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 1g15_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQVEIFTDGS ALGNPGPGGY GAILRYRGRE KTFSAGYTRT TNNRMELMAA DATA SEQUENCE IVALEALKEH AEVILSTDSQ YVRQGITQWI HNWKARGWKX XXXXPVKNVD DATA SEQUENCE LWQRLDAALG QHQIKWEWVX XXXGHPENER ADELARAAAM NPTLEDTGYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.669 176.600 0.115 0.000 0.988 3 K CA 0.000 56.377 56.287 0.149 0.000 0.838 3 K CB 0.000 32.548 32.500 0.080 0.000 1.064 4 Q N 1.143 121.029 119.800 0.143 0.000 2.299 4 Q HA 0.509 4.848 4.340 -0.001 0.000 0.246 4 Q C -0.580 175.504 176.000 0.140 0.000 0.935 4 Q CA -0.693 55.159 55.803 0.081 0.000 0.887 4 Q CB 2.296 31.065 28.738 0.052 0.000 1.223 4 Q HN 0.135 nan 8.270 nan 0.000 0.439 5 V N 1.928 121.846 119.914 0.007 0.000 2.686 5 V HA 0.234 4.353 4.120 -0.001 0.000 0.306 5 V C -0.865 175.161 176.094 -0.112 0.000 1.065 5 V CA -0.815 61.479 62.300 -0.011 0.000 0.894 5 V CB 2.118 33.841 31.823 -0.165 0.000 1.004 5 V HN 0.739 nan 8.190 nan 0.000 0.424 6 E N 4.471 124.619 120.200 -0.087 0.000 2.191 6 E HA 0.657 5.007 4.350 -0.001 0.000 0.278 6 E C -1.143 175.216 176.600 -0.401 0.000 0.972 6 E CA -0.477 55.745 56.400 -0.296 0.000 0.804 6 E CB 2.413 32.005 29.700 -0.181 0.000 1.110 6 E HN 0.497 nan 8.360 nan 0.000 0.394 7 I N 3.560 123.725 120.570 -0.675 0.000 2.466 7 I HA 0.336 4.505 4.170 -0.001 0.000 0.289 7 I C -1.163 174.523 176.117 -0.720 0.000 1.026 7 I CA -0.710 60.291 61.300 -0.497 0.000 1.078 7 I CB 0.997 38.787 38.000 -0.351 0.000 1.249 7 I HN 0.410 nan 8.210 nan 0.000 0.429 8 F N 3.674 123.585 119.950 -0.066 0.000 2.493 8 F HA 0.563 5.090 4.527 -0.000 0.000 0.329 8 F C 0.439 176.248 175.800 0.014 0.000 1.126 8 F CA -0.657 57.307 58.000 -0.059 0.000 0.937 8 F CB 2.197 41.157 39.000 -0.068 0.000 1.146 8 F HN 0.327 nan 8.300 nan 0.000 0.442 9 T N -0.985 113.675 114.554 0.177 0.000 2.916 9 T HA 0.794 5.144 4.350 -0.001 0.000 0.292 9 T C -1.586 173.221 174.700 0.178 0.000 1.055 9 T CA -0.655 61.544 62.100 0.166 0.000 1.009 9 T CB 2.731 71.666 68.868 0.111 0.000 1.118 9 T HN 0.477 nan 8.240 nan 0.000 0.497 10 D N -1.374 119.133 120.400 0.178 0.000 2.648 10 D HA 0.638 5.277 4.640 -0.001 0.000 0.244 10 D C -0.594 175.807 176.300 0.168 0.000 1.244 10 D CA -0.105 53.993 54.000 0.163 0.000 0.772 10 D CB 1.913 42.799 40.800 0.143 0.000 1.379 10 D HN 1.014 nan 8.370 nan 0.000 0.428 11 G N -0.460 108.425 108.800 0.141 0.000 2.714 11 G HA2 0.641 4.601 3.960 -0.001 0.000 0.292 11 G HA3 0.641 4.601 3.960 -0.001 0.000 0.292 11 G C -1.334 173.622 174.900 0.095 0.000 1.308 11 G CA -0.544 44.636 45.100 0.132 0.000 0.964 11 G HN 0.385 nan 8.290 nan 0.000 0.484 12 S N -1.655 114.091 115.700 0.076 0.000 2.537 12 S HA 0.787 5.256 4.470 -0.001 0.000 0.270 12 S C -1.084 173.536 174.600 0.033 0.000 1.142 12 S CA 0.145 58.375 58.200 0.051 0.000 0.870 12 S CB 1.516 64.743 63.200 0.045 0.000 1.112 12 S HN 2.032 nan 8.310 nan 0.000 0.466 13 A N 3.519 126.349 122.820 0.017 0.000 2.465 13 A HA 0.625 4.944 4.320 -0.001 0.000 0.292 13 A C -0.936 176.645 177.584 -0.005 0.000 1.041 13 A CA -0.573 51.462 52.037 -0.003 0.000 0.718 13 A CB 0.947 19.932 19.000 -0.025 0.000 1.266 13 A HN 0.823 nan 8.150 nan 0.000 0.403 14 L N 2.446 123.664 121.223 -0.008 0.000 3.036 14 L HA 0.557 4.896 4.340 -0.001 0.000 0.237 14 L C 0.831 177.693 176.870 -0.014 0.000 1.319 14 L CA 0.476 55.312 54.840 -0.007 0.000 1.112 14 L CB -0.131 41.926 42.059 -0.004 0.000 1.480 14 L HN 1.040 nan 8.230 nan 0.000 0.506 15 G N -0.037 108.750 108.800 -0.022 0.000 2.336 15 G HA2 0.030 3.990 3.960 -0.001 0.000 0.300 15 G HA3 0.030 3.990 3.960 -0.001 0.000 0.300 15 G C -1.725 173.150 174.900 -0.043 0.000 1.375 15 G CA -0.783 44.301 45.100 -0.027 0.000 0.885 15 G HN 0.123 nan 8.290 nan 0.000 0.599 16 N N 1.047 119.727 118.700 -0.034 0.000 2.710 16 N HA 0.421 5.161 4.740 -0.001 0.000 0.244 16 N C -2.266 173.244 175.510 -0.001 0.000 1.321 16 N CA -0.947 52.083 53.050 -0.034 0.000 0.758 16 N CB 1.444 39.926 38.487 -0.008 0.000 1.284 16 N HN 0.563 nan 8.380 nan 0.000 0.530 17 P HA 0.670 nan 4.420 nan 0.000 0.278 17 P C -0.113 177.109 177.300 -0.131 0.000 1.266 17 P CA -0.124 62.858 63.100 -0.197 0.000 0.807 17 P CB 1.870 33.293 31.700 -0.461 0.000 1.094 18 G N -0.616 108.091 108.800 -0.155 0.000 2.349 18 G HA2 0.414 4.373 3.960 -0.001 0.000 0.294 18 G HA3 0.414 4.373 3.960 -0.001 0.000 0.294 18 G C -3.415 171.444 174.900 -0.068 0.000 1.380 18 G CA -0.926 44.124 45.100 -0.082 0.000 0.811 18 G HN 0.282 nan 8.290 nan 0.000 0.519 19 P HA 0.408 nan 4.420 nan 0.000 0.264 19 P C 0.381 177.683 177.300 0.003 0.000 1.183 19 P CA 0.810 63.908 63.100 -0.004 0.000 0.763 19 P CB 1.144 32.842 31.700 -0.003 0.000 0.807 20 G N 0.931 109.756 108.800 0.042 0.000 2.682 20 G HA2 0.732 4.691 3.960 -0.001 0.000 0.290 20 G HA3 0.732 4.691 3.960 -0.001 0.000 0.290 20 G C -1.292 173.680 174.900 0.120 0.000 1.425 20 G CA -0.637 44.495 45.100 0.055 0.000 0.807 20 G HN 0.659 nan 8.290 nan 0.000 0.482 21 G N -1.572 107.293 108.800 0.109 0.000 2.677 21 G HA2 0.723 4.682 3.960 -0.001 0.000 0.291 21 G HA3 0.723 4.682 3.960 -0.001 0.000 0.291 21 G C -1.606 173.380 174.900 0.144 0.000 1.435 21 G CA -0.484 44.682 45.100 0.110 0.000 0.826 21 G HN 1.421 nan 8.290 nan 0.000 0.491 22 Y N -1.097 119.288 120.300 0.141 0.000 2.562 22 Y HA 0.871 5.421 4.550 -0.001 0.000 0.343 22 Y C 0.080 176.050 175.900 0.117 0.000 1.025 22 Y CA -1.747 56.420 58.100 0.112 0.000 1.082 22 Y CB 2.119 40.643 38.460 0.107 0.000 1.264 22 Y HN 0.887 nan 8.280 nan 0.000 0.478 23 G N 0.543 109.552 108.800 0.347 0.000 2.719 23 G HA2 0.730 4.689 3.960 -0.001 0.000 0.298 23 G HA3 0.730 4.689 3.960 -0.001 0.000 0.298 23 G C -2.010 173.078 174.900 0.313 0.000 1.433 23 G CA -0.625 44.631 45.100 0.261 0.000 1.034 23 G HN 1.152 nan 8.290 nan 0.000 0.517 24 A N 2.284 125.314 122.820 0.350 0.000 2.455 24 A HA 0.764 5.084 4.320 -0.001 0.000 0.300 24 A C -1.082 176.711 177.584 0.349 0.000 1.040 24 A CA -0.568 51.662 52.037 0.321 0.000 0.697 24 A CB 1.383 20.551 19.000 0.280 0.000 1.265 24 A HN 0.587 nan 8.150 nan 0.000 0.407 25 I N 2.663 123.423 120.570 0.316 0.000 2.362 25 I HA 0.357 4.526 4.170 -0.001 0.000 0.289 25 I C -0.827 175.496 176.117 0.344 0.000 0.994 25 I CA -0.525 60.963 61.300 0.313 0.000 1.158 25 I CB 1.221 39.394 38.000 0.288 0.000 1.315 25 I HN 0.591 nan 8.210 nan 0.000 0.451 26 L N 7.916 129.321 121.223 0.303 0.000 2.295 26 L HA 0.496 4.835 4.340 -0.001 0.000 0.281 26 L C -0.192 176.804 176.870 0.210 0.000 1.018 26 L CA -0.187 54.795 54.840 0.237 0.000 0.841 26 L CB 0.712 42.974 42.059 0.337 0.000 1.218 26 L HN 0.580 nan 8.230 nan 0.000 0.424 27 R N 3.979 124.606 120.500 0.212 0.000 2.445 27 R HA 0.520 4.859 4.340 -0.001 0.000 0.308 27 R C -2.038 174.406 176.300 0.240 0.000 0.961 27 R CA -0.641 55.591 56.100 0.220 0.000 0.862 27 R CB 1.244 31.712 30.300 0.279 0.000 1.144 27 R HN 0.642 nan 8.270 nan 0.000 0.447 28 Y N 3.333 123.664 120.300 0.052 0.000 2.358 28 Y HA 0.245 4.795 4.550 -0.001 0.000 0.324 28 Y C -0.851 175.065 175.900 0.028 0.000 1.123 28 Y CA -0.924 57.194 58.100 0.030 0.000 1.067 28 Y CB 1.166 39.639 38.460 0.022 0.000 1.230 28 Y HN 0.820 nan 8.280 nan 0.000 0.429 29 R N 4.387 124.630 120.500 -0.429 0.000 3.267 29 R HA -0.207 4.133 4.340 -0.001 0.000 0.254 29 R C 1.082 177.282 176.300 -0.166 0.000 0.993 29 R CA 1.170 57.029 56.100 -0.401 0.000 0.670 29 R CB -1.690 28.231 30.300 -0.632 0.000 1.125 29 R HN 1.634 nan 8.270 nan 0.000 0.434 30 G N -0.435 108.321 108.800 -0.074 0.000 2.302 30 G HA2 -0.419 3.540 3.960 -0.001 0.000 0.263 30 G HA3 -0.419 3.540 3.960 -0.001 0.000 0.263 30 G C 0.292 175.188 174.900 -0.007 0.000 0.995 30 G CA 0.988 46.071 45.100 -0.028 0.000 0.622 30 G HN 0.467 nan 8.290 nan 0.000 0.538 31 R N 1.172 121.669 120.500 -0.006 0.000 2.474 31 R HA 0.580 4.920 4.340 -0.001 0.000 0.295 31 R C 0.124 176.465 176.300 0.069 0.000 0.980 31 R CA -0.129 55.985 56.100 0.023 0.000 0.934 31 R CB 1.078 31.391 30.300 0.020 0.000 1.101 31 R HN 0.680 nan 8.270 nan 0.000 0.469 32 E N 1.915 122.150 120.200 0.058 0.000 2.343 32 E HA 0.422 4.771 4.350 -0.001 0.000 0.270 32 E C -1.413 175.208 176.600 0.034 0.000 0.895 32 E CA -1.126 55.322 56.400 0.079 0.000 0.767 32 E CB 2.524 32.276 29.700 0.086 0.000 1.248 32 E HN 0.305 nan 8.360 nan 0.000 0.440 33 K N 0.933 121.352 120.400 0.032 0.000 2.267 33 K HA 0.443 4.763 4.320 -0.001 0.000 0.246 33 K C -1.224 175.269 176.600 -0.177 0.000 0.954 33 K CA -0.481 55.741 56.287 -0.110 0.000 0.824 33 K CB 2.270 34.688 32.500 -0.137 0.000 1.167 33 K HN 0.587 nan 8.250 nan 0.000 0.431 34 T N 2.654 116.998 114.554 -0.351 0.000 2.888 34 T HA 0.569 4.919 4.350 -0.001 0.000 0.284 34 T C -1.300 173.087 174.700 -0.521 0.000 1.017 34 T CA -0.408 61.541 62.100 -0.252 0.000 1.022 34 T CB 0.414 69.215 68.868 -0.112 0.000 1.013 34 T HN 0.342 nan 8.240 nan 0.000 0.465 35 F N 1.833 121.850 119.950 0.112 0.000 2.562 35 F HA 0.603 5.130 4.527 -0.001 0.000 0.319 35 F C 0.221 176.135 175.800 0.189 0.000 1.154 35 F CA -0.693 57.414 58.000 0.179 0.000 0.931 35 F CB 2.036 41.182 39.000 0.243 0.000 1.198 35 F HN 0.607 nan 8.300 nan 0.000 0.444 36 S N 1.907 117.695 115.700 0.146 0.000 2.542 36 S HA 0.971 5.440 4.470 -0.001 0.000 0.276 36 S C -1.326 172.984 174.600 -0.484 0.000 1.148 36 S CA -0.667 57.352 58.200 -0.302 0.000 0.886 36 S CB 1.810 64.924 63.200 -0.143 0.000 1.109 36 S HN 1.329 nan 8.310 nan 0.000 0.458 37 A N 0.978 123.250 122.820 -0.915 0.000 2.594 37 A HA 0.929 5.248 4.320 -0.001 0.000 0.296 37 A C -0.200 177.150 177.584 -0.391 0.000 1.061 37 A CA -0.372 51.356 52.037 -0.516 0.000 0.689 37 A CB 1.084 19.893 19.000 -0.318 0.000 1.280 37 A HN 1.847 nan 8.150 nan 0.000 0.406 38 G N -0.190 108.440 108.800 -0.284 0.000 2.420 38 G HA2 0.632 4.592 3.960 -0.001 0.000 0.331 38 G HA3 0.632 4.592 3.960 -0.001 0.000 0.331 38 G C -1.469 173.281 174.900 -0.250 0.000 1.168 38 G CA -0.375 44.650 45.100 -0.125 0.000 0.936 38 G HN 0.503 nan 8.290 nan 0.000 0.479 39 Y N -0.221 120.067 120.300 -0.020 0.000 2.485 39 Y HA 0.366 4.916 4.550 -0.001 0.000 0.345 39 Y C 1.808 177.691 175.900 -0.028 0.000 0.998 39 Y CA -0.422 57.673 58.100 -0.009 0.000 1.059 39 Y CB 2.364 40.829 38.460 0.008 0.000 1.234 39 Y HN 0.665 nan 8.280 nan 0.000 0.461 40 T N -1.396 113.222 114.554 0.106 0.000 2.821 40 T HA -0.051 4.299 4.350 -0.001 0.000 0.267 40 T C 0.700 175.413 174.700 0.022 0.000 1.046 40 T CA 0.890 63.017 62.100 0.045 0.000 1.139 40 T CB 0.086 68.972 68.868 0.030 0.000 0.871 40 T HN 0.527 nan 8.240 nan 0.000 0.454 41 R N 0.397 120.907 120.500 0.017 0.000 2.575 41 R HA 0.503 4.843 4.340 -0.001 0.000 0.292 41 R C -1.243 174.904 176.300 -0.256 0.000 1.246 41 R CA -0.159 55.882 56.100 -0.098 0.000 0.973 41 R CB 1.626 31.893 30.300 -0.055 0.000 1.187 41 R HN 0.275 nan 8.270 nan 0.000 0.478 42 T N 0.523 114.874 114.554 -0.339 0.000 2.612 42 T HA 0.523 4.873 4.350 -0.001 0.000 0.296 42 T C -1.262 173.186 174.700 -0.421 0.000 1.148 42 T CA -0.137 61.683 62.100 -0.467 0.000 1.077 42 T CB 1.537 70.256 68.868 -0.249 0.000 1.591 42 T HN 0.572 nan 8.240 nan 0.000 0.479 43 T N -0.367 114.023 114.554 -0.273 0.000 2.906 43 T HA 0.432 4.782 4.350 -0.001 0.000 0.295 43 T C 0.744 175.385 174.700 -0.098 0.000 1.075 43 T CA -0.534 61.469 62.100 -0.161 0.000 1.005 43 T CB 1.600 70.407 68.868 -0.102 0.000 1.136 43 T HN 0.554 nan 8.240 nan 0.000 0.498 44 N N 1.312 119.974 118.700 -0.064 0.000 2.120 44 N HA -0.144 4.595 4.740 -0.001 0.000 0.188 44 N C 1.537 177.027 175.510 -0.035 0.000 1.024 44 N CA 2.159 55.194 53.050 -0.024 0.000 0.852 44 N CB -0.527 37.960 38.487 -0.000 0.000 1.003 44 N HN 0.703 nan 8.380 nan 0.000 0.424 45 N N -0.494 118.139 118.700 -0.111 0.000 2.061 45 N HA -0.144 4.595 4.740 -0.001 0.000 0.193 45 N C 1.687 177.146 175.510 -0.086 0.000 1.030 45 N CA 1.048 53.971 53.050 -0.212 0.000 0.856 45 N CB -0.072 38.000 38.487 -0.690 0.000 1.023 45 N HN 0.291 nan 8.380 nan 0.000 0.424 46 R N 0.068 120.512 120.500 -0.094 0.000 2.092 46 R HA 0.034 4.373 4.340 -0.001 0.000 0.231 46 R C 2.087 178.328 176.300 -0.099 0.000 1.119 46 R CA 0.934 56.983 56.100 -0.085 0.000 0.970 46 R CB -0.068 30.182 30.300 -0.083 0.000 0.864 46 R HN 0.254 nan 8.270 nan 0.000 0.440 47 M N 0.677 120.241 119.600 -0.061 0.000 2.175 47 M HA -0.111 4.369 4.480 -0.001 0.000 0.264 47 M C 1.830 178.157 176.300 0.045 0.000 1.063 47 M CA 1.456 56.764 55.300 0.013 0.000 1.119 47 M CB -0.595 32.050 32.600 0.076 0.000 1.377 47 M HN 0.067 nan 8.290 nan 0.000 0.415 48 E N 0.291 120.521 120.200 0.050 0.000 2.077 48 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 48 E C 2.151 178.765 176.600 0.025 0.000 0.989 48 E CA 1.184 57.636 56.400 0.086 0.000 0.800 48 E CB -0.337 29.451 29.700 0.147 0.000 0.746 48 E HN 0.336 nan 8.360 nan 0.000 0.452 49 L N 0.200 121.391 121.223 -0.052 0.000 2.027 49 L HA -0.112 4.227 4.340 -0.001 0.000 0.206 49 L C 2.524 179.284 176.870 -0.184 0.000 1.074 49 L CA 1.221 55.957 54.840 -0.173 0.000 0.745 49 L CB -0.746 41.114 42.059 -0.333 0.000 0.898 49 L HN 0.129 nan 8.230 nan 0.000 0.433 50 M N -0.481 118.995 119.600 -0.207 0.000 2.106 50 M HA -0.205 4.275 4.480 -0.001 0.000 0.259 50 M C 2.231 178.239 176.300 -0.487 0.000 1.068 50 M CA 1.972 57.073 55.300 -0.331 0.000 1.100 50 M CB -0.452 31.950 32.600 -0.330 0.000 1.351 50 M HN 0.213 nan 8.290 nan 0.000 0.404 51 A N -0.498 122.128 122.820 -0.323 0.000 1.902 51 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 51 A C 2.338 179.809 177.584 -0.189 0.000 1.181 51 A CA 2.091 53.991 52.037 -0.229 0.000 0.623 51 A CB -1.389 17.657 19.000 0.078 0.000 0.818 51 A HN 0.631 nan 8.150 nan 0.000 0.443 52 A N -0.067 122.677 122.820 -0.125 0.000 1.873 52 A HA -0.041 4.278 4.320 -0.001 0.000 0.215 52 A C 2.126 179.606 177.584 -0.174 0.000 1.186 52 A CA 1.415 53.386 52.037 -0.108 0.000 0.616 52 A CB -0.615 18.386 19.000 0.002 0.000 0.823 52 A HN 0.487 nan 8.150 nan 0.000 0.442 53 I N -0.306 120.153 120.570 -0.186 0.000 2.069 53 I HA -0.276 3.894 4.170 -0.001 0.000 0.237 53 I C 2.406 178.374 176.117 -0.249 0.000 1.053 53 I CA 1.646 62.835 61.300 -0.185 0.000 1.311 53 I CB -0.596 37.294 38.000 -0.183 0.000 1.030 53 I HN 0.167 nan 8.210 nan 0.000 0.398 54 V N 1.150 120.858 119.914 -0.344 0.000 2.282 54 V HA -0.372 3.748 4.120 -0.001 0.000 0.249 54 V C 2.688 178.432 176.094 -0.583 0.000 1.057 54 V CA 2.242 64.303 62.300 -0.398 0.000 1.032 54 V CB -1.239 30.320 31.823 -0.440 0.000 0.645 54 V HN 0.559 nan 8.190 nan 0.000 0.447 55 A N -0.362 122.096 122.820 -0.604 0.000 1.877 55 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 55 A C 2.216 179.539 177.584 -0.436 0.000 1.186 55 A CA 1.907 53.537 52.037 -0.678 0.000 0.620 55 A CB -0.573 18.207 19.000 -0.366 0.000 0.822 55 A HN 0.501 nan 8.150 nan 0.000 0.443 56 L N -0.549 120.485 121.223 -0.315 0.000 2.083 56 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 56 L C 2.349 179.124 176.870 -0.158 0.000 1.083 56 L CA 1.409 56.094 54.840 -0.257 0.000 0.752 56 L CB -0.541 41.405 42.059 -0.189 0.000 0.899 56 L HN 0.463 nan 8.230 nan 0.000 0.433 57 E N 0.045 120.151 120.200 -0.156 0.000 2.478 57 E HA -0.096 4.254 4.350 -0.001 0.000 0.198 57 E C 2.029 178.578 176.600 -0.084 0.000 1.046 57 E CA 0.652 57.000 56.400 -0.085 0.000 0.870 57 E CB 0.029 29.675 29.700 -0.089 0.000 0.818 57 E HN 0.480 nan 8.360 nan 0.000 0.527 58 A N 0.891 123.613 122.820 -0.164 0.000 2.123 58 A HA 0.043 4.362 4.320 -0.001 0.000 0.214 58 A C 1.080 178.659 177.584 -0.008 0.000 1.152 58 A CA 0.102 52.091 52.037 -0.080 0.000 0.728 58 A CB -0.088 18.819 19.000 -0.155 0.000 0.814 58 A HN 0.080 nan 8.150 nan 0.000 0.464 59 L N 0.141 121.343 121.223 -0.033 0.000 2.319 59 L HA 0.242 4.582 4.340 -0.001 0.000 0.280 59 L C 0.396 177.302 176.870 0.061 0.000 1.099 59 L CA -0.385 54.457 54.840 0.004 0.000 0.828 59 L CB 0.864 42.904 42.059 -0.031 0.000 1.150 59 L HN -0.037 nan 8.230 nan 0.000 0.442 60 K N 2.965 123.386 120.400 0.034 0.000 2.814 60 K HA 0.193 4.513 4.320 -0.001 0.000 0.213 60 K C -0.861 175.740 176.600 0.001 0.000 1.113 60 K CA -0.101 56.200 56.287 0.023 0.000 1.145 60 K CB 0.186 32.693 32.500 0.011 0.000 0.948 60 K HN 0.709 nan 8.250 nan 0.000 0.464 61 E N -2.310 117.912 120.200 0.036 0.000 2.393 61 E HA 0.137 4.486 4.350 -0.001 0.000 0.282 61 E C -1.237 175.436 176.600 0.121 0.000 1.096 61 E CA -0.892 55.496 56.400 -0.020 0.000 0.866 61 E CB 0.224 29.892 29.700 -0.053 0.000 1.232 61 E HN 0.198 nan 8.360 nan 0.000 0.431 62 H N 0.579 119.619 119.070 -0.050 0.000 2.897 62 H HA 0.548 5.104 4.556 -0.001 0.000 0.347 62 H C -0.194 175.165 175.328 0.053 0.000 1.068 62 H CA 0.215 56.226 56.048 -0.062 0.000 1.426 62 H CB 1.020 30.723 29.762 -0.099 0.000 1.410 62 H HN 0.676 nan 8.280 nan 0.000 0.597 63 A N 2.470 125.460 122.820 0.283 0.000 2.586 63 A HA 0.217 4.536 4.320 -0.001 0.000 0.291 63 A C -1.030 176.588 177.584 0.057 0.000 1.062 63 A CA -0.912 51.188 52.037 0.104 0.000 0.666 63 A CB 1.184 20.174 19.000 -0.016 0.000 1.281 63 A HN 0.771 nan 8.150 nan 0.000 0.421 64 E N 0.697 120.895 120.200 -0.004 0.000 2.166 64 E HA 0.398 4.748 4.350 -0.001 0.000 0.279 64 E C -0.867 175.666 176.600 -0.112 0.000 1.095 64 E CA -0.061 56.313 56.400 -0.044 0.000 0.888 64 E CB 0.972 30.656 29.700 -0.026 0.000 1.041 64 E HN 0.351 nan 8.360 nan 0.000 0.414 65 V N 4.820 124.624 119.914 -0.182 0.000 2.435 65 V HA 0.274 4.393 4.120 -0.001 0.000 0.290 65 V C -0.259 175.630 176.094 -0.341 0.000 1.030 65 V CA -0.859 61.269 62.300 -0.287 0.000 0.881 65 V CB 1.466 33.048 31.823 -0.402 0.000 0.983 65 V HN 0.518 nan 8.190 nan 0.000 0.445 66 I N 6.104 126.463 120.570 -0.353 0.000 2.359 66 I HA 0.470 4.639 4.170 -0.001 0.000 0.284 66 I C -0.748 175.049 176.117 -0.532 0.000 1.018 66 I CA -0.106 60.958 61.300 -0.394 0.000 1.173 66 I CB 0.867 38.699 38.000 -0.281 0.000 1.326 66 I HN 0.591 nan 8.210 nan 0.000 0.462 67 L N 6.763 127.604 121.223 -0.636 0.000 2.272 67 L HA 0.535 4.875 4.340 -0.001 0.000 0.289 67 L C -0.212 176.376 176.870 -0.469 0.000 1.032 67 L CA -0.185 54.276 54.840 -0.632 0.000 0.810 67 L CB 1.170 42.705 42.059 -0.873 0.000 1.205 67 L HN 0.696 nan 8.230 nan 0.000 0.422 68 S N 3.085 118.543 115.700 -0.402 0.000 2.478 68 S HA 0.698 5.168 4.470 -0.001 0.000 0.312 68 S C -0.624 173.991 174.600 0.026 0.000 1.094 68 S CA -0.306 57.776 58.200 -0.197 0.000 1.081 68 S CB 1.299 64.324 63.200 -0.292 0.000 1.007 68 S HN 0.713 nan 8.310 nan 0.000 0.475 69 T N 1.996 116.653 114.554 0.172 0.000 2.942 69 T HA 0.325 4.675 4.350 -0.001 0.000 0.327 69 T C -0.686 174.216 174.700 0.336 0.000 1.360 69 T CA -0.590 61.669 62.100 0.265 0.000 1.055 69 T CB 1.320 70.373 68.868 0.309 0.000 1.261 69 T HN 0.674 nan 8.240 nan 0.000 0.485 70 D N 1.770 122.329 120.400 0.264 0.000 2.328 70 D HA 0.139 4.779 4.640 -0.001 0.000 0.221 70 D C 0.693 177.119 176.300 0.209 0.000 1.072 70 D CA -0.130 54.011 54.000 0.236 0.000 0.850 70 D CB 0.078 40.985 40.800 0.179 0.000 0.922 70 D HN 0.289 nan 8.370 nan 0.000 0.516 71 S N 0.188 116.031 115.700 0.238 0.000 2.498 71 S HA 0.019 4.489 4.470 -0.001 0.000 0.281 71 S C 1.103 175.780 174.600 0.128 0.000 1.265 71 S CA -0.300 58.021 58.200 0.201 0.000 1.071 71 S CB 0.797 64.141 63.200 0.241 0.000 0.894 71 S HN 0.189 nan 8.310 nan 0.000 0.491 72 Q N 3.478 123.335 119.800 0.096 0.000 2.172 72 Q HA -0.100 4.240 4.340 -0.001 0.000 0.200 72 Q C 1.167 177.169 176.000 0.005 0.000 0.964 72 Q CA 1.191 56.992 55.803 -0.005 0.000 0.855 72 Q CB -0.161 28.595 28.738 0.030 0.000 0.918 72 Q HN 0.981 nan 8.270 nan 0.000 0.444 73 Y N 1.029 121.348 120.300 0.032 0.000 2.133 73 Y HA -0.234 4.315 4.550 -0.001 0.000 0.287 73 Y C 2.068 178.055 175.900 0.144 0.000 1.134 73 Y CA 1.222 59.407 58.100 0.141 0.000 1.133 73 Y CB -0.352 38.253 38.460 0.241 0.000 0.987 73 Y HN -0.182 nan 8.280 nan 0.000 0.502 74 V N 1.145 121.141 119.914 0.137 0.000 2.343 74 V HA -0.315 3.804 4.120 -0.001 0.000 0.247 74 V C 2.552 178.523 176.094 -0.205 0.000 1.051 74 V CA 2.306 64.662 62.300 0.092 0.000 1.036 74 V CB -0.807 31.146 31.823 0.218 0.000 0.654 74 V HN 0.365 nan 8.190 nan 0.000 0.451 75 R N -0.279 119.907 120.500 -0.522 0.000 2.073 75 R HA -0.247 4.093 4.340 -0.001 0.000 0.234 75 R C 2.425 178.119 176.300 -1.011 0.000 1.134 75 R CA 2.069 57.374 56.100 -1.325 0.000 0.952 75 R CB -0.235 29.204 30.300 -1.435 0.000 0.850 75 R HN 0.457 nan 8.270 nan 0.000 0.433 76 Q N -0.392 118.887 119.800 -0.868 0.000 2.050 76 Q HA -0.050 4.289 4.340 -0.001 0.000 0.202 76 Q C 1.921 176.993 176.000 -1.548 0.000 0.980 76 Q CA 2.157 57.249 55.803 -1.184 0.000 0.840 76 Q CB -0.692 27.275 28.738 -1.284 0.000 0.898 76 Q HN 0.511 nan 8.270 nan 0.000 0.424 77 G N 0.608 108.650 108.800 -1.264 0.000 2.476 77 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 77 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 77 G C 1.278 175.685 174.900 -0.823 0.000 1.164 77 G CA 1.030 45.525 45.100 -1.009 0.000 0.768 77 G HN 0.347 nan 8.290 nan 0.000 0.560 78 I N 1.741 122.001 120.570 -0.516 0.000 2.353 78 I HA -0.074 4.096 4.170 -0.001 0.000 0.248 78 I C 3.008 178.894 176.117 -0.386 0.000 1.119 78 I CA 1.970 63.035 61.300 -0.393 0.000 1.417 78 I CB -1.238 36.437 38.000 -0.542 0.000 1.078 78 I HN 0.393 nan 8.210 nan 0.000 0.421 79 T N -2.657 111.601 114.554 -0.493 0.000 3.051 79 T HA 0.048 4.398 4.350 -0.001 0.000 0.255 79 T C 1.533 176.047 174.700 -0.311 0.000 1.085 79 T CA 0.414 62.296 62.100 -0.363 0.000 1.109 79 T CB 0.364 68.996 68.868 -0.394 0.000 0.921 79 T HN 0.190 nan 8.240 nan 0.000 0.488 80 Q N -1.396 118.101 119.800 -0.505 0.000 2.342 80 Q HA 0.220 4.559 4.340 -0.001 0.000 0.261 80 Q C 1.311 177.032 176.000 -0.464 0.000 0.841 80 Q CA 0.239 55.803 55.803 -0.398 0.000 0.969 80 Q CB 0.465 28.840 28.738 -0.605 0.000 1.136 80 Q HN 0.584 nan 8.270 nan 0.000 0.528 81 W N 0.134 120.911 121.300 -0.871 0.000 2.798 81 W HA 0.202 4.862 4.660 -0.001 0.000 0.260 81 W C 1.903 177.352 176.519 -1.784 0.000 1.165 81 W CA -0.740 55.705 57.345 -1.502 0.000 1.501 81 W CB -0.978 27.279 29.460 -2.005 0.000 1.023 81 W HN 0.038 nan 8.180 nan 0.000 0.615 82 I N 2.191 122.091 120.570 -1.116 0.000 2.113 82 I HA -0.404 3.765 4.170 -0.001 0.000 0.242 82 I C 2.935 178.756 176.117 -0.493 0.000 1.057 82 I CA 2.645 63.549 61.300 -0.660 0.000 1.314 82 I CB -0.847 36.997 38.000 -0.260 0.000 1.022 82 I HN 0.100 nan 8.210 nan 0.000 0.408 83 H N -0.190 118.667 119.070 -0.355 0.000 2.387 83 H HA -0.110 4.446 4.556 -0.001 0.000 0.299 83 H C 1.721 176.886 175.328 -0.271 0.000 1.099 83 H CA 1.651 57.548 56.048 -0.252 0.000 1.315 83 H CB -1.146 28.503 29.762 -0.189 0.000 1.380 83 H HN 0.439 nan 8.280 nan 0.000 0.513 84 N N 0.340 118.578 118.700 -0.769 0.000 2.171 84 N HA -0.105 4.634 4.740 -0.001 0.000 0.184 84 N C 1.821 177.132 175.510 -0.331 0.000 1.021 84 N CA 0.779 53.538 53.050 -0.485 0.000 0.854 84 N CB -0.280 37.885 38.487 -0.537 0.000 0.994 84 N HN 0.384 nan 8.380 nan 0.000 0.426 85 W N 2.198 123.164 121.300 -0.556 0.000 2.335 85 W HA -0.037 4.623 4.660 -0.001 0.000 0.311 85 W C 2.129 178.075 176.519 -0.955 0.000 1.213 85 W CA 0.631 57.558 57.345 -0.697 0.000 1.274 85 W CB -0.798 28.143 29.460 -0.865 0.000 1.148 85 W HN 0.149 nan 8.180 nan 0.000 0.498 86 K N -0.044 119.875 120.400 -0.802 0.000 2.057 86 K HA -0.064 4.256 4.320 -0.001 0.000 0.207 86 K C 2.244 178.652 176.600 -0.319 0.000 1.049 86 K CA 1.604 57.457 56.287 -0.722 0.000 0.931 86 K CB -0.561 31.728 32.500 -0.352 0.000 0.714 86 K HN -0.001 nan 8.250 nan 0.000 0.440 87 A N 1.411 124.098 122.820 -0.222 0.000 2.015 87 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 87 A C 1.793 179.319 177.584 -0.096 0.000 1.163 87 A CA 1.078 53.045 52.037 -0.116 0.000 0.646 87 A CB -0.212 18.736 19.000 -0.087 0.000 0.806 87 A HN 0.194 nan 8.150 nan 0.000 0.448 88 R N -1.267 119.161 120.500 -0.120 0.000 2.317 88 R HA 0.246 4.585 4.340 -0.001 0.000 0.208 88 R C 0.927 177.202 176.300 -0.041 0.000 0.914 88 R CA 0.469 56.529 56.100 -0.067 0.000 1.060 88 R CB 0.028 30.297 30.300 -0.051 0.000 1.015 88 R HN 0.623 nan 8.270 nan 0.000 0.498 89 G N 0.574 109.339 108.800 -0.058 0.000 2.204 89 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.244 89 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.244 89 G C -0.366 174.630 174.900 0.160 0.000 1.062 89 G CA -0.141 44.991 45.100 0.053 0.000 0.798 89 G HN 0.501 nan 8.290 nan 0.000 0.496 90 W N -1.506 119.808 121.300 0.023 0.000 5.538 90 W HA -0.199 4.460 4.660 -0.001 0.000 0.377 90 W C 0.999 177.456 176.519 -0.103 0.000 1.406 90 W CA 1.475 58.801 57.345 -0.031 0.000 0.940 90 W CB -1.189 28.255 29.460 -0.027 0.000 2.536 90 W HN 0.711 nan 8.180 nan 0.000 1.504 98 V N 0.712 120.523 119.914 -0.171 0.000 2.843 98 V HA 0.135 4.255 4.120 -0.001 0.000 0.305 98 V C 0.779 176.732 176.094 -0.235 0.000 1.065 98 V CA -0.187 61.905 62.300 -0.347 0.000 1.116 98 V CB 0.486 31.825 31.823 -0.806 0.000 0.968 98 V HN 0.447 nan 8.190 nan 0.000 0.487 99 K N 3.796 124.078 120.400 -0.196 0.000 2.451 99 K HA -0.006 4.313 4.320 -0.001 0.000 0.280 99 K C 0.653 177.298 176.600 0.075 0.000 1.020 99 K CA 0.181 56.438 56.287 -0.051 0.000 1.008 99 K CB -0.061 32.443 32.500 0.007 0.000 0.917 99 K HN 0.821 nan 8.250 nan 0.000 0.478 100 N N 1.612 120.359 118.700 0.079 0.000 2.714 100 N HA -0.213 4.527 4.740 -0.001 0.000 0.250 100 N C 0.714 176.326 175.510 0.171 0.000 1.117 100 N CA 0.872 54.004 53.050 0.136 0.000 0.719 100 N CB -1.606 37.031 38.487 0.250 0.000 1.081 100 N HN 0.465 nan 8.380 nan 0.000 0.557 101 V N 1.172 121.116 119.914 0.050 0.000 2.392 101 V HA -0.292 3.827 4.120 -0.001 0.000 0.249 101 V C 2.258 178.284 176.094 -0.113 0.000 1.059 101 V CA 2.820 65.108 62.300 -0.020 0.000 1.051 101 V CB -0.131 31.639 31.823 -0.088 0.000 0.658 101 V HN 0.491 nan 8.190 nan 0.000 0.455 102 D N -0.012 120.333 120.400 -0.091 0.000 2.116 102 D HA -0.262 4.378 4.640 -0.001 0.000 0.193 102 D C 2.014 178.246 176.300 -0.114 0.000 0.998 102 D CA 2.318 56.249 54.000 -0.114 0.000 0.836 102 D CB -0.746 40.008 40.800 -0.077 0.000 0.951 102 D HN 0.522 nan 8.370 nan 0.000 0.449 103 L N -1.542 119.627 121.223 -0.091 0.000 2.095 103 L HA 0.010 4.350 4.340 -0.001 0.000 0.204 103 L C 2.819 179.624 176.870 -0.108 0.000 1.080 103 L CA 0.785 55.544 54.840 -0.135 0.000 0.759 103 L CB -0.621 41.320 42.059 -0.197 0.000 0.914 103 L HN 0.048 nan 8.230 nan 0.000 0.439 104 W N 0.750 122.042 121.300 -0.014 0.000 2.338 104 W HA -0.224 4.436 4.660 -0.001 0.000 0.304 104 W C 2.824 179.273 176.519 -0.116 0.000 1.212 104 W CA 0.990 58.383 57.345 0.079 0.000 1.264 104 W CB -0.218 29.409 29.460 0.279 0.000 1.142 104 W HN 0.168 nan 8.180 nan 0.000 0.512 105 Q N -0.287 119.330 119.800 -0.305 0.000 2.084 105 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 105 Q C 2.399 178.308 176.000 -0.151 0.000 0.978 105 Q CA 0.969 56.445 55.803 -0.545 0.000 0.844 105 Q CB -0.386 27.889 28.738 -0.773 0.000 0.898 105 Q HN 0.146 nan 8.270 nan 0.000 0.426 106 R N 0.753 121.187 120.500 -0.109 0.000 2.073 106 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 106 R C 2.251 178.555 176.300 0.006 0.000 1.134 106 R CA 1.044 57.110 56.100 -0.057 0.000 0.952 106 R CB -0.643 29.611 30.300 -0.077 0.000 0.850 106 R HN 0.242 nan 8.270 nan 0.000 0.433 107 L N 1.379 122.629 121.223 0.045 0.000 2.056 107 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 107 L C 1.902 178.899 176.870 0.212 0.000 1.078 107 L CA 2.189 57.096 54.840 0.113 0.000 0.749 107 L CB -0.834 41.303 42.059 0.130 0.000 0.901 107 L HN 0.115 nan 8.230 nan 0.000 0.433 108 D N -0.435 120.142 120.400 0.295 0.000 2.106 108 D HA -0.247 4.392 4.640 -0.001 0.000 0.191 108 D C 2.114 178.546 176.300 0.219 0.000 0.997 108 D CA 1.748 55.954 54.000 0.344 0.000 0.834 108 D CB -0.139 40.948 40.800 0.478 0.000 0.956 108 D HN 0.451 nan 8.370 nan 0.000 0.448 109 A N 0.641 123.547 122.820 0.143 0.000 1.865 109 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 109 A C 2.474 180.107 177.584 0.082 0.000 1.191 109 A CA 2.955 55.047 52.037 0.091 0.000 0.623 109 A CB -1.370 17.656 19.000 0.044 0.000 0.826 109 A HN 0.366 nan 8.150 nan 0.000 0.444 110 A N -0.337 122.534 122.820 0.084 0.000 1.917 110 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 110 A C 2.030 179.708 177.584 0.157 0.000 1.182 110 A CA 1.647 53.743 52.037 0.099 0.000 0.633 110 A CB -0.714 18.320 19.000 0.056 0.000 0.819 110 A HN 0.512 nan 8.150 nan 0.000 0.448 111 L N -0.396 120.919 121.223 0.153 0.000 2.622 111 L HA -0.008 4.332 4.340 -0.001 0.000 0.233 111 L C 2.457 179.399 176.870 0.119 0.000 1.156 111 L CA 0.298 55.234 54.840 0.160 0.000 0.866 111 L CB -0.552 41.653 42.059 0.244 0.000 0.980 111 L HN 0.490 nan 8.230 nan 0.000 0.448 112 G N 0.499 109.346 108.800 0.078 0.000 2.424 112 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.214 112 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.214 112 G C 1.129 175.961 174.900 -0.113 0.000 1.202 112 G CA 0.116 45.224 45.100 0.014 0.000 0.793 112 G HN 0.580 nan 8.290 nan 0.000 0.534 113 Q N 0.441 120.103 119.800 -0.231 0.000 2.404 113 Q HA 0.228 4.567 4.340 -0.001 0.000 0.272 113 Q C -0.615 174.876 176.000 -0.849 0.000 0.939 113 Q CA 0.049 55.510 55.803 -0.571 0.000 0.945 113 Q CB -0.233 28.214 28.738 -0.486 0.000 1.195 113 Q HN 0.428 nan 8.270 nan 0.000 0.415 114 H N 0.385 119.337 119.070 -0.196 0.000 3.046 114 H HA 0.221 4.777 4.556 -0.001 0.000 0.361 114 H C -0.767 174.485 175.328 -0.125 0.000 1.235 114 H CA -0.741 55.216 56.048 -0.151 0.000 1.146 114 H CB 1.625 31.310 29.762 -0.128 0.000 1.859 114 H HN 0.218 nan 8.280 nan 0.000 0.548 115 Q N 2.464 122.282 119.800 0.030 0.000 2.673 115 Q HA 0.254 4.594 4.340 -0.001 0.000 0.224 115 Q C -0.106 175.845 176.000 -0.081 0.000 1.226 115 Q CA -0.557 55.232 55.803 -0.023 0.000 1.019 115 Q CB 0.054 28.779 28.738 -0.022 0.000 1.312 115 Q HN 0.332 nan 8.270 nan 0.000 0.566 116 I N 1.544 122.046 120.570 -0.114 0.000 2.496 116 I HA 0.092 4.261 4.170 -0.001 0.000 0.285 116 I C 0.617 176.549 176.117 -0.308 0.000 1.080 116 I CA 0.323 61.441 61.300 -0.304 0.000 1.404 116 I CB 0.467 38.205 38.000 -0.437 0.000 1.403 116 I HN 0.081 nan 8.210 nan 0.000 0.539 117 K N 6.585 126.741 120.400 -0.406 0.000 2.394 117 K HA 0.345 4.665 4.320 -0.001 0.000 0.260 117 K C -1.663 174.666 176.600 -0.452 0.000 0.967 117 K CA -0.587 55.532 56.287 -0.280 0.000 0.855 117 K CB 0.773 33.163 32.500 -0.184 0.000 1.101 117 K HN 0.446 nan 8.250 nan 0.000 0.433 118 W N 2.475 123.573 121.300 -0.336 0.000 2.316 118 W HA 0.272 4.931 4.660 -0.001 0.000 0.321 118 W C 0.020 176.099 176.519 -0.734 0.000 1.203 118 W CA -0.399 56.545 57.345 -0.668 0.000 1.214 118 W CB 1.008 29.877 29.460 -0.985 0.000 1.169 118 W HN 0.499 nan 8.180 nan 0.000 0.561 119 E N 2.342 122.224 120.200 -0.529 0.000 2.402 119 E HA 0.195 4.544 4.350 -0.001 0.000 0.244 119 E C -1.451 175.021 176.600 -0.214 0.000 0.945 119 E CA -0.662 55.556 56.400 -0.303 0.000 0.774 119 E CB 0.506 30.143 29.700 -0.105 0.000 1.296 119 E HN 0.388 nan 8.360 nan 0.000 0.414 120 W N 4.530 125.930 121.300 0.166 0.000 2.304 120 W HA 0.291 4.950 4.660 -0.001 0.000 0.313 120 W C 0.480 177.079 176.519 0.133 0.000 1.323 120 W CA -0.803 56.623 57.345 0.135 0.000 1.223 120 W CB 0.477 29.983 29.460 0.077 0.000 1.237 120 W HN 0.164 nan 8.180 nan 0.000 0.535 127 H N 2.141 121.227 119.070 0.027 0.000 2.589 127 H HA 0.543 5.099 4.556 -0.001 0.000 0.351 127 H C -2.302 172.952 175.328 -0.124 0.000 1.074 127 H CA -2.800 53.215 56.048 -0.055 0.000 1.203 127 H CB 2.044 31.760 29.762 -0.076 0.000 1.558 127 H HN 0.171 nan 8.280 nan 0.000 0.522 128 P HA -0.100 nan 4.420 nan 0.000 0.225 128 P C 0.717 177.929 177.300 -0.146 0.000 1.148 128 P CA 0.948 64.012 63.100 -0.060 0.000 0.779 128 P CB 0.423 32.088 31.700 -0.059 0.000 0.780 129 E N -0.537 119.456 120.200 -0.345 0.000 2.153 129 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 129 E C 1.589 177.973 176.600 -0.360 0.000 0.988 129 E CA 1.170 57.205 56.400 -0.609 0.000 0.811 129 E CB -0.750 27.917 29.700 -1.721 0.000 0.746 129 E HN 0.377 nan 8.360 nan 0.000 0.466 130 N N 0.316 118.901 118.700 -0.192 0.000 2.166 130 N HA -0.169 4.570 4.740 -0.001 0.000 0.186 130 N C 1.650 177.184 175.510 0.039 0.000 1.019 130 N CA 1.164 54.238 53.050 0.041 0.000 0.856 130 N CB -0.003 38.574 38.487 0.150 0.000 0.993 130 N HN 0.190 nan 8.380 nan 0.000 0.426 131 E N 0.682 120.887 120.200 0.008 0.000 2.107 131 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 131 E C 1.602 178.206 176.600 0.007 0.000 0.982 131 E CA 0.581 56.991 56.400 0.017 0.000 0.809 131 E CB 0.246 29.951 29.700 0.009 0.000 0.756 131 E HN 0.186 nan 8.360 nan 0.000 0.459 132 R N 0.260 120.745 120.500 -0.025 0.000 2.091 132 R HA -0.117 4.223 4.340 -0.001 0.000 0.238 132 R C 2.239 178.553 176.300 0.023 0.000 1.136 132 R CA 1.241 57.331 56.100 -0.016 0.000 0.959 132 R CB -0.920 29.350 30.300 -0.050 0.000 0.856 132 R HN 0.244 nan 8.270 nan 0.000 0.437 133 A N 1.207 124.056 122.820 0.049 0.000 1.902 133 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 133 A C 1.973 179.611 177.584 0.091 0.000 1.181 133 A CA 1.895 53.993 52.037 0.102 0.000 0.623 133 A CB -0.604 18.489 19.000 0.154 0.000 0.818 133 A HN 0.373 nan 8.150 nan 0.000 0.443 134 D N -0.439 120.007 120.400 0.076 0.000 2.092 134 D HA -0.196 4.444 4.640 -0.001 0.000 0.193 134 D C 1.861 178.190 176.300 0.048 0.000 0.994 134 D CA 1.876 55.916 54.000 0.068 0.000 0.828 134 D CB -0.195 40.641 40.800 0.060 0.000 0.963 134 D HN 0.619 nan 8.370 nan 0.000 0.450 135 E N -0.410 119.810 120.200 0.034 0.000 2.085 135 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 135 E C 2.389 178.999 176.600 0.016 0.000 0.994 135 E CA 0.713 57.125 56.400 0.020 0.000 0.801 135 E CB -0.107 29.599 29.700 0.010 0.000 0.743 135 E HN 0.388 nan 8.360 nan 0.000 0.453 136 L N 0.500 121.737 121.223 0.023 0.000 2.017 136 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 136 L C 2.597 179.468 176.870 0.003 0.000 1.073 136 L CA 1.079 55.926 54.840 0.012 0.000 0.745 136 L CB -0.462 41.617 42.059 0.034 0.000 0.894 136 L HN 0.150 nan 8.230 nan 0.000 0.432 137 A N 0.096 122.937 122.820 0.035 0.000 1.902 137 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 137 A C 2.376 179.972 177.584 0.021 0.000 1.181 137 A CA 1.576 53.636 52.037 0.039 0.000 0.623 137 A CB -0.461 18.593 19.000 0.090 0.000 0.818 137 A HN 0.317 nan 8.150 nan 0.000 0.443 138 R N -0.564 119.950 120.500 0.023 0.000 2.075 138 R HA -0.026 4.313 4.340 -0.001 0.000 0.232 138 R C 2.498 178.798 176.300 -0.000 0.000 1.126 138 R CA 1.172 57.281 56.100 0.015 0.000 0.963 138 R CB -0.464 29.847 30.300 0.018 0.000 0.858 138 R HN 0.503 nan 8.270 nan 0.000 0.435 139 A N 1.254 124.069 122.820 -0.008 0.000 1.902 139 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 139 A C 2.363 179.927 177.584 -0.033 0.000 1.181 139 A CA 1.749 53.775 52.037 -0.019 0.000 0.623 139 A CB -0.698 18.288 19.000 -0.023 0.000 0.818 139 A HN 0.404 nan 8.150 nan 0.000 0.443 140 A N -0.205 122.586 122.820 -0.048 0.000 1.933 140 A HA 0.179 4.498 4.320 -0.001 0.000 0.218 140 A C 2.472 180.030 177.584 -0.043 0.000 1.175 140 A CA 1.973 53.965 52.037 -0.075 0.000 0.628 140 A CB -0.955 17.963 19.000 -0.136 0.000 0.814 140 A HN 1.086 nan 8.150 nan 0.000 0.444 141 A N -0.824 121.987 122.820 -0.014 0.000 1.972 141 A HA -0.058 4.262 4.320 -0.001 0.000 0.219 141 A C 2.123 179.704 177.584 -0.005 0.000 1.169 141 A CA 1.662 53.703 52.037 0.005 0.000 0.635 141 A CB -0.475 18.534 19.000 0.015 0.000 0.810 141 A HN 0.526 nan 8.150 nan 0.000 0.446 142 M N -0.402 119.191 119.600 -0.013 0.000 2.595 142 M HA 0.060 4.539 4.480 -0.001 0.000 0.248 142 M C -0.322 175.965 176.300 -0.021 0.000 1.119 142 M CA 0.455 55.747 55.300 -0.014 0.000 1.079 142 M CB 0.195 32.788 32.600 -0.012 0.000 1.472 142 M HN 0.261 nan 8.290 nan 0.000 0.501 143 N N 0.876 119.557 118.700 -0.032 0.000 2.664 143 N HA 0.254 4.994 4.740 -0.001 0.000 0.287 143 N C -2.714 172.761 175.510 -0.059 0.000 1.869 143 N CA -0.664 52.361 53.050 -0.041 0.000 0.832 143 N CB 0.754 39.215 38.487 -0.044 0.000 1.293 143 N HN 0.103 nan 8.380 nan 0.000 0.498 144 P HA 0.101 nan 4.420 nan 0.000 0.271 144 P C 0.582 177.826 177.300 -0.094 0.000 1.216 144 P CA 0.217 63.271 63.100 -0.077 0.000 0.771 144 P CB 1.181 32.861 31.700 -0.033 0.000 0.864 145 T N -0.482 113.983 114.554 -0.149 0.000 3.016 145 T HA 0.298 4.647 4.350 -0.001 0.000 0.271 145 T C 0.637 175.243 174.700 -0.157 0.000 0.968 145 T CA -0.128 61.895 62.100 -0.128 0.000 0.891 145 T CB -0.051 68.747 68.868 -0.116 0.000 1.149 145 T HN 0.198 nan 8.240 nan 0.000 0.524 146 L N 0.473 121.537 121.223 -0.266 0.000 2.260 146 L HA 0.721 5.061 4.340 -0.001 0.000 0.265 146 L C -0.382 176.418 176.870 -0.117 0.000 1.015 146 L CA -1.205 53.464 54.840 -0.285 0.000 0.826 146 L CB 1.923 43.592 42.059 -0.650 0.000 1.373 146 L HN 0.105 nan 8.230 nan 0.000 0.450 147 E N 0.481 120.707 120.200 0.043 0.000 2.210 147 E HA 0.110 4.460 4.350 -0.001 0.000 0.266 147 E C -1.566 175.251 176.600 0.362 0.000 0.883 147 E CA -0.659 55.847 56.400 0.178 0.000 0.761 147 E CB 1.836 31.596 29.700 0.100 0.000 1.156 147 E HN 0.447 nan 8.360 nan 0.000 0.412 148 D N 3.425 124.043 120.400 0.363 0.000 2.470 148 D HA -0.006 4.633 4.640 -0.001 0.000 0.226 148 D C 1.145 177.536 176.300 0.150 0.000 1.196 148 D CA 0.034 54.157 54.000 0.204 0.000 0.979 148 D CB 0.557 41.352 40.800 -0.009 0.000 1.059 148 D HN 0.526 nan 8.370 nan 0.000 0.515 149 T N -0.436 114.200 114.554 0.137 0.000 2.977 149 T HA -0.056 4.293 4.350 -0.001 0.000 0.271 149 T C 1.807 176.547 174.700 0.067 0.000 1.105 149 T CA 0.811 62.968 62.100 0.094 0.000 1.116 149 T CB -0.049 68.864 68.868 0.075 0.000 0.878 149 T HN 0.266 nan 8.240 nan 0.000 0.509 150 G N -0.510 108.325 108.800 0.059 0.000 2.623 150 G HA2 0.010 3.969 3.960 -0.001 0.000 0.214 150 G HA3 0.010 3.969 3.960 -0.001 0.000 0.214 150 G C 0.318 175.247 174.900 0.048 0.000 1.138 150 G CA -0.376 44.741 45.100 0.027 0.000 0.794 150 G HN 0.646 nan 8.290 nan 0.000 0.535 151 Y N 2.445 122.724 120.300 -0.034 0.000 2.570 151 Y HA 0.391 4.941 4.550 -0.001 0.000 0.336 151 Y C 0.715 176.605 175.900 -0.017 0.000 1.284 151 Y CA -0.519 57.562 58.100 -0.031 0.000 1.761 151 Y CB -0.394 38.047 38.460 -0.031 0.000 1.724 151 Y HN 0.159 nan 8.280 nan 0.000 0.455 152 Q N 0.000 119.667 119.800 -0.221 0.000 2.315 152 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 152 Q CA 0.000 55.691 55.803 -0.186 0.000 1.022 152 Q CB 0.000 28.682 28.738 -0.093 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481