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 1aqb_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF SGTWYAMAKK DPEGLFLQDN IVAEFSVDEN DATA SEQUENCE GHMSATAKGR VRLLNNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIIDTD YDTYAVQYSc RLQNLDGTcA DSYSFVFARD PHGFSPEVQK DATA SEQUENCE IVRQRQEELc LARQYRIITH NGYcD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.016 0.000 1.382 1 E CA 0.000 56.406 56.400 0.011 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 R N 1.879 122.393 120.500 0.022 0.000 2.489 2 R HA 0.081 8.771 4.340 7.250 0.000 0.287 2 R C -0.719 175.605 176.300 0.039 0.000 1.053 2 R CA 0.174 56.295 56.100 0.035 0.000 1.036 2 R CB 0.587 30.912 30.300 0.042 0.000 0.966 2 R HN -0.023 nan 8.270 nan 0.000 0.432 3 D N 3.134 123.561 120.400 0.044 0.000 2.316 3 D HA 0.085 9.075 4.640 7.250 0.000 0.245 3 D C -0.315 176.021 176.300 0.059 0.000 1.171 3 D CA -0.356 53.660 54.000 0.027 0.000 0.856 3 D CB 0.695 41.502 40.800 0.011 0.000 1.090 3 D HN 0.542 nan 8.370 nan 0.000 0.476 4 c N 4.631 123.249 118.600 0.030 0.000 2.884 4 c HA 0.270 9.190 4.570 7.250 0.000 0.287 4 c C 0.884 174.871 174.090 -0.172 0.000 1.310 4 c CA -0.503 55.863 56.329 0.061 0.000 1.725 4 c CB -1.242 41.333 42.510 0.109 0.000 2.060 4 c HN 0.405 nan 8.230 nan 0.000 0.618 5 R N 0.627 120.969 120.500 -0.264 0.000 2.389 5 R HA 0.210 8.900 4.340 7.250 0.000 0.295 5 R C 1.070 176.949 176.300 -0.702 0.000 1.075 5 R CA -0.234 55.672 56.100 -0.324 0.000 1.005 5 R CB 0.790 30.980 30.300 -0.183 0.000 0.987 5 R HN 0.099 nan 8.270 nan 0.000 0.452 6 V N 2.011 121.584 119.914 -0.567 0.000 2.469 6 V HA -0.279 8.191 4.120 7.250 0.000 0.251 6 V C 2.207 178.163 176.094 -0.230 0.000 1.064 6 V CA 2.429 64.388 62.300 -0.569 0.000 1.066 6 V CB -0.487 31.294 31.823 -0.070 0.000 0.667 6 V HN 0.949 nan 8.190 nan 0.000 0.461 7 S N 0.508 116.127 115.700 -0.135 0.000 2.474 7 S HA -0.134 8.686 4.470 7.250 0.000 0.235 7 S C 1.926 176.472 174.600 -0.090 0.000 0.997 7 S CA 1.206 59.386 58.200 -0.034 0.000 0.949 7 S CB -0.423 62.758 63.200 -0.032 0.000 0.766 7 S HN 0.739 nan 8.310 nan 0.000 0.517 8 S N 0.015 115.592 115.700 -0.205 0.000 2.524 8 S HA 0.298 9.119 4.470 7.250 0.000 0.216 8 S C 0.115 174.733 174.600 0.030 0.000 0.987 8 S CA -0.676 57.456 58.200 -0.114 0.000 0.909 8 S CB -0.583 62.545 63.200 -0.119 0.000 0.781 8 S HN 0.287 nan 8.310 nan 0.000 0.521 9 F N 3.358 123.316 119.950 0.014 0.000 2.484 9 F HA 0.464 9.339 4.527 7.246 0.000 0.360 9 F C 1.226 176.993 175.800 -0.056 0.000 1.101 9 F CA -1.409 56.581 58.000 -0.017 0.000 1.251 9 F CB 0.237 39.244 39.000 0.010 0.000 1.132 9 F HN 0.007 nan 8.300 nan 0.000 0.570 10 R N 1.801 122.381 120.500 0.133 0.000 2.490 10 R HA 0.607 9.297 4.340 7.250 0.000 0.278 10 R C -0.580 175.710 176.300 -0.016 0.000 1.069 10 R CA -0.632 55.480 56.100 0.020 0.000 1.080 10 R CB 1.377 31.683 30.300 0.009 0.000 1.030 10 R HN 0.544 nan 8.270 nan 0.000 0.491 11 V N -0.841 119.030 119.914 -0.071 0.000 3.126 11 V HA 0.503 8.973 4.120 7.250 0.000 0.314 11 V C -0.561 175.492 176.094 -0.068 0.000 1.138 11 V CA -1.352 60.890 62.300 -0.097 0.000 1.034 11 V CB 1.737 33.431 31.823 -0.216 0.000 1.075 11 V HN 0.519 nan 8.190 nan 0.000 0.442 12 K N 2.615 122.978 120.400 -0.061 0.000 2.436 12 K HA 0.124 8.794 4.320 7.250 0.000 0.282 12 K C 0.471 177.101 176.600 0.049 0.000 1.044 12 K CA 0.366 56.659 56.287 0.009 0.000 1.028 12 K CB 0.103 32.633 32.500 0.051 0.000 0.919 12 K HN 0.897 nan 8.250 nan 0.000 0.474 13 E N 4.333 124.565 120.200 0.053 0.000 2.384 13 E HA -0.030 8.671 4.350 7.250 0.000 0.266 13 E C -0.513 176.149 176.600 0.104 0.000 1.012 13 E CA -0.307 56.124 56.400 0.053 0.000 0.901 13 E CB 0.141 29.866 29.700 0.042 0.000 0.967 13 E HN 0.645 nan 8.360 nan 0.000 0.435 14 N N 1.074 119.826 118.700 0.086 0.000 2.707 14 N HA -0.254 8.837 4.740 7.250 0.000 0.253 14 N C -0.564 175.041 175.510 0.158 0.000 0.998 14 N CA 0.675 53.781 53.050 0.093 0.000 0.751 14 N CB -1.770 36.752 38.487 0.058 0.000 0.920 14 N HN 0.530 nan 8.380 nan 0.000 0.539 15 F N 1.575 121.566 119.950 0.068 0.000 2.623 15 F HA 0.030 8.909 4.527 7.254 0.000 0.383 15 F C 0.799 176.690 175.800 0.151 0.000 1.077 15 F CA -0.016 58.068 58.000 0.139 0.000 1.268 15 F CB 0.471 39.510 39.000 0.065 0.000 1.053 15 F HN 0.051 nan 8.300 nan 0.000 0.571 16 D N 6.517 126.548 120.400 -0.614 0.000 2.460 16 D HA 0.155 9.145 4.640 7.250 0.000 0.232 16 D C 0.651 176.519 176.300 -0.720 0.000 1.079 16 D CA -0.295 53.374 54.000 -0.551 0.000 0.864 16 D CB 1.087 41.579 40.800 -0.513 0.000 1.048 16 D HN 0.668 nan 8.370 nan 0.000 0.523 17 K N 1.917 122.066 120.400 -0.418 0.000 2.063 17 K HA -0.170 8.500 4.320 7.250 0.000 0.208 17 K C 1.802 178.372 176.600 -0.050 0.000 1.048 17 K CA 1.517 57.716 56.287 -0.145 0.000 0.928 17 K CB 0.103 32.653 32.500 0.083 0.000 0.713 17 K HN 0.402 nan 8.250 nan 0.000 0.442 18 A N 1.513 124.278 122.820 -0.092 0.000 1.898 18 A HA -0.144 8.526 4.320 7.250 0.000 0.216 18 A C 2.031 179.570 177.584 -0.076 0.000 1.181 18 A CA 1.198 53.200 52.037 -0.060 0.000 0.620 18 A CB -0.351 18.602 19.000 -0.079 0.000 0.819 18 A HN 0.194 nan 8.150 nan 0.000 0.442 19 R N -2.273 118.115 120.500 -0.186 0.000 2.152 19 R HA -0.070 8.620 4.340 7.250 0.000 0.232 19 R C 1.627 177.979 176.300 0.085 0.000 1.117 19 R CA 1.339 57.303 56.100 -0.226 0.000 0.981 19 R CB -0.310 29.562 30.300 -0.714 0.000 0.870 19 R HN 0.577 nan 8.270 nan 0.000 0.451 20 F N 1.583 121.560 119.950 0.045 0.000 2.710 20 F HA 0.035 8.910 4.527 7.246 0.000 0.298 20 F C 0.940 176.877 175.800 0.228 0.000 1.137 20 F CA -0.197 57.979 58.000 0.292 0.000 1.444 20 F CB 0.099 39.220 39.000 0.201 0.000 1.111 20 F HN -0.161 nan 8.300 nan 0.000 0.580 21 S N 0.068 115.844 115.700 0.128 0.000 2.580 21 S HA 0.544 9.365 4.470 7.250 0.000 0.266 21 S C 0.602 175.158 174.600 -0.074 0.000 1.354 21 S CA -0.072 58.174 58.200 0.077 0.000 1.008 21 S CB 0.641 63.874 63.200 0.056 0.000 0.898 21 S HN 0.893 nan 8.310 nan 0.000 0.555 22 G N 0.388 109.157 108.800 -0.052 0.000 2.447 22 G HA2 0.020 8.330 3.960 7.250 0.000 0.220 22 G HA3 0.020 8.330 3.960 7.250 0.000 0.220 22 G C -0.509 174.264 174.900 -0.211 0.000 1.261 22 G CA -0.468 44.533 45.100 -0.165 0.000 1.000 22 G HN 1.081 nan 8.290 nan 0.000 0.515 23 T N 0.744 115.092 114.554 -0.342 0.000 2.794 23 T HA 0.522 9.222 4.350 7.250 0.000 0.296 23 T C -0.781 173.567 174.700 -0.587 0.000 0.949 23 T CA 0.658 62.528 62.100 -0.384 0.000 1.101 23 T CB 0.541 69.191 68.868 -0.363 0.000 0.905 23 T HN 0.485 nan 8.240 nan 0.000 0.516 24 W N 2.208 123.274 121.300 -0.390 0.000 2.839 24 W HA 0.486 9.498 4.660 7.253 0.000 0.334 24 W C -1.161 175.202 176.519 -0.259 0.000 1.064 24 W CA -1.047 56.117 57.345 -0.301 0.000 1.236 24 W CB 1.255 30.424 29.460 -0.485 0.000 1.405 24 W HN 0.587 nan 8.180 nan 0.000 0.478 25 Y N 2.391 122.910 120.300 0.365 0.000 2.326 25 Y HA 0.557 9.459 4.550 7.253 0.000 0.337 25 Y C 0.692 176.888 175.900 0.492 0.000 1.023 25 Y CA -1.018 57.243 58.100 0.268 0.000 1.143 25 Y CB 0.995 39.427 38.460 -0.047 0.000 1.183 25 Y HN 0.445 nan 8.280 nan 0.000 0.485 26 A N 4.624 127.827 122.820 0.638 0.000 2.409 26 A HA 0.318 8.988 4.320 7.250 0.000 0.262 26 A C 0.665 178.503 177.584 0.423 0.000 1.113 26 A CA -0.337 51.942 52.037 0.403 0.000 0.790 26 A CB 0.358 19.524 19.000 0.277 0.000 1.046 26 A HN 0.896 nan 8.150 nan 0.000 0.496 27 M N 1.014 120.783 119.600 0.282 0.000 2.615 27 M HA 0.285 9.115 4.480 7.250 0.000 0.262 27 M C 0.722 177.132 176.300 0.183 0.000 1.198 27 M CA 1.129 56.551 55.300 0.203 0.000 1.165 27 M CB -0.422 32.213 32.600 0.059 0.000 1.310 27 M HN 0.878 nan 8.290 nan 0.000 0.494 28 A N 1.198 124.139 122.820 0.202 0.000 2.612 28 A HA 0.694 9.365 4.320 7.250 0.000 0.293 28 A C -1.200 176.523 177.584 0.231 0.000 1.075 28 A CA -0.741 51.418 52.037 0.204 0.000 0.680 28 A CB 1.747 20.868 19.000 0.200 0.000 1.279 28 A HN 0.247 nan 8.150 nan 0.000 0.411 29 K N 0.502 121.013 120.400 0.185 0.000 2.551 29 K HA 0.664 9.334 4.320 7.250 0.000 0.269 29 K C -1.327 175.153 176.600 -0.200 0.000 0.949 29 K CA -0.998 55.261 56.287 -0.046 0.000 0.849 29 K CB 1.959 34.304 32.500 -0.259 0.000 1.411 29 K HN 0.387 nan 8.250 nan 0.000 0.432 30 K N 2.320 122.405 120.400 -0.526 0.000 2.293 30 K HA 0.187 8.857 4.320 7.250 0.000 0.267 30 K C -1.185 175.152 176.600 -0.438 0.000 1.010 30 K CA -0.343 55.558 56.287 -0.643 0.000 0.875 30 K CB 1.067 32.961 32.500 -1.010 0.000 1.106 30 K HN 0.721 nan 8.250 nan 0.000 0.450 31 D N 5.485 125.676 120.400 -0.348 0.000 2.341 31 D HA 0.248 9.239 4.640 7.250 0.000 0.245 31 D C -1.893 174.145 176.300 -0.436 0.000 1.106 31 D CA -1.091 52.668 54.000 -0.401 0.000 0.905 31 D CB 1.336 41.994 40.800 -0.235 0.000 1.202 31 D HN 0.369 nan 8.370 nan 0.000 0.426 32 P HA 0.198 nan 4.420 nan 0.000 0.321 32 P C -0.317 176.809 177.300 -0.289 0.000 1.304 32 P CA -0.591 62.266 63.100 -0.405 0.000 0.759 32 P CB 1.185 32.603 31.700 -0.470 0.000 1.385 33 E N -0.697 119.392 120.200 -0.185 0.000 2.366 33 E HA 0.437 9.137 4.350 7.250 0.000 0.266 33 E C 0.866 177.411 176.600 -0.091 0.000 1.051 33 E CA 0.390 56.722 56.400 -0.113 0.000 0.884 33 E CB -0.066 29.590 29.700 -0.072 0.000 1.006 33 E HN 0.834 nan 8.360 nan 0.000 0.417 34 G N 0.830 109.602 108.800 -0.047 0.000 2.660 34 G HA2 -0.239 8.072 3.960 7.250 0.000 0.215 34 G HA3 -0.239 8.072 3.960 7.250 0.000 0.215 34 G C -0.874 174.046 174.900 0.034 0.000 1.345 34 G CA -0.622 44.477 45.100 -0.001 0.000 0.877 34 G HN 0.382 nan 8.290 nan 0.000 0.549 35 L N 0.084 121.354 121.223 0.079 0.000 2.455 35 L HA 0.803 9.493 4.340 7.250 0.000 0.272 35 L C 0.023 177.028 176.870 0.225 0.000 1.174 35 L CA 0.027 54.942 54.840 0.124 0.000 0.869 35 L CB 0.249 42.381 42.059 0.121 0.000 1.130 35 L HN 0.820 nan 8.230 nan 0.000 0.474 36 F N 3.257 123.189 119.950 -0.030 0.000 2.741 36 F HA 0.419 9.264 4.527 7.197 0.000 0.313 36 F C -0.926 174.853 175.800 -0.036 0.000 1.153 36 F CA -1.054 56.904 58.000 -0.071 0.000 0.931 36 F CB 1.115 40.035 39.000 -0.133 0.000 1.335 36 F HN 0.238 nan 8.300 nan 0.000 0.460 37 L N 3.390 124.282 121.223 -0.551 0.000 2.453 37 L HA 0.093 8.783 4.340 7.250 0.000 0.272 37 L C 0.666 177.469 176.870 -0.112 0.000 1.182 37 L CA 0.039 54.686 54.840 -0.322 0.000 0.858 37 L CB 0.654 42.448 42.059 -0.442 0.000 1.120 37 L HN 0.631 nan 8.230 nan 0.000 0.474 38 Q N 1.737 121.507 119.800 -0.051 0.000 2.263 38 Q HA 0.095 8.785 4.340 7.250 0.000 0.196 38 Q C -0.213 175.771 176.000 -0.027 0.000 0.965 38 Q CA 0.824 56.615 55.803 -0.019 0.000 0.851 38 Q CB 0.328 29.041 28.738 -0.042 0.000 0.948 38 Q HN 0.890 nan 8.270 nan 0.000 0.516 39 D N -2.451 117.910 120.400 -0.065 0.000 2.768 39 D HA 0.174 9.164 4.640 7.250 0.000 0.327 39 D C -0.649 175.581 176.300 -0.118 0.000 1.302 39 D CA -0.697 53.243 54.000 -0.101 0.000 0.897 39 D CB 0.032 40.756 40.800 -0.127 0.000 1.420 39 D HN -0.045 nan 8.370 nan 0.000 0.494 40 N N -0.920 117.635 118.700 -0.243 0.000 2.740 40 N HA -0.156 8.934 4.740 7.250 0.000 0.248 40 N C -0.820 174.717 175.510 0.046 0.000 1.062 40 N CA 0.507 53.475 53.050 -0.137 0.000 0.704 40 N CB -1.115 37.392 38.487 0.033 0.000 0.968 40 N HN 0.471 nan 8.380 nan 0.000 0.547 41 I N 0.917 121.518 120.570 0.051 0.000 2.304 41 I HA 0.267 8.787 4.170 7.250 0.000 0.291 41 I C 0.370 176.676 176.117 0.314 0.000 1.018 41 I CA -0.468 60.920 61.300 0.147 0.000 1.260 41 I CB 1.409 39.466 38.000 0.095 0.000 1.390 41 I HN -0.244 nan 8.210 nan 0.000 0.475 42 V N 5.750 125.764 119.914 0.166 0.000 2.577 42 V HA 0.764 9.235 4.120 7.250 0.000 0.303 42 V C -0.144 175.932 176.094 -0.031 0.000 1.042 42 V CA -0.547 61.790 62.300 0.060 0.000 0.872 42 V CB 1.723 33.538 31.823 -0.014 0.000 0.998 42 V HN 0.800 nan 8.190 nan 0.000 0.423 43 A N 3.479 126.273 122.820 -0.044 0.000 2.374 43 A HA 0.896 9.567 4.320 7.250 0.000 0.317 43 A C -0.684 176.855 177.584 -0.076 0.000 1.094 43 A CA -0.620 51.355 52.037 -0.104 0.000 0.765 43 A CB 1.664 20.613 19.000 -0.086 0.000 1.268 43 A HN 0.874 nan 8.150 nan 0.000 0.438 44 E N 1.692 121.807 120.200 -0.142 0.000 2.216 44 E HA 0.571 9.272 4.350 7.250 0.000 0.260 44 E C -1.813 174.752 176.600 -0.058 0.000 0.880 44 E CA -0.359 56.010 56.400 -0.052 0.000 0.765 44 E CB 0.789 30.434 29.700 -0.092 0.000 1.174 44 E HN 0.452 nan 8.360 nan 0.000 0.417 45 F N 1.939 121.866 119.950 -0.039 0.000 2.397 45 F HA 0.485 9.365 4.527 7.255 0.000 0.331 45 F C 0.276 176.076 175.800 -0.000 0.000 1.090 45 F CA -0.186 57.815 58.000 0.002 0.000 1.065 45 F CB 2.045 41.080 39.000 0.058 0.000 1.184 45 F HN 0.305 nan 8.300 nan 0.000 0.499 46 S N 0.705 116.508 115.700 0.170 0.000 2.588 46 S HA 0.775 9.595 4.470 7.250 0.000 0.275 46 S C -1.433 173.238 174.600 0.117 0.000 1.130 46 S CA -0.869 57.397 58.200 0.110 0.000 0.855 46 S CB 2.215 65.449 63.200 0.057 0.000 1.116 46 S HN 0.260 nan 8.310 nan 0.000 0.472 47 V N 2.666 122.633 119.914 0.088 0.000 2.483 47 V HA 0.395 8.866 4.120 7.250 0.000 0.297 47 V C -0.548 175.582 176.094 0.059 0.000 1.027 47 V CA -0.905 61.446 62.300 0.085 0.000 0.855 47 V CB 1.684 33.545 31.823 0.064 0.000 0.995 47 V HN 1.037 nan 8.190 nan 0.000 0.424 48 D N 2.538 122.980 120.400 0.071 0.000 2.447 48 D HA 0.097 9.087 4.640 7.250 0.000 0.265 48 D C 1.094 177.399 176.300 0.008 0.000 1.250 48 D CA -0.416 53.614 54.000 0.049 0.000 1.046 48 D CB 0.858 41.708 40.800 0.082 0.000 1.095 48 D HN 0.499 nan 8.370 nan 0.000 0.555 49 E N -0.748 119.453 120.200 0.002 0.000 2.118 49 E HA -0.222 8.479 4.350 7.250 0.000 0.195 49 E C 1.098 177.665 176.600 -0.056 0.000 0.992 49 E CA 1.569 57.958 56.400 -0.017 0.000 0.804 49 E CB -0.247 29.450 29.700 -0.005 0.000 0.741 49 E HN 0.545 nan 8.360 nan 0.000 0.458 50 N N -1.309 117.327 118.700 -0.108 0.000 2.461 50 N HA 0.119 9.210 4.740 7.250 0.000 0.188 50 N C 0.547 175.832 175.510 -0.375 0.000 1.134 50 N CA 0.461 53.366 53.050 -0.243 0.000 0.878 50 N CB 0.804 39.118 38.487 -0.288 0.000 0.972 50 N HN 0.284 nan 8.380 nan 0.000 0.456 51 G N 0.398 109.081 108.800 -0.196 0.000 2.143 51 G HA2 -0.285 8.026 3.960 7.250 0.000 0.249 51 G HA3 -0.285 8.026 3.960 7.250 0.000 0.249 51 G C -0.447 174.447 174.900 -0.010 0.000 0.981 51 G CA -0.249 44.796 45.100 -0.091 0.000 0.665 51 G HN 0.547 nan 8.290 nan 0.000 0.528 52 H N -0.298 118.840 119.070 0.114 0.000 2.742 52 H HA 0.522 9.430 4.556 7.253 0.000 0.302 52 H C 0.723 176.136 175.328 0.142 0.000 1.069 52 H CA -0.119 56.015 56.048 0.144 0.000 1.446 52 H CB 0.969 30.811 29.762 0.133 0.000 1.462 52 H HN 0.361 nan 8.280 nan 0.000 0.499 53 M N 3.398 123.173 119.600 0.292 0.000 2.277 53 M HA 0.287 9.117 4.480 7.250 0.000 0.350 53 M C -0.534 175.959 176.300 0.321 0.000 1.180 53 M CA -0.234 55.180 55.300 0.190 0.000 1.103 53 M CB 0.553 33.139 32.600 -0.024 0.000 1.577 53 M HN 0.720 nan 8.290 nan 0.000 0.459 54 S N 3.267 119.122 115.700 0.258 0.000 2.651 54 S HA 1.003 9.824 4.470 7.250 0.000 0.279 54 S C -1.254 173.405 174.600 0.098 0.000 1.148 54 S CA -0.722 57.629 58.200 0.252 0.000 0.837 54 S CB 1.962 65.230 63.200 0.114 0.000 1.138 54 S HN 1.014 nan 8.310 nan 0.000 0.478 55 A N 0.835 123.626 122.820 -0.049 0.000 2.587 55 A HA 0.895 9.565 4.320 7.250 0.000 0.293 55 A C -0.298 177.095 177.584 -0.319 0.000 1.087 55 A CA -0.526 51.303 52.037 -0.346 0.000 0.692 55 A CB 1.271 19.760 19.000 -0.852 0.000 1.291 55 A HN 1.609 nan 8.150 nan 0.000 0.407 56 T N -1.086 113.286 114.554 -0.303 0.000 2.918 56 T HA 0.891 9.591 4.350 7.250 0.000 0.286 56 T C -0.272 174.274 174.700 -0.257 0.000 1.026 56 T CA -0.108 61.838 62.100 -0.257 0.000 1.031 56 T CB 1.755 70.517 68.868 -0.177 0.000 1.046 56 T HN 2.201 nan 8.240 nan 0.000 0.479 57 A N 1.861 124.548 122.820 -0.221 0.000 2.520 57 A HA 0.784 9.454 4.320 7.250 0.000 0.298 57 A C -0.946 176.560 177.584 -0.131 0.000 1.051 57 A CA -0.935 50.995 52.037 -0.179 0.000 0.690 57 A CB 1.713 20.587 19.000 -0.210 0.000 1.281 57 A HN 0.634 nan 8.150 nan 0.000 0.402 58 K N 0.245 120.596 120.400 -0.081 0.000 2.328 58 K HA 0.861 9.532 4.320 7.250 0.000 0.246 58 K C -0.219 176.368 176.600 -0.022 0.000 0.955 58 K CA -0.043 56.218 56.287 -0.044 0.000 0.817 58 K CB 2.206 34.698 32.500 -0.013 0.000 1.208 58 K HN 1.469 nan 8.250 nan 0.000 0.432 59 G N 0.945 109.738 108.800 -0.012 0.000 2.547 59 G HA2 0.269 8.579 3.960 7.250 0.000 0.291 59 G HA3 0.269 8.579 3.960 7.250 0.000 0.291 59 G C -1.656 173.249 174.900 0.010 0.000 1.471 59 G CA -0.850 44.246 45.100 -0.007 0.000 0.798 59 G HN 0.437 nan 8.290 nan 0.000 0.504 60 R N 0.076 120.574 120.500 -0.004 0.000 2.357 60 R HA 0.632 9.322 4.340 7.250 0.000 0.296 60 R C -0.840 175.436 176.300 -0.040 0.000 1.052 60 R CA -0.309 55.780 56.100 -0.019 0.000 0.988 60 R CB 1.118 31.323 30.300 -0.159 0.000 1.025 60 R HN 0.308 nan 8.270 nan 0.000 0.469 61 V N 4.765 124.679 119.914 0.000 0.000 2.604 61 V HA 0.429 8.899 4.120 7.250 0.000 0.305 61 V C -0.279 175.835 176.094 0.035 0.000 1.043 61 V CA -0.947 61.365 62.300 0.020 0.000 0.888 61 V CB 1.695 33.557 31.823 0.065 0.000 0.995 61 V HN 0.749 nan 8.190 nan 0.000 0.429 62 R N 3.929 124.447 120.500 0.029 0.000 2.229 62 R HA 0.584 9.274 4.340 7.250 0.000 0.332 62 R C -0.674 175.682 176.300 0.094 0.000 0.989 62 R CA -0.526 55.599 56.100 0.042 0.000 0.842 62 R CB 0.683 30.988 30.300 0.007 0.000 1.119 62 R HN 0.724 nan 8.270 nan 0.000 0.456 63 L N 4.427 125.740 121.223 0.150 0.000 2.476 63 L HA 0.014 8.705 4.340 7.250 0.000 0.255 63 L C 1.843 178.779 176.870 0.110 0.000 1.218 63 L CA -0.106 54.829 54.840 0.159 0.000 0.819 63 L CB 0.506 42.691 42.059 0.210 0.000 1.119 63 L HN 0.741 nan 8.230 nan 0.000 0.485 64 L N 1.463 122.734 121.223 0.081 0.000 2.349 64 L HA -0.203 8.487 4.340 7.250 0.000 0.220 64 L C 1.785 178.682 176.870 0.045 0.000 1.130 64 L CA 1.259 56.131 54.840 0.053 0.000 0.791 64 L CB -0.342 41.739 42.059 0.038 0.000 0.918 64 L HN 0.768 nan 8.230 nan 0.000 0.444 65 N N 0.641 119.376 118.700 0.058 0.000 2.416 65 N HA -0.153 8.937 4.740 7.250 0.000 0.177 65 N C 0.995 176.572 175.510 0.111 0.000 1.036 65 N CA 0.646 53.731 53.050 0.059 0.000 0.901 65 N CB 0.119 38.626 38.487 0.034 0.000 0.976 65 N HN 0.356 nan 8.380 nan 0.000 0.444 66 N N -1.380 117.397 118.700 0.128 0.000 2.997 66 N HA -0.193 8.897 4.740 7.250 0.000 0.214 66 N C -1.117 174.494 175.510 0.168 0.000 0.904 66 N CA 0.125 53.243 53.050 0.113 0.000 1.021 66 N CB -1.469 37.071 38.487 0.089 0.000 1.040 66 N HN 0.375 nan 8.380 nan 0.000 0.573 67 W N 2.745 124.038 121.300 -0.011 0.000 2.446 67 W HA 0.186 9.192 4.660 7.243 0.000 0.316 67 W C -0.504 176.026 176.519 0.017 0.000 1.376 67 W CA 0.257 57.597 57.345 -0.009 0.000 1.300 67 W CB 0.234 29.665 29.460 -0.049 0.000 1.351 67 W HN 0.044 nan 8.180 nan 0.000 0.530 68 D N 4.689 124.946 120.400 -0.239 0.000 2.277 68 D HA 0.266 9.256 4.640 7.250 0.000 0.249 68 D C -0.195 175.977 176.300 -0.213 0.000 1.134 68 D CA 0.267 54.165 54.000 -0.170 0.000 0.863 68 D CB 1.718 42.437 40.800 -0.136 0.000 1.143 68 D HN 0.226 nan 8.370 nan 0.000 0.458 69 V N -0.198 119.713 119.914 -0.004 0.000 3.078 69 V HA 0.518 8.988 4.120 7.250 0.000 0.311 69 V C -0.542 175.649 176.094 0.161 0.000 1.138 69 V CA -0.960 61.395 62.300 0.092 0.000 1.007 69 V CB 1.774 33.747 31.823 0.250 0.000 1.045 69 V HN 0.525 nan 8.190 nan 0.000 0.432 70 c N 3.796 122.493 118.600 0.161 0.000 2.225 70 c HA 0.812 9.733 4.570 7.250 0.000 0.328 70 c C 1.026 175.169 174.090 0.088 0.000 1.187 70 c CA 0.070 56.477 56.329 0.131 0.000 1.665 70 c CB -0.629 41.942 42.510 0.101 0.000 2.253 70 c HN 1.199 nan 8.230 nan 0.000 0.497 71 A N 3.344 126.199 122.820 0.058 0.000 2.366 71 A HA 0.470 9.140 4.320 7.250 0.000 0.272 71 A C -0.366 177.200 177.584 -0.030 0.000 1.135 71 A CA -0.122 51.923 52.037 0.013 0.000 0.804 71 A CB 0.289 19.287 19.000 -0.004 0.000 1.064 71 A HN 0.841 nan 8.150 nan 0.000 0.499 72 D N 2.500 122.869 120.400 -0.052 0.000 2.427 72 D HA 0.464 9.454 4.640 7.250 0.000 0.226 72 D C -0.193 176.034 176.300 -0.121 0.000 1.076 72 D CA -0.066 53.888 54.000 -0.076 0.000 0.849 72 D CB 0.633 41.400 40.800 -0.055 0.000 1.052 72 D HN 0.376 nan 8.370 nan 0.000 0.515 73 M N 1.910 121.413 119.600 -0.163 0.000 2.537 73 M HA 0.569 9.399 4.480 7.250 0.000 0.324 73 M C -0.647 175.441 176.300 -0.353 0.000 1.187 73 M CA -1.093 54.066 55.300 -0.235 0.000 0.993 73 M CB 1.698 34.175 32.600 -0.206 0.000 1.666 73 M HN -0.001 nan 8.290 nan 0.000 0.461 74 V N 0.335 119.897 119.914 -0.587 0.000 2.709 74 V HA 0.940 9.410 4.120 7.250 0.000 0.308 74 V C 0.094 175.624 176.094 -0.940 0.000 1.062 74 V CA -0.760 61.053 62.300 -0.812 0.000 0.901 74 V CB 1.913 33.083 31.823 -1.089 0.000 1.003 74 V HN 1.032 nan 8.190 nan 0.000 0.425 75 G N 1.321 109.717 108.800 -0.673 0.000 2.620 75 G HA2 0.744 9.054 3.960 7.250 0.000 0.301 75 G HA3 0.744 9.054 3.960 7.250 0.000 0.301 75 G C -0.674 173.928 174.900 -0.496 0.000 1.347 75 G CA -0.395 44.340 45.100 -0.607 0.000 0.971 75 G HN 0.861 nan 8.290 nan 0.000 0.488 76 T N -1.240 113.074 114.554 -0.401 0.000 2.841 76 T HA 0.742 9.442 4.350 7.250 0.000 0.283 76 T C -1.071 173.452 174.700 -0.295 0.000 1.000 76 T CA -0.702 61.303 62.100 -0.157 0.000 0.977 76 T CB 1.466 70.392 68.868 0.096 0.000 0.979 76 T HN 0.216 nan 8.240 nan 0.000 0.446 77 F N 1.087 121.059 119.950 0.037 0.000 2.458 77 F HA 0.534 9.430 4.527 7.282 0.000 0.336 77 F C 0.769 176.696 175.800 0.211 0.000 1.114 77 F CA -0.775 57.275 58.000 0.084 0.000 0.987 77 F CB 2.232 41.143 39.000 -0.149 0.000 1.130 77 F HN 0.552 nan 8.300 nan 0.000 0.458 78 T N 2.419 117.227 114.554 0.424 0.000 2.749 78 T HA 0.269 8.969 4.350 7.250 0.000 0.287 78 T C -0.676 174.299 174.700 0.459 0.000 0.970 78 T CA -0.823 61.490 62.100 0.355 0.000 0.980 78 T CB 0.491 69.482 68.868 0.205 0.000 0.924 78 T HN 0.383 nan 8.240 nan 0.000 0.456 79 D N 2.420 123.059 120.400 0.399 0.000 2.400 79 D HA 0.373 9.364 4.640 7.250 0.000 0.238 79 D C 0.974 177.308 176.300 0.057 0.000 1.157 79 D CA 0.207 54.327 54.000 0.200 0.000 0.889 79 D CB 0.620 41.545 40.800 0.208 0.000 1.199 79 D HN 0.596 nan 8.370 nan 0.000 0.436 80 T N -2.525 111.975 114.554 -0.090 0.000 2.773 80 T HA 0.254 8.954 4.350 7.250 0.000 0.278 80 T C 0.949 175.600 174.700 -0.082 0.000 1.011 80 T CA -0.821 61.242 62.100 -0.061 0.000 1.014 80 T CB 1.238 70.066 68.868 -0.066 0.000 1.293 80 T HN 0.399 nan 8.240 nan 0.000 0.554 81 E N 0.317 120.479 120.200 -0.063 0.000 2.409 81 E HA -0.101 8.599 4.350 7.250 0.000 0.198 81 E C -0.071 176.473 176.600 -0.094 0.000 1.024 81 E CA 0.789 57.153 56.400 -0.060 0.000 0.861 81 E CB -0.173 29.503 29.700 -0.040 0.000 0.788 81 E HN 0.672 nan 8.360 nan 0.000 0.521 82 D N 1.149 121.456 120.400 -0.155 0.000 2.425 82 D HA 0.164 9.155 4.640 7.250 0.000 0.240 82 D C -1.878 174.269 176.300 -0.255 0.000 1.080 82 D CA -2.579 51.306 54.000 -0.192 0.000 0.836 82 D CB 2.000 42.641 40.800 -0.265 0.000 1.125 82 D HN -0.247 nan 8.370 nan 0.000 0.525 83 P HA -0.109 nan 4.420 nan 0.000 0.220 83 P C 0.655 177.853 177.300 -0.171 0.000 1.144 83 P CA 0.825 63.867 63.100 -0.097 0.000 0.800 83 P CB 0.287 32.026 31.700 0.065 0.000 0.772 84 A N -1.463 121.204 122.820 -0.255 0.000 2.348 84 A HA 0.124 8.795 4.320 7.250 0.000 0.224 84 A C 0.725 178.052 177.584 -0.428 0.000 1.227 84 A CA 0.113 51.937 52.037 -0.355 0.000 0.885 84 A CB -0.256 18.587 19.000 -0.262 0.000 0.933 84 A HN 0.117 nan 8.150 nan 0.000 0.506 85 K N -0.033 120.026 120.400 -0.569 0.000 2.394 85 K HA 0.623 9.293 4.320 7.250 0.000 0.260 85 K C -1.631 174.736 176.600 -0.388 0.000 0.967 85 K CA -0.198 55.856 56.287 -0.389 0.000 0.855 85 K CB 1.412 33.566 32.500 -0.575 0.000 1.101 85 K HN 0.220 nan 8.250 nan 0.000 0.433 86 F N 0.985 121.122 119.950 0.312 0.000 2.618 86 F HA 0.456 9.331 4.527 7.247 0.000 0.332 86 F C 0.294 176.319 175.800 0.375 0.000 1.061 86 F CA -1.131 57.073 58.000 0.341 0.000 0.974 86 F CB 1.307 40.572 39.000 0.443 0.000 1.310 86 F HN -0.008 nan 8.300 nan 0.000 0.491 87 K N 2.282 122.978 120.400 0.492 0.000 2.265 87 K HA 0.390 9.060 4.320 7.250 0.000 0.267 87 K C -1.028 175.732 176.600 0.266 0.000 0.994 87 K CA -0.306 56.183 56.287 0.337 0.000 0.860 87 K CB 1.837 34.475 32.500 0.229 0.000 1.099 87 K HN 0.698 nan 8.250 nan 0.000 0.448 88 M N 3.526 123.240 119.600 0.189 0.000 2.066 88 M HA 0.203 9.033 4.480 7.250 0.000 0.340 88 M C -0.553 175.773 176.300 0.044 0.000 1.053 88 M CA -0.501 54.757 55.300 -0.069 0.000 0.983 88 M CB 0.720 33.210 32.600 -0.184 0.000 1.520 88 M HN 0.344 nan 8.290 nan 0.000 0.428 89 K N 5.598 125.989 120.400 -0.015 0.000 2.201 89 K HA 0.369 9.039 4.320 7.250 0.000 0.278 89 K C -1.909 174.766 176.600 0.125 0.000 1.027 89 K CA -0.379 55.961 56.287 0.089 0.000 0.909 89 K CB 0.818 33.395 32.500 0.129 0.000 1.062 89 K HN 0.686 nan 8.250 nan 0.000 0.465 90 Y N 1.585 121.929 120.300 0.073 0.000 2.581 90 Y HA 0.751 5.358 4.550 0.094 0.000 0.345 90 Y C -1.453 174.560 175.900 0.188 0.000 1.036 90 Y CA -1.281 56.777 58.100 -0.070 0.000 1.042 90 Y CB 0.910 39.273 38.460 -0.161 0.000 1.289 90 Y HN 0.722 nan 8.280 nan 0.000 0.471 91 W N 0.786 122.104 121.300 0.030 0.000 3.005 91 W HA 0.859 9.849 4.660 7.217 0.000 0.343 91 W C -1.242 175.280 176.519 0.006 0.000 1.243 91 W CA -1.781 55.543 57.345 -0.035 0.000 1.186 91 W CB 1.034 30.441 29.460 -0.088 0.000 1.453 91 W HN 0.883 nan 8.180 nan 0.000 0.575 92 G N 0.320 109.217 108.800 0.162 0.000 2.434 92 G HA2 0.442 8.753 3.960 7.250 0.000 0.330 92 G HA3 0.442 8.753 3.960 7.250 0.000 0.330 92 G C -0.333 174.622 174.900 0.091 0.000 1.155 92 G CA -0.670 44.437 45.100 0.012 0.000 0.917 92 G HN 0.659 nan 8.290 nan 0.000 0.493 93 V N 1.067 120.975 119.914 -0.010 0.000 2.453 93 V HA 0.054 8.524 4.120 7.250 0.000 0.247 93 V C 2.023 178.098 176.094 -0.033 0.000 1.048 93 V CA 1.829 64.143 62.300 0.022 0.000 1.049 93 V CB -0.564 31.251 31.823 -0.014 0.000 0.672 93 V HN 0.815 nan 8.190 nan 0.000 0.457 94 A N 0.359 123.082 122.820 -0.161 0.000 2.362 94 A HA 0.362 9.033 4.320 7.250 0.000 0.276 94 A C 1.588 178.967 177.584 -0.342 0.000 1.153 94 A CA 0.439 52.273 52.037 -0.339 0.000 0.813 94 A CB 0.498 19.010 19.000 -0.813 0.000 1.081 94 A HN 0.522 nan 8.150 nan 0.000 0.507 95 S N 2.277 117.876 115.700 -0.167 0.000 2.400 95 S HA -0.225 8.595 4.470 7.250 0.000 0.232 95 S C 1.278 175.865 174.600 -0.022 0.000 1.025 95 S CA 1.805 59.976 58.200 -0.049 0.000 0.993 95 S CB -0.780 62.442 63.200 0.037 0.000 0.808 95 S HN 1.214 nan 8.310 nan 0.000 0.478 96 F N 1.222 121.207 119.950 0.057 0.000 2.780 96 F HA 0.498 9.377 4.527 7.253 0.000 0.299 96 F C 0.411 176.254 175.800 0.071 0.000 1.146 96 F CA -1.109 56.922 58.000 0.051 0.000 1.428 96 F CB -0.806 38.218 39.000 0.040 0.000 1.115 96 F HN 0.032 nan 8.300 nan 0.000 0.583 97 L N 1.415 122.495 121.223 -0.239 0.000 2.436 97 L HA 0.186 8.876 4.340 7.250 0.000 0.265 97 L C 0.787 177.701 176.870 0.072 0.000 1.168 97 L CA -0.466 54.349 54.840 -0.041 0.000 0.815 97 L CB 0.463 42.429 42.059 -0.156 0.000 1.109 97 L HN 0.185 nan 8.230 nan 0.000 0.462 98 Q N 2.221 122.103 119.800 0.136 0.000 2.395 98 Q HA 0.113 8.803 4.340 7.250 0.000 0.271 98 Q C -1.077 175.005 176.000 0.137 0.000 1.026 98 Q CA 0.394 56.291 55.803 0.157 0.000 0.900 98 Q CB 0.688 29.566 28.738 0.234 0.000 1.266 98 Q HN 0.447 nan 8.270 nan 0.000 0.430 99 K N 1.443 121.840 120.400 -0.005 0.000 2.318 99 K HA 0.790 9.460 4.320 7.250 0.000 0.249 99 K C -0.638 175.660 176.600 -0.504 0.000 0.942 99 K CA -0.641 55.504 56.287 -0.237 0.000 0.808 99 K CB 2.159 34.607 32.500 -0.086 0.000 1.189 99 K HN 0.837 nan 8.250 nan 0.000 0.428 100 G N 0.975 109.134 108.800 -1.069 0.000 2.489 100 G HA2 0.271 8.582 3.960 7.250 0.000 0.305 100 G HA3 0.271 8.582 3.960 7.250 0.000 0.305 100 G C -1.828 172.803 174.900 -0.449 0.000 1.311 100 G CA -0.707 43.992 45.100 -0.668 0.000 0.813 100 G HN 0.495 nan 8.290 nan 0.000 0.480 101 N N 0.274 118.961 118.700 -0.023 0.000 2.533 101 N HA 0.520 9.610 4.740 7.250 0.000 0.289 101 N C -1.931 173.713 175.510 0.224 0.000 1.103 101 N CA -0.481 52.639 53.050 0.117 0.000 0.877 101 N CB 2.023 40.547 38.487 0.061 0.000 1.419 101 N HN 0.348 nan 8.380 nan 0.000 0.517 102 D N 0.396 120.979 120.400 0.306 0.000 2.433 102 D HA 0.260 9.250 4.640 7.250 0.000 0.236 102 D C -0.783 175.643 176.300 0.209 0.000 1.026 102 D CA -0.386 53.768 54.000 0.256 0.000 0.884 102 D CB 1.365 42.380 40.800 0.358 0.000 1.384 102 D HN 0.326 nan 8.370 nan 0.000 0.477 103 D N 0.315 120.779 120.400 0.107 0.000 2.443 103 D HA 0.056 9.046 4.640 7.250 0.000 0.239 103 D C -0.226 176.165 176.300 0.151 0.000 1.136 103 D CA 0.684 54.748 54.000 0.106 0.000 0.879 103 D CB 0.349 41.050 40.800 -0.165 0.000 1.195 103 D HN 0.321 nan 8.370 nan 0.000 0.443 104 H N 1.895 121.154 119.070 0.315 0.000 2.991 104 H HA 0.269 9.167 4.556 7.237 0.000 0.304 104 H C -1.300 174.388 175.328 0.600 0.000 1.040 104 H CA -0.785 55.504 56.048 0.403 0.000 1.410 104 H CB 0.313 30.421 29.762 0.577 0.000 1.529 104 H HN 0.210 nan 8.280 nan 0.000 0.509 105 W N 5.456 126.779 121.300 0.038 0.000 2.520 105 W HA 0.376 9.393 4.660 7.262 0.000 0.323 105 W C -0.767 175.680 176.519 -0.120 0.000 1.062 105 W CA -1.335 56.025 57.345 0.025 0.000 1.215 105 W CB 0.606 30.120 29.460 0.089 0.000 1.340 105 W HN 0.459 nan 8.180 nan 0.000 0.516 106 I N 5.051 125.603 120.570 -0.030 0.000 2.287 106 I HA 0.052 8.572 4.170 7.250 0.000 0.290 106 I C 1.292 177.333 176.117 -0.126 0.000 1.069 106 I CA -0.043 61.111 61.300 -0.243 0.000 1.237 106 I CB 0.350 37.891 38.000 -0.765 0.000 1.418 106 I HN 0.280 nan 8.210 nan 0.000 0.481 107 I N 2.836 123.398 120.570 -0.014 0.000 2.252 107 I HA -0.059 8.461 4.170 7.250 0.000 0.245 107 I C 0.707 176.809 176.117 -0.025 0.000 1.102 107 I CA 1.405 62.702 61.300 -0.005 0.000 1.385 107 I CB -0.673 37.326 38.000 -0.002 0.000 1.064 107 I HN 0.561 nan 8.210 nan 0.000 0.414 108 D N -1.321 119.070 120.400 -0.016 0.000 2.663 108 D HA 0.415 9.405 4.640 7.250 0.000 0.233 108 D C -1.005 175.237 176.300 -0.097 0.000 1.240 108 D CA -0.143 53.855 54.000 -0.002 0.000 0.774 108 D CB 2.103 42.973 40.800 0.117 0.000 1.443 108 D HN -0.038 nan 8.370 nan 0.000 0.441 109 T N 0.290 114.670 114.554 -0.290 0.000 2.893 109 T HA 0.359 9.059 4.350 7.250 0.000 0.337 109 T C -1.234 173.042 174.700 -0.707 0.000 1.587 109 T CA -0.454 61.268 62.100 -0.630 0.000 1.066 109 T CB 1.057 69.683 68.868 -0.402 0.000 1.414 109 T HN 0.399 nan 8.240 nan 0.000 0.488 110 D N 1.340 121.268 120.400 -0.787 0.000 2.433 110 D HA 0.117 9.107 4.640 7.250 0.000 0.211 110 D C 0.767 177.073 176.300 0.010 0.000 1.114 110 D CA -0.019 53.815 54.000 -0.276 0.000 0.837 110 D CB -0.287 40.467 40.800 -0.077 0.000 0.984 110 D HN 0.693 nan 8.370 nan 0.000 0.505 111 Y N 0.223 120.596 120.300 0.121 0.000 3.681 111 Y HA -0.323 8.577 4.550 7.250 0.000 0.406 111 Y C 1.139 177.120 175.900 0.136 0.000 1.163 111 Y CA 1.619 59.866 58.100 0.245 0.000 2.338 111 Y CB -1.644 36.889 38.460 0.122 0.000 0.885 111 Y HN 0.172 nan 8.280 nan 0.000 0.491 112 D N -1.082 119.448 120.400 0.217 0.000 2.355 112 D HA 0.090 9.080 4.640 7.250 0.000 0.206 112 D C 1.941 178.302 176.300 0.102 0.000 1.010 112 D CA 1.670 55.728 54.000 0.097 0.000 0.875 112 D CB 0.093 40.956 40.800 0.105 0.000 0.966 112 D HN 0.684 nan 8.370 nan 0.000 0.512 113 T N -2.618 112.075 114.554 0.233 0.000 3.250 113 T HA 0.106 8.806 4.350 7.250 0.000 0.265 113 T C 0.361 175.457 174.700 0.661 0.000 0.973 113 T CA -0.273 62.052 62.100 0.374 0.000 1.040 113 T CB 0.293 69.398 68.868 0.395 0.000 1.167 113 T HN 0.137 nan 8.240 nan 0.000 0.471 114 Y N 1.020 121.619 120.300 0.498 0.000 2.609 114 Y HA 0.899 9.799 4.550 7.249 0.000 0.342 114 Y C -1.145 174.924 175.900 0.283 0.000 1.058 114 Y CA -1.911 56.496 58.100 0.512 0.000 1.055 114 Y CB 1.357 39.892 38.460 0.125 0.000 1.292 114 Y HN 0.405 nan 8.280 nan 0.000 0.476 115 A N 1.253 124.205 122.820 0.219 0.000 2.520 115 A HA 0.725 9.396 4.320 7.250 0.000 0.298 115 A C -2.198 175.529 177.584 0.239 0.000 1.051 115 A CA -0.774 51.258 52.037 -0.010 0.000 0.690 115 A CB 1.591 20.384 19.000 -0.345 0.000 1.281 115 A HN 0.811 nan 8.150 nan 0.000 0.402 116 V N 3.137 123.159 119.914 0.181 0.000 2.409 116 V HA 0.525 8.995 4.120 7.250 0.000 0.291 116 V C -0.114 176.067 176.094 0.144 0.000 1.020 116 V CA -0.481 61.921 62.300 0.170 0.000 0.848 116 V CB 1.427 33.321 31.823 0.118 0.000 0.990 116 V HN 0.927 nan 8.190 nan 0.000 0.430 117 Q N 3.968 123.892 119.800 0.206 0.000 2.297 117 Q HA 0.529 9.220 4.340 7.250 0.000 0.268 117 Q C -2.179 173.925 176.000 0.174 0.000 1.045 117 Q CA -0.587 55.309 55.803 0.155 0.000 0.861 117 Q CB 2.799 31.688 28.738 0.251 0.000 1.344 117 Q HN 0.720 nan 8.270 nan 0.000 0.452 118 Y N 0.037 120.284 120.300 -0.087 0.000 2.544 118 Y HA 0.493 9.403 4.550 7.266 0.000 0.342 118 Y C -1.617 174.041 175.900 -0.402 0.000 1.062 118 Y CA -0.419 57.567 58.100 -0.191 0.000 1.023 118 Y CB 2.283 40.685 38.460 -0.096 0.000 1.308 118 Y HN 0.588 nan 8.280 nan 0.000 0.457 119 S N 4.107 119.059 115.700 -1.248 0.000 2.649 119 S HA 0.421 9.241 4.470 7.250 0.000 0.274 119 S C -1.900 171.929 174.600 -1.286 0.000 1.176 119 S CA -0.540 56.944 58.200 -1.193 0.000 0.988 119 S CB 0.594 63.043 63.200 -1.251 0.000 1.071 119 S HN 0.894 nan 8.310 nan 0.000 0.478 120 c N 6.471 124.518 118.600 -0.921 0.000 2.264 120 c HA 0.576 9.496 4.570 7.250 0.000 0.324 120 c C 1.460 175.358 174.090 -0.320 0.000 1.267 120 c CA -0.463 55.542 56.329 -0.541 0.000 1.618 120 c CB -0.519 41.824 42.510 -0.278 0.000 2.278 120 c HN 1.122 nan 8.230 nan 0.000 0.499 121 R N 2.441 122.810 120.500 -0.218 0.000 2.173 121 R HA 0.200 8.890 4.340 7.250 0.000 0.208 121 R C -0.363 175.902 176.300 -0.059 0.000 1.035 121 R CA 0.552 56.594 56.100 -0.095 0.000 1.004 121 R CB 0.151 30.434 30.300 -0.029 0.000 0.917 121 R HN 0.575 nan 8.270 nan 0.000 0.462 122 L N 0.884 122.065 121.223 -0.071 0.000 2.516 122 L HA 0.272 8.963 4.340 7.250 0.000 0.267 122 L C -1.472 175.374 176.870 -0.040 0.000 0.957 122 L CA -0.416 54.399 54.840 -0.042 0.000 0.860 122 L CB 2.170 44.210 42.059 -0.031 0.000 1.265 122 L HN -0.113 nan 8.230 nan 0.000 0.403 123 Q N 2.783 122.566 119.800 -0.027 0.000 2.226 123 Q HA 0.476 9.166 4.340 7.250 0.000 0.256 123 Q C -0.600 175.391 176.000 -0.015 0.000 0.962 123 Q CA -0.889 54.901 55.803 -0.021 0.000 0.887 123 Q CB 1.463 30.191 28.738 -0.016 0.000 1.282 123 Q HN 0.596 nan 8.270 nan 0.000 0.449 124 N N 0.833 119.525 118.700 -0.014 0.000 2.381 124 N HA 0.087 9.178 4.740 7.250 0.000 0.254 124 N C 0.925 176.429 175.510 -0.011 0.000 1.264 124 N CA 0.063 53.106 53.050 -0.011 0.000 0.942 124 N CB 0.691 39.172 38.487 -0.010 0.000 1.190 124 N HN 0.475 nan 8.380 nan 0.000 0.495 125 L N 0.155 121.372 121.223 -0.009 0.000 2.191 125 L HA -0.166 8.524 4.340 7.250 0.000 0.212 125 L C 1.471 178.335 176.870 -0.011 0.000 1.103 125 L CA 1.125 55.960 54.840 -0.008 0.000 0.769 125 L CB -0.500 41.555 42.059 -0.006 0.000 0.908 125 L HN 0.562 nan 8.230 nan 0.000 0.438 126 D N -0.290 120.102 120.400 -0.013 0.000 2.336 126 D HA 0.045 9.035 4.640 7.250 0.000 0.229 126 D C 1.598 177.883 176.300 -0.026 0.000 1.061 126 D CA 0.702 54.692 54.000 -0.017 0.000 0.875 126 D CB 0.071 40.862 40.800 -0.014 0.000 0.904 126 D HN 0.286 nan 8.370 nan 0.000 0.525 127 G N -0.021 108.763 108.800 -0.027 0.000 2.225 127 G HA2 -0.298 8.012 3.960 7.250 0.000 0.254 127 G HA3 -0.298 8.012 3.960 7.250 0.000 0.254 127 G C 0.591 175.454 174.900 -0.062 0.000 0.988 127 G CA 0.629 45.704 45.100 -0.042 0.000 0.625 127 G HN 0.809 nan 8.290 nan 0.000 0.527 128 T N -1.992 112.534 114.554 -0.047 0.000 2.828 128 T HA 0.478 9.178 4.350 7.250 0.000 0.290 128 T C 0.742 175.437 174.700 -0.008 0.000 1.019 128 T CA 0.043 62.121 62.100 -0.036 0.000 1.031 128 T CB 1.880 70.742 68.868 -0.009 0.000 1.001 128 T HN 1.018 nan 8.240 nan 0.000 0.531 129 c N 1.637 120.259 118.600 0.036 0.000 2.347 129 c HA 0.718 9.638 4.570 7.250 0.000 0.353 129 c C 1.612 175.709 174.090 0.011 0.000 1.273 129 c CA 0.002 56.353 56.329 0.037 0.000 1.861 129 c CB -0.933 41.648 42.510 0.120 0.000 2.420 129 c HN 1.053 nan 8.230 nan 0.000 0.542 130 A N 3.286 126.096 122.820 -0.016 0.000 2.030 130 A HA 0.196 8.866 4.320 7.250 0.000 0.215 130 A C 0.440 177.998 177.584 -0.044 0.000 1.164 130 A CA 0.914 52.937 52.037 -0.024 0.000 0.697 130 A CB -0.045 18.942 19.000 -0.022 0.000 0.827 130 A HN 0.845 nan 8.150 nan 0.000 0.457 131 D N -0.338 120.022 120.400 -0.066 0.000 2.479 131 D HA 0.467 9.457 4.640 7.250 0.000 0.246 131 D C -0.783 175.423 176.300 -0.155 0.000 1.336 131 D CA 0.129 54.072 54.000 -0.096 0.000 0.967 131 D CB 1.317 42.071 40.800 -0.076 0.000 1.275 131 D HN 0.200 nan 8.370 nan 0.000 0.577 132 S N 1.975 117.556 115.700 -0.198 0.000 2.632 132 S HA 0.865 9.685 4.470 7.250 0.000 0.289 132 S C -0.920 173.485 174.600 -0.325 0.000 1.115 132 S CA -0.850 57.134 58.200 -0.359 0.000 0.889 132 S CB 1.457 64.455 63.200 -0.336 0.000 1.116 132 S HN 0.446 nan 8.310 nan 0.000 0.486 133 Y N -1.368 118.617 120.300 -0.526 0.000 2.581 133 Y HA 0.869 9.762 4.550 7.238 0.000 0.345 133 Y C -0.617 175.032 175.900 -0.418 0.000 1.036 133 Y CA -0.936 56.853 58.100 -0.518 0.000 1.042 133 Y CB 1.569 39.658 38.460 -0.619 0.000 1.289 133 Y HN 0.860 nan 8.280 nan 0.000 0.471 134 S N 2.282 117.865 115.700 -0.196 0.000 2.566 134 S HA 0.704 9.524 4.470 7.250 0.000 0.273 134 S C -2.121 172.435 174.600 -0.074 0.000 1.157 134 S CA -0.535 57.632 58.200 -0.056 0.000 0.938 134 S CB 0.440 63.686 63.200 0.076 0.000 1.087 134 S HN 0.562 nan 8.310 nan 0.000 0.474 135 F N 2.681 122.722 119.950 0.151 0.000 2.492 135 F HA 0.662 9.525 4.527 7.227 0.000 0.327 135 F C -0.007 175.731 175.800 -0.104 0.000 1.079 135 F CA -0.677 57.287 58.000 -0.060 0.000 0.967 135 F CB 2.114 40.837 39.000 -0.460 0.000 1.169 135 F HN 0.319 nan 8.300 nan 0.000 0.472 136 V N 4.041 124.010 119.914 0.093 0.000 2.384 136 V HA 0.395 8.865 4.120 7.250 0.000 0.287 136 V C -0.717 175.433 176.094 0.093 0.000 1.020 136 V CA -0.749 61.632 62.300 0.134 0.000 0.850 136 V CB 1.017 32.955 31.823 0.190 0.000 0.987 136 V HN 0.459 nan 8.190 nan 0.000 0.436 137 F N 2.650 122.827 119.950 0.379 0.000 2.507 137 F HA 0.856 9.727 4.527 7.239 0.000 0.327 137 F C 0.467 176.637 175.800 0.617 0.000 1.068 137 F CA -0.599 57.636 58.000 0.392 0.000 0.965 137 F CB 1.935 41.030 39.000 0.159 0.000 1.192 137 F HN 0.537 nan 8.300 nan 0.000 0.476 138 A N 2.026 125.325 122.820 0.798 0.000 2.401 138 A HA 0.671 9.341 4.320 7.250 0.000 0.310 138 A C 0.624 178.542 177.584 0.556 0.000 1.075 138 A CA -0.735 51.685 52.037 0.640 0.000 0.746 138 A CB 1.556 20.578 19.000 0.035 0.000 1.277 138 A HN 0.720 nan 8.150 nan 0.000 0.425 139 R N 0.417 121.072 120.500 0.260 0.000 2.119 139 R HA 0.012 8.703 4.340 7.250 0.000 0.222 139 R C -0.331 176.001 176.300 0.054 0.000 1.088 139 R CA 0.797 56.838 56.100 -0.099 0.000 0.984 139 R CB -0.003 30.146 30.300 -0.252 0.000 0.884 139 R HN 0.782 nan 8.270 nan 0.000 0.447 140 D N 1.163 121.578 120.400 0.025 0.000 2.329 140 D HA 0.111 9.101 4.640 7.250 0.000 0.232 140 D C -1.670 174.444 176.300 -0.311 0.000 1.088 140 D CA -2.286 51.640 54.000 -0.124 0.000 0.835 140 D CB 1.907 42.685 40.800 -0.038 0.000 1.078 140 D HN -0.098 nan 8.370 nan 0.000 0.495 141 P HA -0.141 nan 4.420 nan 0.000 0.223 141 P C 0.539 177.501 177.300 -0.563 0.000 1.144 141 P CA 1.166 63.674 63.100 -0.986 0.000 0.783 141 P CB 0.075 30.960 31.700 -1.358 0.000 0.771 142 H N -1.278 117.633 119.070 -0.266 0.000 2.548 142 H HA 0.266 9.173 4.556 7.251 0.000 0.268 142 H C 1.460 176.690 175.328 -0.163 0.000 0.975 142 H CA 0.296 56.242 56.048 -0.170 0.000 1.195 142 H CB -0.067 29.626 29.762 -0.114 0.000 1.397 142 H HN 0.228 nan 8.280 nan 0.000 0.572 143 G N 0.362 109.070 108.800 -0.154 0.000 2.582 143 G HA2 -0.184 8.127 3.960 7.250 0.000 0.222 143 G HA3 -0.184 8.127 3.960 7.250 0.000 0.222 143 G C -0.789 173.980 174.900 -0.219 0.000 1.311 143 G CA -0.431 44.459 45.100 -0.350 0.000 0.915 143 G HN 0.216 nan 8.290 nan 0.000 0.528 144 F N 0.223 120.226 119.950 0.089 0.000 2.497 144 F HA 0.871 9.746 4.527 7.248 0.000 0.331 144 F C 0.866 176.692 175.800 0.044 0.000 1.060 144 F CA -1.303 56.742 58.000 0.075 0.000 0.989 144 F CB 0.750 39.805 39.000 0.092 0.000 1.245 144 F HN 1.075 nan 8.300 nan 0.000 0.486 145 S N -0.182 115.684 115.700 0.275 0.000 2.600 145 S HA 0.300 9.120 4.470 7.250 0.000 0.265 145 S C -2.073 172.588 174.600 0.101 0.000 1.325 145 S CA -0.784 57.500 58.200 0.141 0.000 1.002 145 S CB 0.890 64.149 63.200 0.098 0.000 0.921 145 S HN 0.499 nan 8.310 nan 0.000 0.554 146 P HA -0.060 nan 4.420 nan 0.000 0.218 146 P C 1.416 178.706 177.300 -0.017 0.000 1.148 146 P CA 0.945 64.060 63.100 0.024 0.000 0.822 146 P CB 0.065 31.775 31.700 0.017 0.000 0.784 147 E N -0.572 119.619 120.200 -0.015 0.000 2.106 147 E HA -0.088 8.612 4.350 7.250 0.000 0.192 147 E C 1.933 178.467 176.600 -0.111 0.000 0.984 147 E CA 1.014 57.387 56.400 -0.045 0.000 0.806 147 E CB -0.467 29.221 29.700 -0.020 0.000 0.750 147 E HN 0.091 nan 8.360 nan 0.000 0.458 148 V N 1.016 120.852 119.914 -0.130 0.000 2.548 148 V HA -0.218 8.252 4.120 7.250 0.000 0.249 148 V C 2.335 178.133 176.094 -0.493 0.000 1.055 148 V CA 1.320 63.420 62.300 -0.332 0.000 1.065 148 V CB -0.353 31.296 31.823 -0.291 0.000 0.681 148 V HN 0.217 nan 8.190 nan 0.000 0.462 149 Q N -0.071 119.555 119.800 -0.289 0.000 2.112 149 Q HA -0.264 8.427 4.340 7.250 0.000 0.206 149 Q C 2.319 178.187 176.000 -0.220 0.000 0.987 149 Q CA 1.896 57.574 55.803 -0.209 0.000 0.858 149 Q CB -0.167 28.551 28.738 -0.034 0.000 0.905 149 Q HN 0.596 nan 8.270 nan 0.000 0.420 150 K N -0.015 120.278 120.400 -0.179 0.000 2.097 150 K HA -0.125 8.546 4.320 7.250 0.000 0.206 150 K C 1.953 178.433 176.600 -0.200 0.000 1.049 150 K CA 1.066 57.261 56.287 -0.152 0.000 0.933 150 K CB -0.065 32.372 32.500 -0.106 0.000 0.717 150 K HN 0.212 nan 8.250 nan 0.000 0.442 151 I N 0.492 120.889 120.570 -0.288 0.000 2.286 151 I HA -0.244 8.277 4.170 7.250 0.000 0.245 151 I C 2.148 178.046 176.117 -0.365 0.000 1.104 151 I CA 0.846 61.952 61.300 -0.324 0.000 1.397 151 I CB -0.083 37.647 38.000 -0.449 0.000 1.072 151 I HN -0.091 nan 8.210 nan 0.000 0.417 152 V N 0.986 120.609 119.914 -0.485 0.000 2.295 152 V HA -0.297 8.173 4.120 7.250 0.000 0.246 152 V C 2.633 178.553 176.094 -0.290 0.000 1.049 152 V CA 2.022 64.073 62.300 -0.415 0.000 1.024 152 V CB -0.846 30.679 31.823 -0.497 0.000 0.648 152 V HN 0.453 nan 8.190 nan 0.000 0.447 153 R N 0.060 120.413 120.500 -0.244 0.000 2.091 153 R HA -0.254 8.436 4.340 7.250 0.000 0.238 153 R C 2.364 178.576 176.300 -0.147 0.000 1.136 153 R CA 2.275 58.267 56.100 -0.180 0.000 0.959 153 R CB -0.359 29.863 30.300 -0.129 0.000 0.856 153 R HN 0.643 nan 8.270 nan 0.000 0.437 154 Q N -0.161 119.554 119.800 -0.142 0.000 2.079 154 Q HA -0.143 8.547 4.340 7.250 0.000 0.200 154 Q C 1.934 177.868 176.000 -0.110 0.000 0.974 154 Q CA 1.147 56.886 55.803 -0.107 0.000 0.840 154 Q CB 0.099 28.782 28.738 -0.092 0.000 0.898 154 Q HN 0.255 nan 8.270 nan 0.000 0.430 155 R N 0.414 120.833 120.500 -0.135 0.000 2.092 155 R HA -0.111 8.580 4.340 7.250 0.000 0.231 155 R C 2.134 178.351 176.300 -0.139 0.000 1.119 155 R CA 1.302 57.326 56.100 -0.127 0.000 0.970 155 R CB -0.598 29.639 30.300 -0.106 0.000 0.864 155 R HN 0.489 nan 8.270 nan 0.000 0.440 156 Q N 0.567 120.275 119.800 -0.154 0.000 2.096 156 Q HA -0.160 8.531 4.340 7.250 0.000 0.204 156 Q C 1.954 177.932 176.000 -0.037 0.000 0.982 156 Q CA 1.484 57.231 55.803 -0.093 0.000 0.850 156 Q CB -0.064 28.541 28.738 -0.221 0.000 0.901 156 Q HN 0.468 nan 8.270 nan 0.000 0.422 157 E N 0.588 120.753 120.200 -0.059 0.000 2.110 157 E HA -0.191 8.509 4.350 7.250 0.000 0.193 157 E C 1.708 178.277 176.600 -0.053 0.000 0.988 157 E CA 0.932 57.310 56.400 -0.036 0.000 0.804 157 E CB 0.092 29.770 29.700 -0.036 0.000 0.745 157 E HN 0.381 nan 8.360 nan 0.000 0.458 158 E N 0.219 120.362 120.200 -0.095 0.000 2.268 158 E HA -0.119 8.582 4.350 7.250 0.000 0.195 158 E C 1.657 178.095 176.600 -0.269 0.000 0.995 158 E CA 0.503 56.833 56.400 -0.117 0.000 0.836 158 E CB 0.104 29.735 29.700 -0.115 0.000 0.763 158 E HN 0.261 nan 8.360 nan 0.000 0.491 159 L N -0.402 120.580 121.223 -0.401 0.000 2.592 159 L HA 0.079 8.769 4.340 7.250 0.000 0.227 159 L C 0.230 176.956 176.870 -0.241 0.000 1.127 159 L CA -0.297 54.067 54.840 -0.794 0.000 0.884 159 L CB 0.152 41.861 42.059 -0.583 0.000 1.065 159 L HN 0.241 nan 8.230 nan 0.000 0.457 160 c N -0.094 118.476 118.600 -0.050 0.000 4.549 160 c HA -0.152 8.768 4.570 7.250 0.000 0.290 160 c C 1.190 175.313 174.090 0.054 0.000 1.328 160 c CA 0.052 56.413 56.329 0.052 0.000 2.002 160 c CB -2.839 39.751 42.510 0.134 0.000 1.238 160 c HN 0.502 nan 8.230 nan 0.000 0.780 161 L N -0.649 120.609 121.223 0.059 0.000 3.069 161 L HA 0.378 9.068 4.340 7.250 0.000 0.271 161 L C 1.399 178.376 176.870 0.179 0.000 1.201 161 L CA 0.434 55.336 54.840 0.103 0.000 1.015 161 L CB -0.004 42.132 42.059 0.128 0.000 1.371 161 L HN 0.491 nan 8.230 nan 0.000 0.574 162 A N 0.794 123.681 122.820 0.111 0.000 2.567 162 A HA 0.195 8.865 4.320 7.250 0.000 0.240 162 A C 1.055 178.696 177.584 0.094 0.000 1.053 162 A CA 0.369 52.462 52.037 0.093 0.000 0.755 162 A CB -0.174 18.849 19.000 0.037 0.000 0.978 162 A HN 0.670 nan 8.150 nan 0.000 0.507 163 R N 0.372 120.940 120.500 0.113 0.000 3.954 163 R HA -0.215 8.475 4.340 7.250 0.000 0.422 163 R C 0.663 177.016 176.300 0.088 0.000 1.091 163 R CA 1.787 57.940 56.100 0.088 0.000 1.168 163 R CB -1.730 28.597 30.300 0.046 0.000 1.752 163 R HN 0.893 nan 8.270 nan 0.000 0.547 164 Q N -0.560 119.308 119.800 0.113 0.000 2.282 164 Q HA 0.136 8.826 4.340 7.250 0.000 0.206 164 Q C -0.399 175.562 176.000 -0.064 0.000 0.878 164 Q CA 0.267 56.065 55.803 -0.008 0.000 0.944 164 Q CB 0.445 29.129 28.738 -0.090 0.000 1.100 164 Q HN 0.275 nan 8.270 nan 0.000 0.509 165 Y N 1.469 121.756 120.300 -0.022 0.000 2.335 165 Y HA 0.317 9.219 4.550 7.253 0.000 0.323 165 Y C 0.521 176.415 175.900 -0.011 0.000 1.224 165 Y CA -0.770 57.317 58.100 -0.023 0.000 1.241 165 Y CB 0.792 39.247 38.460 -0.009 0.000 1.235 165 Y HN -0.035 nan 8.280 nan 0.000 0.492 166 R N 1.509 122.093 120.500 0.140 0.000 2.854 166 R HA 0.596 9.286 4.340 7.250 0.000 0.271 166 R C -1.383 174.979 176.300 0.103 0.000 0.994 166 R CA -0.935 55.220 56.100 0.092 0.000 0.945 166 R CB 1.357 31.681 30.300 0.040 0.000 1.194 166 R HN 0.483 nan 8.270 nan 0.000 0.476 167 I N 2.542 123.161 120.570 0.082 0.000 2.692 167 I HA 0.077 8.597 4.170 7.250 0.000 0.284 167 I C 0.431 176.584 176.117 0.060 0.000 1.159 167 I CA -0.069 61.278 61.300 0.079 0.000 1.423 167 I CB 0.564 38.601 38.000 0.062 0.000 1.380 167 I HN 0.587 nan 8.210 nan 0.000 0.580 168 I N 5.733 126.346 120.570 0.072 0.000 2.354 168 I HA 0.159 8.679 4.170 7.250 0.000 0.292 168 I C 0.553 176.638 176.117 -0.054 0.000 0.989 168 I CA -0.435 60.872 61.300 0.011 0.000 1.188 168 I CB 1.820 39.856 38.000 0.060 0.000 1.342 168 I HN 0.586 nan 8.210 nan 0.000 0.457 169 T N 2.350 116.833 114.554 -0.118 0.000 2.927 169 T HA 0.446 9.146 4.350 7.250 0.000 0.281 169 T C -0.360 174.148 174.700 -0.319 0.000 0.998 169 T CA -0.655 61.389 62.100 -0.094 0.000 1.019 169 T CB 1.395 70.251 68.868 -0.020 0.000 1.061 169 T HN 0.433 nan 8.240 nan 0.000 0.518 170 H N 2.443 121.545 119.070 0.053 0.000 2.800 170 H HA 0.357 9.263 4.556 7.250 0.000 0.322 170 H C -0.456 174.904 175.328 0.052 0.000 0.979 170 H CA -0.697 55.389 56.048 0.064 0.000 1.277 170 H CB 1.108 30.908 29.762 0.063 0.000 1.484 170 H HN 0.854 nan 8.280 nan 0.000 0.512 171 N N 0.712 119.493 118.700 0.135 0.000 2.475 171 N HA 0.137 9.227 4.740 7.250 0.000 0.272 171 N C 1.063 176.643 175.510 0.118 0.000 1.482 171 N CA -0.002 53.113 53.050 0.108 0.000 0.863 171 N CB 0.795 39.330 38.487 0.079 0.000 1.400 171 N HN 0.737 nan 8.380 nan 0.000 0.489 172 G N 0.046 108.922 108.800 0.128 0.000 2.187 172 G HA2 -0.458 7.852 3.960 7.250 0.000 0.261 172 G HA3 -0.458 7.852 3.960 7.250 0.000 0.261 172 G C 0.566 175.524 174.900 0.097 0.000 1.000 172 G CA 0.809 45.970 45.100 0.101 0.000 0.718 172 G HN 0.496 nan 8.290 nan 0.000 0.519 173 Y N -0.112 120.197 120.300 0.016 0.000 2.207 173 Y HA -0.090 8.810 4.550 7.249 0.000 0.287 173 Y C 2.421 178.319 175.900 -0.003 0.000 1.156 173 Y CA 2.130 60.227 58.100 -0.004 0.000 1.182 173 Y CB 0.047 38.497 38.460 -0.017 0.000 0.979 173 Y HN 0.391 nan 8.280 nan 0.000 0.521 174 c N 2.036 120.716 118.600 0.133 0.000 2.404 174 c HA 0.286 9.207 4.570 7.250 0.000 0.325 174 c C -0.256 173.851 174.090 0.028 0.000 1.363 174 c CA -0.903 55.467 56.329 0.068 0.000 1.775 174 c CB -1.858 40.723 42.510 0.118 0.000 2.254 174 c HN 0.291 nan 8.230 nan 0.000 0.568 175 D N 0.000 120.401 120.400 0.001 0.000 6.856 175 D HA 0.000 8.990 4.640 7.250 0.000 0.175 175 D CA 0.000 54.000 54.000 0.001 0.000 0.868 175 D CB 0.000 40.812 40.800 0.020 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683