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 1obt_1_A DATA FIRST_RESID 6 DATA SEQUENCE YPIINFTTAG ATVQSYTNFI RAVRGRLTTG ADVRHEIPVL PNRVGLPINQ DATA SEQUENCE RFILVELSNH AELSVTLALD VTNAYVVGYR AGNSAYFFHP DNQEDAEAIT DATA SEQUENCE HLFTDVQNRY TFAFGGNYDR LEQLAGNLRE NIELGNGPLE EAISALYYYS DATA SEQUENCE TGGTQLPTLA RSFIICIQMI SEAAHFQYIE GEMRTRIRYN RRSAPDPSVI DATA SEQUENCE TLENSWGRLS TAIQESNQGA FASPIQLQRR NGSKFSVYDV SILIPIIALM DATA SEQUENCE VYRCAPPP 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.944 175.900 0.073 0.000 1.272 6 Y CA 0.000 58.143 58.100 0.072 0.000 1.940 6 Y CB 0.000 38.516 38.460 0.093 0.000 1.050 7 P HA 0.330 nan 4.420 nan 0.000 0.265 7 P C -1.049 176.359 177.300 0.179 0.000 1.187 7 P CA 0.477 63.676 63.100 0.165 0.000 0.766 7 P CB 0.389 32.171 31.700 0.136 0.000 0.820 8 I N 2.683 123.346 120.570 0.155 0.000 2.582 8 I HA 0.426 4.596 4.170 -0.000 0.000 0.292 8 I C -0.272 175.941 176.117 0.159 0.000 1.066 8 I CA -0.726 60.675 61.300 0.167 0.000 1.053 8 I CB 1.837 39.934 38.000 0.162 0.000 1.241 8 I HN 0.143 nan 8.210 nan 0.000 0.421 9 I N 5.289 125.974 120.570 0.192 0.000 2.465 9 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 9 I C -0.416 175.847 176.117 0.244 0.000 1.014 9 I CA -0.576 60.858 61.300 0.224 0.000 1.093 9 I CB 1.614 39.775 38.000 0.267 0.000 1.267 9 I HN 0.492 nan 8.210 nan 0.000 0.431 10 N N 5.346 124.163 118.700 0.196 0.000 2.456 10 N HA 0.568 5.308 4.740 -0.000 0.000 0.296 10 N C -1.362 174.214 175.510 0.109 0.000 1.102 10 N CA -0.303 52.822 53.050 0.126 0.000 0.924 10 N CB 2.563 41.099 38.487 0.081 0.000 1.186 10 N HN 0.400 nan 8.380 nan 0.000 0.492 11 F N 0.217 120.032 119.950 -0.226 0.000 2.635 11 F HA 0.267 4.794 4.527 -0.000 0.000 0.314 11 F C -0.932 174.715 175.800 -0.255 0.000 1.119 11 F CA -0.505 57.262 58.000 -0.389 0.000 1.000 11 F CB 1.789 40.107 39.000 -1.137 0.000 1.278 11 F HN 0.234 nan 8.300 nan 0.000 0.446 12 T N 2.337 116.340 114.554 -0.919 0.000 2.863 12 T HA 0.381 4.731 4.350 -0.000 0.000 0.285 12 T C 0.829 174.864 174.700 -1.108 0.000 1.009 12 T CA 0.238 61.908 62.100 -0.717 0.000 0.989 12 T CB 1.394 70.044 68.868 -0.364 0.000 1.004 12 T HN 0.825 nan 8.240 nan 0.000 0.455 13 T N 1.580 115.764 114.554 -0.618 0.000 3.055 13 T HA 0.275 4.625 4.350 -0.000 0.000 0.265 13 T C 1.038 175.589 174.700 -0.249 0.000 1.111 13 T CA 0.323 62.196 62.100 -0.377 0.000 1.118 13 T CB -0.192 68.606 68.868 -0.117 0.000 0.909 13 T HN 0.756 nan 8.240 nan 0.000 0.501 14 A N 1.211 123.902 122.820 -0.215 0.000 2.438 14 A HA 0.549 4.869 4.320 -0.000 0.000 0.280 14 A C 1.590 179.089 177.584 -0.142 0.000 1.160 14 A CA 0.033 51.998 52.037 -0.120 0.000 0.821 14 A CB -1.269 17.712 19.000 -0.031 0.000 1.101 14 A HN 1.362 nan 8.150 nan 0.000 0.515 15 G N 1.472 110.195 108.800 -0.128 0.000 2.198 15 G HA2 0.124 4.084 3.960 -0.000 0.000 0.260 15 G HA3 0.124 4.084 3.960 -0.000 0.000 0.260 15 G C 0.561 175.414 174.900 -0.080 0.000 1.025 15 G CA 0.435 45.477 45.100 -0.096 0.000 0.769 15 G HN 2.137 nan 8.290 nan 0.000 0.507 16 A N -0.084 122.680 122.820 -0.092 0.000 2.498 16 A HA 0.684 5.003 4.320 -0.000 0.000 0.239 16 A C 1.009 178.624 177.584 0.051 0.000 1.068 16 A CA 1.410 53.443 52.037 -0.006 0.000 0.766 16 A CB 0.290 19.338 19.000 0.080 0.000 1.003 16 A HN 1.854 nan 8.150 nan 0.000 0.497 17 T N -1.526 113.092 114.554 0.107 0.000 2.888 17 T HA 0.493 4.843 4.350 -0.000 0.000 0.288 17 T C 1.143 175.917 174.700 0.123 0.000 1.063 17 T CA -0.051 62.092 62.100 0.073 0.000 1.010 17 T CB 0.737 69.634 68.868 0.049 0.000 1.214 17 T HN 1.502 nan 8.240 nan 0.000 0.533 18 V N -1.150 118.807 119.914 0.071 0.000 2.407 18 V HA -0.110 4.009 4.120 -0.000 0.000 0.248 18 V C 2.402 178.589 176.094 0.154 0.000 1.055 18 V CA 1.908 64.274 62.300 0.110 0.000 1.049 18 V CB -1.335 30.507 31.823 0.031 0.000 0.662 18 V HN 0.796 nan 8.190 nan 0.000 0.455 19 Q N 1.917 121.783 119.800 0.111 0.000 2.123 19 Q HA -0.082 4.258 4.340 -0.000 0.000 0.199 19 Q C 2.425 178.511 176.000 0.143 0.000 0.966 19 Q CA 2.166 58.030 55.803 0.102 0.000 0.845 19 Q CB -0.524 28.255 28.738 0.068 0.000 0.907 19 Q HN 0.947 nan 8.270 nan 0.000 0.439 20 S N -1.008 114.806 115.700 0.192 0.000 2.383 20 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 20 S C 1.931 176.774 174.600 0.405 0.000 1.026 20 S CA 0.939 59.296 58.200 0.262 0.000 0.981 20 S CB -0.813 62.531 63.200 0.240 0.000 0.818 20 S HN 0.504 nan 8.310 nan 0.000 0.472 21 Y N 3.083 123.570 120.300 0.312 0.000 2.145 21 Y HA -0.100 4.449 4.550 -0.000 0.000 0.286 21 Y C 2.571 178.527 175.900 0.092 0.000 1.145 21 Y CA 1.901 60.102 58.100 0.168 0.000 1.148 21 Y CB -1.103 37.424 38.460 0.111 0.000 0.981 21 Y HN 0.269 nan 8.280 nan 0.000 0.507 22 T N 1.015 115.579 114.554 0.017 0.000 2.720 22 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 22 T C 1.603 176.237 174.700 -0.111 0.000 1.037 22 T CA 1.577 63.617 62.100 -0.101 0.000 1.144 22 T CB -0.351 68.529 68.868 0.020 0.000 0.864 22 T HN 0.374 nan 8.240 nan 0.000 0.444 23 N N 0.952 119.653 118.700 0.003 0.000 2.149 23 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 23 N C 1.500 177.027 175.510 0.028 0.000 1.019 23 N CA 0.844 53.913 53.050 0.030 0.000 0.857 23 N CB -0.609 37.935 38.487 0.095 0.000 0.997 23 N HN 0.390 nan 8.380 nan 0.000 0.426 24 F N 1.914 121.781 119.950 -0.139 0.000 2.075 24 F HA -0.053 4.474 4.527 -0.000 0.000 0.297 24 F C 1.964 177.599 175.800 -0.275 0.000 1.113 24 F CA 1.012 58.900 58.000 -0.187 0.000 1.218 24 F CB -0.364 38.437 39.000 -0.333 0.000 0.984 24 F HN -0.136 nan 8.300 nan 0.000 0.472 25 I N 0.892 121.008 120.570 -0.756 0.000 2.394 25 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 25 I C 2.450 178.317 176.117 -0.416 0.000 1.136 25 I CA 1.206 62.051 61.300 -0.758 0.000 1.425 25 I CB -1.258 36.321 38.000 -0.701 0.000 1.079 25 I HN 0.244 nan 8.210 nan 0.000 0.425 26 R N 0.771 121.114 120.500 -0.262 0.000 2.096 26 R HA -0.104 4.235 4.340 -0.000 0.000 0.235 26 R C 2.339 178.560 176.300 -0.132 0.000 1.127 26 R CA 1.498 57.508 56.100 -0.151 0.000 0.968 26 R CB -0.361 29.890 30.300 -0.083 0.000 0.861 26 R HN 0.335 nan 8.270 nan 0.000 0.440 27 A N 0.720 123.463 122.820 -0.128 0.000 1.930 27 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 27 A C 2.344 179.861 177.584 -0.111 0.000 1.175 27 A CA 1.176 53.169 52.037 -0.073 0.000 0.627 27 A CB -0.345 18.657 19.000 0.003 0.000 0.815 27 A HN 0.103 nan 8.150 nan 0.000 0.443 28 V N -0.079 119.690 119.914 -0.240 0.000 2.358 28 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 28 V C 2.598 178.600 176.094 -0.155 0.000 1.047 28 V CA 2.099 64.262 62.300 -0.228 0.000 1.035 28 V CB -0.788 30.778 31.823 -0.427 0.000 0.658 28 V HN 0.513 nan 8.190 nan 0.000 0.452 29 R N 0.221 120.621 120.500 -0.166 0.000 2.096 29 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 29 R C 2.452 178.716 176.300 -0.061 0.000 1.127 29 R CA 1.423 57.461 56.100 -0.105 0.000 0.968 29 R CB -0.791 29.449 30.300 -0.101 0.000 0.861 29 R HN 0.592 nan 8.270 nan 0.000 0.440 30 G N 0.470 109.236 108.800 -0.058 0.000 2.432 30 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 30 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 30 G C 1.486 176.377 174.900 -0.014 0.000 1.135 30 G CA 0.388 45.471 45.100 -0.029 0.000 0.767 30 G HN 0.130 nan 8.290 nan 0.000 0.550 31 R N -0.750 119.740 120.500 -0.016 0.000 2.127 31 R HA 0.259 4.599 4.340 -0.000 0.000 0.217 31 R C 2.349 178.650 176.300 0.002 0.000 1.074 31 R CA 0.114 56.217 56.100 0.005 0.000 0.991 31 R CB -0.698 29.613 30.300 0.019 0.000 0.895 31 R HN 0.269 nan 8.270 nan 0.000 0.450 32 L N -0.307 120.908 121.223 -0.013 0.000 2.109 32 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 32 L C 0.537 177.407 176.870 0.001 0.000 1.086 32 L CA 1.555 56.391 54.840 -0.008 0.000 0.760 32 L CB -0.608 41.438 42.059 -0.020 0.000 0.910 32 L HN 0.014 nan 8.230 nan 0.000 0.437 33 T N -1.462 113.091 114.554 -0.000 0.000 2.875 33 T HA 0.293 4.643 4.350 -0.000 0.000 0.284 33 T C 1.213 175.916 174.700 0.004 0.000 0.995 33 T CA 0.214 62.318 62.100 0.006 0.000 1.060 33 T CB 1.562 70.433 68.868 0.005 0.000 0.967 33 T HN 0.345 nan 8.240 nan 0.000 0.476 34 T N -0.702 113.855 114.554 0.005 0.000 3.022 34 T HA 0.352 4.702 4.350 -0.000 0.000 0.250 34 T C 1.702 176.404 174.700 0.003 0.000 1.060 34 T CA 0.537 62.639 62.100 0.002 0.000 1.013 34 T CB 0.088 68.954 68.868 -0.002 0.000 0.982 34 T HN 0.977 nan 8.240 nan 0.000 0.508 35 G N 1.058 109.862 108.800 0.006 0.000 2.225 35 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 35 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 35 G C 1.219 176.122 174.900 0.006 0.000 0.988 35 G CA 0.204 45.308 45.100 0.006 0.000 0.625 35 G HN 1.066 nan 8.290 nan 0.000 0.527 36 A N -0.508 122.316 122.820 0.007 0.000 2.067 36 A HA 0.358 4.678 4.320 -0.000 0.000 0.219 36 A C 1.080 178.672 177.584 0.014 0.000 1.158 36 A CA 2.010 54.052 52.037 0.008 0.000 0.661 36 A CB 0.036 19.040 19.000 0.006 0.000 0.801 36 A HN 0.633 nan 8.150 nan 0.000 0.452 37 D N -0.621 119.792 120.400 0.021 0.000 2.476 37 D HA 0.477 5.117 4.640 -0.000 0.000 0.251 37 D C -1.633 174.676 176.300 0.014 0.000 1.291 37 D CA -0.203 53.813 54.000 0.027 0.000 0.939 37 D CB 1.477 42.318 40.800 0.068 0.000 1.221 37 D HN -0.103 nan 8.370 nan 0.000 0.567 38 V N 4.895 124.806 119.914 -0.004 0.000 2.577 38 V HA 0.573 4.693 4.120 -0.000 0.000 0.303 38 V C -0.191 175.881 176.094 -0.037 0.000 1.042 38 V CA -0.764 61.530 62.300 -0.009 0.000 0.872 38 V CB 2.022 33.842 31.823 -0.005 0.000 0.998 38 V HN 0.394 nan 8.190 nan 0.000 0.423 39 R N 3.676 124.154 120.500 -0.036 0.000 2.476 39 R HA 0.536 4.876 4.340 -0.000 0.000 0.305 39 R C -0.409 175.880 176.300 -0.018 0.000 0.965 39 R CA -0.850 55.195 56.100 -0.092 0.000 0.867 39 R CB 1.088 31.355 30.300 -0.055 0.000 1.176 39 R HN 0.886 nan 8.270 nan 0.000 0.447 40 H N 2.173 121.246 119.070 0.005 0.000 2.713 40 H HA -0.184 4.372 4.556 -0.000 0.000 0.311 40 H C -0.130 175.209 175.328 0.018 0.000 1.175 40 H CA 1.199 57.255 56.048 0.014 0.000 1.143 40 H CB -1.060 28.716 29.762 0.025 0.000 1.434 40 H HN 0.953 nan 8.280 nan 0.000 0.418 41 E N -2.457 117.783 120.200 0.066 0.000 3.916 41 E HA -0.225 4.124 4.350 -0.000 0.000 0.331 41 E C -0.048 176.584 176.600 0.053 0.000 0.729 41 E CA 1.273 57.704 56.400 0.052 0.000 1.222 41 E CB -0.686 29.051 29.700 0.062 0.000 1.633 41 E HN 0.607 nan 8.360 nan 0.000 0.437 42 I N 0.986 121.592 120.570 0.060 0.000 2.354 42 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 42 I C -2.304 173.830 176.117 0.028 0.000 0.989 42 I CA -2.398 58.931 61.300 0.048 0.000 1.188 42 I CB 1.177 39.212 38.000 0.058 0.000 1.342 42 I HN -0.260 nan 8.210 nan 0.000 0.457 43 P HA 0.084 nan 4.420 nan 0.000 0.268 43 P C -0.710 176.604 177.300 0.023 0.000 1.204 43 P CA -0.096 63.017 63.100 0.021 0.000 0.768 43 P CB 0.674 32.386 31.700 0.021 0.000 0.842 44 V N 4.660 124.590 119.914 0.026 0.000 2.472 44 V HA 0.195 4.315 4.120 -0.000 0.000 0.290 44 V C 0.486 176.624 176.094 0.073 0.000 1.037 44 V CA -0.798 61.524 62.300 0.036 0.000 0.908 44 V CB 1.366 33.208 31.823 0.032 0.000 0.985 44 V HN 0.367 nan 8.190 nan 0.000 0.454 45 L N 7.177 128.453 121.223 0.088 0.000 2.452 45 L HA 0.360 4.700 4.340 -0.000 0.000 0.267 45 L C -1.814 175.109 176.870 0.089 0.000 1.188 45 L CA -1.662 53.230 54.840 0.087 0.000 0.821 45 L CB 0.022 42.150 42.059 0.115 0.000 1.102 45 L HN 0.464 nan 8.230 nan 0.000 0.470 46 P HA -0.066 nan 4.420 nan 0.000 0.265 46 P C -0.646 176.576 177.300 -0.131 0.000 1.187 46 P CA 0.023 63.091 63.100 -0.053 0.000 0.766 46 P CB 0.242 31.901 31.700 -0.067 0.000 0.820 47 N N 1.962 120.443 118.700 -0.366 0.000 2.513 47 N HA 0.007 4.747 4.740 -0.000 0.000 0.268 47 N C 1.783 177.122 175.510 -0.285 0.000 1.180 47 N CA -0.632 52.086 53.050 -0.553 0.000 0.948 47 N CB 0.603 38.433 38.487 -1.094 0.000 1.083 47 N HN 0.303 nan 8.380 nan 0.000 0.455 48 R N 1.815 122.207 120.500 -0.180 0.000 2.148 48 R HA -0.042 4.298 4.340 -0.000 0.000 0.227 48 R C 0.546 176.766 176.300 -0.132 0.000 1.103 48 R CA 0.774 56.796 56.100 -0.130 0.000 0.983 48 R CB -0.637 29.619 30.300 -0.074 0.000 0.874 48 R HN 0.353 nan 8.270 nan 0.000 0.451 49 V N -0.836 118.993 119.914 -0.143 0.000 2.405 49 V HA 0.616 4.736 4.120 -0.000 0.000 0.264 49 V C 0.839 176.856 176.094 -0.128 0.000 1.048 49 V CA 0.041 62.274 62.300 -0.112 0.000 0.966 49 V CB 0.539 32.312 31.823 -0.084 0.000 1.015 49 V HN 0.549 nan 8.190 nan 0.000 0.477 50 G N 3.316 112.054 108.800 -0.104 0.000 2.179 50 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 50 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 50 G C -0.350 174.488 174.900 -0.103 0.000 0.990 50 G CA 0.003 45.045 45.100 -0.096 0.000 0.646 50 G HN 1.220 nan 8.290 nan 0.000 0.517 51 L N 2.558 123.710 121.223 -0.118 0.000 2.331 51 L HA 0.692 5.032 4.340 -0.000 0.000 0.278 51 L C -1.706 175.098 176.870 -0.111 0.000 1.106 51 L CA -2.053 52.717 54.840 -0.118 0.000 0.824 51 L CB 0.313 42.288 42.059 -0.139 0.000 1.142 51 L HN -0.017 nan 8.230 nan 0.000 0.443 52 P HA 0.185 nan 4.420 nan 0.000 0.271 52 P C 0.800 178.032 177.300 -0.113 0.000 1.218 52 P CA -0.354 62.690 63.100 -0.093 0.000 0.780 52 P CB 0.536 32.193 31.700 -0.072 0.000 0.901 53 I N 0.469 120.954 120.570 -0.141 0.000 2.335 53 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 53 I C 1.600 177.698 176.117 -0.033 0.000 1.129 53 I CA 1.665 62.861 61.300 -0.172 0.000 1.402 53 I CB -1.299 36.467 38.000 -0.390 0.000 1.069 53 I HN 0.281 nan 8.210 nan 0.000 0.424 54 N N 1.438 120.112 118.700 -0.042 0.000 2.453 54 N HA -0.222 4.518 4.740 -0.000 0.000 0.183 54 N C 1.313 176.890 175.510 0.112 0.000 1.041 54 N CA 1.162 54.207 53.050 -0.009 0.000 0.900 54 N CB -0.402 38.036 38.487 -0.083 0.000 0.961 54 N HN 0.666 nan 8.380 nan 0.000 0.443 55 Q N -0.798 119.043 119.800 0.069 0.000 2.155 55 Q HA 0.268 4.608 4.340 -0.000 0.000 0.220 55 Q C 1.047 177.029 176.000 -0.030 0.000 0.819 55 Q CA -0.350 55.491 55.803 0.063 0.000 1.032 55 Q CB 0.882 29.617 28.738 -0.004 0.000 1.151 55 Q HN 0.075 nan 8.270 nan 0.000 0.487 56 R N -0.101 120.313 120.500 -0.144 0.000 2.161 56 R HA 0.114 4.454 4.340 -0.000 0.000 0.213 56 R C -0.617 175.217 176.300 -0.778 0.000 1.055 56 R CA 1.005 56.766 56.100 -0.566 0.000 0.996 56 R CB 0.431 30.163 30.300 -0.946 0.000 0.901 56 R HN -0.018 nan 8.270 nan 0.000 0.456 57 F N -0.388 119.375 119.950 -0.311 0.000 2.588 57 F HA 0.437 4.964 4.527 -0.000 0.000 0.314 57 F C -0.052 175.565 175.800 -0.304 0.000 1.069 57 F CA -1.567 56.179 58.000 -0.424 0.000 0.931 57 F CB 1.492 40.048 39.000 -0.740 0.000 1.260 57 F HN -0.184 nan 8.300 nan 0.000 0.465 58 I N -0.041 120.564 120.570 0.058 0.000 2.846 58 I HA 0.782 4.952 4.170 -0.000 0.000 0.307 58 I C -1.675 174.505 176.117 0.105 0.000 1.053 58 I CA -0.998 60.361 61.300 0.099 0.000 1.050 58 I CB 2.376 40.433 38.000 0.095 0.000 1.239 58 I HN 0.419 nan 8.210 nan 0.000 0.439 59 L N 3.979 125.292 121.223 0.151 0.000 2.342 59 L HA 0.721 5.061 4.340 -0.000 0.000 0.271 59 L C -0.844 176.153 176.870 0.212 0.000 1.008 59 L CA -1.172 53.780 54.840 0.186 0.000 0.818 59 L CB 2.180 44.373 42.059 0.223 0.000 1.296 59 L HN 0.399 nan 8.230 nan 0.000 0.427 60 V N 1.451 121.509 119.914 0.241 0.000 2.483 60 V HA 0.271 4.391 4.120 -0.000 0.000 0.297 60 V C -0.517 175.715 176.094 0.231 0.000 1.027 60 V CA -0.537 61.925 62.300 0.270 0.000 0.855 60 V CB 1.915 33.934 31.823 0.327 0.000 0.995 60 V HN 0.753 nan 8.190 nan 0.000 0.424 61 E N 5.323 125.638 120.200 0.191 0.000 2.081 61 E HA 0.592 4.942 4.350 -0.000 0.000 0.276 61 E C -1.362 175.286 176.600 0.081 0.000 0.950 61 E CA -0.332 56.148 56.400 0.133 0.000 0.776 61 E CB 0.943 30.713 29.700 0.118 0.000 1.094 61 E HN 0.621 nan 8.360 nan 0.000 0.402 62 L N 3.326 124.588 121.223 0.064 0.000 2.329 62 L HA 0.556 4.896 4.340 -0.000 0.000 0.279 62 L C -0.326 176.527 176.870 -0.029 0.000 1.014 62 L CA -0.787 54.065 54.840 0.020 0.000 0.814 62 L CB 1.999 44.092 42.059 0.057 0.000 1.257 62 L HN 0.490 nan 8.230 nan 0.000 0.424 63 S N 1.495 117.143 115.700 -0.087 0.000 2.568 63 S HA 0.627 5.097 4.470 -0.000 0.000 0.293 63 S C -0.905 173.614 174.600 -0.135 0.000 1.089 63 S CA -0.853 57.280 58.200 -0.112 0.000 0.945 63 S CB 2.076 65.208 63.200 -0.113 0.000 1.077 63 S HN 0.782 nan 8.310 nan 0.000 0.485 64 N N -0.274 118.355 118.700 -0.118 0.000 2.701 64 N HA 0.319 5.059 4.740 -0.000 0.000 0.290 64 N C 0.288 175.771 175.510 -0.044 0.000 1.338 64 N CA -0.685 52.314 53.050 -0.085 0.000 0.799 64 N CB -0.192 38.258 38.487 -0.062 0.000 1.491 64 N HN 0.594 nan 8.380 nan 0.000 0.540 65 H N -0.188 118.821 119.070 -0.102 0.000 2.421 65 H HA 0.173 4.729 4.556 -0.000 0.000 0.298 65 H C 1.274 176.558 175.328 -0.074 0.000 1.087 65 H CA 2.091 58.089 56.048 -0.084 0.000 1.330 65 H CB -0.366 29.358 29.762 -0.065 0.000 1.388 65 H HN 0.694 nan 8.280 nan 0.000 0.526 66 A N 0.129 122.865 122.820 -0.139 0.000 2.258 66 A HA 0.062 4.382 4.320 -0.000 0.000 0.206 66 A C 0.794 178.261 177.584 -0.195 0.000 1.222 66 A CA 0.892 52.815 52.037 -0.190 0.000 0.822 66 A CB -0.506 18.438 19.000 -0.094 0.000 0.804 66 A HN 0.560 nan 8.150 nan 0.000 0.483 67 E N -2.065 118.024 120.200 -0.185 0.000 2.722 67 E HA -0.181 4.169 4.350 -0.000 0.000 0.265 67 E C -0.574 175.890 176.600 -0.226 0.000 1.081 67 E CA 0.708 57.004 56.400 -0.172 0.000 0.781 67 E CB -2.057 27.552 29.700 -0.152 0.000 1.372 67 E HN 0.684 nan 8.360 nan 0.000 0.423 68 L N -0.158 120.889 121.223 -0.293 0.000 2.325 68 L HA 0.620 4.960 4.340 -0.000 0.000 0.278 68 L C 0.314 176.997 176.870 -0.312 0.000 1.023 68 L CA -0.768 53.780 54.840 -0.486 0.000 0.811 68 L CB 2.025 43.644 42.059 -0.734 0.000 1.249 68 L HN -0.082 nan 8.230 nan 0.000 0.431 69 S N 1.200 116.748 115.700 -0.254 0.000 2.599 69 S HA 0.769 5.239 4.470 -0.000 0.000 0.294 69 S C -1.014 173.612 174.600 0.044 0.000 1.094 69 S CA -0.626 57.526 58.200 -0.079 0.000 0.931 69 S CB 2.760 65.939 63.200 -0.036 0.000 1.093 69 S HN 0.328 nan 8.310 nan 0.000 0.488 70 V N 1.277 121.229 119.914 0.064 0.000 3.012 70 V HA 0.672 4.792 4.120 -0.000 0.000 0.307 70 V C -1.243 174.917 176.094 0.111 0.000 1.166 70 V CA -0.271 62.101 62.300 0.120 0.000 0.974 70 V CB 2.642 34.520 31.823 0.091 0.000 1.040 70 V HN 0.953 nan 8.190 nan 0.000 0.428 71 T N 6.523 121.149 114.554 0.121 0.000 2.809 71 T HA 0.595 4.945 4.350 -0.000 0.000 0.284 71 T C -0.579 174.283 174.700 0.269 0.000 0.992 71 T CA -0.222 61.985 62.100 0.179 0.000 0.957 71 T CB 0.890 69.876 68.868 0.195 0.000 0.942 71 T HN 0.457 nan 8.240 nan 0.000 0.439 72 L N 2.428 123.828 121.223 0.295 0.000 2.357 72 L HA 0.740 5.080 4.340 -0.000 0.000 0.273 72 L C 0.546 177.625 176.870 0.348 0.000 1.080 72 L CA -1.028 54.016 54.840 0.340 0.000 0.803 72 L CB 0.950 43.177 42.059 0.279 0.000 1.174 72 L HN 0.630 nan 8.230 nan 0.000 0.443 73 A N 3.655 126.671 122.820 0.327 0.000 2.260 73 A HA 0.676 4.996 4.320 -0.000 0.000 0.314 73 A C -0.785 176.904 177.584 0.175 0.000 1.257 73 A CA -0.423 51.697 52.037 0.140 0.000 0.871 73 A CB 0.490 19.428 19.000 -0.103 0.000 1.166 73 A HN 0.465 nan 8.150 nan 0.000 0.522 74 L N 2.203 123.533 121.223 0.179 0.000 2.309 74 L HA 0.365 4.705 4.340 -0.000 0.000 0.282 74 L C 0.123 177.152 176.870 0.266 0.000 1.036 74 L CA -0.177 54.781 54.840 0.198 0.000 0.806 74 L CB 1.561 43.694 42.059 0.125 0.000 1.220 74 L HN 0.697 nan 8.230 nan 0.000 0.429 75 D N 1.833 122.400 120.400 0.279 0.000 2.312 75 D HA 0.023 4.663 4.640 -0.000 0.000 0.252 75 D C 0.751 177.092 176.300 0.069 0.000 1.150 75 D CA 0.129 54.256 54.000 0.212 0.000 0.870 75 D CB 1.786 42.723 40.800 0.229 0.000 1.153 75 D HN 0.295 nan 8.370 nan 0.000 0.457 76 V N 3.738 123.630 119.914 -0.036 0.000 2.970 76 V HA -0.152 3.968 4.120 -0.000 0.000 0.260 76 V C 2.112 178.203 176.094 -0.004 0.000 1.100 76 V CA 2.317 64.601 62.300 -0.027 0.000 1.122 76 V CB -0.373 31.411 31.823 -0.064 0.000 0.721 76 V HN 0.817 nan 8.190 nan 0.000 0.483 77 T N -1.299 113.253 114.554 -0.004 0.000 3.088 77 T HA -0.015 4.335 4.350 -0.000 0.000 0.259 77 T C 1.076 175.852 174.700 0.128 0.000 1.122 77 T CA 1.090 63.210 62.100 0.034 0.000 1.095 77 T CB -0.253 68.614 68.868 -0.002 0.000 0.930 77 T HN 0.681 nan 8.240 nan 0.000 0.508 78 N N -0.019 118.776 118.700 0.158 0.000 1.986 78 N HA 0.355 5.095 4.740 -0.000 0.000 0.227 78 N C 0.857 176.390 175.510 0.038 0.000 1.387 78 N CA 0.279 53.482 53.050 0.255 0.000 0.810 78 N CB -0.058 38.646 38.487 0.363 0.000 1.140 78 N HN 0.460 nan 8.380 nan 0.000 0.504 79 A N -0.950 121.873 122.820 0.005 0.000 2.816 79 A HA -0.249 4.071 4.320 -0.000 0.000 0.270 79 A C -0.697 176.772 177.584 -0.190 0.000 1.413 79 A CA 0.836 52.802 52.037 -0.118 0.000 0.866 79 A CB -2.811 16.046 19.000 -0.239 0.000 1.032 79 A HN 0.437 nan 8.150 nan 0.000 0.642 80 Y N -1.244 119.095 120.300 0.065 0.000 2.335 80 Y HA 0.482 5.031 4.550 -0.000 0.000 0.323 80 Y C 0.896 176.858 175.900 0.103 0.000 1.224 80 Y CA -0.707 57.420 58.100 0.046 0.000 1.241 80 Y CB 1.115 39.611 38.460 0.059 0.000 1.235 80 Y HN 0.160 nan 8.280 nan 0.000 0.492 81 V N 3.741 123.867 119.914 0.353 0.000 2.555 81 V HA 0.041 4.161 4.120 -0.000 0.000 0.286 81 V C 0.560 176.884 176.094 0.384 0.000 1.044 81 V CA 0.093 62.584 62.300 0.319 0.000 1.026 81 V CB 1.057 33.069 31.823 0.315 0.000 0.981 81 V HN 0.789 nan 8.190 nan 0.000 0.480 82 V N 3.473 123.596 119.914 0.348 0.000 3.455 82 V HA 0.575 4.695 4.120 -0.000 0.000 0.250 82 V C 0.857 177.140 176.094 0.315 0.000 1.230 82 V CA 1.385 63.914 62.300 0.381 0.000 1.105 82 V CB 0.747 32.760 31.823 0.316 0.000 0.850 82 V HN 1.035 nan 8.190 nan 0.000 0.461 83 G N -0.989 107.929 108.800 0.198 0.000 2.430 83 G HA2 0.504 4.464 3.960 -0.000 0.000 0.300 83 G HA3 0.504 4.464 3.960 -0.000 0.000 0.300 83 G C -1.906 173.105 174.900 0.185 0.000 1.330 83 G CA 0.046 45.143 45.100 -0.005 0.000 0.813 83 G HN 0.407 nan 8.290 nan 0.000 0.487 84 Y N -1.379 118.836 120.300 -0.142 0.000 2.656 84 Y HA 0.863 5.413 4.550 -0.000 0.000 0.334 84 Y C -1.026 174.589 175.900 -0.475 0.000 1.179 84 Y CA -1.468 56.576 58.100 -0.094 0.000 1.050 84 Y CB 1.574 40.073 38.460 0.064 0.000 1.308 84 Y HN 0.716 nan 8.280 nan 0.000 0.456 85 R N 2.206 122.368 120.500 -0.563 0.000 2.599 85 R HA 0.895 5.235 4.340 -0.000 0.000 0.295 85 R C -1.839 174.359 176.300 -0.170 0.000 0.963 85 R CA -0.884 54.747 56.100 -0.781 0.000 0.883 85 R CB 1.824 31.330 30.300 -1.324 0.000 1.171 85 R HN 1.151 nan 8.270 nan 0.000 0.450 86 A N 3.177 125.934 122.820 -0.105 0.000 2.569 86 A HA 0.555 4.875 4.320 -0.000 0.000 0.282 86 A C 0.385 177.942 177.584 -0.046 0.000 1.165 86 A CA 0.040 52.109 52.037 0.053 0.000 0.747 86 A CB 0.963 20.032 19.000 0.114 0.000 1.215 86 A HN 1.075 nan 8.150 nan 0.000 0.431 87 G N 3.304 112.110 108.800 0.011 0.000 2.660 87 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.321 87 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.321 87 G C 0.981 175.847 174.900 -0.056 0.000 1.246 87 G CA 1.028 46.130 45.100 0.003 0.000 1.000 87 G HN 1.753 nan 8.290 nan 0.000 0.550 88 N N 1.247 119.917 118.700 -0.051 0.000 2.550 88 N HA 0.148 4.888 4.740 -0.000 0.000 0.186 88 N C 0.612 176.065 175.510 -0.097 0.000 1.110 88 N CA 1.502 54.517 53.050 -0.057 0.000 0.912 88 N CB -0.025 38.443 38.487 -0.032 0.000 0.968 88 N HN 0.621 nan 8.380 nan 0.000 0.448 89 S N -0.656 114.965 115.700 -0.132 0.000 2.542 89 S HA 0.806 5.276 4.470 -0.000 0.000 0.293 89 S C -0.819 173.505 174.600 -0.460 0.000 1.089 89 S CA -0.815 57.244 58.200 -0.235 0.000 0.961 89 S CB 2.123 65.260 63.200 -0.107 0.000 1.062 89 S HN 0.466 nan 8.310 nan 0.000 0.483 90 A N 1.802 124.234 122.820 -0.647 0.000 2.386 90 A HA 0.835 5.155 4.320 -0.000 0.000 0.311 90 A C -1.861 175.066 177.584 -1.094 0.000 1.068 90 A CA -0.611 50.937 52.037 -0.814 0.000 0.743 90 A CB 0.763 19.465 19.000 -0.496 0.000 1.258 90 A HN 0.727 nan 8.150 nan 0.000 0.429 91 Y N 0.187 119.877 120.300 -1.017 0.000 2.425 91 Y HA 0.702 5.252 4.550 -0.000 0.000 0.344 91 Y C -0.814 174.423 175.900 -1.104 0.000 0.969 91 Y CA -0.591 56.917 58.100 -0.986 0.000 1.052 91 Y CB 2.056 39.886 38.460 -1.051 0.000 1.215 91 Y HN 0.581 nan 8.280 nan 0.000 0.451 92 F N 1.893 121.577 119.950 -0.442 0.000 2.565 92 F HA 0.541 5.068 4.527 -0.000 0.000 0.313 92 F C -0.648 175.033 175.800 -0.199 0.000 1.091 92 F CA -1.227 56.626 58.000 -0.244 0.000 0.915 92 F CB 1.125 40.047 39.000 -0.130 0.000 1.208 92 F HN 0.243 nan 8.300 nan 0.000 0.453 93 F N 0.703 120.791 119.950 0.230 0.000 2.440 93 F HA 0.107 4.634 4.527 -0.000 0.000 0.323 93 F C 1.206 177.087 175.800 0.135 0.000 1.192 93 F CA -0.286 57.810 58.000 0.160 0.000 1.252 93 F CB 0.169 39.208 39.000 0.064 0.000 1.214 93 F HN 0.428 nan 8.300 nan 0.000 0.578 94 H N 3.219 122.436 119.070 0.245 0.000 3.145 94 H HA 0.050 4.606 4.556 -0.000 0.000 0.288 94 H C -2.234 173.173 175.328 0.131 0.000 0.969 94 H CA -1.456 54.677 56.048 0.141 0.000 1.444 94 H CB 0.360 30.188 29.762 0.111 0.000 1.500 94 H HN 0.167 nan 8.280 nan 0.000 0.552 95 P HA -0.017 nan 4.420 nan 0.000 0.271 95 P C -0.032 177.038 177.300 -0.383 0.000 1.216 95 P CA -0.069 62.907 63.100 -0.207 0.000 0.771 95 P CB 0.495 32.099 31.700 -0.160 0.000 0.864 96 D N 1.898 122.202 120.400 -0.161 0.000 2.615 96 D HA 0.076 4.715 4.640 -0.000 0.000 0.236 96 D C -0.531 175.736 176.300 -0.055 0.000 1.233 96 D CA -0.334 53.602 54.000 -0.106 0.000 0.829 96 D CB -0.496 40.301 40.800 -0.006 0.000 1.024 96 D HN 0.468 nan 8.370 nan 0.000 0.490 97 N N -1.828 116.830 118.700 -0.070 0.000 3.521 97 N HA -0.046 4.694 4.740 -0.000 0.000 0.228 97 N C 0.189 175.677 175.510 -0.037 0.000 1.328 97 N CA -0.668 52.362 53.050 -0.033 0.000 0.907 97 N CB 1.026 39.506 38.487 -0.011 0.000 1.487 97 N HN -0.256 nan 8.380 nan 0.000 0.503 98 Q N 0.096 119.883 119.800 -0.022 0.000 2.124 98 Q HA -0.052 4.287 4.340 -0.000 0.000 0.202 98 Q C 0.827 176.819 176.000 -0.013 0.000 0.977 98 Q CA 2.026 57.818 55.803 -0.019 0.000 0.850 98 Q CB -0.101 28.631 28.738 -0.009 0.000 0.901 98 Q HN 0.712 nan 8.270 nan 0.000 0.429 99 E N 0.321 120.516 120.200 -0.008 0.000 2.077 99 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 99 E C 1.541 178.148 176.600 0.011 0.000 0.989 99 E CA 1.515 57.914 56.400 -0.002 0.000 0.800 99 E CB -0.152 29.543 29.700 -0.008 0.000 0.746 99 E HN 0.436 nan 8.360 nan 0.000 0.452 100 D N -0.348 120.058 120.400 0.010 0.000 2.194 100 D HA 0.009 4.649 4.640 -0.000 0.000 0.204 100 D C 1.783 178.088 176.300 0.009 0.000 0.964 100 D CA 1.066 55.087 54.000 0.035 0.000 0.846 100 D CB -0.174 40.648 40.800 0.036 0.000 0.962 100 D HN 0.169 nan 8.370 nan 0.000 0.490 101 A N 1.244 124.043 122.820 -0.034 0.000 1.883 101 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 101 A C 2.128 179.674 177.584 -0.063 0.000 1.186 101 A CA 1.483 53.477 52.037 -0.071 0.000 0.624 101 A CB -0.453 18.507 19.000 -0.066 0.000 0.822 101 A HN 0.114 nan 8.150 nan 0.000 0.444 102 E N -0.211 119.979 120.200 -0.017 0.000 2.072 102 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 102 E C 2.282 178.938 176.600 0.093 0.000 0.985 102 E CA 0.993 57.401 56.400 0.012 0.000 0.801 102 E CB -0.226 29.495 29.700 0.034 0.000 0.750 102 E HN 0.498 nan 8.360 nan 0.000 0.452 103 A N 1.885 124.787 122.820 0.137 0.000 1.908 103 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 103 A C 2.240 180.032 177.584 0.346 0.000 1.181 103 A CA 1.605 53.816 52.037 0.291 0.000 0.627 103 A CB -0.945 18.197 19.000 0.237 0.000 0.818 103 A HN 0.480 nan 8.150 nan 0.000 0.445 104 I N -1.391 119.216 120.570 0.061 0.000 2.916 104 I HA -0.112 4.058 4.170 -0.000 0.000 0.267 104 I C 1.975 177.835 176.117 -0.428 0.000 1.263 104 I CA 1.646 62.765 61.300 -0.301 0.000 1.471 104 I CB -1.075 36.589 38.000 -0.560 0.000 1.089 104 I HN 0.313 nan 8.210 nan 0.000 0.468 105 T N -2.214 112.175 114.554 -0.275 0.000 3.007 105 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 105 T C 1.573 176.071 174.700 -0.338 0.000 1.107 105 T CA 1.069 62.964 62.100 -0.342 0.000 1.118 105 T CB -0.773 67.895 68.868 -0.335 0.000 0.889 105 T HN 0.544 nan 8.240 nan 0.000 0.506 106 H N 0.216 119.255 119.070 -0.050 0.000 2.539 106 H HA 0.377 4.933 4.556 -0.000 0.000 0.267 106 H C 0.354 175.709 175.328 0.045 0.000 0.982 106 H CA 0.044 56.125 56.048 0.055 0.000 1.146 106 H CB 0.240 30.127 29.762 0.208 0.000 1.382 106 H HN 0.372 nan 8.280 nan 0.000 0.577 107 L N 1.000 122.167 121.223 -0.092 0.000 2.295 107 L HA 0.114 4.454 4.340 -0.000 0.000 0.285 107 L C -0.145 176.637 176.870 -0.146 0.000 1.035 107 L CA -0.630 54.014 54.840 -0.328 0.000 0.806 107 L CB 0.748 42.403 42.059 -0.674 0.000 1.214 107 L HN 0.036 nan 8.230 nan 0.000 0.426 108 F N 0.566 120.595 119.950 0.132 0.000 3.027 108 F HA -0.264 4.263 4.527 -0.000 0.000 0.276 108 F C 1.765 177.597 175.800 0.053 0.000 0.967 108 F CA 0.906 58.958 58.000 0.087 0.000 0.929 108 F CB -2.528 36.510 39.000 0.063 0.000 0.873 108 F HN 0.686 nan 8.300 nan 0.000 0.787 109 T N -2.979 111.661 114.554 0.144 0.000 2.833 109 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 109 T C 1.498 176.231 174.700 0.055 0.000 1.054 109 T CA 1.344 63.481 62.100 0.062 0.000 1.135 109 T CB -0.206 68.675 68.868 0.023 0.000 0.869 109 T HN 0.596 nan 8.240 nan 0.000 0.466 110 D N 1.017 121.465 120.400 0.081 0.000 2.363 110 D HA 0.049 4.689 4.640 -0.000 0.000 0.226 110 D C 0.601 176.923 176.300 0.036 0.000 1.020 110 D CA -0.144 53.887 54.000 0.052 0.000 0.892 110 D CB -0.302 40.535 40.800 0.062 0.000 0.900 110 D HN 0.345 nan 8.370 nan 0.000 0.531 111 V N 0.724 120.662 119.914 0.040 0.000 2.743 111 V HA 0.004 4.124 4.120 -0.000 0.000 0.301 111 V C 0.875 176.939 176.094 -0.049 0.000 1.057 111 V CA -0.259 62.033 62.300 -0.013 0.000 1.006 111 V CB 1.955 33.759 31.823 -0.032 0.000 1.024 111 V HN -0.119 nan 8.190 nan 0.000 0.473 112 Q N 2.406 122.164 119.800 -0.070 0.000 2.008 112 Q HA 0.128 4.468 4.340 -0.000 0.000 0.196 112 Q C 0.203 176.117 176.000 -0.144 0.000 0.973 112 Q CA 1.242 56.995 55.803 -0.083 0.000 0.826 112 Q CB -0.078 28.622 28.738 -0.062 0.000 0.894 112 Q HN 0.730 nan 8.270 nan 0.000 0.439 113 N N 1.498 120.085 118.700 -0.188 0.000 2.426 113 N HA 0.299 5.039 4.740 -0.000 0.000 0.275 113 N C -0.848 174.346 175.510 -0.526 0.000 1.019 113 N CA -0.107 52.728 53.050 -0.359 0.000 0.941 113 N CB 1.323 39.668 38.487 -0.236 0.000 1.123 113 N HN 0.064 nan 8.380 nan 0.000 0.486 114 R N 1.803 121.917 120.500 -0.644 0.000 2.534 114 R HA 0.473 4.813 4.340 -0.000 0.000 0.301 114 R C -1.032 174.831 176.300 -0.728 0.000 0.961 114 R CA -0.634 55.184 56.100 -0.470 0.000 0.871 114 R CB 1.370 31.591 30.300 -0.132 0.000 1.170 114 R HN 0.499 nan 8.270 nan 0.000 0.446 115 Y N -0.252 119.864 120.300 -0.307 0.000 2.545 115 Y HA 0.433 4.983 4.550 -0.000 0.000 0.348 115 Y C 0.054 175.833 175.900 -0.202 0.000 1.002 115 Y CA -0.899 57.046 58.100 -0.258 0.000 1.039 115 Y CB 2.682 40.941 38.460 -0.336 0.000 1.271 115 Y HN 0.369 nan 8.280 nan 0.000 0.467 116 T N 3.285 117.861 114.554 0.038 0.000 2.809 116 T HA 0.480 4.830 4.350 -0.000 0.000 0.284 116 T C -0.722 173.986 174.700 0.012 0.000 0.992 116 T CA -0.710 61.400 62.100 0.018 0.000 0.957 116 T CB 0.178 69.097 68.868 0.084 0.000 0.942 116 T HN 0.193 nan 8.240 nan 0.000 0.439 117 F N 1.297 121.257 119.950 0.016 0.000 2.490 117 F HA 0.428 4.955 4.527 -0.000 0.000 0.336 117 F C 1.624 177.339 175.800 -0.142 0.000 1.178 117 F CA -1.033 56.844 58.000 -0.205 0.000 1.301 117 F CB 0.314 38.808 39.000 -0.844 0.000 1.175 117 F HN 0.674 nan 8.300 nan 0.000 0.593 118 A N 1.831 124.712 122.820 0.102 0.000 2.072 118 A HA 0.102 4.422 4.320 -0.000 0.000 0.216 118 A C 0.372 177.987 177.584 0.051 0.000 1.156 118 A CA 0.249 52.316 52.037 0.049 0.000 0.701 118 A CB -1.051 18.011 19.000 0.102 0.000 0.816 118 A HN 0.531 nan 8.150 nan 0.000 0.458 119 F N -1.638 118.445 119.950 0.222 0.000 2.397 119 F HA 0.733 5.260 4.527 -0.000 0.000 0.331 119 F C 0.712 176.674 175.800 0.270 0.000 1.090 119 F CA -1.353 56.746 58.000 0.165 0.000 1.065 119 F CB 0.131 39.186 39.000 0.091 0.000 1.184 119 F HN 0.025 nan 8.300 nan 0.000 0.499 120 G N 0.125 109.088 108.800 0.273 0.000 2.621 120 G HA2 0.404 4.364 3.960 -0.000 0.000 0.271 120 G HA3 0.404 4.364 3.960 -0.000 0.000 0.271 120 G C 0.578 175.296 174.900 -0.303 0.000 1.236 120 G CA -0.637 44.509 45.100 0.076 0.000 0.958 120 G HN 1.139 nan 8.290 nan 0.000 0.512 121 G N -0.392 107.860 108.800 -0.912 0.000 3.434 121 G HA2 0.102 4.062 3.960 -0.000 0.000 0.258 121 G HA3 0.102 4.062 3.960 -0.000 0.000 0.258 121 G C 0.587 174.965 174.900 -0.869 0.000 1.128 121 G CA -0.308 43.812 45.100 -1.634 0.000 0.792 121 G HN 0.722 nan 8.290 nan 0.000 0.539 122 N N -0.301 118.080 118.700 -0.532 0.000 2.467 122 N HA 0.037 4.777 4.740 -0.000 0.000 0.262 122 N C 0.633 175.931 175.510 -0.354 0.000 1.234 122 N CA -0.442 52.332 53.050 -0.460 0.000 0.952 122 N CB 0.913 39.256 38.487 -0.239 0.000 1.158 122 N HN 0.033 nan 8.380 nan 0.000 0.463 123 Y N 0.220 120.439 120.300 -0.136 0.000 2.114 123 Y HA -0.206 4.344 4.550 -0.000 0.000 0.282 123 Y C 1.909 177.776 175.900 -0.055 0.000 1.165 123 Y CA 1.814 59.870 58.100 -0.074 0.000 1.148 123 Y CB -0.419 38.022 38.460 -0.031 0.000 0.972 123 Y HN 0.519 nan 8.280 nan 0.000 0.504 124 D N -0.519 119.946 120.400 0.108 0.000 2.123 124 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 124 D C 2.286 178.592 176.300 0.010 0.000 0.992 124 D CA 1.270 55.303 54.000 0.054 0.000 0.833 124 D CB -0.247 40.576 40.800 0.039 0.000 0.954 124 D HN 0.116 nan 8.370 nan 0.000 0.455 125 R N 0.438 120.929 120.500 -0.015 0.000 2.062 125 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 125 R C 2.120 178.372 176.300 -0.081 0.000 1.136 125 R CA 0.698 56.776 56.100 -0.037 0.000 0.948 125 R CB -0.968 29.328 30.300 -0.005 0.000 0.845 125 R HN 0.077 nan 8.270 nan 0.000 0.430 126 L N 1.197 122.377 121.223 -0.071 0.000 2.127 126 L HA -0.108 4.231 4.340 -0.000 0.000 0.211 126 L C 1.861 178.717 176.870 -0.023 0.000 1.089 126 L CA 1.819 56.623 54.840 -0.060 0.000 0.757 126 L CB -0.560 41.482 42.059 -0.029 0.000 0.899 126 L HN 0.327 nan 8.230 nan 0.000 0.434 127 E N -1.543 118.665 120.200 0.013 0.000 2.107 127 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 127 E C 2.101 178.690 176.600 -0.019 0.000 0.982 127 E CA 0.769 57.178 56.400 0.015 0.000 0.809 127 E CB -0.050 29.671 29.700 0.036 0.000 0.756 127 E HN 0.580 nan 8.360 nan 0.000 0.459 128 Q N 0.678 120.458 119.800 -0.033 0.000 2.030 128 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 128 Q C 2.342 178.296 176.000 -0.076 0.000 0.986 128 Q CA 1.285 57.061 55.803 -0.045 0.000 0.843 128 Q CB -0.154 28.556 28.738 -0.047 0.000 0.904 128 Q HN 0.277 nan 8.270 nan 0.000 0.420 129 L N 0.003 121.148 121.223 -0.131 0.000 2.131 129 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 129 L C 2.355 179.149 176.870 -0.126 0.000 1.092 129 L CA 0.854 55.584 54.840 -0.182 0.000 0.759 129 L CB -0.554 41.285 42.059 -0.366 0.000 0.903 129 L HN 0.227 nan 8.230 nan 0.000 0.435 130 A N -0.196 122.571 122.820 -0.088 0.000 2.119 130 A HA 0.152 4.472 4.320 -0.000 0.000 0.217 130 A C 1.800 179.362 177.584 -0.036 0.000 1.153 130 A CA 0.833 52.839 52.037 -0.052 0.000 0.692 130 A CB -0.607 18.381 19.000 -0.020 0.000 0.799 130 A HN 0.527 nan 8.150 nan 0.000 0.458 131 G N -1.052 107.726 108.800 -0.037 0.000 2.221 131 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.265 131 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.265 131 G C -0.121 174.770 174.900 -0.015 0.000 1.041 131 G CA 0.521 45.606 45.100 -0.025 0.000 0.807 131 G HN 0.698 nan 8.290 nan 0.000 0.502 132 N N -1.546 117.148 118.700 -0.010 0.000 3.043 132 N HA 0.490 5.230 4.740 -0.000 0.000 0.243 132 N C -0.359 175.154 175.510 0.004 0.000 1.347 132 N CA -0.630 52.419 53.050 -0.003 0.000 0.896 132 N CB 1.254 39.740 38.487 -0.001 0.000 1.501 132 N HN 0.125 nan 8.380 nan 0.000 0.504 133 L N 1.676 122.901 121.223 0.003 0.000 2.387 133 L HA 0.521 4.861 4.340 -0.000 0.000 0.266 133 L C 1.994 178.865 176.870 0.002 0.000 1.059 133 L CA -0.727 54.115 54.840 0.003 0.000 0.801 133 L CB 1.039 43.095 42.059 -0.006 0.000 1.223 133 L HN 0.483 nan 8.230 nan 0.000 0.456 134 R N 0.581 121.074 120.500 -0.011 0.000 2.117 134 R HA -0.163 4.177 4.340 -0.000 0.000 0.243 134 R C 1.795 178.083 176.300 -0.021 0.000 1.143 134 R CA 1.637 57.722 56.100 -0.025 0.000 0.968 134 R CB -0.149 30.091 30.300 -0.098 0.000 0.863 134 R HN 0.650 nan 8.270 nan 0.000 0.444 135 E N 0.222 120.407 120.200 -0.024 0.000 2.267 135 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 135 E C 0.602 177.198 176.600 -0.007 0.000 0.998 135 E CA 1.287 57.677 56.400 -0.016 0.000 0.830 135 E CB -0.367 29.325 29.700 -0.015 0.000 0.751 135 E HN 0.535 nan 8.360 nan 0.000 0.491 136 N N -0.169 118.529 118.700 -0.004 0.000 2.205 136 N HA 0.226 4.966 4.740 -0.000 0.000 0.201 136 N C -0.050 175.463 175.510 0.004 0.000 1.128 136 N CA -0.171 52.878 53.050 -0.000 0.000 0.867 136 N CB 0.810 39.296 38.487 -0.001 0.000 0.996 136 N HN 0.030 nan 8.380 nan 0.000 0.503 137 I N 1.379 121.953 120.570 0.008 0.000 2.385 137 I HA 0.130 4.300 4.170 -0.000 0.000 0.294 137 I C 0.022 176.148 176.117 0.015 0.000 0.988 137 I CA -0.713 60.596 61.300 0.014 0.000 1.265 137 I CB 1.146 39.162 38.000 0.026 0.000 1.388 137 I HN -0.011 nan 8.210 nan 0.000 0.480 138 E N 6.711 126.918 120.200 0.013 0.000 2.354 138 E HA 0.435 4.785 4.350 -0.000 0.000 0.269 138 E C -0.717 175.892 176.600 0.015 0.000 1.036 138 E CA -0.238 56.169 56.400 0.011 0.000 0.876 138 E CB 1.530 31.234 29.700 0.008 0.000 1.009 138 E HN 0.402 nan 8.360 nan 0.000 0.416 139 L N 0.771 122.001 121.223 0.011 0.000 2.341 139 L HA 0.808 5.148 4.340 -0.000 0.000 0.267 139 L C 0.499 177.364 176.870 -0.007 0.000 1.009 139 L CA -0.633 54.214 54.840 0.010 0.000 0.819 139 L CB 2.176 44.244 42.059 0.014 0.000 1.323 139 L HN 0.714 nan 8.230 nan 0.000 0.425 140 G N 0.496 109.285 108.800 -0.019 0.000 2.359 140 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.293 140 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.293 140 G C -0.316 174.566 174.900 -0.031 0.000 1.300 140 G CA -0.297 44.779 45.100 -0.040 0.000 0.888 140 G HN 0.609 nan 8.290 nan 0.000 0.541 141 N N -0.495 118.183 118.700 -0.035 0.000 2.188 141 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 141 N C 2.238 177.750 175.510 0.004 0.000 1.018 141 N CA 2.041 55.088 53.050 -0.004 0.000 0.858 141 N CB -0.216 38.265 38.487 -0.010 0.000 0.989 141 N HN 0.669 nan 8.380 nan 0.000 0.426 142 G N 1.391 110.188 108.800 -0.005 0.000 2.404 142 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.215 142 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.215 142 G C -0.845 174.059 174.900 0.007 0.000 1.174 142 G CA 0.307 45.406 45.100 -0.001 0.000 0.780 142 G HN 0.369 nan 8.290 nan 0.000 0.537 143 P HA -0.089 nan 4.420 nan 0.000 0.216 143 P C 1.977 179.290 177.300 0.021 0.000 1.153 143 P CA 0.560 63.668 63.100 0.014 0.000 0.858 143 P CB -0.053 31.656 31.700 0.015 0.000 0.789 144 L N 0.044 121.287 121.223 0.033 0.000 2.093 144 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 144 L C 2.313 179.205 176.870 0.036 0.000 1.085 144 L CA 1.883 56.755 54.840 0.053 0.000 0.755 144 L CB -1.256 40.864 42.059 0.101 0.000 0.904 144 L HN -0.152 nan 8.230 nan 0.000 0.435 145 E N 0.227 120.442 120.200 0.025 0.000 2.070 145 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 145 E C 2.014 178.620 176.600 0.010 0.000 1.004 145 E CA 2.165 58.571 56.400 0.010 0.000 0.805 145 E CB -0.242 29.463 29.700 0.009 0.000 0.744 145 E HN 0.631 nan 8.360 nan 0.000 0.451 146 E N -0.358 119.851 120.200 0.014 0.000 2.077 146 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 146 E C 2.039 178.642 176.600 0.004 0.000 0.989 146 E CA 1.028 57.438 56.400 0.017 0.000 0.800 146 E CB -0.245 29.464 29.700 0.015 0.000 0.746 146 E HN 0.431 nan 8.360 nan 0.000 0.452 147 A N 0.965 123.778 122.820 -0.011 0.000 1.930 147 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 147 A C 2.148 179.685 177.584 -0.078 0.000 1.175 147 A CA 0.964 52.971 52.037 -0.050 0.000 0.627 147 A CB -0.539 18.440 19.000 -0.036 0.000 0.815 147 A HN 0.150 nan 8.150 nan 0.000 0.443 148 I N -0.201 120.341 120.570 -0.046 0.000 2.208 148 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 148 I C 2.683 178.769 176.117 -0.050 0.000 1.097 148 I CA 1.530 62.795 61.300 -0.058 0.000 1.363 148 I CB -0.280 37.693 38.000 -0.045 0.000 1.051 148 I HN 0.242 nan 8.210 nan 0.000 0.413 149 S N 0.664 116.354 115.700 -0.017 0.000 2.355 149 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 149 S C 2.273 176.956 174.600 0.138 0.000 1.031 149 S CA 1.283 59.513 58.200 0.049 0.000 0.993 149 S CB -0.397 62.886 63.200 0.138 0.000 0.859 149 S HN 0.539 nan 8.310 nan 0.000 0.453 150 A N 1.514 124.382 122.820 0.081 0.000 1.865 150 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 150 A C 2.102 179.687 177.584 0.003 0.000 1.191 150 A CA 1.378 53.455 52.037 0.066 0.000 0.623 150 A CB -0.884 18.101 19.000 -0.025 0.000 0.826 150 A HN 0.365 nan 8.150 nan 0.000 0.444 151 L N -1.861 119.270 121.223 -0.153 0.000 2.012 151 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 151 L C 2.423 179.269 176.870 -0.040 0.000 1.073 151 L CA 2.244 56.899 54.840 -0.308 0.000 0.748 151 L CB -1.082 40.638 42.059 -0.564 0.000 0.891 151 L HN 0.608 nan 8.230 nan 0.000 0.431 152 Y N -1.794 118.420 120.300 -0.143 0.000 2.224 152 Y HA -0.286 4.264 4.550 -0.000 0.000 0.289 152 Y C 1.894 177.683 175.900 -0.186 0.000 1.146 152 Y CA 1.558 59.551 58.100 -0.177 0.000 1.182 152 Y CB -0.183 38.049 38.460 -0.380 0.000 0.983 152 Y HN 0.199 nan 8.280 nan 0.000 0.524 153 Y N -1.511 118.839 120.300 0.083 0.000 2.490 153 Y HA -0.034 4.516 4.550 -0.000 0.000 0.281 153 Y C 1.769 177.647 175.900 -0.036 0.000 1.174 153 Y CA -0.230 57.870 58.100 -0.000 0.000 1.295 153 Y CB -0.964 37.545 38.460 0.082 0.000 1.062 153 Y HN 0.262 nan 8.280 nan 0.000 0.522 154 Y N 0.749 121.035 120.300 -0.024 0.000 2.128 154 Y HA -0.325 4.225 4.550 -0.000 0.000 0.284 154 Y C 2.392 178.232 175.900 -0.099 0.000 1.154 154 Y CA 1.618 59.659 58.100 -0.099 0.000 1.149 154 Y CB -0.518 37.811 38.460 -0.217 0.000 0.976 154 Y HN 0.068 nan 8.280 nan 0.000 0.505 155 S N -0.674 114.987 115.700 -0.065 0.000 2.412 155 S HA -0.317 4.153 4.470 -0.000 0.000 0.246 155 S C 1.507 176.033 174.600 -0.123 0.000 1.073 155 S CA 2.307 60.480 58.200 -0.046 0.000 1.186 155 S CB -1.539 61.602 63.200 -0.099 0.000 1.084 155 S HN 0.681 nan 8.310 nan 0.000 0.434 156 T N -1.342 113.161 114.554 -0.085 0.000 3.268 156 T HA 0.561 4.911 4.350 -0.000 0.000 0.244 156 T C 1.139 175.794 174.700 -0.076 0.000 0.915 156 T CA 0.262 62.330 62.100 -0.054 0.000 0.935 156 T CB -0.101 68.778 68.868 0.018 0.000 1.110 156 T HN 0.760 nan 8.240 nan 0.000 0.573 157 G N 0.709 109.412 108.800 -0.162 0.000 2.205 157 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.269 157 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.269 157 G C 1.110 175.956 174.900 -0.090 0.000 0.977 157 G CA 0.175 45.186 45.100 -0.147 0.000 0.652 157 G HN 0.942 nan 8.290 nan 0.000 0.539 158 G N -1.223 107.550 108.800 -0.044 0.000 2.511 158 G HA2 0.322 4.282 3.960 -0.000 0.000 0.217 158 G HA3 0.322 4.282 3.960 -0.000 0.000 0.217 158 G C 0.629 175.538 174.900 0.015 0.000 1.133 158 G CA 1.523 46.605 45.100 -0.030 0.000 0.792 158 G HN 0.719 nan 8.290 nan 0.000 0.539 159 T N 0.838 115.423 114.554 0.052 0.000 2.812 159 T HA 0.523 4.873 4.350 -0.000 0.000 0.282 159 T C -0.758 174.014 174.700 0.120 0.000 0.990 159 T CA -0.488 61.677 62.100 0.108 0.000 0.960 159 T CB 2.230 71.217 68.868 0.198 0.000 0.948 159 T HN -0.018 nan 8.240 nan 0.000 0.438 160 Q N 1.475 121.323 119.800 0.079 0.000 2.260 160 Q HA 0.410 4.750 4.340 -0.000 0.000 0.238 160 Q C 1.265 177.330 176.000 0.109 0.000 0.948 160 Q CA -0.659 55.191 55.803 0.078 0.000 0.895 160 Q CB 0.803 29.558 28.738 0.028 0.000 1.218 160 Q HN 0.562 nan 8.270 nan 0.000 0.470 161 L N 3.585 124.879 121.223 0.119 0.000 2.081 161 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 161 L C -1.123 175.713 176.870 -0.057 0.000 1.080 161 L CA 2.051 56.919 54.840 0.046 0.000 0.754 161 L CB -0.820 41.254 42.059 0.025 0.000 0.893 161 L HN 0.642 nan 8.230 nan 0.000 0.433 162 P HA -0.107 nan 4.420 nan 0.000 0.217 162 P C 1.468 178.737 177.300 -0.051 0.000 1.150 162 P CA 1.783 64.850 63.100 -0.056 0.000 0.832 162 P CB -0.075 31.603 31.700 -0.037 0.000 0.787 163 T N -0.156 114.377 114.554 -0.036 0.000 2.904 163 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 163 T C 1.640 176.281 174.700 -0.098 0.000 1.059 163 T CA 0.516 62.591 62.100 -0.043 0.000 1.137 163 T CB -0.697 68.162 68.868 -0.015 0.000 0.879 163 T HN 0.022 nan 8.240 nan 0.000 0.467 164 L N 1.372 122.512 121.223 -0.139 0.000 1.994 164 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 164 L C 2.743 179.442 176.870 -0.286 0.000 1.071 164 L CA 2.156 56.800 54.840 -0.327 0.000 0.745 164 L CB -1.175 40.637 42.059 -0.412 0.000 0.892 164 L HN 0.283 nan 8.230 nan 0.000 0.431 165 A N 0.054 122.805 122.820 -0.115 0.000 1.902 165 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 165 A C 2.423 180.039 177.584 0.054 0.000 1.181 165 A CA 1.834 53.889 52.037 0.030 0.000 0.623 165 A CB -0.683 18.270 19.000 -0.078 0.000 0.818 165 A HN 0.512 nan 8.150 nan 0.000 0.443 166 R N -0.237 120.257 120.500 -0.009 0.000 2.096 166 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 166 R C 2.135 178.442 176.300 0.011 0.000 1.127 166 R CA 1.707 57.813 56.100 0.011 0.000 0.968 166 R CB -0.231 30.064 30.300 -0.009 0.000 0.861 166 R HN 0.500 nan 8.270 nan 0.000 0.440 167 S N 0.083 115.742 115.700 -0.068 0.000 2.406 167 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 167 S C 1.393 175.964 174.600 -0.049 0.000 1.020 167 S CA 0.741 58.875 58.200 -0.110 0.000 0.965 167 S CB -0.196 62.854 63.200 -0.250 0.000 0.798 167 S HN 0.221 nan 8.310 nan 0.000 0.488 168 F N 1.845 121.793 119.950 -0.003 0.000 2.146 168 F HA 0.077 4.604 4.527 -0.000 0.000 0.298 168 F C 2.005 177.858 175.800 0.088 0.000 1.096 168 F CA -0.036 58.003 58.000 0.065 0.000 1.275 168 F CB -0.806 38.288 39.000 0.158 0.000 1.008 168 F HN 0.141 nan 8.300 nan 0.000 0.480 169 I N -0.367 120.371 120.570 0.281 0.000 2.163 169 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 169 I C 2.349 178.596 176.117 0.218 0.000 1.085 169 I CA 1.458 62.905 61.300 0.245 0.000 1.347 169 I CB -0.509 37.612 38.000 0.201 0.000 1.044 169 I HN 0.054 nan 8.210 nan 0.000 0.408 170 I N -0.002 120.660 120.570 0.154 0.000 2.142 170 I HA -0.341 3.829 4.170 -0.000 0.000 0.240 170 I C 2.708 178.915 176.117 0.150 0.000 1.078 170 I CA 1.328 62.702 61.300 0.124 0.000 1.343 170 I CB -0.459 37.586 38.000 0.075 0.000 1.046 170 I HN 0.354 nan 8.210 nan 0.000 0.405 171 C N 0.675 120.074 119.300 0.165 0.000 2.413 171 C HA -0.169 4.290 4.460 -0.000 0.000 0.276 171 C C 2.729 177.845 174.990 0.211 0.000 1.248 171 C CA 0.799 59.932 59.018 0.191 0.000 1.742 171 C CB -0.914 26.955 27.740 0.214 0.000 2.017 171 C HN 0.444 nan 8.230 nan 0.000 0.481 172 I N -0.027 120.681 120.570 0.231 0.000 2.406 172 I HA -0.187 3.983 4.170 -0.000 0.000 0.249 172 I C 2.631 178.883 176.117 0.224 0.000 1.122 172 I CA 1.336 62.769 61.300 0.221 0.000 1.431 172 I CB -0.456 37.647 38.000 0.172 0.000 1.087 172 I HN 0.442 nan 8.210 nan 0.000 0.424 173 Q N -0.035 119.909 119.800 0.241 0.000 2.187 173 Q HA -0.047 4.293 4.340 -0.000 0.000 0.199 173 Q C 2.200 178.291 176.000 0.151 0.000 0.957 173 Q CA 1.141 57.067 55.803 0.206 0.000 0.857 173 Q CB 0.071 28.916 28.738 0.178 0.000 0.929 173 Q HN 0.505 nan 8.270 nan 0.000 0.453 174 M N -0.536 119.157 119.600 0.155 0.000 2.506 174 M HA 0.017 4.497 4.480 -0.000 0.000 0.260 174 M C 1.392 177.820 176.300 0.214 0.000 1.104 174 M CA 0.952 56.357 55.300 0.174 0.000 1.112 174 M CB 0.354 33.047 32.600 0.155 0.000 1.401 174 M HN 0.214 nan 8.290 nan 0.000 0.473 175 I N -1.993 118.666 120.570 0.149 0.000 3.523 175 I HA -0.024 4.146 4.170 -0.000 0.000 0.244 175 I C 2.159 178.219 176.117 -0.095 0.000 1.110 175 I CA 0.278 61.620 61.300 0.070 0.000 1.517 175 I CB -0.271 37.826 38.000 0.162 0.000 1.505 175 I HN -0.018 nan 8.210 nan 0.000 0.460 176 S N 0.856 116.487 115.700 -0.114 0.000 2.368 176 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 176 S C 1.778 175.984 174.600 -0.657 0.000 1.030 176 S CA 1.292 59.250 58.200 -0.402 0.000 0.999 176 S CB -0.205 62.831 63.200 -0.274 0.000 0.844 176 S HN 0.352 nan 8.310 nan 0.000 0.459 177 E N 1.339 121.390 120.200 -0.248 0.000 2.158 177 E HA 0.117 4.467 4.350 -0.000 0.000 0.191 177 E C 2.306 178.938 176.600 0.053 0.000 0.982 177 E CA 0.809 57.158 56.400 -0.084 0.000 0.823 177 E CB -0.403 29.403 29.700 0.177 0.000 0.766 177 E HN 0.480 nan 8.360 nan 0.000 0.468 178 A N 1.643 124.481 122.820 0.029 0.000 1.898 178 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 178 A C 2.413 179.973 177.584 -0.040 0.000 1.181 178 A CA 1.800 53.877 52.037 0.067 0.000 0.620 178 A CB -0.469 18.594 19.000 0.106 0.000 0.819 178 A HN 0.248 nan 8.150 nan 0.000 0.442 179 A N -0.733 121.975 122.820 -0.186 0.000 1.933 179 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 179 A C 1.869 179.360 177.584 -0.156 0.000 1.175 179 A CA 1.602 53.510 52.037 -0.215 0.000 0.628 179 A CB -0.989 17.834 19.000 -0.295 0.000 0.814 179 A HN 0.766 nan 8.150 nan 0.000 0.444 180 H N -2.982 115.911 119.070 -0.295 0.000 2.457 180 H HA 0.053 4.609 4.556 -0.000 0.000 0.294 180 H C -0.559 174.469 175.328 -0.500 0.000 1.064 180 H CA 0.523 56.246 56.048 -0.541 0.000 1.330 180 H CB 0.049 29.146 29.762 -1.109 0.000 1.395 180 H HN 0.481 nan 8.280 nan 0.000 0.541 181 F N -0.177 119.831 119.950 0.096 0.000 2.579 181 F HA 0.160 4.687 4.527 -0.000 0.000 0.325 181 F C 0.449 176.324 175.800 0.126 0.000 1.162 181 F CA -0.837 57.251 58.000 0.146 0.000 0.946 181 F CB 2.059 41.173 39.000 0.190 0.000 1.211 181 F HN -0.218 nan 8.300 nan 0.000 0.447 182 Q N 1.315 121.287 119.800 0.287 0.000 2.135 182 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 182 Q C 1.774 177.915 176.000 0.235 0.000 0.981 182 Q CA 1.780 57.703 55.803 0.200 0.000 0.856 182 Q CB -0.386 28.449 28.738 0.160 0.000 0.902 182 Q HN 0.797 nan 8.270 nan 0.000 0.425 183 Y N 0.369 120.784 120.300 0.191 0.000 2.165 183 Y HA -0.214 4.335 4.550 -0.000 0.000 0.286 183 Y C 1.703 177.661 175.900 0.097 0.000 1.155 183 Y CA 1.555 59.730 58.100 0.126 0.000 1.164 183 Y CB 0.033 38.551 38.460 0.098 0.000 0.978 183 Y HN 0.077 nan 8.280 nan 0.000 0.513 184 I N -0.230 120.513 120.570 0.288 0.000 2.500 184 I HA -0.188 3.982 4.170 -0.000 0.000 0.252 184 I C 2.413 178.601 176.117 0.118 0.000 1.142 184 I CA 1.202 62.604 61.300 0.171 0.000 1.451 184 I CB -0.365 37.761 38.000 0.211 0.000 1.093 184 I HN 0.321 nan 8.210 nan 0.000 0.430 185 E N 1.426 121.716 120.200 0.149 0.000 2.110 185 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 185 E C 2.242 178.918 176.600 0.127 0.000 0.988 185 E CA 1.391 57.893 56.400 0.170 0.000 0.804 185 E CB -0.122 29.640 29.700 0.104 0.000 0.745 185 E HN 0.490 nan 8.360 nan 0.000 0.458 186 G N 1.102 109.915 108.800 0.023 0.000 2.418 186 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 186 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 186 G C 1.456 176.303 174.900 -0.088 0.000 1.158 186 G CA 0.540 45.614 45.100 -0.044 0.000 0.771 186 G HN 0.204 nan 8.290 nan 0.000 0.545 187 E N 0.097 120.206 120.200 -0.151 0.000 2.085 187 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 187 E C 2.640 179.202 176.600 -0.064 0.000 0.994 187 E CA 0.931 57.254 56.400 -0.129 0.000 0.801 187 E CB -0.233 29.395 29.700 -0.120 0.000 0.743 187 E HN 0.308 nan 8.360 nan 0.000 0.453 188 M N -0.048 119.528 119.600 -0.040 0.000 2.200 188 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 188 M C 2.166 178.358 176.300 -0.180 0.000 1.066 188 M CA 1.147 56.371 55.300 -0.125 0.000 1.127 188 M CB -0.898 31.607 32.600 -0.159 0.000 1.379 188 M HN -0.010 nan 8.290 nan 0.000 0.420 189 R N -0.452 120.014 120.500 -0.056 0.000 2.105 189 R HA -0.105 4.234 4.340 -0.000 0.000 0.239 189 R C 2.231 178.478 176.300 -0.088 0.000 1.135 189 R CA 1.905 57.987 56.100 -0.031 0.000 0.967 189 R CB -0.697 29.638 30.300 0.058 0.000 0.861 189 R HN 0.367 nan 8.270 nan 0.000 0.442 190 T N 0.333 114.846 114.554 -0.068 0.000 2.708 190 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 190 T C 1.745 176.426 174.700 -0.032 0.000 1.037 190 T CA 1.324 63.397 62.100 -0.044 0.000 1.146 190 T CB -0.150 68.736 68.868 0.030 0.000 0.865 190 T HN 0.270 nan 8.240 nan 0.000 0.435 191 R N 0.292 120.773 120.500 -0.032 0.000 2.083 191 R HA -0.017 4.323 4.340 -0.000 0.000 0.237 191 R C 2.456 178.722 176.300 -0.056 0.000 1.137 191 R CA 1.396 57.482 56.100 -0.023 0.000 0.951 191 R CB -0.497 29.773 30.300 -0.052 0.000 0.851 191 R HN 0.421 nan 8.270 nan 0.000 0.434 192 I N -0.141 120.361 120.570 -0.114 0.000 2.252 192 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 192 I C 2.716 178.754 176.117 -0.133 0.000 1.102 192 I CA 1.016 62.251 61.300 -0.108 0.000 1.385 192 I CB -0.325 37.605 38.000 -0.117 0.000 1.064 192 I HN 0.165 nan 8.210 nan 0.000 0.414 193 R N 0.765 121.121 120.500 -0.241 0.000 2.094 193 R HA -0.221 4.119 4.340 -0.000 0.000 0.239 193 R C 1.838 177.861 176.300 -0.462 0.000 1.137 193 R CA 2.051 57.889 56.100 -0.436 0.000 0.943 193 R CB -0.234 29.621 30.300 -0.742 0.000 0.850 193 R HN 0.284 nan 8.270 nan 0.000 0.433 194 Y N 0.341 120.632 120.300 -0.015 0.000 2.461 194 Y HA 0.157 4.707 4.550 -0.000 0.000 0.277 194 Y C 0.448 176.336 175.900 -0.019 0.000 1.182 194 Y CA -0.081 58.010 58.100 -0.016 0.000 1.276 194 Y CB -0.722 37.728 38.460 -0.017 0.000 1.087 194 Y HN 0.278 nan 8.280 nan 0.000 0.519 195 N N 1.152 119.879 118.700 0.046 0.000 2.716 195 N HA -0.254 4.486 4.740 -0.000 0.000 0.250 195 N C -0.262 175.270 175.510 0.037 0.000 1.033 195 N CA -0.042 53.021 53.050 0.021 0.000 0.727 195 N CB -0.285 38.210 38.487 0.012 0.000 0.950 195 N HN 0.231 nan 8.380 nan 0.000 0.541 196 R N 0.632 121.165 120.500 0.055 0.000 2.549 196 R HA 0.467 4.807 4.340 -0.000 0.000 0.267 196 R C 0.031 176.341 176.300 0.016 0.000 1.045 196 R CA -0.277 55.850 56.100 0.044 0.000 1.115 196 R CB 0.828 31.170 30.300 0.071 0.000 1.121 196 R HN 0.398 nan 8.270 nan 0.000 0.543 197 R N -0.921 119.585 120.500 0.011 0.000 2.538 197 R HA 0.725 5.065 4.340 -0.000 0.000 0.292 197 R C -1.503 174.800 176.300 0.006 0.000 1.008 197 R CA -0.696 55.406 56.100 0.004 0.000 0.896 197 R CB 1.712 32.014 30.300 0.002 0.000 1.187 197 R HN 0.686 nan 8.270 nan 0.000 0.440 198 S N 1.385 117.088 115.700 0.005 0.000 2.550 198 S HA 0.732 5.202 4.470 -0.000 0.000 0.270 198 S C -0.421 174.182 174.600 0.005 0.000 1.145 198 S CA -0.895 57.308 58.200 0.005 0.000 0.852 198 S CB 1.616 64.820 63.200 0.006 0.000 1.119 198 S HN 0.914 nan 8.310 nan 0.000 0.465 199 A N 2.311 125.134 122.820 0.005 0.000 2.466 199 A HA 0.627 4.947 4.320 -0.000 0.000 0.238 199 A C -2.255 175.332 177.584 0.005 0.000 1.074 199 A CA -1.109 50.931 52.037 0.005 0.000 0.774 199 A CB -0.818 18.184 19.000 0.002 0.000 1.015 199 A HN 0.683 nan 8.150 nan 0.000 0.498 200 P HA 0.178 nan 4.420 nan 0.000 0.271 200 P C -0.860 176.444 177.300 0.007 0.000 1.216 200 P CA -0.113 62.991 63.100 0.006 0.000 0.771 200 P CB 0.576 32.275 31.700 -0.002 0.000 0.864 201 D N 3.587 124.000 120.400 0.022 0.000 2.398 201 D HA 0.144 4.784 4.640 -0.000 0.000 0.247 201 D C -1.772 174.540 176.300 0.020 0.000 1.227 201 D CA -1.726 52.289 54.000 0.024 0.000 0.980 201 D CB -0.677 40.147 40.800 0.039 0.000 1.106 201 D HN 0.085 nan 8.370 nan 0.000 0.493 202 P HA -0.214 nan 4.420 nan 0.000 0.216 202 P C 1.342 178.644 177.300 0.003 0.000 1.150 202 P CA 2.128 65.231 63.100 0.006 0.000 0.843 202 P CB -0.116 31.592 31.700 0.013 0.000 0.787 203 S N -1.549 114.168 115.700 0.029 0.000 2.382 203 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 203 S C 1.964 176.527 174.600 -0.062 0.000 1.027 203 S CA 1.373 59.568 58.200 -0.010 0.000 0.991 203 S CB -1.683 61.532 63.200 0.025 0.000 0.823 203 S HN -0.041 nan 8.310 nan 0.000 0.469 204 V N 2.436 122.367 119.914 0.027 0.000 2.244 204 V HA -0.118 4.002 4.120 -0.000 0.000 0.244 204 V C 2.494 178.534 176.094 -0.089 0.000 1.042 204 V CA 1.930 64.229 62.300 -0.000 0.000 1.006 204 V CB -0.773 31.080 31.823 0.050 0.000 0.641 204 V HN 0.476 nan 8.190 nan 0.000 0.446 205 I N 0.201 120.725 120.570 -0.076 0.000 2.226 205 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 205 I C 2.516 178.574 176.117 -0.098 0.000 1.100 205 I CA 1.920 63.154 61.300 -0.110 0.000 1.374 205 I CB -0.745 37.200 38.000 -0.092 0.000 1.057 205 I HN 0.339 nan 8.210 nan 0.000 0.413 206 T N 1.274 115.778 114.554 -0.083 0.000 2.821 206 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 206 T C 1.977 176.622 174.700 -0.091 0.000 1.046 206 T CA 1.094 63.150 62.100 -0.074 0.000 1.139 206 T CB -0.286 68.539 68.868 -0.071 0.000 0.871 206 T HN 0.235 nan 8.240 nan 0.000 0.454 207 L N 0.706 121.814 121.223 -0.191 0.000 2.017 207 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 207 L C 2.792 179.603 176.870 -0.098 0.000 1.073 207 L CA 1.557 56.202 54.840 -0.324 0.000 0.745 207 L CB -0.546 41.018 42.059 -0.825 0.000 0.894 207 L HN 0.341 nan 8.230 nan 0.000 0.432 208 E N -0.090 120.073 120.200 -0.061 0.000 2.058 208 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 208 E C 1.889 178.651 176.600 0.270 0.000 0.997 208 E CA 1.327 57.844 56.400 0.194 0.000 0.801 208 E CB -0.161 29.553 29.700 0.024 0.000 0.746 208 E HN 0.449 nan 8.360 nan 0.000 0.450 209 N N 0.371 119.143 118.700 0.119 0.000 2.244 209 N HA -0.093 4.646 4.740 -0.000 0.000 0.183 209 N C 1.500 177.112 175.510 0.171 0.000 1.016 209 N CA 1.364 54.495 53.050 0.134 0.000 0.866 209 N CB -0.023 38.489 38.487 0.041 0.000 0.980 209 N HN 0.105 nan 8.380 nan 0.000 0.430 210 S N -1.725 114.079 115.700 0.172 0.000 2.575 210 S HA 0.075 4.545 4.470 -0.000 0.000 0.237 210 S C 1.315 176.056 174.600 0.235 0.000 0.975 210 S CA -0.745 57.540 58.200 0.141 0.000 0.960 210 S CB -0.469 62.761 63.200 0.050 0.000 0.822 210 S HN 0.423 nan 8.310 nan 0.000 0.472 211 W N 3.027 124.455 121.300 0.213 0.000 2.335 211 W HA 0.005 4.665 4.660 -0.000 0.000 0.311 211 W C 2.046 178.568 176.519 0.004 0.000 1.213 211 W CA 1.825 59.277 57.345 0.178 0.000 1.274 211 W CB -0.880 28.679 29.460 0.164 0.000 1.148 211 W HN 0.348 nan 8.180 nan 0.000 0.498 212 G N -0.067 108.689 108.800 -0.073 0.000 2.402 212 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 212 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 212 G C 1.507 176.247 174.900 -0.267 0.000 1.162 212 G CA 1.166 46.085 45.100 -0.301 0.000 0.777 212 G HN 0.237 nan 8.290 nan 0.000 0.539 213 R N 0.309 120.720 120.500 -0.149 0.000 2.115 213 R HA 0.201 4.540 4.340 -0.000 0.000 0.226 213 R C 2.432 178.589 176.300 -0.238 0.000 1.100 213 R CA 0.857 56.856 56.100 -0.168 0.000 0.980 213 R CB -0.711 29.525 30.300 -0.105 0.000 0.875 213 R HN 0.389 nan 8.270 nan 0.000 0.445 214 L N -0.238 120.864 121.223 -0.202 0.000 2.056 214 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 214 L C 2.233 178.927 176.870 -0.293 0.000 1.078 214 L CA 1.573 56.288 54.840 -0.207 0.000 0.749 214 L CB -0.425 41.610 42.059 -0.041 0.000 0.901 214 L HN 0.204 nan 8.230 nan 0.000 0.433 215 S N -0.622 114.837 115.700 -0.402 0.000 2.359 215 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 215 S C 1.971 176.368 174.600 -0.338 0.000 1.035 215 S CA 2.015 59.957 58.200 -0.430 0.000 1.018 215 S CB -0.428 62.374 63.200 -0.662 0.000 0.876 215 S HN 0.486 nan 8.310 nan 0.000 0.448 216 T N 2.448 116.805 114.554 -0.327 0.000 2.737 216 T HA 0.000 4.350 4.350 -0.000 0.000 0.265 216 T C 2.195 176.707 174.700 -0.312 0.000 1.038 216 T CA 1.166 63.099 62.100 -0.279 0.000 1.144 216 T CB -0.639 68.087 68.868 -0.237 0.000 0.866 216 T HN 0.456 nan 8.240 nan 0.000 0.434 217 A N 1.298 123.859 122.820 -0.431 0.000 1.917 217 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 217 A C 2.329 179.533 177.584 -0.634 0.000 1.182 217 A CA 1.402 53.026 52.037 -0.687 0.000 0.633 217 A CB -0.904 17.405 19.000 -1.151 0.000 0.819 217 A HN 0.528 nan 8.150 nan 0.000 0.448 218 I N -0.908 119.421 120.570 -0.402 0.000 2.202 218 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 218 I C 2.723 178.820 176.117 -0.034 0.000 1.091 218 I CA 1.631 62.892 61.300 -0.065 0.000 1.368 218 I CB -0.427 37.574 38.000 0.002 0.000 1.058 218 I HN 0.426 nan 8.210 nan 0.000 0.410 219 Q N 0.211 119.946 119.800 -0.109 0.000 2.297 219 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 219 Q C 1.219 177.168 176.000 -0.084 0.000 0.962 219 Q CA 0.760 56.506 55.803 -0.096 0.000 0.879 219 Q CB 0.166 28.790 28.738 -0.190 0.000 0.947 219 Q HN 0.411 nan 8.270 nan 0.000 0.462 220 E N 0.590 120.725 120.200 -0.108 0.000 2.444 220 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 220 E C 0.126 176.708 176.600 -0.030 0.000 1.041 220 E CA 0.024 56.375 56.400 -0.081 0.000 0.883 220 E CB 0.468 30.100 29.700 -0.113 0.000 1.024 220 E HN 0.201 nan 8.360 nan 0.000 0.470 221 S N 1.056 116.767 115.700 0.018 0.000 2.592 221 S HA 0.225 4.695 4.470 -0.000 0.000 0.271 221 S C 0.451 175.101 174.600 0.084 0.000 1.326 221 S CA -0.728 57.527 58.200 0.090 0.000 1.024 221 S CB 0.975 64.282 63.200 0.178 0.000 0.921 221 S HN -0.082 nan 8.310 nan 0.000 0.527 222 N N 2.262 121.011 118.700 0.082 0.000 2.508 222 N HA 0.131 4.871 4.740 -0.000 0.000 0.253 222 N C -0.186 175.364 175.510 0.067 0.000 1.145 222 N CA 0.214 53.302 53.050 0.063 0.000 0.973 222 N CB 0.149 38.666 38.487 0.050 0.000 1.305 222 N HN 0.713 nan 8.380 nan 0.000 0.506 223 Q N 0.171 120.030 119.800 0.098 0.000 2.480 223 Q HA -0.276 4.064 4.340 -0.000 0.000 0.265 223 Q C 0.863 176.913 176.000 0.084 0.000 1.072 223 Q CA 0.891 56.774 55.803 0.133 0.000 1.018 223 Q CB -1.484 27.301 28.738 0.079 0.000 1.433 223 Q HN 0.923 nan 8.270 nan 0.000 0.513 224 G N -2.073 106.696 108.800 -0.051 0.000 2.278 224 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.210 224 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.210 224 G C 0.166 174.979 174.900 -0.145 0.000 1.000 224 G CA -0.184 44.744 45.100 -0.287 0.000 0.635 224 G HN 1.044 nan 8.290 nan 0.000 0.495 225 A N 1.190 123.989 122.820 -0.035 0.000 2.362 225 A HA 0.682 5.002 4.320 -0.000 0.000 0.276 225 A C -0.081 177.603 177.584 0.166 0.000 1.153 225 A CA -0.273 51.757 52.037 -0.011 0.000 0.813 225 A CB 0.106 19.115 19.000 0.014 0.000 1.081 225 A HN 0.485 nan 8.150 nan 0.000 0.507 226 F N 1.523 121.467 119.950 -0.009 0.000 2.399 226 F HA 0.425 4.952 4.527 -0.000 0.000 0.342 226 F C 1.441 177.243 175.800 0.002 0.000 1.106 226 F CA -0.653 57.333 58.000 -0.025 0.000 1.196 226 F CB 0.916 39.884 39.000 -0.053 0.000 1.163 226 F HN 0.705 nan 8.300 nan 0.000 0.547 227 A N 2.146 125.073 122.820 0.177 0.000 1.897 227 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 227 A C 0.870 178.511 177.584 0.094 0.000 1.181 227 A CA 1.022 53.117 52.037 0.098 0.000 0.620 227 A CB -0.359 18.664 19.000 0.038 0.000 0.821 227 A HN 0.532 nan 8.150 nan 0.000 0.443 228 S N 0.695 116.436 115.700 0.068 0.000 2.482 228 S HA 0.557 5.027 4.470 -0.000 0.000 0.303 228 S C -2.774 171.856 174.600 0.050 0.000 1.091 228 S CA -1.137 57.088 58.200 0.041 0.000 1.057 228 S CB 1.901 65.092 63.200 -0.015 0.000 1.031 228 S HN 0.336 nan 8.310 nan 0.000 0.485 229 P HA 0.363 nan 4.420 nan 0.000 0.274 229 P C -1.035 176.184 177.300 -0.135 0.000 1.231 229 P CA -0.342 62.653 63.100 -0.175 0.000 0.790 229 P CB 0.642 31.961 31.700 -0.636 0.000 0.951 230 I N 1.859 122.357 120.570 -0.121 0.000 2.404 230 I HA 0.221 4.391 4.170 -0.000 0.000 0.293 230 I C 0.689 176.667 176.117 -0.230 0.000 0.992 230 I CA -0.745 60.472 61.300 -0.139 0.000 1.149 230 I CB 1.592 39.537 38.000 -0.091 0.000 1.315 230 I HN 0.180 nan 8.210 nan 0.000 0.446 231 Q N 6.465 126.144 119.800 -0.201 0.000 2.296 231 Q HA 0.539 4.879 4.340 -0.000 0.000 0.257 231 Q C -0.744 175.106 176.000 -0.250 0.000 0.942 231 Q CA -0.328 55.338 55.803 -0.229 0.000 0.939 231 Q CB 2.194 30.854 28.738 -0.130 0.000 1.198 231 Q HN 0.547 nan 8.270 nan 0.000 0.429 232 L N 1.006 121.976 121.223 -0.422 0.000 2.391 232 L HA 0.505 4.845 4.340 -0.000 0.000 0.266 232 L C -0.028 176.760 176.870 -0.135 0.000 1.035 232 L CA -0.968 53.668 54.840 -0.341 0.000 0.877 232 L CB 1.197 42.932 42.059 -0.539 0.000 1.504 232 L HN 0.470 nan 8.230 nan 0.000 0.503 233 Q N -0.213 119.604 119.800 0.029 0.000 2.397 233 Q HA 0.480 4.820 4.340 -0.000 0.000 0.275 233 Q C -1.219 174.918 176.000 0.229 0.000 1.090 233 Q CA -0.824 55.073 55.803 0.157 0.000 0.809 233 Q CB 3.216 31.989 28.738 0.058 0.000 1.362 233 Q HN 0.414 nan 8.270 nan 0.000 0.431 234 R N 0.360 120.974 120.500 0.191 0.000 2.531 234 R HA 0.314 4.654 4.340 -0.000 0.000 0.260 234 R C 1.189 177.524 176.300 0.059 0.000 1.144 234 R CA -0.355 55.788 56.100 0.070 0.000 1.171 234 R CB 0.606 30.881 30.300 -0.041 0.000 1.199 234 R HN 0.520 nan 8.270 nan 0.000 0.594 235 R N 1.015 121.548 120.500 0.054 0.000 2.105 235 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 235 R C 1.429 177.750 176.300 0.036 0.000 1.135 235 R CA 1.684 57.819 56.100 0.059 0.000 0.967 235 R CB -0.279 30.057 30.300 0.060 0.000 0.861 235 R HN 0.613 nan 8.270 nan 0.000 0.442 236 N N -0.105 118.609 118.700 0.024 0.000 2.370 236 N HA -0.010 4.730 4.740 -0.000 0.000 0.198 236 N C 0.894 176.416 175.510 0.020 0.000 1.156 236 N CA 1.038 54.098 53.050 0.016 0.000 0.839 236 N CB 0.837 39.329 38.487 0.008 0.000 0.989 236 N HN 0.328 nan 8.380 nan 0.000 0.468 237 G N -0.113 108.705 108.800 0.029 0.000 2.176 237 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.253 237 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.253 237 G C -0.147 174.778 174.900 0.042 0.000 0.979 237 G CA 0.287 45.405 45.100 0.031 0.000 0.641 237 G HN 0.490 nan 8.290 nan 0.000 0.530 238 S N 0.723 116.450 115.700 0.045 0.000 2.533 238 S HA 0.474 4.944 4.470 -0.000 0.000 0.282 238 S C 0.417 175.086 174.600 0.115 0.000 1.304 238 S CA 0.113 58.348 58.200 0.058 0.000 1.063 238 S CB 1.800 65.023 63.200 0.038 0.000 0.881 238 S HN 0.529 nan 8.310 nan 0.000 0.493 239 K N 1.823 122.287 120.400 0.108 0.000 2.258 239 K HA 0.523 4.843 4.320 -0.000 0.000 0.264 239 K C -0.534 176.213 176.600 0.244 0.000 1.007 239 K CA -0.282 56.083 56.287 0.129 0.000 0.941 239 K CB 0.164 32.698 32.500 0.058 0.000 0.966 239 K HN 0.546 nan 8.250 nan 0.000 0.480 240 F N -1.298 118.639 119.950 -0.021 0.000 2.654 240 F HA 0.544 5.071 4.527 -0.000 0.000 0.308 240 F C -1.029 174.749 175.800 -0.037 0.000 1.108 240 F CA -0.949 57.043 58.000 -0.013 0.000 0.957 240 F CB 1.130 40.126 39.000 -0.007 0.000 1.309 240 F HN 0.260 nan 8.300 nan 0.000 0.446 241 S N 1.573 117.268 115.700 -0.008 0.000 2.541 241 S HA 0.717 5.187 4.470 -0.000 0.000 0.283 241 S C -0.760 173.661 174.600 -0.299 0.000 1.196 241 S CA -0.721 57.319 58.200 -0.266 0.000 1.062 241 S CB 1.695 64.733 63.200 -0.270 0.000 1.009 241 S HN 0.570 nan 8.310 nan 0.000 0.502 242 V N 3.675 123.326 119.914 -0.439 0.000 2.398 242 V HA 0.293 4.413 4.120 -0.000 0.000 0.286 242 V C -0.677 175.125 176.094 -0.485 0.000 1.026 242 V CA -0.290 61.826 62.300 -0.307 0.000 0.868 242 V CB 0.829 32.539 31.823 -0.189 0.000 0.982 242 V HN 0.995 nan 8.190 nan 0.000 0.443 243 Y N 1.633 121.777 120.300 -0.260 0.000 2.430 243 Y HA 0.359 4.909 4.550 -0.000 0.000 0.248 243 Y C 0.713 176.177 175.900 -0.726 0.000 1.108 243 Y CA -0.367 57.543 58.100 -0.317 0.000 1.264 243 Y CB 0.932 39.294 38.460 -0.163 0.000 1.172 243 Y HN 0.655 nan 8.280 nan 0.000 0.520 244 D N -1.902 118.050 120.400 -0.746 0.000 2.661 244 D HA 0.196 4.836 4.640 -0.000 0.000 0.228 244 D C 0.225 176.076 176.300 -0.749 0.000 1.183 244 D CA -0.346 53.215 54.000 -0.731 0.000 0.844 244 D CB 2.315 42.943 40.800 -0.288 0.000 1.555 244 D HN -0.176 nan 8.370 nan 0.000 0.453 245 V N 2.263 121.866 119.914 -0.518 0.000 2.913 245 V HA -0.136 3.984 4.120 -0.000 0.000 0.260 245 V C 1.689 177.721 176.094 -0.103 0.000 1.098 245 V CA 2.626 64.815 62.300 -0.185 0.000 1.121 245 V CB -0.596 31.127 31.823 -0.167 0.000 0.714 245 V HN 0.694 nan 8.190 nan 0.000 0.487 246 S N 1.460 117.092 115.700 -0.114 0.000 2.382 246 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 246 S C 1.875 176.478 174.600 0.004 0.000 1.027 246 S CA 1.770 59.949 58.200 -0.035 0.000 0.991 246 S CB -0.856 62.324 63.200 -0.035 0.000 0.823 246 S HN 0.842 nan 8.310 nan 0.000 0.469 247 I N -1.272 119.298 120.570 0.001 0.000 3.111 247 I HA 0.200 4.370 4.170 -0.000 0.000 0.272 247 I C 1.812 177.981 176.117 0.086 0.000 1.268 247 I CA 0.719 62.052 61.300 0.055 0.000 1.467 247 I CB -0.398 37.655 38.000 0.088 0.000 1.087 247 I HN 0.159 nan 8.210 nan 0.000 0.467 248 L N 0.591 121.861 121.223 0.077 0.000 2.509 248 L HA 0.140 4.480 4.340 -0.000 0.000 0.222 248 L C 2.395 179.342 176.870 0.129 0.000 1.123 248 L CA 0.421 55.335 54.840 0.122 0.000 0.856 248 L CB -0.236 41.906 42.059 0.137 0.000 0.985 248 L HN 0.249 nan 8.230 nan 0.000 0.456 249 I N 1.208 121.837 120.570 0.099 0.000 2.286 249 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 249 I C -0.262 175.921 176.117 0.111 0.000 1.115 249 I CA 1.219 62.578 61.300 0.098 0.000 1.392 249 I CB -1.218 36.829 38.000 0.078 0.000 1.065 249 I HN 0.256 nan 8.210 nan 0.000 0.418 250 P HA 0.027 nan 4.420 nan 0.000 0.245 250 P C 1.401 178.813 177.300 0.187 0.000 1.212 250 P CA 1.125 64.304 63.100 0.132 0.000 0.774 250 P CB 0.198 31.968 31.700 0.117 0.000 0.999 251 I N -0.965 119.735 120.570 0.216 0.000 3.194 251 I HA 0.166 4.336 4.170 -0.000 0.000 0.271 251 I C 1.401 177.764 176.117 0.409 0.000 1.150 251 I CA -0.063 61.421 61.300 0.307 0.000 1.440 251 I CB 0.418 38.561 38.000 0.239 0.000 1.276 251 I HN -0.168 nan 8.210 nan 0.000 0.457 252 I N 0.909 121.666 120.570 0.310 0.000 2.353 252 I HA 0.359 4.528 4.170 -0.000 0.000 0.293 252 I C 0.926 177.099 176.117 0.094 0.000 0.992 252 I CA -0.093 61.326 61.300 0.198 0.000 1.268 252 I CB 1.800 39.875 38.000 0.125 0.000 1.387 252 I HN 0.048 nan 8.210 nan 0.000 0.478 253 A N 7.847 130.686 122.820 0.031 0.000 2.115 253 A HA 0.460 4.780 4.320 -0.000 0.000 0.211 253 A C 0.259 177.856 177.584 0.022 0.000 1.169 253 A CA 0.367 52.424 52.037 0.033 0.000 0.787 253 A CB 0.135 19.152 19.000 0.028 0.000 0.858 253 A HN 0.587 nan 8.150 nan 0.000 0.474 254 L N -0.747 120.493 121.223 0.028 0.000 2.505 254 L HA 0.552 4.892 4.340 -0.000 0.000 0.259 254 L C -1.000 175.964 176.870 0.157 0.000 0.952 254 L CA -0.349 54.542 54.840 0.084 0.000 0.840 254 L CB 2.141 44.271 42.059 0.119 0.000 1.358 254 L HN 0.137 nan 8.230 nan 0.000 0.409 255 M N 2.125 121.763 119.600 0.063 0.000 2.535 255 M HA 0.486 4.966 4.480 -0.000 0.000 0.314 255 M C -0.659 175.547 176.300 -0.157 0.000 1.153 255 M CA -0.923 54.291 55.300 -0.144 0.000 0.924 255 M CB 2.917 35.396 32.600 -0.201 0.000 1.710 255 M HN 0.345 nan 8.290 nan 0.000 0.451 256 V N 2.517 122.123 119.914 -0.514 0.000 2.775 256 V HA 0.136 4.256 4.120 -0.000 0.000 0.299 256 V C -1.038 174.959 176.094 -0.162 0.000 1.062 256 V CA -0.105 62.032 62.300 -0.271 0.000 1.063 256 V CB 0.880 32.416 31.823 -0.479 0.000 0.994 256 V HN 0.697 nan 8.190 nan 0.000 0.483 257 Y N 6.957 127.179 120.300 -0.130 0.000 2.544 257 Y HA 0.273 4.823 4.550 -0.000 0.000 0.330 257 Y C 1.237 177.065 175.900 -0.119 0.000 1.136 257 Y CA 0.272 58.309 58.100 -0.106 0.000 1.417 257 Y CB 0.478 38.899 38.460 -0.066 0.000 1.229 257 Y HN 0.667 nan 8.280 nan 0.000 0.532 258 R N 3.744 124.004 120.500 -0.400 0.000 2.243 258 R HA 0.218 4.558 4.340 -0.000 0.000 0.193 258 R C -0.266 175.853 176.300 -0.303 0.000 0.933 258 R CA 1.000 56.946 56.100 -0.257 0.000 1.105 258 R CB -0.238 29.907 30.300 -0.259 0.000 1.169 258 R HN 0.713 nan 8.270 nan 0.000 0.599 259 C N -1.784 117.170 119.300 -0.576 0.000 3.318 259 C HA 0.860 5.320 4.460 -0.000 0.000 0.322 259 C C -0.165 174.522 174.990 -0.504 0.000 1.398 259 C CA -1.597 57.207 59.018 -0.358 0.000 1.339 259 C CB 1.078 28.703 27.740 -0.192 0.000 1.668 259 C HN 0.351 nan 8.230 nan 0.000 0.462 260 A N 1.799 124.533 122.820 -0.143 0.000 2.351 260 A HA 0.763 5.083 4.320 -0.000 0.000 0.257 260 A C -2.136 175.399 177.584 -0.083 0.000 1.087 260 A CA -0.770 51.246 52.037 -0.034 0.000 0.798 260 A CB -0.396 18.645 19.000 0.069 0.000 1.033 260 A HN 0.870 nan 8.150 nan 0.000 0.488 261 P HA 0.223 nan 4.420 nan 0.000 0.271 261 P C -2.349 174.928 177.300 -0.038 0.000 1.220 261 P CA -0.746 62.317 63.100 -0.060 0.000 0.768 261 P CB -0.125 31.545 31.700 -0.050 0.000 0.848 262 P HA 0.170 nan 4.420 nan 0.000 0.270 262 P C -1.979 175.310 177.300 -0.020 0.000 1.227 262 P CA -0.546 62.541 63.100 -0.022 0.000 0.788 262 P CB -0.993 30.699 31.700 -0.014 0.000 0.926 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 263 P CB 0.000 31.696 31.700 -0.007 0.000 0.726