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 1to5_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSNXMKAVCV MTGTAGVKGV VKFTQETDNG PVHVHAEFSG LKAGKHGFHV DATA SEQUENCE HEFGDTTNGc TSAGAHFNPT KQEHGAPEDS IRHVGDLGNV VAGADGNAVY DATA SEQUENCE NATDKLISLN GSHSIIGRSM VIHENEDDLG RGGHELSKVT GNAGGRLAcG DATA SEQUENCE VVGLAAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -3 G C 0.000 174.900 174.900 0.000 0.000 0.946 -3 G CA 0.000 45.100 45.100 0.001 0.000 0.502 -2 S N -0.089 115.612 115.700 0.001 0.000 2.543 -2 S HA 0.627 5.096 4.470 -0.001 0.000 0.271 -2 S C -0.476 174.126 174.600 0.002 0.000 1.148 -2 S CA -1.067 57.134 58.200 0.001 0.000 0.914 -2 S CB 1.815 65.015 63.200 0.001 0.000 1.096 -2 S HN 0.164 nan 8.310 nan 0.000 0.471 2 K N 0.840 121.270 120.400 0.050 0.000 2.527 2 K HA 0.858 5.178 4.320 -0.001 0.000 0.260 2 K C -1.376 175.284 176.600 0.100 0.000 0.937 2 K CA -0.416 55.922 56.287 0.086 0.000 0.826 2 K CB 3.261 35.800 32.500 0.066 0.000 1.359 2 K HN 0.107 nan 8.250 nan 0.000 0.434 3 A N 1.132 124.062 122.820 0.184 0.000 2.587 3 A HA 0.831 5.150 4.320 -0.001 0.000 0.293 3 A C -1.753 176.027 177.584 0.326 0.000 1.087 3 A CA -0.727 51.429 52.037 0.198 0.000 0.692 3 A CB 2.091 21.148 19.000 0.095 0.000 1.291 3 A HN 0.383 nan 8.150 nan 0.000 0.407 4 V N -0.351 119.715 119.914 0.253 0.000 3.049 4 V HA 0.721 4.840 4.120 -0.001 0.000 0.309 4 V C -1.437 174.783 176.094 0.210 0.000 1.148 4 V CA -0.302 62.126 62.300 0.213 0.000 0.990 4 V CB 1.815 33.699 31.823 0.103 0.000 1.039 4 V HN 1.733 nan 8.190 nan 0.000 0.430 5 C N 5.961 125.367 119.300 0.177 0.000 2.505 5 C HA 0.714 5.173 4.460 -0.001 0.000 0.342 5 C C -0.822 174.203 174.990 0.057 0.000 1.121 5 C CA -0.381 58.728 59.018 0.151 0.000 1.306 5 C CB 0.455 28.359 27.740 0.273 0.000 1.897 5 C HN 0.809 nan 8.230 nan 0.000 0.446 6 V N 7.984 127.919 119.914 0.035 0.000 2.406 6 V HA 0.409 4.528 4.120 -0.001 0.000 0.272 6 V C 0.260 176.363 176.094 0.015 0.000 1.043 6 V CA 0.180 62.479 62.300 -0.002 0.000 0.915 6 V CB 1.242 33.063 31.823 -0.003 0.000 0.988 6 V HN 0.887 nan 8.190 nan 0.000 0.466 7 M N 5.696 125.299 119.600 0.004 0.000 2.149 7 M HA 0.533 5.012 4.480 -0.001 0.000 0.342 7 M C 0.063 176.384 176.300 0.034 0.000 1.068 7 M CA -0.145 55.184 55.300 0.048 0.000 0.991 7 M CB 1.843 34.524 32.600 0.134 0.000 1.596 7 M HN 0.827 nan 8.290 nan 0.000 0.439 8 T N -0.041 114.527 114.554 0.024 0.000 2.831 8 T HA 1.020 5.369 4.350 -0.001 0.000 0.287 8 T C -0.141 174.562 174.700 0.004 0.000 1.070 8 T CA -0.458 61.649 62.100 0.012 0.000 1.010 8 T CB 2.331 71.201 68.868 0.004 0.000 1.264 8 T HN 0.844 nan 8.240 nan 0.000 0.532 9 G N -0.321 108.478 108.800 -0.003 0.000 2.435 9 G HA2 0.485 4.445 3.960 -0.001 0.000 0.296 9 G HA3 0.485 4.445 3.960 -0.001 0.000 0.296 9 G C -0.559 174.336 174.900 -0.008 0.000 1.240 9 G CA -0.027 45.067 45.100 -0.009 0.000 0.872 9 G HN 1.447 nan 8.290 nan 0.000 0.480 10 T N -2.834 111.714 114.554 -0.010 0.000 3.483 10 T HA 0.633 4.982 4.350 -0.001 0.000 0.258 10 T C 0.566 175.261 174.700 -0.009 0.000 1.013 10 T CA 0.921 63.017 62.100 -0.007 0.000 1.078 10 T CB 0.778 69.643 68.868 -0.004 0.000 1.111 10 T HN 1.602 nan 8.240 nan 0.000 0.538 11 A N 0.031 122.842 122.820 -0.015 0.000 2.551 11 A HA 0.778 5.097 4.320 -0.001 0.000 0.252 11 A C 1.709 179.282 177.584 -0.020 0.000 1.199 11 A CA 0.163 52.190 52.037 -0.017 0.000 0.972 11 A CB -0.252 18.732 19.000 -0.026 0.000 1.153 11 A HN 1.486 nan 8.150 nan 0.000 0.559 12 G N -1.044 107.746 108.800 -0.016 0.000 2.157 12 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.248 12 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.248 12 G C 0.102 174.991 174.900 -0.018 0.000 0.979 12 G CA 0.224 45.315 45.100 -0.014 0.000 0.650 12 G HN 0.957 nan 8.290 nan 0.000 0.529 13 V N 1.625 121.524 119.914 -0.025 0.000 2.435 13 V HA 0.747 4.866 4.120 -0.001 0.000 0.290 13 V C 0.401 176.505 176.094 0.017 0.000 1.030 13 V CA 0.278 62.564 62.300 -0.023 0.000 0.881 13 V CB 1.622 33.395 31.823 -0.082 0.000 0.983 13 V HN 0.713 nan 8.190 nan 0.000 0.445 14 K N 3.071 123.506 120.400 0.058 0.000 2.522 14 K HA 0.959 5.278 4.320 -0.001 0.000 0.275 14 K C -0.468 176.169 176.600 0.062 0.000 1.006 14 K CA -0.766 55.555 56.287 0.057 0.000 0.890 14 K CB 2.687 35.189 32.500 0.003 0.000 1.475 14 K HN 0.946 nan 8.250 nan 0.000 0.441 15 G N -0.135 108.614 108.800 -0.084 0.000 2.356 15 G HA2 0.450 4.409 3.960 -0.001 0.000 0.294 15 G HA3 0.450 4.409 3.960 -0.001 0.000 0.294 15 G C -1.949 172.716 174.900 -0.391 0.000 1.423 15 G CA -0.662 44.186 45.100 -0.421 0.000 0.806 15 G HN 0.441 nan 8.290 nan 0.000 0.527 16 V N -0.444 119.170 119.914 -0.500 0.000 2.709 16 V HA 0.757 4.876 4.120 -0.001 0.000 0.308 16 V C -0.326 175.545 176.094 -0.371 0.000 1.062 16 V CA -0.761 61.355 62.300 -0.306 0.000 0.901 16 V CB 1.736 33.449 31.823 -0.183 0.000 1.003 16 V HN 0.783 nan 8.190 nan 0.000 0.425 17 V N 3.611 123.387 119.914 -0.229 0.000 2.680 17 V HA 0.608 4.727 4.120 -0.001 0.000 0.309 17 V C -0.380 175.553 176.094 -0.269 0.000 1.052 17 V CA -0.921 61.210 62.300 -0.282 0.000 0.908 17 V CB 2.049 33.764 31.823 -0.181 0.000 1.001 17 V HN 0.868 nan 8.190 nan 0.000 0.431 18 K N 3.308 123.498 120.400 -0.350 0.000 2.378 18 K HA 0.752 5.071 4.320 -0.001 0.000 0.252 18 K C -1.745 174.652 176.600 -0.338 0.000 0.931 18 K CA -0.401 55.775 56.287 -0.185 0.000 0.794 18 K CB 2.314 34.817 32.500 0.004 0.000 1.181 18 K HN 0.480 nan 8.250 nan 0.000 0.425 19 F N 0.303 120.316 119.950 0.105 0.000 2.563 19 F HA 0.469 4.995 4.527 -0.001 0.000 0.316 19 F C 0.289 176.134 175.800 0.075 0.000 1.076 19 F CA -0.803 57.262 58.000 0.109 0.000 0.921 19 F CB 2.355 41.408 39.000 0.088 0.000 1.209 19 F HN 0.420 nan 8.300 nan 0.000 0.462 20 T N -0.305 114.398 114.554 0.248 0.000 2.952 20 T HA 0.539 4.888 4.350 -0.001 0.000 0.305 20 T C -1.335 173.393 174.700 0.048 0.000 1.064 20 T CA -0.802 61.360 62.100 0.103 0.000 1.008 20 T CB 1.938 70.819 68.868 0.022 0.000 1.078 20 T HN 0.743 nan 8.240 nan 0.000 0.459 21 Q N 1.823 121.633 119.800 0.017 0.000 2.303 21 Q HA 0.330 4.669 4.340 -0.001 0.000 0.267 21 Q C 0.536 176.518 176.000 -0.031 0.000 1.011 21 Q CA -0.504 55.298 55.803 -0.002 0.000 0.740 21 Q CB 2.067 30.827 28.738 0.037 0.000 1.250 21 Q HN 0.930 nan 8.270 nan 0.000 0.458 22 E N 1.597 121.758 120.200 -0.066 0.000 2.047 22 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 22 E C 0.174 176.762 176.600 -0.019 0.000 0.987 22 E CA 1.675 58.045 56.400 -0.051 0.000 0.799 22 E CB 0.412 30.073 29.700 -0.064 0.000 0.752 22 E HN 0.734 nan 8.360 nan 0.000 0.449 23 T N -2.877 111.672 114.554 -0.008 0.000 2.930 23 T HA 0.193 4.542 4.350 -0.001 0.000 0.290 23 T C 0.393 175.097 174.700 0.006 0.000 1.052 23 T CA -0.483 61.618 62.100 0.001 0.000 1.017 23 T CB 1.547 70.418 68.868 0.005 0.000 1.137 23 T HN -0.135 nan 8.240 nan 0.000 0.511 24 D N 0.664 121.067 120.400 0.004 0.000 2.133 24 D HA -0.195 4.444 4.640 -0.001 0.000 0.192 24 D C 1.571 177.875 176.300 0.007 0.000 1.001 24 D CA 2.373 56.375 54.000 0.004 0.000 0.844 24 D CB -0.037 40.762 40.800 -0.001 0.000 0.944 24 D HN 0.829 nan 8.370 nan 0.000 0.447 25 N N -1.436 117.268 118.700 0.007 0.000 2.177 25 N HA 0.141 4.880 4.740 -0.001 0.000 0.218 25 N C 0.840 176.366 175.510 0.027 0.000 1.182 25 N CA -0.274 52.782 53.050 0.009 0.000 0.882 25 N CB 0.791 39.274 38.487 -0.007 0.000 1.052 25 N HN 0.040 nan 8.380 nan 0.000 0.519 26 G N 2.113 110.930 108.800 0.030 0.000 2.653 26 G HA2 0.246 4.205 3.960 -0.001 0.000 0.265 26 G HA3 0.246 4.205 3.960 -0.001 0.000 0.265 26 G C -2.211 172.729 174.900 0.068 0.000 1.237 26 G CA -0.841 44.284 45.100 0.042 0.000 0.946 26 G HN 0.068 nan 8.290 nan 0.000 0.522 27 P HA 0.203 nan 4.420 nan 0.000 0.272 27 P C -0.681 176.722 177.300 0.172 0.000 1.230 27 P CA -0.186 62.997 63.100 0.138 0.000 0.788 27 P CB 1.233 33.029 31.700 0.159 0.000 0.949 28 V N 2.416 122.463 119.914 0.221 0.000 2.448 28 V HA 0.246 4.366 4.120 -0.001 0.000 0.295 28 V C 0.338 176.667 176.094 0.392 0.000 1.025 28 V CA -0.615 61.840 62.300 0.259 0.000 0.859 28 V CB 0.706 32.672 31.823 0.239 0.000 0.988 28 V HN 0.542 nan 8.190 nan 0.000 0.431 29 H N 2.925 122.091 119.070 0.161 0.000 2.620 29 H HA 0.541 5.096 4.556 -0.001 0.000 0.313 29 H C -0.747 174.686 175.328 0.175 0.000 1.075 29 H CA -0.652 55.481 56.048 0.142 0.000 1.397 29 H CB 1.805 31.624 29.762 0.095 0.000 1.446 29 H HN 0.399 nan 8.280 nan 0.000 0.493 30 V N 3.288 123.368 119.914 0.277 0.000 2.555 30 V HA 0.142 4.261 4.120 -0.001 0.000 0.302 30 V C -0.577 175.646 176.094 0.215 0.000 1.038 30 V CA -0.698 61.714 62.300 0.185 0.000 0.887 30 V CB 1.577 33.587 31.823 0.312 0.000 0.991 30 V HN 0.774 nan 8.190 nan 0.000 0.434 31 H N 2.921 121.983 119.070 -0.014 0.000 3.018 31 H HA 0.794 5.350 4.556 -0.001 0.000 0.334 31 H C -0.637 174.658 175.328 -0.055 0.000 0.983 31 H CA 0.246 56.307 56.048 0.021 0.000 1.363 31 H CB 1.490 31.243 29.762 -0.015 0.000 1.668 31 H HN 0.960 nan 8.280 nan 0.000 0.513 32 A N 4.138 126.664 122.820 -0.489 0.000 2.413 32 A HA 0.704 5.023 4.320 -0.001 0.000 0.307 32 A C -1.048 176.133 177.584 -0.671 0.000 1.087 32 A CA -0.790 50.903 52.037 -0.573 0.000 0.750 32 A CB 1.596 20.343 19.000 -0.423 0.000 1.296 32 A HN 0.775 nan 8.150 nan 0.000 0.423 33 E N 0.052 119.784 120.200 -0.780 0.000 2.275 33 E HA 0.618 4.967 4.350 -0.001 0.000 0.270 33 E C -1.861 174.274 176.600 -0.775 0.000 0.882 33 E CA -0.147 55.928 56.400 -0.540 0.000 0.758 33 E CB 2.061 31.567 29.700 -0.322 0.000 1.195 33 E HN 0.495 nan 8.360 nan 0.000 0.419 34 F N 0.608 120.459 119.950 -0.164 0.000 2.603 34 F HA 0.568 5.094 4.527 -0.002 0.000 0.317 34 F C 0.020 175.754 175.800 -0.111 0.000 1.066 34 F CA -0.664 57.242 58.000 -0.156 0.000 0.941 34 F CB 2.223 41.097 39.000 -0.209 0.000 1.291 34 F HN 0.367 nan 8.300 nan 0.000 0.472 35 S N -0.619 115.145 115.700 0.108 0.000 2.564 35 S HA 0.668 5.137 4.470 -0.001 0.000 0.274 35 S C -0.051 174.560 174.600 0.019 0.000 1.124 35 S CA -0.322 57.900 58.200 0.038 0.000 0.869 35 S CB 1.600 64.805 63.200 0.008 0.000 1.105 35 S HN 1.807 nan 8.310 nan 0.000 0.472 36 G N 0.594 109.393 108.800 -0.002 0.000 2.141 36 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.242 36 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.242 36 G C -0.245 174.624 174.900 -0.052 0.000 0.982 36 G CA 0.229 45.317 45.100 -0.020 0.000 0.662 36 G HN 0.836 nan 8.290 nan 0.000 0.527 37 L N 0.022 121.200 121.223 -0.075 0.000 2.379 37 L HA 0.491 4.830 4.340 -0.001 0.000 0.269 37 L C 0.967 177.830 176.870 -0.013 0.000 1.084 37 L CA -0.794 53.957 54.840 -0.149 0.000 0.802 37 L CB 0.935 42.819 42.059 -0.292 0.000 1.175 37 L HN -0.001 nan 8.230 nan 0.000 0.448 38 K N 1.512 121.953 120.400 0.069 0.000 2.249 38 K HA 0.418 4.737 4.320 -0.001 0.000 0.280 38 K C -0.102 176.609 176.600 0.185 0.000 1.033 38 K CA -0.571 55.790 56.287 0.122 0.000 0.946 38 K CB 1.215 33.789 32.500 0.124 0.000 1.005 38 K HN 0.678 nan 8.250 nan 0.000 0.469 39 A N 2.155 125.029 122.820 0.090 0.000 2.587 39 A HA 0.368 4.687 4.320 -0.001 0.000 0.235 39 A C 0.756 178.359 177.584 0.030 0.000 1.044 39 A CA 1.118 53.193 52.037 0.063 0.000 0.754 39 A CB -0.536 18.482 19.000 0.030 0.000 0.968 39 A HN 0.898 nan 8.150 nan 0.000 0.509 40 G N 1.623 110.427 108.800 0.006 0.000 2.343 40 G HA2 0.118 4.077 3.960 -0.001 0.000 0.562 40 G HA3 0.118 4.077 3.960 -0.001 0.000 0.562 40 G C -0.761 174.045 174.900 -0.155 0.000 1.269 40 G CA -0.434 44.613 45.100 -0.089 0.000 1.011 40 G HN 0.858 nan 8.290 nan 0.000 0.498 41 K N 0.400 120.666 120.400 -0.224 0.000 2.118 41 K HA 0.623 4.942 4.320 -0.001 0.000 0.267 41 K C -0.739 175.611 176.600 -0.415 0.000 0.991 41 K CA -0.668 55.510 56.287 -0.181 0.000 0.916 41 K CB 1.004 33.467 32.500 -0.061 0.000 1.041 41 K HN 0.557 nan 8.250 nan 0.000 0.455 42 H N 0.124 119.176 119.070 -0.030 0.000 2.782 42 H HA 0.151 4.706 4.556 -0.001 0.000 0.347 42 H C -0.024 175.298 175.328 -0.009 0.000 1.038 42 H CA -0.899 55.126 56.048 -0.039 0.000 1.255 42 H CB 1.861 31.533 29.762 -0.150 0.000 1.623 42 H HN 0.886 nan 8.280 nan 0.000 0.525 43 G N 1.961 110.873 108.800 0.186 0.000 2.391 43 G HA2 0.154 4.113 3.960 -0.001 0.000 0.234 43 G HA3 0.154 4.113 3.960 -0.001 0.000 0.234 43 G C -0.738 174.156 174.900 -0.009 0.000 1.284 43 G CA 0.017 45.201 45.100 0.140 0.000 0.873 43 G HN 0.538 nan 8.290 nan 0.000 0.549 44 F N 3.205 122.794 119.950 -0.602 0.000 2.659 44 F HA 0.483 5.009 4.527 -0.001 0.000 0.342 44 F C -0.492 174.944 175.800 -0.608 0.000 1.168 44 F CA -1.096 56.587 58.000 -0.528 0.000 1.003 44 F CB 1.150 39.911 39.000 -0.399 0.000 1.267 44 F HN 0.700 nan 8.300 nan 0.000 0.463 45 H N 2.637 121.639 119.070 -0.113 0.000 2.977 45 H HA 0.566 5.121 4.556 -0.001 0.000 0.350 45 H C -1.121 174.123 175.328 -0.140 0.000 1.238 45 H CA -1.298 54.600 56.048 -0.249 0.000 1.124 45 H CB 1.677 31.203 29.762 -0.394 0.000 1.866 45 H HN 0.312 nan 8.280 nan 0.000 0.550 46 V N -0.522 119.397 119.914 0.008 0.000 2.407 46 V HA 0.391 4.510 4.120 -0.001 0.000 0.278 46 V C -0.324 175.846 176.094 0.127 0.000 1.037 46 V CA -0.307 62.027 62.300 0.057 0.000 0.900 46 V CB 0.602 32.414 31.823 -0.019 0.000 0.983 46 V HN 0.757 nan 8.190 nan 0.000 0.459 47 H N 3.611 122.688 119.070 0.012 0.000 2.496 47 H HA 0.281 4.836 4.556 -0.002 0.000 0.342 47 H C 0.877 176.144 175.328 -0.101 0.000 1.170 47 H CA 0.259 56.318 56.048 0.018 0.000 1.274 47 H CB 2.129 31.920 29.762 0.049 0.000 1.538 47 H HN 0.915 nan 8.280 nan 0.000 0.542 48 E N 2.067 122.185 120.200 -0.137 0.000 2.118 48 E HA -0.116 4.233 4.350 -0.001 0.000 0.195 48 E C -0.316 176.101 176.600 -0.304 0.000 0.992 48 E CA 1.134 57.341 56.400 -0.322 0.000 0.804 48 E CB 0.095 29.442 29.700 -0.589 0.000 0.741 48 E HN 0.310 nan 8.360 nan 0.000 0.458 49 F N 0.222 120.202 119.950 0.050 0.000 2.450 49 F HA 0.469 4.997 4.527 0.001 0.000 0.332 49 F C 1.204 177.004 175.800 0.000 0.000 1.093 49 F CA -0.983 57.025 58.000 0.013 0.000 1.003 49 F CB 1.845 40.864 39.000 0.031 0.000 1.151 49 F HN -0.088 nan 8.300 nan 0.000 0.474 50 G N 0.940 109.846 108.800 0.177 0.000 3.562 50 G HA2 0.002 3.961 3.960 -0.001 0.000 0.279 50 G HA3 0.002 3.961 3.960 -0.001 0.000 0.279 50 G C -0.695 174.252 174.900 0.079 0.000 1.314 50 G CA -0.100 45.048 45.100 0.081 0.000 1.189 50 G HN 0.514 nan 8.290 nan 0.000 0.562 51 D N 0.781 121.254 120.400 0.122 0.000 2.329 51 D HA 0.287 4.926 4.640 -0.001 0.000 0.232 51 D C 0.897 177.235 176.300 0.065 0.000 1.088 51 D CA -0.327 53.717 54.000 0.073 0.000 0.835 51 D CB 1.455 42.288 40.800 0.055 0.000 1.078 51 D HN 0.080 nan 8.370 nan 0.000 0.495 52 T N -0.484 114.091 114.554 0.035 0.000 3.296 52 T HA 0.052 4.402 4.350 -0.001 0.000 0.285 52 T C 1.381 176.090 174.700 0.015 0.000 1.014 52 T CA 0.001 62.115 62.100 0.024 0.000 0.920 52 T CB -0.166 68.712 68.868 0.016 0.000 1.143 52 T HN 0.293 nan 8.240 nan 0.000 0.522 53 T N -0.553 114.009 114.554 0.013 0.000 2.915 53 T HA -0.036 4.313 4.350 -0.001 0.000 0.269 53 T C 1.014 175.718 174.700 0.007 0.000 1.071 53 T CA 1.079 63.182 62.100 0.006 0.000 1.132 53 T CB -0.444 68.423 68.868 -0.002 0.000 0.878 53 T HN 0.448 nan 8.240 nan 0.000 0.479 54 N N 1.084 119.793 118.700 0.013 0.000 2.886 54 N HA 0.441 5.180 4.740 -0.001 0.000 0.285 54 N C 0.703 176.223 175.510 0.016 0.000 1.706 54 N CA 0.525 53.584 53.050 0.014 0.000 0.904 54 N CB 0.255 38.753 38.487 0.018 0.000 1.224 54 N HN 0.531 nan 8.380 nan 0.000 0.488 55 G N 0.798 109.604 108.800 0.009 0.000 2.550 55 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.277 55 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.277 55 G C 0.662 175.563 174.900 0.001 0.000 1.190 55 G CA 0.247 45.350 45.100 0.004 0.000 0.971 55 G HN 0.530 nan 8.290 nan 0.000 0.559 56 c N 0.548 119.143 118.600 -0.009 0.000 3.038 56 c HA 0.412 4.981 4.570 -0.001 0.000 0.279 56 c C 2.795 176.880 174.090 -0.007 0.000 1.276 56 c CA 1.117 57.426 56.329 -0.032 0.000 1.697 56 c CB -0.854 41.605 42.510 -0.085 0.000 2.032 56 c HN 0.808 nan 8.230 nan 0.000 0.636 57 T N 1.772 116.342 114.554 0.026 0.000 2.788 57 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 57 T C 1.933 176.691 174.700 0.097 0.000 1.044 57 T CA 2.123 64.259 62.100 0.060 0.000 1.139 57 T CB -0.284 68.615 68.868 0.052 0.000 0.867 57 T HN 0.726 nan 8.240 nan 0.000 0.454 58 S N 1.412 117.165 115.700 0.088 0.000 2.595 58 S HA 0.224 4.693 4.470 -0.001 0.000 0.235 58 S C 2.072 176.809 174.600 0.229 0.000 0.974 58 S CA 0.462 58.737 58.200 0.125 0.000 0.942 58 S CB -0.375 62.864 63.200 0.066 0.000 0.766 58 S HN 0.487 nan 8.310 nan 0.000 0.536 59 A N 1.316 124.251 122.820 0.191 0.000 2.119 59 A HA 0.519 4.839 4.320 -0.001 0.000 0.216 59 A C 1.592 179.343 177.584 0.279 0.000 1.152 59 A CA 0.648 52.821 52.037 0.227 0.000 0.708 59 A CB -1.179 17.853 19.000 0.053 0.000 0.805 59 A HN 1.429 nan 8.150 nan 0.000 0.460 60 G N -1.514 107.462 108.800 0.293 0.000 2.593 60 G HA2 0.249 4.208 3.960 -0.001 0.000 0.237 60 G HA3 0.249 4.208 3.960 -0.001 0.000 0.237 60 G C 0.393 175.389 174.900 0.160 0.000 1.312 60 G CA -0.173 45.021 45.100 0.157 0.000 0.896 60 G HN 1.605 nan 8.290 nan 0.000 0.574 61 A N -1.180 121.590 122.820 -0.084 0.000 2.336 61 A HA 0.749 5.068 4.320 -0.001 0.000 0.291 61 A C 0.490 177.876 177.584 -0.331 0.000 1.266 61 A CA 0.245 52.164 52.037 -0.196 0.000 0.891 61 A CB 0.076 18.929 19.000 -0.246 0.000 1.366 61 A HN 1.005 nan 8.150 nan 0.000 0.507 62 H N -0.940 117.798 119.070 -0.553 0.000 2.848 62 H HA 0.113 4.668 4.556 -0.001 0.000 0.341 62 H C -0.638 174.495 175.328 -0.325 0.000 1.060 62 H CA -0.278 55.466 56.048 -0.507 0.000 1.444 62 H CB 0.376 29.891 29.762 -0.412 0.000 1.446 62 H HN 0.475 nan 8.280 nan 0.000 0.583 63 F N 3.578 123.399 119.950 -0.215 0.000 2.557 63 F HA -0.045 4.480 4.527 -0.002 0.000 0.384 63 F C 0.266 175.939 175.800 -0.212 0.000 1.057 63 F CA -0.378 57.501 58.000 -0.201 0.000 1.169 63 F CB -0.149 38.766 39.000 -0.141 0.000 1.070 63 F HN 0.486 nan 8.300 nan 0.000 0.554 64 N N 8.034 126.447 118.700 -0.479 0.000 2.703 64 N HA 0.311 5.050 4.740 -0.001 0.000 0.283 64 N C -2.094 173.132 175.510 -0.474 0.000 1.851 64 N CA -1.645 51.115 53.050 -0.483 0.000 0.826 64 N CB 0.576 38.788 38.487 -0.458 0.000 1.239 64 N HN 0.254 nan 8.380 nan 0.000 0.495 65 P HA -0.060 nan 4.420 nan 0.000 0.223 65 P C 0.738 177.881 177.300 -0.262 0.000 1.151 65 P CA 1.094 63.913 63.100 -0.470 0.000 0.787 65 P CB 0.069 31.409 31.700 -0.601 0.000 0.788 66 T N -3.982 110.405 114.554 -0.277 0.000 3.144 66 T HA 0.129 4.478 4.350 -0.001 0.000 0.249 66 T C 0.701 175.351 174.700 -0.083 0.000 1.089 66 T CA -0.357 61.664 62.100 -0.132 0.000 0.989 66 T CB -0.680 68.116 68.868 -0.119 0.000 0.992 66 T HN -0.115 nan 8.240 nan 0.000 0.540 67 K N 1.207 121.547 120.400 -0.100 0.000 3.156 67 K HA -0.131 4.189 4.320 -0.001 0.000 0.266 67 K C -0.218 176.379 176.600 -0.006 0.000 0.966 67 K CA 0.627 56.882 56.287 -0.053 0.000 0.719 67 K CB -1.527 30.948 32.500 -0.042 0.000 1.333 67 K HN 0.553 nan 8.250 nan 0.000 0.468 68 Q N 0.285 120.107 119.800 0.037 0.000 2.286 68 Q HA 0.388 4.727 4.340 -0.001 0.000 0.250 68 Q C 0.562 176.627 176.000 0.108 0.000 1.021 68 Q CA -0.538 55.290 55.803 0.043 0.000 0.930 68 Q CB 1.014 29.751 28.738 -0.001 0.000 1.266 68 Q HN 0.238 nan 8.270 nan 0.000 0.491 69 E N 0.151 120.343 120.200 -0.013 0.000 2.312 69 E HA 0.130 4.479 4.350 -0.001 0.000 0.259 69 E C -0.649 175.687 176.600 -0.440 0.000 1.122 69 E CA -0.510 55.849 56.400 -0.068 0.000 0.922 69 E CB 0.534 30.204 29.700 -0.050 0.000 1.109 69 E HN 0.367 nan 8.360 nan 0.000 0.442 70 H N -0.628 118.062 119.070 -0.633 0.000 2.848 70 H HA 0.316 4.872 4.556 -0.001 0.000 0.341 70 H C -0.121 175.005 175.328 -0.335 0.000 1.060 70 H CA 0.979 56.575 56.048 -0.753 0.000 1.444 70 H CB 0.493 30.050 29.762 -0.341 0.000 1.446 70 H HN 0.506 nan 8.280 nan 0.000 0.583 71 G N 1.799 110.055 108.800 -0.906 0.000 2.782 71 G HA2 0.609 4.568 3.960 -0.001 0.000 0.304 71 G HA3 0.609 4.568 3.960 -0.001 0.000 0.304 71 G C -1.357 173.266 174.900 -0.461 0.000 1.315 71 G CA -0.403 44.392 45.100 -0.507 0.000 0.791 71 G HN 0.873 nan 8.290 nan 0.000 0.519 72 A N -0.392 122.309 122.820 -0.199 0.000 2.279 72 A HA 0.757 5.076 4.320 -0.001 0.000 0.303 72 A C -1.409 176.141 177.584 -0.056 0.000 1.108 72 A CA -1.210 50.776 52.037 -0.084 0.000 0.830 72 A CB 1.006 19.992 19.000 -0.024 0.000 1.106 72 A HN 0.299 nan 8.150 nan 0.000 0.493 73 P HA -0.153 nan 4.420 nan 0.000 0.216 73 P C 0.813 178.123 177.300 0.016 0.000 1.150 73 P CA 1.570 64.689 63.100 0.032 0.000 0.837 73 P CB 0.189 31.942 31.700 0.088 0.000 0.786 74 E N -0.963 119.244 120.200 0.011 0.000 2.347 74 E HA -0.058 4.292 4.350 -0.001 0.000 0.196 74 E C 0.252 176.846 176.600 -0.009 0.000 1.008 74 E CA 0.285 56.688 56.400 0.005 0.000 0.852 74 E CB -0.275 29.429 29.700 0.007 0.000 0.783 74 E HN 0.380 nan 8.360 nan 0.000 0.505 75 D N -0.228 120.155 120.400 -0.027 0.000 2.357 75 D HA 0.047 4.686 4.640 -0.001 0.000 0.242 75 D C 0.735 177.014 176.300 -0.035 0.000 1.153 75 D CA 0.106 54.083 54.000 -0.038 0.000 0.918 75 D CB 1.562 42.322 40.800 -0.067 0.000 1.181 75 D HN -0.154 nan 8.370 nan 0.000 0.435 76 S N 0.030 115.711 115.700 -0.031 0.000 2.406 76 S HA 0.077 4.546 4.470 -0.001 0.000 0.224 76 S C 1.168 175.745 174.600 -0.038 0.000 1.030 76 S CA 0.179 58.364 58.200 -0.024 0.000 0.958 76 S CB 0.178 63.367 63.200 -0.017 0.000 0.811 76 S HN 0.385 nan 8.310 nan 0.000 0.489 77 I N 3.827 124.365 120.570 -0.053 0.000 2.287 77 I HA 0.337 4.506 4.170 -0.001 0.000 0.290 77 I C 0.039 176.085 176.117 -0.118 0.000 1.069 77 I CA -0.273 60.985 61.300 -0.070 0.000 1.237 77 I CB 0.157 38.118 38.000 -0.064 0.000 1.418 77 I HN 0.246 nan 8.210 nan 0.000 0.481 78 R N 2.955 123.381 120.500 -0.124 0.000 2.712 78 R HA 0.484 4.823 4.340 -0.001 0.000 0.272 78 R C -1.306 174.928 176.300 -0.109 0.000 1.032 78 R CA -1.066 54.916 56.100 -0.197 0.000 0.874 78 R CB 1.163 31.368 30.300 -0.160 0.000 1.256 78 R HN 0.348 nan 8.270 nan 0.000 0.468 79 H N 0.023 119.029 119.070 -0.106 0.000 2.610 79 H HA 0.112 4.668 4.556 -0.001 0.000 0.336 79 H C 1.086 176.341 175.328 -0.122 0.000 1.087 79 H CA -0.663 55.325 56.048 -0.099 0.000 1.405 79 H CB 1.869 31.632 29.762 0.001 0.000 1.460 79 H HN 0.297 nan 8.280 nan 0.000 0.538 80 V N 3.158 123.025 119.914 -0.079 0.000 2.380 80 V HA -0.254 3.865 4.120 -0.001 0.000 0.251 80 V C 2.286 178.391 176.094 0.018 0.000 1.063 80 V CA 2.379 64.607 62.300 -0.119 0.000 1.055 80 V CB -0.642 30.962 31.823 -0.364 0.000 0.657 80 V HN 1.079 nan 8.190 nan 0.000 0.455 81 G N -0.753 108.084 108.800 0.062 0.000 2.848 81 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.208 81 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.208 81 G C 0.182 175.101 174.900 0.032 0.000 1.152 81 G CA -0.077 45.070 45.100 0.078 0.000 0.789 81 G HN 0.463 nan 8.290 nan 0.000 0.531 82 D N 0.621 121.054 120.400 0.057 0.000 2.338 82 D HA 0.210 4.849 4.640 -0.001 0.000 0.255 82 D C 0.957 177.314 176.300 0.095 0.000 1.237 82 D CA 0.062 54.120 54.000 0.097 0.000 0.883 82 D CB 1.478 42.258 40.800 -0.034 0.000 1.087 82 D HN 0.093 nan 8.370 nan 0.000 0.485 83 L N 1.624 122.909 121.223 0.102 0.000 2.857 83 L HA 0.252 4.591 4.340 -0.001 0.000 0.249 83 L C 1.472 178.486 176.870 0.240 0.000 1.172 83 L CA -0.269 54.634 54.840 0.105 0.000 0.980 83 L CB -0.032 41.944 42.059 -0.139 0.000 1.299 83 L HN 0.590 nan 8.230 nan 0.000 0.535 84 G N 1.273 110.209 108.800 0.227 0.000 2.509 84 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.259 84 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.259 84 G C -0.225 174.818 174.900 0.238 0.000 1.169 84 G CA -0.375 44.873 45.100 0.247 0.000 0.953 84 G HN 0.296 nan 8.290 nan 0.000 0.563 85 N N -0.386 118.473 118.700 0.265 0.000 2.269 85 N HA 0.560 5.299 4.740 -0.001 0.000 0.304 85 N C -0.680 174.986 175.510 0.262 0.000 1.072 85 N CA -0.363 52.811 53.050 0.207 0.000 0.802 85 N CB 2.309 40.877 38.487 0.135 0.000 1.348 85 N HN 0.486 nan 8.380 nan 0.000 0.484 86 V N 1.843 121.829 119.914 0.119 0.000 2.439 86 V HA 0.317 4.437 4.120 -0.001 0.000 0.282 86 V C 0.041 176.188 176.094 0.087 0.000 1.039 86 V CA -0.664 61.684 62.300 0.080 0.000 0.913 86 V CB 1.747 33.376 31.823 -0.323 0.000 0.983 86 V HN 0.314 nan 8.190 nan 0.000 0.460 87 V N 4.683 124.661 119.914 0.108 0.000 2.370 87 V HA 0.699 4.818 4.120 -0.001 0.000 0.279 87 V C 0.439 176.581 176.094 0.080 0.000 1.029 87 V CA -0.497 61.853 62.300 0.082 0.000 0.870 87 V CB 1.318 33.178 31.823 0.061 0.000 0.984 87 V HN 0.959 nan 8.190 nan 0.000 0.451 88 A N 4.006 126.887 122.820 0.101 0.000 2.305 88 A HA 0.861 5.180 4.320 -0.001 0.000 0.322 88 A C 0.563 178.183 177.584 0.060 0.000 1.187 88 A CA 0.043 52.130 52.037 0.082 0.000 0.825 88 A CB 1.113 20.176 19.000 0.105 0.000 1.164 88 A HN 0.964 nan 8.150 nan 0.000 0.498 89 G N -0.367 108.459 108.800 0.044 0.000 2.543 89 G HA2 0.487 4.446 3.960 -0.001 0.000 0.290 89 G HA3 0.487 4.446 3.960 -0.001 0.000 0.290 89 G C 1.106 176.024 174.900 0.030 0.000 1.310 89 G CA 0.126 45.245 45.100 0.032 0.000 1.025 89 G HN 1.362 nan 8.290 nan 0.000 0.502 90 A N -0.329 122.505 122.820 0.022 0.000 2.024 90 A HA -0.086 4.233 4.320 -0.001 0.000 0.220 90 A C 1.847 179.441 177.584 0.018 0.000 1.164 90 A CA 2.302 54.350 52.037 0.019 0.000 0.643 90 A CB -0.509 18.500 19.000 0.014 0.000 0.806 90 A HN 0.645 nan 8.150 nan 0.000 0.451 91 D N -2.356 118.054 120.400 0.017 0.000 2.363 91 D HA 0.275 4.914 4.640 -0.001 0.000 0.226 91 D C 1.210 177.519 176.300 0.014 0.000 1.020 91 D CA 0.932 54.941 54.000 0.014 0.000 0.892 91 D CB -0.571 40.237 40.800 0.012 0.000 0.900 91 D HN 0.762 nan 8.370 nan 0.000 0.531 92 G N -0.366 108.446 108.800 0.019 0.000 2.157 92 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.248 92 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.248 92 G C -0.171 174.738 174.900 0.016 0.000 0.979 92 G CA 0.002 45.111 45.100 0.015 0.000 0.650 92 G HN 0.518 nan 8.290 nan 0.000 0.529 93 N N 0.302 119.016 118.700 0.025 0.000 2.492 93 N HA 0.736 5.475 4.740 -0.001 0.000 0.289 93 N C -0.093 175.448 175.510 0.050 0.000 1.133 93 N CA 0.084 53.155 53.050 0.035 0.000 0.961 93 N CB 1.542 40.043 38.487 0.023 0.000 1.186 93 N HN 0.721 nan 8.380 nan 0.000 0.493 94 A N 0.948 123.816 122.820 0.079 0.000 2.520 94 A HA 0.587 4.906 4.320 -0.001 0.000 0.298 94 A C -1.418 176.224 177.584 0.096 0.000 1.051 94 A CA -0.507 51.589 52.037 0.099 0.000 0.690 94 A CB 1.215 20.283 19.000 0.113 0.000 1.281 94 A HN 0.376 nan 8.150 nan 0.000 0.402 95 V N 2.160 122.118 119.914 0.074 0.000 2.487 95 V HA 0.531 4.650 4.120 -0.001 0.000 0.298 95 V C -1.219 174.929 176.094 0.091 0.000 1.028 95 V CA -0.457 61.865 62.300 0.036 0.000 0.860 95 V CB 1.491 33.343 31.823 0.048 0.000 0.991 95 V HN 0.867 nan 8.190 nan 0.000 0.427 96 Y N 5.045 125.287 120.300 -0.097 0.000 2.391 96 Y HA 0.635 5.185 4.550 -0.001 0.000 0.341 96 Y C -0.425 175.474 175.900 -0.001 0.000 0.965 96 Y CA -0.685 57.395 58.100 -0.035 0.000 1.067 96 Y CB 1.745 40.179 38.460 -0.043 0.000 1.199 96 Y HN 0.644 nan 8.280 nan 0.000 0.450 97 N N 4.045 122.524 118.700 -0.368 0.000 2.225 97 N HA 0.834 5.573 4.740 -0.001 0.000 0.298 97 N C -1.720 173.557 175.510 -0.389 0.000 1.076 97 N CA -0.472 52.467 53.050 -0.185 0.000 0.792 97 N CB 2.154 40.615 38.487 -0.043 0.000 1.498 97 N HN 0.827 nan 8.380 nan 0.000 0.474 98 A N 0.475 123.210 122.820 -0.142 0.000 2.583 98 A HA 0.664 4.983 4.320 -0.001 0.000 0.292 98 A C -1.364 176.227 177.584 0.012 0.000 1.045 98 A CA -0.564 51.418 52.037 -0.091 0.000 0.672 98 A CB 1.223 20.191 19.000 -0.054 0.000 1.283 98 A HN 0.359 nan 8.150 nan 0.000 0.419 99 T N 1.377 115.926 114.554 -0.008 0.000 2.809 99 T HA 0.590 4.940 4.350 -0.001 0.000 0.284 99 T C -1.363 173.391 174.700 0.091 0.000 0.992 99 T CA -0.005 62.107 62.100 0.019 0.000 0.957 99 T CB 1.176 69.981 68.868 -0.104 0.000 0.942 99 T HN 0.674 nan 8.240 nan 0.000 0.439 100 D N 1.334 121.827 120.400 0.154 0.000 2.350 100 D HA 0.423 5.062 4.640 -0.001 0.000 0.245 100 D C 0.650 177.031 176.300 0.134 0.000 1.036 100 D CA -0.717 53.368 54.000 0.141 0.000 0.848 100 D CB 1.346 42.247 40.800 0.168 0.000 1.307 100 D HN 0.257 nan 8.370 nan 0.000 0.469 101 K N 2.109 122.572 120.400 0.105 0.000 2.353 101 K HA 0.232 4.551 4.320 -0.001 0.000 0.195 101 K C 1.147 177.811 176.600 0.107 0.000 1.031 101 K CA 0.148 56.494 56.287 0.098 0.000 1.079 101 K CB 0.677 33.222 32.500 0.075 0.000 0.857 101 K HN 0.400 nan 8.250 nan 0.000 0.535 102 L N 1.161 122.449 121.223 0.108 0.000 2.286 102 L HA 0.207 4.546 4.340 -0.001 0.000 0.203 102 L C 1.273 178.235 176.870 0.154 0.000 1.068 102 L CA 0.003 54.917 54.840 0.123 0.000 0.811 102 L CB -0.113 41.981 42.059 0.058 0.000 0.989 102 L HN 0.129 nan 8.230 nan 0.000 0.467 103 I N -2.481 118.167 120.570 0.131 0.000 3.060 103 I HA 0.308 4.478 4.170 -0.001 0.000 0.285 103 I C 0.270 176.468 176.117 0.136 0.000 1.190 103 I CA 0.063 61.446 61.300 0.137 0.000 1.363 103 I CB 1.058 39.121 38.000 0.105 0.000 1.396 103 I HN -0.055 nan 8.210 nan 0.000 0.607 104 S N 2.177 117.940 115.700 0.105 0.000 2.611 104 S HA 0.510 4.980 4.470 -0.001 0.000 0.268 104 S C -0.295 174.307 174.600 0.004 0.000 1.156 104 S CA -0.871 57.374 58.200 0.074 0.000 0.817 104 S CB 1.447 64.709 63.200 0.104 0.000 1.122 104 S HN 0.698 nan 8.310 nan 0.000 0.466 105 L N 2.141 123.361 121.223 -0.006 0.000 2.769 105 L HA 0.491 4.831 4.340 -0.001 0.000 0.240 105 L C 0.011 176.872 176.870 -0.016 0.000 1.163 105 L CA -0.097 54.718 54.840 -0.042 0.000 0.962 105 L CB -0.297 41.744 42.059 -0.030 0.000 1.258 105 L HN 0.446 nan 8.230 nan 0.000 0.513 106 N N -0.364 118.341 118.700 0.008 0.000 2.610 106 N HA 0.521 5.260 4.740 -0.001 0.000 0.264 106 N C -0.041 175.485 175.510 0.026 0.000 1.348 106 N CA 0.351 53.407 53.050 0.011 0.000 0.819 106 N CB 2.354 40.845 38.487 0.006 0.000 1.521 106 N HN 0.074 nan 8.380 nan 0.000 0.497 107 G N 0.549 109.361 108.800 0.019 0.000 2.698 107 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.233 107 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.233 107 G C 0.870 175.810 174.900 0.067 0.000 1.352 107 G CA 0.447 45.557 45.100 0.017 0.000 0.879 107 G HN 0.886 nan 8.290 nan 0.000 0.567 108 S N -1.549 114.188 115.700 0.062 0.000 2.447 108 S HA -0.075 4.394 4.470 -0.001 0.000 0.233 108 S C 1.432 176.275 174.600 0.405 0.000 1.006 108 S CA 1.935 60.241 58.200 0.177 0.000 0.957 108 S CB -0.334 62.944 63.200 0.131 0.000 0.773 108 S HN 0.801 nan 8.310 nan 0.000 0.507 109 H N 0.951 120.113 119.070 0.154 0.000 2.519 109 H HA 0.372 4.927 4.556 -0.002 0.000 0.289 109 H C 0.384 175.875 175.328 0.271 0.000 1.040 109 H CA -0.211 55.986 56.048 0.249 0.000 1.165 109 H CB 0.227 30.056 29.762 0.112 0.000 1.462 109 H HN 0.352 nan 8.280 nan 0.000 0.555 110 S N 1.622 117.475 115.700 0.255 0.000 2.549 110 S HA 0.043 4.512 4.470 -0.001 0.000 0.283 110 S C 1.378 175.908 174.600 -0.116 0.000 1.320 110 S CA -0.633 57.601 58.200 0.057 0.000 1.058 110 S CB 0.258 63.465 63.200 0.011 0.000 0.882 110 S HN 0.540 nan 8.310 nan 0.000 0.498 111 I N 3.037 123.490 120.570 -0.195 0.000 3.956 111 I HA 0.373 4.543 4.170 -0.001 0.000 0.333 111 I C -0.170 175.767 176.117 -0.300 0.000 1.302 111 I CA -0.534 60.556 61.300 -0.349 0.000 1.122 111 I CB 0.010 37.805 38.000 -0.341 0.000 1.013 111 I HN 0.376 nan 8.210 nan 0.000 0.405 112 I N 3.762 124.202 120.570 -0.217 0.000 2.683 112 I HA 0.091 4.260 4.170 -0.001 0.000 0.286 112 I C 1.570 177.607 176.117 -0.132 0.000 1.175 112 I CA 1.381 62.589 61.300 -0.154 0.000 1.429 112 I CB -0.280 37.662 38.000 -0.096 0.000 1.371 112 I HN 0.615 nan 8.210 nan 0.000 0.569 113 G N 6.098 114.840 108.800 -0.097 0.000 2.179 113 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.260 113 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.260 113 G C 0.623 175.480 174.900 -0.072 0.000 0.977 113 G CA -0.052 45.008 45.100 -0.065 0.000 0.641 113 G HN 0.593 nan 8.290 nan 0.000 0.533 114 R N -0.330 120.094 120.500 -0.128 0.000 2.867 114 R HA 0.771 5.110 4.340 -0.001 0.000 0.227 114 R C -0.281 175.986 176.300 -0.055 0.000 1.372 114 R CA -0.286 55.738 56.100 -0.128 0.000 1.083 114 R CB 0.913 31.029 30.300 -0.307 0.000 1.596 114 R HN 0.166 nan 8.270 nan 0.000 0.522 115 S N 0.584 116.274 115.700 -0.015 0.000 2.513 115 S HA 0.484 4.953 4.470 -0.001 0.000 0.299 115 S C -0.709 173.924 174.600 0.054 0.000 1.087 115 S CA -0.785 57.432 58.200 0.029 0.000 1.012 115 S CB 1.557 64.781 63.200 0.040 0.000 1.044 115 S HN 0.271 nan 8.310 nan 0.000 0.485 116 M N 2.684 122.331 119.600 0.078 0.000 2.318 116 M HA 0.568 5.047 4.480 -0.001 0.000 0.347 116 M C -0.828 175.529 176.300 0.095 0.000 1.175 116 M CA -0.765 54.604 55.300 0.115 0.000 1.075 116 M CB 1.073 33.822 32.600 0.248 0.000 1.614 116 M HN 0.357 nan 8.290 nan 0.000 0.456 117 V N 4.403 124.364 119.914 0.079 0.000 2.686 117 V HA 0.535 4.654 4.120 -0.001 0.000 0.306 117 V C -0.756 175.305 176.094 -0.055 0.000 1.065 117 V CA -0.816 61.434 62.300 -0.084 0.000 0.894 117 V CB 2.654 34.229 31.823 -0.413 0.000 1.004 117 V HN 0.852 nan 8.190 nan 0.000 0.424 118 I N 4.217 124.694 120.570 -0.155 0.000 2.354 118 I HA 0.548 4.717 4.170 -0.001 0.000 0.292 118 I C -0.155 175.771 176.117 -0.318 0.000 0.989 118 I CA -0.252 60.907 61.300 -0.236 0.000 1.188 118 I CB 0.814 38.490 38.000 -0.540 0.000 1.342 118 I HN 0.674 nan 8.210 nan 0.000 0.457 119 H N 5.595 124.668 119.070 0.005 0.000 2.499 119 H HA 0.170 4.725 4.556 -0.002 0.000 0.352 119 H C 0.359 175.764 175.328 0.130 0.000 1.237 119 H CA -0.268 55.824 56.048 0.074 0.000 1.343 119 H CB 1.404 31.256 29.762 0.151 0.000 1.578 119 H HN 0.667 nan 8.280 nan 0.000 0.577 120 E N 1.008 121.373 120.200 0.274 0.000 2.107 120 E HA -0.073 4.276 4.350 -0.001 0.000 0.191 120 E C -0.248 176.497 176.600 0.242 0.000 0.982 120 E CA 0.653 57.207 56.400 0.256 0.000 0.809 120 E CB 0.279 30.062 29.700 0.138 0.000 0.756 120 E HN 0.494 nan 8.360 nan 0.000 0.459 121 N N 0.262 119.047 118.700 0.141 0.000 2.592 121 N HA 0.138 4.877 4.740 -0.001 0.000 0.292 121 N C -1.036 174.469 175.510 -0.007 0.000 1.260 121 N CA -0.820 52.235 53.050 0.009 0.000 0.910 121 N CB 1.421 39.909 38.487 0.001 0.000 1.257 121 N HN 0.044 nan 8.380 nan 0.000 0.569 122 E N 0.694 120.864 120.200 -0.049 0.000 2.354 122 E HA -0.041 4.308 4.350 -0.001 0.000 0.269 122 E C -1.157 175.477 176.600 0.055 0.000 1.036 122 E CA -0.399 55.993 56.400 -0.013 0.000 0.876 122 E CB 0.668 30.351 29.700 -0.028 0.000 1.009 122 E HN 0.340 nan 8.360 nan 0.000 0.416 123 D N 3.229 123.699 120.400 0.117 0.000 2.336 123 D HA -0.028 4.611 4.640 -0.001 0.000 0.249 123 D C -0.008 176.391 176.300 0.165 0.000 1.213 123 D CA -0.331 53.787 54.000 0.196 0.000 0.870 123 D CB 0.846 41.854 40.800 0.347 0.000 1.076 123 D HN 0.469 nan 8.370 nan 0.000 0.483 124 D N 3.757 124.239 120.400 0.138 0.000 2.371 124 D HA -0.093 4.546 4.640 -0.001 0.000 0.234 124 D C 1.232 177.612 176.300 0.134 0.000 1.049 124 D CA -0.094 53.976 54.000 0.118 0.000 0.907 124 D CB -0.559 40.306 40.800 0.109 0.000 0.891 124 D HN 0.564 nan 8.370 nan 0.000 0.531 125 L N -1.504 119.840 121.223 0.202 0.000 4.001 125 L HA -0.259 4.081 4.340 -0.001 0.000 0.413 125 L C 1.434 178.356 176.870 0.086 0.000 1.185 125 L CA 0.268 55.188 54.840 0.134 0.000 0.963 125 L CB -2.168 39.929 42.059 0.063 0.000 1.976 125 L HN 0.451 nan 8.230 nan 0.000 0.939 126 G N -0.561 108.359 108.800 0.200 0.000 2.159 126 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.256 126 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.256 126 G C 0.801 175.732 174.900 0.051 0.000 0.977 126 G CA 0.617 45.791 45.100 0.124 0.000 0.652 126 G HN 0.546 nan 8.290 nan 0.000 0.531 127 R N 0.034 120.564 120.500 0.049 0.000 2.365 127 R HA 0.284 4.624 4.340 -0.001 0.000 0.223 127 R C 2.587 178.895 176.300 0.015 0.000 0.899 127 R CA 0.525 56.637 56.100 0.020 0.000 1.059 127 R CB 0.077 30.386 30.300 0.015 0.000 1.086 127 R HN 0.293 nan 8.270 nan 0.000 0.522 128 G N 0.835 109.663 108.800 0.046 0.000 2.501 128 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.220 128 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.220 128 G C 1.089 175.931 174.900 -0.096 0.000 1.114 128 G CA 0.771 45.904 45.100 0.055 0.000 0.757 128 G HN 0.449 nan 8.290 nan 0.000 0.559 129 G N -0.881 107.862 108.800 -0.094 0.000 2.179 129 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.257 129 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.257 129 G C 0.238 174.968 174.900 -0.284 0.000 1.010 129 G CA 0.504 45.498 45.100 -0.177 0.000 0.736 129 G HN 0.670 nan 8.290 nan 0.000 0.513 130 H N -1.258 117.807 119.070 -0.008 0.000 2.693 130 H HA 0.429 4.984 4.556 -0.001 0.000 0.348 130 H C 1.278 176.595 175.328 -0.018 0.000 1.222 130 H CA -0.100 55.941 56.048 -0.013 0.000 1.270 130 H CB 1.452 31.205 29.762 -0.015 0.000 1.798 130 H HN 0.156 nan 8.280 nan 0.000 0.592 131 E N 0.993 121.273 120.200 0.133 0.000 2.058 131 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 131 E C 1.554 178.167 176.600 0.023 0.000 0.997 131 E CA 1.454 57.885 56.400 0.051 0.000 0.801 131 E CB -0.338 29.382 29.700 0.034 0.000 0.746 131 E HN 0.576 nan 8.360 nan 0.000 0.450 132 L N 0.167 121.397 121.223 0.013 0.000 2.591 132 L HA 0.124 4.463 4.340 -0.001 0.000 0.228 132 L C 2.145 178.987 176.870 -0.046 0.000 1.133 132 L CA 0.270 55.086 54.840 -0.039 0.000 0.880 132 L CB -0.088 41.925 42.059 -0.076 0.000 1.033 132 L HN 0.036 nan 8.230 nan 0.000 0.450 133 S N 0.470 116.182 115.700 0.020 0.000 2.372 133 S HA -0.169 4.300 4.470 -0.001 0.000 0.227 133 S C 1.733 176.357 174.600 0.041 0.000 1.044 133 S CA 1.441 59.665 58.200 0.040 0.000 1.050 133 S CB -0.101 63.143 63.200 0.073 0.000 0.901 133 S HN 0.333 nan 8.310 nan 0.000 0.447 134 K N 0.881 121.296 120.400 0.025 0.000 2.505 134 K HA 0.215 4.534 4.320 -0.001 0.000 0.192 134 K C 1.146 177.764 176.600 0.031 0.000 1.025 134 K CA 0.222 56.528 56.287 0.032 0.000 1.086 134 K CB 0.168 32.674 32.500 0.009 0.000 0.840 134 K HN 0.332 nan 8.250 nan 0.000 0.514 135 V N -0.783 119.112 119.914 -0.031 0.000 3.058 135 V HA -0.032 4.087 4.120 -0.001 0.000 0.233 135 V C 1.729 177.657 176.094 -0.278 0.000 1.255 135 V CA 1.360 63.623 62.300 -0.060 0.000 1.267 135 V CB 0.673 32.439 31.823 -0.096 0.000 1.049 135 V HN 0.345 nan 8.190 nan 0.000 0.486 136 T N -3.507 110.776 114.554 -0.452 0.000 2.986 136 T HA 0.411 4.760 4.350 -0.001 0.000 0.264 136 T C 1.479 175.702 174.700 -0.795 0.000 0.964 136 T CA 1.150 62.831 62.100 -0.697 0.000 0.895 136 T CB 1.141 69.737 68.868 -0.453 0.000 1.163 136 T HN 1.173 nan 8.240 nan 0.000 0.517 137 G N 2.173 110.608 108.800 -0.607 0.000 2.175 137 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.244 137 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.244 137 G C 0.361 175.212 174.900 -0.083 0.000 0.982 137 G CA 0.246 45.204 45.100 -0.238 0.000 0.641 137 G HN 1.005 nan 8.290 nan 0.000 0.527 138 N N -1.623 116.994 118.700 -0.137 0.000 2.735 138 N HA -0.135 4.604 4.740 -0.001 0.000 0.248 138 N C 1.267 176.726 175.510 -0.085 0.000 1.083 138 N CA 2.107 55.100 53.050 -0.095 0.000 0.703 138 N CB -1.234 37.227 38.487 -0.044 0.000 1.005 138 N HN 1.710 nan 8.380 nan 0.000 0.550 139 A N -0.398 122.348 122.820 -0.122 0.000 2.251 139 A HA 0.539 4.858 4.320 -0.001 0.000 0.209 139 A C 1.742 179.296 177.584 -0.050 0.000 1.187 139 A CA 1.311 53.302 52.037 -0.078 0.000 0.823 139 A CB -0.467 18.485 19.000 -0.081 0.000 0.846 139 A HN 1.521 nan 8.150 nan 0.000 0.486 140 G N -0.999 107.758 108.800 -0.071 0.000 2.569 140 G HA2 0.126 4.085 3.960 -0.001 0.000 0.259 140 G HA3 0.126 4.085 3.960 -0.001 0.000 0.259 140 G C 0.709 175.692 174.900 0.139 0.000 1.263 140 G CA -0.202 44.907 45.100 0.016 0.000 0.928 140 G HN 1.561 nan 8.290 nan 0.000 0.572 141 G N -0.504 108.382 108.800 0.144 0.000 2.720 141 G HA2 0.410 4.369 3.960 -0.001 0.000 0.237 141 G HA3 0.410 4.369 3.960 -0.001 0.000 0.237 141 G C 0.334 175.388 174.900 0.256 0.000 1.239 141 G CA 0.324 45.526 45.100 0.170 0.000 0.847 141 G HN 0.777 nan 8.290 nan 0.000 0.593 142 R N 1.436 122.011 120.500 0.124 0.000 2.215 142 R HA 0.270 4.610 4.340 -0.001 0.000 0.337 142 R C 0.981 177.246 176.300 -0.059 0.000 1.010 142 R CA -0.553 55.526 56.100 -0.035 0.000 0.871 142 R CB 1.140 31.392 30.300 -0.078 0.000 1.134 142 R HN 0.429 nan 8.270 nan 0.000 0.477 143 L N 1.342 122.510 121.223 -0.091 0.000 2.044 143 L HA 0.095 4.435 4.340 -0.001 0.000 0.205 143 L C 0.966 177.787 176.870 -0.082 0.000 1.075 143 L CA 1.030 55.818 54.840 -0.086 0.000 0.747 143 L CB -0.077 41.900 42.059 -0.136 0.000 0.903 143 L HN 0.598 nan 8.230 nan 0.000 0.435 144 A N -1.524 121.235 122.820 -0.101 0.000 2.594 144 A HA 0.653 4.972 4.320 -0.001 0.000 0.291 144 A C -1.145 176.414 177.584 -0.042 0.000 1.105 144 A CA -0.400 51.609 52.037 -0.046 0.000 0.694 144 A CB 1.437 20.439 19.000 0.004 0.000 1.291 144 A HN 0.315 nan 8.150 nan 0.000 0.410 145 c N -1.452 117.144 118.600 -0.006 0.000 3.295 145 c HA 1.043 5.612 4.570 -0.001 0.000 0.341 145 c C -0.007 174.101 174.090 0.030 0.000 1.418 145 c CA -0.109 56.222 56.329 0.003 0.000 1.240 145 c CB 1.156 43.630 42.510 -0.061 0.000 1.562 145 c HN 2.553 nan 8.230 nan 0.000 0.457 146 G N -0.109 108.717 108.800 0.044 0.000 2.616 146 G HA2 0.606 4.565 3.960 -0.001 0.000 0.294 146 G HA3 0.606 4.565 3.960 -0.001 0.000 0.294 146 G C -1.501 173.429 174.900 0.051 0.000 1.489 146 G CA -0.342 44.786 45.100 0.046 0.000 0.836 146 G HN 1.367 nan 8.290 nan 0.000 0.527 147 V N 0.264 120.201 119.914 0.039 0.000 2.775 147 V HA 0.367 4.486 4.120 -0.001 0.000 0.299 147 V C 0.594 176.710 176.094 0.037 0.000 1.062 147 V CA -0.531 61.787 62.300 0.029 0.000 1.063 147 V CB 1.588 33.422 31.823 0.019 0.000 0.994 147 V HN 0.558 nan 8.190 nan 0.000 0.483 148 V N 3.511 123.431 119.914 0.010 0.000 2.385 148 V HA 0.614 4.733 4.120 -0.001 0.000 0.269 148 V C 0.767 176.856 176.094 -0.009 0.000 1.043 148 V CA 0.066 62.370 62.300 0.006 0.000 0.906 148 V CB 0.844 32.602 31.823 -0.108 0.000 0.995 148 V HN 1.031 nan 8.190 nan 0.000 0.467 149 G N 4.056 112.873 108.800 0.028 0.000 2.454 149 G HA2 0.667 4.626 3.960 -0.001 0.000 0.329 149 G HA3 0.667 4.626 3.960 -0.001 0.000 0.329 149 G C -0.702 174.213 174.900 0.025 0.000 1.177 149 G CA -0.985 44.125 45.100 0.017 0.000 0.951 149 G HN 0.612 nan 8.290 nan 0.000 0.485 150 L N 0.792 122.022 121.223 0.012 0.000 2.453 150 L HA 0.422 4.761 4.340 -0.001 0.000 0.272 150 L C 0.946 177.835 176.870 0.032 0.000 1.182 150 L CA -0.271 54.579 54.840 0.017 0.000 0.858 150 L CB 0.934 42.997 42.059 0.007 0.000 1.120 150 L HN 0.595 nan 8.230 nan 0.000 0.474 151 A N 2.805 125.651 122.820 0.043 0.000 2.299 151 A HA 0.810 5.130 4.320 -0.001 0.000 0.332 151 A C -0.072 177.530 177.584 0.031 0.000 1.131 151 A CA -0.474 51.589 52.037 0.043 0.000 0.844 151 A CB 1.238 20.276 19.000 0.063 0.000 1.251 151 A HN 0.776 nan 8.150 nan 0.000 0.486 152 A N 0.889 123.724 122.820 0.025 0.000 2.483 152 A HA 0.479 4.798 4.320 -0.001 0.000 0.238 152 A C 0.423 178.018 177.584 0.018 0.000 1.070 152 A CA -0.133 51.914 52.037 0.018 0.000 0.770 152 A CB -0.368 18.640 19.000 0.014 0.000 1.008 152 A HN 0.877 nan 8.150 nan 0.000 0.497 153 E N 0.000 120.208 120.200 0.013 0.000 2.725 153 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 153 E CA 0.000 56.406 56.400 0.010 0.000 0.976 153 E CB 0.000 29.704 29.700 0.007 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440