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 3fct_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPKF MSTTVGDRVS ITcKASQNVG TPVAWYQQKP GQSPKLLIYS DATA SEQUENCE ASNRYTGVPD RFTGSGSGTD FTLTISNMQS EDLADYFcQQ YSSYPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RNE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.589 176.600 -0.019 0.000 1.382 1 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 2 L N 1.127 122.341 121.223 -0.016 0.000 3.453 2 L HA -0.137 4.202 4.340 -0.002 0.000 0.650 2 L C -0.171 176.680 176.870 -0.030 0.000 1.276 2 L CA 0.468 55.292 54.840 -0.026 0.000 1.063 2 L CB -1.459 40.571 42.059 -0.048 0.000 1.664 2 L HN 0.213 nan 8.230 nan 0.000 0.878 3 V N 3.764 123.671 119.914 -0.012 0.000 2.614 3 V HA 0.357 4.475 4.120 -0.002 0.000 0.291 3 V C 0.793 176.886 176.094 -0.001 0.000 1.049 3 V CA -0.111 62.186 62.300 -0.005 0.000 1.038 3 V CB 1.291 33.120 31.823 0.010 0.000 0.980 3 V HN 0.390 nan 8.190 nan 0.000 0.481 4 M N 5.814 125.410 119.600 -0.007 0.000 2.061 4 M HA 0.338 4.817 4.480 -0.002 0.000 0.346 4 M C -0.090 176.229 176.300 0.033 0.000 1.112 4 M CA 0.017 55.316 55.300 -0.003 0.000 1.021 4 M CB 0.662 33.231 32.600 -0.051 0.000 1.530 4 M HN 0.645 nan 8.290 nan 0.000 0.437 5 T N 3.495 118.080 114.554 0.052 0.000 2.738 5 T HA 0.336 4.685 4.350 -0.002 0.000 0.298 5 T C 0.060 174.813 174.700 0.090 0.000 0.962 5 T CA -0.388 61.751 62.100 0.066 0.000 0.972 5 T CB 0.987 69.892 68.868 0.062 0.000 0.928 5 T HN 0.541 nan 8.240 nan 0.000 0.474 6 Q N 2.398 122.256 119.800 0.096 0.000 2.256 6 Q HA 0.595 4.934 4.340 -0.002 0.000 0.257 6 Q C -0.682 175.383 176.000 0.110 0.000 0.936 6 Q CA -0.525 55.356 55.803 0.130 0.000 0.903 6 Q CB 1.350 30.179 28.738 0.151 0.000 1.263 6 Q HN 0.666 nan 8.270 nan 0.000 0.440 7 T N 3.457 118.087 114.554 0.127 0.000 2.894 7 T HA 0.606 4.955 4.350 -0.002 0.000 0.309 7 T C -2.785 171.972 174.700 0.095 0.000 1.208 7 T CA -1.555 60.599 62.100 0.090 0.000 1.016 7 T CB 1.740 70.656 68.868 0.081 0.000 1.192 7 T HN 0.531 nan 8.240 nan 0.000 0.491 8 P HA 0.406 nan 4.420 nan 0.000 0.279 8 P C 0.216 177.512 177.300 -0.006 0.000 1.282 8 P CA -0.455 62.676 63.100 0.051 0.000 0.788 8 P CB 0.999 32.741 31.700 0.070 0.000 1.139 9 K N -0.803 119.560 120.400 -0.062 0.000 2.137 9 K HA 0.146 4.465 4.320 -0.002 0.000 0.202 9 K C 0.513 176.733 176.600 -0.633 0.000 1.052 9 K CA 1.147 57.232 56.287 -0.337 0.000 0.961 9 K CB -0.215 32.064 32.500 -0.367 0.000 0.741 9 K HN 0.443 nan 8.250 nan 0.000 0.452 10 F N -0.510 119.480 119.950 0.067 0.000 2.588 10 F HA 0.500 5.026 4.527 -0.002 0.000 0.314 10 F C 0.005 175.844 175.800 0.064 0.000 1.069 10 F CA -1.052 56.987 58.000 0.065 0.000 0.931 10 F CB 1.600 40.634 39.000 0.056 0.000 1.260 10 F HN -0.272 nan 8.300 nan 0.000 0.465 11 M N 1.918 121.678 119.600 0.268 0.000 2.426 11 M HA 0.319 4.798 4.480 -0.002 0.000 0.289 11 M C -1.449 174.950 176.300 0.164 0.000 1.168 11 M CA -0.567 54.835 55.300 0.170 0.000 0.933 11 M CB 2.094 34.759 32.600 0.108 0.000 1.750 11 M HN 0.506 nan 8.290 nan 0.000 0.494 12 S N 1.435 117.215 115.700 0.132 0.000 2.521 12 S HA 0.916 5.385 4.470 -0.002 0.000 0.295 12 S C -1.060 173.593 174.600 0.089 0.000 1.098 12 S CA -0.224 58.054 58.200 0.130 0.000 0.999 12 S CB 1.277 64.566 63.200 0.148 0.000 1.034 12 S HN 0.848 nan 8.310 nan 0.000 0.483 13 T N 2.272 116.868 114.554 0.070 0.000 2.956 13 T HA 0.516 4.865 4.350 -0.002 0.000 0.312 13 T C -0.604 174.102 174.700 0.009 0.000 1.151 13 T CA -0.413 61.707 62.100 0.033 0.000 1.024 13 T CB 1.422 70.297 68.868 0.012 0.000 1.140 13 T HN 0.496 nan 8.240 nan 0.000 0.473 14 T N 3.091 117.641 114.554 -0.006 0.000 2.919 14 T HA 0.312 4.661 4.350 -0.002 0.000 0.302 14 T C 0.411 175.087 174.700 -0.038 0.000 1.031 14 T CA -0.297 61.786 62.100 -0.029 0.000 1.127 14 T CB 0.618 69.469 68.868 -0.027 0.000 0.952 14 T HN 0.595 nan 8.240 nan 0.000 0.540 15 V N 3.606 123.490 119.914 -0.050 0.000 2.458 15 V HA 0.402 4.521 4.120 -0.002 0.000 0.287 15 V C 1.459 177.524 176.094 -0.048 0.000 1.009 15 V CA 1.586 63.856 62.300 -0.050 0.000 1.091 15 V CB 0.052 31.843 31.823 -0.052 0.000 0.960 15 V HN 1.266 nan 8.190 nan 0.000 0.476 16 G N 3.790 112.559 108.800 -0.052 0.000 2.380 16 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.197 16 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.197 16 G C 0.106 174.974 174.900 -0.052 0.000 1.001 16 G CA 0.048 45.117 45.100 -0.050 0.000 0.668 16 G HN 0.610 nan 8.290 nan 0.000 0.483 17 D N 0.915 121.285 120.400 -0.050 0.000 2.432 17 D HA 0.566 5.205 4.640 -0.002 0.000 0.258 17 D C 0.862 177.122 176.300 -0.066 0.000 1.146 17 D CA -0.413 53.558 54.000 -0.048 0.000 1.015 17 D CB 0.829 41.609 40.800 -0.034 0.000 1.107 17 D HN 0.572 nan 8.370 nan 0.000 0.529 18 R N -0.732 119.730 120.500 -0.065 0.000 2.643 18 R HA 0.652 4.990 4.340 -0.002 0.000 0.272 18 R C -1.075 175.176 176.300 -0.083 0.000 0.995 18 R CA -0.786 55.262 56.100 -0.087 0.000 1.032 18 R CB 1.125 31.376 30.300 -0.082 0.000 1.126 18 R HN 0.114 nan 8.270 nan 0.000 0.505 19 V N -0.122 119.723 119.914 -0.115 0.000 2.760 19 V HA 0.517 4.635 4.120 -0.002 0.000 0.309 19 V C -0.650 175.362 176.094 -0.136 0.000 1.077 19 V CA -0.973 61.263 62.300 -0.107 0.000 0.910 19 V CB 1.986 33.740 31.823 -0.114 0.000 1.008 19 V HN 0.876 nan 8.190 nan 0.000 0.424 20 S N 3.985 119.624 115.700 -0.101 0.000 2.532 20 S HA 0.804 5.273 4.470 -0.002 0.000 0.299 20 S C -0.637 173.915 174.600 -0.080 0.000 1.105 20 S CA -0.455 57.680 58.200 -0.109 0.000 1.018 20 S CB 1.417 64.575 63.200 -0.069 0.000 1.021 20 S HN 0.627 nan 8.310 nan 0.000 0.483 21 I N 2.246 122.743 120.570 -0.121 0.000 2.509 21 I HA 0.485 4.654 4.170 -0.002 0.000 0.293 21 I C -0.318 175.854 176.117 0.092 0.000 1.020 21 I CA -0.445 60.845 61.300 -0.016 0.000 1.088 21 I CB 2.374 40.346 38.000 -0.047 0.000 1.267 21 I HN 0.430 nan 8.210 nan 0.000 0.430 22 T N 3.808 118.500 114.554 0.230 0.000 2.876 22 T HA 0.443 4.792 4.350 -0.002 0.000 0.289 22 T C -1.047 173.875 174.700 0.371 0.000 1.014 22 T CA -0.384 61.901 62.100 0.308 0.000 0.986 22 T CB 1.572 70.542 68.868 0.170 0.000 1.021 22 T HN 0.517 nan 8.240 nan 0.000 0.458 23 c N 3.668 122.513 118.600 0.408 0.000 2.364 23 c HA 0.546 5.115 4.570 -0.002 0.000 0.324 23 c C -0.283 173.962 174.090 0.258 0.000 1.234 23 c CA -1.185 55.302 56.329 0.263 0.000 1.417 23 c CB 0.649 43.222 42.510 0.106 0.000 2.101 23 c HN 0.701 nan 8.230 nan 0.000 0.466 24 K N 2.545 123.047 120.400 0.172 0.000 2.213 24 K HA 0.640 4.958 4.320 -0.002 0.000 0.270 24 K C -0.167 176.508 176.600 0.125 0.000 1.002 24 K CA 0.058 56.432 56.287 0.146 0.000 0.868 24 K CB 1.867 34.425 32.500 0.098 0.000 1.093 24 K HN 0.777 nan 8.250 nan 0.000 0.454 25 A N 1.706 124.616 122.820 0.150 0.000 2.309 25 A HA 0.227 4.546 4.320 -0.002 0.000 0.298 25 A C 1.262 178.886 177.584 0.067 0.000 1.165 25 A CA -0.372 51.726 52.037 0.102 0.000 0.821 25 A CB 0.440 19.526 19.000 0.144 0.000 1.102 25 A HN 0.784 nan 8.150 nan 0.000 0.500 26 S N 1.708 117.431 115.700 0.040 0.000 2.423 26 S HA -0.049 4.420 4.470 -0.002 0.000 0.231 26 S C 0.714 175.330 174.600 0.026 0.000 1.014 26 S CA 1.222 59.440 58.200 0.030 0.000 0.965 26 S CB -0.217 62.995 63.200 0.019 0.000 0.785 26 S HN 0.760 nan 8.310 nan 0.000 0.495 27 Q N 0.527 120.343 119.800 0.026 0.000 2.668 27 Q HA 0.443 4.782 4.340 -0.002 0.000 0.298 27 Q C -0.817 175.204 176.000 0.036 0.000 1.071 27 Q CA -0.788 55.028 55.803 0.022 0.000 0.789 27 Q CB 0.680 29.423 28.738 0.007 0.000 1.497 27 Q HN 0.390 nan 8.270 nan 0.000 0.460 28 N N -0.118 118.598 118.700 0.027 0.000 2.497 28 N HA 0.147 4.886 4.740 -0.002 0.000 0.271 28 N C -0.231 175.298 175.510 0.032 0.000 1.142 28 N CA -0.004 53.069 53.050 0.039 0.000 0.965 28 N CB 0.779 39.278 38.487 0.021 0.000 1.077 28 N HN 0.350 nan 8.380 nan 0.000 0.462 29 V N 2.953 122.910 119.914 0.071 0.000 3.572 29 V HA 0.353 4.471 4.120 -0.002 0.000 0.260 29 V C 1.033 177.137 176.094 0.017 0.000 1.324 29 V CA 1.391 63.698 62.300 0.012 0.000 1.068 29 V CB -0.666 31.135 31.823 -0.037 0.000 0.837 29 V HN 1.075 nan 8.190 nan 0.000 0.450 30 G N 1.279 110.147 108.800 0.113 0.000 2.728 30 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.269 30 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.269 30 G C 0.951 175.954 174.900 0.172 0.000 1.334 30 G CA 0.929 46.082 45.100 0.087 0.000 0.974 30 G HN 1.320 nan 8.290 nan 0.000 0.550 31 T N -1.582 113.002 114.554 0.051 0.000 2.954 31 T HA 0.417 4.766 4.350 -0.002 0.000 0.252 31 T C -2.048 172.587 174.700 -0.108 0.000 0.983 31 T CA 0.920 63.062 62.100 0.069 0.000 0.941 31 T CB 0.688 69.576 68.868 0.033 0.000 1.141 31 T HN 0.499 nan 8.240 nan 0.000 0.500 32 P HA 0.415 nan 4.420 nan 0.000 0.252 32 P C -0.960 175.924 177.300 -0.694 0.000 1.694 32 P CA 0.183 62.795 63.100 -0.813 0.000 1.163 32 P CB 0.061 31.130 31.700 -1.052 0.000 1.934 33 V N 1.826 121.567 119.914 -0.288 0.000 2.876 33 V HA 0.839 4.958 4.120 -0.002 0.000 0.312 33 V C 0.035 176.170 176.094 0.069 0.000 1.085 33 V CA -0.761 61.386 62.300 -0.255 0.000 0.945 33 V CB 2.245 33.551 31.823 -0.861 0.000 1.017 33 V HN 0.335 nan 8.190 nan 0.000 0.428 34 A N 2.733 125.533 122.820 -0.033 0.000 2.530 34 A HA 0.996 5.315 4.320 -0.002 0.000 0.288 34 A C -2.298 175.125 177.584 -0.269 0.000 1.172 34 A CA -0.605 51.423 52.037 -0.015 0.000 0.733 34 A CB 1.648 20.616 19.000 -0.053 0.000 1.320 34 A HN 0.766 nan 8.150 nan 0.000 0.419 35 W N -1.158 120.068 121.300 -0.124 0.000 3.032 35 W HA 0.692 5.350 4.660 -0.003 0.000 0.335 35 W C -1.509 174.854 176.519 -0.261 0.000 1.154 35 W CA -0.015 57.326 57.345 -0.007 0.000 1.204 35 W CB 1.551 31.049 29.460 0.063 0.000 1.416 35 W HN 0.613 nan 8.180 nan 0.000 0.521 36 Y N 0.753 121.298 120.300 0.408 0.000 2.545 36 Y HA 0.471 5.019 4.550 -0.003 0.000 0.348 36 Y C -0.231 175.793 175.900 0.207 0.000 1.002 36 Y CA -1.494 56.757 58.100 0.252 0.000 1.039 36 Y CB 2.261 40.847 38.460 0.209 0.000 1.271 36 Y HN 0.327 nan 8.280 nan 0.000 0.467 37 Q N 2.258 122.169 119.800 0.184 0.000 2.337 37 Q HA 0.469 4.808 4.340 -0.002 0.000 0.266 37 Q C -1.612 174.339 176.000 -0.083 0.000 1.023 37 Q CA -0.864 54.862 55.803 -0.129 0.000 0.829 37 Q CB 2.058 30.715 28.738 -0.135 0.000 1.306 37 Q HN 0.810 nan 8.270 nan 0.000 0.449 38 Q N 3.525 123.206 119.800 -0.198 0.000 2.269 38 Q HA 0.368 4.707 4.340 -0.002 0.000 0.263 38 Q C -1.595 174.337 176.000 -0.113 0.000 0.983 38 Q CA -0.539 55.226 55.803 -0.064 0.000 0.777 38 Q CB 1.552 30.352 28.738 0.104 0.000 1.273 38 Q HN 0.539 nan 8.270 nan 0.000 0.440 39 K N 3.350 123.711 120.400 -0.065 0.000 2.090 39 K HA 0.506 4.825 4.320 -0.002 0.000 0.249 39 K C -2.338 174.255 176.600 -0.012 0.000 0.995 39 K CA -1.919 54.341 56.287 -0.044 0.000 0.914 39 K CB 0.728 33.215 32.500 -0.022 0.000 1.057 39 K HN 0.486 nan 8.250 nan 0.000 0.462 40 P HA -0.102 nan 4.420 nan 0.000 0.264 40 P C 0.467 177.774 177.300 0.011 0.000 1.193 40 P CA 0.806 63.916 63.100 0.017 0.000 0.763 40 P CB 0.559 32.276 31.700 0.029 0.000 0.810 41 G N 2.277 111.083 108.800 0.011 0.000 2.234 41 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.260 41 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.260 41 G C 0.133 175.032 174.900 -0.002 0.000 0.987 41 G CA 0.105 45.207 45.100 0.004 0.000 0.625 41 G HN 0.646 nan 8.290 nan 0.000 0.532 42 Q N 0.072 119.870 119.800 -0.003 0.000 2.385 42 Q HA 0.687 5.026 4.340 -0.002 0.000 0.262 42 Q C 0.404 176.396 176.000 -0.013 0.000 1.050 42 Q CA -0.214 55.585 55.803 -0.007 0.000 0.903 42 Q CB 1.542 30.278 28.738 -0.003 0.000 1.325 42 Q HN 0.583 nan 8.270 nan 0.000 0.485 43 S N -0.462 115.227 115.700 -0.018 0.000 2.713 43 S HA 0.566 5.035 4.470 -0.002 0.000 0.283 43 S C -2.524 172.065 174.600 -0.018 0.000 1.161 43 S CA -1.367 56.812 58.200 -0.035 0.000 0.999 43 S CB 0.678 63.850 63.200 -0.046 0.000 1.039 43 S HN 0.244 nan 8.310 nan 0.000 0.548 44 P HA 0.265 nan 4.420 nan 0.000 0.268 44 P C -0.887 176.463 177.300 0.083 0.000 1.205 44 P CA -0.195 62.922 63.100 0.028 0.000 0.771 44 P CB 0.312 31.951 31.700 -0.102 0.000 0.858 45 K N 1.906 122.392 120.400 0.144 0.000 2.270 45 K HA 0.406 4.725 4.320 -0.002 0.000 0.255 45 K C -0.708 175.964 176.600 0.120 0.000 0.936 45 K CA -1.136 55.211 56.287 0.099 0.000 0.809 45 K CB 1.438 33.962 32.500 0.041 0.000 1.131 45 K HN 0.267 nan 8.250 nan 0.000 0.427 46 L N 3.925 125.118 121.223 -0.050 0.000 2.410 46 L HA 0.026 4.365 4.340 -0.002 0.000 0.273 46 L C 0.212 176.950 176.870 -0.221 0.000 1.144 46 L CA 0.371 55.013 54.840 -0.331 0.000 0.863 46 L CB 0.435 42.123 42.059 -0.619 0.000 1.140 46 L HN 0.705 nan 8.230 nan 0.000 0.463 47 L N 5.932 127.031 121.223 -0.207 0.000 2.515 47 L HA 0.496 4.835 4.340 -0.002 0.000 0.202 47 L C 0.155 177.063 176.870 0.063 0.000 1.056 47 L CA 0.863 55.661 54.840 -0.070 0.000 0.847 47 L CB 0.302 42.297 42.059 -0.107 0.000 1.131 47 L HN 0.545 nan 8.230 nan 0.000 0.484 48 I N -0.947 119.678 120.570 0.092 0.000 2.752 48 I HA 0.277 4.446 4.170 -0.002 0.000 0.295 48 I C -1.489 174.800 176.117 0.287 0.000 1.219 48 I CA -0.938 60.504 61.300 0.237 0.000 1.030 48 I CB 2.257 40.404 38.000 0.245 0.000 1.259 48 I HN 0.019 nan 8.210 nan 0.000 0.423 49 Y N 1.298 121.659 120.300 0.103 0.000 2.638 49 Y HA 0.638 5.187 4.550 -0.001 0.000 0.339 49 Y C 0.470 176.484 175.900 0.191 0.000 1.084 49 Y CA -2.225 55.952 58.100 0.129 0.000 1.068 49 Y CB 1.123 39.628 38.460 0.075 0.000 1.294 49 Y HN 0.546 nan 8.280 nan 0.000 0.480 50 S N -0.120 115.717 115.700 0.229 0.000 3.587 50 S HA -0.083 4.386 4.470 -0.002 0.000 0.337 50 S C 1.048 175.680 174.600 0.052 0.000 1.119 50 S CA 1.551 59.777 58.200 0.043 0.000 0.976 50 S CB -1.867 61.251 63.200 -0.136 0.000 0.922 50 S HN 2.258 nan 8.310 nan 0.000 0.503 51 A N -1.073 121.835 122.820 0.148 0.000 3.925 51 A HA -0.358 3.960 4.320 -0.002 0.000 0.247 51 A C 1.581 179.308 177.584 0.238 0.000 0.630 51 A CA 2.591 54.794 52.037 0.276 0.000 1.174 51 A CB -2.264 16.959 19.000 0.371 0.000 1.222 51 A HN 2.091 nan 8.150 nan 0.000 0.676 52 S N -2.059 113.697 115.700 0.094 0.000 2.820 52 S HA 0.359 4.828 4.470 -0.002 0.000 0.265 52 S C -0.159 174.416 174.600 -0.041 0.000 1.043 52 S CA 0.431 58.658 58.200 0.045 0.000 1.245 52 S CB -0.267 62.956 63.200 0.038 0.000 1.187 52 S HN 0.530 nan 8.310 nan 0.000 0.673 53 N N 2.982 121.575 118.700 -0.179 0.000 2.430 53 N HA 0.312 5.051 4.740 -0.002 0.000 0.265 53 N C -0.491 174.929 175.510 -0.149 0.000 1.100 53 N CA -0.126 52.711 53.050 -0.355 0.000 0.961 53 N CB 0.725 38.587 38.487 -1.042 0.000 1.075 53 N HN 0.334 nan 8.380 nan 0.000 0.478 54 R N 3.475 123.989 120.500 0.024 0.000 2.235 54 R HA 0.120 4.459 4.340 -0.002 0.000 0.338 54 R C -0.631 175.826 176.300 0.262 0.000 1.087 54 R CA -0.553 55.638 56.100 0.151 0.000 0.948 54 R CB -0.059 30.302 30.300 0.102 0.000 1.099 54 R HN 0.482 nan 8.270 nan 0.000 0.483 55 Y N 3.529 123.979 120.300 0.249 0.000 2.986 55 Y HA -0.171 4.377 4.550 -0.003 0.000 0.342 55 Y C 0.512 176.475 175.900 0.104 0.000 1.275 55 Y CA 1.070 59.287 58.100 0.194 0.000 1.527 55 Y CB 0.527 39.027 38.460 0.067 0.000 1.296 55 Y HN 0.707 nan 8.280 nan 0.000 0.628 56 T N 1.944 116.100 114.554 -0.665 0.000 2.946 56 T HA 0.358 4.707 4.350 -0.002 0.000 0.311 56 T C 1.187 175.706 174.700 -0.301 0.000 1.063 56 T CA 0.306 62.135 62.100 -0.451 0.000 1.139 56 T CB 0.407 68.975 68.868 -0.500 0.000 0.994 56 T HN 1.601 nan 8.240 nan 0.000 0.547 57 G N 1.567 110.300 108.800 -0.111 0.000 2.241 57 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.244 57 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.244 57 G C 0.131 175.056 174.900 0.042 0.000 0.998 57 G CA -0.107 44.979 45.100 -0.024 0.000 0.621 57 G HN 1.128 nan 8.290 nan 0.000 0.519 58 V N 4.469 124.421 119.914 0.062 0.000 2.455 58 V HA 0.420 4.539 4.120 -0.002 0.000 0.273 58 V C -0.824 175.360 176.094 0.150 0.000 1.045 58 V CA -1.068 61.299 62.300 0.112 0.000 0.976 58 V CB 1.185 33.069 31.823 0.102 0.000 0.993 58 V HN 0.340 nan 8.190 nan 0.000 0.475 59 P HA 0.059 nan 4.420 nan 0.000 0.269 59 P C 0.232 177.641 177.300 0.181 0.000 1.215 59 P CA -0.172 63.035 63.100 0.178 0.000 0.780 59 P CB 0.715 32.523 31.700 0.179 0.000 0.898 60 D N 2.198 122.650 120.400 0.086 0.000 2.378 60 D HA -0.161 4.478 4.640 -0.002 0.000 0.222 60 D C 1.598 177.900 176.300 0.005 0.000 0.980 60 D CA 0.451 54.483 54.000 0.052 0.000 0.907 60 D CB -0.335 40.476 40.800 0.019 0.000 0.899 60 D HN 0.385 nan 8.370 nan 0.000 0.527 61 R N -0.518 119.958 120.500 -0.040 0.000 2.127 61 R HA -0.076 4.263 4.340 -0.002 0.000 0.238 61 R C 0.125 176.224 176.300 -0.336 0.000 1.134 61 R CA 0.719 56.688 56.100 -0.218 0.000 0.975 61 R CB -0.081 30.029 30.300 -0.317 0.000 0.865 61 R HN 0.054 nan 8.270 nan 0.000 0.447 62 F N 0.154 120.073 119.950 -0.052 0.000 2.404 62 F HA 0.243 4.769 4.527 -0.002 0.000 0.339 62 F C 0.102 175.850 175.800 -0.087 0.000 1.105 62 F CA -0.304 57.643 58.000 -0.089 0.000 1.087 62 F CB 1.910 40.878 39.000 -0.053 0.000 1.143 62 F HN -0.098 nan 8.300 nan 0.000 0.491 63 T N -0.063 114.511 114.554 0.033 0.000 2.991 63 T HA 0.678 5.027 4.350 -0.002 0.000 0.303 63 T C -0.401 174.252 174.700 -0.079 0.000 1.015 63 T CA -0.959 61.134 62.100 -0.013 0.000 1.007 63 T CB 1.216 70.061 68.868 -0.038 0.000 1.034 63 T HN 0.845 nan 8.240 nan 0.000 0.446 64 G N 1.600 110.375 108.800 -0.043 0.000 2.367 64 G HA2 0.620 4.579 3.960 -0.002 0.000 0.314 64 G HA3 0.620 4.579 3.960 -0.002 0.000 0.314 64 G C -0.673 174.255 174.900 0.047 0.000 1.130 64 G CA -0.603 44.474 45.100 -0.037 0.000 0.864 64 G HN 0.870 nan 8.290 nan 0.000 0.486 65 S N -1.030 114.726 115.700 0.093 0.000 2.851 65 S HA 0.930 5.399 4.470 -0.002 0.000 0.313 65 S C 0.305 174.975 174.600 0.118 0.000 1.163 65 S CA 0.193 58.441 58.200 0.081 0.000 0.850 65 S CB 1.375 64.582 63.200 0.011 0.000 1.245 65 S HN 2.164 nan 8.310 nan 0.000 0.558 66 G N 0.663 109.458 108.800 -0.009 0.000 2.829 66 G HA2 0.206 4.165 3.960 -0.002 0.000 0.628 66 G HA3 0.206 4.165 3.960 -0.002 0.000 0.628 66 G C -0.445 174.281 174.900 -0.291 0.000 1.412 66 G CA -0.062 44.928 45.100 -0.183 0.000 0.864 66 G HN 1.257 nan 8.290 nan 0.000 0.544 67 S N -0.991 114.385 115.700 -0.539 0.000 2.567 67 S HA 0.831 5.300 4.470 -0.002 0.000 0.270 67 S C 1.001 175.326 174.600 -0.458 0.000 1.152 67 S CA 1.295 59.254 58.200 -0.401 0.000 0.835 67 S CB 1.004 64.134 63.200 -0.116 0.000 1.115 67 S HN 3.018 nan 8.310 nan 0.000 0.459 68 G N 2.150 110.860 108.800 -0.150 0.000 4.951 68 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.295 68 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.295 68 G C 0.803 175.747 174.900 0.072 0.000 1.540 68 G CA 1.260 46.336 45.100 -0.040 0.000 1.044 68 G HN 2.046 nan 8.290 nan 0.000 0.731 69 T N -2.768 111.743 114.554 -0.070 0.000 3.130 69 T HA 0.389 4.738 4.350 -0.002 0.000 0.288 69 T C -0.205 174.519 174.700 0.039 0.000 0.936 69 T CA 1.171 63.350 62.100 0.132 0.000 0.897 69 T CB 0.907 69.821 68.868 0.077 0.000 1.178 69 T HN 0.639 nan 8.240 nan 0.000 0.543 70 D N 0.688 120.890 120.400 -0.329 0.000 2.414 70 D HA 0.498 5.137 4.640 -0.002 0.000 0.232 70 D C -1.410 174.579 176.300 -0.517 0.000 1.070 70 D CA -0.433 53.431 54.000 -0.227 0.000 0.839 70 D CB 0.728 41.432 40.800 -0.159 0.000 1.079 70 D HN 0.192 nan 8.370 nan 0.000 0.521 71 F N 0.906 120.943 119.950 0.146 0.000 2.563 71 F HA 0.477 5.003 4.527 -0.001 0.000 0.316 71 F C 0.656 176.667 175.800 0.351 0.000 1.076 71 F CA -0.773 57.374 58.000 0.245 0.000 0.921 71 F CB 2.523 41.693 39.000 0.283 0.000 1.209 71 F HN 0.010 nan 8.300 nan 0.000 0.462 72 T N 2.766 117.596 114.554 0.460 0.000 2.993 72 T HA 0.606 4.955 4.350 -0.002 0.000 0.312 72 T C -2.060 172.512 174.700 -0.214 0.000 1.115 72 T CA -0.486 61.725 62.100 0.185 0.000 1.027 72 T CB 1.094 69.995 68.868 0.055 0.000 1.116 72 T HN 0.549 nan 8.240 nan 0.000 0.464 73 L N 4.233 125.015 121.223 -0.735 0.000 2.317 73 L HA 0.843 5.182 4.340 -0.002 0.000 0.281 73 L C -0.492 176.084 176.870 -0.491 0.000 1.024 73 L CA 0.243 54.485 54.840 -0.996 0.000 0.810 73 L CB 1.844 42.860 42.059 -1.738 0.000 1.240 73 L HN 0.735 nan 8.230 nan 0.000 0.427 74 T N 6.127 120.481 114.554 -0.333 0.000 2.886 74 T HA 0.557 4.906 4.350 -0.002 0.000 0.292 74 T C -0.291 174.262 174.700 -0.245 0.000 1.012 74 T CA -0.159 61.797 62.100 -0.240 0.000 0.982 74 T CB 1.149 69.917 68.868 -0.166 0.000 1.018 74 T HN 0.439 nan 8.240 nan 0.000 0.451 75 I N 2.913 123.311 120.570 -0.287 0.000 2.361 75 I HA 0.165 4.334 4.170 -0.002 0.000 0.282 75 I C 1.322 177.268 176.117 -0.285 0.000 1.075 75 I CA -0.323 60.734 61.300 -0.405 0.000 1.205 75 I CB 1.063 38.797 38.000 -0.444 0.000 1.406 75 I HN 0.649 nan 8.210 nan 0.000 0.481 76 S N 3.639 119.193 115.700 -0.244 0.000 2.420 76 S HA -0.205 4.264 4.470 -0.002 0.000 0.237 76 S C 0.918 175.423 174.600 -0.157 0.000 1.023 76 S CA 1.491 59.591 58.200 -0.167 0.000 0.991 76 S CB -0.342 62.777 63.200 -0.135 0.000 0.792 76 S HN 0.739 nan 8.310 nan 0.000 0.488 77 N N -0.027 118.553 118.700 -0.201 0.000 2.710 77 N HA 0.270 5.009 4.740 -0.002 0.000 0.244 77 N C -0.877 174.528 175.510 -0.175 0.000 1.321 77 N CA -0.205 52.751 53.050 -0.157 0.000 0.758 77 N CB 0.341 38.754 38.487 -0.124 0.000 1.284 77 N HN -0.026 nan 8.380 nan 0.000 0.530 78 M N 1.870 121.378 119.600 -0.154 0.000 2.286 78 M HA 0.038 4.517 4.480 -0.002 0.000 0.365 78 M C -0.597 175.652 176.300 -0.084 0.000 1.443 78 M CA 1.181 56.407 55.300 -0.123 0.000 0.951 78 M CB 0.023 32.575 32.600 -0.080 0.000 1.961 78 M HN 0.484 nan 8.290 nan 0.000 0.468 79 Q N 2.227 121.988 119.800 -0.065 0.000 2.587 79 Q HA 0.423 4.762 4.340 -0.002 0.000 0.293 79 Q C 0.948 176.944 176.000 -0.005 0.000 1.083 79 Q CA -0.180 55.601 55.803 -0.036 0.000 0.792 79 Q CB 1.572 30.289 28.738 -0.035 0.000 1.484 79 Q HN 0.857 nan 8.270 nan 0.000 0.446 80 S N -0.126 115.570 115.700 -0.008 0.000 2.374 80 S HA -0.232 4.237 4.470 -0.002 0.000 0.227 80 S C 1.147 175.764 174.600 0.027 0.000 1.037 80 S CA 1.873 60.071 58.200 -0.002 0.000 1.024 80 S CB -0.257 62.936 63.200 -0.012 0.000 0.861 80 S HN 0.586 nan 8.310 nan 0.000 0.456 81 E N 1.564 121.790 120.200 0.044 0.000 2.516 81 E HA 0.035 4.384 4.350 -0.002 0.000 0.199 81 E C 0.833 177.518 176.600 0.142 0.000 1.069 81 E CA 0.769 57.217 56.400 0.080 0.000 0.876 81 E CB -0.224 29.529 29.700 0.088 0.000 0.843 81 E HN 0.640 nan 8.360 nan 0.000 0.530 82 D N -0.315 120.176 120.400 0.152 0.000 2.349 82 D HA 0.001 4.640 4.640 -0.002 0.000 0.214 82 D C 0.037 176.496 176.300 0.264 0.000 1.063 82 D CA -0.171 53.997 54.000 0.280 0.000 0.847 82 D CB 0.203 41.124 40.800 0.202 0.000 0.933 82 D HN 0.116 nan 8.370 nan 0.000 0.513 83 L N 1.497 122.805 121.223 0.142 0.000 2.678 83 L HA 0.277 4.616 4.340 -0.002 0.000 0.276 83 L C 0.150 177.058 176.870 0.063 0.000 1.142 83 L CA 0.209 55.111 54.840 0.103 0.000 0.961 83 L CB -0.838 41.249 42.059 0.047 0.000 1.291 83 L HN 0.061 nan 8.230 nan 0.000 0.476 84 A N 3.484 126.330 122.820 0.043 0.000 2.526 84 A HA 0.511 4.830 4.320 -0.002 0.000 0.306 84 A C -1.452 175.986 177.584 -0.243 0.000 1.088 84 A CA -0.774 51.188 52.037 -0.125 0.000 0.600 84 A CB 0.059 18.913 19.000 -0.244 0.000 1.423 84 A HN 0.419 nan 8.150 nan 0.000 0.582 85 D N -1.005 119.141 120.400 -0.423 0.000 2.268 85 D HA 0.714 5.353 4.640 -0.002 0.000 0.249 85 D C -1.537 174.216 176.300 -0.912 0.000 1.008 85 D CA 0.625 54.323 54.000 -0.504 0.000 0.939 85 D CB 0.906 41.434 40.800 -0.452 0.000 1.170 85 D HN 0.351 nan 8.370 nan 0.000 0.468 86 Y N 0.400 120.426 120.300 -0.456 0.000 2.421 86 Y HA 0.513 5.062 4.550 -0.001 0.000 0.339 86 Y C -0.963 174.719 175.900 -0.363 0.000 0.996 86 Y CA -0.859 57.096 58.100 -0.242 0.000 1.046 86 Y CB 1.168 39.647 38.460 0.032 0.000 1.226 86 Y HN 0.197 nan 8.280 nan 0.000 0.445 87 F N 2.060 122.253 119.950 0.405 0.000 2.540 87 F HA 0.644 5.169 4.527 -0.003 0.000 0.317 87 F C -0.029 175.944 175.800 0.288 0.000 1.104 87 F CA -1.411 56.758 58.000 0.281 0.000 0.913 87 F CB 1.316 40.380 39.000 0.106 0.000 1.170 87 F HN 0.594 nan 8.300 nan 0.000 0.450 88 c N 1.770 120.449 118.600 0.132 0.000 2.397 88 c HA 0.889 5.457 4.570 -0.002 0.000 0.343 88 c C -0.532 173.493 174.090 -0.109 0.000 1.188 88 c CA -0.459 55.552 56.329 -0.530 0.000 1.992 88 c CB 1.356 43.033 42.510 -1.389 0.000 2.358 88 c HN 0.954 nan 8.230 nan 0.000 0.518 89 Q N 1.040 120.726 119.800 -0.190 0.000 2.495 89 Q HA 0.540 4.879 4.340 -0.002 0.000 0.287 89 Q C -1.752 174.126 176.000 -0.204 0.000 1.078 89 Q CA -0.295 55.428 55.803 -0.132 0.000 0.793 89 Q CB 2.086 30.845 28.738 0.036 0.000 1.459 89 Q HN 0.913 nan 8.270 nan 0.000 0.422 90 Q N 2.229 121.908 119.800 -0.202 0.000 2.274 90 Q HA 0.208 4.547 4.340 -0.002 0.000 0.268 90 Q C -1.970 173.995 176.000 -0.059 0.000 1.015 90 Q CA -0.425 55.278 55.803 -0.167 0.000 0.775 90 Q CB 1.255 29.850 28.738 -0.239 0.000 1.256 90 Q HN 0.813 nan 8.270 nan 0.000 0.442 91 Y N 1.980 122.123 120.300 -0.262 0.000 2.629 91 Y HA 0.380 4.930 4.550 -0.001 0.000 0.282 91 Y C 0.455 176.195 175.900 -0.267 0.000 0.994 91 Y CA -0.222 57.717 58.100 -0.269 0.000 1.126 91 Y CB -0.032 38.304 38.460 -0.206 0.000 1.187 91 Y HN 0.462 nan 8.280 nan 0.000 0.600 92 S N -1.353 114.142 115.700 -0.340 0.000 2.483 92 S HA 0.289 4.757 4.470 -0.002 0.000 0.221 92 S C 0.597 175.031 174.600 -0.277 0.000 1.030 92 S CA 0.414 58.424 58.200 -0.317 0.000 0.925 92 S CB 0.195 63.244 63.200 -0.252 0.000 0.795 92 S HN 0.365 nan 8.310 nan 0.000 0.511 93 S N -0.294 115.234 115.700 -0.287 0.000 2.546 93 S HA 0.661 5.130 4.470 -0.002 0.000 0.274 93 S C -1.816 172.614 174.600 -0.282 0.000 1.121 93 S CA -0.760 57.284 58.200 -0.260 0.000 0.887 93 S CB 0.743 63.871 63.200 -0.119 0.000 1.094 93 S HN 0.274 nan 8.310 nan 0.000 0.474 94 Y N 3.474 123.754 120.300 -0.033 0.000 2.299 94 Y HA 0.447 4.996 4.550 -0.002 0.000 0.326 94 Y C -1.341 174.537 175.900 -0.038 0.000 1.164 94 Y CA -1.505 56.573 58.100 -0.037 0.000 1.234 94 Y CB 0.347 38.791 38.460 -0.027 0.000 1.219 94 Y HN 0.513 nan 8.280 nan 0.000 0.497 95 P HA 0.168 nan 4.420 nan 0.000 0.278 95 P C -1.112 176.193 177.300 0.008 0.000 1.238 95 P CA -0.496 62.674 63.100 0.117 0.000 0.794 95 P CB 1.172 32.901 31.700 0.049 0.000 0.955 96 L N 2.076 123.291 121.223 -0.013 0.000 2.490 96 L HA 0.198 4.537 4.340 -0.002 0.000 0.274 96 L C 1.122 177.825 176.870 -0.279 0.000 1.201 96 L CA 1.251 55.983 54.840 -0.179 0.000 0.869 96 L CB -0.441 41.491 42.059 -0.212 0.000 1.123 96 L HN 0.442 nan 8.230 nan 0.000 0.484 97 T N 3.214 117.563 114.554 -0.342 0.000 2.912 97 T HA 0.656 5.005 4.350 -0.002 0.000 0.288 97 T C -0.563 173.849 174.700 -0.480 0.000 1.030 97 T CA -0.283 61.630 62.100 -0.312 0.000 1.020 97 T CB 1.025 69.802 68.868 -0.152 0.000 1.056 97 T HN 0.063 nan 8.240 nan 0.000 0.480 98 F N 0.418 120.312 119.950 -0.093 0.000 2.541 98 F HA 0.695 5.221 4.527 -0.002 0.000 0.331 98 F C 1.038 176.805 175.800 -0.054 0.000 1.057 98 F CA -0.786 57.152 58.000 -0.103 0.000 0.975 98 F CB 1.240 40.131 39.000 -0.182 0.000 1.246 98 F HN 0.673 nan 8.300 nan 0.000 0.484 99 G N -0.377 108.560 108.800 0.228 0.000 2.451 99 G HA2 0.417 4.376 3.960 -0.002 0.000 0.303 99 G HA3 0.417 4.376 3.960 -0.002 0.000 0.303 99 G C 0.869 175.910 174.900 0.235 0.000 1.166 99 G CA -0.339 44.859 45.100 0.163 0.000 0.884 99 G HN 0.932 nan 8.290 nan 0.000 0.514 100 G N -0.816 108.086 108.800 0.170 0.000 2.564 100 G HA2 0.416 4.375 3.960 -0.002 0.000 0.216 100 G HA3 0.416 4.375 3.960 -0.002 0.000 0.216 100 G C 1.097 176.137 174.900 0.233 0.000 1.124 100 G CA 1.041 46.238 45.100 0.161 0.000 0.764 100 G HN 2.000 nan 8.290 nan 0.000 0.550 101 G N -2.261 106.712 108.800 0.289 0.000 2.730 101 G HA2 0.185 4.144 3.960 -0.002 0.000 0.686 101 G HA3 0.185 4.144 3.960 -0.002 0.000 0.686 101 G C -0.558 174.292 174.900 -0.084 0.000 1.343 101 G CA -0.320 44.824 45.100 0.073 0.000 0.826 101 G HN 0.803 nan 8.290 nan 0.000 0.582 102 T N 0.627 115.065 114.554 -0.194 0.000 3.143 102 T HA 0.460 4.808 4.350 -0.002 0.000 0.312 102 T C -0.153 174.494 174.700 -0.088 0.000 0.986 102 T CA -0.558 61.472 62.100 -0.116 0.000 1.024 102 T CB 1.537 70.430 68.868 0.043 0.000 1.030 102 T HN 0.879 nan 8.240 nan 0.000 0.448 103 K N 3.631 123.955 120.400 -0.125 0.000 2.278 103 K HA 0.358 4.677 4.320 -0.002 0.000 0.289 103 K C -0.671 176.036 176.600 0.179 0.000 1.080 103 K CA -0.268 56.054 56.287 0.058 0.000 0.934 103 K CB -0.308 32.331 32.500 0.230 0.000 1.093 103 K HN 0.342 nan 8.250 nan 0.000 0.459 104 V N 5.500 125.529 119.914 0.191 0.000 2.353 104 V HA 0.222 4.340 4.120 -0.002 0.000 0.264 104 V C 0.193 176.405 176.094 0.198 0.000 1.049 104 V CA -0.394 62.043 62.300 0.228 0.000 0.896 104 V CB 0.377 32.416 31.823 0.359 0.000 1.025 104 V HN 0.792 nan 8.190 nan 0.000 0.475 105 E N 3.953 124.267 120.200 0.190 0.000 2.281 105 E HA 0.639 4.988 4.350 -0.002 0.000 0.257 105 E C -0.896 175.787 176.600 0.138 0.000 0.971 105 E CA -0.967 55.539 56.400 0.178 0.000 0.839 105 E CB 2.539 32.383 29.700 0.240 0.000 1.238 105 E HN 0.481 nan 8.360 nan 0.000 0.412 106 I N 1.290 121.926 120.570 0.112 0.000 2.460 106 I HA 0.263 4.432 4.170 -0.002 0.000 0.298 106 I C -0.104 176.046 176.117 0.055 0.000 0.989 106 I CA -0.616 60.713 61.300 0.047 0.000 1.173 106 I CB 1.418 39.400 38.000 -0.030 0.000 1.338 106 I HN 0.196 nan 8.210 nan 0.000 0.456 107 K N 6.965 127.372 120.400 0.011 0.000 2.185 107 K HA 0.606 4.925 4.320 -0.002 0.000 0.269 107 K C -0.725 175.755 176.600 -0.200 0.000 0.987 107 K CA -0.523 55.766 56.287 0.003 0.000 0.865 107 K CB 1.205 33.746 32.500 0.068 0.000 1.090 107 K HN 0.734 nan 8.250 nan 0.000 0.450 108 R N 0.184 120.388 120.500 -0.492 0.000 2.870 108 R HA 0.366 4.705 4.340 -0.002 0.000 0.262 108 R C -0.869 175.237 176.300 -0.322 0.000 1.112 108 R CA -0.990 54.846 56.100 -0.440 0.000 0.976 108 R CB 0.222 30.206 30.300 -0.527 0.000 1.261 108 R HN 0.542 nan 8.270 nan 0.000 0.453 109 T N -0.856 113.601 114.554 -0.162 0.000 2.898 109 T HA 0.285 4.634 4.350 -0.002 0.000 0.301 109 T C 0.636 175.401 174.700 0.108 0.000 1.049 109 T CA -0.782 61.316 62.100 -0.004 0.000 1.095 109 T CB 0.892 69.763 68.868 0.004 0.000 0.976 109 T HN 0.311 nan 8.240 nan 0.000 0.539 110 V N 1.773 121.813 119.914 0.210 0.000 2.763 110 V HA 0.477 4.595 4.120 -0.002 0.000 0.306 110 V C 0.731 176.982 176.094 0.261 0.000 1.059 110 V CA 0.113 62.601 62.300 0.314 0.000 1.138 110 V CB 0.131 32.089 31.823 0.225 0.000 0.940 110 V HN 1.285 nan 8.190 nan 0.000 0.489 111 A N 3.995 127.022 122.820 0.345 0.000 2.427 111 A HA 0.838 5.157 4.320 -0.002 0.000 0.298 111 A C -0.217 177.514 177.584 0.245 0.000 1.036 111 A CA -0.238 51.946 52.037 0.246 0.000 0.701 111 A CB 1.475 20.599 19.000 0.206 0.000 1.250 111 A HN 1.331 nan 8.150 nan 0.000 0.412 112 A N 3.960 126.868 122.820 0.147 0.000 2.363 112 A HA 0.732 5.051 4.320 -0.002 0.000 0.270 112 A C -2.139 175.438 177.584 -0.011 0.000 1.121 112 A CA -1.358 50.706 52.037 0.045 0.000 0.800 112 A CB -0.222 18.808 19.000 0.049 0.000 1.052 112 A HN 0.625 nan 8.150 nan 0.000 0.493 113 P HA 0.185 nan 4.420 nan 0.000 0.274 113 P C -0.477 176.774 177.300 -0.082 0.000 1.231 113 P CA -0.125 62.904 63.100 -0.118 0.000 0.790 113 P CB 1.003 32.394 31.700 -0.515 0.000 0.951 114 S N 0.766 116.473 115.700 0.011 0.000 2.480 114 S HA 0.361 4.830 4.470 -0.002 0.000 0.286 114 S C 0.011 174.509 174.600 -0.170 0.000 1.180 114 S CA -0.586 57.565 58.200 -0.082 0.000 1.075 114 S CB 0.715 63.965 63.200 0.085 0.000 0.996 114 S HN 0.209 nan 8.310 nan 0.000 0.487 115 V N 4.787 124.436 119.914 -0.441 0.000 2.459 115 V HA 0.610 4.729 4.120 -0.002 0.000 0.295 115 V C -0.998 174.709 176.094 -0.645 0.000 1.029 115 V CA -0.543 61.541 62.300 -0.361 0.000 0.874 115 V CB 0.771 32.444 31.823 -0.250 0.000 0.985 115 V HN 0.744 nan 8.190 nan 0.000 0.438 116 F N 4.572 124.475 119.950 -0.079 0.000 2.577 116 F HA 0.754 5.280 4.527 -0.000 0.000 0.318 116 F C -0.368 175.280 175.800 -0.254 0.000 1.065 116 F CA -1.078 56.807 58.000 -0.191 0.000 0.929 116 F CB 1.846 40.713 39.000 -0.222 0.000 1.237 116 F HN 0.325 nan 8.300 nan 0.000 0.468 117 I N 1.611 122.061 120.570 -0.200 0.000 2.569 117 I HA 0.653 4.822 4.170 -0.002 0.000 0.296 117 I C -1.871 174.017 176.117 -0.383 0.000 1.028 117 I CA -1.118 60.143 61.300 -0.066 0.000 1.082 117 I CB 1.229 39.357 38.000 0.213 0.000 1.264 117 I HN 0.371 nan 8.210 nan 0.000 0.429 118 F N 7.605 127.712 119.950 0.262 0.000 2.496 118 F HA 0.593 5.120 4.527 -0.001 0.000 0.341 118 F C -2.312 173.511 175.800 0.038 0.000 1.134 118 F CA -2.049 56.009 58.000 0.097 0.000 0.968 118 F CB 1.306 40.355 39.000 0.080 0.000 1.205 118 F HN 0.292 nan 8.300 nan 0.000 0.436 119 P HA 0.168 nan 4.420 nan 0.000 0.274 119 P C -2.344 174.891 177.300 -0.110 0.000 1.231 119 P CA -1.005 61.925 63.100 -0.284 0.000 0.790 119 P CB 0.098 31.290 31.700 -0.847 0.000 0.951 120 P HA -0.009 nan 4.420 nan 0.000 0.269 120 P C -0.434 176.770 177.300 -0.160 0.000 1.217 120 P CA 0.108 63.079 63.100 -0.215 0.000 0.783 120 P CB 0.356 31.790 31.700 -0.444 0.000 0.898 121 S N -0.048 115.577 115.700 -0.125 0.000 2.610 121 S HA 0.145 4.614 4.470 -0.002 0.000 0.273 121 S C 0.930 175.477 174.600 -0.088 0.000 1.274 121 S CA -0.633 57.515 58.200 -0.088 0.000 1.023 121 S CB 0.661 63.819 63.200 -0.070 0.000 0.962 121 S HN 0.382 nan 8.310 nan 0.000 0.523 122 D N 1.145 121.510 120.400 -0.058 0.000 2.123 122 D HA -0.180 4.459 4.640 -0.002 0.000 0.196 122 D C 1.666 177.937 176.300 -0.047 0.000 0.992 122 D CA 1.606 55.581 54.000 -0.043 0.000 0.833 122 D CB -0.186 40.600 40.800 -0.022 0.000 0.954 122 D HN 0.878 nan 8.370 nan 0.000 0.455 123 E N 0.758 120.930 120.200 -0.046 0.000 2.049 123 E HA -0.260 4.089 4.350 -0.002 0.000 0.198 123 E C 2.116 178.684 176.600 -0.053 0.000 1.007 123 E CA 1.267 57.641 56.400 -0.044 0.000 0.809 123 E CB -0.018 29.657 29.700 -0.042 0.000 0.749 123 E HN 0.244 nan 8.360 nan 0.000 0.450 124 Q N 0.263 120.020 119.800 -0.071 0.000 2.084 124 Q HA -0.182 4.157 4.340 -0.002 0.000 0.202 124 Q C 2.453 178.400 176.000 -0.088 0.000 0.978 124 Q CA 1.290 57.044 55.803 -0.081 0.000 0.844 124 Q CB -0.109 28.568 28.738 -0.102 0.000 0.898 124 Q HN 0.393 nan 8.270 nan 0.000 0.426 125 L N 1.061 122.222 121.223 -0.103 0.000 2.081 125 L HA -0.232 4.107 4.340 -0.002 0.000 0.212 125 L C 2.298 179.138 176.870 -0.051 0.000 1.080 125 L CA 1.932 56.715 54.840 -0.094 0.000 0.754 125 L CB -0.596 41.412 42.059 -0.085 0.000 0.893 125 L HN 0.312 nan 8.230 nan 0.000 0.433 126 K N -0.221 120.155 120.400 -0.039 0.000 2.551 126 K HA -0.006 4.313 4.320 -0.002 0.000 0.192 126 K C 1.640 178.224 176.600 -0.027 0.000 1.027 126 K CA 0.967 57.239 56.287 -0.025 0.000 1.059 126 K CB -0.069 32.420 32.500 -0.019 0.000 0.831 126 K HN 0.271 nan 8.250 nan 0.000 0.508 127 S N -0.465 115.213 115.700 -0.036 0.000 2.503 127 S HA 0.220 4.689 4.470 -0.002 0.000 0.217 127 S C 1.463 176.044 174.600 -0.031 0.000 0.999 127 S CA 0.177 58.357 58.200 -0.034 0.000 0.914 127 S CB 0.161 63.337 63.200 -0.041 0.000 0.782 127 S HN 0.580 nan 8.310 nan 0.000 0.520 128 G N 0.611 109.390 108.800 -0.034 0.000 2.192 128 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.193 128 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.193 128 G C 0.133 175.012 174.900 -0.036 0.000 0.999 128 G CA 0.132 45.215 45.100 -0.028 0.000 0.659 128 G HN 1.375 nan 8.290 nan 0.000 0.503 129 T N -2.549 111.972 114.554 -0.056 0.000 2.843 129 T HA 0.937 5.286 4.350 -0.002 0.000 0.302 129 T C -0.533 174.093 174.700 -0.123 0.000 1.232 129 T CA 0.248 62.306 62.100 -0.071 0.000 1.009 129 T CB 2.075 70.907 68.868 -0.060 0.000 1.254 129 T HN 1.879 nan 8.240 nan 0.000 0.504 130 A N 0.721 123.449 122.820 -0.154 0.000 2.435 130 A HA 0.844 5.163 4.320 -0.002 0.000 0.304 130 A C -0.467 176.992 177.584 -0.208 0.000 1.064 130 A CA -0.838 51.040 52.037 -0.265 0.000 0.727 130 A CB 1.827 20.536 19.000 -0.485 0.000 1.284 130 A HN 0.845 nan 8.150 nan 0.000 0.415 131 S N 0.258 115.834 115.700 -0.208 0.000 2.519 131 S HA 0.604 5.073 4.470 -0.002 0.000 0.309 131 S C -0.838 173.690 174.600 -0.120 0.000 1.100 131 S CA -0.436 57.682 58.200 -0.137 0.000 1.059 131 S CB 1.482 64.632 63.200 -0.084 0.000 1.008 131 S HN 0.710 nan 8.310 nan 0.000 0.478 132 V N 3.836 123.682 119.914 -0.114 0.000 2.378 132 V HA 0.509 4.627 4.120 -0.002 0.000 0.288 132 V C -0.500 175.682 176.094 0.146 0.000 1.016 132 V CA -0.697 61.597 62.300 -0.011 0.000 0.840 132 V CB 1.505 33.217 31.823 -0.186 0.000 0.994 132 V HN 0.652 nan 8.190 nan 0.000 0.431 133 V N 3.973 124.115 119.914 0.380 0.000 2.417 133 V HA 0.425 4.544 4.120 -0.002 0.000 0.291 133 V C -0.064 176.419 176.094 0.648 0.000 1.024 133 V CA -0.464 62.133 62.300 0.495 0.000 0.861 133 V CB 1.727 33.761 31.823 0.351 0.000 0.985 133 V HN 1.011 nan 8.190 nan 0.000 0.436 134 c N 6.973 125.931 118.600 0.596 0.000 2.382 134 c HA 0.835 5.403 4.570 -0.002 0.000 0.327 134 c C -0.563 173.695 174.090 0.280 0.000 1.250 134 c CA -0.559 55.960 56.329 0.316 0.000 1.707 134 c CB 0.629 43.091 42.510 -0.079 0.000 2.272 134 c HN 0.851 nan 8.230 nan 0.000 0.506 135 L N 6.351 127.747 121.223 0.289 0.000 2.333 135 L HA 0.735 5.073 4.340 -0.002 0.000 0.280 135 L C -1.256 175.765 176.870 0.251 0.000 1.004 135 L CA -0.214 54.811 54.840 0.308 0.000 0.820 135 L CB 1.500 43.816 42.059 0.428 0.000 1.247 135 L HN 0.600 nan 8.230 nan 0.000 0.416 136 L N 5.232 126.560 121.223 0.175 0.000 2.297 136 L HA 0.489 4.828 4.340 -0.002 0.000 0.277 136 L C -0.255 176.794 176.870 0.298 0.000 1.040 136 L CA -0.004 54.878 54.840 0.070 0.000 0.867 136 L CB 0.573 42.488 42.059 -0.242 0.000 1.244 136 L HN 0.600 nan 8.230 nan 0.000 0.433 137 N N 2.602 121.502 118.700 0.334 0.000 2.498 137 N HA 0.305 5.044 4.740 -0.002 0.000 0.287 137 N C -0.454 175.277 175.510 0.369 0.000 1.097 137 N CA -0.279 52.983 53.050 0.353 0.000 0.973 137 N CB 0.675 39.358 38.487 0.327 0.000 1.153 137 N HN 0.359 nan 8.380 nan 0.000 0.472 138 N N 1.733 120.603 118.700 0.283 0.000 2.664 138 N HA -0.240 4.499 4.740 -0.002 0.000 0.296 138 N C -1.260 174.406 175.510 0.260 0.000 1.153 138 N CA 1.019 54.178 53.050 0.182 0.000 0.765 138 N CB -1.217 37.344 38.487 0.124 0.000 0.962 138 N HN 0.436 nan 8.380 nan 0.000 0.564 139 F N -0.678 119.320 119.950 0.080 0.000 2.664 139 F HA 0.826 5.352 4.527 -0.002 0.000 0.317 139 F C -0.995 174.949 175.800 0.241 0.000 1.108 139 F CA -1.475 56.555 58.000 0.050 0.000 0.957 139 F CB 1.356 40.234 39.000 -0.203 0.000 1.365 139 F HN 0.101 nan 8.300 nan 0.000 0.475 140 Y N 1.686 122.138 120.300 0.253 0.000 2.521 140 Y HA 0.573 5.122 4.550 -0.002 0.000 0.332 140 Y C -3.040 173.141 175.900 0.468 0.000 1.121 140 Y CA -2.025 56.239 58.100 0.273 0.000 1.037 140 Y CB 2.647 41.192 38.460 0.141 0.000 1.330 140 Y HN 0.569 nan 8.280 nan 0.000 0.452 141 P HA 0.165 nan 4.420 nan 0.000 0.279 141 P C 0.185 177.362 177.300 -0.205 0.000 1.282 141 P CA -0.133 62.441 63.100 -0.876 0.000 0.788 141 P CB 1.310 32.602 31.700 -0.680 0.000 1.139 142 R N 0.120 120.358 120.500 -0.435 0.000 2.096 142 R HA -0.168 4.171 4.340 -0.002 0.000 0.240 142 R C 0.059 176.342 176.300 -0.027 0.000 1.139 142 R CA 1.529 57.326 56.100 -0.505 0.000 0.952 142 R CB -0.700 29.071 30.300 -0.881 0.000 0.854 142 R HN 0.493 nan 8.270 nan 0.000 0.436 143 E N 0.270 120.432 120.200 -0.064 0.000 2.694 143 E HA 0.088 4.437 4.350 -0.002 0.000 0.250 143 E C -0.830 175.855 176.600 0.142 0.000 0.963 143 E CA 1.010 57.411 56.400 0.001 0.000 0.949 143 E CB 0.791 30.444 29.700 -0.079 0.000 0.911 143 E HN 0.439 nan 8.360 nan 0.000 0.500 144 A N 3.404 126.293 122.820 0.115 0.000 2.604 144 A HA 0.609 4.928 4.320 -0.002 0.000 0.295 144 A C -1.147 176.448 177.584 0.017 0.000 1.067 144 A CA -0.915 51.182 52.037 0.101 0.000 0.683 144 A CB 1.530 20.581 19.000 0.085 0.000 1.281 144 A HN 0.414 nan 8.150 nan 0.000 0.407 145 K N 1.470 121.859 120.400 -0.018 0.000 2.376 145 K HA 0.690 5.009 4.320 -0.002 0.000 0.257 145 K C -1.793 174.767 176.600 -0.067 0.000 0.939 145 K CA -0.415 55.853 56.287 -0.031 0.000 0.809 145 K CB 1.769 34.250 32.500 -0.030 0.000 1.121 145 K HN 0.505 nan 8.250 nan 0.000 0.425 146 V N 4.605 124.480 119.914 -0.065 0.000 2.483 146 V HA 0.340 4.459 4.120 -0.002 0.000 0.297 146 V C -0.814 175.214 176.094 -0.110 0.000 1.027 146 V CA -0.800 61.422 62.300 -0.130 0.000 0.855 146 V CB 1.632 33.368 31.823 -0.145 0.000 0.995 146 V HN 0.814 nan 8.190 nan 0.000 0.424 147 Q N 2.794 122.499 119.800 -0.159 0.000 2.365 147 Q HA 0.505 4.844 4.340 -0.002 0.000 0.269 147 Q C -1.582 174.338 176.000 -0.134 0.000 1.061 147 Q CA -0.600 55.162 55.803 -0.068 0.000 0.816 147 Q CB 2.983 31.705 28.738 -0.027 0.000 1.325 147 Q HN 0.695 nan 8.270 nan 0.000 0.446 148 W N 1.376 122.685 121.300 0.015 0.000 2.516 148 W HA 0.451 5.109 4.660 -0.002 0.000 0.343 148 W C -0.031 176.483 176.519 -0.008 0.000 1.094 148 W CA -0.459 56.898 57.345 0.021 0.000 1.250 148 W CB 1.233 30.727 29.460 0.057 0.000 1.308 148 W HN 0.087 nan 8.180 nan 0.000 0.588 149 K N 2.508 123.067 120.400 0.265 0.000 2.535 149 K HA 0.495 4.814 4.320 -0.002 0.000 0.250 149 K C -1.411 175.196 176.600 0.012 0.000 0.948 149 K CA -0.888 55.451 56.287 0.087 0.000 0.796 149 K CB 1.656 34.159 32.500 0.005 0.000 1.216 149 K HN 0.403 nan 8.250 nan 0.000 0.432 150 V N -1.031 118.825 119.914 -0.096 0.000 2.531 150 V HA 0.442 4.561 4.120 -0.002 0.000 0.301 150 V C -0.019 175.880 176.094 -0.324 0.000 1.034 150 V CA -0.667 61.441 62.300 -0.321 0.000 0.865 150 V CB 1.536 33.146 31.823 -0.355 0.000 0.995 150 V HN 0.821 nan 8.190 nan 0.000 0.424 151 D N 3.310 123.497 120.400 -0.355 0.000 2.882 151 D HA -0.249 4.390 4.640 -0.002 0.000 0.229 151 D C 0.858 177.038 176.300 -0.201 0.000 1.167 151 D CA 1.430 55.256 54.000 -0.289 0.000 0.759 151 D CB -0.902 39.662 40.800 -0.393 0.000 1.088 151 D HN 1.057 nan 8.370 nan 0.000 0.425 152 N N -2.868 115.737 118.700 -0.158 0.000 2.948 152 N HA -0.208 4.531 4.740 -0.002 0.000 0.239 152 N C 0.167 175.626 175.510 -0.085 0.000 0.954 152 N CA 1.255 54.243 53.050 -0.104 0.000 0.941 152 N CB -1.256 37.177 38.487 -0.091 0.000 1.101 152 N HN 0.538 nan 8.380 nan 0.000 0.579 153 A N 1.053 123.813 122.820 -0.100 0.000 2.276 153 A HA 0.521 4.840 4.320 -0.002 0.000 0.300 153 A C 0.582 178.154 177.584 -0.019 0.000 1.235 153 A CA -0.384 51.614 52.037 -0.065 0.000 0.867 153 A CB 0.535 19.484 19.000 -0.086 0.000 1.137 153 A HN 0.314 nan 8.150 nan 0.000 0.527 154 L N 3.688 124.911 121.223 0.000 0.000 2.485 154 L HA 0.105 4.444 4.340 -0.002 0.000 0.279 154 L C 0.003 176.906 176.870 0.055 0.000 1.124 154 L CA -0.567 54.293 54.840 0.034 0.000 0.888 154 L CB 0.279 42.351 42.059 0.022 0.000 1.217 154 L HN 0.688 nan 8.230 nan 0.000 0.464 155 Q N 3.222 123.080 119.800 0.097 0.000 2.421 155 Q HA 0.190 4.529 4.340 -0.002 0.000 0.255 155 Q C -0.368 175.689 176.000 0.096 0.000 1.013 155 Q CA 0.129 55.990 55.803 0.097 0.000 0.895 155 Q CB 1.424 30.237 28.738 0.124 0.000 1.271 155 Q HN 0.638 nan 8.270 nan 0.000 0.460 156 S N -1.046 114.696 115.700 0.070 0.000 2.566 156 S HA 0.527 4.996 4.470 -0.002 0.000 0.273 156 S C 0.267 174.897 174.600 0.050 0.000 1.157 156 S CA 0.383 58.621 58.200 0.064 0.000 0.938 156 S CB 0.884 64.112 63.200 0.048 0.000 1.087 156 S HN 0.890 nan 8.310 nan 0.000 0.474 157 G N 4.041 112.872 108.800 0.053 0.000 2.179 157 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.260 157 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.260 157 G C 0.380 175.299 174.900 0.031 0.000 0.977 157 G CA 0.624 45.747 45.100 0.040 0.000 0.641 157 G HN 1.077 nan 8.290 nan 0.000 0.533 158 N N 0.186 118.903 118.700 0.028 0.000 2.214 158 N HA 0.251 4.990 4.740 -0.002 0.000 0.214 158 N C 0.430 175.926 175.510 -0.024 0.000 1.132 158 N CA 0.789 53.837 53.050 -0.002 0.000 0.856 158 N CB 0.321 38.798 38.487 -0.016 0.000 1.020 158 N HN 0.943 nan 8.380 nan 0.000 0.509 159 S N -0.960 114.757 115.700 0.028 0.000 2.526 159 S HA 0.529 4.998 4.470 -0.002 0.000 0.293 159 S C -0.760 173.901 174.600 0.101 0.000 1.092 159 S CA -0.748 57.490 58.200 0.063 0.000 0.980 159 S CB 2.601 65.916 63.200 0.191 0.000 1.048 159 S HN 0.131 nan 8.310 nan 0.000 0.483 160 Q N 0.670 120.533 119.800 0.105 0.000 2.377 160 Q HA 0.504 4.843 4.340 -0.002 0.000 0.271 160 Q C -1.121 174.954 176.000 0.126 0.000 1.077 160 Q CA -0.646 55.215 55.803 0.096 0.000 0.820 160 Q CB 2.178 30.954 28.738 0.064 0.000 1.347 160 Q HN 0.792 nan 8.270 nan 0.000 0.444 161 E N 0.494 120.758 120.200 0.107 0.000 2.277 161 E HA 0.564 4.913 4.350 -0.002 0.000 0.266 161 E C -1.387 175.268 176.600 0.092 0.000 0.901 161 E CA -0.670 55.798 56.400 0.114 0.000 0.782 161 E CB 2.397 32.162 29.700 0.108 0.000 1.228 161 E HN 0.286 nan 8.360 nan 0.000 0.424 162 S N 1.159 116.919 115.700 0.101 0.000 2.547 162 S HA 0.511 4.980 4.470 -0.002 0.000 0.281 162 S C -1.389 173.274 174.600 0.105 0.000 1.118 162 S CA -0.612 57.640 58.200 0.088 0.000 0.947 162 S CB 1.251 64.498 63.200 0.079 0.000 1.053 162 S HN 0.256 nan 8.310 nan 0.000 0.482 163 V N 4.153 124.122 119.914 0.091 0.000 2.487 163 V HA 0.505 4.624 4.120 -0.002 0.000 0.298 163 V C 0.644 176.802 176.094 0.107 0.000 1.028 163 V CA -0.824 61.540 62.300 0.106 0.000 0.860 163 V CB 1.547 33.406 31.823 0.060 0.000 0.991 163 V HN 1.023 nan 8.190 nan 0.000 0.427 164 T N 1.525 116.159 114.554 0.134 0.000 2.856 164 T HA 0.267 4.616 4.350 -0.002 0.000 0.306 164 T C 0.102 174.914 174.700 0.186 0.000 1.062 164 T CA -0.529 61.648 62.100 0.128 0.000 1.083 164 T CB 0.786 69.720 68.868 0.110 0.000 0.984 164 T HN 0.602 nan 8.240 nan 0.000 0.542 165 E N 0.935 121.220 120.200 0.142 0.000 2.392 165 E HA 0.069 4.418 4.350 -0.002 0.000 0.256 165 E C 0.308 176.984 176.600 0.128 0.000 1.145 165 E CA -0.306 56.197 56.400 0.172 0.000 0.929 165 E CB 0.483 30.243 29.700 0.101 0.000 0.998 165 E HN 0.788 nan 8.360 nan 0.000 0.442 166 Q N 1.505 121.357 119.800 0.086 0.000 2.286 166 Q HA -0.088 4.251 4.340 -0.002 0.000 0.290 166 Q C -0.351 175.537 176.000 -0.186 0.000 1.049 166 Q CA 0.134 55.739 55.803 -0.330 0.000 0.923 166 Q CB 0.538 29.078 28.738 -0.330 0.000 1.183 166 Q HN 0.250 nan 8.270 nan 0.000 0.383 167 D N 1.937 122.199 120.400 -0.230 0.000 2.350 167 D HA 0.036 4.675 4.640 -0.002 0.000 0.249 167 D C 0.069 176.308 176.300 -0.102 0.000 1.119 167 D CA 0.150 54.077 54.000 -0.122 0.000 0.886 167 D CB 1.402 42.137 40.800 -0.108 0.000 1.195 167 D HN 0.617 nan 8.370 nan 0.000 0.437 168 S N 2.841 118.507 115.700 -0.056 0.000 2.406 168 S HA -0.146 4.323 4.470 -0.002 0.000 0.228 168 S C 1.691 176.268 174.600 -0.038 0.000 1.020 168 S CA 0.816 58.993 58.200 -0.038 0.000 0.965 168 S CB 0.090 63.283 63.200 -0.012 0.000 0.798 168 S HN 0.633 nan 8.310 nan 0.000 0.488 169 K N 0.827 121.205 120.400 -0.037 0.000 2.116 169 K HA 0.084 4.403 4.320 -0.002 0.000 0.203 169 K C 0.860 177.435 176.600 -0.041 0.000 1.052 169 K CA 1.350 57.619 56.287 -0.030 0.000 0.952 169 K CB -0.009 32.480 32.500 -0.019 0.000 0.729 169 K HN 0.085 nan 8.250 nan 0.000 0.446 170 D N 0.101 120.466 120.400 -0.058 0.000 2.423 170 D HA 0.091 4.730 4.640 -0.002 0.000 0.212 170 D C -0.168 176.065 176.300 -0.112 0.000 1.060 170 D CA 0.358 54.318 54.000 -0.068 0.000 0.872 170 D CB 0.753 41.521 40.800 -0.053 0.000 1.012 170 D HN 0.113 nan 8.370 nan 0.000 0.503 171 S N -0.069 115.545 115.700 -0.144 0.000 3.490 171 S HA -0.147 4.322 4.470 -0.002 0.000 0.301 171 S C 0.548 174.987 174.600 -0.268 0.000 1.233 171 S CA 1.061 59.139 58.200 -0.204 0.000 0.914 171 S CB -1.828 61.250 63.200 -0.203 0.000 1.047 171 S HN 0.565 nan 8.310 nan 0.000 0.602 172 T N -1.609 112.790 114.554 -0.260 0.000 2.938 172 T HA 0.813 5.162 4.350 -0.002 0.000 0.285 172 T C -0.444 173.956 174.700 -0.500 0.000 1.028 172 T CA -0.686 61.253 62.100 -0.269 0.000 1.005 172 T CB 1.312 70.123 68.868 -0.095 0.000 1.157 172 T HN 0.119 nan 8.240 nan 0.000 0.550 173 Y N -0.684 119.435 120.300 -0.302 0.000 2.621 173 Y HA 0.731 5.280 4.550 -0.002 0.000 0.334 173 Y C 0.506 176.131 175.900 -0.459 0.000 1.074 173 Y CA -0.878 56.975 58.100 -0.411 0.000 1.149 173 Y CB 2.492 40.596 38.460 -0.594 0.000 1.302 173 Y HN 0.811 nan 8.280 nan 0.000 0.501 174 S N 1.221 116.950 115.700 0.048 0.000 2.588 174 S HA 0.762 5.230 4.470 -0.002 0.000 0.275 174 S C -1.803 173.018 174.600 0.368 0.000 1.130 174 S CA -0.773 57.604 58.200 0.296 0.000 0.855 174 S CB 2.086 65.404 63.200 0.197 0.000 1.116 174 S HN 0.579 nan 8.310 nan 0.000 0.472 175 L N 1.829 123.312 121.223 0.433 0.000 2.465 175 L HA 0.814 5.153 4.340 -0.002 0.000 0.257 175 L C -1.269 175.731 176.870 0.216 0.000 0.988 175 L CA -0.294 54.724 54.840 0.298 0.000 0.827 175 L CB 2.090 44.348 42.059 0.332 0.000 1.397 175 L HN 0.823 nan 8.230 nan 0.000 0.410 176 S N 1.336 117.144 115.700 0.180 0.000 2.521 176 S HA 0.688 5.157 4.470 -0.002 0.000 0.295 176 S C -0.947 173.770 174.600 0.194 0.000 1.098 176 S CA -0.593 57.719 58.200 0.186 0.000 0.999 176 S CB 1.829 65.126 63.200 0.162 0.000 1.034 176 S HN 0.625 nan 8.310 nan 0.000 0.483 177 S N 1.914 117.766 115.700 0.254 0.000 2.596 177 S HA 0.653 5.122 4.470 -0.002 0.000 0.318 177 S C -0.897 173.988 174.600 0.476 0.000 1.097 177 S CA -0.406 57.999 58.200 0.342 0.000 1.080 177 S CB 0.797 64.197 63.200 0.333 0.000 0.991 177 S HN 0.805 nan 8.310 nan 0.000 0.471 178 T N 5.460 120.203 114.554 0.316 0.000 2.770 178 T HA 0.434 4.783 4.350 -0.002 0.000 0.283 178 T C -0.737 173.973 174.700 0.016 0.000 0.988 178 T CA -0.413 61.800 62.100 0.187 0.000 0.957 178 T CB 0.982 69.912 68.868 0.103 0.000 0.930 178 T HN 0.543 nan 8.240 nan 0.000 0.443 179 L N 4.779 125.848 121.223 -0.256 0.000 2.264 179 L HA 0.594 4.933 4.340 -0.002 0.000 0.289 179 L C 0.302 177.010 176.870 -0.269 0.000 1.044 179 L CA -0.080 54.460 54.840 -0.499 0.000 0.807 179 L CB 0.951 42.270 42.059 -1.233 0.000 1.192 179 L HN 0.744 nan 8.230 nan 0.000 0.425 180 T N 4.276 118.731 114.554 -0.164 0.000 2.758 180 T HA 0.718 5.067 4.350 -0.002 0.000 0.285 180 T C -0.330 174.325 174.700 -0.075 0.000 0.981 180 T CA -0.628 61.408 62.100 -0.106 0.000 0.965 180 T CB 0.543 69.372 68.868 -0.065 0.000 0.927 180 T HN 0.512 nan 8.240 nan 0.000 0.448 181 L N 2.270 123.457 121.223 -0.061 0.000 2.327 181 L HA 0.662 5.001 4.340 -0.002 0.000 0.258 181 L C 0.518 177.379 176.870 -0.015 0.000 1.024 181 L CA -1.365 53.471 54.840 -0.008 0.000 0.825 181 L CB 2.510 44.614 42.059 0.075 0.000 1.386 181 L HN 0.876 nan 8.230 nan 0.000 0.417 182 S N -0.641 115.062 115.700 0.005 0.000 2.592 182 S HA 0.142 4.611 4.470 -0.002 0.000 0.271 182 S C 0.760 175.377 174.600 0.027 0.000 1.326 182 S CA -0.544 57.655 58.200 -0.001 0.000 1.024 182 S CB 1.456 64.654 63.200 -0.003 0.000 0.921 182 S HN 0.760 nan 8.310 nan 0.000 0.527 183 K N 1.309 121.715 120.400 0.010 0.000 2.160 183 K HA -0.178 4.141 4.320 -0.002 0.000 0.206 183 K C 1.937 178.589 176.600 0.087 0.000 1.047 183 K CA 1.368 57.681 56.287 0.044 0.000 0.930 183 K CB -0.790 31.718 32.500 0.013 0.000 0.720 183 K HN 0.767 nan 8.250 nan 0.000 0.450 184 A N 1.972 124.813 122.820 0.036 0.000 1.821 184 A HA -0.208 4.111 4.320 -0.002 0.000 0.215 184 A C 1.630 179.196 177.584 -0.029 0.000 1.216 184 A CA 2.052 54.094 52.037 0.010 0.000 0.615 184 A CB -1.153 17.843 19.000 -0.007 0.000 0.862 184 A HN 0.432 nan 8.150 nan 0.000 0.450 185 D N -1.713 118.641 120.400 -0.076 0.000 2.200 185 D HA -0.254 4.385 4.640 -0.002 0.000 0.192 185 D C 1.615 177.740 176.300 -0.292 0.000 1.008 185 D CA 2.137 55.987 54.000 -0.250 0.000 0.872 185 D CB -0.427 40.289 40.800 -0.140 0.000 0.923 185 D HN 0.623 nan 8.370 nan 0.000 0.447 186 Y N 1.068 121.303 120.300 -0.108 0.000 2.314 186 Y HA -0.075 4.475 4.550 -0.001 0.000 0.293 186 Y C 1.752 177.707 175.900 0.091 0.000 1.129 186 Y CA 1.250 59.380 58.100 0.050 0.000 1.201 186 Y CB 0.172 38.633 38.460 0.001 0.000 0.999 186 Y HN 0.005 nan 8.280 nan 0.000 0.541 187 E N 0.092 120.331 120.200 0.066 0.000 2.371 187 E HA -0.094 4.255 4.350 -0.002 0.000 0.194 187 E C 1.565 178.159 176.600 -0.010 0.000 1.012 187 E CA 0.802 57.219 56.400 0.029 0.000 0.860 187 E CB 0.045 29.800 29.700 0.093 0.000 0.811 187 E HN 0.615 nan 8.360 nan 0.000 0.502 188 K N 0.026 120.399 120.400 -0.045 0.000 2.393 188 K HA 0.102 4.421 4.320 -0.002 0.000 0.193 188 K C 0.501 177.202 176.600 0.167 0.000 1.026 188 K CA 0.272 56.571 56.287 0.020 0.000 1.064 188 K CB 0.187 32.685 32.500 -0.003 0.000 0.833 188 K HN 0.132 nan 8.250 nan 0.000 0.521 189 H N 0.323 119.356 119.070 -0.061 0.000 2.693 189 H HA 0.272 4.827 4.556 -0.002 0.000 0.348 189 H C 0.328 175.576 175.328 -0.134 0.000 1.222 189 H CA -1.067 54.900 56.048 -0.135 0.000 1.270 189 H CB 1.899 31.535 29.762 -0.211 0.000 1.798 189 H HN 0.019 nan 8.280 nan 0.000 0.592 190 K N -0.532 119.815 120.400 -0.089 0.000 2.703 190 K HA 0.174 4.493 4.320 -0.002 0.000 0.196 190 K C -0.500 176.052 176.600 -0.080 0.000 1.457 190 K CA 0.066 56.340 56.287 -0.021 0.000 1.115 190 K CB 0.473 32.966 32.500 -0.012 0.000 1.661 190 K HN 0.154 nan 8.250 nan 0.000 0.552 191 V N 3.625 123.377 119.914 -0.270 0.000 2.368 191 V HA 0.263 4.382 4.120 -0.002 0.000 0.266 191 V C -1.289 174.511 176.094 -0.491 0.000 1.045 191 V CA -0.395 61.745 62.300 -0.268 0.000 0.899 191 V CB -0.304 31.409 31.823 -0.184 0.000 1.006 191 V HN 0.134 nan 8.190 nan 0.000 0.470 192 Y N 3.377 123.427 120.300 -0.417 0.000 2.342 192 Y HA 0.715 5.264 4.550 -0.001 0.000 0.338 192 Y C 0.432 176.185 175.900 -0.245 0.000 0.965 192 Y CA -0.466 57.424 58.100 -0.349 0.000 1.159 192 Y CB 1.669 39.780 38.460 -0.581 0.000 1.157 192 Y HN 0.672 nan 8.280 nan 0.000 0.486 193 A N 2.151 125.017 122.820 0.077 0.000 2.365 193 A HA 0.691 5.010 4.320 -0.002 0.000 0.318 193 A C -1.315 176.236 177.584 -0.055 0.000 1.091 193 A CA -0.733 51.309 52.037 0.008 0.000 0.763 193 A CB 1.102 20.070 19.000 -0.052 0.000 1.248 193 A HN 0.842 nan 8.150 nan 0.000 0.442 194 c N 1.968 120.404 118.600 -0.274 0.000 2.319 194 c HA 0.687 5.256 4.570 -0.002 0.000 0.323 194 c C -0.393 173.482 174.090 -0.359 0.000 1.277 194 c CA -0.346 55.617 56.329 -0.609 0.000 1.517 194 c CB -0.291 41.754 42.510 -0.776 0.000 2.206 194 c HN 0.856 nan 8.230 nan 0.000 0.486 195 E N 3.974 123.981 120.200 -0.323 0.000 2.158 195 E HA 0.529 4.878 4.350 -0.002 0.000 0.271 195 E C -1.079 175.397 176.600 -0.205 0.000 0.911 195 E CA -0.456 55.819 56.400 -0.208 0.000 0.767 195 E CB 2.007 31.622 29.700 -0.141 0.000 1.120 195 E HN 0.552 nan 8.360 nan 0.000 0.405 196 V N 2.954 122.762 119.914 -0.176 0.000 2.409 196 V HA 0.320 4.439 4.120 -0.002 0.000 0.291 196 V C 0.041 176.072 176.094 -0.106 0.000 1.020 196 V CA -0.738 61.464 62.300 -0.163 0.000 0.848 196 V CB 1.488 33.191 31.823 -0.201 0.000 0.990 196 V HN 0.786 nan 8.190 nan 0.000 0.430 197 T N 1.385 115.893 114.554 -0.076 0.000 2.797 197 T HA 0.701 5.050 4.350 -0.002 0.000 0.279 197 T C -0.765 173.945 174.700 0.017 0.000 0.991 197 T CA -0.576 61.502 62.100 -0.036 0.000 0.979 197 T CB 1.589 70.431 68.868 -0.042 0.000 0.943 197 T HN 0.821 nan 8.240 nan 0.000 0.444 198 H N 1.886 120.905 119.070 -0.084 0.000 3.094 198 H HA 0.164 4.719 4.556 -0.002 0.000 0.346 198 H C 0.204 175.518 175.328 -0.023 0.000 1.238 198 H CA -0.425 55.584 56.048 -0.065 0.000 1.209 198 H CB 2.094 31.785 29.762 -0.118 0.000 1.911 198 H HN 0.574 nan 8.280 nan 0.000 0.540 199 Q N 2.314 121.803 119.800 -0.519 0.000 2.173 199 Q HA -0.084 4.255 4.340 -0.002 0.000 0.208 199 Q C 1.965 177.957 176.000 -0.013 0.000 0.989 199 Q CA 2.106 57.759 55.803 -0.250 0.000 0.872 199 Q CB -0.193 28.363 28.738 -0.303 0.000 0.909 199 Q HN 0.739 nan 8.270 nan 0.000 0.420 200 G N -0.857 108.077 108.800 0.222 0.000 2.920 200 G HA2 0.169 4.127 3.960 -0.002 0.000 0.208 200 G HA3 0.169 4.127 3.960 -0.002 0.000 0.208 200 G C -0.093 174.896 174.900 0.148 0.000 1.159 200 G CA -0.151 45.092 45.100 0.239 0.000 0.784 200 G HN 0.152 nan 8.290 nan 0.000 0.535 201 L N 1.469 122.765 121.223 0.123 0.000 2.287 201 L HA 0.223 4.562 4.340 -0.002 0.000 0.287 201 L C 1.571 178.455 176.870 0.022 0.000 1.022 201 L CA -0.576 54.295 54.840 0.053 0.000 0.814 201 L CB 1.976 44.056 42.059 0.035 0.000 1.217 201 L HN 0.147 nan 8.230 nan 0.000 0.420 202 S N 0.546 116.253 115.700 0.012 0.000 2.507 202 S HA -0.028 4.441 4.470 -0.002 0.000 0.235 202 S C 0.564 175.160 174.600 -0.008 0.000 0.988 202 S CA 0.397 58.598 58.200 0.002 0.000 0.944 202 S CB -0.275 62.925 63.200 0.001 0.000 0.762 202 S HN 0.742 nan 8.310 nan 0.000 0.526 203 S N -0.029 115.664 115.700 -0.012 0.000 2.579 203 S HA 0.428 4.897 4.470 -0.002 0.000 0.290 203 S C -3.516 171.066 174.600 -0.030 0.000 1.123 203 S CA -1.425 56.762 58.200 -0.022 0.000 0.894 203 S CB 0.661 63.847 63.200 -0.023 0.000 1.095 203 S HN 0.096 nan 8.310 nan 0.000 0.450 204 P HA 0.159 nan 4.420 nan 0.000 0.260 204 P C 0.505 177.765 177.300 -0.067 0.000 1.185 204 P CA 0.009 63.078 63.100 -0.053 0.000 0.763 204 P CB 0.142 31.808 31.700 -0.057 0.000 0.776 205 V N 1.800 121.664 119.914 -0.082 0.000 2.686 205 V HA 0.581 4.700 4.120 -0.002 0.000 0.295 205 V C 0.084 176.108 176.094 -0.117 0.000 1.057 205 V CA -0.104 62.139 62.300 -0.095 0.000 1.012 205 V CB 1.128 32.886 31.823 -0.109 0.000 1.006 205 V HN 0.513 nan 8.190 nan 0.000 0.477 206 T N 4.135 118.623 114.554 -0.111 0.000 2.861 206 T HA 0.527 4.876 4.350 -0.002 0.000 0.287 206 T C -0.616 174.014 174.700 -0.116 0.000 1.003 206 T CA -0.680 61.347 62.100 -0.122 0.000 0.977 206 T CB 1.501 70.309 68.868 -0.100 0.000 0.996 206 T HN 0.744 nan 8.240 nan 0.000 0.448 207 K N 2.425 122.746 120.400 -0.132 0.000 2.292 207 K HA 0.771 5.090 4.320 -0.002 0.000 0.257 207 K C -0.492 176.081 176.600 -0.046 0.000 0.940 207 K CA -0.575 55.656 56.287 -0.094 0.000 0.811 207 K CB 1.977 34.406 32.500 -0.119 0.000 1.120 207 K HN 0.885 nan 8.250 nan 0.000 0.428 208 S N 1.308 117.015 115.700 0.013 0.000 2.656 208 S HA 0.824 5.293 4.470 -0.002 0.000 0.273 208 S C -0.934 173.752 174.600 0.144 0.000 1.168 208 S CA -0.915 57.298 58.200 0.022 0.000 0.817 208 S CB 1.377 64.548 63.200 -0.048 0.000 1.146 208 S HN 0.474 nan 8.310 nan 0.000 0.475 209 F N -1.265 118.765 119.950 0.134 0.000 2.741 209 F HA 0.721 5.247 4.527 -0.001 0.000 0.313 209 F C -1.396 174.501 175.800 0.161 0.000 1.153 209 F CA -1.085 56.987 58.000 0.119 0.000 0.931 209 F CB 0.580 39.649 39.000 0.115 0.000 1.335 209 F HN 0.565 nan 8.300 nan 0.000 0.460 210 N N 0.468 119.437 118.700 0.447 0.000 2.472 210 N HA 0.307 5.046 4.740 -0.002 0.000 0.289 210 N C -0.735 175.079 175.510 0.507 0.000 1.156 210 N CA -0.837 52.401 53.050 0.313 0.000 0.940 210 N CB 2.126 40.718 38.487 0.175 0.000 1.200 210 N HN 0.727 nan 8.380 nan 0.000 0.511 211 R N 1.263 121.973 120.500 0.351 0.000 4.902 211 R HA 0.059 4.398 4.340 -0.002 0.000 0.201 211 R C -0.672 175.744 176.300 0.193 0.000 2.020 211 R CA -0.372 55.908 56.100 0.300 0.000 1.674 211 R CB -1.050 29.322 30.300 0.120 0.000 1.349 211 R HN 0.420 nan 8.270 nan 0.000 0.813 212 N N 3.037 121.851 118.700 0.190 0.000 2.223 212 N HA -0.140 4.599 4.740 -0.002 0.000 0.271 212 N C -0.729 174.835 175.510 0.090 0.000 1.315 212 N CA 1.217 54.336 53.050 0.115 0.000 0.835 212 N CB 0.187 38.730 38.487 0.092 0.000 1.066 212 N HN 0.459 nan 8.380 nan 0.000 0.486 213 E N 0.000 120.243 120.200 0.072 0.000 2.725 213 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 213 E CA 0.000 56.436 56.400 0.060 0.000 0.976 213 E CB 0.000 29.732 29.700 0.053 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440