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 2ody_1_F DATA FIRST_RESID 16 DATA SEQUENCE QRNGFcRLPA DEGIcKALIP RFYFNTETGK cTMFSYGGcG GNENNFETIE DATA SEQUENCE EcQKAcGAPE RVNDFESADF KTGcEPAADS GScAGQLERW FYNVQSGEcE DATA SEQUENCE TFVYGGcGGN DNNYESEEEc ELVcKNM 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 16 Q HA 0.000 nan 4.340 nan 0.000 0.214 16 Q C 0.000 175.919 176.000 -0.135 0.000 1.003 16 Q CA 0.000 55.727 55.803 -0.127 0.000 1.022 16 Q CB 0.000 28.683 28.738 -0.092 0.000 1.108 17 R N 1.202 121.619 120.500 -0.139 0.000 2.066 17 R HA 0.100 4.440 4.340 0.000 0.000 0.232 17 R C -0.198 175.985 176.300 -0.195 0.000 1.131 17 R CA 1.384 57.406 56.100 -0.131 0.000 0.955 17 R CB -0.108 30.132 30.300 -0.100 0.000 0.851 17 R HN 0.286 nan 8.270 nan 0.000 0.432 18 N N 0.683 119.198 118.700 -0.308 0.000 2.427 18 N HA -0.011 4.729 4.740 0.000 0.000 0.269 18 N C 0.407 175.570 175.510 -0.578 0.000 1.235 18 N CA 0.540 53.242 53.050 -0.579 0.000 0.934 18 N CB 1.376 39.319 38.487 -0.907 0.000 1.121 18 N HN 0.419 nan 8.380 nan 0.000 0.480 19 G N 1.542 110.100 108.800 -0.402 0.000 2.448 19 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 19 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 19 G C 1.022 175.857 174.900 -0.107 0.000 1.135 19 G CA 0.253 45.243 45.100 -0.183 0.000 0.784 19 G HN 0.623 nan 8.290 nan 0.000 0.543 20 F N 0.165 120.143 119.950 0.048 0.000 2.604 20 F HA 0.135 4.662 4.527 0.000 0.000 0.298 20 F C 2.059 177.928 175.800 0.115 0.000 1.131 20 F CA -0.757 57.281 58.000 0.063 0.000 1.457 20 F CB -1.281 37.746 39.000 0.046 0.000 1.095 20 F HN 0.046 nan 8.300 nan 0.000 0.574 21 c N 0.850 119.475 118.600 0.041 0.000 2.432 21 c HA -0.028 4.542 4.570 0.000 0.000 0.282 21 c C 2.597 176.858 174.090 0.285 0.000 1.388 21 c CA 0.605 57.050 56.329 0.194 0.000 1.777 21 c CB -1.494 40.922 42.510 -0.156 0.000 1.882 21 c HN 0.492 nan 8.230 nan 0.000 0.520 22 R N -0.030 120.568 120.500 0.164 0.000 2.297 22 R HA 0.221 4.561 4.340 0.000 0.000 0.197 22 R C 0.350 176.738 176.300 0.145 0.000 0.943 22 R CA 0.046 56.241 56.100 0.158 0.000 1.038 22 R CB -0.051 30.300 30.300 0.084 0.000 0.957 22 R HN 0.479 nan 8.270 nan 0.000 0.484 23 L N 2.963 124.283 121.223 0.161 0.000 2.461 23 L HA 0.157 4.497 4.340 0.000 0.000 0.272 23 L C -1.827 175.092 176.870 0.081 0.000 1.197 23 L CA -1.871 53.036 54.840 0.111 0.000 0.836 23 L CB 0.217 42.346 42.059 0.117 0.000 1.105 23 L HN -0.095 nan 8.230 nan 0.000 0.477 24 P HA 0.102 nan 4.420 nan 0.000 0.274 24 P C -0.881 176.260 177.300 -0.265 0.000 1.231 24 P CA -0.540 62.506 63.100 -0.089 0.000 0.790 24 P CB 0.780 32.429 31.700 -0.085 0.000 0.951 25 A N 1.752 124.205 122.820 -0.612 0.000 2.520 25 A HA 0.171 4.491 4.320 0.000 0.000 0.245 25 A C 0.159 177.380 177.584 -0.604 0.000 1.072 25 A CA 0.506 51.879 52.037 -1.107 0.000 0.761 25 A CB -0.668 17.132 19.000 -1.999 0.000 1.004 25 A HN 0.537 nan 8.150 nan 0.000 0.499 26 D N 1.313 121.445 120.400 -0.447 0.000 2.575 26 D HA 0.179 4.819 4.640 0.000 0.000 0.250 26 D C 0.631 177.086 176.300 0.258 0.000 1.279 26 D CA -0.377 53.580 54.000 -0.071 0.000 0.925 26 D CB 1.191 41.968 40.800 -0.038 0.000 1.261 26 D HN 0.657 nan 8.370 nan 0.000 0.567 27 E N 2.745 123.116 120.200 0.286 0.000 2.274 27 E HA 0.114 4.464 4.350 0.000 0.000 0.194 27 E C 0.959 177.705 176.600 0.242 0.000 0.996 27 E CA 0.835 57.454 56.400 0.364 0.000 0.840 27 E CB -0.018 29.796 29.700 0.189 0.000 0.772 27 E HN 0.748 nan 8.360 nan 0.000 0.491 28 G N 0.623 109.524 108.800 0.170 0.000 2.741 28 G HA2 -0.291 3.669 3.960 0.000 0.000 0.222 28 G HA3 -0.291 3.669 3.960 0.000 0.000 0.222 28 G C 0.513 175.424 174.900 0.018 0.000 1.364 28 G CA -0.038 45.116 45.100 0.091 0.000 0.866 28 G HN 0.400 nan 8.290 nan 0.000 0.555 29 I N -2.268 118.297 120.570 -0.008 0.000 3.968 29 I HA 0.358 4.528 4.170 0.000 0.000 0.328 29 I C 1.384 177.472 176.117 -0.048 0.000 1.290 29 I CA -0.263 61.024 61.300 -0.022 0.000 1.163 29 I CB -0.320 37.672 38.000 -0.013 0.000 1.024 29 I HN 0.465 nan 8.210 nan 0.000 0.413 30 c N 1.598 120.148 118.600 -0.083 0.000 2.563 30 c HA 0.200 4.770 4.570 0.000 0.000 0.358 30 c C 1.795 175.814 174.090 -0.118 0.000 1.336 30 c CA -0.304 55.961 56.329 -0.107 0.000 2.454 30 c CB 0.914 43.339 42.510 -0.141 0.000 2.448 30 c HN 0.406 nan 8.230 nan 0.000 0.670 31 K N 0.310 120.647 120.400 -0.105 0.000 2.353 31 K HA 0.170 4.490 4.320 0.000 0.000 0.195 31 K C 0.737 177.279 176.600 -0.097 0.000 1.031 31 K CA 0.073 56.309 56.287 -0.085 0.000 1.079 31 K CB 0.212 32.675 32.500 -0.061 0.000 0.857 31 K HN 0.774 nan 8.250 nan 0.000 0.535 32 A N 1.177 123.918 122.820 -0.131 0.000 2.386 32 A HA 0.286 4.606 4.320 0.000 0.000 0.246 32 A C 0.005 177.511 177.584 -0.131 0.000 1.089 32 A CA -0.003 51.957 52.037 -0.128 0.000 0.790 32 A CB 0.163 19.073 19.000 -0.150 0.000 1.042 32 A HN 0.259 nan 8.150 nan 0.000 0.497 33 L N 1.979 123.140 121.223 -0.102 0.000 2.435 33 L HA 0.383 4.723 4.340 0.000 0.000 0.253 33 L C -1.028 175.785 176.870 -0.094 0.000 1.087 33 L CA 0.218 55.002 54.840 -0.094 0.000 0.950 33 L CB 0.026 42.045 42.059 -0.066 0.000 1.304 33 L HN 0.496 nan 8.230 nan 0.000 0.453 34 I N 4.127 124.627 120.570 -0.116 0.000 2.330 34 I HA 0.322 4.492 4.170 0.000 0.000 0.289 34 I C -2.006 174.032 176.117 -0.133 0.000 1.001 34 I CA -2.004 59.244 61.300 -0.086 0.000 1.193 34 I CB 1.750 39.728 38.000 -0.038 0.000 1.345 34 I HN 0.231 nan 8.210 nan 0.000 0.461 35 P HA 0.162 nan 4.420 nan 0.000 0.266 35 P C -0.705 176.444 177.300 -0.252 0.000 1.215 35 P CA -0.029 62.940 63.100 -0.219 0.000 0.763 35 P CB 0.772 32.385 31.700 -0.146 0.000 0.806 36 R N 2.353 122.578 120.500 -0.458 0.000 2.869 36 R HA 0.615 4.955 4.340 0.000 0.000 0.263 36 R C -0.610 175.515 176.300 -0.292 0.000 1.066 36 R CA -0.792 55.121 56.100 -0.311 0.000 0.960 36 R CB 1.072 31.137 30.300 -0.392 0.000 1.221 36 R HN 0.339 nan 8.270 nan 0.000 0.474 37 F N 0.752 120.916 119.950 0.356 0.000 2.520 37 F HA 0.468 4.995 4.527 0.000 0.000 0.322 37 F C -0.193 176.039 175.800 0.721 0.000 1.103 37 F CA -0.825 57.475 58.000 0.499 0.000 0.926 37 F CB 1.561 40.750 39.000 0.315 0.000 1.154 37 F HN 0.399 nan 8.300 nan 0.000 0.453 38 Y N 0.975 121.633 120.300 0.597 0.000 2.545 38 Y HA 0.652 5.202 4.550 0.000 0.000 0.348 38 Y C -1.651 174.468 175.900 0.365 0.000 1.002 38 Y CA -2.141 56.203 58.100 0.407 0.000 1.039 38 Y CB 1.224 39.644 38.460 -0.066 0.000 1.271 38 Y HN 0.509 nan 8.280 nan 0.000 0.467 39 F N 4.947 124.980 119.950 0.140 0.000 2.438 39 F HA 0.316 4.843 4.527 0.000 0.000 0.360 39 F C -0.046 175.670 175.800 -0.141 0.000 1.118 39 F CA -0.288 57.684 58.000 -0.047 0.000 1.164 39 F CB 0.341 39.390 39.000 0.080 0.000 1.131 39 F HN 0.708 nan 8.300 nan 0.000 0.527 40 N N 4.239 122.416 118.700 -0.872 0.000 2.408 40 N HA 0.003 4.743 4.740 0.000 0.000 0.257 40 N C 1.050 176.128 175.510 -0.721 0.000 1.064 40 N CA 0.508 53.210 53.050 -0.581 0.000 0.952 40 N CB 1.371 39.558 38.487 -0.500 0.000 1.093 40 N HN 0.827 nan 8.380 nan 0.000 0.490 41 T N 0.714 115.082 114.554 -0.310 0.000 2.951 41 T HA -0.028 4.322 4.350 0.000 0.000 0.268 41 T C 1.217 175.845 174.700 -0.121 0.000 1.073 41 T CA 0.932 62.943 62.100 -0.149 0.000 1.134 41 T CB 0.082 69.008 68.868 0.096 0.000 0.884 41 T HN 0.516 nan 8.240 nan 0.000 0.479 42 E N 1.397 121.531 120.200 -0.110 0.000 2.028 42 E HA -0.091 4.259 4.350 0.000 0.000 0.190 42 E C 2.623 179.163 176.600 -0.100 0.000 0.984 42 E CA 1.741 58.099 56.400 -0.071 0.000 0.800 42 E CB -0.272 29.405 29.700 -0.039 0.000 0.758 42 E HN 0.783 nan 8.360 nan 0.000 0.448 43 T N -2.486 111.977 114.554 -0.153 0.000 3.023 43 T HA 0.115 4.465 4.350 0.000 0.000 0.266 43 T C 1.573 176.165 174.700 -0.180 0.000 1.093 43 T CA 0.588 62.602 62.100 -0.144 0.000 1.129 43 T CB 0.157 68.939 68.868 -0.143 0.000 0.899 43 T HN 0.331 nan 8.240 nan 0.000 0.491 44 G N 2.276 110.888 108.800 -0.313 0.000 2.176 44 G HA2 -0.240 3.720 3.960 0.000 0.000 0.252 44 G HA3 -0.240 3.720 3.960 0.000 0.000 0.252 44 G C -0.168 174.543 174.900 -0.313 0.000 1.024 44 G CA 0.406 45.325 45.100 -0.302 0.000 0.755 44 G HN 0.939 nan 8.290 nan 0.000 0.507 45 K N -1.472 118.632 120.400 -0.493 0.000 2.482 45 K HA 0.668 4.988 4.320 0.000 0.000 0.257 45 K C -0.393 176.026 176.600 -0.302 0.000 0.969 45 K CA -1.075 55.062 56.287 -0.249 0.000 0.842 45 K CB 1.321 33.751 32.500 -0.116 0.000 1.359 45 K HN 0.078 nan 8.250 nan 0.000 0.441 46 c N 2.227 120.807 118.600 -0.034 0.000 2.624 46 c HA 0.266 4.836 4.570 0.000 0.000 0.397 46 c C 0.061 174.186 174.090 0.058 0.000 1.331 46 c CA 0.242 56.595 56.329 0.040 0.000 1.716 46 c CB -0.919 41.649 42.510 0.097 0.000 2.452 46 c HN 0.578 nan 8.230 nan 0.000 0.586 47 T N 5.341 119.856 114.554 -0.065 0.000 2.829 47 T HA 0.385 4.735 4.350 0.000 0.000 0.280 47 T C -0.202 174.622 174.700 0.207 0.000 0.999 47 T CA -0.424 61.665 62.100 -0.018 0.000 0.983 47 T CB 1.442 70.131 68.868 -0.298 0.000 0.968 47 T HN 0.736 nan 8.240 nan 0.000 0.446 48 M N 4.760 124.435 119.600 0.126 0.000 2.228 48 M HA 0.537 5.017 4.480 0.000 0.000 0.351 48 M C -1.208 175.216 176.300 0.207 0.000 1.233 48 M CA -0.056 55.156 55.300 -0.148 0.000 1.129 48 M CB -0.022 32.375 32.600 -0.339 0.000 1.604 48 M HN 0.691 nan 8.290 nan 0.000 0.457 49 F N 1.948 121.877 119.950 -0.035 0.000 2.664 49 F HA 0.686 5.213 4.527 0.000 0.000 0.317 49 F C -1.291 174.497 175.800 -0.019 0.000 1.108 49 F CA -1.276 56.736 58.000 0.020 0.000 0.957 49 F CB 1.181 40.209 39.000 0.046 0.000 1.365 49 F HN 0.431 nan 8.300 nan 0.000 0.475 50 S N 1.650 117.258 115.700 -0.153 0.000 2.422 50 S HA 0.384 4.854 4.470 0.000 0.000 0.298 50 S C -1.386 173.066 174.600 -0.245 0.000 1.118 50 S CA -0.340 57.723 58.200 -0.228 0.000 1.083 50 S CB -0.248 62.912 63.200 -0.067 0.000 0.971 50 S HN 0.711 nan 8.310 nan 0.000 0.478 51 Y N 3.441 123.439 120.300 -0.504 0.000 2.341 51 Y HA 0.526 5.076 4.550 0.000 0.000 0.337 51 Y C 1.178 176.989 175.900 -0.149 0.000 1.014 51 Y CA -0.628 57.277 58.100 -0.325 0.000 1.111 51 Y CB 1.149 39.352 38.460 -0.430 0.000 1.194 51 Y HN 0.712 nan 8.280 nan 0.000 0.462 52 G N 2.250 110.734 108.800 -0.527 0.000 2.598 52 G HA2 0.211 4.171 3.960 0.000 0.000 0.215 52 G HA3 0.211 4.171 3.960 0.000 0.000 0.215 52 G C 1.111 175.619 174.900 -0.653 0.000 1.131 52 G CA 0.485 45.302 45.100 -0.472 0.000 0.785 52 G HN 1.524 nan 8.290 nan 0.000 0.539 53 G N -1.782 106.206 108.800 -1.353 0.000 2.195 53 G HA2 -0.200 3.760 3.960 0.000 0.000 0.224 53 G HA3 -0.200 3.760 3.960 0.000 0.000 0.224 53 G C 0.418 175.067 174.900 -0.419 0.000 0.990 53 G CA 0.529 45.151 45.100 -0.797 0.000 0.639 53 G HN 1.582 nan 8.290 nan 0.000 0.514 54 c N -1.225 117.150 118.600 -0.374 0.000 2.797 54 c HA 0.981 5.551 4.570 0.000 0.000 0.306 54 c C 1.634 175.773 174.090 0.081 0.000 1.207 54 c CA 0.485 56.781 56.329 -0.055 0.000 1.507 54 c CB 1.356 43.829 42.510 -0.062 0.000 2.028 54 c HN 2.493 nan 8.230 nan 0.000 0.475 55 G N 2.459 111.340 108.800 0.135 0.000 2.583 55 G HA2 0.366 4.326 3.960 0.000 0.000 0.292 55 G HA3 0.366 4.326 3.960 0.000 0.000 0.292 55 G C 1.103 176.130 174.900 0.210 0.000 1.203 55 G CA 1.479 46.657 45.100 0.130 0.000 0.987 55 G HN 3.370 nan 8.290 nan 0.000 0.554 56 G N -0.650 108.249 108.800 0.165 0.000 2.553 56 G HA2 0.292 4.252 3.960 0.000 0.000 0.242 56 G HA3 0.292 4.252 3.960 0.000 0.000 0.242 56 G C -0.064 174.845 174.900 0.015 0.000 1.277 56 G CA 1.165 46.343 45.100 0.129 0.000 0.910 56 G HN 2.792 nan 8.290 nan 0.000 0.576 57 N N -1.317 117.350 118.700 -0.054 0.000 3.167 57 N HA 0.571 5.311 4.740 0.000 0.000 0.323 57 N C 0.557 175.951 175.510 -0.192 0.000 1.478 57 N CA 0.062 53.059 53.050 -0.088 0.000 0.753 57 N CB 0.582 39.041 38.487 -0.046 0.000 1.721 57 N HN 0.598 nan 8.380 nan 0.000 0.618 58 E N -1.400 118.668 120.200 -0.220 0.000 2.358 58 E HA -0.022 4.328 4.350 0.000 0.000 0.195 58 E C -0.169 176.073 176.600 -0.597 0.000 1.010 58 E CA 0.308 56.419 56.400 -0.482 0.000 0.856 58 E CB -0.159 29.171 29.700 -0.617 0.000 0.795 58 E HN 0.395 nan 8.360 nan 0.000 0.504 59 N N 2.257 120.836 118.700 -0.201 0.000 3.127 59 N HA -0.034 4.706 4.740 0.000 0.000 0.317 59 N C -1.247 174.178 175.510 -0.141 0.000 1.242 59 N CA 0.231 53.280 53.050 -0.001 0.000 1.203 59 N CB -0.463 38.159 38.487 0.226 0.000 1.462 59 N HN -0.000 nan 8.380 nan 0.000 0.546 60 N N 1.887 120.206 118.700 -0.635 0.000 2.616 60 N HA 0.191 4.931 4.740 0.000 0.000 0.281 60 N C -1.938 173.187 175.510 -0.642 0.000 1.145 60 N CA -0.243 52.604 53.050 -0.339 0.000 0.919 60 N CB 0.268 38.532 38.487 -0.373 0.000 1.509 60 N HN -0.049 nan 8.380 nan 0.000 0.537 61 F N 0.939 121.008 119.950 0.198 0.000 2.565 61 F HA 0.424 4.952 4.527 0.000 0.000 0.313 61 F C 1.630 177.570 175.800 0.232 0.000 1.091 61 F CA -0.723 57.378 58.000 0.169 0.000 0.915 61 F CB 1.936 41.047 39.000 0.185 0.000 1.208 61 F HN 0.312 nan 8.300 nan 0.000 0.453 62 E N 0.089 120.483 120.200 0.323 0.000 2.208 62 E HA -0.015 4.335 4.350 0.000 0.000 0.193 62 E C 0.421 177.225 176.600 0.339 0.000 0.988 62 E CA 1.081 57.639 56.400 0.263 0.000 0.828 62 E CB 0.161 29.953 29.700 0.154 0.000 0.763 62 E HN 0.658 nan 8.360 nan 0.000 0.478 63 T N -2.741 111.960 114.554 0.245 0.000 2.916 63 T HA 0.364 4.714 4.350 0.000 0.000 0.292 63 T C 0.789 175.270 174.700 -0.365 0.000 1.055 63 T CA -0.796 61.295 62.100 -0.016 0.000 1.009 63 T CB 1.771 70.616 68.868 -0.039 0.000 1.118 63 T HN -0.063 nan 8.240 nan 0.000 0.497 64 I N 0.562 120.555 120.570 -0.962 0.000 2.493 64 I HA -0.100 4.070 4.170 0.000 0.000 0.254 64 I C 2.101 177.984 176.117 -0.391 0.000 1.160 64 I CA 1.417 62.181 61.300 -0.892 0.000 1.445 64 I CB 0.027 37.479 38.000 -0.914 0.000 1.086 64 I HN 0.769 nan 8.210 nan 0.000 0.433 65 E N 0.669 120.701 120.200 -0.279 0.000 2.047 65 E HA -0.235 4.115 4.350 0.000 0.000 0.191 65 E C 1.993 178.489 176.600 -0.174 0.000 0.987 65 E CA 1.303 57.596 56.400 -0.179 0.000 0.799 65 E CB -0.132 29.496 29.700 -0.120 0.000 0.752 65 E HN 0.485 nan 8.360 nan 0.000 0.449 66 E N -0.106 120.007 120.200 -0.146 0.000 2.110 66 E HA -0.211 4.139 4.350 0.000 0.000 0.193 66 E C 2.119 178.438 176.600 -0.468 0.000 0.988 66 E CA 1.153 57.472 56.400 -0.135 0.000 0.804 66 E CB -0.241 29.502 29.700 0.072 0.000 0.745 66 E HN 0.307 nan 8.360 nan 0.000 0.458 67 c N 0.913 119.138 118.600 -0.625 0.000 2.462 67 c HA -0.134 4.436 4.570 0.000 0.000 0.278 67 c C 2.603 176.373 174.090 -0.533 0.000 1.253 67 c CA 1.021 56.730 56.329 -1.034 0.000 1.713 67 c CB -0.724 41.557 42.510 -0.382 0.000 2.049 67 c HN 0.412 nan 8.230 nan 0.000 0.477 68 Q N 0.258 119.881 119.800 -0.296 0.000 2.096 68 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 68 Q C 2.317 178.201 176.000 -0.194 0.000 0.982 68 Q CA 2.083 57.776 55.803 -0.183 0.000 0.850 68 Q CB -0.188 28.470 28.738 -0.134 0.000 0.901 68 Q HN 0.670 nan 8.270 nan 0.000 0.422 69 K N -0.201 120.079 120.400 -0.199 0.000 2.057 69 K HA -0.121 4.199 4.320 0.000 0.000 0.207 69 K C 1.900 178.409 176.600 -0.151 0.000 1.049 69 K CA 1.219 57.419 56.287 -0.145 0.000 0.931 69 K CB -0.057 32.380 32.500 -0.105 0.000 0.714 69 K HN 0.187 nan 8.250 nan 0.000 0.440 70 A N -0.674 122.018 122.820 -0.214 0.000 2.021 70 A HA -0.046 4.274 4.320 0.000 0.000 0.216 70 A C 1.842 179.312 177.584 -0.190 0.000 1.163 70 A CA 1.043 53.016 52.037 -0.108 0.000 0.676 70 A CB -0.003 19.035 19.000 0.063 0.000 0.818 70 A HN 0.457 nan 8.150 nan 0.000 0.453 71 c N -2.329 116.072 118.600 -0.331 0.000 3.730 71 c HA 0.431 5.001 4.570 0.000 0.000 0.397 71 c C 1.638 175.286 174.090 -0.737 0.000 1.468 71 c CA -0.478 55.511 56.329 -0.566 0.000 1.931 71 c CB -0.520 41.650 42.510 -0.567 0.000 2.773 71 c HN 0.596 nan 8.230 nan 0.000 0.692 72 G N 0.612 109.191 108.800 -0.369 0.000 2.588 72 G HA2 0.497 4.457 3.960 0.000 0.000 0.281 72 G HA3 0.497 4.457 3.960 0.000 0.000 0.281 72 G C 0.063 174.868 174.900 -0.158 0.000 1.236 72 G CA 0.365 45.354 45.100 -0.185 0.000 0.969 72 G HN 0.614 nan 8.290 nan 0.000 0.504 73 A N 1.235 124.009 122.820 -0.076 0.000 2.566 73 A HA 0.419 4.739 4.320 0.000 0.000 0.245 73 A C -1.340 176.203 177.584 -0.068 0.000 1.056 73 A CA -0.519 51.481 52.037 -0.063 0.000 0.757 73 A CB -0.485 18.498 19.000 -0.028 0.000 0.979 73 A HN 0.528 nan 8.150 nan 0.000 0.508 74 P HA 0.187 nan 4.420 nan 0.000 0.275 74 P C -0.423 176.853 177.300 -0.040 0.000 1.228 74 P CA -0.344 62.719 63.100 -0.061 0.000 0.786 74 P CB 0.632 32.296 31.700 -0.059 0.000 0.927 75 E N 2.546 122.723 120.200 -0.038 0.000 2.376 75 E HA 0.133 4.483 4.350 0.000 0.000 0.266 75 E C 0.130 176.720 176.600 -0.017 0.000 1.009 75 E CA 0.376 56.760 56.400 -0.026 0.000 0.902 75 E CB 0.639 30.322 29.700 -0.029 0.000 0.972 75 E HN 0.355 nan 8.360 nan 0.000 0.439 76 R N 0.763 121.260 120.500 -0.005 0.000 2.628 76 R HA 0.319 4.659 4.340 0.000 0.000 0.288 76 R C -0.295 176.015 176.300 0.016 0.000 0.980 76 R CA -0.836 55.272 56.100 0.013 0.000 0.891 76 R CB 1.809 32.129 30.300 0.033 0.000 1.188 76 R HN 0.370 nan 8.270 nan 0.000 0.450 77 V N 0.314 120.230 119.914 0.004 0.000 3.003 77 V HA 0.270 4.390 4.120 0.000 0.000 0.305 77 V C 0.125 176.228 176.094 0.015 0.000 1.078 77 V CA -0.347 61.932 62.300 -0.034 0.000 1.083 77 V CB 1.126 32.881 31.823 -0.113 0.000 1.039 77 V HN 0.775 nan 8.190 nan 0.000 0.481 78 N N 1.003 119.696 118.700 -0.011 0.000 2.238 78 N HA 0.098 4.838 4.740 0.000 0.000 0.235 78 N C 0.259 175.776 175.510 0.012 0.000 1.209 78 N CA 0.350 53.459 53.050 0.099 0.000 0.879 78 N CB 0.125 38.663 38.487 0.085 0.000 1.136 78 N HN 0.965 nan 8.380 nan 0.000 0.517 79 D N 0.236 120.481 120.400 -0.258 0.000 2.652 79 D HA -0.047 4.593 4.640 0.000 0.000 0.247 79 D C -0.219 175.880 176.300 -0.335 0.000 1.232 79 D CA -0.320 53.525 54.000 -0.259 0.000 0.863 79 D CB -1.090 39.561 40.800 -0.248 0.000 1.023 79 D HN 0.017 nan 8.370 nan 0.000 0.474 80 F N 1.069 121.009 119.950 -0.016 0.000 2.412 80 F HA 0.237 4.764 4.527 0.000 0.000 0.348 80 F C 1.368 177.160 175.800 -0.013 0.000 1.102 80 F CA -0.683 57.308 58.000 -0.015 0.000 1.196 80 F CB 0.813 39.801 39.000 -0.019 0.000 1.144 80 F HN -0.172 nan 8.300 nan 0.000 0.541 81 E N 1.318 121.609 120.200 0.152 0.000 2.343 81 E HA 0.361 4.711 4.350 0.000 0.000 0.269 81 E C -0.345 176.306 176.600 0.085 0.000 1.047 81 E CA -0.508 55.944 56.400 0.087 0.000 0.874 81 E CB 1.262 30.997 29.700 0.058 0.000 1.033 81 E HN 0.659 nan 8.360 nan 0.000 0.409 82 S N 0.500 116.234 115.700 0.057 0.000 2.786 82 S HA 0.723 5.193 4.470 0.000 0.000 0.307 82 S C -0.066 174.562 174.600 0.048 0.000 1.121 82 S CA -1.010 57.213 58.200 0.038 0.000 0.975 82 S CB 1.219 64.432 63.200 0.020 0.000 1.220 82 S HN 0.597 nan 8.310 nan 0.000 0.550 83 A N 0.293 123.139 122.820 0.043 0.000 2.386 83 A HA 0.387 4.707 4.320 0.000 0.000 0.248 83 A C 0.010 177.643 177.584 0.082 0.000 1.082 83 A CA -0.229 51.852 52.037 0.073 0.000 0.789 83 A CB -0.614 18.446 19.000 0.101 0.000 1.025 83 A HN 0.888 nan 8.150 nan 0.000 0.490 84 D N 0.525 120.973 120.400 0.081 0.000 2.434 84 D HA 0.071 4.711 4.640 0.000 0.000 0.252 84 D C 0.536 176.902 176.300 0.110 0.000 1.185 84 D CA 0.247 54.303 54.000 0.092 0.000 0.886 84 D CB -0.015 40.826 40.800 0.068 0.000 1.148 84 D HN 0.400 nan 8.370 nan 0.000 0.483 85 F N 3.795 123.747 119.950 0.004 0.000 2.146 85 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 85 F C 1.985 177.801 175.800 0.026 0.000 1.096 85 F CA 1.204 59.201 58.000 -0.005 0.000 1.275 85 F CB 0.163 39.143 39.000 -0.033 0.000 1.008 85 F HN 0.380 nan 8.300 nan 0.000 0.480 86 K N -0.772 119.761 120.400 0.222 0.000 2.057 86 K HA -0.160 4.160 4.320 0.000 0.000 0.207 86 K C 1.943 178.569 176.600 0.042 0.000 1.049 86 K CA 2.021 58.395 56.287 0.145 0.000 0.931 86 K CB -0.448 32.128 32.500 0.127 0.000 0.714 86 K HN 0.434 nan 8.250 nan 0.000 0.440 87 T N -3.685 110.885 114.554 0.026 0.000 3.040 87 T HA 0.080 4.430 4.350 0.000 0.000 0.252 87 T C 1.825 176.514 174.700 -0.019 0.000 1.064 87 T CA 0.571 62.673 62.100 0.004 0.000 1.110 87 T CB 0.572 69.448 68.868 0.014 0.000 0.921 87 T HN 0.188 nan 8.240 nan 0.000 0.480 88 G N -0.718 108.067 108.800 -0.024 0.000 2.939 88 G HA2 0.234 4.194 3.960 0.000 0.000 0.216 88 G HA3 0.234 4.194 3.960 0.000 0.000 0.216 88 G C 1.170 176.079 174.900 0.016 0.000 1.125 88 G CA 0.552 45.663 45.100 0.018 0.000 0.766 88 G HN 0.585 nan 8.290 nan 0.000 0.541 89 c N -1.306 117.147 118.600 -0.244 0.000 3.484 89 c HA 0.300 4.870 4.570 0.000 0.000 0.543 89 c C 2.067 175.926 174.090 -0.386 0.000 1.395 89 c CA 0.136 56.211 56.329 -0.424 0.000 2.412 89 c CB 0.635 42.484 42.510 -1.101 0.000 3.532 89 c HN 0.515 nan 8.230 nan 0.000 0.584 90 E N 1.715 121.624 120.200 -0.486 0.000 2.046 90 E HA -0.034 4.316 4.350 0.000 0.000 0.190 90 E C -1.688 174.921 176.600 0.015 0.000 0.982 90 E CA 0.878 57.196 56.400 -0.138 0.000 0.800 90 E CB -0.612 29.104 29.700 0.027 0.000 0.756 90 E HN 0.437 nan 8.360 nan 0.000 0.449 91 P HA 0.026 nan 4.420 nan 0.000 0.269 91 P C -1.044 176.268 177.300 0.020 0.000 1.209 91 P CA 0.183 63.285 63.100 0.003 0.000 0.776 91 P CB 1.037 32.719 31.700 -0.029 0.000 0.876 92 A N 2.577 125.383 122.820 -0.024 0.000 2.406 92 A HA 0.468 4.788 4.320 0.000 0.000 0.243 92 A C 0.499 177.860 177.584 -0.371 0.000 1.082 92 A CA 0.013 51.992 52.037 -0.097 0.000 0.786 92 A CB -0.477 18.461 19.000 -0.103 0.000 1.029 92 A HN 0.629 nan 8.150 nan 0.000 0.495 93 A N 0.903 123.186 122.820 -0.896 0.000 2.540 93 A HA 0.401 4.721 4.320 0.000 0.000 0.239 93 A C 0.001 177.122 177.584 -0.772 0.000 1.061 93 A CA 0.423 51.610 52.037 -1.416 0.000 0.758 93 A CB -0.084 17.577 19.000 -2.233 0.000 0.991 93 A HN 0.765 nan 8.150 nan 0.000 0.502 94 D N 1.658 121.687 120.400 -0.618 0.000 2.505 94 D HA 0.375 5.015 4.640 0.000 0.000 0.250 94 D C 0.637 177.002 176.300 0.110 0.000 1.164 94 D CA -0.287 53.599 54.000 -0.189 0.000 0.870 94 D CB 1.385 42.120 40.800 -0.109 0.000 1.160 94 D HN 0.261 nan 8.370 nan 0.000 0.549 95 S N 1.472 117.273 115.700 0.168 0.000 2.481 95 S HA 0.289 4.759 4.470 0.000 0.000 0.231 95 S C 1.237 175.963 174.600 0.209 0.000 0.996 95 S CA 0.509 58.895 58.200 0.310 0.000 0.942 95 S CB -0.316 62.976 63.200 0.153 0.000 0.768 95 S HN 0.916 nan 8.310 nan 0.000 0.520 96 G N 0.822 109.706 108.800 0.141 0.000 2.632 96 G HA2 -0.219 3.741 3.960 0.000 0.000 0.224 96 G HA3 -0.219 3.741 3.960 0.000 0.000 0.224 96 G C 0.528 175.423 174.900 -0.007 0.000 1.341 96 G CA -0.063 45.077 45.100 0.066 0.000 0.880 96 G HN 0.239 nan 8.290 nan 0.000 0.566 97 S N -0.922 114.758 115.700 -0.034 0.000 2.502 97 S HA 0.238 4.708 4.470 0.000 0.000 0.215 97 S C 1.359 175.922 174.600 -0.062 0.000 1.009 97 S CA 0.774 58.951 58.200 -0.039 0.000 0.908 97 S CB -0.085 63.099 63.200 -0.026 0.000 0.801 97 S HN 0.814 nan 8.310 nan 0.000 0.505 98 c N 1.207 119.746 118.600 -0.102 0.000 2.574 98 c HA 0.686 5.256 4.570 0.000 0.000 0.335 98 c C 1.543 175.564 174.090 -0.115 0.000 1.493 98 c CA -0.515 55.746 56.329 -0.112 0.000 2.217 98 c CB 0.445 42.868 42.510 -0.144 0.000 2.056 98 c HN 0.459 nan 8.230 nan 0.000 0.607 99 A N -0.057 122.701 122.820 -0.103 0.000 2.676 99 A HA 0.549 4.869 4.320 0.000 0.000 0.297 99 A C 0.599 178.130 177.584 -0.088 0.000 1.132 99 A CA 0.206 52.193 52.037 -0.083 0.000 0.972 99 A CB -0.571 18.395 19.000 -0.058 0.000 1.197 99 A HN 1.028 nan 8.150 nan 0.000 0.524 100 G N -0.795 107.931 108.800 -0.123 0.000 2.562 100 G HA2 0.479 4.439 3.960 0.000 0.000 0.275 100 G HA3 0.479 4.439 3.960 0.000 0.000 0.275 100 G C -0.120 174.718 174.900 -0.102 0.000 1.196 100 G CA -0.234 44.799 45.100 -0.112 0.000 0.908 100 G HN 0.250 nan 8.290 nan 0.000 0.524 101 Q N 0.793 120.547 119.800 -0.077 0.000 2.773 101 Q HA 0.248 4.588 4.340 0.000 0.000 0.373 101 Q C -0.551 175.409 176.000 -0.066 0.000 0.940 101 Q CA -0.158 55.604 55.803 -0.068 0.000 1.015 101 Q CB 1.166 29.872 28.738 -0.052 0.000 1.349 101 Q HN 0.337 nan 8.270 nan 0.000 0.413 102 L N 1.163 122.344 121.223 -0.069 0.000 2.276 102 L HA 0.263 4.603 4.340 0.000 0.000 0.286 102 L C 0.676 177.476 176.870 -0.117 0.000 1.061 102 L CA -0.342 54.469 54.840 -0.048 0.000 0.807 102 L CB 1.010 43.083 42.059 0.023 0.000 1.177 102 L HN 0.283 nan 8.230 nan 0.000 0.429 103 E N 4.760 124.886 120.200 -0.123 0.000 2.217 103 E HA 0.178 4.528 4.350 0.000 0.000 0.279 103 E C -0.651 175.801 176.600 -0.247 0.000 1.068 103 E CA -0.470 55.798 56.400 -0.221 0.000 0.882 103 E CB 0.465 30.072 29.700 -0.156 0.000 1.039 103 E HN 0.374 nan 8.360 nan 0.000 0.418 104 R N 3.543 123.736 120.500 -0.512 0.000 2.919 104 R HA 0.449 4.789 4.340 0.000 0.000 0.260 104 R C -1.209 174.889 176.300 -0.337 0.000 1.067 104 R CA -0.725 55.134 56.100 -0.402 0.000 1.003 104 R CB 0.842 30.748 30.300 -0.655 0.000 1.192 104 R HN 0.517 nan 8.270 nan 0.000 0.488 105 W N 1.126 122.536 121.300 0.183 0.000 2.761 105 W HA 0.494 5.154 4.660 0.000 0.000 0.340 105 W C -0.368 176.589 176.519 0.729 0.000 1.072 105 W CA -0.555 57.048 57.345 0.430 0.000 1.215 105 W CB 0.996 30.614 29.460 0.263 0.000 1.420 105 W HN 0.391 nan 8.180 nan 0.000 0.519 106 F N 1.085 121.413 119.950 0.631 0.000 2.588 106 F HA 0.565 5.092 4.527 0.000 0.000 0.310 106 F C -1.595 174.396 175.800 0.319 0.000 1.082 106 F CA -2.579 55.671 58.000 0.416 0.000 0.929 106 F CB 0.599 39.622 39.000 0.038 0.000 1.254 106 F HN 0.341 nan 8.300 nan 0.000 0.455 107 Y N 3.417 123.700 120.300 -0.028 0.000 2.402 107 Y HA 0.343 4.893 4.550 0.000 0.000 0.333 107 Y C -0.273 175.377 175.900 -0.415 0.000 1.076 107 Y CA 0.009 57.967 58.100 -0.238 0.000 1.299 107 Y CB 0.346 38.726 38.460 -0.134 0.000 1.197 107 Y HN 0.773 nan 8.280 nan 0.000 0.517 108 N N 5.412 123.468 118.700 -1.073 0.000 2.485 108 N HA 0.107 4.847 4.740 0.000 0.000 0.243 108 N C 0.638 175.787 175.510 -0.601 0.000 0.987 108 N CA -0.226 52.392 53.050 -0.720 0.000 0.940 108 N CB 1.197 39.296 38.487 -0.647 0.000 1.122 108 N HN 0.628 nan 8.380 nan 0.000 0.509 109 V N 1.835 121.629 119.914 -0.200 0.000 2.913 109 V HA -0.165 3.955 4.120 0.000 0.000 0.260 109 V C 1.534 177.620 176.094 -0.013 0.000 1.098 109 V CA 1.340 63.652 62.300 0.020 0.000 1.121 109 V CB -0.649 31.304 31.823 0.218 0.000 0.714 109 V HN 0.572 nan 8.190 nan 0.000 0.487 110 Q N 1.684 121.455 119.800 -0.049 0.000 2.230 110 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 110 Q C 2.338 178.307 176.000 -0.051 0.000 0.963 110 Q CA 1.847 57.635 55.803 -0.024 0.000 0.866 110 Q CB -0.062 28.674 28.738 -0.004 0.000 0.931 110 Q HN 0.911 nan 8.270 nan 0.000 0.452 111 S N -2.257 113.370 115.700 -0.121 0.000 2.554 111 S HA 0.282 4.752 4.470 0.000 0.000 0.227 111 S C 1.346 175.870 174.600 -0.126 0.000 1.050 111 S CA 0.229 58.362 58.200 -0.111 0.000 0.927 111 S CB 0.941 64.067 63.200 -0.122 0.000 0.859 111 S HN 0.399 nan 8.310 nan 0.000 0.494 112 G N 1.327 109.991 108.800 -0.227 0.000 2.176 112 G HA2 -0.159 3.801 3.960 0.000 0.000 0.252 112 G HA3 -0.159 3.801 3.960 0.000 0.000 0.252 112 G C -0.372 174.407 174.900 -0.201 0.000 1.024 112 G CA 0.341 45.349 45.100 -0.153 0.000 0.755 112 G HN 0.533 nan 8.290 nan 0.000 0.507 113 E N -1.239 118.704 120.200 -0.430 0.000 2.367 113 E HA 0.477 4.827 4.350 0.000 0.000 0.273 113 E C -0.230 176.167 176.600 -0.340 0.000 0.903 113 E CA -0.631 55.627 56.400 -0.237 0.000 0.764 113 E CB 1.521 31.154 29.700 -0.113 0.000 1.252 113 E HN 0.152 nan 8.360 nan 0.000 0.446 114 c N 1.718 120.270 118.600 -0.080 0.000 2.514 114 c HA 0.373 4.943 4.570 0.000 0.000 0.392 114 c C 0.510 174.721 174.090 0.200 0.000 1.294 114 c CA -0.156 56.191 56.329 0.030 0.000 1.957 114 c CB -0.668 41.919 42.510 0.128 0.000 2.541 114 c HN 0.534 nan 8.230 nan 0.000 0.569 115 E N 0.417 120.686 120.200 0.114 0.000 2.416 115 E HA 0.464 4.814 4.350 0.000 0.000 0.273 115 E C -0.589 176.085 176.600 0.122 0.000 0.935 115 E CA -0.550 55.924 56.400 0.123 0.000 0.784 115 E CB 1.788 31.458 29.700 -0.051 0.000 1.301 115 E HN 0.706 nan 8.360 nan 0.000 0.454 116 T N -0.820 113.577 114.554 -0.262 0.000 2.904 116 T HA 0.608 4.958 4.350 0.000 0.000 0.290 116 T C -0.343 174.420 174.700 0.106 0.000 1.018 116 T CA -0.563 61.268 62.100 -0.448 0.000 1.075 116 T CB 0.175 68.603 68.868 -0.734 0.000 0.986 116 T HN 0.423 nan 8.240 nan 0.000 0.523 117 F N -0.585 119.281 119.950 -0.140 0.000 2.662 117 F HA 0.713 5.241 4.527 0.000 0.000 0.312 117 F C -1.593 174.148 175.800 -0.098 0.000 1.113 117 F CA -1.844 56.083 58.000 -0.122 0.000 0.951 117 F CB 0.798 39.661 39.000 -0.227 0.000 1.344 117 F HN 0.434 nan 8.300 nan 0.000 0.462 118 V N 2.926 122.794 119.914 -0.078 0.000 2.406 118 V HA 0.215 4.335 4.120 0.000 0.000 0.272 118 V C -1.004 175.070 176.094 -0.033 0.000 1.043 118 V CA -0.458 61.761 62.300 -0.134 0.000 0.915 118 V CB 0.460 32.254 31.823 -0.048 0.000 0.988 118 V HN 0.740 nan 8.190 nan 0.000 0.466 119 Y N 3.472 123.588 120.300 -0.307 0.000 2.330 119 Y HA 0.610 5.160 4.550 0.000 0.000 0.336 119 Y C 1.204 177.059 175.900 -0.074 0.000 1.036 119 Y CA -0.739 57.273 58.100 -0.146 0.000 1.125 119 Y CB 1.938 40.252 38.460 -0.243 0.000 1.194 119 Y HN 0.619 nan 8.280 nan 0.000 0.469 120 G N 2.128 110.666 108.800 -0.437 0.000 2.534 120 G HA2 0.238 4.198 3.960 0.000 0.000 0.217 120 G HA3 0.238 4.198 3.960 0.000 0.000 0.217 120 G C 1.057 175.620 174.900 -0.562 0.000 1.128 120 G CA 0.551 45.405 45.100 -0.410 0.000 0.784 120 G HN 1.601 nan 8.290 nan 0.000 0.542 121 G N -1.913 106.195 108.800 -1.154 0.000 2.231 121 G HA2 -0.152 3.808 3.960 0.000 0.000 0.206 121 G HA3 -0.152 3.808 3.960 0.000 0.000 0.206 121 G C 0.366 174.988 174.900 -0.462 0.000 0.996 121 G CA 0.376 45.066 45.100 -0.683 0.000 0.645 121 G HN 1.581 nan 8.290 nan 0.000 0.498 122 c N -1.119 117.187 118.600 -0.491 0.000 2.985 122 c HA 0.992 5.562 4.570 0.000 0.000 0.314 122 c C 1.440 175.540 174.090 0.017 0.000 1.215 122 c CA 0.446 56.710 56.329 -0.108 0.000 1.414 122 c CB 1.400 43.861 42.510 -0.083 0.000 1.842 122 c HN 2.538 nan 8.230 nan 0.000 0.477 123 G N 1.825 110.700 108.800 0.125 0.000 2.552 123 G HA2 0.438 4.398 3.960 0.000 0.000 0.265 123 G HA3 0.438 4.398 3.960 0.000 0.000 0.265 123 G C 0.974 176.024 174.900 0.249 0.000 1.234 123 G CA 1.245 46.427 45.100 0.136 0.000 0.944 123 G HN 3.400 nan 8.290 nan 0.000 0.568 124 G N -0.886 108.015 108.800 0.168 0.000 2.499 124 G HA2 0.358 4.318 3.960 0.000 0.000 0.232 124 G HA3 0.358 4.318 3.960 0.000 0.000 0.232 124 G C -0.134 174.783 174.900 0.029 0.000 1.251 124 G CA 1.019 46.200 45.100 0.135 0.000 0.917 124 G HN 2.890 nan 8.290 nan 0.000 0.580 125 N N -1.320 117.357 118.700 -0.039 0.000 3.102 125 N HA 0.592 5.332 4.740 0.000 0.000 0.299 125 N C 0.144 175.583 175.510 -0.118 0.000 1.482 125 N CA 0.082 53.092 53.050 -0.067 0.000 0.785 125 N CB 0.560 39.005 38.487 -0.070 0.000 1.680 125 N HN 0.277 nan 8.380 nan 0.000 0.594 126 D N -1.218 119.117 120.400 -0.109 0.000 2.312 126 D HA -0.058 4.582 4.640 0.000 0.000 0.211 126 D C -0.152 175.990 176.300 -0.263 0.000 0.964 126 D CA 0.801 54.707 54.000 -0.157 0.000 0.877 126 D CB -0.393 40.360 40.800 -0.078 0.000 0.924 126 D HN 0.476 nan 8.370 nan 0.000 0.515 127 N N 1.803 120.408 118.700 -0.158 0.000 3.103 127 N HA -0.041 4.699 4.740 0.000 0.000 0.305 127 N C -1.126 174.327 175.510 -0.095 0.000 1.232 127 N CA 0.087 53.107 53.050 -0.049 0.000 1.190 127 N CB -0.784 37.749 38.487 0.077 0.000 1.461 127 N HN -0.085 nan 8.380 nan 0.000 0.538 128 N N 2.102 120.504 118.700 -0.496 0.000 2.655 128 N HA 0.122 4.862 4.740 0.000 0.000 0.277 128 N C -2.033 173.161 175.510 -0.526 0.000 1.177 128 N CA -0.237 52.668 53.050 -0.240 0.000 0.882 128 N CB 0.195 38.511 38.487 -0.285 0.000 1.481 128 N HN 0.031 nan 8.380 nan 0.000 0.547 129 Y N 0.724 121.150 120.300 0.210 0.000 2.477 129 Y HA 0.360 4.910 4.550 0.000 0.000 0.347 129 Y C 1.456 177.480 175.900 0.208 0.000 0.981 129 Y CA -0.769 57.432 58.100 0.168 0.000 1.033 129 Y CB 2.026 40.588 38.460 0.170 0.000 1.245 129 Y HN 0.387 nan 8.280 nan 0.000 0.455 130 E N 0.863 121.228 120.200 0.275 0.000 2.274 130 E HA -0.027 4.323 4.350 0.000 0.000 0.194 130 E C 0.030 176.780 176.600 0.250 0.000 0.996 130 E CA 0.868 57.400 56.400 0.221 0.000 0.840 130 E CB 0.337 30.114 29.700 0.129 0.000 0.772 130 E HN 0.539 nan 8.360 nan 0.000 0.491 131 S N -1.348 114.422 115.700 0.117 0.000 2.595 131 S HA 0.205 4.675 4.470 0.000 0.000 0.281 131 S C 0.529 174.724 174.600 -0.674 0.000 1.117 131 S CA -0.919 57.147 58.200 -0.223 0.000 0.873 131 S CB 2.167 65.272 63.200 -0.158 0.000 1.108 131 S HN 0.085 nan 8.310 nan 0.000 0.477 132 E N 0.840 120.202 120.200 -1.396 0.000 2.077 132 E HA -0.215 4.135 4.350 0.000 0.000 0.193 132 E C 1.232 177.496 176.600 -0.560 0.000 0.989 132 E CA 1.863 57.493 56.400 -1.283 0.000 0.800 132 E CB -0.251 28.515 29.700 -1.556 0.000 0.746 132 E HN 0.787 nan 8.360 nan 0.000 0.452 133 E N 0.844 120.790 120.200 -0.424 0.000 2.085 133 E HA -0.238 4.112 4.350 0.000 0.000 0.194 133 E C 1.946 178.410 176.600 -0.227 0.000 0.994 133 E CA 1.537 57.780 56.400 -0.262 0.000 0.801 133 E CB -0.172 29.410 29.700 -0.196 0.000 0.743 133 E HN 0.391 nan 8.360 nan 0.000 0.453 134 E N 0.171 120.241 120.200 -0.217 0.000 2.017 134 E HA -0.243 4.107 4.350 0.000 0.000 0.193 134 E C 2.120 178.505 176.600 -0.359 0.000 0.997 134 E CA 1.388 57.677 56.400 -0.186 0.000 0.804 134 E CB -0.253 29.417 29.700 -0.049 0.000 0.757 134 E HN 0.380 nan 8.360 nan 0.000 0.448 135 c N 1.341 119.669 118.600 -0.453 0.000 2.398 135 c HA -0.164 4.406 4.570 0.000 0.000 0.276 135 c C 2.478 176.348 174.090 -0.368 0.000 1.222 135 c CA 1.690 57.632 56.329 -0.645 0.000 1.746 135 c CB -1.087 41.290 42.510 -0.220 0.000 2.039 135 c HN 0.523 nan 8.230 nan 0.000 0.470 136 E N -0.174 119.887 120.200 -0.232 0.000 2.085 136 E HA -0.244 4.106 4.350 0.000 0.000 0.194 136 E C 1.984 178.491 176.600 -0.155 0.000 0.994 136 E CA 1.519 57.833 56.400 -0.144 0.000 0.801 136 E CB -0.408 29.213 29.700 -0.131 0.000 0.743 136 E HN 0.662 nan 8.360 nan 0.000 0.453 137 L N 0.943 122.058 121.223 -0.179 0.000 2.017 137 L HA -0.142 4.198 4.340 0.000 0.000 0.208 137 L C 2.346 179.131 176.870 -0.142 0.000 1.073 137 L CA 1.601 56.352 54.840 -0.149 0.000 0.745 137 L CB -0.320 41.653 42.059 -0.144 0.000 0.894 137 L HN 0.114 nan 8.230 nan 0.000 0.432 138 V N -4.435 115.360 119.914 -0.199 0.000 3.354 138 V HA 0.120 4.240 4.120 0.000 0.000 0.258 138 V C 0.957 176.959 176.094 -0.154 0.000 1.159 138 V CA 0.017 62.225 62.300 -0.153 0.000 1.125 138 V CB -1.057 30.686 31.823 -0.134 0.000 0.774 138 V HN 0.387 nan 8.190 nan 0.000 0.464 139 c N 3.947 122.405 118.600 -0.237 0.000 2.125 139 c HA 0.564 5.134 4.570 0.000 0.000 0.355 139 c C 0.225 174.169 174.090 -0.243 0.000 1.047 139 c CA -0.948 55.211 56.329 -0.284 0.000 1.501 139 c CB -1.414 40.822 42.510 -0.456 0.000 1.783 139 c HN 0.397 nan 8.230 nan 0.000 0.455 140 K N 2.107 122.463 120.400 -0.073 0.000 2.182 140 K HA 0.275 4.595 4.320 0.000 0.000 0.262 140 K C 0.527 177.102 176.600 -0.042 0.000 0.957 140 K CA -0.374 55.879 56.287 -0.057 0.000 0.842 140 K CB 1.225 33.702 32.500 -0.038 0.000 1.099 140 K HN 0.433 nan 8.250 nan 0.000 0.438 141 N N 1.251 119.878 118.700 -0.121 0.000 2.459 141 N HA -0.014 4.726 4.740 0.000 0.000 0.181 141 N C 0.387 175.746 175.510 -0.250 0.000 1.046 141 N CA 0.809 53.686 53.050 -0.289 0.000 0.904 141 N CB 0.303 38.682 38.487 -0.181 0.000 0.964 141 N HN 0.430 nan 8.380 nan 0.000 0.444 142 M N 0.000 119.519 119.600 -0.135 0.000 2.572 142 M HA 0.000 4.480 4.480 0.000 0.000 0.227 142 M CA 0.000 55.241 55.300 -0.098 0.000 0.988 142 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 142 M HN 0.000 nan 8.290 nan 0.000 0.411