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 1h8v_1_D DATA FIRST_RESID 2 DATA SEQUENCE TScDQWATFT GNGYTVSNNL WGASAGSGFG cVTAVSLSGG ASWHADWQWS DATA SEQUENCE GGQNNVKSYQ NSQIAIPQKR TVNSISSMPT TASWSYSGSN IRANVAYDLF DATA SEQUENCE TAANPNHVTY SGDYELMIWL GKYGDIGPIG SSQGTVNVGG QSWTLYYGYN DATA SEQUENCE GAMQVYSFVA QTNTTNYSGD VKNFFNYLRD NKGYNAAGQY VLSYQFGTEP DATA SEQUENCE FTGSGTLNVA SWTASIN 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.887 174.700 0.312 0.000 1.109 2 T CA 0.000 62.108 62.100 0.013 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 S N 0.185 116.084 115.700 0.333 0.000 2.537 3 S HA 0.523 4.993 4.470 0.000 0.000 0.271 3 S C -0.258 174.442 174.600 0.167 0.000 1.148 3 S CA -0.592 57.752 58.200 0.239 0.000 0.868 3 S CB 0.935 64.259 63.200 0.207 0.000 1.115 3 S HN 0.897 nan 8.310 nan 0.000 0.461 4 c N 1.956 120.617 118.600 0.100 0.000 3.243 4 c HA 0.384 4.955 4.570 0.000 0.000 0.286 4 c C 0.108 174.230 174.090 0.053 0.000 1.373 4 c CA -0.676 55.710 56.329 0.096 0.000 1.749 4 c CB -1.360 41.190 42.510 0.067 0.000 2.313 4 c HN 0.754 nan 8.230 nan 0.000 0.644 5 D N 1.438 121.854 120.400 0.026 0.000 2.443 5 D HA -0.029 4.611 4.640 0.000 0.000 0.239 5 D C 1.144 177.397 176.300 -0.078 0.000 1.136 5 D CA 0.365 54.353 54.000 -0.019 0.000 0.879 5 D CB 0.519 41.313 40.800 -0.009 0.000 1.195 5 D HN 0.405 nan 8.370 nan 0.000 0.443 6 Q N 1.630 121.309 119.800 -0.203 0.000 2.112 6 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 6 Q C 0.470 176.111 176.000 -0.597 0.000 0.987 6 Q CA 1.642 57.139 55.803 -0.510 0.000 0.858 6 Q CB 0.045 28.298 28.738 -0.808 0.000 0.905 6 Q HN 0.679 nan 8.270 nan 0.000 0.420 7 W N 0.064 121.368 121.300 0.006 0.000 2.771 7 W HA 0.549 5.209 4.660 0.000 0.000 0.412 7 W C -0.020 176.462 176.519 -0.060 0.000 0.965 7 W CA -0.694 56.639 57.345 -0.019 0.000 2.045 7 W CB 0.387 29.831 29.460 -0.027 0.000 1.176 7 W HN 0.066 nan 8.180 nan 0.000 0.634 8 A N 1.557 124.418 122.820 0.069 0.000 2.483 8 A HA 0.502 4.822 4.320 0.000 0.000 0.238 8 A C 0.599 178.099 177.584 -0.139 0.000 1.070 8 A CA 0.873 52.862 52.037 -0.079 0.000 0.770 8 A CB 0.111 19.046 19.000 -0.107 0.000 1.008 8 A HN 0.208 nan 8.150 nan 0.000 0.497 9 T N -1.066 113.289 114.554 -0.331 0.000 2.894 9 T HA 0.702 5.053 4.350 0.000 0.000 0.309 9 T C -0.944 173.426 174.700 -0.551 0.000 1.208 9 T CA -0.540 61.392 62.100 -0.280 0.000 1.016 9 T CB 0.971 69.773 68.868 -0.110 0.000 1.192 9 T HN 0.418 nan 8.240 nan 0.000 0.491 10 F N 0.708 120.644 119.950 -0.023 0.000 2.539 10 F HA 0.621 5.148 4.527 0.000 0.000 0.318 10 F C 0.347 176.146 175.800 -0.002 0.000 1.135 10 F CA -0.621 57.373 58.000 -0.010 0.000 0.915 10 F CB 2.838 41.827 39.000 -0.019 0.000 1.176 10 F HN 0.667 nan 8.300 nan 0.000 0.440 11 T N 1.745 116.398 114.554 0.166 0.000 2.863 11 T HA 0.815 5.166 4.350 0.000 0.000 0.285 11 T C -0.341 174.438 174.700 0.133 0.000 1.009 11 T CA -1.045 61.132 62.100 0.127 0.000 0.989 11 T CB 1.842 70.758 68.868 0.080 0.000 1.004 11 T HN 0.909 nan 8.240 nan 0.000 0.455 12 G N 1.005 109.891 108.800 0.143 0.000 2.750 12 G HA2 0.441 4.402 3.960 0.000 0.000 0.298 12 G HA3 0.441 4.402 3.960 0.000 0.000 0.298 12 G C -0.521 174.479 174.900 0.165 0.000 1.412 12 G CA -0.923 44.256 45.100 0.132 0.000 1.078 12 G HN 0.806 nan 8.290 nan 0.000 0.573 13 N N 0.287 119.068 118.700 0.135 0.000 2.698 13 N HA -0.252 4.488 4.740 0.000 0.000 0.258 13 N C 1.519 177.166 175.510 0.227 0.000 0.978 13 N CA 1.273 54.415 53.050 0.152 0.000 0.777 13 N CB -0.372 38.194 38.487 0.132 0.000 0.907 13 N HN 2.045 nan 8.380 nan 0.000 0.543 14 G N -1.727 107.174 108.800 0.168 0.000 2.179 14 G HA2 -0.352 3.608 3.960 0.000 0.000 0.260 14 G HA3 -0.352 3.608 3.960 0.000 0.000 0.260 14 G C -0.334 174.593 174.900 0.045 0.000 0.977 14 G CA 0.484 45.645 45.100 0.103 0.000 0.641 14 G HN 0.510 nan 8.290 nan 0.000 0.533 15 Y N 0.217 120.572 120.300 0.091 0.000 2.446 15 Y HA 0.689 5.239 4.550 0.000 0.000 0.345 15 Y C 0.454 176.404 175.900 0.084 0.000 0.984 15 Y CA -0.414 57.758 58.100 0.121 0.000 1.058 15 Y CB 2.556 41.105 38.460 0.148 0.000 1.220 15 Y HN 0.073 nan 8.280 nan 0.000 0.455 16 T N 2.419 117.088 114.554 0.191 0.000 2.916 16 T HA 0.496 4.846 4.350 0.000 0.000 0.298 16 T C -1.331 173.340 174.700 -0.048 0.000 1.031 16 T CA -0.653 61.497 62.100 0.083 0.000 0.993 16 T CB 1.459 70.358 68.868 0.053 0.000 1.045 16 T HN 0.265 nan 8.240 nan 0.000 0.454 17 V N 3.087 122.951 119.914 -0.084 0.000 2.370 17 V HA 0.590 4.710 4.120 0.000 0.000 0.283 17 V C -0.169 175.835 176.094 -0.150 0.000 1.023 17 V CA -0.473 61.641 62.300 -0.310 0.000 0.857 17 V CB 1.681 33.308 31.823 -0.327 0.000 0.985 17 V HN 0.991 nan 8.190 nan 0.000 0.443 18 S N 3.517 119.071 115.700 -0.243 0.000 2.500 18 S HA 0.329 4.800 4.470 0.000 0.000 0.301 18 S C 0.806 175.356 174.600 -0.082 0.000 1.092 18 S CA -0.582 57.560 58.200 -0.097 0.000 1.030 18 S CB 1.689 64.865 63.200 -0.039 0.000 1.031 18 S HN 0.767 nan 8.310 nan 0.000 0.483 19 N N 2.645 121.353 118.700 0.014 0.000 2.171 19 N HA -0.075 4.665 4.740 0.000 0.000 0.184 19 N C 0.508 176.037 175.510 0.032 0.000 1.021 19 N CA 0.761 53.834 53.050 0.038 0.000 0.854 19 N CB -0.387 38.133 38.487 0.055 0.000 0.994 19 N HN 0.874 nan 8.380 nan 0.000 0.426 20 N N -0.141 118.622 118.700 0.104 0.000 2.686 20 N HA -0.195 4.545 4.740 0.000 0.000 0.261 20 N C -1.039 174.508 175.510 0.062 0.000 1.001 20 N CA -0.093 53.095 53.050 0.230 0.000 0.764 20 N CB -1.028 37.632 38.487 0.288 0.000 0.898 20 N HN 0.310 nan 8.380 nan 0.000 0.544 21 L N 1.830 122.909 121.223 -0.240 0.000 2.672 21 L HA 0.079 4.419 4.340 0.000 0.000 0.238 21 L C 1.933 178.520 176.870 -0.472 0.000 1.392 21 L CA -0.535 54.098 54.840 -0.346 0.000 1.238 21 L CB -0.887 41.028 42.059 -0.240 0.000 1.548 21 L HN 0.459 nan 8.230 nan 0.000 0.423 22 W N 0.190 121.326 121.300 -0.274 0.000 2.421 22 W HA -0.019 4.642 4.660 0.000 0.000 0.270 22 W C 0.772 177.199 176.519 -0.153 0.000 1.233 22 W CA 0.701 57.991 57.345 -0.091 0.000 1.226 22 W CB -0.443 29.110 29.460 0.154 0.000 1.121 22 W HN 0.407 nan 8.180 nan 0.000 0.579 23 G N 0.015 108.236 108.800 -0.964 0.000 3.502 23 G HA2 0.311 4.271 3.960 0.000 0.000 0.267 23 G HA3 0.311 4.271 3.960 0.000 0.000 0.267 23 G C 1.509 175.967 174.900 -0.737 0.000 1.090 23 G CA 0.260 44.791 45.100 -0.950 0.000 0.795 23 G HN 0.262 nan 8.290 nan 0.000 0.535 24 A N 0.899 123.358 122.820 -0.603 0.000 1.948 24 A HA -0.086 4.235 4.320 0.000 0.000 0.220 24 A C 2.504 179.965 177.584 -0.204 0.000 1.177 24 A CA 2.204 53.984 52.037 -0.428 0.000 0.636 24 A CB -0.452 18.467 19.000 -0.135 0.000 0.815 24 A HN 0.296 nan 8.150 nan 0.000 0.449 25 S N -0.515 115.088 115.700 -0.160 0.000 2.500 25 S HA 0.073 4.543 4.470 0.000 0.000 0.239 25 S C 1.903 176.451 174.600 -0.088 0.000 0.989 25 S CA 0.769 58.924 58.200 -0.075 0.000 0.951 25 S CB -0.286 62.893 63.200 -0.036 0.000 0.759 25 S HN 0.794 nan 8.310 nan 0.000 0.523 26 A N 0.662 123.373 122.820 -0.181 0.000 2.167 26 A HA 0.510 4.830 4.320 0.000 0.000 0.214 26 A C 1.154 178.679 177.584 -0.098 0.000 1.151 26 A CA 0.944 52.883 52.037 -0.164 0.000 0.735 26 A CB -0.163 18.671 19.000 -0.276 0.000 0.802 26 A HN 0.545 nan 8.150 nan 0.000 0.467 27 G N -1.578 107.194 108.800 -0.047 0.000 2.578 27 G HA2 0.466 4.427 3.960 0.000 0.000 0.302 27 G HA3 0.466 4.427 3.960 0.000 0.000 0.302 27 G C -0.712 174.301 174.900 0.189 0.000 1.243 27 G CA 0.301 45.443 45.100 0.070 0.000 0.843 27 G HN 0.835 nan 8.290 nan 0.000 0.486 28 S N -1.292 114.542 115.700 0.223 0.000 2.568 28 S HA 0.952 5.422 4.470 0.000 0.000 0.302 28 S C 0.320 175.004 174.600 0.140 0.000 1.082 28 S CA 0.581 58.887 58.200 0.177 0.000 1.009 28 S CB 1.788 65.042 63.200 0.090 0.000 1.069 28 S HN 2.671 nan 8.310 nan 0.000 0.500 29 G N 0.787 109.535 108.800 -0.087 0.000 2.291 29 G HA2 0.383 4.343 3.960 0.000 0.000 0.249 29 G HA3 0.383 4.343 3.960 0.000 0.000 0.249 29 G C -1.271 173.208 174.900 -0.701 0.000 1.340 29 G CA -0.222 44.576 45.100 -0.503 0.000 1.017 29 G HN 1.895 nan 8.290 nan 0.000 0.470 30 F N -1.869 117.292 119.950 -1.314 0.000 2.773 30 F HA 0.837 5.365 4.527 0.001 0.000 0.314 30 F C -0.177 175.238 175.800 -0.641 0.000 1.160 30 F CA -0.557 56.961 58.000 -0.803 0.000 0.920 30 F CB 1.368 40.153 39.000 -0.359 0.000 1.323 30 F HN 1.558 nan 8.300 nan 0.000 0.457 31 G N 0.353 109.223 108.800 0.116 0.000 2.741 31 G HA2 0.586 4.546 3.960 0.000 0.000 0.293 31 G HA3 0.586 4.546 3.960 0.000 0.000 0.293 31 G C -2.123 172.971 174.900 0.324 0.000 1.457 31 G CA -0.853 44.415 45.100 0.280 0.000 1.098 31 G HN 0.959 nan 8.290 nan 0.000 0.536 32 c N 1.186 119.995 118.600 0.347 0.000 2.712 32 c HA 0.877 5.448 4.570 0.000 0.000 0.308 32 c C 0.200 174.437 174.090 0.246 0.000 1.201 32 c CA -0.815 55.671 56.329 0.261 0.000 1.554 32 c CB 1.018 43.663 42.510 0.225 0.000 2.117 32 c HN 0.938 nan 8.230 nan 0.000 0.480 33 V N -0.285 119.756 119.914 0.213 0.000 2.823 33 V HA 0.888 5.008 4.120 0.000 0.000 0.312 33 V C -0.496 175.623 176.094 0.042 0.000 1.072 33 V CA -0.202 62.217 62.300 0.198 0.000 0.937 33 V CB 1.696 33.659 31.823 0.234 0.000 1.013 33 V HN 0.861 nan 8.190 nan 0.000 0.430 34 T N 3.344 117.794 114.554 -0.173 0.000 2.847 34 T HA 0.712 5.062 4.350 0.000 0.000 0.291 34 T C 0.008 174.487 174.700 -0.368 0.000 0.998 34 T CA 0.092 61.939 62.100 -0.422 0.000 0.967 34 T CB 1.382 69.837 68.868 -0.689 0.000 0.954 34 T HN 1.312 nan 8.240 nan 0.000 0.441 35 A N 3.799 126.322 122.820 -0.494 0.000 2.506 35 A HA 0.494 4.815 4.320 0.000 0.000 0.320 35 A C 1.387 178.861 177.584 -0.185 0.000 1.424 35 A CA -0.481 51.392 52.037 -0.273 0.000 1.044 35 A CB -0.305 18.465 19.000 -0.383 0.000 1.140 35 A HN 0.758 nan 8.150 nan 0.000 0.538 36 V N 1.784 121.667 119.914 -0.051 0.000 2.343 36 V HA -0.044 4.076 4.120 0.000 0.000 0.247 36 V C 1.303 177.398 176.094 0.002 0.000 1.051 36 V CA 2.225 64.520 62.300 -0.009 0.000 1.036 36 V CB -0.293 31.569 31.823 0.066 0.000 0.654 36 V HN 0.818 nan 8.190 nan 0.000 0.451 37 S N -1.718 114.001 115.700 0.031 0.000 2.543 37 S HA 0.564 5.034 4.470 0.000 0.000 0.273 37 S C -0.840 173.777 174.600 0.029 0.000 1.152 37 S CA -0.633 57.581 58.200 0.023 0.000 0.910 37 S CB 1.548 64.760 63.200 0.021 0.000 1.105 37 S HN 0.168 nan 8.310 nan 0.000 0.465 38 L N 3.000 124.236 121.223 0.021 0.000 3.202 38 L HA 0.401 4.742 4.340 0.000 0.000 0.278 38 L C -0.257 176.613 176.870 0.000 0.000 1.268 38 L CA -0.099 54.757 54.840 0.026 0.000 1.034 38 L CB 0.944 43.058 42.059 0.091 0.000 1.407 38 L HN 0.453 nan 8.230 nan 0.000 0.581 39 S N 0.093 115.774 115.700 -0.031 0.000 2.498 39 S HA 0.580 5.050 4.470 0.000 0.000 0.317 39 S C 0.867 175.419 174.600 -0.079 0.000 1.090 39 S CA -0.011 58.174 58.200 -0.024 0.000 1.089 39 S CB 1.703 64.906 63.200 0.004 0.000 0.997 39 S HN 0.510 nan 8.310 nan 0.000 0.470 40 G N 1.941 110.687 108.800 -0.090 0.000 2.147 40 G HA2 0.167 4.127 3.960 0.000 0.000 0.244 40 G HA3 0.167 4.127 3.960 0.000 0.000 0.244 40 G C 0.562 175.308 174.900 -0.257 0.000 1.005 40 G CA 0.085 45.121 45.100 -0.107 0.000 0.713 40 G HN 1.623 nan 8.290 nan 0.000 0.515 41 G N -1.907 106.515 108.800 -0.630 0.000 2.334 41 G HA2 0.604 4.564 3.960 0.000 0.000 0.315 41 G HA3 0.604 4.564 3.960 0.000 0.000 0.315 41 G C -0.408 174.042 174.900 -0.749 0.000 1.284 41 G CA 0.736 45.230 45.100 -1.010 0.000 0.985 41 G HN 2.207 nan 8.290 nan 0.000 0.504 42 A N -0.562 122.109 122.820 -0.248 0.000 2.319 42 A HA 0.875 5.196 4.320 0.000 0.000 0.310 42 A C 0.006 177.818 177.584 0.380 0.000 1.152 42 A CA 0.504 52.646 52.037 0.176 0.000 0.783 42 A CB 1.621 20.913 19.000 0.485 0.000 1.184 42 A HN 2.057 nan 8.150 nan 0.000 0.474 43 S N 4.497 120.380 115.700 0.305 0.000 2.596 43 S HA 0.837 5.307 4.470 0.000 0.000 0.318 43 S C -0.871 173.938 174.600 0.349 0.000 1.097 43 S CA -0.423 57.938 58.200 0.269 0.000 1.080 43 S CB 0.271 63.551 63.200 0.132 0.000 0.991 43 S HN 1.147 nan 8.310 nan 0.000 0.471 44 W N 4.694 126.027 121.300 0.054 0.000 2.895 44 W HA 0.522 5.182 4.660 0.000 0.000 0.377 44 W C -1.758 174.791 176.519 0.050 0.000 1.191 44 W CA -0.802 56.527 57.345 -0.027 0.000 1.179 44 W CB 0.217 29.636 29.460 -0.068 0.000 1.469 44 W HN 0.777 nan 8.180 nan 0.000 0.577 45 H N 0.086 119.157 119.070 0.002 0.000 2.996 45 H HA 0.768 5.324 4.556 0.000 0.000 0.368 45 H C -1.693 173.646 175.328 0.018 0.000 1.185 45 H CA -0.858 55.049 56.048 -0.235 0.000 1.160 45 H CB 1.471 31.133 29.762 -0.166 0.000 1.820 45 H HN 0.725 nan 8.280 nan 0.000 0.547 46 A N 2.471 125.316 122.820 0.041 0.000 2.318 46 A HA 0.512 4.833 4.320 0.000 0.000 0.324 46 A C -1.180 176.530 177.584 0.210 0.000 1.170 46 A CA -0.716 51.459 52.037 0.231 0.000 0.810 46 A CB 0.693 19.859 19.000 0.277 0.000 1.198 46 A HN 0.749 nan 8.150 nan 0.000 0.484 47 D N 2.554 123.115 120.400 0.270 0.000 2.629 47 D HA 0.682 5.322 4.640 0.000 0.000 0.250 47 D C -0.482 175.945 176.300 0.213 0.000 1.126 47 D CA 0.049 54.138 54.000 0.147 0.000 0.852 47 D CB 1.223 42.143 40.800 0.200 0.000 1.335 47 D HN 0.683 nan 8.370 nan 0.000 0.518 48 W N 1.052 122.281 121.300 -0.118 0.000 2.988 48 W HA 0.670 5.330 4.660 0.000 0.000 0.355 48 W C -1.795 174.235 176.519 -0.815 0.000 1.233 48 W CA -0.902 56.078 57.345 -0.608 0.000 1.176 48 W CB 1.310 30.634 29.460 -0.227 0.000 1.477 48 W HN 0.186 nan 8.180 nan 0.000 0.582 49 Q N 1.193 120.412 119.800 -0.968 0.000 2.313 49 Q HA 0.328 4.668 4.340 0.000 0.000 0.260 49 Q C -2.577 173.012 176.000 -0.685 0.000 0.972 49 Q CA -0.048 55.401 55.803 -0.589 0.000 0.886 49 Q CB 2.114 30.487 28.738 -0.608 0.000 1.373 49 Q HN 0.670 nan 8.270 nan 0.000 0.416 50 W N 1.582 122.938 121.300 0.093 0.000 3.129 50 W HA 0.654 5.314 4.660 0.000 0.000 0.333 50 W C -0.324 176.208 176.519 0.022 0.000 1.141 50 W CA -0.478 56.866 57.345 -0.001 0.000 1.224 50 W CB 2.498 31.905 29.460 -0.088 0.000 1.393 50 W HN 0.389 nan 8.180 nan 0.000 0.499 51 S N 1.322 117.173 115.700 0.252 0.000 2.548 51 S HA 0.872 5.343 4.470 0.000 0.000 0.286 51 S C -0.068 174.611 174.600 0.133 0.000 1.098 51 S CA -0.090 58.203 58.200 0.154 0.000 0.930 51 S CB 1.765 65.023 63.200 0.097 0.000 1.070 51 S HN 1.110 nan 8.310 nan 0.000 0.480 52 G N 0.421 109.275 108.800 0.089 0.000 2.730 52 G HA2 0.376 4.336 3.960 0.000 0.000 0.686 52 G HA3 0.376 4.336 3.960 0.000 0.000 0.686 52 G C 0.485 175.405 174.900 0.032 0.000 1.343 52 G CA -0.100 45.035 45.100 0.058 0.000 0.826 52 G HN 2.038 nan 8.290 nan 0.000 0.582 53 G N -0.278 108.529 108.800 0.011 0.000 2.359 53 G HA2 0.041 4.001 3.960 0.000 0.000 0.298 53 G HA3 0.041 4.001 3.960 0.000 0.000 0.298 53 G C 0.998 175.908 174.900 0.018 0.000 1.030 53 G CA 1.321 46.412 45.100 -0.016 0.000 1.149 53 G HN 1.937 nan 8.290 nan 0.000 0.512 54 Q N 0.229 120.058 119.800 0.048 0.000 2.156 54 Q HA -0.172 4.169 4.340 0.000 0.000 0.211 54 Q C 1.939 178.028 176.000 0.148 0.000 0.995 54 Q CA 2.450 58.300 55.803 0.079 0.000 0.877 54 Q CB -0.106 28.663 28.738 0.051 0.000 0.920 54 Q HN 0.665 nan 8.270 nan 0.000 0.416 55 N N 0.212 118.996 118.700 0.140 0.000 2.273 55 N HA 0.105 4.845 4.740 0.000 0.000 0.231 55 N C -0.967 174.680 175.510 0.229 0.000 1.134 55 N CA 0.011 53.205 53.050 0.240 0.000 0.856 55 N CB 0.258 38.825 38.487 0.134 0.000 1.068 55 N HN 0.208 nan 8.380 nan 0.000 0.510 56 N N -0.131 118.597 118.700 0.047 0.000 2.424 56 N HA 0.228 4.968 4.740 0.000 0.000 0.271 56 N C -0.497 174.615 175.510 -0.662 0.000 0.985 56 N CA -0.357 52.556 53.050 -0.228 0.000 0.921 56 N CB 2.197 40.548 38.487 -0.227 0.000 1.149 56 N HN -0.205 nan 8.380 nan 0.000 0.492 57 V N 3.398 122.764 119.914 -0.914 0.000 2.585 57 V HA -0.002 4.119 4.120 0.000 0.000 0.296 57 V C 1.226 176.555 176.094 -1.274 0.000 1.035 57 V CA 0.294 61.830 62.300 -1.274 0.000 1.084 57 V CB 0.889 32.220 31.823 -0.819 0.000 0.953 57 V HN 0.678 nan 8.190 nan 0.000 0.483 58 K N 2.655 122.255 120.400 -1.334 0.000 2.356 58 K HA 0.198 4.519 4.320 0.000 0.000 0.195 58 K C 0.571 176.291 176.600 -1.465 0.000 1.037 58 K CA 0.619 55.989 56.287 -1.529 0.000 1.014 58 K CB 0.441 31.630 32.500 -2.185 0.000 0.815 58 K HN 0.884 nan 8.250 nan 0.000 0.507 59 S N -1.146 113.811 115.700 -1.237 0.000 2.663 59 S HA 0.320 4.790 4.470 0.000 0.000 0.264 59 S C -1.784 172.658 174.600 -0.263 0.000 1.112 59 S CA -0.941 56.774 58.200 -0.809 0.000 0.823 59 S CB 0.728 63.641 63.200 -0.478 0.000 1.111 59 S HN 0.082 nan 8.310 nan 0.000 0.476 60 Y N 1.497 121.760 120.300 -0.061 0.000 2.529 60 Y HA 0.413 4.963 4.550 0.000 0.000 0.319 60 Y C -0.520 175.382 175.900 0.003 0.000 1.063 60 Y CA -0.416 57.692 58.100 0.013 0.000 1.178 60 Y CB 0.401 38.968 38.460 0.179 0.000 1.123 60 Y HN 0.784 nan 8.280 nan 0.000 0.625 61 Q N 4.052 123.742 119.800 -0.182 0.000 2.300 61 Q HA 0.198 4.538 4.340 0.000 0.000 0.280 61 Q C -0.155 175.577 176.000 -0.447 0.000 1.033 61 Q CA 0.718 56.417 55.803 -0.174 0.000 0.903 61 Q CB 0.513 29.299 28.738 0.078 0.000 1.195 61 Q HN 0.740 nan 8.270 nan 0.000 0.386 62 N N -0.527 117.773 118.700 -0.668 0.000 2.927 62 N HA 0.313 5.054 4.740 0.000 0.000 0.248 62 N C -1.593 173.311 175.510 -1.010 0.000 1.443 62 N CA -0.751 51.777 53.050 -0.870 0.000 0.870 62 N CB 1.417 39.312 38.487 -0.988 0.000 1.444 62 N HN 0.463 nan 8.380 nan 0.000 0.519 63 S N -0.961 114.208 115.700 -0.884 0.000 2.503 63 S HA 0.663 5.133 4.470 0.000 0.000 0.301 63 S C -0.501 173.823 174.600 -0.459 0.000 1.087 63 S CA -0.550 57.243 58.200 -0.678 0.000 1.042 63 S CB 1.951 64.844 63.200 -0.511 0.000 1.043 63 S HN 0.835 nan 8.310 nan 0.000 0.489 64 Q N 1.190 120.951 119.800 -0.065 0.000 2.565 64 Q HA 0.709 5.050 4.340 0.000 0.000 0.294 64 Q C -1.176 174.934 176.000 0.183 0.000 1.005 64 Q CA -1.293 54.597 55.803 0.145 0.000 0.771 64 Q CB 1.338 30.144 28.738 0.113 0.000 1.486 64 Q HN 0.882 nan 8.270 nan 0.000 0.422 65 I N -1.583 119.052 120.570 0.109 0.000 2.648 65 I HA 0.866 5.036 4.170 0.000 0.000 0.304 65 I C -0.233 175.875 176.117 -0.015 0.000 1.009 65 I CA -1.251 59.947 61.300 -0.170 0.000 1.114 65 I CB 1.827 39.602 38.000 -0.375 0.000 1.293 65 I HN 0.792 nan 8.210 nan 0.000 0.449 66 A N 5.878 128.674 122.820 -0.040 0.000 2.425 66 A HA 0.583 4.904 4.320 0.000 0.000 0.249 66 A C -0.098 177.512 177.584 0.045 0.000 1.084 66 A CA -0.218 51.835 52.037 0.025 0.000 0.781 66 A CB 0.034 19.047 19.000 0.022 0.000 1.019 66 A HN 0.739 nan 8.150 nan 0.000 0.490 67 I N 3.732 124.347 120.570 0.076 0.000 2.750 67 I HA 0.189 4.360 4.170 0.000 0.000 0.279 67 I C -1.842 174.316 176.117 0.069 0.000 1.206 67 I CA -1.221 60.133 61.300 0.089 0.000 1.101 67 I CB 1.519 39.598 38.000 0.131 0.000 1.431 67 I HN 0.499 nan 8.210 nan 0.000 0.551 68 P HA -0.097 nan 4.420 nan 0.000 0.217 68 P C 0.022 177.346 177.300 0.041 0.000 1.150 68 P CA 1.191 64.315 63.100 0.041 0.000 0.832 68 P CB 0.178 31.899 31.700 0.035 0.000 0.787 69 Q N 0.456 120.287 119.800 0.052 0.000 2.340 69 Q HA 0.281 4.621 4.340 0.000 0.000 0.259 69 Q C -0.385 175.662 176.000 0.079 0.000 0.964 69 Q CA -0.468 55.368 55.803 0.056 0.000 0.900 69 Q CB 1.402 30.173 28.738 0.056 0.000 1.228 69 Q HN -0.068 nan 8.270 nan 0.000 0.449 70 K N 2.775 123.220 120.400 0.075 0.000 2.285 70 K HA 0.342 4.662 4.320 0.000 0.000 0.286 70 K C -0.341 176.411 176.600 0.253 0.000 1.072 70 K CA 0.008 56.370 56.287 0.124 0.000 0.913 70 K CB 0.773 33.281 32.500 0.014 0.000 1.067 70 K HN 0.362 nan 8.250 nan 0.000 0.479 71 R N 0.803 121.474 120.500 0.284 0.000 2.795 71 R HA 0.391 4.731 4.340 0.000 0.000 0.275 71 R C -0.478 175.818 176.300 -0.007 0.000 0.981 71 R CA -1.002 55.223 56.100 0.209 0.000 0.917 71 R CB 1.578 31.925 30.300 0.078 0.000 1.202 71 R HN 0.699 nan 8.270 nan 0.000 0.469 72 T N -1.576 112.773 114.554 -0.343 0.000 2.900 72 T HA 0.051 4.401 4.350 0.000 0.000 0.307 72 T C 1.499 176.014 174.700 -0.308 0.000 1.065 72 T CA -0.773 60.992 62.100 -0.558 0.000 1.105 72 T CB 0.859 69.378 68.868 -0.582 0.000 0.979 72 T HN 0.241 nan 8.240 nan 0.000 0.544 73 V N 2.078 121.784 119.914 -0.346 0.000 2.332 73 V HA -0.182 3.938 4.120 0.000 0.000 0.248 73 V C 2.735 178.710 176.094 -0.199 0.000 1.055 73 V CA 2.035 64.135 62.300 -0.333 0.000 1.038 73 V CB -1.077 30.455 31.823 -0.486 0.000 0.651 73 V HN 0.819 nan 8.190 nan 0.000 0.450 74 N N 0.562 119.148 118.700 -0.189 0.000 2.244 74 N HA -0.125 4.615 4.740 0.000 0.000 0.183 74 N C 2.095 177.547 175.510 -0.097 0.000 1.016 74 N CA 1.677 54.653 53.050 -0.124 0.000 0.866 74 N CB -0.324 38.086 38.487 -0.129 0.000 0.980 74 N HN 0.663 nan 8.380 nan 0.000 0.430 75 S N -0.250 115.381 115.700 -0.114 0.000 2.428 75 S HA 0.024 4.494 4.470 0.000 0.000 0.230 75 S C 0.854 175.427 174.600 -0.045 0.000 1.014 75 S CA 0.093 58.249 58.200 -0.072 0.000 0.957 75 S CB -0.130 63.027 63.200 -0.072 0.000 0.784 75 S HN 0.037 nan 8.310 nan 0.000 0.499 76 I N 3.954 124.493 120.570 -0.052 0.000 2.598 76 I HA 0.075 4.246 4.170 0.000 0.000 0.284 76 I C 1.771 177.886 176.117 -0.005 0.000 1.140 76 I CA 0.120 61.409 61.300 -0.018 0.000 1.420 76 I CB 0.538 38.527 38.000 -0.019 0.000 1.387 76 I HN 0.470 nan 8.210 nan 0.000 0.553 77 S N 4.246 119.951 115.700 0.010 0.000 2.406 77 S HA 0.035 4.505 4.470 0.000 0.000 0.224 77 S C 0.656 175.271 174.600 0.025 0.000 1.030 77 S CA 0.398 58.605 58.200 0.012 0.000 0.958 77 S CB 0.115 63.322 63.200 0.012 0.000 0.811 77 S HN 0.779 nan 8.310 nan 0.000 0.489 78 S N -0.402 115.323 115.700 0.041 0.000 2.567 78 S HA 0.669 5.139 4.470 0.000 0.000 0.270 78 S C -1.038 173.618 174.600 0.093 0.000 1.152 78 S CA -1.002 57.232 58.200 0.057 0.000 0.835 78 S CB 1.154 64.379 63.200 0.042 0.000 1.115 78 S HN 0.229 nan 8.310 nan 0.000 0.459 79 M N 1.956 121.630 119.600 0.123 0.000 3.287 79 M HA 0.317 4.797 4.480 0.000 0.000 0.336 79 M C -2.789 173.647 176.300 0.227 0.000 1.573 79 M CA -1.420 54.012 55.300 0.219 0.000 0.609 79 M CB 1.679 34.396 32.600 0.195 0.000 1.421 79 M HN 0.487 nan 8.290 nan 0.000 0.476 80 P HA 0.124 nan 4.420 nan 0.000 0.269 80 P C -0.251 177.075 177.300 0.042 0.000 1.215 80 P CA 0.489 63.628 63.100 0.065 0.000 0.780 80 P CB 1.371 33.082 31.700 0.018 0.000 0.898 81 T N 0.053 114.612 114.554 0.009 0.000 2.957 81 T HA 0.536 4.887 4.350 0.000 0.000 0.336 81 T C -1.376 173.315 174.700 -0.015 0.000 1.462 81 T CA -0.402 61.672 62.100 -0.043 0.000 1.073 81 T CB 1.033 69.990 68.868 0.147 0.000 1.319 81 T HN 0.608 nan 8.240 nan 0.000 0.485 82 T N 0.670 115.179 114.554 -0.074 0.000 2.900 82 T HA 0.887 5.237 4.350 0.000 0.000 0.295 82 T C -0.736 174.024 174.700 0.101 0.000 1.044 82 T CA -0.742 61.372 62.100 0.023 0.000 0.995 82 T CB 1.744 70.599 68.868 -0.021 0.000 1.072 82 T HN 1.178 nan 8.240 nan 0.000 0.473 83 A N 1.378 124.355 122.820 0.262 0.000 2.429 83 A HA 0.761 5.081 4.320 0.000 0.000 0.289 83 A C -0.425 177.370 177.584 0.352 0.000 1.043 83 A CA -0.780 51.445 52.037 0.313 0.000 0.722 83 A CB 1.714 20.822 19.000 0.180 0.000 1.243 83 A HN 0.971 nan 8.150 nan 0.000 0.415 84 S N 4.263 120.149 115.700 0.310 0.000 2.640 84 S HA 0.807 5.277 4.470 0.000 0.000 0.320 84 S C -0.797 173.964 174.600 0.270 0.000 1.097 84 S CA -0.437 57.879 58.200 0.193 0.000 1.092 84 S CB 0.235 63.501 63.200 0.109 0.000 0.988 84 S HN 1.109 nan 8.310 nan 0.000 0.470 85 W N 2.477 123.850 121.300 0.121 0.000 3.038 85 W HA 0.790 5.450 4.660 0.000 0.000 0.347 85 W C -1.360 175.185 176.519 0.044 0.000 1.219 85 W CA -1.046 56.334 57.345 0.058 0.000 1.142 85 W CB 0.649 30.169 29.460 0.100 0.000 1.484 85 W HN 0.707 nan 8.180 nan 0.000 0.586 86 S N -0.177 115.722 115.700 0.332 0.000 2.537 86 S HA 0.596 5.066 4.470 0.000 0.000 0.271 86 S C -2.221 172.547 174.600 0.279 0.000 1.148 86 S CA -0.721 57.595 58.200 0.193 0.000 0.868 86 S CB 2.506 65.723 63.200 0.028 0.000 1.115 86 S HN 0.557 nan 8.310 nan 0.000 0.461 87 Y N 0.811 121.267 120.300 0.259 0.000 2.364 87 Y HA 0.681 5.232 4.550 0.000 0.000 0.340 87 Y C 0.014 175.902 175.900 -0.019 0.000 0.975 87 Y CA -0.246 57.892 58.100 0.063 0.000 1.089 87 Y CB 2.278 40.664 38.460 -0.124 0.000 1.192 87 Y HN 0.918 nan 8.280 nan 0.000 0.454 88 S N 1.787 117.609 115.700 0.203 0.000 2.634 88 S HA 0.930 5.400 4.470 0.000 0.000 0.296 88 S C -0.327 174.272 174.600 -0.003 0.000 1.104 88 S CA -0.127 58.112 58.200 0.066 0.000 0.920 88 S CB 1.985 65.181 63.200 -0.008 0.000 1.111 88 S HN 1.126 nan 8.310 nan 0.000 0.493 89 G N 0.995 109.761 108.800 -0.056 0.000 2.302 89 G HA2 0.350 4.310 3.960 0.000 0.000 0.276 89 G HA3 0.350 4.310 3.960 0.000 0.000 0.276 89 G C -1.287 173.559 174.900 -0.091 0.000 1.316 89 G CA -0.145 44.874 45.100 -0.135 0.000 0.988 89 G HN 1.456 nan 8.290 nan 0.000 0.479 90 S N -0.675 114.958 115.700 -0.112 0.000 2.540 90 S HA 0.623 5.093 4.470 0.000 0.000 0.275 90 S C -0.055 174.527 174.600 -0.030 0.000 1.123 90 S CA 0.117 58.287 58.200 -0.050 0.000 0.907 90 S CB 1.931 65.108 63.200 -0.039 0.000 1.081 90 S HN 1.749 nan 8.310 nan 0.000 0.476 91 N N 0.733 119.441 118.700 0.012 0.000 2.714 91 N HA -0.137 4.603 4.740 0.000 0.000 0.253 91 N C -0.773 174.778 175.510 0.069 0.000 1.024 91 N CA 0.750 53.825 53.050 0.041 0.000 0.726 91 N CB -1.298 37.213 38.487 0.040 0.000 0.908 91 N HN 0.812 nan 8.380 nan 0.000 0.542 92 I N 0.933 121.538 120.570 0.059 0.000 2.421 92 I HA 0.026 4.197 4.170 0.000 0.000 0.291 92 I C 0.927 177.122 176.117 0.130 0.000 1.089 92 I CA 0.326 61.664 61.300 0.064 0.000 1.354 92 I CB 0.327 38.219 38.000 -0.179 0.000 1.413 92 I HN -0.137 nan 8.210 nan 0.000 0.513 93 R N 6.171 126.774 120.500 0.171 0.000 2.335 93 R HA 0.762 5.102 4.340 0.000 0.000 0.302 93 R C -0.742 175.620 176.300 0.105 0.000 1.147 93 R CA -0.339 55.808 56.100 0.077 0.000 1.111 93 R CB 1.471 31.785 30.300 0.024 0.000 1.122 93 R HN 0.784 nan 8.270 nan 0.000 0.557 94 A N 2.208 125.068 122.820 0.067 0.000 2.540 94 A HA 0.444 4.765 4.320 0.000 0.000 0.291 94 A C -1.613 175.980 177.584 0.016 0.000 1.083 94 A CA -1.037 51.040 52.037 0.066 0.000 0.650 94 A CB 1.320 20.304 19.000 -0.027 0.000 1.292 94 A HN 0.648 nan 8.150 nan 0.000 0.435 95 N N -1.254 117.389 118.700 -0.096 0.000 2.890 95 N HA 0.752 5.492 4.740 0.000 0.000 0.317 95 N C -1.399 173.976 175.510 -0.226 0.000 1.355 95 N CA -0.746 52.182 53.050 -0.203 0.000 0.803 95 N CB 1.559 39.560 38.487 -0.809 0.000 1.465 95 N HN 0.701 nan 8.380 nan 0.000 0.591 96 V N -1.091 118.636 119.914 -0.311 0.000 2.524 96 V HA 0.880 5.000 4.120 0.000 0.000 0.297 96 V C -0.915 174.943 176.094 -0.393 0.000 1.035 96 V CA -0.437 61.537 62.300 -0.543 0.000 0.867 96 V CB 0.470 31.708 31.823 -0.975 0.000 1.004 96 V HN 1.170 nan 8.190 nan 0.000 0.426 97 A N 3.887 126.430 122.820 -0.462 0.000 2.604 97 A HA 0.840 5.160 4.320 0.000 0.000 0.295 97 A C -1.776 175.806 177.584 -0.003 0.000 1.067 97 A CA -0.561 51.397 52.037 -0.132 0.000 0.683 97 A CB 1.147 19.978 19.000 -0.282 0.000 1.281 97 A HN 0.582 nan 8.150 nan 0.000 0.407 98 Y N 0.477 120.933 120.300 0.260 0.000 2.300 98 Y HA 0.517 5.068 4.550 0.000 0.000 0.328 98 Y C 0.348 176.325 175.900 0.128 0.000 1.270 98 Y CA 0.813 59.116 58.100 0.339 0.000 1.352 98 Y CB 1.100 39.743 38.460 0.306 0.000 1.286 98 Y HN 0.727 nan 8.280 nan 0.000 0.536 99 D N 1.159 121.729 120.400 0.282 0.000 2.966 99 D HA 0.558 5.198 4.640 0.000 0.000 0.222 99 D C -2.012 174.280 176.300 -0.015 0.000 1.292 99 D CA -0.340 53.646 54.000 -0.023 0.000 0.907 99 D CB 1.033 41.688 40.800 -0.242 0.000 1.621 99 D HN 0.297 nan 8.370 nan 0.000 0.557 100 L N 2.793 123.900 121.223 -0.193 0.000 2.445 100 L HA 0.624 4.964 4.340 0.000 0.000 0.262 100 L C -1.010 175.731 176.870 -0.215 0.000 0.974 100 L CA -0.576 54.212 54.840 -0.087 0.000 0.822 100 L CB 1.721 43.792 42.059 0.020 0.000 1.339 100 L HN 0.307 nan 8.230 nan 0.000 0.409 101 F N -0.099 119.944 119.950 0.156 0.000 2.522 101 F HA 0.831 5.358 4.527 0.000 0.000 0.324 101 F C 0.459 176.343 175.800 0.140 0.000 1.077 101 F CA -0.506 57.570 58.000 0.127 0.000 0.944 101 F CB 2.534 41.564 39.000 0.049 0.000 1.175 101 F HN 0.517 nan 8.300 nan 0.000 0.468 102 T N -0.094 114.679 114.554 0.364 0.000 2.906 102 T HA 0.946 5.296 4.350 0.000 0.000 0.295 102 T C -1.046 173.764 174.700 0.183 0.000 1.075 102 T CA -0.843 61.410 62.100 0.256 0.000 1.005 102 T CB 1.989 71.024 68.868 0.278 0.000 1.136 102 T HN 1.068 nan 8.240 nan 0.000 0.498 103 A N 0.155 123.051 122.820 0.127 0.000 2.608 103 A HA 0.857 5.178 4.320 0.000 0.000 0.292 103 A C 0.857 178.548 177.584 0.177 0.000 1.066 103 A CA -0.384 51.691 52.037 0.063 0.000 0.676 103 A CB 0.518 19.367 19.000 -0.252 0.000 1.277 103 A HN 1.627 nan 8.150 nan 0.000 0.413 104 A N 0.607 123.526 122.820 0.164 0.000 2.015 104 A HA 0.040 4.361 4.320 0.000 0.000 0.219 104 A C 0.964 178.684 177.584 0.228 0.000 1.163 104 A CA 1.683 53.841 52.037 0.203 0.000 0.646 104 A CB -0.429 18.647 19.000 0.127 0.000 0.806 104 A HN 0.882 nan 8.150 nan 0.000 0.448 105 N N 0.507 119.290 118.700 0.139 0.000 2.406 105 N HA 0.182 4.922 4.740 0.000 0.000 0.251 105 N C -1.743 173.711 175.510 -0.093 0.000 1.069 105 N CA -2.377 50.691 53.050 0.030 0.000 0.947 105 N CB 1.274 39.803 38.487 0.071 0.000 1.111 105 N HN 0.058 nan 8.380 nan 0.000 0.497 106 P HA -0.086 nan 4.420 nan 0.000 0.223 106 P C -0.101 177.044 177.300 -0.258 0.000 1.144 106 P CA 0.991 63.688 63.100 -0.670 0.000 0.783 106 P CB 0.462 31.436 31.700 -1.209 0.000 0.771 107 N N -1.134 117.467 118.700 -0.165 0.000 2.251 107 N HA -0.010 4.730 4.740 0.000 0.000 0.217 107 N C 0.681 176.152 175.510 -0.065 0.000 1.124 107 N CA -0.062 52.928 53.050 -0.101 0.000 0.843 107 N CB -0.557 37.869 38.487 -0.102 0.000 1.024 107 N HN 0.327 nan 8.380 nan 0.000 0.501 108 H N 1.670 120.664 119.070 -0.127 0.000 2.852 108 H HA 0.019 4.575 4.556 0.000 0.000 0.362 108 H C 0.408 175.616 175.328 -0.200 0.000 1.122 108 H CA -0.030 55.935 56.048 -0.138 0.000 1.419 108 H CB 1.267 30.970 29.762 -0.098 0.000 1.401 108 H HN -0.116 nan 8.280 nan 0.000 0.609 109 V N 2.828 122.553 119.914 -0.316 0.000 2.788 109 V HA -0.010 4.110 4.120 0.000 0.000 0.307 109 V C 1.403 177.295 176.094 -0.337 0.000 1.069 109 V CA 0.383 62.407 62.300 -0.459 0.000 1.173 109 V CB 0.287 31.532 31.823 -0.964 0.000 0.925 109 V HN 0.918 nan 8.190 nan 0.000 0.492 110 T N 0.504 114.851 114.554 -0.345 0.000 3.148 110 T HA 0.037 4.387 4.350 0.000 0.000 0.253 110 T C 0.838 175.472 174.700 -0.110 0.000 1.134 110 T CA 1.134 63.164 62.100 -0.116 0.000 1.051 110 T CB -0.742 68.154 68.868 0.047 0.000 0.959 110 T HN 1.038 nan 8.240 nan 0.000 0.525 111 Y N 1.548 121.771 120.300 -0.129 0.000 2.571 111 Y HA 0.644 5.194 4.550 0.000 0.000 0.275 111 Y C 0.489 175.897 175.900 -0.820 0.000 1.179 111 Y CA -1.049 56.885 58.100 -0.277 0.000 1.242 111 Y CB -0.497 37.864 38.460 -0.166 0.000 1.126 111 Y HN 0.397 nan 8.280 nan 0.000 0.524 112 S N -1.582 113.472 115.700 -1.077 0.000 2.655 112 S HA 0.906 5.376 4.470 0.000 0.000 0.266 112 S C -0.432 173.737 174.600 -0.719 0.000 1.149 112 S CA -0.329 57.168 58.200 -1.171 0.000 0.818 112 S CB 1.460 64.412 63.200 -0.415 0.000 1.130 112 S HN 0.937 nan 8.310 nan 0.000 0.476 113 G N -0.232 108.318 108.800 -0.416 0.000 2.428 113 G HA2 0.461 4.422 3.960 0.000 0.000 0.304 113 G HA3 0.461 4.422 3.960 0.000 0.000 0.304 113 G C -1.009 173.792 174.900 -0.166 0.000 1.303 113 G CA -0.215 44.609 45.100 -0.461 0.000 0.825 113 G HN 0.528 nan 8.290 nan 0.000 0.484 114 D N -0.976 119.369 120.400 -0.091 0.000 2.183 114 D HA 0.114 4.755 4.640 0.000 0.000 0.203 114 D C -0.134 176.066 176.300 -0.167 0.000 0.969 114 D CA 1.582 55.547 54.000 -0.058 0.000 0.842 114 D CB 0.155 41.009 40.800 0.091 0.000 0.957 114 D HN 0.251 nan 8.370 nan 0.000 0.484 115 Y N -0.501 119.909 120.300 0.183 0.000 2.576 115 Y HA 0.362 4.913 4.550 0.000 0.000 0.346 115 Y C -0.216 175.853 175.900 0.282 0.000 1.018 115 Y CA -1.118 57.135 58.100 0.255 0.000 1.050 115 Y CB 1.974 40.682 38.460 0.412 0.000 1.280 115 Y HN -0.349 nan 8.280 nan 0.000 0.474 116 E N 2.253 122.666 120.200 0.355 0.000 2.241 116 E HA 0.520 4.870 4.350 0.000 0.000 0.263 116 E C -2.196 174.456 176.600 0.087 0.000 0.882 116 E CA -0.917 55.547 56.400 0.108 0.000 0.769 116 E CB 1.641 31.353 29.700 0.020 0.000 1.185 116 E HN 0.563 nan 8.360 nan 0.000 0.415 117 L N 5.354 126.567 121.223 -0.017 0.000 2.313 117 L HA 0.551 4.891 4.340 0.000 0.000 0.283 117 L C -1.349 175.474 176.870 -0.079 0.000 1.013 117 L CA -0.225 54.594 54.840 -0.035 0.000 0.816 117 L CB 1.240 43.147 42.059 -0.254 0.000 1.236 117 L HN 0.694 nan 8.230 nan 0.000 0.419 118 M N 6.246 125.869 119.600 0.038 0.000 2.465 118 M HA 0.522 5.003 4.480 0.000 0.000 0.316 118 M C -1.122 175.278 176.300 0.167 0.000 1.121 118 M CA -0.457 54.922 55.300 0.131 0.000 0.934 118 M CB 2.350 35.135 32.600 0.310 0.000 1.692 118 M HN 0.465 nan 8.290 nan 0.000 0.444 119 I N 1.902 122.592 120.570 0.200 0.000 2.493 119 I HA 0.231 4.401 4.170 0.000 0.000 0.279 119 I C -1.507 174.897 176.117 0.478 0.000 1.045 119 I CA -0.435 60.908 61.300 0.072 0.000 1.106 119 I CB 1.148 38.861 38.000 -0.479 0.000 1.216 119 I HN 0.633 nan 8.210 nan 0.000 0.459 120 W N 6.956 128.396 121.300 0.233 0.000 2.507 120 W HA 0.305 4.966 4.660 0.001 0.000 0.334 120 W C 0.986 177.746 176.519 0.402 0.000 1.165 120 W CA -0.645 56.862 57.345 0.269 0.000 1.460 120 W CB 0.185 29.774 29.460 0.215 0.000 1.404 120 W HN 0.496 nan 8.180 nan 0.000 0.435 121 L N 2.712 124.272 121.223 0.562 0.000 2.291 121 L HA 0.137 4.478 4.340 0.000 0.000 0.214 121 L C 1.350 178.599 176.870 0.632 0.000 1.120 121 L CA 0.715 55.913 54.840 0.598 0.000 0.799 121 L CB -0.518 41.964 42.059 0.704 0.000 0.925 121 L HN 0.430 nan 8.230 nan 0.000 0.446 122 G N -0.173 108.920 108.800 0.488 0.000 2.612 122 G HA2 0.519 4.479 3.960 0.000 0.000 0.298 122 G HA3 0.519 4.479 3.960 0.000 0.000 0.298 122 G C -1.461 173.704 174.900 0.441 0.000 1.336 122 G CA -0.346 45.077 45.100 0.537 0.000 0.953 122 G HN -0.132 nan 8.290 nan 0.000 0.482 123 K N 1.026 121.676 120.400 0.418 0.000 2.656 123 K HA 0.414 4.735 4.320 0.000 0.000 0.253 123 K C -1.912 174.801 176.600 0.187 0.000 1.002 123 K CA -0.656 55.846 56.287 0.358 0.000 0.880 123 K CB 1.422 34.151 32.500 0.382 0.000 1.232 123 K HN 0.446 nan 8.250 nan 0.000 0.456 124 Y N 1.845 122.176 120.300 0.052 0.000 2.352 124 Y HA 0.558 5.108 4.550 0.001 0.000 0.339 124 Y C 0.887 176.767 175.900 -0.034 0.000 0.992 124 Y CA 0.634 58.733 58.100 -0.001 0.000 1.100 124 Y CB 2.130 40.539 38.460 -0.084 0.000 1.192 124 Y HN 0.915 nan 8.280 nan 0.000 0.458 125 G N 2.689 111.526 108.800 0.061 0.000 2.681 125 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 125 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 125 G C -0.304 174.576 174.900 -0.033 0.000 1.353 125 G CA -0.135 44.970 45.100 0.009 0.000 0.872 125 G HN 0.785 nan 8.290 nan 0.000 0.557 126 D N -0.121 120.239 120.400 -0.067 0.000 2.395 126 D HA 0.240 4.880 4.640 0.000 0.000 0.226 126 D C 1.496 177.713 176.300 -0.140 0.000 1.146 126 D CA 0.208 54.163 54.000 -0.074 0.000 0.830 126 D CB -0.627 40.141 40.800 -0.054 0.000 0.958 126 D HN 1.086 nan 8.370 nan 0.000 0.501 127 I N -2.109 118.319 120.570 -0.237 0.000 2.892 127 I HA 0.495 4.666 4.170 0.000 0.000 0.287 127 I C 0.473 176.489 176.117 -0.168 0.000 1.205 127 I CA -0.515 60.527 61.300 -0.431 0.000 1.409 127 I CB 0.857 38.355 38.000 -0.837 0.000 1.367 127 I HN -0.041 nan 8.210 nan 0.000 0.597 128 G N 4.345 113.067 108.800 -0.129 0.000 2.452 128 G HA2 0.682 4.642 3.960 0.000 0.000 0.324 128 G HA3 0.682 4.642 3.960 0.000 0.000 0.324 128 G C -2.726 172.157 174.900 -0.028 0.000 1.214 128 G CA -1.361 43.687 45.100 -0.087 0.000 0.947 128 G HN 0.546 nan 8.290 nan 0.000 0.478 129 P HA 0.275 nan 4.420 nan 0.000 0.274 129 P C 0.143 177.314 177.300 -0.216 0.000 1.256 129 P CA -0.548 62.246 63.100 -0.510 0.000 0.795 129 P CB 0.892 31.681 31.700 -1.519 0.000 1.038 130 I N 0.272 120.802 120.570 -0.067 0.000 2.588 130 I HA 0.303 4.474 4.170 0.000 0.000 0.283 130 I C 1.345 177.445 176.117 -0.028 0.000 1.119 130 I CA 0.863 62.156 61.300 -0.013 0.000 1.419 130 I CB -0.428 37.578 38.000 0.010 0.000 1.394 130 I HN 0.681 nan 8.210 nan 0.000 0.562 131 G N 4.935 113.733 108.800 -0.003 0.000 2.542 131 G HA2 -0.188 3.772 3.960 0.000 0.000 0.235 131 G HA3 -0.188 3.772 3.960 0.000 0.000 0.235 131 G C -0.424 174.556 174.900 0.132 0.000 1.286 131 G CA -0.146 44.963 45.100 0.015 0.000 0.904 131 G HN 0.977 nan 8.290 nan 0.000 0.577 132 S N -1.498 114.289 115.700 0.145 0.000 2.568 132 S HA 0.749 5.219 4.470 0.000 0.000 0.293 132 S C 0.002 174.582 174.600 -0.033 0.000 1.089 132 S CA 0.656 58.942 58.200 0.143 0.000 0.945 132 S CB 1.887 65.127 63.200 0.068 0.000 1.077 132 S HN 2.171 nan 8.310 nan 0.000 0.485 133 S N 0.285 115.788 115.700 -0.328 0.000 2.552 133 S HA 0.090 4.560 4.470 0.000 0.000 0.289 133 S C 0.482 174.893 174.600 -0.315 0.000 1.304 133 S CA 0.090 57.853 58.200 -0.727 0.000 1.063 133 S CB 0.403 63.211 63.200 -0.653 0.000 0.848 133 S HN 0.753 nan 8.310 nan 0.000 0.499 134 Q N 2.599 122.225 119.800 -0.290 0.000 2.194 134 Q HA 0.413 4.753 4.340 0.000 0.000 0.214 134 Q C 0.652 176.590 176.000 -0.103 0.000 0.838 134 Q CA 0.771 56.504 55.803 -0.118 0.000 0.972 134 Q CB 0.611 29.322 28.738 -0.045 0.000 1.131 134 Q HN 1.104 nan 8.270 nan 0.000 0.498 135 G N -0.904 107.800 108.800 -0.161 0.000 2.549 135 G HA2 -0.179 3.781 3.960 0.000 0.000 0.404 135 G HA3 -0.179 3.781 3.960 0.000 0.000 0.404 135 G C -0.574 174.282 174.900 -0.074 0.000 1.292 135 G CA -0.572 44.471 45.100 -0.096 0.000 0.935 135 G HN 0.039 nan 8.290 nan 0.000 0.512 136 T N 0.396 114.936 114.554 -0.023 0.000 2.889 136 T HA 0.644 4.995 4.350 0.000 0.000 0.291 136 T C 0.490 175.210 174.700 0.034 0.000 0.995 136 T CA 0.396 62.506 62.100 0.017 0.000 1.092 136 T CB 1.240 70.122 68.868 0.022 0.000 0.954 136 T HN 1.916 nan 8.240 nan 0.000 0.506 137 V N 0.823 120.778 119.914 0.070 0.000 2.888 137 V HA 0.627 4.747 4.120 0.000 0.000 0.309 137 V C -0.971 175.201 176.094 0.129 0.000 1.114 137 V CA -1.215 61.095 62.300 0.017 0.000 0.940 137 V CB 2.003 33.693 31.823 -0.222 0.000 1.021 137 V HN 0.863 nan 8.190 nan 0.000 0.426 138 N N 1.776 120.518 118.700 0.069 0.000 2.408 138 N HA 0.768 5.508 4.740 0.000 0.000 0.280 138 N C -1.290 174.252 175.510 0.053 0.000 1.002 138 N CA -0.569 52.554 53.050 0.121 0.000 0.907 138 N CB 2.114 40.642 38.487 0.068 0.000 1.161 138 N HN 0.668 nan 8.380 nan 0.000 0.488 139 V N 0.971 120.972 119.914 0.144 0.000 2.668 139 V HA 0.529 4.649 4.120 0.000 0.000 0.304 139 V C 0.802 176.893 176.094 -0.005 0.000 1.071 139 V CA -0.771 61.421 62.300 -0.180 0.000 0.894 139 V CB 1.465 32.724 31.823 -0.939 0.000 1.008 139 V HN 0.962 nan 8.190 nan 0.000 0.425 140 G N 2.943 111.692 108.800 -0.086 0.000 2.225 140 G HA2 0.076 4.036 3.960 0.000 0.000 0.267 140 G HA3 0.076 4.036 3.960 0.000 0.000 0.267 140 G C 1.167 176.124 174.900 0.096 0.000 1.024 140 G CA 0.889 45.996 45.100 0.013 0.000 0.784 140 G HN 2.535 nan 8.290 nan 0.000 0.507 141 G N -1.830 107.018 108.800 0.081 0.000 2.141 141 G HA2 -0.059 3.902 3.960 0.000 0.000 0.242 141 G HA3 -0.059 3.902 3.960 0.000 0.000 0.242 141 G C 0.018 174.961 174.900 0.072 0.000 0.982 141 G CA 1.255 46.395 45.100 0.067 0.000 0.662 141 G HN 1.691 nan 8.290 nan 0.000 0.527 142 Q N -0.053 119.814 119.800 0.112 0.000 2.389 142 Q HA 0.684 5.025 4.340 0.000 0.000 0.277 142 Q C -0.576 175.321 176.000 -0.171 0.000 1.082 142 Q CA -0.525 55.245 55.803 -0.054 0.000 0.810 142 Q CB 1.576 30.259 28.738 -0.092 0.000 1.374 142 Q HN 0.175 nan 8.270 nan 0.000 0.422 143 S N 2.183 117.704 115.700 -0.298 0.000 2.525 143 S HA 0.559 5.029 4.470 0.000 0.000 0.278 143 S C -1.479 172.905 174.600 -0.359 0.000 1.234 143 S CA -0.390 57.701 58.200 -0.181 0.000 1.058 143 S CB 0.267 63.416 63.200 -0.085 0.000 0.983 143 S HN 0.429 nan 8.310 nan 0.000 0.495 144 W N 0.433 121.797 121.300 0.107 0.000 2.950 144 W HA 0.434 5.095 4.660 0.000 0.000 0.340 144 W C -0.401 176.164 176.519 0.077 0.000 1.139 144 W CA -0.825 56.615 57.345 0.159 0.000 1.188 144 W CB 0.891 30.551 29.460 0.333 0.000 1.426 144 W HN 0.271 nan 8.180 nan 0.000 0.531 145 T N 3.423 118.155 114.554 0.297 0.000 2.753 145 T HA 0.358 4.709 4.350 0.000 0.000 0.297 145 T C -0.859 173.861 174.700 0.032 0.000 0.981 145 T CA -0.441 61.715 62.100 0.093 0.000 0.956 145 T CB 0.235 69.153 68.868 0.084 0.000 0.936 145 T HN 0.235 nan 8.240 nan 0.000 0.463 146 L N 5.339 126.473 121.223 -0.149 0.000 2.290 146 L HA 0.480 4.820 4.340 0.000 0.000 0.284 146 L C -1.309 175.382 176.870 -0.298 0.000 1.078 146 L CA -0.297 54.357 54.840 -0.310 0.000 0.815 146 L CB -0.073 41.730 42.059 -0.426 0.000 1.162 146 L HN 0.518 nan 8.230 nan 0.000 0.435 147 Y N 4.849 125.026 120.300 -0.204 0.000 2.446 147 Y HA 0.514 5.064 4.550 0.001 0.000 0.338 147 Y C -0.887 174.989 175.900 -0.041 0.000 1.055 147 Y CA -0.204 57.824 58.100 -0.120 0.000 1.101 147 Y CB 1.674 40.018 38.460 -0.194 0.000 1.221 147 Y HN 0.562 nan 8.280 nan 0.000 0.460 148 Y N 0.922 121.197 120.300 -0.042 0.000 2.457 148 Y HA 0.796 5.346 4.550 0.000 0.000 0.343 148 Y C -0.521 175.303 175.900 -0.127 0.000 0.994 148 Y CA -0.891 57.085 58.100 -0.207 0.000 1.031 148 Y CB 1.970 40.282 38.460 -0.246 0.000 1.246 148 Y HN 0.707 nan 8.280 nan 0.000 0.449 149 G N 2.869 111.093 108.800 -0.959 0.000 2.451 149 G HA2 0.355 4.316 3.960 0.000 0.000 0.292 149 G HA3 0.355 4.316 3.960 0.000 0.000 0.292 149 G C -2.574 171.946 174.900 -0.633 0.000 1.427 149 G CA -0.868 43.851 45.100 -0.636 0.000 0.792 149 G HN 0.452 nan 8.290 nan 0.000 0.498 150 Y N -0.146 119.929 120.300 -0.375 0.000 2.419 150 Y HA 0.620 5.170 4.550 0.000 0.000 0.328 150 Y C 0.736 176.549 175.900 -0.145 0.000 1.162 150 Y CA -0.709 57.241 58.100 -0.250 0.000 1.174 150 Y CB 2.239 40.589 38.460 -0.184 0.000 1.228 150 Y HN 0.495 nan 8.280 nan 0.000 0.473 151 N N 1.269 119.992 118.700 0.039 0.000 2.727 151 N HA 0.411 5.151 4.740 0.000 0.000 0.252 151 N C -0.078 175.456 175.510 0.039 0.000 1.283 151 N CA 0.313 53.377 53.050 0.022 0.000 0.782 151 N CB 0.303 38.787 38.487 -0.004 0.000 1.199 151 N HN 0.968 nan 8.380 nan 0.000 0.520 152 G N 1.446 110.280 108.800 0.058 0.000 2.509 152 G HA2 -0.327 3.633 3.960 0.000 0.000 0.259 152 G HA3 -0.327 3.633 3.960 0.000 0.000 0.259 152 G C 0.612 175.573 174.900 0.102 0.000 1.169 152 G CA 0.095 45.223 45.100 0.046 0.000 0.953 152 G HN 0.597 nan 8.290 nan 0.000 0.563 153 A N -0.161 122.704 122.820 0.075 0.000 2.251 153 A HA 0.621 4.942 4.320 0.000 0.000 0.209 153 A C 1.336 178.962 177.584 0.070 0.000 1.187 153 A CA 1.533 53.634 52.037 0.107 0.000 0.823 153 A CB -0.144 18.887 19.000 0.052 0.000 0.846 153 A HN 1.152 nan 8.150 nan 0.000 0.486 154 M N 0.796 120.401 119.600 0.008 0.000 2.216 154 M HA 0.245 4.725 4.480 0.000 0.000 0.356 154 M C -0.655 175.478 176.300 -0.278 0.000 1.205 154 M CA -0.073 55.164 55.300 -0.104 0.000 1.122 154 M CB 0.734 33.318 32.600 -0.028 0.000 1.571 154 M HN 0.313 nan 8.290 nan 0.000 0.464 155 Q N 3.333 122.861 119.800 -0.453 0.000 2.257 155 Q HA 0.501 4.842 4.340 0.000 0.000 0.255 155 Q C -1.360 174.483 176.000 -0.261 0.000 0.920 155 Q CA -0.668 54.764 55.803 -0.619 0.000 0.927 155 Q CB 2.014 30.388 28.738 -0.608 0.000 1.229 155 Q HN 0.572 nan 8.270 nan 0.000 0.433 156 V N 3.671 123.365 119.914 -0.367 0.000 2.407 156 V HA 0.318 4.438 4.120 0.000 0.000 0.291 156 V C -1.182 174.812 176.094 -0.166 0.000 1.018 156 V CA -0.778 61.434 62.300 -0.147 0.000 0.842 156 V CB 0.612 32.367 31.823 -0.113 0.000 0.996 156 V HN 0.670 nan 8.190 nan 0.000 0.426 157 Y N 2.112 122.466 120.300 0.089 0.000 2.331 157 Y HA 0.546 5.096 4.550 0.000 0.000 0.338 157 Y C 0.663 176.558 175.900 -0.008 0.000 0.976 157 Y CA -0.241 57.898 58.100 0.065 0.000 1.137 157 Y CB 2.097 40.615 38.460 0.096 0.000 1.172 157 Y HN 0.569 nan 8.280 nan 0.000 0.478 158 S N 4.597 120.329 115.700 0.053 0.000 2.596 158 S HA 0.444 4.914 4.470 0.000 0.000 0.318 158 S C -1.127 173.411 174.600 -0.104 0.000 1.097 158 S CA -0.701 57.492 58.200 -0.012 0.000 1.080 158 S CB 0.140 63.238 63.200 -0.169 0.000 0.991 158 S HN 0.382 nan 8.310 nan 0.000 0.471 159 F N 2.348 122.268 119.950 -0.051 0.000 2.390 159 F HA 0.354 4.881 4.527 0.000 0.000 0.361 159 F C 0.185 176.101 175.800 0.194 0.000 1.124 159 F CA -0.734 57.273 58.000 0.012 0.000 1.149 159 F CB 0.728 39.556 39.000 -0.286 0.000 1.160 159 F HN 0.195 nan 8.300 nan 0.000 0.501 160 V N 4.193 124.347 119.914 0.399 0.000 2.350 160 V HA 0.559 4.679 4.120 0.000 0.000 0.276 160 V C 0.480 176.904 176.094 0.550 0.000 1.028 160 V CA -1.218 61.310 62.300 0.380 0.000 0.860 160 V CB 0.845 32.676 31.823 0.015 0.000 0.990 160 V HN 0.867 nan 8.190 nan 0.000 0.453 161 A N 4.056 127.216 122.820 0.566 0.000 2.531 161 A HA 0.168 4.488 4.320 0.000 0.000 0.236 161 A C 0.949 178.572 177.584 0.065 0.000 1.062 161 A CA 0.098 52.166 52.037 0.052 0.000 0.760 161 A CB 0.119 19.120 19.000 0.002 0.000 0.995 161 A HN 0.915 nan 8.150 nan 0.000 0.501 162 Q N 0.138 119.900 119.800 -0.062 0.000 2.403 162 Q HA 0.082 4.423 4.340 0.000 0.000 0.203 162 Q C -0.486 175.508 176.000 -0.009 0.000 0.932 162 Q CA 0.710 56.508 55.803 -0.008 0.000 0.945 162 Q CB 0.354 29.074 28.738 -0.030 0.000 1.045 162 Q HN 0.739 nan 8.270 nan 0.000 0.511 163 T N 0.842 115.385 114.554 -0.018 0.000 2.993 163 T HA 0.201 4.552 4.350 0.000 0.000 0.312 163 T C -0.697 174.042 174.700 0.064 0.000 1.115 163 T CA -0.912 61.191 62.100 0.006 0.000 1.027 163 T CB 1.319 70.175 68.868 -0.021 0.000 1.116 163 T HN 0.040 nan 8.240 nan 0.000 0.464 164 N N 2.438 121.202 118.700 0.106 0.000 2.411 164 N HA 0.079 4.819 4.740 0.000 0.000 0.261 164 N C -0.350 175.266 175.510 0.177 0.000 1.248 164 N CA 0.530 53.722 53.050 0.236 0.000 0.885 164 N CB 0.563 39.197 38.487 0.246 0.000 1.062 164 N HN 0.503 nan 8.380 nan 0.000 0.471 165 T N 0.711 115.448 114.554 0.304 0.000 3.042 165 T HA 0.154 4.504 4.350 0.000 0.000 0.356 165 T C 1.473 176.282 174.700 0.181 0.000 1.233 165 T CA -0.677 61.560 62.100 0.229 0.000 1.038 165 T CB 0.342 69.384 68.868 0.291 0.000 1.089 165 T HN 0.504 nan 8.240 nan 0.000 0.531 166 T N -0.769 113.613 114.554 -0.286 0.000 3.088 166 T HA 0.092 4.442 4.350 0.000 0.000 0.259 166 T C 0.703 175.152 174.700 -0.418 0.000 1.122 166 T CA 0.016 61.543 62.100 -0.956 0.000 1.095 166 T CB -0.081 68.227 68.868 -0.934 0.000 0.930 166 T HN 0.351 nan 8.240 nan 0.000 0.508 167 N N 0.704 119.371 118.700 -0.055 0.000 2.648 167 N HA 0.316 5.056 4.740 0.000 0.000 0.261 167 N C -1.938 173.707 175.510 0.226 0.000 1.138 167 N CA -0.802 52.288 53.050 0.067 0.000 0.804 167 N CB 0.667 39.162 38.487 0.013 0.000 1.237 167 N HN 0.339 nan 8.380 nan 0.000 0.532 168 Y N 1.730 122.141 120.300 0.185 0.000 2.457 168 Y HA 0.724 5.275 4.550 0.000 0.000 0.333 168 Y C -0.589 175.429 175.900 0.197 0.000 1.119 168 Y CA -0.773 57.475 58.100 0.247 0.000 1.143 168 Y CB 1.816 40.524 38.460 0.414 0.000 1.230 168 Y HN 0.327 nan 8.280 nan 0.000 0.469 169 S N 3.181 118.529 115.700 -0.586 0.000 2.689 169 S HA 0.763 5.233 4.470 0.000 0.000 0.274 169 S C -0.828 173.325 174.600 -0.745 0.000 1.176 169 S CA 0.186 58.104 58.200 -0.470 0.000 1.014 169 S CB 0.273 63.362 63.200 -0.186 0.000 1.071 169 S HN 1.304 nan 8.310 nan 0.000 0.478 170 G N 1.951 110.392 108.800 -0.599 0.000 2.682 170 G HA2 0.551 4.511 3.960 0.000 0.000 0.303 170 G HA3 0.551 4.511 3.960 0.000 0.000 0.303 170 G C -2.222 172.659 174.900 -0.032 0.000 1.341 170 G CA -0.425 44.500 45.100 -0.292 0.000 0.784 170 G HN 0.521 nan 8.290 nan 0.000 0.497 171 D N -0.232 120.211 120.400 0.071 0.000 2.542 171 D HA 0.326 4.966 4.640 0.000 0.000 0.252 171 D C 1.350 177.733 176.300 0.138 0.000 1.222 171 D CA -0.509 53.542 54.000 0.085 0.000 0.895 171 D CB 2.082 42.907 40.800 0.041 0.000 1.207 171 D HN 0.048 nan 8.370 nan 0.000 0.558 172 V N 4.186 124.162 119.914 0.103 0.000 2.660 172 V HA -0.247 3.873 4.120 0.000 0.000 0.257 172 V C 2.365 178.502 176.094 0.071 0.000 1.088 172 V CA 1.515 63.814 62.300 -0.001 0.000 1.106 172 V CB -0.377 31.294 31.823 -0.253 0.000 0.686 172 V HN 0.429 nan 8.190 nan 0.000 0.481 173 K N 1.006 121.483 120.400 0.128 0.000 2.097 173 K HA -0.150 4.170 4.320 0.000 0.000 0.206 173 K C 1.858 178.502 176.600 0.072 0.000 1.049 173 K CA 1.367 57.753 56.287 0.165 0.000 0.933 173 K CB -0.391 32.170 32.500 0.101 0.000 0.717 173 K HN 0.470 nan 8.250 nan 0.000 0.442 174 N N -0.198 118.485 118.700 -0.029 0.000 2.149 174 N HA -0.152 4.588 4.740 0.000 0.000 0.188 174 N C 1.600 176.907 175.510 -0.338 0.000 1.019 174 N CA 1.331 54.265 53.050 -0.194 0.000 0.857 174 N CB -0.298 37.994 38.487 -0.324 0.000 0.997 174 N HN 0.193 nan 8.380 nan 0.000 0.426 175 F N 0.057 119.768 119.950 -0.399 0.000 2.163 175 F HA 0.038 4.566 4.527 0.000 0.000 0.297 175 F C 2.170 177.730 175.800 -0.400 0.000 1.094 175 F CA 0.630 58.229 58.000 -0.669 0.000 1.290 175 F CB -0.796 37.525 39.000 -1.132 0.000 1.017 175 F HN -0.060 nan 8.300 nan 0.000 0.483 176 F N 0.618 120.510 119.950 -0.098 0.000 2.134 176 F HA -0.235 4.292 4.527 0.000 0.000 0.299 176 F C 2.216 177.960 175.800 -0.093 0.000 1.097 176 F CA 0.926 58.824 58.000 -0.171 0.000 1.264 176 F CB -0.537 38.393 39.000 -0.118 0.000 1.001 176 F HN -0.065 nan 8.300 nan 0.000 0.479 177 N N -0.419 118.358 118.700 0.127 0.000 2.166 177 N HA -0.239 4.502 4.740 0.000 0.000 0.186 177 N C 1.610 177.126 175.510 0.010 0.000 1.019 177 N CA 1.179 54.261 53.050 0.054 0.000 0.856 177 N CB -0.825 37.674 38.487 0.019 0.000 0.993 177 N HN 0.353 nan 8.380 nan 0.000 0.426 178 Y N 1.663 121.909 120.300 -0.091 0.000 2.114 178 Y HA -0.099 4.451 4.550 0.000 0.000 0.284 178 Y C 2.145 178.014 175.900 -0.052 0.000 1.143 178 Y CA 1.423 59.477 58.100 -0.076 0.000 1.135 178 Y CB -0.460 37.942 38.460 -0.096 0.000 0.980 178 Y HN -0.040 nan 8.280 nan 0.000 0.499 179 L N 0.242 121.431 121.223 -0.057 0.000 2.046 179 L HA -0.236 4.105 4.340 0.000 0.000 0.208 179 L C 2.812 179.612 176.870 -0.117 0.000 1.077 179 L CA 1.731 56.446 54.840 -0.209 0.000 0.747 179 L CB -0.713 41.115 42.059 -0.386 0.000 0.896 179 L HN 0.203 nan 8.230 nan 0.000 0.432 180 R N 0.483 120.991 120.500 0.014 0.000 2.081 180 R HA -0.173 4.167 4.340 0.000 0.000 0.235 180 R C 1.366 177.627 176.300 -0.064 0.000 1.131 180 R CA 1.961 58.090 56.100 0.049 0.000 0.960 180 R CB -0.246 30.104 30.300 0.082 0.000 0.856 180 R HN 0.350 nan 8.270 nan 0.000 0.436 181 D N -0.253 120.069 120.400 -0.130 0.000 2.323 181 D HA 0.005 4.645 4.640 0.000 0.000 0.209 181 D C 0.747 176.913 176.300 -0.222 0.000 0.973 181 D CA 0.639 54.547 54.000 -0.154 0.000 0.874 181 D CB 0.128 40.846 40.800 -0.137 0.000 0.930 181 D HN 0.322 nan 8.370 nan 0.000 0.521 182 N N -0.446 118.038 118.700 -0.359 0.000 2.168 182 N HA 0.041 4.781 4.740 0.000 0.000 0.216 182 N C 0.649 176.006 175.510 -0.256 0.000 1.259 182 N CA 0.024 52.849 53.050 -0.374 0.000 0.902 182 N CB 1.192 39.258 38.487 -0.700 0.000 1.079 182 N HN -0.043 nan 8.380 nan 0.000 0.507 183 K N 0.221 120.495 120.400 -0.210 0.000 2.501 183 K HA 0.260 4.580 4.320 0.000 0.000 0.204 183 K C 0.679 177.277 176.600 -0.003 0.000 1.067 183 K CA -0.074 56.156 56.287 -0.095 0.000 1.060 183 K CB 1.132 33.557 32.500 -0.124 0.000 0.873 183 K HN 0.158 nan 8.250 nan 0.000 0.540 184 G N 2.001 110.789 108.800 -0.020 0.000 2.179 184 G HA2 -0.358 3.603 3.960 0.000 0.000 0.257 184 G HA3 -0.358 3.603 3.960 0.000 0.000 0.257 184 G C -0.115 174.810 174.900 0.041 0.000 1.010 184 G CA 0.465 45.572 45.100 0.011 0.000 0.736 184 G HN 0.449 nan 8.290 nan 0.000 0.513 185 Y N 1.028 121.267 120.300 -0.102 0.000 2.544 185 Y HA 0.385 4.935 4.550 0.000 0.000 0.330 185 Y C 0.735 176.541 175.900 -0.157 0.000 1.136 185 Y CA -0.644 57.354 58.100 -0.170 0.000 1.417 185 Y CB 0.548 38.864 38.460 -0.241 0.000 1.229 185 Y HN 0.158 nan 8.280 nan 0.000 0.532 186 N N 5.299 123.564 118.700 -0.726 0.000 3.050 186 N HA 0.126 4.866 4.740 0.000 0.000 0.289 186 N C 0.657 175.728 175.510 -0.733 0.000 1.209 186 N CA 0.553 53.269 53.050 -0.556 0.000 1.154 186 N CB 0.013 38.294 38.487 -0.344 0.000 1.444 186 N HN 0.774 nan 8.380 nan 0.000 0.529 187 A N 2.107 124.607 122.820 -0.533 0.000 2.070 187 A HA -0.062 4.259 4.320 0.000 0.000 0.220 187 A C 2.111 179.512 177.584 -0.305 0.000 1.159 187 A CA 1.506 53.342 52.037 -0.335 0.000 0.656 187 A CB -0.592 18.367 19.000 -0.069 0.000 0.800 187 A HN 0.612 nan 8.150 nan 0.000 0.453 188 A N -1.183 121.481 122.820 -0.260 0.000 2.066 188 A HA 0.279 4.599 4.320 0.000 0.000 0.218 188 A C 1.940 179.366 177.584 -0.263 0.000 1.157 188 A CA 1.543 53.448 52.037 -0.220 0.000 0.670 188 A CB -0.491 18.416 19.000 -0.154 0.000 0.804 188 A HN 0.818 nan 8.150 nan 0.000 0.453 189 G N -2.030 106.597 108.800 -0.289 0.000 3.274 189 G HA2 0.273 4.234 3.960 0.000 0.000 0.250 189 G HA3 0.273 4.234 3.960 0.000 0.000 0.250 189 G C 0.217 174.954 174.900 -0.272 0.000 1.024 189 G CA -0.189 44.760 45.100 -0.251 0.000 0.840 189 G HN 0.276 nan 8.290 nan 0.000 0.522 190 Q N 0.736 120.322 119.800 -0.358 0.000 2.290 190 Q HA 0.370 4.710 4.340 0.000 0.000 0.259 190 Q C -1.348 174.487 176.000 -0.276 0.000 0.941 190 Q CA -0.480 55.184 55.803 -0.232 0.000 0.912 190 Q CB 1.770 30.338 28.738 -0.284 0.000 1.244 190 Q HN 0.381 nan 8.270 nan 0.000 0.441 191 Y N 0.392 120.656 120.300 -0.061 0.000 2.323 191 Y HA 0.206 4.756 4.550 0.001 0.000 0.331 191 Y C 0.511 176.395 175.900 -0.027 0.000 1.092 191 Y CA -0.713 57.359 58.100 -0.048 0.000 1.150 191 Y CB 1.175 39.627 38.460 -0.014 0.000 1.200 191 Y HN 0.236 nan 8.280 nan 0.000 0.472 192 V N 5.735 125.703 119.914 0.091 0.000 2.479 192 V HA -0.027 4.094 4.120 0.000 0.000 0.281 192 V C 0.833 177.024 176.094 0.161 0.000 1.031 192 V CA 0.381 62.735 62.300 0.091 0.000 1.038 192 V CB 0.308 32.159 31.823 0.046 0.000 0.981 192 V HN 0.842 nan 8.190 nan 0.000 0.478 193 L N 3.674 125.010 121.223 0.188 0.000 2.357 193 L HA 0.216 4.556 4.340 0.000 0.000 0.211 193 L C 0.891 177.894 176.870 0.221 0.000 1.075 193 L CA 0.491 55.442 54.840 0.184 0.000 0.830 193 L CB 0.325 42.484 42.059 0.167 0.000 0.996 193 L HN 0.809 nan 8.230 nan 0.000 0.467 194 S N -2.063 113.803 115.700 0.276 0.000 2.579 194 S HA 0.457 4.927 4.470 0.000 0.000 0.272 194 S C -1.332 173.483 174.600 0.358 0.000 1.141 194 S CA -0.568 57.821 58.200 0.315 0.000 0.843 194 S CB 2.027 65.451 63.200 0.375 0.000 1.122 194 S HN 0.127 nan 8.310 nan 0.000 0.468 195 Y N 1.196 121.652 120.300 0.260 0.000 2.400 195 Y HA 0.373 4.924 4.550 0.000 0.000 0.335 195 Y C -0.824 175.320 175.900 0.406 0.000 1.066 195 Y CA -0.516 57.784 58.100 0.333 0.000 1.285 195 Y CB 0.894 39.542 38.460 0.313 0.000 1.103 195 Y HN 0.818 nan 8.280 nan 0.000 0.490 196 Q N 3.840 124.021 119.800 0.635 0.000 2.445 196 Q HA 0.539 4.879 4.340 0.000 0.000 0.281 196 Q C -1.905 174.264 176.000 0.281 0.000 1.101 196 Q CA -1.187 54.821 55.803 0.342 0.000 0.833 196 Q CB 3.547 32.467 28.738 0.303 0.000 1.416 196 Q HN 0.563 nan 8.270 nan 0.000 0.451 197 F N -0.310 119.380 119.950 -0.433 0.000 2.630 197 F HA 0.674 5.201 4.527 0.000 0.000 0.325 197 F C -0.702 174.772 175.800 -0.543 0.000 1.184 197 F CA -0.057 57.558 58.000 -0.642 0.000 1.011 197 F CB 1.487 39.641 39.000 -1.411 0.000 1.268 197 F HN 0.625 nan 8.300 nan 0.000 0.480 198 G N 2.128 110.315 108.800 -1.023 0.000 2.694 198 G HA2 0.517 4.477 3.960 0.000 0.000 0.246 198 G HA3 0.517 4.477 3.960 0.000 0.000 0.246 198 G C -1.525 172.981 174.900 -0.657 0.000 1.205 198 G CA -0.167 44.421 45.100 -0.853 0.000 0.891 198 G HN 0.700 nan 8.290 nan 0.000 0.515 199 T N 0.061 114.393 114.554 -0.369 0.000 2.971 199 T HA 0.564 4.915 4.350 0.000 0.000 0.304 199 T C -1.640 173.003 174.700 -0.095 0.000 1.038 199 T CA -0.375 61.597 62.100 -0.214 0.000 1.007 199 T CB 1.766 70.551 68.868 -0.139 0.000 1.055 199 T HN 0.334 nan 8.240 nan 0.000 0.451 200 E N 5.826 125.934 120.200 -0.154 0.000 2.055 200 E HA 0.364 4.714 4.350 0.000 0.000 0.274 200 E C -2.403 173.970 176.600 -0.377 0.000 0.949 200 E CA -1.957 54.289 56.400 -0.257 0.000 0.775 200 E CB 1.561 31.091 29.700 -0.284 0.000 1.097 200 E HN 0.453 nan 8.360 nan 0.000 0.404 201 P HA 0.242 nan 4.420 nan 0.000 0.290 201 P C -0.611 176.262 177.300 -0.711 0.000 1.283 201 P CA -0.430 62.216 63.100 -0.758 0.000 0.869 201 P CB 1.177 31.850 31.700 -1.711 0.000 1.100 202 F N -0.342 119.326 119.950 -0.469 0.000 2.539 202 F HA 0.209 4.736 4.527 0.001 0.000 0.277 202 F C 1.463 177.157 175.800 -0.176 0.000 0.925 202 F CA 0.995 58.805 58.000 -0.316 0.000 1.193 202 F CB -0.525 38.373 39.000 -0.170 0.000 1.128 202 F HN 0.294 nan 8.300 nan 0.000 0.740 203 T N -2.012 112.668 114.554 0.211 0.000 2.843 203 T HA 0.717 5.068 4.350 0.000 0.000 0.302 203 T C -0.141 174.796 174.700 0.395 0.000 1.232 203 T CA -0.436 61.825 62.100 0.269 0.000 1.009 203 T CB 1.616 70.593 68.868 0.182 0.000 1.254 203 T HN 0.975 nan 8.240 nan 0.000 0.504 204 G N 0.604 109.620 108.800 0.359 0.000 2.447 204 G HA2 0.292 4.253 3.960 0.000 0.000 0.220 204 G HA3 0.292 4.253 3.960 0.000 0.000 0.220 204 G C -0.795 174.198 174.900 0.154 0.000 1.261 204 G CA -0.379 44.870 45.100 0.250 0.000 1.000 204 G HN 1.384 nan 8.290 nan 0.000 0.515 205 S N -0.315 115.278 115.700 -0.179 0.000 2.532 205 S HA 0.882 5.352 4.470 0.000 0.000 0.299 205 S C 0.284 174.369 174.600 -0.858 0.000 1.105 205 S CA 0.179 58.084 58.200 -0.492 0.000 1.018 205 S CB 1.598 64.641 63.200 -0.262 0.000 1.021 205 S HN 2.030 nan 8.310 nan 0.000 0.483 206 G N 0.839 108.750 108.800 -1.482 0.000 2.698 206 G HA2 0.627 4.587 3.960 0.000 0.000 0.293 206 G HA3 0.627 4.587 3.960 0.000 0.000 0.293 206 G C -1.555 172.853 174.900 -0.820 0.000 1.437 206 G CA -0.528 43.913 45.100 -1.097 0.000 0.852 206 G HN 0.512 nan 8.290 nan 0.000 0.499 207 T N 0.986 115.368 114.554 -0.288 0.000 2.890 207 T HA 0.419 4.769 4.350 0.000 0.000 0.295 207 T C -0.983 173.504 174.700 -0.355 0.000 0.993 207 T CA -0.327 61.624 62.100 -0.248 0.000 0.979 207 T CB 1.339 70.093 68.868 -0.190 0.000 0.967 207 T HN 0.581 nan 8.240 nan 0.000 0.441 208 L N 4.356 125.270 121.223 -0.514 0.000 2.257 208 L HA 0.643 4.983 4.340 0.000 0.000 0.290 208 L C -0.268 176.321 176.870 -0.469 0.000 1.044 208 L CA -0.396 53.954 54.840 -0.817 0.000 0.810 208 L CB 0.703 42.171 42.059 -0.985 0.000 1.193 208 L HN 0.501 nan 8.230 nan 0.000 0.425 209 N N 4.076 122.591 118.700 -0.308 0.000 2.485 209 N HA 0.319 5.060 4.740 0.000 0.000 0.243 209 N C -1.399 174.007 175.510 -0.173 0.000 0.987 209 N CA -0.466 52.457 53.050 -0.212 0.000 0.940 209 N CB 1.192 39.595 38.487 -0.140 0.000 1.122 209 N HN 0.404 nan 8.380 nan 0.000 0.509 210 V N 4.129 123.824 119.914 -0.364 0.000 2.322 210 V HA 0.297 4.417 4.120 0.000 0.000 0.258 210 V C 1.425 177.490 176.094 -0.050 0.000 1.074 210 V CA -0.260 61.915 62.300 -0.209 0.000 0.909 210 V CB -0.004 31.478 31.823 -0.568 0.000 1.090 210 V HN 0.874 nan 8.190 nan 0.000 0.486 211 A N 3.844 126.695 122.820 0.052 0.000 1.933 211 A HA 0.028 4.348 4.320 0.000 0.000 0.218 211 A C 1.212 178.857 177.584 0.101 0.000 1.175 211 A CA 1.618 53.691 52.037 0.061 0.000 0.628 211 A CB 0.042 19.072 19.000 0.050 0.000 0.814 211 A HN 0.807 nan 8.150 nan 0.000 0.444 212 S N -3.189 112.606 115.700 0.158 0.000 2.563 212 S HA 0.455 4.926 4.470 0.000 0.000 0.279 212 S C -2.184 172.592 174.600 0.293 0.000 1.155 212 S CA -0.419 57.890 58.200 0.181 0.000 0.928 212 S CB 0.795 64.055 63.200 0.099 0.000 1.107 212 S HN 0.681 nan 8.310 nan 0.000 0.462 213 W N 4.441 125.803 121.300 0.103 0.000 3.042 213 W HA 0.635 5.295 4.660 0.000 0.000 0.337 213 W C -0.848 175.745 176.519 0.123 0.000 1.086 213 W CA -0.160 57.249 57.345 0.107 0.000 1.236 213 W CB 1.664 31.256 29.460 0.220 0.000 1.381 213 W HN 0.810 nan 8.180 nan 0.000 0.472 214 T N 2.266 116.453 114.554 -0.610 0.000 2.906 214 T HA 0.941 5.291 4.350 0.000 0.000 0.295 214 T C -0.869 173.291 174.700 -0.901 0.000 1.061 214 T CA -0.507 61.280 62.100 -0.522 0.000 1.000 214 T CB 1.778 70.518 68.868 -0.213 0.000 1.103 214 T HN 1.295 nan 8.240 nan 0.000 0.486 215 A N 1.281 123.691 122.820 -0.683 0.000 2.605 215 A HA 0.910 5.230 4.320 0.000 0.000 0.294 215 A C -0.526 176.809 177.584 -0.416 0.000 1.062 215 A CA -0.439 51.167 52.037 -0.718 0.000 0.682 215 A CB 1.124 19.310 19.000 -1.357 0.000 1.278 215 A HN 2.140 nan 8.150 nan 0.000 0.410 216 S N -0.207 115.365 115.700 -0.213 0.000 2.567 216 S HA 0.766 5.236 4.470 0.000 0.000 0.270 216 S C -1.315 173.359 174.600 0.123 0.000 1.152 216 S CA -0.617 57.553 58.200 -0.050 0.000 0.835 216 S CB 0.895 64.081 63.200 -0.023 0.000 1.115 216 S HN 0.951 nan 8.310 nan 0.000 0.459 217 I N 2.519 123.166 120.570 0.127 0.000 2.411 217 I HA 0.429 4.600 4.170 0.000 0.000 0.284 217 I C -0.572 175.598 176.117 0.089 0.000 1.012 217 I CA -0.620 60.774 61.300 0.156 0.000 1.119 217 I CB 1.361 39.466 38.000 0.176 0.000 1.261 217 I HN 0.600 nan 8.210 nan 0.000 0.448 218 N N 0.000 118.745 118.700 0.074 0.000 1.763 218 N HA 0.000 4.740 4.740 0.000 0.000 0.220 218 N CA 0.000 53.079 53.050 0.049 0.000 0.885 218 N CB 0.000 38.511 38.487 0.040 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667