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 3fnk_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLDMIKASYI TMGYDKNAAE VGEIIKATVK INKITNFSGY QVNIKYDPTV DATA SEQUENCE LQAVNPKTGV AYTNSSLPTS GELLVSEDYG PIVQGVHKIS EGILNLSRSY DATA SEQUENCE TALEVYRASE SPEETGTLAV VGFKVLQKKA TTVVFEDSET MPNGITGTTL DATA SEQUENCE FNWYGNRIQS GYFVIQPGEI NSAP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.453 175.510 -0.095 0.000 1.280 3 N CA 0.000 52.997 53.050 -0.088 0.000 0.885 3 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 4 L N -0.707 120.471 121.223 -0.076 0.000 2.454 4 L HA 0.694 5.034 4.340 0.001 0.000 0.256 4 L C -0.634 176.189 176.870 -0.079 0.000 1.136 4 L CA -0.269 54.529 54.840 -0.070 0.000 0.804 4 L CB 0.511 42.544 42.059 -0.043 0.000 1.181 4 L HN -0.025 nan 8.230 nan 0.000 0.469 5 D N 0.839 121.203 120.400 -0.061 0.000 2.466 5 D HA 0.452 5.093 4.640 0.001 0.000 0.262 5 D C 0.435 176.741 176.300 0.011 0.000 1.177 5 D CA -0.124 53.860 54.000 -0.027 0.000 1.035 5 D CB 1.247 42.050 40.800 0.005 0.000 1.105 5 D HN 0.598 nan 8.370 nan 0.000 0.551 6 M N 0.431 120.061 119.600 0.050 0.000 3.067 6 M HA -0.104 4.377 4.480 0.001 0.000 0.248 6 M C -1.516 174.809 176.300 0.040 0.000 0.465 6 M CA 0.170 55.492 55.300 0.038 0.000 0.907 6 M CB -1.528 31.081 32.600 0.015 0.000 3.256 6 M HN 0.362 nan 8.290 nan 0.000 0.504 7 I N -0.383 120.234 120.570 0.079 0.000 2.647 7 I HA 0.322 4.493 4.170 0.001 0.000 0.295 7 I C 1.217 177.389 176.117 0.092 0.000 1.078 7 I CA -0.629 60.724 61.300 0.088 0.000 1.048 7 I CB 2.370 40.454 38.000 0.141 0.000 1.239 7 I HN 0.170 nan 8.210 nan 0.000 0.421 8 K N 3.153 123.591 120.400 0.062 0.000 2.314 8 K HA 0.227 4.548 4.320 0.001 0.000 0.198 8 K C 0.676 177.321 176.600 0.075 0.000 1.045 8 K CA 0.204 56.522 56.287 0.051 0.000 0.988 8 K CB 0.292 32.812 32.500 0.034 0.000 0.783 8 K HN 0.657 nan 8.250 nan 0.000 0.484 9 A N 1.648 124.541 122.820 0.123 0.000 2.386 9 A HA 0.210 4.531 4.320 0.001 0.000 0.248 9 A C -0.005 177.713 177.584 0.224 0.000 1.082 9 A CA -0.188 51.969 52.037 0.201 0.000 0.789 9 A CB 0.437 19.555 19.000 0.197 0.000 1.025 9 A HN 0.080 nan 8.150 nan 0.000 0.490 10 S N 0.815 116.649 115.700 0.224 0.000 2.528 10 S HA 0.553 5.024 4.470 0.001 0.000 0.277 10 S C -0.629 174.147 174.600 0.292 0.000 1.297 10 S CA 0.088 58.347 58.200 0.099 0.000 1.052 10 S CB -0.019 63.233 63.200 0.087 0.000 0.917 10 S HN 0.719 nan 8.310 nan 0.000 0.492 11 Y N 0.290 120.658 120.300 0.113 0.000 2.705 11 Y HA 0.749 5.299 4.550 0.001 0.000 0.332 11 Y C -1.244 174.628 175.900 -0.048 0.000 1.221 11 Y CA -1.553 56.634 58.100 0.146 0.000 1.059 11 Y CB 0.899 39.444 38.460 0.142 0.000 1.298 11 Y HN 0.517 nan 8.280 nan 0.000 0.459 12 I N 1.218 121.941 120.570 0.256 0.000 2.545 12 I HA 0.718 4.888 4.170 0.001 0.000 0.292 12 I C -1.058 175.123 176.117 0.106 0.000 1.040 12 I CA -0.216 61.101 61.300 0.029 0.000 1.068 12 I CB 2.123 39.958 38.000 -0.275 0.000 1.251 12 I HN 0.969 nan 8.210 nan 0.000 0.424 13 T N 6.692 121.328 114.554 0.137 0.000 2.778 13 T HA 0.472 4.822 4.350 0.001 0.000 0.293 13 T C -1.386 173.483 174.700 0.282 0.000 1.144 13 T CA -0.728 61.482 62.100 0.183 0.000 1.010 13 T CB 1.701 70.592 68.868 0.038 0.000 1.325 13 T HN 0.634 nan 8.240 nan 0.000 0.515 14 M N 1.819 121.582 119.600 0.270 0.000 2.243 14 M HA 0.648 5.129 4.480 0.001 0.000 0.324 14 M C -0.216 175.961 176.300 -0.205 0.000 1.031 14 M CA -0.498 54.823 55.300 0.036 0.000 0.949 14 M CB 1.128 33.667 32.600 -0.101 0.000 1.615 14 M HN 0.742 nan 8.290 nan 0.000 0.430 15 G N 3.333 112.023 108.800 -0.183 0.000 2.400 15 G HA2 0.602 4.562 3.960 0.001 0.000 0.333 15 G HA3 0.602 4.562 3.960 0.001 0.000 0.333 15 G C -1.843 172.923 174.900 -0.222 0.000 1.143 15 G CA -0.293 44.657 45.100 -0.251 0.000 0.914 15 G HN 0.626 nan 8.290 nan 0.000 0.480 16 Y N 0.588 120.893 120.300 0.008 0.000 2.361 16 Y HA 0.231 4.781 4.550 0.001 0.000 0.332 16 Y C 1.379 177.281 175.900 0.004 0.000 1.101 16 Y CA -1.608 56.496 58.100 0.008 0.000 1.137 16 Y CB 1.770 40.227 38.460 -0.004 0.000 1.207 16 Y HN 0.633 nan 8.280 nan 0.000 0.463 17 D N 0.373 120.885 120.400 0.186 0.000 2.312 17 D HA -0.062 4.578 4.640 0.001 0.000 0.211 17 D C -0.164 176.185 176.300 0.083 0.000 0.964 17 D CA 0.715 54.775 54.000 0.098 0.000 0.877 17 D CB 0.240 41.077 40.800 0.062 0.000 0.924 17 D HN 0.626 nan 8.370 nan 0.000 0.515 18 K N -0.834 119.624 120.400 0.098 0.000 2.568 18 K HA 0.263 4.583 4.320 0.001 0.000 0.273 18 K C -0.649 175.967 176.600 0.026 0.000 0.951 18 K CA -0.757 55.560 56.287 0.051 0.000 0.854 18 K CB 1.015 33.519 32.500 0.008 0.000 1.424 18 K HN -0.205 nan 8.250 nan 0.000 0.427 19 N N 0.377 119.091 118.700 0.022 0.000 2.405 19 N HA 0.117 4.857 4.740 0.001 0.000 0.175 19 N C -0.170 175.299 175.510 -0.070 0.000 1.051 19 N CA 0.354 53.403 53.050 -0.003 0.000 0.899 19 N CB 0.383 38.894 38.487 0.039 0.000 1.000 19 N HN 0.646 nan 8.380 nan 0.000 0.451 20 A N -0.532 122.254 122.820 -0.057 0.000 2.449 20 A HA 0.907 5.228 4.320 0.001 0.000 0.302 20 A C -1.251 176.299 177.584 -0.057 0.000 1.048 20 A CA -0.334 51.667 52.037 -0.060 0.000 0.708 20 A CB 1.665 20.643 19.000 -0.036 0.000 1.274 20 A HN 0.389 nan 8.150 nan 0.000 0.410 21 A N 1.453 124.236 122.820 -0.062 0.000 2.604 21 A HA 0.712 5.032 4.320 0.001 0.000 0.295 21 A C -1.003 176.555 177.584 -0.043 0.000 1.067 21 A CA -0.678 51.329 52.037 -0.050 0.000 0.683 21 A CB 0.838 19.804 19.000 -0.057 0.000 1.281 21 A HN 0.704 nan 8.150 nan 0.000 0.407 22 E N 0.546 120.727 120.200 -0.032 0.000 2.374 22 E HA 0.341 4.692 4.350 0.001 0.000 0.260 22 E C 0.167 176.751 176.600 -0.026 0.000 1.101 22 E CA -0.509 55.875 56.400 -0.026 0.000 0.907 22 E CB 0.725 30.413 29.700 -0.020 0.000 1.014 22 E HN 0.430 nan 8.360 nan 0.000 0.427 23 V N 1.598 121.499 119.914 -0.021 0.000 2.681 23 V HA 0.125 4.246 4.120 0.001 0.000 0.306 23 V C 1.621 177.706 176.094 -0.015 0.000 1.077 23 V CA 1.844 64.133 62.300 -0.017 0.000 1.224 23 V CB -0.196 31.619 31.823 -0.013 0.000 0.879 23 V HN 1.011 nan 8.190 nan 0.000 0.494 24 G N 3.252 112.043 108.800 -0.015 0.000 2.241 24 G HA2 -0.200 3.761 3.960 0.001 0.000 0.244 24 G HA3 -0.200 3.761 3.960 0.001 0.000 0.244 24 G C 0.100 174.989 174.900 -0.019 0.000 0.998 24 G CA 0.171 45.262 45.100 -0.014 0.000 0.621 24 G HN 0.677 nan 8.290 nan 0.000 0.519 25 E N 0.841 121.028 120.200 -0.022 0.000 2.373 25 E HA 0.514 4.864 4.350 0.001 0.000 0.263 25 E C 0.687 177.268 176.600 -0.031 0.000 1.073 25 E CA -0.007 56.378 56.400 -0.026 0.000 0.894 25 E CB 1.171 30.855 29.700 -0.027 0.000 1.008 25 E HN 0.676 nan 8.360 nan 0.000 0.420 26 I N -0.382 120.168 120.570 -0.033 0.000 2.354 26 I HA 0.458 4.629 4.170 0.001 0.000 0.292 26 I C -0.560 175.537 176.117 -0.034 0.000 0.989 26 I CA -0.808 60.468 61.300 -0.041 0.000 1.188 26 I CB 0.815 38.782 38.000 -0.055 0.000 1.342 26 I HN 0.322 nan 8.210 nan 0.000 0.457 27 I N 6.630 127.182 120.570 -0.030 0.000 2.336 27 I HA 0.283 4.453 4.170 0.001 0.000 0.292 27 I C 0.186 176.317 176.117 0.023 0.000 0.991 27 I CA -0.623 60.665 61.300 -0.020 0.000 1.227 27 I CB 1.528 39.468 38.000 -0.100 0.000 1.366 27 I HN 0.642 nan 8.210 nan 0.000 0.466 28 K N 5.875 126.301 120.400 0.043 0.000 2.248 28 K HA 0.728 5.048 4.320 0.001 0.000 0.281 28 K C -0.757 175.943 176.600 0.166 0.000 1.054 28 K CA -0.475 55.845 56.287 0.055 0.000 0.903 28 K CB 1.579 34.090 32.500 0.019 0.000 1.077 28 K HN 0.582 nan 8.250 nan 0.000 0.474 29 A N 3.416 126.353 122.820 0.194 0.000 2.260 29 A HA 0.379 4.699 4.320 0.001 0.000 0.314 29 A C -0.612 177.039 177.584 0.111 0.000 1.257 29 A CA -0.633 51.570 52.037 0.277 0.000 0.871 29 A CB 0.815 20.094 19.000 0.466 0.000 1.166 29 A HN 0.734 nan 8.150 nan 0.000 0.522 30 T N 2.516 117.110 114.554 0.067 0.000 2.770 30 T HA 0.441 4.791 4.350 0.001 0.000 0.283 30 T C -0.149 174.570 174.700 0.031 0.000 0.988 30 T CA -0.280 61.840 62.100 0.034 0.000 0.957 30 T CB 1.107 69.988 68.868 0.022 0.000 0.930 30 T HN 0.393 nan 8.240 nan 0.000 0.443 31 V N 5.633 125.564 119.914 0.027 0.000 2.498 31 V HA 0.543 4.664 4.120 0.001 0.000 0.279 31 V C 0.211 176.270 176.094 -0.060 0.000 1.048 31 V CA -0.339 61.982 62.300 0.035 0.000 0.967 31 V CB 0.638 32.453 31.823 -0.014 0.000 0.988 31 V HN 0.898 nan 8.190 nan 0.000 0.473 32 K N 5.337 125.705 120.400 -0.054 0.000 2.556 32 K HA 0.794 5.115 4.320 0.001 0.000 0.274 32 K C -1.353 175.167 176.600 -0.133 0.000 0.966 32 K CA -0.947 55.282 56.287 -0.097 0.000 0.865 32 K CB 2.566 35.051 32.500 -0.026 0.000 1.444 32 K HN 0.560 nan 8.250 nan 0.000 0.433 33 I N -1.747 118.667 120.570 -0.260 0.000 3.042 33 I HA 0.621 4.791 4.170 0.001 0.000 0.310 33 I C -1.502 174.318 176.117 -0.495 0.000 1.117 33 I CA -0.956 60.098 61.300 -0.410 0.000 1.003 33 I CB 2.396 40.028 38.000 -0.614 0.000 1.228 33 I HN 0.696 nan 8.210 nan 0.000 0.443 34 N N 2.208 120.464 118.700 -0.740 0.000 2.430 34 N HA 0.346 5.086 4.740 0.001 0.000 0.290 34 N C -1.347 173.865 175.510 -0.496 0.000 1.063 34 N CA -0.612 52.002 53.050 -0.726 0.000 0.883 34 N CB 1.248 38.943 38.487 -1.321 0.000 1.465 34 N HN 0.695 nan 8.380 nan 0.000 0.493 35 K N 2.484 122.698 120.400 -0.310 0.000 3.419 35 K HA -0.137 4.184 4.320 0.001 0.000 0.272 35 K C -0.664 175.830 176.600 -0.178 0.000 0.973 35 K CA 0.534 56.704 56.287 -0.194 0.000 0.749 35 K CB -1.106 31.315 32.500 -0.132 0.000 1.403 35 K HN 0.484 nan 8.250 nan 0.000 0.456 36 I N 1.672 122.110 120.570 -0.220 0.000 2.304 36 I HA 0.055 4.225 4.170 0.001 0.000 0.291 36 I C 1.042 177.100 176.117 -0.098 0.000 1.018 36 I CA -0.033 61.159 61.300 -0.180 0.000 1.260 36 I CB 1.010 38.832 38.000 -0.297 0.000 1.390 36 I HN 0.028 nan 8.210 nan 0.000 0.475 37 T N 7.275 121.780 114.554 -0.082 0.000 2.817 37 T HA 0.027 4.377 4.350 0.001 0.000 0.295 37 T C 0.872 175.449 174.700 -0.204 0.000 0.958 37 T CA 0.119 62.146 62.100 -0.121 0.000 1.157 37 T CB -0.254 68.571 68.868 -0.072 0.000 0.898 37 T HN 0.532 nan 8.240 nan 0.000 0.536 38 N N 1.077 119.525 118.700 -0.421 0.000 2.725 38 N HA -0.190 4.551 4.740 0.001 0.000 0.249 38 N C -0.250 174.994 175.510 -0.443 0.000 1.103 38 N CA 0.387 52.899 53.050 -0.896 0.000 0.707 38 N CB -1.743 35.961 38.487 -1.304 0.000 1.043 38 N HN 0.750 nan 8.380 nan 0.000 0.553 39 F N 1.414 121.219 119.950 -0.241 0.000 2.607 39 F HA 0.093 4.621 4.527 0.001 0.000 0.374 39 F C 1.554 177.462 175.800 0.180 0.000 1.104 39 F CA 1.070 59.046 58.000 -0.039 0.000 1.296 39 F CB 0.629 39.598 39.000 -0.052 0.000 1.085 39 F HN 0.168 nan 8.300 nan 0.000 0.584 40 S N 2.938 118.303 115.700 -0.558 0.000 2.787 40 S HA 0.593 5.064 4.470 0.001 0.000 0.255 40 S C 0.111 174.312 174.600 -0.665 0.000 1.051 40 S CA 0.057 58.077 58.200 -0.301 0.000 1.124 40 S CB 0.184 63.513 63.200 0.215 0.000 1.104 40 S HN 1.266 nan 8.310 nan 0.000 0.623 41 G N 0.694 108.811 108.800 -1.139 0.000 2.355 41 G HA2 0.469 4.430 3.960 0.001 0.000 0.296 41 G HA3 0.469 4.430 3.960 0.001 0.000 0.296 41 G C -1.820 173.089 174.900 0.016 0.000 1.507 41 G CA -0.510 44.301 45.100 -0.482 0.000 0.823 41 G HN 0.807 nan 8.290 nan 0.000 0.569 42 Y N -1.430 118.970 120.300 0.167 0.000 2.562 42 Y HA 0.861 5.412 4.550 0.001 0.000 0.345 42 Y C -0.714 175.309 175.900 0.205 0.000 1.045 42 Y CA -1.327 56.919 58.100 0.244 0.000 1.028 42 Y CB 2.052 40.679 38.460 0.278 0.000 1.297 42 Y HN 0.692 nan 8.280 nan 0.000 0.463 43 Q N 3.001 122.990 119.800 0.315 0.000 2.337 43 Q HA 0.744 5.084 4.340 0.001 0.000 0.270 43 Q C -1.855 174.366 176.000 0.369 0.000 1.043 43 Q CA -1.117 54.853 55.803 0.279 0.000 0.794 43 Q CB 2.678 31.534 28.738 0.196 0.000 1.281 43 Q HN 0.974 nan 8.270 nan 0.000 0.446 44 V N 0.787 120.963 119.914 0.437 0.000 2.925 44 V HA 0.680 4.800 4.120 0.001 0.000 0.311 44 V C -1.338 174.976 176.094 0.367 0.000 1.104 44 V CA -0.986 61.545 62.300 0.385 0.000 0.954 44 V CB 2.035 34.121 31.823 0.439 0.000 1.022 44 V HN 0.832 nan 8.190 nan 0.000 0.427 45 N N 2.538 121.448 118.700 0.350 0.000 2.407 45 N HA 0.716 5.457 4.740 0.001 0.000 0.277 45 N C -1.212 174.475 175.510 0.294 0.000 0.995 45 N CA -0.482 52.742 53.050 0.290 0.000 0.903 45 N CB 1.378 39.999 38.487 0.224 0.000 1.218 45 N HN 0.868 nan 8.380 nan 0.000 0.487 46 I N 1.963 122.681 120.570 0.246 0.000 2.433 46 I HA 0.349 4.520 4.170 0.001 0.000 0.292 46 I C -0.334 175.913 176.117 0.216 0.000 1.001 46 I CA -0.991 60.411 61.300 0.169 0.000 1.119 46 I CB 1.854 39.947 38.000 0.155 0.000 1.289 46 I HN 0.346 nan 8.210 nan 0.000 0.438 47 K N 6.712 127.198 120.400 0.143 0.000 2.244 47 K HA 0.577 4.898 4.320 0.001 0.000 0.260 47 K C -1.470 175.215 176.600 0.142 0.000 0.951 47 K CA -0.397 55.962 56.287 0.120 0.000 0.826 47 K CB 1.042 33.570 32.500 0.046 0.000 1.108 47 K HN 0.481 nan 8.250 nan 0.000 0.433 48 Y N -0.780 119.494 120.300 -0.044 0.000 2.644 48 Y HA 0.516 5.067 4.550 0.001 0.000 0.338 48 Y C -0.988 174.868 175.900 -0.073 0.000 1.119 48 Y CA -1.387 56.636 58.100 -0.128 0.000 1.060 48 Y CB 1.222 39.543 38.460 -0.231 0.000 1.294 48 Y HN 0.393 nan 8.280 nan 0.000 0.472 49 D N 3.227 123.594 120.400 -0.055 0.000 2.411 49 D HA 0.277 4.917 4.640 0.001 0.000 0.225 49 D C -1.795 174.481 176.300 -0.041 0.000 1.156 49 D CA -2.633 51.306 54.000 -0.102 0.000 0.874 49 D CB 1.513 42.281 40.800 -0.054 0.000 1.034 49 D HN 0.397 nan 8.370 nan 0.000 0.502 50 P HA -0.138 nan 4.420 nan 0.000 0.219 50 P C 1.316 178.638 177.300 0.038 0.000 1.150 50 P CA 1.170 64.253 63.100 -0.029 0.000 0.814 50 P CB -0.103 31.514 31.700 -0.140 0.000 0.787 51 T N -3.065 111.484 114.554 -0.008 0.000 2.929 51 T HA -0.046 4.305 4.350 0.001 0.000 0.271 51 T C 1.694 176.402 174.700 0.012 0.000 1.085 51 T CA 1.230 63.331 62.100 0.002 0.000 1.125 51 T CB -1.016 67.844 68.868 -0.014 0.000 0.874 51 T HN -0.049 nan 8.240 nan 0.000 0.494 52 V N -0.317 119.607 119.914 0.017 0.000 3.151 52 V HA 0.470 4.590 4.120 0.001 0.000 0.241 52 V C 0.698 176.809 176.094 0.028 0.000 1.173 52 V CA 0.159 62.464 62.300 0.009 0.000 1.154 52 V CB 0.158 31.971 31.823 -0.018 0.000 0.898 52 V HN 0.364 nan 8.190 nan 0.000 0.473 53 L N 0.713 121.991 121.223 0.092 0.000 2.362 53 L HA 0.589 4.930 4.340 0.001 0.000 0.271 53 L C -0.577 176.448 176.870 0.260 0.000 1.002 53 L CA -0.195 54.724 54.840 0.133 0.000 0.818 53 L CB 2.106 44.197 42.059 0.055 0.000 1.298 53 L HN 0.162 nan 8.230 nan 0.000 0.420 54 Q N 2.359 122.261 119.800 0.170 0.000 2.333 54 Q HA 0.652 4.992 4.340 0.001 0.000 0.268 54 Q C -0.833 175.131 176.000 -0.059 0.000 1.007 54 Q CA -0.789 55.090 55.803 0.127 0.000 0.810 54 Q CB 2.010 30.785 28.738 0.063 0.000 1.264 54 Q HN 0.756 nan 8.270 nan 0.000 0.452 55 A N 3.733 126.427 122.820 -0.209 0.000 2.491 55 A HA 0.447 4.768 4.320 0.001 0.000 0.261 55 A C -0.054 177.127 177.584 -0.672 0.000 1.101 55 A CA -0.043 51.574 52.037 -0.699 0.000 0.772 55 A CB -0.211 18.372 19.000 -0.695 0.000 1.043 55 A HN 0.701 nan 8.150 nan 0.000 0.501 56 V N 1.296 120.689 119.914 -0.869 0.000 3.141 56 V HA 0.534 4.654 4.120 0.001 0.000 0.312 56 V C 0.125 175.824 176.094 -0.658 0.000 1.157 56 V CA -1.439 60.523 62.300 -0.563 0.000 1.041 56 V CB 1.743 33.409 31.823 -0.261 0.000 1.071 56 V HN 0.837 nan 8.190 nan 0.000 0.441 57 N N 2.973 121.598 118.700 -0.125 0.000 2.454 57 N HA 0.178 4.919 4.740 0.001 0.000 0.260 57 N C -1.545 173.919 175.510 -0.077 0.000 1.218 57 N CA -0.852 52.227 53.050 0.048 0.000 0.904 57 N CB 1.756 40.318 38.487 0.125 0.000 1.065 57 N HN 0.628 nan 8.380 nan 0.000 0.462 58 P HA -0.090 nan 4.420 nan 0.000 0.222 58 P C 0.522 177.802 177.300 -0.034 0.000 1.153 58 P CA 1.460 64.513 63.100 -0.078 0.000 0.798 58 P CB 0.190 31.854 31.700 -0.060 0.000 0.796 59 K N -0.499 119.897 120.400 -0.008 0.000 2.358 59 K HA 0.138 4.459 4.320 0.001 0.000 0.197 59 K C 1.427 178.028 176.600 0.002 0.000 1.025 59 K CA 0.707 56.994 56.287 -0.000 0.000 1.104 59 K CB -0.354 32.151 32.500 0.009 0.000 0.855 59 K HN 0.085 nan 8.250 nan 0.000 0.531 60 T N -4.667 109.888 114.554 0.003 0.000 3.075 60 T HA 0.324 4.675 4.350 0.001 0.000 0.251 60 T C 1.556 176.253 174.700 -0.005 0.000 0.979 60 T CA 0.548 62.651 62.100 0.005 0.000 1.033 60 T CB 0.575 69.453 68.868 0.017 0.000 1.104 60 T HN 0.319 nan 8.240 nan 0.000 0.473 61 G N 0.988 109.778 108.800 -0.016 0.000 2.201 61 G HA2 -0.171 3.789 3.960 0.001 0.000 0.212 61 G HA3 -0.171 3.789 3.960 0.001 0.000 0.212 61 G C 0.032 174.919 174.900 -0.022 0.000 0.994 61 G CA -0.153 44.928 45.100 -0.032 0.000 0.644 61 G HN 0.771 nan 8.290 nan 0.000 0.508 62 V N 2.222 122.140 119.914 0.007 0.000 2.529 62 V HA 0.506 4.627 4.120 0.001 0.000 0.292 62 V C 1.403 177.527 176.094 0.051 0.000 1.028 62 V CA 0.067 62.386 62.300 0.032 0.000 1.074 62 V CB 0.858 32.711 31.823 0.050 0.000 0.958 62 V HN 1.307 nan 8.190 nan 0.000 0.481 63 A N 5.860 128.708 122.820 0.046 0.000 2.584 63 A HA 0.150 4.470 4.320 0.001 0.000 0.239 63 A C -0.174 177.520 177.584 0.183 0.000 1.043 63 A CA 0.104 52.179 52.037 0.064 0.000 0.756 63 A CB -0.335 18.701 19.000 0.061 0.000 0.963 63 A HN 0.616 nan 8.150 nan 0.000 0.511 64 Y N 1.475 121.766 120.300 -0.015 0.000 2.397 64 Y HA 0.304 4.854 4.550 0.001 0.000 0.335 64 Y C 1.659 177.598 175.900 0.066 0.000 1.213 64 Y CA 0.211 58.320 58.100 0.015 0.000 1.391 64 Y CB 0.660 39.102 38.460 -0.031 0.000 1.293 64 Y HN 0.881 nan 8.280 nan 0.000 0.557 65 T N -1.326 113.348 114.554 0.201 0.000 2.893 65 T HA 0.235 4.586 4.350 0.001 0.000 0.279 65 T C 0.900 175.720 174.700 0.200 0.000 0.991 65 T CA -0.886 61.306 62.100 0.153 0.000 0.950 65 T CB 0.716 69.629 68.868 0.076 0.000 1.223 65 T HN 0.452 nan 8.240 nan 0.000 0.585 66 N N 0.498 119.281 118.700 0.139 0.000 2.609 66 N HA 0.003 4.744 4.740 0.001 0.000 0.190 66 N C 1.183 176.644 175.510 -0.080 0.000 1.157 66 N CA 0.907 54.027 53.050 0.117 0.000 0.918 66 N CB -0.154 38.382 38.487 0.081 0.000 0.978 66 N HN 0.765 nan 8.380 nan 0.000 0.448 67 S N -2.684 112.969 115.700 -0.079 0.000 2.847 67 S HA 0.234 4.705 4.470 0.001 0.000 0.254 67 S C 0.325 174.820 174.600 -0.175 0.000 1.039 67 S CA -0.638 57.452 58.200 -0.182 0.000 1.113 67 S CB 0.251 63.390 63.200 -0.102 0.000 1.092 67 S HN -0.118 nan 8.310 nan 0.000 0.620 68 S N 2.515 118.140 115.700 -0.124 0.000 2.558 68 S HA 0.322 4.793 4.470 0.001 0.000 0.288 68 S C 0.171 174.604 174.600 -0.277 0.000 1.318 68 S CA -0.243 57.792 58.200 -0.275 0.000 1.056 68 S CB 0.197 63.024 63.200 -0.622 0.000 0.853 68 S HN 0.478 nan 8.310 nan 0.000 0.505 69 L N 4.852 125.932 121.223 -0.238 0.000 2.371 69 L HA 0.348 4.688 4.340 0.001 0.000 0.272 69 L C -1.706 175.082 176.870 -0.136 0.000 1.124 69 L CA -1.915 52.846 54.840 -0.131 0.000 0.816 69 L CB 0.029 42.050 42.059 -0.064 0.000 1.129 69 L HN 0.403 nan 8.230 nan 0.000 0.448 70 P HA 0.084 nan 4.420 nan 0.000 0.272 70 P C -0.595 176.764 177.300 0.098 0.000 1.223 70 P CA -0.372 62.797 63.100 0.116 0.000 0.784 70 P CB 0.475 32.290 31.700 0.191 0.000 0.923 71 T N 1.202 115.822 114.554 0.111 0.000 2.907 71 T HA 0.167 4.518 4.350 0.001 0.000 0.298 71 T C 0.698 175.445 174.700 0.078 0.000 1.017 71 T CA -0.018 62.129 62.100 0.078 0.000 1.118 71 T CB 0.118 69.026 68.868 0.066 0.000 0.948 71 T HN 0.264 nan 8.240 nan 0.000 0.531 72 S N 1.131 116.871 115.700 0.067 0.000 2.585 72 S HA 0.511 4.982 4.470 0.001 0.000 0.273 72 S C 1.029 175.664 174.600 0.059 0.000 1.339 72 S CA -0.615 57.629 58.200 0.072 0.000 1.028 72 S CB 0.789 64.025 63.200 0.060 0.000 0.906 72 S HN 0.868 nan 8.310 nan 0.000 0.528 73 G N 0.746 109.583 108.800 0.062 0.000 2.641 73 G HA2 0.328 4.288 3.960 0.001 0.000 0.239 73 G HA3 0.328 4.288 3.960 0.001 0.000 0.239 73 G C 0.178 175.105 174.900 0.045 0.000 1.402 73 G CA -0.459 44.666 45.100 0.042 0.000 1.046 73 G HN 0.710 nan 8.290 nan 0.000 0.565 74 E N -1.007 119.216 120.200 0.038 0.000 2.230 74 E HA 0.111 4.461 4.350 0.001 0.000 0.192 74 E C 0.618 177.260 176.600 0.070 0.000 0.987 74 E CA 0.212 56.639 56.400 0.046 0.000 0.841 74 E CB 0.046 29.767 29.700 0.034 0.000 0.783 74 E HN 0.164 nan 8.360 nan 0.000 0.481 75 L N 0.506 121.775 121.223 0.076 0.000 2.387 75 L HA 0.299 4.640 4.340 0.001 0.000 0.266 75 L C 0.601 177.523 176.870 0.086 0.000 1.059 75 L CA -0.643 54.268 54.840 0.119 0.000 0.801 75 L CB 0.920 43.071 42.059 0.153 0.000 1.223 75 L HN 0.120 nan 8.230 nan 0.000 0.456 76 L N 0.489 121.714 121.223 0.003 0.000 4.291 76 L HA -0.189 4.151 4.340 0.001 0.000 0.413 76 L C 0.647 177.501 176.870 -0.027 0.000 1.162 76 L CA 0.129 54.750 54.840 -0.366 0.000 0.961 76 L CB -1.729 40.154 42.059 -0.293 0.000 2.095 76 L HN 0.648 nan 8.230 nan 0.000 0.838 77 V N -4.471 115.529 119.914 0.144 0.000 3.319 77 V HA 0.277 4.398 4.120 0.001 0.000 0.317 77 V C 1.167 177.331 176.094 0.117 0.000 1.411 77 V CA 0.512 62.887 62.300 0.125 0.000 1.112 77 V CB 1.176 33.042 31.823 0.072 0.000 1.031 77 V HN 0.350 nan 8.190 nan 0.000 0.448 78 S N 1.393 117.197 115.700 0.173 0.000 2.422 78 S HA 0.220 4.691 4.470 0.001 0.000 0.283 78 S C 1.122 175.598 174.600 -0.206 0.000 1.163 78 S CA -0.311 57.813 58.200 -0.128 0.000 1.054 78 S CB 0.759 63.711 63.200 -0.413 0.000 0.967 78 S HN 0.505 nan 8.310 nan 0.000 0.499 79 E N 3.755 123.857 120.200 -0.165 0.000 2.150 79 E HA -0.110 4.241 4.350 0.001 0.000 0.193 79 E C 1.125 177.619 176.600 -0.176 0.000 0.985 79 E CA 0.970 57.303 56.400 -0.112 0.000 0.814 79 E CB -0.222 29.435 29.700 -0.072 0.000 0.752 79 E HN 0.745 nan 8.360 nan 0.000 0.466 80 D N -0.140 120.071 120.400 -0.315 0.000 2.239 80 D HA -0.187 4.453 4.640 0.001 0.000 0.202 80 D C 1.195 177.378 176.300 -0.194 0.000 0.993 80 D CA 1.030 54.844 54.000 -0.310 0.000 0.874 80 D CB -0.302 40.238 40.800 -0.434 0.000 0.922 80 D HN 0.477 nan 8.370 nan 0.000 0.464 81 Y N -0.850 119.263 120.300 -0.311 0.000 2.458 81 Y HA 0.296 4.846 4.550 0.001 0.000 0.256 81 Y C 1.401 177.177 175.900 -0.207 0.000 1.159 81 Y CA -0.408 57.411 58.100 -0.468 0.000 1.261 81 Y CB 0.642 38.307 38.460 -1.325 0.000 1.119 81 Y HN -0.108 nan 8.280 nan 0.000 0.524 82 G N 3.025 111.849 108.800 0.040 0.000 2.370 82 G HA2 -0.230 3.730 3.960 0.001 0.000 0.295 82 G HA3 -0.230 3.730 3.960 0.001 0.000 0.295 82 G C -2.732 172.266 174.900 0.162 0.000 1.045 82 G CA -0.807 44.340 45.100 0.077 0.000 1.199 82 G HN 0.163 nan 8.290 nan 0.000 0.513 83 P HA 0.451 nan 4.420 nan 0.000 0.271 83 P C 0.269 177.591 177.300 0.038 0.000 1.216 83 P CA -0.005 63.190 63.100 0.158 0.000 0.771 83 P CB 1.332 33.114 31.700 0.136 0.000 0.864 84 I N 2.529 123.088 120.570 -0.018 0.000 2.509 84 I HA 0.431 4.601 4.170 0.001 0.000 0.293 84 I C -0.144 175.927 176.117 -0.077 0.000 1.020 84 I CA -1.061 60.214 61.300 -0.042 0.000 1.088 84 I CB 2.514 40.484 38.000 -0.051 0.000 1.267 84 I HN 0.089 nan 8.210 nan 0.000 0.430 85 V N 6.350 126.226 119.914 -0.063 0.000 2.789 85 V HA 0.568 4.688 4.120 0.001 0.000 0.311 85 V C -1.265 174.791 176.094 -0.064 0.000 1.073 85 V CA -0.093 62.163 62.300 -0.073 0.000 0.921 85 V CB 2.171 33.974 31.823 -0.033 0.000 1.009 85 V HN 0.870 nan 8.190 nan 0.000 0.426 86 Q N 3.075 122.833 119.800 -0.070 0.000 2.377 86 Q HA 0.686 5.026 4.340 0.001 0.000 0.279 86 Q C -0.915 175.048 176.000 -0.062 0.000 1.049 86 Q CA -0.464 55.297 55.803 -0.070 0.000 0.825 86 Q CB 2.372 31.067 28.738 -0.073 0.000 1.401 86 Q HN 1.015 nan 8.270 nan 0.000 0.404 87 G N 1.041 109.763 108.800 -0.130 0.000 2.544 87 G HA2 0.565 4.525 3.960 0.001 0.000 0.313 87 G HA3 0.565 4.525 3.960 0.001 0.000 0.313 87 G C -1.274 173.286 174.900 -0.567 0.000 1.316 87 G CA -0.298 44.633 45.100 -0.283 0.000 0.944 87 G HN 0.351 nan 8.290 nan 0.000 0.489 88 V N 4.920 124.526 119.914 -0.514 0.000 2.340 88 V HA 0.358 4.479 4.120 0.001 0.000 0.277 88 V C -0.686 175.307 176.094 -0.168 0.000 1.017 88 V CA -0.926 61.175 62.300 -0.332 0.000 0.820 88 V CB 0.418 32.180 31.823 -0.103 0.000 1.028 88 V HN 0.747 nan 8.190 nan 0.000 0.436 89 H N 2.902 122.018 119.070 0.077 0.000 2.615 89 H HA 0.642 5.199 4.556 0.001 0.000 0.346 89 H C -0.344 175.046 175.328 0.104 0.000 1.200 89 H CA -1.169 54.951 56.048 0.119 0.000 1.264 89 H CB 1.910 31.766 29.762 0.156 0.000 1.699 89 H HN 0.253 nan 8.280 nan 0.000 0.567 90 K N 2.064 122.623 120.400 0.265 0.000 2.827 90 K HA 0.202 4.522 4.320 0.001 0.000 0.186 90 K C 0.942 177.630 176.600 0.146 0.000 1.093 90 K CA -0.148 56.234 56.287 0.157 0.000 0.993 90 K CB 0.512 33.075 32.500 0.105 0.000 1.199 90 K HN 0.463 nan 8.250 nan 0.000 0.598 91 I N 0.512 121.193 120.570 0.186 0.000 2.454 91 I HA -0.255 3.915 4.170 0.001 0.000 0.254 91 I C 1.996 178.168 176.117 0.092 0.000 1.156 91 I CA 1.460 62.884 61.300 0.206 0.000 1.433 91 I CB -0.482 37.656 38.000 0.229 0.000 1.082 91 I HN 0.327 nan 8.210 nan 0.000 0.432 92 S N -0.042 115.692 115.700 0.057 0.000 2.461 92 S HA -0.065 4.405 4.470 0.001 0.000 0.228 92 S C 1.512 176.093 174.600 -0.033 0.000 1.005 92 S CA 0.400 58.611 58.200 0.018 0.000 0.942 92 S CB -0.249 62.968 63.200 0.027 0.000 0.776 92 S HN 0.508 nan 8.310 nan 0.000 0.514 93 E N 0.937 121.112 120.200 -0.042 0.000 2.479 93 E HA 0.261 4.612 4.350 0.001 0.000 0.193 93 E C 0.854 177.324 176.600 -0.217 0.000 1.049 93 E CA 0.100 56.449 56.400 -0.085 0.000 0.870 93 E CB -0.049 29.631 29.700 -0.035 0.000 0.944 93 E HN 0.693 nan 8.360 nan 0.000 0.492 94 G N 2.096 110.669 108.800 -0.378 0.000 2.256 94 G HA2 -0.274 3.687 3.960 0.001 0.000 0.272 94 G HA3 -0.274 3.687 3.960 0.001 0.000 0.272 94 G C -0.089 174.499 174.900 -0.520 0.000 1.076 94 G CA 0.067 44.531 45.100 -1.059 0.000 0.882 94 G HN 0.209 nan 8.290 nan 0.000 0.497 95 I N 0.196 120.758 120.570 -0.014 0.000 2.418 95 I HA 0.501 4.671 4.170 0.001 0.000 0.287 95 I C 0.323 176.635 176.117 0.325 0.000 1.008 95 I CA -0.887 60.523 61.300 0.182 0.000 1.104 95 I CB 1.584 39.656 38.000 0.121 0.000 1.264 95 I HN -0.013 nan 8.210 nan 0.000 0.438 96 L N 6.268 127.694 121.223 0.339 0.000 2.329 96 L HA 0.573 4.913 4.340 0.001 0.000 0.279 96 L C -0.358 176.728 176.870 0.360 0.000 1.014 96 L CA -0.609 54.386 54.840 0.259 0.000 0.814 96 L CB 1.724 43.805 42.059 0.036 0.000 1.257 96 L HN 0.566 nan 8.230 nan 0.000 0.424 97 N N 4.011 123.031 118.700 0.534 0.000 2.461 97 N HA 0.557 5.297 4.740 0.001 0.000 0.284 97 N C -1.734 173.989 175.510 0.356 0.000 1.049 97 N CA -0.343 52.924 53.050 0.362 0.000 0.889 97 N CB 1.795 40.430 38.487 0.247 0.000 1.365 97 N HN 0.502 nan 8.380 nan 0.000 0.499 98 L N 1.432 122.863 121.223 0.346 0.000 2.386 98 L HA 0.608 4.948 4.340 0.001 0.000 0.271 98 L C -0.282 176.715 176.870 0.213 0.000 0.993 98 L CA -0.721 54.315 54.840 0.326 0.000 0.819 98 L CB 2.105 44.441 42.059 0.461 0.000 1.294 98 L HN 0.327 nan 8.230 nan 0.000 0.414 99 S N 1.795 117.467 115.700 -0.047 0.000 2.548 99 S HA 0.681 5.151 4.470 0.001 0.000 0.276 99 S C -1.040 173.251 174.600 -0.514 0.000 1.129 99 S CA -0.782 57.195 58.200 -0.372 0.000 0.931 99 S CB 2.612 65.719 63.200 -0.155 0.000 1.068 99 S HN 0.603 nan 8.310 nan 0.000 0.480 100 R N 1.391 121.339 120.500 -0.920 0.000 2.564 100 R HA 0.683 5.023 4.340 0.001 0.000 0.284 100 R C -1.591 174.455 176.300 -0.422 0.000 1.031 100 R CA -0.167 55.625 56.100 -0.513 0.000 0.904 100 R CB 1.499 31.614 30.300 -0.308 0.000 1.199 100 R HN 0.663 nan 8.270 nan 0.000 0.443 101 S N 2.055 117.585 115.700 -0.282 0.000 2.564 101 S HA 0.416 4.887 4.470 0.001 0.000 0.274 101 S C -1.382 173.110 174.600 -0.181 0.000 1.124 101 S CA -0.536 57.505 58.200 -0.265 0.000 0.869 101 S CB 1.050 64.118 63.200 -0.221 0.000 1.105 101 S HN 0.457 nan 8.310 nan 0.000 0.472 102 Y N 1.220 121.441 120.300 -0.132 0.000 2.397 102 Y HA 0.135 4.685 4.550 0.001 0.000 0.335 102 Y C 2.076 177.928 175.900 -0.080 0.000 1.213 102 Y CA 0.080 58.124 58.100 -0.094 0.000 1.391 102 Y CB 0.881 39.257 38.460 -0.139 0.000 1.293 102 Y HN 0.855 nan 8.280 nan 0.000 0.557 103 T N -1.958 112.676 114.554 0.134 0.000 2.978 103 T HA 0.220 4.571 4.350 0.001 0.000 0.248 103 T C 0.830 175.546 174.700 0.027 0.000 1.018 103 T CA 0.222 62.345 62.100 0.038 0.000 1.026 103 T CB 0.143 69.017 68.868 0.010 0.000 1.032 103 T HN 0.579 nan 8.240 nan 0.000 0.485 104 A N 1.976 124.818 122.820 0.037 0.000 3.091 104 A HA 0.621 4.942 4.320 0.001 0.000 0.264 104 A C 1.414 178.984 177.584 -0.023 0.000 1.673 104 A CA -0.427 51.615 52.037 0.009 0.000 1.362 104 A CB -1.074 17.944 19.000 0.029 0.000 1.137 104 A HN 0.529 nan 8.150 nan 0.000 0.617 105 L N -0.343 120.867 121.223 -0.021 0.000 2.093 105 L HA -0.153 4.187 4.340 0.001 0.000 0.208 105 L C 2.487 179.249 176.870 -0.180 0.000 1.085 105 L CA 1.610 56.429 54.840 -0.036 0.000 0.755 105 L CB -0.333 41.716 42.059 -0.016 0.000 0.904 105 L HN 0.777 nan 8.230 nan 0.000 0.435 106 E N 0.387 120.495 120.200 -0.153 0.000 2.058 106 E HA -0.214 4.137 4.350 0.001 0.000 0.194 106 E C 2.210 178.684 176.600 -0.209 0.000 0.997 106 E CA 1.748 58.032 56.400 -0.193 0.000 0.801 106 E CB 0.108 29.739 29.700 -0.116 0.000 0.746 106 E HN 0.247 nan 8.360 nan 0.000 0.450 107 V N 0.741 120.580 119.914 -0.124 0.000 2.255 107 V HA -0.285 3.835 4.120 0.001 0.000 0.247 107 V C 2.220 178.208 176.094 -0.176 0.000 1.051 107 V CA 2.129 64.392 62.300 -0.060 0.000 1.018 107 V CB -0.892 30.978 31.823 0.079 0.000 0.641 107 V HN 0.421 nan 8.190 nan 0.000 0.445 108 Y N 1.616 121.521 120.300 -0.658 0.000 2.081 108 Y HA -0.259 4.291 4.550 0.001 0.000 0.280 108 Y C 2.759 178.203 175.900 -0.760 0.000 1.163 108 Y CA 1.849 59.278 58.100 -1.119 0.000 1.135 108 Y CB -0.699 37.180 38.460 -0.969 0.000 0.970 108 Y HN 0.147 nan 8.280 nan 0.000 0.498 109 R N -0.222 119.694 120.500 -0.973 0.000 2.105 109 R HA -0.175 4.165 4.340 0.001 0.000 0.239 109 R C 2.426 178.196 176.300 -0.882 0.000 1.135 109 R CA 1.304 56.419 56.100 -1.643 0.000 0.967 109 R CB -0.694 28.769 30.300 -1.396 0.000 0.861 109 R HN 0.417 nan 8.270 nan 0.000 0.442 110 A N 0.986 123.521 122.820 -0.474 0.000 2.067 110 A HA -0.146 4.175 4.320 0.001 0.000 0.219 110 A C 2.155 179.655 177.584 -0.139 0.000 1.158 110 A CA 1.641 53.530 52.037 -0.247 0.000 0.661 110 A CB -0.393 18.519 19.000 -0.146 0.000 0.801 110 A HN 0.445 nan 8.150 nan 0.000 0.452 111 S N -0.767 114.872 115.700 -0.101 0.000 2.453 111 S HA -0.084 4.386 4.470 0.001 0.000 0.231 111 S C 0.679 175.317 174.600 0.064 0.000 1.005 111 S CA 0.936 59.167 58.200 0.051 0.000 0.949 111 S CB -0.448 62.880 63.200 0.215 0.000 0.774 111 S HN 0.635 nan 8.310 nan 0.000 0.510 112 E N -0.016 120.194 120.200 0.016 0.000 2.883 112 E HA -0.171 4.179 4.350 0.001 0.000 0.271 112 E C -0.358 176.380 176.600 0.230 0.000 1.049 112 E CA 0.770 57.261 56.400 0.150 0.000 0.817 112 E CB -1.918 27.829 29.700 0.078 0.000 1.407 112 E HN 0.444 nan 8.360 nan 0.000 0.434 113 S N 0.903 116.771 115.700 0.280 0.000 2.130 113 S HA 0.275 4.745 4.470 0.001 0.000 0.165 113 S C -2.339 172.442 174.600 0.302 0.000 1.677 113 S CA -1.365 56.983 58.200 0.246 0.000 1.227 113 S CB 0.727 64.064 63.200 0.227 0.000 1.115 113 S HN 0.037 nan 8.310 nan 0.000 0.452 114 P HA 0.199 nan 4.420 nan 0.000 0.271 114 P C -0.846 176.543 177.300 0.148 0.000 1.218 114 P CA -0.218 62.821 63.100 -0.102 0.000 0.780 114 P CB 0.595 31.903 31.700 -0.654 0.000 0.901 115 E N 1.856 122.268 120.200 0.353 0.000 2.044 115 E HA 0.107 4.457 4.350 0.001 0.000 0.282 115 E C 0.363 177.079 176.600 0.193 0.000 1.031 115 E CA -0.093 56.477 56.400 0.285 0.000 0.824 115 E CB 0.685 30.617 29.700 0.386 0.000 1.076 115 E HN 0.474 nan 8.360 nan 0.000 0.395 116 E N 1.348 121.572 120.200 0.040 0.000 2.485 116 E HA 0.077 4.428 4.350 0.001 0.000 0.213 116 E C -0.257 176.241 176.600 -0.170 0.000 0.923 116 E CA 0.312 56.673 56.400 -0.064 0.000 1.054 116 E CB 1.105 30.753 29.700 -0.087 0.000 1.077 116 E HN 0.205 nan 8.360 nan 0.000 0.509 117 T N 0.635 115.111 114.554 -0.131 0.000 2.991 117 T HA 0.622 4.973 4.350 0.001 0.000 0.303 117 T C -0.343 174.285 174.700 -0.120 0.000 1.015 117 T CA -0.325 61.672 62.100 -0.171 0.000 1.007 117 T CB 1.893 70.679 68.868 -0.136 0.000 1.034 117 T HN 0.295 nan 8.240 nan 0.000 0.446 118 G N 1.673 110.383 108.800 -0.150 0.000 2.359 118 G HA2 0.427 4.387 3.960 0.001 0.000 0.293 118 G HA3 0.427 4.387 3.960 0.001 0.000 0.293 118 G C -0.592 174.244 174.900 -0.106 0.000 1.300 118 G CA -0.293 44.753 45.100 -0.089 0.000 0.888 118 G HN 0.914 nan 8.290 nan 0.000 0.541 119 T N -0.790 113.731 114.554 -0.056 0.000 2.909 119 T HA 0.652 5.002 4.350 0.001 0.000 0.289 119 T C 1.217 175.887 174.700 -0.051 0.000 1.005 119 T CA -0.448 61.619 62.100 -0.055 0.000 1.084 119 T CB 1.476 70.333 68.868 -0.019 0.000 0.975 119 T HN 0.582 nan 8.240 nan 0.000 0.509 120 L N 0.715 121.885 121.223 -0.089 0.000 2.577 120 L HA 0.578 4.918 4.340 0.001 0.000 0.225 120 L C 0.990 177.844 176.870 -0.025 0.000 1.053 120 L CA -0.093 54.693 54.840 -0.089 0.000 0.866 120 L CB 0.099 41.942 42.059 -0.361 0.000 1.132 120 L HN 0.956 nan 8.230 nan 0.000 0.486 121 A N -0.025 122.770 122.820 -0.042 0.000 2.583 121 A HA 0.590 4.911 4.320 0.001 0.000 0.298 121 A C -1.495 176.104 177.584 0.026 0.000 1.055 121 A CA -0.393 51.658 52.037 0.024 0.000 0.714 121 A CB 1.194 20.208 19.000 0.024 0.000 1.277 121 A HN -0.199 nan 8.150 nan 0.000 0.406 122 V N 1.798 121.741 119.914 0.049 0.000 2.487 122 V HA 0.700 4.820 4.120 0.001 0.000 0.298 122 V C -0.229 175.880 176.094 0.025 0.000 1.028 122 V CA -0.627 61.692 62.300 0.031 0.000 0.860 122 V CB 1.449 33.287 31.823 0.026 0.000 0.991 122 V HN 0.844 nan 8.190 nan 0.000 0.427 123 V N 2.600 122.482 119.914 -0.053 0.000 2.864 123 V HA 0.864 4.985 4.120 0.001 0.000 0.314 123 V C 0.600 176.460 176.094 -0.391 0.000 1.073 123 V CA -0.411 61.753 62.300 -0.226 0.000 0.956 123 V CB 2.324 33.950 31.823 -0.328 0.000 1.023 123 V HN 0.973 nan 8.190 nan 0.000 0.435 124 G N 1.044 109.476 108.800 -0.612 0.000 2.400 124 G HA2 0.692 4.652 3.960 0.001 0.000 0.333 124 G HA3 0.692 4.652 3.960 0.001 0.000 0.333 124 G C -1.461 172.964 174.900 -0.790 0.000 1.143 124 G CA -0.286 44.512 45.100 -0.504 0.000 0.914 124 G HN 0.425 nan 8.290 nan 0.000 0.480 125 F N 0.947 120.746 119.950 -0.252 0.000 2.553 125 F HA 0.361 4.888 4.527 0.001 0.000 0.335 125 F C 0.449 176.133 175.800 -0.193 0.000 1.148 125 F CA -0.919 56.919 58.000 -0.270 0.000 0.963 125 F CB 2.400 41.236 39.000 -0.274 0.000 1.217 125 F HN 0.331 nan 8.300 nan 0.000 0.441 126 K N 3.921 124.316 120.400 -0.009 0.000 2.258 126 K HA 0.488 4.808 4.320 0.001 0.000 0.284 126 K C -0.794 175.808 176.600 0.005 0.000 1.051 126 K CA -0.436 55.840 56.287 -0.018 0.000 0.923 126 K CB 1.078 33.554 32.500 -0.039 0.000 1.046 126 K HN 0.442 nan 8.250 nan 0.000 0.474 127 V N 7.006 126.912 119.914 -0.014 0.000 2.479 127 V HA -0.007 4.114 4.120 0.001 0.000 0.281 127 V C 1.166 177.255 176.094 -0.009 0.000 1.031 127 V CA 0.139 62.427 62.300 -0.020 0.000 1.038 127 V CB 0.603 32.403 31.823 -0.038 0.000 0.981 127 V HN 0.853 nan 8.190 nan 0.000 0.478 128 L N 3.561 124.784 121.223 -0.000 0.000 2.556 128 L HA 0.312 4.653 4.340 0.001 0.000 0.226 128 L C 0.662 177.530 176.870 -0.003 0.000 1.089 128 L CA 0.492 55.334 54.840 0.005 0.000 0.864 128 L CB 0.208 42.279 42.059 0.020 0.000 1.067 128 L HN 0.662 nan 8.230 nan 0.000 0.477 129 Q N -0.133 119.660 119.800 -0.012 0.000 2.295 129 Q HA 0.183 4.524 4.340 0.001 0.000 0.268 129 Q C -0.885 175.099 176.000 -0.026 0.000 1.010 129 Q CA -0.432 55.361 55.803 -0.016 0.000 0.856 129 Q CB 2.686 31.415 28.738 -0.015 0.000 1.349 129 Q HN -0.121 nan 8.270 nan 0.000 0.412 130 K N 2.790 123.174 120.400 -0.026 0.000 2.243 130 K HA 0.103 4.424 4.320 0.001 0.000 0.232 130 K C -0.754 175.827 176.600 -0.032 0.000 1.237 130 K CA 0.295 56.563 56.287 -0.032 0.000 1.161 130 K CB 0.071 32.554 32.500 -0.028 0.000 1.505 130 K HN 0.303 nan 8.250 nan 0.000 0.271 131 K N 1.118 121.496 120.400 -0.037 0.000 2.426 131 K HA 0.428 4.749 4.320 0.001 0.000 0.251 131 K C -1.148 175.426 176.600 -0.044 0.000 0.941 131 K CA -0.888 55.379 56.287 -0.035 0.000 0.808 131 K CB 1.605 34.087 32.500 -0.029 0.000 1.265 131 K HN 0.277 nan 8.250 nan 0.000 0.432 132 A N 2.191 124.987 122.820 -0.039 0.000 2.545 132 A HA 0.204 4.525 4.320 0.001 0.000 0.253 132 A C -0.221 177.333 177.584 -0.050 0.000 1.074 132 A CA 0.726 52.737 52.037 -0.043 0.000 0.760 132 A CB -0.104 18.877 19.000 -0.032 0.000 1.005 132 A HN 0.615 nan 8.150 nan 0.000 0.506 133 T N 1.411 115.925 114.554 -0.066 0.000 2.956 133 T HA 0.656 5.006 4.350 0.001 0.000 0.312 133 T C -0.510 174.136 174.700 -0.090 0.000 1.151 133 T CA 0.133 62.185 62.100 -0.079 0.000 1.024 133 T CB 1.264 70.074 68.868 -0.096 0.000 1.140 133 T HN 1.171 nan 8.240 nan 0.000 0.473 134 T N 0.566 115.074 114.554 -0.077 0.000 2.863 134 T HA 0.775 5.126 4.350 0.001 0.000 0.285 134 T C -0.694 173.952 174.700 -0.089 0.000 1.009 134 T CA -0.724 61.339 62.100 -0.063 0.000 0.989 134 T CB 1.451 70.302 68.868 -0.029 0.000 1.004 134 T HN 0.396 nan 8.240 nan 0.000 0.455 135 V N 3.042 122.899 119.914 -0.095 0.000 2.435 135 V HA 0.721 4.841 4.120 0.001 0.000 0.290 135 V C 0.222 176.247 176.094 -0.115 0.000 1.030 135 V CA -0.665 61.552 62.300 -0.138 0.000 0.881 135 V CB 1.307 32.978 31.823 -0.252 0.000 0.983 135 V HN 1.029 nan 8.190 nan 0.000 0.445 136 V N 1.499 121.347 119.914 -0.110 0.000 2.914 136 V HA 0.677 4.797 4.120 0.001 0.000 0.314 136 V C -0.772 175.229 176.094 -0.156 0.000 1.084 136 V CA -1.045 61.192 62.300 -0.104 0.000 0.963 136 V CB 1.896 33.720 31.823 0.002 0.000 1.025 136 V HN 0.535 nan 8.190 nan 0.000 0.432 137 F N 1.853 121.849 119.950 0.076 0.000 2.456 137 F HA 0.639 5.166 4.527 0.001 0.000 0.358 137 F C 0.636 176.483 175.800 0.078 0.000 1.095 137 F CA 0.432 58.486 58.000 0.090 0.000 1.216 137 F CB 0.792 39.845 39.000 0.088 0.000 1.125 137 F HN 0.840 nan 8.300 nan 0.000 0.549 138 E N 2.319 122.672 120.200 0.255 0.000 2.335 138 E HA 0.207 4.557 4.350 0.001 0.000 0.280 138 E C -1.660 175.029 176.600 0.148 0.000 0.918 138 E CA -1.068 55.430 56.400 0.163 0.000 0.765 138 E CB 1.284 31.051 29.700 0.111 0.000 1.218 138 E HN 0.494 nan 8.360 nan 0.000 0.425 139 D N 1.659 122.127 120.400 0.113 0.000 2.515 139 D HA 0.096 4.737 4.640 0.001 0.000 0.232 139 D C -0.499 175.854 176.300 0.088 0.000 1.157 139 D CA 0.610 54.665 54.000 0.092 0.000 0.871 139 D CB 0.994 41.833 40.800 0.065 0.000 1.200 139 D HN 0.172 nan 8.370 nan 0.000 0.466 140 S N -0.420 115.332 115.700 0.086 0.000 2.632 140 S HA 0.169 4.640 4.470 0.001 0.000 0.289 140 S C 0.819 175.457 174.600 0.063 0.000 1.115 140 S CA -0.739 57.508 58.200 0.078 0.000 0.889 140 S CB 1.670 64.926 63.200 0.093 0.000 1.116 140 S HN 0.526 nan 8.310 nan 0.000 0.486 141 E N 0.423 120.655 120.200 0.054 0.000 2.160 141 E HA -0.145 4.206 4.350 0.001 0.000 0.195 141 E C 1.701 178.330 176.600 0.049 0.000 0.991 141 E CA 1.763 58.191 56.400 0.045 0.000 0.810 141 E CB 0.013 29.736 29.700 0.039 0.000 0.742 141 E HN 0.721 nan 8.360 nan 0.000 0.466 142 T N -1.917 112.671 114.554 0.058 0.000 3.113 142 T HA 0.011 4.362 4.350 0.001 0.000 0.256 142 T C 0.939 175.679 174.700 0.068 0.000 1.131 142 T CA 0.190 62.326 62.100 0.060 0.000 1.074 142 T CB 0.019 68.925 68.868 0.063 0.000 0.944 142 T HN -0.005 nan 8.240 nan 0.000 0.516 143 M N 1.632 121.275 119.600 0.071 0.000 3.234 143 M HA 0.330 4.811 4.480 0.001 0.000 0.211 143 M C -2.123 174.211 176.300 0.057 0.000 1.149 143 M CA -2.146 53.198 55.300 0.073 0.000 1.050 143 M CB 1.445 34.099 32.600 0.090 0.000 1.281 143 M HN -0.025 nan 8.290 nan 0.000 0.574 144 P HA -0.165 nan 4.420 nan 0.000 0.217 144 P C 0.561 177.881 177.300 0.032 0.000 1.151 144 P CA 1.454 64.576 63.100 0.038 0.000 0.849 144 P CB 0.077 31.799 31.700 0.037 0.000 0.787 145 N N -1.211 117.510 118.700 0.036 0.000 2.336 145 N HA 0.059 4.800 4.740 0.001 0.000 0.189 145 N C 0.993 176.513 175.510 0.017 0.000 1.113 145 N CA 0.264 53.328 53.050 0.023 0.000 0.858 145 N CB -0.163 38.339 38.487 0.026 0.000 0.970 145 N HN 0.079 nan 8.380 nan 0.000 0.471 146 G N 0.985 109.805 108.800 0.034 0.000 2.272 146 G HA2 0.182 4.143 3.960 0.001 0.000 0.247 146 G HA3 0.182 4.143 3.960 0.001 0.000 0.247 146 G C 0.073 174.986 174.900 0.021 0.000 1.272 146 G CA -0.277 44.849 45.100 0.043 0.000 0.921 146 G HN 0.229 nan 8.290 nan 0.000 0.495 147 I N 2.586 123.162 120.570 0.010 0.000 2.281 147 I HA 0.077 4.247 4.170 0.001 0.000 0.293 147 I C 0.801 176.916 176.117 -0.004 0.000 1.085 147 I CA -0.109 61.164 61.300 -0.044 0.000 1.257 147 I CB 0.221 38.125 38.000 -0.159 0.000 1.430 147 I HN 0.618 nan 8.210 nan 0.000 0.489 148 T N 4.701 119.266 114.554 0.018 0.000 3.720 148 T HA -0.211 4.140 4.350 0.001 0.000 0.381 148 T C 1.111 175.891 174.700 0.133 0.000 0.763 148 T CA 0.855 62.997 62.100 0.070 0.000 1.957 148 T CB -1.307 67.600 68.868 0.065 0.000 1.767 148 T HN 1.217 nan 8.240 nan 0.000 0.743 149 G N -0.079 108.800 108.800 0.132 0.000 2.143 149 G HA2 -0.140 3.821 3.960 0.001 0.000 0.248 149 G HA3 -0.140 3.821 3.960 0.001 0.000 0.248 149 G C 0.199 175.206 174.900 0.180 0.000 0.991 149 G CA 0.525 45.737 45.100 0.188 0.000 0.689 149 G HN 1.948 nan 8.290 nan 0.000 0.522 150 T N -2.535 112.085 114.554 0.109 0.000 2.893 150 T HA 0.736 5.086 4.350 0.001 0.000 0.293 150 T C -0.660 174.095 174.700 0.093 0.000 1.027 150 T CA 0.113 62.266 62.100 0.088 0.000 0.988 150 T CB 2.870 71.746 68.868 0.012 0.000 1.043 150 T HN 0.505 nan 8.240 nan 0.000 0.461 151 T N 3.486 118.078 114.554 0.064 0.000 2.928 151 T HA 0.597 4.947 4.350 0.001 0.000 0.296 151 T C -0.807 173.799 174.700 -0.158 0.000 1.000 151 T CA -0.678 61.376 62.100 -0.077 0.000 0.989 151 T CB 0.785 69.573 68.868 -0.133 0.000 1.005 151 T HN 0.637 nan 8.240 nan 0.000 0.442 152 L N 3.184 124.257 121.223 -0.251 0.000 2.362 152 L HA 0.725 5.066 4.340 0.001 0.000 0.271 152 L C -1.112 175.529 176.870 -0.382 0.000 1.002 152 L CA -1.014 53.742 54.840 -0.140 0.000 0.818 152 L CB 1.724 43.726 42.059 -0.095 0.000 1.298 152 L HN 0.549 nan 8.230 nan 0.000 0.420 153 F N 0.605 120.577 119.950 0.037 0.000 2.579 153 F HA 0.438 4.966 4.527 0.001 0.000 0.324 153 F C 0.288 176.064 175.800 -0.040 0.000 1.058 153 F CA -0.761 57.236 58.000 -0.004 0.000 0.944 153 F CB 1.825 40.798 39.000 -0.046 0.000 1.245 153 F HN 0.556 nan 8.300 nan 0.000 0.477 154 N N -0.283 118.557 118.700 0.233 0.000 2.563 154 N HA 0.180 4.921 4.740 0.001 0.000 0.288 154 N C -0.101 175.507 175.510 0.163 0.000 1.246 154 N CA -0.923 52.192 53.050 0.110 0.000 0.946 154 N CB 0.207 38.749 38.487 0.092 0.000 1.213 154 N HN 0.701 nan 8.380 nan 0.000 0.578 155 W N -1.178 120.002 121.300 -0.200 0.000 3.204 155 W HA 0.262 4.922 4.660 0.001 0.000 0.249 155 W C -0.380 175.868 176.519 -0.451 0.000 1.322 155 W CA -0.652 56.501 57.345 -0.321 0.000 1.593 155 W CB -1.825 27.297 29.460 -0.563 0.000 1.122 155 W HN 0.548 nan 8.180 nan 0.000 0.710 156 Y N 0.802 121.304 120.300 0.336 0.000 2.457 156 Y HA 0.400 4.950 4.550 0.001 0.000 0.263 156 Y C 2.162 178.123 175.900 0.102 0.000 1.164 156 Y CA 0.215 58.405 58.100 0.149 0.000 1.274 156 Y CB -0.169 38.373 38.460 0.138 0.000 1.097 156 Y HN 0.116 nan 8.280 nan 0.000 0.523 157 G N 0.636 109.563 108.800 0.210 0.000 2.137 157 G HA2 -0.268 3.692 3.960 0.001 0.000 0.237 157 G HA3 -0.268 3.692 3.960 0.001 0.000 0.237 157 G C -0.540 174.494 174.900 0.224 0.000 1.002 157 G CA -0.289 44.883 45.100 0.119 0.000 0.702 157 G HN 0.281 nan 8.290 nan 0.000 0.515 158 N N 0.029 118.922 118.700 0.321 0.000 2.456 158 N HA 0.458 5.199 4.740 0.001 0.000 0.288 158 N C 0.365 176.099 175.510 0.372 0.000 1.059 158 N CA -0.638 52.600 53.050 0.313 0.000 0.946 158 N CB 1.161 39.795 38.487 0.247 0.000 1.150 158 N HN 0.454 nan 8.380 nan 0.000 0.479 159 R N 1.481 122.155 120.500 0.290 0.000 2.489 159 R HA 0.210 4.551 4.340 0.001 0.000 0.287 159 R C -0.138 176.180 176.300 0.029 0.000 1.053 159 R CA -0.217 55.898 56.100 0.024 0.000 1.036 159 R CB 0.242 30.534 30.300 -0.014 0.000 0.966 159 R HN 0.545 nan 8.270 nan 0.000 0.432 160 I N 5.301 125.865 120.570 -0.010 0.000 2.347 160 I HA -0.027 4.143 4.170 0.001 0.000 0.294 160 I C 1.061 177.235 176.117 0.095 0.000 1.090 160 I CA 0.361 61.708 61.300 0.078 0.000 1.314 160 I CB 1.259 39.322 38.000 0.104 0.000 1.423 160 I HN 0.674 nan 8.210 nan 0.000 0.503 161 Q N 3.859 123.688 119.800 0.048 0.000 2.424 161 Q HA 0.059 4.399 4.340 0.001 0.000 0.204 161 Q C 0.369 176.335 176.000 -0.056 0.000 0.933 161 Q CA 0.221 56.025 55.803 0.000 0.000 0.929 161 Q CB 0.425 29.161 28.738 -0.002 0.000 1.037 161 Q HN 0.875 nan 8.270 nan 0.000 0.511 162 S N -3.589 112.078 115.700 -0.055 0.000 2.669 162 S HA 0.545 5.016 4.470 0.001 0.000 0.266 162 S C 0.318 174.850 174.600 -0.113 0.000 1.149 162 S CA -0.247 57.853 58.200 -0.168 0.000 0.842 162 S CB 0.924 64.043 63.200 -0.135 0.000 1.160 162 S HN 0.301 nan 8.310 nan 0.000 0.487 163 G N -0.280 108.398 108.800 -0.203 0.000 2.175 163 G HA2 -0.082 3.879 3.960 0.001 0.000 0.244 163 G HA3 -0.082 3.879 3.960 0.001 0.000 0.244 163 G C -0.280 174.577 174.900 -0.072 0.000 0.982 163 G CA 0.783 45.814 45.100 -0.115 0.000 0.641 163 G HN 2.062 nan 8.290 nan 0.000 0.527 164 Y N -1.447 118.711 120.300 -0.236 0.000 2.581 164 Y HA 0.824 5.374 4.550 0.001 0.000 0.345 164 Y C -0.548 175.166 175.900 -0.309 0.000 1.036 164 Y CA -2.977 55.014 58.100 -0.182 0.000 1.042 164 Y CB 0.870 39.284 38.460 -0.076 0.000 1.289 164 Y HN -0.010 nan 8.280 nan 0.000 0.471 165 F N 1.078 121.123 119.950 0.158 0.000 2.422 165 F HA 0.599 5.127 4.527 0.001 0.000 0.333 165 F C -0.329 175.566 175.800 0.158 0.000 1.095 165 F CA -1.146 56.897 58.000 0.073 0.000 1.038 165 F CB 1.864 40.913 39.000 0.081 0.000 1.156 165 F HN 0.292 nan 8.300 nan 0.000 0.483 166 V N 4.963 125.007 119.914 0.216 0.000 2.333 166 V HA 0.287 4.408 4.120 0.001 0.000 0.274 166 V C 0.029 176.213 176.094 0.150 0.000 1.028 166 V CA -0.520 61.861 62.300 0.134 0.000 0.851 166 V CB 0.697 32.548 31.823 0.047 0.000 1.000 166 V HN 0.504 nan 8.190 nan 0.000 0.456 167 I N 5.405 126.045 120.570 0.116 0.000 2.307 167 I HA 0.278 4.448 4.170 0.001 0.000 0.289 167 I C 0.377 176.567 176.117 0.122 0.000 1.021 167 I CA -0.463 60.865 61.300 0.046 0.000 1.224 167 I CB 1.026 38.944 38.000 -0.137 0.000 1.376 167 I HN 0.522 nan 8.210 nan 0.000 0.470 168 Q N 8.009 127.883 119.800 0.124 0.000 2.364 168 Q HA 0.105 4.446 4.340 0.001 0.000 0.267 168 Q C -1.392 174.613 176.000 0.009 0.000 0.999 168 Q CA -1.208 54.667 55.803 0.120 0.000 0.886 168 Q CB 0.616 29.405 28.738 0.086 0.000 1.243 168 Q HN 0.447 nan 8.270 nan 0.000 0.415 169 P HA -0.027 nan 4.420 nan 0.000 0.225 169 P C 0.282 177.510 177.300 -0.120 0.000 1.156 169 P CA 1.097 64.076 63.100 -0.202 0.000 0.787 169 P CB 0.426 31.864 31.700 -0.437 0.000 0.802 170 G N 0.322 109.118 108.800 -0.007 0.000 2.699 170 G HA2 -0.165 3.796 3.960 0.001 0.000 0.686 170 G HA3 -0.165 3.796 3.960 0.001 0.000 0.686 170 G C -1.024 173.958 174.900 0.136 0.000 1.301 170 G CA -0.688 44.440 45.100 0.046 0.000 0.816 170 G HN 0.339 nan 8.290 nan 0.000 0.595 171 E N -0.987 119.257 120.200 0.074 0.000 2.390 171 E HA 0.508 4.859 4.350 0.001 0.000 0.261 171 E C 0.428 177.037 176.600 0.014 0.000 1.076 171 E CA -0.422 55.999 56.400 0.034 0.000 0.905 171 E CB 0.489 30.190 29.700 0.001 0.000 0.984 171 E HN 0.445 nan 8.360 nan 0.000 0.427 172 I N 3.189 123.713 120.570 -0.077 0.000 2.460 172 I HA 0.095 4.266 4.170 0.001 0.000 0.298 172 I C -0.575 175.476 176.117 -0.110 0.000 0.989 172 I CA -0.922 60.279 61.300 -0.165 0.000 1.173 172 I CB 1.378 39.182 38.000 -0.327 0.000 1.338 172 I HN 0.731 nan 8.210 nan 0.000 0.456 173 N N 2.833 121.474 118.700 -0.099 0.000 2.726 173 N HA -0.221 4.520 4.740 0.001 0.000 0.287 173 N C -0.595 174.886 175.510 -0.048 0.000 1.052 173 N CA 0.443 53.454 53.050 -0.065 0.000 0.805 173 N CB -1.356 37.092 38.487 -0.065 0.000 0.944 173 N HN 0.457 nan 8.380 nan 0.000 0.574 174 S N 0.273 115.951 115.700 -0.036 0.000 2.549 174 S HA 0.427 4.897 4.470 0.001 0.000 0.283 174 S C 0.859 175.446 174.600 -0.023 0.000 1.320 174 S CA -0.132 58.053 58.200 -0.026 0.000 1.058 174 S CB 0.394 63.584 63.200 -0.016 0.000 0.882 174 S HN 0.805 nan 8.310 nan 0.000 0.498 175 A N 6.032 128.840 122.820 -0.021 0.000 2.489 175 A HA 0.362 4.683 4.320 0.001 0.000 0.289 175 A C -1.052 176.523 177.584 -0.015 0.000 1.216 175 A CA -0.988 51.038 52.037 -0.018 0.000 0.883 175 A CB -0.811 18.179 19.000 -0.017 0.000 1.110 175 A HN 0.636 nan 8.150 nan 0.000 0.523 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 176 P CB 0.000 31.693 31.700 -0.011 0.000 0.726