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 12e8_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSQKF MSTSVGDRVS ITcKASQNVG TAVAWYQQKP GQSPKLMIYS DATA SEQUENCE ASNRYTGVPD RFTGSGSGTD FTLTISNMQS EDLADYFcQQ YSSYPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSATDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.305 176.300 0.009 0.000 2.045 1 D CA 0.000 54.010 54.000 0.016 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 I N 1.297 121.868 120.570 0.000 0.000 2.416 2 I HA 0.210 4.381 4.170 0.001 0.000 0.288 2 I C 0.128 176.239 176.117 -0.010 0.000 1.051 2 I CA -0.629 60.665 61.300 -0.010 0.000 1.375 2 I CB 0.962 38.944 38.000 -0.030 0.000 1.407 2 I HN 0.049 nan 8.210 nan 0.000 0.516 3 V N 7.746 127.660 119.914 0.001 0.000 2.406 3 V HA 0.248 4.369 4.120 0.001 0.000 0.272 3 V C 0.353 176.450 176.094 0.006 0.000 1.043 3 V CA -0.423 61.882 62.300 0.008 0.000 0.915 3 V CB 1.131 32.964 31.823 0.017 0.000 0.988 3 V HN 0.553 nan 8.190 nan 0.000 0.466 4 M N 4.108 123.709 119.600 0.002 0.000 2.047 4 M HA 0.338 4.818 4.480 0.001 0.000 0.342 4 M C -0.052 176.268 176.300 0.034 0.000 1.058 4 M CA -0.130 55.168 55.300 -0.004 0.000 0.991 4 M CB 0.878 33.446 32.600 -0.053 0.000 1.474 4 M HN 0.525 nan 8.290 nan 0.000 0.419 5 T N 3.853 118.438 114.554 0.052 0.000 2.733 5 T HA 0.382 4.732 4.350 0.001 0.000 0.294 5 T C 0.232 174.991 174.700 0.099 0.000 0.956 5 T CA -0.412 61.729 62.100 0.068 0.000 0.987 5 T CB 0.718 69.623 68.868 0.062 0.000 0.920 5 T HN 0.459 nan 8.240 nan 0.000 0.470 6 Q N 2.002 121.867 119.800 0.108 0.000 2.506 6 Q HA 0.220 4.560 4.340 0.001 0.000 0.242 6 Q C 1.209 177.274 176.000 0.108 0.000 1.060 6 Q CA -0.465 55.426 55.803 0.147 0.000 0.826 6 Q CB 0.991 29.841 28.738 0.188 0.000 1.169 6 Q HN 0.883 nan 8.270 nan 0.000 0.521 7 S N 1.725 117.486 115.700 0.101 0.000 2.419 7 S HA -0.127 4.343 4.470 0.001 0.000 0.235 7 S C 0.726 175.371 174.600 0.074 0.000 1.019 7 S CA 0.845 59.092 58.200 0.078 0.000 0.982 7 S CB 0.199 63.443 63.200 0.074 0.000 0.789 7 S HN 0.460 nan 8.310 nan 0.000 0.490 8 Q N 0.911 120.762 119.800 0.086 0.000 2.360 8 Q HA 0.402 4.743 4.340 0.001 0.000 0.254 8 Q C 0.047 176.067 176.000 0.034 0.000 0.975 8 Q CA -0.163 55.688 55.803 0.080 0.000 0.912 8 Q CB 1.754 30.552 28.738 0.099 0.000 1.212 8 Q HN 0.249 nan 8.270 nan 0.000 0.452 9 K N 1.204 121.584 120.400 -0.033 0.000 2.103 9 K HA 0.073 4.393 4.320 0.001 0.000 0.204 9 K C -0.125 176.126 176.600 -0.581 0.000 1.052 9 K CA 1.136 57.237 56.287 -0.309 0.000 0.945 9 K CB 0.388 32.657 32.500 -0.385 0.000 0.722 9 K HN 0.302 nan 8.250 nan 0.000 0.443 10 F N -0.868 119.145 119.950 0.105 0.000 2.599 10 F HA 0.511 5.038 4.527 0.001 0.000 0.311 10 F C -0.546 175.317 175.800 0.106 0.000 1.076 10 F CA -0.945 57.122 58.000 0.112 0.000 0.937 10 F CB 1.674 40.726 39.000 0.086 0.000 1.282 10 F HN -0.345 nan 8.300 nan 0.000 0.460 11 M N 1.968 121.760 119.600 0.320 0.000 2.238 11 M HA 0.297 4.777 4.480 0.001 0.000 0.278 11 M C -1.003 175.424 176.300 0.211 0.000 1.040 11 M CA -0.666 54.762 55.300 0.213 0.000 0.969 11 M CB 2.600 35.292 32.600 0.152 0.000 1.694 11 M HN 0.656 nan 8.290 nan 0.000 0.472 12 S N 1.854 117.664 115.700 0.184 0.000 2.537 12 S HA 0.800 5.270 4.470 0.001 0.000 0.275 12 S C -0.091 174.593 174.600 0.139 0.000 1.272 12 S CA -0.346 57.970 58.200 0.193 0.000 1.050 12 S CB 1.179 64.510 63.200 0.219 0.000 0.961 12 S HN 0.774 nan 8.310 nan 0.000 0.496 13 T N -0.450 114.178 114.554 0.124 0.000 2.812 13 T HA 0.783 5.134 4.350 0.001 0.000 0.294 13 T C -0.646 174.088 174.700 0.056 0.000 1.159 13 T CA -0.815 61.330 62.100 0.075 0.000 1.008 13 T CB 1.408 70.312 68.868 0.061 0.000 1.289 13 T HN 0.634 nan 8.240 nan 0.000 0.514 14 S N 0.185 115.901 115.700 0.027 0.000 2.569 14 S HA 0.657 5.128 4.470 0.001 0.000 0.280 14 S C -0.184 174.415 174.600 -0.002 0.000 1.111 14 S CA -0.740 57.466 58.200 0.010 0.000 0.887 14 S CB 1.732 64.933 63.200 0.003 0.000 1.095 14 S HN 1.272 nan 8.310 nan 0.000 0.476 15 V N 2.084 121.995 119.914 -0.006 0.000 2.763 15 V HA 0.523 4.644 4.120 0.001 0.000 0.306 15 V C 1.129 177.209 176.094 -0.023 0.000 1.059 15 V CA 1.661 63.953 62.300 -0.015 0.000 1.138 15 V CB 0.082 31.898 31.823 -0.011 0.000 0.940 15 V HN 1.560 nan 8.190 nan 0.000 0.489 16 G N 3.922 112.701 108.800 -0.035 0.000 2.258 16 G HA2 -0.209 3.751 3.960 0.001 0.000 0.233 16 G HA3 -0.209 3.751 3.960 0.001 0.000 0.233 16 G C -0.017 174.856 174.900 -0.046 0.000 1.006 16 G CA 0.225 45.302 45.100 -0.039 0.000 0.620 16 G HN 0.907 nan 8.290 nan 0.000 0.511 17 D N 0.445 120.820 120.400 -0.042 0.000 2.382 17 D HA 0.414 5.054 4.640 0.001 0.000 0.240 17 D C 0.828 177.085 176.300 -0.071 0.000 1.146 17 D CA -0.024 53.950 54.000 -0.044 0.000 0.897 17 D CB 0.596 41.378 40.800 -0.029 0.000 1.197 17 D HN 0.456 nan 8.370 nan 0.000 0.432 18 R N 1.329 121.788 120.500 -0.069 0.000 2.229 18 R HA 0.439 4.779 4.340 0.001 0.000 0.328 18 R C -1.110 175.134 176.300 -0.093 0.000 1.009 18 R CA -0.619 55.425 56.100 -0.094 0.000 0.864 18 R CB 0.766 31.019 30.300 -0.078 0.000 1.085 18 R HN 0.274 nan 8.270 nan 0.000 0.453 19 V N 2.288 122.124 119.914 -0.130 0.000 2.680 19 V HA 0.642 4.763 4.120 0.001 0.000 0.309 19 V C -1.149 174.851 176.094 -0.158 0.000 1.052 19 V CA -0.331 61.897 62.300 -0.119 0.000 0.908 19 V CB 2.273 34.033 31.823 -0.106 0.000 1.001 19 V HN 0.808 nan 8.190 nan 0.000 0.431 20 S N 6.450 122.077 115.700 -0.121 0.000 2.532 20 S HA 0.730 5.201 4.470 0.001 0.000 0.299 20 S C -0.676 173.859 174.600 -0.109 0.000 1.105 20 S CA -0.448 57.670 58.200 -0.137 0.000 1.018 20 S CB 1.328 64.475 63.200 -0.089 0.000 1.021 20 S HN 0.741 nan 8.310 nan 0.000 0.483 21 I N 2.917 123.384 120.570 -0.172 0.000 2.433 21 I HA 0.386 4.556 4.170 0.001 0.000 0.292 21 I C 0.432 176.572 176.117 0.039 0.000 1.001 21 I CA -0.575 60.679 61.300 -0.076 0.000 1.119 21 I CB 2.178 40.093 38.000 -0.142 0.000 1.289 21 I HN 0.607 nan 8.210 nan 0.000 0.438 22 T N 1.819 116.484 114.554 0.185 0.000 2.943 22 T HA 0.591 4.942 4.350 0.001 0.000 0.284 22 T C -0.605 174.347 174.700 0.420 0.000 1.015 22 T CA -0.726 61.543 62.100 0.282 0.000 1.042 22 T CB 1.883 70.851 68.868 0.166 0.000 1.055 22 T HN 0.716 nan 8.240 nan 0.000 0.500 23 c N 2.657 121.508 118.600 0.419 0.000 2.716 23 c HA 0.723 5.293 4.570 0.001 0.000 0.366 23 c C -0.930 173.324 174.090 0.272 0.000 1.073 23 c CA -0.745 55.762 56.329 0.297 0.000 1.260 23 c CB 0.409 43.002 42.510 0.139 0.000 1.755 23 c HN 1.237 nan 8.230 nan 0.000 0.475 24 K N 4.599 125.106 120.400 0.179 0.000 2.292 24 K HA 0.803 5.124 4.320 0.001 0.000 0.257 24 K C -0.363 176.316 176.600 0.130 0.000 0.940 24 K CA -0.174 56.208 56.287 0.158 0.000 0.811 24 K CB 1.689 34.247 32.500 0.097 0.000 1.120 24 K HN 0.909 nan 8.250 nan 0.000 0.428 25 A N 2.016 124.934 122.820 0.163 0.000 2.303 25 A HA 0.267 4.588 4.320 0.001 0.000 0.317 25 A C 0.708 178.331 177.584 0.065 0.000 1.149 25 A CA -0.453 51.644 52.037 0.100 0.000 0.822 25 A CB 0.907 19.991 19.000 0.141 0.000 1.131 25 A HN 0.895 nan 8.150 nan 0.000 0.493 26 S N 0.485 116.206 115.700 0.035 0.000 2.607 26 S HA 0.107 4.577 4.470 0.001 0.000 0.224 26 S C 0.435 175.048 174.600 0.021 0.000 0.969 26 S CA 0.664 58.880 58.200 0.026 0.000 0.927 26 S CB -0.565 62.646 63.200 0.018 0.000 0.772 26 S HN 0.945 nan 8.310 nan 0.000 0.533 27 Q N -0.046 119.769 119.800 0.025 0.000 2.426 27 Q HA 0.364 4.704 4.340 0.001 0.000 0.278 27 Q C -1.513 174.505 176.000 0.030 0.000 1.007 27 Q CA -1.078 54.736 55.803 0.019 0.000 0.850 27 Q CB 0.406 29.149 28.738 0.008 0.000 1.427 27 Q HN -0.025 nan 8.270 nan 0.000 0.391 28 N N 1.262 119.977 118.700 0.026 0.000 2.217 28 N HA -0.047 4.694 4.740 0.001 0.000 0.268 28 N C 0.264 175.794 175.510 0.033 0.000 1.290 28 N CA 0.853 53.924 53.050 0.036 0.000 0.831 28 N CB 1.031 39.528 38.487 0.016 0.000 1.057 28 N HN 0.638 nan 8.380 nan 0.000 0.481 29 V N 1.236 121.193 119.914 0.071 0.000 3.159 29 V HA 0.458 4.579 4.120 0.001 0.000 0.333 29 V C 1.298 177.406 176.094 0.023 0.000 1.424 29 V CA 0.275 62.579 62.300 0.006 0.000 1.125 29 V CB -0.216 31.559 31.823 -0.079 0.000 1.075 29 V HN 0.795 nan 8.190 nan 0.000 0.482 30 G N 2.571 111.415 108.800 0.074 0.000 2.622 30 G HA2 -0.370 3.590 3.960 0.001 0.000 0.307 30 G HA3 -0.370 3.590 3.960 0.001 0.000 0.307 30 G C 0.747 175.735 174.900 0.147 0.000 1.226 30 G CA 1.440 46.583 45.100 0.070 0.000 0.997 30 G HN 1.555 nan 8.290 nan 0.000 0.551 31 T N -2.299 112.304 114.554 0.082 0.000 3.215 31 T HA 0.674 5.024 4.350 0.001 0.000 0.271 31 T C 0.756 175.417 174.700 -0.064 0.000 1.012 31 T CA 1.162 63.330 62.100 0.113 0.000 0.899 31 T CB 0.825 69.756 68.868 0.105 0.000 1.089 31 T HN 1.851 nan 8.240 nan 0.000 0.552 32 A N 1.438 124.109 122.820 -0.248 0.000 3.118 32 A HA 0.646 4.966 4.320 0.001 0.000 0.256 32 A C -0.049 176.817 177.584 -1.196 0.000 1.667 32 A CA -0.389 51.229 52.037 -0.698 0.000 1.338 32 A CB -0.555 18.116 19.000 -0.550 0.000 1.127 32 A HN 0.440 nan 8.150 nan 0.000 0.634 33 V N 0.030 119.430 119.914 -0.856 0.000 2.925 33 V HA 0.818 4.938 4.120 0.001 0.000 0.311 33 V C 0.088 175.986 176.094 -0.326 0.000 1.104 33 V CA -0.227 61.606 62.300 -0.778 0.000 0.954 33 V CB 1.942 33.084 31.823 -1.133 0.000 1.022 33 V HN 0.837 nan 8.190 nan 0.000 0.427 34 A N 2.646 125.315 122.820 -0.252 0.000 2.469 34 A HA 0.927 5.248 4.320 0.001 0.000 0.299 34 A C -2.048 175.298 177.584 -0.397 0.000 1.098 34 A CA -0.565 51.393 52.037 -0.132 0.000 0.737 34 A CB 1.395 20.398 19.000 0.005 0.000 1.312 34 A HN 0.776 nan 8.150 nan 0.000 0.414 35 W N -0.041 121.045 121.300 -0.356 0.000 2.702 35 W HA 0.678 5.339 4.660 0.001 0.000 0.331 35 W C -1.217 174.918 176.519 -0.641 0.000 1.049 35 W CA 0.065 57.224 57.345 -0.310 0.000 1.230 35 W CB 1.640 31.034 29.460 -0.110 0.000 1.408 35 W HN 0.611 nan 8.180 nan 0.000 0.492 36 Y N 1.152 121.396 120.300 -0.092 0.000 2.485 36 Y HA 0.373 4.923 4.550 0.001 0.000 0.345 36 Y C -0.029 175.637 175.900 -0.390 0.000 0.998 36 Y CA -1.342 56.535 58.100 -0.373 0.000 1.059 36 Y CB 2.085 40.033 38.460 -0.854 0.000 1.234 36 Y HN 0.297 nan 8.280 nan 0.000 0.461 37 Q N 2.829 122.550 119.800 -0.131 0.000 2.312 37 Q HA 0.454 4.795 4.340 0.001 0.000 0.263 37 Q C -1.530 174.369 176.000 -0.170 0.000 0.995 37 Q CA -0.787 54.836 55.803 -0.300 0.000 0.853 37 Q CB 1.915 30.515 28.738 -0.229 0.000 1.300 37 Q HN 0.818 nan 8.270 nan 0.000 0.448 38 Q N 3.188 122.886 119.800 -0.169 0.000 2.315 38 Q HA 0.421 4.762 4.340 0.001 0.000 0.273 38 Q C -1.713 174.269 176.000 -0.029 0.000 1.053 38 Q CA -0.588 55.215 55.803 -0.001 0.000 0.817 38 Q CB 1.937 30.788 28.738 0.188 0.000 1.326 38 Q HN 0.585 nan 8.270 nan 0.000 0.423 39 K N 3.047 123.445 120.400 -0.004 0.000 2.281 39 K HA 0.567 4.888 4.320 0.001 0.000 0.242 39 K C -2.620 173.993 176.600 0.021 0.000 0.971 39 K CA -2.151 54.141 56.287 0.008 0.000 0.834 39 K CB 1.675 34.180 32.500 0.010 0.000 1.181 39 K HN 0.406 nan 8.250 nan 0.000 0.435 40 P HA -0.031 nan 4.420 nan 0.000 0.264 40 P C 0.266 177.577 177.300 0.017 0.000 1.193 40 P CA 0.836 63.952 63.100 0.026 0.000 0.763 40 P CB 0.386 32.105 31.700 0.032 0.000 0.810 41 G N 1.739 110.545 108.800 0.011 0.000 2.187 41 G HA2 -0.271 3.689 3.960 0.001 0.000 0.261 41 G HA3 -0.271 3.689 3.960 0.001 0.000 0.261 41 G C -0.060 174.843 174.900 0.005 0.000 1.000 41 G CA 0.002 45.105 45.100 0.005 0.000 0.718 41 G HN 0.591 nan 8.290 nan 0.000 0.519 42 Q N -0.532 119.273 119.800 0.009 0.000 2.458 42 Q HA 0.633 4.973 4.340 0.001 0.000 0.282 42 Q C -0.096 175.912 176.000 0.014 0.000 1.106 42 Q CA -0.689 55.121 55.803 0.011 0.000 0.814 42 Q CB 1.639 30.387 28.738 0.016 0.000 1.425 42 Q HN 0.212 nan 8.270 nan 0.000 0.437 43 S N 2.419 118.128 115.700 0.016 0.000 2.549 43 S HA 0.161 4.631 4.470 0.001 0.000 0.286 43 S C -2.231 172.394 174.600 0.043 0.000 1.314 43 S CA -0.814 57.398 58.200 0.020 0.000 1.062 43 S CB -0.167 63.046 63.200 0.023 0.000 0.865 43 S HN 0.321 nan 8.310 nan 0.000 0.498 44 P HA 0.156 nan 4.420 nan 0.000 0.269 44 P C -0.573 176.795 177.300 0.112 0.000 1.217 44 P CA -0.097 63.073 63.100 0.117 0.000 0.783 44 P CB 0.407 32.229 31.700 0.204 0.000 0.898 45 K N 0.977 121.464 120.400 0.144 0.000 2.464 45 K HA 0.428 4.748 4.320 0.001 0.000 0.253 45 K C -1.135 175.593 176.600 0.213 0.000 0.933 45 K CA -1.142 55.239 56.287 0.157 0.000 0.801 45 K CB 1.895 34.438 32.500 0.071 0.000 1.271 45 K HN 0.208 nan 8.250 nan 0.000 0.430 46 L N 3.419 124.752 121.223 0.184 0.000 2.360 46 L HA 0.118 4.458 4.340 0.001 0.000 0.276 46 L C 0.476 177.349 176.870 0.004 0.000 1.121 46 L CA 0.537 55.347 54.840 -0.049 0.000 0.845 46 L CB 0.421 42.355 42.059 -0.208 0.000 1.143 46 L HN 0.741 nan 8.230 nan 0.000 0.452 47 M N 4.901 124.437 119.600 -0.107 0.000 2.925 47 M HA 0.323 4.803 4.480 0.001 0.000 0.249 47 M C -0.129 176.188 176.300 0.029 0.000 1.439 47 M CA 0.635 55.889 55.300 -0.077 0.000 1.217 47 M CB 0.154 32.627 32.600 -0.211 0.000 1.245 47 M HN 0.329 nan 8.290 nan 0.000 0.552 48 I N 0.560 121.156 120.570 0.044 0.000 2.730 48 I HA 0.385 4.555 4.170 0.001 0.000 0.298 48 I C -1.148 175.038 176.117 0.115 0.000 1.089 48 I CA -0.921 60.432 61.300 0.088 0.000 1.041 48 I CB 2.004 40.111 38.000 0.179 0.000 1.235 48 I HN 0.278 nan 8.210 nan 0.000 0.423 49 Y N 0.887 121.236 120.300 0.081 0.000 2.615 49 Y HA 0.569 5.119 4.550 0.001 0.000 0.341 49 Y C 0.508 176.491 175.900 0.138 0.000 1.089 49 Y CA -1.509 56.645 58.100 0.089 0.000 1.049 49 Y CB 1.309 39.785 38.460 0.026 0.000 1.296 49 Y HN 0.551 nan 8.280 nan 0.000 0.470 50 S N 0.434 116.337 115.700 0.338 0.000 3.533 50 S HA -0.120 4.350 4.470 0.001 0.000 0.347 50 S C 1.082 175.721 174.600 0.064 0.000 1.101 50 S CA 1.675 59.992 58.200 0.196 0.000 1.009 50 S CB -1.847 61.473 63.200 0.200 0.000 0.916 50 S HN 2.268 nan 8.310 nan 0.000 0.496 51 A N -1.130 121.729 122.820 0.064 0.000 3.292 51 A HA -0.360 3.960 4.320 0.001 0.000 0.241 51 A C 1.650 179.326 177.584 0.153 0.000 0.569 51 A CA 2.597 54.733 52.037 0.166 0.000 1.149 51 A CB -2.344 16.817 19.000 0.269 0.000 1.321 51 A HN 2.057 nan 8.150 nan 0.000 0.679 52 S N -1.329 114.392 115.700 0.034 0.000 2.733 52 S HA 0.316 4.787 4.470 0.001 0.000 0.247 52 S C -0.000 174.535 174.600 -0.108 0.000 1.043 52 S CA 0.197 58.391 58.200 -0.010 0.000 1.066 52 S CB 0.014 63.220 63.200 0.009 0.000 1.045 52 S HN 0.611 nan 8.310 nan 0.000 0.586 53 N N 2.330 120.857 118.700 -0.288 0.000 2.421 53 N HA 0.335 5.076 4.740 0.001 0.000 0.285 53 N C -0.801 174.476 175.510 -0.388 0.000 1.027 53 N CA -0.342 52.452 53.050 -0.426 0.000 0.918 53 N CB 1.365 39.338 38.487 -0.858 0.000 1.152 53 N HN 0.277 nan 8.380 nan 0.000 0.485 54 R N 1.429 121.854 120.500 -0.125 0.000 2.438 54 R HA 0.101 4.441 4.340 0.001 0.000 0.287 54 R C -0.258 176.145 176.300 0.172 0.000 1.077 54 R CA -0.324 55.789 56.100 0.020 0.000 1.034 54 R CB 0.548 30.877 30.300 0.048 0.000 0.993 54 R HN 0.467 nan 8.270 nan 0.000 0.459 55 Y N 1.504 121.887 120.300 0.139 0.000 2.326 55 Y HA -0.025 4.525 4.550 0.001 0.000 0.333 55 Y C 0.685 176.653 175.900 0.113 0.000 1.240 55 Y CA 0.073 58.313 58.100 0.233 0.000 1.365 55 Y CB 0.923 39.486 38.460 0.172 0.000 1.289 55 Y HN 0.498 nan 8.280 nan 0.000 0.548 56 T N 3.350 117.499 114.554 -0.675 0.000 2.934 56 T HA 0.319 4.669 4.350 0.001 0.000 0.306 56 T C 1.002 175.474 174.700 -0.380 0.000 1.042 56 T CA 1.450 63.261 62.100 -0.481 0.000 1.145 56 T CB -0.560 68.041 68.868 -0.444 0.000 0.982 56 T HN 1.303 nan 8.240 nan 0.000 0.544 57 G N 2.903 111.601 108.800 -0.170 0.000 2.179 57 G HA2 -0.207 3.753 3.960 0.001 0.000 0.260 57 G HA3 -0.207 3.753 3.960 0.001 0.000 0.260 57 G C 0.142 175.019 174.900 -0.039 0.000 0.977 57 G CA 0.103 45.149 45.100 -0.091 0.000 0.641 57 G HN 0.939 nan 8.290 nan 0.000 0.533 58 V N 1.954 121.850 119.914 -0.030 0.000 2.407 58 V HA 0.435 4.555 4.120 0.001 0.000 0.278 58 V C -1.364 174.780 176.094 0.083 0.000 1.037 58 V CA -1.503 60.798 62.300 0.002 0.000 0.900 58 V CB 1.453 33.268 31.823 -0.014 0.000 0.983 58 V HN 0.108 nan 8.190 nan 0.000 0.459 59 P HA 0.001 nan 4.420 nan 0.000 0.264 59 P C 0.446 177.890 177.300 0.240 0.000 1.183 59 P CA 0.058 63.292 63.100 0.223 0.000 0.763 59 P CB 0.410 32.300 31.700 0.316 0.000 0.807 60 D N 4.138 124.609 120.400 0.118 0.000 2.378 60 D HA -0.168 4.473 4.640 0.001 0.000 0.222 60 D C 1.163 177.487 176.300 0.040 0.000 0.980 60 D CA 0.710 54.756 54.000 0.076 0.000 0.907 60 D CB -0.262 40.558 40.800 0.034 0.000 0.899 60 D HN 0.478 nan 8.370 nan 0.000 0.527 61 R N -0.568 119.938 120.500 0.010 0.000 2.307 61 R HA 0.058 4.399 4.340 0.001 0.000 0.199 61 R C -0.072 176.073 176.300 -0.259 0.000 1.000 61 R CA 0.008 56.023 56.100 -0.142 0.000 1.023 61 R CB -0.577 29.596 30.300 -0.212 0.000 0.908 61 R HN 0.020 nan 8.270 nan 0.000 0.473 62 F N 2.193 122.107 119.950 -0.059 0.000 2.411 62 F HA 0.295 4.822 4.527 0.001 0.000 0.350 62 F C 0.624 176.366 175.800 -0.096 0.000 1.114 62 F CA -0.132 57.812 58.000 -0.094 0.000 1.135 62 F CB 1.779 40.741 39.000 -0.064 0.000 1.120 62 F HN 0.006 nan 8.300 nan 0.000 0.495 63 T N 0.027 114.593 114.554 0.020 0.000 2.864 63 T HA 0.903 5.254 4.350 0.001 0.000 0.299 63 T C -0.507 174.153 174.700 -0.067 0.000 1.166 63 T CA -1.015 61.075 62.100 -0.017 0.000 1.007 63 T CB 1.830 70.674 68.868 -0.040 0.000 1.219 63 T HN 0.808 nan 8.240 nan 0.000 0.506 64 G N -0.042 108.738 108.800 -0.033 0.000 2.660 64 G HA2 0.737 4.698 3.960 0.001 0.000 0.294 64 G HA3 0.737 4.698 3.960 0.001 0.000 0.294 64 G C -0.939 173.995 174.900 0.056 0.000 1.369 64 G CA -0.446 44.649 45.100 -0.007 0.000 0.912 64 G HN 1.482 nan 8.290 nan 0.000 0.479 65 S N -1.240 114.529 115.700 0.115 0.000 2.643 65 S HA 0.961 5.431 4.470 0.001 0.000 0.270 65 S C -0.033 174.651 174.600 0.140 0.000 1.166 65 S CA 0.084 58.341 58.200 0.096 0.000 0.815 65 S CB 1.552 64.766 63.200 0.025 0.000 1.139 65 S HN 2.732 nan 8.310 nan 0.000 0.472 66 G N -0.165 108.650 108.800 0.026 0.000 2.497 66 G HA2 0.464 4.424 3.960 0.001 0.000 0.686 66 G HA3 0.464 4.424 3.960 0.001 0.000 0.686 66 G C -0.548 174.221 174.900 -0.219 0.000 1.288 66 G CA 0.195 45.191 45.100 -0.172 0.000 0.899 66 G HN 2.502 nan 8.290 nan 0.000 0.608 67 S N -1.214 114.153 115.700 -0.554 0.000 2.597 67 S HA 0.905 5.376 4.470 0.001 0.000 0.274 67 S C 1.123 175.496 174.600 -0.378 0.000 1.132 67 S CA 0.726 58.760 58.200 -0.276 0.000 0.835 67 S CB 1.186 64.346 63.200 -0.066 0.000 1.092 67 S HN 3.185 nan 8.310 nan 0.000 0.457 68 G N 1.711 110.474 108.800 -0.062 0.000 3.377 68 G HA2 -0.346 3.614 3.960 0.001 0.000 0.304 68 G HA3 -0.346 3.614 3.960 0.001 0.000 0.304 68 G C 0.932 175.842 174.900 0.016 0.000 1.366 68 G CA 1.620 46.705 45.100 -0.026 0.000 1.020 68 G HN 2.294 nan 8.290 nan 0.000 0.621 69 T N -2.542 111.931 114.554 -0.135 0.000 2.958 69 T HA 0.383 4.734 4.350 0.001 0.000 0.256 69 T C 0.128 174.758 174.700 -0.116 0.000 0.983 69 T CA 0.999 63.094 62.100 -0.008 0.000 0.924 69 T CB 0.720 69.591 68.868 0.006 0.000 1.136 69 T HN 0.476 nan 8.240 nan 0.000 0.506 70 D N 1.194 121.336 120.400 -0.431 0.000 2.381 70 D HA 0.535 5.176 4.640 0.001 0.000 0.235 70 D C -1.347 174.559 176.300 -0.658 0.000 1.068 70 D CA -0.246 53.556 54.000 -0.331 0.000 0.832 70 D CB 1.409 42.105 40.800 -0.174 0.000 1.101 70 D HN 0.230 nan 8.370 nan 0.000 0.515 71 F N 0.204 120.221 119.950 0.112 0.000 2.577 71 F HA 0.474 5.001 4.527 0.000 0.000 0.318 71 F C 0.506 176.494 175.800 0.314 0.000 1.065 71 F CA -0.572 57.550 58.000 0.203 0.000 0.929 71 F CB 2.398 41.525 39.000 0.211 0.000 1.237 71 F HN -0.078 nan 8.300 nan 0.000 0.468 72 T N 2.748 117.571 114.554 0.448 0.000 3.032 72 T HA 0.450 4.800 4.350 0.001 0.000 0.312 72 T C -1.733 172.892 174.700 -0.125 0.000 1.078 72 T CA -0.467 61.745 62.100 0.186 0.000 1.028 72 T CB 1.755 70.650 68.868 0.045 0.000 1.091 72 T HN 0.467 nan 8.240 nan 0.000 0.457 73 L N 3.324 124.147 121.223 -0.667 0.000 2.272 73 L HA 0.718 5.058 4.340 0.001 0.000 0.289 73 L C -0.458 176.104 176.870 -0.513 0.000 1.032 73 L CA 0.307 54.572 54.840 -0.958 0.000 0.810 73 L CB 1.119 42.094 42.059 -1.806 0.000 1.205 73 L HN 0.640 nan 8.230 nan 0.000 0.422 74 T N 6.680 121.029 114.554 -0.341 0.000 2.792 74 T HA 0.579 4.929 4.350 0.001 0.000 0.280 74 T C -0.158 174.362 174.700 -0.300 0.000 0.990 74 T CA -0.137 61.803 62.100 -0.266 0.000 0.960 74 T CB 0.797 69.560 68.868 -0.175 0.000 0.939 74 T HN 0.436 nan 8.240 nan 0.000 0.439 75 I N 2.698 123.052 120.570 -0.360 0.000 2.330 75 I HA 0.324 4.494 4.170 0.001 0.000 0.289 75 I C 0.350 176.272 176.117 -0.324 0.000 1.001 75 I CA -0.582 60.420 61.300 -0.496 0.000 1.193 75 I CB 1.346 38.985 38.000 -0.602 0.000 1.345 75 I HN 0.488 nan 8.210 nan 0.000 0.461 76 S N 4.723 120.252 115.700 -0.284 0.000 2.554 76 S HA 0.199 4.669 4.470 0.001 0.000 0.278 76 S C 0.543 175.035 174.600 -0.179 0.000 1.242 76 S CA -0.341 57.749 58.200 -0.184 0.000 1.051 76 S CB 0.784 63.902 63.200 -0.138 0.000 0.986 76 S HN 0.764 nan 8.310 nan 0.000 0.502 77 N N 1.727 120.351 118.700 -0.128 0.000 2.696 77 N HA -0.190 4.550 4.740 0.001 0.000 0.256 77 N C -0.239 175.200 175.510 -0.119 0.000 1.031 77 N CA 0.316 53.305 53.050 -0.102 0.000 0.730 77 N CB -1.086 37.352 38.487 -0.082 0.000 0.894 77 N HN 0.761 nan 8.380 nan 0.000 0.544 78 M N 0.578 120.100 119.600 -0.129 0.000 2.248 78 M HA -0.098 4.382 4.480 0.001 0.000 0.343 78 M C 0.285 176.546 176.300 -0.065 0.000 1.243 78 M CA 0.866 56.090 55.300 -0.125 0.000 1.025 78 M CB 0.272 32.812 32.600 -0.101 0.000 1.759 78 M HN 0.216 nan 8.290 nan 0.000 0.452 79 Q N 1.883 121.656 119.800 -0.044 0.000 2.297 79 Q HA 0.228 4.568 4.340 0.001 0.000 0.269 79 Q C 0.594 176.612 176.000 0.031 0.000 1.051 79 Q CA -0.239 55.562 55.803 -0.002 0.000 0.869 79 Q CB 1.686 30.430 28.738 0.010 0.000 1.346 79 Q HN 0.891 nan 8.270 nan 0.000 0.457 80 S N 1.090 116.809 115.700 0.032 0.000 2.374 80 S HA -0.183 4.287 4.470 0.001 0.000 0.227 80 S C 1.264 175.906 174.600 0.070 0.000 1.037 80 S CA 2.072 60.298 58.200 0.043 0.000 1.024 80 S CB 0.096 63.313 63.200 0.028 0.000 0.861 80 S HN 0.618 nan 8.310 nan 0.000 0.456 81 E N 0.255 120.501 120.200 0.078 0.000 2.409 81 E HA -0.129 4.222 4.350 0.001 0.000 0.198 81 E C 0.530 177.226 176.600 0.161 0.000 1.024 81 E CA 0.953 57.414 56.400 0.102 0.000 0.861 81 E CB -0.425 29.332 29.700 0.096 0.000 0.788 81 E HN 0.535 nan 8.360 nan 0.000 0.521 82 D N 0.970 121.482 120.400 0.187 0.000 2.349 82 D HA 0.104 4.744 4.640 0.001 0.000 0.215 82 D C 0.536 177.028 176.300 0.321 0.000 1.016 82 D CA 0.084 54.274 54.000 0.317 0.000 0.870 82 D CB 0.143 41.074 40.800 0.218 0.000 0.917 82 D HN 0.204 nan 8.370 nan 0.000 0.524 83 L N 1.259 122.603 121.223 0.201 0.000 2.530 83 L HA 0.330 4.671 4.340 0.001 0.000 0.273 83 L C 0.474 177.439 176.870 0.158 0.000 1.141 83 L CA -0.038 54.915 54.840 0.188 0.000 0.905 83 L CB 0.106 42.241 42.059 0.126 0.000 1.202 83 L HN -0.043 nan 8.230 nan 0.000 0.473 84 A N 3.181 126.102 122.820 0.168 0.000 2.410 84 A HA 0.492 4.813 4.320 0.001 0.000 0.300 84 A C -1.827 175.729 177.584 -0.046 0.000 1.077 84 A CA -0.849 51.190 52.037 0.004 0.000 0.610 84 A CB 0.767 19.675 19.000 -0.153 0.000 1.371 84 A HN 0.475 nan 8.150 nan 0.000 0.510 85 D N -0.075 120.254 120.400 -0.119 0.000 2.210 85 D HA 0.638 5.279 4.640 0.001 0.000 0.249 85 D C -1.336 174.840 176.300 -0.206 0.000 1.062 85 D CA 0.879 54.877 54.000 -0.003 0.000 0.891 85 D CB 0.669 41.533 40.800 0.108 0.000 1.186 85 D HN 0.346 nan 8.370 nan 0.000 0.432 86 Y N 0.992 121.456 120.300 0.274 0.000 2.462 86 Y HA 0.538 5.088 4.550 0.001 0.000 0.346 86 Y C -0.525 175.637 175.900 0.436 0.000 0.976 86 Y CA -1.222 57.038 58.100 0.266 0.000 1.044 86 Y CB 1.358 39.964 38.460 0.243 0.000 1.230 86 Y HN 0.258 nan 8.280 nan 0.000 0.455 87 F N 0.373 120.647 119.950 0.539 0.000 2.591 87 F HA 0.776 5.303 4.527 0.001 0.000 0.309 87 F C -0.669 175.316 175.800 0.308 0.000 1.098 87 F CA -1.821 56.422 58.000 0.405 0.000 0.937 87 F CB 0.202 39.358 39.000 0.260 0.000 1.250 87 F HN 0.572 nan 8.300 nan 0.000 0.447 88 c N 1.451 120.064 118.600 0.022 0.000 2.347 88 c HA 0.856 5.426 4.570 0.001 0.000 0.366 88 c C -0.488 173.556 174.090 -0.076 0.000 1.241 88 c CA -0.435 55.551 56.329 -0.572 0.000 2.360 88 c CB 1.454 43.240 42.510 -1.207 0.000 2.290 88 c HN 1.118 nan 8.230 nan 0.000 0.587 89 Q N 0.986 120.622 119.800 -0.272 0.000 2.320 89 Q HA 0.437 4.777 4.340 0.001 0.000 0.272 89 Q C -1.741 174.024 176.000 -0.391 0.000 1.023 89 Q CA -0.074 55.542 55.803 -0.313 0.000 0.855 89 Q CB 2.247 30.848 28.738 -0.229 0.000 1.367 89 Q HN 0.978 nan 8.270 nan 0.000 0.406 90 Q N 1.774 121.336 119.800 -0.398 0.000 2.266 90 Q HA 0.470 4.811 4.340 0.001 0.000 0.261 90 Q C -1.047 174.796 176.000 -0.263 0.000 0.985 90 Q CA -0.401 55.144 55.803 -0.430 0.000 0.873 90 Q CB 0.862 29.396 28.738 -0.341 0.000 1.306 90 Q HN 0.656 nan 8.270 nan 0.000 0.447 91 Y N -0.537 119.652 120.300 -0.186 0.000 2.666 91 Y HA 0.512 5.062 4.550 0.000 0.000 0.264 91 Y C 0.803 176.616 175.900 -0.144 0.000 1.054 91 Y CA -0.525 57.492 58.100 -0.138 0.000 1.121 91 Y CB 0.132 38.532 38.460 -0.100 0.000 1.190 91 Y HN 0.655 nan 8.280 nan 0.000 0.587 92 S N -0.094 115.510 115.700 -0.161 0.000 2.421 92 S HA 0.191 4.661 4.470 0.001 0.000 0.224 92 S C 0.665 175.190 174.600 -0.126 0.000 1.035 92 S CA 0.814 58.933 58.200 -0.135 0.000 0.953 92 S CB -0.009 63.100 63.200 -0.151 0.000 0.810 92 S HN 0.441 nan 8.310 nan 0.000 0.497 93 S N -0.631 115.001 115.700 -0.115 0.000 2.564 93 S HA 0.646 5.116 4.470 0.001 0.000 0.274 93 S C -1.939 172.648 174.600 -0.022 0.000 1.124 93 S CA -0.654 57.484 58.200 -0.103 0.000 0.869 93 S CB 0.668 63.840 63.200 -0.047 0.000 1.105 93 S HN 0.279 nan 8.310 nan 0.000 0.472 94 Y N 3.215 123.510 120.300 -0.009 0.000 2.301 94 Y HA 0.458 5.008 4.550 0.000 0.000 0.325 94 Y C -1.476 174.417 175.900 -0.012 0.000 1.203 94 Y CA -2.120 55.975 58.100 -0.009 0.000 1.255 94 Y CB 0.257 38.716 38.460 -0.003 0.000 1.232 94 Y HN 0.502 nan 8.280 nan 0.000 0.501 95 P HA 0.219 nan 4.420 nan 0.000 0.278 95 P C -0.843 176.539 177.300 0.136 0.000 1.238 95 P CA -0.373 62.811 63.100 0.140 0.000 0.794 95 P CB 1.133 32.859 31.700 0.044 0.000 0.955 96 L N 2.170 123.488 121.223 0.159 0.000 2.490 96 L HA 0.190 4.530 4.340 0.001 0.000 0.274 96 L C 1.165 177.987 176.870 -0.080 0.000 1.201 96 L CA 0.390 55.249 54.840 0.031 0.000 0.869 96 L CB -0.086 41.991 42.059 0.030 0.000 1.123 96 L HN 0.563 nan 8.230 nan 0.000 0.484 97 T N -0.756 113.675 114.554 -0.206 0.000 2.907 97 T HA 0.720 5.070 4.350 0.001 0.000 0.292 97 T C -0.654 173.833 174.700 -0.355 0.000 1.043 97 T CA -0.743 61.265 62.100 -0.153 0.000 1.003 97 T CB 1.719 70.561 68.868 -0.044 0.000 1.084 97 T HN 0.152 nan 8.240 nan 0.000 0.483 98 F N -0.121 119.825 119.950 -0.006 0.000 2.579 98 F HA 0.727 5.254 4.527 0.001 0.000 0.324 98 F C 1.098 176.898 175.800 -0.001 0.000 1.058 98 F CA -0.793 57.219 58.000 0.018 0.000 0.944 98 F CB 1.706 40.696 39.000 -0.017 0.000 1.245 98 F HN 1.003 nan 8.300 nan 0.000 0.477 99 G N -0.144 108.801 108.800 0.242 0.000 2.599 99 G HA2 0.434 4.395 3.960 0.001 0.000 0.264 99 G HA3 0.434 4.395 3.960 0.001 0.000 0.264 99 G C 0.422 175.408 174.900 0.144 0.000 1.200 99 G CA -0.177 45.015 45.100 0.153 0.000 0.896 99 G HN 0.892 nan 8.290 nan 0.000 0.536 100 A N -0.681 122.194 122.820 0.090 0.000 2.238 100 A HA 0.548 4.869 4.320 0.001 0.000 0.208 100 A C 1.423 179.031 177.584 0.040 0.000 1.177 100 A CA 1.253 53.306 52.037 0.027 0.000 0.804 100 A CB -0.895 18.112 19.000 0.011 0.000 0.823 100 A HN 2.535 nan 8.150 nan 0.000 0.482 101 G N -2.165 106.734 108.800 0.164 0.000 2.692 101 G HA2 0.117 4.077 3.960 0.001 0.000 0.686 101 G HA3 0.117 4.077 3.960 0.001 0.000 0.686 101 G C -0.525 174.468 174.900 0.156 0.000 1.243 101 G CA -0.352 44.891 45.100 0.239 0.000 0.782 101 G HN 0.673 nan 8.290 nan 0.000 0.625 102 T N 1.812 116.505 114.554 0.232 0.000 2.881 102 T HA 0.543 4.894 4.350 0.001 0.000 0.291 102 T C 0.019 174.838 174.700 0.199 0.000 0.990 102 T CA -0.614 61.582 62.100 0.159 0.000 0.976 102 T CB 1.678 70.686 68.868 0.233 0.000 0.970 102 T HN 0.710 nan 8.240 nan 0.000 0.438 103 K N 3.567 124.018 120.400 0.085 0.000 2.234 103 K HA 0.472 4.793 4.320 0.001 0.000 0.277 103 K C -0.897 175.883 176.600 0.300 0.000 1.038 103 K CA -0.804 55.604 56.287 0.201 0.000 0.888 103 K CB 0.547 33.173 32.500 0.210 0.000 1.091 103 K HN 0.257 nan 8.250 nan 0.000 0.467 104 L N 4.308 125.721 121.223 0.318 0.000 2.290 104 L HA 0.266 4.606 4.340 0.001 0.000 0.284 104 L C -0.120 176.908 176.870 0.263 0.000 1.078 104 L CA 0.475 55.487 54.840 0.286 0.000 0.815 104 L CB 1.042 43.287 42.059 0.309 0.000 1.162 104 L HN 0.688 nan 8.230 nan 0.000 0.435 105 E N 2.365 122.719 120.200 0.257 0.000 2.277 105 E HA 0.443 4.793 4.350 0.001 0.000 0.266 105 E C -1.311 175.407 176.600 0.196 0.000 0.901 105 E CA -1.187 55.361 56.400 0.246 0.000 0.782 105 E CB 2.677 32.574 29.700 0.329 0.000 1.228 105 E HN 0.231 nan 8.360 nan 0.000 0.424 106 L N 2.111 123.424 121.223 0.151 0.000 2.326 106 L HA 0.256 4.596 4.340 0.001 0.000 0.278 106 L C -0.263 176.668 176.870 0.102 0.000 1.092 106 L CA 0.064 54.960 54.840 0.093 0.000 0.810 106 L CB 0.719 42.795 42.059 0.028 0.000 1.153 106 L HN 0.361 nan 8.230 nan 0.000 0.439 107 K N 4.821 125.258 120.400 0.060 0.000 2.249 107 K HA 0.532 4.853 4.320 0.001 0.000 0.280 107 K C -0.502 175.963 176.600 -0.224 0.000 1.033 107 K CA -0.432 55.862 56.287 0.011 0.000 0.946 107 K CB 0.599 33.137 32.500 0.063 0.000 1.005 107 K HN 0.815 nan 8.250 nan 0.000 0.469 108 R N 1.638 121.768 120.500 -0.616 0.000 2.846 108 R HA 0.632 4.973 4.340 0.001 0.000 0.263 108 R C -1.312 174.673 176.300 -0.526 0.000 1.080 108 R CA -1.114 54.657 56.100 -0.548 0.000 0.961 108 R CB 0.631 30.603 30.300 -0.546 0.000 1.231 108 R HN 0.471 nan 8.270 nan 0.000 0.465 109 A N 0.894 123.561 122.820 -0.256 0.000 2.386 109 A HA 0.235 4.555 4.320 0.001 0.000 0.248 109 A C -0.633 176.980 177.584 0.048 0.000 1.082 109 A CA -0.274 51.721 52.037 -0.069 0.000 0.789 109 A CB -0.103 18.883 19.000 -0.024 0.000 1.025 109 A HN 0.662 nan 8.150 nan 0.000 0.490 110 D N 0.337 120.856 120.400 0.199 0.000 2.443 110 D HA 0.451 5.091 4.640 0.001 0.000 0.239 110 D C 0.092 176.550 176.300 0.264 0.000 1.136 110 D CA 1.445 55.649 54.000 0.340 0.000 0.879 110 D CB 0.923 41.872 40.800 0.248 0.000 1.195 110 D HN 0.762 nan 8.370 nan 0.000 0.443 111 A N 0.934 123.959 122.820 0.342 0.000 2.427 111 A HA 0.683 5.003 4.320 0.001 0.000 0.298 111 A C -0.599 177.128 177.584 0.239 0.000 1.036 111 A CA -0.713 51.466 52.037 0.236 0.000 0.701 111 A CB 1.467 20.583 19.000 0.194 0.000 1.250 111 A HN 0.539 nan 8.150 nan 0.000 0.412 112 A N 3.876 126.792 122.820 0.160 0.000 2.354 112 A HA 0.736 5.056 4.320 0.001 0.000 0.269 112 A C -2.182 175.429 177.584 0.045 0.000 1.109 112 A CA -1.333 50.760 52.037 0.092 0.000 0.800 112 A CB -0.260 18.792 19.000 0.087 0.000 1.045 112 A HN 0.611 nan 8.150 nan 0.000 0.489 113 P HA 0.187 nan 4.420 nan 0.000 0.274 113 P C -0.485 176.839 177.300 0.040 0.000 1.231 113 P CA 0.033 63.153 63.100 0.034 0.000 0.790 113 P CB 0.666 32.258 31.700 -0.180 0.000 0.951 114 T N 1.795 116.403 114.554 0.091 0.000 2.738 114 T HA 0.298 4.648 4.350 0.001 0.000 0.298 114 T C 0.138 174.892 174.700 0.090 0.000 0.962 114 T CA -0.302 61.842 62.100 0.074 0.000 0.972 114 T CB 0.155 69.070 68.868 0.079 0.000 0.928 114 T HN 0.087 nan 8.240 nan 0.000 0.474 115 V N 3.563 123.507 119.914 0.050 0.000 2.472 115 V HA 0.634 4.754 4.120 0.001 0.000 0.290 115 V C 0.150 176.271 176.094 0.044 0.000 1.037 115 V CA -0.626 61.701 62.300 0.045 0.000 0.908 115 V CB 1.664 33.469 31.823 -0.030 0.000 0.985 115 V HN 0.907 nan 8.190 nan 0.000 0.454 116 S N 4.621 120.373 115.700 0.085 0.000 2.548 116 S HA 0.673 5.144 4.470 0.001 0.000 0.276 116 S C -0.748 173.778 174.600 -0.123 0.000 1.129 116 S CA -0.409 57.780 58.200 -0.018 0.000 0.931 116 S CB 1.927 65.224 63.200 0.162 0.000 1.068 116 S HN 0.689 nan 8.310 nan 0.000 0.480 117 I N 2.642 123.011 120.570 -0.335 0.000 2.530 117 I HA 0.687 4.857 4.170 0.001 0.000 0.297 117 I C -1.912 173.890 176.117 -0.525 0.000 1.011 117 I CA -1.118 60.068 61.300 -0.189 0.000 1.107 117 I CB 1.116 39.150 38.000 0.057 0.000 1.285 117 I HN 0.593 nan 8.210 nan 0.000 0.436 118 F N 6.476 126.464 119.950 0.064 0.000 2.539 118 F HA 0.529 5.057 4.527 0.001 0.000 0.318 118 F C -2.318 173.340 175.800 -0.236 0.000 1.135 118 F CA -2.142 55.803 58.000 -0.093 0.000 0.915 118 F CB 1.432 40.393 39.000 -0.065 0.000 1.176 118 F HN 0.250 nan 8.300 nan 0.000 0.440 119 P HA 0.181 nan 4.420 nan 0.000 0.272 119 P C -2.587 174.539 177.300 -0.291 0.000 1.240 119 P CA -1.131 61.568 63.100 -0.668 0.000 0.791 119 P CB -0.026 31.155 31.700 -0.865 0.000 0.978 120 P HA -0.008 nan 4.420 nan 0.000 0.265 120 P C -0.062 177.108 177.300 -0.216 0.000 1.187 120 P CA 0.359 63.252 63.100 -0.346 0.000 0.766 120 P CB 0.079 31.407 31.700 -0.621 0.000 0.820 121 S N 0.932 116.541 115.700 -0.151 0.000 2.601 121 S HA 0.137 4.607 4.470 0.001 0.000 0.271 121 S C 1.524 176.075 174.600 -0.081 0.000 1.305 121 S CA 0.174 58.317 58.200 -0.095 0.000 1.022 121 S CB 0.652 63.806 63.200 -0.076 0.000 0.940 121 S HN 0.477 nan 8.310 nan 0.000 0.525 122 S N 1.679 117.350 115.700 -0.048 0.000 2.383 122 S HA -0.230 4.240 4.470 0.001 0.000 0.229 122 S C 1.407 175.988 174.600 -0.032 0.000 1.030 122 S CA 1.466 59.650 58.200 -0.028 0.000 1.002 122 S CB -0.926 62.267 63.200 -0.012 0.000 0.829 122 S HN 0.830 nan 8.310 nan 0.000 0.467 123 E N 1.347 121.526 120.200 -0.036 0.000 2.049 123 E HA -0.206 4.145 4.350 0.001 0.000 0.198 123 E C 2.331 178.906 176.600 -0.042 0.000 1.007 123 E CA 1.667 58.047 56.400 -0.034 0.000 0.809 123 E CB -0.346 29.333 29.700 -0.035 0.000 0.749 123 E HN 0.771 nan 8.360 nan 0.000 0.450 124 Q N 0.144 119.908 119.800 -0.060 0.000 2.167 124 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 124 Q C 2.061 178.021 176.000 -0.067 0.000 0.970 124 Q CA 0.889 56.650 55.803 -0.070 0.000 0.855 124 Q CB 0.009 28.688 28.738 -0.099 0.000 0.911 124 Q HN 0.317 nan 8.270 nan 0.000 0.438 125 L N 0.360 121.543 121.223 -0.067 0.000 2.141 125 L HA -0.117 4.224 4.340 0.001 0.000 0.209 125 L C 2.561 179.422 176.870 -0.016 0.000 1.094 125 L CA 1.539 56.353 54.840 -0.044 0.000 0.763 125 L CB -0.619 41.424 42.059 -0.027 0.000 0.908 125 L HN 0.405 nan 8.230 nan 0.000 0.437 126 T N -4.042 110.502 114.554 -0.016 0.000 3.098 126 T HA -0.086 4.264 4.350 0.001 0.000 0.266 126 T C 1.529 176.223 174.700 -0.010 0.000 1.145 126 T CA 0.949 63.045 62.100 -0.008 0.000 1.092 126 T CB -0.223 68.640 68.868 -0.008 0.000 0.908 126 T HN 0.377 nan 8.240 nan 0.000 0.526 127 S N -0.530 115.160 115.700 -0.017 0.000 2.593 127 S HA 0.533 5.004 4.470 0.001 0.000 0.236 127 S C 1.669 176.260 174.600 -0.015 0.000 0.991 127 S CA 0.216 58.406 58.200 -0.017 0.000 0.963 127 S CB -0.272 62.914 63.200 -0.022 0.000 0.865 127 S HN 1.112 nan 8.310 nan 0.000 0.488 128 G N -0.064 108.729 108.800 -0.012 0.000 2.179 128 G HA2 -0.091 3.870 3.960 0.001 0.000 0.260 128 G HA3 -0.091 3.870 3.960 0.001 0.000 0.260 128 G C 0.403 175.295 174.900 -0.013 0.000 0.977 128 G CA -0.106 44.991 45.100 -0.005 0.000 0.641 128 G HN 1.226 nan 8.290 nan 0.000 0.533 129 G N -1.194 107.585 108.800 -0.036 0.000 2.568 129 G HA2 0.899 4.859 3.960 0.001 0.000 0.313 129 G HA3 0.899 4.859 3.960 0.001 0.000 0.313 129 G C -0.478 174.358 174.900 -0.108 0.000 1.227 129 G CA -0.135 44.932 45.100 -0.055 0.000 0.979 129 G HN 1.678 nan 8.290 nan 0.000 0.486 130 A N 0.386 123.118 122.820 -0.147 0.000 2.530 130 A HA 0.689 5.009 4.320 0.001 0.000 0.279 130 A C -0.407 177.007 177.584 -0.283 0.000 1.109 130 A CA -0.429 51.428 52.037 -0.300 0.000 0.763 130 A CB 1.115 19.857 19.000 -0.430 0.000 1.257 130 A HN 0.715 nan 8.150 nan 0.000 0.424 131 S N 0.962 116.504 115.700 -0.263 0.000 2.437 131 S HA 0.595 5.065 4.470 0.001 0.000 0.305 131 S C -0.189 174.278 174.600 -0.222 0.000 1.109 131 S CA -0.495 57.576 58.200 -0.215 0.000 1.099 131 S CB 1.473 64.583 63.200 -0.150 0.000 1.004 131 S HN 0.684 nan 8.310 nan 0.000 0.475 132 V N 3.895 123.684 119.914 -0.210 0.000 2.347 132 V HA 0.537 4.657 4.120 0.001 0.000 0.280 132 V C 0.020 176.138 176.094 0.040 0.000 1.021 132 V CA -0.748 61.518 62.300 -0.057 0.000 0.847 132 V CB 1.178 32.992 31.823 -0.015 0.000 0.990 132 V HN 0.667 nan 8.190 nan 0.000 0.444 133 V N 5.117 125.109 119.914 0.130 0.000 2.581 133 V HA 0.760 4.880 4.120 0.001 0.000 0.303 133 V C -0.555 175.625 176.094 0.143 0.000 1.041 133 V CA -0.322 62.025 62.300 0.078 0.000 0.907 133 V CB 1.645 33.354 31.823 -0.190 0.000 0.994 133 V HN 1.042 nan 8.190 nan 0.000 0.442 134 c N 6.953 125.601 118.600 0.081 0.000 2.396 134 c HA 0.796 5.367 4.570 0.001 0.000 0.321 134 c C -0.948 173.092 174.090 -0.084 0.000 1.233 134 c CA -0.665 55.669 56.329 0.009 0.000 1.440 134 c CB 0.461 42.967 42.510 -0.006 0.000 2.110 134 c HN 0.822 nan 8.230 nan 0.000 0.473 135 F N 5.419 125.501 119.950 0.220 0.000 2.443 135 F HA 0.701 5.229 4.527 0.001 0.000 0.335 135 F C -0.067 175.808 175.800 0.126 0.000 1.104 135 F CA -0.945 57.166 58.000 0.185 0.000 1.013 135 F CB 1.443 40.573 39.000 0.218 0.000 1.136 135 F HN 0.264 nan 8.300 nan 0.000 0.470 136 L N 3.943 125.371 121.223 0.341 0.000 2.417 136 L HA 0.366 4.706 4.340 0.001 0.000 0.259 136 L C -0.677 176.421 176.870 0.380 0.000 1.023 136 L CA -0.169 54.813 54.840 0.237 0.000 0.901 136 L CB 0.650 42.761 42.059 0.087 0.000 1.227 136 L HN 0.530 nan 8.230 nan 0.000 0.454 137 N N 1.621 120.495 118.700 0.291 0.000 2.466 137 N HA 0.402 5.142 4.740 0.001 0.000 0.294 137 N C -0.474 175.158 175.510 0.203 0.000 1.129 137 N CA -0.964 52.219 53.050 0.221 0.000 0.931 137 N CB 0.649 39.198 38.487 0.104 0.000 1.193 137 N HN 0.437 nan 8.380 nan 0.000 0.500 138 N N 0.255 118.998 118.700 0.073 0.000 2.667 138 N HA -0.211 4.530 4.740 0.001 0.000 0.263 138 N C -1.498 174.074 175.510 0.105 0.000 1.038 138 N CA 0.609 53.669 53.050 0.015 0.000 0.749 138 N CB -1.349 37.152 38.487 0.023 0.000 0.892 138 N HN 0.405 nan 8.380 nan 0.000 0.546 139 F N -1.815 118.170 119.950 0.058 0.000 2.594 139 F HA 0.874 5.401 4.527 0.001 0.000 0.335 139 F C -0.349 175.589 175.800 0.231 0.000 1.058 139 F CA -1.508 56.505 58.000 0.023 0.000 0.981 139 F CB 1.336 40.184 39.000 -0.254 0.000 1.289 139 F HN 0.025 nan 8.300 nan 0.000 0.490 140 Y N 1.593 122.139 120.300 0.411 0.000 2.474 140 Y HA 0.458 5.009 4.550 0.001 0.000 0.326 140 Y C -3.002 173.195 175.900 0.494 0.000 1.160 140 Y CA -2.153 56.200 58.100 0.421 0.000 1.056 140 Y CB 2.264 40.867 38.460 0.237 0.000 1.330 140 Y HN 0.543 nan 8.280 nan 0.000 0.447 141 P HA 0.104 nan 4.420 nan 0.000 0.277 141 P C 0.024 177.196 177.300 -0.213 0.000 1.276 141 P CA -0.116 62.452 63.100 -0.886 0.000 0.788 141 P CB 1.327 32.684 31.700 -0.571 0.000 1.114 142 K N -0.300 119.764 120.400 -0.560 0.000 2.097 142 K HA -0.128 4.193 4.320 0.001 0.000 0.206 142 K C -0.225 176.331 176.600 -0.074 0.000 1.049 142 K CA 1.231 57.165 56.287 -0.588 0.000 0.933 142 K CB -0.744 31.067 32.500 -1.148 0.000 0.717 142 K HN 0.480 nan 8.250 nan 0.000 0.442 143 D N 0.847 121.172 120.400 -0.123 0.000 2.520 143 D HA 0.069 4.710 4.640 0.001 0.000 0.243 143 D C -0.262 176.043 176.300 0.008 0.000 1.160 143 D CA 0.751 54.706 54.000 -0.075 0.000 0.877 143 D CB 0.520 41.252 40.800 -0.113 0.000 1.150 143 D HN 0.171 nan 8.370 nan 0.000 0.494 144 I N 1.755 122.308 120.570 -0.028 0.000 2.908 144 I HA 0.328 4.499 4.170 0.001 0.000 0.300 144 I C -1.651 174.419 176.117 -0.079 0.000 1.385 144 I CA -0.800 60.454 61.300 -0.076 0.000 1.004 144 I CB 2.028 39.822 38.000 -0.343 0.000 1.309 144 I HN 0.206 nan 8.210 nan 0.000 0.449 145 N N 3.402 122.049 118.700 -0.088 0.000 2.249 145 N HA 0.691 5.431 4.740 0.001 0.000 0.296 145 N C -1.727 173.731 175.510 -0.085 0.000 1.051 145 N CA -0.331 52.681 53.050 -0.063 0.000 0.815 145 N CB 2.686 41.146 38.487 -0.045 0.000 1.487 145 N HN 0.225 nan 8.380 nan 0.000 0.475 146 V N 1.937 121.814 119.914 -0.062 0.000 2.555 146 V HA 0.547 4.667 4.120 0.001 0.000 0.302 146 V C -0.268 175.785 176.094 -0.069 0.000 1.038 146 V CA -0.703 61.536 62.300 -0.101 0.000 0.887 146 V CB 1.693 33.474 31.823 -0.070 0.000 0.991 146 V HN 0.533 nan 8.190 nan 0.000 0.434 147 K N 2.985 123.297 120.400 -0.148 0.000 2.427 147 K HA 0.473 4.793 4.320 0.001 0.000 0.252 147 K C -2.078 174.422 176.600 -0.167 0.000 0.931 147 K CA -0.568 55.678 56.287 -0.069 0.000 0.793 147 K CB 2.060 34.527 32.500 -0.054 0.000 1.211 147 K HN 0.639 nan 8.250 nan 0.000 0.426 148 W N 2.730 124.019 121.300 -0.018 0.000 2.551 148 W HA 0.454 5.114 4.660 0.001 0.000 0.330 148 W C -0.255 176.236 176.519 -0.047 0.000 1.063 148 W CA -0.536 56.798 57.345 -0.018 0.000 1.222 148 W CB 1.641 31.106 29.460 0.007 0.000 1.349 148 W HN 0.279 nan 8.180 nan 0.000 0.536 149 K N 3.440 123.949 120.400 0.180 0.000 2.443 149 K HA 0.547 4.867 4.320 0.001 0.000 0.252 149 K C -1.150 175.415 176.600 -0.057 0.000 0.933 149 K CA -0.738 55.565 56.287 0.027 0.000 0.792 149 K CB 2.026 34.501 32.500 -0.042 0.000 1.185 149 K HN 0.346 nan 8.250 nan 0.000 0.425 150 I N 2.873 123.331 120.570 -0.187 0.000 2.382 150 I HA 0.131 4.301 4.170 0.001 0.000 0.286 150 I C -0.472 175.412 176.117 -0.388 0.000 1.002 150 I CA -0.506 60.510 61.300 -0.474 0.000 1.135 150 I CB 1.557 39.173 38.000 -0.638 0.000 1.288 150 I HN 0.678 nan 8.210 nan 0.000 0.448 151 D N 5.434 125.610 120.400 -0.373 0.000 2.708 151 D HA -0.197 4.443 4.640 0.001 0.000 0.236 151 D C 1.159 177.378 176.300 -0.135 0.000 1.146 151 D CA 1.650 55.529 54.000 -0.201 0.000 0.662 151 D CB -0.868 39.872 40.800 -0.099 0.000 1.059 151 D HN 1.159 nan 8.370 nan 0.000 0.428 152 G N -1.364 107.355 108.800 -0.136 0.000 2.162 152 G HA2 -0.303 3.658 3.960 0.001 0.000 0.260 152 G HA3 -0.303 3.658 3.960 0.001 0.000 0.260 152 G C 0.313 175.169 174.900 -0.075 0.000 0.976 152 G CA 0.540 45.585 45.100 -0.091 0.000 0.655 152 G HN 0.565 nan 8.290 nan 0.000 0.533 153 S N 0.249 115.896 115.700 -0.090 0.000 2.454 153 S HA 0.559 5.029 4.470 0.001 0.000 0.306 153 S C -0.048 174.523 174.600 -0.048 0.000 1.100 153 S CA -0.675 57.487 58.200 -0.063 0.000 1.087 153 S CB 1.715 64.878 63.200 -0.063 0.000 1.019 153 S HN 0.381 nan 8.310 nan 0.000 0.480 154 E N 1.812 122.000 120.200 -0.021 0.000 2.452 154 E HA 0.190 4.541 4.350 0.001 0.000 0.261 154 E C 0.021 176.631 176.600 0.016 0.000 0.987 154 E CA 0.441 56.846 56.400 0.008 0.000 0.926 154 E CB 0.327 30.032 29.700 0.009 0.000 0.934 154 E HN 0.298 nan 8.360 nan 0.000 0.452 155 R N 1.615 122.152 120.500 0.061 0.000 2.538 155 R HA 0.187 4.527 4.340 0.001 0.000 0.292 155 R C -0.561 175.788 176.300 0.083 0.000 1.008 155 R CA -0.213 55.916 56.100 0.049 0.000 0.896 155 R CB 0.663 30.983 30.300 0.033 0.000 1.187 155 R HN 0.655 nan 8.270 nan 0.000 0.440 156 Q N 1.456 121.283 119.800 0.044 0.000 2.143 156 Q HA 0.333 4.673 4.340 0.001 0.000 0.242 156 Q C -0.499 175.509 176.000 0.015 0.000 0.790 156 Q CA -0.518 55.316 55.803 0.052 0.000 0.954 156 Q CB 0.495 29.268 28.738 0.058 0.000 1.155 156 Q HN 0.340 nan 8.270 nan 0.000 0.474 157 N N 0.932 119.630 118.700 -0.004 0.000 2.518 157 N HA 0.332 5.073 4.740 0.001 0.000 0.283 157 N C 0.652 176.135 175.510 -0.045 0.000 1.119 157 N CA 1.162 54.204 53.050 -0.014 0.000 0.983 157 N CB 1.453 39.936 38.487 -0.007 0.000 1.139 157 N HN 0.446 nan 8.380 nan 0.000 0.465 158 G N -0.561 108.210 108.800 -0.049 0.000 2.199 158 G HA2 -0.262 3.699 3.960 0.001 0.000 0.254 158 G HA3 -0.262 3.699 3.960 0.001 0.000 0.254 158 G C 0.085 174.909 174.900 -0.126 0.000 0.982 158 G CA 0.468 45.520 45.100 -0.080 0.000 0.632 158 G HN 0.683 nan 8.290 nan 0.000 0.529 159 V N 0.963 120.805 119.914 -0.119 0.000 2.481 159 V HA 0.821 4.942 4.120 0.001 0.000 0.286 159 V C 0.057 176.134 176.094 -0.028 0.000 1.042 159 V CA -1.088 61.133 62.300 -0.132 0.000 0.928 159 V CB 1.569 33.308 31.823 -0.141 0.000 0.986 159 V HN 0.297 nan 8.190 nan 0.000 0.462 160 L N 5.504 126.721 121.223 -0.010 0.000 2.362 160 L HA 0.672 5.012 4.340 0.001 0.000 0.275 160 L C -0.650 176.263 176.870 0.071 0.000 0.998 160 L CA -0.279 54.577 54.840 0.027 0.000 0.820 160 L CB 2.076 44.141 42.059 0.009 0.000 1.270 160 L HN 0.789 nan 8.230 nan 0.000 0.415 161 N N 1.562 120.314 118.700 0.086 0.000 2.361 161 N HA 0.443 5.183 4.740 0.001 0.000 0.302 161 N C -0.861 174.711 175.510 0.103 0.000 1.074 161 N CA -0.249 52.869 53.050 0.113 0.000 0.850 161 N CB 2.398 40.955 38.487 0.116 0.000 1.228 161 N HN 0.437 nan 8.380 nan 0.000 0.491 162 S N 0.249 116.022 115.700 0.122 0.000 2.571 162 S HA 0.823 5.294 4.470 0.001 0.000 0.284 162 S C -1.394 173.289 174.600 0.137 0.000 1.128 162 S CA -0.597 57.672 58.200 0.116 0.000 0.970 162 S CB 0.907 64.171 63.200 0.107 0.000 1.039 162 S HN 0.634 nan 8.310 nan 0.000 0.485 163 A N 2.919 125.813 122.820 0.123 0.000 2.365 163 A HA 0.808 5.128 4.320 0.001 0.000 0.318 163 A C 0.206 177.857 177.584 0.112 0.000 1.091 163 A CA -0.687 51.429 52.037 0.131 0.000 0.763 163 A CB 1.136 20.212 19.000 0.125 0.000 1.248 163 A HN 0.952 nan 8.150 nan 0.000 0.442 164 T N -0.113 114.502 114.554 0.102 0.000 2.899 164 T HA 0.485 4.835 4.350 0.001 0.000 0.284 164 T C -0.229 174.527 174.700 0.094 0.000 1.004 164 T CA -0.621 61.523 62.100 0.073 0.000 1.043 164 T CB 0.605 69.492 68.868 0.031 0.000 1.013 164 T HN 0.501 nan 8.240 nan 0.000 0.518 165 D N 0.867 121.310 120.400 0.072 0.000 2.360 165 D HA 0.099 4.739 4.640 0.001 0.000 0.242 165 D C 0.414 176.706 176.300 -0.012 0.000 1.184 165 D CA -0.226 53.829 54.000 0.091 0.000 0.930 165 D CB 0.474 41.318 40.800 0.074 0.000 1.161 165 D HN 0.705 nan 8.370 nan 0.000 0.447 166 Q N 1.225 120.979 119.800 -0.077 0.000 2.262 166 Q HA -0.093 4.248 4.340 0.001 0.000 0.298 166 Q C -0.546 175.297 176.000 -0.262 0.000 1.083 166 Q CA 0.032 55.544 55.803 -0.484 0.000 0.962 166 Q CB 0.318 28.786 28.738 -0.451 0.000 1.104 166 Q HN 0.295 nan 8.270 nan 0.000 0.376 167 D N 1.586 121.817 120.400 -0.282 0.000 2.506 167 D HA -0.082 4.558 4.640 0.001 0.000 0.234 167 D C 0.717 176.941 176.300 -0.126 0.000 1.143 167 D CA 0.828 54.730 54.000 -0.163 0.000 0.871 167 D CB 0.832 41.537 40.800 -0.157 0.000 1.190 167 D HN 0.610 nan 8.370 nan 0.000 0.459 168 S N 2.779 118.432 115.700 -0.077 0.000 2.496 168 S HA -0.074 4.397 4.470 0.001 0.000 0.224 168 S C 1.548 176.117 174.600 -0.051 0.000 0.996 168 S CA 0.213 58.382 58.200 -0.052 0.000 0.927 168 S CB 0.075 63.257 63.200 -0.029 0.000 0.774 168 S HN 0.571 nan 8.310 nan 0.000 0.524 169 K N 1.703 122.067 120.400 -0.059 0.000 2.214 169 K HA -0.007 4.314 4.320 0.001 0.000 0.201 169 K C 0.689 177.252 176.600 -0.063 0.000 1.049 169 K CA 1.373 57.629 56.287 -0.052 0.000 0.978 169 K CB 0.115 32.588 32.500 -0.044 0.000 0.842 169 K HN 0.440 nan 8.250 nan 0.000 0.474 170 D N -1.162 119.190 120.400 -0.081 0.000 2.469 170 D HA 0.099 4.739 4.640 0.001 0.000 0.215 170 D C -0.210 176.016 176.300 -0.122 0.000 1.154 170 D CA -0.023 53.924 54.000 -0.087 0.000 0.832 170 D CB 0.679 41.437 40.800 -0.070 0.000 1.008 170 D HN 0.039 nan 8.370 nan 0.000 0.506 171 S N -0.683 114.927 115.700 -0.148 0.000 3.319 171 S HA -0.207 4.263 4.470 0.001 0.000 0.319 171 S C 0.697 175.143 174.600 -0.257 0.000 1.236 171 S CA 1.258 59.338 58.200 -0.200 0.000 0.964 171 S CB -2.453 60.641 63.200 -0.177 0.000 1.040 171 S HN 0.863 nan 8.310 nan 0.000 0.620 172 T N -1.434 112.971 114.554 -0.249 0.000 2.849 172 T HA 0.730 5.080 4.350 0.001 0.000 0.276 172 T C -0.256 174.111 174.700 -0.554 0.000 0.971 172 T CA -0.571 61.386 62.100 -0.238 0.000 0.949 172 T CB 0.908 69.706 68.868 -0.117 0.000 1.093 172 T HN 0.177 nan 8.240 nan 0.000 0.545 173 Y N -0.993 119.054 120.300 -0.422 0.000 2.562 173 Y HA 0.676 5.227 4.550 0.001 0.000 0.343 173 Y C 0.401 175.818 175.900 -0.804 0.000 1.025 173 Y CA -0.869 56.873 58.100 -0.596 0.000 1.082 173 Y CB 2.700 40.684 38.460 -0.794 0.000 1.264 173 Y HN 0.792 nan 8.280 nan 0.000 0.478 174 S N 2.252 117.800 115.700 -0.253 0.000 2.588 174 S HA 0.756 5.227 4.470 0.001 0.000 0.275 174 S C -1.424 173.285 174.600 0.183 0.000 1.130 174 S CA -0.897 57.293 58.200 -0.015 0.000 0.855 174 S CB 2.142 65.352 63.200 0.017 0.000 1.116 174 S HN 0.656 nan 8.310 nan 0.000 0.472 175 M N 2.095 121.897 119.600 0.338 0.000 2.465 175 M HA 0.567 5.047 4.480 0.001 0.000 0.284 175 M C -1.715 174.779 176.300 0.322 0.000 1.212 175 M CA -0.357 55.130 55.300 0.312 0.000 0.910 175 M CB 1.988 34.798 32.600 0.350 0.000 1.725 175 M HN 0.736 nan 8.290 nan 0.000 0.477 176 S N 1.851 117.718 115.700 0.279 0.000 2.513 176 S HA 0.802 5.272 4.470 0.001 0.000 0.299 176 S C -0.992 173.721 174.600 0.188 0.000 1.087 176 S CA -0.646 57.717 58.200 0.271 0.000 1.012 176 S CB 1.954 65.331 63.200 0.294 0.000 1.044 176 S HN 0.717 nan 8.310 nan 0.000 0.485 177 S N 1.390 117.200 115.700 0.183 0.000 2.647 177 S HA 0.689 5.159 4.470 0.001 0.000 0.300 177 S C -0.884 173.909 174.600 0.323 0.000 1.129 177 S CA -0.400 57.968 58.200 0.279 0.000 1.029 177 S CB 1.279 64.707 63.200 0.379 0.000 1.007 177 S HN 1.114 nan 8.310 nan 0.000 0.484 178 T N 4.327 118.971 114.554 0.150 0.000 2.881 178 T HA 0.593 4.943 4.350 0.001 0.000 0.290 178 T C -1.206 173.339 174.700 -0.259 0.000 1.000 178 T CA -0.677 61.409 62.100 -0.023 0.000 0.978 178 T CB 1.110 69.949 68.868 -0.047 0.000 0.997 178 T HN 0.528 nan 8.240 nan 0.000 0.443 179 L N 4.959 125.829 121.223 -0.589 0.000 2.257 179 L HA 0.659 4.999 4.340 0.001 0.000 0.290 179 L C -0.231 176.421 176.870 -0.363 0.000 1.044 179 L CA 0.265 54.705 54.840 -0.666 0.000 0.810 179 L CB 1.227 42.574 42.059 -1.187 0.000 1.193 179 L HN 0.790 nan 8.230 nan 0.000 0.425 180 T N 6.743 121.158 114.554 -0.233 0.000 2.770 180 T HA 0.671 5.022 4.350 0.001 0.000 0.283 180 T C -0.179 174.460 174.700 -0.102 0.000 0.988 180 T CA -0.287 61.721 62.100 -0.153 0.000 0.957 180 T CB 0.718 69.519 68.868 -0.111 0.000 0.930 180 T HN 0.469 nan 8.240 nan 0.000 0.443 181 L N 1.689 122.867 121.223 -0.075 0.000 2.230 181 L HA 0.717 5.057 4.340 0.001 0.000 0.255 181 L C 0.756 177.628 176.870 0.003 0.000 1.039 181 L CA -1.384 53.455 54.840 -0.002 0.000 0.846 181 L CB 1.648 43.756 42.059 0.082 0.000 1.419 181 L HN 0.584 nan 8.230 nan 0.000 0.435 182 T N -3.569 111.012 114.554 0.045 0.000 2.902 182 T HA 0.216 4.566 4.350 0.001 0.000 0.280 182 T C 0.707 175.455 174.700 0.079 0.000 0.992 182 T CA -0.680 61.444 62.100 0.039 0.000 1.015 182 T CB 1.684 70.577 68.868 0.041 0.000 1.044 182 T HN 0.682 nan 8.240 nan 0.000 0.520 183 K N 0.434 120.870 120.400 0.061 0.000 2.063 183 K HA -0.218 4.103 4.320 0.001 0.000 0.208 183 K C 1.499 178.191 176.600 0.154 0.000 1.048 183 K CA 2.004 58.354 56.287 0.106 0.000 0.928 183 K CB -0.408 32.129 32.500 0.062 0.000 0.713 183 K HN 0.683 nan 8.250 nan 0.000 0.442 184 D N 0.342 120.800 120.400 0.097 0.000 2.104 184 D HA -0.194 4.446 4.640 0.001 0.000 0.194 184 D C 1.838 178.191 176.300 0.089 0.000 0.994 184 D CA 1.556 55.601 54.000 0.076 0.000 0.830 184 D CB 0.045 40.873 40.800 0.046 0.000 0.959 184 D HN 0.417 nan 8.370 nan 0.000 0.452 185 E N -1.277 118.994 120.200 0.118 0.000 2.106 185 E HA -0.235 4.116 4.350 0.001 0.000 0.192 185 E C 1.991 178.753 176.600 0.271 0.000 0.984 185 E CA 0.640 57.133 56.400 0.155 0.000 0.806 185 E CB -0.244 29.554 29.700 0.163 0.000 0.750 185 E HN 0.430 nan 8.360 nan 0.000 0.458 186 Y N 1.698 122.097 120.300 0.164 0.000 2.145 186 Y HA -0.124 4.426 4.550 0.001 0.000 0.286 186 Y C 1.536 177.587 175.900 0.253 0.000 1.145 186 Y CA 2.034 60.269 58.100 0.225 0.000 1.148 186 Y CB -0.041 38.453 38.460 0.057 0.000 0.981 186 Y HN 0.056 nan 8.280 nan 0.000 0.507 187 E N 0.035 120.275 120.200 0.067 0.000 2.516 187 E HA -0.099 4.251 4.350 0.001 0.000 0.199 187 E C 1.588 178.131 176.600 -0.094 0.000 1.069 187 E CA 0.191 56.559 56.400 -0.054 0.000 0.876 187 E CB -0.077 29.651 29.700 0.048 0.000 0.843 187 E HN 0.530 nan 8.360 nan 0.000 0.530 188 R N 0.243 120.658 120.500 -0.143 0.000 2.317 188 R HA 0.099 4.439 4.340 0.001 0.000 0.208 188 R C 0.339 176.290 176.300 -0.581 0.000 0.914 188 R CA 0.286 56.181 56.100 -0.342 0.000 1.060 188 R CB 0.326 30.370 30.300 -0.427 0.000 1.015 188 R HN 0.158 nan 8.270 nan 0.000 0.498 189 H N -1.517 117.513 119.070 -0.066 0.000 2.907 189 H HA 0.313 4.870 4.556 0.001 0.000 0.361 189 H C 0.178 175.429 175.328 -0.129 0.000 1.194 189 H CA -0.814 55.151 56.048 -0.138 0.000 1.152 189 H CB 1.755 31.356 29.762 -0.268 0.000 1.867 189 H HN -0.139 nan 8.280 nan 0.000 0.561 190 N N -0.318 118.354 118.700 -0.046 0.000 2.684 190 N HA -0.037 4.703 4.740 0.001 0.000 0.220 190 N C 0.335 175.793 175.510 -0.087 0.000 1.037 190 N CA 0.275 53.306 53.050 -0.032 0.000 0.975 190 N CB 0.298 38.765 38.487 -0.033 0.000 1.426 190 N HN 0.271 nan 8.380 nan 0.000 0.450 191 S N 0.267 115.822 115.700 -0.241 0.000 2.475 191 S HA 0.437 4.907 4.470 0.001 0.000 0.281 191 S C -1.395 172.850 174.600 -0.592 0.000 1.198 191 S CA -0.359 57.659 58.200 -0.303 0.000 1.063 191 S CB -0.101 62.976 63.200 -0.205 0.000 0.972 191 S HN 0.110 nan 8.310 nan 0.000 0.486 192 Y N 2.228 122.260 120.300 -0.446 0.000 2.376 192 Y HA 0.443 4.993 4.550 0.001 0.000 0.340 192 Y C 0.425 176.153 175.900 -0.287 0.000 0.965 192 Y CA -0.638 57.251 58.100 -0.352 0.000 1.078 192 Y CB 2.385 40.541 38.460 -0.508 0.000 1.193 192 Y HN 0.466 nan 8.280 nan 0.000 0.452 193 T N 2.331 116.902 114.554 0.029 0.000 2.881 193 T HA 0.292 4.642 4.350 0.001 0.000 0.290 193 T C -1.416 173.105 174.700 -0.298 0.000 1.000 193 T CA -0.570 61.467 62.100 -0.105 0.000 0.978 193 T CB 1.147 69.943 68.868 -0.119 0.000 0.997 193 T HN 0.726 nan 8.240 nan 0.000 0.443 194 c N 4.091 122.386 118.600 -0.507 0.000 2.264 194 c HA 0.591 5.161 4.570 0.001 0.000 0.324 194 c C -0.270 173.543 174.090 -0.462 0.000 1.267 194 c CA -0.383 55.422 56.329 -0.874 0.000 1.618 194 c CB -0.917 41.060 42.510 -0.888 0.000 2.278 194 c HN 0.919 nan 8.230 nan 0.000 0.499 195 E N 3.897 123.854 120.200 -0.405 0.000 2.176 195 E HA 0.604 4.955 4.350 0.001 0.000 0.267 195 E C -0.734 175.739 176.600 -0.211 0.000 0.893 195 E CA -0.278 55.978 56.400 -0.240 0.000 0.761 195 E CB 1.924 31.521 29.700 -0.171 0.000 1.133 195 E HN 0.816 nan 8.360 nan 0.000 0.409 196 A N 2.621 125.338 122.820 -0.171 0.000 2.303 196 A HA 0.472 4.793 4.320 0.001 0.000 0.320 196 A C -0.320 177.199 177.584 -0.109 0.000 1.192 196 A CA -0.568 51.376 52.037 -0.156 0.000 0.821 196 A CB 1.496 20.387 19.000 -0.182 0.000 1.188 196 A HN 0.428 nan 8.150 nan 0.000 0.492 197 T N 2.048 116.547 114.554 -0.091 0.000 2.770 197 T HA 0.535 4.886 4.350 0.001 0.000 0.283 197 T C -0.760 173.928 174.700 -0.020 0.000 0.988 197 T CA -0.324 61.744 62.100 -0.053 0.000 0.957 197 T CB 0.126 68.962 68.868 -0.054 0.000 0.930 197 T HN 0.761 nan 8.240 nan 0.000 0.443 198 H N 3.306 122.300 119.070 -0.127 0.000 2.961 198 H HA 0.297 4.853 4.556 0.001 0.000 0.371 198 H C 0.662 175.947 175.328 -0.072 0.000 1.190 198 H CA -0.705 55.264 56.048 -0.131 0.000 1.138 198 H CB 2.098 31.753 29.762 -0.177 0.000 1.816 198 H HN 0.709 nan 8.280 nan 0.000 0.551 199 K N 0.223 120.280 120.400 -0.572 0.000 2.442 199 K HA -0.081 4.240 4.320 0.001 0.000 0.198 199 K C 1.156 177.666 176.600 -0.150 0.000 1.044 199 K CA 1.945 58.040 56.287 -0.320 0.000 0.948 199 K CB -0.218 32.088 32.500 -0.324 0.000 0.762 199 K HN 0.465 nan 8.250 nan 0.000 0.472 200 T N -2.870 111.658 114.554 -0.043 0.000 3.160 200 T HA 0.046 4.396 4.350 0.001 0.000 0.257 200 T C 0.451 175.187 174.700 0.060 0.000 1.147 200 T CA 0.055 62.213 62.100 0.097 0.000 1.064 200 T CB -0.066 68.956 68.868 0.258 0.000 0.949 200 T HN 0.182 nan 8.240 nan 0.000 0.526 201 S N 0.036 115.753 115.700 0.028 0.000 2.556 201 S HA 0.401 4.871 4.470 0.001 0.000 0.280 201 S C 0.789 175.385 174.600 -0.006 0.000 1.141 201 S CA -0.136 58.073 58.200 0.015 0.000 0.883 201 S CB 1.332 64.547 63.200 0.024 0.000 1.103 201 S HN 0.349 nan 8.310 nan 0.000 0.453 202 T N 0.453 115.001 114.554 -0.010 0.000 3.067 202 T HA 0.202 4.553 4.350 0.001 0.000 0.261 202 T C 0.657 175.346 174.700 -0.018 0.000 1.110 202 T CA 0.302 62.392 62.100 -0.018 0.000 1.113 202 T CB -0.101 68.758 68.868 -0.015 0.000 0.917 202 T HN 0.340 nan 8.240 nan 0.000 0.499 203 S N 3.728 119.419 115.700 -0.014 0.000 2.457 203 S HA 0.483 4.953 4.470 0.001 0.000 0.289 203 S C -2.339 172.248 174.600 -0.023 0.000 1.163 203 S CA -1.183 57.006 58.200 -0.018 0.000 1.078 203 S CB 1.197 64.388 63.200 -0.014 0.000 0.987 203 S HN 0.360 nan 8.310 nan 0.000 0.482 204 P HA 0.288 nan 4.420 nan 0.000 0.274 204 P C -0.752 176.518 177.300 -0.050 0.000 1.231 204 P CA -0.429 62.644 63.100 -0.045 0.000 0.790 204 P CB 0.564 32.229 31.700 -0.057 0.000 0.951 205 I N 1.620 122.154 120.570 -0.060 0.000 2.352 205 I HA 0.158 4.328 4.170 0.001 0.000 0.290 205 I C 0.183 176.248 176.117 -0.087 0.000 1.036 205 I CA -0.571 60.691 61.300 -0.062 0.000 1.336 205 I CB 0.914 38.877 38.000 -0.061 0.000 1.407 205 I HN -0.012 nan 8.210 nan 0.000 0.497 206 V N 7.309 127.176 119.914 -0.078 0.000 2.417 206 V HA 0.460 4.580 4.120 0.001 0.000 0.291 206 V C -0.017 176.025 176.094 -0.087 0.000 1.024 206 V CA -0.770 61.473 62.300 -0.096 0.000 0.861 206 V CB 1.667 33.442 31.823 -0.080 0.000 0.985 206 V HN 0.564 nan 8.190 nan 0.000 0.436 207 K N 3.120 123.452 120.400 -0.113 0.000 2.378 207 K HA 0.836 5.156 4.320 0.001 0.000 0.252 207 K C -0.527 176.029 176.600 -0.073 0.000 0.931 207 K CA -0.356 55.881 56.287 -0.082 0.000 0.794 207 K CB 2.376 34.822 32.500 -0.091 0.000 1.181 207 K HN 0.937 nan 8.250 nan 0.000 0.425 208 S N 0.779 116.473 115.700 -0.011 0.000 2.672 208 S HA 0.819 5.289 4.470 0.001 0.000 0.271 208 S C -1.150 173.527 174.600 0.128 0.000 1.171 208 S CA -0.961 57.235 58.200 -0.006 0.000 0.817 208 S CB 1.236 64.385 63.200 -0.084 0.000 1.150 208 S HN 0.507 nan 8.310 nan 0.000 0.478 209 F N -1.138 118.868 119.950 0.093 0.000 2.686 209 F HA 0.733 5.260 4.527 0.001 0.000 0.311 209 F C -1.534 174.352 175.800 0.142 0.000 1.128 209 F CA -0.995 57.064 58.000 0.099 0.000 0.946 209 F CB 1.049 40.110 39.000 0.102 0.000 1.336 209 F HN 0.573 nan 8.300 nan 0.000 0.457 210 N N 1.716 120.608 118.700 0.320 0.000 2.342 210 N HA 0.299 5.039 4.740 0.001 0.000 0.293 210 N C 0.402 176.136 175.510 0.374 0.000 1.026 210 N CA -0.680 52.499 53.050 0.215 0.000 0.857 210 N CB 2.684 41.237 38.487 0.110 0.000 1.256 210 N HN 0.844 nan 8.380 nan 0.000 0.484 211 R N 1.960 122.676 120.500 0.359 0.000 2.127 211 R HA -0.023 4.318 4.340 0.001 0.000 0.238 211 R C 0.552 176.962 176.300 0.184 0.000 1.134 211 R CA 1.273 57.565 56.100 0.320 0.000 0.975 211 R CB 0.065 30.464 30.300 0.166 0.000 0.865 211 R HN 0.553 nan 8.270 nan 0.000 0.447 212 N N 0.891 119.667 118.700 0.128 0.000 2.485 212 N HA -0.073 4.667 4.740 0.001 0.000 0.199 212 N C -0.439 175.123 175.510 0.086 0.000 1.236 212 N CA 0.568 53.669 53.050 0.085 0.000 0.852 212 N CB 0.381 38.901 38.487 0.055 0.000 1.018 212 N HN 0.428 nan 8.380 nan 0.000 0.457 213 E N 0.245 120.515 120.200 0.116 0.000 3.105 213 E HA 0.149 4.499 4.350 0.001 0.000 0.198 213 E C -0.699 175.958 176.600 0.096 0.000 0.976 213 E CA -0.307 56.152 56.400 0.098 0.000 1.219 213 E CB 0.432 30.198 29.700 0.109 0.000 1.081 213 E HN 0.149 nan 8.360 nan 0.000 0.464 214 C N 0.000 119.356 119.300 0.093 0.000 2.653 214 C HA 0.000 4.460 4.460 0.001 0.000 0.325 214 C CA 0.000 59.062 59.018 0.072 0.000 1.963 214 C CB 0.000 27.798 27.740 0.097 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568