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 3bae_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVNLGEQAS IScRSSSNGH TYLEWYLQRP GQSPKLLIYQ DATA SEQUENCE VSTRFSGVPD RFSGSGSGTD FTLRISRVEA EDLGVYYcFQ ASLVPLTFGA DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE 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 0.000 176.293 176.300 -0.011 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.011 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 V N 1.016 120.914 119.914 -0.026 0.000 2.389 2 V HA 0.253 4.364 4.120 -0.015 0.000 0.264 2 V C 0.295 176.381 176.094 -0.013 0.000 1.049 2 V CA -0.653 61.633 62.300 -0.024 0.000 0.932 2 V CB 0.371 32.163 31.823 -0.052 0.000 1.011 2 V HN 0.530 nan 8.190 nan 0.000 0.475 3 L N 7.249 128.476 121.223 0.008 0.000 2.331 3 L HA 0.455 4.786 4.340 -0.015 0.000 0.278 3 L C 0.000 176.890 176.870 0.033 0.000 1.106 3 L CA 0.428 55.283 54.840 0.025 0.000 0.824 3 L CB 0.936 43.014 42.059 0.031 0.000 1.142 3 L HN 0.488 nan 8.230 nan 0.000 0.443 4 M N 4.861 124.489 119.600 0.046 0.000 2.044 4 M HA 0.294 4.765 4.480 -0.015 0.000 0.333 4 M C -0.411 175.940 176.300 0.085 0.000 1.004 4 M CA -0.137 55.197 55.300 0.056 0.000 0.954 4 M CB 0.688 33.310 32.600 0.036 0.000 1.468 4 M HN 0.523 nan 8.290 nan 0.000 0.414 5 T N 3.850 118.457 114.554 0.087 0.000 2.753 5 T HA 0.392 4.733 4.350 -0.015 0.000 0.297 5 T C 0.218 174.987 174.700 0.114 0.000 0.981 5 T CA -0.402 61.752 62.100 0.091 0.000 0.956 5 T CB 0.835 69.746 68.868 0.071 0.000 0.936 5 T HN 0.491 nan 8.240 nan 0.000 0.463 6 Q N 2.069 121.945 119.800 0.128 0.000 2.243 6 Q HA 0.537 4.868 4.340 -0.015 0.000 0.252 6 Q C -0.395 175.678 176.000 0.122 0.000 0.909 6 Q CA -0.508 55.391 55.803 0.160 0.000 0.922 6 Q CB 1.294 30.144 28.738 0.187 0.000 1.215 6 Q HN 0.517 nan 8.270 nan 0.000 0.427 7 T N 3.360 117.989 114.554 0.125 0.000 2.921 7 T HA 0.454 4.795 4.350 -0.015 0.000 0.297 7 T C -2.520 172.224 174.700 0.074 0.000 1.013 7 T CA -1.293 60.856 62.100 0.082 0.000 0.990 7 T CB 1.657 70.564 68.868 0.064 0.000 1.023 7 T HN 0.415 nan 8.240 nan 0.000 0.447 8 P HA 0.377 nan 4.420 nan 0.000 0.276 8 P C 0.469 177.795 177.300 0.044 0.000 1.261 8 P CA -0.657 62.465 63.100 0.037 0.000 0.800 8 P CB 1.272 32.984 31.700 0.021 0.000 1.066 9 L N -0.829 120.412 121.223 0.030 0.000 2.313 9 L HA 0.048 4.379 4.340 -0.015 0.000 0.214 9 L C 1.440 178.318 176.870 0.013 0.000 1.119 9 L CA 1.111 55.966 54.840 0.024 0.000 0.809 9 L CB -0.235 41.830 42.059 0.010 0.000 0.933 9 L HN 0.390 nan 8.230 nan 0.000 0.449 10 S N 0.137 115.841 115.700 0.008 0.000 2.532 10 S HA 0.544 5.004 4.470 -0.015 0.000 0.299 10 S C -1.023 173.592 174.600 0.026 0.000 1.105 10 S CA -0.527 57.679 58.200 0.011 0.000 1.018 10 S CB 1.625 64.812 63.200 -0.021 0.000 1.021 10 S HN 0.036 nan 8.310 nan 0.000 0.483 11 L N 6.854 128.105 121.223 0.045 0.000 2.481 11 L HA 0.577 4.908 4.340 -0.015 0.000 0.255 11 L C -2.792 174.120 176.870 0.070 0.000 1.192 11 L CA -1.698 53.166 54.840 0.040 0.000 0.924 11 L CB 1.252 43.316 42.059 0.009 0.000 1.179 11 L HN 0.385 nan 8.230 nan 0.000 0.491 12 P HA 0.270 nan 4.420 nan 0.000 0.268 12 P C -1.061 176.288 177.300 0.082 0.000 1.204 12 P CA 0.150 63.335 63.100 0.142 0.000 0.768 12 P CB 0.966 32.802 31.700 0.227 0.000 0.842 13 V N 0.424 120.376 119.914 0.063 0.000 3.049 13 V HA 0.570 4.681 4.120 -0.015 0.000 0.309 13 V C -0.754 175.348 176.094 0.013 0.000 1.148 13 V CA -1.049 61.265 62.300 0.024 0.000 0.990 13 V CB 2.447 34.271 31.823 0.002 0.000 1.039 13 V HN 0.251 nan 8.190 nan 0.000 0.430 14 N N 2.161 120.860 118.700 -0.002 0.000 2.499 14 N HA 0.481 5.212 4.740 -0.015 0.000 0.281 14 N C -0.510 174.990 175.510 -0.017 0.000 1.098 14 N CA -0.384 52.658 53.050 -0.012 0.000 0.979 14 N CB 1.557 40.035 38.487 -0.016 0.000 1.121 14 N HN 0.616 nan 8.380 nan 0.000 0.466 15 L N 1.212 122.425 121.223 -0.016 0.000 2.525 15 L HA 0.087 4.418 4.340 -0.015 0.000 0.278 15 L C 1.728 178.583 176.870 -0.026 0.000 1.218 15 L CA 1.193 56.022 54.840 -0.018 0.000 0.878 15 L CB -0.561 41.491 42.059 -0.012 0.000 1.127 15 L HN 0.936 nan 8.230 nan 0.000 0.492 16 G N 1.758 110.537 108.800 -0.035 0.000 2.213 16 G HA2 -0.205 3.746 3.960 -0.015 0.000 0.236 16 G HA3 -0.205 3.746 3.960 -0.015 0.000 0.236 16 G C 0.375 175.248 174.900 -0.046 0.000 0.991 16 G CA 0.039 45.116 45.100 -0.039 0.000 0.629 16 G HN 0.548 nan 8.290 nan 0.000 0.517 17 E N 0.853 121.025 120.200 -0.046 0.000 2.314 17 E HA 0.468 4.809 4.350 -0.015 0.000 0.262 17 E C 0.723 177.280 176.600 -0.072 0.000 1.093 17 E CA -0.388 55.982 56.400 -0.050 0.000 0.908 17 E CB 0.528 30.205 29.700 -0.038 0.000 1.091 17 E HN 0.645 nan 8.360 nan 0.000 0.425 18 Q N 0.231 119.986 119.800 -0.075 0.000 2.312 18 Q HA 0.586 4.917 4.340 -0.015 0.000 0.236 18 Q C -1.132 174.807 176.000 -0.102 0.000 0.965 18 Q CA -0.734 55.009 55.803 -0.100 0.000 0.894 18 Q CB 1.248 29.933 28.738 -0.088 0.000 1.225 18 Q HN 0.427 nan 8.270 nan 0.000 0.478 19 A N 1.213 123.949 122.820 -0.139 0.000 2.539 19 A HA 0.692 5.002 4.320 -0.015 0.000 0.296 19 A C -1.243 176.237 177.584 -0.173 0.000 1.073 19 A CA -0.492 51.459 52.037 -0.145 0.000 0.700 19 A CB 2.381 21.281 19.000 -0.166 0.000 1.296 19 A HN 0.708 nan 8.150 nan 0.000 0.405 20 S N 0.745 116.354 115.700 -0.151 0.000 2.572 20 S HA 0.731 5.192 4.470 -0.015 0.000 0.274 20 S C -1.391 173.132 174.600 -0.129 0.000 1.150 20 S CA -0.481 57.631 58.200 -0.146 0.000 0.944 20 S CB 0.531 63.679 63.200 -0.088 0.000 1.071 20 S HN 0.650 nan 8.310 nan 0.000 0.479 21 I N 3.367 123.844 120.570 -0.156 0.000 2.466 21 I HA 0.385 4.546 4.170 -0.015 0.000 0.289 21 I C -0.164 176.010 176.117 0.096 0.000 1.026 21 I CA -0.648 60.622 61.300 -0.050 0.000 1.078 21 I CB 2.330 40.261 38.000 -0.116 0.000 1.249 21 I HN 0.476 nan 8.210 nan 0.000 0.429 22 S N 4.153 119.956 115.700 0.173 0.000 2.541 22 S HA 0.457 4.918 4.470 -0.015 0.000 0.283 22 S C -0.720 174.085 174.600 0.343 0.000 1.196 22 S CA -0.552 57.791 58.200 0.239 0.000 1.062 22 S CB 1.739 65.020 63.200 0.135 0.000 1.009 22 S HN 0.739 nan 8.310 nan 0.000 0.502 23 c N 3.712 122.549 118.600 0.395 0.000 2.397 23 c HA 0.756 5.317 4.570 -0.015 0.000 0.325 23 c C -0.642 173.615 174.090 0.278 0.000 1.201 23 c CA -0.672 55.844 56.329 0.311 0.000 1.377 23 c CB 0.506 43.137 42.510 0.201 0.000 2.038 23 c HN 0.982 nan 8.230 nan 0.000 0.457 24 R N 3.777 124.385 120.500 0.180 0.000 2.387 24 R HA 0.649 4.980 4.340 -0.015 0.000 0.314 24 R C -0.036 176.343 176.300 0.131 0.000 0.958 24 R CA 0.102 56.278 56.100 0.126 0.000 0.846 24 R CB 1.365 31.706 30.300 0.069 0.000 1.147 24 R HN 0.903 nan 8.270 nan 0.000 0.447 25 S N 2.087 117.883 115.700 0.159 0.000 2.586 25 S HA 0.171 4.632 4.470 -0.015 0.000 0.274 25 S C 0.850 175.488 174.600 0.063 0.000 1.281 25 S CA -0.146 58.125 58.200 0.118 0.000 1.035 25 S CB 1.614 64.914 63.200 0.168 0.000 0.962 25 S HN 0.740 nan 8.310 nan 0.000 0.512 26 S N 1.078 116.802 115.700 0.041 0.000 2.461 26 S HA -0.033 4.428 4.470 -0.015 0.000 0.228 26 S C 1.317 175.929 174.600 0.020 0.000 1.005 26 S CA 0.711 58.926 58.200 0.026 0.000 0.942 26 S CB -0.614 62.599 63.200 0.020 0.000 0.776 26 S HN 1.226 nan 8.310 nan 0.000 0.514 27 S N 0.938 116.680 115.700 0.070 0.000 2.546 27 S HA 0.079 4.540 4.470 -0.015 0.000 0.282 27 S C 1.223 175.848 174.600 0.042 0.000 1.074 27 S CA 0.171 58.397 58.200 0.043 0.000 1.254 27 S CB -0.786 62.434 63.200 0.032 0.000 1.103 27 S HN 0.531 nan 8.310 nan 0.000 0.589 28 N N 2.407 121.153 118.700 0.076 0.000 2.463 28 N HA 0.256 4.986 4.740 -0.015 0.000 0.181 28 N C 1.407 176.907 175.510 -0.017 0.000 1.078 28 N CA 1.489 54.577 53.050 0.064 0.000 0.902 28 N CB -0.364 38.208 38.487 0.141 0.000 0.970 28 N HN 0.903 nan 8.380 nan 0.000 0.451 29 G N -1.228 107.551 108.800 -0.035 0.000 2.253 29 G HA2 -0.199 3.751 3.960 -0.015 0.000 0.209 29 G HA3 -0.199 3.751 3.960 -0.015 0.000 0.209 29 G C -0.304 174.477 174.900 -0.198 0.000 0.997 29 G CA -0.130 44.894 45.100 -0.128 0.000 0.640 29 G HN 0.523 nan 8.290 nan 0.000 0.496 30 H N 0.779 119.804 119.070 -0.074 0.000 2.505 30 H HA 0.581 5.128 4.556 -0.015 0.000 0.355 30 H C -0.278 174.879 175.328 -0.285 0.000 1.179 30 H CA 0.720 56.603 56.048 -0.274 0.000 1.343 30 H CB 1.312 30.693 29.762 -0.634 0.000 1.501 30 H HN 0.076 nan 8.280 nan 0.000 0.569 31 T N 3.543 118.009 114.554 -0.147 0.000 2.821 31 T HA 0.154 4.495 4.350 -0.015 0.000 0.307 31 T C -0.031 174.520 174.700 -0.248 0.000 1.034 31 T CA -0.499 61.542 62.100 -0.098 0.000 0.953 31 T CB -0.430 68.455 68.868 0.029 0.000 0.968 31 T HN 0.347 nan 8.240 nan 0.000 0.462 32 Y N 3.311 123.588 120.300 -0.038 0.000 2.735 32 Y HA 0.366 4.907 4.550 -0.015 0.000 0.354 32 Y C 0.160 175.936 175.900 -0.207 0.000 1.288 32 Y CA -0.807 57.240 58.100 -0.087 0.000 1.836 32 Y CB -0.127 38.282 38.460 -0.085 0.000 1.920 32 Y HN 0.436 nan 8.280 nan 0.000 0.438 33 L N 2.326 123.432 121.223 -0.195 0.000 2.287 33 L HA 0.474 4.804 4.340 -0.015 0.000 0.287 33 L C -0.697 176.033 176.870 -0.233 0.000 1.022 33 L CA -0.391 54.209 54.840 -0.400 0.000 0.814 33 L CB 0.966 42.507 42.059 -0.865 0.000 1.217 33 L HN 0.309 nan 8.230 nan 0.000 0.420 34 E N 3.539 123.624 120.200 -0.192 0.000 2.256 34 E HA 0.416 4.757 4.350 -0.015 0.000 0.267 34 E C -1.816 174.611 176.600 -0.288 0.000 0.892 34 E CA -0.282 56.044 56.400 -0.124 0.000 0.775 34 E CB 1.429 31.161 29.700 0.052 0.000 1.207 34 E HN 0.483 nan 8.360 nan 0.000 0.420 35 W N 1.966 123.157 121.300 -0.182 0.000 2.529 35 W HA 0.433 5.083 4.660 -0.016 0.000 0.321 35 W C -0.882 175.433 176.519 -0.341 0.000 1.047 35 W CA -0.408 56.897 57.345 -0.067 0.000 1.216 35 W CB 0.886 30.372 29.460 0.043 0.000 1.357 35 W HN 0.460 nan 8.180 nan 0.000 0.489 36 Y N 3.108 123.650 120.300 0.403 0.000 2.485 36 Y HA 0.607 5.148 4.550 -0.015 0.000 0.345 36 Y C -0.471 175.537 175.900 0.179 0.000 0.998 36 Y CA -1.378 56.858 58.100 0.228 0.000 1.059 36 Y CB 1.664 40.230 38.460 0.178 0.000 1.234 36 Y HN 0.160 nan 8.280 nan 0.000 0.461 37 L N 3.074 124.364 121.223 0.112 0.000 2.333 37 L HA 0.512 4.843 4.340 -0.015 0.000 0.280 37 L C -0.945 175.898 176.870 -0.045 0.000 1.004 37 L CA -0.566 54.160 54.840 -0.190 0.000 0.820 37 L CB 1.821 43.621 42.059 -0.432 0.000 1.247 37 L HN 0.731 nan 8.230 nan 0.000 0.416 38 Q N 4.956 124.737 119.800 -0.031 0.000 2.413 38 Q HA 0.448 4.779 4.340 -0.015 0.000 0.258 38 Q C -0.772 175.215 176.000 -0.023 0.000 1.037 38 Q CA -0.599 55.215 55.803 0.018 0.000 0.764 38 Q CB 0.849 29.658 28.738 0.119 0.000 1.217 38 Q HN 0.674 nan 8.270 nan 0.000 0.490 39 R N 3.434 123.919 120.500 -0.025 0.000 2.641 39 R HA 0.238 4.569 4.340 -0.015 0.000 0.269 39 R C -2.255 174.053 176.300 0.014 0.000 1.074 39 R CA -1.585 54.511 56.100 -0.006 0.000 1.133 39 R CB 0.022 30.325 30.300 0.005 0.000 1.029 39 R HN 0.477 nan 8.270 nan 0.000 0.488 40 P HA -0.040 nan 4.420 nan 0.000 0.261 40 P C 0.323 177.637 177.300 0.023 0.000 1.183 40 P CA 0.936 64.054 63.100 0.031 0.000 0.761 40 P CB 0.487 32.209 31.700 0.036 0.000 0.785 41 G N 1.184 109.997 108.800 0.022 0.000 2.153 41 G HA2 -0.199 3.751 3.960 -0.015 0.000 0.252 41 G HA3 -0.199 3.751 3.960 -0.015 0.000 0.252 41 G C 0.002 174.907 174.900 0.008 0.000 0.994 41 G CA -0.194 44.915 45.100 0.015 0.000 0.698 41 G HN 0.528 nan 8.290 nan 0.000 0.521 42 Q N -0.571 119.233 119.800 0.005 0.000 2.528 42 Q HA 0.677 5.008 4.340 -0.015 0.000 0.289 42 Q C -0.109 175.884 176.000 -0.011 0.000 1.091 42 Q CA -0.573 55.230 55.803 -0.001 0.000 0.797 42 Q CB 1.478 30.219 28.738 0.004 0.000 1.466 42 Q HN 0.193 nan 8.270 nan 0.000 0.436 43 S N 1.752 117.441 115.700 -0.019 0.000 2.601 43 S HA 0.482 4.943 4.470 -0.015 0.000 0.271 43 S C -2.203 172.377 174.600 -0.034 0.000 1.305 43 S CA -0.776 57.400 58.200 -0.039 0.000 1.022 43 S CB 0.354 63.529 63.200 -0.042 0.000 0.940 43 S HN 0.307 nan 8.310 nan 0.000 0.525 44 P HA 0.236 nan 4.420 nan 0.000 0.269 44 P C -0.828 176.481 177.300 0.014 0.000 1.215 44 P CA -0.360 62.722 63.100 -0.029 0.000 0.780 44 P CB 0.294 31.911 31.700 -0.139 0.000 0.898 45 K N 0.900 121.358 120.400 0.097 0.000 2.502 45 K HA 0.575 4.886 4.320 -0.015 0.000 0.257 45 K C -1.341 175.359 176.600 0.168 0.000 0.938 45 K CA -1.225 55.125 56.287 0.105 0.000 0.819 45 K CB 1.176 33.711 32.500 0.058 0.000 1.333 45 K HN 0.132 nan 8.250 nan 0.000 0.434 46 L N 3.637 124.887 121.223 0.046 0.000 2.360 46 L HA 0.184 4.515 4.340 -0.015 0.000 0.276 46 L C 0.053 176.866 176.870 -0.095 0.000 1.121 46 L CA 0.086 54.809 54.840 -0.195 0.000 0.845 46 L CB 0.285 42.028 42.059 -0.526 0.000 1.143 46 L HN 0.910 nan 8.230 nan 0.000 0.452 47 L N 4.998 126.145 121.223 -0.127 0.000 2.356 47 L HA 0.310 4.640 4.340 -0.015 0.000 0.193 47 L C 0.077 176.973 176.870 0.043 0.000 1.087 47 L CA 0.133 54.932 54.840 -0.069 0.000 0.817 47 L CB 0.157 42.122 42.059 -0.156 0.000 1.035 47 L HN 0.431 nan 8.230 nan 0.000 0.482 48 I N -0.544 120.060 120.570 0.056 0.000 2.619 48 I HA 0.281 4.442 4.170 -0.015 0.000 0.292 48 I C -1.226 174.957 176.117 0.110 0.000 1.100 48 I CA -0.560 60.798 61.300 0.097 0.000 1.043 48 I CB 2.092 40.208 38.000 0.193 0.000 1.239 48 I HN 0.045 nan 8.210 nan 0.000 0.420 49 Y N 2.684 122.999 120.300 0.025 0.000 2.634 49 Y HA 0.442 4.982 4.550 -0.015 0.000 0.340 49 Y C 0.587 176.479 175.900 -0.013 0.000 1.058 49 Y CA -1.166 56.925 58.100 -0.014 0.000 1.081 49 Y CB 0.858 39.311 38.460 -0.012 0.000 1.295 49 Y HN 0.678 nan 8.280 nan 0.000 0.487 50 Q N 1.601 121.467 119.800 0.110 0.000 2.434 50 Q HA -0.260 4.071 4.340 -0.015 0.000 0.299 50 Q C -0.066 175.905 176.000 -0.050 0.000 1.286 50 Q CA 1.255 57.032 55.803 -0.042 0.000 0.872 50 Q CB -1.288 27.430 28.738 -0.033 0.000 1.193 50 Q HN 1.446 nan 8.270 nan 0.000 0.466 51 V N -2.397 117.497 119.914 -0.035 0.000 0.421 51 V HA -0.457 3.654 4.120 -0.015 0.000 0.092 51 V C 1.036 177.196 176.094 0.110 0.000 2.633 51 V CA 3.154 65.484 62.300 0.050 0.000 3.758 51 V CB -2.238 29.663 31.823 0.129 0.000 1.024 51 V HN 1.151 nan 8.190 nan 0.000 1.077 52 S N -2.659 113.047 115.700 0.010 0.000 2.911 52 S HA 0.281 4.742 4.470 -0.015 0.000 0.261 52 S C 0.079 174.619 174.600 -0.099 0.000 1.021 52 S CA 0.495 58.695 58.200 0.000 0.000 1.222 52 S CB 1.053 64.270 63.200 0.028 0.000 1.171 52 S HN 0.617 nan 8.310 nan 0.000 0.669 53 T N 3.528 117.917 114.554 -0.274 0.000 2.733 53 T HA 0.405 4.746 4.350 -0.015 0.000 0.294 53 T C -0.071 174.378 174.700 -0.418 0.000 0.956 53 T CA -0.394 61.439 62.100 -0.445 0.000 0.987 53 T CB 0.771 69.152 68.868 -0.813 0.000 0.920 53 T HN 0.268 nan 8.240 nan 0.000 0.470 54 R N 1.997 122.404 120.500 -0.154 0.000 2.442 54 R HA 0.223 4.553 4.340 -0.015 0.000 0.291 54 R C 0.100 176.475 176.300 0.124 0.000 1.069 54 R CA -0.469 55.631 56.100 -0.001 0.000 1.022 54 R CB 0.339 30.663 30.300 0.041 0.000 0.976 54 R HN 0.499 nan 8.270 nan 0.000 0.443 55 F N 1.365 121.374 119.950 0.098 0.000 2.490 55 F HA -0.005 4.513 4.527 -0.015 0.000 0.336 55 F C 0.390 176.253 175.800 0.104 0.000 1.178 55 F CA -0.018 58.104 58.000 0.204 0.000 1.301 55 F CB 0.794 39.884 39.000 0.151 0.000 1.175 55 F HN 0.369 nan 8.300 nan 0.000 0.593 56 S N 2.914 118.190 115.700 -0.706 0.000 2.546 56 S HA 0.369 4.829 4.470 -0.015 0.000 0.290 56 S C 0.900 175.238 174.600 -0.437 0.000 1.262 56 S CA 0.805 58.672 58.200 -0.555 0.000 1.083 56 S CB -0.135 62.706 63.200 -0.599 0.000 0.859 56 S HN 1.280 nan 8.310 nan 0.000 0.495 57 G N 2.179 110.873 108.800 -0.177 0.000 2.195 57 G HA2 -0.237 3.714 3.960 -0.015 0.000 0.246 57 G HA3 -0.237 3.714 3.960 -0.015 0.000 0.246 57 G C 0.076 174.973 174.900 -0.005 0.000 0.984 57 G CA -0.107 44.945 45.100 -0.079 0.000 0.633 57 G HN 0.721 nan 8.290 nan 0.000 0.525 58 V N 3.978 123.899 119.914 0.012 0.000 2.432 58 V HA 0.444 4.555 4.120 -0.015 0.000 0.271 58 V C -0.913 175.249 176.094 0.113 0.000 1.046 58 V CA -1.133 61.195 62.300 0.048 0.000 0.945 58 V CB 1.199 33.036 31.823 0.023 0.000 0.992 58 V HN 0.297 nan 8.190 nan 0.000 0.471 59 P HA 0.155 nan 4.420 nan 0.000 0.274 59 P C -0.039 177.392 177.300 0.217 0.000 1.237 59 P CA -0.282 62.934 63.100 0.193 0.000 0.793 59 P CB 0.814 32.634 31.700 0.199 0.000 0.977 60 D N 1.040 121.506 120.400 0.110 0.000 2.363 60 D HA -0.133 4.498 4.640 -0.015 0.000 0.226 60 D C 1.476 177.794 176.300 0.031 0.000 1.020 60 D CA 0.463 54.508 54.000 0.075 0.000 0.892 60 D CB -0.494 40.328 40.800 0.036 0.000 0.900 60 D HN 0.460 nan 8.370 nan 0.000 0.531 61 R N -0.255 120.237 120.500 -0.013 0.000 2.189 61 R HA -0.014 4.316 4.340 -0.015 0.000 0.223 61 R C 0.002 176.137 176.300 -0.274 0.000 1.092 61 R CA 0.271 56.273 56.100 -0.163 0.000 0.989 61 R CB -0.675 29.476 30.300 -0.248 0.000 0.876 61 R HN 0.046 nan 8.270 nan 0.000 0.457 62 F N 2.236 122.170 119.950 -0.027 0.000 2.427 62 F HA 0.241 4.759 4.527 -0.015 0.000 0.352 62 F C 0.404 176.168 175.800 -0.061 0.000 1.100 62 F CA -0.240 57.730 58.000 -0.051 0.000 1.191 62 F CB 1.533 40.524 39.000 -0.015 0.000 1.128 62 F HN 0.073 nan 8.300 nan 0.000 0.533 63 S N 1.453 117.189 115.700 0.060 0.000 2.572 63 S HA 0.803 5.264 4.470 -0.015 0.000 0.274 63 S C -0.691 173.893 174.600 -0.026 0.000 1.150 63 S CA -0.854 57.355 58.200 0.015 0.000 0.944 63 S CB 1.386 64.579 63.200 -0.011 0.000 1.071 63 S HN 0.939 nan 8.310 nan 0.000 0.479 64 G N 1.201 110.009 108.800 0.013 0.000 2.416 64 G HA2 0.710 4.661 3.960 -0.015 0.000 0.329 64 G HA3 0.710 4.661 3.960 -0.015 0.000 0.329 64 G C -0.441 174.527 174.900 0.113 0.000 1.173 64 G CA -0.535 44.603 45.100 0.063 0.000 0.929 64 G HN 1.452 nan 8.290 nan 0.000 0.475 65 S N -0.087 115.714 115.700 0.167 0.000 2.685 65 S HA 0.976 5.437 4.470 -0.015 0.000 0.282 65 S C 0.082 174.835 174.600 0.255 0.000 1.159 65 S CA -0.008 58.288 58.200 0.160 0.000 0.833 65 S CB 1.800 65.052 63.200 0.086 0.000 1.151 65 S HN 2.529 nan 8.310 nan 0.000 0.485 66 G N -0.021 108.887 108.800 0.179 0.000 2.384 66 G HA2 0.448 4.399 3.960 -0.015 0.000 0.668 66 G HA3 0.448 4.399 3.960 -0.015 0.000 0.668 66 G C -0.614 174.346 174.900 0.101 0.000 1.280 66 G CA 0.050 45.209 45.100 0.098 0.000 0.992 66 G HN 2.408 nan 8.290 nan 0.000 0.512 67 S N -1.718 113.884 115.700 -0.164 0.000 2.565 67 S HA 0.846 5.307 4.470 -0.015 0.000 0.274 67 S C 1.058 175.488 174.600 -0.284 0.000 1.144 67 S CA 0.754 58.920 58.200 -0.056 0.000 0.849 67 S CB 1.280 64.474 63.200 -0.010 0.000 1.103 67 S HN 3.087 nan 8.310 nan 0.000 0.455 68 G N 2.022 110.812 108.800 -0.016 0.000 4.610 68 G HA2 -0.377 3.574 3.960 -0.015 0.000 0.323 68 G HA3 -0.377 3.574 3.960 -0.015 0.000 0.323 68 G C 0.951 175.848 174.900 -0.006 0.000 1.377 68 G CA 1.540 46.636 45.100 -0.007 0.000 1.023 68 G HN 2.301 nan 8.290 nan 0.000 0.755 69 T N -2.435 111.952 114.554 -0.279 0.000 3.004 69 T HA 0.454 4.795 4.350 -0.015 0.000 0.266 69 T C 0.085 174.429 174.700 -0.595 0.000 0.986 69 T CA 1.209 63.175 62.100 -0.223 0.000 0.902 69 T CB 0.881 69.698 68.868 -0.084 0.000 1.118 69 T HN 0.662 nan 8.240 nan 0.000 0.522 70 D N 0.641 120.402 120.400 -1.065 0.000 2.462 70 D HA 0.524 5.155 4.640 -0.015 0.000 0.245 70 D C -1.480 174.354 176.300 -0.777 0.000 1.122 70 D CA -0.750 52.861 54.000 -0.647 0.000 0.864 70 D CB 0.393 40.998 40.800 -0.325 0.000 1.098 70 D HN 0.172 nan 8.370 nan 0.000 0.541 71 F N 1.220 121.241 119.950 0.120 0.000 2.565 71 F HA 0.586 5.104 4.527 -0.015 0.000 0.313 71 F C 0.217 176.198 175.800 0.301 0.000 1.091 71 F CA -0.744 57.380 58.000 0.206 0.000 0.915 71 F CB 2.606 41.729 39.000 0.205 0.000 1.208 71 F HN -0.034 nan 8.300 nan 0.000 0.453 72 T N 3.152 117.991 114.554 0.474 0.000 2.921 72 T HA 0.521 4.862 4.350 -0.015 0.000 0.297 72 T C -1.617 173.124 174.700 0.070 0.000 1.013 72 T CA -0.460 61.795 62.100 0.259 0.000 0.990 72 T CB 1.878 70.808 68.868 0.104 0.000 1.023 72 T HN 0.459 nan 8.240 nan 0.000 0.447 73 L N 3.623 124.634 121.223 -0.353 0.000 2.296 73 L HA 0.622 4.952 4.340 -0.015 0.000 0.286 73 L C -0.319 176.320 176.870 -0.386 0.000 1.023 73 L CA -0.242 54.185 54.840 -0.688 0.000 0.812 73 L CB 0.611 41.754 42.059 -1.527 0.000 1.223 73 L HN 0.524 nan 8.230 nan 0.000 0.421 74 R N 5.888 126.237 120.500 -0.252 0.000 2.589 74 R HA 0.672 5.003 4.340 -0.015 0.000 0.293 74 R C -1.189 174.969 176.300 -0.237 0.000 0.963 74 R CA -0.750 55.226 56.100 -0.207 0.000 0.905 74 R CB 1.879 32.098 30.300 -0.134 0.000 1.144 74 R HN 0.591 nan 8.270 nan 0.000 0.459 75 I N 1.552 121.946 120.570 -0.293 0.000 2.410 75 I HA 0.091 4.252 4.170 -0.015 0.000 0.286 75 I C 1.245 177.185 176.117 -0.295 0.000 1.009 75 I CA -0.345 60.700 61.300 -0.426 0.000 1.111 75 I CB 2.115 39.805 38.000 -0.516 0.000 1.262 75 I HN 0.749 nan 8.210 nan 0.000 0.443 76 S N 5.444 120.985 115.700 -0.265 0.000 2.414 76 S HA 0.155 4.616 4.470 -0.015 0.000 0.227 76 S C 0.910 175.424 174.600 -0.142 0.000 1.022 76 S CA 0.438 58.537 58.200 -0.168 0.000 0.958 76 S CB 0.179 63.301 63.200 -0.131 0.000 0.797 76 S HN 0.628 nan 8.310 nan 0.000 0.493 77 R N 1.286 121.688 120.500 -0.165 0.000 2.921 77 R HA 0.361 4.692 4.340 -0.015 0.000 0.269 77 R C -1.633 174.588 176.300 -0.131 0.000 1.696 77 R CA -0.275 55.754 56.100 -0.119 0.000 1.161 77 R CB 1.399 31.646 30.300 -0.087 0.000 1.337 77 R HN 0.158 nan 8.270 nan 0.000 0.496 78 V N 2.882 122.725 119.914 -0.118 0.000 2.599 78 V HA 0.014 4.125 4.120 -0.015 0.000 0.300 78 V C 0.940 177.006 176.094 -0.046 0.000 1.034 78 V CA 0.574 62.815 62.300 -0.098 0.000 1.115 78 V CB 0.558 32.340 31.823 -0.067 0.000 0.934 78 V HN 0.511 nan 8.190 nan 0.000 0.485 79 E N 2.661 122.850 120.200 -0.019 0.000 2.243 79 E HA 0.594 4.935 4.350 -0.015 0.000 0.260 79 E C 1.003 177.630 176.600 0.044 0.000 0.985 79 E CA -0.321 56.087 56.400 0.014 0.000 0.858 79 E CB 1.645 31.360 29.700 0.025 0.000 1.210 79 E HN 0.618 nan 8.360 nan 0.000 0.411 80 A N 1.249 124.093 122.820 0.039 0.000 1.933 80 A HA -0.231 4.080 4.320 -0.015 0.000 0.218 80 A C 1.846 179.471 177.584 0.069 0.000 1.175 80 A CA 1.970 54.034 52.037 0.045 0.000 0.628 80 A CB -0.755 18.262 19.000 0.028 0.000 0.814 80 A HN 0.771 nan 8.150 nan 0.000 0.444 81 E N -0.265 119.982 120.200 0.078 0.000 2.333 81 E HA -0.197 4.144 4.350 -0.015 0.000 0.198 81 E C 0.413 177.103 176.600 0.150 0.000 1.007 81 E CA 1.232 57.691 56.400 0.098 0.000 0.845 81 E CB -0.289 29.469 29.700 0.097 0.000 0.766 81 E HN 0.499 nan 8.360 nan 0.000 0.507 82 D N 0.853 121.369 120.400 0.194 0.000 2.323 82 D HA 0.078 4.709 4.640 -0.015 0.000 0.209 82 D C 0.637 177.126 176.300 0.315 0.000 0.973 82 D CA 0.272 54.471 54.000 0.332 0.000 0.874 82 D CB 0.114 41.096 40.800 0.304 0.000 0.930 82 D HN 0.240 nan 8.370 nan 0.000 0.521 83 L N 0.340 121.680 121.223 0.195 0.000 2.439 83 L HA 0.440 4.771 4.340 -0.015 0.000 0.269 83 L C 1.267 178.214 176.870 0.128 0.000 1.179 83 L CA 0.165 55.112 54.840 0.179 0.000 0.828 83 L CB 0.815 42.943 42.059 0.115 0.000 1.106 83 L HN 0.108 nan 8.230 nan 0.000 0.467 84 G N 1.557 110.439 108.800 0.136 0.000 2.320 84 G HA2 0.107 4.058 3.960 -0.015 0.000 0.274 84 G HA3 0.107 4.058 3.960 -0.015 0.000 0.274 84 G C -1.688 173.244 174.900 0.053 0.000 1.324 84 G CA -0.882 44.247 45.100 0.049 0.000 0.957 84 G HN 0.344 nan 8.290 nan 0.000 0.481 85 V N 0.940 120.825 119.914 -0.047 0.000 2.370 85 V HA 0.538 4.649 4.120 -0.015 0.000 0.279 85 V C -0.749 175.204 176.094 -0.235 0.000 1.029 85 V CA -0.449 61.788 62.300 -0.106 0.000 0.870 85 V CB 0.781 32.506 31.823 -0.164 0.000 0.984 85 V HN 0.547 nan 8.190 nan 0.000 0.451 86 Y N 4.363 124.591 120.300 -0.120 0.000 2.326 86 Y HA 0.559 5.100 4.550 -0.015 0.000 0.337 86 Y C -0.362 175.528 175.900 -0.017 0.000 1.023 86 Y CA -0.262 57.880 58.100 0.070 0.000 1.143 86 Y CB 1.180 39.749 38.460 0.181 0.000 1.183 86 Y HN 0.541 nan 8.280 nan 0.000 0.485 87 Y N 2.128 122.724 120.300 0.492 0.000 2.376 87 Y HA 0.435 4.975 4.550 -0.016 0.000 0.340 87 Y C 0.198 176.323 175.900 0.374 0.000 0.965 87 Y CA -1.482 56.875 58.100 0.429 0.000 1.078 87 Y CB 1.054 39.765 38.460 0.419 0.000 1.193 87 Y HN 0.714 nan 8.280 nan 0.000 0.452 88 c N 1.673 120.352 118.600 0.133 0.000 2.520 88 c HA 0.778 5.339 4.570 -0.015 0.000 0.376 88 c C -0.573 173.545 174.090 0.047 0.000 1.268 88 c CA -0.969 55.104 56.329 -0.426 0.000 2.414 88 c CB 0.135 42.028 42.510 -1.029 0.000 2.521 88 c HN 0.785 nan 8.230 nan 0.000 0.618 89 F N 2.334 122.099 119.950 -0.307 0.000 2.604 89 F HA 0.530 5.048 4.527 -0.015 0.000 0.316 89 F C -1.050 174.558 175.800 -0.320 0.000 1.136 89 F CA -0.426 57.375 58.000 -0.333 0.000 0.989 89 F CB 1.586 40.408 39.000 -0.297 0.000 1.258 89 F HN 0.864 nan 8.300 nan 0.000 0.451 90 Q N 4.657 123.871 119.800 -0.977 0.000 2.322 90 Q HA 0.763 5.094 4.340 -0.015 0.000 0.265 90 Q C -1.240 174.135 176.000 -1.041 0.000 0.985 90 Q CA -0.473 54.883 55.803 -0.745 0.000 0.849 90 Q CB 1.946 30.428 28.738 -0.426 0.000 1.274 90 Q HN 0.761 nan 8.270 nan 0.000 0.449 91 A N 2.493 124.961 122.820 -0.587 0.000 2.701 91 A HA 0.362 4.672 4.320 -0.015 0.000 0.297 91 A C 0.505 177.922 177.584 -0.278 0.000 1.197 91 A CA -0.304 51.471 52.037 -0.437 0.000 0.963 91 A CB -0.016 18.856 19.000 -0.213 0.000 1.175 91 A HN 0.699 nan 8.150 nan 0.000 0.531 92 S N -0.430 115.168 115.700 -0.170 0.000 2.475 92 S HA 0.359 4.820 4.470 -0.015 0.000 0.224 92 S C 0.389 174.936 174.600 -0.089 0.000 1.042 92 S CA 0.470 58.638 58.200 -0.054 0.000 0.935 92 S CB 0.008 63.248 63.200 0.066 0.000 0.801 92 S HN 0.503 nan 8.310 nan 0.000 0.509 93 L N 1.209 122.360 121.223 -0.121 0.000 2.388 93 L HA 0.562 4.893 4.340 -0.015 0.000 0.264 93 L C -1.111 175.692 176.870 -0.111 0.000 0.998 93 L CA -0.782 54.002 54.840 -0.092 0.000 0.817 93 L CB 2.209 44.228 42.059 -0.067 0.000 1.338 93 L HN -0.133 nan 8.230 nan 0.000 0.414 94 V N 2.639 122.505 119.914 -0.080 0.000 2.439 94 V HA 0.365 4.475 4.120 -0.015 0.000 0.282 94 V C -1.746 174.318 176.094 -0.051 0.000 1.039 94 V CA -1.237 61.022 62.300 -0.069 0.000 0.913 94 V CB 1.144 32.936 31.823 -0.052 0.000 0.983 94 V HN 0.641 nan 8.190 nan 0.000 0.460 95 P HA 0.316 nan 4.420 nan 0.000 0.275 95 P C -0.555 176.688 177.300 -0.096 0.000 1.227 95 P CA -0.477 62.596 63.100 -0.045 0.000 0.781 95 P CB 0.671 32.363 31.700 -0.014 0.000 0.906 96 L N 2.392 123.545 121.223 -0.117 0.000 2.540 96 L HA 0.174 4.505 4.340 -0.015 0.000 0.276 96 L C 0.956 177.710 176.870 -0.192 0.000 1.212 96 L CA 0.390 55.069 54.840 -0.269 0.000 0.893 96 L CB -0.366 41.601 42.059 -0.154 0.000 1.138 96 L HN 0.556 nan 8.230 nan 0.000 0.491 97 T N -0.460 113.858 114.554 -0.393 0.000 2.886 97 T HA 0.613 4.954 4.350 -0.015 0.000 0.292 97 T C -0.568 174.029 174.700 -0.172 0.000 1.012 97 T CA -0.714 61.300 62.100 -0.142 0.000 0.982 97 T CB 1.321 70.145 68.868 -0.074 0.000 1.018 97 T HN 0.139 nan 8.240 nan 0.000 0.451 98 F N 1.148 121.230 119.950 0.219 0.000 2.377 98 F HA 0.633 5.152 4.527 -0.013 0.000 0.328 98 F C 1.538 177.444 175.800 0.175 0.000 1.094 98 F CA -0.285 57.869 58.000 0.256 0.000 1.093 98 F CB 0.969 40.050 39.000 0.135 0.000 1.214 98 F HN 0.979 nan 8.300 nan 0.000 0.518 99 G N 0.335 109.368 108.800 0.388 0.000 2.716 99 G HA2 0.329 4.280 3.960 -0.015 0.000 0.251 99 G HA3 0.329 4.280 3.960 -0.015 0.000 0.251 99 G C 0.742 175.877 174.900 0.391 0.000 1.224 99 G CA -0.073 45.210 45.100 0.305 0.000 0.891 99 G HN 0.899 nan 8.290 nan 0.000 0.561 100 A N -0.861 122.114 122.820 0.258 0.000 2.119 100 A HA 0.495 4.806 4.320 -0.015 0.000 0.217 100 A C 1.501 179.213 177.584 0.214 0.000 1.153 100 A CA 1.577 53.749 52.037 0.225 0.000 0.692 100 A CB -0.786 18.290 19.000 0.127 0.000 0.799 100 A HN 2.586 nan 8.150 nan 0.000 0.458 101 G N -2.284 106.567 108.800 0.084 0.000 2.911 101 G HA2 0.139 4.090 3.960 -0.015 0.000 0.686 101 G HA3 0.139 4.090 3.960 -0.015 0.000 0.686 101 G C -0.543 174.288 174.900 -0.116 0.000 1.136 101 G CA -0.358 44.531 45.100 -0.353 0.000 0.764 101 G HN 0.549 nan 8.290 nan 0.000 0.626 102 T N 2.457 116.967 114.554 -0.074 0.000 2.786 102 T HA 0.504 4.845 4.350 -0.015 0.000 0.283 102 T C 0.334 175.079 174.700 0.075 0.000 0.992 102 T CA -0.534 61.594 62.100 0.046 0.000 0.954 102 T CB 1.513 70.453 68.868 0.120 0.000 0.934 102 T HN 0.656 nan 8.240 nan 0.000 0.440 103 K N 4.113 124.546 120.400 0.056 0.000 2.250 103 K HA 0.335 4.646 4.320 -0.015 0.000 0.280 103 K C -0.606 176.068 176.600 0.123 0.000 1.098 103 K CA -0.734 55.603 56.287 0.084 0.000 0.916 103 K CB 0.271 32.804 32.500 0.055 0.000 1.209 103 K HN 0.356 nan 8.250 nan 0.000 0.461 104 L N 5.661 126.999 121.223 0.192 0.000 2.325 104 L HA 0.123 4.454 4.340 -0.015 0.000 0.284 104 L C 0.357 177.324 176.870 0.161 0.000 1.089 104 L CA 0.805 55.747 54.840 0.169 0.000 0.836 104 L CB 0.381 42.580 42.059 0.234 0.000 1.184 104 L HN 0.855 nan 8.230 nan 0.000 0.444 105 E N 4.235 124.519 120.200 0.140 0.000 4.072 105 E HA 0.409 4.749 4.350 -0.015 0.000 0.247 105 E C -0.784 175.888 176.600 0.119 0.000 1.033 105 E CA -0.794 55.695 56.400 0.147 0.000 1.019 105 E CB 0.601 30.427 29.700 0.210 0.000 2.662 105 E HN 0.312 nan 8.360 nan 0.000 0.514 106 K N 0.036 120.437 120.400 0.001 0.000 2.508 106 K HA 0.454 4.764 4.320 -0.015 0.000 0.260 106 K C -1.493 174.974 176.600 -0.222 0.000 0.949 106 K CA -0.746 55.517 56.287 -0.040 0.000 0.834 106 K CB 2.431 34.949 32.500 0.029 0.000 1.365 106 K HN 0.560 nan 8.250 nan 0.000 0.437 107 R N 0.324 120.567 120.500 -0.428 0.000 2.766 107 R HA 0.653 4.984 4.340 -0.015 0.000 0.270 107 R C -1.270 174.882 176.300 -0.246 0.000 1.035 107 R CA -1.087 54.790 56.100 -0.372 0.000 0.911 107 R CB 0.705 30.714 30.300 -0.485 0.000 1.243 107 R HN 0.502 nan 8.270 nan 0.000 0.460 108 A N 0.981 123.736 122.820 -0.107 0.000 2.425 108 A HA 0.221 4.532 4.320 -0.015 0.000 0.242 108 A C -0.520 177.141 177.584 0.129 0.000 1.077 108 A CA -0.171 51.880 52.037 0.023 0.000 0.781 108 A CB -0.134 18.880 19.000 0.023 0.000 1.020 108 A HN 0.657 nan 8.150 nan 0.000 0.494 109 D N 0.156 120.688 120.400 0.220 0.000 2.419 109 D HA 0.422 5.053 4.640 -0.015 0.000 0.236 109 D C 0.130 176.589 176.300 0.264 0.000 1.165 109 D CA 1.650 55.840 54.000 0.316 0.000 0.882 109 D CB 0.704 41.648 40.800 0.239 0.000 1.201 109 D HN 0.806 nan 8.370 nan 0.000 0.443 110 A N 0.576 123.601 122.820 0.341 0.000 2.488 110 A HA 0.653 4.964 4.320 -0.015 0.000 0.295 110 A C -0.594 177.134 177.584 0.240 0.000 1.045 110 A CA -0.638 51.547 52.037 0.245 0.000 0.703 110 A CB 1.392 20.519 19.000 0.212 0.000 1.271 110 A HN 0.550 nan 8.150 nan 0.000 0.400 111 A N 3.742 126.654 122.820 0.154 0.000 2.425 111 A HA 0.693 5.004 4.320 -0.015 0.000 0.249 111 A C -2.227 175.382 177.584 0.042 0.000 1.084 111 A CA -1.215 50.864 52.037 0.069 0.000 0.781 111 A CB -0.391 18.653 19.000 0.074 0.000 1.019 111 A HN 0.581 nan 8.150 nan 0.000 0.490 112 P HA 0.142 nan 4.420 nan 0.000 0.271 112 P C -0.382 176.948 177.300 0.050 0.000 1.216 112 P CA 0.166 63.289 63.100 0.040 0.000 0.776 112 P CB 0.489 32.082 31.700 -0.178 0.000 0.881 113 T N 2.508 117.122 114.554 0.099 0.000 2.743 113 T HA 0.299 4.640 4.350 -0.015 0.000 0.293 113 T C 0.148 174.908 174.700 0.100 0.000 0.945 113 T CA -0.223 61.926 62.100 0.082 0.000 1.030 113 T CB 0.241 69.160 68.868 0.086 0.000 0.912 113 T HN 0.093 nan 8.240 nan 0.000 0.483 114 V N 3.587 123.541 119.914 0.067 0.000 2.459 114 V HA 0.612 4.723 4.120 -0.015 0.000 0.295 114 V C 0.002 176.142 176.094 0.077 0.000 1.029 114 V CA -0.703 61.637 62.300 0.067 0.000 0.874 114 V CB 1.877 33.696 31.823 -0.006 0.000 0.985 114 V HN 0.919 nan 8.190 nan 0.000 0.438 115 S N 4.737 120.525 115.700 0.147 0.000 2.536 115 S HA 0.721 5.182 4.470 -0.015 0.000 0.287 115 S C -0.725 173.891 174.600 0.028 0.000 1.101 115 S CA -0.449 57.804 58.200 0.088 0.000 0.950 115 S CB 2.029 65.424 63.200 0.325 0.000 1.056 115 S HN 0.689 nan 8.310 nan 0.000 0.481 116 I N 2.316 122.712 120.570 -0.291 0.000 2.569 116 I HA 0.655 4.816 4.170 -0.015 0.000 0.296 116 I C -1.976 173.775 176.117 -0.609 0.000 1.028 116 I CA -1.142 60.074 61.300 -0.141 0.000 1.082 116 I CB 1.253 39.318 38.000 0.107 0.000 1.264 116 I HN 0.599 nan 8.210 nan 0.000 0.429 117 F N 6.750 126.722 119.950 0.035 0.000 2.539 117 F HA 0.494 5.014 4.527 -0.011 0.000 0.328 117 F C -2.323 173.346 175.800 -0.218 0.000 1.148 117 F CA -2.010 55.921 58.000 -0.115 0.000 0.940 117 F CB 1.411 40.364 39.000 -0.077 0.000 1.194 117 F HN 0.234 nan 8.300 nan 0.000 0.438 118 P HA 0.142 nan 4.420 nan 0.000 0.271 118 P C -2.523 174.628 177.300 -0.249 0.000 1.233 118 P CA -1.009 61.786 63.100 -0.509 0.000 0.789 118 P CB -0.067 31.195 31.700 -0.729 0.000 0.951 119 P HA 0.005 nan 4.420 nan 0.000 0.266 119 P C -0.049 177.119 177.300 -0.220 0.000 1.195 119 P CA 0.223 63.115 63.100 -0.347 0.000 0.768 119 P CB 0.030 31.354 31.700 -0.627 0.000 0.838 120 S N 1.152 116.764 115.700 -0.148 0.000 2.593 120 S HA 0.103 4.564 4.470 -0.015 0.000 0.269 120 S C 1.298 175.845 174.600 -0.087 0.000 1.334 120 S CA -0.173 57.971 58.200 -0.093 0.000 1.015 120 S CB 0.343 63.502 63.200 -0.069 0.000 0.912 120 S HN 0.333 nan 8.310 nan 0.000 0.541 121 S N 1.681 117.349 115.700 -0.053 0.000 2.368 121 S HA -0.132 4.329 4.470 -0.015 0.000 0.225 121 S C 1.761 176.340 174.600 -0.035 0.000 1.030 121 S CA 1.725 59.905 58.200 -0.034 0.000 0.999 121 S CB -0.646 62.544 63.200 -0.016 0.000 0.844 121 S HN 0.862 nan 8.310 nan 0.000 0.459 122 E N 1.309 121.487 120.200 -0.036 0.000 2.085 122 E HA -0.213 4.128 4.350 -0.015 0.000 0.194 122 E C 2.183 178.758 176.600 -0.041 0.000 0.994 122 E CA 1.223 57.603 56.400 -0.033 0.000 0.801 122 E CB -0.203 29.479 29.700 -0.031 0.000 0.743 122 E HN 0.535 nan 8.360 nan 0.000 0.453 123 Q N 0.288 120.052 119.800 -0.060 0.000 2.079 123 Q HA -0.145 4.186 4.340 -0.015 0.000 0.200 123 Q C 2.154 178.113 176.000 -0.068 0.000 0.974 123 Q CA 1.045 56.805 55.803 -0.071 0.000 0.840 123 Q CB -0.038 28.640 28.738 -0.100 0.000 0.898 123 Q HN 0.302 nan 8.270 nan 0.000 0.430 124 L N 0.338 121.516 121.223 -0.075 0.000 2.046 124 L HA -0.187 4.144 4.340 -0.015 0.000 0.208 124 L C 2.726 179.586 176.870 -0.018 0.000 1.077 124 L CA 1.725 56.535 54.840 -0.051 0.000 0.747 124 L CB -0.804 41.233 42.059 -0.038 0.000 0.896 124 L HN 0.443 nan 8.230 nan 0.000 0.432 125 T N -3.780 110.764 114.554 -0.017 0.000 2.962 125 T HA -0.144 4.196 4.350 -0.015 0.000 0.270 125 T C 1.880 176.575 174.700 -0.009 0.000 1.088 125 T CA 1.155 63.250 62.100 -0.008 0.000 1.127 125 T CB -0.405 68.459 68.868 -0.007 0.000 0.883 125 T HN 0.423 nan 8.240 nan 0.000 0.493 126 S N 0.368 116.058 115.700 -0.017 0.000 2.562 126 S HA 0.417 4.878 4.470 -0.015 0.000 0.221 126 S C 1.900 176.492 174.600 -0.013 0.000 0.975 126 S CA 0.512 58.702 58.200 -0.016 0.000 0.918 126 S CB -0.623 62.563 63.200 -0.023 0.000 0.772 126 S HN 1.294 nan 8.310 nan 0.000 0.531 127 G N -0.336 108.457 108.800 -0.011 0.000 2.179 127 G HA2 -0.037 3.914 3.960 -0.015 0.000 0.220 127 G HA3 -0.037 3.914 3.960 -0.015 0.000 0.220 127 G C 0.334 175.229 174.900 -0.008 0.000 0.990 127 G CA -0.220 44.879 45.100 -0.003 0.000 0.646 127 G HN 1.096 nan 8.290 nan 0.000 0.517 128 G N -0.850 107.932 108.800 -0.029 0.000 2.552 128 G HA2 0.896 4.847 3.960 -0.015 0.000 0.324 128 G HA3 0.896 4.847 3.960 -0.015 0.000 0.324 128 G C -0.322 174.525 174.900 -0.089 0.000 1.217 128 G CA -0.123 44.949 45.100 -0.047 0.000 0.989 128 G HN 1.719 nan 8.290 nan 0.000 0.490 129 A N 0.212 122.961 122.820 -0.118 0.000 2.604 129 A HA 0.651 4.962 4.320 -0.015 0.000 0.285 129 A C -0.427 177.026 177.584 -0.218 0.000 1.095 129 A CA -0.418 51.477 52.037 -0.236 0.000 0.842 129 A CB 0.892 19.723 19.000 -0.281 0.000 1.385 129 A HN 0.750 nan 8.150 nan 0.000 0.404 130 S N 0.731 116.297 115.700 -0.225 0.000 2.475 130 S HA 0.671 5.132 4.470 -0.015 0.000 0.298 130 S C -0.113 174.362 174.600 -0.209 0.000 1.119 130 S CA -0.535 57.545 58.200 -0.200 0.000 1.085 130 S CB 1.609 64.717 63.200 -0.153 0.000 1.028 130 S HN 0.728 nan 8.310 nan 0.000 0.489 131 V N 3.489 123.275 119.914 -0.213 0.000 2.417 131 V HA 0.522 4.633 4.120 -0.015 0.000 0.291 131 V C -0.322 175.777 176.094 0.009 0.000 1.024 131 V CA -0.665 61.592 62.300 -0.072 0.000 0.861 131 V CB 1.480 33.278 31.823 -0.042 0.000 0.985 131 V HN 0.667 nan 8.190 nan 0.000 0.436 132 V N 3.394 123.411 119.914 0.171 0.000 2.581 132 V HA 0.530 4.641 4.120 -0.015 0.000 0.303 132 V C -0.302 175.938 176.094 0.244 0.000 1.041 132 V CA -0.505 61.848 62.300 0.088 0.000 0.907 132 V CB 1.894 33.562 31.823 -0.259 0.000 0.994 132 V HN 1.008 nan 8.190 nan 0.000 0.442 133 c N 5.571 124.229 118.600 0.097 0.000 2.431 133 c HA 0.758 5.319 4.570 -0.015 0.000 0.321 133 c C -1.001 173.020 174.090 -0.116 0.000 1.202 133 c CA -0.608 55.734 56.329 0.022 0.000 1.398 133 c CB 0.052 42.484 42.510 -0.130 0.000 2.047 133 c HN 0.685 nan 8.230 nan 0.000 0.465 134 F N 5.568 125.646 119.950 0.214 0.000 2.443 134 F HA 0.724 5.240 4.527 -0.018 0.000 0.335 134 F C -0.100 175.766 175.800 0.110 0.000 1.104 134 F CA -0.911 57.177 58.000 0.147 0.000 1.013 134 F CB 1.496 40.600 39.000 0.173 0.000 1.136 134 F HN 0.286 nan 8.300 nan 0.000 0.470 135 L N 4.657 126.066 121.223 0.310 0.000 2.388 135 L HA 0.438 4.769 4.340 -0.015 0.000 0.267 135 L C -0.726 176.379 176.870 0.392 0.000 0.995 135 L CA -0.318 54.661 54.840 0.231 0.000 0.864 135 L CB 0.783 42.884 42.059 0.071 0.000 1.216 135 L HN 0.433 nan 8.230 nan 0.000 0.430 136 N N 2.066 120.952 118.700 0.309 0.000 2.361 136 N HA 0.394 5.125 4.740 -0.015 0.000 0.302 136 N C -0.342 175.304 175.510 0.226 0.000 1.074 136 N CA -0.832 52.363 53.050 0.241 0.000 0.850 136 N CB 1.517 40.079 38.487 0.124 0.000 1.228 136 N HN 0.465 nan 8.380 nan 0.000 0.491 137 N N -0.267 118.500 118.700 0.111 0.000 2.746 137 N HA -0.206 4.525 4.740 -0.015 0.000 0.250 137 N C -1.249 174.341 175.510 0.134 0.000 1.055 137 N CA 0.490 53.572 53.050 0.054 0.000 0.699 137 N CB -1.554 36.965 38.487 0.053 0.000 0.919 137 N HN 0.482 nan 8.380 nan 0.000 0.548 138 F N -1.823 118.194 119.950 0.112 0.000 2.541 138 F HA 0.860 5.376 4.527 -0.018 0.000 0.331 138 F C -0.280 175.703 175.800 0.304 0.000 1.057 138 F CA -1.369 56.681 58.000 0.083 0.000 0.975 138 F CB 1.212 40.101 39.000 -0.185 0.000 1.246 138 F HN 0.002 nan 8.300 nan 0.000 0.484 139 Y N 1.746 122.300 120.300 0.424 0.000 2.474 139 Y HA 0.442 4.983 4.550 -0.015 0.000 0.326 139 Y C -2.891 173.309 175.900 0.500 0.000 1.160 139 Y CA -2.069 56.282 58.100 0.418 0.000 1.056 139 Y CB 2.369 40.968 38.460 0.230 0.000 1.330 139 Y HN 0.526 nan 8.280 nan 0.000 0.447 140 P HA 0.123 nan 4.420 nan 0.000 0.289 140 P C -0.245 177.012 177.300 -0.071 0.000 1.299 140 P CA -0.088 62.583 63.100 -0.716 0.000 0.766 140 P CB 1.000 32.397 31.700 -0.506 0.000 1.226 141 K N -0.736 119.460 120.400 -0.340 0.000 2.148 141 K HA -0.107 4.204 4.320 -0.015 0.000 0.204 141 K C 0.357 176.990 176.600 0.056 0.000 1.050 141 K CA 0.929 57.023 56.287 -0.322 0.000 0.942 141 K CB -0.832 31.079 32.500 -0.983 0.000 0.724 141 K HN 0.209 nan 8.250 nan 0.000 0.446 142 D N 1.274 121.649 120.400 -0.042 0.000 2.472 142 D HA 0.159 4.790 4.640 -0.015 0.000 0.248 142 D C -0.839 175.497 176.300 0.060 0.000 1.174 142 D CA 0.389 54.372 54.000 -0.029 0.000 0.883 142 D CB 0.312 41.056 40.800 -0.093 0.000 1.149 142 D HN 0.346 nan 8.370 nan 0.000 0.488 143 I N 3.094 123.699 120.570 0.059 0.000 2.828 143 I HA 0.278 4.439 4.170 -0.015 0.000 0.295 143 I C -1.838 174.301 176.117 0.036 0.000 1.459 143 I CA -0.869 60.453 61.300 0.036 0.000 1.015 143 I CB 1.898 39.804 38.000 -0.156 0.000 1.345 143 I HN 0.249 nan 8.210 nan 0.000 0.449 144 N N 4.958 123.659 118.700 0.002 0.000 2.354 144 N HA 0.600 5.331 4.740 -0.015 0.000 0.287 144 N C -1.794 173.700 175.510 -0.026 0.000 1.016 144 N CA -0.265 52.792 53.050 0.012 0.000 0.871 144 N CB 2.174 40.660 38.487 -0.001 0.000 1.299 144 N HN 0.298 nan 8.380 nan 0.000 0.482 145 V N 3.370 123.275 119.914 -0.015 0.000 2.495 145 V HA 0.482 4.593 4.120 -0.015 0.000 0.298 145 V C -0.018 176.022 176.094 -0.090 0.000 1.031 145 V CA -0.799 61.441 62.300 -0.101 0.000 0.871 145 V CB 1.593 33.347 31.823 -0.116 0.000 0.988 145 V HN 0.570 nan 8.190 nan 0.000 0.432 146 K N 3.810 124.112 120.400 -0.163 0.000 2.397 146 K HA 0.441 4.752 4.320 -0.015 0.000 0.253 146 K C -1.803 174.680 176.600 -0.195 0.000 0.932 146 K CA -0.590 55.645 56.287 -0.086 0.000 0.795 146 K CB 1.664 34.140 32.500 -0.039 0.000 1.159 146 K HN 0.615 nan 8.250 nan 0.000 0.424 147 W N 3.526 124.821 121.300 -0.009 0.000 2.417 147 W HA 0.388 5.044 4.660 -0.006 0.000 0.317 147 W C -0.118 176.375 176.519 -0.042 0.000 1.121 147 W CA -0.461 56.875 57.345 -0.014 0.000 1.208 147 W CB 1.378 30.838 29.460 -0.001 0.000 1.253 147 W HN 0.297 nan 8.180 nan 0.000 0.533 148 K N 3.767 124.290 120.400 0.204 0.000 2.422 148 K HA 0.637 4.947 4.320 -0.015 0.000 0.251 148 K C -1.066 175.518 176.600 -0.027 0.000 0.933 148 K CA -0.904 55.417 56.287 0.055 0.000 0.798 148 K CB 2.411 34.903 32.500 -0.014 0.000 1.238 148 K HN 0.328 nan 8.250 nan 0.000 0.428 149 I N 2.243 122.708 120.570 -0.174 0.000 2.418 149 I HA 0.116 4.277 4.170 -0.015 0.000 0.287 149 I C -0.544 175.352 176.117 -0.370 0.000 1.008 149 I CA -0.550 60.489 61.300 -0.435 0.000 1.104 149 I CB 1.744 39.394 38.000 -0.583 0.000 1.264 149 I HN 0.688 nan 8.210 nan 0.000 0.438 150 D N 5.573 125.765 120.400 -0.346 0.000 2.692 150 D HA -0.209 4.422 4.640 -0.015 0.000 0.233 150 D C 1.163 177.389 176.300 -0.122 0.000 1.172 150 D CA 1.625 55.516 54.000 -0.182 0.000 0.636 150 D CB -0.702 40.050 40.800 -0.081 0.000 1.028 150 D HN 1.168 nan 8.370 nan 0.000 0.419 151 G N -1.353 107.376 108.800 -0.120 0.000 2.179 151 G HA2 -0.309 3.642 3.960 -0.015 0.000 0.260 151 G HA3 -0.309 3.642 3.960 -0.015 0.000 0.260 151 G C 0.362 175.223 174.900 -0.065 0.000 0.977 151 G CA 0.493 45.547 45.100 -0.077 0.000 0.641 151 G HN 0.545 nan 8.290 nan 0.000 0.533 152 S N 0.368 116.018 115.700 -0.084 0.000 2.451 152 S HA 0.503 4.964 4.470 -0.015 0.000 0.301 152 S C 0.032 174.602 174.600 -0.049 0.000 1.116 152 S CA -0.498 57.664 58.200 -0.063 0.000 1.093 152 S CB 1.992 65.149 63.200 -0.072 0.000 1.017 152 S HN 0.500 nan 8.310 nan 0.000 0.482 153 E N 2.798 122.988 120.200 -0.017 0.000 2.376 153 E HA 0.032 4.373 4.350 -0.015 0.000 0.266 153 E C -0.590 176.022 176.600 0.020 0.000 1.009 153 E CA -0.232 56.178 56.400 0.017 0.000 0.902 153 E CB 0.445 30.158 29.700 0.022 0.000 0.972 153 E HN 0.284 nan 8.360 nan 0.000 0.439 154 R N 4.053 124.591 120.500 0.062 0.000 2.310 154 R HA 0.135 4.466 4.340 -0.015 0.000 0.324 154 R C 0.051 176.400 176.300 0.082 0.000 0.955 154 R CA -0.257 55.867 56.100 0.040 0.000 0.830 154 R CB 1.215 31.515 30.300 -0.001 0.000 1.154 154 R HN 0.702 nan 8.270 nan 0.000 0.458 155 Q N 0.783 120.614 119.800 0.052 0.000 2.392 155 Q HA 0.110 4.441 4.340 -0.015 0.000 0.219 155 Q C -0.326 175.699 176.000 0.041 0.000 0.895 155 Q CA 0.518 56.360 55.803 0.065 0.000 0.929 155 Q CB 0.465 29.235 28.738 0.053 0.000 1.077 155 Q HN 0.565 nan 8.270 nan 0.000 0.532 156 N N -0.559 118.147 118.700 0.010 0.000 2.492 156 N HA 0.459 5.190 4.740 -0.015 0.000 0.289 156 N C 0.244 175.730 175.510 -0.041 0.000 1.133 156 N CA 0.056 53.103 53.050 -0.006 0.000 0.961 156 N CB 1.393 39.877 38.487 -0.004 0.000 1.186 156 N HN 0.122 nan 8.380 nan 0.000 0.493 157 G N -0.716 108.060 108.800 -0.040 0.000 2.136 157 G HA2 -0.244 3.707 3.960 -0.015 0.000 0.242 157 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.242 157 G C -0.278 174.558 174.900 -0.107 0.000 0.989 157 G CA -0.082 44.976 45.100 -0.071 0.000 0.682 157 G HN 0.400 nan 8.290 nan 0.000 0.522 158 V N 0.646 120.519 119.914 -0.069 0.000 2.481 158 V HA 0.739 4.850 4.120 -0.015 0.000 0.286 158 V C 0.466 176.553 176.094 -0.010 0.000 1.042 158 V CA -0.527 61.741 62.300 -0.054 0.000 0.928 158 V CB 1.901 33.751 31.823 0.044 0.000 0.986 158 V HN 0.476 nan 8.190 nan 0.000 0.462 159 L N 5.066 126.278 121.223 -0.018 0.000 2.372 159 L HA 0.635 4.966 4.340 -0.015 0.000 0.274 159 L C -0.737 176.105 176.870 -0.047 0.000 0.988 159 L CA -0.233 54.597 54.840 -0.016 0.000 0.833 159 L CB 1.444 43.486 42.059 -0.029 0.000 1.236 159 L HN 0.592 nan 8.230 nan 0.000 0.410 160 N N 2.583 121.225 118.700 -0.095 0.000 2.370 160 N HA 0.562 5.293 4.740 -0.015 0.000 0.303 160 N C -1.361 173.855 175.510 -0.490 0.000 1.103 160 N CA -0.472 52.363 53.050 -0.358 0.000 0.848 160 N CB 2.194 40.375 38.487 -0.510 0.000 1.235 160 N HN 0.498 nan 8.380 nan 0.000 0.496 161 S N 0.471 115.772 115.700 -0.665 0.000 2.546 161 S HA 0.663 5.124 4.470 -0.015 0.000 0.274 161 S C -1.846 172.478 174.600 -0.459 0.000 1.121 161 S CA -0.720 57.260 58.200 -0.366 0.000 0.887 161 S CB 0.830 63.993 63.200 -0.063 0.000 1.094 161 S HN 0.413 nan 8.310 nan 0.000 0.474 162 W N 2.861 124.243 121.300 0.136 0.000 2.785 162 W HA 0.329 4.984 4.660 -0.009 0.000 0.333 162 W C 0.244 176.848 176.519 0.142 0.000 1.062 162 W CA -0.813 56.627 57.345 0.160 0.000 1.233 162 W CB 1.517 31.067 29.460 0.149 0.000 1.413 162 W HN 0.783 nan 8.180 nan 0.000 0.489 163 T N -0.970 113.780 114.554 0.326 0.000 2.860 163 T HA 0.089 4.430 4.350 -0.015 0.000 0.299 163 T C 0.102 174.965 174.700 0.273 0.000 1.045 163 T CA -0.567 61.664 62.100 0.218 0.000 1.071 163 T CB 1.118 70.052 68.868 0.112 0.000 0.985 163 T HN 0.138 nan 8.240 nan 0.000 0.537 164 D N 1.091 121.592 120.400 0.169 0.000 2.378 164 D HA 0.059 4.690 4.640 -0.015 0.000 0.238 164 D C 0.515 176.790 176.300 -0.042 0.000 1.180 164 D CA -0.018 54.061 54.000 0.131 0.000 0.895 164 D CB 0.314 41.157 40.800 0.071 0.000 1.192 164 D HN 0.660 nan 8.370 nan 0.000 0.438 165 Q N 0.950 120.619 119.800 -0.218 0.000 2.269 165 Q HA -0.099 4.231 4.340 -0.015 0.000 0.300 165 Q C -0.482 175.349 176.000 -0.281 0.000 1.070 165 Q CA 0.214 55.666 55.803 -0.585 0.000 0.957 165 Q CB 0.358 28.800 28.738 -0.493 0.000 1.131 165 Q HN 0.339 nan 8.270 nan 0.000 0.377 166 D N 1.106 121.339 120.400 -0.279 0.000 2.488 166 D HA -0.073 4.558 4.640 -0.015 0.000 0.238 166 D C 0.855 177.080 176.300 -0.125 0.000 1.138 166 D CA 0.682 54.588 54.000 -0.157 0.000 0.873 166 D CB 0.806 41.524 40.800 -0.137 0.000 1.183 166 D HN 0.558 nan 8.370 nan 0.000 0.458 167 S N 2.676 118.327 115.700 -0.082 0.000 2.522 167 S HA -0.049 4.412 4.470 -0.015 0.000 0.227 167 S C 1.234 175.799 174.600 -0.059 0.000 0.986 167 S CA 0.542 58.705 58.200 -0.062 0.000 0.929 167 S CB 0.103 63.279 63.200 -0.040 0.000 0.769 167 S HN 0.491 nan 8.310 nan 0.000 0.529 168 K N 1.069 121.431 120.400 -0.064 0.000 2.273 168 K HA 0.098 4.409 4.320 -0.015 0.000 0.206 168 K C 1.251 177.809 176.600 -0.069 0.000 1.072 168 K CA 0.981 57.234 56.287 -0.057 0.000 0.953 168 K CB -0.003 32.469 32.500 -0.046 0.000 1.043 168 K HN 0.464 nan 8.250 nan 0.000 0.477 169 D N -0.789 119.562 120.400 -0.081 0.000 2.369 169 D HA 0.079 4.710 4.640 -0.015 0.000 0.211 169 D C 0.008 176.230 176.300 -0.130 0.000 1.077 169 D CA 0.108 54.055 54.000 -0.089 0.000 0.842 169 D CB 0.654 41.414 40.800 -0.067 0.000 0.947 169 D HN -0.054 nan 8.370 nan 0.000 0.509 170 S N -1.234 114.372 115.700 -0.157 0.000 3.084 170 S HA -0.188 4.272 4.470 -0.015 0.000 0.277 170 S C 0.621 175.074 174.600 -0.244 0.000 1.295 170 S CA 1.100 59.171 58.200 -0.215 0.000 1.170 170 S CB -2.473 60.582 63.200 -0.242 0.000 1.412 170 S HN 0.854 nan 8.310 nan 0.000 0.669 171 T N -0.925 113.512 114.554 -0.195 0.000 2.847 171 T HA 0.689 5.030 4.350 -0.015 0.000 0.279 171 T C -0.190 174.291 174.700 -0.365 0.000 0.984 171 T CA -0.435 61.588 62.100 -0.129 0.000 0.988 171 T CB 0.793 69.623 68.868 -0.063 0.000 1.040 171 T HN 0.176 nan 8.240 nan 0.000 0.528 172 Y N -0.526 119.604 120.300 -0.283 0.000 2.528 172 Y HA 0.626 5.166 4.550 -0.017 0.000 0.335 172 Y C 0.594 176.082 175.900 -0.686 0.000 1.093 172 Y CA -0.716 57.092 58.100 -0.487 0.000 1.134 172 Y CB 2.467 40.540 38.460 -0.645 0.000 1.253 172 Y HN 0.792 nan 8.280 nan 0.000 0.478 173 S N 2.439 118.068 115.700 -0.119 0.000 2.599 173 S HA 0.699 5.160 4.470 -0.015 0.000 0.287 173 S C -1.284 173.508 174.600 0.320 0.000 1.105 173 S CA -0.927 57.331 58.200 0.096 0.000 0.899 173 S CB 2.031 65.282 63.200 0.084 0.000 1.100 173 S HN 0.649 nan 8.310 nan 0.000 0.482 174 M N 1.842 121.690 119.600 0.413 0.000 2.501 174 M HA 0.613 5.084 4.480 -0.015 0.000 0.293 174 M C -1.500 174.884 176.300 0.139 0.000 1.192 174 M CA -0.341 55.057 55.300 0.163 0.000 0.886 174 M CB 2.134 34.830 32.600 0.160 0.000 1.710 174 M HN 0.644 nan 8.290 nan 0.000 0.457 175 S N 1.876 117.571 115.700 -0.009 0.000 2.502 175 S HA 0.696 5.157 4.470 -0.015 0.000 0.304 175 S C -1.464 173.071 174.600 -0.108 0.000 1.097 175 S CA -0.445 57.793 58.200 0.063 0.000 1.045 175 S CB 1.744 65.060 63.200 0.193 0.000 1.019 175 S HN 0.722 nan 8.310 nan 0.000 0.481 176 S N 2.971 118.645 115.700 -0.044 0.000 2.532 176 S HA 0.707 5.168 4.470 -0.015 0.000 0.299 176 S C -1.124 173.586 174.600 0.182 0.000 1.105 176 S CA -0.382 57.867 58.200 0.080 0.000 1.018 176 S CB 1.339 64.657 63.200 0.198 0.000 1.021 176 S HN 0.736 nan 8.310 nan 0.000 0.483 177 T N 4.960 119.555 114.554 0.068 0.000 2.809 177 T HA 0.444 4.784 4.350 -0.015 0.000 0.284 177 T C -1.038 173.532 174.700 -0.216 0.000 0.992 177 T CA -0.397 61.669 62.100 -0.057 0.000 0.957 177 T CB 1.056 69.870 68.868 -0.090 0.000 0.942 177 T HN 0.517 nan 8.240 nan 0.000 0.439 178 L N 4.086 124.989 121.223 -0.534 0.000 2.265 178 L HA 0.566 4.897 4.340 -0.015 0.000 0.289 178 L C -0.216 176.425 176.870 -0.383 0.000 1.033 178 L CA 0.215 54.656 54.840 -0.665 0.000 0.814 178 L CB 0.919 42.187 42.059 -1.318 0.000 1.203 178 L HN 0.562 nan 8.230 nan 0.000 0.423 179 T N 6.550 120.962 114.554 -0.237 0.000 2.779 179 T HA 0.665 5.006 4.350 -0.015 0.000 0.280 179 T C -0.201 174.437 174.700 -0.103 0.000 0.987 179 T CA -0.278 61.730 62.100 -0.153 0.000 0.966 179 T CB 0.752 69.553 68.868 -0.112 0.000 0.933 179 T HN 0.449 nan 8.240 nan 0.000 0.442 180 L N 1.767 122.949 121.223 -0.068 0.000 2.257 180 L HA 0.675 5.006 4.340 -0.015 0.000 0.257 180 L C 0.947 177.821 176.870 0.007 0.000 1.033 180 L CA -1.388 53.451 54.840 -0.003 0.000 0.835 180 L CB 1.642 43.748 42.059 0.078 0.000 1.398 180 L HN 0.604 nan 8.230 nan 0.000 0.429 181 T N -3.271 111.307 114.554 0.041 0.000 2.828 181 T HA 0.135 4.476 4.350 -0.015 0.000 0.290 181 T C 0.824 175.573 174.700 0.082 0.000 1.019 181 T CA -0.498 61.627 62.100 0.042 0.000 1.031 181 T CB 1.322 70.216 68.868 0.044 0.000 1.001 181 T HN 0.730 nan 8.240 nan 0.000 0.531 182 K N 0.538 120.977 120.400 0.064 0.000 2.063 182 K HA -0.205 4.106 4.320 -0.015 0.000 0.208 182 K C 1.458 178.148 176.600 0.151 0.000 1.048 182 K CA 1.955 58.307 56.287 0.109 0.000 0.928 182 K CB -0.353 32.186 32.500 0.066 0.000 0.713 182 K HN 0.642 nan 8.250 nan 0.000 0.442 183 D N 0.666 121.124 120.400 0.097 0.000 2.104 183 D HA -0.205 4.426 4.640 -0.015 0.000 0.194 183 D C 1.846 178.204 176.300 0.097 0.000 0.994 183 D CA 1.312 55.360 54.000 0.079 0.000 0.830 183 D CB -0.132 40.698 40.800 0.049 0.000 0.959 183 D HN 0.477 nan 8.370 nan 0.000 0.452 184 E N -0.456 119.821 120.200 0.128 0.000 2.051 184 E HA -0.232 4.109 4.350 -0.015 0.000 0.192 184 E C 2.177 178.947 176.600 0.284 0.000 0.991 184 E CA 0.701 57.210 56.400 0.181 0.000 0.799 184 E CB -0.217 29.591 29.700 0.181 0.000 0.748 184 E HN 0.277 nan 8.360 nan 0.000 0.449 185 Y N 1.663 122.064 120.300 0.169 0.000 2.165 185 Y HA -0.210 4.336 4.550 -0.008 0.000 0.286 185 Y C 1.746 177.776 175.900 0.217 0.000 1.155 185 Y CA 2.218 60.451 58.100 0.221 0.000 1.164 185 Y CB -0.068 38.440 38.460 0.079 0.000 0.978 185 Y HN 0.098 nan 8.280 nan 0.000 0.513 186 E N -0.415 119.829 120.200 0.073 0.000 2.347 186 E HA -0.137 4.204 4.350 -0.015 0.000 0.196 186 E C 2.097 178.647 176.600 -0.082 0.000 1.008 186 E CA 0.431 56.806 56.400 -0.042 0.000 0.852 186 E CB -0.060 29.666 29.700 0.044 0.000 0.783 186 E HN 0.533 nan 8.360 nan 0.000 0.505 187 R N 0.060 120.502 120.500 -0.097 0.000 2.193 187 R HA 0.027 4.358 4.340 -0.015 0.000 0.213 187 R C 0.758 176.784 176.300 -0.456 0.000 1.055 187 R CA 0.645 56.584 56.100 -0.269 0.000 0.995 187 R CB 0.120 30.209 30.300 -0.350 0.000 0.893 187 R HN 0.208 nan 8.270 nan 0.000 0.459 188 H N -0.908 118.122 119.070 -0.066 0.000 2.651 188 H HA 0.255 4.801 4.556 -0.016 0.000 0.353 188 H C 0.227 175.481 175.328 -0.123 0.000 1.178 188 H CA -0.497 55.474 56.048 -0.129 0.000 1.224 188 H CB 1.677 31.307 29.762 -0.221 0.000 1.702 188 H HN 0.003 nan 8.280 nan 0.000 0.550 189 N N -0.213 118.462 118.700 -0.043 0.000 2.684 189 N HA -0.032 4.698 4.740 -0.015 0.000 0.220 189 N C -0.096 175.381 175.510 -0.054 0.000 1.037 189 N CA 0.007 53.040 53.050 -0.028 0.000 0.975 189 N CB 0.443 38.908 38.487 -0.037 0.000 1.426 189 N HN 0.444 nan 8.380 nan 0.000 0.450 190 S N -0.004 115.561 115.700 -0.225 0.000 2.489 190 S HA 0.481 4.942 4.470 -0.015 0.000 0.291 190 S C -1.336 172.936 174.600 -0.548 0.000 1.151 190 S CA -0.642 57.410 58.200 -0.247 0.000 1.082 190 S CB 0.724 63.827 63.200 -0.161 0.000 1.019 190 S HN 0.145 nan 8.310 nan 0.000 0.492 191 Y N 0.619 120.654 120.300 -0.442 0.000 2.373 191 Y HA 0.558 5.099 4.550 -0.015 0.000 0.336 191 Y C 0.168 175.919 175.900 -0.249 0.000 0.979 191 Y CA -0.572 57.297 58.100 -0.385 0.000 1.080 191 Y CB 2.711 40.722 38.460 -0.747 0.000 1.190 191 Y HN 0.754 nan 8.280 nan 0.000 0.446 192 T N 2.395 116.999 114.554 0.084 0.000 2.921 192 T HA 0.320 4.661 4.350 -0.015 0.000 0.297 192 T C -1.419 173.229 174.700 -0.086 0.000 1.013 192 T CA -0.550 61.554 62.100 0.006 0.000 0.990 192 T CB 1.186 70.025 68.868 -0.047 0.000 1.023 192 T HN 0.723 nan 8.240 nan 0.000 0.447 193 c N 3.811 122.234 118.600 -0.294 0.000 2.298 193 c HA 0.635 5.196 4.570 -0.015 0.000 0.323 193 c C -0.293 173.585 174.090 -0.353 0.000 1.284 193 c CA -0.339 55.604 56.329 -0.644 0.000 1.577 193 c CB -0.574 41.515 42.510 -0.702 0.000 2.249 193 c HN 0.936 nan 8.230 nan 0.000 0.497 194 E N 3.447 123.449 120.200 -0.330 0.000 2.199 194 E HA 0.622 4.963 4.350 -0.015 0.000 0.265 194 E C -0.901 175.590 176.600 -0.181 0.000 0.882 194 E CA -0.271 56.013 56.400 -0.192 0.000 0.759 194 E CB 1.959 31.580 29.700 -0.132 0.000 1.148 194 E HN 0.839 nan 8.360 nan 0.000 0.412 195 A N 2.699 125.436 122.820 -0.139 0.000 2.318 195 A HA 0.538 4.849 4.320 -0.015 0.000 0.317 195 A C -0.454 177.087 177.584 -0.071 0.000 1.159 195 A CA -0.574 51.388 52.037 -0.125 0.000 0.799 195 A CB 1.241 20.148 19.000 -0.153 0.000 1.194 195 A HN 0.462 nan 8.150 nan 0.000 0.479 196 T N 3.351 117.875 114.554 -0.050 0.000 2.758 196 T HA 0.515 4.856 4.350 -0.015 0.000 0.285 196 T C -0.591 174.124 174.700 0.024 0.000 0.981 196 T CA -0.042 62.049 62.100 -0.016 0.000 0.965 196 T CB 0.178 69.031 68.868 -0.024 0.000 0.927 196 T HN 0.702 nan 8.240 nan 0.000 0.448 197 H N 2.141 121.163 119.070 -0.080 0.000 2.961 197 H HA 0.257 4.804 4.556 -0.015 0.000 0.371 197 H C 0.716 176.026 175.328 -0.031 0.000 1.190 197 H CA -0.773 55.229 56.048 -0.076 0.000 1.138 197 H CB 1.927 31.622 29.762 -0.112 0.000 1.816 197 H HN 0.634 nan 8.280 nan 0.000 0.551 198 K N 0.454 120.568 120.400 -0.477 0.000 2.360 198 K HA -0.083 4.227 4.320 -0.015 0.000 0.201 198 K C 0.980 177.559 176.600 -0.035 0.000 1.046 198 K CA 1.824 57.982 56.287 -0.215 0.000 0.945 198 K CB -0.113 32.249 32.500 -0.230 0.000 0.750 198 K HN 0.456 nan 8.250 nan 0.000 0.464 199 T N -2.290 112.341 114.554 0.129 0.000 3.148 199 T HA 0.037 4.378 4.350 -0.015 0.000 0.253 199 T C 0.580 175.349 174.700 0.115 0.000 1.134 199 T CA -0.144 62.064 62.100 0.180 0.000 1.051 199 T CB 0.201 69.252 68.868 0.304 0.000 0.959 199 T HN 0.137 nan 8.240 nan 0.000 0.525 200 S N 0.656 116.408 115.700 0.087 0.000 2.547 200 S HA 0.461 4.922 4.470 -0.015 0.000 0.281 200 S C 1.061 175.677 174.600 0.027 0.000 1.118 200 S CA -0.287 57.944 58.200 0.051 0.000 0.947 200 S CB 1.763 64.991 63.200 0.046 0.000 1.053 200 S HN 0.397 nan 8.310 nan 0.000 0.482 201 T N 0.577 115.142 114.554 0.018 0.000 3.055 201 T HA 0.164 4.505 4.350 -0.015 0.000 0.265 201 T C 0.791 175.493 174.700 0.003 0.000 1.111 201 T CA 0.612 62.717 62.100 0.008 0.000 1.118 201 T CB -0.360 68.513 68.868 0.008 0.000 0.909 201 T HN 0.699 nan 8.240 nan 0.000 0.501 202 S N 0.885 116.587 115.700 0.004 0.000 2.568 202 S HA 0.719 5.180 4.470 -0.015 0.000 0.293 202 S C -3.351 171.246 174.600 -0.005 0.000 1.089 202 S CA -1.883 56.316 58.200 -0.002 0.000 0.945 202 S CB 1.885 65.084 63.200 -0.003 0.000 1.077 202 S HN -0.027 nan 8.310 nan 0.000 0.485 203 P HA 0.335 nan 4.420 nan 0.000 0.271 203 P C -0.911 176.373 177.300 -0.027 0.000 1.218 203 P CA -0.359 62.727 63.100 -0.023 0.000 0.780 203 P CB 0.092 31.771 31.700 -0.035 0.000 0.901 204 I N 2.248 122.797 120.570 -0.034 0.000 2.379 204 I HA 0.105 4.266 4.170 -0.015 0.000 0.290 204 I C -0.000 176.081 176.117 -0.060 0.000 1.063 204 I CA 0.092 61.369 61.300 -0.038 0.000 1.351 204 I CB 0.505 38.481 38.000 -0.040 0.000 1.410 204 I HN -0.000 nan 8.210 nan 0.000 0.505 205 V N 7.313 127.197 119.914 -0.050 0.000 2.417 205 V HA 0.488 4.599 4.120 -0.015 0.000 0.291 205 V C -0.011 176.054 176.094 -0.047 0.000 1.024 205 V CA -0.828 61.436 62.300 -0.060 0.000 0.861 205 V CB 1.530 33.326 31.823 -0.046 0.000 0.985 205 V HN 0.498 nan 8.190 nan 0.000 0.436 206 K N 3.004 123.368 120.400 -0.060 0.000 2.345 206 K HA 0.784 5.095 4.320 -0.015 0.000 0.255 206 K C -0.873 175.730 176.600 0.005 0.000 0.934 206 K CA -0.375 55.897 56.287 -0.025 0.000 0.801 206 K CB 2.267 34.749 32.500 -0.031 0.000 1.137 206 K HN 0.700 nan 8.250 nan 0.000 0.424 207 S N 1.660 117.392 115.700 0.053 0.000 2.618 207 S HA 0.781 5.242 4.470 -0.015 0.000 0.277 207 S C -1.083 173.636 174.600 0.198 0.000 1.138 207 S CA -0.906 57.336 58.200 0.070 0.000 0.844 207 S CB 1.244 64.445 63.200 0.000 0.000 1.127 207 S HN 0.541 nan 8.310 nan 0.000 0.474 208 F N -0.743 119.275 119.950 0.113 0.000 2.662 208 F HA 0.680 5.196 4.527 -0.019 0.000 0.312 208 F C -1.339 174.561 175.800 0.167 0.000 1.113 208 F CA -1.073 56.991 58.000 0.106 0.000 0.951 208 F CB 0.943 39.993 39.000 0.083 0.000 1.344 208 F HN 0.492 nan 8.300 nan 0.000 0.462 209 N N 1.252 120.136 118.700 0.308 0.000 2.400 209 N HA 0.342 5.073 4.740 -0.015 0.000 0.288 209 N C 0.564 176.306 175.510 0.385 0.000 1.024 209 N CA -1.004 52.177 53.050 0.218 0.000 0.894 209 N CB 2.216 40.777 38.487 0.123 0.000 1.173 209 N HN 0.771 nan 8.380 nan 0.000 0.487 210 R N 2.099 122.789 120.500 0.316 0.000 2.133 210 R HA -0.172 4.159 4.340 -0.015 0.000 0.247 210 R C 0.503 176.916 176.300 0.188 0.000 1.151 210 R CA 1.580 57.843 56.100 0.271 0.000 0.971 210 R CB -0.035 30.232 30.300 -0.055 0.000 0.866 210 R HN 0.550 nan 8.270 nan 0.000 0.447 211 N N 1.323 120.098 118.700 0.125 0.000 2.461 211 N HA -0.056 4.675 4.740 -0.015 0.000 0.188 211 N C -0.315 175.248 175.510 0.089 0.000 1.134 211 N CA 0.464 53.566 53.050 0.087 0.000 0.878 211 N CB 0.130 38.647 38.487 0.051 0.000 0.972 211 N HN 0.575 nan 8.380 nan 0.000 0.456 212 E N 0.000 120.272 120.200 0.121 0.000 2.725 212 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 212 E CA 0.000 56.455 56.400 0.091 0.000 0.976 212 E CB 0.000 29.764 29.700 0.106 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440