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 2v2u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKITFFEDRS FQGRCYEcSS DcPNLQTYFS RCNSVRVDSG CWMLYERPNY DATA SEQUENCE QGHQYFLRRG EYPDYQQWMG FSDSIRSCRL IPHAGSHRMR LYEKEDHKGV DATA SEQUENCE MMELSEDCSC IQDRFHLSEV RSLQVLEGCW VLYEMPNYRG RQYLLRPQEY DATA SEQUENCE RRFQDWGSVD AKAGSLRRVV DLY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.361 3.960 0.669 0.000 0.244 1 G C 0.000 175.134 174.900 0.389 0.000 0.946 1 G CA 0.000 45.199 45.100 0.164 0.000 0.502 2 K N 0.909 121.559 120.400 0.417 0.000 2.541 2 K HA 0.701 5.422 4.320 0.669 0.000 0.250 2 K C -1.502 175.071 176.600 -0.045 0.000 0.950 2 K CA -0.768 55.636 56.287 0.195 0.000 0.805 2 K CB 1.915 34.450 32.500 0.059 0.000 1.166 2 K HN 0.529 nan 8.250 nan 0.000 0.430 3 I N 2.500 122.797 120.570 -0.455 0.000 2.608 3 I HA 0.465 5.036 4.170 0.669 0.000 0.295 3 I C -1.327 174.309 176.117 -0.802 0.000 1.049 3 I CA -0.450 60.324 61.300 -0.877 0.000 1.063 3 I CB 2.511 39.445 38.000 -1.778 0.000 1.248 3 I HN 0.591 nan 8.210 nan 0.000 0.424 4 T N 6.629 120.730 114.554 -0.754 0.000 2.840 4 T HA 0.511 5.263 4.350 0.669 0.000 0.287 4 T C -0.834 173.407 174.700 -0.764 0.000 0.991 4 T CA -0.221 61.478 62.100 -0.669 0.000 0.964 4 T CB 0.650 69.254 68.868 -0.440 0.000 0.954 4 T HN 0.201 nan 8.240 nan 0.000 0.438 5 F N 2.371 122.032 119.950 -0.482 0.000 2.399 5 F HA 0.718 6.484 4.527 2.065 0.000 0.334 5 F C -0.204 175.183 175.800 -0.687 0.000 1.097 5 F CA -1.105 56.601 58.000 -0.491 0.000 1.076 5 F CB 0.951 39.524 39.000 -0.710 0.000 1.162 5 F HN 0.434 nan 8.300 nan 0.000 0.495 6 F N 0.730 120.658 119.950 -0.037 0.000 2.540 6 F HA 0.330 5.288 4.527 0.718 0.000 0.317 6 F C 1.095 176.868 175.800 -0.045 0.000 1.104 6 F CA -0.831 57.160 58.000 -0.014 0.000 0.913 6 F CB 1.711 40.765 39.000 0.089 0.000 1.170 6 F HN 0.550 nan 8.300 nan 0.000 0.450 7 E N 0.517 120.799 120.200 0.136 0.000 2.153 7 E HA -0.106 4.645 4.350 0.669 0.000 0.194 7 E C -0.318 176.366 176.600 0.139 0.000 0.988 7 E CA 1.020 57.493 56.400 0.121 0.000 0.811 7 E CB 0.157 29.939 29.700 0.137 0.000 0.746 7 E HN 0.528 nan 8.360 nan 0.000 0.466 8 D N -0.282 120.199 120.400 0.136 0.000 2.340 8 D HA 0.243 5.284 4.640 0.669 0.000 0.243 8 D C 0.026 176.322 176.300 -0.006 0.000 0.988 8 D CA -0.530 53.508 54.000 0.063 0.000 0.959 8 D CB 1.070 41.894 40.800 0.042 0.000 1.226 8 D HN -0.142 nan 8.370 nan 0.000 0.509 9 R N -0.223 120.226 120.500 -0.084 0.000 2.784 9 R HA 0.147 4.888 4.340 0.669 0.000 0.266 9 R C 0.399 176.496 176.300 -0.338 0.000 1.044 9 R CA 0.154 56.126 56.100 -0.214 0.000 1.151 9 R CB 0.203 30.378 30.300 -0.209 0.000 1.037 9 R HN 0.397 nan 8.270 nan 0.000 0.478 10 S N 1.084 116.410 115.700 -0.625 0.000 3.698 10 S HA -0.165 4.706 4.470 0.669 0.000 0.338 10 S C -0.444 173.757 174.600 -0.664 0.000 1.089 10 S CA 0.906 58.658 58.200 -0.748 0.000 0.991 10 S CB -1.340 61.662 63.200 -0.330 0.000 0.909 10 S HN 0.642 nan 8.310 nan 0.000 0.485 11 F N -2.234 117.458 119.950 -0.430 0.000 3.039 11 F HA -0.176 4.741 4.527 0.651 0.000 0.287 11 F C 0.418 175.820 175.800 -0.664 0.000 0.956 11 F CA 0.834 58.170 58.000 -1.106 0.000 0.971 11 F CB -1.835 36.496 39.000 -1.116 0.000 0.943 11 F HN 0.420 nan 8.300 nan 0.000 0.766 12 Q N 0.242 119.942 119.800 -0.167 0.000 2.387 12 Q HA 0.798 5.539 4.340 0.669 0.000 0.273 12 Q C 0.447 176.549 176.000 0.170 0.000 1.089 12 Q CA 0.081 55.898 55.803 0.024 0.000 0.824 12 Q CB 2.369 31.091 28.738 -0.026 0.000 1.367 12 Q HN 0.919 nan 8.270 nan 0.000 0.443 13 G N 1.315 110.219 108.800 0.173 0.000 2.698 13 G HA2 -0.231 4.130 3.960 0.669 0.000 0.225 13 G HA3 -0.231 4.130 3.960 0.669 0.000 0.225 13 G C -0.955 174.071 174.900 0.210 0.000 1.345 13 G CA -0.405 44.798 45.100 0.170 0.000 0.871 13 G HN 0.717 nan 8.290 nan 0.000 0.540 14 R N -0.573 120.023 120.500 0.161 0.000 2.638 14 R HA 0.372 5.113 4.340 0.669 0.000 0.268 14 R C 0.900 177.261 176.300 0.102 0.000 1.006 14 R CA 1.083 57.270 56.100 0.144 0.000 1.088 14 R CB -0.478 29.913 30.300 0.153 0.000 0.950 14 R HN 1.534 nan 8.270 nan 0.000 0.419 15 C N 2.920 122.251 119.300 0.052 0.000 2.994 15 C HA 0.673 5.534 4.460 0.669 0.000 0.305 15 C C -1.577 173.432 174.990 0.031 0.000 1.251 15 C CA -1.242 57.685 59.018 -0.151 0.000 1.478 15 C CB 1.260 28.694 27.740 -0.510 0.000 1.922 15 C HN 0.839 nan 8.230 nan 0.000 0.472 16 Y N 0.872 121.080 120.300 -0.154 0.000 2.354 16 Y HA 0.574 5.447 4.550 0.537 0.000 0.330 16 Y C -0.413 175.450 175.900 -0.062 0.000 1.011 16 Y CA -0.300 57.797 58.100 -0.006 0.000 1.099 16 Y CB 1.411 40.016 38.460 0.241 0.000 1.179 16 Y HN 0.947 nan 8.280 nan 0.000 0.442 17 E N 5.429 125.245 120.200 -0.640 0.000 2.081 17 E HA 0.366 5.117 4.350 0.669 0.000 0.281 17 E C -1.296 174.861 176.600 -0.738 0.000 0.986 17 E CA -0.453 55.609 56.400 -0.564 0.000 0.796 17 E CB 0.509 29.980 29.700 -0.381 0.000 1.085 17 E HN 0.682 nan 8.360 nan 0.000 0.398 18 c N 4.558 122.903 118.600 -0.426 0.000 2.255 18 c HA 0.396 5.367 4.570 0.669 0.000 0.326 18 c C 1.117 175.192 174.090 -0.025 0.000 1.258 18 c CA -0.318 55.915 56.329 -0.159 0.000 1.676 18 c CB -0.373 42.302 42.510 0.276 0.000 2.314 18 c HN 0.814 nan 8.230 nan 0.000 0.509 19 S N 3.421 119.171 115.700 0.085 0.000 2.572 19 S HA 0.357 5.228 4.470 0.669 0.000 0.228 19 S C 0.318 175.109 174.600 0.318 0.000 0.963 19 S CA 0.216 58.535 58.200 0.199 0.000 0.939 19 S CB -0.505 62.738 63.200 0.073 0.000 0.804 19 S HN 1.318 nan 8.310 nan 0.000 0.480 20 S N -0.165 115.800 115.700 0.442 0.000 2.714 20 S HA 0.382 5.254 4.470 0.669 0.000 0.280 20 S C -2.107 172.747 174.600 0.423 0.000 1.200 20 S CA -0.984 57.412 58.200 0.326 0.000 0.900 20 S CB -0.270 63.044 63.200 0.190 0.000 1.235 20 S HN -0.016 nan 8.310 nan 0.000 0.512 21 D N 0.912 121.475 120.400 0.272 0.000 2.455 21 D HA 0.297 5.338 4.640 0.669 0.000 0.265 21 D C -0.594 175.929 176.300 0.370 0.000 1.284 21 D CA 0.436 54.630 54.000 0.324 0.000 0.944 21 D CB -0.348 40.588 40.800 0.226 0.000 1.121 21 D HN 0.645 nan 8.370 nan 0.000 0.525 22 c N 6.142 125.007 118.600 0.441 0.000 2.248 22 c HA 0.228 5.199 4.570 0.669 0.000 0.320 22 c C -1.163 173.071 174.090 0.241 0.000 1.065 22 c CA -1.337 55.190 56.329 0.331 0.000 1.558 22 c CB 0.617 43.336 42.510 0.348 0.000 1.787 22 c HN 0.563 nan 8.230 nan 0.000 0.426 23 P HA -0.071 nan 4.420 nan 0.000 0.223 23 P C 0.224 177.358 177.300 -0.277 0.000 1.151 23 P CA 1.421 64.339 63.100 -0.303 0.000 0.787 23 P CB 0.150 31.704 31.700 -0.242 0.000 0.788 24 N N -0.553 118.071 118.700 -0.127 0.000 2.607 24 N HA 0.181 5.323 4.740 0.669 0.000 0.271 24 N C 0.031 175.448 175.510 -0.156 0.000 1.142 24 N CA -0.242 52.711 53.050 -0.161 0.000 0.810 24 N CB 0.231 38.619 38.487 -0.164 0.000 1.306 24 N HN -0.222 nan 8.380 nan 0.000 0.536 25 L N 2.102 123.169 121.223 -0.260 0.000 2.567 25 L HA 0.133 4.874 4.340 0.669 0.000 0.225 25 L C 1.754 178.209 176.870 -0.693 0.000 1.119 25 L CA 0.322 54.896 54.840 -0.444 0.000 0.871 25 L CB 0.082 41.736 42.059 -0.674 0.000 1.036 25 L HN 0.540 nan 8.230 nan 0.000 0.459 26 Q N -0.194 119.300 119.800 -0.509 0.000 2.234 26 Q HA -0.178 4.563 4.340 0.669 0.000 0.206 26 Q C 2.039 177.771 176.000 -0.447 0.000 0.980 26 Q CA 1.975 57.512 55.803 -0.444 0.000 0.869 26 Q CB -0.412 28.154 28.738 -0.286 0.000 0.912 26 Q HN 0.566 nan 8.270 nan 0.000 0.436 27 T N -1.525 112.682 114.554 -0.579 0.000 2.929 27 T HA -0.149 4.602 4.350 0.669 0.000 0.271 27 T C 0.996 175.263 174.700 -0.722 0.000 1.085 27 T CA 1.168 62.839 62.100 -0.715 0.000 1.125 27 T CB -0.191 68.070 68.868 -1.012 0.000 0.874 27 T HN 0.342 nan 8.240 nan 0.000 0.494 28 Y N 0.925 120.973 120.300 -0.420 0.000 2.535 28 Y HA 0.458 5.387 4.550 0.632 0.000 0.266 28 Y C 0.482 176.359 175.900 -0.037 0.000 1.088 28 Y CA -1.699 56.205 58.100 -0.327 0.000 1.285 28 Y CB 0.530 38.538 38.460 -0.753 0.000 1.166 28 Y HN 0.383 nan 8.280 nan 0.000 0.525 29 F N -3.060 116.878 119.950 -0.020 0.000 2.713 29 F HA 0.528 4.269 4.527 -1.310 0.000 0.311 29 F C 0.423 176.211 175.800 -0.020 0.000 1.141 29 F CA -1.063 56.940 58.000 0.006 0.000 0.939 29 F CB 0.876 39.906 39.000 0.051 0.000 1.325 29 F HN -0.271 nan 8.300 nan 0.000 0.453 30 S N -0.390 115.452 115.700 0.236 0.000 2.540 30 S HA 0.419 5.290 4.470 0.669 0.000 0.222 30 S C 0.058 174.770 174.600 0.187 0.000 1.008 30 S CA 0.054 58.323 58.200 0.115 0.000 0.939 30 S CB -0.108 63.135 63.200 0.072 0.000 0.865 30 S HN 0.944 nan 8.310 nan 0.000 0.499 31 R N -1.014 119.687 120.500 0.334 0.000 2.692 31 R HA 0.741 5.482 4.340 0.669 0.000 0.269 31 R C -2.006 174.499 176.300 0.341 0.000 1.030 31 R CA -0.863 55.411 56.100 0.291 0.000 0.882 31 R CB 0.936 31.353 30.300 0.196 0.000 1.250 31 R HN 0.138 nan 8.270 nan 0.000 0.465 32 C N 2.133 121.612 119.300 0.298 0.000 2.442 32 C HA 0.527 5.388 4.460 0.669 0.000 0.335 32 C C -0.471 174.748 174.990 0.382 0.000 1.134 32 C CA -0.525 58.643 59.018 0.249 0.000 1.344 32 C CB 0.747 28.640 27.740 0.255 0.000 1.956 32 C HN 0.976 nan 8.230 nan 0.000 0.438 33 N N 1.984 120.867 118.700 0.305 0.000 2.184 33 N HA 0.135 5.276 4.740 0.669 0.000 0.206 33 N C -0.217 175.405 175.510 0.186 0.000 1.151 33 N CA 0.346 53.545 53.050 0.248 0.000 0.878 33 N CB 0.875 39.436 38.487 0.123 0.000 1.014 33 N HN 0.868 nan 8.380 nan 0.000 0.512 34 S N -0.794 115.110 115.700 0.340 0.000 2.547 34 S HA 0.606 5.477 4.470 0.669 0.000 0.270 34 S C -0.930 174.033 174.600 0.605 0.000 1.150 34 S CA -0.703 57.705 58.200 0.346 0.000 0.850 34 S CB 2.582 65.640 63.200 -0.237 0.000 1.118 34 S HN -0.201 nan 8.310 nan 0.000 0.461 35 V N 1.320 121.644 119.914 0.683 0.000 2.841 35 V HA 0.685 5.206 4.120 0.669 0.000 0.310 35 V C -0.576 175.833 176.094 0.525 0.000 1.090 35 V CA -0.723 61.815 62.300 0.396 0.000 0.930 35 V CB 2.205 33.929 31.823 -0.166 0.000 1.014 35 V HN 0.993 nan 8.190 nan 0.000 0.425 36 R N 2.934 123.586 120.500 0.254 0.000 2.393 36 R HA 0.723 5.464 4.340 0.669 0.000 0.315 36 R C -1.652 174.594 176.300 -0.089 0.000 0.952 36 R CA -0.364 55.771 56.100 0.059 0.000 0.842 36 R CB 1.769 32.003 30.300 -0.109 0.000 1.163 36 R HN 0.522 nan 8.270 nan 0.000 0.450 37 V N 5.506 125.407 119.914 -0.021 0.000 2.348 37 V HA 0.083 4.604 4.120 0.669 0.000 0.270 37 V C 0.580 176.667 176.094 -0.011 0.000 1.037 37 V CA -0.270 61.986 62.300 -0.072 0.000 0.872 37 V CB 1.300 33.138 31.823 0.025 0.000 1.002 37 V HN 0.931 nan 8.190 nan 0.000 0.464 38 D N 2.608 122.992 120.400 -0.028 0.000 2.103 38 D HA -0.012 5.030 4.640 0.669 0.000 0.199 38 D C 0.825 177.165 176.300 0.067 0.000 0.978 38 D CA 1.439 55.444 54.000 0.007 0.000 0.829 38 D CB 0.629 41.422 40.800 -0.011 0.000 0.981 38 D HN 0.689 nan 8.370 nan 0.000 0.464 39 S N -1.573 114.207 115.700 0.134 0.000 2.550 39 S HA 0.585 5.456 4.470 0.669 0.000 0.270 39 S C -0.043 174.705 174.600 0.246 0.000 1.145 39 S CA -0.169 58.122 58.200 0.152 0.000 0.852 39 S CB 2.758 66.025 63.200 0.113 0.000 1.119 39 S HN 0.417 nan 8.310 nan 0.000 0.465 40 G N -0.128 108.734 108.800 0.102 0.000 2.712 40 G HA2 0.012 4.374 3.960 0.669 0.000 0.683 40 G HA3 0.012 4.374 3.960 0.669 0.000 0.683 40 G C -0.512 174.357 174.900 -0.051 0.000 1.320 40 G CA -0.536 44.539 45.100 -0.041 0.000 0.847 40 G HN 1.585 nan 8.290 nan 0.000 0.553 41 C N -0.414 118.749 119.300 -0.229 0.000 2.351 41 C HA 0.820 5.682 4.460 0.669 0.000 0.326 41 C C -0.357 174.474 174.990 -0.264 0.000 1.272 41 C CA -0.393 58.578 59.018 -0.078 0.000 1.650 41 C CB 0.365 28.186 27.740 0.135 0.000 2.257 41 C HN 0.601 nan 8.230 nan 0.000 0.505 42 W N 2.669 124.003 121.300 0.056 0.000 2.839 42 W HA 0.629 5.731 4.660 0.737 0.000 0.334 42 W C -0.239 176.350 176.519 0.117 0.000 1.064 42 W CA -0.690 56.695 57.345 0.066 0.000 1.236 42 W CB 1.336 30.782 29.460 -0.023 0.000 1.405 42 W HN 0.343 nan 8.180 nan 0.000 0.478 43 M N 3.987 123.794 119.600 0.344 0.000 2.129 43 M HA 0.482 5.363 4.480 0.669 0.000 0.348 43 M C -0.964 175.406 176.300 0.117 0.000 1.116 43 M CA -0.177 55.218 55.300 0.157 0.000 1.022 43 M CB 0.451 33.062 32.600 0.018 0.000 1.599 43 M HN 0.269 nan 8.290 nan 0.000 0.449 44 L N 4.864 126.088 121.223 0.003 0.000 2.360 44 L HA 0.511 5.252 4.340 0.669 0.000 0.271 44 L C -1.239 175.544 176.870 -0.146 0.000 1.057 44 L CA -0.865 54.038 54.840 0.104 0.000 0.803 44 L CB 1.046 43.182 42.059 0.130 0.000 1.207 44 L HN 0.586 nan 8.230 nan 0.000 0.445 45 Y N -0.561 119.887 120.300 0.246 0.000 2.499 45 Y HA 0.128 5.070 4.550 0.653 0.000 0.347 45 Y C 0.936 176.953 175.900 0.196 0.000 0.987 45 Y CA -0.719 57.479 58.100 0.163 0.000 1.044 45 Y CB 1.788 40.350 38.460 0.171 0.000 1.245 45 Y HN 0.634 nan 8.280 nan 0.000 0.461 46 E N 1.949 122.334 120.200 0.309 0.000 2.150 46 E HA -0.057 4.694 4.350 0.669 0.000 0.193 46 E C -0.243 176.449 176.600 0.153 0.000 0.985 46 E CA 0.923 57.484 56.400 0.268 0.000 0.814 46 E CB 0.346 30.153 29.700 0.178 0.000 0.752 46 E HN 0.630 nan 8.360 nan 0.000 0.466 47 R N 0.559 121.134 120.500 0.126 0.000 2.892 47 R HA 0.405 5.146 4.340 0.669 0.000 0.265 47 R C -2.529 173.757 176.300 -0.023 0.000 1.025 47 R CA -2.387 53.729 56.100 0.026 0.000 0.982 47 R CB 1.533 31.827 30.300 -0.011 0.000 1.185 47 R HN 0.035 nan 8.270 nan 0.000 0.484 48 P HA -0.055 nan 4.420 nan 0.000 0.271 48 P C -0.894 176.241 177.300 -0.276 0.000 1.233 48 P CA 0.109 63.097 63.100 -0.187 0.000 0.789 48 P CB 0.234 31.831 31.700 -0.172 0.000 0.951 49 N N -1.076 117.331 118.700 -0.488 0.000 2.708 49 N HA -0.251 4.890 4.740 0.669 0.000 0.249 49 N C -0.894 174.291 175.510 -0.542 0.000 1.097 49 N CA 0.401 53.066 53.050 -0.641 0.000 0.710 49 N CB -1.875 36.423 38.487 -0.316 0.000 1.032 49 N HN 0.435 nan 8.380 nan 0.000 0.551 50 Y N -3.204 116.873 120.300 -0.371 0.000 3.380 50 Y HA -0.262 4.683 4.550 0.659 0.000 0.211 50 Y C 0.341 175.854 175.900 -0.646 0.000 1.394 50 Y CA 0.530 58.021 58.100 -1.015 0.000 1.479 50 Y CB -2.135 35.758 38.460 -0.946 0.000 1.483 50 Y HN 0.310 nan 8.280 nan 0.000 0.566 51 Q N -0.187 119.539 119.800 -0.122 0.000 2.445 51 Q HA 0.792 5.533 4.340 0.669 0.000 0.281 51 Q C 1.030 177.109 176.000 0.130 0.000 1.101 51 Q CA -0.075 55.748 55.803 0.034 0.000 0.833 51 Q CB 2.203 30.931 28.738 -0.017 0.000 1.416 51 Q HN 0.664 nan 8.270 nan 0.000 0.451 52 G N 0.137 108.979 108.800 0.070 0.000 2.645 52 G HA2 -0.246 4.115 3.960 0.669 0.000 0.239 52 G HA3 -0.246 4.115 3.960 0.669 0.000 0.239 52 G C -0.665 174.247 174.900 0.019 0.000 1.331 52 G CA -0.139 44.937 45.100 -0.039 0.000 0.890 52 G HN 0.738 nan 8.290 nan 0.000 0.572 53 H N 1.007 120.034 119.070 -0.071 0.000 2.871 53 H HA 0.408 5.364 4.556 0.665 0.000 0.355 53 H C 0.652 175.656 175.328 -0.539 0.000 1.092 53 H CA 0.550 56.423 56.048 -0.291 0.000 1.420 53 H CB 0.341 29.948 29.762 -0.259 0.000 1.400 53 H HN 0.546 nan 8.280 nan 0.000 0.604 54 Q N 2.208 121.636 119.800 -0.620 0.000 2.353 54 Q HA 0.375 5.117 4.340 0.669 0.000 0.268 54 Q C -1.431 174.092 176.000 -0.794 0.000 1.045 54 Q CA -0.818 54.520 55.803 -0.776 0.000 0.811 54 Q CB 2.224 30.660 28.738 -0.503 0.000 1.305 54 Q HN 0.531 nan 8.270 nan 0.000 0.447 55 Y N 0.782 121.031 120.300 -0.084 0.000 2.406 55 Y HA 0.430 5.375 4.550 0.658 0.000 0.340 55 Y C -0.950 174.988 175.900 0.063 0.000 0.975 55 Y CA -1.175 56.959 58.100 0.057 0.000 1.056 55 Y CB 1.219 39.741 38.460 0.104 0.000 1.210 55 Y HN 0.578 nan 8.280 nan 0.000 0.448 56 F N 4.716 124.740 119.950 0.122 0.000 2.405 56 F HA 0.738 5.666 4.527 0.669 0.000 0.355 56 F C -1.651 174.220 175.800 0.119 0.000 1.121 56 F CA -1.462 56.590 58.000 0.087 0.000 1.112 56 F CB 0.387 39.441 39.000 0.091 0.000 1.126 56 F HN 0.367 nan 8.300 nan 0.000 0.481 57 L N 6.702 127.703 121.223 -0.370 0.000 2.401 57 L HA 0.631 5.372 4.340 0.669 0.000 0.266 57 L C -0.335 176.325 176.870 -0.350 0.000 0.991 57 L CA -0.449 54.162 54.840 -0.383 0.000 0.818 57 L CB 2.419 44.209 42.059 -0.447 0.000 1.321 57 L HN 0.610 nan 8.230 nan 0.000 0.413 58 R N 0.362 120.753 120.500 -0.182 0.000 2.987 58 R HA 0.555 5.296 4.340 0.669 0.000 0.248 58 R C -0.651 175.708 176.300 0.099 0.000 1.264 58 R CA -1.327 54.736 56.100 -0.061 0.000 1.026 58 R CB 1.099 31.293 30.300 -0.177 0.000 1.286 58 R HN 0.441 nan 8.270 nan 0.000 0.483 59 R N 0.517 121.060 120.500 0.071 0.000 2.486 59 R HA 0.084 4.825 4.340 0.669 0.000 0.304 59 R C -0.352 175.973 176.300 0.043 0.000 0.913 59 R CA 1.537 57.678 56.100 0.068 0.000 1.124 59 R CB -0.321 30.008 30.300 0.048 0.000 0.891 59 R HN 0.802 nan 8.270 nan 0.000 0.410 60 G N 2.945 111.768 108.800 0.039 0.000 2.356 60 G HA2 -0.021 4.340 3.960 0.669 0.000 0.300 60 G HA3 -0.021 4.340 3.960 0.669 0.000 0.300 60 G C -1.705 173.157 174.900 -0.062 0.000 1.331 60 G CA -0.920 44.139 45.100 -0.068 0.000 0.905 60 G HN 0.522 nan 8.290 nan 0.000 0.587 61 E N -0.155 119.951 120.200 -0.156 0.000 2.156 61 E HA 0.463 5.214 4.350 0.669 0.000 0.279 61 E C -1.365 175.242 176.600 0.012 0.000 0.965 61 E CA -0.399 56.006 56.400 0.009 0.000 0.789 61 E CB 1.762 31.465 29.700 0.007 0.000 1.098 61 E HN 0.385 nan 8.360 nan 0.000 0.397 62 Y N 3.213 123.779 120.300 0.444 0.000 2.686 62 Y HA 0.196 5.155 4.550 0.682 0.000 0.331 62 Y C -1.596 174.428 175.900 0.207 0.000 0.996 62 Y CA -2.292 56.025 58.100 0.362 0.000 1.293 62 Y CB 1.094 39.882 38.460 0.547 0.000 1.092 62 Y HN 0.468 nan 8.280 nan 0.000 0.524 63 P HA -0.069 nan 4.420 nan 0.000 0.230 63 P C -0.570 176.515 177.300 -0.357 0.000 1.158 63 P CA 1.179 63.997 63.100 -0.471 0.000 0.769 63 P CB 0.490 32.018 31.700 -0.287 0.000 0.807 64 D N -2.728 117.539 120.400 -0.223 0.000 2.653 64 D HA -0.025 5.016 4.640 0.669 0.000 0.258 64 D C 0.947 176.867 176.300 -0.634 0.000 1.252 64 D CA -1.064 52.723 54.000 -0.355 0.000 0.777 64 D CB -0.380 40.175 40.800 -0.409 0.000 1.339 64 D HN 0.017 nan 8.370 nan 0.000 0.422 65 Y N -0.805 118.989 120.300 -0.844 0.000 2.274 65 Y HA -0.142 4.806 4.550 0.663 0.000 0.290 65 Y C 1.722 176.804 175.900 -1.363 0.000 1.145 65 Y CA 1.229 58.342 58.100 -1.645 0.000 1.203 65 Y CB -0.511 37.397 38.460 -0.919 0.000 0.984 65 Y HN 0.264 nan 8.280 nan 0.000 0.533 66 Q N 0.766 120.162 119.800 -0.673 0.000 2.181 66 Q HA -0.240 4.502 4.340 0.669 0.000 0.205 66 Q C 2.200 178.024 176.000 -0.293 0.000 0.980 66 Q CA 1.925 57.484 55.803 -0.407 0.000 0.862 66 Q CB -0.348 28.171 28.738 -0.366 0.000 0.905 66 Q HN 0.527 nan 8.270 nan 0.000 0.429 67 Q N -0.547 119.097 119.800 -0.259 0.000 2.291 67 Q HA -0.149 4.592 4.340 0.669 0.000 0.206 67 Q C 0.409 176.591 176.000 0.303 0.000 0.976 67 Q CA 1.343 57.170 55.803 0.040 0.000 0.875 67 Q CB -0.048 28.793 28.738 0.170 0.000 0.927 67 Q HN 0.703 nan 8.270 nan 0.000 0.450 68 W N -1.878 119.528 121.300 0.177 0.000 2.862 68 W HA 0.458 5.535 4.660 0.695 0.000 0.426 68 W C -0.623 175.925 176.519 0.047 0.000 0.950 68 W CA -0.685 56.719 57.345 0.099 0.000 2.150 68 W CB -0.775 28.588 29.460 -0.160 0.000 1.161 68 W HN -0.045 nan 8.180 nan 0.000 0.696 69 M N 1.458 121.073 119.600 0.025 0.000 2.302 69 M HA -0.175 4.706 4.480 0.669 0.000 0.200 69 M C 0.888 177.063 176.300 -0.209 0.000 0.366 69 M CA 1.352 56.613 55.300 -0.064 0.000 0.440 69 M CB -1.772 30.877 32.600 0.081 0.000 1.475 69 M HN 0.418 nan 8.290 nan 0.000 0.905 70 G N -0.789 107.762 108.800 -0.415 0.000 2.527 70 G HA2 0.415 4.776 3.960 0.669 0.000 0.248 70 G HA3 0.415 4.776 3.960 0.669 0.000 0.248 70 G C 0.003 174.729 174.900 -0.290 0.000 1.231 70 G CA -0.568 44.241 45.100 -0.485 0.000 0.838 70 G HN 0.424 nan 8.290 nan 0.000 0.570 71 F N 0.347 120.298 119.950 0.001 0.000 2.714 71 F HA 0.238 5.162 4.527 0.662 0.000 0.294 71 F C 1.619 177.344 175.800 -0.124 0.000 1.120 71 F CA 0.631 58.669 58.000 0.064 0.000 1.398 71 F CB 0.485 39.630 39.000 0.242 0.000 1.120 71 F HN 0.585 nan 8.300 nan 0.000 0.589 72 S N -1.462 114.054 115.700 -0.306 0.000 2.727 72 S HA 0.220 5.092 4.470 0.669 0.000 0.278 72 S C -0.483 173.543 174.600 -0.957 0.000 1.186 72 S CA -0.436 57.446 58.200 -0.531 0.000 0.836 72 S CB 1.087 64.247 63.200 -0.066 0.000 1.186 72 S HN 0.048 nan 8.310 nan 0.000 0.499 73 D N 0.073 120.210 120.400 -0.438 0.000 2.328 73 D HA 0.165 5.206 4.640 0.669 0.000 0.226 73 D C 0.448 176.804 176.300 0.094 0.000 1.066 73 D CA -0.005 53.950 54.000 -0.074 0.000 0.861 73 D CB -0.179 40.737 40.800 0.193 0.000 0.912 73 D HN 0.365 nan 8.370 nan 0.000 0.521 74 S N 0.425 116.167 115.700 0.070 0.000 2.455 74 S HA 0.327 5.199 4.470 0.669 0.000 0.278 74 S C -0.436 174.302 174.600 0.231 0.000 1.216 74 S CA -0.565 57.722 58.200 0.144 0.000 1.055 74 S CB -0.228 63.038 63.200 0.109 0.000 0.939 74 S HN 0.157 nan 8.310 nan 0.000 0.494 75 I N 6.091 126.807 120.570 0.244 0.000 2.503 75 I HA 0.347 4.918 4.170 0.669 0.000 0.282 75 I C 0.534 176.710 176.117 0.099 0.000 1.059 75 I CA -0.102 61.347 61.300 0.249 0.000 1.081 75 I CB 1.598 39.770 38.000 0.287 0.000 1.210 75 I HN 0.750 nan 8.210 nan 0.000 0.450 76 R N 2.491 123.023 120.500 0.053 0.000 2.487 76 R HA 0.233 4.974 4.340 0.669 0.000 0.272 76 R C 0.116 176.361 176.300 -0.091 0.000 0.928 76 R CA 0.085 56.130 56.100 -0.091 0.000 1.077 76 R CB 0.901 31.158 30.300 -0.073 0.000 1.265 76 R HN 0.700 nan 8.270 nan 0.000 0.537 77 S N -0.681 115.054 115.700 0.058 0.000 2.596 77 S HA 0.639 5.510 4.470 0.669 0.000 0.270 77 S C -0.848 174.010 174.600 0.430 0.000 1.155 77 S CA -1.017 57.262 58.200 0.132 0.000 0.827 77 S CB 1.929 65.070 63.200 -0.098 0.000 1.130 77 S HN 0.242 nan 8.310 nan 0.000 0.467 78 C N 0.228 119.876 119.300 0.579 0.000 2.985 78 C HA 0.878 5.739 4.460 0.669 0.000 0.332 78 C C -1.094 174.314 174.990 0.698 0.000 1.164 78 C CA -0.798 58.636 59.018 0.694 0.000 1.347 78 C CB 1.386 29.515 27.740 0.648 0.000 1.764 78 C HN 0.989 nan 8.230 nan 0.000 0.489 79 R N 1.613 122.446 120.500 0.554 0.000 2.514 79 R HA 0.624 5.365 4.340 0.669 0.000 0.301 79 R C -0.976 175.420 176.300 0.159 0.000 0.962 79 R CA -0.682 55.565 56.100 0.246 0.000 0.882 79 R CB 1.932 32.275 30.300 0.072 0.000 1.143 79 R HN 0.898 nan 8.270 nan 0.000 0.452 80 L N 4.367 125.498 121.223 -0.153 0.000 2.281 80 L HA 0.362 5.104 4.340 0.669 0.000 0.285 80 L C -0.468 176.207 176.870 -0.324 0.000 1.074 80 L CA 0.061 54.499 54.840 -0.670 0.000 0.817 80 L CB 0.381 41.952 42.059 -0.813 0.000 1.168 80 L HN 0.480 nan 8.230 nan 0.000 0.434 81 I N 7.188 127.592 120.570 -0.278 0.000 2.342 81 I HA 0.333 4.904 4.170 0.669 0.000 0.291 81 I C -1.865 174.184 176.117 -0.112 0.000 1.010 81 I CA -1.864 59.366 61.300 -0.115 0.000 1.308 81 I CB 0.686 38.678 38.000 -0.013 0.000 1.400 81 I HN 0.532 nan 8.210 nan 0.000 0.488 82 P HA -0.001 nan 4.420 nan 0.000 0.268 82 P C -0.582 176.711 177.300 -0.012 0.000 1.204 82 P CA 0.054 63.129 63.100 -0.042 0.000 0.768 82 P CB 0.264 31.942 31.700 -0.037 0.000 0.842 83 H N 1.990 121.017 119.070 -0.072 0.000 2.790 83 H HA 0.437 5.393 4.556 0.667 0.000 0.358 83 H C -0.347 174.939 175.328 -0.071 0.000 1.103 83 H CA 0.269 56.284 56.048 -0.054 0.000 1.426 83 H CB 0.413 30.140 29.762 -0.058 0.000 1.424 83 H HN 0.479 nan 8.280 nan 0.000 0.599 84 A N 2.674 125.245 122.820 -0.416 0.000 2.401 84 A HA 0.487 5.209 4.320 0.669 0.000 0.310 84 A C 1.166 178.567 177.584 -0.304 0.000 1.075 84 A CA -0.249 51.589 52.037 -0.333 0.000 0.746 84 A CB 1.257 19.922 19.000 -0.559 0.000 1.277 84 A HN 0.945 nan 8.150 nan 0.000 0.425 85 G N 0.286 109.026 108.800 -0.101 0.000 2.511 85 G HA2 0.317 4.678 3.960 0.669 0.000 0.217 85 G HA3 0.317 4.678 3.960 0.669 0.000 0.217 85 G C 0.628 175.507 174.900 -0.035 0.000 1.133 85 G CA 1.269 46.372 45.100 0.004 0.000 0.792 85 G HN 1.603 nan 8.290 nan 0.000 0.539 86 S N -1.582 114.035 115.700 -0.138 0.000 2.607 86 S HA 0.657 5.529 4.470 0.669 0.000 0.273 86 S C -1.604 172.825 174.600 -0.284 0.000 1.148 86 S CA -0.987 57.164 58.200 -0.082 0.000 0.833 86 S CB 2.278 65.465 63.200 -0.022 0.000 1.130 86 S HN 0.191 nan 8.310 nan 0.000 0.470 87 H N -0.119 118.902 119.070 -0.082 0.000 2.679 87 H HA 0.833 5.789 4.556 0.667 0.000 0.360 87 H C -0.386 175.079 175.328 0.229 0.000 1.105 87 H CA -0.459 55.570 56.048 -0.031 0.000 1.196 87 H CB 1.755 31.241 29.762 -0.461 0.000 1.636 87 H HN 0.743 nan 8.280 nan 0.000 0.531 88 R N 3.312 124.104 120.500 0.487 0.000 2.522 88 R HA 0.468 5.209 4.340 0.669 0.000 0.273 88 R C -1.772 174.655 176.300 0.212 0.000 1.133 88 R CA -0.681 55.617 56.100 0.329 0.000 0.969 88 R CB 1.218 31.605 30.300 0.146 0.000 1.235 88 R HN 0.817 nan 8.270 nan 0.000 0.433 89 M N 1.729 121.316 119.600 -0.022 0.000 2.520 89 M HA 0.590 5.472 4.480 0.669 0.000 0.283 89 M C -1.686 174.442 176.300 -0.285 0.000 1.237 89 M CA -0.993 54.149 55.300 -0.264 0.000 0.885 89 M CB 2.763 34.913 32.600 -0.750 0.000 1.727 89 M HN 0.415 nan 8.290 nan 0.000 0.468 90 R N 1.716 122.074 120.500 -0.236 0.000 2.437 90 R HA 0.715 5.456 4.340 0.669 0.000 0.310 90 R C -1.735 174.367 176.300 -0.330 0.000 0.955 90 R CA -0.819 55.096 56.100 -0.308 0.000 0.851 90 R CB 1.975 32.133 30.300 -0.236 0.000 1.161 90 R HN 0.566 nan 8.270 nan 0.000 0.446 91 L N 3.805 124.703 121.223 -0.540 0.000 2.289 91 L HA 0.402 5.143 4.340 0.669 0.000 0.285 91 L C -0.779 175.823 176.870 -0.446 0.000 1.049 91 L CA -0.262 54.288 54.840 -0.484 0.000 0.804 91 L CB 0.430 41.992 42.059 -0.828 0.000 1.195 91 L HN 0.443 nan 8.230 nan 0.000 0.428 92 Y N 0.445 120.798 120.300 0.087 0.000 2.446 92 Y HA 0.254 5.205 4.550 0.668 0.000 0.338 92 Y C 1.225 177.355 175.900 0.384 0.000 1.055 92 Y CA -0.656 57.607 58.100 0.272 0.000 1.101 92 Y CB 1.529 40.115 38.460 0.211 0.000 1.221 92 Y HN 0.701 nan 8.280 nan 0.000 0.460 93 E N 1.633 122.140 120.200 0.512 0.000 2.106 93 E HA -0.076 4.675 4.350 0.669 0.000 0.192 93 E C -0.359 176.360 176.600 0.198 0.000 0.984 93 E CA 1.060 57.604 56.400 0.240 0.000 0.806 93 E CB 0.324 30.064 29.700 0.067 0.000 0.750 93 E HN 0.597 nan 8.360 nan 0.000 0.458 94 K N 0.411 120.938 120.400 0.212 0.000 2.295 94 K HA 0.250 4.971 4.320 0.669 0.000 0.239 94 K C -0.727 175.921 176.600 0.081 0.000 0.991 94 K CA -0.833 55.528 56.287 0.122 0.000 0.845 94 K CB 1.591 34.140 32.500 0.081 0.000 1.197 94 K HN -0.114 nan 8.250 nan 0.000 0.441 95 E N 1.223 121.435 120.200 0.019 0.000 2.425 95 E HA -0.045 4.706 4.350 0.669 0.000 0.258 95 E C -0.597 175.904 176.600 -0.165 0.000 1.151 95 E CA 0.451 56.811 56.400 -0.068 0.000 0.958 95 E CB 0.139 29.791 29.700 -0.080 0.000 0.968 95 E HN 0.467 nan 8.360 nan 0.000 0.451 96 D N 1.704 121.912 120.400 -0.320 0.000 2.911 96 D HA -0.215 4.826 4.640 0.669 0.000 0.227 96 D C -0.700 175.345 176.300 -0.424 0.000 1.164 96 D CA 1.159 54.922 54.000 -0.394 0.000 0.782 96 D CB -1.424 39.273 40.800 -0.172 0.000 1.094 96 D HN 0.674 nan 8.370 nan 0.000 0.425 97 H N -2.667 116.191 119.070 -0.352 0.000 2.826 97 H HA -0.189 4.768 4.556 0.668 0.000 0.306 97 H C 0.579 175.617 175.328 -0.483 0.000 1.235 97 H CA 1.593 57.072 56.048 -0.950 0.000 1.150 97 H CB -1.963 27.206 29.762 -0.989 0.000 1.409 97 H HN 0.577 nan 8.280 nan 0.000 0.420 98 K N -0.490 119.877 120.400 -0.055 0.000 2.346 98 K HA 0.747 5.468 4.320 0.669 0.000 0.238 98 K C 0.903 177.636 176.600 0.222 0.000 1.039 98 K CA -0.687 55.665 56.287 0.108 0.000 0.861 98 K CB 2.481 35.009 32.500 0.046 0.000 1.278 98 K HN 0.261 nan 8.250 nan 0.000 0.460 99 G N -0.301 108.608 108.800 0.182 0.000 2.681 99 G HA2 -0.184 4.177 3.960 0.669 0.000 0.220 99 G HA3 -0.184 4.177 3.960 0.669 0.000 0.220 99 G C -0.208 174.821 174.900 0.214 0.000 1.353 99 G CA -0.501 44.701 45.100 0.169 0.000 0.872 99 G HN 1.070 nan 8.290 nan 0.000 0.557 100 V N -1.893 118.120 119.914 0.165 0.000 3.051 100 V HA 0.736 5.257 4.120 0.669 0.000 0.306 100 V C 0.787 177.053 176.094 0.288 0.000 1.083 100 V CA 0.503 62.911 62.300 0.180 0.000 1.104 100 V CB 1.541 33.428 31.823 0.106 0.000 1.027 100 V HN 1.295 nan 8.190 nan 0.000 0.483 101 M N 4.224 123.940 119.600 0.193 0.000 2.501 101 M HA 0.662 5.543 4.480 0.669 0.000 0.293 101 M C -1.217 175.011 176.300 -0.120 0.000 1.192 101 M CA -0.775 54.453 55.300 -0.119 0.000 0.886 101 M CB 2.209 34.639 32.600 -0.283 0.000 1.710 101 M HN 0.983 nan 8.290 nan 0.000 0.457 102 M N 3.187 122.509 119.600 -0.464 0.000 2.326 102 M HA 0.444 5.325 4.480 0.669 0.000 0.292 102 M C -1.619 174.433 176.300 -0.414 0.000 1.081 102 M CA -0.414 54.636 55.300 -0.417 0.000 0.919 102 M CB 2.328 34.551 32.600 -0.627 0.000 1.634 102 M HN 0.635 nan 8.290 nan 0.000 0.451 103 E N 3.210 123.259 120.200 -0.252 0.000 2.266 103 E HA 0.500 5.251 4.350 0.669 0.000 0.277 103 E C -1.628 174.879 176.600 -0.155 0.000 1.018 103 E CA -0.672 55.609 56.400 -0.197 0.000 0.840 103 E CB 2.327 31.961 29.700 -0.110 0.000 1.082 103 E HN 0.503 nan 8.360 nan 0.000 0.395 104 L N 2.007 123.146 121.223 -0.140 0.000 2.409 104 L HA 0.177 4.918 4.340 0.669 0.000 0.272 104 L C 0.132 177.109 176.870 0.179 0.000 0.980 104 L CA 0.064 54.876 54.840 -0.046 0.000 0.826 104 L CB 1.863 43.787 42.059 -0.225 0.000 1.268 104 L HN 0.523 nan 8.230 nan 0.000 0.407 105 S N 1.105 116.949 115.700 0.240 0.000 2.847 105 S HA 0.510 5.382 4.470 0.669 0.000 0.254 105 S C 0.119 174.841 174.600 0.204 0.000 1.039 105 S CA -0.505 57.866 58.200 0.285 0.000 1.113 105 S CB 0.304 63.595 63.200 0.151 0.000 1.092 105 S HN 0.515 nan 8.310 nan 0.000 0.620 106 E N 1.292 121.627 120.200 0.224 0.000 2.433 106 E HA 0.423 5.174 4.350 0.669 0.000 0.273 106 E C -1.592 175.114 176.600 0.177 0.000 0.950 106 E CA -0.703 55.755 56.400 0.096 0.000 0.796 106 E CB 0.797 30.536 29.700 0.064 0.000 1.330 106 E HN 0.107 nan 8.360 nan 0.000 0.455 107 D N 0.557 121.005 120.400 0.079 0.000 2.443 107 D HA 0.056 5.097 4.640 0.669 0.000 0.239 107 D C -0.333 176.096 176.300 0.215 0.000 1.136 107 D CA 0.277 54.383 54.000 0.176 0.000 0.879 107 D CB 0.517 41.379 40.800 0.103 0.000 1.195 107 D HN 0.193 nan 8.370 nan 0.000 0.443 108 C N 2.406 121.859 119.300 0.255 0.000 2.316 108 C HA 0.313 5.174 4.460 0.669 0.000 0.324 108 C C 1.465 176.480 174.990 0.041 0.000 1.226 108 C CA -0.397 58.695 59.018 0.123 0.000 1.450 108 C CB -0.385 27.387 27.740 0.053 0.000 2.123 108 C HN 0.640 nan 8.230 nan 0.000 0.454 109 S N 2.218 117.888 115.700 -0.051 0.000 2.558 109 S HA 0.094 4.965 4.470 0.669 0.000 0.217 109 S C 0.403 174.838 174.600 -0.276 0.000 0.975 109 S CA 0.006 57.995 58.200 -0.351 0.000 0.912 109 S CB -0.052 63.005 63.200 -0.239 0.000 0.776 109 S HN 0.886 nan 8.310 nan 0.000 0.526 110 C N 1.427 120.648 119.300 -0.131 0.000 3.296 110 C HA 0.506 5.367 4.460 0.669 0.000 0.317 110 C C 1.403 176.366 174.990 -0.045 0.000 1.040 110 C CA -1.109 57.857 59.018 -0.086 0.000 1.352 110 C CB -1.331 26.370 27.740 -0.064 0.000 1.797 110 C HN 0.625 nan 8.230 nan 0.000 0.552 111 I N 1.951 122.502 120.570 -0.032 0.000 2.143 111 I HA -0.283 4.288 4.170 0.669 0.000 0.245 111 I C 2.589 178.727 176.117 0.035 0.000 1.068 111 I CA 1.993 63.296 61.300 0.005 0.000 1.326 111 I CB -0.273 37.746 38.000 0.032 0.000 1.028 111 I HN 0.749 nan 8.210 nan 0.000 0.412 112 Q N 1.127 120.942 119.800 0.024 0.000 2.152 112 Q HA -0.262 4.479 4.340 0.669 0.000 0.206 112 Q C 1.680 177.673 176.000 -0.012 0.000 0.985 112 Q CA 2.117 57.930 55.803 0.016 0.000 0.863 112 Q CB -0.122 28.628 28.738 0.021 0.000 0.904 112 Q HN 0.475 nan 8.270 nan 0.000 0.422 113 D N -0.952 119.437 120.400 -0.018 0.000 2.117 113 D HA -0.115 4.926 4.640 0.669 0.000 0.198 113 D C 1.850 178.080 176.300 -0.117 0.000 0.982 113 D CA 0.962 54.954 54.000 -0.014 0.000 0.828 113 D CB -0.003 40.797 40.800 -0.000 0.000 0.967 113 D HN 0.262 nan 8.370 nan 0.000 0.464 114 R N -0.380 120.038 120.500 -0.137 0.000 2.046 114 R HA 0.045 4.786 4.340 0.669 0.000 0.223 114 R C 1.063 177.171 176.300 -0.320 0.000 1.179 114 R CA -0.068 55.930 56.100 -0.170 0.000 0.952 114 R CB -0.875 29.375 30.300 -0.084 0.000 0.843 114 R HN 0.137 nan 8.270 nan 0.000 0.439 115 F N 1.774 121.505 119.950 -0.366 0.000 2.485 115 F HA 0.015 4.943 4.527 0.669 0.000 0.327 115 F C 0.600 176.085 175.800 -0.524 0.000 1.203 115 F CA -0.324 57.475 58.000 -0.335 0.000 1.295 115 F CB 0.384 39.282 39.000 -0.169 0.000 1.191 115 F HN 0.122 nan 8.300 nan 0.000 0.588 116 H N 3.118 122.142 119.070 -0.075 0.000 2.474 116 H HA 0.506 5.464 4.556 0.669 0.000 0.250 116 H C -0.938 174.287 175.328 -0.171 0.000 1.307 116 H CA -0.103 55.892 56.048 -0.087 0.000 1.058 116 H CB 0.050 29.776 29.762 -0.061 0.000 1.693 116 H HN 0.214 nan 8.280 nan 0.000 0.552 117 L N -0.439 120.694 121.223 -0.149 0.000 2.465 117 L HA 0.303 5.044 4.340 0.669 0.000 0.257 117 L C 0.702 177.555 176.870 -0.029 0.000 0.988 117 L CA -0.631 54.110 54.840 -0.165 0.000 0.827 117 L CB 2.265 44.069 42.059 -0.424 0.000 1.397 117 L HN 0.158 nan 8.230 nan 0.000 0.410 118 S N -1.620 114.079 115.700 -0.001 0.000 2.511 118 S HA 0.285 5.156 4.470 0.669 0.000 0.214 118 S C 0.225 174.864 174.600 0.065 0.000 0.997 118 S CA -0.237 57.984 58.200 0.036 0.000 0.908 118 S CB 0.100 63.313 63.200 0.023 0.000 0.803 118 S HN 0.656 nan 8.310 nan 0.000 0.504 119 E N 0.556 120.799 120.200 0.072 0.000 2.238 119 E HA 0.574 5.326 4.350 0.669 0.000 0.267 119 E C -1.853 174.871 176.600 0.206 0.000 0.887 119 E CA -0.798 55.675 56.400 0.122 0.000 0.769 119 E CB 2.714 32.470 29.700 0.092 0.000 1.187 119 E HN 0.083 nan 8.360 nan 0.000 0.416 120 V N 4.271 124.344 119.914 0.265 0.000 2.334 120 V HA 0.266 4.788 4.120 0.669 0.000 0.281 120 V C 0.318 176.676 176.094 0.440 0.000 1.016 120 V CA -0.190 62.307 62.300 0.329 0.000 0.832 120 V CB 0.757 32.666 31.823 0.143 0.000 0.999 120 V HN 0.690 nan 8.190 nan 0.000 0.439 121 R N 3.752 124.486 120.500 0.390 0.000 2.312 121 R HA 0.267 5.008 4.340 0.669 0.000 0.205 121 R C 0.170 176.674 176.300 0.340 0.000 0.904 121 R CA 0.673 56.985 56.100 0.353 0.000 1.052 121 R CB 0.532 30.963 30.300 0.218 0.000 1.014 121 R HN 0.796 nan 8.270 nan 0.000 0.503 122 S N -0.455 115.481 115.700 0.394 0.000 2.567 122 S HA 0.549 5.420 4.470 0.669 0.000 0.270 122 S C -1.013 173.847 174.600 0.434 0.000 1.152 122 S CA -1.054 57.353 58.200 0.345 0.000 0.835 122 S CB 1.779 64.924 63.200 -0.092 0.000 1.115 122 S HN 0.005 nan 8.310 nan 0.000 0.459 123 L N 0.546 122.049 121.223 0.467 0.000 2.434 123 L HA 0.604 5.345 4.340 0.669 0.000 0.260 123 L C -0.936 176.223 176.870 0.482 0.000 0.983 123 L CA -0.660 54.394 54.840 0.356 0.000 0.820 123 L CB 2.456 44.525 42.059 0.016 0.000 1.361 123 L HN 0.733 nan 8.230 nan 0.000 0.410 124 Q N 1.736 121.716 119.800 0.301 0.000 2.363 124 Q HA 0.429 5.170 4.340 0.669 0.000 0.265 124 Q C -1.254 174.785 176.000 0.065 0.000 1.032 124 Q CA -0.526 55.366 55.803 0.148 0.000 0.746 124 Q CB 2.750 31.511 28.738 0.038 0.000 1.237 124 Q HN 0.347 nan 8.270 nan 0.000 0.475 125 V N 5.453 125.436 119.914 0.115 0.000 2.353 125 V HA 0.105 4.626 4.120 0.669 0.000 0.264 125 V C 0.926 177.075 176.094 0.092 0.000 1.049 125 V CA 0.191 62.538 62.300 0.077 0.000 0.896 125 V CB 0.498 32.428 31.823 0.178 0.000 1.025 125 V HN 0.829 nan 8.190 nan 0.000 0.475 126 L N 3.194 124.464 121.223 0.078 0.000 2.221 126 L HA 0.322 5.063 4.340 0.669 0.000 0.202 126 L C 0.596 177.505 176.870 0.065 0.000 1.074 126 L CA 0.810 55.684 54.840 0.056 0.000 0.795 126 L CB 0.170 42.252 42.059 0.038 0.000 0.960 126 L HN 0.583 nan 8.230 nan 0.000 0.458 127 E N -1.051 119.216 120.200 0.112 0.000 2.331 127 E HA 0.558 5.309 4.350 0.669 0.000 0.275 127 E C -0.484 176.134 176.600 0.030 0.000 0.895 127 E CA -0.247 56.176 56.400 0.038 0.000 0.753 127 E CB 2.262 31.950 29.700 -0.020 0.000 1.216 127 E HN 0.134 nan 8.360 nan 0.000 0.434 128 G N 0.546 109.227 108.800 -0.199 0.000 2.795 128 G HA2 -0.195 4.166 3.960 0.669 0.000 0.664 128 G HA3 -0.195 4.166 3.960 0.669 0.000 0.664 128 G C -0.467 174.428 174.900 -0.007 0.000 1.381 128 G CA -0.629 44.197 45.100 -0.456 0.000 0.853 128 G HN 0.675 nan 8.290 nan 0.000 0.545 129 C N -0.395 118.895 119.300 -0.017 0.000 2.435 129 C HA 0.932 5.793 4.460 0.669 0.000 0.333 129 C C -0.202 174.789 174.990 0.001 0.000 1.202 129 C CA -0.260 58.817 59.018 0.097 0.000 1.830 129 C CB 0.911 28.663 27.740 0.019 0.000 2.326 129 C HN 0.663 nan 8.230 nan 0.000 0.507 130 W N 0.645 121.902 121.300 -0.071 0.000 3.031 130 W HA 0.660 5.721 4.660 0.667 0.000 0.337 130 W C -1.115 175.256 176.519 -0.246 0.000 1.187 130 W CA -0.642 56.613 57.345 -0.151 0.000 1.166 130 W CB 1.073 30.468 29.460 -0.108 0.000 1.437 130 W HN 0.277 nan 8.180 nan 0.000 0.551 131 V N 3.275 123.163 119.914 -0.043 0.000 2.409 131 V HA 0.360 4.881 4.120 0.669 0.000 0.291 131 V C -0.448 175.617 176.094 -0.049 0.000 1.020 131 V CA -1.053 61.126 62.300 -0.202 0.000 0.848 131 V CB 1.176 32.694 31.823 -0.509 0.000 0.990 131 V HN 0.478 nan 8.190 nan 0.000 0.430 132 L N 5.946 127.102 121.223 -0.112 0.000 2.290 132 L HA 0.526 5.267 4.340 0.669 0.000 0.284 132 L C -1.238 175.646 176.870 0.023 0.000 1.078 132 L CA -0.128 54.689 54.840 -0.039 0.000 0.815 132 L CB 0.532 42.447 42.059 -0.241 0.000 1.162 132 L HN 0.568 nan 8.230 nan 0.000 0.435 133 Y N 3.116 123.503 120.300 0.144 0.000 2.377 133 Y HA 0.153 5.104 4.550 0.669 0.000 0.339 133 Y C 1.071 177.073 175.900 0.171 0.000 1.011 133 Y CA -0.552 57.657 58.100 0.181 0.000 1.093 133 Y CB 1.637 40.200 38.460 0.171 0.000 1.201 133 Y HN 0.664 nan 8.280 nan 0.000 0.455 134 E N 1.861 122.286 120.200 0.374 0.000 2.171 134 E HA -0.190 4.561 4.350 0.669 0.000 0.197 134 E C -0.188 176.529 176.600 0.195 0.000 0.997 134 E CA 1.219 57.792 56.400 0.287 0.000 0.810 134 E CB 0.215 30.096 29.700 0.302 0.000 0.738 134 E HN 0.626 nan 8.360 nan 0.000 0.467 135 M N -0.193 119.523 119.600 0.193 0.000 2.662 135 M HA 0.391 5.272 4.480 0.669 0.000 0.310 135 M C -2.501 173.807 176.300 0.013 0.000 1.204 135 M CA -2.904 52.454 55.300 0.097 0.000 0.891 135 M CB 2.369 35.023 32.600 0.090 0.000 1.732 135 M HN -0.256 nan 8.290 nan 0.000 0.467 136 P HA 0.171 nan 4.420 nan 0.000 0.269 136 P C -0.557 176.588 177.300 -0.258 0.000 1.215 136 P CA 0.394 63.398 63.100 -0.159 0.000 0.780 136 P CB 0.342 31.980 31.700 -0.104 0.000 0.898 137 N N 1.500 119.893 118.700 -0.511 0.000 2.776 137 N HA -0.244 4.897 4.740 0.669 0.000 0.249 137 N C -0.983 174.226 175.510 -0.502 0.000 1.111 137 N CA 0.767 53.474 53.050 -0.572 0.000 0.711 137 N CB -2.236 36.129 38.487 -0.204 0.000 1.065 137 N HN 0.458 nan 8.380 nan 0.000 0.556 138 Y N -2.749 117.317 120.300 -0.390 0.000 3.568 138 Y HA -0.306 4.645 4.550 0.669 0.000 0.220 138 Y C 0.642 176.284 175.900 -0.429 0.000 1.319 138 Y CA 1.049 58.560 58.100 -0.981 0.000 1.629 138 Y CB -2.113 35.830 38.460 -0.862 0.000 1.515 138 Y HN 0.323 nan 8.280 nan 0.000 0.613 139 R N -0.137 120.353 120.500 -0.018 0.000 2.854 139 R HA 0.770 5.512 4.340 0.669 0.000 0.271 139 R C 0.780 177.237 176.300 0.262 0.000 0.994 139 R CA -0.668 55.523 56.100 0.152 0.000 0.945 139 R CB 2.290 32.630 30.300 0.066 0.000 1.194 139 R HN 0.543 nan 8.270 nan 0.000 0.476 140 G N 1.166 110.115 108.800 0.249 0.000 2.660 140 G HA2 -0.243 4.118 3.960 0.669 0.000 0.215 140 G HA3 -0.243 4.118 3.960 0.669 0.000 0.215 140 G C -0.921 174.165 174.900 0.310 0.000 1.345 140 G CA -0.879 44.382 45.100 0.267 0.000 0.877 140 G HN 0.545 nan 8.290 nan 0.000 0.549 141 R N 0.592 121.245 120.500 0.256 0.000 2.585 141 R HA 0.265 5.006 4.340 0.669 0.000 0.275 141 R C 0.494 176.715 176.300 -0.132 0.000 1.018 141 R CA 0.553 56.678 56.100 0.042 0.000 1.072 141 R CB 0.179 30.454 30.300 -0.042 0.000 0.953 141 R HN 0.594 nan 8.270 nan 0.000 0.419 142 Q N 2.347 121.909 119.800 -0.397 0.000 2.274 142 Q HA 0.374 5.115 4.340 0.669 0.000 0.260 142 Q C -1.325 174.234 176.000 -0.735 0.000 0.974 142 Q CA -0.607 54.888 55.803 -0.513 0.000 0.876 142 Q CB 1.920 30.409 28.738 -0.416 0.000 1.297 142 Q HN 0.475 nan 8.270 nan 0.000 0.446 143 Y N 0.868 121.079 120.300 -0.149 0.000 2.331 143 Y HA 0.278 5.232 4.550 0.673 0.000 0.326 143 Y C -0.775 175.068 175.900 -0.096 0.000 1.020 143 Y CA -1.007 57.079 58.100 -0.024 0.000 1.136 143 Y CB 1.246 39.783 38.460 0.128 0.000 1.157 143 Y HN 0.519 nan 8.280 nan 0.000 0.444 144 L N 5.121 126.393 121.223 0.081 0.000 2.410 144 L HA 0.375 5.116 4.340 0.669 0.000 0.273 144 L C -1.055 175.872 176.870 0.095 0.000 1.144 144 L CA 0.226 55.094 54.840 0.046 0.000 0.863 144 L CB -0.039 42.077 42.059 0.094 0.000 1.140 144 L HN 0.556 nan 8.230 nan 0.000 0.463 145 L N 6.248 127.495 121.223 0.040 0.000 2.325 145 L HA 0.654 5.395 4.340 0.669 0.000 0.278 145 L C 0.191 177.187 176.870 0.209 0.000 1.023 145 L CA -0.747 54.127 54.840 0.058 0.000 0.811 145 L CB 1.528 43.481 42.059 -0.177 0.000 1.249 145 L HN 0.631 nan 8.230 nan 0.000 0.431 146 R N 1.633 122.332 120.500 0.331 0.000 2.912 146 R HA 0.484 5.225 4.340 0.669 0.000 0.262 146 R C -2.641 173.809 176.300 0.250 0.000 1.057 146 R CA -2.089 54.157 56.100 0.242 0.000 0.981 146 R CB 1.848 32.251 30.300 0.171 0.000 1.201 146 R HN 0.259 nan 8.270 nan 0.000 0.484 147 P HA -0.016 nan 4.420 nan 0.000 0.265 147 P C -1.108 176.226 177.300 0.056 0.000 1.222 147 P CA 0.470 63.639 63.100 0.114 0.000 0.767 147 P CB 0.398 32.134 31.700 0.060 0.000 0.801 148 Q N 1.602 121.428 119.800 0.044 0.000 3.096 148 Q HA 0.204 4.945 4.340 0.669 0.000 0.311 148 Q C -1.664 174.283 176.000 -0.088 0.000 0.883 148 Q CA -1.120 54.632 55.803 -0.085 0.000 0.824 148 Q CB 0.598 29.204 28.738 -0.219 0.000 1.625 148 Q HN 0.357 nan 8.270 nan 0.000 0.506 149 E N 0.622 120.745 120.200 -0.127 0.000 2.248 149 E HA 0.470 5.221 4.350 0.669 0.000 0.272 149 E C -1.301 175.231 176.600 -0.114 0.000 1.008 149 E CA -0.665 55.747 56.400 0.020 0.000 0.856 149 E CB 1.299 31.046 29.700 0.077 0.000 1.120 149 E HN 0.550 nan 8.360 nan 0.000 0.397 150 Y N 0.704 121.166 120.300 0.269 0.000 2.326 150 Y HA 0.315 5.266 4.550 0.667 0.000 0.329 150 Y C 1.164 177.157 175.900 0.156 0.000 0.973 150 Y CA -0.696 57.560 58.100 0.260 0.000 1.162 150 Y CB 1.964 40.696 38.460 0.454 0.000 1.147 150 Y HN 0.463 nan 8.280 nan 0.000 0.456 151 R N 1.962 122.512 120.500 0.083 0.000 2.246 151 R HA 0.177 4.918 4.340 0.669 0.000 0.199 151 R C 0.016 176.234 176.300 -0.137 0.000 0.984 151 R CA 0.478 56.479 56.100 -0.165 0.000 1.015 151 R CB 0.438 30.644 30.300 -0.157 0.000 0.930 151 R HN 0.688 nan 8.270 nan 0.000 0.475 152 R N -1.563 118.881 120.500 -0.092 0.000 2.728 152 R HA 0.059 4.800 4.340 0.669 0.000 0.274 152 R C 0.293 176.236 176.300 -0.595 0.000 1.030 152 R CA -0.706 55.236 56.100 -0.264 0.000 0.876 152 R CB 0.013 30.081 30.300 -0.387 0.000 1.259 152 R HN -0.092 nan 8.270 nan 0.000 0.468 153 F N 0.308 119.754 119.950 -0.840 0.000 2.202 153 F HA -0.023 4.904 4.527 0.667 0.000 0.301 153 F C 1.632 176.655 175.800 -1.296 0.000 1.082 153 F CA 1.050 57.975 58.000 -1.791 0.000 1.313 153 F CB -0.720 37.636 39.000 -1.073 0.000 1.024 153 F HN 0.513 nan 8.300 nan 0.000 0.495 154 Q N 0.803 120.002 119.800 -1.002 0.000 2.297 154 Q HA -0.167 4.574 4.340 0.669 0.000 0.208 154 Q C 1.520 177.354 176.000 -0.277 0.000 0.981 154 Q CA 1.756 57.249 55.803 -0.516 0.000 0.876 154 Q CB -0.593 27.842 28.738 -0.504 0.000 0.921 154 Q HN 0.470 nan 8.270 nan 0.000 0.446 155 D N -1.133 119.127 120.400 -0.232 0.000 2.312 155 D HA -0.099 4.942 4.640 0.669 0.000 0.211 155 D C 0.982 177.525 176.300 0.405 0.000 0.964 155 D CA 0.690 54.754 54.000 0.107 0.000 0.877 155 D CB -0.096 40.838 40.800 0.224 0.000 0.924 155 D HN 0.609 nan 8.370 nan 0.000 0.515 156 W N -0.751 120.669 121.300 0.200 0.000 3.127 156 W HA 0.458 5.518 4.660 0.666 0.000 0.344 156 W C 1.054 177.642 176.519 0.115 0.000 1.151 156 W CA 0.080 57.492 57.345 0.111 0.000 1.765 156 W CB -0.013 29.333 29.460 -0.191 0.000 1.085 156 W HN -0.038 nan 8.180 nan 0.000 0.596 157 G N 0.834 109.666 108.800 0.053 0.000 2.141 157 G HA2 -0.271 4.090 3.960 0.669 0.000 0.231 157 G HA3 -0.271 4.090 3.960 0.669 0.000 0.231 157 G C 0.319 175.290 174.900 0.119 0.000 0.984 157 G CA 0.080 45.274 45.100 0.157 0.000 0.660 157 G HN 0.455 nan 8.290 nan 0.000 0.525 158 S N -1.306 114.210 115.700 -0.307 0.000 2.632 158 S HA 0.525 5.397 4.470 0.669 0.000 0.267 158 S C 1.780 176.317 174.600 -0.105 0.000 1.276 158 S CA 0.169 58.104 58.200 -0.442 0.000 0.998 158 S CB 1.552 64.245 63.200 -0.845 0.000 0.953 158 S HN 0.674 nan 8.310 nan 0.000 0.547 159 V N 2.066 121.925 119.914 -0.091 0.000 2.667 159 V HA 0.091 4.612 4.120 0.669 0.000 0.252 159 V C 0.488 176.282 176.094 -0.500 0.000 1.065 159 V CA 1.727 63.956 62.300 -0.119 0.000 1.083 159 V CB -1.068 30.734 31.823 -0.035 0.000 0.692 159 V HN 0.971 nan 8.190 nan 0.000 0.468 160 D N -2.738 117.115 120.400 -0.912 0.000 2.851 160 D HA 0.338 5.379 4.640 0.669 0.000 0.339 160 D C 0.252 175.898 176.300 -1.089 0.000 1.347 160 D CA 0.118 53.182 54.000 -1.562 0.000 0.888 160 D CB 1.017 41.401 40.800 -0.693 0.000 1.431 160 D HN -0.109 nan 8.370 nan 0.000 0.509 161 A N -0.909 121.542 122.820 -0.614 0.000 2.251 161 A HA 0.105 4.826 4.320 0.669 0.000 0.209 161 A C 0.929 178.568 177.584 0.090 0.000 1.187 161 A CA 0.048 52.067 52.037 -0.029 0.000 0.823 161 A CB -0.467 18.622 19.000 0.149 0.000 0.846 161 A HN 0.346 nan 8.150 nan 0.000 0.486 162 K N 1.222 121.618 120.400 -0.007 0.000 2.451 162 K HA 0.359 5.080 4.320 0.669 0.000 0.280 162 K C -0.599 176.067 176.600 0.111 0.000 1.020 162 K CA 0.591 56.908 56.287 0.051 0.000 1.008 162 K CB 0.141 32.655 32.500 0.023 0.000 0.917 162 K HN 0.315 nan 8.250 nan 0.000 0.478 163 A N 2.892 125.776 122.820 0.107 0.000 2.513 163 A HA 0.518 5.239 4.320 0.669 0.000 0.296 163 A C 0.093 177.724 177.584 0.079 0.000 1.052 163 A CA -0.302 51.797 52.037 0.104 0.000 0.714 163 A CB 1.721 20.757 19.000 0.060 0.000 1.279 163 A HN 0.773 nan 8.150 nan 0.000 0.397 164 G N 0.346 109.194 108.800 0.080 0.000 2.739 164 G HA2 0.468 4.829 3.960 0.669 0.000 0.200 164 G HA3 0.468 4.829 3.960 0.669 0.000 0.200 164 G C 0.444 175.331 174.900 -0.021 0.000 1.069 164 G CA 0.959 46.077 45.100 0.030 0.000 0.768 164 G HN 1.792 nan 8.290 nan 0.000 0.565 165 S N -1.010 114.702 115.700 0.019 0.000 2.570 165 S HA 0.765 5.636 4.470 0.669 0.000 0.270 165 S C -1.559 173.161 174.600 0.198 0.000 1.149 165 S CA -0.745 57.438 58.200 -0.028 0.000 0.837 165 S CB 2.066 65.021 63.200 -0.409 0.000 1.124 165 S HN 0.109 nan 8.310 nan 0.000 0.465 166 L N 1.166 122.547 121.223 0.264 0.000 2.438 166 L HA 0.639 5.380 4.340 0.669 0.000 0.270 166 L C -0.401 176.809 176.870 0.566 0.000 0.972 166 L CA -0.528 54.538 54.840 0.377 0.000 0.831 166 L CB 2.211 44.350 42.059 0.132 0.000 1.273 166 L HN 0.815 nan 8.230 nan 0.000 0.405 167 R N 3.145 123.952 120.500 0.511 0.000 2.494 167 R HA 0.536 5.277 4.340 0.669 0.000 0.305 167 R C -0.687 175.558 176.300 -0.092 0.000 0.959 167 R CA -0.772 55.441 56.100 0.188 0.000 0.864 167 R CB 1.382 31.722 30.300 0.067 0.000 1.159 167 R HN 0.576 nan 8.270 nan 0.000 0.446 168 R N 2.106 122.284 120.500 -0.537 0.000 2.537 168 R HA 0.110 4.851 4.340 0.669 0.000 0.280 168 R C -0.316 175.536 176.300 -0.745 0.000 1.058 168 R CA -0.308 55.070 56.100 -1.204 0.000 1.057 168 R CB 0.878 30.165 30.300 -1.688 0.000 0.973 168 R HN 0.280 nan 8.270 nan 0.000 0.438 169 V N 4.984 124.525 119.914 -0.621 0.000 2.370 169 V HA 0.106 4.627 4.120 0.669 0.000 0.257 169 V C -0.047 175.913 176.094 -0.224 0.000 1.064 169 V CA 0.048 62.165 62.300 -0.305 0.000 0.975 169 V CB 0.651 32.345 31.823 -0.214 0.000 1.067 169 V HN 0.434 nan 8.190 nan 0.000 0.485 170 V N 3.973 123.800 119.914 -0.144 0.000 2.709 170 V HA 0.407 4.928 4.120 0.669 0.000 0.308 170 V C -0.385 175.728 176.094 0.031 0.000 1.062 170 V CA -1.063 61.161 62.300 -0.127 0.000 0.901 170 V CB 2.363 34.070 31.823 -0.194 0.000 1.003 170 V HN 0.693 nan 8.190 nan 0.000 0.425 171 D N 2.617 123.091 120.400 0.124 0.000 2.443 171 D HA 0.311 5.352 4.640 0.669 0.000 0.239 171 D C -0.332 175.818 176.300 -0.250 0.000 1.136 171 D CA 0.147 54.100 54.000 -0.079 0.000 0.879 171 D CB 1.046 41.731 40.800 -0.191 0.000 1.195 171 D HN 0.253 nan 8.370 nan 0.000 0.443 172 L N 3.022 124.128 121.223 -0.196 0.000 2.295 172 L HA 0.343 5.084 4.340 0.669 0.000 0.285 172 L C -1.030 175.766 176.870 -0.123 0.000 1.035 172 L CA -0.385 54.366 54.840 -0.147 0.000 0.806 172 L CB 0.637 42.663 42.059 -0.055 0.000 1.214 172 L HN 0.387 nan 8.230 nan 0.000 0.426 173 Y N 0.000 120.302 120.300 0.003 0.000 2.660 173 Y HA 0.000 4.951 4.550 0.669 0.000 0.201 173 Y CA 0.000 58.096 58.100 -0.008 0.000 1.940 173 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758