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 1dcl_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSNVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.312 177.300 0.019 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.713 31.700 0.021 0.000 0.726 2 S N -0.379 115.334 115.700 0.022 0.000 3.880 2 S HA 0.384 4.854 4.470 -0.000 0.000 0.658 2 S C -0.493 174.135 174.600 0.047 0.000 0.597 2 S CA 0.406 58.621 58.200 0.024 0.000 1.420 2 S CB -1.661 61.546 63.200 0.012 0.000 0.821 2 S HN 1.064 nan 8.310 nan 0.000 0.914 3 A N 4.487 127.335 122.820 0.048 0.000 2.488 3 A HA 0.682 5.002 4.320 -0.000 0.000 0.295 3 A C -0.301 177.317 177.584 0.057 0.000 1.045 3 A CA -0.769 51.309 52.037 0.069 0.000 0.703 3 A CB 1.062 20.111 19.000 0.081 0.000 1.271 3 A HN 0.642 nan 8.150 nan 0.000 0.400 4 L N 1.443 122.701 121.223 0.060 0.000 2.456 4 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 4 L C 0.334 177.241 176.870 0.062 0.000 1.189 4 L CA -0.058 54.807 54.840 0.042 0.000 0.846 4 L CB 0.519 42.582 42.059 0.007 0.000 1.111 4 L HN 0.679 nan 8.230 nan 0.000 0.475 5 T N 3.078 117.665 114.554 0.056 0.000 2.733 5 T HA 0.381 4.731 4.350 -0.000 0.000 0.294 5 T C -0.166 174.582 174.700 0.080 0.000 0.956 5 T CA -0.423 61.716 62.100 0.065 0.000 0.987 5 T CB 0.892 69.792 68.868 0.054 0.000 0.920 5 T HN 0.505 nan 8.240 nan 0.000 0.470 6 Q N 3.098 122.952 119.800 0.090 0.000 2.397 6 Q HA 0.397 4.737 4.340 -0.000 0.000 0.275 6 Q C -2.593 173.461 176.000 0.090 0.000 1.090 6 Q CA -2.487 53.384 55.803 0.114 0.000 0.809 6 Q CB 2.489 31.308 28.738 0.134 0.000 1.362 6 Q HN 0.349 nan 8.270 nan 0.000 0.431 7 P HA 0.023 nan 4.420 nan 0.000 0.268 7 P C -2.220 175.115 177.300 0.058 0.000 1.204 7 P CA -1.037 62.101 63.100 0.063 0.000 0.768 7 P CB 0.387 32.119 31.700 0.053 0.000 0.842 8 P HA -0.137 nan 4.420 nan 0.000 0.217 8 P C 0.343 177.669 177.300 0.043 0.000 1.148 8 P CA 1.629 64.756 63.100 0.046 0.000 0.828 8 P CB 0.055 31.781 31.700 0.043 0.000 0.783 9 S N -2.671 113.054 115.700 0.041 0.000 2.570 9 S HA 0.769 5.239 4.470 -0.000 0.000 0.270 9 S C -1.515 173.101 174.600 0.026 0.000 1.149 9 S CA -0.536 57.687 58.200 0.039 0.000 0.837 9 S CB 2.023 65.247 63.200 0.040 0.000 1.124 9 S HN 0.150 nan 8.310 nan 0.000 0.465 10 A N 1.519 124.350 122.820 0.017 0.000 2.541 10 A HA 0.700 5.020 4.320 -0.000 0.000 0.285 10 A C -0.274 177.307 177.584 -0.005 0.000 1.058 10 A CA -0.604 51.431 52.037 -0.004 0.000 0.886 10 A CB 0.591 19.573 19.000 -0.030 0.000 1.411 10 A HN 1.369 nan 8.150 nan 0.000 0.403 11 S N 0.858 116.560 115.700 0.004 0.000 2.652 11 S HA 0.928 5.398 4.470 -0.000 0.000 0.270 11 S C 0.507 175.102 174.600 -0.007 0.000 1.243 11 S CA -0.096 58.110 58.200 0.010 0.000 0.999 11 S CB 1.756 64.969 63.200 0.022 0.000 0.973 11 S HN 1.882 nan 8.310 nan 0.000 0.544 12 G N -0.305 108.492 108.800 -0.005 0.000 2.682 12 G HA2 0.614 4.574 3.960 -0.000 0.000 0.303 12 G HA3 0.614 4.574 3.960 -0.000 0.000 0.303 12 G C -1.561 173.333 174.900 -0.010 0.000 1.341 12 G CA -0.767 44.321 45.100 -0.020 0.000 0.784 12 G HN 0.727 nan 8.290 nan 0.000 0.497 13 S N -0.681 115.007 115.700 -0.019 0.000 2.542 13 S HA 0.574 5.044 4.470 -0.000 0.000 0.293 13 S C 0.052 174.638 174.600 -0.024 0.000 1.089 13 S CA -0.565 57.627 58.200 -0.013 0.000 0.961 13 S CB 1.553 64.746 63.200 -0.011 0.000 1.062 13 S HN 0.591 nan 8.310 nan 0.000 0.483 14 L N 1.950 123.160 121.223 -0.023 0.000 2.581 14 L HA 0.078 4.417 4.340 -0.000 0.000 0.299 14 L C 1.702 178.550 176.870 -0.036 0.000 1.261 14 L CA 1.055 55.876 54.840 -0.032 0.000 0.866 14 L CB -0.282 41.757 42.059 -0.034 0.000 1.113 14 L HN 1.124 nan 8.230 nan 0.000 0.514 15 G N 1.165 109.938 108.800 -0.045 0.000 2.238 15 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.270 15 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.270 15 G C 0.444 175.312 174.900 -0.053 0.000 0.977 15 G CA 1.027 46.098 45.100 -0.049 0.000 0.639 15 G HN 0.695 nan 8.290 nan 0.000 0.544 16 Q N -0.240 119.529 119.800 -0.052 0.000 2.422 16 Q HA 0.687 5.027 4.340 -0.000 0.000 0.179 16 Q C 0.536 176.492 176.000 -0.073 0.000 1.119 16 Q CA 0.503 56.274 55.803 -0.053 0.000 1.063 16 Q CB 0.634 29.348 28.738 -0.041 0.000 2.493 16 Q HN 0.553 nan 8.270 nan 0.000 0.545 17 S N -1.031 114.625 115.700 -0.074 0.000 2.537 17 S HA 0.609 5.079 4.470 -0.000 0.000 0.271 17 S C -1.660 172.883 174.600 -0.094 0.000 1.148 17 S CA -0.487 57.655 58.200 -0.097 0.000 0.868 17 S CB 1.103 64.246 63.200 -0.096 0.000 1.115 17 S HN 0.554 nan 8.310 nan 0.000 0.461 18 V N 0.882 120.722 119.914 -0.122 0.000 3.126 18 V HA 1.003 5.122 4.120 -0.000 0.000 0.314 18 V C -0.698 175.311 176.094 -0.141 0.000 1.138 18 V CA -0.731 61.496 62.300 -0.121 0.000 1.034 18 V CB 1.531 33.276 31.823 -0.129 0.000 1.075 18 V HN 1.077 nan 8.190 nan 0.000 0.442 19 T N -0.367 114.112 114.554 -0.125 0.000 3.355 19 T HA 0.663 5.012 4.350 -0.000 0.000 0.324 19 T C -0.912 173.730 174.700 -0.097 0.000 0.932 19 T CA -0.158 61.867 62.100 -0.125 0.000 1.032 19 T CB 0.539 69.355 68.868 -0.087 0.000 1.027 19 T HN 0.669 nan 8.240 nan 0.000 0.456 20 I N 3.410 123.895 120.570 -0.143 0.000 2.321 20 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 20 I C 0.910 177.071 176.117 0.075 0.000 0.998 20 I CA -0.612 60.654 61.300 -0.057 0.000 1.227 20 I CB 1.441 39.372 38.000 -0.115 0.000 1.368 20 I HN 0.816 nan 8.210 nan 0.000 0.466 21 S N 5.080 120.870 115.700 0.150 0.000 2.610 21 S HA 0.579 5.049 4.470 -0.000 0.000 0.273 21 S C -0.414 174.377 174.600 0.318 0.000 1.274 21 S CA -0.697 57.633 58.200 0.216 0.000 1.023 21 S CB 1.790 65.064 63.200 0.123 0.000 0.962 21 S HN 0.812 nan 8.310 nan 0.000 0.523 22 c N 3.115 121.892 118.600 0.295 0.000 2.892 22 c HA 0.630 5.200 4.570 -0.000 0.000 0.360 22 c C -0.568 173.580 174.090 0.096 0.000 1.054 22 c CA -0.220 56.208 56.329 0.165 0.000 1.326 22 c CB -0.268 42.267 42.510 0.041 0.000 1.806 22 c HN 0.970 nan 8.230 nan 0.000 0.490 23 T N 4.724 119.321 114.554 0.071 0.000 2.771 23 T HA 0.745 5.095 4.350 -0.000 0.000 0.281 23 T C 0.643 175.365 174.700 0.036 0.000 0.982 23 T CA 0.076 62.209 62.100 0.055 0.000 0.978 23 T CB 1.723 70.624 68.868 0.055 0.000 0.930 23 T HN 1.044 nan 8.240 nan 0.000 0.447 24 G N 1.799 110.618 108.800 0.031 0.000 3.234 24 G HA2 0.799 4.759 3.960 -0.000 0.000 0.159 24 G HA3 0.799 4.759 3.960 -0.000 0.000 0.159 24 G C -0.219 174.694 174.900 0.021 0.000 1.175 24 G CA -0.418 44.696 45.100 0.024 0.000 0.900 24 G HN 0.857 nan 8.290 nan 0.000 0.621 25 T N -3.462 111.103 114.554 0.017 0.000 2.724 25 T HA 0.519 4.869 4.350 -0.000 0.000 0.274 25 T C 0.699 175.401 174.700 0.004 0.000 0.984 25 T CA 0.133 62.238 62.100 0.009 0.000 1.024 25 T CB 1.350 70.220 68.868 0.003 0.000 1.320 25 T HN 0.209 nan 8.240 nan 0.000 0.555 26 S N -0.003 115.690 115.700 -0.012 0.000 2.593 26 S HA 0.150 4.620 4.470 -0.000 0.000 0.217 26 S C 1.682 176.244 174.600 -0.063 0.000 0.966 26 S CA -0.004 58.173 58.200 -0.037 0.000 0.914 26 S CB -0.309 62.866 63.200 -0.042 0.000 0.776 26 S HN 0.635 nan 8.310 nan 0.000 0.523 27 S N 1.595 117.282 115.700 -0.022 0.000 2.483 27 S HA 0.080 4.550 4.470 -0.000 0.000 0.221 27 S C 1.309 175.983 174.600 0.123 0.000 1.030 27 S CA 0.729 58.934 58.200 0.007 0.000 0.925 27 S CB 0.069 63.269 63.200 -0.001 0.000 0.795 27 S HN 0.799 nan 8.310 nan 0.000 0.511 28 N N -0.448 118.313 118.700 0.102 0.000 3.153 28 N HA 0.159 4.899 4.740 -0.000 0.000 0.177 28 N C 1.214 176.829 175.510 0.174 0.000 1.389 28 N CA 0.356 53.498 53.050 0.154 0.000 1.117 28 N CB -0.460 38.048 38.487 0.036 0.000 1.201 28 N HN -0.038 nan 8.380 nan 0.000 0.503 29 V N 0.668 120.638 119.914 0.092 0.000 2.282 29 V HA -0.101 4.019 4.120 -0.000 0.000 0.249 29 V C 2.312 178.449 176.094 0.072 0.000 1.057 29 V CA 2.348 64.698 62.300 0.083 0.000 1.032 29 V CB -1.413 30.439 31.823 0.048 0.000 0.645 29 V HN 0.718 nan 8.190 nan 0.000 0.447 30 G N -0.881 107.940 108.800 0.035 0.000 2.679 30 G HA2 0.054 4.014 3.960 -0.000 0.000 0.212 30 G HA3 0.054 4.014 3.960 -0.000 0.000 0.212 30 G C 1.384 176.248 174.900 -0.059 0.000 1.137 30 G CA 0.778 45.876 45.100 -0.004 0.000 0.787 30 G HN 0.606 nan 8.290 nan 0.000 0.534 31 G N -0.749 107.993 108.800 -0.097 0.000 2.490 31 G HA2 0.346 4.306 3.960 -0.000 0.000 0.211 31 G HA3 0.346 4.306 3.960 -0.000 0.000 0.211 31 G C 0.254 174.845 174.900 -0.516 0.000 1.159 31 G CA 0.106 44.971 45.100 -0.391 0.000 0.819 31 G HN 0.346 nan 8.290 nan 0.000 0.539 32 Y N -1.381 118.976 120.300 0.096 0.000 2.665 32 Y HA 0.559 5.109 4.550 0.000 0.000 0.336 32 Y C -0.476 175.440 175.900 0.027 0.000 1.085 32 Y CA -1.576 56.604 58.100 0.133 0.000 1.096 32 Y CB 1.108 39.827 38.460 0.432 0.000 1.301 32 Y HN -0.178 nan 8.280 nan 0.000 0.493 33 N N 0.483 119.183 118.700 0.001 0.000 2.761 33 N HA 0.211 4.951 4.740 -0.000 0.000 0.317 33 N C -1.725 173.608 175.510 -0.294 0.000 1.546 33 N CA -0.294 52.673 53.050 -0.139 0.000 1.015 33 N CB -0.285 38.096 38.487 -0.177 0.000 1.343 33 N HN 0.488 nan 8.380 nan 0.000 0.504 34 Y N -0.778 119.623 120.300 0.168 0.000 2.480 34 Y HA 0.353 4.903 4.550 -0.000 0.000 0.356 34 Y C -0.143 175.852 175.900 0.158 0.000 0.922 34 Y CA -0.634 57.561 58.100 0.158 0.000 1.146 34 Y CB 0.677 39.236 38.460 0.165 0.000 1.185 34 Y HN -0.163 nan 8.280 nan 0.000 0.624 35 V N 2.254 122.282 119.914 0.190 0.000 2.328 35 V HA 0.507 4.627 4.120 -0.000 0.000 0.278 35 V C -0.150 175.987 176.094 0.072 0.000 1.021 35 V CA -0.463 61.887 62.300 0.084 0.000 0.838 35 V CB 1.118 32.983 31.823 0.070 0.000 0.999 35 V HN 0.541 nan 8.190 nan 0.000 0.447 36 S N 3.675 119.360 115.700 -0.026 0.000 2.568 36 S HA 0.808 5.278 4.470 -0.000 0.000 0.293 36 S C -1.448 173.006 174.600 -0.243 0.000 1.089 36 S CA -0.865 57.319 58.200 -0.026 0.000 0.945 36 S CB 1.721 64.902 63.200 -0.032 0.000 1.077 36 S HN 0.487 nan 8.310 nan 0.000 0.485 37 W N 0.374 121.586 121.300 -0.147 0.000 2.761 37 W HA 0.667 5.327 4.660 -0.000 0.000 0.340 37 W C -1.485 174.857 176.519 -0.294 0.000 1.072 37 W CA -0.608 56.719 57.345 -0.030 0.000 1.215 37 W CB 1.199 30.693 29.460 0.057 0.000 1.420 37 W HN 0.636 nan 8.180 nan 0.000 0.519 38 Y N 1.014 121.538 120.300 0.373 0.000 2.409 38 Y HA 0.356 4.906 4.550 -0.000 0.000 0.343 38 Y C -0.058 175.896 175.900 0.090 0.000 0.973 38 Y CA -1.562 56.670 58.100 0.219 0.000 1.064 38 Y CB 1.838 40.436 38.460 0.230 0.000 1.207 38 Y HN 0.303 nan 8.280 nan 0.000 0.452 39 Q N 3.703 123.491 119.800 -0.020 0.000 2.325 39 Q HA 0.374 4.714 4.340 -0.000 0.000 0.262 39 Q C -1.268 174.558 176.000 -0.290 0.000 0.968 39 Q CA -0.732 54.782 55.803 -0.483 0.000 0.877 39 Q CB 1.459 29.835 28.738 -0.602 0.000 1.253 39 Q HN 0.849 nan 8.270 nan 0.000 0.448 40 Q N 3.710 123.314 119.800 -0.327 0.000 2.285 40 Q HA 0.278 4.618 4.340 -0.000 0.000 0.269 40 Q C -1.636 174.237 176.000 -0.211 0.000 1.030 40 Q CA -0.654 55.062 55.803 -0.146 0.000 0.788 40 Q CB 1.353 30.111 28.738 0.032 0.000 1.266 40 Q HN 0.776 nan 8.270 nan 0.000 0.438 41 H N 1.137 120.184 119.070 -0.038 0.000 2.511 41 H HA 0.478 5.034 4.556 -0.000 0.000 0.346 41 H C -0.090 175.239 175.328 0.001 0.000 1.128 41 H CA 0.134 56.169 56.048 -0.023 0.000 1.342 41 H CB 1.594 31.339 29.762 -0.028 0.000 1.470 41 H HN 0.799 nan 8.280 nan 0.000 0.546 42 A N 2.255 125.166 122.820 0.153 0.000 2.573 42 A HA 0.305 4.625 4.320 -0.000 0.000 0.250 42 A C 1.553 179.179 177.584 0.069 0.000 1.049 42 A CA 0.781 52.875 52.037 0.095 0.000 0.767 42 A CB -1.141 17.913 19.000 0.091 0.000 0.965 42 A HN 1.154 nan 8.150 nan 0.000 0.514 43 G N 1.563 110.393 108.800 0.049 0.000 2.179 43 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 43 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 43 G C 0.199 175.112 174.900 0.022 0.000 0.977 43 G CA 1.086 46.202 45.100 0.028 0.000 0.641 43 G HN 0.892 nan 8.290 nan 0.000 0.533 44 K N 0.034 120.455 120.400 0.034 0.000 2.306 44 K HA 0.861 5.180 4.320 -0.000 0.000 0.236 44 K C 0.748 177.349 176.600 0.003 0.000 1.013 44 K CA 0.094 56.395 56.287 0.024 0.000 0.857 44 K CB 1.291 33.821 32.500 0.049 0.000 1.214 44 K HN 0.665 nan 8.250 nan 0.000 0.449 45 A N 1.492 124.309 122.820 -0.005 0.000 2.429 45 A HA 0.338 4.658 4.320 -0.000 0.000 0.242 45 A C -2.186 175.391 177.584 -0.011 0.000 1.088 45 A CA -0.600 51.423 52.037 -0.023 0.000 0.784 45 A CB -0.682 18.306 19.000 -0.019 0.000 1.038 45 A HN 0.442 nan 8.150 nan 0.000 0.501 46 P HA 0.407 nan 4.420 nan 0.000 0.281 46 P C -0.947 176.399 177.300 0.076 0.000 1.249 46 P CA -0.465 62.654 63.100 0.032 0.000 0.810 46 P CB 0.776 32.473 31.700 -0.006 0.000 1.008 47 K N 1.174 121.623 120.400 0.082 0.000 2.324 47 K HA 0.436 4.756 4.320 -0.000 0.000 0.253 47 K C -1.361 175.254 176.600 0.025 0.000 0.932 47 K CA -0.859 55.450 56.287 0.037 0.000 0.799 47 K CB 1.395 33.880 32.500 -0.025 0.000 1.154 47 K HN 0.107 nan 8.250 nan 0.000 0.425 48 V N 6.630 126.521 119.914 -0.039 0.000 2.408 48 V HA 0.112 4.232 4.120 -0.000 0.000 0.267 48 V C 1.056 177.059 176.094 -0.152 0.000 1.047 48 V CA -0.199 61.968 62.300 -0.221 0.000 0.937 48 V CB 0.402 32.065 31.823 -0.267 0.000 0.999 48 V HN 0.833 nan 8.190 nan 0.000 0.472 49 I N 3.118 123.594 120.570 -0.156 0.000 3.172 49 I HA 0.394 4.564 4.170 -0.000 0.000 0.278 49 I C 0.446 176.575 176.117 0.019 0.000 1.174 49 I CA 0.780 62.010 61.300 -0.117 0.000 1.445 49 I CB 0.401 38.209 38.000 -0.319 0.000 1.175 49 I HN 0.233 nan 8.210 nan 0.000 0.447 50 I N 1.756 122.375 120.570 0.081 0.000 2.545 50 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 50 I C -1.416 174.848 176.117 0.245 0.000 1.040 50 I CA -0.671 60.753 61.300 0.207 0.000 1.068 50 I CB 1.924 40.111 38.000 0.311 0.000 1.251 50 I HN 0.220 nan 8.210 nan 0.000 0.424 51 Y N 2.420 122.743 120.300 0.038 0.000 2.513 51 Y HA 0.501 5.051 4.550 -0.000 0.000 0.340 51 Y C -0.094 175.845 175.900 0.066 0.000 1.055 51 Y CA -1.559 56.558 58.100 0.028 0.000 1.020 51 Y CB 1.349 39.804 38.460 -0.009 0.000 1.301 51 Y HN 0.738 nan 8.280 nan 0.000 0.453 52 E N 3.162 123.392 120.200 0.051 0.000 2.358 52 E HA -0.213 4.137 4.350 -0.000 0.000 0.246 52 E C 0.367 176.907 176.600 -0.100 0.000 1.127 52 E CA 0.811 57.161 56.400 -0.083 0.000 0.726 52 E CB -1.382 28.165 29.700 -0.255 0.000 1.272 52 E HN 1.190 nan 8.360 nan 0.000 0.390 53 V N -2.714 117.210 119.914 0.018 0.000 0.588 53 V HA -0.479 3.641 4.120 -0.000 0.000 0.092 53 V C 0.994 177.134 176.094 0.077 0.000 1.830 53 V CA 2.446 64.790 62.300 0.074 0.000 3.401 53 V CB -1.461 30.376 31.823 0.024 0.000 0.689 53 V HN 0.638 nan 8.190 nan 0.000 0.712 54 N N 0.500 119.190 118.700 -0.016 0.000 2.433 54 N HA 0.288 5.028 4.740 -0.000 0.000 0.270 54 N C -0.504 174.961 175.510 -0.075 0.000 1.354 54 N CA -0.013 53.024 53.050 -0.021 0.000 0.889 54 N CB 0.746 39.222 38.487 -0.019 0.000 1.285 54 N HN 0.829 nan 8.380 nan 0.000 0.503 55 K N 0.724 121.022 120.400 -0.170 0.000 2.263 55 K HA 0.373 4.693 4.320 -0.000 0.000 0.272 55 K C -0.596 175.935 176.600 -0.116 0.000 1.033 55 K CA -0.435 55.684 56.287 -0.279 0.000 0.884 55 K CB 1.125 33.135 32.500 -0.817 0.000 1.107 55 K HN 0.071 nan 8.250 nan 0.000 0.460 56 R N 4.582 125.100 120.500 0.030 0.000 2.254 56 R HA 0.304 4.644 4.340 -0.000 0.000 0.318 56 R C -1.908 174.524 176.300 0.220 0.000 1.031 56 R CA -1.610 54.574 56.100 0.141 0.000 0.905 56 R CB 0.805 31.171 30.300 0.109 0.000 1.050 56 R HN 0.544 nan 8.270 nan 0.000 0.456 57 P HA 0.109 nan 4.420 nan 0.000 0.323 57 P C -0.703 176.653 177.300 0.094 0.000 1.309 57 P CA -0.551 62.663 63.100 0.191 0.000 0.739 57 P CB 0.403 32.135 31.700 0.054 0.000 1.454 58 S N -0.672 115.056 115.700 0.046 0.000 2.589 58 S HA 0.321 4.791 4.470 -0.000 0.000 0.306 58 S C 1.413 176.032 174.600 0.031 0.000 1.221 58 S CA 1.021 59.240 58.200 0.031 0.000 1.159 58 S CB -1.364 61.841 63.200 0.009 0.000 0.990 58 S HN 0.891 nan 8.310 nan 0.000 0.514 59 G N 2.635 111.461 108.800 0.043 0.000 2.363 59 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.238 59 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.238 59 G C 0.290 175.231 174.900 0.070 0.000 1.062 59 G CA -0.049 45.079 45.100 0.048 0.000 0.629 59 G HN 0.865 nan 8.290 nan 0.000 0.514 60 V N 2.955 122.912 119.914 0.072 0.000 2.790 60 V HA 0.233 4.353 4.120 -0.000 0.000 0.304 60 V C -0.518 175.675 176.094 0.164 0.000 1.142 60 V CA 0.130 62.498 62.300 0.112 0.000 1.282 60 V CB 0.015 31.886 31.823 0.081 0.000 0.877 60 V HN 0.362 nan 8.190 nan 0.000 0.504 61 P HA 0.109 nan 4.420 nan 0.000 0.285 61 P C 0.193 177.587 177.300 0.155 0.000 1.282 61 P CA -0.140 63.076 63.100 0.193 0.000 0.778 61 P CB 0.378 32.212 31.700 0.224 0.000 1.222 62 D N -0.936 119.496 120.400 0.054 0.000 2.398 62 D HA 0.036 4.676 4.640 -0.000 0.000 0.210 62 D C 1.056 177.325 176.300 -0.052 0.000 1.094 62 D CA 0.296 54.308 54.000 0.020 0.000 0.839 62 D CB 0.077 40.879 40.800 0.003 0.000 0.963 62 D HN 0.402 nan 8.370 nan 0.000 0.506 63 R N -0.061 120.341 120.500 -0.163 0.000 2.310 63 R HA 0.198 4.538 4.340 -0.000 0.000 0.202 63 R C -0.065 175.966 176.300 -0.448 0.000 0.933 63 R CA 0.043 55.955 56.100 -0.313 0.000 1.054 63 R CB -0.246 29.826 30.300 -0.381 0.000 0.985 63 R HN -0.098 nan 8.270 nan 0.000 0.489 64 F N 1.603 121.527 119.950 -0.043 0.000 2.427 64 F HA 0.449 4.976 4.527 -0.000 0.000 0.346 64 F C 0.227 175.984 175.800 -0.071 0.000 1.120 64 F CA -0.726 57.234 58.000 -0.066 0.000 1.033 64 F CB 1.899 40.884 39.000 -0.025 0.000 1.126 64 F HN -0.006 nan 8.300 nan 0.000 0.462 65 S N 1.177 116.912 115.700 0.057 0.000 2.542 65 S HA 0.852 5.322 4.470 -0.000 0.000 0.276 65 S C -0.871 173.690 174.600 -0.065 0.000 1.148 65 S CA -0.837 57.362 58.200 -0.001 0.000 0.886 65 S CB 1.377 64.561 63.200 -0.027 0.000 1.109 65 S HN 0.958 nan 8.310 nan 0.000 0.458 66 G N 0.456 109.228 108.800 -0.046 0.000 2.569 66 G HA2 0.841 4.801 3.960 -0.000 0.000 0.300 66 G HA3 0.841 4.801 3.960 -0.000 0.000 0.300 66 G C -0.688 174.223 174.900 0.018 0.000 1.269 66 G CA -0.426 44.646 45.100 -0.047 0.000 0.959 66 G HN 1.786 nan 8.290 nan 0.000 0.478 67 S N -0.452 115.281 115.700 0.055 0.000 2.596 67 S HA 0.770 5.240 4.470 -0.000 0.000 0.270 67 S C -1.361 173.301 174.600 0.103 0.000 1.155 67 S CA -0.911 57.323 58.200 0.056 0.000 0.827 67 S CB 2.526 65.738 63.200 0.021 0.000 1.130 67 S HN 0.671 nan 8.310 nan 0.000 0.467 68 K N 0.304 120.748 120.400 0.074 0.000 2.426 68 K HA 0.623 4.943 4.320 -0.000 0.000 0.251 68 K C 0.273 176.902 176.600 0.049 0.000 0.941 68 K CA -0.319 56.016 56.287 0.081 0.000 0.808 68 K CB 2.264 34.809 32.500 0.076 0.000 1.265 68 K HN 0.867 nan 8.250 nan 0.000 0.432 69 S N 1.241 116.970 115.700 0.048 0.000 3.037 69 S HA 0.331 4.801 4.470 -0.000 0.000 0.173 69 S C 1.158 175.772 174.600 0.023 0.000 0.681 69 S CA 0.346 58.564 58.200 0.030 0.000 0.807 69 S CB -0.034 63.183 63.200 0.029 0.000 0.789 69 S HN 0.653 nan 8.310 nan 0.000 0.637 70 G N 1.305 110.120 108.800 0.025 0.000 2.601 70 G HA2 0.246 4.206 3.960 -0.000 0.000 0.214 70 G HA3 0.246 4.206 3.960 -0.000 0.000 0.214 70 G C 0.605 175.518 174.900 0.022 0.000 2.067 70 G CA -0.040 45.070 45.100 0.016 0.000 0.774 70 G HN 0.461 nan 8.290 nan 0.000 0.729 71 N N 0.642 119.357 118.700 0.024 0.000 2.398 71 N HA 0.112 4.852 4.740 -0.000 0.000 0.188 71 N C 0.419 175.955 175.510 0.044 0.000 1.122 71 N CA 0.644 53.711 53.050 0.028 0.000 0.866 71 N CB 0.464 38.963 38.487 0.019 0.000 0.970 71 N HN 0.469 nan 8.380 nan 0.000 0.462 72 T N -2.134 112.453 114.554 0.055 0.000 2.841 72 T HA 0.796 5.146 4.350 -0.000 0.000 0.283 72 T C -0.530 174.238 174.700 0.112 0.000 1.000 72 T CA -0.952 61.197 62.100 0.081 0.000 0.977 72 T CB 2.387 71.303 68.868 0.079 0.000 0.979 72 T HN 0.022 nan 8.240 nan 0.000 0.446 73 A N 2.471 125.389 122.820 0.164 0.000 2.325 73 A HA 0.883 5.203 4.320 -0.000 0.000 0.333 73 A C 0.258 178.102 177.584 0.434 0.000 1.155 73 A CA -0.608 51.594 52.037 0.275 0.000 0.814 73 A CB 1.147 20.303 19.000 0.260 0.000 1.206 73 A HN 1.682 nan 8.150 nan 0.000 0.482 74 S N 1.736 117.661 115.700 0.375 0.000 2.564 74 S HA 0.720 5.190 4.470 -0.000 0.000 0.274 74 S C -1.289 173.223 174.600 -0.147 0.000 1.124 74 S CA -0.653 57.651 58.200 0.172 0.000 0.869 74 S CB 1.713 64.957 63.200 0.073 0.000 1.105 74 S HN 1.469 nan 8.310 nan 0.000 0.472 75 L N 2.759 123.659 121.223 -0.538 0.000 2.406 75 L HA 0.653 4.993 4.340 -0.000 0.000 0.272 75 L C -1.289 175.344 176.870 -0.396 0.000 0.980 75 L CA -0.022 54.391 54.840 -0.712 0.000 0.831 75 L CB 1.430 42.538 42.059 -1.584 0.000 1.253 75 L HN 1.000 nan 8.230 nan 0.000 0.406 76 T N 4.295 118.698 114.554 -0.251 0.000 2.771 76 T HA 0.543 4.893 4.350 -0.000 0.000 0.281 76 T C -0.147 174.443 174.700 -0.183 0.000 0.982 76 T CA -0.431 61.556 62.100 -0.187 0.000 0.978 76 T CB 2.020 70.805 68.868 -0.137 0.000 0.930 76 T HN 0.379 nan 8.240 nan 0.000 0.447 77 V N 4.099 123.880 119.914 -0.221 0.000 2.289 77 V HA 0.362 4.482 4.120 -0.000 0.000 0.272 77 V C 0.121 176.037 176.094 -0.296 0.000 1.026 77 V CA -0.651 61.444 62.300 -0.342 0.000 0.807 77 V CB 0.702 32.375 31.823 -0.251 0.000 1.044 77 V HN 1.091 nan 8.190 nan 0.000 0.443 78 S N 2.261 117.782 115.700 -0.297 0.000 2.690 78 S HA 0.747 5.217 4.470 -0.000 0.000 0.291 78 S C 0.931 175.409 174.600 -0.204 0.000 1.138 78 S CA -0.166 57.912 58.200 -0.204 0.000 1.013 78 S CB 1.636 64.745 63.200 -0.152 0.000 1.053 78 S HN 1.714 nan 8.310 nan 0.000 0.539 79 G N 0.732 109.448 108.800 -0.140 0.000 2.359 79 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.298 79 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.298 79 G C -0.125 174.701 174.900 -0.123 0.000 1.030 79 G CA -0.217 44.815 45.100 -0.112 0.000 1.149 79 G HN 0.727 nan 8.290 nan 0.000 0.512 80 L N -0.658 120.496 121.223 -0.115 0.000 2.628 80 L HA 0.044 4.384 4.340 -0.000 0.000 0.292 80 L C 1.001 177.835 176.870 -0.059 0.000 1.250 80 L CA 0.623 55.408 54.840 -0.092 0.000 0.892 80 L CB 0.413 42.432 42.059 -0.066 0.000 1.138 80 L HN 0.496 nan 8.230 nan 0.000 0.502 81 Q N 1.132 120.911 119.800 -0.035 0.000 2.333 81 Q HA 0.479 4.819 4.340 -0.000 0.000 0.266 81 Q C 0.510 176.522 176.000 0.019 0.000 1.053 81 Q CA 0.182 55.980 55.803 -0.008 0.000 0.890 81 Q CB 1.742 30.488 28.738 0.013 0.000 1.337 81 Q HN 0.608 nan 8.270 nan 0.000 0.474 82 A N 0.513 123.336 122.820 0.005 0.000 1.970 82 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 82 A C 0.965 178.576 177.584 0.044 0.000 1.170 82 A CA 1.203 53.235 52.037 -0.008 0.000 0.645 82 A CB -0.240 18.725 19.000 -0.058 0.000 0.816 82 A HN 0.701 nan 8.150 nan 0.000 0.447 83 E N 0.455 120.699 120.200 0.074 0.000 2.502 83 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 83 E C -0.094 176.716 176.600 0.349 0.000 1.062 83 E CA 0.501 56.983 56.400 0.137 0.000 0.867 83 E CB -0.270 29.483 29.700 0.088 0.000 0.888 83 E HN 0.518 nan 8.360 nan 0.000 0.510 84 D N 1.656 122.246 120.400 0.317 0.000 2.363 84 D HA -0.064 4.576 4.640 -0.000 0.000 0.220 84 D C 0.359 176.930 176.300 0.451 0.000 0.994 84 D CA 0.370 54.636 54.000 0.444 0.000 0.890 84 D CB -0.081 40.908 40.800 0.314 0.000 0.906 84 D HN 0.307 nan 8.370 nan 0.000 0.530 85 E N 0.630 121.036 120.200 0.343 0.000 2.081 85 E HA 0.339 4.689 4.350 -0.000 0.000 0.270 85 E C -0.465 176.339 176.600 0.341 0.000 1.180 85 E CA -0.377 56.202 56.400 0.297 0.000 0.926 85 E CB 0.183 30.010 29.700 0.212 0.000 1.035 85 E HN 0.136 nan 8.360 nan 0.000 0.418 86 A N 4.374 127.373 122.820 0.298 0.000 2.791 86 A HA 0.416 4.736 4.320 -0.000 0.000 0.309 86 A C -1.475 176.155 177.584 0.075 0.000 1.200 86 A CA -0.866 51.194 52.037 0.039 0.000 0.635 86 A CB 1.184 19.846 19.000 -0.563 0.000 1.393 86 A HN 0.521 nan 8.150 nan 0.000 0.557 87 D N 0.241 120.576 120.400 -0.109 0.000 2.308 87 D HA 0.589 5.229 4.640 -0.000 0.000 0.242 87 D C -1.828 174.323 176.300 -0.248 0.000 1.059 87 D CA 0.490 54.447 54.000 -0.072 0.000 0.830 87 D CB 1.210 41.992 40.800 -0.031 0.000 1.161 87 D HN 0.318 nan 8.370 nan 0.000 0.494 88 Y N 1.662 121.856 120.300 -0.177 0.000 2.328 88 Y HA 0.335 4.885 4.550 -0.000 0.000 0.333 88 Y C -0.409 175.452 175.900 -0.066 0.000 0.958 88 Y CA -0.793 57.311 58.100 0.006 0.000 1.167 88 Y CB 0.833 39.368 38.460 0.125 0.000 1.151 88 Y HN 0.229 nan 8.280 nan 0.000 0.470 89 Y N 1.889 122.442 120.300 0.422 0.000 2.446 89 Y HA 0.603 5.153 4.550 -0.000 0.000 0.338 89 Y C 0.356 176.474 175.900 0.363 0.000 1.055 89 Y CA -1.206 57.110 58.100 0.359 0.000 1.101 89 Y CB 1.500 40.143 38.460 0.305 0.000 1.221 89 Y HN 0.735 nan 8.280 nan 0.000 0.460 90 c N 0.661 119.354 118.600 0.154 0.000 2.562 90 c HA 0.978 5.548 4.570 -0.000 0.000 0.332 90 c C -0.283 173.675 174.090 -0.221 0.000 1.201 90 c CA -0.676 55.361 56.329 -0.488 0.000 1.803 90 c CB 0.861 42.596 42.510 -1.292 0.000 2.328 90 c HN 0.966 nan 8.230 nan 0.000 0.500 91 S N 1.218 116.696 115.700 -0.369 0.000 2.547 91 S HA 0.763 5.233 4.470 -0.000 0.000 0.270 91 S C -1.080 173.394 174.600 -0.211 0.000 1.150 91 S CA -0.120 57.770 58.200 -0.516 0.000 0.850 91 S CB 1.411 63.857 63.200 -1.257 0.000 1.118 91 S HN 1.999 nan 8.310 nan 0.000 0.461 92 S N 0.942 116.592 115.700 -0.083 0.000 2.546 92 S HA 0.607 5.077 4.470 -0.000 0.000 0.274 92 S C -1.375 173.273 174.600 0.079 0.000 1.121 92 S CA -0.590 57.662 58.200 0.087 0.000 0.887 92 S CB 1.042 64.270 63.200 0.048 0.000 1.094 92 S HN 0.898 nan 8.310 nan 0.000 0.474 93 Y N 3.042 123.269 120.300 -0.123 0.000 2.457 93 Y HA 0.309 4.859 4.550 -0.000 0.000 0.341 93 Y C 1.105 176.673 175.900 -0.554 0.000 1.240 93 Y CA 0.372 58.006 58.100 -0.778 0.000 1.437 93 Y CB 0.596 38.621 38.460 -0.725 0.000 1.328 93 Y HN 0.833 nan 8.280 nan 0.000 0.588 94 E N 2.809 122.220 120.200 -1.316 0.000 3.085 94 E HA 0.434 4.784 4.350 -0.000 0.000 0.179 94 E C 0.320 176.379 176.600 -0.902 0.000 0.951 94 E CA -0.052 55.901 56.400 -0.744 0.000 1.326 94 E CB -0.376 29.117 29.700 -0.345 0.000 1.043 94 E HN 0.960 nan 8.360 nan 0.000 0.457 95 G N 0.842 108.506 108.800 -1.893 0.000 2.787 95 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.685 95 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.685 95 G C 0.388 174.952 174.900 -0.561 0.000 1.437 95 G CA -0.366 44.107 45.100 -1.045 0.000 0.872 95 G HN 0.645 nan 8.290 nan 0.000 0.566 96 S N -0.127 115.444 115.700 -0.215 0.000 3.635 96 S HA -0.187 4.283 4.470 -0.000 0.000 0.328 96 S C 1.002 175.568 174.600 -0.057 0.000 1.135 96 S CA 1.938 60.082 58.200 -0.092 0.000 0.942 96 S CB -1.070 62.074 63.200 -0.093 0.000 0.930 96 S HN 2.141 nan 8.310 nan 0.000 0.512 97 D N -1.172 119.240 120.400 0.020 0.000 2.911 97 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 97 D C -0.064 176.284 176.300 0.081 0.000 1.041 97 D CA 1.391 55.460 54.000 0.116 0.000 1.013 97 D CB -1.388 39.455 40.800 0.072 0.000 1.093 97 D HN 0.661 nan 8.370 nan 0.000 0.431 98 N N 0.088 118.705 118.700 -0.139 0.000 2.513 98 N HA 0.498 5.238 4.740 -0.000 0.000 0.274 98 N C -0.214 174.951 175.510 -0.575 0.000 1.189 98 N CA 0.340 53.273 53.050 -0.194 0.000 0.975 98 N CB 0.439 38.806 38.487 -0.201 0.000 1.157 98 N HN -0.003 nan 8.380 nan 0.000 0.465 99 F N -0.280 119.668 119.950 -0.004 0.000 2.556 99 F HA 0.377 4.904 4.527 -0.000 0.000 0.314 99 F C 0.088 175.895 175.800 0.010 0.000 1.106 99 F CA -0.986 57.002 58.000 -0.020 0.000 0.911 99 F CB 1.779 40.778 39.000 -0.001 0.000 1.190 99 F HN 0.022 nan 8.300 nan 0.000 0.448 100 V N 4.432 124.393 119.914 0.079 0.000 2.513 100 V HA 0.598 4.718 4.120 -0.000 0.000 0.299 100 V C -1.395 174.716 176.094 0.028 0.000 1.035 100 V CA -0.664 61.682 62.300 0.078 0.000 0.889 100 V CB 1.557 33.382 31.823 0.003 0.000 0.988 100 V HN 0.611 nan 8.190 nan 0.000 0.440 101 F N 3.437 123.408 119.950 0.035 0.000 2.538 101 F HA 0.787 5.314 4.527 -0.000 0.000 0.325 101 F C 0.938 176.766 175.800 0.047 0.000 1.066 101 F CA 0.016 58.034 58.000 0.029 0.000 0.946 101 F CB 2.095 41.077 39.000 -0.031 0.000 1.199 101 F HN 0.653 nan 8.300 nan 0.000 0.473 102 G N 0.588 109.536 108.800 0.246 0.000 2.507 102 G HA2 0.450 4.410 3.960 -0.000 0.000 0.271 102 G HA3 0.450 4.410 3.960 -0.000 0.000 0.271 102 G C -0.138 174.923 174.900 0.267 0.000 1.189 102 G CA -0.403 44.801 45.100 0.174 0.000 0.859 102 G HN 0.723 nan 8.290 nan 0.000 0.542 103 T N -1.056 113.609 114.554 0.185 0.000 2.616 103 T HA 0.453 4.803 4.350 -0.000 0.000 0.327 103 T C 1.031 175.849 174.700 0.196 0.000 1.049 103 T CA 0.166 62.379 62.100 0.188 0.000 1.022 103 T CB 0.651 69.590 68.868 0.119 0.000 1.009 103 T HN 0.807 nan 8.240 nan 0.000 0.535 104 G N -1.071 107.801 108.800 0.120 0.000 2.531 104 G HA2 0.561 4.521 3.960 -0.000 0.000 0.313 104 G HA3 0.561 4.521 3.960 -0.000 0.000 0.313 104 G C -0.939 173.878 174.900 -0.138 0.000 1.238 104 G CA -0.793 44.121 45.100 -0.310 0.000 0.994 104 G HN 0.852 nan 8.290 nan 0.000 0.493 105 T N 0.672 115.121 114.554 -0.175 0.000 2.937 105 T HA 0.369 4.719 4.350 -0.000 0.000 0.297 105 T C -0.618 174.116 174.700 0.057 0.000 0.991 105 T CA -0.581 61.525 62.100 0.010 0.000 0.990 105 T CB 1.548 70.476 68.868 0.100 0.000 0.991 105 T HN 0.300 nan 8.240 nan 0.000 0.440 106 K N 3.490 123.928 120.400 0.063 0.000 2.281 106 K HA 0.482 4.802 4.320 -0.000 0.000 0.272 106 K C -0.573 176.092 176.600 0.108 0.000 1.048 106 K CA -0.500 55.850 56.287 0.105 0.000 0.898 106 K CB 1.155 33.703 32.500 0.080 0.000 1.128 106 K HN 0.541 nan 8.250 nan 0.000 0.460 107 V N 2.728 122.736 119.914 0.158 0.000 2.370 107 V HA 0.437 4.557 4.120 -0.000 0.000 0.283 107 V C -0.216 175.957 176.094 0.132 0.000 1.023 107 V CA -0.377 61.975 62.300 0.087 0.000 0.857 107 V CB 1.240 33.038 31.823 -0.041 0.000 0.985 107 V HN 0.785 nan 8.190 nan 0.000 0.443 108 T N 4.680 119.291 114.554 0.095 0.000 2.767 108 T HA 0.638 4.987 4.350 -0.000 0.000 0.288 108 T C -0.420 174.328 174.700 0.080 0.000 0.963 108 T CA -0.475 61.687 62.100 0.103 0.000 1.019 108 T CB 1.078 70.002 68.868 0.094 0.000 0.923 108 T HN 0.856 nan 8.240 nan 0.000 0.468 109 V N 5.912 125.879 119.914 0.087 0.000 2.370 109 V HA 0.398 4.518 4.120 -0.000 0.000 0.279 109 V C -0.108 176.019 176.094 0.055 0.000 1.029 109 V CA -0.972 61.359 62.300 0.051 0.000 0.870 109 V CB 0.778 32.623 31.823 0.038 0.000 0.984 109 V HN 0.760 nan 8.190 nan 0.000 0.451 110 L N 3.304 124.551 121.223 0.041 0.000 2.421 110 L HA 0.689 5.029 4.340 -0.000 0.000 0.263 110 L C 1.286 178.173 176.870 0.029 0.000 1.122 110 L CA 0.817 55.686 54.840 0.048 0.000 0.804 110 L CB 0.651 42.732 42.059 0.038 0.000 1.150 110 L HN 0.942 nan 8.230 nan 0.000 0.457 111 G N 1.380 110.208 108.800 0.047 0.000 2.273 111 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.280 111 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.280 111 G C 0.299 175.202 174.900 0.006 0.000 1.047 111 G CA 0.030 45.150 45.100 0.034 0.000 0.869 111 G HN 0.595 nan 8.290 nan 0.000 0.502 112 Q N 0.394 120.183 119.800 -0.019 0.000 2.288 112 Q HA 0.431 4.771 4.340 -0.000 0.000 0.254 112 Q C -1.701 174.246 176.000 -0.089 0.000 0.932 112 Q CA -1.552 54.143 55.803 -0.180 0.000 0.902 112 Q CB 1.172 29.588 28.738 -0.536 0.000 1.203 112 Q HN 0.303 nan 8.270 nan 0.000 0.415 113 P HA 0.001 nan 4.420 nan 0.000 0.269 113 P C -1.096 176.290 177.300 0.143 0.000 1.209 113 P CA 0.087 63.204 63.100 0.029 0.000 0.776 113 P CB 0.676 32.381 31.700 0.008 0.000 0.876 114 K N 1.018 121.548 120.400 0.218 0.000 2.144 114 K HA 0.648 4.968 4.320 -0.000 0.000 0.270 114 K C -0.251 176.500 176.600 0.253 0.000 1.005 114 K CA -0.552 55.927 56.287 0.320 0.000 0.932 114 K CB 1.058 33.704 32.500 0.243 0.000 1.021 114 K HN 0.529 nan 8.250 nan 0.000 0.462 115 A N 3.003 126.020 122.820 0.327 0.000 2.402 115 A HA 0.338 4.658 4.320 -0.000 0.000 0.291 115 A C -1.052 176.674 177.584 0.237 0.000 1.051 115 A CA -0.979 51.196 52.037 0.230 0.000 0.716 115 A CB 0.572 19.692 19.000 0.200 0.000 1.223 115 A HN 0.865 nan 8.150 nan 0.000 0.425 116 N N 2.709 121.528 118.700 0.199 0.000 2.467 116 N HA 0.529 5.269 4.740 -0.000 0.000 0.262 116 N C -2.544 172.995 175.510 0.047 0.000 1.234 116 N CA -1.002 52.149 53.050 0.169 0.000 0.952 116 N CB 0.776 39.390 38.487 0.211 0.000 1.158 116 N HN 0.428 nan 8.380 nan 0.000 0.463 117 P HA 0.116 nan 4.420 nan 0.000 0.274 117 P C -0.820 176.469 177.300 -0.019 0.000 1.246 117 P CA -0.216 62.857 63.100 -0.045 0.000 0.795 117 P CB 0.578 32.077 31.700 -0.335 0.000 1.006 118 T N 0.899 115.464 114.554 0.018 0.000 2.801 118 T HA 0.344 4.694 4.350 -0.000 0.000 0.306 118 T C -0.029 174.667 174.700 -0.008 0.000 1.020 118 T CA -0.439 61.667 62.100 0.009 0.000 0.948 118 T CB 0.129 69.018 68.868 0.035 0.000 0.962 118 T HN 0.301 nan 8.240 nan 0.000 0.465 119 V N 3.475 123.362 119.914 -0.045 0.000 2.743 119 V HA 0.868 4.988 4.120 -0.000 0.000 0.301 119 V C -0.442 175.614 176.094 -0.063 0.000 1.057 119 V CA -0.114 62.150 62.300 -0.060 0.000 1.006 119 V CB 1.644 33.404 31.823 -0.104 0.000 1.024 119 V HN 0.816 nan 8.190 nan 0.000 0.473 120 T N 7.039 121.558 114.554 -0.057 0.000 3.355 120 T HA 0.381 4.731 4.350 -0.000 0.000 0.324 120 T C -1.044 173.555 174.700 -0.168 0.000 0.932 120 T CA -0.235 61.759 62.100 -0.175 0.000 1.032 120 T CB 0.882 69.632 68.868 -0.197 0.000 1.027 120 T HN 0.767 nan 8.240 nan 0.000 0.456 121 L N 3.927 125.025 121.223 -0.209 0.000 2.312 121 L HA 0.735 5.075 4.340 -0.000 0.000 0.281 121 L C -1.432 175.332 176.870 -0.176 0.000 1.070 121 L CA -0.750 54.068 54.840 -0.036 0.000 0.805 121 L CB 0.020 42.082 42.059 0.006 0.000 1.174 121 L HN 0.519 nan 8.230 nan 0.000 0.434 122 F N 5.868 125.848 119.950 0.050 0.000 2.499 122 F HA 0.552 5.079 4.527 -0.000 0.000 0.333 122 F C -2.018 173.755 175.800 -0.045 0.000 1.138 122 F CA -2.163 55.844 58.000 0.012 0.000 0.945 122 F CB 1.099 40.097 39.000 -0.002 0.000 1.181 122 F HN 0.400 nan 8.300 nan 0.000 0.435 123 P HA 0.248 nan 4.420 nan 0.000 0.274 123 P C -2.694 174.468 177.300 -0.231 0.000 1.246 123 P CA -1.596 61.412 63.100 -0.152 0.000 0.795 123 P CB 0.263 31.994 31.700 0.052 0.000 1.006 124 P HA 0.025 nan 4.420 nan 0.000 0.267 124 P C 0.203 177.386 177.300 -0.196 0.000 1.200 124 P CA 0.227 63.082 63.100 -0.409 0.000 0.772 124 P CB 0.032 31.359 31.700 -0.622 0.000 0.855 125 S N 0.534 116.156 115.700 -0.129 0.000 2.632 125 S HA 0.185 4.655 4.470 -0.000 0.000 0.267 125 S C 1.250 175.829 174.600 -0.035 0.000 1.276 125 S CA -0.329 57.837 58.200 -0.056 0.000 0.998 125 S CB 0.293 63.461 63.200 -0.053 0.000 0.953 125 S HN 0.397 nan 8.310 nan 0.000 0.547 126 S N 1.268 116.968 115.700 -0.001 0.000 2.355 126 S HA -0.118 4.352 4.470 -0.000 0.000 0.222 126 S C 1.647 176.249 174.600 0.003 0.000 1.031 126 S CA 1.337 59.548 58.200 0.019 0.000 0.993 126 S CB -0.711 62.505 63.200 0.027 0.000 0.859 126 S HN 0.816 nan 8.310 nan 0.000 0.453 127 E N 1.799 121.993 120.200 -0.009 0.000 2.070 127 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 127 E C 2.166 178.749 176.600 -0.028 0.000 1.004 127 E CA 1.656 58.045 56.400 -0.018 0.000 0.805 127 E CB -0.294 29.391 29.700 -0.025 0.000 0.744 127 E HN 0.874 nan 8.360 nan 0.000 0.451 128 E N 0.435 120.607 120.200 -0.046 0.000 2.371 128 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 128 E C 1.867 178.441 176.600 -0.043 0.000 1.012 128 E CA 0.317 56.683 56.400 -0.058 0.000 0.860 128 E CB -0.125 29.521 29.700 -0.089 0.000 0.811 128 E HN 0.247 nan 8.360 nan 0.000 0.502 129 L N 0.587 121.793 121.223 -0.028 0.000 2.313 129 L HA -0.047 4.293 4.340 -0.000 0.000 0.214 129 L C 2.397 179.276 176.870 0.015 0.000 1.119 129 L CA 0.782 55.623 54.840 0.002 0.000 0.809 129 L CB -0.057 42.019 42.059 0.028 0.000 0.933 129 L HN 0.217 nan 8.230 nan 0.000 0.449 130 Q N -0.692 119.112 119.800 0.007 0.000 2.369 130 Q HA -0.056 4.284 4.340 -0.000 0.000 0.206 130 Q C 1.889 177.890 176.000 0.002 0.000 0.963 130 Q CA 1.033 56.842 55.803 0.009 0.000 0.894 130 Q CB 0.127 28.869 28.738 0.007 0.000 0.965 130 Q HN 0.499 nan 8.270 nan 0.000 0.475 131 A N 0.197 123.014 122.820 -0.007 0.000 2.308 131 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 131 A C 0.460 178.039 177.584 -0.007 0.000 1.216 131 A CA 0.376 52.407 52.037 -0.011 0.000 0.864 131 A CB 0.124 19.111 19.000 -0.021 0.000 0.902 131 A HN 0.491 nan 8.150 nan 0.000 0.499 132 N N -1.438 117.262 118.700 -0.001 0.000 2.989 132 N HA -0.104 4.636 4.740 -0.000 0.000 0.247 132 N C -0.823 174.687 175.510 -0.000 0.000 1.119 132 N CA 0.771 53.826 53.050 0.008 0.000 0.755 132 N CB -0.743 37.749 38.487 0.008 0.000 1.100 132 N HN 0.336 nan 8.380 nan 0.000 0.550 133 K N -0.049 120.340 120.400 -0.018 0.000 2.409 133 K HA 0.948 5.268 4.320 -0.000 0.000 0.252 133 K C -0.913 175.647 176.600 -0.067 0.000 1.036 133 K CA -0.378 55.885 56.287 -0.040 0.000 0.871 133 K CB 1.644 34.106 32.500 -0.063 0.000 1.374 133 K HN 0.249 nan 8.250 nan 0.000 0.459 134 A N 0.697 123.453 122.820 -0.107 0.000 2.541 134 A HA 0.502 4.822 4.320 -0.000 0.000 0.285 134 A C -1.210 176.231 177.584 -0.239 0.000 1.058 134 A CA -0.563 51.351 52.037 -0.205 0.000 0.886 134 A CB 0.716 19.597 19.000 -0.199 0.000 1.411 134 A HN 0.450 nan 8.150 nan 0.000 0.403 135 T N 2.666 117.066 114.554 -0.257 0.000 2.807 135 T HA 0.628 4.978 4.350 -0.000 0.000 0.279 135 T C -0.556 173.989 174.700 -0.260 0.000 0.993 135 T CA -0.333 61.629 62.100 -0.230 0.000 0.970 135 T CB 1.119 69.865 68.868 -0.203 0.000 0.950 135 T HN 0.406 nan 8.240 nan 0.000 0.441 136 L N 3.080 124.152 121.223 -0.252 0.000 2.322 136 L HA 0.658 4.998 4.340 -0.000 0.000 0.279 136 L C -0.389 176.558 176.870 0.129 0.000 1.036 136 L CA -0.508 54.259 54.840 -0.122 0.000 0.807 136 L CB 1.728 43.691 42.059 -0.160 0.000 1.226 136 L HN 0.413 nan 8.230 nan 0.000 0.433 137 V N 1.427 121.494 119.914 0.254 0.000 2.555 137 V HA 0.356 4.476 4.120 -0.000 0.000 0.302 137 V C -0.678 175.709 176.094 0.487 0.000 1.038 137 V CA -0.727 61.780 62.300 0.345 0.000 0.887 137 V CB 1.907 33.778 31.823 0.081 0.000 0.991 137 V HN 0.848 nan 8.190 nan 0.000 0.434 138 c N 6.874 125.740 118.600 0.444 0.000 2.258 138 c HA 0.499 5.069 4.570 -0.000 0.000 0.321 138 c C -0.183 174.035 174.090 0.212 0.000 1.168 138 c CA -0.644 55.821 56.329 0.225 0.000 1.531 138 c CB -0.749 41.706 42.510 -0.091 0.000 2.095 138 c HN 0.862 nan 8.230 nan 0.000 0.449 139 L N 7.934 129.320 121.223 0.272 0.000 2.260 139 L HA 0.541 4.881 4.340 -0.000 0.000 0.289 139 L C -0.530 176.424 176.870 0.139 0.000 1.057 139 L CA 0.159 55.141 54.840 0.237 0.000 0.811 139 L CB 0.751 43.044 42.059 0.391 0.000 1.184 139 L HN 0.644 nan 8.230 nan 0.000 0.429 140 I N 4.590 125.224 120.570 0.107 0.000 2.354 140 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 140 I C 0.124 176.366 176.117 0.209 0.000 1.007 140 I CA -0.230 61.093 61.300 0.038 0.000 1.167 140 I CB 1.556 39.475 38.000 -0.135 0.000 1.320 140 I HN 0.551 nan 8.210 nan 0.000 0.458 141 S N 2.812 118.647 115.700 0.225 0.000 2.661 141 S HA 0.480 4.950 4.470 -0.000 0.000 0.285 141 S C -0.415 174.374 174.600 0.316 0.000 1.138 141 S CA -0.737 57.643 58.200 0.301 0.000 0.855 141 S CB 1.977 65.278 63.200 0.167 0.000 1.136 141 S HN 0.661 nan 8.310 nan 0.000 0.484 142 D N 0.494 121.021 120.400 0.211 0.000 2.697 142 D HA -0.135 4.504 4.640 -0.000 0.000 0.235 142 D C -0.546 175.877 176.300 0.206 0.000 1.167 142 D CA 1.433 55.517 54.000 0.140 0.000 0.656 142 D CB -1.618 39.240 40.800 0.097 0.000 1.025 142 D HN 0.589 nan 8.370 nan 0.000 0.419 143 F N -1.037 118.928 119.950 0.025 0.000 2.546 143 F HA 0.746 5.273 4.527 -0.000 0.000 0.320 143 F C -0.986 174.887 175.800 0.122 0.000 1.076 143 F CA -1.464 56.474 58.000 -0.103 0.000 0.928 143 F CB 1.598 40.351 39.000 -0.412 0.000 1.189 143 F HN -0.098 nan 8.300 nan 0.000 0.465 144 Y N 2.987 123.314 120.300 0.046 0.000 2.442 144 Y HA 0.541 5.091 4.550 -0.000 0.000 0.330 144 Y C -2.906 173.197 175.900 0.338 0.000 1.100 144 Y CA -2.380 55.807 58.100 0.144 0.000 1.034 144 Y CB 2.454 40.988 38.460 0.123 0.000 1.285 144 Y HN 0.465 nan 8.280 nan 0.000 0.440 145 P HA 0.141 nan 4.420 nan 0.000 0.278 145 P C -0.163 176.793 177.300 -0.574 0.000 1.270 145 P CA 0.311 62.726 63.100 -1.142 0.000 0.800 145 P CB 0.605 31.969 31.700 -0.560 0.000 1.142 146 G N -0.961 107.283 108.800 -0.926 0.000 3.939 146 G HA2 0.501 4.460 3.960 -0.000 0.000 0.268 146 G HA3 0.501 4.460 3.960 -0.000 0.000 0.268 146 G C -0.557 174.101 174.900 -0.403 0.000 1.172 146 G CA 0.010 44.390 45.100 -1.200 0.000 1.614 146 G HN 0.591 nan 8.290 nan 0.000 0.639 147 A N 0.314 123.167 122.820 0.054 0.000 2.466 147 A HA 0.696 5.016 4.320 -0.000 0.000 0.284 147 A C -0.509 177.179 177.584 0.174 0.000 1.049 147 A CA -0.444 51.647 52.037 0.091 0.000 0.760 147 A CB 1.150 20.136 19.000 -0.023 0.000 1.274 147 A HN 1.138 nan 8.150 nan 0.000 0.412 148 V N -0.452 119.514 119.914 0.087 0.000 3.155 148 V HA 1.019 5.139 4.120 -0.000 0.000 0.313 148 V C -0.132 175.939 176.094 -0.038 0.000 1.162 148 V CA -0.255 62.015 62.300 -0.050 0.000 1.048 148 V CB 1.644 33.267 31.823 -0.332 0.000 1.092 148 V HN 1.617 nan 8.190 nan 0.000 0.447 149 T N -0.589 113.927 114.554 -0.064 0.000 3.032 149 T HA 0.710 5.060 4.350 -0.000 0.000 0.312 149 T C -0.987 173.672 174.700 -0.069 0.000 1.078 149 T CA -0.127 61.947 62.100 -0.043 0.000 1.028 149 T CB 1.247 70.099 68.868 -0.028 0.000 1.091 149 T HN 2.151 nan 8.240 nan 0.000 0.457 150 V N 1.328 121.209 119.914 -0.055 0.000 2.769 150 V HA 1.018 5.138 4.120 -0.000 0.000 0.312 150 V C -0.734 175.336 176.094 -0.039 0.000 1.061 150 V CA -0.448 61.797 62.300 -0.091 0.000 0.931 150 V CB 1.273 33.023 31.823 -0.122 0.000 1.010 150 V HN 1.644 nan 8.190 nan 0.000 0.433 151 A N 4.501 127.260 122.820 -0.102 0.000 2.475 151 A HA 0.901 5.221 4.320 -0.000 0.000 0.301 151 A C -1.718 175.818 177.584 -0.079 0.000 1.059 151 A CA -0.645 51.390 52.037 -0.004 0.000 0.710 151 A CB 1.373 20.369 19.000 -0.008 0.000 1.288 151 A HN 0.999 nan 8.150 nan 0.000 0.408 152 W N 1.246 122.558 121.300 0.021 0.000 2.639 152 W HA 0.686 5.346 4.660 -0.000 0.000 0.347 152 W C -0.160 176.392 176.519 0.054 0.000 1.067 152 W CA -0.215 57.162 57.345 0.054 0.000 1.218 152 W CB 1.827 31.329 29.460 0.070 0.000 1.393 152 W HN 0.595 nan 8.180 nan 0.000 0.557 153 K N 1.383 121.992 120.400 0.348 0.000 2.581 153 K HA 0.755 5.075 4.320 -0.000 0.000 0.249 153 K C -1.341 175.324 176.600 0.107 0.000 0.966 153 K CA -0.951 55.440 56.287 0.174 0.000 0.811 153 K CB 1.656 34.201 32.500 0.075 0.000 1.223 153 K HN 0.452 nan 8.250 nan 0.000 0.438 154 A N 2.760 125.533 122.820 -0.078 0.000 2.260 154 A HA 0.441 4.761 4.320 -0.000 0.000 0.312 154 A C -0.381 177.037 177.584 -0.276 0.000 1.321 154 A CA -0.104 51.584 52.037 -0.582 0.000 0.928 154 A CB -0.131 18.310 19.000 -0.931 0.000 1.158 154 A HN 0.844 nan 8.150 nan 0.000 0.542 155 D N 1.731 121.994 120.400 -0.228 0.000 2.835 155 D HA -0.176 4.464 4.640 -0.000 0.000 0.230 155 D C 1.177 177.456 176.300 -0.035 0.000 1.130 155 D CA 2.686 56.639 54.000 -0.079 0.000 0.738 155 D CB -1.320 39.472 40.800 -0.012 0.000 1.090 155 D HN 1.843 nan 8.370 nan 0.000 0.433 156 G N -1.338 107.446 108.800 -0.027 0.000 2.189 156 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.267 156 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.267 156 G C 0.455 175.355 174.900 0.000 0.000 0.975 156 G CA 0.713 45.810 45.100 -0.006 0.000 0.644 156 G HN 0.700 nan 8.290 nan 0.000 0.537 157 S N 2.069 117.766 115.700 -0.005 0.000 2.489 157 S HA 0.656 5.125 4.470 -0.000 0.000 0.291 157 S C -2.047 172.566 174.600 0.021 0.000 1.151 157 S CA -1.137 57.069 58.200 0.010 0.000 1.082 157 S CB 2.077 65.285 63.200 0.014 0.000 1.019 157 S HN 0.265 nan 8.310 nan 0.000 0.492 158 P HA 0.209 nan 4.420 nan 0.000 0.275 158 P C -1.221 176.122 177.300 0.072 0.000 1.228 158 P CA -0.319 62.819 63.100 0.063 0.000 0.786 158 P CB 0.661 32.392 31.700 0.052 0.000 0.927 159 V N 4.444 124.427 119.914 0.115 0.000 2.407 159 V HA 0.265 4.385 4.120 -0.000 0.000 0.291 159 V C 1.099 177.248 176.094 0.092 0.000 1.018 159 V CA -0.350 62.014 62.300 0.107 0.000 0.842 159 V CB 1.597 33.521 31.823 0.168 0.000 0.996 159 V HN 0.633 nan 8.190 nan 0.000 0.426 160 K N 2.971 123.397 120.400 0.043 0.000 2.425 160 K HA 0.385 4.705 4.320 -0.000 0.000 0.201 160 K C 0.502 177.091 176.600 -0.017 0.000 1.128 160 K CA 0.427 56.727 56.287 0.023 0.000 1.000 160 K CB 0.742 33.257 32.500 0.025 0.000 0.961 160 K HN 0.580 nan 8.250 nan 0.000 0.555 161 A N 1.300 124.107 122.820 -0.022 0.000 2.409 161 A HA 0.535 4.855 4.320 -0.000 0.000 0.267 161 A C 1.001 178.528 177.584 -0.095 0.000 1.127 161 A CA 0.335 52.346 52.037 -0.043 0.000 0.795 161 A CB -0.470 18.518 19.000 -0.021 0.000 1.061 161 A HN 0.703 nan 8.150 nan 0.000 0.502 162 G N 0.973 109.709 108.800 -0.107 0.000 2.225 162 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.267 162 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.267 162 G C 0.338 175.077 174.900 -0.268 0.000 1.024 162 G CA 0.631 45.642 45.100 -0.148 0.000 0.784 162 G HN 2.319 nan 8.290 nan 0.000 0.507 163 V N -2.559 117.184 119.914 -0.286 0.000 2.439 163 V HA 0.873 4.993 4.120 -0.000 0.000 0.282 163 V C -0.442 175.431 176.094 -0.369 0.000 1.039 163 V CA -1.076 60.974 62.300 -0.417 0.000 0.913 163 V CB 1.978 33.590 31.823 -0.351 0.000 0.983 163 V HN 0.132 nan 8.190 nan 0.000 0.460 164 E N 3.402 123.235 120.200 -0.612 0.000 2.191 164 E HA 0.571 4.920 4.350 -0.000 0.000 0.263 164 E C -0.661 175.726 176.600 -0.355 0.000 0.881 164 E CA -0.320 55.741 56.400 -0.566 0.000 0.757 164 E CB 2.038 31.225 29.700 -0.854 0.000 1.147 164 E HN 0.921 nan 8.360 nan 0.000 0.414 165 T N 1.453 115.939 114.554 -0.113 0.000 2.797 165 T HA 0.378 4.728 4.350 -0.000 0.000 0.279 165 T C 0.206 174.928 174.700 0.037 0.000 0.991 165 T CA -0.542 61.565 62.100 0.012 0.000 0.979 165 T CB 1.717 70.619 68.868 0.056 0.000 0.943 165 T HN 0.165 nan 8.240 nan 0.000 0.444 166 T N 2.633 117.236 114.554 0.082 0.000 2.913 166 T HA 0.320 4.670 4.350 -0.000 0.000 0.287 166 T C 0.082 174.845 174.700 0.106 0.000 1.008 166 T CA -0.620 61.539 62.100 0.098 0.000 1.067 166 T CB 0.371 69.313 68.868 0.125 0.000 0.996 166 T HN 0.339 nan 8.240 nan 0.000 0.513 167 K N 3.490 123.952 120.400 0.105 0.000 2.144 167 K HA 0.353 4.673 4.320 -0.000 0.000 0.270 167 K C -2.242 174.458 176.600 0.167 0.000 1.005 167 K CA -1.796 54.562 56.287 0.118 0.000 0.932 167 K CB 1.016 33.574 32.500 0.097 0.000 1.021 167 K HN 0.428 nan 8.250 nan 0.000 0.462 168 P HA -0.043 nan 4.420 nan 0.000 0.269 168 P C -0.817 176.662 177.300 0.297 0.000 1.211 168 P CA 0.008 63.302 63.100 0.324 0.000 0.781 168 P CB 0.601 32.508 31.700 0.345 0.000 0.877 169 S N 0.400 116.245 115.700 0.243 0.000 2.543 169 S HA 0.320 4.790 4.470 -0.000 0.000 0.271 169 S C -0.953 173.513 174.600 -0.223 0.000 1.148 169 S CA -1.002 57.227 58.200 0.049 0.000 0.914 169 S CB 0.895 64.131 63.200 0.059 0.000 1.096 169 S HN 0.187 nan 8.310 nan 0.000 0.471 170 K N 2.874 123.027 120.400 -0.411 0.000 2.382 170 K HA 0.212 4.532 4.320 -0.000 0.000 0.275 170 K C 0.418 176.827 176.600 -0.319 0.000 1.009 170 K CA -0.119 55.806 56.287 -0.602 0.000 0.970 170 K CB 0.540 32.735 32.500 -0.508 0.000 0.934 170 K HN 0.669 nan 8.250 nan 0.000 0.479 171 Q N 0.152 119.777 119.800 -0.291 0.000 2.239 171 Q HA 0.160 4.500 4.340 -0.000 0.000 0.193 171 Q C 1.154 177.056 176.000 -0.164 0.000 1.004 171 Q CA -0.604 55.098 55.803 -0.169 0.000 1.040 171 Q CB 0.603 29.274 28.738 -0.113 0.000 1.149 171 Q HN 0.477 nan 8.270 nan 0.000 0.535 172 S N 0.649 116.280 115.700 -0.115 0.000 2.465 172 S HA -0.138 4.332 4.470 -0.000 0.000 0.241 172 S C 0.751 175.286 174.600 -0.109 0.000 1.000 172 S CA 1.520 59.656 58.200 -0.106 0.000 0.964 172 S CB -0.582 62.579 63.200 -0.065 0.000 0.763 172 S HN 0.649 nan 8.310 nan 0.000 0.512 173 N N -0.200 118.436 118.700 -0.107 0.000 2.401 173 N HA 0.180 4.920 4.740 -0.000 0.000 0.264 173 N C -1.063 174.376 175.510 -0.118 0.000 1.238 173 N CA -0.410 52.584 53.050 -0.093 0.000 0.889 173 N CB -0.131 38.321 38.487 -0.059 0.000 1.196 173 N HN -0.046 nan 8.380 nan 0.000 0.511 174 N N 1.475 120.074 118.700 -0.167 0.000 2.689 174 N HA -0.204 4.536 4.740 -0.000 0.000 0.263 174 N C -1.260 174.174 175.510 -0.127 0.000 0.987 174 N CA 1.132 54.071 53.050 -0.186 0.000 0.782 174 N CB -0.475 37.937 38.487 -0.124 0.000 0.903 174 N HN 0.557 nan 8.380 nan 0.000 0.547 175 K N 0.343 120.642 120.400 -0.169 0.000 2.444 175 K HA 0.454 4.774 4.320 -0.000 0.000 0.252 175 K C -0.508 175.903 176.600 -0.315 0.000 0.993 175 K CA -0.656 55.603 56.287 -0.046 0.000 0.847 175 K CB 1.347 33.836 32.500 -0.018 0.000 1.340 175 K HN -0.010 nan 8.250 nan 0.000 0.446 176 Y N -0.153 119.786 120.300 -0.603 0.000 2.458 176 Y HA 0.575 5.125 4.550 -0.000 0.000 0.322 176 Y C 0.092 175.696 175.900 -0.493 0.000 1.259 176 Y CA -0.757 56.915 58.100 -0.713 0.000 1.302 176 Y CB 1.682 39.523 38.460 -1.032 0.000 1.314 176 Y HN 0.657 nan 8.280 nan 0.000 0.509 177 A N 0.636 123.487 122.820 0.051 0.000 2.429 177 A HA 0.848 5.168 4.320 -0.000 0.000 0.289 177 A C -1.326 176.437 177.584 0.298 0.000 1.043 177 A CA -0.205 51.987 52.037 0.259 0.000 0.722 177 A CB 0.562 19.641 19.000 0.132 0.000 1.243 177 A HN 0.899 nan 8.150 nan 0.000 0.415 178 A N 1.261 124.310 122.820 0.383 0.000 2.435 178 A HA 1.011 5.331 4.320 -0.000 0.000 0.296 178 A C -0.088 177.609 177.584 0.188 0.000 1.147 178 A CA -0.078 52.119 52.037 0.265 0.000 0.775 178 A CB 1.469 20.636 19.000 0.278 0.000 1.340 178 A HN 2.370 nan 8.150 nan 0.000 0.427 179 S N -0.366 115.431 115.700 0.160 0.000 2.562 179 S HA 0.642 5.112 4.470 -0.000 0.000 0.274 179 S C -0.864 173.854 174.600 0.196 0.000 1.160 179 S CA -0.052 58.249 58.200 0.169 0.000 0.933 179 S CB 1.236 64.533 63.200 0.161 0.000 1.100 179 S HN 1.596 nan 8.310 nan 0.000 0.468 180 S N 2.196 118.043 115.700 0.245 0.000 2.501 180 S HA 0.836 5.306 4.470 -0.000 0.000 0.301 180 S C -1.080 173.804 174.600 0.475 0.000 1.096 180 S CA -0.615 57.779 58.200 0.324 0.000 1.063 180 S CB 0.594 64.038 63.200 0.406 0.000 1.042 180 S HN 1.098 nan 8.310 nan 0.000 0.494 181 Y N 2.485 122.908 120.300 0.204 0.000 2.536 181 Y HA 0.843 5.393 4.550 -0.000 0.000 0.347 181 Y C -1.397 174.284 175.900 -0.366 0.000 1.000 181 Y CA -1.639 56.468 58.100 0.011 0.000 1.051 181 Y CB 1.047 39.482 38.460 -0.041 0.000 1.259 181 Y HN 0.509 nan 8.280 nan 0.000 0.468 182 L N 3.785 124.716 121.223 -0.486 0.000 2.372 182 L HA 0.662 5.002 4.340 -0.000 0.000 0.273 182 L C -0.647 176.014 176.870 -0.348 0.000 0.989 182 L CA -0.502 53.881 54.840 -0.763 0.000 0.841 182 L CB 1.428 42.550 42.059 -1.562 0.000 1.225 182 L HN 0.888 nan 8.230 nan 0.000 0.414 183 S N 6.270 121.871 115.700 -0.164 0.000 2.578 183 S HA 0.913 5.383 4.470 -0.000 0.000 0.283 183 S C -0.331 174.189 174.600 -0.134 0.000 1.195 183 S CA -0.414 57.725 58.200 -0.101 0.000 1.050 183 S CB 1.380 64.586 63.200 0.009 0.000 1.012 183 S HN 1.054 nan 8.310 nan 0.000 0.511 184 L N -0.370 120.783 121.223 -0.117 0.000 2.947 184 L HA 0.752 5.092 4.340 -0.000 0.000 0.272 184 L C -1.042 175.819 176.870 -0.015 0.000 1.071 184 L CA -1.189 53.613 54.840 -0.063 0.000 0.987 184 L CB 1.176 43.178 42.059 -0.096 0.000 1.577 184 L HN 0.743 nan 8.230 nan 0.000 0.373 185 T N -2.940 111.643 114.554 0.048 0.000 2.902 185 T HA 0.523 4.873 4.350 -0.000 0.000 0.283 185 T C -2.152 172.633 174.700 0.141 0.000 1.009 185 T CA -1.817 60.328 62.100 0.074 0.000 1.051 185 T CB 1.255 70.168 68.868 0.075 0.000 0.999 185 T HN 0.555 nan 8.240 nan 0.000 0.474 186 P HA -0.137 nan 4.420 nan 0.000 0.218 186 P C 0.872 178.301 177.300 0.215 0.000 1.146 186 P CA 1.122 64.334 63.100 0.186 0.000 0.820 186 P CB 0.087 31.859 31.700 0.119 0.000 0.778 187 E N -0.402 119.892 120.200 0.156 0.000 2.158 187 E HA -0.124 4.225 4.350 -0.000 0.000 0.191 187 E C 2.040 178.740 176.600 0.166 0.000 0.982 187 E CA 1.036 57.512 56.400 0.126 0.000 0.823 187 E CB -0.794 28.959 29.700 0.089 0.000 0.766 187 E HN 0.453 nan 8.360 nan 0.000 0.468 188 Q N -0.495 119.451 119.800 0.243 0.000 2.339 188 Q HA 0.028 4.368 4.340 -0.000 0.000 0.205 188 Q C 1.765 178.087 176.000 0.536 0.000 0.925 188 Q CA 0.348 56.377 55.803 0.376 0.000 0.898 188 Q CB -0.259 28.701 28.738 0.371 0.000 1.013 188 Q HN 0.430 nan 8.270 nan 0.000 0.504 189 W N 2.691 124.117 121.300 0.210 0.000 2.321 189 W HA -0.227 4.433 4.660 -0.000 0.000 0.306 189 W C 1.093 177.766 176.519 0.256 0.000 1.217 189 W CA 1.084 58.546 57.345 0.196 0.000 1.257 189 W CB 0.173 29.671 29.460 0.063 0.000 1.145 189 W HN -0.009 nan 8.180 nan 0.000 0.509 190 K N 0.450 120.801 120.400 -0.081 0.000 2.116 190 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 190 K C 2.203 178.730 176.600 -0.121 0.000 1.052 190 K CA 1.726 57.891 56.287 -0.203 0.000 0.952 190 K CB -1.003 31.459 32.500 -0.065 0.000 0.729 190 K HN 0.272 nan 8.250 nan 0.000 0.446 191 S N 0.253 115.939 115.700 -0.024 0.000 2.436 191 S HA -0.063 4.406 4.470 -0.000 0.000 0.228 191 S C 0.774 175.219 174.600 -0.258 0.000 1.014 191 S CA 0.132 58.247 58.200 -0.141 0.000 0.950 191 S CB -0.463 62.639 63.200 -0.164 0.000 0.784 191 S HN 0.293 nan 8.310 nan 0.000 0.504 192 H N 1.488 120.527 119.070 -0.052 0.000 2.546 192 H HA 0.513 5.069 4.556 -0.000 0.000 0.365 192 H C 1.558 176.793 175.328 -0.155 0.000 1.220 192 H CA 0.030 56.001 56.048 -0.128 0.000 1.386 192 H CB 0.719 30.318 29.762 -0.271 0.000 1.510 192 H HN 0.358 nan 8.280 nan 0.000 0.591 193 R N -0.234 120.240 120.500 -0.043 0.000 2.237 193 R HA 0.325 4.664 4.340 -0.000 0.000 0.195 193 R C -0.357 175.917 176.300 -0.043 0.000 0.956 193 R CA 0.295 56.355 56.100 -0.067 0.000 1.029 193 R CB 0.682 30.946 30.300 -0.060 0.000 0.972 193 R HN 0.284 nan 8.270 nan 0.000 0.493 194 S N -1.156 114.526 115.700 -0.029 0.000 2.570 194 S HA 0.505 4.975 4.470 -0.000 0.000 0.270 194 S C -2.013 172.593 174.600 0.010 0.000 1.149 194 S CA -0.592 57.630 58.200 0.036 0.000 0.837 194 S CB 1.509 64.723 63.200 0.023 0.000 1.124 194 S HN 0.209 nan 8.310 nan 0.000 0.465 195 Y N 1.206 121.626 120.300 0.200 0.000 2.421 195 Y HA 0.553 5.103 4.550 -0.000 0.000 0.339 195 Y C 0.027 176.054 175.900 0.211 0.000 0.996 195 Y CA -0.458 57.794 58.100 0.253 0.000 1.046 195 Y CB 2.119 40.814 38.460 0.391 0.000 1.226 195 Y HN 0.705 nan 8.280 nan 0.000 0.445 196 S N 0.748 116.627 115.700 0.298 0.000 2.570 196 S HA 0.606 5.076 4.470 -0.000 0.000 0.286 196 S C -1.264 173.290 174.600 -0.077 0.000 1.099 196 S CA -0.911 57.348 58.200 0.099 0.000 0.913 196 S CB 1.624 64.841 63.200 0.029 0.000 1.085 196 S HN 0.793 nan 8.310 nan 0.000 0.480 197 c N 2.818 121.227 118.600 -0.317 0.000 2.264 197 c HA 0.575 5.145 4.570 -0.000 0.000 0.324 197 c C -0.121 173.721 174.090 -0.413 0.000 1.267 197 c CA -0.179 55.705 56.329 -0.741 0.000 1.618 197 c CB -0.282 41.646 42.510 -0.970 0.000 2.278 197 c HN 0.970 nan 8.230 nan 0.000 0.499 198 Q N 4.479 124.070 119.800 -0.349 0.000 2.271 198 Q HA 0.678 5.018 4.340 -0.000 0.000 0.258 198 Q C -1.398 174.481 176.000 -0.202 0.000 0.936 198 Q CA -0.321 55.359 55.803 -0.205 0.000 0.909 198 Q CB 1.522 30.184 28.738 -0.125 0.000 1.253 198 Q HN 0.747 nan 8.270 nan 0.000 0.440 199 V N 3.216 123.031 119.914 -0.166 0.000 2.525 199 V HA 0.381 4.501 4.120 -0.000 0.000 0.299 199 V C -0.570 175.457 176.094 -0.113 0.000 1.034 199 V CA -0.744 61.461 62.300 -0.159 0.000 0.863 199 V CB 2.003 33.704 31.823 -0.203 0.000 0.999 199 V HN 0.793 nan 8.190 nan 0.000 0.423 200 T N 4.341 118.840 114.554 -0.091 0.000 2.779 200 T HA 0.466 4.816 4.350 -0.000 0.000 0.280 200 T C -0.725 173.961 174.700 -0.024 0.000 0.987 200 T CA -0.262 61.806 62.100 -0.052 0.000 0.966 200 T CB 0.408 69.247 68.868 -0.048 0.000 0.933 200 T HN 0.774 nan 8.240 nan 0.000 0.442 201 H N 3.174 122.176 119.070 -0.113 0.000 2.823 201 H HA 0.163 4.719 4.556 -0.000 0.000 0.332 201 H C -0.345 174.956 175.328 -0.045 0.000 0.980 201 H CA -0.460 55.531 56.048 -0.095 0.000 1.286 201 H CB 0.723 30.415 29.762 -0.117 0.000 1.541 201 H HN 0.685 nan 8.280 nan 0.000 0.521 202 E N 3.697 123.628 120.200 -0.448 0.000 2.440 202 E HA -0.245 4.105 4.350 -0.000 0.000 0.246 202 E C 1.049 177.549 176.600 -0.167 0.000 1.165 202 E CA 1.140 57.327 56.400 -0.354 0.000 0.726 202 E CB -1.612 27.804 29.700 -0.472 0.000 1.271 202 E HN 1.165 nan 8.360 nan 0.000 0.397 203 G N -1.076 107.659 108.800 -0.110 0.000 2.396 203 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.242 203 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.242 203 G C 0.421 175.296 174.900 -0.041 0.000 1.069 203 G CA 0.481 45.544 45.100 -0.063 0.000 0.633 203 G HN 0.480 nan 8.290 nan 0.000 0.517 204 S N 1.135 116.817 115.700 -0.030 0.000 2.545 204 S HA 0.590 5.060 4.470 -0.000 0.000 0.275 204 S C 0.078 174.672 174.600 -0.010 0.000 1.299 204 S CA 0.311 58.507 58.200 -0.007 0.000 1.048 204 S CB 1.770 64.981 63.200 0.019 0.000 0.938 204 S HN 0.478 nan 8.310 nan 0.000 0.496 205 T N 2.714 117.257 114.554 -0.018 0.000 2.792 205 T HA 0.474 4.824 4.350 -0.000 0.000 0.280 205 T C -0.480 174.199 174.700 -0.035 0.000 0.990 205 T CA -0.489 61.592 62.100 -0.032 0.000 0.960 205 T CB 1.026 69.871 68.868 -0.037 0.000 0.939 205 T HN 0.349 nan 8.240 nan 0.000 0.439 206 V N 3.641 123.525 119.914 -0.050 0.000 2.459 206 V HA 0.565 4.685 4.120 -0.000 0.000 0.295 206 V C 0.020 176.067 176.094 -0.079 0.000 1.029 206 V CA -0.706 61.560 62.300 -0.056 0.000 0.874 206 V CB 1.602 33.390 31.823 -0.058 0.000 0.985 206 V HN 0.877 nan 8.190 nan 0.000 0.438 207 E N 4.678 124.837 120.200 -0.069 0.000 2.260 207 E HA 0.452 4.802 4.350 -0.000 0.000 0.266 207 E C -1.347 175.211 176.600 -0.069 0.000 0.887 207 E CA -0.776 55.574 56.400 -0.084 0.000 0.777 207 E CB 1.791 31.449 29.700 -0.070 0.000 1.205 207 E HN 0.575 nan 8.360 nan 0.000 0.414 208 K N 2.224 122.571 120.400 -0.088 0.000 2.156 208 K HA 0.512 4.832 4.320 -0.000 0.000 0.250 208 K C -0.794 175.787 176.600 -0.031 0.000 0.955 208 K CA -0.733 55.516 56.287 -0.062 0.000 0.855 208 K CB 2.149 34.602 32.500 -0.078 0.000 1.101 208 K HN 0.516 nan 8.250 nan 0.000 0.434 209 T N 0.132 114.691 114.554 0.007 0.000 2.900 209 T HA 0.415 4.765 4.350 -0.000 0.000 0.295 209 T C -1.106 173.655 174.700 0.102 0.000 1.044 209 T CA -0.705 61.434 62.100 0.064 0.000 0.995 209 T CB 2.036 70.932 68.868 0.046 0.000 1.072 209 T HN 0.250 nan 8.240 nan 0.000 0.473 210 V N 1.233 121.261 119.914 0.191 0.000 2.760 210 V HA 0.831 4.951 4.120 -0.000 0.000 0.309 210 V C -1.165 175.132 176.094 0.339 0.000 1.077 210 V CA -0.630 61.827 62.300 0.261 0.000 0.910 210 V CB 1.815 33.812 31.823 0.290 0.000 1.008 210 V HN 1.224 nan 8.190 nan 0.000 0.424 211 A N 6.744 129.724 122.820 0.266 0.000 2.350 211 A HA 0.897 5.217 4.320 -0.000 0.000 0.324 211 A C -2.514 175.097 177.584 0.045 0.000 1.118 211 A CA -1.779 50.329 52.037 0.118 0.000 0.783 211 A CB 1.786 20.821 19.000 0.058 0.000 1.236 211 A HN 0.627 nan 8.150 nan 0.000 0.457 212 P HA 0.093 nan 4.420 nan 0.000 0.286 212 P C -0.246 176.960 177.300 -0.156 0.000 1.577 212 P CA 0.788 63.509 63.100 -0.632 0.000 0.805 212 P CB -0.197 30.684 31.700 -1.366 0.000 1.706 213 T N 0.556 115.104 114.554 -0.010 0.000 2.949 213 T HA 0.297 4.647 4.350 -0.000 0.000 0.300 213 T C 0.429 175.176 174.700 0.078 0.000 0.988 213 T CA -0.347 61.767 62.100 0.023 0.000 0.993 213 T CB 1.469 70.333 68.868 -0.006 0.000 0.984 213 T HN 0.219 nan 8.240 nan 0.000 0.442 214 E N 1.509 121.763 120.200 0.088 0.000 2.597 214 E HA 0.131 4.481 4.350 -0.000 0.000 0.256 214 E C 1.063 177.706 176.600 0.071 0.000 1.120 214 E CA 0.330 56.784 56.400 0.090 0.000 1.824 214 E CB 0.169 29.949 29.700 0.133 0.000 3.035 214 E HN 0.603 nan 8.360 nan 0.000 1.045 215 C N 1.328 120.676 119.300 0.079 0.000 5.978 215 C HA -0.168 4.292 4.460 -0.000 0.000 0.219 215 C C 1.229 176.259 174.990 0.067 0.000 1.316 215 C CA 0.856 59.912 59.018 0.063 0.000 1.155 215 C CB -1.851 25.916 27.740 0.046 0.000 2.323 215 C HN 0.672 nan 8.230 nan 0.000 0.645 216 S N 0.000 115.747 115.700 0.078 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.245 58.200 0.075 0.000 1.107 216 S CB 0.000 63.249 63.200 0.082 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517