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 2xn9_1_B DATA FIRST_RESID 3 DATA SEQUENCE DGGITQSPKY LFRKEGQNVT LScEQNLNHD AMYWYRQDPG QGLRLIYYSQ DATA SEQUENCE IVNDFQKGDI AEGYSVSREK KESFPLTVTS AQKNPTAFYL cASSSRSSYE DATA SEQUENCE QYFGPGTRLT VTEDLKNVFP PEVAVFEPSE AEISHTQKAT LVcLATGFYP DATA SEQUENCE DHVELSWWVN GKEVHSGVCT DPQPLKEQPA LNDSRYSLSS RLRVSATFWQ DATA SEQUENCE NPRNHFRcQV QFYGLSENDE WTQDRAKPVT QIVSAEAWGR AD 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.267 176.300 -0.055 0.000 2.045 3 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 3 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 4 G N -0.561 108.187 108.800 -0.086 0.000 2.636 4 G HA2 0.579 4.537 3.960 -0.003 0.000 0.246 4 G HA3 0.579 4.537 3.960 -0.003 0.000 0.246 4 G C 0.413 175.241 174.900 -0.120 0.000 1.216 4 G CA 0.163 45.195 45.100 -0.113 0.000 0.854 4 G HN 0.639 nan 8.290 nan 0.000 0.572 5 G N -1.287 107.445 108.800 -0.115 0.000 2.554 5 G HA2 0.505 4.463 3.960 -0.003 0.000 0.306 5 G HA3 0.505 4.463 3.960 -0.003 0.000 0.306 5 G C -1.638 173.219 174.900 -0.071 0.000 1.320 5 G CA -0.887 44.161 45.100 -0.086 0.000 0.800 5 G HN 0.674 nan 8.290 nan 0.000 0.481 6 I N 0.848 121.402 120.570 -0.026 0.000 2.493 6 I HA 0.677 4.846 4.170 -0.003 0.000 0.298 6 I C 0.528 176.641 176.117 -0.007 0.000 0.998 6 I CA -0.628 60.660 61.300 -0.020 0.000 1.137 6 I CB 2.314 40.314 38.000 0.000 0.000 1.310 6 I HN 0.707 nan 8.210 nan 0.000 0.445 7 T N 1.522 116.068 114.554 -0.014 0.000 2.901 7 T HA 0.756 5.104 4.350 -0.003 0.000 0.293 7 T C -0.786 173.910 174.700 -0.007 0.000 1.084 7 T CA -0.908 61.189 62.100 -0.005 0.000 1.008 7 T CB 1.859 70.727 68.868 -0.000 0.000 1.170 7 T HN 0.591 nan 8.240 nan 0.000 0.509 8 Q N 0.382 120.182 119.800 0.000 0.000 2.389 8 Q HA 0.701 5.039 4.340 -0.003 0.000 0.277 8 Q C -1.342 174.665 176.000 0.012 0.000 1.082 8 Q CA -1.057 54.758 55.803 0.020 0.000 0.810 8 Q CB 2.569 31.315 28.738 0.013 0.000 1.374 8 Q HN 1.037 nan 8.270 nan 0.000 0.422 9 S N 0.192 115.909 115.700 0.029 0.000 2.537 9 S HA 0.706 5.174 4.470 -0.003 0.000 0.271 9 S C -2.924 171.677 174.600 0.001 0.000 1.148 9 S CA -1.168 57.032 58.200 0.001 0.000 0.868 9 S CB 2.040 65.244 63.200 0.007 0.000 1.115 9 S HN 0.362 nan 8.310 nan 0.000 0.461 10 P HA 0.371 nan 4.420 nan 0.000 0.279 10 P C 0.281 177.505 177.300 -0.127 0.000 1.282 10 P CA -0.604 62.465 63.100 -0.051 0.000 0.788 10 P CB 0.964 32.647 31.700 -0.028 0.000 1.139 11 K N -0.802 119.459 120.400 -0.231 0.000 2.097 11 K HA -0.074 4.244 4.320 -0.003 0.000 0.205 11 K C -0.098 176.083 176.600 -0.698 0.000 1.050 11 K CA 1.286 57.300 56.287 -0.454 0.000 0.938 11 K CB -0.132 32.031 32.500 -0.561 0.000 0.718 11 K HN 0.397 nan 8.250 nan 0.000 0.442 12 Y N -0.014 120.083 120.300 -0.339 0.000 2.391 12 Y HA 0.442 4.990 4.550 -0.003 0.000 0.341 12 Y C -0.740 175.089 175.900 -0.119 0.000 0.965 12 Y CA -0.856 57.020 58.100 -0.374 0.000 1.067 12 Y CB 1.719 39.812 38.460 -0.613 0.000 1.199 12 Y HN -0.163 nan 8.280 nan 0.000 0.450 13 L N 4.391 125.716 121.223 0.170 0.000 2.409 13 L HA 0.515 4.853 4.340 -0.003 0.000 0.272 13 L C -1.658 175.460 176.870 0.413 0.000 0.980 13 L CA -0.762 54.212 54.840 0.223 0.000 0.826 13 L CB 1.824 43.940 42.059 0.095 0.000 1.268 13 L HN 0.587 nan 8.230 nan 0.000 0.407 14 F N 4.691 124.749 119.950 0.180 0.000 2.529 14 F HA 0.689 5.213 4.527 -0.004 0.000 0.320 14 F C -0.802 175.053 175.800 0.093 0.000 1.118 14 F CA -0.458 57.625 58.000 0.139 0.000 0.915 14 F CB 1.129 40.168 39.000 0.065 0.000 1.161 14 F HN 0.302 nan 8.300 nan 0.000 0.445 15 R N 3.893 123.953 120.500 -0.733 0.000 2.740 15 R HA 0.296 4.634 4.340 -0.003 0.000 0.273 15 R C -1.203 174.748 176.300 -0.582 0.000 0.998 15 R CA -1.174 54.615 56.100 -0.518 0.000 0.900 15 R CB 2.297 32.470 30.300 -0.212 0.000 1.223 15 R HN 0.749 nan 8.270 nan 0.000 0.466 16 K N 1.511 121.720 120.400 -0.318 0.000 2.295 16 K HA 0.218 4.536 4.320 -0.003 0.000 0.270 16 K C 0.062 176.598 176.600 -0.106 0.000 1.011 16 K CA 0.172 56.362 56.287 -0.161 0.000 0.953 16 K CB 0.652 33.116 32.500 -0.060 0.000 0.956 16 K HN 0.686 nan 8.250 nan 0.000 0.477 17 E N 1.312 121.478 120.200 -0.057 0.000 2.436 17 E HA 0.181 4.529 4.350 -0.003 0.000 0.262 17 E C 1.047 177.627 176.600 -0.034 0.000 1.063 17 E CA 0.284 56.663 56.400 -0.034 0.000 0.944 17 E CB -0.283 29.414 29.700 -0.006 0.000 0.950 17 E HN 0.923 nan 8.360 nan 0.000 0.444 18 G N 0.476 109.254 108.800 -0.036 0.000 2.176 18 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.253 18 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.253 18 G C 0.448 175.321 174.900 -0.044 0.000 0.979 18 G CA 0.570 45.648 45.100 -0.036 0.000 0.641 18 G HN 0.797 nan 8.290 nan 0.000 0.530 19 Q N 0.436 120.203 119.800 -0.055 0.000 2.271 19 Q HA 0.536 4.875 4.340 -0.003 0.000 0.258 19 Q C -0.119 175.837 176.000 -0.074 0.000 0.936 19 Q CA -0.744 55.022 55.803 -0.060 0.000 0.909 19 Q CB 0.640 29.339 28.738 -0.064 0.000 1.253 19 Q HN 0.307 nan 8.270 nan 0.000 0.440 20 N N 0.743 119.398 118.700 -0.075 0.000 2.508 20 N HA 0.349 5.087 4.740 -0.003 0.000 0.264 20 N C -1.335 174.116 175.510 -0.098 0.000 1.216 20 N CA -0.111 52.883 53.050 -0.093 0.000 0.943 20 N CB 1.280 39.713 38.487 -0.090 0.000 1.113 20 N HN 0.278 nan 8.380 nan 0.000 0.447 21 V N 0.675 120.515 119.914 -0.124 0.000 2.888 21 V HA 0.488 4.606 4.120 -0.003 0.000 0.309 21 V C -0.906 175.083 176.094 -0.176 0.000 1.114 21 V CA -0.532 61.690 62.300 -0.130 0.000 0.940 21 V CB 2.210 33.958 31.823 -0.124 0.000 1.021 21 V HN 0.722 nan 8.190 nan 0.000 0.426 22 T N 7.258 121.718 114.554 -0.156 0.000 2.795 22 T HA 0.662 5.010 4.350 -0.003 0.000 0.282 22 T C -0.713 173.867 174.700 -0.199 0.000 0.980 22 T CA -0.233 61.754 62.100 -0.187 0.000 1.012 22 T CB 1.038 69.829 68.868 -0.128 0.000 0.936 22 T HN 0.368 nan 8.240 nan 0.000 0.457 23 L N 2.967 124.008 121.223 -0.304 0.000 2.296 23 L HA 0.464 4.802 4.340 -0.003 0.000 0.286 23 L C 0.438 177.278 176.870 -0.051 0.000 1.023 23 L CA -0.128 54.566 54.840 -0.243 0.000 0.812 23 L CB 1.643 43.391 42.059 -0.519 0.000 1.223 23 L HN 0.602 nan 8.230 nan 0.000 0.421 24 S N 1.375 117.127 115.700 0.087 0.000 2.508 24 S HA 0.571 5.039 4.470 -0.003 0.000 0.284 24 S C -0.685 174.065 174.600 0.252 0.000 1.192 24 S CA -0.558 57.734 58.200 0.154 0.000 1.070 24 S CB 1.274 64.515 63.200 0.068 0.000 1.004 24 S HN 0.710 nan 8.310 nan 0.000 0.493 25 c N 3.413 122.157 118.600 0.240 0.000 2.505 25 c HA 0.624 5.192 4.570 -0.003 0.000 0.342 25 c C -1.028 173.105 174.090 0.072 0.000 1.121 25 c CA -0.478 55.913 56.329 0.104 0.000 1.306 25 c CB 0.219 42.694 42.510 -0.058 0.000 1.897 25 c HN 0.963 nan 8.230 nan 0.000 0.446 26 E N 3.043 123.259 120.200 0.025 0.000 2.210 26 E HA 0.636 4.984 4.350 -0.003 0.000 0.266 26 E C -1.034 175.555 176.600 -0.018 0.000 0.883 26 E CA -0.072 56.336 56.400 0.013 0.000 0.761 26 E CB 1.700 31.407 29.700 0.011 0.000 1.156 26 E HN 0.782 nan 8.360 nan 0.000 0.412 27 Q N 0.891 120.671 119.800 -0.033 0.000 2.397 27 Q HA 0.471 4.809 4.340 -0.003 0.000 0.275 27 Q C -0.825 175.118 176.000 -0.096 0.000 1.090 27 Q CA -0.827 54.933 55.803 -0.071 0.000 0.809 27 Q CB 1.304 29.992 28.738 -0.082 0.000 1.362 27 Q HN 0.483 nan 8.270 nan 0.000 0.431 28 N N 1.300 119.923 118.700 -0.127 0.000 2.433 28 N HA 0.224 4.962 4.740 -0.003 0.000 0.270 28 N C -0.341 175.048 175.510 -0.201 0.000 1.354 28 N CA -0.223 52.747 53.050 -0.132 0.000 0.889 28 N CB 0.314 38.748 38.487 -0.088 0.000 1.285 28 N HN 0.508 nan 8.380 nan 0.000 0.503 29 L N -0.327 120.698 121.223 -0.330 0.000 2.599 29 L HA 0.168 4.506 4.340 -0.003 0.000 0.230 29 L C 0.554 177.117 176.870 -0.512 0.000 1.141 29 L CA -0.053 54.463 54.840 -0.540 0.000 0.877 29 L CB -0.410 41.045 42.059 -1.006 0.000 1.009 29 L HN 0.384 nan 8.230 nan 0.000 0.447 30 N N 0.069 118.584 118.700 -0.307 0.000 2.776 30 N HA -0.232 4.506 4.740 -0.003 0.000 0.250 30 N C -0.076 175.394 175.510 -0.067 0.000 1.112 30 N CA 0.574 53.531 53.050 -0.155 0.000 0.733 30 N CB -1.650 36.773 38.487 -0.106 0.000 1.097 30 N HN 0.521 nan 8.380 nan 0.000 0.558 31 H N -0.712 118.308 119.070 -0.083 0.000 2.551 31 H HA 0.151 4.707 4.556 -0.000 0.000 0.358 31 H C 0.693 175.971 175.328 -0.082 0.000 1.151 31 H CA -0.694 55.311 56.048 -0.073 0.000 1.374 31 H CB 0.921 30.645 29.762 -0.063 0.000 1.473 31 H HN 0.108 nan 8.280 nan 0.000 0.574 32 D N 1.153 121.588 120.400 0.058 0.000 2.201 32 D HA 0.050 4.688 4.640 -0.003 0.000 0.209 32 D C 0.589 176.826 176.300 -0.106 0.000 0.961 32 D CA 0.437 54.416 54.000 -0.034 0.000 0.861 32 D CB 0.231 41.009 40.800 -0.037 0.000 0.997 32 D HN 0.557 nan 8.370 nan 0.000 0.486 33 A N 0.826 123.583 122.820 -0.105 0.000 2.331 33 A HA 0.609 4.927 4.320 -0.003 0.000 0.283 33 A C -0.040 177.329 177.584 -0.359 0.000 1.142 33 A CA -0.035 51.852 52.037 -0.250 0.000 0.812 33 A CB 0.609 19.523 19.000 -0.143 0.000 1.074 33 A HN 0.071 nan 8.150 nan 0.000 0.497 34 M N 1.208 120.383 119.600 -0.709 0.000 2.531 34 M HA 0.549 5.027 4.480 -0.003 0.000 0.286 34 M C -1.842 174.056 176.300 -0.669 0.000 1.232 34 M CA -0.205 54.743 55.300 -0.587 0.000 0.877 34 M CB 2.444 34.684 32.600 -0.600 0.000 1.726 34 M HN 0.735 nan 8.290 nan 0.000 0.463 35 Y N -0.819 119.535 120.300 0.091 0.000 2.571 35 Y HA 0.535 5.083 4.550 -0.003 0.000 0.341 35 Y C -1.550 174.336 175.900 -0.023 0.000 1.076 35 Y CA -0.841 57.337 58.100 0.130 0.000 1.029 35 Y CB 1.620 40.011 38.460 -0.116 0.000 1.308 35 Y HN 0.660 nan 8.280 nan 0.000 0.461 36 W N 1.781 123.157 121.300 0.126 0.000 2.739 36 W HA 0.673 5.330 4.660 -0.005 0.000 0.331 36 W C -1.574 174.838 176.519 -0.180 0.000 1.049 36 W CA -0.638 56.713 57.345 0.011 0.000 1.234 36 W CB 1.531 30.934 29.460 -0.096 0.000 1.404 36 W HN 0.375 nan 8.180 nan 0.000 0.477 37 Y N 1.961 122.511 120.300 0.418 0.000 2.536 37 Y HA 0.566 5.113 4.550 -0.004 0.000 0.347 37 Y C 0.219 176.219 175.900 0.166 0.000 1.000 37 Y CA -1.524 56.728 58.100 0.254 0.000 1.051 37 Y CB 1.864 40.465 38.460 0.234 0.000 1.259 37 Y HN 0.330 nan 8.280 nan 0.000 0.468 38 R N 1.377 121.987 120.500 0.184 0.000 2.664 38 R HA 0.628 4.967 4.340 -0.003 0.000 0.286 38 R C -1.375 174.931 176.300 0.009 0.000 0.967 38 R CA -0.999 55.051 56.100 -0.082 0.000 0.933 38 R CB 1.986 32.127 30.300 -0.264 0.000 1.146 38 R HN 0.754 nan 8.270 nan 0.000 0.468 39 Q N 2.097 121.876 119.800 -0.036 0.000 2.330 39 Q HA 0.291 4.629 4.340 -0.003 0.000 0.269 39 Q C -1.535 174.485 176.000 0.034 0.000 1.022 39 Q CA -0.695 55.134 55.803 0.045 0.000 0.796 39 Q CB 2.017 30.841 28.738 0.143 0.000 1.271 39 Q HN 0.700 nan 8.270 nan 0.000 0.450 40 D N 4.656 125.075 120.400 0.031 0.000 2.575 40 D HA 0.344 4.982 4.640 -0.003 0.000 0.236 40 D C -2.541 173.776 176.300 0.029 0.000 1.075 40 D CA -1.534 52.488 54.000 0.037 0.000 0.860 40 D CB 1.951 42.776 40.800 0.042 0.000 1.475 40 D HN 0.411 nan 8.370 nan 0.000 0.474 41 P HA 0.040 nan 4.420 nan 0.000 0.257 41 P C 0.864 178.174 177.300 0.017 0.000 1.162 41 P CA 0.746 63.857 63.100 0.019 0.000 0.762 41 P CB 0.097 31.816 31.700 0.031 0.000 0.753 42 G N 3.081 111.884 108.800 0.005 0.000 2.155 42 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.257 42 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.257 42 G C 0.766 175.671 174.900 0.008 0.000 0.983 42 G CA 0.143 45.245 45.100 0.004 0.000 0.676 42 G HN 0.588 nan 8.290 nan 0.000 0.528 43 Q N -0.827 118.979 119.800 0.011 0.000 2.280 43 Q HA 0.400 4.738 4.340 -0.003 0.000 0.228 43 Q C 1.737 177.742 176.000 0.010 0.000 0.857 43 Q CA 0.566 56.380 55.803 0.017 0.000 0.939 43 Q CB 1.073 29.829 28.738 0.031 0.000 1.114 43 Q HN 1.491 nan 8.270 nan 0.000 0.514 44 G N 1.639 110.436 108.800 -0.006 0.000 2.539 44 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.256 44 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.256 44 G C -0.486 174.404 174.900 -0.017 0.000 1.233 44 G CA -0.444 44.639 45.100 -0.028 0.000 0.936 44 G HN 0.185 nan 8.290 nan 0.000 0.571 45 L N 0.285 121.488 121.223 -0.034 0.000 2.329 45 L HA 0.734 5.072 4.340 -0.003 0.000 0.279 45 L C 0.562 177.512 176.870 0.133 0.000 1.014 45 L CA -0.731 54.117 54.840 0.012 0.000 0.814 45 L CB 1.858 43.807 42.059 -0.183 0.000 1.257 45 L HN 0.557 nan 8.230 nan 0.000 0.424 46 R N 2.290 122.926 120.500 0.226 0.000 2.480 46 R HA 0.462 4.800 4.340 -0.003 0.000 0.306 46 R C -0.993 175.493 176.300 0.310 0.000 0.958 46 R CA -1.013 55.229 56.100 0.236 0.000 0.861 46 R CB 2.443 32.826 30.300 0.138 0.000 1.171 46 R HN 0.356 nan 8.270 nan 0.000 0.445 47 L N 4.327 125.710 121.223 0.267 0.000 2.462 47 L HA 0.130 4.468 4.340 -0.003 0.000 0.272 47 L C 0.433 177.315 176.870 0.021 0.000 1.166 47 L CA 0.793 55.648 54.840 0.025 0.000 0.880 47 L CB 0.362 42.432 42.059 0.017 0.000 1.142 47 L HN 0.750 nan 8.230 nan 0.000 0.473 48 I N 4.326 124.889 120.570 -0.011 0.000 2.685 48 I HA 0.085 4.253 4.170 -0.003 0.000 0.251 48 I C -0.413 175.674 176.117 -0.049 0.000 1.102 48 I CA 0.174 61.455 61.300 -0.031 0.000 1.442 48 I CB 0.160 38.082 38.000 -0.130 0.000 1.194 48 I HN 0.450 nan 8.210 nan 0.000 0.448 49 Y N -0.753 119.635 120.300 0.146 0.000 2.552 49 Y HA 0.419 4.967 4.550 -0.002 0.000 0.337 49 Y C -0.857 175.320 175.900 0.462 0.000 1.094 49 Y CA -1.307 56.945 58.100 0.254 0.000 1.028 49 Y CB 1.808 40.347 38.460 0.132 0.000 1.321 49 Y HN 0.051 nan 8.280 nan 0.000 0.456 50 Y N -0.825 119.757 120.300 0.470 0.000 2.705 50 Y HA 0.856 5.404 4.550 -0.004 0.000 0.332 50 Y C -0.974 175.029 175.900 0.171 0.000 1.157 50 Y CA -1.347 56.903 58.100 0.249 0.000 1.091 50 Y CB 2.094 40.581 38.460 0.045 0.000 1.301 50 Y HN 0.429 nan 8.280 nan 0.000 0.488 51 S N 0.500 116.083 115.700 -0.194 0.000 2.652 51 S HA 0.209 4.678 4.470 -0.003 0.000 0.273 51 S C -0.564 173.860 174.600 -0.294 0.000 1.172 51 S CA -0.703 57.319 58.200 -0.296 0.000 1.009 51 S CB 1.431 64.312 63.200 -0.532 0.000 1.094 51 S HN 0.799 nan 8.310 nan 0.000 0.471 52 Q N 3.279 122.987 119.800 -0.152 0.000 2.389 52 Q HA 0.378 4.716 4.340 -0.003 0.000 0.204 52 Q C 0.540 176.475 176.000 -0.108 0.000 0.944 52 Q CA 0.661 56.411 55.803 -0.089 0.000 0.908 52 Q CB 0.397 29.129 28.738 -0.010 0.000 1.002 52 Q HN 0.783 nan 8.270 nan 0.000 0.493 53 I N -1.516 118.977 120.570 -0.128 0.000 2.836 53 I HA 0.082 4.250 4.170 -0.003 0.000 0.298 53 I C -1.068 174.992 176.117 -0.096 0.000 1.600 53 I CA -0.744 60.497 61.300 -0.099 0.000 0.972 53 I CB 1.946 39.907 38.000 -0.066 0.000 1.385 53 I HN -0.245 nan 8.210 nan 0.000 0.520 54 V N 7.163 127.033 119.914 -0.073 0.000 2.752 54 V HA 0.091 4.209 4.120 -0.003 0.000 0.306 54 V C 0.759 176.837 176.094 -0.026 0.000 1.099 54 V CA 1.523 63.796 62.300 -0.045 0.000 1.240 54 V CB 0.043 31.848 31.823 -0.030 0.000 0.887 54 V HN 1.059 nan 8.190 nan 0.000 0.499 55 N N 2.508 121.217 118.700 0.015 0.000 2.980 55 N HA -0.163 4.575 4.740 -0.003 0.000 0.219 55 N C -0.156 175.330 175.510 -0.041 0.000 0.883 55 N CA 1.489 54.551 53.050 0.021 0.000 1.018 55 N CB -0.926 37.554 38.487 -0.011 0.000 1.041 55 N HN 0.993 nan 8.380 nan 0.000 0.592 56 D N -0.139 120.225 120.400 -0.061 0.000 2.362 56 D HA 0.648 5.286 4.640 -0.003 0.000 0.247 56 D C -0.671 175.581 176.300 -0.081 0.000 1.050 56 D CA -0.532 53.359 54.000 -0.181 0.000 0.839 56 D CB 0.828 41.541 40.800 -0.145 0.000 1.283 56 D HN 0.116 nan 8.370 nan 0.000 0.477 57 F N 0.326 120.236 119.950 -0.066 0.000 2.686 57 F HA 0.583 5.107 4.527 -0.004 0.000 0.311 57 F C -1.551 174.210 175.800 -0.064 0.000 1.128 57 F CA -1.048 56.921 58.000 -0.052 0.000 0.946 57 F CB 1.281 40.340 39.000 0.098 0.000 1.336 57 F HN 0.290 nan 8.300 nan 0.000 0.457 58 Q N 1.013 120.877 119.800 0.107 0.000 2.353 58 Q HA 0.450 4.788 4.340 -0.003 0.000 0.275 58 Q C -1.838 174.144 176.000 -0.030 0.000 1.029 58 Q CA -1.148 54.612 55.803 -0.071 0.000 0.848 58 Q CB 2.721 31.230 28.738 -0.382 0.000 1.390 58 Q HN 0.752 nan 8.270 nan 0.000 0.401 59 K N 0.853 121.239 120.400 -0.024 0.000 2.469 59 K HA 0.404 4.722 4.320 -0.003 0.000 0.274 59 K C 0.511 177.035 176.600 -0.125 0.000 0.983 59 K CA 1.021 57.113 56.287 -0.325 0.000 0.974 59 K CB 0.441 32.837 32.500 -0.174 0.000 0.913 59 K HN 0.763 nan 8.250 nan 0.000 0.493 60 G N 0.513 109.191 108.800 -0.204 0.000 2.671 60 G HA2 0.047 4.005 3.960 -0.003 0.000 0.275 60 G HA3 0.047 4.005 3.960 -0.003 0.000 0.275 60 G C 0.009 174.912 174.900 0.006 0.000 1.368 60 G CA -0.536 44.590 45.100 0.043 0.000 1.044 60 G HN 0.603 nan 8.290 nan 0.000 0.543 61 D N -0.353 120.076 120.400 0.049 0.000 2.149 61 D HA -0.157 4.481 4.640 -0.003 0.000 0.194 61 D C 1.522 177.849 176.300 0.045 0.000 1.001 61 D CA 1.644 55.675 54.000 0.051 0.000 0.849 61 D CB -0.054 40.787 40.800 0.068 0.000 0.939 61 D HN 0.434 nan 8.370 nan 0.000 0.449 62 I N -3.416 117.182 120.570 0.048 0.000 2.956 62 I HA 0.551 4.719 4.170 -0.003 0.000 0.311 62 I C 0.791 176.991 176.117 0.137 0.000 1.436 62 I CA -0.640 60.717 61.300 0.095 0.000 0.872 62 I CB 1.171 39.252 38.000 0.136 0.000 2.099 62 I HN -0.279 nan 8.210 nan 0.000 0.624 63 A N 1.414 124.255 122.820 0.036 0.000 2.119 63 A HA 0.109 4.427 4.320 -0.003 0.000 0.216 63 A C 1.057 178.774 177.584 0.221 0.000 1.152 63 A CA 0.311 52.360 52.037 0.019 0.000 0.708 63 A CB -0.195 18.580 19.000 -0.374 0.000 0.805 63 A HN 0.670 nan 8.150 nan 0.000 0.460 64 E N -0.480 119.804 120.200 0.139 0.000 2.652 64 E HA 0.197 4.545 4.350 -0.003 0.000 0.255 64 E C 1.206 177.791 176.600 -0.024 0.000 0.952 64 E CA 0.946 57.387 56.400 0.070 0.000 0.947 64 E CB 0.045 29.771 29.700 0.043 0.000 0.912 64 E HN 0.656 nan 8.360 nan 0.000 0.489 65 G N 3.276 112.022 108.800 -0.090 0.000 2.199 65 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.254 65 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.254 65 G C -0.295 174.378 174.900 -0.378 0.000 0.982 65 G CA 0.233 45.159 45.100 -0.289 0.000 0.632 65 G HN 0.536 nan 8.290 nan 0.000 0.529 66 Y N 0.453 120.791 120.300 0.062 0.000 2.549 66 Y HA 0.712 5.260 4.550 -0.003 0.000 0.339 66 Y C 0.466 176.390 175.900 0.040 0.000 1.053 66 Y CA -0.297 57.823 58.100 0.033 0.000 1.105 66 Y CB 2.404 40.926 38.460 0.104 0.000 1.258 66 Y HN 0.451 nan 8.280 nan 0.000 0.478 67 S N 1.518 117.174 115.700 -0.074 0.000 2.540 67 S HA 0.825 5.293 4.470 -0.003 0.000 0.275 67 S C -1.506 172.660 174.600 -0.724 0.000 1.123 67 S CA -0.597 57.367 58.200 -0.394 0.000 0.907 67 S CB 1.066 64.123 63.200 -0.239 0.000 1.081 67 S HN 0.880 nan 8.310 nan 0.000 0.476 68 V N 1.057 120.297 119.914 -1.123 0.000 3.001 68 V HA 0.998 5.116 4.120 -0.003 0.000 0.314 68 V C -0.179 175.339 176.094 -0.960 0.000 1.099 68 V CA -0.490 61.218 62.300 -0.987 0.000 0.989 68 V CB 1.354 32.543 31.823 -1.057 0.000 1.040 68 V HN 1.249 nan 8.190 nan 0.000 0.434 69 S N 1.937 117.321 115.700 -0.526 0.000 2.568 69 S HA 0.859 5.327 4.470 -0.003 0.000 0.302 69 S C -0.450 174.173 174.600 0.038 0.000 1.082 69 S CA -0.847 57.175 58.200 -0.297 0.000 1.009 69 S CB 2.089 65.213 63.200 -0.126 0.000 1.069 69 S HN 1.104 nan 8.310 nan 0.000 0.500 70 R N 0.779 121.395 120.500 0.193 0.000 2.639 70 R HA 0.367 4.705 4.340 -0.003 0.000 0.273 70 R C 0.089 176.470 176.300 0.135 0.000 1.732 70 R CA -0.064 56.165 56.100 0.215 0.000 1.586 70 R CB -0.062 30.354 30.300 0.193 0.000 1.263 70 R HN 0.890 nan 8.270 nan 0.000 0.615 71 E N 1.139 121.396 120.200 0.094 0.000 2.122 71 E HA 0.021 4.369 4.350 -0.003 0.000 0.190 71 E C -0.065 176.557 176.600 0.037 0.000 0.977 71 E CA 0.802 57.239 56.400 0.061 0.000 0.820 71 E CB 0.359 30.086 29.700 0.045 0.000 0.770 71 E HN 0.211 nan 8.360 nan 0.000 0.462 72 K N 0.617 121.037 120.400 0.034 0.000 2.208 72 K HA 0.224 4.542 4.320 -0.003 0.000 0.247 72 K C 0.326 176.927 176.600 0.001 0.000 0.953 72 K CA -0.420 55.875 56.287 0.014 0.000 0.837 72 K CB 1.724 34.232 32.500 0.013 0.000 1.131 72 K HN -0.173 nan 8.250 nan 0.000 0.431 73 K N 1.303 121.693 120.400 -0.017 0.000 2.074 73 K HA -0.210 4.108 4.320 -0.003 0.000 0.209 73 K C 0.828 177.405 176.600 -0.039 0.000 1.048 73 K CA 1.932 58.196 56.287 -0.039 0.000 0.926 73 K CB 0.192 32.669 32.500 -0.038 0.000 0.713 73 K HN 0.467 nan 8.250 nan 0.000 0.444 74 E N -0.051 120.135 120.200 -0.022 0.000 2.418 74 E HA -0.000 4.348 4.350 -0.003 0.000 0.197 74 E C -0.030 176.576 176.600 0.009 0.000 1.026 74 E CA 0.208 56.596 56.400 -0.020 0.000 0.862 74 E CB 0.559 30.248 29.700 -0.017 0.000 0.799 74 E HN 0.068 nan 8.360 nan 0.000 0.518 75 S N -0.599 115.126 115.700 0.043 0.000 2.540 75 S HA 0.572 5.040 4.470 -0.003 0.000 0.275 75 S C -1.863 172.869 174.600 0.220 0.000 1.123 75 S CA -0.746 57.516 58.200 0.103 0.000 0.907 75 S CB 0.633 63.877 63.200 0.074 0.000 1.081 75 S HN 0.063 nan 8.310 nan 0.000 0.476 76 F N 5.601 125.587 119.950 0.060 0.000 2.824 76 F HA 0.436 4.960 4.527 -0.005 0.000 0.368 76 F C -2.667 173.309 175.800 0.293 0.000 1.398 76 F CA -1.981 56.091 58.000 0.121 0.000 1.142 76 F CB 1.204 40.253 39.000 0.081 0.000 1.997 76 F HN 0.296 nan 8.300 nan 0.000 0.598 77 P HA 0.074 nan 4.420 nan 0.000 0.264 77 P C -0.525 176.566 177.300 -0.348 0.000 1.193 77 P CA 0.112 63.182 63.100 -0.050 0.000 0.763 77 P CB 1.330 32.978 31.700 -0.087 0.000 0.810 78 L N 4.126 124.987 121.223 -0.603 0.000 2.322 78 L HA 0.530 4.868 4.340 -0.003 0.000 0.279 78 L C -0.294 176.195 176.870 -0.635 0.000 1.036 78 L CA 0.270 54.503 54.840 -1.012 0.000 0.807 78 L CB 1.538 42.390 42.059 -2.011 0.000 1.226 78 L HN 0.219 nan 8.230 nan 0.000 0.433 79 T N 4.334 118.598 114.554 -0.483 0.000 2.792 79 T HA 0.518 4.866 4.350 -0.003 0.000 0.280 79 T C -0.775 173.791 174.700 -0.224 0.000 0.990 79 T CA -0.369 61.540 62.100 -0.319 0.000 0.960 79 T CB 1.326 70.043 68.868 -0.251 0.000 0.939 79 T HN 0.369 nan 8.240 nan 0.000 0.439 80 V N 4.728 124.516 119.914 -0.211 0.000 2.364 80 V HA 0.437 4.555 4.120 -0.003 0.000 0.272 80 V C 0.966 176.956 176.094 -0.174 0.000 1.036 80 V CA -0.801 61.408 62.300 -0.151 0.000 0.880 80 V CB 0.886 32.614 31.823 -0.159 0.000 0.991 80 V HN 1.065 nan 8.190 nan 0.000 0.460 81 T N 0.995 115.430 114.554 -0.199 0.000 2.918 81 T HA 0.233 4.581 4.350 -0.003 0.000 0.283 81 T C 1.338 175.951 174.700 -0.144 0.000 1.001 81 T CA 0.054 62.063 62.100 -0.152 0.000 1.041 81 T CB 1.499 70.289 68.868 -0.131 0.000 1.028 81 T HN 0.730 nan 8.240 nan 0.000 0.511 82 S N 0.922 116.561 115.700 -0.103 0.000 2.493 82 S HA -0.065 4.404 4.470 -0.003 0.000 0.243 82 S C 2.098 176.650 174.600 -0.080 0.000 0.991 82 S CA 0.461 58.612 58.200 -0.081 0.000 0.957 82 S CB -0.885 62.279 63.200 -0.060 0.000 0.756 82 S HN 1.015 nan 8.310 nan 0.000 0.521 83 A N 0.490 123.254 122.820 -0.093 0.000 2.119 83 A HA 0.134 4.452 4.320 -0.003 0.000 0.216 83 A C 1.393 178.909 177.584 -0.113 0.000 1.152 83 A CA 0.240 52.226 52.037 -0.085 0.000 0.708 83 A CB -0.283 18.674 19.000 -0.072 0.000 0.805 83 A HN 0.441 nan 8.150 nan 0.000 0.460 84 Q N 0.842 120.533 119.800 -0.182 0.000 2.255 84 Q HA 0.022 4.360 4.340 -0.003 0.000 0.280 84 Q C 0.672 176.606 176.000 -0.111 0.000 1.068 84 Q CA 0.451 56.112 55.803 -0.236 0.000 0.911 84 Q CB 0.797 29.267 28.738 -0.446 0.000 1.157 84 Q HN 0.709 nan 8.270 nan 0.000 0.380 85 K N 2.269 122.630 120.400 -0.064 0.000 2.243 85 K HA -0.009 4.309 4.320 -0.003 0.000 0.201 85 K C -0.092 176.518 176.600 0.016 0.000 1.051 85 K CA 0.895 57.172 56.287 -0.016 0.000 0.970 85 K CB 0.316 32.815 32.500 -0.002 0.000 0.755 85 K HN 0.300 nan 8.250 nan 0.000 0.465 86 N N 1.456 120.177 118.700 0.036 0.000 2.791 86 N HA 0.141 4.879 4.740 -0.003 0.000 0.265 86 N C -2.379 173.209 175.510 0.129 0.000 1.580 86 N CA -1.331 51.767 53.050 0.080 0.000 0.809 86 N CB 1.629 40.168 38.487 0.087 0.000 1.178 86 N HN -0.034 nan 8.380 nan 0.000 0.499 87 P HA -0.081 nan 4.420 nan 0.000 0.219 87 P C 0.021 177.506 177.300 0.308 0.000 1.150 87 P CA 0.908 64.123 63.100 0.191 0.000 0.814 87 P CB 0.071 31.825 31.700 0.090 0.000 0.787 88 T N 1.382 116.080 114.554 0.239 0.000 2.792 88 T HA 0.377 4.725 4.350 -0.003 0.000 0.286 88 T C 0.394 175.235 174.700 0.235 0.000 0.970 88 T CA 0.749 63.007 62.100 0.263 0.000 1.187 88 T CB -0.268 68.737 68.868 0.229 0.000 0.915 88 T HN 0.248 nan 8.240 nan 0.000 0.529 89 A N 3.688 126.664 122.820 0.260 0.000 2.511 89 A HA 0.694 5.013 4.320 -0.003 0.000 0.293 89 A C -1.833 175.823 177.584 0.120 0.000 1.098 89 A CA -0.921 51.149 52.037 0.055 0.000 0.643 89 A CB 0.831 19.653 19.000 -0.296 0.000 1.302 89 A HN 0.670 nan 8.150 nan 0.000 0.446 90 F N 0.791 120.645 119.950 -0.159 0.000 2.415 90 F HA 0.701 5.227 4.527 -0.003 0.000 0.348 90 F C -1.250 174.446 175.800 -0.174 0.000 1.119 90 F CA -0.251 57.712 58.000 -0.062 0.000 1.069 90 F CB 0.906 39.888 39.000 -0.031 0.000 1.124 90 F HN 0.482 nan 8.300 nan 0.000 0.472 91 Y N 6.558 126.655 120.300 -0.339 0.000 2.335 91 Y HA 0.564 5.112 4.550 -0.003 0.000 0.338 91 Y C -0.764 175.072 175.900 -0.106 0.000 0.977 91 Y CA -0.744 57.313 58.100 -0.072 0.000 1.114 91 Y CB 1.531 40.022 38.460 0.052 0.000 1.182 91 Y HN 0.385 nan 8.280 nan 0.000 0.463 92 L N 3.811 125.179 121.223 0.242 0.000 2.341 92 L HA 0.538 4.876 4.340 -0.003 0.000 0.278 92 L C -0.669 176.290 176.870 0.148 0.000 1.005 92 L CA -0.692 54.255 54.840 0.179 0.000 0.818 92 L CB 1.683 43.898 42.059 0.260 0.000 1.259 92 L HN 0.678 nan 8.230 nan 0.000 0.418 93 c N 3.145 121.574 118.600 -0.285 0.000 2.366 93 c HA 0.958 5.526 4.570 -0.003 0.000 0.345 93 c C 0.205 174.168 174.090 -0.212 0.000 1.209 93 c CA -0.172 55.770 56.329 -0.645 0.000 2.050 93 c CB 0.710 42.612 42.510 -1.013 0.000 2.359 93 c HN 0.942 nan 8.230 nan 0.000 0.527 94 A N 3.116 125.837 122.820 -0.166 0.000 2.587 94 A HA 0.904 5.222 4.320 -0.003 0.000 0.293 94 A C -0.648 176.997 177.584 0.102 0.000 1.087 94 A CA -0.029 51.888 52.037 -0.199 0.000 0.692 94 A CB 1.531 20.107 19.000 -0.706 0.000 1.291 94 A HN 1.719 nan 8.150 nan 0.000 0.407 95 S N -0.136 115.643 115.700 0.133 0.000 2.595 95 S HA 0.935 5.403 4.470 -0.003 0.000 0.281 95 S C -0.495 174.259 174.600 0.256 0.000 1.117 95 S CA 0.201 58.551 58.200 0.250 0.000 0.873 95 S CB 1.614 64.969 63.200 0.260 0.000 1.108 95 S HN 2.350 nan 8.310 nan 0.000 0.477 96 S N 0.264 116.012 115.700 0.079 0.000 2.596 96 S HA 0.808 5.276 4.470 -0.003 0.000 0.270 96 S C -0.727 173.595 174.600 -0.463 0.000 1.155 96 S CA -0.577 57.494 58.200 -0.215 0.000 0.827 96 S CB 1.232 64.450 63.200 0.030 0.000 1.130 96 S HN 1.357 nan 8.310 nan 0.000 0.467 97 S N -0.500 114.908 115.700 -0.487 0.000 2.689 97 S HA 0.598 5.066 4.470 -0.003 0.000 0.306 97 S C 0.161 174.680 174.600 -0.134 0.000 1.104 97 S CA -0.814 57.237 58.200 -0.248 0.000 0.973 97 S CB 1.281 64.378 63.200 -0.171 0.000 1.121 97 S HN 0.730 nan 8.310 nan 0.000 0.523 98 R N 1.120 121.565 120.500 -0.093 0.000 2.313 98 R HA 0.167 4.505 4.340 -0.003 0.000 0.199 98 R C 1.673 177.897 176.300 -0.126 0.000 0.958 98 R CA 0.754 56.787 56.100 -0.112 0.000 1.047 98 R CB -0.503 29.748 30.300 -0.082 0.000 0.955 98 R HN 0.580 nan 8.270 nan 0.000 0.481 99 S N -1.909 113.738 115.700 -0.089 0.000 2.558 99 S HA 0.154 4.622 4.470 -0.003 0.000 0.217 99 S C 0.674 175.230 174.600 -0.073 0.000 0.975 99 S CA -0.184 57.976 58.200 -0.066 0.000 0.912 99 S CB 0.250 63.440 63.200 -0.017 0.000 0.776 99 S HN 0.119 nan 8.310 nan 0.000 0.526 100 S N -1.095 114.540 115.700 -0.108 0.000 2.547 100 S HA 0.546 5.014 4.470 -0.003 0.000 0.270 100 S C -0.522 173.982 174.600 -0.159 0.000 1.150 100 S CA -0.683 57.468 58.200 -0.082 0.000 0.850 100 S CB 0.455 63.687 63.200 0.053 0.000 1.118 100 S HN 0.156 nan 8.310 nan 0.000 0.461 101 Y N 1.482 121.763 120.300 -0.032 0.000 2.509 101 Y HA 0.156 4.704 4.550 -0.003 0.000 0.293 101 Y C 1.371 177.211 175.900 -0.100 0.000 1.133 101 Y CA 0.912 58.978 58.100 -0.056 0.000 1.283 101 Y CB 0.015 38.443 38.460 -0.054 0.000 1.001 101 Y HN 0.721 nan 8.280 nan 0.000 0.555 102 E N 1.638 121.836 120.200 -0.003 0.000 2.417 102 E HA -0.039 4.309 4.350 -0.003 0.000 0.261 102 E C -0.529 175.923 176.600 -0.247 0.000 1.000 102 E CA -0.057 56.224 56.400 -0.198 0.000 0.919 102 E CB 0.364 29.811 29.700 -0.423 0.000 0.955 102 E HN 0.293 nan 8.360 nan 0.000 0.455 103 Q N 3.415 123.062 119.800 -0.256 0.000 2.296 103 Q HA 0.172 4.510 4.340 -0.003 0.000 0.257 103 Q C -1.254 174.548 176.000 -0.330 0.000 0.942 103 Q CA -0.454 55.174 55.803 -0.292 0.000 0.939 103 Q CB 1.016 29.496 28.738 -0.431 0.000 1.198 103 Q HN 0.541 nan 8.270 nan 0.000 0.429 104 Y N 2.007 122.225 120.300 -0.136 0.000 2.313 104 Y HA 0.288 4.838 4.550 -0.000 0.000 0.332 104 Y C -0.327 175.489 175.900 -0.139 0.000 1.071 104 Y CA -0.411 57.679 58.100 -0.016 0.000 1.169 104 Y CB 0.652 39.157 38.460 0.076 0.000 1.192 104 Y HN 0.474 nan 8.280 nan 0.000 0.487 105 F N 1.200 121.223 119.950 0.123 0.000 2.422 105 F HA 0.580 5.106 4.527 -0.003 0.000 0.333 105 F C 0.978 176.808 175.800 0.050 0.000 1.095 105 F CA -0.806 57.231 58.000 0.062 0.000 1.038 105 F CB 1.258 40.262 39.000 0.008 0.000 1.156 105 F HN 0.586 nan 8.300 nan 0.000 0.483 106 G N 1.904 110.807 108.800 0.172 0.000 2.651 106 G HA2 0.292 4.250 3.960 -0.003 0.000 0.260 106 G HA3 0.292 4.250 3.960 -0.003 0.000 0.260 106 G C -1.889 173.078 174.900 0.111 0.000 1.216 106 G CA -0.991 44.160 45.100 0.085 0.000 0.913 106 G HN 0.479 nan 8.290 nan 0.000 0.535 107 P HA 0.157 nan 4.420 nan 0.000 0.241 107 P C 0.838 178.197 177.300 0.097 0.000 1.191 107 P CA 1.085 64.234 63.100 0.081 0.000 0.771 107 P CB 0.174 31.901 31.700 0.045 0.000 0.929 108 G N -0.933 107.847 108.800 -0.033 0.000 2.692 108 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.686 108 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.686 108 G C -0.974 173.765 174.900 -0.269 0.000 1.243 108 G CA -0.709 44.181 45.100 -0.351 0.000 0.782 108 G HN 0.177 nan 8.290 nan 0.000 0.625 109 T N 0.636 114.959 114.554 -0.385 0.000 2.881 109 T HA 0.614 4.962 4.350 -0.003 0.000 0.290 109 T C 0.123 174.807 174.700 -0.027 0.000 1.000 109 T CA -0.630 61.385 62.100 -0.142 0.000 0.978 109 T CB 1.685 70.539 68.868 -0.024 0.000 0.997 109 T HN 0.824 nan 8.240 nan 0.000 0.443 110 R N 2.904 123.425 120.500 0.034 0.000 2.229 110 R HA 0.631 4.969 4.340 -0.003 0.000 0.328 110 R C -1.268 175.146 176.300 0.190 0.000 1.009 110 R CA -0.664 55.560 56.100 0.207 0.000 0.864 110 R CB 0.186 30.534 30.300 0.081 0.000 1.085 110 R HN 0.440 nan 8.270 nan 0.000 0.453 111 L N 3.902 125.328 121.223 0.337 0.000 2.305 111 L HA 0.542 4.880 4.340 -0.003 0.000 0.284 111 L C -1.195 175.909 176.870 0.390 0.000 1.013 111 L CA 0.166 55.208 54.840 0.335 0.000 0.819 111 L CB 2.175 44.393 42.059 0.265 0.000 1.227 111 L HN 0.703 nan 8.230 nan 0.000 0.417 112 T N 4.552 119.378 114.554 0.453 0.000 2.779 112 T HA 0.556 4.904 4.350 -0.003 0.000 0.280 112 T C -0.614 174.233 174.700 0.245 0.000 0.987 112 T CA -0.395 61.942 62.100 0.395 0.000 0.966 112 T CB 1.496 70.602 68.868 0.397 0.000 0.933 112 T HN 0.324 nan 8.240 nan 0.000 0.442 113 V N 3.427 123.447 119.914 0.176 0.000 2.370 113 V HA 0.435 4.553 4.120 -0.003 0.000 0.283 113 V C 0.703 176.870 176.094 0.121 0.000 1.023 113 V CA -0.569 61.751 62.300 0.033 0.000 0.857 113 V CB 1.602 33.446 31.823 0.036 0.000 0.985 113 V HN 0.948 nan 8.190 nan 0.000 0.443 114 T N 2.839 117.414 114.554 0.035 0.000 2.918 114 T HA 0.250 4.598 4.350 -0.003 0.000 0.283 114 T C 1.100 175.872 174.700 0.121 0.000 1.001 114 T CA -0.298 61.952 62.100 0.249 0.000 1.041 114 T CB 1.173 70.333 68.868 0.486 0.000 1.028 114 T HN 0.834 nan 8.240 nan 0.000 0.511 115 E N 1.195 121.473 120.200 0.131 0.000 2.107 115 E HA 0.037 4.385 4.350 -0.003 0.000 0.191 115 E C 0.423 177.062 176.600 0.065 0.000 0.982 115 E CA 0.786 57.231 56.400 0.074 0.000 0.809 115 E CB 0.192 29.926 29.700 0.056 0.000 0.756 115 E HN 0.760 nan 8.360 nan 0.000 0.459 116 D N -1.868 118.592 120.400 0.101 0.000 2.694 116 D HA -0.017 4.621 4.640 -0.003 0.000 0.260 116 D C 0.054 176.469 176.300 0.192 0.000 1.250 116 D CA -0.492 53.572 54.000 0.106 0.000 0.763 116 D CB 0.494 41.332 40.800 0.064 0.000 1.311 116 D HN -0.064 nan 8.370 nan 0.000 0.420 117 L N 0.747 122.100 121.223 0.216 0.000 2.610 117 L HA -0.009 4.329 4.340 -0.003 0.000 0.232 117 L C 2.250 179.343 176.870 0.372 0.000 1.149 117 L CA 0.485 55.538 54.840 0.355 0.000 0.872 117 L CB -0.422 41.864 42.059 0.379 0.000 0.992 117 L HN 0.448 nan 8.230 nan 0.000 0.447 118 K N -1.052 119.473 120.400 0.209 0.000 2.296 118 K HA -0.051 4.268 4.320 -0.003 0.000 0.200 118 K C 1.181 177.857 176.600 0.126 0.000 1.048 118 K CA 0.820 57.196 56.287 0.148 0.000 0.966 118 K CB -0.117 32.399 32.500 0.027 0.000 0.754 118 K HN 0.158 nan 8.250 nan 0.000 0.466 119 N N 1.184 119.968 118.700 0.140 0.000 2.571 119 N HA -0.008 4.730 4.740 -0.003 0.000 0.189 119 N C -0.417 175.213 175.510 0.199 0.000 1.154 119 N CA 0.332 53.445 53.050 0.104 0.000 0.907 119 N CB 0.161 38.580 38.487 -0.112 0.000 0.977 119 N HN 0.018 nan 8.380 nan 0.000 0.449 120 V N 1.527 121.507 119.914 0.111 0.000 2.407 120 V HA 0.370 4.488 4.120 -0.003 0.000 0.278 120 V C -0.523 175.432 176.094 -0.231 0.000 1.037 120 V CA -0.384 61.998 62.300 0.136 0.000 0.900 120 V CB 0.429 32.309 31.823 0.095 0.000 0.983 120 V HN -0.066 nan 8.190 nan 0.000 0.459 121 F N 5.775 125.782 119.950 0.095 0.000 2.581 121 F HA 0.568 5.093 4.527 -0.003 0.000 0.311 121 F C -2.379 173.154 175.800 -0.445 0.000 1.113 121 F CA -2.055 55.892 58.000 -0.088 0.000 0.935 121 F CB 2.811 41.801 39.000 -0.017 0.000 1.232 121 F HN 0.317 nan 8.300 nan 0.000 0.445 122 P HA 0.241 nan 4.420 nan 0.000 0.276 122 P C -2.796 174.229 177.300 -0.459 0.000 1.252 122 P CA -1.809 60.640 63.100 -1.086 0.000 0.802 122 P CB 0.304 31.637 31.700 -0.612 0.000 1.035 123 P HA 0.188 nan 4.420 nan 0.000 0.271 123 P C -0.384 176.878 177.300 -0.064 0.000 1.216 123 P CA 0.208 63.270 63.100 -0.064 0.000 0.771 123 P CB 0.602 32.224 31.700 -0.130 0.000 0.864 124 E N 0.899 121.101 120.200 0.003 0.000 2.301 124 E HA 0.392 4.740 4.350 -0.003 0.000 0.275 124 E C -0.575 176.034 176.600 0.015 0.000 1.030 124 E CA -0.720 55.677 56.400 -0.005 0.000 0.852 124 E CB 0.982 30.684 29.700 0.004 0.000 1.060 124 E HN 0.175 nan 8.360 nan 0.000 0.401 125 V N 1.698 121.606 119.914 -0.011 0.000 2.638 125 V HA 0.725 4.843 4.120 -0.003 0.000 0.306 125 V C -0.689 175.389 176.094 -0.026 0.000 1.052 125 V CA -0.698 61.593 62.300 -0.015 0.000 0.885 125 V CB 1.652 33.436 31.823 -0.065 0.000 0.999 125 V HN 0.770 nan 8.190 nan 0.000 0.424 126 A N 3.982 126.803 122.820 0.002 0.000 2.449 126 A HA 0.914 5.232 4.320 -0.003 0.000 0.302 126 A C -1.263 176.264 177.584 -0.095 0.000 1.048 126 A CA -0.597 51.374 52.037 -0.110 0.000 0.708 126 A CB 2.100 20.974 19.000 -0.210 0.000 1.274 126 A HN 0.638 nan 8.150 nan 0.000 0.410 127 V N 1.939 121.734 119.914 -0.199 0.000 2.435 127 V HA 0.548 4.666 4.120 -0.003 0.000 0.290 127 V C -1.145 174.826 176.094 -0.205 0.000 1.030 127 V CA -0.201 62.080 62.300 -0.032 0.000 0.881 127 V CB 0.994 32.854 31.823 0.061 0.000 0.983 127 V HN 0.671 nan 8.190 nan 0.000 0.445 128 F N 2.281 122.266 119.950 0.059 0.000 2.436 128 F HA 0.523 5.048 4.527 -0.003 0.000 0.340 128 F C 0.629 176.393 175.800 -0.060 0.000 1.113 128 F CA -0.791 57.216 58.000 0.011 0.000 1.022 128 F CB 1.214 40.216 39.000 0.002 0.000 1.128 128 F HN 0.448 nan 8.300 nan 0.000 0.466 129 E N 3.450 123.671 120.200 0.035 0.000 2.319 129 E HA 0.320 4.668 4.350 -0.003 0.000 0.268 129 E C -2.242 174.180 176.600 -0.296 0.000 1.050 129 E CA -1.907 54.374 56.400 -0.200 0.000 0.878 129 E CB 0.454 30.126 29.700 -0.046 0.000 1.066 129 E HN 0.256 nan 8.360 nan 0.000 0.406 130 P HA -0.078 nan 4.420 nan 0.000 0.266 130 P C -0.667 176.468 177.300 -0.276 0.000 1.193 130 P CA 0.061 62.850 63.100 -0.519 0.000 0.770 130 P CB 0.478 31.644 31.700 -0.890 0.000 0.836 131 S N 0.664 116.267 115.700 -0.162 0.000 2.586 131 S HA 0.102 4.570 4.470 -0.003 0.000 0.274 131 S C 1.218 175.792 174.600 -0.043 0.000 1.281 131 S CA -0.551 57.606 58.200 -0.072 0.000 1.035 131 S CB 1.116 64.285 63.200 -0.051 0.000 0.962 131 S HN 0.577 nan 8.310 nan 0.000 0.512 132 E N 2.538 122.742 120.200 0.007 0.000 2.086 132 E HA -0.261 4.087 4.350 -0.003 0.000 0.200 132 E C 1.980 178.597 176.600 0.028 0.000 1.012 132 E CA 1.931 58.353 56.400 0.037 0.000 0.812 132 E CB -0.794 28.933 29.700 0.044 0.000 0.743 132 E HN 0.867 nan 8.360 nan 0.000 0.453 133 A N 1.368 124.194 122.820 0.010 0.000 1.902 133 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 133 A C 2.178 179.779 177.584 0.029 0.000 1.181 133 A CA 1.810 53.853 52.037 0.009 0.000 0.623 133 A CB -0.646 18.338 19.000 -0.027 0.000 0.818 133 A HN 0.512 nan 8.150 nan 0.000 0.443 134 E N -0.128 120.074 120.200 0.003 0.000 2.072 134 E HA -0.166 4.182 4.350 -0.003 0.000 0.191 134 E C 1.928 178.551 176.600 0.039 0.000 0.985 134 E CA 1.194 57.606 56.400 0.019 0.000 0.801 134 E CB -0.234 29.445 29.700 -0.036 0.000 0.750 134 E HN 0.659 nan 8.360 nan 0.000 0.452 135 I N 1.355 121.936 120.570 0.019 0.000 2.118 135 I HA -0.328 3.840 4.170 -0.003 0.000 0.241 135 I C 2.636 178.793 176.117 0.066 0.000 1.070 135 I CA 1.747 63.074 61.300 0.046 0.000 1.327 135 I CB -0.350 37.692 38.000 0.071 0.000 1.034 135 I HN 0.183 nan 8.210 nan 0.000 0.405 136 S N -0.951 114.794 115.700 0.074 0.000 2.406 136 S HA -0.227 4.241 4.470 -0.003 0.000 0.228 136 S C 1.873 176.530 174.600 0.094 0.000 1.020 136 S CA 1.086 59.332 58.200 0.077 0.000 0.965 136 S CB -0.590 62.654 63.200 0.073 0.000 0.798 136 S HN 0.507 nan 8.310 nan 0.000 0.488 137 H N 2.161 121.233 119.070 0.004 0.000 2.403 137 H HA 0.064 4.618 4.556 -0.003 0.000 0.298 137 H C 2.103 177.430 175.328 -0.002 0.000 1.059 137 H CA 1.928 57.976 56.048 -0.001 0.000 1.363 137 H CB -0.004 29.754 29.762 -0.007 0.000 1.410 137 H HN 0.596 nan 8.280 nan 0.000 0.528 138 T N -3.680 110.899 114.554 0.041 0.000 3.003 138 T HA 0.140 4.488 4.350 -0.003 0.000 0.261 138 T C 0.541 175.235 174.700 -0.011 0.000 1.003 138 T CA 0.293 62.381 62.100 -0.020 0.000 0.917 138 T CB 0.358 69.239 68.868 0.021 0.000 1.084 138 T HN 0.225 nan 8.240 nan 0.000 0.522 139 Q N 0.305 120.113 119.800 0.014 0.000 2.481 139 Q HA -0.146 4.192 4.340 -0.003 0.000 0.258 139 Q C -0.416 175.606 176.000 0.037 0.000 0.961 139 Q CA 1.217 57.038 55.803 0.030 0.000 1.121 139 Q CB -1.958 26.791 28.738 0.018 0.000 1.503 139 Q HN 0.666 nan 8.270 nan 0.000 0.544 140 K N -0.908 119.506 120.400 0.023 0.000 2.433 140 K HA 0.894 5.213 4.320 -0.003 0.000 0.252 140 K C -1.111 175.473 176.600 -0.027 0.000 1.015 140 K CA -0.568 55.724 56.287 0.010 0.000 0.860 140 K CB 2.088 34.580 32.500 -0.014 0.000 1.359 140 K HN 0.035 nan 8.250 nan 0.000 0.452 141 A N 1.107 123.885 122.820 -0.070 0.000 2.446 141 A HA 0.435 4.753 4.320 -0.003 0.000 0.282 141 A C -1.136 176.290 177.584 -0.262 0.000 1.102 141 A CA -0.615 51.301 52.037 -0.203 0.000 0.737 141 A CB 1.111 19.979 19.000 -0.220 0.000 1.212 141 A HN 0.484 nan 8.150 nan 0.000 0.434 142 T N 3.347 117.734 114.554 -0.278 0.000 2.749 142 T HA 0.539 4.887 4.350 -0.003 0.000 0.287 142 T C -0.209 174.298 174.700 -0.322 0.000 0.970 142 T CA -0.088 61.854 62.100 -0.263 0.000 0.980 142 T CB 0.459 69.225 68.868 -0.170 0.000 0.924 142 T HN 0.399 nan 8.240 nan 0.000 0.456 143 L N 3.471 124.477 121.223 -0.361 0.000 2.325 143 L HA 0.601 4.939 4.340 -0.003 0.000 0.279 143 L C -0.139 176.719 176.870 -0.019 0.000 1.054 143 L CA -0.515 54.172 54.840 -0.254 0.000 0.804 143 L CB 1.407 43.268 42.059 -0.331 0.000 1.200 143 L HN 0.354 nan 8.230 nan 0.000 0.436 144 V N 1.631 121.654 119.914 0.181 0.000 2.487 144 V HA 0.359 4.477 4.120 -0.003 0.000 0.298 144 V C -0.654 175.720 176.094 0.468 0.000 1.028 144 V CA -0.680 61.792 62.300 0.288 0.000 0.860 144 V CB 1.844 33.738 31.823 0.119 0.000 0.991 144 V HN 0.896 nan 8.190 nan 0.000 0.427 145 c N 7.187 126.066 118.600 0.464 0.000 2.329 145 c HA 0.715 5.283 4.570 -0.003 0.000 0.329 145 c C -0.431 173.777 174.090 0.197 0.000 1.275 145 c CA -0.553 55.916 56.329 0.234 0.000 1.726 145 c CB -0.321 42.097 42.510 -0.155 0.000 2.291 145 c HN 0.850 nan 8.230 nan 0.000 0.514 146 L N 5.979 127.340 121.223 0.230 0.000 2.325 146 L HA 0.591 4.929 4.340 -0.003 0.000 0.281 146 L C 0.280 177.241 176.870 0.152 0.000 1.004 146 L CA -0.264 54.693 54.840 0.196 0.000 0.823 146 L CB 1.444 43.658 42.059 0.258 0.000 1.236 146 L HN 0.853 nan 8.230 nan 0.000 0.415 147 A N 2.547 125.459 122.820 0.154 0.000 2.260 147 A HA 0.752 5.070 4.320 -0.003 0.000 0.314 147 A C 0.018 177.792 177.584 0.316 0.000 1.257 147 A CA -0.369 51.777 52.037 0.183 0.000 0.871 147 A CB 0.700 19.765 19.000 0.108 0.000 1.166 147 A HN 0.670 nan 8.150 nan 0.000 0.522 148 T N -1.043 113.654 114.554 0.238 0.000 2.907 148 T HA 0.663 5.011 4.350 -0.003 0.000 0.292 148 T C 0.694 175.460 174.700 0.111 0.000 1.043 148 T CA -0.051 62.139 62.100 0.151 0.000 1.003 148 T CB 1.488 70.398 68.868 0.070 0.000 1.084 148 T HN 2.286 nan 8.240 nan 0.000 0.483 149 G N 1.325 110.107 108.800 -0.031 0.000 2.176 149 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.252 149 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.252 149 G C -0.168 174.727 174.900 -0.008 0.000 1.024 149 G CA 0.273 45.306 45.100 -0.112 0.000 0.755 149 G HN 1.314 nan 8.290 nan 0.000 0.507 150 F N -1.041 118.943 119.950 0.057 0.000 2.399 150 F HA 0.844 5.369 4.527 -0.003 0.000 0.334 150 F C -0.265 175.743 175.800 0.346 0.000 1.097 150 F CA -2.388 55.670 58.000 0.096 0.000 1.076 150 F CB 1.206 40.205 39.000 -0.001 0.000 1.162 150 F HN 0.184 nan 8.300 nan 0.000 0.495 151 Y N 4.238 124.789 120.300 0.419 0.000 2.436 151 Y HA 0.476 5.025 4.550 -0.003 0.000 0.327 151 Y C -2.930 173.127 175.900 0.261 0.000 1.138 151 Y CA -2.462 55.863 58.100 0.375 0.000 1.042 151 Y CB 2.361 40.978 38.460 0.261 0.000 1.302 151 Y HN 0.546 nan 8.280 nan 0.000 0.439 152 P HA 0.078 nan 4.420 nan 0.000 0.277 152 P C -0.669 176.502 177.300 -0.215 0.000 1.271 152 P CA -0.067 62.380 63.100 -1.089 0.000 0.795 152 P CB 0.935 31.794 31.700 -1.401 0.000 1.101 153 D N -0.475 119.796 120.400 -0.216 0.000 2.671 153 D HA 0.002 4.640 4.640 -0.003 0.000 0.228 153 D C -0.611 175.811 176.300 0.204 0.000 1.102 153 D CA 0.159 54.132 54.000 -0.046 0.000 1.044 153 D CB -1.505 38.884 40.800 -0.684 0.000 1.113 153 D HN 0.298 nan 8.370 nan 0.000 0.480 154 H N 1.131 120.120 119.070 -0.135 0.000 2.569 154 H HA 0.375 4.929 4.556 -0.003 0.000 0.247 154 H C -0.689 174.341 175.328 -0.496 0.000 1.346 154 H CA -1.021 54.720 56.048 -0.513 0.000 1.502 154 H CB 0.759 30.204 29.762 -0.529 0.000 1.512 154 H HN 0.105 nan 8.280 nan 0.000 0.502 155 V N -0.354 119.377 119.914 -0.305 0.000 3.007 155 V HA 0.568 4.686 4.120 -0.003 0.000 0.311 155 V C -0.597 175.432 176.094 -0.109 0.000 1.120 155 V CA -1.013 61.132 62.300 -0.259 0.000 0.980 155 V CB 2.974 34.469 31.823 -0.546 0.000 1.033 155 V HN 0.505 nan 8.190 nan 0.000 0.429 156 E N 2.919 123.099 120.200 -0.034 0.000 2.255 156 E HA 0.570 4.918 4.350 -0.003 0.000 0.256 156 E C -1.331 175.276 176.600 0.012 0.000 0.887 156 E CA -0.646 55.791 56.400 0.061 0.000 0.782 156 E CB 2.202 32.014 29.700 0.186 0.000 1.214 156 E HN 0.844 nan 8.360 nan 0.000 0.417 157 L N 1.299 122.520 121.223 -0.002 0.000 2.322 157 L HA 0.797 5.135 4.340 -0.003 0.000 0.279 157 L C -0.533 176.337 176.870 0.001 0.000 1.036 157 L CA -0.340 54.476 54.840 -0.039 0.000 0.807 157 L CB 1.652 43.644 42.059 -0.111 0.000 1.226 157 L HN 0.437 nan 8.230 nan 0.000 0.433 158 S N 1.203 116.895 115.700 -0.014 0.000 2.588 158 S HA 0.761 5.229 4.470 -0.003 0.000 0.275 158 S C -1.542 173.041 174.600 -0.028 0.000 1.130 158 S CA -0.724 57.489 58.200 0.022 0.000 0.855 158 S CB 0.611 63.891 63.200 0.133 0.000 1.116 158 S HN 0.695 nan 8.310 nan 0.000 0.472 159 W N 0.246 121.486 121.300 -0.100 0.000 2.627 159 W HA 0.712 5.370 4.660 -0.003 0.000 0.339 159 W C -1.525 174.856 176.519 -0.230 0.000 1.058 159 W CA -0.181 57.156 57.345 -0.013 0.000 1.223 159 W CB 1.524 30.961 29.460 -0.038 0.000 1.389 159 W HN 0.691 nan 8.180 nan 0.000 0.541 160 W N 2.800 124.231 121.300 0.218 0.000 2.647 160 W HA 0.580 5.237 4.660 -0.004 0.000 0.328 160 W C -1.303 175.252 176.519 0.061 0.000 1.018 160 W CA -0.865 56.533 57.345 0.089 0.000 1.245 160 W CB 1.137 30.617 29.460 0.035 0.000 1.356 160 W HN -0.174 nan 8.180 nan 0.000 0.443 161 V N 4.989 124.993 119.914 0.150 0.000 2.384 161 V HA 0.235 4.353 4.120 -0.003 0.000 0.287 161 V C 0.150 176.257 176.094 0.023 0.000 1.020 161 V CA -0.971 61.330 62.300 0.001 0.000 0.850 161 V CB 1.269 33.093 31.823 0.001 0.000 0.987 161 V HN 0.681 nan 8.190 nan 0.000 0.436 162 N N 4.303 122.983 118.700 -0.033 0.000 2.727 162 N HA -0.216 4.522 4.740 -0.003 0.000 0.249 162 N C 1.147 176.728 175.510 0.118 0.000 1.048 162 N CA 1.430 54.500 53.050 0.034 0.000 0.714 162 N CB -1.051 37.447 38.487 0.019 0.000 0.959 162 N HN 1.490 nan 8.380 nan 0.000 0.544 163 G N -1.396 107.531 108.800 0.211 0.000 2.148 163 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.254 163 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.254 163 G C -0.076 175.071 174.900 0.411 0.000 0.981 163 G CA 0.835 46.098 45.100 0.271 0.000 0.670 163 G HN 0.523 nan 8.290 nan 0.000 0.528 164 K N 0.342 120.933 120.400 0.317 0.000 2.397 164 K HA 0.408 4.726 4.320 -0.003 0.000 0.253 164 K C -0.091 176.420 176.600 -0.148 0.000 0.932 164 K CA -0.757 55.621 56.287 0.152 0.000 0.795 164 K CB 2.151 34.685 32.500 0.057 0.000 1.159 164 K HN 0.313 nan 8.250 nan 0.000 0.424 165 E N 2.432 122.217 120.200 -0.691 0.000 2.384 165 E HA 0.119 4.467 4.350 -0.003 0.000 0.266 165 E C -0.630 175.619 176.600 -0.584 0.000 1.012 165 E CA -0.564 55.160 56.400 -1.127 0.000 0.901 165 E CB 0.742 29.530 29.700 -1.521 0.000 0.967 165 E HN 0.343 nan 8.360 nan 0.000 0.435 166 V N 2.061 121.655 119.914 -0.533 0.000 2.715 166 V HA 0.418 4.536 4.120 -0.003 0.000 0.310 166 V C -0.447 175.310 176.094 -0.561 0.000 1.054 166 V CA -0.472 61.605 62.300 -0.372 0.000 0.928 166 V CB 1.662 33.374 31.823 -0.184 0.000 1.007 166 V HN 0.879 nan 8.190 nan 0.000 0.437 167 H N 0.830 119.850 119.070 -0.084 0.000 3.205 167 H HA 0.362 4.916 4.556 -0.003 0.000 0.252 167 H C 1.332 176.623 175.328 -0.062 0.000 1.015 167 H CA 0.737 56.753 56.048 -0.054 0.000 1.192 167 H CB 0.805 30.537 29.762 -0.049 0.000 1.474 167 H HN 0.741 nan 8.280 nan 0.000 0.484 168 S N 0.044 115.746 115.700 0.002 0.000 2.565 168 S HA 0.368 4.836 4.470 -0.003 0.000 0.276 168 S C 1.448 175.991 174.600 -0.094 0.000 1.326 168 S CA 0.455 58.633 58.200 -0.038 0.000 1.045 168 S CB 0.290 63.457 63.200 -0.054 0.000 0.918 168 S HN 0.778 nan 8.310 nan 0.000 0.505 169 G N 2.366 111.111 108.800 -0.092 0.000 2.168 169 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.263 169 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.263 169 G C 0.016 174.816 174.900 -0.166 0.000 0.977 169 G CA 0.376 45.398 45.100 -0.130 0.000 0.659 169 G HN 1.003 nan 8.290 nan 0.000 0.533 170 V N -0.130 119.713 119.914 -0.117 0.000 2.483 170 V HA 0.689 4.808 4.120 -0.003 0.000 0.295 170 V C 0.280 176.376 176.094 0.003 0.000 1.035 170 V CA -0.487 61.757 62.300 -0.093 0.000 0.896 170 V CB 1.835 33.646 31.823 -0.020 0.000 0.986 170 V HN 0.497 nan 8.190 nan 0.000 0.447 171 C N 3.804 123.125 119.300 0.036 0.000 2.481 171 C HA 0.732 5.190 4.460 -0.003 0.000 0.324 171 C C 0.100 175.160 174.990 0.116 0.000 1.170 171 C CA -0.087 58.968 59.018 0.062 0.000 1.361 171 C CB 1.227 28.984 27.740 0.028 0.000 1.977 171 C HN 0.977 nan 8.230 nan 0.000 0.459 172 T N 4.274 118.899 114.554 0.119 0.000 2.829 172 T HA 0.334 4.682 4.350 -0.003 0.000 0.280 172 T C -0.824 173.931 174.700 0.093 0.000 0.999 172 T CA -0.347 61.832 62.100 0.131 0.000 0.983 172 T CB 1.093 70.045 68.868 0.139 0.000 0.968 172 T HN 0.653 nan 8.240 nan 0.000 0.446 173 D N 4.488 124.942 120.400 0.090 0.000 2.533 173 D HA 0.035 4.673 4.640 -0.003 0.000 0.236 173 D C -1.112 175.227 176.300 0.065 0.000 1.137 173 D CA -1.164 52.879 54.000 0.071 0.000 0.867 173 D CB 0.950 41.797 40.800 0.079 0.000 1.170 173 D HN 0.280 nan 8.370 nan 0.000 0.474 174 P HA -0.060 nan 4.420 nan 0.000 0.231 174 P C 0.144 177.464 177.300 0.033 0.000 1.168 174 P CA 0.736 63.855 63.100 0.032 0.000 0.779 174 P CB 0.733 32.442 31.700 0.014 0.000 0.844 175 Q N 0.513 120.340 119.800 0.045 0.000 2.356 175 Q HA 0.401 4.739 4.340 -0.003 0.000 0.270 175 Q C -2.463 173.588 176.000 0.084 0.000 1.058 175 Q CA -2.167 53.667 55.803 0.053 0.000 0.802 175 Q CB 2.457 31.222 28.738 0.044 0.000 1.303 175 Q HN 0.123 nan 8.270 nan 0.000 0.444 176 P HA 0.291 nan 4.420 nan 0.000 0.276 176 P C -0.499 176.904 177.300 0.171 0.000 1.252 176 P CA -0.404 62.788 63.100 0.153 0.000 0.802 176 P CB 1.040 32.819 31.700 0.132 0.000 1.035 177 L N 0.952 122.267 121.223 0.154 0.000 2.322 177 L HA 0.351 4.689 4.340 -0.003 0.000 0.279 177 L C 0.999 177.923 176.870 0.090 0.000 1.036 177 L CA -0.806 54.097 54.840 0.104 0.000 0.807 177 L CB 0.943 43.026 42.059 0.041 0.000 1.226 177 L HN 0.213 nan 8.230 nan 0.000 0.433 178 K N 2.941 123.352 120.400 0.018 0.000 2.349 178 K HA 0.082 4.400 4.320 -0.003 0.000 0.289 178 K C 0.552 177.059 176.600 -0.154 0.000 1.064 178 K CA -0.166 56.023 56.287 -0.163 0.000 0.947 178 K CB 1.227 33.646 32.500 -0.134 0.000 1.007 178 K HN 0.603 nan 8.250 nan 0.000 0.478 179 E N 1.845 121.915 120.200 -0.217 0.000 2.051 179 E HA -0.173 4.175 4.350 -0.003 0.000 0.192 179 E C 0.121 176.638 176.600 -0.139 0.000 0.991 179 E CA 1.125 57.427 56.400 -0.163 0.000 0.799 179 E CB 0.274 29.862 29.700 -0.187 0.000 0.748 179 E HN 0.454 nan 8.360 nan 0.000 0.449 180 Q N -0.041 119.661 119.800 -0.164 0.000 2.849 180 Q HA 0.156 4.494 4.340 -0.003 0.000 0.289 180 Q C -2.151 173.781 176.000 -0.114 0.000 1.012 180 Q CA -1.431 54.297 55.803 -0.124 0.000 0.899 180 Q CB 1.483 30.147 28.738 -0.124 0.000 1.235 180 Q HN 0.100 nan 8.270 nan 0.000 0.457 181 P HA -0.159 nan 4.420 nan 0.000 0.217 181 P C 0.834 178.106 177.300 -0.046 0.000 1.148 181 P CA 1.092 64.153 63.100 -0.066 0.000 0.828 181 P CB 0.267 31.943 31.700 -0.040 0.000 0.783 182 A N -1.644 121.150 122.820 -0.044 0.000 2.268 182 A HA 0.172 4.490 4.320 -0.003 0.000 0.221 182 A C 0.454 178.018 177.584 -0.033 0.000 1.287 182 A CA 0.217 52.236 52.037 -0.030 0.000 0.902 182 A CB -1.121 17.863 19.000 -0.026 0.000 0.877 182 A HN 0.177 nan 8.150 nan 0.000 0.487 183 L N -0.935 120.260 121.223 -0.048 0.000 2.439 183 L HA 0.411 4.750 4.340 -0.003 0.000 0.270 183 L C 0.629 177.469 176.870 -0.050 0.000 0.972 183 L CA -0.428 54.380 54.840 -0.054 0.000 0.836 183 L CB 1.389 43.401 42.059 -0.079 0.000 1.255 183 L HN 0.287 nan 8.230 nan 0.000 0.404 184 N N 1.761 120.450 118.700 -0.019 0.000 2.223 184 N HA -0.142 4.597 4.740 -0.003 0.000 0.185 184 N C 0.033 175.563 175.510 0.033 0.000 1.016 184 N CA 1.658 54.722 53.050 0.023 0.000 0.863 184 N CB 0.255 38.767 38.487 0.042 0.000 0.983 184 N HN 0.680 nan 8.380 nan 0.000 0.429 185 D N -0.274 120.080 120.400 -0.077 0.000 2.894 185 D HA 0.106 4.744 4.640 -0.003 0.000 0.248 185 D C -0.673 175.384 176.300 -0.404 0.000 1.291 185 D CA -0.022 53.798 54.000 -0.301 0.000 0.840 185 D CB 0.079 40.600 40.800 -0.464 0.000 1.044 185 D HN 0.142 nan 8.370 nan 0.000 0.484 186 S N 0.301 115.872 115.700 -0.215 0.000 2.558 186 S HA 0.127 4.595 4.470 -0.003 0.000 0.288 186 S C 0.718 175.102 174.600 -0.359 0.000 1.318 186 S CA -0.322 57.707 58.200 -0.285 0.000 1.056 186 S CB 0.684 63.698 63.200 -0.310 0.000 0.853 186 S HN 0.165 nan 8.310 nan 0.000 0.505 187 R N 1.620 121.938 120.500 -0.303 0.000 2.637 187 R HA 0.390 4.728 4.340 -0.003 0.000 0.269 187 R C -0.993 174.995 176.300 -0.520 0.000 1.089 187 R CA -0.148 55.802 56.100 -0.251 0.000 1.177 187 R CB 0.408 30.597 30.300 -0.185 0.000 1.091 187 R HN 0.618 nan 8.270 nan 0.000 0.540 188 Y N -0.787 119.239 120.300 -0.456 0.000 2.598 188 Y HA 0.582 5.130 4.550 -0.003 0.000 0.340 188 Y C 0.472 175.869 175.900 -0.837 0.000 1.038 188 Y CA -0.403 57.272 58.100 -0.709 0.000 1.100 188 Y CB 2.258 40.059 38.460 -1.097 0.000 1.281 188 Y HN 0.733 nan 8.280 nan 0.000 0.488 189 S N 1.138 116.680 115.700 -0.264 0.000 2.569 189 S HA 0.838 5.306 4.470 -0.003 0.000 0.280 189 S C -1.960 172.742 174.600 0.170 0.000 1.111 189 S CA -0.671 57.514 58.200 -0.023 0.000 0.887 189 S CB 1.634 64.834 63.200 -0.000 0.000 1.095 189 S HN 0.538 nan 8.310 nan 0.000 0.476 190 L N 1.938 123.341 121.223 0.301 0.000 2.513 190 L HA 0.749 5.087 4.340 -0.003 0.000 0.261 190 L C -0.278 176.699 176.870 0.177 0.000 0.945 190 L CA -0.019 54.977 54.840 0.260 0.000 0.848 190 L CB 2.295 44.567 42.059 0.354 0.000 1.334 190 L HN 0.843 nan 8.230 nan 0.000 0.407 191 S N 2.140 117.918 115.700 0.129 0.000 2.578 191 S HA 0.923 5.391 4.470 -0.003 0.000 0.301 191 S C -0.548 174.135 174.600 0.138 0.000 1.091 191 S CA -0.580 57.689 58.200 0.115 0.000 1.032 191 S CB 1.847 65.091 63.200 0.072 0.000 1.064 191 S HN 0.758 nan 8.310 nan 0.000 0.508 192 S N 0.214 116.030 115.700 0.192 0.000 2.569 192 S HA 0.719 5.187 4.470 -0.003 0.000 0.280 192 S C -1.410 173.413 174.600 0.373 0.000 1.111 192 S CA -0.890 57.486 58.200 0.293 0.000 0.887 192 S CB 1.148 64.571 63.200 0.371 0.000 1.095 192 S HN 0.775 nan 8.310 nan 0.000 0.476 193 R N 1.409 122.063 120.500 0.256 0.000 2.637 193 R HA 0.723 5.061 4.340 -0.003 0.000 0.291 193 R C -1.437 174.735 176.300 -0.213 0.000 0.963 193 R CA -0.673 55.467 56.100 0.067 0.000 0.901 193 R CB 1.624 31.913 30.300 -0.018 0.000 1.160 193 R HN 0.442 nan 8.270 nan 0.000 0.457 194 L N 1.686 122.544 121.223 -0.608 0.000 2.376 194 L HA 0.544 4.882 4.340 -0.003 0.000 0.275 194 L C -1.028 175.541 176.870 -0.502 0.000 0.987 194 L CA -0.354 53.970 54.840 -0.859 0.000 0.828 194 L CB 1.487 42.523 42.059 -1.705 0.000 1.249 194 L HN 0.563 nan 8.230 nan 0.000 0.409 195 R N 4.223 124.531 120.500 -0.321 0.000 2.445 195 R HA 0.853 5.191 4.340 -0.003 0.000 0.308 195 R C -1.216 174.996 176.300 -0.147 0.000 0.961 195 R CA -0.555 55.418 56.100 -0.211 0.000 0.862 195 R CB 1.601 31.811 30.300 -0.150 0.000 1.144 195 R HN 0.644 nan 8.270 nan 0.000 0.447 196 V N 0.327 120.195 119.914 -0.077 0.000 3.158 196 V HA 0.626 4.744 4.120 -0.003 0.000 0.311 196 V C -0.121 176.013 176.094 0.068 0.000 1.181 196 V CA -1.011 61.295 62.300 0.010 0.000 1.054 196 V CB 1.719 33.657 31.823 0.192 0.000 1.085 196 V HN 0.898 nan 8.190 nan 0.000 0.446 197 S N 1.036 116.801 115.700 0.108 0.000 2.573 197 S HA 0.449 4.918 4.470 -0.003 0.000 0.277 197 S C 1.425 176.158 174.600 0.222 0.000 1.346 197 S CA 0.165 58.446 58.200 0.136 0.000 1.034 197 S CB 0.953 64.235 63.200 0.136 0.000 0.879 197 S HN 2.045 nan 8.310 nan 0.000 0.528 198 A N 2.904 125.827 122.820 0.172 0.000 1.917 198 A HA -0.095 4.223 4.320 -0.003 0.000 0.219 198 A C 2.313 180.051 177.584 0.257 0.000 1.182 198 A CA 2.292 54.462 52.037 0.221 0.000 0.633 198 A CB -1.992 17.099 19.000 0.152 0.000 0.819 198 A HN 0.931 nan 8.150 nan 0.000 0.448 199 T N -1.159 113.516 114.554 0.202 0.000 2.759 199 T HA -0.150 4.198 4.350 -0.003 0.000 0.269 199 T C 1.596 176.421 174.700 0.209 0.000 1.042 199 T CA 1.606 63.809 62.100 0.172 0.000 1.140 199 T CB -0.368 68.587 68.868 0.145 0.000 0.864 199 T HN 0.477 nan 8.240 nan 0.000 0.455 200 F N 0.595 120.636 119.950 0.151 0.000 2.163 200 F HA 0.034 4.559 4.527 -0.003 0.000 0.297 200 F C 2.212 178.184 175.800 0.287 0.000 1.094 200 F CA 0.864 58.974 58.000 0.184 0.000 1.290 200 F CB -0.246 38.864 39.000 0.183 0.000 1.017 200 F HN 0.290 nan 8.300 nan 0.000 0.483 201 W N 1.378 122.837 121.300 0.265 0.000 2.374 201 W HA -0.198 4.460 4.660 -0.004 0.000 0.288 201 W C 1.322 177.895 176.519 0.091 0.000 1.218 201 W CA 1.407 58.847 57.345 0.158 0.000 1.245 201 W CB -0.399 29.084 29.460 0.039 0.000 1.126 201 W HN 0.177 nan 8.180 nan 0.000 0.545 202 Q N 0.279 120.039 119.800 -0.067 0.000 2.482 202 Q HA -0.070 4.269 4.340 -0.003 0.000 0.209 202 Q C 0.405 176.286 176.000 -0.199 0.000 0.961 202 Q CA 0.189 55.881 55.803 -0.185 0.000 0.945 202 Q CB -0.236 28.503 28.738 0.001 0.000 1.012 202 Q HN -0.016 nan 8.270 nan 0.000 0.515 203 N N 1.334 119.907 118.700 -0.213 0.000 2.414 203 N HA 0.067 4.805 4.740 -0.003 0.000 0.256 203 N C -2.052 173.350 175.510 -0.181 0.000 1.029 203 N CA -2.086 50.850 53.050 -0.190 0.000 0.948 203 N CB 1.230 39.574 38.487 -0.238 0.000 1.102 203 N HN -0.093 nan 8.380 nan 0.000 0.496 204 P HA -0.001 nan 4.420 nan 0.000 0.234 204 P C 0.569 177.921 177.300 0.088 0.000 1.167 204 P CA 0.694 63.770 63.100 -0.040 0.000 0.763 204 P CB 0.397 32.050 31.700 -0.079 0.000 0.835 205 R N -0.898 119.622 120.500 0.034 0.000 2.236 205 R HA 0.068 4.406 4.340 -0.003 0.000 0.208 205 R C 0.456 176.830 176.300 0.123 0.000 1.036 205 R CA 0.228 56.395 56.100 0.111 0.000 1.001 205 R CB -0.313 29.997 30.300 0.016 0.000 0.896 205 R HN 0.206 nan 8.270 nan 0.000 0.464 206 N N 1.364 120.022 118.700 -0.071 0.000 2.444 206 N HA -0.001 4.737 4.740 -0.003 0.000 0.271 206 N C -0.989 174.261 175.510 -0.434 0.000 1.069 206 N CA 0.187 53.024 53.050 -0.355 0.000 0.965 206 N CB 0.830 38.874 38.487 -0.739 0.000 1.092 206 N HN 0.201 nan 8.380 nan 0.000 0.476 207 H N 2.654 121.240 119.070 -0.807 0.000 2.469 207 H HA 0.374 4.928 4.556 -0.003 0.000 0.342 207 H C -1.173 173.685 175.328 -0.783 0.000 1.115 207 H CA -0.492 54.904 56.048 -1.087 0.000 1.204 207 H CB 0.699 29.667 29.762 -1.323 0.000 1.492 207 H HN 0.311 nan 8.280 nan 0.000 0.499 208 F N 3.958 123.463 119.950 -0.743 0.000 2.493 208 F HA 0.422 4.947 4.527 -0.003 0.000 0.329 208 F C 0.240 175.854 175.800 -0.310 0.000 1.126 208 F CA -0.816 57.031 58.000 -0.254 0.000 0.937 208 F CB 1.738 40.797 39.000 0.097 0.000 1.146 208 F HN 0.372 nan 8.300 nan 0.000 0.442 209 R N 2.663 123.234 120.500 0.118 0.000 2.575 209 R HA 0.634 4.972 4.340 -0.003 0.000 0.293 209 R C -1.800 174.539 176.300 0.066 0.000 0.983 209 R CA -0.484 55.638 56.100 0.036 0.000 0.887 209 R CB 1.713 31.996 30.300 -0.029 0.000 1.184 209 R HN 0.876 nan 8.270 nan 0.000 0.445 210 c N 4.054 122.512 118.600 -0.236 0.000 2.295 210 c HA 0.450 5.018 4.570 -0.003 0.000 0.331 210 c C -0.458 173.462 174.090 -0.284 0.000 1.280 210 c CA -0.159 55.807 56.329 -0.604 0.000 1.746 210 c CB 0.896 42.876 42.510 -0.884 0.000 2.328 210 c HN 0.918 nan 8.230 nan 0.000 0.521 211 Q N 4.247 123.932 119.800 -0.192 0.000 2.321 211 Q HA 0.666 5.005 4.340 -0.003 0.000 0.270 211 Q C -1.693 174.250 176.000 -0.095 0.000 1.032 211 Q CA -0.455 55.287 55.803 -0.103 0.000 0.784 211 Q CB 1.889 30.611 28.738 -0.027 0.000 1.264 211 Q HN 0.691 nan 8.270 nan 0.000 0.448 212 V N 4.016 123.859 119.914 -0.119 0.000 2.349 212 V HA 0.211 4.329 4.120 -0.003 0.000 0.284 212 V C -0.513 175.507 176.094 -0.123 0.000 1.014 212 V CA -0.758 61.465 62.300 -0.128 0.000 0.826 212 V CB 1.366 33.087 31.823 -0.170 0.000 1.009 212 V HN 0.736 nan 8.190 nan 0.000 0.431 213 Q N 4.087 123.819 119.800 -0.113 0.000 2.293 213 Q HA 0.386 4.724 4.340 -0.003 0.000 0.263 213 Q C -1.181 174.656 176.000 -0.272 0.000 1.002 213 Q CA 0.130 55.812 55.803 -0.202 0.000 0.910 213 Q CB 0.867 29.501 28.738 -0.172 0.000 1.185 213 Q HN 0.584 nan 8.270 nan 0.000 0.401 214 F N 4.632 124.295 119.950 -0.479 0.000 2.450 214 F HA 0.502 5.028 4.527 -0.002 0.000 0.332 214 F C -1.590 173.857 175.800 -0.589 0.000 1.093 214 F CA -0.940 56.795 58.000 -0.442 0.000 1.003 214 F CB 0.954 39.776 39.000 -0.296 0.000 1.151 214 F HN 0.547 nan 8.300 nan 0.000 0.474 215 Y N 4.815 124.484 120.300 -1.052 0.000 2.388 215 Y HA 0.579 5.127 4.550 -0.004 0.000 0.328 215 Y C 0.531 175.718 175.900 -1.188 0.000 0.963 215 Y CA -0.309 57.316 58.100 -0.792 0.000 1.240 215 Y CB 1.359 39.592 38.460 -0.378 0.000 1.118 215 Y HN 0.779 nan 8.280 nan 0.000 0.484 216 G N 2.199 110.534 108.800 -0.775 0.000 3.407 216 G HA2 0.477 4.435 3.960 -0.003 0.000 0.187 216 G HA3 0.477 4.435 3.960 -0.003 0.000 0.187 216 G C -0.739 174.088 174.900 -0.122 0.000 1.262 216 G CA -0.873 43.899 45.100 -0.547 0.000 0.808 216 G HN 0.369 nan 8.290 nan 0.000 0.687 217 L N 1.485 122.692 121.223 -0.027 0.000 2.371 217 L HA 0.572 4.910 4.340 -0.003 0.000 0.272 217 L C 1.155 178.050 176.870 0.041 0.000 1.124 217 L CA -0.426 54.447 54.840 0.056 0.000 0.816 217 L CB 1.220 43.285 42.059 0.010 0.000 1.129 217 L HN 0.646 nan 8.230 nan 0.000 0.448 218 S N 0.918 116.666 115.700 0.080 0.000 2.645 218 S HA 0.479 4.947 4.470 -0.003 0.000 0.266 218 S C 0.645 175.274 174.600 0.049 0.000 1.258 218 S CA -0.031 58.206 58.200 0.062 0.000 0.990 218 S CB 0.416 63.660 63.200 0.074 0.000 0.967 218 S HN 0.696 nan 8.310 nan 0.000 0.556 219 E N -0.238 119.986 120.200 0.040 0.000 2.676 219 E HA 0.361 4.709 4.350 -0.003 0.000 0.318 219 E C 0.206 176.833 176.600 0.044 0.000 1.514 219 E CA 0.204 56.626 56.400 0.038 0.000 1.667 219 E CB -1.178 28.538 29.700 0.028 0.000 1.336 219 E HN 0.761 nan 8.360 nan 0.000 0.492 220 N N -1.158 117.576 118.700 0.056 0.000 2.152 220 N HA -0.060 4.678 4.740 -0.003 0.000 0.309 220 N C -0.363 175.189 175.510 0.071 0.000 1.006 220 N CA -0.160 52.923 53.050 0.055 0.000 0.678 220 N CB 0.645 39.159 38.487 0.045 0.000 2.012 220 N HN 0.294 nan 8.380 nan 0.000 0.795 221 D N 1.763 122.217 120.400 0.090 0.000 2.423 221 D HA 0.018 4.656 4.640 -0.003 0.000 0.238 221 D C -0.424 175.967 176.300 0.152 0.000 1.142 221 D CA 0.731 54.805 54.000 0.123 0.000 0.884 221 D CB 0.728 41.621 40.800 0.155 0.000 1.199 221 D HN 0.231 nan 8.370 nan 0.000 0.438 222 E N 1.295 121.591 120.200 0.160 0.000 2.194 222 E HA 0.128 4.476 4.350 -0.003 0.000 0.284 222 E C -0.586 176.181 176.600 0.278 0.000 1.035 222 E CA -0.203 56.296 56.400 0.165 0.000 0.836 222 E CB 1.500 31.252 29.700 0.087 0.000 1.070 222 E HN 0.413 nan 8.360 nan 0.000 0.401 223 W N 3.035 124.347 121.300 0.020 0.000 2.532 223 W HA 0.168 4.827 4.660 -0.003 0.000 0.321 223 W C 0.337 176.860 176.519 0.007 0.000 1.037 223 W CA -0.396 56.956 57.345 0.012 0.000 1.220 223 W CB 2.034 31.501 29.460 0.011 0.000 1.361 223 W HN 0.442 nan 8.180 nan 0.000 0.468 224 T N 2.722 116.986 114.554 -0.483 0.000 2.987 224 T HA 0.066 4.414 4.350 -0.003 0.000 0.248 224 T C 0.738 175.179 174.700 -0.431 0.000 0.997 224 T CA 0.482 62.383 62.100 -0.332 0.000 1.013 224 T CB 0.124 68.852 68.868 -0.234 0.000 1.077 224 T HN 0.492 nan 8.240 nan 0.000 0.483 225 Q N 1.740 121.035 119.800 -0.842 0.000 2.614 225 Q HA 0.084 4.422 4.340 -0.003 0.000 0.244 225 Q C 1.161 177.057 176.000 -0.174 0.000 1.097 225 Q CA 0.521 56.004 55.803 -0.533 0.000 0.986 225 Q CB 0.460 28.772 28.738 -0.711 0.000 1.308 225 Q HN 0.567 nan 8.270 nan 0.000 0.546 226 D N 0.969 121.339 120.400 -0.051 0.000 2.380 226 D HA -0.278 4.360 4.640 -0.003 0.000 0.198 226 D C 0.430 176.822 176.300 0.153 0.000 1.027 226 D CA 1.668 55.698 54.000 0.051 0.000 0.880 226 D CB -0.424 40.409 40.800 0.056 0.000 1.064 226 D HN 0.573 nan 8.370 nan 0.000 0.465 227 R N 1.233 121.869 120.500 0.227 0.000 2.756 227 R HA 0.361 4.699 4.340 -0.003 0.000 0.264 227 R C 0.141 176.643 176.300 0.336 0.000 1.026 227 R CA -0.313 55.940 56.100 0.254 0.000 1.121 227 R CB 0.161 30.608 30.300 0.246 0.000 0.999 227 R HN 0.265 nan 8.270 nan 0.000 0.449 228 A N 2.144 125.055 122.820 0.152 0.000 2.555 228 A HA -0.011 4.307 4.320 -0.003 0.000 0.233 228 A C 0.095 177.565 177.584 -0.190 0.000 1.060 228 A CA 0.187 52.250 52.037 0.045 0.000 0.759 228 A CB 0.045 19.042 19.000 -0.005 0.000 0.995 228 A HN 0.812 nan 8.150 nan 0.000 0.506 229 K N 2.835 123.009 120.400 -0.376 0.000 2.368 229 K HA 0.333 4.651 4.320 -0.003 0.000 0.282 229 K C -2.509 173.696 176.600 -0.658 0.000 1.035 229 K CA -1.167 54.517 56.287 -1.005 0.000 0.973 229 K CB 0.662 32.711 32.500 -0.752 0.000 0.957 229 K HN 0.352 nan 8.250 nan 0.000 0.474 230 P HA -0.023 nan 4.420 nan 0.000 0.226 230 P C 0.090 177.321 177.300 -0.115 0.000 1.783 230 P CA -0.422 62.455 63.100 -0.371 0.000 0.980 230 P CB -0.271 31.182 31.700 -0.410 0.000 1.967 231 V N -0.796 119.052 119.914 -0.109 0.000 3.441 231 V HA 0.274 4.392 4.120 -0.003 0.000 0.300 231 V C 0.661 176.782 176.094 0.044 0.000 1.091 231 V CA -0.259 62.019 62.300 -0.037 0.000 1.099 231 V CB -0.657 31.134 31.823 -0.054 0.000 1.138 231 V HN 0.137 nan 8.190 nan 0.000 0.471 232 T N 4.043 118.572 114.554 -0.043 0.000 2.829 232 T HA 0.371 4.719 4.350 -0.003 0.000 0.293 232 T C -0.022 174.631 174.700 -0.077 0.000 0.970 232 T CA 0.358 62.383 62.100 -0.125 0.000 1.168 232 T CB -0.539 68.252 68.868 -0.129 0.000 0.911 232 T HN 1.023 nan 8.240 nan 0.000 0.535 233 Q N 2.569 122.334 119.800 -0.058 0.000 2.522 233 Q HA 0.545 4.883 4.340 -0.003 0.000 0.285 233 Q C -1.620 174.328 176.000 -0.087 0.000 0.982 233 Q CA -1.035 54.735 55.803 -0.055 0.000 0.805 233 Q CB 1.223 29.952 28.738 -0.016 0.000 1.457 233 Q HN 0.485 nan 8.270 nan 0.000 0.394 234 I N 1.919 122.429 120.570 -0.100 0.000 2.342 234 I HA 0.384 4.552 4.170 -0.003 0.000 0.291 234 I C -0.674 175.384 176.117 -0.098 0.000 1.010 234 I CA -0.909 60.324 61.300 -0.111 0.000 1.308 234 I CB 1.619 39.546 38.000 -0.122 0.000 1.400 234 I HN 0.397 nan 8.210 nan 0.000 0.488 235 V N 5.180 125.032 119.914 -0.105 0.000 2.628 235 V HA 0.571 4.689 4.120 -0.003 0.000 0.306 235 V C -0.114 175.914 176.094 -0.109 0.000 1.045 235 V CA -0.410 61.830 62.300 -0.101 0.000 0.905 235 V CB 1.827 33.588 31.823 -0.104 0.000 0.997 235 V HN 0.765 nan 8.190 nan 0.000 0.436 236 S N 1.400 117.042 115.700 -0.097 0.000 2.627 236 S HA 0.959 5.427 4.470 -0.003 0.000 0.283 236 S C -0.565 173.987 174.600 -0.079 0.000 1.127 236 S CA -0.352 57.787 58.200 -0.102 0.000 0.863 236 S CB 2.128 65.270 63.200 -0.097 0.000 1.121 236 S HN 1.259 nan 8.310 nan 0.000 0.479 237 A N 1.222 123.992 122.820 -0.084 0.000 2.572 237 A HA 0.817 5.135 4.320 -0.003 0.000 0.295 237 A C -1.426 176.141 177.584 -0.028 0.000 1.072 237 A CA -0.766 51.242 52.037 -0.049 0.000 0.691 237 A CB 1.379 20.340 19.000 -0.066 0.000 1.291 237 A HN 0.717 nan 8.150 nan 0.000 0.404 238 E N -0.382 119.834 120.200 0.025 0.000 2.392 238 E HA 0.758 5.106 4.350 -0.003 0.000 0.269 238 E C -0.736 175.929 176.600 0.108 0.000 0.924 238 E CA -1.042 55.377 56.400 0.031 0.000 0.784 238 E CB 2.564 32.312 29.700 0.079 0.000 1.292 238 E HN 1.115 nan 8.360 nan 0.000 0.447 239 A N 0.985 123.871 122.820 0.111 0.000 2.574 239 A HA 0.595 4.913 4.320 -0.003 0.000 0.297 239 A C -2.172 175.562 177.584 0.250 0.000 1.062 239 A CA -0.733 51.469 52.037 0.276 0.000 0.686 239 A CB 0.817 20.027 19.000 0.351 0.000 1.285 239 A HN 0.545 nan 8.150 nan 0.000 0.403 240 W N 1.044 122.515 121.300 0.285 0.000 2.551 240 W HA 0.563 5.221 4.660 -0.003 0.000 0.330 240 W C 0.946 177.393 176.519 -0.120 0.000 1.063 240 W CA 0.314 57.771 57.345 0.187 0.000 1.222 240 W CB 1.696 31.209 29.460 0.087 0.000 1.349 240 W HN 1.103 nan 8.180 nan 0.000 0.536 241 G N 2.087 110.886 108.800 -0.002 0.000 2.647 241 G HA2 0.442 4.401 3.960 -0.003 0.000 0.234 241 G HA3 0.442 4.401 3.960 -0.003 0.000 0.234 241 G C -0.531 174.057 174.900 -0.520 0.000 1.252 241 G CA -0.393 44.272 45.100 -0.724 0.000 0.846 241 G HN 0.602 nan 8.290 nan 0.000 0.589 242 R N -0.751 119.325 120.500 -0.708 0.000 2.663 242 R HA 0.627 4.966 4.340 -0.003 0.000 0.267 242 R C 0.401 176.555 176.300 -0.243 0.000 1.038 242 R CA -0.307 55.605 56.100 -0.313 0.000 0.886 242 R CB 1.173 31.381 30.300 -0.153 0.000 1.249 242 R HN 0.478 nan 8.270 nan 0.000 0.463 243 A N 0.925 123.679 122.820 -0.110 0.000 1.975 243 A HA 0.017 4.335 4.320 -0.003 0.000 0.215 243 A C 0.433 178.020 177.584 0.006 0.000 1.170 243 A CA 1.137 53.139 52.037 -0.057 0.000 0.656 243 A CB -0.511 18.463 19.000 -0.043 0.000 0.821 243 A HN 0.800 nan 8.150 nan 0.000 0.449 244 D N 0.000 120.419 120.400 0.032 0.000 6.856 244 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 244 D CA 0.000 54.015 54.000 0.024 0.000 0.868 244 D CB 0.000 40.834 40.800 0.058 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683