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 1sxy_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLN LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 c N 1.529 120.117 118.600 -0.020 0.000 2.463 2 c HA 0.675 5.245 4.570 0.001 0.000 0.380 2 c C 1.847 175.965 174.090 0.048 0.000 1.264 2 c CA 0.567 56.904 56.329 0.014 0.000 2.161 2 c CB 0.534 43.064 42.510 0.034 0.000 2.515 2 c HN 1.120 nan 8.230 nan 0.000 0.565 3 T N -2.072 112.515 114.554 0.054 0.000 3.016 3 T HA 0.182 4.533 4.350 0.001 0.000 0.271 3 T C 0.062 174.784 174.700 0.037 0.000 0.968 3 T CA -0.059 62.068 62.100 0.045 0.000 0.891 3 T CB 0.119 69.011 68.868 0.040 0.000 1.149 3 T HN 0.532 nan 8.240 nan 0.000 0.524 4 K N 2.897 123.313 120.400 0.028 0.000 2.244 4 K HA 0.455 4.775 4.320 0.001 0.000 0.260 4 K C -1.072 175.436 176.600 -0.153 0.000 0.951 4 K CA -0.620 55.637 56.287 -0.050 0.000 0.826 4 K CB 1.601 34.071 32.500 -0.050 0.000 1.108 4 K HN 0.090 nan 8.250 nan 0.000 0.433 5 N N 2.004 120.638 118.700 -0.109 0.000 2.602 5 N HA 0.138 4.878 4.740 0.001 0.000 0.238 5 N C -0.914 174.498 175.510 -0.162 0.000 1.084 5 N CA -0.237 52.740 53.050 -0.122 0.000 0.952 5 N CB 0.364 38.817 38.487 -0.056 0.000 1.244 5 N HN 0.597 nan 8.380 nan 0.000 0.512 6 A N 3.900 126.540 122.820 -0.300 0.000 2.477 6 A HA 0.293 4.614 4.320 0.001 0.000 0.246 6 A C 0.250 177.762 177.584 -0.121 0.000 1.078 6 A CA -0.242 51.660 52.037 -0.225 0.000 0.770 6 A CB 0.098 18.888 19.000 -0.350 0.000 1.011 6 A HN 0.595 nan 8.150 nan 0.000 0.494 7 I N 2.068 122.597 120.570 -0.068 0.000 2.342 7 I HA 0.343 4.513 4.170 0.001 0.000 0.291 7 I C 1.046 177.124 176.117 -0.065 0.000 1.010 7 I CA -0.240 61.027 61.300 -0.055 0.000 1.308 7 I CB 0.458 38.441 38.000 -0.028 0.000 1.400 7 I HN 0.737 nan 8.210 nan 0.000 0.488 8 A N 6.326 129.092 122.820 -0.091 0.000 2.386 8 A HA 0.129 4.450 4.320 0.001 0.000 0.248 8 A C 0.496 178.043 177.584 -0.061 0.000 1.082 8 A CA -0.299 51.658 52.037 -0.133 0.000 0.789 8 A CB 0.161 19.058 19.000 -0.170 0.000 1.025 8 A HN 0.786 nan 8.150 nan 0.000 0.490 9 Q N 0.694 120.454 119.800 -0.065 0.000 2.286 9 Q HA 0.064 4.404 4.340 0.001 0.000 0.290 9 Q C -0.365 175.691 176.000 0.093 0.000 1.049 9 Q CA 0.362 56.193 55.803 0.047 0.000 0.923 9 Q CB 0.227 29.023 28.738 0.096 0.000 1.183 9 Q HN 0.713 nan 8.270 nan 0.000 0.383 10 T N 3.406 118.013 114.554 0.087 0.000 2.867 10 T HA 0.224 4.574 4.350 0.001 0.000 0.297 10 T C 0.837 175.607 174.700 0.116 0.000 0.989 10 T CA 0.812 62.965 62.100 0.087 0.000 1.159 10 T CB 0.293 69.201 68.868 0.065 0.000 0.928 10 T HN 0.936 nan 8.240 nan 0.000 0.538 11 G N 3.147 112.019 108.800 0.120 0.000 2.176 11 G HA2 -0.262 3.698 3.960 0.001 0.000 0.252 11 G HA3 -0.262 3.698 3.960 0.001 0.000 0.252 11 G C 0.075 175.067 174.900 0.154 0.000 1.024 11 G CA -0.256 44.913 45.100 0.114 0.000 0.755 11 G HN 0.788 nan 8.290 nan 0.000 0.507 12 F N 1.293 121.269 119.950 0.044 0.000 2.623 12 F HA 0.309 4.837 4.527 0.001 0.000 0.386 12 F C 0.509 176.362 175.800 0.088 0.000 1.068 12 F CA -0.574 57.457 58.000 0.051 0.000 1.265 12 F CB 0.569 39.599 39.000 0.050 0.000 1.026 12 F HN 0.137 nan 8.300 nan 0.000 0.568 13 N N 6.315 124.674 118.700 -0.569 0.000 2.678 13 N HA 0.060 4.801 4.740 0.001 0.000 0.231 13 N C 0.794 175.846 175.510 -0.762 0.000 1.038 13 N CA -0.249 52.526 53.050 -0.458 0.000 0.932 13 N CB 0.646 39.025 38.487 -0.179 0.000 1.176 13 N HN 0.832 nan 8.380 nan 0.000 0.511 14 K N 1.884 121.901 120.400 -0.639 0.000 2.097 14 K HA -0.093 4.227 4.320 0.001 0.000 0.206 14 K C 0.220 176.898 176.600 0.130 0.000 1.049 14 K CA 1.107 57.255 56.287 -0.233 0.000 0.933 14 K CB 0.156 32.758 32.500 0.171 0.000 0.717 14 K HN 0.145 nan 8.250 nan 0.000 0.442 15 D N 1.293 121.721 120.400 0.048 0.000 2.178 15 D HA -0.065 4.576 4.640 0.001 0.000 0.202 15 D C 1.722 178.077 176.300 0.091 0.000 0.974 15 D CA 1.066 55.124 54.000 0.096 0.000 0.841 15 D CB 0.045 40.872 40.800 0.045 0.000 0.953 15 D HN 0.311 nan 8.370 nan 0.000 0.478 16 K N -0.463 119.960 120.400 0.039 0.000 2.057 16 K HA -0.140 4.180 4.320 0.001 0.000 0.206 16 K C 2.126 178.792 176.600 0.110 0.000 1.050 16 K CA 0.641 56.956 56.287 0.047 0.000 0.935 16 K CB -0.193 32.324 32.500 0.028 0.000 0.715 16 K HN 0.183 nan 8.250 nan 0.000 0.439 17 Y N 0.330 120.659 120.300 0.049 0.000 2.163 17 Y HA -0.131 4.420 4.550 0.002 0.000 0.288 17 Y C 0.683 176.609 175.900 0.044 0.000 1.136 17 Y CA 1.313 59.497 58.100 0.141 0.000 1.147 17 Y CB 0.126 38.653 38.460 0.112 0.000 0.987 17 Y HN -0.134 nan 8.280 nan 0.000 0.509 18 F N 1.950 122.077 119.950 0.294 0.000 2.752 18 F HA 0.162 4.689 4.527 0.000 0.000 0.332 18 F C 0.829 176.659 175.800 0.049 0.000 1.188 18 F CA -0.459 57.641 58.000 0.167 0.000 1.296 18 F CB -0.554 38.550 39.000 0.173 0.000 1.526 18 F HN 0.225 nan 8.300 nan 0.000 0.576 19 N N -0.119 118.631 118.700 0.085 0.000 2.280 19 N HA 0.158 4.899 4.740 0.001 0.000 0.192 19 N C 1.490 176.988 175.510 -0.020 0.000 1.109 19 N CA 0.655 53.716 53.050 0.017 0.000 0.855 19 N CB 0.450 38.912 38.487 -0.042 0.000 0.974 19 N HN 0.450 nan 8.380 nan 0.000 0.482 20 G N -0.351 108.442 108.800 -0.012 0.000 2.195 20 G HA2 -0.273 3.687 3.960 0.001 0.000 0.246 20 G HA3 -0.273 3.687 3.960 0.001 0.000 0.246 20 G C -0.322 174.518 174.900 -0.100 0.000 0.984 20 G CA 0.292 45.372 45.100 -0.033 0.000 0.633 20 G HN 0.607 nan 8.290 nan 0.000 0.525 21 D N -0.376 119.911 120.400 -0.188 0.000 2.466 21 D HA 0.598 5.238 4.640 0.001 0.000 0.262 21 D C 0.664 176.746 176.300 -0.365 0.000 1.177 21 D CA -0.331 53.500 54.000 -0.282 0.000 1.035 21 D CB 1.495 42.081 40.800 -0.356 0.000 1.105 21 D HN 0.193 nan 8.370 nan 0.000 0.551 22 V N 1.261 120.917 119.914 -0.430 0.000 2.539 22 V HA 0.340 4.461 4.120 0.001 0.000 0.292 22 V C -0.573 175.107 176.094 -0.689 0.000 1.045 22 V CA -0.430 61.573 62.300 -0.494 0.000 0.945 22 V CB 1.134 32.646 31.823 -0.517 0.000 0.993 22 V HN 0.461 nan 8.190 nan 0.000 0.464 23 W N 3.083 124.085 121.300 -0.497 0.000 2.587 23 W HA 0.627 5.288 4.660 0.002 0.000 0.324 23 W C -0.936 175.279 176.519 -0.508 0.000 1.040 23 W CA -0.538 56.569 57.345 -0.398 0.000 1.222 23 W CB 1.405 30.740 29.460 -0.208 0.000 1.381 23 W HN 0.447 nan 8.180 nan 0.000 0.483 24 Y N 1.842 122.225 120.300 0.137 0.000 2.342 24 Y HA 0.440 4.990 4.550 0.001 0.000 0.334 24 Y C 0.374 176.355 175.900 0.136 0.000 1.067 24 Y CA -1.234 56.859 58.100 -0.010 0.000 1.128 24 Y CB 0.752 39.105 38.460 -0.177 0.000 1.200 24 Y HN -0.029 nan 8.280 nan 0.000 0.464 25 V N 3.080 123.164 119.914 0.285 0.000 2.479 25 V HA 0.021 4.141 4.120 0.001 0.000 0.281 25 V C 0.889 177.177 176.094 0.323 0.000 1.031 25 V CA 0.694 63.164 62.300 0.284 0.000 1.038 25 V CB 0.643 32.608 31.823 0.236 0.000 0.981 25 V HN 1.085 nan 8.190 nan 0.000 0.478 26 T N 0.226 114.966 114.554 0.310 0.000 3.015 26 T HA 0.229 4.580 4.350 0.001 0.000 0.250 26 T C 0.151 175.030 174.700 0.298 0.000 1.057 26 T CA 0.080 62.351 62.100 0.284 0.000 1.066 26 T CB 0.176 69.189 68.868 0.242 0.000 0.959 26 T HN 0.650 nan 8.240 nan 0.000 0.488 27 D N -0.026 120.589 120.400 0.358 0.000 2.736 27 D HA 0.547 5.187 4.640 0.001 0.000 0.223 27 D C -1.654 174.955 176.300 0.515 0.000 1.231 27 D CA -0.847 53.362 54.000 0.348 0.000 0.818 27 D CB 1.631 42.647 40.800 0.360 0.000 1.587 27 D HN 0.460 nan 8.370 nan 0.000 0.463 28 Y N -0.221 120.262 120.300 0.305 0.000 2.588 28 Y HA 0.813 5.363 4.550 0.000 0.000 0.343 28 Y C -2.020 173.738 175.900 -0.237 0.000 1.065 28 Y CA -1.500 56.676 58.100 0.128 0.000 1.038 28 Y CB 1.215 39.703 38.460 0.048 0.000 1.297 28 Y HN 0.366 nan 8.280 nan 0.000 0.467 29 L N 4.427 125.444 121.223 -0.344 0.000 2.446 29 L HA 0.473 4.813 4.340 0.001 0.000 0.268 29 L C -1.626 175.167 176.870 -0.127 0.000 0.975 29 L CA -0.680 53.839 54.840 -0.535 0.000 0.848 29 L CB 1.417 42.725 42.059 -1.252 0.000 1.225 29 L HN 0.850 nan 8.230 nan 0.000 0.410 30 N N 5.754 124.428 118.700 -0.045 0.000 2.422 30 N HA 0.189 4.929 4.740 0.001 0.000 0.266 30 N C 0.526 176.015 175.510 -0.035 0.000 1.007 30 N CA -0.587 52.444 53.050 -0.031 0.000 0.941 30 N CB 1.797 40.274 38.487 -0.015 0.000 1.115 30 N HN 0.717 nan 8.380 nan 0.000 0.492 31 L N 0.272 121.487 121.223 -0.014 0.000 2.217 31 L HA 0.022 4.363 4.340 0.001 0.000 0.211 31 L C 0.710 177.572 176.870 -0.013 0.000 1.107 31 L CA 1.005 55.849 54.840 0.007 0.000 0.783 31 L CB -0.155 41.934 42.059 0.051 0.000 0.919 31 L HN 0.523 nan 8.230 nan 0.000 0.442 32 E N 1.401 121.583 120.200 -0.030 0.000 2.197 32 E HA 0.229 4.579 4.350 0.001 0.000 0.281 32 E C -2.192 174.389 176.600 -0.032 0.000 0.995 32 E CA -2.253 54.128 56.400 -0.031 0.000 0.808 32 E CB 1.169 30.845 29.700 -0.041 0.000 1.093 32 E HN -0.048 nan 8.360 nan 0.000 0.394 33 P HA -0.044 nan 4.420 nan 0.000 0.267 33 P C -0.568 176.716 177.300 -0.027 0.000 1.205 33 P CA 0.205 63.291 63.100 -0.024 0.000 0.765 33 P CB 0.454 32.142 31.700 -0.020 0.000 0.828 34 D N 0.800 121.185 120.400 -0.024 0.000 3.059 34 D HA -0.166 4.475 4.640 0.001 0.000 0.220 34 D C 0.643 176.918 176.300 -0.041 0.000 1.169 34 D CA 0.910 54.895 54.000 -0.025 0.000 0.902 34 D CB -1.703 39.084 40.800 -0.022 0.000 1.116 34 D HN 0.399 nan 8.370 nan 0.000 0.417 35 D N -0.175 120.194 120.400 -0.053 0.000 2.178 35 D HA -0.033 4.608 4.640 0.001 0.000 0.202 35 D C 1.123 177.358 176.300 -0.108 0.000 0.974 35 D CA 1.447 55.399 54.000 -0.079 0.000 0.841 35 D CB 0.469 41.215 40.800 -0.090 0.000 0.953 35 D HN 0.459 nan 8.370 nan 0.000 0.478 36 V N -2.927 116.924 119.914 -0.106 0.000 3.040 36 V HA 0.647 4.767 4.120 0.001 0.000 0.312 36 V C -2.727 173.319 176.094 -0.081 0.000 1.115 36 V CA -2.026 60.170 62.300 -0.174 0.000 0.998 36 V CB 1.471 33.111 31.823 -0.306 0.000 1.042 36 V HN -0.278 nan 8.190 nan 0.000 0.433 37 P HA 0.382 nan 4.420 nan 0.000 0.270 37 P C -0.154 177.227 177.300 0.134 0.000 1.223 37 P CA -0.313 62.818 63.100 0.051 0.000 0.785 37 P CB 0.481 32.264 31.700 0.139 0.000 0.923 38 K N 0.238 120.717 120.400 0.132 0.000 2.418 38 K HA 0.048 4.368 4.320 0.001 0.000 0.195 38 K C 0.263 176.983 176.600 0.201 0.000 1.035 38 K CA 0.741 57.121 56.287 0.155 0.000 1.003 38 K CB 0.021 32.562 32.500 0.068 0.000 0.793 38 K HN 0.310 nan 8.250 nan 0.000 0.494 39 R N 0.093 120.712 120.500 0.198 0.000 2.439 39 R HA 0.433 4.773 4.340 0.001 0.000 0.310 39 R C -1.449 175.000 176.300 0.247 0.000 0.955 39 R CA -0.612 55.602 56.100 0.190 0.000 0.853 39 R CB 1.067 31.419 30.300 0.086 0.000 1.171 39 R HN -0.043 nan 8.270 nan 0.000 0.449 40 Y N 0.482 120.834 120.300 0.087 0.000 2.656 40 Y HA 0.517 5.068 4.550 0.001 0.000 0.334 40 Y C -1.267 174.648 175.900 0.025 0.000 1.179 40 Y CA -0.631 57.451 58.100 -0.030 0.000 1.050 40 Y CB 1.850 40.197 38.460 -0.189 0.000 1.308 40 Y HN 0.623 nan 8.280 nan 0.000 0.456 41 c N 2.335 120.806 118.600 -0.215 0.000 2.888 41 c HA 0.995 5.565 4.570 0.001 0.000 0.308 41 c C -0.843 173.230 174.090 -0.028 0.000 1.213 41 c CA -0.642 55.698 56.329 0.019 0.000 1.461 41 c CB 0.975 43.506 42.510 0.035 0.000 1.934 41 c HN 0.889 nan 8.230 nan 0.000 0.474 42 A N 1.322 124.236 122.820 0.156 0.000 2.594 42 A HA 1.037 5.358 4.320 0.001 0.000 0.295 42 A C -1.080 176.635 177.584 0.218 0.000 1.071 42 A CA 0.135 52.182 52.037 0.017 0.000 0.685 42 A CB 1.441 20.299 19.000 -0.236 0.000 1.285 42 A HN 2.111 nan 8.150 nan 0.000 0.405 43 A N 0.238 123.163 122.820 0.175 0.000 2.609 43 A HA 0.906 5.226 4.320 0.001 0.000 0.291 43 A C -1.254 176.367 177.584 0.062 0.000 1.096 43 A CA -0.042 52.055 52.037 0.100 0.000 0.684 43 A CB 1.021 20.043 19.000 0.036 0.000 1.282 43 A HN 2.355 nan 8.150 nan 0.000 0.412 44 L N -2.356 118.872 121.223 0.009 0.000 2.469 44 L HA 1.035 5.376 4.340 0.001 0.000 0.256 44 L C -0.380 176.493 176.870 0.005 0.000 1.006 44 L CA -0.876 53.994 54.840 0.049 0.000 0.832 44 L CB 1.867 43.971 42.059 0.075 0.000 1.421 44 L HN 1.347 nan 8.230 nan 0.000 0.410 45 A N 1.080 123.918 122.820 0.029 0.000 2.337 45 A HA 1.004 5.324 4.320 0.001 0.000 0.331 45 A C -0.500 177.120 177.584 0.061 0.000 1.137 45 A CA -0.121 51.916 52.037 -0.000 0.000 0.807 45 A CB 1.598 20.586 19.000 -0.019 0.000 1.250 45 A HN 1.466 nan 8.150 nan 0.000 0.468 46 A N 0.627 123.481 122.820 0.057 0.000 2.408 46 A HA 0.883 5.203 4.320 0.001 0.000 0.295 46 A C -0.143 177.573 177.584 0.220 0.000 1.040 46 A CA 0.137 52.277 52.037 0.171 0.000 0.707 46 A CB 1.286 20.306 19.000 0.033 0.000 1.235 46 A HN 2.404 nan 8.150 nan 0.000 0.418 47 G N -0.098 108.893 108.800 0.318 0.000 2.506 47 G HA2 0.566 4.526 3.960 0.001 0.000 0.292 47 G HA3 0.566 4.526 3.960 0.001 0.000 0.292 47 G C -1.025 173.954 174.900 0.132 0.000 1.425 47 G CA -0.351 44.879 45.100 0.218 0.000 0.788 47 G HN 0.717 nan 8.290 nan 0.000 0.490 48 T N 0.579 115.177 114.554 0.074 0.000 2.799 48 T HA 0.665 5.015 4.350 0.001 0.000 0.286 48 T C 0.093 174.803 174.700 0.016 0.000 0.973 48 T CA 0.354 62.462 62.100 0.014 0.000 1.035 48 T CB 1.363 70.231 68.868 0.001 0.000 0.932 48 T HN 1.280 nan 8.240 nan 0.000 0.469 49 A N 2.517 125.341 122.820 0.007 0.000 2.332 49 A HA 0.664 4.984 4.320 0.001 0.000 0.300 49 A C 0.607 178.192 177.584 0.001 0.000 1.153 49 A CA -0.683 51.358 52.037 0.007 0.000 0.764 49 A CB 0.783 19.790 19.000 0.013 0.000 1.174 49 A HN 0.977 nan 8.150 nan 0.000 0.467 50 S N 1.780 117.480 115.700 0.001 0.000 3.559 50 S HA -0.084 4.387 4.470 0.001 0.000 0.369 50 S C 1.543 176.140 174.600 -0.004 0.000 0.987 50 S CA 1.812 60.011 58.200 -0.001 0.000 1.187 50 S CB -1.311 61.889 63.200 -0.000 0.000 0.914 50 S HN 2.958 nan 8.310 nan 0.000 0.480 51 G N -0.181 108.615 108.800 -0.006 0.000 2.205 51 G HA2 -0.276 3.685 3.960 0.001 0.000 0.261 51 G HA3 -0.276 3.685 3.960 0.001 0.000 0.261 51 G C -0.180 174.708 174.900 -0.020 0.000 0.980 51 G CA 0.686 45.780 45.100 -0.011 0.000 0.632 51 G HN 0.709 nan 8.290 nan 0.000 0.533 52 K N 0.053 120.440 120.400 -0.022 0.000 2.206 52 K HA 0.618 4.939 4.320 0.001 0.000 0.264 52 K C -0.272 176.296 176.600 -0.054 0.000 0.967 52 K CA -1.154 55.114 56.287 -0.032 0.000 0.844 52 K CB 2.288 34.778 32.500 -0.017 0.000 1.099 52 K HN 0.188 nan 8.250 nan 0.000 0.441 53 L N 3.587 124.750 121.223 -0.100 0.000 2.361 53 L HA 0.168 4.508 4.340 0.001 0.000 0.278 53 L C -0.439 176.355 176.870 -0.126 0.000 1.113 53 L CA 0.722 55.445 54.840 -0.195 0.000 0.849 53 L CB 0.147 41.999 42.059 -0.344 0.000 1.155 53 L HN 0.326 nan 8.230 nan 0.000 0.452 54 K N 4.709 125.078 120.400 -0.052 0.000 2.435 54 K HA 0.573 4.894 4.320 0.001 0.000 0.251 54 K C -1.136 175.533 176.600 0.115 0.000 0.954 54 K CA -0.679 55.628 56.287 0.034 0.000 0.820 54 K CB 2.239 34.768 32.500 0.048 0.000 1.292 54 K HN 0.549 nan 8.250 nan 0.000 0.436 55 E N 0.421 120.694 120.200 0.120 0.000 2.293 55 E HA 0.599 4.949 4.350 0.001 0.000 0.270 55 E C -1.345 175.347 176.600 0.154 0.000 0.879 55 E CA -0.959 55.526 56.400 0.141 0.000 0.756 55 E CB 2.473 32.242 29.700 0.115 0.000 1.208 55 E HN 0.624 nan 8.360 nan 0.000 0.428 56 A N 3.599 126.504 122.820 0.141 0.000 2.331 56 A HA 0.685 5.005 4.320 0.001 0.000 0.320 56 A C -0.908 176.786 177.584 0.183 0.000 1.138 56 A CA -0.553 51.588 52.037 0.173 0.000 0.790 56 A CB 0.490 19.580 19.000 0.150 0.000 1.206 56 A HN 0.510 nan 8.150 nan 0.000 0.470 57 L N 1.464 122.825 121.223 0.229 0.000 2.330 57 L HA 0.613 4.954 4.340 0.001 0.000 0.271 57 L C -0.914 176.112 176.870 0.259 0.000 1.013 57 L CA -0.886 54.069 54.840 0.192 0.000 0.816 57 L CB 1.830 43.980 42.059 0.151 0.000 1.287 57 L HN 0.778 nan 8.230 nan 0.000 0.435 58 Y N 0.683 120.956 120.300 -0.045 0.000 2.406 58 Y HA 0.528 5.078 4.550 0.001 0.000 0.340 58 Y C -1.170 174.538 175.900 -0.320 0.000 0.975 58 Y CA -0.684 57.239 58.100 -0.294 0.000 1.056 58 Y CB 1.302 39.599 38.460 -0.271 0.000 1.210 58 Y HN 0.508 nan 8.280 nan 0.000 0.448 59 H N 4.855 123.221 119.070 -1.174 0.000 2.538 59 H HA 0.503 5.060 4.556 0.001 0.000 0.353 59 H C -1.933 172.604 175.328 -1.318 0.000 1.109 59 H CA -0.743 54.645 56.048 -1.101 0.000 1.192 59 H CB 1.790 30.739 29.762 -1.356 0.000 1.555 59 H HN 0.621 nan 8.280 nan 0.000 0.518 60 Y N 1.770 121.387 120.300 -1.137 0.000 2.362 60 Y HA 0.197 4.747 4.550 0.001 0.000 0.326 60 Y C -1.484 173.782 175.900 -1.056 0.000 1.083 60 Y CA -0.979 56.571 58.100 -0.917 0.000 1.073 60 Y CB 1.518 39.562 38.460 -0.694 0.000 1.211 60 Y HN 0.638 nan 8.280 nan 0.000 0.433 61 D N 8.505 128.179 120.400 -1.209 0.000 2.347 61 D HA 0.250 4.890 4.640 0.001 0.000 0.235 61 D C -1.943 173.760 176.300 -0.994 0.000 1.149 61 D CA -2.168 51.259 54.000 -0.955 0.000 0.850 61 D CB 2.064 42.619 40.800 -0.408 0.000 1.061 61 D HN 0.377 nan 8.370 nan 0.000 0.487 62 P HA -0.083 nan 4.420 nan 0.000 0.226 62 P C 0.806 177.958 177.300 -0.246 0.000 1.153 62 P CA 0.518 63.371 63.100 -0.412 0.000 0.777 62 P CB 0.705 32.346 31.700 -0.098 0.000 0.794 63 K N -0.222 120.046 120.400 -0.219 0.000 2.141 63 K HA 0.038 4.358 4.320 0.001 0.000 0.202 63 K C 2.145 178.668 176.600 -0.129 0.000 1.045 63 K CA 1.838 58.053 56.287 -0.121 0.000 0.971 63 K CB -1.458 31.002 32.500 -0.067 0.000 0.795 63 K HN 0.242 nan 8.250 nan 0.000 0.459 64 T N -1.090 113.366 114.554 -0.164 0.000 3.067 64 T HA -0.004 4.347 4.350 0.001 0.000 0.261 64 T C 0.718 175.328 174.700 -0.150 0.000 1.110 64 T CA 0.363 62.390 62.100 -0.122 0.000 1.113 64 T CB 0.028 68.845 68.868 -0.085 0.000 0.917 64 T HN 0.280 nan 8.240 nan 0.000 0.499 65 Q N 0.041 119.655 119.800 -0.309 0.000 2.374 65 Q HA -0.177 4.164 4.340 0.001 0.000 0.218 65 Q C -0.487 175.395 176.000 -0.196 0.000 0.691 65 Q CA 0.887 56.509 55.803 -0.302 0.000 1.340 65 Q CB -2.226 26.508 28.738 -0.006 0.000 1.498 65 Q HN 0.686 nan 8.270 nan 0.000 0.739 66 D N 0.802 121.085 120.400 -0.195 0.000 2.493 66 D HA 0.146 4.786 4.640 0.001 0.000 0.240 66 D C -0.559 175.714 176.300 -0.046 0.000 1.142 66 D CA 1.147 55.125 54.000 -0.037 0.000 0.872 66 D CB 0.685 41.504 40.800 0.031 0.000 1.173 66 D HN 0.035 nan 8.370 nan 0.000 0.467 67 T N 3.869 118.494 114.554 0.118 0.000 2.916 67 T HA 0.608 4.958 4.350 0.001 0.000 0.298 67 T C -1.001 173.807 174.700 0.180 0.000 1.031 67 T CA -0.652 61.483 62.100 0.059 0.000 0.993 67 T CB 0.544 69.540 68.868 0.213 0.000 1.045 67 T HN 0.336 nan 8.240 nan 0.000 0.454 68 F N 0.142 120.039 119.950 -0.087 0.000 2.665 68 F HA 0.767 5.294 4.527 0.001 0.000 0.308 68 F C -2.004 173.772 175.800 -0.039 0.000 1.112 68 F CA -1.649 56.353 58.000 0.004 0.000 0.972 68 F CB 0.839 39.832 39.000 -0.011 0.000 1.295 68 F HN 0.438 nan 8.300 nan 0.000 0.440 69 Y N 0.363 120.848 120.300 0.307 0.000 2.487 69 Y HA 0.655 5.206 4.550 0.001 0.000 0.337 69 Y C -0.762 175.306 175.900 0.279 0.000 1.076 69 Y CA -0.473 57.790 58.100 0.271 0.000 1.115 69 Y CB 2.097 40.697 38.460 0.233 0.000 1.235 69 Y HN 0.665 nan 8.280 nan 0.000 0.468 70 D N 0.084 120.735 120.400 0.419 0.000 2.661 70 D HA 0.654 5.295 4.640 0.001 0.000 0.228 70 D C -1.575 174.906 176.300 0.301 0.000 1.183 70 D CA -0.493 53.711 54.000 0.341 0.000 0.844 70 D CB 2.534 43.510 40.800 0.295 0.000 1.555 70 D HN 0.137 nan 8.370 nan 0.000 0.453 71 V N 0.996 121.075 119.914 0.276 0.000 2.656 71 V HA 0.789 4.909 4.120 0.001 0.000 0.307 71 V C -0.721 175.519 176.094 0.243 0.000 1.051 71 V CA -0.474 61.959 62.300 0.222 0.000 0.893 71 V CB 1.822 33.740 31.823 0.158 0.000 0.999 71 V HN 0.576 nan 8.190 nan 0.000 0.426 72 S N 2.847 118.676 115.700 0.215 0.000 2.546 72 S HA 0.519 4.990 4.470 0.001 0.000 0.274 72 S C -1.216 173.439 174.600 0.091 0.000 1.121 72 S CA -0.614 57.692 58.200 0.176 0.000 0.887 72 S CB 2.096 65.424 63.200 0.213 0.000 1.094 72 S HN 0.747 nan 8.310 nan 0.000 0.474 73 E N 2.533 122.763 120.200 0.049 0.000 2.229 73 E HA 0.333 4.683 4.350 0.001 0.000 0.283 73 E C -1.158 175.433 176.600 -0.016 0.000 1.030 73 E CA -0.436 55.968 56.400 0.007 0.000 0.836 73 E CB 0.855 30.556 29.700 0.001 0.000 1.068 73 E HN 0.547 nan 8.360 nan 0.000 0.401 74 L N 4.462 125.656 121.223 -0.049 0.000 2.312 74 L HA 0.159 4.500 4.340 0.001 0.000 0.281 74 L C 0.384 177.257 176.870 0.005 0.000 1.070 74 L CA -0.143 54.670 54.840 -0.046 0.000 0.805 74 L CB 1.129 43.098 42.059 -0.150 0.000 1.174 74 L HN 0.338 nan 8.230 nan 0.000 0.434 75 Q N 2.131 121.967 119.800 0.061 0.000 2.235 75 Q HA 0.512 4.852 4.340 0.001 0.000 0.256 75 Q C -0.846 175.260 176.000 0.175 0.000 0.951 75 Q CA -0.730 55.117 55.803 0.074 0.000 0.890 75 Q CB 2.242 30.988 28.738 0.014 0.000 1.279 75 Q HN 0.307 nan 8.270 nan 0.000 0.444 76 V N 3.117 123.113 119.914 0.136 0.000 2.432 76 V HA 0.105 4.226 4.120 0.001 0.000 0.275 76 V C 0.955 177.042 176.094 -0.011 0.000 1.043 76 V CA -0.252 62.112 62.300 0.107 0.000 0.925 76 V CB 1.136 33.028 31.823 0.115 0.000 0.985 76 V HN 0.679 nan 8.190 nan 0.000 0.466 77 E N 2.528 122.670 120.200 -0.097 0.000 2.201 77 E HA 0.136 4.487 4.350 0.001 0.000 0.193 77 E C 0.700 177.243 176.600 -0.095 0.000 0.957 77 E CA 0.785 57.133 56.400 -0.086 0.000 0.858 77 E CB 0.610 30.260 29.700 -0.083 0.000 0.816 77 E HN 0.822 nan 8.360 nan 0.000 0.475 78 S N -0.593 115.013 115.700 -0.156 0.000 2.636 78 S HA 0.327 4.798 4.470 0.001 0.000 0.266 78 S C -0.955 173.557 174.600 -0.146 0.000 1.147 78 S CA -1.031 57.105 58.200 -0.108 0.000 0.815 78 S CB 1.016 64.168 63.200 -0.081 0.000 1.119 78 S HN 0.032 nan 8.310 nan 0.000 0.470 79 L N 2.216 123.419 121.223 -0.032 0.000 2.534 79 L HA 0.528 4.869 4.340 0.001 0.000 0.271 79 L C 1.386 178.253 176.870 -0.005 0.000 1.178 79 L CA 2.343 57.227 54.840 0.073 0.000 0.907 79 L CB -0.445 41.714 42.059 0.167 0.000 1.164 79 L HN 1.712 nan 8.230 nan 0.000 0.482 80 G N 3.169 111.962 108.800 -0.012 0.000 2.179 80 G HA2 -0.271 3.690 3.960 0.001 0.000 0.260 80 G HA3 -0.271 3.690 3.960 0.001 0.000 0.260 80 G C 0.347 174.955 174.900 -0.488 0.000 0.977 80 G CA 0.401 45.273 45.100 -0.381 0.000 0.641 80 G HN 0.596 nan 8.290 nan 0.000 0.533 81 K N -0.224 119.717 120.400 -0.766 0.000 2.507 81 K HA 0.627 4.947 4.320 0.001 0.000 0.252 81 K C -1.244 174.897 176.600 -0.764 0.000 0.943 81 K CA -0.649 55.318 56.287 -0.533 0.000 0.808 81 K CB 1.567 33.911 32.500 -0.261 0.000 1.142 81 K HN 0.202 nan 8.250 nan 0.000 0.426 82 Y N -0.323 120.069 120.300 0.153 0.000 2.576 82 Y HA 0.415 4.966 4.550 0.002 0.000 0.346 82 Y C 0.113 176.084 175.900 0.118 0.000 1.018 82 Y CA -0.976 57.206 58.100 0.136 0.000 1.050 82 Y CB 2.437 41.010 38.460 0.188 0.000 1.280 82 Y HN 0.307 nan 8.280 nan 0.000 0.474 83 T N 1.799 116.469 114.554 0.193 0.000 2.824 83 T HA 0.763 5.113 4.350 0.001 0.000 0.282 83 T C -0.937 173.766 174.700 0.005 0.000 0.993 83 T CA -0.739 61.420 62.100 0.099 0.000 0.967 83 T CB 1.104 69.975 68.868 0.004 0.000 0.960 83 T HN 0.730 nan 8.240 nan 0.000 0.441 84 A N 3.795 126.543 122.820 -0.120 0.000 2.363 84 A HA 0.574 4.895 4.320 0.001 0.000 0.296 84 A C -0.193 177.368 177.584 -0.038 0.000 1.237 84 A CA -0.879 51.001 52.037 -0.262 0.000 0.773 84 A CB 0.488 18.927 19.000 -0.935 0.000 1.153 84 A HN 0.730 nan 8.150 nan 0.000 0.473 85 N N 2.706 121.428 118.700 0.036 0.000 2.411 85 N HA 0.413 5.153 4.740 0.001 0.000 0.259 85 N C -0.777 174.785 175.510 0.086 0.000 1.103 85 N CA 0.337 53.410 53.050 0.040 0.000 0.954 85 N CB 0.700 39.169 38.487 -0.031 0.000 1.085 85 N HN 0.612 nan 8.380 nan 0.000 0.485 86 F N 0.579 120.631 119.950 0.170 0.000 2.432 86 F HA 0.573 5.101 4.527 0.000 0.000 0.329 86 F C 0.331 176.218 175.800 0.143 0.000 1.076 86 F CA -1.240 56.880 58.000 0.201 0.000 1.018 86 F CB 0.886 40.072 39.000 0.310 0.000 1.201 86 F HN 0.196 nan 8.300 nan 0.000 0.489 87 K N 1.849 122.448 120.400 0.332 0.000 2.324 87 K HA 0.430 4.751 4.320 0.001 0.000 0.253 87 K C -1.328 175.451 176.600 0.298 0.000 0.932 87 K CA -1.032 55.396 56.287 0.236 0.000 0.799 87 K CB 2.357 34.935 32.500 0.130 0.000 1.154 87 K HN 0.798 nan 8.250 nan 0.000 0.425 88 K N 2.846 123.408 120.400 0.271 0.000 2.322 88 K HA 0.179 4.499 4.320 0.001 0.000 0.283 88 K C -0.431 176.290 176.600 0.201 0.000 1.042 88 K CA -0.594 55.842 56.287 0.248 0.000 0.958 88 K CB 0.818 33.430 32.500 0.186 0.000 0.984 88 K HN 0.620 nan 8.250 nan 0.000 0.473 89 V N 0.434 120.486 119.914 0.230 0.000 3.040 89 V HA 0.432 4.553 4.120 0.001 0.000 0.312 89 V C -0.651 175.564 176.094 0.202 0.000 1.115 89 V CA -1.170 61.236 62.300 0.177 0.000 0.998 89 V CB 1.625 33.532 31.823 0.141 0.000 1.042 89 V HN 0.927 nan 8.190 nan 0.000 0.433 90 D N 1.448 121.925 120.400 0.127 0.000 2.414 90 D HA 0.154 4.795 4.640 0.001 0.000 0.251 90 D C 1.100 177.367 176.300 -0.055 0.000 1.252 90 D CA 0.003 54.069 54.000 0.110 0.000 0.999 90 D CB 0.602 41.448 40.800 0.077 0.000 1.093 90 D HN 0.843 nan 8.370 nan 0.000 0.515 91 K N -0.424 119.861 120.400 -0.193 0.000 2.280 91 K HA -0.145 4.175 4.320 0.001 0.000 0.202 91 K C 0.644 177.047 176.600 -0.329 0.000 1.047 91 K CA 1.226 57.157 56.287 -0.593 0.000 0.942 91 K CB -0.524 31.700 32.500 -0.460 0.000 0.739 91 K HN 0.397 nan 8.250 nan 0.000 0.457 92 N N 0.087 118.695 118.700 -0.153 0.000 2.336 92 N HA 0.082 4.822 4.740 0.001 0.000 0.189 92 N C 0.291 175.767 175.510 -0.056 0.000 1.113 92 N CA 0.172 53.168 53.050 -0.090 0.000 0.858 92 N CB 0.823 39.280 38.487 -0.049 0.000 0.970 92 N HN 0.491 nan 8.380 nan 0.000 0.471 93 G N 0.835 109.607 108.800 -0.048 0.000 2.176 93 G HA2 -0.242 3.718 3.960 0.001 0.000 0.253 93 G HA3 -0.242 3.718 3.960 0.001 0.000 0.253 93 G C -0.385 174.529 174.900 0.023 0.000 0.979 93 G CA -0.527 44.572 45.100 -0.002 0.000 0.641 93 G HN 0.282 nan 8.290 nan 0.000 0.530 94 N N 0.592 119.305 118.700 0.022 0.000 2.497 94 N HA 0.327 5.068 4.740 0.001 0.000 0.268 94 N C 0.552 176.093 175.510 0.053 0.000 1.171 94 N CA 0.033 53.103 53.050 0.033 0.000 0.948 94 N CB 1.809 40.313 38.487 0.028 0.000 1.069 94 N HN 0.112 nan 8.380 nan 0.000 0.460 95 V N 3.314 123.260 119.914 0.052 0.000 2.521 95 V HA 0.012 4.132 4.120 0.001 0.000 0.286 95 V C 1.472 177.604 176.094 0.064 0.000 1.034 95 V CA 0.312 62.650 62.300 0.064 0.000 1.045 95 V CB 0.702 32.557 31.823 0.053 0.000 0.974 95 V HN 0.645 nan 8.190 nan 0.000 0.480 96 K N 3.257 123.706 120.400 0.081 0.000 2.262 96 K HA 0.281 4.602 4.320 0.001 0.000 0.200 96 K C -0.299 176.339 176.600 0.063 0.000 1.058 96 K CA 0.507 56.838 56.287 0.074 0.000 0.974 96 K CB 0.754 33.310 32.500 0.092 0.000 0.910 96 K HN 0.483 nan 8.250 nan 0.000 0.484 97 V N 1.737 121.696 119.914 0.075 0.000 2.524 97 V HA 0.375 4.495 4.120 0.001 0.000 0.297 97 V C -0.529 175.601 176.094 0.059 0.000 1.035 97 V CA -1.222 61.114 62.300 0.060 0.000 0.867 97 V CB 1.285 33.148 31.823 0.065 0.000 1.004 97 V HN 0.242 nan 8.190 nan 0.000 0.426 98 A N 4.257 127.097 122.820 0.032 0.000 2.406 98 A HA 0.577 4.897 4.320 0.001 0.000 0.243 98 A C 0.358 177.936 177.584 -0.010 0.000 1.082 98 A CA -0.165 51.884 52.037 0.019 0.000 0.786 98 A CB 0.371 19.376 19.000 0.008 0.000 1.029 98 A HN 0.807 nan 8.150 nan 0.000 0.495 99 V N 1.009 120.912 119.914 -0.018 0.000 2.720 99 V HA 0.343 4.464 4.120 0.001 0.000 0.307 99 V C 0.876 176.924 176.094 -0.077 0.000 1.071 99 V CA 1.297 63.556 62.300 -0.067 0.000 1.199 99 V CB 0.627 32.427 31.823 -0.038 0.000 0.900 99 V HN 1.068 nan 8.190 nan 0.000 0.494 100 T N 3.527 118.008 114.554 -0.123 0.000 2.932 100 T HA 0.620 4.971 4.350 0.001 0.000 0.318 100 T C -0.356 174.293 174.700 -0.085 0.000 1.265 100 T CA 0.029 62.078 62.100 -0.085 0.000 1.036 100 T CB 1.360 70.188 68.868 -0.067 0.000 1.209 100 T HN 1.209 nan 8.240 nan 0.000 0.484 101 A N 1.448 124.239 122.820 -0.047 0.000 2.584 101 A HA 0.473 4.794 4.320 0.001 0.000 0.239 101 A C 1.680 179.272 177.584 0.013 0.000 1.043 101 A CA 1.120 53.144 52.037 -0.023 0.000 0.756 101 A CB -1.146 17.841 19.000 -0.022 0.000 0.963 101 A HN 2.300 nan 8.150 nan 0.000 0.511 102 G N 1.903 110.758 108.800 0.092 0.000 2.199 102 G HA2 -0.243 3.718 3.960 0.001 0.000 0.254 102 G HA3 -0.243 3.718 3.960 0.001 0.000 0.254 102 G C 0.121 175.098 174.900 0.129 0.000 0.982 102 G CA 0.408 45.605 45.100 0.162 0.000 0.632 102 G HN 0.881 nan 8.290 nan 0.000 0.529 103 N N 0.786 119.476 118.700 -0.016 0.000 2.589 103 N HA 0.606 5.346 4.740 0.001 0.000 0.232 103 N C -0.542 174.805 175.510 -0.270 0.000 1.015 103 N CA -0.149 52.728 53.050 -0.288 0.000 0.931 103 N CB 0.383 38.429 38.487 -0.735 0.000 1.150 103 N HN 0.723 nan 8.380 nan 0.000 0.512 104 Y N -0.067 120.316 120.300 0.139 0.000 2.609 104 Y HA 0.638 5.188 4.550 0.000 0.000 0.336 104 Y C -1.510 174.748 175.900 0.596 0.000 1.129 104 Y CA -1.672 56.605 58.100 0.294 0.000 1.040 104 Y CB 0.657 39.158 38.460 0.068 0.000 1.310 104 Y HN 0.265 nan 8.280 nan 0.000 0.460 105 Y N -0.441 120.157 120.300 0.497 0.000 2.524 105 Y HA 0.833 5.384 4.550 0.001 0.000 0.344 105 Y C -0.280 175.892 175.900 0.453 0.000 1.012 105 Y CA -0.971 57.328 58.100 0.331 0.000 1.068 105 Y CB 1.481 40.073 38.460 0.221 0.000 1.249 105 Y HN 0.879 nan 8.280 nan 0.000 0.468 106 T N -0.055 114.802 114.554 0.504 0.000 2.934 106 T HA 0.650 5.000 4.350 0.001 0.000 0.283 106 T C -1.349 173.682 174.700 0.553 0.000 1.005 106 T CA -0.458 61.903 62.100 0.435 0.000 1.041 106 T CB 1.331 70.424 68.868 0.374 0.000 1.042 106 T HN 0.713 nan 8.240 nan 0.000 0.505 107 F N 0.843 120.980 119.950 0.311 0.000 2.653 107 F HA 0.493 5.021 4.527 0.001 0.000 0.327 107 F C -0.961 174.981 175.800 0.237 0.000 1.195 107 F CA -0.321 57.875 58.000 0.327 0.000 0.993 107 F CB 1.982 41.251 39.000 0.448 0.000 1.259 107 F HN 0.790 nan 8.300 nan 0.000 0.478 108 T N 5.554 119.999 114.554 -0.183 0.000 2.841 108 T HA 0.446 4.797 4.350 0.001 0.000 0.285 108 T C -1.002 173.442 174.700 -0.426 0.000 0.991 108 T CA -0.579 61.400 62.100 -0.201 0.000 0.966 108 T CB 1.687 70.490 68.868 -0.107 0.000 0.962 108 T HN 0.272 nan 8.240 nan 0.000 0.438 109 V N 5.563 125.177 119.914 -0.500 0.000 2.353 109 V HA 0.174 4.295 4.120 0.001 0.000 0.264 109 V C 1.169 177.012 176.094 -0.420 0.000 1.049 109 V CA -0.124 61.800 62.300 -0.627 0.000 0.896 109 V CB 0.332 31.506 31.823 -1.080 0.000 1.025 109 V HN 0.966 nan 8.190 nan 0.000 0.475 110 M N 3.948 123.425 119.600 -0.205 0.000 2.349 110 M HA 0.130 4.610 4.480 0.001 0.000 0.266 110 M C 0.259 176.592 176.300 0.054 0.000 1.076 110 M CA 1.396 56.665 55.300 -0.052 0.000 1.126 110 M CB 0.224 32.850 32.600 0.044 0.000 1.392 110 M HN 0.679 nan 8.290 nan 0.000 0.440 111 Y N -0.419 119.828 120.300 -0.087 0.000 2.521 111 Y HA 0.620 5.170 4.550 0.000 0.000 0.332 111 Y C -2.077 173.828 175.900 0.009 0.000 1.121 111 Y CA -1.428 56.662 58.100 -0.016 0.000 1.037 111 Y CB 1.147 39.597 38.460 -0.017 0.000 1.330 111 Y HN -0.083 nan 8.280 nan 0.000 0.452 112 A N 4.591 126.854 122.820 -0.928 0.000 2.589 112 A HA 0.693 5.013 4.320 0.001 0.000 0.296 112 A C -1.809 175.438 177.584 -0.562 0.000 1.062 112 A CA -0.135 51.491 52.037 -0.684 0.000 0.686 112 A CB 1.513 20.517 19.000 0.008 0.000 1.282 112 A HN 0.919 nan 8.150 nan 0.000 0.404 113 D N -0.507 119.732 120.400 -0.268 0.000 2.837 113 D HA 0.288 4.929 4.640 0.001 0.000 0.294 113 D C -0.317 176.081 176.300 0.163 0.000 1.158 113 D CA -0.265 53.740 54.000 0.009 0.000 1.073 113 D CB 0.006 40.854 40.800 0.080 0.000 1.419 113 D HN 0.275 nan 8.370 nan 0.000 0.584 114 D N -0.559 119.914 120.400 0.122 0.000 2.219 114 D HA -0.053 4.588 4.640 0.001 0.000 0.205 114 D C 1.014 177.358 176.300 0.073 0.000 0.970 114 D CA 1.161 55.213 54.000 0.087 0.000 0.851 114 D CB 0.243 41.061 40.800 0.029 0.000 0.943 114 D HN 0.224 nan 8.370 nan 0.000 0.488 115 S N -0.679 115.114 115.700 0.155 0.000 2.520 115 S HA 0.071 4.541 4.470 0.001 0.000 0.219 115 S C 0.715 175.540 174.600 0.375 0.000 1.028 115 S CA -0.359 57.930 58.200 0.148 0.000 0.921 115 S CB 0.915 64.178 63.200 0.105 0.000 0.844 115 S HN 0.262 nan 8.310 nan 0.000 0.495 116 S N 0.419 116.407 115.700 0.479 0.000 2.618 116 S HA 0.927 5.397 4.470 0.001 0.000 0.277 116 S C -0.971 173.753 174.600 0.207 0.000 1.138 116 S CA -0.588 57.874 58.200 0.437 0.000 0.844 116 S CB 2.065 65.477 63.200 0.354 0.000 1.127 116 S HN 0.421 nan 8.310 nan 0.000 0.474 117 A N 0.313 123.179 122.820 0.076 0.000 2.612 117 A HA 0.787 5.107 4.320 0.001 0.000 0.293 117 A C -2.089 175.551 177.584 0.094 0.000 1.075 117 A CA -0.689 51.281 52.037 -0.111 0.000 0.680 117 A CB 1.434 20.130 19.000 -0.507 0.000 1.279 117 A HN 1.516 nan 8.150 nan 0.000 0.411 118 L N 1.784 123.094 121.223 0.144 0.000 2.349 118 L HA 0.859 5.199 4.340 0.001 0.000 0.278 118 L C -0.946 175.929 176.870 0.009 0.000 0.996 118 L CA -0.479 54.442 54.840 0.135 0.000 0.825 118 L CB 1.260 43.433 42.059 0.190 0.000 1.243 118 L HN 0.862 nan 8.230 nan 0.000 0.412 119 I N 1.427 121.989 120.570 -0.015 0.000 2.846 119 I HA 0.608 4.779 4.170 0.001 0.000 0.307 119 I C -1.016 175.078 176.117 -0.038 0.000 1.053 119 I CA -0.306 60.869 61.300 -0.208 0.000 1.050 119 I CB 1.862 39.522 38.000 -0.566 0.000 1.239 119 I HN 0.683 nan 8.210 nan 0.000 0.439 120 H N 2.150 121.061 119.070 -0.264 0.000 2.524 120 H HA 0.691 5.248 4.556 0.001 0.000 0.353 120 H C -1.557 173.598 175.328 -0.288 0.000 1.136 120 H CA -0.350 55.512 56.048 -0.310 0.000 1.193 120 H CB 1.997 31.583 29.762 -0.293 0.000 1.558 120 H HN 0.886 nan 8.280 nan 0.000 0.515 121 T N 3.416 117.496 114.554 -0.790 0.000 2.933 121 T HA 0.350 4.700 4.350 0.001 0.000 0.305 121 T C -1.501 172.886 174.700 -0.521 0.000 1.092 121 T CA -0.500 61.380 62.100 -0.368 0.000 1.008 121 T CB 0.515 69.366 68.868 -0.028 0.000 1.102 121 T HN 0.680 nan 8.240 nan 0.000 0.469 122 c N 6.285 124.797 118.600 -0.147 0.000 2.340 122 c HA 0.819 5.389 4.570 0.001 0.000 0.323 122 c C -0.598 173.441 174.090 -0.084 0.000 1.260 122 c CA -0.851 55.397 56.329 -0.135 0.000 1.464 122 c CB -0.526 41.999 42.510 0.025 0.000 2.156 122 c HN 0.924 nan 8.230 nan 0.000 0.476 123 L N 7.380 128.478 121.223 -0.209 0.000 2.289 123 L HA 0.589 4.929 4.340 0.001 0.000 0.285 123 L C -0.414 176.229 176.870 -0.377 0.000 1.049 123 L CA 0.465 55.211 54.840 -0.158 0.000 0.804 123 L CB 0.522 42.492 42.059 -0.149 0.000 1.195 123 L HN 0.682 nan 8.230 nan 0.000 0.428 124 H N 5.504 124.461 119.070 -0.190 0.000 2.539 124 H HA 0.382 4.939 4.556 0.000 0.000 0.332 124 H C -0.930 174.369 175.328 -0.049 0.000 1.031 124 H CA -0.669 55.233 56.048 -0.243 0.000 1.206 124 H CB 1.685 31.052 29.762 -0.658 0.000 1.446 124 H HN 0.506 nan 8.280 nan 0.000 0.496 125 K N 2.936 123.395 120.400 0.098 0.000 2.761 125 K HA 0.329 4.650 4.320 0.001 0.000 0.257 125 K C 0.401 177.041 176.600 0.068 0.000 1.053 125 K CA 0.112 56.484 56.287 0.140 0.000 1.035 125 K CB 0.731 33.338 32.500 0.178 0.000 1.267 125 K HN 0.933 nan 8.250 nan 0.000 0.505 126 G N 3.667 112.503 108.800 0.060 0.000 2.583 126 G HA2 -0.402 3.559 3.960 0.001 0.000 0.292 126 G HA3 -0.402 3.559 3.960 0.001 0.000 0.292 126 G C -0.018 174.904 174.900 0.037 0.000 1.203 126 G CA 0.569 45.691 45.100 0.037 0.000 0.987 126 G HN 0.809 nan 8.290 nan 0.000 0.554 127 N N 0.768 119.480 118.700 0.021 0.000 2.320 127 N HA 0.289 5.030 4.740 0.001 0.000 0.237 127 N C 0.240 175.753 175.510 0.004 0.000 1.129 127 N CA 0.263 53.324 53.050 0.017 0.000 0.854 127 N CB 0.401 38.895 38.487 0.012 0.000 1.083 127 N HN 0.741 nan 8.380 nan 0.000 0.504 128 K N 0.106 120.505 120.400 -0.003 0.000 2.237 128 K HA 0.106 4.426 4.320 0.001 0.000 0.270 128 K C -0.787 175.795 176.600 -0.031 0.000 1.015 128 K CA -0.311 55.961 56.287 -0.025 0.000 0.949 128 K CB 0.574 33.049 32.500 -0.040 0.000 0.976 128 K HN 0.080 nan 8.250 nan 0.000 0.472 129 D N 3.320 123.696 120.400 -0.040 0.000 2.454 129 D HA 0.187 4.828 4.640 0.001 0.000 0.225 129 D C -0.982 175.274 176.300 -0.074 0.000 1.081 129 D CA -0.282 53.690 54.000 -0.047 0.000 0.864 129 D CB 0.353 41.135 40.800 -0.030 0.000 1.040 129 D HN 0.173 nan 8.370 nan 0.000 0.517 130 L N 2.409 123.565 121.223 -0.112 0.000 2.322 130 L HA 0.821 5.162 4.340 0.001 0.000 0.269 130 L C 0.937 177.718 176.870 -0.149 0.000 1.012 130 L CA -0.824 53.931 54.840 -0.141 0.000 0.815 130 L CB 1.806 43.755 42.059 -0.183 0.000 1.295 130 L HN 0.456 nan 8.230 nan 0.000 0.438 131 G N 0.175 108.890 108.800 -0.140 0.000 3.042 131 G HA2 0.447 4.407 3.960 0.001 0.000 0.278 131 G HA3 0.447 4.407 3.960 0.001 0.000 0.278 131 G C -1.400 173.407 174.900 -0.154 0.000 1.371 131 G CA -0.584 44.445 45.100 -0.118 0.000 1.009 131 G HN 0.561 nan 8.290 nan 0.000 0.523 132 D N -0.675 119.651 120.400 -0.122 0.000 2.443 132 D HA 0.360 5.000 4.640 0.001 0.000 0.239 132 D C -0.293 175.825 176.300 -0.303 0.000 1.136 132 D CA 0.441 54.308 54.000 -0.222 0.000 0.879 132 D CB 1.507 42.270 40.800 -0.061 0.000 1.195 132 D HN 0.217 nan 8.370 nan 0.000 0.443 133 L N 3.114 124.032 121.223 -0.508 0.000 2.406 133 L HA 0.406 4.747 4.340 0.001 0.000 0.272 133 L C -1.880 174.724 176.870 -0.443 0.000 0.980 133 L CA -0.674 53.959 54.840 -0.344 0.000 0.831 133 L CB 0.935 42.841 42.059 -0.254 0.000 1.253 133 L HN 0.334 nan 8.230 nan 0.000 0.406 134 Y N 3.460 123.704 120.300 -0.093 0.000 2.387 134 Y HA 0.825 5.375 4.550 0.000 0.000 0.330 134 Y C 0.317 176.294 175.900 0.128 0.000 1.133 134 Y CA -0.371 57.745 58.100 0.027 0.000 1.152 134 Y CB 2.092 40.615 38.460 0.105 0.000 1.215 134 Y HN 0.742 nan 8.280 nan 0.000 0.466 135 A N 1.876 124.911 122.820 0.358 0.000 2.398 135 A HA 0.695 5.016 4.320 0.001 0.000 0.301 135 A C -1.613 176.178 177.584 0.345 0.000 1.041 135 A CA -0.710 51.545 52.037 0.363 0.000 0.711 135 A CB 0.911 20.037 19.000 0.210 0.000 1.240 135 A HN 0.501 nan 8.150 nan 0.000 0.420 136 V N 3.628 123.775 119.914 0.388 0.000 2.461 136 V HA 0.380 4.501 4.120 0.001 0.000 0.275 136 V C -0.021 176.212 176.094 0.232 0.000 1.047 136 V CA 0.039 62.488 62.300 0.249 0.000 0.955 136 V CB 0.807 32.759 31.823 0.215 0.000 0.988 136 V HN 0.720 nan 8.190 nan 0.000 0.471 137 L N 4.859 126.186 121.223 0.173 0.000 2.330 137 L HA 0.689 5.029 4.340 0.001 0.000 0.271 137 L C -0.090 176.985 176.870 0.341 0.000 1.013 137 L CA -0.550 54.423 54.840 0.221 0.000 0.816 137 L CB 1.865 43.936 42.059 0.021 0.000 1.287 137 L HN 0.584 nan 8.230 nan 0.000 0.435 138 N N 0.262 119.241 118.700 0.465 0.000 2.329 138 N HA 0.309 5.049 4.740 0.001 0.000 0.282 138 N C 0.064 175.831 175.510 0.428 0.000 1.198 138 N CA -0.627 52.700 53.050 0.461 0.000 0.790 138 N CB 2.561 41.217 38.487 0.280 0.000 1.579 138 N HN 0.503 nan 8.380 nan 0.000 0.475 139 R N 0.411 121.019 120.500 0.180 0.000 2.189 139 R HA 0.023 4.363 4.340 0.001 0.000 0.218 139 R C 0.218 176.613 176.300 0.157 0.000 1.074 139 R CA 0.639 56.703 56.100 -0.060 0.000 0.991 139 R CB -0.795 29.353 30.300 -0.252 0.000 0.883 139 R HN 0.474 nan 8.270 nan 0.000 0.457 140 N N 1.524 120.319 118.700 0.159 0.000 2.424 140 N HA 0.014 4.755 4.740 0.001 0.000 0.271 140 N C 0.718 176.231 175.510 0.005 0.000 0.985 140 N CA -0.105 52.987 53.050 0.070 0.000 0.921 140 N CB 1.485 39.992 38.487 0.033 0.000 1.149 140 N HN 0.063 nan 8.380 nan 0.000 0.492 141 K N 1.997 122.199 120.400 -0.330 0.000 2.360 141 K HA -0.047 4.273 4.320 0.001 0.000 0.201 141 K C -0.248 176.283 176.600 -0.116 0.000 1.046 141 K CA 1.200 57.190 56.287 -0.495 0.000 0.945 141 K CB 0.295 32.190 32.500 -1.008 0.000 0.750 141 K HN 0.339 nan 8.250 nan 0.000 0.464 142 D N 1.007 121.369 120.400 -0.063 0.000 2.369 142 D HA 0.118 4.758 4.640 0.001 0.000 0.211 142 D C -0.117 176.203 176.300 0.034 0.000 1.077 142 D CA 0.114 54.114 54.000 -0.000 0.000 0.842 142 D CB 0.629 41.422 40.800 -0.010 0.000 0.947 142 D HN 0.352 nan 8.370 nan 0.000 0.509 143 A N 1.138 123.987 122.820 0.049 0.000 2.454 143 A HA 0.504 4.824 4.320 0.001 0.000 0.260 143 A C 0.633 178.263 177.584 0.077 0.000 1.106 143 A CA -0.307 51.767 52.037 0.062 0.000 0.780 143 A CB 0.339 19.385 19.000 0.077 0.000 1.044 143 A HN 0.152 nan 8.150 nan 0.000 0.498 144 A N 2.446 125.303 122.820 0.061 0.000 2.445 144 A HA 0.532 4.852 4.320 0.001 0.000 0.242 144 A C 0.936 178.542 177.584 0.037 0.000 1.075 144 A CA 0.225 52.302 52.037 0.065 0.000 0.777 144 A CB -0.132 18.898 19.000 0.050 0.000 1.013 144 A HN 2.172 nan 8.150 nan 0.000 0.493 145 A N 2.141 124.970 122.820 0.014 0.000 2.524 145 A HA 0.504 4.825 4.320 0.001 0.000 0.250 145 A C 0.963 178.449 177.584 -0.164 0.000 1.078 145 A CA 0.375 52.339 52.037 -0.122 0.000 0.761 145 A CB -0.500 18.268 19.000 -0.386 0.000 1.012 145 A HN 1.598 nan 8.150 nan 0.000 0.500 146 G N 0.835 109.562 108.800 -0.122 0.000 2.557 146 G HA2 0.365 4.326 3.960 0.001 0.000 0.292 146 G HA3 0.365 4.326 3.960 0.001 0.000 0.292 146 G C 0.271 175.066 174.900 -0.174 0.000 1.237 146 G CA -0.199 44.837 45.100 -0.107 0.000 0.978 146 G HN 0.632 nan 8.290 nan 0.000 0.498 147 D N -0.481 119.840 120.400 -0.131 0.000 2.144 147 D HA -0.079 4.562 4.640 0.001 0.000 0.199 147 D C 2.338 178.522 176.300 -0.193 0.000 0.984 147 D CA 0.937 54.846 54.000 -0.153 0.000 0.834 147 D CB 0.152 40.893 40.800 -0.097 0.000 0.955 147 D HN 0.405 nan 8.370 nan 0.000 0.465 148 K N 0.363 120.666 120.400 -0.161 0.000 2.002 148 K HA -0.091 4.230 4.320 0.001 0.000 0.209 148 K C 2.136 178.403 176.600 -0.556 0.000 1.048 148 K CA 0.672 56.816 56.287 -0.237 0.000 0.930 148 K CB -0.367 32.120 32.500 -0.023 0.000 0.714 148 K HN -0.024 nan 8.250 nan 0.000 0.438 149 V N 1.814 121.447 119.914 -0.469 0.000 2.453 149 V HA -0.195 3.926 4.120 0.001 0.000 0.247 149 V C 1.811 177.594 176.094 -0.519 0.000 1.048 149 V CA 1.643 63.591 62.300 -0.587 0.000 1.049 149 V CB -0.179 31.548 31.823 -0.160 0.000 0.672 149 V HN 0.262 nan 8.190 nan 0.000 0.457 150 K N -0.281 119.819 120.400 -0.500 0.000 2.097 150 K HA -0.106 4.214 4.320 0.001 0.000 0.205 150 K C 2.312 178.699 176.600 -0.355 0.000 1.050 150 K CA 1.591 57.553 56.287 -0.541 0.000 0.938 150 K CB -0.253 31.918 32.500 -0.548 0.000 0.718 150 K HN 0.429 nan 8.250 nan 0.000 0.442 151 S N 0.966 116.480 115.700 -0.311 0.000 2.382 151 S HA -0.138 4.333 4.470 0.001 0.000 0.228 151 S C 2.099 176.555 174.600 -0.238 0.000 1.027 151 S CA 1.195 59.256 58.200 -0.232 0.000 0.991 151 S CB -0.162 62.922 63.200 -0.194 0.000 0.823 151 S HN 0.428 nan 8.310 nan 0.000 0.469 152 A N 1.098 123.705 122.820 -0.354 0.000 1.933 152 A HA -0.039 4.281 4.320 0.001 0.000 0.218 152 A C 2.304 179.779 177.584 -0.181 0.000 1.175 152 A CA 1.354 53.219 52.037 -0.286 0.000 0.628 152 A CB -0.832 17.888 19.000 -0.466 0.000 0.814 152 A HN 0.343 nan 8.150 nan 0.000 0.444 153 V N -0.386 119.397 119.914 -0.218 0.000 2.295 153 V HA -0.235 3.886 4.120 0.001 0.000 0.246 153 V C 2.832 178.868 176.094 -0.097 0.000 1.049 153 V CA 2.362 64.570 62.300 -0.153 0.000 1.024 153 V CB -0.847 30.832 31.823 -0.240 0.000 0.648 153 V HN 0.682 nan 8.190 nan 0.000 0.447 154 S N 0.006 115.643 115.700 -0.106 0.000 2.370 154 S HA -0.197 4.273 4.470 0.001 0.000 0.226 154 S C 2.083 176.647 174.600 -0.059 0.000 1.033 154 S CA 1.652 59.812 58.200 -0.067 0.000 1.011 154 S CB -0.373 62.784 63.200 -0.072 0.000 0.852 154 S HN 0.621 nan 8.310 nan 0.000 0.457 155 A N 0.714 123.491 122.820 -0.072 0.000 2.067 155 A HA 0.322 4.643 4.320 0.001 0.000 0.219 155 A C 2.151 179.713 177.584 -0.038 0.000 1.158 155 A CA 1.474 53.480 52.037 -0.050 0.000 0.661 155 A CB -0.903 18.066 19.000 -0.052 0.000 0.801 155 A HN 0.764 nan 8.150 nan 0.000 0.452 156 A N -1.480 121.312 122.820 -0.047 0.000 2.238 156 A HA 0.341 4.662 4.320 0.001 0.000 0.208 156 A C 1.076 178.628 177.584 -0.052 0.000 1.177 156 A CA 1.100 53.110 52.037 -0.045 0.000 0.804 156 A CB -0.899 18.061 19.000 -0.067 0.000 0.823 156 A HN 0.844 nan 8.150 nan 0.000 0.482 157 T N -0.707 113.823 114.554 -0.041 0.000 4.039 157 T HA -0.156 4.195 4.350 0.001 0.000 0.352 157 T C -0.085 174.594 174.700 -0.036 0.000 0.756 157 T CA 1.207 63.289 62.100 -0.030 0.000 1.923 157 T CB -2.209 66.648 68.868 -0.018 0.000 1.848 157 T HN 0.438 nan 8.240 nan 0.000 0.835 158 L N -0.038 121.163 121.223 -0.038 0.000 2.319 158 L HA 0.655 4.996 4.340 0.001 0.000 0.267 158 L C 0.255 177.162 176.870 0.061 0.000 1.011 158 L CA -1.161 53.678 54.840 -0.003 0.000 0.818 158 L CB 1.358 43.407 42.059 -0.015 0.000 1.316 158 L HN -0.047 nan 8.230 nan 0.000 0.432 159 E N 0.938 121.204 120.200 0.109 0.000 2.092 159 E HA 0.106 4.456 4.350 0.001 0.000 0.271 159 E C 0.183 176.910 176.600 0.213 0.000 0.919 159 E CA -0.318 56.151 56.400 0.115 0.000 0.760 159 E CB 1.329 31.067 29.700 0.063 0.000 1.106 159 E HN 0.419 nan 8.360 nan 0.000 0.408 160 F N 3.348 123.294 119.950 -0.007 0.000 2.216 160 F HA -0.240 4.287 4.527 0.000 0.000 0.300 160 F C 2.131 177.960 175.800 0.047 0.000 1.085 160 F CA 1.781 59.718 58.000 -0.105 0.000 1.326 160 F CB 0.010 38.855 39.000 -0.259 0.000 1.027 160 F HN 0.407 nan 8.300 nan 0.000 0.497 161 S N -0.418 115.263 115.700 -0.032 0.000 2.440 161 S HA -0.229 4.242 4.470 0.001 0.000 0.238 161 S C 1.833 176.366 174.600 -0.113 0.000 1.010 161 S CA 1.249 59.388 58.200 -0.100 0.000 0.972 161 S CB -0.686 62.503 63.200 -0.018 0.000 0.774 161 S HN 0.541 nan 8.310 nan 0.000 0.501 162 K N -0.234 120.147 120.400 -0.032 0.000 2.365 162 K HA 0.198 4.518 4.320 0.001 0.000 0.197 162 K C -0.390 176.149 176.600 -0.103 0.000 1.042 162 K CA -0.016 56.239 56.287 -0.053 0.000 0.987 162 K CB -0.086 32.394 32.500 -0.034 0.000 0.779 162 K HN 0.344 nan 8.250 nan 0.000 0.484 163 F N 1.588 121.314 119.950 -0.374 0.000 2.518 163 F HA 0.039 4.566 4.527 0.001 0.000 0.359 163 F C 0.904 176.430 175.800 -0.458 0.000 1.118 163 F CA -0.569 57.189 58.000 -0.404 0.000 1.287 163 F CB 0.327 39.037 39.000 -0.483 0.000 1.132 163 F HN -0.166 nan 8.300 nan 0.000 0.587 164 I N 2.230 122.558 120.570 -0.403 0.000 2.331 164 I HA 0.108 4.278 4.170 0.001 0.000 0.292 164 I C 0.388 176.275 176.117 -0.384 0.000 0.998 164 I CA -0.373 60.638 61.300 -0.481 0.000 1.267 164 I CB 0.906 38.451 38.000 -0.758 0.000 1.386 164 I HN 0.433 nan 8.210 nan 0.000 0.476 165 S N 3.648 119.254 115.700 -0.157 0.000 2.580 165 S HA 0.190 4.661 4.470 0.001 0.000 0.274 165 S C 1.232 175.887 174.600 0.091 0.000 1.329 165 S CA -0.140 58.061 58.200 0.001 0.000 1.036 165 S CB 0.562 63.776 63.200 0.023 0.000 0.919 165 S HN 0.780 nan 8.310 nan 0.000 0.515 166 T N 1.110 115.785 114.554 0.201 0.000 3.086 166 T HA 0.141 4.492 4.350 0.001 0.000 0.250 166 T C 1.307 176.109 174.700 0.170 0.000 1.074 166 T CA 0.130 62.377 62.100 0.245 0.000 0.988 166 T CB -0.170 68.888 68.868 0.318 0.000 0.988 166 T HN 0.782 nan 8.240 nan 0.000 0.530 167 K N 1.509 121.988 120.400 0.132 0.000 2.366 167 K HA 0.059 4.380 4.320 0.001 0.000 0.198 167 K C 1.092 177.735 176.600 0.071 0.000 1.044 167 K CA 0.800 57.149 56.287 0.103 0.000 0.973 167 K CB -0.015 32.538 32.500 0.089 0.000 0.767 167 K HN 0.374 nan 8.250 nan 0.000 0.475 168 E N 0.932 121.171 120.200 0.065 0.000 2.496 168 E HA 0.100 4.450 4.350 0.001 0.000 0.202 168 E C -0.355 176.270 176.600 0.042 0.000 1.021 168 E CA -0.168 56.258 56.400 0.044 0.000 1.015 168 E CB 0.297 30.018 29.700 0.035 0.000 1.102 168 E HN 0.465 nan 8.360 nan 0.000 0.452 169 N N 0.721 119.451 118.700 0.049 0.000 2.203 169 N HA 0.092 4.832 4.740 0.001 0.000 0.207 169 N C -0.379 175.147 175.510 0.027 0.000 1.130 169 N CA -0.155 52.920 53.050 0.042 0.000 0.861 169 N CB 0.291 38.812 38.487 0.056 0.000 1.005 169 N HN 0.123 nan 8.380 nan 0.000 0.507 170 N N -0.174 118.533 118.700 0.012 0.000 2.714 170 N HA -0.178 4.562 4.740 0.001 0.000 0.250 170 N C -0.895 174.579 175.510 -0.061 0.000 1.117 170 N CA -0.042 53.000 53.050 -0.013 0.000 0.719 170 N CB -1.555 36.931 38.487 -0.003 0.000 1.081 170 N HN 0.279 nan 8.380 nan 0.000 0.557 171 c N 1.152 119.698 118.600 -0.090 0.000 2.637 171 c HA 0.574 5.145 4.570 0.001 0.000 0.418 171 c C 1.157 174.962 174.090 -0.474 0.000 1.319 171 c CA -0.423 55.746 56.329 -0.267 0.000 1.949 171 c CB -0.030 42.311 42.510 -0.282 0.000 2.639 171 c HN 0.427 nan 8.230 nan 0.000 0.594 172 A N 3.299 125.790 122.820 -0.547 0.000 2.355 172 A HA 0.810 5.131 4.320 0.001 0.000 0.317 172 A C -1.335 175.933 177.584 -0.527 0.000 1.094 172 A CA -0.396 51.383 52.037 -0.431 0.000 0.764 172 A CB 0.617 19.478 19.000 -0.231 0.000 1.230 172 A HN 0.812 nan 8.150 nan 0.000 0.448 173 Y N 0.399 120.634 120.300 -0.107 0.000 2.468 173 Y HA 0.460 5.010 4.550 0.001 0.000 0.342 173 Y C 0.009 175.814 175.900 -0.158 0.000 1.021 173 Y CA -0.855 57.144 58.100 -0.168 0.000 1.079 173 Y CB 1.806 40.304 38.460 0.064 0.000 1.226 173 Y HN 0.632 nan 8.280 nan 0.000 0.460 174 D N 1.720 122.066 120.400 -0.090 0.000 2.500 174 D HA 0.134 4.774 4.640 0.001 0.000 0.219 174 D C 0.362 176.661 176.300 -0.001 0.000 1.137 174 D CA 0.233 54.209 54.000 -0.040 0.000 0.946 174 D CB -0.095 40.674 40.800 -0.051 0.000 1.022 174 D HN 0.669 nan 8.370 nan 0.000 0.518 175 N N 1.943 120.663 118.700 0.032 0.000 2.223 175 N HA -0.138 4.603 4.740 0.001 0.000 0.185 175 N C 0.643 176.141 175.510 -0.020 0.000 1.016 175 N CA 0.686 53.741 53.050 0.007 0.000 0.863 175 N CB 0.396 38.895 38.487 0.021 0.000 0.983 175 N HN 0.479 nan 8.380 nan 0.000 0.429 176 D N 0.286 120.673 120.400 -0.021 0.000 2.117 176 D HA -0.133 4.507 4.640 0.001 0.000 0.197 176 D C 2.065 178.336 176.300 -0.048 0.000 0.987 176 D CA 0.938 54.917 54.000 -0.034 0.000 0.829 176 D CB -0.359 40.422 40.800 -0.032 0.000 0.961 176 D HN 0.182 nan 8.370 nan 0.000 0.460 177 S N 0.540 116.202 115.700 -0.064 0.000 2.368 177 S HA -0.117 4.354 4.470 0.001 0.000 0.225 177 S C 2.277 176.830 174.600 -0.078 0.000 1.030 177 S CA 0.578 58.704 58.200 -0.123 0.000 0.999 177 S CB -0.415 62.633 63.200 -0.254 0.000 0.844 177 S HN 0.195 nan 8.310 nan 0.000 0.459 178 L N 0.766 121.990 121.223 0.002 0.000 2.046 178 L HA -0.108 4.232 4.340 0.001 0.000 0.208 178 L C 2.888 179.762 176.870 0.006 0.000 1.077 178 L CA 1.711 56.581 54.840 0.049 0.000 0.747 178 L CB -0.445 41.641 42.059 0.044 0.000 0.896 178 L HN 0.346 nan 8.230 nan 0.000 0.432 179 K N -0.231 120.154 120.400 -0.024 0.000 2.026 179 K HA -0.150 4.170 4.320 0.001 0.000 0.208 179 K C 2.316 178.905 176.600 -0.019 0.000 1.048 179 K CA 1.767 58.037 56.287 -0.029 0.000 0.929 179 K CB -0.186 32.288 32.500 -0.043 0.000 0.713 179 K HN 0.374 nan 8.250 nan 0.000 0.439 180 S N 1.209 116.892 115.700 -0.029 0.000 2.423 180 S HA -0.063 4.408 4.470 0.001 0.000 0.231 180 S C 1.982 176.570 174.600 -0.019 0.000 1.014 180 S CA 0.685 58.869 58.200 -0.027 0.000 0.965 180 S CB -0.468 62.708 63.200 -0.040 0.000 0.785 180 S HN 0.183 nan 8.310 nan 0.000 0.495 181 L N 0.774 121.986 121.223 -0.018 0.000 2.265 181 L HA 0.022 4.362 4.340 0.001 0.000 0.215 181 L C 2.341 179.232 176.870 0.035 0.000 1.117 181 L CA 0.738 55.582 54.840 0.006 0.000 0.782 181 L CB -0.609 41.463 42.059 0.021 0.000 0.914 181 L HN 0.342 nan 8.230 nan 0.000 0.441 182 L N -0.297 120.946 121.223 0.033 0.000 2.187 182 L HA -0.211 4.129 4.340 0.001 0.000 0.213 182 L C 2.566 179.455 176.870 0.032 0.000 1.100 182 L CA 1.840 56.705 54.840 0.042 0.000 0.765 182 L CB -0.814 41.267 42.059 0.036 0.000 0.904 182 L HN 0.470 nan 8.230 nan 0.000 0.437 183 T N -4.203 110.363 114.554 0.019 0.000 3.129 183 T HA 0.062 4.412 4.350 0.001 0.000 0.251 183 T C 0.951 175.661 174.700 0.017 0.000 1.117 183 T CA -0.083 62.026 62.100 0.014 0.000 1.034 183 T CB 0.186 69.057 68.868 0.005 0.000 0.968 183 T HN -0.023 nan 8.240 nan 0.000 0.526 184 K N 0.000 120.415 120.400 0.025 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.303 56.287 0.027 0.000 0.838 184 K CB 0.000 32.514 32.500 0.024 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543