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 1m4w_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTTITQNQTG YDNGYFYSFW TDAPGTVSMT LHSGGSYSTS WRNTGNFVAG DATA SEQUENCE KGWSTGGRRT VTYNASFNPS GNAYLTLYGW TRNPLVEYYI VESWGTYRPT DATA SEQUENCE GTYKGTVTTD GGTYDIYETW RYNAPSIEGT RTFQQFWSVR QQKRTSGTIT DATA SEQUENCE IGNHFDAWAR AGMNLGSHDY QIMATEGYQS SGSSTVSISE GGNPGNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.217 176.300 -0.138 0.000 2.045 1 D CA 0.000 53.952 54.000 -0.079 0.000 0.868 1 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 2 T N -0.399 114.077 114.554 -0.130 0.000 2.778 2 T HA -0.056 4.222 4.350 -0.120 0.000 0.269 2 T C 1.021 175.589 174.700 -0.219 0.000 1.050 2 T CA 1.492 63.487 62.100 -0.175 0.000 1.137 2 T CB -0.783 68.020 68.868 -0.109 0.000 0.860 2 T HN 0.085 nan 8.240 nan 0.000 0.468 3 T N 3.013 117.458 114.554 -0.182 0.000 2.832 3 T HA 0.577 4.856 4.350 -0.120 0.000 0.313 3 T C -0.013 174.524 174.700 -0.271 0.000 1.035 3 T CA -0.521 61.455 62.100 -0.207 0.000 0.950 3 T CB 0.194 68.978 68.868 -0.141 0.000 0.984 3 T HN 0.327 nan 8.240 nan 0.000 0.486 4 I N 3.363 123.687 120.570 -0.410 0.000 2.365 4 I HA 0.302 4.401 4.170 -0.120 0.000 0.291 4 I C 1.382 177.012 176.117 -0.812 0.000 1.004 4 I CA -0.409 60.552 61.300 -0.566 0.000 1.311 4 I CB 1.444 39.038 38.000 -0.676 0.000 1.401 4 I HN 0.661 nan 8.210 nan 0.000 0.491 5 T N 0.542 114.760 114.554 -0.561 0.000 3.130 5 T HA 0.248 4.526 4.350 -0.120 0.000 0.288 5 T C 0.333 174.995 174.700 -0.063 0.000 0.936 5 T CA -0.376 61.507 62.100 -0.363 0.000 0.897 5 T CB 0.375 69.141 68.868 -0.170 0.000 1.178 5 T HN 0.444 nan 8.240 nan 0.000 0.543 6 Q N 1.605 121.370 119.800 -0.058 0.000 2.387 6 Q HA 0.457 4.725 4.340 -0.120 0.000 0.273 6 Q C -0.832 175.320 176.000 0.253 0.000 1.089 6 Q CA -0.834 55.028 55.803 0.099 0.000 0.824 6 Q CB 1.346 30.099 28.738 0.024 0.000 1.367 6 Q HN 0.175 nan 8.270 nan 0.000 0.443 7 N N 2.512 121.333 118.700 0.202 0.000 2.294 7 N HA -0.076 4.592 4.740 -0.120 0.000 0.263 7 N C -0.273 175.356 175.510 0.198 0.000 1.281 7 N CA 0.879 54.059 53.050 0.216 0.000 0.846 7 N CB 0.415 38.985 38.487 0.139 0.000 1.061 7 N HN 0.463 nan 8.380 nan 0.000 0.478 8 Q N 0.532 120.469 119.800 0.229 0.000 2.545 8 Q HA 0.356 4.625 4.340 -0.120 0.000 0.273 8 Q C -1.518 174.498 176.000 0.026 0.000 0.975 8 Q CA -0.691 55.186 55.803 0.124 0.000 0.876 8 Q CB 1.451 30.269 28.738 0.134 0.000 1.472 8 Q HN 0.689 nan 8.270 nan 0.000 0.389 9 T N -0.910 113.532 114.554 -0.186 0.000 2.865 9 T HA 0.999 5.277 4.350 -0.120 0.000 0.294 9 T C -0.002 174.141 174.700 -0.929 0.000 1.119 9 T CA 0.017 61.734 62.100 -0.638 0.000 1.007 9 T CB 2.033 70.664 68.868 -0.395 0.000 1.225 9 T HN 1.040 nan 8.240 nan 0.000 0.515 10 G N -0.264 107.567 108.800 -1.615 0.000 2.336 10 G HA2 0.451 4.339 3.960 -0.120 0.000 0.286 10 G HA3 0.451 4.339 3.960 -0.120 0.000 0.286 10 G C -2.483 171.708 174.900 -1.182 0.000 1.269 10 G CA -0.917 43.523 45.100 -1.100 0.000 0.873 10 G HN 0.782 nan 8.290 nan 0.000 0.494 11 Y N 0.170 120.364 120.300 -0.176 0.000 2.425 11 Y HA 0.641 5.120 4.550 -0.118 0.000 0.344 11 Y C -0.851 175.204 175.900 0.258 0.000 0.969 11 Y CA -0.581 57.572 58.100 0.089 0.000 1.052 11 Y CB 2.783 41.299 38.460 0.094 0.000 1.215 11 Y HN 0.539 nan 8.280 nan 0.000 0.451 12 D N 2.060 122.706 120.400 0.409 0.000 2.575 12 D HA 0.280 4.848 4.640 -0.120 0.000 0.250 12 D C -0.739 175.716 176.300 0.259 0.000 1.279 12 D CA -0.504 53.656 54.000 0.267 0.000 0.925 12 D CB 0.344 41.215 40.800 0.120 0.000 1.261 12 D HN 0.710 nan 8.370 nan 0.000 0.567 13 N N 2.900 121.726 118.700 0.209 0.000 2.725 13 N HA -0.238 4.431 4.740 -0.120 0.000 0.249 13 N C 0.891 176.546 175.510 0.241 0.000 1.103 13 N CA 0.588 53.764 53.050 0.210 0.000 0.707 13 N CB -0.735 37.883 38.487 0.218 0.000 1.043 13 N HN 0.768 nan 8.380 nan 0.000 0.553 14 G N -2.022 106.892 108.800 0.190 0.000 2.234 14 G HA2 -0.342 3.546 3.960 -0.120 0.000 0.235 14 G HA3 -0.342 3.546 3.960 -0.120 0.000 0.235 14 G C -0.210 174.684 174.900 -0.009 0.000 0.997 14 G CA 0.275 45.410 45.100 0.058 0.000 0.623 14 G HN 0.406 nan 8.290 nan 0.000 0.514 15 Y N 0.111 120.499 120.300 0.146 0.000 2.342 15 Y HA 0.656 5.133 4.550 -0.122 0.000 0.334 15 Y C 0.483 176.432 175.900 0.081 0.000 1.067 15 Y CA -1.309 56.807 58.100 0.027 0.000 1.128 15 Y CB 0.978 39.379 38.460 -0.099 0.000 1.200 15 Y HN 0.192 nan 8.280 nan 0.000 0.464 16 F N 5.036 124.940 119.950 -0.077 0.000 2.450 16 F HA 0.392 4.845 4.527 -0.124 0.000 0.339 16 F C -0.778 174.871 175.800 -0.253 0.000 1.146 16 F CA -0.859 56.870 58.000 -0.452 0.000 1.267 16 F CB 0.252 38.990 39.000 -0.437 0.000 1.178 16 F HN 0.418 nan 8.300 nan 0.000 0.585 17 Y N 1.661 121.157 120.300 -1.341 0.000 2.562 17 Y HA 0.652 5.130 4.550 -0.120 0.000 0.345 17 Y C -1.354 173.792 175.900 -1.257 0.000 1.045 17 Y CA -1.451 56.057 58.100 -0.986 0.000 1.028 17 Y CB 1.188 39.312 38.460 -0.559 0.000 1.297 17 Y HN 0.627 nan 8.280 nan 0.000 0.463 18 S N 3.092 118.437 115.700 -0.593 0.000 2.540 18 S HA 0.765 5.163 4.470 -0.120 0.000 0.275 18 S C -2.278 172.297 174.600 -0.042 0.000 1.123 18 S CA -0.519 57.415 58.200 -0.443 0.000 0.907 18 S CB 1.007 63.827 63.200 -0.634 0.000 1.081 18 S HN 0.780 nan 8.310 nan 0.000 0.476 19 F N 4.560 124.471 119.950 -0.065 0.000 2.557 19 F HA 0.784 5.244 4.527 -0.113 0.000 0.316 19 F C -1.633 174.257 175.800 0.151 0.000 1.141 19 F CA -0.496 57.517 58.000 0.023 0.000 0.922 19 F CB 1.348 40.337 39.000 -0.018 0.000 1.194 19 F HN 0.780 nan 8.300 nan 0.000 0.443 20 W N 6.136 127.025 121.300 -0.685 0.000 3.372 20 W HA 0.593 5.201 4.660 -0.087 0.000 0.315 20 W C -1.923 174.307 176.519 -0.481 0.000 1.223 20 W CA -0.483 56.619 57.345 -0.405 0.000 1.202 20 W CB 2.024 31.410 29.460 -0.124 0.000 1.367 20 W HN 0.737 nan 8.180 nan 0.000 0.531 21 T N 3.399 117.120 114.554 -1.388 0.000 2.942 21 T HA 0.178 4.456 4.350 -0.120 0.000 0.327 21 T C -0.502 173.396 174.700 -1.335 0.000 1.360 21 T CA -0.164 61.228 62.100 -1.180 0.000 1.055 21 T CB 1.141 69.677 68.868 -0.553 0.000 1.261 21 T HN 0.526 nan 8.240 nan 0.000 0.485 22 D N 1.608 121.453 120.400 -0.924 0.000 2.368 22 D HA 0.379 4.947 4.640 -0.120 0.000 0.218 22 D C 0.331 176.505 176.300 -0.210 0.000 1.112 22 D CA -0.221 53.501 54.000 -0.463 0.000 0.834 22 D CB 0.295 41.014 40.800 -0.136 0.000 0.953 22 D HN 0.558 nan 8.370 nan 0.000 0.505 23 A N 1.102 123.801 122.820 -0.203 0.000 3.030 23 A HA 0.522 4.770 4.320 -0.120 0.000 0.335 23 A C -2.808 174.734 177.584 -0.070 0.000 1.089 23 A CA -1.309 50.675 52.037 -0.089 0.000 0.807 23 A CB 0.587 19.566 19.000 -0.035 0.000 1.099 23 A HN -0.088 nan 8.150 nan 0.000 0.474 24 P HA 0.256 nan 4.420 nan 0.000 0.262 24 P C 1.231 178.522 177.300 -0.015 0.000 1.182 24 P CA 2.195 65.275 63.100 -0.034 0.000 0.761 24 P CB 0.777 32.458 31.700 -0.033 0.000 0.795 25 G N 2.319 111.116 108.800 -0.005 0.000 2.179 25 G HA2 -0.284 3.604 3.960 -0.120 0.000 0.260 25 G HA3 -0.284 3.604 3.960 -0.120 0.000 0.260 25 G C 0.787 175.690 174.900 0.005 0.000 0.977 25 G CA 0.627 45.724 45.100 -0.005 0.000 0.641 25 G HN 0.653 nan 8.290 nan 0.000 0.533 26 T N -3.050 111.512 114.554 0.014 0.000 3.054 26 T HA 0.590 4.868 4.350 -0.120 0.000 0.255 26 T C 0.472 175.205 174.700 0.055 0.000 1.035 26 T CA 0.701 62.826 62.100 0.041 0.000 0.941 26 T CB 1.246 70.148 68.868 0.057 0.000 1.026 26 T HN 1.619 nan 8.240 nan 0.000 0.533 27 V N 1.298 121.220 119.914 0.014 0.000 3.077 27 V HA 0.731 4.780 4.120 -0.120 0.000 0.299 27 V C -1.797 174.308 176.094 0.018 0.000 1.276 27 V CA -0.093 62.185 62.300 -0.035 0.000 0.993 27 V CB 2.225 33.813 31.823 -0.392 0.000 1.076 27 V HN 0.695 nan 8.190 nan 0.000 0.434 28 S N 6.294 121.979 115.700 -0.025 0.000 2.595 28 S HA 0.834 5.232 4.470 -0.120 0.000 0.281 28 S C -0.916 173.613 174.600 -0.118 0.000 1.117 28 S CA -0.732 57.377 58.200 -0.152 0.000 0.873 28 S CB 2.034 65.152 63.200 -0.138 0.000 1.108 28 S HN 1.439 nan 8.310 nan 0.000 0.477 29 M N 2.033 121.442 119.600 -0.318 0.000 2.326 29 M HA 0.534 4.942 4.480 -0.120 0.000 0.306 29 M C -1.705 174.451 176.300 -0.240 0.000 1.054 29 M CA -0.109 55.089 55.300 -0.171 0.000 0.922 29 M CB 2.097 34.600 32.600 -0.161 0.000 1.632 29 M HN 0.790 nan 8.290 nan 0.000 0.436 30 T N 5.948 120.401 114.554 -0.168 0.000 2.786 30 T HA 0.502 4.780 4.350 -0.120 0.000 0.283 30 T C -0.394 174.009 174.700 -0.496 0.000 0.992 30 T CA -0.576 61.359 62.100 -0.274 0.000 0.954 30 T CB 0.774 69.549 68.868 -0.155 0.000 0.934 30 T HN 0.600 nan 8.240 nan 0.000 0.440 31 L N 5.178 126.131 121.223 -0.449 0.000 2.290 31 L HA 0.463 4.731 4.340 -0.120 0.000 0.284 31 L C 0.511 177.163 176.870 -0.363 0.000 1.078 31 L CA -0.836 53.744 54.840 -0.433 0.000 0.815 31 L CB 0.293 42.089 42.059 -0.438 0.000 1.162 31 L HN 0.583 nan 8.230 nan 0.000 0.435 32 H N 0.707 119.757 119.070 -0.033 0.000 2.649 32 H HA 0.364 4.849 4.556 -0.119 0.000 0.337 32 H C 0.082 175.401 175.328 -0.016 0.000 1.282 32 H CA -0.967 55.066 56.048 -0.026 0.000 1.333 32 H CB 1.457 31.206 29.762 -0.022 0.000 1.787 32 H HN 0.605 nan 8.280 nan 0.000 0.632 33 S N -0.605 115.181 115.700 0.143 0.000 2.576 33 S HA 0.342 4.741 4.470 -0.120 0.000 0.272 33 S C 1.094 175.741 174.600 0.079 0.000 1.352 33 S CA 0.208 58.461 58.200 0.089 0.000 1.021 33 S CB 0.461 63.702 63.200 0.068 0.000 0.887 33 S HN 1.084 nan 8.310 nan 0.000 0.542 34 G N 1.604 110.460 108.800 0.094 0.000 2.556 34 G HA2 -0.101 3.787 3.960 -0.120 0.000 0.283 34 G HA3 -0.101 3.787 3.960 -0.120 0.000 0.283 34 G C 0.499 175.379 174.900 -0.034 0.000 1.177 34 G CA 0.149 45.309 45.100 0.100 0.000 0.978 34 G HN 1.967 nan 8.290 nan 0.000 0.554 35 G N -0.118 108.517 108.800 -0.275 0.000 3.820 35 G HA2 0.538 4.426 3.960 -0.120 0.000 0.293 35 G HA3 0.538 4.426 3.960 -0.120 0.000 0.293 35 G C 0.209 174.933 174.900 -0.293 0.000 1.152 35 G CA 1.283 45.926 45.100 -0.763 0.000 0.921 35 G HN 0.884 nan 8.290 nan 0.000 0.544 36 S N -0.261 115.386 115.700 -0.088 0.000 2.593 36 S HA 0.806 5.204 4.470 -0.120 0.000 0.297 36 S C -0.913 173.746 174.600 0.098 0.000 1.112 36 S CA -0.509 57.703 58.200 0.019 0.000 1.043 36 S CB 1.305 64.556 63.200 0.084 0.000 1.054 36 S HN 0.562 nan 8.310 nan 0.000 0.516 37 Y N -1.428 118.879 120.300 0.012 0.000 2.677 37 Y HA 0.788 5.267 4.550 -0.119 0.000 0.334 37 Y C -1.026 174.865 175.900 -0.016 0.000 1.196 37 Y CA -0.976 57.000 58.100 -0.207 0.000 1.059 37 Y CB 0.528 38.866 38.460 -0.203 0.000 1.315 37 Y HN 0.469 nan 8.280 nan 0.000 0.455 38 S N 0.508 116.240 115.700 0.053 0.000 2.632 38 S HA 0.856 5.254 4.470 -0.120 0.000 0.289 38 S C -1.030 173.736 174.600 0.277 0.000 1.115 38 S CA -0.386 57.911 58.200 0.162 0.000 0.889 38 S CB 2.026 65.386 63.200 0.267 0.000 1.116 38 S HN 1.067 nan 8.310 nan 0.000 0.486 39 T N -1.514 113.229 114.554 0.315 0.000 2.903 39 T HA 0.820 5.098 4.350 -0.120 0.000 0.299 39 T C -0.994 173.919 174.700 0.356 0.000 1.093 39 T CA -0.764 61.550 62.100 0.357 0.000 1.002 39 T CB 1.772 70.949 68.868 0.515 0.000 1.127 39 T HN 0.466 nan 8.240 nan 0.000 0.488 40 S N 1.347 117.228 115.700 0.302 0.000 2.614 40 S HA 0.734 5.132 4.470 -0.120 0.000 0.275 40 S C -1.885 172.866 174.600 0.253 0.000 1.161 40 S CA -0.894 57.421 58.200 0.191 0.000 0.969 40 S CB 0.525 63.758 63.200 0.055 0.000 1.059 40 S HN 0.990 nan 8.310 nan 0.000 0.482 41 W N 3.206 124.493 121.300 -0.023 0.000 3.083 41 W HA 0.847 5.441 4.660 -0.110 0.000 0.333 41 W C -1.477 175.051 176.519 0.015 0.000 1.217 41 W CA -1.053 56.264 57.345 -0.047 0.000 1.170 41 W CB 0.949 30.360 29.460 -0.082 0.000 1.437 41 W HN 0.612 nan 8.180 nan 0.000 0.557 42 R N 2.644 123.241 120.500 0.163 0.000 2.510 42 R HA 0.215 4.483 4.340 -0.120 0.000 0.287 42 R C -0.653 175.721 176.300 0.124 0.000 1.084 42 R CA -0.975 55.154 56.100 0.048 0.000 0.934 42 R CB 1.484 31.777 30.300 -0.012 0.000 1.201 42 R HN 0.724 nan 8.270 nan 0.000 0.431 43 N N 0.824 119.600 118.700 0.126 0.000 2.686 43 N HA -0.205 4.464 4.740 -0.120 0.000 0.261 43 N C -0.217 175.364 175.510 0.118 0.000 1.001 43 N CA 1.481 54.592 53.050 0.101 0.000 0.764 43 N CB -0.615 37.898 38.487 0.043 0.000 0.898 43 N HN 0.638 nan 8.380 nan 0.000 0.544 44 T N -1.828 112.855 114.554 0.215 0.000 2.810 44 T HA 0.575 4.853 4.350 -0.120 0.000 0.277 44 T C 1.406 176.143 174.700 0.061 0.000 0.973 44 T CA 0.182 62.385 62.100 0.173 0.000 0.949 44 T CB 1.338 70.391 68.868 0.309 0.000 1.075 44 T HN 0.326 nan 8.240 nan 0.000 0.537 45 G N 0.575 109.398 108.800 0.039 0.000 2.548 45 G HA2 0.246 4.135 3.960 -0.120 0.000 0.221 45 G HA3 0.246 4.135 3.960 -0.120 0.000 0.221 45 G C 0.096 175.000 174.900 0.007 0.000 1.796 45 G CA -0.055 45.027 45.100 -0.031 0.000 0.889 45 G HN 0.790 nan 8.290 nan 0.000 0.599 46 N N -1.177 117.593 118.700 0.117 0.000 2.242 46 N HA 0.549 5.217 4.740 -0.120 0.000 0.292 46 N C -1.853 173.777 175.510 0.199 0.000 1.125 46 N CA -0.711 52.468 53.050 0.216 0.000 0.783 46 N CB 2.351 41.091 38.487 0.420 0.000 1.558 46 N HN 0.305 nan 8.380 nan 0.000 0.472 47 F N 0.035 120.002 119.950 0.028 0.000 2.719 47 F HA 0.666 5.126 4.527 -0.113 0.000 0.309 47 F C -2.229 173.533 175.800 -0.063 0.000 1.138 47 F CA -0.720 57.233 58.000 -0.079 0.000 0.943 47 F CB 0.815 39.630 39.000 -0.309 0.000 1.304 47 F HN 0.045 nan 8.300 nan 0.000 0.445 48 V N 1.838 121.811 119.914 0.098 0.000 2.668 48 V HA 0.934 4.982 4.120 -0.120 0.000 0.304 48 V C -0.731 175.357 176.094 -0.010 0.000 1.071 48 V CA -0.292 61.937 62.300 -0.119 0.000 0.894 48 V CB 1.129 32.767 31.823 -0.308 0.000 1.008 48 V HN 1.421 nan 8.190 nan 0.000 0.425 49 A N 2.868 125.702 122.820 0.023 0.000 2.549 49 A HA 1.075 5.323 4.320 -0.120 0.000 0.297 49 A C -0.234 177.239 177.584 -0.186 0.000 1.061 49 A CA -0.034 52.003 52.037 -0.001 0.000 0.690 49 A CB 2.223 21.355 19.000 0.219 0.000 1.287 49 A HN 1.960 nan 8.150 nan 0.000 0.402 50 G N 0.396 108.933 108.800 -0.438 0.000 2.328 50 G HA2 0.495 4.384 3.960 -0.120 0.000 0.295 50 G HA3 0.495 4.384 3.960 -0.120 0.000 0.295 50 G C -1.746 172.839 174.900 -0.525 0.000 1.413 50 G CA -0.836 43.830 45.100 -0.724 0.000 0.817 50 G HN 0.674 nan 8.290 nan 0.000 0.546 51 K N -0.609 119.592 120.400 -0.331 0.000 2.208 51 K HA 0.802 5.050 4.320 -0.120 0.000 0.247 51 K C 0.397 176.932 176.600 -0.108 0.000 0.953 51 K CA 0.085 56.278 56.287 -0.156 0.000 0.837 51 K CB 2.107 34.562 32.500 -0.075 0.000 1.131 51 K HN 1.136 nan 8.250 nan 0.000 0.431 52 G N 1.009 109.698 108.800 -0.184 0.000 2.600 52 G HA2 0.160 4.048 3.960 -0.120 0.000 0.072 52 G HA3 0.160 4.048 3.960 -0.120 0.000 0.072 52 G C -1.757 172.720 174.900 -0.705 0.000 1.051 52 G CA -0.640 44.127 45.100 -0.555 0.000 1.230 52 G HN 0.497 nan 8.290 nan 0.000 0.547 53 W N 0.855 122.378 121.300 0.372 0.000 2.936 53 W HA 0.478 5.062 4.660 -0.126 0.000 0.338 53 W C 1.025 177.563 176.519 0.032 0.000 1.121 53 W CA 0.099 57.592 57.345 0.246 0.000 1.209 53 W CB 1.881 31.440 29.460 0.166 0.000 1.420 53 W HN 0.670 nan 8.180 nan 0.000 0.516 54 S N -0.261 115.393 115.700 -0.076 0.000 2.489 54 S HA 0.020 4.418 4.470 -0.120 0.000 0.228 54 S C 0.523 175.056 174.600 -0.113 0.000 0.995 54 S CA 0.619 58.464 58.200 -0.592 0.000 0.934 54 S CB -0.074 62.763 63.200 -0.606 0.000 0.771 54 S HN 0.336 nan 8.310 nan 0.000 0.522 55 T N 2.106 116.714 114.554 0.090 0.000 2.930 55 T HA 0.616 4.894 4.350 -0.120 0.000 0.313 55 T C 0.313 175.096 174.700 0.138 0.000 1.019 55 T CA -0.567 61.596 62.100 0.106 0.000 1.004 55 T CB 1.281 70.193 68.868 0.074 0.000 0.987 55 T HN 0.370 nan 8.240 nan 0.000 0.456 56 G N 1.543 110.436 108.800 0.154 0.000 2.594 56 G HA2 0.587 4.475 3.960 -0.120 0.000 0.243 56 G HA3 0.587 4.475 3.960 -0.120 0.000 0.243 56 G C 0.203 174.997 174.900 -0.177 0.000 1.229 56 G CA 0.016 45.146 45.100 0.050 0.000 0.843 56 G HN 0.947 nan 8.290 nan 0.000 0.578 57 G N -0.728 107.934 108.800 -0.231 0.000 2.606 57 G HA2 0.465 4.353 3.960 -0.120 0.000 0.300 57 G HA3 0.465 4.353 3.960 -0.120 0.000 0.300 57 G C -0.395 174.383 174.900 -0.202 0.000 1.360 57 G CA -1.045 43.929 45.100 -0.210 0.000 0.783 57 G HN 0.538 nan 8.290 nan 0.000 0.484 58 R N 0.827 121.227 120.500 -0.167 0.000 4.792 58 R HA 0.187 4.456 4.340 -0.120 0.000 0.205 58 R C 0.547 176.683 176.300 -0.273 0.000 1.875 58 R CA -0.129 55.815 56.100 -0.259 0.000 1.588 58 R CB -0.057 30.154 30.300 -0.149 0.000 1.401 58 R HN 0.199 nan 8.270 nan 0.000 0.834 59 R N 0.166 120.472 120.500 -0.323 0.000 2.615 59 R HA 0.142 4.410 4.340 -0.120 0.000 0.270 59 R C -0.037 176.121 176.300 -0.237 0.000 1.081 59 R CA 0.119 56.028 56.100 -0.317 0.000 1.154 59 R CB 0.880 30.876 30.300 -0.507 0.000 1.063 59 R HN 0.008 nan 8.270 nan 0.000 0.519 60 T N 2.392 116.848 114.554 -0.162 0.000 2.821 60 T HA 0.282 4.561 4.350 -0.120 0.000 0.307 60 T C -0.301 174.391 174.700 -0.013 0.000 1.034 60 T CA -0.655 61.396 62.100 -0.081 0.000 0.953 60 T CB 0.700 69.532 68.868 -0.059 0.000 0.968 60 T HN 0.414 nan 8.240 nan 0.000 0.462 61 V N 1.679 121.624 119.914 0.051 0.000 2.667 61 V HA 0.863 4.912 4.120 -0.120 0.000 0.308 61 V C -0.143 176.087 176.094 0.227 0.000 1.048 61 V CA -0.605 61.804 62.300 0.181 0.000 0.928 61 V CB 1.907 33.902 31.823 0.288 0.000 1.004 61 V HN 0.647 nan 8.190 nan 0.000 0.444 62 T N 5.055 119.755 114.554 0.243 0.000 2.829 62 T HA 0.764 5.043 4.350 -0.120 0.000 0.280 62 T C -0.988 173.857 174.700 0.242 0.000 0.999 62 T CA -0.165 62.041 62.100 0.176 0.000 0.983 62 T CB 1.152 70.079 68.868 0.099 0.000 0.968 62 T HN 1.071 nan 8.240 nan 0.000 0.446 63 Y N 1.030 121.401 120.300 0.118 0.000 2.615 63 Y HA 0.846 5.327 4.550 -0.115 0.000 0.341 63 Y C -1.182 174.763 175.900 0.075 0.000 1.089 63 Y CA -1.395 56.766 58.100 0.101 0.000 1.049 63 Y CB 1.609 40.140 38.460 0.119 0.000 1.296 63 Y HN 0.516 nan 8.280 nan 0.000 0.470 64 N N 1.096 119.870 118.700 0.123 0.000 2.369 64 N HA 0.793 5.462 4.740 -0.120 0.000 0.287 64 N C -1.942 173.674 175.510 0.177 0.000 1.067 64 N CA -0.005 53.073 53.050 0.046 0.000 0.888 64 N CB 2.329 40.816 38.487 0.001 0.000 1.616 64 N HN 1.217 nan 8.380 nan 0.000 0.482 65 A N 1.332 124.269 122.820 0.195 0.000 2.609 65 A HA 0.712 4.960 4.320 -0.120 0.000 0.291 65 A C -1.402 176.284 177.584 0.169 0.000 1.096 65 A CA -0.688 51.455 52.037 0.176 0.000 0.684 65 A CB 1.385 20.515 19.000 0.216 0.000 1.282 65 A HN 0.479 nan 8.150 nan 0.000 0.412 66 S N 0.348 116.142 115.700 0.156 0.000 2.474 66 S HA 0.652 5.051 4.470 -0.120 0.000 0.321 66 S C -1.544 173.219 174.600 0.272 0.000 1.080 66 S CA -0.296 58.001 58.200 0.160 0.000 1.106 66 S CB 0.033 63.290 63.200 0.094 0.000 0.984 66 S HN 1.130 nan 8.310 nan 0.000 0.464 67 F N 5.982 125.995 119.950 0.104 0.000 2.445 67 F HA 0.554 5.010 4.527 -0.117 0.000 0.348 67 F C -0.583 175.284 175.800 0.112 0.000 1.125 67 F CA -1.192 56.896 58.000 0.147 0.000 0.983 67 F CB 1.079 40.179 39.000 0.167 0.000 1.198 67 F HN 0.565 nan 8.300 nan 0.000 0.436 68 N N 8.216 126.787 118.700 -0.216 0.000 2.918 68 N HA 0.221 4.889 4.740 -0.120 0.000 0.270 68 N C -3.014 172.237 175.510 -0.432 0.000 1.536 68 N CA -0.989 51.870 53.050 -0.318 0.000 0.877 68 N CB 1.371 39.760 38.487 -0.163 0.000 1.190 68 N HN 0.360 nan 8.380 nan 0.000 0.492 69 P HA 0.131 nan 4.420 nan 0.000 0.282 69 P C -0.319 176.878 177.300 -0.172 0.000 1.249 69 P CA -0.260 62.658 63.100 -0.303 0.000 0.806 69 P CB 1.569 33.068 31.700 -0.335 0.000 0.984 70 S N 1.449 117.101 115.700 -0.079 0.000 2.130 70 S HA 0.609 5.007 4.470 -0.120 0.000 0.165 70 S C 0.117 174.751 174.600 0.056 0.000 1.677 70 S CA 0.263 58.431 58.200 -0.053 0.000 1.227 70 S CB -1.207 61.922 63.200 -0.118 0.000 1.115 70 S HN 0.962 nan 8.310 nan 0.000 0.452 71 G N 3.297 112.158 108.800 0.102 0.000 2.341 71 G HA2 -0.140 3.748 3.960 -0.120 0.000 0.196 71 G HA3 -0.140 3.748 3.960 -0.120 0.000 0.196 71 G C -0.714 174.327 174.900 0.235 0.000 1.231 71 G CA -0.719 44.477 45.100 0.158 0.000 1.155 71 G HN 0.656 nan 8.290 nan 0.000 0.529 72 N N 1.095 119.945 118.700 0.250 0.000 2.405 72 N HA 0.548 5.216 4.740 -0.120 0.000 0.260 72 N C -0.060 175.576 175.510 0.210 0.000 1.152 72 N CA 0.462 53.670 53.050 0.263 0.000 0.948 72 N CB 0.372 39.005 38.487 0.242 0.000 1.111 72 N HN 1.301 nan 8.380 nan 0.000 0.485 73 A N 3.916 126.883 122.820 0.244 0.000 2.608 73 A HA 0.461 4.709 4.320 -0.120 0.000 0.292 73 A C -2.008 175.862 177.584 0.476 0.000 1.066 73 A CA -0.585 51.582 52.037 0.216 0.000 0.676 73 A CB 0.893 20.244 19.000 0.585 0.000 1.277 73 A HN 0.673 nan 8.150 nan 0.000 0.413 74 Y N -0.180 120.342 120.300 0.370 0.000 2.499 74 Y HA 0.656 5.130 4.550 -0.126 0.000 0.347 74 Y C -0.473 175.348 175.900 -0.133 0.000 0.987 74 Y CA -1.199 57.042 58.100 0.236 0.000 1.044 74 Y CB 2.382 41.005 38.460 0.270 0.000 1.245 74 Y HN 0.580 nan 8.280 nan 0.000 0.461 75 L N 2.916 124.006 121.223 -0.221 0.000 2.324 75 L HA 0.627 4.895 4.340 -0.120 0.000 0.274 75 L C -0.620 176.206 176.870 -0.074 0.000 1.012 75 L CA 0.127 54.725 54.840 -0.404 0.000 0.859 75 L CB 1.113 42.678 42.059 -0.824 0.000 1.224 75 L HN 0.693 nan 8.230 nan 0.000 0.429 76 T N 4.638 119.209 114.554 0.030 0.000 2.889 76 T HA 0.373 4.651 4.350 -0.120 0.000 0.315 76 T C -1.713 173.046 174.700 0.098 0.000 1.291 76 T CA -0.652 61.516 62.100 0.113 0.000 1.028 76 T CB 1.009 70.057 68.868 0.301 0.000 1.235 76 T HN 0.492 nan 8.240 nan 0.000 0.491 77 L N 4.869 126.153 121.223 0.102 0.000 2.360 77 L HA 0.487 4.755 4.340 -0.120 0.000 0.276 77 L C -1.307 175.646 176.870 0.137 0.000 1.121 77 L CA -0.094 54.828 54.840 0.136 0.000 0.845 77 L CB 0.067 42.205 42.059 0.130 0.000 1.143 77 L HN 0.881 nan 8.230 nan 0.000 0.452 78 Y N 4.412 124.650 120.300 -0.103 0.000 2.462 78 Y HA 0.731 5.228 4.550 -0.089 0.000 0.346 78 Y C -0.166 175.386 175.900 -0.579 0.000 0.976 78 Y CA -0.187 57.639 58.100 -0.457 0.000 1.044 78 Y CB 2.079 40.299 38.460 -0.399 0.000 1.230 78 Y HN 0.709 nan 8.280 nan 0.000 0.455 79 G N 2.502 110.201 108.800 -1.834 0.000 2.608 79 G HA2 0.457 4.346 3.960 -0.120 0.000 0.291 79 G HA3 0.457 4.346 3.960 -0.120 0.000 0.291 79 G C -2.582 171.248 174.900 -1.783 0.000 1.425 79 G CA -0.921 43.229 45.100 -1.582 0.000 0.787 79 G HN 0.612 nan 8.290 nan 0.000 0.484 80 W N -0.196 120.587 121.300 -0.861 0.000 2.950 80 W HA 0.691 5.311 4.660 -0.067 0.000 0.340 80 W C 0.198 176.534 176.519 -0.304 0.000 1.139 80 W CA -0.442 56.511 57.345 -0.653 0.000 1.188 80 W CB 2.629 31.620 29.460 -0.782 0.000 1.426 80 W HN 0.758 nan 8.180 nan 0.000 0.531 81 T N -0.912 113.600 114.554 -0.069 0.000 2.901 81 T HA 0.798 5.077 4.350 -0.120 0.000 0.293 81 T C -0.707 173.895 174.700 -0.163 0.000 1.084 81 T CA -1.253 60.736 62.100 -0.185 0.000 1.008 81 T CB 2.077 70.717 68.868 -0.380 0.000 1.170 81 T HN 0.453 nan 8.240 nan 0.000 0.509 82 R N 0.660 121.061 120.500 -0.165 0.000 2.803 82 R HA 0.524 4.793 4.340 -0.120 0.000 0.276 82 R C -0.709 175.517 176.300 -0.124 0.000 0.978 82 R CA -1.080 54.937 56.100 -0.139 0.000 0.939 82 R CB 1.059 31.285 30.300 -0.123 0.000 1.179 82 R HN 0.932 nan 8.270 nan 0.000 0.472 83 N N 1.238 119.880 118.700 -0.096 0.000 2.637 83 N HA -0.146 4.522 4.740 -0.120 0.000 0.287 83 N C -2.502 172.959 175.510 -0.082 0.000 1.130 83 N CA 0.247 53.254 53.050 -0.071 0.000 0.764 83 N CB -0.719 37.733 38.487 -0.058 0.000 0.935 83 N HN 0.426 nan 8.380 nan 0.000 0.558 84 P HA 0.150 nan 4.420 nan 0.000 0.276 84 P C -0.313 176.910 177.300 -0.127 0.000 1.244 84 P CA -0.719 62.332 63.100 -0.081 0.000 0.801 84 P CB 0.916 32.577 31.700 -0.066 0.000 1.006 85 L N 3.006 124.174 121.223 -0.092 0.000 2.369 85 L HA 0.279 4.548 4.340 -0.120 0.000 0.279 85 L C -0.809 175.955 176.870 -0.178 0.000 1.108 85 L CA 0.096 54.869 54.840 -0.111 0.000 0.852 85 L CB 0.014 42.041 42.059 -0.054 0.000 1.169 85 L HN 0.082 nan 8.230 nan 0.000 0.452 86 V N 5.062 124.806 119.914 -0.284 0.000 2.808 86 V HA 0.408 4.456 4.120 -0.120 0.000 0.308 86 V C -0.567 175.108 176.094 -0.698 0.000 1.099 86 V CA -0.806 61.166 62.300 -0.547 0.000 0.920 86 V CB 1.889 33.206 31.823 -0.845 0.000 1.014 86 V HN 0.753 nan 8.190 nan 0.000 0.425 87 E N 3.861 123.473 120.200 -0.981 0.000 2.133 87 E HA 0.551 4.829 4.350 -0.120 0.000 0.274 87 E C -1.659 174.259 176.600 -1.137 0.000 0.930 87 E CA -0.540 54.884 56.400 -1.626 0.000 0.770 87 E CB 1.303 29.968 29.700 -1.724 0.000 1.104 87 E HN 0.709 nan 8.360 nan 0.000 0.403 88 Y N 2.410 122.006 120.300 -1.173 0.000 2.509 88 Y HA 0.650 5.106 4.550 -0.157 0.000 0.341 88 Y C -1.674 173.807 175.900 -0.698 0.000 1.038 88 Y CA -1.133 56.511 58.100 -0.761 0.000 1.089 88 Y CB 0.977 39.225 38.460 -0.354 0.000 1.241 88 Y HN 0.284 nan 8.280 nan 0.000 0.468 89 Y N 2.187 122.357 120.300 -0.216 0.000 2.492 89 Y HA 0.621 5.067 4.550 -0.173 0.000 0.346 89 Y C -0.852 175.216 175.900 0.281 0.000 0.997 89 Y CA -1.504 56.562 58.100 -0.056 0.000 1.025 89 Y CB 2.278 40.549 38.460 -0.315 0.000 1.263 89 Y HN 0.604 nan 8.280 nan 0.000 0.454 90 I N 3.767 124.559 120.570 0.370 0.000 2.537 90 I HA 0.267 4.366 4.170 -0.120 0.000 0.276 90 I C -1.066 175.213 176.117 0.271 0.000 1.063 90 I CA -0.667 60.744 61.300 0.184 0.000 1.144 90 I CB 0.916 38.816 38.000 -0.167 0.000 1.252 90 I HN 0.282 nan 8.210 nan 0.000 0.480 91 V N 6.135 126.275 119.914 0.376 0.000 2.427 91 V HA 0.124 4.172 4.120 -0.120 0.000 0.268 91 V C 1.129 177.471 176.094 0.413 0.000 1.046 91 V CA -0.087 62.420 62.300 0.344 0.000 0.970 91 V CB 0.781 32.750 31.823 0.243 0.000 1.001 91 V HN 0.630 nan 8.190 nan 0.000 0.476 92 E N 2.100 122.490 120.200 0.317 0.000 2.216 92 E HA 0.127 4.405 4.350 -0.120 0.000 0.192 92 E C 0.778 177.553 176.600 0.291 0.000 0.973 92 E CA 0.443 57.027 56.400 0.307 0.000 0.851 92 E CB 0.796 30.620 29.700 0.206 0.000 0.804 92 E HN 0.614 nan 8.360 nan 0.000 0.477 93 S N -0.968 114.893 115.700 0.269 0.000 2.596 93 S HA 0.557 4.956 4.470 -0.120 0.000 0.270 93 S C -2.053 172.826 174.600 0.464 0.000 1.155 93 S CA -0.886 57.420 58.200 0.176 0.000 0.827 93 S CB 0.736 63.995 63.200 0.099 0.000 1.130 93 S HN 0.214 nan 8.310 nan 0.000 0.467 94 W N 0.760 122.331 121.300 0.452 0.000 3.025 94 W HA 0.807 5.399 4.660 -0.113 0.000 0.343 94 W C 0.137 176.983 176.519 0.545 0.000 1.246 94 W CA -0.478 57.218 57.345 0.585 0.000 1.178 94 W CB 0.123 29.831 29.460 0.414 0.000 1.463 94 W HN 0.813 nan 8.180 nan 0.000 0.578 95 G N 0.155 109.345 108.800 0.650 0.000 3.287 95 G HA2 0.285 4.173 3.960 -0.120 0.000 0.172 95 G HA3 0.285 4.173 3.960 -0.120 0.000 0.172 95 G C 0.894 176.014 174.900 0.365 0.000 1.922 95 G CA 0.754 46.060 45.100 0.344 0.000 0.952 95 G HN 0.858 nan 8.290 nan 0.000 0.520 96 T N -2.985 111.769 114.554 0.334 0.000 3.023 96 T HA 0.072 4.351 4.350 -0.120 0.000 0.266 96 T C 0.540 175.472 174.700 0.388 0.000 1.093 96 T CA 0.623 62.905 62.100 0.304 0.000 1.129 96 T CB -0.187 68.814 68.868 0.222 0.000 0.899 96 T HN 0.226 nan 8.240 nan 0.000 0.491 97 Y N 2.037 122.526 120.300 0.315 0.000 2.331 97 Y HA 0.588 5.061 4.550 -0.128 0.000 0.338 97 Y C -0.028 175.975 175.900 0.173 0.000 0.992 97 Y CA -2.085 56.141 58.100 0.210 0.000 1.121 97 Y CB 1.110 39.657 38.460 0.146 0.000 1.184 97 Y HN -0.037 nan 8.280 nan 0.000 0.469 98 R N 7.784 127.813 120.500 -0.785 0.000 2.255 98 R HA 0.458 4.726 4.340 -0.120 0.000 0.326 98 R C -2.748 172.671 176.300 -1.468 0.000 0.986 98 R CA -2.021 53.380 56.100 -1.166 0.000 0.847 98 R CB 0.864 30.567 30.300 -0.995 0.000 1.111 98 R HN 0.496 nan 8.270 nan 0.000 0.452 99 P HA -0.032 nan 4.420 nan 0.000 0.264 99 P C -0.832 175.705 177.300 -1.272 0.000 1.183 99 P CA 0.342 62.681 63.100 -1.268 0.000 0.763 99 P CB 1.078 31.855 31.700 -1.539 0.000 0.807 100 T N 0.488 114.323 114.554 -1.197 0.000 2.731 100 T HA 0.758 5.036 4.350 -0.120 0.000 0.300 100 T C -0.493 173.640 174.700 -0.946 0.000 1.283 100 T CA 0.152 61.433 62.100 -1.365 0.000 1.005 100 T CB 1.254 69.638 68.868 -0.806 0.000 1.420 100 T HN 0.583 nan 8.240 nan 0.000 0.503 101 G N 0.313 108.706 108.800 -0.679 0.000 2.334 101 G HA2 0.213 4.101 3.960 -0.120 0.000 0.249 101 G HA3 0.213 4.101 3.960 -0.120 0.000 0.249 101 G C -0.818 174.124 174.900 0.071 0.000 1.327 101 G CA -0.084 44.892 45.100 -0.207 0.000 0.979 101 G HN 0.863 nan 8.290 nan 0.000 0.471 102 T N 1.423 116.065 114.554 0.146 0.000 2.765 102 T HA 0.292 4.570 4.350 -0.120 0.000 0.284 102 T C -0.136 174.750 174.700 0.310 0.000 0.946 102 T CA 0.498 62.718 62.100 0.199 0.000 1.185 102 T CB -0.010 68.938 68.868 0.133 0.000 0.887 102 T HN 0.571 nan 8.240 nan 0.000 0.532 103 Y N 4.284 124.689 120.300 0.175 0.000 2.544 103 Y HA 0.138 4.617 4.550 -0.119 0.000 0.330 103 Y C 1.100 176.990 175.900 -0.016 0.000 1.136 103 Y CA -0.309 57.828 58.100 0.060 0.000 1.417 103 Y CB 0.529 39.019 38.460 0.049 0.000 1.229 103 Y HN 0.421 nan 8.280 nan 0.000 0.532 104 K N 4.578 124.685 120.400 -0.490 0.000 2.374 104 K HA 0.406 4.654 4.320 -0.120 0.000 0.202 104 K C 0.656 176.912 176.600 -0.573 0.000 1.040 104 K CA 0.588 56.635 56.287 -0.400 0.000 1.085 104 K CB 0.501 32.848 32.500 -0.255 0.000 0.873 104 K HN 0.977 nan 8.250 nan 0.000 0.539 105 G N 1.147 109.241 108.800 -1.178 0.000 2.306 105 G HA2 -0.150 3.739 3.960 -0.120 0.000 0.262 105 G HA3 -0.150 3.739 3.960 -0.120 0.000 0.262 105 G C -0.791 173.783 174.900 -0.544 0.000 1.263 105 G CA -0.364 44.236 45.100 -0.833 0.000 1.088 105 G HN 0.180 nan 8.290 nan 0.000 0.489 106 T N -3.372 111.065 114.554 -0.194 0.000 2.841 106 T HA 0.852 5.130 4.350 -0.120 0.000 0.296 106 T C -1.121 173.571 174.700 -0.014 0.000 1.166 106 T CA -0.067 62.008 62.100 -0.042 0.000 1.007 106 T CB 1.864 70.766 68.868 0.056 0.000 1.253 106 T HN 2.213 nan 8.240 nan 0.000 0.511 107 V N 1.651 121.588 119.914 0.038 0.000 2.733 107 V HA 0.737 4.786 4.120 -0.120 0.000 0.306 107 V C -0.709 175.409 176.094 0.040 0.000 1.084 107 V CA -0.243 62.043 62.300 -0.024 0.000 0.905 107 V CB 2.065 33.803 31.823 -0.142 0.000 1.010 107 V HN 1.418 nan 8.190 nan 0.000 0.424 108 T N 2.344 116.898 114.554 -0.001 0.000 2.749 108 T HA 0.757 5.035 4.350 -0.120 0.000 0.287 108 T C -0.284 174.407 174.700 -0.015 0.000 0.970 108 T CA -0.435 61.692 62.100 0.044 0.000 0.980 108 T CB 1.263 70.147 68.868 0.027 0.000 0.924 108 T HN 1.090 nan 8.240 nan 0.000 0.456 109 T N 1.846 116.427 114.554 0.046 0.000 2.957 109 T HA 0.359 4.637 4.350 -0.120 0.000 0.336 109 T C -1.503 173.263 174.700 0.109 0.000 1.462 109 T CA -0.486 61.604 62.100 -0.018 0.000 1.073 109 T CB 0.851 69.580 68.868 -0.232 0.000 1.319 109 T HN 0.775 nan 8.240 nan 0.000 0.485 110 D N 2.376 122.815 120.400 0.065 0.000 2.697 110 D HA -0.179 4.389 4.640 -0.120 0.000 0.238 110 D C 1.006 177.378 176.300 0.119 0.000 1.152 110 D CA 1.862 55.922 54.000 0.101 0.000 0.666 110 D CB -1.483 39.408 40.800 0.153 0.000 1.037 110 D HN 1.657 nan 8.370 nan 0.000 0.423 111 G N -1.131 107.718 108.800 0.081 0.000 2.168 111 G HA2 -0.102 3.787 3.960 -0.120 0.000 0.257 111 G HA3 -0.102 3.787 3.960 -0.120 0.000 0.257 111 G C 0.572 175.516 174.900 0.074 0.000 0.997 111 G CA 0.739 45.879 45.100 0.067 0.000 0.708 111 G HN 1.097 nan 8.290 nan 0.000 0.520 112 G N -2.393 106.474 108.800 0.111 0.000 2.708 112 G HA2 0.771 4.660 3.960 -0.120 0.000 0.289 112 G HA3 0.771 4.660 3.960 -0.120 0.000 0.289 112 G C -0.896 174.070 174.900 0.110 0.000 1.416 112 G CA 0.365 45.505 45.100 0.066 0.000 0.829 112 G HN 0.693 nan 8.290 nan 0.000 0.480 113 T N 0.231 114.803 114.554 0.030 0.000 2.863 113 T HA 0.610 4.888 4.350 -0.120 0.000 0.285 113 T C -1.424 173.310 174.700 0.056 0.000 1.009 113 T CA -0.074 62.095 62.100 0.116 0.000 0.989 113 T CB 1.181 70.096 68.868 0.078 0.000 1.004 113 T HN 0.342 nan 8.240 nan 0.000 0.455 114 Y N 0.649 121.014 120.300 0.109 0.000 2.446 114 Y HA 0.390 4.868 4.550 -0.120 0.000 0.345 114 Y C 0.372 176.316 175.900 0.074 0.000 0.984 114 Y CA -1.271 56.915 58.100 0.143 0.000 1.058 114 Y CB 1.420 40.029 38.460 0.248 0.000 1.220 114 Y HN 0.511 nan 8.280 nan 0.000 0.455 115 D N 2.996 123.491 120.400 0.159 0.000 2.255 115 D HA 0.362 4.930 4.640 -0.120 0.000 0.249 115 D C -0.519 175.653 176.300 -0.212 0.000 1.078 115 D CA 0.101 54.063 54.000 -0.063 0.000 0.896 115 D CB 1.661 42.356 40.800 -0.175 0.000 1.194 115 D HN 0.394 nan 8.370 nan 0.000 0.429 116 I N 2.491 122.828 120.570 -0.388 0.000 2.362 116 I HA 0.258 4.356 4.170 -0.120 0.000 0.289 116 I C -0.707 175.126 176.117 -0.474 0.000 0.994 116 I CA -0.639 60.508 61.300 -0.256 0.000 1.158 116 I CB 0.693 38.635 38.000 -0.097 0.000 1.315 116 I HN 0.199 nan 8.210 nan 0.000 0.451 117 Y N 3.741 124.068 120.300 0.045 0.000 2.570 117 Y HA 0.560 5.032 4.550 -0.130 0.000 0.345 117 Y C -0.230 175.705 175.900 0.057 0.000 1.014 117 Y CA -0.904 57.202 58.100 0.009 0.000 1.063 117 Y CB 1.955 40.364 38.460 -0.085 0.000 1.272 117 Y HN 0.442 nan 8.280 nan 0.000 0.477 118 E N 1.255 121.574 120.200 0.199 0.000 2.256 118 E HA 0.599 4.877 4.350 -0.120 0.000 0.268 118 E C -1.429 175.246 176.600 0.124 0.000 0.877 118 E CA -0.598 55.875 56.400 0.122 0.000 0.757 118 E CB 1.709 31.376 29.700 -0.055 0.000 1.183 118 E HN 0.768 nan 8.360 nan 0.000 0.418 119 T N -0.088 114.537 114.554 0.120 0.000 2.838 119 T HA 0.574 4.852 4.350 -0.120 0.000 0.292 119 T C -1.112 173.508 174.700 -0.133 0.000 1.113 119 T CA -0.816 61.333 62.100 0.081 0.000 1.008 119 T CB 0.731 69.710 68.868 0.185 0.000 1.259 119 T HN 0.441 nan 8.240 nan 0.000 0.520 120 W N 0.161 121.410 121.300 -0.086 0.000 2.627 120 W HA 0.755 5.427 4.660 0.020 0.000 0.339 120 W C 0.042 176.228 176.519 -0.554 0.000 1.058 120 W CA -0.717 56.406 57.345 -0.370 0.000 1.223 120 W CB 1.992 31.138 29.460 -0.523 0.000 1.389 120 W HN 0.723 nan 8.180 nan 0.000 0.541 121 R N 2.384 122.573 120.500 -0.519 0.000 2.409 121 R HA 0.414 4.683 4.340 -0.120 0.000 0.313 121 R C -1.797 174.063 176.300 -0.732 0.000 0.953 121 R CA -0.734 55.000 56.100 -0.609 0.000 0.849 121 R CB 0.407 30.198 30.300 -0.849 0.000 1.171 121 R HN 0.440 nan 8.270 nan 0.000 0.458 122 Y N 3.150 123.362 120.300 -0.146 0.000 2.323 122 Y HA 0.274 4.784 4.550 -0.066 0.000 0.331 122 Y C 0.513 176.380 175.900 -0.056 0.000 1.092 122 Y CA -0.783 57.260 58.100 -0.094 0.000 1.150 122 Y CB 1.242 39.669 38.460 -0.055 0.000 1.200 122 Y HN 0.645 nan 8.280 nan 0.000 0.472 123 N N 0.832 119.602 118.700 0.117 0.000 2.700 123 N HA -0.215 4.453 4.740 -0.120 0.000 0.265 123 N C -0.649 174.936 175.510 0.126 0.000 0.975 123 N CA 0.937 54.057 53.050 0.116 0.000 0.800 123 N CB -0.585 37.968 38.487 0.111 0.000 0.908 123 N HN 0.693 nan 8.380 nan 0.000 0.551 124 A N 0.487 123.390 122.820 0.139 0.000 2.350 124 A HA 0.779 5.028 4.320 -0.120 0.000 0.318 124 A C -2.246 175.495 177.584 0.260 0.000 1.132 124 A CA -1.468 50.688 52.037 0.199 0.000 0.811 124 A CB 1.517 20.623 19.000 0.177 0.000 1.313 124 A HN 0.025 nan 8.150 nan 0.000 0.454 125 P HA 0.241 nan 4.420 nan 0.000 0.271 125 P C -0.301 176.937 177.300 -0.104 0.000 1.216 125 P CA 0.356 63.451 63.100 -0.008 0.000 0.776 125 P CB 1.140 32.759 31.700 -0.135 0.000 0.881 126 S N 1.633 117.151 115.700 -0.304 0.000 2.705 126 S HA 0.378 4.776 4.470 -0.120 0.000 0.280 126 S C 1.136 175.220 174.600 -0.860 0.000 1.174 126 S CA -0.813 56.921 58.200 -0.777 0.000 0.823 126 S CB 0.403 63.152 63.200 -0.753 0.000 1.162 126 S HN 0.408 nan 8.310 nan 0.000 0.487 127 I N -1.926 117.847 120.570 -1.329 0.000 3.241 127 I HA 0.241 4.339 4.170 -0.120 0.000 0.280 127 I C 0.681 176.498 176.117 -0.499 0.000 1.320 127 I CA 0.885 61.680 61.300 -0.842 0.000 1.413 127 I CB -0.526 36.904 38.000 -0.949 0.000 1.060 127 I HN 0.604 nan 8.210 nan 0.000 0.500 128 E N 1.833 121.757 120.200 -0.461 0.000 2.995 128 E HA 0.376 4.654 4.350 -0.120 0.000 0.203 128 E C 0.721 177.222 176.600 -0.165 0.000 0.980 128 E CA 0.091 56.337 56.400 -0.256 0.000 1.172 128 E CB 0.749 30.318 29.700 -0.218 0.000 1.088 128 E HN 0.605 nan 8.360 nan 0.000 0.463 129 G N 1.168 109.868 108.800 -0.167 0.000 2.632 129 G HA2 -0.262 3.626 3.960 -0.120 0.000 0.224 129 G HA3 -0.262 3.626 3.960 -0.120 0.000 0.224 129 G C 0.044 174.928 174.900 -0.027 0.000 1.341 129 G CA -0.565 44.491 45.100 -0.073 0.000 0.880 129 G HN 0.125 nan 8.290 nan 0.000 0.566 130 T N 2.966 117.539 114.554 0.032 0.000 2.784 130 T HA 0.521 4.799 4.350 -0.120 0.000 0.291 130 T C 0.589 175.353 174.700 0.106 0.000 0.942 130 T CA 0.475 62.625 62.100 0.083 0.000 1.161 130 T CB 0.098 69.016 68.868 0.083 0.000 0.885 130 T HN 0.647 nan 8.240 nan 0.000 0.534 131 R N 1.875 122.488 120.500 0.188 0.000 2.734 131 R HA 0.472 4.740 4.340 -0.120 0.000 0.271 131 R C -0.893 175.563 176.300 0.259 0.000 1.021 131 R CA -0.813 55.428 56.100 0.234 0.000 0.893 131 R CB 1.655 32.114 30.300 0.265 0.000 1.244 131 R HN 0.399 nan 8.270 nan 0.000 0.464 132 T N 2.565 117.230 114.554 0.184 0.000 2.771 132 T HA 0.697 4.976 4.350 -0.120 0.000 0.281 132 T C -0.804 174.022 174.700 0.209 0.000 0.982 132 T CA -0.325 61.783 62.100 0.013 0.000 0.978 132 T CB 0.235 69.121 68.868 0.030 0.000 0.930 132 T HN 0.394 nan 8.240 nan 0.000 0.447 133 F N -0.054 120.017 119.950 0.202 0.000 2.686 133 F HA 0.625 4.766 4.527 -0.644 0.000 0.311 133 F C -0.590 175.057 175.800 -0.255 0.000 1.128 133 F CA -1.522 56.522 58.000 0.074 0.000 0.946 133 F CB 1.099 40.093 39.000 -0.010 0.000 1.336 133 F HN 0.261 nan 8.300 nan 0.000 0.457 134 Q N 0.915 120.421 119.800 -0.490 0.000 2.260 134 Q HA 0.484 4.752 4.340 -0.120 0.000 0.238 134 Q C -1.251 174.478 176.000 -0.451 0.000 0.948 134 Q CA -0.829 54.475 55.803 -0.831 0.000 0.895 134 Q CB 1.646 29.804 28.738 -0.967 0.000 1.218 134 Q HN 0.652 nan 8.270 nan 0.000 0.470 135 Q N 1.364 120.946 119.800 -0.364 0.000 2.340 135 Q HA 0.441 4.709 4.340 -0.120 0.000 0.268 135 Q C -1.225 174.661 176.000 -0.189 0.000 1.031 135 Q CA -0.221 55.369 55.803 -0.356 0.000 0.804 135 Q CB 1.887 30.503 28.738 -0.204 0.000 1.286 135 Q HN 0.501 nan 8.270 nan 0.000 0.448 136 F N 1.768 121.325 119.950 -0.656 0.000 2.427 136 F HA 0.448 5.041 4.527 0.110 0.000 0.346 136 F C -0.631 174.701 175.800 -0.780 0.000 1.120 136 F CA -0.962 56.541 58.000 -0.828 0.000 1.033 136 F CB 1.077 39.291 39.000 -1.311 0.000 1.126 136 F HN 0.430 nan 8.300 nan 0.000 0.462 137 W N 1.498 122.649 121.300 -0.249 0.000 2.702 137 W HA 0.497 5.130 4.660 -0.045 0.000 0.331 137 W C -0.676 175.956 176.519 0.187 0.000 1.049 137 W CA -0.751 56.603 57.345 0.015 0.000 1.230 137 W CB 1.978 31.470 29.460 0.053 0.000 1.408 137 W HN 0.133 nan 8.180 nan 0.000 0.492 138 S N 1.895 117.986 115.700 0.650 0.000 2.707 138 S HA 0.606 5.005 4.470 -0.120 0.000 0.312 138 S C -1.109 173.839 174.600 0.579 0.000 1.116 138 S CA -0.629 57.942 58.200 0.617 0.000 1.078 138 S CB 0.840 64.356 63.200 0.526 0.000 0.997 138 S HN 0.213 nan 8.310 nan 0.000 0.477 139 V N 4.590 124.794 119.914 0.483 0.000 2.378 139 V HA 0.448 4.497 4.120 -0.120 0.000 0.288 139 V C 0.487 176.715 176.094 0.224 0.000 1.016 139 V CA -0.930 61.559 62.300 0.314 0.000 0.840 139 V CB 1.268 33.124 31.823 0.055 0.000 0.994 139 V HN 0.744 nan 8.190 nan 0.000 0.431 140 R N 2.577 123.137 120.500 0.101 0.000 2.623 140 R HA 0.075 4.343 4.340 -0.120 0.000 0.271 140 R C 1.133 177.453 176.300 0.034 0.000 1.043 140 R CA 0.257 56.132 56.100 -0.376 0.000 1.083 140 R CB 0.580 30.627 30.300 -0.422 0.000 0.974 140 R HN 0.755 nan 8.270 nan 0.000 0.436 141 Q N 1.200 120.989 119.800 -0.018 0.000 2.311 141 Q HA -0.120 4.148 4.340 -0.120 0.000 0.203 141 Q C 0.069 176.182 176.000 0.187 0.000 0.954 141 Q CA 0.853 56.722 55.803 0.110 0.000 0.885 141 Q CB 0.320 29.091 28.738 0.056 0.000 0.963 141 Q HN 0.372 nan 8.270 nan 0.000 0.471 142 Q N 1.306 121.171 119.800 0.109 0.000 2.327 142 Q HA 0.202 4.470 4.340 -0.120 0.000 0.270 142 Q C -1.360 174.670 176.000 0.050 0.000 1.022 142 Q CA -0.335 55.514 55.803 0.076 0.000 0.773 142 Q CB 1.052 29.808 28.738 0.030 0.000 1.251 142 Q HN -0.121 nan 8.270 nan 0.000 0.457 143 K N 2.989 123.351 120.400 -0.063 0.000 2.469 143 K HA 0.203 4.451 4.320 -0.120 0.000 0.274 143 K C -0.165 176.425 176.600 -0.016 0.000 0.983 143 K CA 0.311 56.499 56.287 -0.166 0.000 0.974 143 K CB 0.475 32.718 32.500 -0.428 0.000 0.913 143 K HN 0.760 nan 8.250 nan 0.000 0.493 144 R N -0.934 119.604 120.500 0.064 0.000 2.692 144 R HA 0.244 4.512 4.340 -0.120 0.000 0.269 144 R C -0.536 175.887 176.300 0.204 0.000 1.030 144 R CA -0.834 55.335 56.100 0.114 0.000 0.882 144 R CB 1.035 31.407 30.300 0.120 0.000 1.250 144 R HN 0.591 nan 8.270 nan 0.000 0.465 145 T N -2.069 112.604 114.554 0.198 0.000 3.200 145 T HA 0.287 4.566 4.350 -0.120 0.000 0.284 145 T C -0.165 174.682 174.700 0.245 0.000 1.009 145 T CA 0.207 62.483 62.100 0.294 0.000 0.907 145 T CB -0.230 68.779 68.868 0.235 0.000 1.120 145 T HN 0.777 nan 8.240 nan 0.000 0.534 146 S N -1.163 114.518 115.700 -0.031 0.000 2.552 146 S HA 0.847 5.245 4.470 -0.120 0.000 0.272 146 S C -0.242 174.046 174.600 -0.520 0.000 1.150 146 S CA -0.251 57.657 58.200 -0.487 0.000 0.849 146 S CB 1.510 64.591 63.200 -0.199 0.000 1.113 146 S HN 1.432 nan 8.310 nan 0.000 0.458 147 G N 0.507 108.906 108.800 -0.669 0.000 2.340 147 G HA2 0.396 4.284 3.960 -0.120 0.000 0.282 147 G HA3 0.396 4.284 3.960 -0.120 0.000 0.282 147 G C -1.122 173.659 174.900 -0.199 0.000 1.312 147 G CA -0.159 44.767 45.100 -0.290 0.000 0.942 147 G HN 1.151 nan 8.290 nan 0.000 0.495 148 T N 0.329 114.888 114.554 0.009 0.000 2.885 148 T HA 0.712 4.990 4.350 -0.120 0.000 0.285 148 T C -0.213 174.595 174.700 0.180 0.000 1.019 148 T CA -0.235 61.921 62.100 0.094 0.000 1.010 148 T CB 1.387 70.288 68.868 0.055 0.000 1.022 148 T HN 0.558 nan 8.240 nan 0.000 0.466 149 I N 2.350 123.033 120.570 0.188 0.000 2.448 149 I HA 0.228 4.326 4.170 -0.120 0.000 0.281 149 I C 0.003 176.148 176.117 0.046 0.000 1.027 149 I CA -0.668 60.731 61.300 0.164 0.000 1.111 149 I CB 1.765 39.878 38.000 0.188 0.000 1.236 149 I HN 0.550 nan 8.210 nan 0.000 0.452 150 T N 6.726 121.276 114.554 -0.008 0.000 3.414 150 T HA 0.299 4.578 4.350 -0.120 0.000 0.304 150 T C 1.744 176.332 174.700 -0.188 0.000 1.241 150 T CA -0.208 61.829 62.100 -0.104 0.000 1.076 150 T CB -0.143 68.655 68.868 -0.117 0.000 1.134 150 T HN 0.403 nan 8.240 nan 0.000 0.759 151 I N 1.342 121.760 120.570 -0.252 0.000 2.236 151 I HA -0.221 3.877 4.170 -0.120 0.000 0.249 151 I C 2.783 178.420 176.117 -0.801 0.000 1.102 151 I CA 1.422 62.416 61.300 -0.510 0.000 1.365 151 I CB -0.558 37.066 38.000 -0.626 0.000 1.051 151 I HN 0.641 nan 8.210 nan 0.000 0.420 152 G N 1.010 109.462 108.800 -0.581 0.000 2.442 152 G HA2 -0.273 3.615 3.960 -0.120 0.000 0.219 152 G HA3 -0.273 3.615 3.960 -0.120 0.000 0.219 152 G C 1.418 176.088 174.900 -0.383 0.000 1.141 152 G CA 0.917 45.740 45.100 -0.461 0.000 0.763 152 G HN 0.341 nan 8.290 nan 0.000 0.554 153 N N 0.170 118.634 118.700 -0.394 0.000 2.244 153 N HA -0.048 4.620 4.740 -0.120 0.000 0.183 153 N C 1.826 177.001 175.510 -0.560 0.000 1.016 153 N CA 0.712 53.515 53.050 -0.412 0.000 0.866 153 N CB -0.383 37.854 38.487 -0.416 0.000 0.980 153 N HN 0.436 nan 8.380 nan 0.000 0.430 154 H N -0.299 118.397 119.070 -0.623 0.000 2.333 154 H HA 0.050 4.535 4.556 -0.118 0.000 0.302 154 H C 1.984 176.696 175.328 -1.027 0.000 1.075 154 H CA 0.715 56.203 56.048 -0.932 0.000 1.348 154 H CB -0.427 28.661 29.762 -1.123 0.000 1.393 154 H HN 0.284 nan 8.280 nan 0.000 0.509 155 F N 1.361 120.863 119.950 -0.746 0.000 2.126 155 F HA -0.217 4.244 4.527 -0.110 0.000 0.299 155 F C 2.303 177.944 175.800 -0.264 0.000 1.096 155 F CA 0.380 58.103 58.000 -0.460 0.000 1.255 155 F CB 0.068 38.913 39.000 -0.258 0.000 0.997 155 F HN 0.113 nan 8.300 nan 0.000 0.479 156 D N 0.624 120.982 120.400 -0.069 0.000 2.097 156 D HA -0.153 4.415 4.640 -0.120 0.000 0.195 156 D C 2.262 178.509 176.300 -0.088 0.000 0.989 156 D CA 1.348 55.304 54.000 -0.072 0.000 0.827 156 D CB -0.601 40.135 40.800 -0.107 0.000 0.966 156 D HN 0.221 nan 8.370 nan 0.000 0.456 157 A N 1.030 123.746 122.820 -0.172 0.000 1.883 157 A HA -0.183 4.065 4.320 -0.120 0.000 0.217 157 A C 2.081 179.680 177.584 0.025 0.000 1.186 157 A CA 1.210 53.177 52.037 -0.117 0.000 0.624 157 A CB -1.065 17.822 19.000 -0.188 0.000 0.822 157 A HN 0.227 nan 8.150 nan 0.000 0.444 158 W N -0.371 120.871 121.300 -0.097 0.000 2.335 158 W HA -0.089 4.540 4.660 -0.052 0.000 0.311 158 W C 2.877 179.260 176.519 -0.227 0.000 1.213 158 W CA 0.784 58.007 57.345 -0.204 0.000 1.274 158 W CB -1.446 27.884 29.460 -0.216 0.000 1.148 158 W HN 0.449 nan 8.180 nan 0.000 0.498 159 A N 0.417 123.286 122.820 0.083 0.000 1.883 159 A HA -0.240 4.008 4.320 -0.120 0.000 0.217 159 A C 2.156 179.724 177.584 -0.027 0.000 1.186 159 A CA 2.218 54.258 52.037 0.004 0.000 0.624 159 A CB -1.048 17.957 19.000 0.008 0.000 0.822 159 A HN 0.286 nan 8.150 nan 0.000 0.444 160 R N -0.570 119.915 120.500 -0.025 0.000 2.293 160 R HA 0.000 4.269 4.340 -0.120 0.000 0.219 160 R C 1.407 177.677 176.300 -0.051 0.000 1.091 160 R CA 0.886 56.963 56.100 -0.038 0.000 1.004 160 R CB -0.234 30.040 30.300 -0.042 0.000 0.865 160 R HN 0.462 nan 8.270 nan 0.000 0.469 161 A N -0.820 121.962 122.820 -0.063 0.000 2.423 161 A HA 0.312 4.560 4.320 -0.120 0.000 0.246 161 A C 1.065 178.578 177.584 -0.119 0.000 1.278 161 A CA 0.373 52.353 52.037 -0.095 0.000 0.903 161 A CB 0.301 19.232 19.000 -0.115 0.000 0.997 161 A HN 0.401 nan 8.150 nan 0.000 0.510 162 G N -0.805 107.934 108.800 -0.102 0.000 2.143 162 G HA2 -0.257 3.631 3.960 -0.120 0.000 0.249 162 G HA3 -0.257 3.631 3.960 -0.120 0.000 0.249 162 G C 0.119 174.922 174.900 -0.161 0.000 0.981 162 G CA 0.476 45.517 45.100 -0.099 0.000 0.665 162 G HN 0.429 nan 8.290 nan 0.000 0.528 163 M N 2.001 121.429 119.600 -0.286 0.000 2.289 163 M HA 0.299 4.707 4.480 -0.120 0.000 0.354 163 M C -0.299 175.819 176.300 -0.303 0.000 1.210 163 M CA -0.440 54.486 55.300 -0.623 0.000 1.174 163 M CB 0.511 32.325 32.600 -1.309 0.000 1.297 163 M HN 0.072 nan 8.290 nan 0.000 0.423 164 N N 4.252 122.955 118.700 0.005 0.000 2.444 164 N HA 0.404 5.072 4.740 -0.120 0.000 0.271 164 N C -0.612 175.015 175.510 0.194 0.000 1.069 164 N CA -0.168 52.935 53.050 0.089 0.000 0.965 164 N CB 1.473 39.977 38.487 0.029 0.000 1.092 164 N HN 0.535 nan 8.380 nan 0.000 0.476 165 L N 0.712 121.980 121.223 0.076 0.000 2.456 165 L HA 0.429 4.697 4.340 -0.120 0.000 0.257 165 L C 1.598 178.337 176.870 -0.218 0.000 1.162 165 L CA -0.455 54.307 54.840 -0.129 0.000 0.808 165 L CB 0.600 42.442 42.059 -0.363 0.000 1.136 165 L HN 0.523 nan 8.230 nan 0.000 0.466 166 G N -0.175 108.438 108.800 -0.312 0.000 2.849 166 G HA2 0.287 4.176 3.960 -0.120 0.000 0.174 166 G HA3 0.287 4.176 3.960 -0.120 0.000 0.174 166 G C -0.758 173.948 174.900 -0.324 0.000 1.370 166 G CA -0.414 44.536 45.100 -0.250 0.000 1.040 166 G HN 0.501 nan 8.290 nan 0.000 0.582 167 S N 0.809 116.373 115.700 -0.226 0.000 2.474 167 S HA 0.261 4.659 4.470 -0.120 0.000 0.276 167 S C -0.250 174.238 174.600 -0.186 0.000 1.227 167 S CA -0.414 57.681 58.200 -0.174 0.000 1.050 167 S CB 0.116 63.261 63.200 -0.092 0.000 0.939 167 S HN 0.363 nan 8.310 nan 0.000 0.490 168 H N 2.736 121.774 119.070 -0.055 0.000 2.964 168 H HA 0.058 4.544 4.556 -0.116 0.000 0.328 168 H C 0.435 175.757 175.328 -0.010 0.000 1.030 168 H CA 0.550 56.587 56.048 -0.018 0.000 1.445 168 H CB 0.617 30.391 29.762 0.020 0.000 1.449 168 H HN 0.675 nan 8.280 nan 0.000 0.581 169 D N 1.066 121.537 120.400 0.118 0.000 2.489 169 D HA 0.083 4.651 4.640 -0.120 0.000 0.232 169 D C -0.301 176.060 176.300 0.101 0.000 1.230 169 D CA -0.489 53.532 54.000 0.034 0.000 1.101 169 D CB 0.346 41.096 40.800 -0.083 0.000 1.198 169 D HN 0.456 nan 8.370 nan 0.000 0.611 170 Y N 0.386 120.702 120.300 0.027 0.000 2.457 170 Y HA 0.369 4.864 4.550 -0.092 0.000 0.341 170 Y C -0.413 175.602 175.900 0.192 0.000 1.240 170 Y CA -0.562 57.561 58.100 0.039 0.000 1.437 170 Y CB 0.197 38.656 38.460 -0.002 0.000 1.328 170 Y HN 0.207 nan 8.280 nan 0.000 0.588 171 Q N 4.865 125.013 119.800 0.580 0.000 2.269 171 Q HA 0.632 4.900 4.340 -0.120 0.000 0.263 171 Q C -1.680 174.697 176.000 0.628 0.000 0.983 171 Q CA -0.737 55.384 55.803 0.530 0.000 0.777 171 Q CB 1.462 30.494 28.738 0.489 0.000 1.273 171 Q HN 0.915 nan 8.270 nan 0.000 0.440 172 I N -0.169 120.705 120.570 0.507 0.000 2.994 172 I HA 0.584 4.682 4.170 -0.120 0.000 0.306 172 I C -1.187 175.108 176.117 0.296 0.000 1.195 172 I CA -1.435 60.087 61.300 0.372 0.000 1.001 172 I CB 2.107 40.259 38.000 0.255 0.000 1.244 172 I HN 0.588 nan 8.210 nan 0.000 0.437 173 M N 4.177 123.919 119.600 0.236 0.000 2.151 173 M HA 0.692 5.101 4.480 -0.120 0.000 0.349 173 M C -0.444 175.975 176.300 0.197 0.000 1.284 173 M CA -0.167 55.242 55.300 0.182 0.000 1.173 173 M CB -0.020 32.682 32.600 0.170 0.000 1.469 173 M HN 0.824 nan 8.290 nan 0.000 0.439 174 A N 3.197 126.102 122.820 0.141 0.000 2.313 174 A HA 0.913 5.161 4.320 -0.120 0.000 0.323 174 A C -0.548 177.110 177.584 0.123 0.000 1.133 174 A CA -0.656 51.451 52.037 0.117 0.000 0.847 174 A CB 1.060 20.031 19.000 -0.048 0.000 1.308 174 A HN 0.637 nan 8.150 nan 0.000 0.475 175 T N 1.164 115.813 114.554 0.158 0.000 2.792 175 T HA 0.545 4.823 4.350 -0.120 0.000 0.280 175 T C -0.660 173.982 174.700 -0.095 0.000 0.990 175 T CA -0.254 61.934 62.100 0.147 0.000 0.960 175 T CB 1.004 70.102 68.868 0.383 0.000 0.939 175 T HN 0.708 nan 8.240 nan 0.000 0.439 176 E N 2.002 122.043 120.200 -0.264 0.000 2.248 176 E HA 0.684 4.962 4.350 -0.120 0.000 0.267 176 E C -0.624 175.433 176.600 -0.905 0.000 0.877 176 E CA -0.859 55.137 56.400 -0.673 0.000 0.759 176 E CB 1.477 31.027 29.700 -0.250 0.000 1.182 176 E HN 0.737 nan 8.360 nan 0.000 0.418 177 G N 2.307 110.158 108.800 -1.581 0.000 2.533 177 G HA2 0.499 4.388 3.960 -0.120 0.000 0.304 177 G HA3 0.499 4.388 3.960 -0.120 0.000 0.304 177 G C -2.107 172.541 174.900 -0.419 0.000 1.263 177 G CA -0.688 43.840 45.100 -0.952 0.000 0.964 177 G HN 0.491 nan 8.290 nan 0.000 0.479 178 Y N 0.459 120.623 120.300 -0.228 0.000 2.301 178 Y HA 0.320 4.805 4.550 -0.108 0.000 0.325 178 Y C 0.296 176.211 175.900 0.024 0.000 1.103 178 Y CA -0.557 57.484 58.100 -0.097 0.000 1.182 178 Y CB 1.108 39.487 38.460 -0.135 0.000 1.139 178 Y HN 0.784 nan 8.280 nan 0.000 0.443 179 Q N 3.136 122.720 119.800 -0.360 0.000 2.439 179 Q HA -0.223 4.046 4.340 -0.120 0.000 0.325 179 Q C -0.429 175.567 176.000 -0.007 0.000 1.372 179 Q CA 1.276 56.924 55.803 -0.258 0.000 0.909 179 Q CB -1.568 26.859 28.738 -0.519 0.000 1.167 179 Q HN 0.714 nan 8.270 nan 0.000 0.418 180 S N -2.501 113.309 115.700 0.184 0.000 2.843 180 S HA 0.844 5.242 4.470 -0.120 0.000 0.301 180 S C -0.529 174.339 174.600 0.446 0.000 1.206 180 S CA -0.541 57.836 58.200 0.295 0.000 0.875 180 S CB 2.583 66.009 63.200 0.377 0.000 1.248 180 S HN 0.124 nan 8.310 nan 0.000 0.555 181 S N -1.509 114.337 115.700 0.244 0.000 2.697 181 S HA 1.031 5.429 4.470 -0.120 0.000 0.289 181 S C -0.034 174.003 174.600 -0.938 0.000 1.149 181 S CA -0.108 57.904 58.200 -0.314 0.000 0.850 181 S CB 1.340 64.419 63.200 -0.202 0.000 1.151 181 S HN 1.899 nan 8.310 nan 0.000 0.491 182 G N 0.674 108.534 108.800 -1.567 0.000 2.350 182 G HA2 0.448 4.337 3.960 -0.120 0.000 0.282 182 G HA3 0.448 4.337 3.960 -0.120 0.000 0.282 182 G C -1.227 172.772 174.900 -1.500 0.000 1.314 182 G CA 0.040 44.251 45.100 -1.482 0.000 0.915 182 G HN 1.604 nan 8.290 nan 0.000 0.499 183 S N -1.747 113.459 115.700 -0.823 0.000 2.615 183 S HA 0.974 5.372 4.470 -0.120 0.000 0.269 183 S C -0.548 174.196 174.600 0.241 0.000 1.161 183 S CA 0.550 58.669 58.200 -0.135 0.000 0.817 183 S CB 1.457 64.598 63.200 -0.098 0.000 1.131 183 S HN 2.641 nan 8.310 nan 0.000 0.467 184 S N -0.196 115.723 115.700 0.366 0.000 2.567 184 S HA 0.813 5.211 4.470 -0.120 0.000 0.270 184 S C -1.464 173.252 174.600 0.194 0.000 1.152 184 S CA -0.728 57.687 58.200 0.359 0.000 0.835 184 S CB 1.510 65.047 63.200 0.562 0.000 1.115 184 S HN 1.060 nan 8.310 nan 0.000 0.459 185 T N 1.512 116.124 114.554 0.096 0.000 3.011 185 T HA 0.635 4.913 4.350 -0.120 0.000 0.303 185 T C -1.208 173.426 174.700 -0.110 0.000 0.997 185 T CA -0.524 61.563 62.100 -0.022 0.000 1.007 185 T CB 1.346 70.232 68.868 0.029 0.000 1.017 185 T HN 0.794 nan 8.240 nan 0.000 0.443 186 V N 2.185 121.863 119.914 -0.393 0.000 2.656 186 V HA 0.795 4.843 4.120 -0.120 0.000 0.307 186 V C -0.243 175.705 176.094 -0.242 0.000 1.051 186 V CA -0.791 61.318 62.300 -0.318 0.000 0.893 186 V CB 2.125 33.676 31.823 -0.453 0.000 0.999 186 V HN 0.847 nan 8.190 nan 0.000 0.426 187 S N 4.868 120.548 115.700 -0.033 0.000 2.605 187 S HA 0.788 5.187 4.470 -0.120 0.000 0.308 187 S C -1.005 173.643 174.600 0.080 0.000 1.113 187 S CA -0.405 57.793 58.200 -0.004 0.000 1.049 187 S CB 0.761 63.967 63.200 0.011 0.000 1.001 187 S HN 0.701 nan 8.310 nan 0.000 0.480 188 I N 3.828 124.417 120.570 0.030 0.000 2.934 188 I HA 0.819 4.918 4.170 -0.120 0.000 0.306 188 I C -0.876 175.308 176.117 0.112 0.000 1.110 188 I CA -0.192 61.192 61.300 0.140 0.000 1.019 188 I CB 2.193 40.310 38.000 0.195 0.000 1.227 188 I HN 0.838 nan 8.210 nan 0.000 0.434 189 S N 3.579 119.478 115.700 0.332 0.000 2.615 189 S HA 0.393 4.791 4.470 -0.120 0.000 0.268 189 S C -1.409 173.502 174.600 0.518 0.000 1.146 189 S CA -0.871 57.623 58.200 0.489 0.000 0.818 189 S CB 1.557 64.963 63.200 0.344 0.000 1.111 189 S HN 0.792 nan 8.310 nan 0.000 0.465 190 E N 0.245 120.759 120.200 0.523 0.000 2.212 190 E HA 0.589 4.867 4.350 -0.120 0.000 0.270 190 E C 0.403 177.115 176.600 0.187 0.000 0.956 190 E CA -0.946 55.638 56.400 0.307 0.000 0.825 190 E CB 1.374 31.223 29.700 0.248 0.000 1.167 190 E HN 0.980 nan 8.360 nan 0.000 0.400 191 G N 1.505 110.365 108.800 0.101 0.000 2.334 191 G HA2 0.425 4.314 3.960 -0.120 0.000 0.261 191 G HA3 0.425 4.314 3.960 -0.120 0.000 0.261 191 G C 0.559 175.495 174.900 0.061 0.000 1.257 191 G CA 0.327 45.470 45.100 0.072 0.000 0.935 191 G HN 0.886 nan 8.290 nan 0.000 0.480 192 G N 2.184 111.025 108.800 0.069 0.000 2.512 192 G HA2 -0.210 3.679 3.960 -0.120 0.000 0.254 192 G HA3 -0.210 3.679 3.960 -0.120 0.000 0.254 192 G C 0.179 175.121 174.900 0.070 0.000 1.199 192 G CA 0.366 45.500 45.100 0.057 0.000 0.941 192 G HN 1.588 nan 8.290 nan 0.000 0.569 193 N N 1.148 119.879 118.700 0.051 0.000 2.673 193 N HA 0.437 5.105 4.740 -0.120 0.000 0.265 193 N C -0.481 175.049 175.510 0.032 0.000 1.709 193 N CA 0.087 53.168 53.050 0.051 0.000 0.792 193 N CB 0.889 39.406 38.487 0.049 0.000 1.286 193 N HN 0.503 nan 8.380 nan 0.000 0.506 194 P HA 0.300 nan 4.420 nan 0.000 0.224 194 P C 0.640 177.944 177.300 0.007 0.000 1.157 194 P CA 0.756 63.860 63.100 0.006 0.000 0.799 194 P CB 0.158 31.850 31.700 -0.013 0.000 0.809 195 G N 0.659 109.472 108.800 0.020 0.000 2.660 195 G HA2 -0.145 3.743 3.960 -0.120 0.000 0.247 195 G HA3 -0.145 3.743 3.960 -0.120 0.000 0.247 195 G C -1.076 173.838 174.900 0.024 0.000 1.328 195 G CA -0.682 44.434 45.100 0.026 0.000 0.884 195 G HN 0.355 nan 8.290 nan 0.000 0.531 196 N N 1.504 120.225 118.700 0.036 0.000 2.407 196 N HA 0.568 5.237 4.740 -0.120 0.000 0.277 196 N C -1.724 173.795 175.510 0.015 0.000 0.995 196 N CA -0.703 52.370 53.050 0.037 0.000 0.903 196 N CB 1.086 39.639 38.487 0.110 0.000 1.218 196 N HN 0.591 nan 8.380 nan 0.000 0.487 197 P HA 0.000 nan 4.420 nan 0.000 0.216 197 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 197 P CB 0.000 31.689 31.700 -0.019 0.000 0.726