1.044 58 V CA -1.029 61.295 62.300 0.041 0.000 1.026 58 V CB 1.031 32.840 31.823 -0.023 0.000 0.981 58 V HN 0.189 nan 8.190 nan 0.000 0.480 59 P HA 0.128 nan 4.420 nan 0.000 0.269 59 P C 0.146 177.584 177.300 0.229 0.000 1.215 59 P CA -0.307 62.923 63.100 0.216 0.000 0.780 59 P CB 0.424 32.273 31.700 0.248 0.000 0.898 60 D N 0.875 121.343 120.400 0.114 0.000 2.378 60 D HA -0.124 4.519 4.640 0.004 0.000 0.227 60 D C 1.183 177.499 176.300 0.027 0.000 1.012 60 D CA 0.756 54.799 54.000 0.071 0.000 0.905 60 D CB -0.427 40.392 40.800 0.032 0.000 0.895 60 D HN 0.267 nan 8.370 nan 0.000 0.532 61 R N -0.594 119.899 120.500 -0.012 0.000 2.193 61 R HA 0.012 4.355 4.340 0.004 0.000 0.229 61 R C -0.000 176.115 176.300 -0.308 0.000 1.110 61 R CA 0.436 56.425 56.100 -0.184 0.000 0.988 61 R CB -0.304 29.821 30.300 -0.292 0.000 0.871 61 R HN 0.225 nan 8.270 nan 0.000 0.458 62 F N 0.711 120.632 119.950 -0.048 0.000 2.410 62 F HA 0.169 4.699 4.527 0.004 0.000 0.348 62 F C 0.728 176.479 175.800 -0.082 0.000 1.106 62 F CA -0.339 57.614 58.000 -0.079 0.000 1.163 62 F CB 1.356 40.325 39.000 -0.052 0.000 1.129 62 F HN -0.102 nan 8.300 nan 0.000 0.516 63 S N 1.182 116.902 115.700 0.034 0.000 2.607 63 S HA 0.828 5.300 4.470 0.004 0.000 0.273 63 S C -0.951 173.634 174.600 -0.025 0.000 1.148 63 S CA -0.827 57.373 58.200 0.000 0.000 0.833 63 S CB 1.946 65.131 63.200 -0.025 0.000 1.130 63 S HN 0.636 nan 8.310 nan 0.000 0.470 64 S N 0.293 115.999 115.700 0.010 0.000 2.537 64 S HA 0.842 5.314 4.470 0.004 0.000 0.270 64 S C -1.223 173.434 174.600 0.095 0.000 1.142 64 S CA -0.016 58.228 58.200 0.072 0.000 0.870 64 S CB 1.275 64.585 63.200 0.184 0.000 1.112 64 S HN 1.917 nan 8.310 nan 0.000 0.466 65 S N 1.897 117.687 115.700 0.150 0.000 2.607 65 S HA 1.019 5.491 4.470 0.004 0.000 0.273 65 S C -0.124 174.606 174.600 0.217 0.000 1.148 65 S CA -0.220 58.058 58.200 0.130 0.000 0.833 65 S CB 1.165 64.410 63.200 0.075 0.000 1.130 65 S HN 1.889 nan 8.310 nan 0.000 0.470 66 G N 0.453 109.365 108.800 0.186 0.000 2.316 66 G HA2 0.509 4.472 3.960 0.004 0.000 0.296 66 G HA3 0.509 4.472 3.960 0.004 0.000 0.296 66 G C -0.498 174.490 174.900 0.146 0.000 1.399 66 G CA -0.090 45.140 45.100 0.216 0.000 0.833 66 G HN 1.562 nan 8.290 nan 0.000 0.565 67 S N -1.049 114.679 115.700 0.047 0.000 2.552 67 S HA 0.608 5.080 4.470 0.004 0.000 0.271 67 S C 1.883 176.548 174.600 0.109 0.000 1.168 67 S CA 0.709 58.921 58.200 0.020 0.000 1.026 67 S CB 0.824 63.986 63.200 -0.062 0.000 1.120 67 S HN 1.945 nan 8.310 nan 0.000 0.514 68 G N -0.344 108.500 108.800 0.073 0.000 2.534 68 G HA2 0.079 4.042 3.960 0.004 0.000 0.217 68 G HA3 0.079 4.042 3.960 0.004 0.000 0.217 68 G C 1.129 176.117 174.900 0.147 0.000 1.128 68 G CA 1.100 46.293 45.100 0.155 0.000 0.784 68 G HN 1.007 nan 8.290 nan 0.000 0.542 69 T N -4.440 109.999 114.554 -0.192 0.000 2.986 69 T HA 0.240 4.592 4.350 0.004 0.000 0.264 69 T C -0.077 174.082 174.700 -0.902 0.000 0.964 69 T CA -0.213 61.665 62.100 -0.369 0.000 0.895 69 T CB 0.934 69.700 68.868 -0.171 0.000 1.163 69 T HN 0.023 nan 8.240 nan 0.000 0.517 70 D N 0.809 120.541 120.400 -1.114 0.000 2.863 70 D HA 0.539 5.182 4.640 0.004 0.000 0.245 70 D C -1.599 174.229 176.300 -0.786 0.000 1.211 70 D CA -0.274 53.210 54.000 -0.861 0.000 0.888 70 D CB 2.118 42.718 40.800 -0.334 0.000 1.483 70 D HN 0.225 nan 8.370 nan 0.000 0.533 71 F N -0.116 119.900 119.950 0.110 0.000 2.599 71 F HA 0.500 5.029 4.527 0.004 0.000 0.311 71 F C 0.178 176.147 175.800 0.281 0.000 1.076 71 F CA -0.751 57.359 58.000 0.184 0.000 0.937 71 F CB 2.242 41.347 39.000 0.174 0.000 1.282 71 F HN -0.095 nan 8.300 nan 0.000 0.460 72 T N 2.962 117.790 114.554 0.457 0.000 2.949 72 T HA 0.453 4.805 4.350 0.004 0.000 0.300 72 T C -1.407 173.374 174.700 0.135 0.000 0.988 72 T CA -0.380 61.877 62.100 0.261 0.000 0.993 72 T CB 1.455 70.390 68.868 0.112 0.000 0.984 72 T HN 0.530 nan 8.240 nan 0.000 0.442 73 L N 3.663 124.776 121.223 -0.183 0.000 2.292 73 L HA 0.670 5.012 4.340 0.004 0.000 0.284 73 L C 0.145 176.804 176.870 -0.353 0.000 1.065 73 L CA -0.280 54.235 54.840 -0.542 0.000 0.806 73 L CB 0.674 41.885 42.059 -1.413 0.000 1.175 73 L HN 0.603 nan 8.230 nan 0.000 0.431 74 R N 5.491 125.842 120.500 -0.249 0.000 2.494 74 R HA 0.666 5.009 4.340 0.004 0.000 0.305 74 R C -1.479 174.656 176.300 -0.275 0.000 0.959 74 R CA -0.594 55.374 56.100 -0.219 0.000 0.864 74 R CB 1.027 31.242 30.300 -0.141 0.000 1.159 74 R HN 0.767 nan 8.270 nan 0.000 0.446 75 I N 4.350 124.720 120.570 -0.334 0.000 2.382 75 I HA 0.129 4.302 4.170 0.004 0.000 0.285 75 I C 1.238 177.161 176.117 -0.323 0.000 1.007 75 I CA -0.491 60.523 61.300 -0.475 0.000 1.142 75 I CB 2.092 39.757 38.000 -0.557 0.000 1.289 75 I HN 0.841 nan 8.210 nan 0.000 0.453 76 S N 5.720 121.248 115.700 -0.287 0.000 2.368 76 S HA 0.028 4.501 4.470 0.004 0.000 0.224 76 S C 1.035 175.542 174.600 -0.155 0.000 1.029 76 S CA 0.602 58.693 58.200 -0.183 0.000 0.988 76 S CB 0.018 63.131 63.200 -0.144 0.000 0.838 76 S HN 0.681 nan 8.310 nan 0.000 0.462 77 R N 0.963 121.358 120.500 -0.174 0.000 2.734 77 R HA 0.456 4.799 4.340 0.004 0.000 0.268 77 R C -1.592 174.624 176.300 -0.138 0.000 1.785 77 R CA -0.314 55.709 56.100 -0.128 0.000 1.461 77 R CB 1.715 31.957 30.300 -0.097 0.000 1.308 77 R HN 0.102 nan 8.270 nan 0.000 0.586 78 V N 2.562 122.397 119.914 -0.133 0.000 2.617 78 V HA -0.081 4.042 4.120 0.004 0.000 0.304 78 V C 0.648 176.702 176.094 -0.067 0.000 1.040 78 V CA 0.875 63.108 62.300 -0.113 0.000 1.149 78 V CB 0.503 32.275 31.823 -0.085 0.000 0.914 78 V HN 0.591 nan 8.190 nan 0.000 0.487 79 E N 2.829 123.005 120.200 -0.039 0.000 2.263 79 E HA 0.573 4.926 4.350 0.004 0.000 0.264 79 E C 0.938 177.543 176.600 0.009 0.000 0.923 79 E CA -0.283 56.110 56.400 -0.012 0.000 0.802 79 E CB 1.776 31.480 29.700 0.006 0.000 1.228 79 E HN 0.629 nan 8.360 nan 0.000 0.417 80 A N 2.080 124.898 122.820 -0.004 0.000 1.917 80 A HA -0.298 4.024 4.320 0.004 0.000 0.219 80 A C 1.858 179.455 177.584 0.021 0.000 1.182 80 A CA 2.367 54.399 52.037 -0.009 0.000 0.633 80 A CB -0.850 18.132 19.000 -0.030 0.000 0.819 80 A HN 0.795 nan 8.150 nan 0.000 0.448 81 E N -0.110 120.114 120.200 0.041 0.000 2.333 81 E HA -0.178 4.175 4.350 0.004 0.000 0.198 81 E C 0.565 177.240 176.600 0.126 0.000 1.007 81 E CA 1.214 57.655 56.400 0.068 0.000 0.845 81 E CB -0.345 29.398 29.700 0.071 0.000 0.766 81 E HN 0.518 nan 8.360 nan 0.000 0.507 82 D N 1.293 121.791 120.400 0.163 0.000 2.363 82 D HA -0.033 4.610 4.640 0.004 0.000 0.220 82 D C 0.734 177.192 176.300 0.263 0.000 0.994 82 D CA 0.589 54.760 54.000 0.285 0.000 0.890 82 D CB -0.039 40.927 40.800 0.277 0.000 0.906 82 D HN 0.263 nan 8.370 nan 0.000 0.530 83 V N -1.558 118.445 119.914 0.149 0.000 2.963 83 V HA 0.629 4.751 4.120 0.004 0.000 0.306 83 V C 0.824 176.965 176.094 0.079 0.000 1.077 83 V CA 0.135 62.511 62.300 0.127 0.000 1.124 83 V CB 0.743 32.603 31.823 0.062 0.000 0.987 83 V HN 0.287 nan 8.190 nan 0.000 0.487 84 G N 2.771 111.613 108.800 0.070 0.000 2.362 84 G HA2 0.257 4.220 3.960 0.004 0.000 0.288 84 G HA3 0.257 4.220 3.960 0.004 0.000 0.288 84 G C -1.432 173.436 174.900 -0.053 0.000 1.305 84 G CA -0.628 44.455 45.100 -0.028 0.000 0.910 84 G HN 0.953 nan 8.290 nan 0.000 0.518 85 I N 0.636 121.117 120.570 -0.148 0.000 2.354 85 I HA 0.412 4.584 4.170 0.004 0.000 0.292 85 I C -0.864 175.030 176.117 -0.371 0.000 0.989 85 I CA -0.706 60.469 61.300 -0.209 0.000 1.188 85 I CB 1.445 39.293 38.000 -0.253 0.000 1.342 85 I HN 0.399 nan 8.210 nan 0.000 0.457 86 Y N 5.924 126.137 120.300 -0.144 0.000 2.341 86 Y HA 0.390 4.943 4.550 0.005 0.000 0.340 86 Y C -0.617 175.301 175.900 0.030 0.000 0.997 86 Y CA -0.291 57.824 58.100 0.026 0.000 1.149 86 Y CB 0.545 39.041 38.460 0.059 0.000 1.171 86 Y HN 0.346 nan 8.280 nan 0.000 0.494 87 Y N 2.197 122.767 120.300 0.449 0.000 2.352 87 Y HA 0.461 5.013 4.550 0.004 0.000 0.339 87 Y C 0.360 176.523 175.900 0.437 0.000 0.992 87 Y CA -1.398 56.947 58.100 0.408 0.000 1.100 87 Y CB 1.004 39.648 38.460 0.307 0.000 1.192 87 Y HN 0.688 nan 8.280 nan 0.000 0.458 88 c N 1.047 119.830 118.600 0.304 0.000 2.398 88 c HA 0.993 5.566 4.570 0.004 0.000 0.364 88 c C 0.159 174.272 174.090 0.039 0.000 1.219 88 c CA -0.649 55.565 56.329 -0.192 0.000 2.312 88 c CB 0.059 42.191 42.510 -0.631 0.000 2.428 88 c HN 1.022 nan 8.230 nan 0.000 0.564 89 A N 1.185 123.946 122.820 -0.099 0.000 2.604 89 A HA 0.789 5.111 4.320 0.004 0.000 0.295 89 A C -0.858 176.633 177.584 -0.155 0.000 1.067 89 A CA -0.583 51.340 52.037 -0.190 0.000 0.683 89 A CB 0.809 19.653 19.000 -0.261 0.000 1.281 89 A HN 1.439 nan 8.150 nan 0.000 0.407 90 H N -0.138 118.811 119.070 -0.202 0.000 2.595 90 H HA 0.811 5.369 4.556 0.004 0.000 0.346 90 H C -0.455 174.800 175.328 -0.121 0.000 1.181 90 H CA -0.675 55.322 56.048 -0.085 0.000 1.242 90 H CB 1.283 31.003 29.762 -0.071 0.000 1.652 90 H HN 0.444 nan 8.280 nan 0.000 0.548 91 N N 2.081 120.863 118.700 0.137 0.000 2.672 91 N HA 0.077 4.820 4.740 0.004 0.000 0.295 91 N C -0.492 175.038 175.510 0.033 0.000 1.924 91 N CA 0.123 53.170 53.050 -0.005 0.000 0.851 91 N CB 0.472 38.925 38.487 -0.058 0.000 1.281 91 N HN 0.561 nan 8.380 nan 0.000 0.494 92 V N -1.845 118.185 119.914 0.194 0.000 3.556 92 V HA 0.476 4.599 4.120 0.004 0.000 0.287 92 V C 0.234 176.313 176.094 -0.025 0.000 1.422 92 V CA 0.340 62.631 62.300 -0.015 0.000 1.038 92 V CB -0.683 31.148 31.823 0.012 0.000 0.850 92 V HN 0.452 nan 8.190 nan 0.000 0.437 93 E N 0.093 120.334 120.200 0.067 0.000 2.417 93 E HA 0.495 4.847 4.350 0.004 0.000 0.280 93 E C -1.821 174.830 176.600 0.084 0.000 1.112 93 E CA -1.067 55.354 56.400 0.035 0.000 0.863 93 E CB 1.082 30.777 29.700 -0.008 0.000 1.346 93 E HN 0.187 nan 8.360 nan 0.000 0.443 94 L N 1.185 122.424 121.223 0.026 0.000 2.334 94 L HA 0.590 4.933 4.340 0.004 0.000 0.275 94 L C -1.964 174.923 176.870 0.028 0.000 1.036 94 L CA -2.106 52.744 54.840 0.017 0.000 0.807 94 L CB 1.122 43.173 42.059 -0.013 0.000 1.231 94 L HN 0.533 nan 8.230 nan 0.000 0.438 95 P HA 0.193 nan 4.420 nan 0.000 0.275 95 P C -1.049 176.266 177.300 0.025 0.000 1.228 95 P CA -0.509 62.604 63.100 0.021 0.000 0.786 95 P CB 0.652 32.367 31.700 0.025 0.000 0.927 96 R N 1.041 121.485 120.500 -0.094 0.000 2.442 96 R HA 0.385 4.727 4.340 0.004 0.000 0.291 96 R C 0.549 176.667 176.300 -0.303 0.000 1.069 96 R CA 0.042 55.942 56.100 -0.334 0.000 1.022 96 R CB 0.186 30.274 30.300 -0.354 0.000 0.976 96 R HN 0.583 nan 8.270 nan 0.000 0.443 97 T N -0.337 113.937 114.554 -0.466 0.000 2.906 97 T HA 0.639 4.991 4.350 0.004 0.000 0.295 97 T C -0.572 173.847 174.700 -0.468 0.000 1.061 97 T CA -0.788 61.184 62.100 -0.213 0.000 1.000 97 T CB 1.161 70.084 68.868 0.091 0.000 1.103 97 T HN 0.282 nan 8.240 nan 0.000 0.486 98 F N 0.170 120.114 119.950 -0.010 0.000 2.561 98 F HA 0.706 5.235 4.527 0.005 0.000 0.321 98 F C 1.155 177.013 175.800 0.096 0.000 1.065 98 F CA -0.771 57.240 58.000 0.019 0.000 0.934 98 F CB 1.784 40.749 39.000 -0.059 0.000 1.215 98 F HN 1.018 nan 8.300 nan 0.000 0.471 99 G N 0.066 109.059 108.800 0.323 0.000 2.636 99 G HA2 0.365 4.328 3.960 0.004 0.000 0.246 99 G HA3 0.365 4.328 3.960 0.004 0.000 0.246 99 G C 0.951 176.060 174.900 0.349 0.000 1.216 99 G CA -0.212 45.053 45.100 0.275 0.000 0.854 99 G HN 0.971 nan 8.290 nan 0.000 0.572 100 G N -1.090 107.847 108.800 0.228 0.000 2.776 100 G HA2 0.474 4.436 3.960 0.004 0.000 0.209 100 G HA3 0.474 4.436 3.960 0.004 0.000 0.209 100 G C 0.977 175.959 174.900 0.137 0.000 1.145 100 G CA 0.901 46.121 45.100 0.200 0.000 0.791 100 G HN 1.965 nan 8.290 nan 0.000 0.530 101 G N -1.582 107.228 108.800 0.017 0.000 2.785 101 G HA2 0.107 4.070 3.960 0.004 0.000 0.686 101 G HA3 0.107 4.070 3.960 0.004 0.000 0.686 101 G C -0.535 174.237 174.900 -0.214 0.000 1.155 101 G CA -0.394 44.439 45.100 -0.444 0.000 0.760 101 G HN 0.552 nan 8.290 nan 0.000 0.624 102 T N 2.849 117.328 114.554 -0.126 0.000 2.786 102 T HA 0.479 4.832 4.350 0.004 0.000 0.283 102 T C 0.411 175.125 174.700 0.025 0.000 0.992 102 T CA -0.586 61.494 62.100 -0.033 0.000 0.954 102 T CB 1.546 70.459 68.868 0.076 0.000 0.934 102 T HN 0.670 nan 8.240 nan 0.000 0.440 103 K N 3.332 123.740 120.400 0.013 0.000 2.339 103 K HA 0.307 4.630 4.320 0.004 0.000 0.286 103 K C -0.514 176.212 176.600 0.210 0.000 1.050 103 K CA -0.668 55.699 56.287 0.134 0.000 0.956 103 K CB 0.428 33.058 32.500 0.217 0.000 0.990 103 K HN 0.373 nan 8.250 nan 0.000 0.475 104 L N 4.207 125.575 121.223 0.242 0.000 2.276 104 L HA 0.266 4.608 4.340 0.004 0.000 0.286 104 L C -0.558 176.422 176.870 0.183 0.000 1.061 104 L CA 0.318 55.283 54.840 0.208 0.000 0.807 104 L CB 1.151 43.371 42.059 0.267 0.000 1.177 104 L HN 0.678 nan 8.230 nan 0.000 0.429 105 E N 5.185 125.481 120.200 0.160 0.000 2.187 105 E HA 0.478 4.831 4.350 0.004 0.000 0.268 105 E C -1.330 175.348 176.600 0.130 0.000 0.896 105 E CA -0.662 55.838 56.400 0.167 0.000 0.766 105 E CB 1.367 31.177 29.700 0.184 0.000 1.142 105 E HN 0.678 nan 8.360 nan 0.000 0.408 106 I N 3.644 124.287 120.570 0.122 0.000 2.493 106 I HA 0.319 4.491 4.170 0.004 0.000 0.298 106 I C -0.034 176.128 176.117 0.074 0.000 0.998 106 I CA -0.838 60.498 61.300 0.061 0.000 1.137 106 I CB 1.773 39.774 38.000 0.000 0.000 1.310 106 I HN 0.341 nan 8.210 nan 0.000 0.445 107 K N 6.880 127.294 120.400 0.025 0.000 2.185 107 K HA 0.589 4.911 4.320 0.004 0.000 0.269 107 K C -0.812 175.668 176.600 -0.200 0.000 0.987 107 K CA -0.535 55.754 56.287 0.004 0.000 0.865 107 K CB 1.414 33.971 32.500 0.096 0.000 1.090 107 K HN 0.723 nan 8.250 nan 0.000 0.450 108 R N 1.420 121.597 120.500 -0.538 0.000 2.885 108 R HA 0.633 4.975 4.340 0.004 0.000 0.260 108 R C -1.082 175.025 176.300 -0.323 0.000 1.107 108 R CA -1.071 54.770 56.100 -0.432 0.000 0.978 108 R CB 0.589 30.602 30.300 -0.478 0.000 1.227 108 R HN 0.426 nan 8.270 nan 0.000 0.473 109 A N 1.162 123.896 122.820 -0.144 0.000 2.498 109 A HA 0.168 4.491 4.320 0.004 0.000 0.239 109 A C -0.590 177.069 177.584 0.126 0.000 1.068 109 A CA -0.199 51.842 52.037 0.007 0.000 0.766 109 A CB -0.232 18.777 19.000 0.014 0.000 1.003 109 A HN 0.648 nan 8.150 nan 0.000 0.497 110 D N 0.569 121.122 120.400 0.255 0.000 2.506 110 D HA 0.401 5.044 4.640 0.004 0.000 0.234 110 D C 0.183 176.657 176.300 0.290 0.000 1.143 110 D CA 1.651 55.872 54.000 0.368 0.000 0.871 110 D CB 0.716 41.673 40.800 0.263 0.000 1.190 110 D HN 0.784 nan 8.370 nan 0.000 0.459 111 A N 0.841 123.884 122.820 0.371 0.000 2.459 111 A HA 0.676 4.999 4.320 0.004 0.000 0.296 111 A C -0.549 177.200 177.584 0.274 0.000 1.039 111 A CA -0.659 51.538 52.037 0.266 0.000 0.698 111 A CB 1.500 20.627 19.000 0.211 0.000 1.261 111 A HN 0.552 nan 8.150 nan 0.000 0.405 112 A N 3.470 126.405 122.820 0.191 0.000 2.340 112 A HA 0.774 5.097 4.320 0.004 0.000 0.268 112 A C -2.298 175.333 177.584 0.078 0.000 1.100 112 A CA -1.403 50.712 52.037 0.131 0.000 0.803 112 A CB -0.246 18.823 19.000 0.115 0.000 1.043 112 A HN 0.597 nan 8.150 nan 0.000 0.488 113 P HA 0.203 nan 4.420 nan 0.000 0.275 113 P C -0.533 176.801 177.300 0.057 0.000 1.228 113 P CA 0.060 63.202 63.100 0.069 0.000 0.786 113 P CB 0.625 32.273 31.700 -0.086 0.000 0.927 114 T N 1.865 116.473 114.554 0.090 0.000 2.733 114 T HA 0.301 4.653 4.350 0.004 0.000 0.294 114 T C 0.141 174.888 174.700 0.079 0.000 0.956 114 T CA -0.311 61.831 62.100 0.070 0.000 0.987 114 T CB 0.282 69.196 68.868 0.076 0.000 0.920 114 T HN 0.083 nan 8.240 nan 0.000 0.470 115 V N 3.610 123.547 119.914 0.038 0.000 2.427 115 V HA 0.570 4.693 4.120 0.004 0.000 0.286 115 V C 0.116 176.214 176.094 0.006 0.000 1.034 115 V CA -0.575 61.738 62.300 0.021 0.000 0.893 115 V CB 1.724 33.522 31.823 -0.042 0.000 0.982 115 V HN 0.916 nan 8.190 nan 0.000 0.452 116 S N 4.822 120.534 115.700 0.020 0.000 2.557 116 S HA 0.665 5.138 4.470 0.004 0.000 0.291 116 S C -0.670 173.774 174.600 -0.260 0.000 1.116 116 S CA -0.383 57.744 58.200 -0.122 0.000 0.992 116 S CB 1.820 65.035 63.200 0.026 0.000 1.028 116 S HN 0.668 nan 8.310 nan 0.000 0.484 117 I N 2.865 123.189 120.570 -0.411 0.000 2.493 117 I HA 0.658 4.830 4.170 0.004 0.000 0.298 117 I C -1.836 173.922 176.117 -0.599 0.000 0.998 117 I CA -1.008 60.135 61.300 -0.262 0.000 1.137 117 I CB 0.901 38.936 38.000 0.059 0.000 1.310 117 I HN 0.553 nan 8.210 nan 0.000 0.445 118 F N 6.978 126.878 119.950 -0.083 0.000 2.536 118 F HA 0.519 5.047 4.527 0.002 0.000 0.322 118 F C -2.318 173.271 175.800 -0.352 0.000 1.144 118 F CA -2.108 55.751 58.000 -0.237 0.000 0.924 118 F CB 1.411 40.264 39.000 -0.245 0.000 1.181 118 F HN 0.253 nan 8.300 nan 0.000 0.438 119 P HA 0.234 nan 4.420 nan 0.000 0.274 119 P C -2.589 174.506 177.300 -0.343 0.000 1.246 119 P CA -1.373 61.277 63.100 -0.750 0.000 0.795 119 P CB 0.049 31.202 31.700 -0.912 0.000 1.006 120 P HA -0.018 nan 4.420 nan 0.000 0.265 120 P C 0.028 177.187 177.300 -0.235 0.000 1.187 120 P CA 0.432 63.307 63.100 -0.375 0.000 0.766 120 P CB 0.040 31.344 31.700 -0.660 0.000 0.820 121 S N 1.007 116.607 115.700 -0.167 0.000 2.603 121 S HA 0.118 4.590 4.470 0.004 0.000 0.268 121 S C 1.400 175.949 174.600 -0.085 0.000 1.317 121 S CA 0.078 58.214 58.200 -0.106 0.000 1.012 121 S CB 0.485 63.633 63.200 -0.087 0.000 0.926 121 S HN 0.458 nan 8.310 nan 0.000 0.539 122 S N 1.635 117.306 115.700 -0.048 0.000 2.359 122 S HA -0.205 4.267 4.470 0.004 0.000 0.224 122 S C 1.470 176.053 174.600 -0.029 0.000 1.035 122 S CA 1.355 59.540 58.200 -0.025 0.000 1.018 122 S CB -0.966 62.228 63.200 -0.009 0.000 0.876 122 S HN 0.828 nan 8.310 nan 0.000 0.448 123 E N 1.577 121.757 120.200 -0.034 0.000 2.086 123 E HA -0.256 4.097 4.350 0.004 0.000 0.205 123 E C 2.277 178.853 176.600 -0.040 0.000 1.027 123 E CA 1.787 58.167 56.400 -0.033 0.000 0.830 123 E CB -0.391 29.287 29.700 -0.036 0.000 0.751 123 E HN 0.694 nan 8.360 nan 0.000 0.456 124 Q N 0.048 119.813 119.800 -0.060 0.000 2.124 124 Q HA -0.158 4.185 4.340 0.004 0.000 0.202 124 Q C 2.171 178.134 176.000 -0.061 0.000 0.977 124 Q CA 1.034 56.795 55.803 -0.069 0.000 0.850 124 Q CB -0.047 28.630 28.738 -0.102 0.000 0.901 124 Q HN 0.316 nan 8.270 nan 0.000 0.429 125 L N -0.193 120.995 121.223 -0.058 0.000 2.083 125 L HA -0.181 4.162 4.340 0.004 0.000 0.209 125 L C 2.417 179.283 176.870 -0.008 0.000 1.083 125 L CA 1.480 56.301 54.840 -0.031 0.000 0.752 125 L CB -0.618 41.441 42.059 -0.000 0.000 0.899 125 L HN 0.228 nan 8.230 nan 0.000 0.433 126 T N -0.700 113.849 114.554 -0.008 0.000 2.778 126 T HA -0.209 4.144 4.350 0.004 0.000 0.269 126 T C 2.009 176.705 174.700 -0.007 0.000 1.050 126 T CA 1.663 63.761 62.100 -0.004 0.000 1.137 126 T CB -0.366 68.499 68.868 -0.006 0.000 0.860 126 T HN 0.567 nan 8.240 nan 0.000 0.468 127 S N 0.481 116.172 115.700 -0.016 0.000 2.507 127 S HA 0.216 4.688 4.470 0.004 0.000 0.235 127 S C 1.974 176.567 174.600 -0.012 0.000 0.988 127 S CA 0.892 59.083 58.200 -0.016 0.000 0.944 127 S CB -0.494 62.691 63.200 -0.025 0.000 0.762 127 S HN 0.810 nan 8.310 nan 0.000 0.526 128 G N -0.229 108.566 108.800 -0.009 0.000 2.194 128 G HA2 -0.042 3.921 3.960 0.004 0.000 0.236 128 G HA3 -0.042 3.921 3.960 0.004 0.000 0.236 128 G C 0.292 175.187 174.900 -0.008 0.000 0.987 128 G CA -0.180 44.919 45.100 -0.002 0.000 0.635 128 G HN 1.178 nan 8.290 nan 0.000 0.520 129 G N -0.736 108.048 108.800 -0.027 0.000 2.511 129 G HA2 0.898 4.860 3.960 0.004 0.000 0.318 129 G HA3 0.898 4.860 3.960 0.004 0.000 0.318 129 G C -0.504 174.344 174.900 -0.086 0.000 1.210 129 G CA -0.028 45.045 45.100 -0.046 0.000 0.969 129 G HN 1.653 nan 8.290 nan 0.000 0.484 130 A N 0.300 123.046 122.820 -0.123 0.000 2.442 130 A HA 0.713 5.036 4.320 0.004 0.000 0.284 130 A C -0.476 176.956 177.584 -0.254 0.000 1.058 130 A CA -0.452 51.435 52.037 -0.249 0.000 0.738 130 A CB 1.481 20.293 19.000 -0.314 0.000 1.242 130 A HN 0.727 nan 8.150 nan 0.000 0.421 131 S N 1.143 116.684 115.700 -0.265 0.000 2.456 131 S HA 0.578 5.050 4.470 0.004 0.000 0.316 131 S C -0.273 174.183 174.600 -0.240 0.000 1.089 131 S CA -0.438 57.629 58.200 -0.221 0.000 1.101 131 S CB 1.269 64.377 63.200 -0.153 0.000 0.995 131 S HN 0.695 nan 8.310 nan 0.000 0.468 132 V N 4.095 123.863 119.914 -0.243 0.000 2.398 132 V HA 0.562 4.685 4.120 0.004 0.000 0.286 132 V C -0.272 175.818 176.094 -0.006 0.000 1.026 132 V CA -0.683 61.549 62.300 -0.113 0.000 0.868 132 V CB 1.405 33.184 31.823 -0.073 0.000 0.982 132 V HN 0.613 nan 8.190 nan 0.000 0.443 133 V N 3.731 123.738 119.914 0.155 0.000 2.540 133 V HA 0.446 4.569 4.120 0.004 0.000 0.302 133 V C -0.356 175.864 176.094 0.211 0.000 1.035 133 V CA -0.463 61.919 62.300 0.137 0.000 0.873 133 V CB 1.885 33.635 31.823 -0.122 0.000 0.992 133 V HN 1.021 nan 8.190 nan 0.000 0.428 134 c N 6.417 125.149 118.600 0.220 0.000 2.340 134 c HA 0.751 5.324 4.570 0.004 0.000 0.323 134 c C -0.740 173.390 174.090 0.065 0.000 1.260 134 c CA -0.628 55.734 56.329 0.056 0.000 1.464 134 c CB -0.120 42.338 42.510 -0.088 0.000 2.156 134 c HN 0.658 nan 8.230 nan 0.000 0.476 135 F N 5.880 125.936 119.950 0.177 0.000 2.404 135 F HA 0.645 5.175 4.527 0.004 0.000 0.339 135 F C -0.013 175.820 175.800 0.056 0.000 1.105 135 F CA -1.136 56.936 58.000 0.121 0.000 1.087 135 F CB 1.192 40.297 39.000 0.176 0.000 1.143 135 F HN 0.256 nan 8.300 nan 0.000 0.491 136 L N 4.626 125.996 121.223 0.245 0.000 2.384 136 L HA 0.390 4.732 4.340 0.004 0.000 0.261 136 L C -0.541 176.509 176.870 0.300 0.000 1.024 136 L CA -0.389 54.547 54.840 0.159 0.000 0.899 136 L CB 0.295 42.349 42.059 -0.010 0.000 1.243 136 L HN 0.389 nan 8.230 nan 0.000 0.449 137 N N 1.975 120.815 118.700 0.234 0.000 2.443 137 N HA 0.361 5.104 4.740 0.004 0.000 0.295 137 N C -0.176 175.424 175.510 0.151 0.000 1.076 137 N CA -0.668 52.474 53.050 0.155 0.000 0.919 137 N CB 1.085 39.618 38.487 0.077 0.000 1.176 137 N HN 0.374 nan 8.380 nan 0.000 0.487 138 N N -0.168 118.538 118.700 0.010 0.000 2.726 138 N HA -0.204 4.539 4.740 0.004 0.000 0.253 138 N C -1.288 174.262 175.510 0.066 0.000 1.059 138 N CA 0.579 53.614 53.050 -0.026 0.000 0.701 138 N CB -1.637 36.855 38.487 0.007 0.000 0.899 138 N HN 0.483 nan 8.380 nan 0.000 0.548 139 F N -1.927 118.057 119.950 0.057 0.000 2.541 139 F HA 0.850 5.380 4.527 0.004 0.000 0.331 139 F C -0.252 175.706 175.800 0.264 0.000 1.057 139 F CA -1.464 56.547 58.000 0.017 0.000 0.975 139 F CB 1.243 40.052 39.000 -0.318 0.000 1.246 139 F HN 0.023 nan 8.300 nan 0.000 0.484 140 Y N 2.110 122.658 120.300 0.413 0.000 2.436 140 Y HA 0.481 5.033 4.550 0.004 0.000 0.327 140 Y C -2.979 173.243 175.900 0.537 0.000 1.138 140 Y CA -2.307 56.062 58.100 0.449 0.000 1.042 140 Y CB 2.330 40.952 38.460 0.270 0.000 1.302 140 Y HN 0.516 nan 8.280 nan 0.000 0.439 141 P HA 0.146 nan 4.420 nan 0.000 0.277 141 P C -0.085 177.227 177.300 0.019 0.000 1.271 141 P CA -0.195 62.531 63.100 -0.622 0.000 0.795 141 P CB 1.378 32.811 31.700 -0.446 0.000 1.101 142 K N -0.355 119.846 120.400 -0.331 0.000 2.209 142 K HA -0.104 4.218 4.320 0.004 0.000 0.204 142 K C -0.291 176.442 176.600 0.221 0.000 1.048 142 K CA 1.023 57.141 56.287 -0.283 0.000 0.940 142 K CB -0.503 31.407 32.500 -0.982 0.000 0.729 142 K HN 0.481 nan 8.250 nan 0.000 0.451 143 D N 0.589 121.028 120.400 0.065 0.000 2.390 143 D HA 0.254 4.897 4.640 0.004 0.000 0.249 143 D C -0.359 176.067 176.300 0.210 0.000 1.144 143 D CA 0.400 54.447 54.000 0.079 0.000 0.880 143 D CB 1.266 42.038 40.800 -0.047 0.000 1.182 143 D HN 0.129 nan 8.370 nan 0.000 0.451 144 I N 1.134 121.843 120.570 0.232 0.000 2.828 144 I HA 0.234 4.407 4.170 0.004 0.000 0.295 144 I C -1.812 174.388 176.117 0.138 0.000 1.459 144 I CA -0.655 60.709 61.300 0.106 0.000 1.015 144 I CB 1.738 39.586 38.000 -0.255 0.000 1.345 144 I HN 0.296 nan 8.210 nan 0.000 0.449 145 N N 4.406 123.126 118.700 0.033 0.000 2.269 145 N HA 0.618 5.361 4.740 0.004 0.000 0.304 145 N C -1.786 173.702 175.510 -0.036 0.000 1.072 145 N CA -0.376 52.697 53.050 0.038 0.000 0.802 145 N CB 3.043 41.545 38.487 0.026 0.000 1.348 145 N HN 0.294 nan 8.380 nan 0.000 0.484 146 V N 1.815 121.712 119.914 -0.028 0.000 2.735 146 V HA 0.486 4.609 4.120 0.004 0.000 0.310 146 V C -0.995 175.048 176.094 -0.084 0.000 1.061 146 V CA -0.575 61.657 62.300 -0.114 0.000 0.913 146 V CB 2.010 33.738 31.823 -0.158 0.000 1.005 146 V HN 0.613 nan 8.190 nan 0.000 0.428 147 K N 5.003 125.299 120.400 -0.175 0.000 2.443 147 K HA 0.497 4.820 4.320 0.004 0.000 0.252 147 K C -1.961 174.517 176.600 -0.204 0.000 0.933 147 K CA -0.567 55.665 56.287 -0.092 0.000 0.792 147 K CB 1.550 34.015 32.500 -0.058 0.000 1.185 147 K HN 0.687 nan 8.250 nan 0.000 0.425 148 W N 3.230 124.529 121.300 -0.002 0.000 2.469 148 W HA 0.439 5.101 4.660 0.003 0.000 0.320 148 W C -0.324 176.181 176.519 -0.024 0.000 1.086 148 W CA -0.492 56.853 57.345 -0.000 0.000 1.211 148 W CB 1.576 31.048 29.460 0.021 0.000 1.298 148 W HN 0.263 nan 8.180 nan 0.000 0.525 149 K N 3.831 124.346 120.400 0.190 0.000 2.443 149 K HA 0.576 4.899 4.320 0.004 0.000 0.252 149 K C -1.011 175.590 176.600 0.001 0.000 0.933 149 K CA -0.749 55.572 56.287 0.057 0.000 0.792 149 K CB 2.076 34.564 32.500 -0.019 0.000 1.185 149 K HN 0.337 nan 8.250 nan 0.000 0.425 150 I N 2.656 123.158 120.570 -0.113 0.000 2.362 150 I HA 0.142 4.315 4.170 0.004 0.000 0.289 150 I C -0.582 175.339 176.117 -0.327 0.000 0.994 150 I CA -0.658 60.445 61.300 -0.329 0.000 1.158 150 I CB 1.565 39.310 38.000 -0.423 0.000 1.315 150 I HN 0.646 nan 8.210 nan 0.000 0.451 151 D N 5.638 125.841 120.400 -0.328 0.000 2.704 151 D HA -0.200 4.443 4.640 0.004 0.000 0.232 151 D C 1.258 177.478 176.300 -0.133 0.000 1.183 151 D CA 1.622 55.505 54.000 -0.195 0.000 0.647 151 D CB -0.862 39.867 40.800 -0.118 0.000 1.013 151 D HN 1.148 nan 8.370 nan 0.000 0.415 152 G N -0.980 107.746 108.800 -0.123 0.000 2.196 152 G HA2 -0.346 3.616 3.960 0.004 0.000 0.268 152 G HA3 -0.346 3.616 3.960 0.004 0.000 0.268 152 G C 0.375 175.235 174.900 -0.066 0.000 0.975 152 G CA 0.705 45.756 45.100 -0.082 0.000 0.648 152 G HN 0.630 nan 8.290 nan 0.000 0.538 153 S N 0.435 116.086 115.700 -0.081 0.000 2.437 153 S HA 0.495 4.967 4.470 0.004 0.000 0.305 153 S C 0.045 174.620 174.600 -0.041 0.000 1.109 153 S CA -0.608 57.556 58.200 -0.060 0.000 1.099 153 S CB 2.105 65.263 63.200 -0.070 0.000 1.004 153 S HN 0.455 nan 8.310 nan 0.000 0.475 154 E N 1.730 121.923 120.200 -0.012 0.000 2.414 154 E HA 0.061 4.413 4.350 0.004 0.000 0.263 154 E C -0.097 176.520 176.600 0.029 0.000 1.000 154 E CA -0.068 56.345 56.400 0.022 0.000 0.914 154 E CB 0.466 30.181 29.700 0.025 0.000 0.948 154 E HN 0.353 nan 8.360 nan 0.000 0.444 155 R N 2.950 123.495 120.500 0.075 0.000 2.393 155 R HA 0.138 4.480 4.340 0.004 0.000 0.315 155 R C -0.036 176.315 176.300 0.085 0.000 0.952 155 R CA 0.003 56.138 56.100 0.059 0.000 0.842 155 R CB 0.898 31.233 30.300 0.059 0.000 1.163 155 R HN 0.578 nan 8.270 nan 0.000 0.450 156 Q N 1.946 121.777 119.800 0.051 0.000 2.280 156 Q HA 0.231 4.574 4.340 0.004 0.000 0.244 156 Q C -0.405 175.617 176.000 0.037 0.000 0.847 156 Q CA 0.015 55.853 55.803 0.059 0.000 0.945 156 Q CB 0.765 29.533 28.738 0.051 0.000 1.115 156 Q HN 0.625 nan 8.270 nan 0.000 0.513 157 N N 0.293 119.002 118.700 0.014 0.000 2.518 157 N HA 0.312 5.054 4.740 0.004 0.000 0.283 157 N C 0.349 175.841 175.510 -0.030 0.000 1.119 157 N CA 0.324 53.374 53.050 0.001 0.000 0.983 157 N CB 1.148 39.637 38.487 0.002 0.000 1.139 157 N HN 0.239 nan 8.380 nan 0.000 0.465 158 G N 0.266 109.046 108.800 -0.032 0.000 2.141 158 G HA2 -0.239 3.724 3.960 0.004 0.000 0.242 158 G HA3 -0.239 3.724 3.960 0.004 0.000 0.242 158 G C -0.251 174.582 174.900 -0.112 0.000 0.982 158 G CA -0.337 44.723 45.100 -0.067 0.000 0.662 158 G HN 0.429 nan 8.290 nan 0.000 0.527 159 V N 1.267 121.138 119.914 -0.072 0.000 2.398 159 V HA 0.739 4.861 4.120 0.004 0.000 0.286 159 V C 0.469 176.584 176.094 0.034 0.000 1.026 159 V CA -0.587 61.681 62.300 -0.054 0.000 0.868 159 V CB 1.719 33.565 31.823 0.039 0.000 0.982 159 V HN 0.298 nan 8.190 nan 0.000 0.443 160 L N 5.103 126.354 121.223 0.047 0.000 2.385 160 L HA 0.581 4.924 4.340 0.004 0.000 0.273 160 L C -0.448 176.493 176.870 0.119 0.000 0.990 160 L CA -0.401 54.490 54.840 0.085 0.000 0.821 160 L CB 2.173 44.267 42.059 0.059 0.000 1.279 160 L HN 0.676 nan 8.230 nan 0.000 0.412 161 N N 1.039 119.829 118.700 0.150 0.000 2.319 161 N HA 0.614 5.356 4.740 0.004 0.000 0.305 161 N C -1.254 174.360 175.510 0.173 0.000 1.103 161 N CA -0.605 52.513 53.050 0.113 0.000 0.815 161 N CB 2.304 40.834 38.487 0.073 0.000 1.288 161 N HN 0.346 nan 8.380 nan 0.000 0.493 162 S N 0.730 116.482 115.700 0.086 0.000 2.575 162 S HA 0.403 4.876 4.470 0.004 0.000 0.278 162 S C -1.696 172.997 174.600 0.156 0.000 1.139 162 S CA -0.671 57.654 58.200 0.208 0.000 0.954 162 S CB 0.740 64.031 63.200 0.151 0.000 1.054 162 S HN 0.476 nan 8.310 nan 0.000 0.483 163 W N 3.550 124.928 121.300 0.129 0.000 2.496 163 W HA 0.325 4.989 4.660 0.006 0.000 0.327 163 W C 0.738 177.330 176.519 0.121 0.000 1.086 163 W CA -0.711 56.721 57.345 0.146 0.000 1.222 163 W CB 1.841 31.387 29.460 0.144 0.000 1.304 163 W HN 0.767 nan 8.180 nan 0.000 0.547 164 T N -0.728 114.002 114.554 0.293 0.000 2.828 164 T HA 0.117 4.469 4.350 0.004 0.000 0.290 164 T C 0.134 174.989 174.700 0.257 0.000 1.019 164 T CA -0.710 61.505 62.100 0.192 0.000 1.031 164 T CB 1.231 70.141 68.868 0.070 0.000 1.001 164 T HN 0.192 nan 8.240 nan 0.000 0.531 165 D N 0.662 121.158 120.400 0.160 0.000 2.361 165 D HA 0.087 4.730 4.640 0.004 0.000 0.239 165 D C 0.432 176.732 176.300 0.001 0.000 1.200 165 D CA -0.139 53.947 54.000 0.144 0.000 0.915 165 D CB 0.433 41.288 40.800 0.092 0.000 1.170 165 D HN 0.694 nan 8.370 nan 0.000 0.444 166 Q N 0.816 120.547 119.800 -0.115 0.000 2.286 166 Q HA -0.061 4.282 4.340 0.004 0.000 0.290 166 Q C -0.657 175.197 176.000 -0.243 0.000 1.049 166 Q CA 0.148 55.670 55.803 -0.469 0.000 0.923 166 Q CB 0.446 28.965 28.738 -0.364 0.000 1.183 166 Q HN 0.289 nan 8.270 nan 0.000 0.383 167 D N 1.464 121.700 120.400 -0.273 0.000 2.390 167 D HA 0.024 4.667 4.640 0.004 0.000 0.249 167 D C 0.187 176.423 176.300 -0.106 0.000 1.144 167 D CA 0.164 54.072 54.000 -0.154 0.000 0.880 167 D CB 0.899 41.609 40.800 -0.151 0.000 1.182 167 D HN 0.522 nan 8.370 nan 0.000 0.451 168 S N 2.433 118.095 115.700 -0.062 0.000 2.515 168 S HA -0.061 4.412 4.470 0.004 0.000 0.231 168 S C 1.385 175.968 174.600 -0.030 0.000 0.987 168 S CA 0.545 58.727 58.200 -0.031 0.000 0.936 168 S CB 0.051 63.245 63.200 -0.010 0.000 0.766 168 S HN 0.412 nan 8.310 nan 0.000 0.528 169 K N 1.180 121.553 120.400 -0.044 0.000 2.329 169 K HA 0.067 4.389 4.320 0.004 0.000 0.198 169 K C 0.764 177.336 176.600 -0.046 0.000 1.085 169 K CA 0.994 57.259 56.287 -0.037 0.000 0.961 169 K CB 0.412 32.892 32.500 -0.034 0.000 0.971 169 K HN 0.308 nan 8.250 nan 0.000 0.502 170 D N -2.133 118.228 120.400 -0.066 0.000 2.539 170 D HA 0.132 4.774 4.640 0.004 0.000 0.232 170 D C -0.489 175.747 176.300 -0.107 0.000 1.256 170 D CA 0.069 54.026 54.000 -0.072 0.000 0.810 170 D CB 0.341 41.108 40.800 -0.055 0.000 1.090 170 D HN -0.080 nan 8.370 nan 0.000 0.519 171 S N -0.667 114.954 115.700 -0.132 0.000 3.476 171 S HA -0.184 4.289 4.470 0.004 0.000 0.309 171 S C 0.641 175.109 174.600 -0.220 0.000 1.222 171 S CA 1.174 59.265 58.200 -0.181 0.000 0.922 171 S CB -2.646 60.448 63.200 -0.176 0.000 1.023 171 S HN 0.871 nan 8.310 nan 0.000 0.591 172 T N -1.411 113.018 114.554 -0.208 0.000 2.897 172 T HA 0.745 5.098 4.350 0.004 0.000 0.278 172 T C -0.232 174.188 174.700 -0.466 0.000 0.981 172 T CA -0.626 61.374 62.100 -0.166 0.000 0.973 172 T CB 0.907 69.723 68.868 -0.086 0.000 1.092 172 T HN 0.168 nan 8.240 nan 0.000 0.543 173 Y N -0.764 119.351 120.300 -0.309 0.000 2.549 173 Y HA 0.678 5.230 4.550 0.004 0.000 0.339 173 Y C 0.582 175.990 175.900 -0.820 0.000 1.053 173 Y CA -0.827 56.990 58.100 -0.470 0.000 1.105 173 Y CB 2.475 40.675 38.460 -0.434 0.000 1.258 173 Y HN 0.782 nan 8.280 nan 0.000 0.478 174 S N 1.987 117.520 115.700 -0.278 0.000 2.632 174 S HA 0.708 5.181 4.470 0.004 0.000 0.289 174 S C -1.392 173.210 174.600 0.004 0.000 1.115 174 S CA -0.928 57.188 58.200 -0.142 0.000 0.889 174 S CB 2.078 65.230 63.200 -0.079 0.000 1.116 174 S HN 0.612 nan 8.310 nan 0.000 0.486 175 M N 2.537 122.168 119.600 0.052 0.000 2.371 175 M HA 0.386 4.868 4.480 0.004 0.000 0.287 175 M C -1.449 174.823 176.300 -0.047 0.000 1.149 175 M CA -0.418 54.741 55.300 -0.235 0.000 0.929 175 M CB 2.042 34.207 32.600 -0.724 0.000 1.683 175 M HN 0.823 nan 8.290 nan 0.000 0.470 176 S N 2.266 117.965 115.700 -0.002 0.000 2.509 176 S HA 0.711 5.183 4.470 0.004 0.000 0.297 176 S C -0.692 173.965 174.600 0.096 0.000 1.118 176 S CA -0.596 57.723 58.200 0.198 0.000 1.074 176 S CB 1.899 65.282 63.200 0.306 0.000 1.038 176 S HN 0.640 nan 8.310 nan 0.000 0.498 177 S N 1.661 117.469 115.700 0.179 0.000 2.519 177 S HA 0.683 5.156 4.470 0.004 0.000 0.309 177 S C -1.012 173.808 174.600 0.366 0.000 1.100 177 S CA -0.465 57.897 58.200 0.270 0.000 1.059 177 S CB 1.076 64.483 63.200 0.345 0.000 1.008 177 S HN 0.829 nan 8.310 nan 0.000 0.478 178 T N 5.012 119.685 114.554 0.198 0.000 2.840 178 T HA 0.455 4.808 4.350 0.004 0.000 0.287 178 T C -1.119 173.457 174.700 -0.207 0.000 0.991 178 T CA -0.429 61.685 62.100 0.024 0.000 0.964 178 T CB 1.133 70.006 68.868 0.008 0.000 0.954 178 T HN 0.528 nan 8.240 nan 0.000 0.438 179 L N 4.729 125.627 121.223 -0.541 0.000 2.280 179 L HA 0.612 4.955 4.340 0.004 0.000 0.287 179 L C 0.076 176.711 176.870 -0.390 0.000 1.023 179 L CA -0.116 54.304 54.840 -0.700 0.000 0.819 179 L CB 0.784 42.016 42.059 -1.378 0.000 1.212 179 L HN 0.734 nan 8.230 nan 0.000 0.420 180 T N 4.207 118.613 114.554 -0.245 0.000 2.758 180 T HA 0.753 5.106 4.350 0.004 0.000 0.285 180 T C -0.149 174.484 174.700 -0.112 0.000 0.981 180 T CA -0.609 61.396 62.100 -0.159 0.000 0.965 180 T CB 0.834 69.638 68.868 -0.106 0.000 0.927 180 T HN 0.499 nan 8.240 nan 0.000 0.448 181 L N 1.834 123.003 121.223 -0.090 0.000 2.277 181 L HA 0.718 5.060 4.340 0.004 0.000 0.254 181 L C 0.877 177.745 176.870 -0.005 0.000 1.044 181 L CA -1.433 53.395 54.840 -0.020 0.000 0.842 181 L CB 2.068 44.154 42.059 0.044 0.000 1.422 181 L HN 0.822 nan 8.230 nan 0.000 0.422 182 T N -3.371 111.205 114.554 0.037 0.000 2.828 182 T HA 0.138 4.490 4.350 0.004 0.000 0.290 182 T C 0.833 175.579 174.700 0.077 0.000 1.019 182 T CA -0.470 61.654 62.100 0.041 0.000 1.031 182 T CB 1.040 69.936 68.868 0.047 0.000 1.001 182 T HN 0.647 nan 8.240 nan 0.000 0.531 183 K N 0.307 120.746 120.400 0.064 0.000 2.211 183 K HA -0.183 4.139 4.320 0.004 0.000 0.204 183 K C 1.275 177.968 176.600 0.154 0.000 1.047 183 K CA 1.885 58.237 56.287 0.109 0.000 0.935 183 K CB -0.279 32.263 32.500 0.070 0.000 0.728 183 K HN 0.677 nan 8.250 nan 0.000 0.452 184 D N 0.199 120.661 120.400 0.105 0.000 2.087 184 D HA -0.108 4.534 4.640 0.004 0.000 0.201 184 D C 1.653 178.017 176.300 0.106 0.000 0.980 184 D CA 1.231 55.280 54.000 0.082 0.000 0.849 184 D CB 0.028 40.858 40.800 0.049 0.000 1.001 184 D HN 0.186 nan 8.370 nan 0.000 0.452 185 E N -0.469 119.809 120.200 0.131 0.000 2.095 185 E HA -0.312 4.041 4.350 0.004 0.000 0.212 185 E C 1.998 178.789 176.600 0.318 0.000 1.044 185 E CA 1.469 57.992 56.400 0.206 0.000 0.857 185 E CB -0.328 29.492 29.700 0.200 0.000 0.764 185 E HN 0.335 nan 8.360 nan 0.000 0.462 186 Y N 1.528 121.937 120.300 0.181 0.000 2.069 186 Y HA -0.282 4.269 4.550 0.002 0.000 0.278 186 Y C 1.916 177.975 175.900 0.264 0.000 1.175 186 Y CA 2.164 60.396 58.100 0.219 0.000 1.134 186 Y CB -0.132 38.352 38.460 0.039 0.000 0.965 186 Y HN 0.038 nan 8.280 nan 0.000 0.498 187 E N -0.682 119.552 120.200 0.057 0.000 2.285 187 E HA -0.085 4.268 4.350 0.004 0.000 0.194 187 E C 1.981 178.536 176.600 -0.075 0.000 0.997 187 E CA 0.344 56.707 56.400 -0.062 0.000 0.845 187 E CB -0.026 29.694 29.700 0.033 0.000 0.782 187 E HN 0.463 nan 8.360 nan 0.000 0.491 188 R N 0.152 120.603 120.500 -0.081 0.000 2.313 188 R HA 0.071 4.413 4.340 0.004 0.000 0.199 188 R C 0.406 176.413 176.300 -0.489 0.000 0.958 188 R CA 0.435 56.389 56.100 -0.243 0.000 1.047 188 R CB 0.198 30.338 30.300 -0.267 0.000 0.955 188 R HN 0.194 nan 8.270 nan 0.000 0.481 189 H N -1.856 117.180 119.070 -0.057 0.000 2.855 189 H HA 0.175 4.734 4.556 0.004 0.000 0.363 189 H C 0.042 175.247 175.328 -0.204 0.000 1.185 189 H CA -0.708 55.248 56.048 -0.153 0.000 1.174 189 H CB 1.925 31.548 29.762 -0.232 0.000 1.857 189 H HN -0.155 nan 8.280 nan 0.000 0.565 190 N N -0.637 117.970 118.700 -0.155 0.000 2.474 190 N HA -0.052 4.691 4.740 0.004 0.000 0.224 190 N C -0.279 175.088 175.510 -0.238 0.000 1.092 190 N CA 0.204 53.174 53.050 -0.133 0.000 0.844 190 N CB 0.856 39.298 38.487 -0.075 0.000 1.381 190 N HN 0.305 nan 8.380 nan 0.000 0.458 191 S N -0.059 115.390 115.700 -0.418 0.000 2.429 191 S HA 0.434 4.906 4.470 0.004 0.000 0.302 191 S C -1.632 172.528 174.600 -0.733 0.000 1.115 191 S CA -0.427 57.527 58.200 -0.411 0.000 1.095 191 S CB -0.072 62.980 63.200 -0.246 0.000 0.987 191 S HN 0.206 nan 8.310 nan 0.000 0.474 192 Y N 2.394 122.415 120.300 -0.465 0.000 2.350 192 Y HA 0.463 5.015 4.550 0.004 0.000 0.338 192 Y C 0.448 176.161 175.900 -0.313 0.000 0.961 192 Y CA -0.661 57.182 58.100 -0.428 0.000 1.100 192 Y CB 2.348 40.351 38.460 -0.762 0.000 1.179 192 Y HN 0.462 nan 8.280 nan 0.000 0.454 193 T N 2.400 116.975 114.554 0.035 0.000 2.881 193 T HA 0.304 4.657 4.350 0.004 0.000 0.290 193 T C -1.322 173.293 174.700 -0.142 0.000 1.000 193 T CA -0.568 61.505 62.100 -0.044 0.000 0.978 193 T CB 1.078 69.898 68.868 -0.080 0.000 0.997 193 T HN 0.736 nan 8.240 nan 0.000 0.443 194 c N 4.112 122.512 118.600 -0.332 0.000 2.303 194 c HA 0.582 5.155 4.570 0.004 0.000 0.326 194 c C -0.307 173.548 174.090 -0.392 0.000 1.285 194 c CA -0.421 55.502 56.329 -0.677 0.000 1.675 194 c CB -0.561 41.493 42.510 -0.760 0.000 2.289 194 c HN 0.895 nan 8.230 nan 0.000 0.512 195 E N 4.069 124.048 120.200 -0.370 0.000 2.165 195 E HA 0.555 4.907 4.350 0.004 0.000 0.266 195 E C -0.742 175.732 176.600 -0.209 0.000 0.889 195 E CA -0.280 55.986 56.400 -0.223 0.000 0.756 195 E CB 1.895 31.503 29.700 -0.154 0.000 1.131 195 E HN 0.799 nan 8.360 nan 0.000 0.411 196 A N 2.885 125.606 122.820 -0.166 0.000 2.258 196 A HA 0.459 4.782 4.320 0.004 0.000 0.316 196 A C -0.265 177.260 177.584 -0.097 0.000 1.279 196 A CA -0.537 51.409 52.037 -0.152 0.000 0.876 196 A CB 0.715 19.615 19.000 -0.166 0.000 1.170 196 A HN 0.459 nan 8.150 nan 0.000 0.520 197 T N 3.403 117.911 114.554 -0.076 0.000 2.758 197 T HA 0.491 4.844 4.350 0.004 0.000 0.285 197 T C -0.488 174.216 174.700 0.006 0.000 0.981 197 T CA -0.066 62.014 62.100 -0.033 0.000 0.965 197 T CB 0.293 69.141 68.868 -0.033 0.000 0.927 197 T HN 0.733 nan 8.240 nan 0.000 0.448 198 H N 1.989 120.997 119.070 -0.104 0.000 2.928 198 H HA 0.283 4.842 4.556 0.005 0.000 0.371 198 H C 0.786 176.083 175.328 -0.051 0.000 1.186 198 H CA -0.813 55.170 56.048 -0.109 0.000 1.134 198 H CB 1.889 31.560 29.762 -0.151 0.000 1.824 198 H HN 0.635 nan 8.280 nan 0.000 0.554 199 K N 0.638 120.666 120.400 -0.620 0.000 2.360 199 K HA -0.092 4.231 4.320 0.004 0.000 0.201 199 K C 1.123 177.607 176.600 -0.194 0.000 1.046 199 K CA 1.910 57.991 56.287 -0.344 0.000 0.945 199 K CB -0.087 32.219 32.500 -0.323 0.000 0.750 199 K HN 0.524 nan 8.250 nan 0.000 0.464 200 T N -2.253 112.224 114.554 -0.130 0.000 2.977 200 T HA -0.063 4.290 4.350 0.004 0.000 0.271 200 T C 0.881 175.612 174.700 0.051 0.000 1.105 200 T CA 0.618 62.759 62.100 0.069 0.000 1.116 200 T CB -0.067 68.958 68.868 0.262 0.000 0.878 200 T HN 0.218 nan 8.240 nan 0.000 0.509 201 S N -0.142 115.576 115.700 0.029 0.000 2.550 201 S HA 0.454 4.926 4.470 0.004 0.000 0.270 201 S C 0.989 175.586 174.600 -0.005 0.000 1.145 201 S CA -0.062 58.147 58.200 0.015 0.000 0.852 201 S CB 1.565 64.780 63.200 0.025 0.000 1.119 201 S HN 0.340 nan 8.310 nan 0.000 0.465 202 T N 0.526 115.075 114.554 -0.008 0.000 2.951 202 T HA 0.135 4.488 4.350 0.004 0.000 0.268 202 T C 0.674 175.366 174.700 -0.014 0.000 1.073 202 T CA 0.587 62.679 62.100 -0.014 0.000 1.134 202 T CB -0.334 68.526 68.868 -0.013 0.000 0.884 202 T HN 0.405 nan 8.240 nan 0.000 0.479 203 S N 4.000 119.695 115.700 -0.009 0.000 2.489 203 S HA 0.439 4.911 4.470 0.004 0.000 0.277 203 S C -2.339 172.252 174.600 -0.016 0.000 1.230 203 S CA -1.198 56.995 58.200 -0.013 0.000 1.053 203 S CB 0.916 64.110 63.200 -0.009 0.000 0.955 203 S HN 0.399 nan 8.310 nan 0.000 0.488 204 P HA 0.226 nan 4.420 nan 0.000 0.271 204 P C -0.709 176.567 177.300 -0.041 0.000 1.218 204 P CA -0.313 62.764 63.100 -0.039 0.000 0.780 204 P CB 0.419 32.088 31.700 -0.053 0.000 0.901 205 I N 2.007 122.547 120.570 -0.050 0.000 2.352 205 I HA 0.154 4.327 4.170 0.004 0.000 0.290 205 I C 0.204 176.274 176.117 -0.078 0.000 1.036 205 I CA -0.517 60.752 61.300 -0.052 0.000 1.336 205 I CB 0.932 38.905 38.000 -0.046 0.000 1.407 205 I HN -0.004 nan 8.210 nan 0.000 0.497 206 V N 7.343 127.216 119.914 -0.069 0.000 2.417 206 V HA 0.478 4.601 4.120 0.004 0.000 0.291 206 V C -0.020 176.028 176.094 -0.076 0.000 1.024 206 V CA -0.756 61.493 62.300 -0.085 0.000 0.861 206 V CB 1.640 33.421 31.823 -0.069 0.000 0.985 206 V HN 0.547 nan 8.190 nan 0.000 0.436 207 K N 2.582 122.924 120.400 -0.096 0.000 2.371 207 K HA 0.803 5.126 4.320 0.004 0.000 0.251 207 K C -0.941 175.634 176.600 -0.042 0.000 0.934 207 K CA -0.512 55.736 56.287 -0.064 0.000 0.798 207 K CB 2.362 34.816 32.500 -0.076 0.000 1.204 207 K HN 0.657 nan 8.250 nan 0.000 0.427 208 S N 1.134 116.841 115.700 0.011 0.000 2.579 208 S HA 0.764 5.237 4.470 0.004 0.000 0.272 208 S C -1.347 173.346 174.600 0.155 0.000 1.141 208 S CA -0.850 57.363 58.200 0.021 0.000 0.843 208 S CB 1.108 64.287 63.200 -0.036 0.000 1.122 208 S HN 0.502 nan 8.310 nan 0.000 0.468 209 F N -0.315 119.693 119.950 0.098 0.000 2.626 209 F HA 0.702 5.232 4.527 0.005 0.000 0.311 209 F C -0.958 174.931 175.800 0.148 0.000 1.088 209 F CA -1.012 57.050 58.000 0.102 0.000 0.949 209 F CB 1.074 40.135 39.000 0.103 0.000 1.322 209 F HN 0.299 nan 8.300 nan 0.000 0.461 210 N N 2.302 121.176 118.700 0.291 0.000 2.408 210 N HA 0.309 5.051 4.740 0.004 0.000 0.280 210 N C -0.417 175.311 175.510 0.363 0.000 1.002 210 N CA -0.653 52.520 53.050 0.204 0.000 0.907 210 N CB 2.192 40.742 38.487 0.105 0.000 1.161 210 N HN 0.754 nan 8.380 nan 0.000 0.488 211 R N 0.000 120.708 120.500 0.346 0.000 2.786 211 R HA 0.000 4.343 4.340 0.004 0.000 0.208 211 R CA 0.000 56.290 56.100 0.317 0.000 0.921 211 R CB 0.000 30.352 30.300 0.086 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535