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 2ipu_1_K DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSSNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPLTFGA DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 0.000 176.273 176.300 -0.045 0.000 2.045 1 D CA 0.000 53.979 54.000 -0.034 0.000 0.868 1 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 2 V N 1.415 121.298 119.914 -0.052 0.000 2.408 2 V HA 0.280 4.397 4.120 -0.005 0.000 0.267 2 V C 0.106 176.181 176.094 -0.031 0.000 1.047 2 V CA -0.478 61.791 62.300 -0.052 0.000 0.937 2 V CB 0.781 32.574 31.823 -0.051 0.000 0.999 2 V HN 0.407 nan 8.190 nan 0.000 0.472 3 L N 7.038 128.253 121.223 -0.013 0.000 2.292 3 L HA 0.535 4.872 4.340 -0.005 0.000 0.284 3 L C -0.092 176.788 176.870 0.017 0.000 1.065 3 L CA 0.213 55.058 54.840 0.008 0.000 0.806 3 L CB 1.175 43.243 42.059 0.015 0.000 1.175 3 L HN 0.499 nan 8.230 nan 0.000 0.431 4 M N 4.551 124.169 119.600 0.030 0.000 2.044 4 M HA 0.312 4.789 4.480 -0.005 0.000 0.333 4 M C -0.521 175.821 176.300 0.070 0.000 1.004 4 M CA -0.200 55.123 55.300 0.039 0.000 0.954 4 M CB 0.787 33.393 32.600 0.011 0.000 1.468 4 M HN 0.503 nan 8.290 nan 0.000 0.414 5 T N 3.781 118.380 114.554 0.075 0.000 2.753 5 T HA 0.398 4.745 4.350 -0.005 0.000 0.297 5 T C 0.228 174.992 174.700 0.105 0.000 0.981 5 T CA -0.421 61.728 62.100 0.081 0.000 0.956 5 T CB 0.793 69.699 68.868 0.062 0.000 0.936 5 T HN 0.479 nan 8.240 nan 0.000 0.463 6 Q N 2.338 122.209 119.800 0.119 0.000 2.243 6 Q HA 0.563 4.900 4.340 -0.005 0.000 0.252 6 Q C 0.050 176.122 176.000 0.120 0.000 0.909 6 Q CA -0.686 55.209 55.803 0.153 0.000 0.922 6 Q CB 1.312 30.157 28.738 0.178 0.000 1.215 6 Q HN 0.747 nan 8.270 nan 0.000 0.427 7 T N -0.552 114.077 114.554 0.125 0.000 2.916 7 T HA 0.602 4.949 4.350 -0.005 0.000 0.298 7 T C -2.733 172.015 174.700 0.080 0.000 1.031 7 T CA -1.973 60.178 62.100 0.084 0.000 0.993 7 T CB 1.914 70.819 68.868 0.062 0.000 1.045 7 T HN 0.266 nan 8.240 nan 0.000 0.454 8 P HA 0.395 nan 4.420 nan 0.000 0.279 8 P C 0.439 177.769 177.300 0.050 0.000 1.282 8 P CA -0.827 62.297 63.100 0.040 0.000 0.788 8 P CB 1.274 32.987 31.700 0.023 0.000 1.139 9 L N -1.168 120.075 121.223 0.033 0.000 2.477 9 L HA 0.141 4.478 4.340 -0.005 0.000 0.220 9 L C 0.730 177.611 176.870 0.019 0.000 1.106 9 L CA 0.752 55.609 54.840 0.029 0.000 0.851 9 L CB -0.017 42.052 42.059 0.016 0.000 0.994 9 L HN 0.276 nan 8.230 nan 0.000 0.462 10 S N 0.759 116.466 115.700 0.012 0.000 2.557 10 S HA 0.567 5.034 4.470 -0.005 0.000 0.291 10 S C -0.975 173.640 174.600 0.026 0.000 1.116 10 S CA -0.340 57.869 58.200 0.015 0.000 0.992 10 S CB 2.704 65.892 63.200 -0.019 0.000 1.028 10 S HN -0.004 nan 8.310 nan 0.000 0.484 11 L N 5.139 126.391 121.223 0.047 0.000 2.492 11 L HA 0.521 4.858 4.340 -0.005 0.000 0.258 11 L C -2.877 174.033 176.870 0.067 0.000 1.028 11 L CA -1.863 53.001 54.840 0.041 0.000 0.900 11 L CB 1.162 43.232 42.059 0.018 0.000 1.191 11 L HN 0.285 nan 8.230 nan 0.000 0.459 12 P HA 0.286 nan 4.420 nan 0.000 0.276 12 P C -1.031 176.321 177.300 0.086 0.000 1.235 12 P CA -0.004 63.175 63.100 0.132 0.000 0.772 12 P CB 1.710 33.530 31.700 0.200 0.000 0.871 13 V N 2.777 122.734 119.914 0.073 0.000 3.007 13 V HA 0.483 4.600 4.120 -0.005 0.000 0.311 13 V C -0.576 175.533 176.094 0.025 0.000 1.120 13 V CA -0.585 61.734 62.300 0.032 0.000 0.980 13 V CB 2.527 34.352 31.823 0.003 0.000 1.033 13 V HN 0.470 nan 8.190 nan 0.000 0.429 14 S N 5.228 120.931 115.700 0.006 0.000 2.554 14 S HA 0.610 5.077 4.470 -0.005 0.000 0.278 14 S C -0.344 174.248 174.600 -0.013 0.000 1.242 14 S CA -0.514 57.683 58.200 -0.006 0.000 1.051 14 S CB 1.158 64.352 63.200 -0.010 0.000 0.986 14 S HN 0.652 nan 8.310 nan 0.000 0.502 15 L N 2.405 123.621 121.223 -0.013 0.000 2.540 15 L HA 0.282 4.619 4.340 -0.005 0.000 0.276 15 L C 1.551 178.408 176.870 -0.022 0.000 1.212 15 L CA 0.543 55.374 54.840 -0.015 0.000 0.893 15 L CB -0.357 41.696 42.059 -0.011 0.000 1.138 15 L HN 1.088 nan 8.230 nan 0.000 0.491 16 G N 1.616 110.398 108.800 -0.031 0.000 2.234 16 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.235 16 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.235 16 G C 0.103 174.976 174.900 -0.044 0.000 0.997 16 G CA -0.200 44.879 45.100 -0.036 0.000 0.623 16 G HN 0.595 nan 8.290 nan 0.000 0.514 17 D N 0.361 120.734 120.400 -0.044 0.000 2.423 17 D HA 0.497 5.134 4.640 -0.005 0.000 0.255 17 D C 0.436 176.692 176.300 -0.073 0.000 1.174 17 D CA -0.121 53.850 54.000 -0.049 0.000 1.008 17 D CB 0.605 41.384 40.800 -0.036 0.000 1.101 17 D HN 0.323 nan 8.370 nan 0.000 0.516 18 Q N -0.061 119.694 119.800 -0.076 0.000 2.230 18 Q HA 0.588 4.925 4.340 -0.005 0.000 0.253 18 Q C -1.529 174.408 176.000 -0.105 0.000 0.919 18 Q CA -0.737 55.004 55.803 -0.104 0.000 0.908 18 Q CB 1.500 30.183 28.738 -0.093 0.000 1.245 18 Q HN 0.478 nan 8.270 nan 0.000 0.437 19 A N 2.359 125.091 122.820 -0.146 0.000 2.374 19 A HA 0.651 4.968 4.320 -0.005 0.000 0.317 19 A C -1.134 176.343 177.584 -0.178 0.000 1.094 19 A CA -0.516 51.432 52.037 -0.147 0.000 0.765 19 A CB 2.026 20.925 19.000 -0.168 0.000 1.268 19 A HN 0.592 nan 8.150 nan 0.000 0.438 20 S N 1.288 116.903 115.700 -0.142 0.000 2.538 20 S HA 0.740 5.207 4.470 -0.005 0.000 0.288 20 S C -1.109 173.422 174.600 -0.114 0.000 1.108 20 S CA -0.490 57.624 58.200 -0.143 0.000 0.971 20 S CB 0.423 63.569 63.200 -0.090 0.000 1.041 20 S HN 0.551 nan 8.310 nan 0.000 0.483 21 I N 3.269 123.755 120.570 -0.140 0.000 2.436 21 I HA 0.379 4.546 4.170 -0.005 0.000 0.289 21 I C 0.060 176.252 176.117 0.125 0.000 1.010 21 I CA -0.638 60.647 61.300 -0.025 0.000 1.098 21 I CB 2.090 40.057 38.000 -0.054 0.000 1.266 21 I HN 0.578 nan 8.210 nan 0.000 0.434 22 S N 5.406 121.218 115.700 0.186 0.000 2.525 22 S HA 0.489 4.956 4.470 -0.005 0.000 0.278 22 S C -0.782 174.019 174.600 0.335 0.000 1.234 22 S CA -0.366 57.977 58.200 0.239 0.000 1.058 22 S CB 1.100 64.379 63.200 0.133 0.000 0.983 22 S HN 0.780 nan 8.310 nan 0.000 0.495 23 c N 6.843 125.673 118.600 0.384 0.000 2.446 23 c HA 0.681 5.248 4.570 -0.005 0.000 0.329 23 c C -0.804 173.449 174.090 0.271 0.000 1.166 23 c CA -0.620 55.889 56.329 0.299 0.000 1.341 23 c CB 0.145 42.776 42.510 0.201 0.000 1.970 23 c HN 1.020 nan 8.230 nan 0.000 0.452 24 R N 3.953 124.557 120.500 0.173 0.000 2.599 24 R HA 0.591 4.928 4.340 -0.005 0.000 0.295 24 R C -0.323 176.050 176.300 0.120 0.000 0.963 24 R CA -0.181 55.994 56.100 0.125 0.000 0.883 24 R CB 2.306 32.642 30.300 0.061 0.000 1.171 24 R HN 0.873 nan 8.270 nan 0.000 0.450 25 S N -0.003 115.780 115.700 0.138 0.000 2.578 25 S HA 0.108 4.575 4.470 -0.005 0.000 0.283 25 S C 1.166 175.796 174.600 0.050 0.000 1.195 25 S CA -0.686 57.575 58.200 0.101 0.000 1.050 25 S CB 1.797 65.088 63.200 0.152 0.000 1.012 25 S HN 0.673 nan 8.310 nan 0.000 0.511 26 S N 1.218 116.932 115.700 0.023 0.000 2.453 26 S HA -0.066 4.401 4.470 -0.005 0.000 0.231 26 S C 1.376 175.970 174.600 -0.012 0.000 1.005 26 S CA 0.844 59.045 58.200 0.002 0.000 0.949 26 S CB -0.627 62.568 63.200 -0.008 0.000 0.774 26 S HN 1.178 nan 8.310 nan 0.000 0.510 27 S N 1.247 116.975 115.700 0.047 0.000 2.658 27 S HA 0.074 4.541 4.470 -0.005 0.000 0.277 27 S C 1.162 175.788 174.600 0.044 0.000 1.078 27 S CA 0.188 58.415 58.200 0.045 0.000 1.124 27 S CB -0.844 62.380 63.200 0.041 0.000 1.016 27 S HN 0.552 nan 8.310 nan 0.000 0.543 28 N N 2.203 120.939 118.700 0.060 0.000 2.521 28 N HA 0.295 5.032 4.740 -0.005 0.000 0.188 28 N C 1.383 176.917 175.510 0.039 0.000 1.146 28 N CA 1.239 54.324 53.050 0.059 0.000 0.893 28 N CB -0.351 38.190 38.487 0.090 0.000 0.975 28 N HN 0.858 nan 8.380 nan 0.000 0.451 29 G N -1.078 107.736 108.800 0.024 0.000 2.232 29 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.226 29 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.226 29 G C -0.271 174.602 174.900 -0.045 0.000 0.996 29 G CA -0.106 44.994 45.100 -0.000 0.000 0.626 29 G HN 0.459 nan 8.290 nan 0.000 0.509 30 N N 0.820 119.458 118.700 -0.103 0.000 2.513 30 N HA 0.519 5.256 4.740 -0.005 0.000 0.274 30 N C -0.455 174.848 175.510 -0.346 0.000 1.189 30 N CA 0.436 53.306 53.050 -0.299 0.000 0.975 30 N CB 1.088 39.218 38.487 -0.596 0.000 1.157 30 N HN 0.108 nan 8.380 nan 0.000 0.465 31 T N 2.129 116.472 114.554 -0.351 0.000 2.874 31 T HA 0.232 4.579 4.350 -0.005 0.000 0.321 31 T C -0.194 174.304 174.700 -0.336 0.000 1.075 31 T CA -0.306 61.664 62.100 -0.216 0.000 0.966 31 T CB -0.373 68.471 68.868 -0.040 0.000 1.001 31 T HN 0.252 nan 8.240 nan 0.000 0.476 32 Y N 3.561 123.818 120.300 -0.071 0.000 2.724 32 Y HA 0.258 4.806 4.550 -0.004 0.000 0.354 32 Y C 0.421 176.238 175.900 -0.138 0.000 1.270 32 Y CA -0.750 57.315 58.100 -0.058 0.000 1.902 32 Y CB 0.049 38.481 38.460 -0.046 0.000 1.981 32 Y HN 0.327 nan 8.280 nan 0.000 0.428 33 L N 3.188 124.326 121.223 -0.141 0.000 2.280 33 L HA 0.479 4.816 4.340 -0.005 0.000 0.287 33 L C -0.619 176.155 176.870 -0.159 0.000 1.023 33 L CA -0.325 54.309 54.840 -0.344 0.000 0.819 33 L CB 0.924 42.472 42.059 -0.852 0.000 1.212 33 L HN 0.487 nan 8.230 nan 0.000 0.420 34 E N 3.883 124.049 120.200 -0.056 0.000 2.244 34 E HA 0.440 4.787 4.350 -0.005 0.000 0.266 34 E C -1.744 174.746 176.600 -0.183 0.000 0.914 34 E CA -0.345 56.044 56.400 -0.018 0.000 0.794 34 E CB 1.812 31.573 29.700 0.101 0.000 1.210 34 E HN 0.468 nan 8.360 nan 0.000 0.414 35 W N 1.419 122.653 121.300 -0.110 0.000 2.587 35 W HA 0.448 5.105 4.660 -0.006 0.000 0.324 35 W C -0.987 175.363 176.519 -0.282 0.000 1.040 35 W CA -0.403 56.940 57.345 -0.003 0.000 1.222 35 W CB 0.944 30.464 29.460 0.099 0.000 1.381 35 W HN 0.441 nan 8.180 nan 0.000 0.483 36 Y N 2.951 123.516 120.300 0.442 0.000 2.485 36 Y HA 0.623 5.170 4.550 -0.005 0.000 0.345 36 Y C -0.527 175.503 175.900 0.215 0.000 0.998 36 Y CA -1.385 56.873 58.100 0.263 0.000 1.059 36 Y CB 1.752 40.343 38.460 0.219 0.000 1.234 36 Y HN 0.169 nan 8.280 nan 0.000 0.461 37 L N 3.126 124.435 121.223 0.145 0.000 2.333 37 L HA 0.549 4.886 4.340 -0.005 0.000 0.280 37 L C -1.080 175.771 176.870 -0.031 0.000 1.004 37 L CA -0.569 54.172 54.840 -0.164 0.000 0.820 37 L CB 1.815 43.656 42.059 -0.365 0.000 1.247 37 L HN 0.739 nan 8.230 nan 0.000 0.416 38 Q N 4.169 123.955 119.800 -0.023 0.000 2.330 38 Q HA 0.457 4.794 4.340 -0.005 0.000 0.269 38 Q C -1.204 174.792 176.000 -0.008 0.000 1.022 38 Q CA -0.895 54.926 55.803 0.031 0.000 0.796 38 Q CB 1.425 30.246 28.738 0.138 0.000 1.271 38 Q HN 0.514 nan 8.270 nan 0.000 0.450 39 K N 3.622 124.018 120.400 -0.006 0.000 2.098 39 K HA 0.481 4.798 4.320 -0.005 0.000 0.261 39 K C -2.514 174.094 176.600 0.013 0.000 0.987 39 K CA -2.087 54.202 56.287 0.004 0.000 0.916 39 K CB 0.705 33.208 32.500 0.005 0.000 1.039 39 K HN 0.493 nan 8.250 nan 0.000 0.455 40 P HA 0.012 nan 4.420 nan 0.000 0.268 40 P C 0.550 177.856 177.300 0.011 0.000 1.205 40 P CA 0.470 63.583 63.100 0.021 0.000 0.771 40 P CB 0.304 32.020 31.700 0.026 0.000 0.858 41 G N 0.941 109.746 108.800 0.007 0.000 2.212 41 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.267 41 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.267 41 G C -0.014 174.882 174.900 -0.006 0.000 1.002 41 G CA 0.128 45.228 45.100 -0.001 0.000 0.729 41 G HN 0.620 nan 8.290 nan 0.000 0.517 42 Q N -0.619 119.176 119.800 -0.008 0.000 2.458 42 Q HA 0.613 4.950 4.340 -0.005 0.000 0.282 42 Q C -0.280 175.704 176.000 -0.027 0.000 1.106 42 Q CA -0.674 55.120 55.803 -0.014 0.000 0.814 42 Q CB 1.829 30.564 28.738 -0.006 0.000 1.425 42 Q HN 0.228 nan 8.270 nan 0.000 0.437 43 S N 1.913 117.592 115.700 -0.036 0.000 2.592 43 S HA 0.334 4.801 4.470 -0.005 0.000 0.271 43 S C -2.274 172.296 174.600 -0.050 0.000 1.326 43 S CA -0.961 57.202 58.200 -0.061 0.000 1.024 43 S CB 0.204 63.365 63.200 -0.064 0.000 0.921 43 S HN 0.345 nan 8.310 nan 0.000 0.527 44 P HA 0.167 nan 4.420 nan 0.000 0.269 44 P C -0.639 176.685 177.300 0.042 0.000 1.215 44 P CA -0.227 62.856 63.100 -0.028 0.000 0.780 44 P CB 0.381 31.987 31.700 -0.157 0.000 0.898 45 K N 2.570 123.040 120.400 0.118 0.000 2.324 45 K HA 0.417 4.734 4.320 -0.005 0.000 0.253 45 K C -1.060 175.621 176.600 0.134 0.000 0.932 45 K CA -1.010 55.335 56.287 0.096 0.000 0.799 45 K CB 0.987 33.508 32.500 0.034 0.000 1.154 45 K HN 0.246 nan 8.250 nan 0.000 0.425 46 L N 5.716 126.938 121.223 -0.002 0.000 2.410 46 L HA 0.153 4.490 4.340 -0.005 0.000 0.273 46 L C -0.026 176.736 176.870 -0.180 0.000 1.144 46 L CA 0.467 55.120 54.840 -0.312 0.000 0.863 46 L CB 0.448 42.166 42.059 -0.569 0.000 1.140 46 L HN 0.890 nan 8.230 nan 0.000 0.463 47 L N 5.136 126.259 121.223 -0.167 0.000 2.433 47 L HA 0.330 4.667 4.340 -0.005 0.000 0.200 47 L C -0.067 176.844 176.870 0.069 0.000 1.059 47 L CA 0.006 54.818 54.840 -0.047 0.000 0.835 47 L CB 0.181 42.187 42.059 -0.088 0.000 1.076 47 L HN 0.436 nan 8.230 nan 0.000 0.481 48 I N -0.415 120.201 120.570 0.077 0.000 2.686 48 I HA 0.309 4.476 4.170 -0.005 0.000 0.295 48 I C -1.182 175.020 176.117 0.142 0.000 1.114 48 I CA -0.637 60.743 61.300 0.133 0.000 1.038 48 I CB 1.981 40.113 38.000 0.221 0.000 1.238 48 I HN 0.018 nan 8.210 nan 0.000 0.420 49 Y N 1.891 122.229 120.300 0.062 0.000 2.609 49 Y HA 0.559 5.107 4.550 -0.004 0.000 0.342 49 Y C 0.194 176.119 175.900 0.042 0.000 1.058 49 Y CA -1.665 56.458 58.100 0.037 0.000 1.055 49 Y CB 1.069 39.555 38.460 0.043 0.000 1.292 49 Y HN 0.550 nan 8.280 nan 0.000 0.476 50 K N 2.087 122.556 120.400 0.115 0.000 3.311 50 K HA -0.240 4.077 4.320 -0.005 0.000 0.270 50 K C 0.216 176.766 176.600 -0.083 0.000 0.927 50 K CA 0.967 57.230 56.287 -0.041 0.000 0.706 50 K CB -1.353 31.142 32.500 -0.009 0.000 1.418 50 K HN 0.888 nan 8.250 nan 0.000 0.459 51 V N -3.343 116.539 119.914 -0.053 0.000 0.473 51 V HA -0.446 3.671 4.120 -0.005 0.000 0.092 51 V C 0.996 177.145 176.094 0.092 0.000 2.433 51 V CA 2.560 64.881 62.300 0.034 0.000 3.661 51 V CB -1.369 30.516 31.823 0.103 0.000 0.941 51 V HN 0.844 nan 8.190 nan 0.000 0.987 52 S N -1.489 114.202 115.700 -0.015 0.000 2.993 52 S HA 0.285 4.752 4.470 -0.005 0.000 0.257 52 S C -0.079 174.445 174.600 -0.128 0.000 0.997 52 S CA -0.058 58.128 58.200 -0.024 0.000 1.191 52 S CB 0.039 63.242 63.200 0.005 0.000 1.143 52 S HN 0.678 nan 8.310 nan 0.000 0.655 53 N N 2.601 121.106 118.700 -0.325 0.000 2.414 53 N HA 0.262 4.999 4.740 -0.005 0.000 0.256 53 N C -0.659 174.616 175.510 -0.391 0.000 1.029 53 N CA -0.295 52.441 53.050 -0.523 0.000 0.948 53 N CB 1.056 38.820 38.487 -1.205 0.000 1.102 53 N HN 0.295 nan 8.380 nan 0.000 0.496 54 R N 1.519 121.954 120.500 -0.109 0.000 2.489 54 R HA 0.086 4.424 4.340 -0.005 0.000 0.287 54 R C 0.134 176.561 176.300 0.212 0.000 1.053 54 R CA -0.182 55.951 56.100 0.054 0.000 1.036 54 R CB 0.401 30.740 30.300 0.065 0.000 0.966 54 R HN 0.414 nan 8.270 nan 0.000 0.432 55 F N 2.007 122.051 119.950 0.157 0.000 2.496 55 F HA -0.000 4.524 4.527 -0.005 0.000 0.344 55 F C 0.607 176.465 175.800 0.096 0.000 1.155 55 F CA -0.243 57.878 58.000 0.202 0.000 1.302 55 F CB 0.703 39.782 39.000 0.130 0.000 1.159 55 F HN 0.568 nan 8.300 nan 0.000 0.595 56 S N 2.827 118.070 115.700 -0.763 0.000 2.558 56 S HA 0.351 4.818 4.470 -0.005 0.000 0.291 56 S C 1.052 175.469 174.600 -0.304 0.000 1.306 56 S CA -0.073 57.820 58.200 -0.512 0.000 1.056 56 S CB 0.347 63.181 63.200 -0.610 0.000 0.836 56 S HN 1.916 nan 8.310 nan 0.000 0.504 57 G N 1.172 109.892 108.800 -0.134 0.000 2.205 57 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.261 57 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.261 57 G C 0.087 174.987 174.900 -0.000 0.000 0.980 57 G CA 0.035 45.105 45.100 -0.050 0.000 0.632 57 G HN 1.289 nan 8.290 nan 0.000 0.533 58 V N 3.694 123.613 119.914 0.009 0.000 2.461 58 V HA 0.455 4.572 4.120 -0.005 0.000 0.275 58 V C -0.972 175.177 176.094 0.091 0.000 1.047 58 V CA -1.170 61.141 62.300 0.019 0.000 0.955 58 V CB 1.255 33.071 31.823 -0.012 0.000 0.988 58 V HN 0.277 nan 8.190 nan 0.000 0.471 59 P HA 0.153 nan 4.420 nan 0.000 0.274 59 P C 0.098 177.529 177.300 0.218 0.000 1.231 59 P CA -0.288 62.925 63.100 0.188 0.000 0.790 59 P CB 0.715 32.540 31.700 0.208 0.000 0.951 60 D N 1.633 122.102 120.400 0.115 0.000 2.378 60 D HA -0.125 4.512 4.640 -0.005 0.000 0.227 60 D C 1.266 177.593 176.300 0.044 0.000 1.012 60 D CA 0.666 54.714 54.000 0.079 0.000 0.905 60 D CB -0.343 40.481 40.800 0.039 0.000 0.895 60 D HN 0.297 nan 8.370 nan 0.000 0.532 61 R N -0.785 119.730 120.500 0.025 0.000 2.152 61 R HA -0.010 4.327 4.340 -0.005 0.000 0.232 61 R C 0.141 176.287 176.300 -0.256 0.000 1.117 61 R CA 0.501 56.525 56.100 -0.126 0.000 0.981 61 R CB -0.252 29.927 30.300 -0.202 0.000 0.870 61 R HN 0.196 nan 8.270 nan 0.000 0.451 62 F N 0.778 120.709 119.950 -0.032 0.000 2.411 62 F HA 0.138 4.662 4.527 -0.004 0.000 0.350 62 F C 0.455 176.214 175.800 -0.068 0.000 1.114 62 F CA -0.376 57.590 58.000 -0.057 0.000 1.135 62 F CB 1.422 40.414 39.000 -0.014 0.000 1.120 62 F HN -0.142 nan 8.300 nan 0.000 0.495 63 S N 1.882 117.593 115.700 0.019 0.000 2.547 63 S HA 0.850 5.317 4.470 -0.005 0.000 0.281 63 S C -0.584 173.982 174.600 -0.058 0.000 1.118 63 S CA -0.858 57.337 58.200 -0.008 0.000 0.947 63 S CB 1.588 64.771 63.200 -0.029 0.000 1.053 63 S HN 0.866 nan 8.310 nan 0.000 0.482 64 G N 1.089 109.880 108.800 -0.014 0.000 2.388 64 G HA2 0.702 4.659 3.960 -0.005 0.000 0.330 64 G HA3 0.702 4.659 3.960 -0.005 0.000 0.330 64 G C -0.465 174.490 174.900 0.091 0.000 1.142 64 G CA -0.521 44.595 45.100 0.028 0.000 0.908 64 G HN 1.489 nan 8.290 nan 0.000 0.473 65 S N -0.095 115.700 115.700 0.159 0.000 2.671 65 S HA 0.968 5.435 4.470 -0.005 0.000 0.277 65 S C 0.060 174.812 174.600 0.253 0.000 1.165 65 S CA 0.062 58.353 58.200 0.152 0.000 0.822 65 S CB 1.714 64.958 63.200 0.073 0.000 1.150 65 S HN 2.529 nan 8.310 nan 0.000 0.479 66 G N 0.052 108.955 108.800 0.172 0.000 2.331 66 G HA2 0.463 4.420 3.960 -0.005 0.000 0.479 66 G HA3 0.463 4.420 3.960 -0.005 0.000 0.479 66 G C -0.583 174.360 174.900 0.071 0.000 1.262 66 G CA 0.241 45.399 45.100 0.096 0.000 1.029 66 G HN 2.477 nan 8.290 nan 0.000 0.487 67 S N -2.080 113.512 115.700 -0.181 0.000 2.597 67 S HA 0.821 5.289 4.470 -0.005 0.000 0.274 67 S C 1.126 175.532 174.600 -0.324 0.000 1.132 67 S CA 0.716 58.865 58.200 -0.085 0.000 0.835 67 S CB 1.150 64.343 63.200 -0.012 0.000 1.092 67 S HN 3.078 nan 8.310 nan 0.000 0.457 68 G N 1.741 110.510 108.800 -0.052 0.000 3.181 68 G HA2 -0.373 3.585 3.960 -0.005 0.000 0.322 68 G HA3 -0.373 3.585 3.960 -0.005 0.000 0.322 68 G C 0.950 175.818 174.900 -0.054 0.000 1.246 68 G CA 1.694 46.778 45.100 -0.027 0.000 0.989 68 G HN 2.345 nan 8.290 nan 0.000 0.607 69 T N -2.462 111.946 114.554 -0.242 0.000 3.040 69 T HA 0.462 4.810 4.350 -0.005 0.000 0.266 69 T C 0.015 174.466 174.700 -0.416 0.000 1.005 69 T CA 1.152 63.147 62.100 -0.175 0.000 0.906 69 T CB 0.820 69.653 68.868 -0.057 0.000 1.082 69 T HN 0.592 nan 8.240 nan 0.000 0.531 70 D N 0.444 120.348 120.400 -0.828 0.000 2.549 70 D HA 0.551 5.188 4.640 -0.005 0.000 0.251 70 D C -1.494 174.302 176.300 -0.839 0.000 1.153 70 D CA -0.724 52.930 54.000 -0.576 0.000 0.861 70 D CB 0.953 41.591 40.800 -0.269 0.000 1.207 70 D HN 0.153 nan 8.370 nan 0.000 0.543 71 F N 0.749 120.775 119.950 0.127 0.000 2.588 71 F HA 0.583 5.109 4.527 -0.002 0.000 0.314 71 F C 0.378 176.358 175.800 0.300 0.000 1.069 71 F CA -0.673 57.453 58.000 0.212 0.000 0.931 71 F CB 2.520 41.663 39.000 0.239 0.000 1.260 71 F HN -0.046 nan 8.300 nan 0.000 0.465 72 T N 2.764 117.603 114.554 0.475 0.000 2.921 72 T HA 0.504 4.852 4.350 -0.005 0.000 0.297 72 T C -1.630 173.086 174.700 0.027 0.000 1.013 72 T CA -0.452 61.801 62.100 0.254 0.000 0.990 72 T CB 1.811 70.737 68.868 0.096 0.000 1.023 72 T HN 0.459 nan 8.240 nan 0.000 0.447 73 L N 3.497 124.456 121.223 -0.440 0.000 2.282 73 L HA 0.624 4.961 4.340 -0.005 0.000 0.288 73 L C -0.639 175.963 176.870 -0.448 0.000 1.033 73 L CA -0.085 54.268 54.840 -0.813 0.000 0.807 73 L CB 0.515 41.557 42.059 -1.696 0.000 1.209 73 L HN 0.501 nan 8.230 nan 0.000 0.423 74 K N 6.406 126.618 120.400 -0.313 0.000 2.324 74 K HA 0.603 4.920 4.320 -0.005 0.000 0.253 74 K C -1.308 175.112 176.600 -0.300 0.000 0.932 74 K CA -0.526 55.608 56.287 -0.255 0.000 0.799 74 K CB 2.178 34.579 32.500 -0.165 0.000 1.154 74 K HN 0.522 nan 8.250 nan 0.000 0.425 75 I N 1.904 122.264 120.570 -0.350 0.000 2.411 75 I HA 0.179 4.346 4.170 -0.005 0.000 0.284 75 I C -0.355 175.556 176.117 -0.345 0.000 1.012 75 I CA -0.515 60.490 61.300 -0.491 0.000 1.119 75 I CB 1.909 39.559 38.000 -0.582 0.000 1.261 75 I HN 0.458 nan 8.210 nan 0.000 0.448 76 S N 5.015 120.528 115.700 -0.311 0.000 2.585 76 S HA 0.446 4.913 4.470 -0.005 0.000 0.277 76 S C 0.271 174.755 174.600 -0.192 0.000 1.241 76 S CA -0.658 57.421 58.200 -0.203 0.000 1.041 76 S CB 0.911 64.022 63.200 -0.148 0.000 0.987 76 S HN 0.630 nan 8.310 nan 0.000 0.512 77 R N 0.142 120.564 120.500 -0.130 0.000 3.188 77 R HA -0.130 4.207 4.340 -0.005 0.000 0.247 77 R C -0.678 175.559 176.300 -0.106 0.000 0.918 77 R CA -0.137 55.905 56.100 -0.097 0.000 0.629 77 R CB -2.115 28.140 30.300 -0.075 0.000 1.087 77 R HN 0.386 nan 8.270 nan 0.000 0.462 78 V N 1.495 121.342 119.914 -0.112 0.000 2.644 78 V HA -0.107 4.011 4.120 -0.005 0.000 0.305 78 V C 1.187 177.260 176.094 -0.035 0.000 1.053 78 V CA 0.996 63.242 62.300 -0.091 0.000 1.186 78 V CB 0.588 32.367 31.823 -0.072 0.000 0.895 78 V HN 0.314 nan 8.190 nan 0.000 0.490 79 E N 2.860 123.058 120.200 -0.003 0.000 2.263 79 E HA 0.592 4.940 4.350 -0.005 0.000 0.264 79 E C 0.931 177.562 176.600 0.052 0.000 0.923 79 E CA -0.355 56.060 56.400 0.025 0.000 0.802 79 E CB 1.688 31.413 29.700 0.042 0.000 1.228 79 E HN 0.601 nan 8.360 nan 0.000 0.417 80 A N 1.309 124.155 122.820 0.043 0.000 1.986 80 A HA -0.254 4.063 4.320 -0.005 0.000 0.220 80 A C 1.938 179.565 177.584 0.072 0.000 1.171 80 A CA 1.982 54.048 52.037 0.049 0.000 0.640 80 A CB -0.451 18.566 19.000 0.029 0.000 0.811 80 A HN 0.652 nan 8.150 nan 0.000 0.451 81 E N 0.616 120.865 120.200 0.082 0.000 2.265 81 E HA -0.152 4.195 4.350 -0.005 0.000 0.196 81 E C 0.756 177.446 176.600 0.149 0.000 0.996 81 E CA 1.374 57.834 56.400 0.099 0.000 0.832 81 E CB -0.199 29.561 29.700 0.099 0.000 0.756 81 E HN 0.586 nan 8.360 nan 0.000 0.491 82 D N -0.416 120.102 120.400 0.196 0.000 2.347 82 D HA 0.016 4.653 4.640 -0.005 0.000 0.213 82 D C 0.140 176.627 176.300 0.312 0.000 0.985 82 D CA 0.145 54.342 54.000 0.329 0.000 0.879 82 D CB 0.027 41.016 40.800 0.314 0.000 0.919 82 D HN 0.249 nan 8.370 nan 0.000 0.526 83 L N 0.624 121.962 121.223 0.191 0.000 2.410 83 L HA 0.445 4.782 4.340 -0.005 0.000 0.273 83 L C 1.175 178.122 176.870 0.128 0.000 1.152 83 L CA 0.115 55.059 54.840 0.173 0.000 0.855 83 L CB 0.872 42.998 42.059 0.112 0.000 1.129 83 L HN 0.044 nan 8.230 nan 0.000 0.463 84 G N 2.143 111.025 108.800 0.136 0.000 2.333 84 G HA2 0.272 4.229 3.960 -0.005 0.000 0.288 84 G HA3 0.272 4.229 3.960 -0.005 0.000 0.288 84 G C -1.832 173.083 174.900 0.025 0.000 1.286 84 G CA -0.766 44.351 45.100 0.028 0.000 0.865 84 G HN 0.263 nan 8.290 nan 0.000 0.506 85 V N 0.802 120.667 119.914 -0.081 0.000 2.370 85 V HA 0.546 4.663 4.120 -0.005 0.000 0.283 85 V C -1.020 174.926 176.094 -0.248 0.000 1.023 85 V CA -0.560 61.673 62.300 -0.111 0.000 0.857 85 V CB 0.849 32.591 31.823 -0.135 0.000 0.985 85 V HN 0.546 nan 8.190 nan 0.000 0.443 86 Y N 4.206 124.468 120.300 -0.063 0.000 2.328 86 Y HA 0.590 5.138 4.550 -0.003 0.000 0.337 86 Y C -0.389 175.535 175.900 0.041 0.000 1.008 86 Y CA -0.409 57.769 58.100 0.131 0.000 1.129 86 Y CB 1.313 39.907 38.460 0.224 0.000 1.185 86 Y HN 0.536 nan 8.280 nan 0.000 0.476 87 Y N 2.169 122.776 120.300 0.511 0.000 2.364 87 Y HA 0.457 5.005 4.550 -0.005 0.000 0.340 87 Y C 0.274 176.397 175.900 0.371 0.000 0.975 87 Y CA -1.390 56.971 58.100 0.436 0.000 1.089 87 Y CB 1.077 39.785 38.460 0.413 0.000 1.192 87 Y HN 0.735 nan 8.280 nan 0.000 0.454 88 c N 1.855 120.514 118.600 0.098 0.000 2.422 88 c HA 0.827 5.394 4.570 -0.005 0.000 0.364 88 c C -0.566 173.546 174.090 0.037 0.000 1.251 88 c CA -1.110 54.942 56.329 -0.462 0.000 2.441 88 c CB 0.386 42.228 42.510 -1.114 0.000 2.393 88 c HN 0.831 nan 8.230 nan 0.000 0.606 89 F N 1.714 121.481 119.950 -0.305 0.000 2.635 89 F HA 0.543 5.067 4.527 -0.005 0.000 0.314 89 F C -1.185 174.424 175.800 -0.318 0.000 1.119 89 F CA -0.458 57.340 58.000 -0.336 0.000 1.000 89 F CB 1.474 40.259 39.000 -0.360 0.000 1.278 89 F HN 0.859 nan 8.300 nan 0.000 0.446 90 Q N 3.708 122.812 119.800 -1.160 0.000 2.322 90 Q HA 0.664 5.001 4.340 -0.005 0.000 0.265 90 Q C -0.381 174.840 176.000 -1.297 0.000 0.985 90 Q CA -0.480 54.790 55.803 -0.889 0.000 0.849 90 Q CB 1.819 30.310 28.738 -0.412 0.000 1.274 90 Q HN 0.852 nan 8.270 nan 0.000 0.449 91 G N 1.428 109.844 108.800 -0.639 0.000 3.453 91 G HA2 0.099 4.056 3.960 -0.005 0.000 0.263 91 G HA3 0.099 4.056 3.960 -0.005 0.000 0.263 91 G C 0.377 175.132 174.900 -0.242 0.000 1.060 91 G CA -0.046 44.870 45.100 -0.306 0.000 0.793 91 G HN 0.588 nan 8.290 nan 0.000 0.532 92 S N 0.139 115.702 115.700 -0.228 0.000 2.406 92 S HA 0.124 4.591 4.470 -0.005 0.000 0.224 92 S C 0.579 174.891 174.600 -0.481 0.000 1.030 92 S CA 0.327 58.335 58.200 -0.320 0.000 0.958 92 S CB 0.021 62.989 63.200 -0.386 0.000 0.811 92 S HN 0.449 nan 8.310 nan 0.000 0.489 93 H N 0.028 119.036 119.070 -0.104 0.000 2.572 93 H HA 0.470 5.023 4.556 -0.005 0.000 0.359 93 H C -0.864 174.405 175.328 -0.099 0.000 1.134 93 H CA -0.622 55.376 56.048 -0.082 0.000 1.187 93 H CB 1.400 31.121 29.762 -0.068 0.000 1.597 93 H HN -0.068 nan 8.280 nan 0.000 0.524 94 V N 5.035 124.981 119.914 0.054 0.000 2.465 94 V HA 0.159 4.276 4.120 -0.005 0.000 0.279 94 V C -1.561 174.540 176.094 0.011 0.000 1.045 94 V CA -1.222 61.083 62.300 0.008 0.000 0.938 94 V CB 0.967 32.790 31.823 0.001 0.000 0.986 94 V HN 0.643 nan 8.190 nan 0.000 0.467 95 P HA 0.342 nan 4.420 nan 0.000 0.278 95 P C -0.609 176.660 177.300 -0.052 0.000 1.238 95 P CA -0.529 62.563 63.100 -0.014 0.000 0.794 95 P CB 0.815 32.514 31.700 -0.001 0.000 0.955 96 L N 2.081 123.264 121.223 -0.067 0.000 2.490 96 L HA 0.237 4.574 4.340 -0.005 0.000 0.274 96 L C 1.018 177.776 176.870 -0.186 0.000 1.201 96 L CA 0.356 55.081 54.840 -0.191 0.000 0.869 96 L CB -0.210 41.824 42.059 -0.041 0.000 1.123 96 L HN 0.558 nan 8.230 nan 0.000 0.484 97 T N -0.697 113.607 114.554 -0.416 0.000 2.912 97 T HA 0.638 4.985 4.350 -0.005 0.000 0.299 97 T C -0.646 173.871 174.700 -0.304 0.000 1.052 97 T CA -0.722 61.256 62.100 -0.203 0.000 0.996 97 T CB 1.355 70.162 68.868 -0.101 0.000 1.070 97 T HN 0.142 nan 8.240 nan 0.000 0.465 98 F N 0.861 120.847 119.950 0.061 0.000 2.440 98 F HA 0.695 5.219 4.527 -0.005 0.000 0.328 98 F C 1.412 177.286 175.800 0.124 0.000 1.070 98 F CA -0.391 57.696 58.000 0.145 0.000 1.011 98 F CB 1.266 40.326 39.000 0.101 0.000 1.226 98 F HN 0.992 nan 8.300 nan 0.000 0.491 99 G N 0.083 109.106 108.800 0.372 0.000 2.651 99 G HA2 0.381 4.338 3.960 -0.005 0.000 0.260 99 G HA3 0.381 4.338 3.960 -0.005 0.000 0.260 99 G C 0.667 175.794 174.900 0.379 0.000 1.216 99 G CA -0.114 45.156 45.100 0.282 0.000 0.913 99 G HN 0.880 nan 8.290 nan 0.000 0.535 100 A N -1.118 121.851 122.820 0.247 0.000 2.119 100 A HA 0.494 4.811 4.320 -0.005 0.000 0.217 100 A C 1.482 179.182 177.584 0.192 0.000 1.153 100 A CA 1.512 53.682 52.037 0.221 0.000 0.692 100 A CB -0.799 18.276 19.000 0.125 0.000 0.799 100 A HN 2.562 nan 8.150 nan 0.000 0.458 101 G N -1.922 106.891 108.800 0.021 0.000 3.225 101 G HA2 0.088 4.045 3.960 -0.005 0.000 0.686 101 G HA3 0.088 4.045 3.960 -0.005 0.000 0.686 101 G C -0.493 174.320 174.900 -0.145 0.000 1.105 101 G CA -0.327 44.499 45.100 -0.457 0.000 0.831 101 G HN 0.519 nan 8.290 nan 0.000 0.578 102 T N 2.490 117.004 114.554 -0.066 0.000 2.770 102 T HA 0.513 4.860 4.350 -0.005 0.000 0.283 102 T C 0.419 175.173 174.700 0.091 0.000 0.988 102 T CA -0.420 61.715 62.100 0.058 0.000 0.957 102 T CB 1.452 70.404 68.868 0.141 0.000 0.930 102 T HN 0.640 nan 8.240 nan 0.000 0.443 103 K N 3.214 123.656 120.400 0.069 0.000 2.285 103 K HA 0.397 4.715 4.320 -0.005 0.000 0.286 103 K C -0.669 176.014 176.600 0.139 0.000 1.072 103 K CA -0.685 55.661 56.287 0.099 0.000 0.913 103 K CB 0.311 32.853 32.500 0.069 0.000 1.067 103 K HN 0.318 nan 8.250 nan 0.000 0.479 104 L N 4.856 126.205 121.223 0.211 0.000 2.278 104 L HA 0.216 4.553 4.340 -0.005 0.000 0.287 104 L C -0.274 176.695 176.870 0.165 0.000 1.072 104 L CA 0.870 55.820 54.840 0.184 0.000 0.819 104 L CB 0.389 42.607 42.059 0.264 0.000 1.176 104 L HN 0.815 nan 8.230 nan 0.000 0.435 105 E N 3.380 123.668 120.200 0.147 0.000 4.369 105 E HA 0.485 4.832 4.350 -0.005 0.000 0.215 105 E C -0.801 175.891 176.600 0.154 0.000 1.019 105 E CA -0.995 55.508 56.400 0.171 0.000 1.158 105 E CB 0.911 30.757 29.700 0.243 0.000 1.929 105 E HN 0.333 nan 8.360 nan 0.000 0.426 106 K N 0.707 121.139 120.400 0.053 0.000 2.422 106 K HA 0.496 4.813 4.320 -0.005 0.000 0.251 106 K C -0.944 175.524 176.600 -0.220 0.000 0.933 106 K CA -0.517 55.770 56.287 0.000 0.000 0.798 106 K CB 2.479 35.003 32.500 0.040 0.000 1.238 106 K HN 0.381 nan 8.250 nan 0.000 0.428 107 R N -0.103 120.074 120.500 -0.538 0.000 2.766 107 R HA 0.677 5.014 4.340 -0.005 0.000 0.270 107 R C -1.137 174.924 176.300 -0.399 0.000 1.035 107 R CA -1.097 54.733 56.100 -0.451 0.000 0.911 107 R CB 0.633 30.643 30.300 -0.483 0.000 1.243 107 R HN 0.523 nan 8.270 nan 0.000 0.460 108 A N 0.940 123.646 122.820 -0.190 0.000 2.507 108 A HA 0.163 4.480 4.320 -0.005 0.000 0.235 108 A C -0.489 177.123 177.584 0.047 0.000 1.070 108 A CA 0.024 52.034 52.037 -0.045 0.000 0.768 108 A CB -0.204 18.789 19.000 -0.012 0.000 1.011 108 A HN 0.658 nan 8.150 nan 0.000 0.502 109 D N 0.132 120.637 120.400 0.176 0.000 2.449 109 D HA 0.419 5.056 4.640 -0.005 0.000 0.236 109 D C 0.109 176.561 176.300 0.254 0.000 1.149 109 D CA 1.610 55.794 54.000 0.307 0.000 0.878 109 D CB 0.766 41.707 40.800 0.235 0.000 1.198 109 D HN 0.766 nan 8.370 nan 0.000 0.446 110 A N 0.997 124.024 122.820 0.344 0.000 2.402 110 A HA 0.650 4.967 4.320 -0.005 0.000 0.291 110 A C -0.402 177.335 177.584 0.255 0.000 1.051 110 A CA -0.685 51.502 52.037 0.250 0.000 0.716 110 A CB 1.311 20.441 19.000 0.216 0.000 1.223 110 A HN 0.536 nan 8.150 nan 0.000 0.425 111 A N 4.275 127.200 122.820 0.176 0.000 2.440 111 A HA 0.679 4.996 4.320 -0.005 0.000 0.251 111 A C -2.201 175.425 177.584 0.068 0.000 1.089 111 A CA -1.171 50.935 52.037 0.116 0.000 0.779 111 A CB -0.378 18.683 19.000 0.103 0.000 1.022 111 A HN 0.589 nan 8.150 nan 0.000 0.492 112 P HA 0.188 nan 4.420 nan 0.000 0.271 112 P C -0.461 176.876 177.300 0.062 0.000 1.218 112 P CA 0.112 63.250 63.100 0.063 0.000 0.780 112 P CB 0.581 32.213 31.700 -0.113 0.000 0.901 113 T N 2.019 116.635 114.554 0.103 0.000 2.744 113 T HA 0.327 4.674 4.350 -0.005 0.000 0.291 113 T C 0.073 174.831 174.700 0.097 0.000 0.957 113 T CA -0.355 61.794 62.100 0.083 0.000 1.002 113 T CB 0.442 69.363 68.868 0.088 0.000 0.919 113 T HN 0.087 nan 8.240 nan 0.000 0.468 114 V N 3.520 123.464 119.914 0.050 0.000 2.398 114 V HA 0.563 4.680 4.120 -0.005 0.000 0.286 114 V C 0.040 176.132 176.094 -0.004 0.000 1.026 114 V CA -0.660 61.658 62.300 0.030 0.000 0.868 114 V CB 1.624 33.428 31.823 -0.032 0.000 0.982 114 V HN 0.927 nan 8.190 nan 0.000 0.443 115 S N 4.995 120.692 115.700 -0.005 0.000 2.521 115 S HA 0.692 5.159 4.470 -0.005 0.000 0.295 115 S C -0.611 173.748 174.600 -0.403 0.000 1.098 115 S CA -0.413 57.664 58.200 -0.204 0.000 0.999 115 S CB 1.942 65.068 63.200 -0.122 0.000 1.034 115 S HN 0.682 nan 8.310 nan 0.000 0.483 116 I N 2.677 122.927 120.570 -0.534 0.000 2.493 116 I HA 0.620 4.787 4.170 -0.005 0.000 0.298 116 I C -1.821 173.845 176.117 -0.751 0.000 0.998 116 I CA -1.088 59.974 61.300 -0.396 0.000 1.137 116 I CB 0.924 38.908 38.000 -0.026 0.000 1.310 116 I HN 0.571 nan 8.210 nan 0.000 0.445 117 F N 7.272 127.163 119.950 -0.099 0.000 2.553 117 F HA 0.488 5.012 4.527 -0.005 0.000 0.335 117 F C -2.276 173.354 175.800 -0.283 0.000 1.148 117 F CA -2.049 55.817 58.000 -0.224 0.000 0.963 117 F CB 1.203 40.050 39.000 -0.256 0.000 1.217 117 F HN 0.257 nan 8.300 nan 0.000 0.441 118 P HA 0.194 nan 4.420 nan 0.000 0.273 118 P C -2.566 174.558 177.300 -0.294 0.000 1.250 118 P CA -1.349 61.410 63.100 -0.569 0.000 0.793 118 P CB -0.032 31.113 31.700 -0.927 0.000 1.011 119 P HA -0.022 nan 4.420 nan 0.000 0.264 119 P C -0.011 177.161 177.300 -0.213 0.000 1.183 119 P CA 0.464 63.359 63.100 -0.341 0.000 0.763 119 P CB -0.047 31.300 31.700 -0.589 0.000 0.807 120 S N 1.405 117.011 115.700 -0.156 0.000 2.585 120 S HA 0.093 4.560 4.470 -0.005 0.000 0.273 120 S C 1.341 175.890 174.600 -0.086 0.000 1.339 120 S CA -0.253 57.885 58.200 -0.104 0.000 1.028 120 S CB 0.479 63.626 63.200 -0.089 0.000 0.906 120 S HN 0.341 nan 8.310 nan 0.000 0.528 121 S N 2.052 117.719 115.700 -0.055 0.000 2.372 121 S HA -0.203 4.264 4.470 -0.005 0.000 0.227 121 S C 1.761 176.340 174.600 -0.035 0.000 1.044 121 S CA 2.051 60.231 58.200 -0.033 0.000 1.050 121 S CB -0.685 62.503 63.200 -0.020 0.000 0.901 121 S HN 0.876 nan 8.310 nan 0.000 0.447 122 E N 1.086 121.262 120.200 -0.040 0.000 2.058 122 E HA -0.211 4.136 4.350 -0.005 0.000 0.194 122 E C 2.221 178.795 176.600 -0.044 0.000 0.997 122 E CA 1.323 57.700 56.400 -0.037 0.000 0.801 122 E CB -0.241 29.436 29.700 -0.038 0.000 0.746 122 E HN 0.557 nan 8.360 nan 0.000 0.450 123 Q N 0.172 119.934 119.800 -0.063 0.000 2.119 123 Q HA -0.139 4.198 4.340 -0.005 0.000 0.201 123 Q C 2.124 178.085 176.000 -0.066 0.000 0.972 123 Q CA 0.972 56.732 55.803 -0.072 0.000 0.847 123 Q CB -0.022 28.655 28.738 -0.103 0.000 0.903 123 Q HN 0.300 nan 8.270 nan 0.000 0.433 124 L N -0.209 120.974 121.223 -0.066 0.000 2.046 124 L HA -0.178 4.159 4.340 -0.005 0.000 0.208 124 L C 2.438 179.299 176.870 -0.014 0.000 1.077 124 L CA 1.511 56.328 54.840 -0.039 0.000 0.747 124 L CB -0.584 41.463 42.059 -0.019 0.000 0.896 124 L HN 0.244 nan 8.230 nan 0.000 0.432 125 T N -1.126 113.419 114.554 -0.015 0.000 2.803 125 T HA -0.166 4.181 4.350 -0.005 0.000 0.269 125 T C 1.889 176.583 174.700 -0.010 0.000 1.052 125 T CA 1.658 63.753 62.100 -0.008 0.000 1.136 125 T CB -0.117 68.745 68.868 -0.010 0.000 0.864 125 T HN 0.250 nan 8.240 nan 0.000 0.467 126 S N -0.366 115.323 115.700 -0.018 0.000 2.593 126 S HA 0.362 4.829 4.470 -0.005 0.000 0.217 126 S C 1.748 176.338 174.600 -0.015 0.000 0.966 126 S CA 0.490 58.679 58.200 -0.018 0.000 0.914 126 S CB 0.176 63.361 63.200 -0.024 0.000 0.776 126 S HN 0.749 nan 8.310 nan 0.000 0.523 127 G N 0.751 109.544 108.800 -0.013 0.000 2.176 127 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.232 127 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.232 127 G C 0.219 175.112 174.900 -0.013 0.000 0.986 127 G CA -0.332 44.765 45.100 -0.005 0.000 0.643 127 G HN 0.805 nan 8.290 nan 0.000 0.522 128 G N -1.034 107.744 108.800 -0.036 0.000 2.552 128 G HA2 0.844 4.801 3.960 -0.005 0.000 0.324 128 G HA3 0.844 4.801 3.960 -0.005 0.000 0.324 128 G C -0.148 174.685 174.900 -0.112 0.000 1.217 128 G CA -0.099 44.965 45.100 -0.060 0.000 0.989 128 G HN 1.698 nan 8.290 nan 0.000 0.490 129 A N 0.380 123.106 122.820 -0.157 0.000 3.124 129 A HA 0.603 4.921 4.320 -0.005 0.000 0.295 129 A C -0.138 177.262 177.584 -0.306 0.000 1.199 129 A CA -0.397 51.447 52.037 -0.321 0.000 0.845 129 A CB 0.305 19.058 19.000 -0.411 0.000 1.381 129 A HN 0.638 nan 8.150 nan 0.000 0.537 130 S N 0.487 116.040 115.700 -0.246 0.000 2.513 130 S HA 0.505 4.972 4.470 -0.005 0.000 0.276 130 S C 0.149 174.622 174.600 -0.213 0.000 1.254 130 S CA -0.322 57.756 58.200 -0.203 0.000 1.053 130 S CB 1.316 64.431 63.200 -0.143 0.000 0.958 130 S HN 0.580 nan 8.310 nan 0.000 0.491 131 V N 4.574 124.371 119.914 -0.196 0.000 2.357 131 V HA 0.410 4.527 4.120 -0.005 0.000 0.284 131 V C -0.213 175.915 176.094 0.057 0.000 1.018 131 V CA -0.609 61.656 62.300 -0.059 0.000 0.841 131 V CB 1.336 33.140 31.823 -0.031 0.000 0.991 131 V HN 0.654 nan 8.190 nan 0.000 0.437 132 V N 3.807 123.826 119.914 0.174 0.000 2.513 132 V HA 0.482 4.600 4.120 -0.005 0.000 0.299 132 V C -0.206 176.058 176.094 0.283 0.000 1.035 132 V CA -0.415 61.993 62.300 0.181 0.000 0.889 132 V CB 1.904 33.692 31.823 -0.058 0.000 0.988 132 V HN 0.951 nan 8.190 nan 0.000 0.440 133 c N 5.096 123.867 118.600 0.285 0.000 2.441 133 c HA 0.684 5.251 4.570 -0.005 0.000 0.318 133 c C -0.615 173.581 174.090 0.177 0.000 1.222 133 c CA -0.744 55.658 56.329 0.122 0.000 1.474 133 c CB 0.783 43.268 42.510 -0.042 0.000 2.125 133 c HN 0.669 nan 8.230 nan 0.000 0.479 134 F N 4.112 124.195 119.950 0.222 0.000 2.420 134 F HA 0.646 5.170 4.527 -0.005 0.000 0.342 134 F C -0.081 175.788 175.800 0.115 0.000 1.113 134 F CA -1.222 56.887 58.000 0.181 0.000 1.059 134 F CB 1.062 40.207 39.000 0.242 0.000 1.128 134 F HN 0.195 nan 8.300 nan 0.000 0.475 135 L N 4.710 126.129 121.223 0.326 0.000 2.353 135 L HA 0.412 4.749 4.340 -0.005 0.000 0.270 135 L C -0.481 176.630 176.870 0.401 0.000 1.003 135 L CA -0.359 54.632 54.840 0.251 0.000 0.862 135 L CB 0.539 42.665 42.059 0.110 0.000 1.221 135 L HN 0.382 nan 8.230 nan 0.000 0.430 136 N N 2.002 120.886 118.700 0.307 0.000 2.361 136 N HA 0.380 5.117 4.740 -0.005 0.000 0.302 136 N C -0.274 175.346 175.510 0.183 0.000 1.074 136 N CA -0.761 52.409 53.050 0.200 0.000 0.850 136 N CB 1.297 39.853 38.487 0.115 0.000 1.228 136 N HN 0.420 nan 8.380 nan 0.000 0.491 137 N N -0.128 118.584 118.700 0.020 0.000 2.727 137 N HA -0.210 4.527 4.740 -0.005 0.000 0.251 137 N C -1.299 174.262 175.510 0.084 0.000 1.040 137 N CA 0.591 53.633 53.050 -0.012 0.000 0.712 137 N CB -1.578 36.920 38.487 0.019 0.000 0.912 137 N HN 0.465 nan 8.380 nan 0.000 0.545 138 F N -1.889 118.110 119.950 0.081 0.000 2.523 138 F HA 0.847 5.370 4.527 -0.005 0.000 0.329 138 F C -0.248 175.724 175.800 0.286 0.000 1.061 138 F CA -1.429 56.599 58.000 0.046 0.000 0.967 138 F CB 1.238 40.083 39.000 -0.257 0.000 1.218 138 F HN 0.017 nan 8.300 nan 0.000 0.480 139 Y N 2.159 122.731 120.300 0.453 0.000 2.436 139 Y HA 0.469 5.016 4.550 -0.005 0.000 0.327 139 Y C -2.935 173.276 175.900 0.518 0.000 1.138 139 Y CA -2.322 56.062 58.100 0.473 0.000 1.042 139 Y CB 2.297 40.925 38.460 0.281 0.000 1.302 139 Y HN 0.505 nan 8.280 nan 0.000 0.439 140 P HA 0.111 nan 4.420 nan 0.000 0.277 140 P C -0.215 177.012 177.300 -0.122 0.000 1.276 140 P CA -0.101 62.537 63.100 -0.771 0.000 0.788 140 P CB 0.909 32.316 31.700 -0.489 0.000 1.114 141 K N -0.610 119.521 120.400 -0.448 0.000 2.365 141 K HA -0.013 4.304 4.320 -0.005 0.000 0.199 141 K C -0.185 176.428 176.600 0.021 0.000 1.045 141 K CA 0.839 56.858 56.287 -0.447 0.000 0.962 141 K CB -0.385 31.355 32.500 -1.266 0.000 0.759 141 K HN 0.313 nan 8.250 nan 0.000 0.469 142 D N 1.854 122.229 120.400 -0.041 0.000 2.343 142 D HA 0.210 4.847 4.640 -0.005 0.000 0.255 142 D C -0.398 175.926 176.300 0.040 0.000 1.187 142 D CA 0.253 54.233 54.000 -0.033 0.000 0.875 142 D CB 1.259 42.001 40.800 -0.097 0.000 1.136 142 D HN 0.215 nan 8.370 nan 0.000 0.469 143 I N 1.632 122.221 120.570 0.031 0.000 2.787 143 I HA 0.158 4.326 4.170 -0.005 0.000 0.294 143 I C -1.714 174.419 176.117 0.026 0.000 1.365 143 I CA -0.703 60.581 61.300 -0.027 0.000 1.029 143 I CB 2.621 40.412 38.000 -0.348 0.000 1.313 143 I HN 0.147 nan 8.210 nan 0.000 0.431 144 N N 4.846 123.544 118.700 -0.004 0.000 2.321 144 N HA 0.680 5.417 4.740 -0.005 0.000 0.299 144 N C -1.868 173.634 175.510 -0.014 0.000 1.048 144 N CA -0.365 52.699 53.050 0.023 0.000 0.836 144 N CB 2.119 40.611 38.487 0.009 0.000 1.269 144 N HN 0.266 nan 8.380 nan 0.000 0.486 145 V N 2.878 122.799 119.914 0.011 0.000 2.495 145 V HA 0.464 4.581 4.120 -0.005 0.000 0.298 145 V C -0.255 175.811 176.094 -0.047 0.000 1.031 145 V CA -0.745 61.515 62.300 -0.066 0.000 0.871 145 V CB 1.391 33.174 31.823 -0.067 0.000 0.988 145 V HN 0.663 nan 8.190 nan 0.000 0.432 146 K N 3.674 123.997 120.400 -0.129 0.000 2.345 146 K HA 0.498 4.815 4.320 -0.005 0.000 0.255 146 K C -1.786 174.726 176.600 -0.147 0.000 0.934 146 K CA -0.531 55.723 56.287 -0.055 0.000 0.801 146 K CB 1.465 33.949 32.500 -0.028 0.000 1.137 146 K HN 0.589 nan 8.250 nan 0.000 0.424 147 W N 3.304 124.607 121.300 0.005 0.000 2.496 147 W HA 0.440 5.097 4.660 -0.005 0.000 0.327 147 W C -0.342 176.163 176.519 -0.023 0.000 1.086 147 W CA -0.505 56.842 57.345 0.003 0.000 1.222 147 W CB 1.616 31.088 29.460 0.019 0.000 1.304 147 W HN 0.297 nan 8.180 nan 0.000 0.547 148 K N 3.667 124.194 120.400 0.211 0.000 2.378 148 K HA 0.615 4.932 4.320 -0.005 0.000 0.252 148 K C -1.066 175.539 176.600 0.008 0.000 0.931 148 K CA -0.832 55.496 56.287 0.069 0.000 0.794 148 K CB 2.271 34.768 32.500 -0.004 0.000 1.181 148 K HN 0.335 nan 8.250 nan 0.000 0.425 149 I N 2.469 122.972 120.570 -0.113 0.000 2.406 149 I HA 0.118 4.285 4.170 -0.005 0.000 0.290 149 I C -0.535 175.412 176.117 -0.283 0.000 0.999 149 I CA -0.514 60.589 61.300 -0.327 0.000 1.124 149 I CB 1.710 39.450 38.000 -0.433 0.000 1.289 149 I HN 0.679 nan 8.210 nan 0.000 0.441 150 D N 5.234 125.451 120.400 -0.304 0.000 2.737 150 D HA -0.204 4.434 4.640 -0.005 0.000 0.233 150 D C 1.148 177.382 176.300 -0.110 0.000 1.155 150 D CA 1.723 55.624 54.000 -0.166 0.000 0.667 150 D CB -0.972 39.790 40.800 -0.063 0.000 1.060 150 D HN 1.144 nan 8.370 nan 0.000 0.427 151 G N -1.232 107.501 108.800 -0.112 0.000 2.162 151 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.260 151 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.260 151 G C 0.295 175.163 174.900 -0.054 0.000 0.976 151 G CA 0.718 45.775 45.100 -0.071 0.000 0.655 151 G HN 0.892 nan 8.290 nan 0.000 0.533 152 S N -0.299 115.364 115.700 -0.062 0.000 2.472 152 S HA 0.546 5.013 4.470 -0.005 0.000 0.303 152 S C 0.156 174.738 174.600 -0.031 0.000 1.099 152 S CA -0.061 58.112 58.200 -0.043 0.000 1.077 152 S CB 1.440 64.612 63.200 -0.047 0.000 1.031 152 S HN 0.488 nan 8.310 nan 0.000 0.487 153 E N 1.993 122.189 120.200 -0.007 0.000 2.452 153 E HA 0.088 4.435 4.350 -0.005 0.000 0.261 153 E C -0.326 176.287 176.600 0.021 0.000 0.987 153 E CA 0.038 56.451 56.400 0.021 0.000 0.926 153 E CB 0.447 30.161 29.700 0.024 0.000 0.934 153 E HN 0.415 nan 8.360 nan 0.000 0.452 154 R N 3.072 123.609 120.500 0.062 0.000 2.502 154 R HA 0.162 4.499 4.340 -0.005 0.000 0.300 154 R C -0.335 176.011 176.300 0.078 0.000 0.984 154 R CA -0.089 56.035 56.100 0.039 0.000 0.882 154 R CB 1.051 31.357 30.300 0.009 0.000 1.180 154 R HN 0.666 nan 8.270 nan 0.000 0.444 155 Q N 1.608 121.434 119.800 0.043 0.000 2.422 155 Q HA 0.285 4.622 4.340 -0.005 0.000 0.255 155 Q C -0.273 175.737 176.000 0.016 0.000 0.864 155 Q CA -0.258 55.578 55.803 0.055 0.000 0.968 155 Q CB 0.451 29.225 28.738 0.060 0.000 1.130 155 Q HN 0.509 nan 8.270 nan 0.000 0.556 156 N N 1.047 119.746 118.700 -0.002 0.000 2.458 156 N HA 0.097 4.834 4.740 -0.005 0.000 0.258 156 N C 0.761 176.244 175.510 -0.045 0.000 1.219 156 N CA 1.425 54.467 53.050 -0.013 0.000 0.902 156 N CB 0.896 39.377 38.487 -0.009 0.000 1.076 156 N HN 0.476 nan 8.380 nan 0.000 0.455 157 G N 0.034 108.808 108.800 -0.042 0.000 2.143 157 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.249 157 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.249 157 G C -0.174 174.656 174.900 -0.118 0.000 0.981 157 G CA 0.088 45.145 45.100 -0.072 0.000 0.665 157 G HN 0.470 nan 8.290 nan 0.000 0.528 158 V N 0.744 120.604 119.914 -0.090 0.000 2.465 158 V HA 0.715 4.832 4.120 -0.005 0.000 0.279 158 V C 0.258 176.342 176.094 -0.017 0.000 1.045 158 V CA -0.531 61.712 62.300 -0.094 0.000 0.938 158 V CB 1.662 33.482 31.823 -0.004 0.000 0.986 158 V HN 0.452 nan 8.190 nan 0.000 0.467 159 L N 6.074 127.283 121.223 -0.024 0.000 2.376 159 L HA 0.643 4.980 4.340 -0.005 0.000 0.275 159 L C -0.527 176.324 176.870 -0.032 0.000 0.987 159 L CA 0.042 54.876 54.840 -0.011 0.000 0.828 159 L CB 1.648 43.691 42.059 -0.025 0.000 1.249 159 L HN 0.593 nan 8.230 nan 0.000 0.409 160 N N 2.593 121.236 118.700 -0.094 0.000 2.335 160 N HA 0.625 5.362 4.740 -0.005 0.000 0.304 160 N C -1.407 173.817 175.510 -0.478 0.000 1.135 160 N CA -0.551 52.279 53.050 -0.367 0.000 0.817 160 N CB 2.191 40.302 38.487 -0.627 0.000 1.294 160 N HN 0.504 nan 8.380 nan 0.000 0.497 161 S N 0.493 115.819 115.700 -0.623 0.000 2.546 161 S HA 0.609 5.076 4.470 -0.005 0.000 0.272 161 S C -1.915 172.471 174.600 -0.356 0.000 1.140 161 S CA -0.726 57.285 58.200 -0.315 0.000 0.920 161 S CB 0.773 63.931 63.200 -0.069 0.000 1.083 161 S HN 0.423 nan 8.310 nan 0.000 0.476 162 W N 3.263 124.632 121.300 0.115 0.000 2.702 162 W HA 0.341 4.999 4.660 -0.004 0.000 0.331 162 W C 0.441 177.021 176.519 0.101 0.000 1.049 162 W CA -0.760 56.664 57.345 0.131 0.000 1.230 162 W CB 1.667 31.209 29.460 0.138 0.000 1.408 162 W HN 0.794 nan 8.180 nan 0.000 0.492 163 T N -0.945 113.781 114.554 0.286 0.000 2.828 163 T HA 0.173 4.520 4.350 -0.005 0.000 0.290 163 T C 0.138 174.972 174.700 0.223 0.000 1.019 163 T CA -0.444 61.761 62.100 0.174 0.000 1.031 163 T CB 1.445 70.349 68.868 0.059 0.000 1.001 163 T HN 0.169 nan 8.240 nan 0.000 0.531 164 D N 0.544 121.028 120.400 0.139 0.000 2.398 164 D HA 0.136 4.773 4.640 -0.005 0.000 0.247 164 D C 0.373 176.664 176.300 -0.014 0.000 1.227 164 D CA -0.317 53.764 54.000 0.134 0.000 0.980 164 D CB 0.378 41.226 40.800 0.081 0.000 1.106 164 D HN 0.718 nan 8.370 nan 0.000 0.493 165 Q N 0.667 120.400 119.800 -0.113 0.000 2.300 165 Q HA -0.023 4.314 4.340 -0.005 0.000 0.280 165 Q C -0.700 175.134 176.000 -0.277 0.000 1.033 165 Q CA -0.005 55.491 55.803 -0.511 0.000 0.903 165 Q CB 0.479 28.986 28.738 -0.385 0.000 1.195 165 Q HN 0.271 nan 8.270 nan 0.000 0.386 166 D N 1.186 121.399 120.400 -0.313 0.000 2.389 166 D HA -0.023 4.614 4.640 -0.005 0.000 0.247 166 D C 0.895 177.118 176.300 -0.129 0.000 1.128 166 D CA 0.476 54.368 54.000 -0.179 0.000 0.884 166 D CB 0.956 41.655 40.800 -0.169 0.000 1.194 166 D HN 0.588 nan 8.370 nan 0.000 0.441 167 S N 2.789 118.438 115.700 -0.085 0.000 2.423 167 S HA -0.149 4.318 4.470 -0.005 0.000 0.231 167 S C 1.586 176.151 174.600 -0.058 0.000 1.014 167 S CA 0.677 58.841 58.200 -0.060 0.000 0.965 167 S CB -0.014 63.161 63.200 -0.041 0.000 0.785 167 S HN 0.354 nan 8.310 nan 0.000 0.495 168 K N 1.694 122.056 120.400 -0.063 0.000 2.168 168 K HA 0.098 4.415 4.320 -0.005 0.000 0.201 168 K C 1.268 177.832 176.600 -0.061 0.000 1.049 168 K CA 1.357 57.612 56.287 -0.053 0.000 0.974 168 K CB 0.001 32.473 32.500 -0.046 0.000 0.792 168 K HN 0.642 nan 8.250 nan 0.000 0.463 169 D N -2.280 118.074 120.400 -0.078 0.000 2.520 169 D HA 0.135 4.772 4.640 -0.005 0.000 0.223 169 D C -0.411 175.823 176.300 -0.110 0.000 1.186 169 D CA 0.021 53.973 54.000 -0.079 0.000 0.821 169 D CB 0.383 41.147 40.800 -0.061 0.000 1.072 169 D HN -0.092 nan 8.370 nan 0.000 0.518 170 S N -0.682 114.934 115.700 -0.140 0.000 3.380 170 S HA -0.186 4.281 4.470 -0.005 0.000 0.300 170 S C 0.646 175.114 174.600 -0.219 0.000 1.255 170 S CA 1.178 59.269 58.200 -0.183 0.000 0.963 170 S CB -2.507 60.596 63.200 -0.162 0.000 1.106 170 S HN 0.865 nan 8.310 nan 0.000 0.629 171 T N -1.248 113.179 114.554 -0.212 0.000 2.862 171 T HA 0.717 5.064 4.350 -0.005 0.000 0.276 171 T C -0.227 174.165 174.700 -0.514 0.000 0.974 171 T CA -0.541 61.449 62.100 -0.182 0.000 0.966 171 T CB 0.845 69.661 68.868 -0.088 0.000 1.072 171 T HN 0.177 nan 8.240 nan 0.000 0.538 172 Y N -0.757 119.339 120.300 -0.340 0.000 2.509 172 Y HA 0.655 5.202 4.550 -0.005 0.000 0.341 172 Y C 0.517 175.886 175.900 -0.886 0.000 1.038 172 Y CA -0.805 56.967 58.100 -0.546 0.000 1.089 172 Y CB 2.582 40.669 38.460 -0.623 0.000 1.241 172 Y HN 0.771 nan 8.280 nan 0.000 0.468 173 S N 2.462 117.984 115.700 -0.297 0.000 2.595 173 S HA 0.715 5.182 4.470 -0.005 0.000 0.281 173 S C -1.360 173.356 174.600 0.192 0.000 1.117 173 S CA -0.929 57.215 58.200 -0.094 0.000 0.873 173 S CB 2.027 65.190 63.200 -0.062 0.000 1.108 173 S HN 0.658 nan 8.310 nan 0.000 0.477 174 M N 2.313 122.100 119.600 0.312 0.000 2.433 174 M HA 0.588 5.065 4.480 -0.005 0.000 0.290 174 M C -1.430 174.939 176.300 0.115 0.000 1.173 174 M CA -0.397 54.989 55.300 0.145 0.000 0.905 174 M CB 1.956 34.675 32.600 0.199 0.000 1.692 174 M HN 0.706 nan 8.290 nan 0.000 0.462 175 S N 2.464 118.171 115.700 0.013 0.000 2.482 175 S HA 0.752 5.220 4.470 -0.005 0.000 0.303 175 S C -0.951 173.676 174.600 0.045 0.000 1.091 175 S CA -0.593 57.720 58.200 0.189 0.000 1.057 175 S CB 1.849 65.208 63.200 0.265 0.000 1.031 175 S HN 0.729 nan 8.310 nan 0.000 0.485 176 S N 1.910 117.712 115.700 0.171 0.000 2.532 176 S HA 0.734 5.201 4.470 -0.005 0.000 0.299 176 S C -1.113 173.694 174.600 0.346 0.000 1.105 176 S CA -0.424 57.910 58.200 0.223 0.000 1.018 176 S CB 1.352 64.747 63.200 0.325 0.000 1.021 176 S HN 0.845 nan 8.310 nan 0.000 0.483 177 T N 4.928 119.576 114.554 0.157 0.000 2.881 177 T HA 0.386 4.733 4.350 -0.005 0.000 0.291 177 T C -0.734 173.802 174.700 -0.275 0.000 0.990 177 T CA -0.463 61.628 62.100 -0.015 0.000 0.976 177 T CB 1.008 69.860 68.868 -0.026 0.000 0.970 177 T HN 0.616 nan 8.240 nan 0.000 0.438 178 L N 3.696 124.539 121.223 -0.633 0.000 2.295 178 L HA 0.307 4.644 4.340 -0.005 0.000 0.288 178 L C -0.000 176.662 176.870 -0.346 0.000 1.079 178 L CA -0.147 54.282 54.840 -0.685 0.000 0.830 178 L CB 0.479 41.909 42.059 -1.048 0.000 1.200 178 L HN 0.669 nan 8.230 nan 0.000 0.438 179 T N 6.258 120.678 114.554 -0.222 0.000 2.811 179 T HA 0.434 4.781 4.350 -0.005 0.000 0.309 179 T C 0.091 174.729 174.700 -0.104 0.000 1.005 179 T CA -0.214 61.801 62.100 -0.141 0.000 0.955 179 T CB 0.152 68.963 68.868 -0.096 0.000 0.970 179 T HN 0.343 nan 8.240 nan 0.000 0.496 180 L N 2.589 123.757 121.223 -0.091 0.000 2.313 180 L HA 0.606 4.943 4.340 -0.005 0.000 0.268 180 L C 1.172 178.034 176.870 -0.014 0.000 1.010 180 L CA -1.255 53.571 54.840 -0.023 0.000 0.814 180 L CB 1.466 43.551 42.059 0.044 0.000 1.304 180 L HN 0.516 nan 8.230 nan 0.000 0.441 181 T N -2.998 111.572 114.554 0.027 0.000 2.868 181 T HA 0.125 4.472 4.350 -0.005 0.000 0.292 181 T C 0.844 175.586 174.700 0.070 0.000 1.028 181 T CA -0.637 61.481 62.100 0.030 0.000 1.059 181 T CB 1.383 70.274 68.868 0.038 0.000 0.991 181 T HN 0.689 nan 8.240 nan 0.000 0.531 182 K N 0.340 120.773 120.400 0.056 0.000 2.103 182 K HA -0.213 4.104 4.320 -0.005 0.000 0.207 182 K C 1.634 178.322 176.600 0.146 0.000 1.048 182 K CA 1.752 58.104 56.287 0.108 0.000 0.930 182 K CB -0.335 32.205 32.500 0.067 0.000 0.716 182 K HN 0.669 nan 8.250 nan 0.000 0.444 183 D N 0.765 121.221 120.400 0.094 0.000 2.106 183 D HA -0.202 4.435 4.640 -0.005 0.000 0.191 183 D C 1.768 178.131 176.300 0.104 0.000 0.997 183 D CA 1.361 55.409 54.000 0.079 0.000 0.834 183 D CB 0.004 40.836 40.800 0.053 0.000 0.956 183 D HN 0.356 nan 8.370 nan 0.000 0.448 184 E N -1.457 118.825 120.200 0.137 0.000 2.106 184 E HA -0.201 4.146 4.350 -0.005 0.000 0.192 184 E C 2.013 178.797 176.600 0.306 0.000 0.984 184 E CA 0.449 56.966 56.400 0.195 0.000 0.806 184 E CB -0.168 29.642 29.700 0.184 0.000 0.750 184 E HN 0.333 nan 8.360 nan 0.000 0.458 185 Y N 1.799 122.196 120.300 0.161 0.000 2.207 185 Y HA -0.176 4.371 4.550 -0.005 0.000 0.287 185 Y C 1.436 177.462 175.900 0.209 0.000 1.156 185 Y CA 1.806 60.027 58.100 0.202 0.000 1.182 185 Y CB 0.050 38.542 38.460 0.054 0.000 0.979 185 Y HN 0.045 nan 8.280 nan 0.000 0.521 186 E N -0.310 119.947 120.200 0.095 0.000 2.511 186 E HA -0.047 4.300 4.350 -0.005 0.000 0.196 186 E C 1.496 178.051 176.600 -0.075 0.000 1.066 186 E CA 0.090 56.477 56.400 -0.023 0.000 0.871 186 E CB 0.022 29.746 29.700 0.039 0.000 0.863 186 E HN 0.514 nan 8.360 nan 0.000 0.520 187 R N 0.099 120.533 120.500 -0.110 0.000 2.362 187 R HA 0.151 4.488 4.340 -0.005 0.000 0.227 187 R C 0.218 176.104 176.300 -0.689 0.000 0.905 187 R CA 0.219 56.113 56.100 -0.342 0.000 1.067 187 R CB 0.550 30.628 30.300 -0.371 0.000 1.078 187 R HN 0.141 nan 8.270 nan 0.000 0.516 188 H N -1.079 117.956 119.070 -0.059 0.000 2.928 188 H HA 0.319 4.872 4.556 -0.005 0.000 0.371 188 H C 0.109 175.330 175.328 -0.178 0.000 1.186 188 H CA -0.752 55.210 56.048 -0.144 0.000 1.134 188 H CB 1.948 31.587 29.762 -0.206 0.000 1.824 188 H HN -0.119 nan 8.280 nan 0.000 0.554 189 N N 0.172 118.787 118.700 -0.142 0.000 2.646 189 N HA -0.033 4.705 4.740 -0.005 0.000 0.214 189 N C 0.274 175.667 175.510 -0.195 0.000 1.042 189 N CA 0.390 53.371 53.050 -0.113 0.000 0.925 189 N CB 0.640 39.077 38.487 -0.083 0.000 1.383 189 N HN 0.508 nan 8.380 nan 0.000 0.439 190 S N 0.273 115.756 115.700 -0.363 0.000 2.489 190 S HA 0.548 5.015 4.470 -0.005 0.000 0.291 190 S C -1.094 173.103 174.600 -0.673 0.000 1.151 190 S CA -0.574 57.410 58.200 -0.360 0.000 1.082 190 S CB 0.865 63.937 63.200 -0.213 0.000 1.019 190 S HN 0.122 nan 8.310 nan 0.000 0.492 191 Y N 0.749 120.790 120.300 -0.432 0.000 2.361 191 Y HA 0.546 5.093 4.550 -0.005 0.000 0.337 191 Y C 0.232 176.014 175.900 -0.197 0.000 0.965 191 Y CA -0.603 57.304 58.100 -0.320 0.000 1.091 191 Y CB 2.643 40.763 38.460 -0.568 0.000 1.182 191 Y HN 0.725 nan 8.280 nan 0.000 0.450 192 T N 2.753 117.372 114.554 0.109 0.000 2.881 192 T HA 0.460 4.807 4.350 -0.005 0.000 0.290 192 T C -1.070 173.547 174.700 -0.140 0.000 1.000 192 T CA -0.711 61.386 62.100 -0.004 0.000 0.978 192 T CB 0.590 69.427 68.868 -0.052 0.000 0.997 192 T HN 0.763 nan 8.240 nan 0.000 0.443 193 c N 2.449 120.814 118.600 -0.391 0.000 2.379 193 c HA 0.818 5.385 4.570 -0.005 0.000 0.323 193 c C -0.412 173.430 174.090 -0.414 0.000 1.262 193 c CA -0.810 55.052 56.329 -0.778 0.000 1.581 193 c CB 0.217 41.953 42.510 -1.290 0.000 2.221 193 c HN 0.914 nan 8.230 nan 0.000 0.497 194 E N 2.192 122.177 120.200 -0.359 0.000 2.199 194 E HA 0.618 4.965 4.350 -0.005 0.000 0.265 194 E C -0.624 175.865 176.600 -0.184 0.000 0.882 194 E CA -0.385 55.892 56.400 -0.205 0.000 0.759 194 E CB 2.175 31.793 29.700 -0.137 0.000 1.148 194 E HN 0.963 nan 8.360 nan 0.000 0.412 195 A N 2.724 125.458 122.820 -0.143 0.000 2.271 195 A HA 0.507 4.824 4.320 -0.005 0.000 0.317 195 A C -0.334 177.202 177.584 -0.080 0.000 1.245 195 A CA -0.546 51.415 52.037 -0.126 0.000 0.857 195 A CB 0.939 19.853 19.000 -0.143 0.000 1.175 195 A HN 0.479 nan 8.150 nan 0.000 0.512 196 T N 3.237 117.754 114.554 -0.061 0.000 2.771 196 T HA 0.551 4.898 4.350 -0.005 0.000 0.281 196 T C -0.570 174.137 174.700 0.013 0.000 0.982 196 T CA -0.065 62.020 62.100 -0.025 0.000 0.978 196 T CB 0.376 69.227 68.868 -0.028 0.000 0.930 196 T HN 0.727 nan 8.240 nan 0.000 0.447 197 H N 1.805 120.815 119.070 -0.099 0.000 3.012 197 H HA 0.236 4.790 4.556 -0.004 0.000 0.367 197 H C 0.569 175.867 175.328 -0.050 0.000 1.211 197 H CA -0.756 55.230 56.048 -0.104 0.000 1.139 197 H CB 1.836 31.513 29.762 -0.141 0.000 1.838 197 H HN 0.638 nan 8.280 nan 0.000 0.550 198 K N 0.232 120.314 120.400 -0.531 0.000 2.442 198 K HA -0.077 4.240 4.320 -0.005 0.000 0.198 198 K C 1.075 177.599 176.600 -0.127 0.000 1.044 198 K CA 1.885 57.997 56.287 -0.291 0.000 0.948 198 K CB -0.110 32.202 32.500 -0.313 0.000 0.762 198 K HN 0.448 nan 8.250 nan 0.000 0.472 199 T N -2.369 112.181 114.554 -0.005 0.000 3.160 199 T HA 0.023 4.370 4.350 -0.005 0.000 0.257 199 T C 0.577 175.334 174.700 0.094 0.000 1.147 199 T CA 0.067 62.249 62.100 0.136 0.000 1.064 199 T CB 0.057 69.110 68.868 0.308 0.000 0.949 199 T HN 0.197 nan 8.240 nan 0.000 0.526 200 S N 0.177 115.914 115.700 0.062 0.000 2.550 200 S HA 0.456 4.923 4.470 -0.005 0.000 0.270 200 S C 0.835 175.441 174.600 0.011 0.000 1.145 200 S CA -0.111 58.109 58.200 0.034 0.000 0.852 200 S CB 1.583 64.805 63.200 0.037 0.000 1.119 200 S HN 0.329 nan 8.310 nan 0.000 0.465 201 T N 0.292 114.848 114.554 0.005 0.000 3.113 201 T HA 0.290 4.638 4.350 -0.005 0.000 0.256 201 T C 0.499 175.195 174.700 -0.006 0.000 1.131 201 T CA 0.123 62.220 62.100 -0.004 0.000 1.074 201 T CB -0.168 68.698 68.868 -0.004 0.000 0.944 201 T HN 0.354 nan 8.240 nan 0.000 0.516 202 S N 2.692 118.390 115.700 -0.003 0.000 2.532 202 S HA 0.624 5.091 4.470 -0.005 0.000 0.301 202 S C -2.701 171.892 174.600 -0.011 0.000 1.083 202 S CA -1.304 56.891 58.200 -0.008 0.000 1.025 202 S CB 1.855 65.051 63.200 -0.008 0.000 1.056 202 S HN 0.247 nan 8.310 nan 0.000 0.494 203 P HA 0.259 nan 4.420 nan 0.000 0.272 203 P C -0.851 176.429 177.300 -0.033 0.000 1.223 203 P CA -0.412 62.669 63.100 -0.030 0.000 0.784 203 P CB 0.384 32.059 31.700 -0.042 0.000 0.923 204 I N 2.283 122.827 120.570 -0.042 0.000 2.337 204 I HA 0.127 4.294 4.170 -0.005 0.000 0.291 204 I C 0.286 176.362 176.117 -0.069 0.000 1.046 204 I CA -0.454 60.819 61.300 -0.046 0.000 1.324 204 I CB 0.743 38.717 38.000 -0.043 0.000 1.409 204 I HN 0.040 nan 8.210 nan 0.000 0.494 205 V N 7.804 127.682 119.914 -0.060 0.000 2.398 205 V HA 0.435 4.552 4.120 -0.005 0.000 0.286 205 V C 0.177 176.231 176.094 -0.066 0.000 1.026 205 V CA -0.804 61.453 62.300 -0.073 0.000 0.868 205 V CB 1.804 33.593 31.823 -0.056 0.000 0.982 205 V HN 0.548 nan 8.190 nan 0.000 0.443 206 K N 2.600 122.949 120.400 -0.085 0.000 2.397 206 K HA 0.763 5.080 4.320 -0.005 0.000 0.253 206 K C -0.692 175.893 176.600 -0.024 0.000 0.932 206 K CA -0.329 55.925 56.287 -0.055 0.000 0.795 206 K CB 2.159 34.611 32.500 -0.080 0.000 1.159 206 K HN 0.687 nan 8.250 nan 0.000 0.424 207 S N 2.263 117.984 115.700 0.036 0.000 2.579 207 S HA 0.841 5.309 4.470 -0.005 0.000 0.272 207 S C -1.646 173.065 174.600 0.184 0.000 1.141 207 S CA -0.742 57.492 58.200 0.055 0.000 0.843 207 S CB 0.675 63.869 63.200 -0.011 0.000 1.122 207 S HN 0.437 nan 8.310 nan 0.000 0.468 208 F N 0.940 120.954 119.950 0.107 0.000 2.643 208 F HA 0.700 5.224 4.527 -0.005 0.000 0.314 208 F C -0.974 174.925 175.800 0.166 0.000 1.096 208 F CA -1.070 56.997 58.000 0.110 0.000 0.953 208 F CB 0.956 40.017 39.000 0.101 0.000 1.345 208 F HN 0.375 nan 8.300 nan 0.000 0.468 209 N N 1.879 120.727 118.700 0.247 0.000 2.400 209 N HA 0.276 5.013 4.740 -0.005 0.000 0.288 209 N C 0.681 176.403 175.510 0.354 0.000 1.024 209 N CA -0.656 52.495 53.050 0.169 0.000 0.894 209 N CB 2.370 40.913 38.487 0.094 0.000 1.173 209 N HN 0.870 nan 8.380 nan 0.000 0.487 210 R N 2.132 122.817 120.500 0.308 0.000 2.119 210 R HA -0.145 4.192 4.340 -0.005 0.000 0.246 210 R C 0.394 176.811 176.300 0.194 0.000 1.146 210 R CA 1.677 57.953 56.100 0.293 0.000 0.962 210 R CB 0.095 30.399 30.300 0.008 0.000 0.863 210 R HN 0.440 nan 8.270 nan 0.000 0.442 211 N N 0.571 119.343 118.700 0.120 0.000 2.515 211 N HA -0.068 4.669 4.740 -0.005 0.000 0.185 211 N C 0.402 175.965 175.510 0.088 0.000 1.109 211 N CA 0.755 53.853 53.050 0.081 0.000 0.903 211 N CB 0.297 38.810 38.487 0.043 0.000 0.969 211 N HN 0.459 nan 8.380 nan 0.000 0.450 212 E N -0.514 119.760 120.200 0.122 0.000 2.474 212 E HA 0.111 4.458 4.350 -0.005 0.000 0.195 212 E C 0.168 176.826 176.600 0.097 0.000 1.039 212 E CA -0.178 56.284 56.400 0.103 0.000 0.881 212 E CB 0.406 30.174 29.700 0.114 0.000 0.970 212 E HN 0.185 nan 8.360 nan 0.000 0.486 213 C N 0.000 119.367 119.300 0.112 0.000 2.653 213 C HA 0.000 4.457 4.460 -0.005 0.000 0.325 213 C CA 0.000 59.059 59.018 0.068 0.000 1.963 213 C CB 0.000 27.788 27.740 0.080 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568