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 1c86_1_A DATA FIRST_RESID 3 DATA SEQUENCE MEKEFEQIDK SGSWAAIYQD IRHEASDFPC RVAKLPKNKN RNRYVNVSPF DATA SEQUENCE DHSRIKLHQE DNDYINASLI KMEEAQRSYI LTQGPLPNTC GHFWEMVWEQ DATA SEQUENCE KSRGVVMLNR VMEKGSLKCA QYWPQKEEKE MIFEDTNLKL TLISEDIKTY DATA SEQUENCE YTVRQLELEN LTTQETREIL HFHYTTWPDF GVPESPASFL NFLFKVRESG DATA SEQUENCE SLSPEHGPVV VHCSAGIGRS GTFCLADTCL LLMDKRKDPS SVDIKKVLLD DATA SEQUENCE MRKFRMGLIQ TADQLRFSYL AVIEGAKFIM GDSSVQDQWK ELSHED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.544 176.300 0.407 0.000 1.140 3 M CA 0.000 55.464 55.300 0.273 0.000 0.988 3 M CB 0.000 32.672 32.600 0.119 0.000 1.302 4 E N 1.768 122.120 120.200 0.255 0.000 2.107 4 E HA -0.024 4.326 4.350 0.001 0.000 0.191 4 E C 1.663 178.409 176.600 0.242 0.000 0.982 4 E CA 1.542 58.082 56.400 0.233 0.000 0.809 4 E CB 0.260 30.031 29.700 0.118 0.000 0.756 4 E HN 0.564 nan 8.360 nan 0.000 0.459 5 K N 0.401 120.904 120.400 0.173 0.000 2.031 5 K HA -0.169 4.152 4.320 0.001 0.000 0.205 5 K C 2.206 178.876 176.600 0.116 0.000 1.049 5 K CA 1.376 57.738 56.287 0.125 0.000 0.939 5 K CB -0.106 32.443 32.500 0.082 0.000 0.717 5 K HN 0.119 nan 8.250 nan 0.000 0.438 6 E N 0.665 120.950 120.200 0.141 0.000 2.097 6 E HA -0.255 4.095 4.350 0.001 0.000 0.196 6 E C 1.857 178.455 176.600 -0.002 0.000 1.000 6 E CA 1.227 57.675 56.400 0.081 0.000 0.804 6 E CB -0.201 29.598 29.700 0.164 0.000 0.740 6 E HN 0.235 nan 8.360 nan 0.000 0.454 7 F N 1.592 121.585 119.950 0.072 0.000 2.091 7 F HA -0.224 4.303 4.527 0.001 0.000 0.299 7 F C 2.078 177.924 175.800 0.077 0.000 1.103 7 F CA 2.294 60.355 58.000 0.103 0.000 1.228 7 F CB -0.031 39.105 39.000 0.227 0.000 0.984 7 F HN 0.084 nan 8.300 nan 0.000 0.477 8 E N -0.722 119.566 120.200 0.147 0.000 2.076 8 E HA -0.237 4.113 4.350 0.001 0.000 0.190 8 E C 2.186 178.752 176.600 -0.056 0.000 0.979 8 E CA 0.822 57.258 56.400 0.060 0.000 0.807 8 E CB -0.353 29.429 29.700 0.136 0.000 0.761 8 E HN 0.538 nan 8.360 nan 0.000 0.454 9 Q N 0.898 120.658 119.800 -0.067 0.000 2.133 9 Q HA -0.232 4.108 4.340 0.001 0.000 0.208 9 Q C 2.132 177.990 176.000 -0.236 0.000 0.991 9 Q CA 1.521 57.251 55.803 -0.122 0.000 0.867 9 Q CB -0.098 28.579 28.738 -0.102 0.000 0.911 9 Q HN 0.309 nan 8.270 nan 0.000 0.417 10 I N 0.404 120.728 120.570 -0.410 0.000 2.252 10 I HA -0.237 3.934 4.170 0.001 0.000 0.245 10 I C 1.920 177.707 176.117 -0.549 0.000 1.102 10 I CA 1.094 61.967 61.300 -0.713 0.000 1.385 10 I CB -0.263 36.818 38.000 -1.531 0.000 1.064 10 I HN 0.186 nan 8.210 nan 0.000 0.414 11 D N 1.210 121.397 120.400 -0.356 0.000 2.078 11 D HA -0.218 4.423 4.640 0.001 0.000 0.193 11 D C 2.160 178.413 176.300 -0.079 0.000 0.990 11 D CA 1.455 55.390 54.000 -0.107 0.000 0.827 11 D CB -0.194 40.522 40.800 -0.140 0.000 0.975 11 D HN 0.293 nan 8.370 nan 0.000 0.451 12 K N 0.294 120.642 120.400 -0.086 0.000 2.074 12 K HA -0.132 4.188 4.320 0.001 0.000 0.209 12 K C 1.183 177.746 176.600 -0.061 0.000 1.048 12 K CA 1.886 58.142 56.287 -0.052 0.000 0.926 12 K CB -0.302 32.173 32.500 -0.041 0.000 0.713 12 K HN 0.160 nan 8.250 nan 0.000 0.444 13 S N -0.329 115.310 115.700 -0.102 0.000 2.537 13 S HA 0.318 4.788 4.470 0.001 0.000 0.246 13 S C 0.696 175.235 174.600 -0.101 0.000 1.036 13 S CA -0.239 57.906 58.200 -0.092 0.000 1.041 13 S CB 0.347 63.484 63.200 -0.104 0.000 0.799 13 S HN 0.592 nan 8.310 nan 0.000 0.456 14 G N 1.738 110.488 108.800 -0.084 0.000 2.421 14 G HA2 -0.273 3.688 3.960 0.001 0.000 0.300 14 G HA3 -0.273 3.688 3.960 0.001 0.000 0.300 14 G C 0.387 175.248 174.900 -0.065 0.000 0.974 14 G CA 0.473 45.548 45.100 -0.041 0.000 1.062 14 G HN 1.038 nan 8.290 nan 0.000 0.514 15 S N -2.320 113.265 115.700 -0.191 0.000 2.663 15 S HA 0.226 4.697 4.470 0.001 0.000 0.243 15 S C 1.312 175.753 174.600 -0.265 0.000 1.009 15 S CA 0.059 58.134 58.200 -0.207 0.000 0.988 15 S CB -0.082 62.965 63.200 -0.255 0.000 0.896 15 S HN 0.554 nan 8.310 nan 0.000 0.502 16 W N 2.426 123.673 121.300 -0.089 0.000 2.342 16 W HA -0.102 4.559 4.660 0.001 0.000 0.297 16 W C 2.571 179.117 176.519 0.045 0.000 1.213 16 W CA 1.128 58.437 57.345 -0.058 0.000 1.251 16 W CB -0.222 29.181 29.460 -0.094 0.000 1.136 16 W HN 0.482 nan 8.180 nan 0.000 0.526 17 A N -0.143 122.819 122.820 0.237 0.000 1.968 17 A HA 0.075 4.395 4.320 0.001 0.000 0.217 17 A C 1.992 179.691 177.584 0.192 0.000 1.169 17 A CA 1.817 53.992 52.037 0.231 0.000 0.638 17 A CB -0.951 18.138 19.000 0.149 0.000 0.812 17 A HN 0.180 nan 8.150 nan 0.000 0.446 18 A N 0.125 123.005 122.820 0.100 0.000 1.861 18 A HA 0.113 4.433 4.320 0.001 0.000 0.212 18 A C 1.914 179.522 177.584 0.040 0.000 1.199 18 A CA 1.149 53.215 52.037 0.047 0.000 0.613 18 A CB -0.448 18.550 19.000 -0.005 0.000 0.846 18 A HN 0.320 nan 8.150 nan 0.000 0.446 19 I N -0.866 119.708 120.570 0.008 0.000 2.145 19 I HA -0.291 3.879 4.170 0.001 0.000 0.244 19 I C 2.413 178.608 176.117 0.130 0.000 1.075 19 I CA 1.954 63.267 61.300 0.021 0.000 1.332 19 I CB -1.641 36.299 38.000 -0.100 0.000 1.033 19 I HN 0.562 nan 8.210 nan 0.000 0.410 20 Y N 1.709 122.078 120.300 0.115 0.000 2.163 20 Y HA -0.245 4.306 4.550 0.001 0.000 0.288 20 Y C 2.793 178.751 175.900 0.097 0.000 1.136 20 Y CA 1.755 59.936 58.100 0.136 0.000 1.147 20 Y CB -0.539 38.022 38.460 0.168 0.000 0.987 20 Y HN 0.227 nan 8.280 nan 0.000 0.509 21 Q N 0.097 119.870 119.800 -0.045 0.000 2.096 21 Q HA -0.265 4.075 4.340 0.001 0.000 0.208 21 Q C 1.862 177.868 176.000 0.011 0.000 0.993 21 Q CA 2.032 57.824 55.803 -0.019 0.000 0.862 21 Q CB -0.268 28.525 28.738 0.092 0.000 0.915 21 Q HN 0.509 nan 8.270 nan 0.000 0.416 22 D N 0.316 120.728 120.400 0.021 0.000 2.104 22 D HA -0.153 4.488 4.640 0.001 0.000 0.194 22 D C 1.896 178.189 176.300 -0.012 0.000 0.994 22 D CA 1.051 55.072 54.000 0.035 0.000 0.830 22 D CB -0.282 40.531 40.800 0.022 0.000 0.959 22 D HN 0.246 nan 8.370 nan 0.000 0.452 23 I N 0.814 121.347 120.570 -0.061 0.000 2.151 23 I HA -0.296 3.874 4.170 0.001 0.000 0.243 23 I C 2.596 178.602 176.117 -0.185 0.000 1.080 23 I CA 1.289 62.536 61.300 -0.088 0.000 1.339 23 I CB -0.166 37.812 38.000 -0.036 0.000 1.039 23 I HN -0.078 nan 8.210 nan 0.000 0.409 24 R N -0.586 119.705 120.500 -0.347 0.000 2.096 24 R HA -0.158 4.183 4.340 0.001 0.000 0.235 24 R C 2.378 178.372 176.300 -0.511 0.000 1.127 24 R CA 1.107 56.955 56.100 -0.420 0.000 0.968 24 R CB -0.409 29.589 30.300 -0.502 0.000 0.861 24 R HN 0.502 nan 8.270 nan 0.000 0.440 25 H N 0.487 119.497 119.070 -0.099 0.000 2.357 25 H HA -0.058 4.499 4.556 0.001 0.000 0.301 25 H C 1.792 177.086 175.328 -0.057 0.000 1.082 25 H CA 1.281 57.289 56.048 -0.067 0.000 1.342 25 H CB 0.136 29.864 29.762 -0.057 0.000 1.389 25 H HN 0.333 nan 8.280 nan 0.000 0.511 26 E N 0.842 121.042 120.200 -0.001 0.000 2.153 26 E HA 0.013 4.363 4.350 0.001 0.000 0.194 26 E C 1.074 177.643 176.600 -0.052 0.000 0.988 26 E CA 0.272 56.662 56.400 -0.018 0.000 0.811 26 E CB 0.105 29.802 29.700 -0.004 0.000 0.746 26 E HN 0.289 nan 8.360 nan 0.000 0.466 27 A N 1.382 124.157 122.820 -0.074 0.000 2.507 27 A HA 0.072 4.393 4.320 0.001 0.000 0.235 27 A C 0.417 177.947 177.584 -0.089 0.000 1.070 27 A CA -0.072 51.935 52.037 -0.050 0.000 0.768 27 A CB 0.353 19.337 19.000 -0.027 0.000 1.011 27 A HN 0.056 nan 8.150 nan 0.000 0.502 28 S N 0.154 115.794 115.700 -0.099 0.000 2.600 28 S HA 0.363 4.834 4.470 0.001 0.000 0.265 28 S C -0.264 174.134 174.600 -0.336 0.000 1.325 28 S CA -0.040 57.958 58.200 -0.337 0.000 1.002 28 S CB 0.634 63.565 63.200 -0.449 0.000 0.921 28 S HN 0.739 nan 8.310 nan 0.000 0.554 29 D N 0.074 120.068 120.400 -0.676 0.000 2.788 29 D HA 0.586 5.227 4.640 0.001 0.000 0.247 29 D C -1.631 174.219 176.300 -0.750 0.000 1.236 29 D CA -0.288 53.429 54.000 -0.472 0.000 0.898 29 D CB 0.516 41.179 40.800 -0.228 0.000 1.401 29 D HN 0.224 nan 8.370 nan 0.000 0.549 30 F N 2.429 122.068 119.950 -0.518 0.000 2.599 30 F HA 0.527 5.054 4.527 0.001 0.000 0.311 30 F C -1.858 173.843 175.800 -0.164 0.000 1.076 30 F CA -1.881 55.833 58.000 -0.477 0.000 0.937 30 F CB 1.485 40.045 39.000 -0.734 0.000 1.282 30 F HN 0.076 nan 8.300 nan 0.000 0.460 31 P HA 0.087 nan 4.420 nan 0.000 0.267 31 P C -0.633 176.838 177.300 0.285 0.000 1.200 31 P CA -0.117 63.095 63.100 0.187 0.000 0.772 31 P CB 0.451 32.226 31.700 0.124 0.000 0.855 32 C N 3.016 122.461 119.300 0.241 0.000 2.808 32 C HA 0.309 4.769 4.460 0.001 0.000 0.261 32 C C 1.897 176.951 174.990 0.107 0.000 1.574 32 C CA -0.463 58.682 59.018 0.212 0.000 1.611 32 C CB -1.215 26.651 27.740 0.209 0.000 2.726 32 C HN 0.637 nan 8.230 nan 0.000 0.528 33 R N 0.853 121.406 120.500 0.088 0.000 2.092 33 R HA -0.089 4.252 4.340 0.001 0.000 0.231 33 R C 2.372 178.667 176.300 -0.007 0.000 1.119 33 R CA 1.487 57.611 56.100 0.039 0.000 0.970 33 R CB -0.171 30.154 30.300 0.042 0.000 0.864 33 R HN 0.575 nan 8.270 nan 0.000 0.440 34 V N 0.546 120.464 119.914 0.006 0.000 2.427 34 V HA -0.111 4.009 4.120 0.001 0.000 0.248 34 V C 2.185 178.104 176.094 -0.291 0.000 1.051 34 V CA 1.927 64.190 62.300 -0.062 0.000 1.048 34 V CB -0.478 31.362 31.823 0.028 0.000 0.666 34 V HN 0.298 nan 8.190 nan 0.000 0.456 35 A N 0.074 122.722 122.820 -0.287 0.000 1.958 35 A HA -0.234 4.087 4.320 0.001 0.000 0.221 35 A C 2.139 179.515 177.584 -0.347 0.000 1.178 35 A CA 2.257 54.002 52.037 -0.486 0.000 0.642 35 A CB -0.537 18.430 19.000 -0.054 0.000 0.816 35 A HN 0.566 nan 8.150 nan 0.000 0.453 36 K N -0.591 119.704 120.400 -0.174 0.000 2.393 36 K HA 0.283 4.604 4.320 0.001 0.000 0.193 36 K C 0.194 176.732 176.600 -0.103 0.000 1.026 36 K CA -0.165 56.060 56.287 -0.103 0.000 1.064 36 K CB -0.290 32.189 32.500 -0.035 0.000 0.833 36 K HN 0.505 nan 8.250 nan 0.000 0.521 37 L N 2.589 123.729 121.223 -0.138 0.000 2.615 37 L HA -0.069 4.272 4.340 0.001 0.000 0.284 37 L C -1.205 175.606 176.870 -0.099 0.000 1.237 37 L CA -0.753 54.023 54.840 -0.107 0.000 0.905 37 L CB -0.000 41.991 42.059 -0.113 0.000 1.149 37 L HN -0.111 nan 8.230 nan 0.000 0.499 38 P HA -0.199 nan 4.420 nan 0.000 0.218 38 P C 1.242 178.519 177.300 -0.038 0.000 1.148 38 P CA 1.219 64.294 63.100 -0.041 0.000 0.822 38 P CB 0.066 31.752 31.700 -0.023 0.000 0.784 39 K N -1.058 119.319 120.400 -0.039 0.000 2.360 39 K HA -0.094 4.226 4.320 0.001 0.000 0.201 39 K C 0.925 177.505 176.600 -0.032 0.000 1.046 39 K CA 1.385 57.657 56.287 -0.024 0.000 0.945 39 K CB -0.531 31.961 32.500 -0.014 0.000 0.750 39 K HN 0.054 nan 8.250 nan 0.000 0.464 40 N N 1.000 119.642 118.700 -0.096 0.000 2.230 40 N HA 0.032 4.772 4.740 0.001 0.000 0.202 40 N C 0.698 176.165 175.510 -0.072 0.000 1.119 40 N CA 0.142 53.114 53.050 -0.130 0.000 0.851 40 N CB 0.640 38.830 38.487 -0.496 0.000 0.990 40 N HN 0.307 nan 8.380 nan 0.000 0.497 41 K N 1.632 122.004 120.400 -0.046 0.000 2.032 41 K HA -0.119 4.201 4.320 0.001 0.000 0.209 41 K C 1.096 177.699 176.600 0.005 0.000 1.048 41 K CA 1.431 57.704 56.287 -0.024 0.000 0.927 41 K CB 0.114 32.605 32.500 -0.016 0.000 0.712 41 K HN 0.178 nan 8.250 nan 0.000 0.441 42 N N 0.218 118.930 118.700 0.021 0.000 2.370 42 N HA -0.064 4.677 4.740 0.001 0.000 0.198 42 N C 0.603 176.149 175.510 0.059 0.000 1.156 42 N CA 0.432 53.500 53.050 0.030 0.000 0.839 42 N CB 0.116 38.621 38.487 0.030 0.000 0.989 42 N HN 0.158 nan 8.380 nan 0.000 0.468 43 R N -0.786 119.775 120.500 0.102 0.000 2.362 43 R HA 0.245 4.585 4.340 0.001 0.000 0.227 43 R C -0.464 175.932 176.300 0.159 0.000 0.905 43 R CA -0.144 56.060 56.100 0.172 0.000 1.067 43 R CB 0.198 30.695 30.300 0.328 0.000 1.078 43 R HN 0.193 nan 8.270 nan 0.000 0.516 44 N N 0.673 119.428 118.700 0.091 0.000 2.321 44 N HA 0.139 4.879 4.740 0.001 0.000 0.299 44 N C 0.095 175.570 175.510 -0.060 0.000 1.048 44 N CA -0.260 52.821 53.050 0.052 0.000 0.836 44 N CB 2.371 40.902 38.487 0.073 0.000 1.269 44 N HN -0.004 nan 8.380 nan 0.000 0.486 45 R N 1.521 121.917 120.500 -0.173 0.000 2.080 45 R HA 0.045 4.385 4.340 0.001 0.000 0.222 45 R C -0.332 175.614 176.300 -0.590 0.000 1.107 45 R CA 1.181 57.023 56.100 -0.429 0.000 0.980 45 R CB 0.201 30.135 30.300 -0.610 0.000 0.879 45 R HN 0.479 nan 8.270 nan 0.000 0.439 46 Y N 0.231 120.546 120.300 0.026 0.000 2.341 46 Y HA 0.143 4.694 4.550 0.001 0.000 0.338 46 Y C 1.162 177.081 175.900 0.031 0.000 0.965 46 Y CA -1.204 56.914 58.100 0.030 0.000 1.108 46 Y CB 1.869 40.348 38.460 0.032 0.000 1.180 46 Y HN -0.168 nan 8.280 nan 0.000 0.458 47 V N -0.180 119.835 119.914 0.169 0.000 2.370 47 V HA -0.322 3.798 4.120 0.001 0.000 0.252 47 V C 1.273 177.431 176.094 0.107 0.000 1.068 47 V CA 2.393 64.758 62.300 0.108 0.000 1.061 47 V CB -0.324 31.549 31.823 0.084 0.000 0.656 47 V HN 0.929 nan 8.190 nan 0.000 0.455 48 N N 0.885 119.664 118.700 0.133 0.000 2.268 48 N HA 0.113 4.854 4.740 0.001 0.000 0.204 48 N C 0.030 175.596 175.510 0.093 0.000 1.124 48 N CA 0.582 53.688 53.050 0.095 0.000 0.838 48 N CB 0.980 39.511 38.487 0.072 0.000 0.994 48 N HN 0.625 nan 8.380 nan 0.000 0.489 49 V N -0.619 119.374 119.914 0.132 0.000 2.462 49 V HA 0.601 4.722 4.120 0.001 0.000 0.288 49 V C -1.266 174.882 176.094 0.089 0.000 1.020 49 V CA -0.344 62.015 62.300 0.099 0.000 0.857 49 V CB 1.217 33.100 31.823 0.099 0.000 1.013 49 V HN 0.158 nan 8.190 nan 0.000 0.431 50 S N 7.981 123.703 115.700 0.038 0.000 2.568 50 S HA 0.722 5.193 4.470 0.001 0.000 0.293 50 S C -2.987 171.585 174.600 -0.046 0.000 1.089 50 S CA -1.149 57.081 58.200 0.050 0.000 0.945 50 S CB 2.458 65.704 63.200 0.077 0.000 1.077 50 S HN 0.827 nan 8.310 nan 0.000 0.485 51 P HA 0.271 nan 4.420 nan 0.000 0.282 51 P C -0.885 176.459 177.300 0.072 0.000 1.262 51 P CA -0.383 62.692 63.100 -0.041 0.000 0.773 51 P CB 0.032 31.759 31.700 0.045 0.000 0.879 52 F N 1.941 121.933 119.950 0.070 0.000 2.602 52 F HA -0.031 4.496 4.527 0.001 0.000 0.367 52 F C 1.872 177.688 175.800 0.028 0.000 1.126 52 F CA 0.402 58.447 58.000 0.075 0.000 1.321 52 F CB -0.531 38.512 39.000 0.072 0.000 1.094 52 F HN 0.338 nan 8.300 nan 0.000 0.594 53 D N 0.765 121.327 120.400 0.270 0.000 2.178 53 D HA -0.229 4.411 4.640 0.001 0.000 0.201 53 D C 2.010 178.388 176.300 0.130 0.000 0.980 53 D CA 2.129 56.230 54.000 0.170 0.000 0.842 53 D CB -0.474 40.412 40.800 0.143 0.000 0.948 53 D HN 0.835 nan 8.370 nan 0.000 0.472 54 H N 0.481 119.585 119.070 0.058 0.000 2.421 54 H HA -0.021 4.535 4.556 0.001 0.000 0.298 54 H C 1.576 176.938 175.328 0.057 0.000 1.087 54 H CA 1.939 57.976 56.048 -0.019 0.000 1.330 54 H CB -0.192 29.446 29.762 -0.206 0.000 1.388 54 H HN 0.080 nan 8.280 nan 0.000 0.526 55 S N 0.427 115.955 115.700 -0.287 0.000 2.629 55 S HA 0.148 4.619 4.470 0.001 0.000 0.236 55 S C 0.728 175.309 174.600 -0.031 0.000 1.010 55 S CA -0.754 57.356 58.200 -0.150 0.000 0.981 55 S CB -0.043 63.009 63.200 -0.247 0.000 0.919 55 S HN 0.637 nan 8.310 nan 0.000 0.514 56 R N 1.176 121.674 120.500 -0.004 0.000 2.694 56 R HA 0.316 4.657 4.340 0.001 0.000 0.268 56 R C -0.339 175.952 176.300 -0.015 0.000 1.061 56 R CA -0.488 55.613 56.100 0.002 0.000 1.133 56 R CB 0.153 30.485 30.300 0.054 0.000 1.020 56 R HN 0.133 nan 8.270 nan 0.000 0.475 57 I N 2.416 122.950 120.570 -0.061 0.000 2.352 57 I HA 0.159 4.329 4.170 0.001 0.000 0.290 57 I C 0.357 176.432 176.117 -0.071 0.000 1.036 57 I CA -0.348 60.912 61.300 -0.068 0.000 1.336 57 I CB 1.068 39.001 38.000 -0.112 0.000 1.407 57 I HN 0.628 nan 8.210 nan 0.000 0.497 58 K N 5.688 126.082 120.400 -0.010 0.000 2.201 58 K HA 0.394 4.715 4.320 0.001 0.000 0.278 58 K C -0.634 175.982 176.600 0.026 0.000 1.027 58 K CA -1.034 55.261 56.287 0.013 0.000 0.909 58 K CB 1.463 34.004 32.500 0.069 0.000 1.062 58 K HN 0.216 nan 8.250 nan 0.000 0.465 59 L N 3.044 124.250 121.223 -0.028 0.000 2.456 59 L HA 0.011 4.352 4.340 0.001 0.000 0.272 59 L C 0.784 177.733 176.870 0.132 0.000 1.189 59 L CA 0.521 55.344 54.840 -0.028 0.000 0.846 59 L CB -0.325 41.685 42.059 -0.082 0.000 1.111 59 L HN 0.609 nan 8.230 nan 0.000 0.475 60 H N 2.585 121.660 119.070 0.009 0.000 2.768 60 H HA 0.183 4.739 4.556 0.001 0.000 0.228 60 H C -0.160 175.182 175.328 0.022 0.000 1.812 60 H CA -0.410 55.651 56.048 0.022 0.000 1.273 60 H CB 0.097 29.886 29.762 0.044 0.000 1.631 60 H HN 0.537 nan 8.280 nan 0.000 0.526 61 Q N -0.285 119.587 119.800 0.119 0.000 2.377 61 Q HA 0.280 4.620 4.340 0.001 0.000 0.271 61 Q C -0.049 175.982 176.000 0.051 0.000 1.077 61 Q CA -0.875 54.971 55.803 0.072 0.000 0.820 61 Q CB 1.992 30.758 28.738 0.048 0.000 1.347 61 Q HN 0.322 nan 8.270 nan 0.000 0.444 62 E N 1.299 121.524 120.200 0.042 0.000 2.107 62 E HA -0.207 4.144 4.350 0.001 0.000 0.191 62 E C 0.742 177.359 176.600 0.027 0.000 0.982 62 E CA 1.411 57.830 56.400 0.031 0.000 0.809 62 E CB 0.095 29.811 29.700 0.026 0.000 0.756 62 E HN 0.844 nan 8.360 nan 0.000 0.459 63 D N 1.063 121.480 120.400 0.029 0.000 2.327 63 D HA -0.206 4.435 4.640 0.001 0.000 0.205 63 D C 0.399 176.712 176.300 0.021 0.000 1.036 63 D CA 1.337 55.353 54.000 0.027 0.000 0.897 63 D CB 0.102 40.922 40.800 0.034 0.000 1.117 63 D HN -0.028 nan 8.370 nan 0.000 0.471 64 N N -0.742 117.962 118.700 0.008 0.000 2.533 64 N HA 0.111 4.852 4.740 0.001 0.000 0.289 64 N C -1.145 174.351 175.510 -0.024 0.000 1.103 64 N CA -0.398 52.654 53.050 0.004 0.000 0.877 64 N CB 1.511 40.002 38.487 0.006 0.000 1.419 64 N HN 0.240 nan 8.380 nan 0.000 0.517 65 D N 2.031 122.440 120.400 0.014 0.000 2.363 65 D HA -0.109 4.532 4.640 0.001 0.000 0.226 65 D C -0.004 176.283 176.300 -0.021 0.000 1.020 65 D CA 0.216 54.218 54.000 0.004 0.000 0.892 65 D CB -0.452 40.372 40.800 0.040 0.000 0.900 65 D HN 0.439 nan 8.370 nan 0.000 0.531 66 Y N 0.903 121.141 120.300 -0.104 0.000 2.393 66 Y HA 0.405 4.955 4.550 0.001 0.000 0.338 66 Y C -0.567 175.252 175.900 -0.135 0.000 1.029 66 Y CA -0.963 57.082 58.100 -0.091 0.000 1.239 66 Y CB 0.319 38.741 38.460 -0.063 0.000 1.170 66 Y HN -0.037 nan 8.280 nan 0.000 0.515 67 I N 6.533 126.528 120.570 -0.958 0.000 2.545 67 I HA 0.266 4.437 4.170 0.001 0.000 0.292 67 I C -0.498 175.006 176.117 -1.022 0.000 1.040 67 I CA -0.912 59.856 61.300 -0.886 0.000 1.068 67 I CB 1.268 39.030 38.000 -0.396 0.000 1.251 67 I HN 0.625 nan 8.210 nan 0.000 0.424 68 N N 6.639 124.917 118.700 -0.704 0.000 2.484 68 N HA 0.232 4.973 4.740 0.001 0.000 0.295 68 N C -1.118 174.285 175.510 -0.178 0.000 1.240 68 N CA 0.374 53.279 53.050 -0.242 0.000 1.085 68 N CB -0.197 38.278 38.487 -0.020 0.000 1.465 68 N HN 0.641 nan 8.380 nan 0.000 0.496 69 A N 1.262 123.969 122.820 -0.189 0.000 2.589 69 A HA 0.634 4.955 4.320 0.001 0.000 0.296 69 A C -0.962 176.562 177.584 -0.100 0.000 1.062 69 A CA -0.658 51.300 52.037 -0.132 0.000 0.686 69 A CB 1.232 20.133 19.000 -0.166 0.000 1.282 69 A HN 0.310 nan 8.150 nan 0.000 0.404 70 S N 1.178 116.840 115.700 -0.064 0.000 2.526 70 S HA 0.619 5.089 4.470 0.001 0.000 0.293 70 S C -0.838 173.755 174.600 -0.012 0.000 1.092 70 S CA -0.591 57.590 58.200 -0.032 0.000 0.980 70 S CB 1.591 64.781 63.200 -0.017 0.000 1.048 70 S HN 0.739 nan 8.310 nan 0.000 0.483 71 L N 3.548 124.767 121.223 -0.006 0.000 2.278 71 L HA 0.418 4.759 4.340 0.001 0.000 0.287 71 L C -1.441 175.390 176.870 -0.066 0.000 1.072 71 L CA -0.562 54.261 54.840 -0.029 0.000 0.819 71 L CB 0.258 42.294 42.059 -0.038 0.000 1.176 71 L HN 0.558 nan 8.230 nan 0.000 0.435 72 I N 6.031 126.554 120.570 -0.077 0.000 2.291 72 I HA 0.211 4.381 4.170 0.001 0.000 0.292 72 I C 0.383 176.253 176.117 -0.413 0.000 1.064 72 I CA 0.073 61.234 61.300 -0.232 0.000 1.269 72 I CB 0.588 38.633 38.000 0.076 0.000 1.418 72 I HN 0.394 nan 8.210 nan 0.000 0.485 73 K N 7.155 126.953 120.400 -1.003 0.000 2.414 73 K HA 0.402 4.723 4.320 0.001 0.000 0.251 73 K C -0.874 175.454 176.600 -0.453 0.000 1.037 73 K CA -0.650 55.291 56.287 -0.577 0.000 0.980 73 K CB 0.609 32.809 32.500 -0.499 0.000 1.280 73 K HN 0.354 nan 8.250 nan 0.000 0.451 74 M N 3.755 123.243 119.600 -0.186 0.000 2.319 74 M HA 0.055 4.536 4.480 0.001 0.000 0.343 74 M C 1.047 177.343 176.300 -0.007 0.000 1.364 74 M CA 0.266 55.553 55.300 -0.022 0.000 1.292 74 M CB 0.361 33.001 32.600 0.066 0.000 1.432 74 M HN 0.661 nan 8.290 nan 0.000 0.448 75 E N 2.686 122.906 120.200 0.032 0.000 2.023 75 E HA -0.238 4.112 4.350 0.001 0.000 0.196 75 E C 1.484 178.102 176.600 0.029 0.000 1.003 75 E CA 1.843 58.264 56.400 0.035 0.000 0.809 75 E CB 0.245 29.991 29.700 0.076 0.000 0.755 75 E HN 0.761 nan 8.360 nan 0.000 0.449 76 E N -0.414 119.815 120.200 0.047 0.000 2.051 76 E HA -0.207 4.143 4.350 0.001 0.000 0.192 76 E C 1.874 178.488 176.600 0.024 0.000 0.991 76 E CA 1.065 57.487 56.400 0.037 0.000 0.799 76 E CB -0.157 29.573 29.700 0.050 0.000 0.748 76 E HN 0.334 nan 8.360 nan 0.000 0.449 77 A N 0.244 123.080 122.820 0.028 0.000 2.119 77 A HA -0.117 4.203 4.320 0.001 0.000 0.217 77 A C 0.717 178.292 177.584 -0.014 0.000 1.153 77 A CA 0.835 52.881 52.037 0.015 0.000 0.692 77 A CB -0.110 18.910 19.000 0.035 0.000 0.799 77 A HN 0.424 nan 8.150 nan 0.000 0.458 78 Q N -1.671 118.115 119.800 -0.023 0.000 2.463 78 Q HA -0.209 4.131 4.340 0.001 0.000 0.299 78 Q C -0.099 175.844 176.000 -0.094 0.000 1.353 78 Q CA 1.144 56.917 55.803 -0.050 0.000 0.828 78 Q CB -1.416 27.299 28.738 -0.039 0.000 1.157 78 Q HN 0.788 nan 8.270 nan 0.000 0.436 79 R N -0.043 120.376 120.500 -0.135 0.000 2.604 79 R HA 0.571 4.911 4.340 0.001 0.000 0.281 79 R C -1.186 174.899 176.300 -0.357 0.000 1.020 79 R CA -0.268 55.677 56.100 -0.258 0.000 0.899 79 R CB 1.720 31.846 30.300 -0.290 0.000 1.205 79 R HN 0.084 nan 8.270 nan 0.000 0.450 80 S N 2.002 117.446 115.700 -0.425 0.000 2.648 80 S HA 0.652 5.122 4.470 0.001 0.000 0.305 80 S C -1.523 172.710 174.600 -0.612 0.000 1.094 80 S CA -0.596 57.365 58.200 -0.399 0.000 0.983 80 S CB 1.063 64.133 63.200 -0.217 0.000 1.101 80 S HN 0.452 nan 8.310 nan 0.000 0.514 81 Y N -0.340 119.926 120.300 -0.057 0.000 2.576 81 Y HA 0.599 5.150 4.550 0.001 0.000 0.346 81 Y C -0.372 175.497 175.900 -0.051 0.000 1.018 81 Y CA -1.099 56.988 58.100 -0.023 0.000 1.050 81 Y CB 0.927 39.405 38.460 0.030 0.000 1.280 81 Y HN 0.426 nan 8.280 nan 0.000 0.474 82 I N 3.450 124.087 120.570 0.113 0.000 2.330 82 I HA 0.264 4.434 4.170 0.001 0.000 0.289 82 I C -1.230 174.911 176.117 0.041 0.000 1.001 82 I CA -0.624 60.692 61.300 0.027 0.000 1.193 82 I CB 0.937 38.904 38.000 -0.054 0.000 1.345 82 I HN 0.270 nan 8.210 nan 0.000 0.461 83 L N 6.089 127.328 121.223 0.026 0.000 2.295 83 L HA 0.570 4.910 4.340 0.001 0.000 0.285 83 L C 0.203 177.064 176.870 -0.015 0.000 1.035 83 L CA 0.171 55.016 54.840 0.009 0.000 0.806 83 L CB 1.606 43.664 42.059 -0.001 0.000 1.214 83 L HN 0.501 nan 8.230 nan 0.000 0.426 84 T N 1.708 116.265 114.554 0.006 0.000 2.896 84 T HA 0.489 4.839 4.350 0.001 0.000 0.297 84 T C -0.830 173.872 174.700 0.003 0.000 1.108 84 T CA -0.681 61.411 62.100 -0.014 0.000 1.004 84 T CB 1.346 70.194 68.868 -0.033 0.000 1.159 84 T HN 0.659 nan 8.240 nan 0.000 0.499 85 Q N 1.318 121.092 119.800 -0.043 0.000 2.396 85 Q HA 0.600 4.940 4.340 0.001 0.000 0.221 85 Q C 0.586 176.472 176.000 -0.191 0.000 1.025 85 Q CA -0.921 54.854 55.803 -0.047 0.000 0.946 85 Q CB 0.171 28.878 28.738 -0.051 0.000 1.224 85 Q HN 0.712 nan 8.270 nan 0.000 0.539 86 G N 1.563 110.278 108.800 -0.141 0.000 2.343 86 G HA2 0.285 4.245 3.960 0.001 0.000 0.254 86 G HA3 0.285 4.245 3.960 0.001 0.000 0.254 86 G C -2.352 172.310 174.900 -0.396 0.000 1.277 86 G CA -0.987 43.913 45.100 -0.333 0.000 0.909 86 G HN 0.436 nan 8.290 nan 0.000 0.502 87 P HA -0.011 nan 4.420 nan 0.000 0.264 87 P C 0.019 177.177 177.300 -0.236 0.000 1.179 87 P CA -0.143 62.661 63.100 -0.493 0.000 0.763 87 P CB 0.587 31.813 31.700 -0.789 0.000 0.806 88 L N 6.082 127.208 121.223 -0.161 0.000 2.454 88 L HA 0.269 4.609 4.340 0.001 0.000 0.256 88 L C -1.128 175.703 176.870 -0.064 0.000 1.136 88 L CA -2.212 52.570 54.840 -0.097 0.000 0.804 88 L CB -0.295 41.721 42.059 -0.071 0.000 1.181 88 L HN 0.286 nan 8.230 nan 0.000 0.469 89 P HA -0.125 nan 4.420 nan 0.000 0.217 89 P C 0.839 178.129 177.300 -0.017 0.000 1.148 89 P CA 1.190 64.282 63.100 -0.013 0.000 0.828 89 P CB 0.155 31.850 31.700 -0.008 0.000 0.783 90 N N -1.629 117.052 118.700 -0.032 0.000 2.398 90 N HA -0.020 4.721 4.740 0.001 0.000 0.188 90 N C 0.770 176.179 175.510 -0.168 0.000 1.122 90 N CA 1.083 54.102 53.050 -0.051 0.000 0.866 90 N CB -0.961 37.524 38.487 -0.002 0.000 0.970 90 N HN 0.178 nan 8.380 nan 0.000 0.462 91 T N -3.770 110.684 114.554 -0.165 0.000 3.182 91 T HA 0.236 4.586 4.350 0.001 0.000 0.277 91 T C 1.303 175.849 174.700 -0.258 0.000 1.013 91 T CA -0.366 61.571 62.100 -0.272 0.000 0.900 91 T CB -1.003 67.865 68.868 -0.001 0.000 1.098 91 T HN 0.133 nan 8.240 nan 0.000 0.543 92 C N 1.089 120.270 119.300 -0.200 0.000 2.446 92 C HA 0.254 4.714 4.460 0.001 0.000 0.279 92 C C 2.973 177.767 174.990 -0.327 0.000 1.366 92 C CA 0.527 59.441 59.018 -0.175 0.000 1.763 92 C CB -1.308 26.467 27.740 0.058 0.000 1.929 92 C HN 0.768 nan 8.230 nan 0.000 0.509 93 G N -0.155 108.454 108.800 -0.318 0.000 2.394 93 G HA2 -0.158 3.802 3.960 0.001 0.000 0.215 93 G HA3 -0.158 3.802 3.960 0.001 0.000 0.215 93 G C 1.112 175.961 174.900 -0.084 0.000 1.165 93 G CA 0.648 45.597 45.100 -0.252 0.000 0.784 93 G HN 0.703 nan 8.290 nan 0.000 0.535 94 H N -0.959 118.078 119.070 -0.054 0.000 2.289 94 H HA -0.131 4.425 4.556 0.001 0.000 0.296 94 H C 2.261 177.502 175.328 -0.144 0.000 1.091 94 H CA 1.237 57.236 56.048 -0.082 0.000 1.274 94 H CB -0.229 29.481 29.762 -0.087 0.000 1.364 94 H HN 0.332 nan 8.280 nan 0.000 0.490 95 F N 0.544 120.348 119.950 -0.243 0.000 2.063 95 F HA -0.314 4.213 4.527 0.001 0.000 0.298 95 F C 1.771 177.290 175.800 -0.467 0.000 1.109 95 F CA 1.757 59.469 58.000 -0.480 0.000 1.212 95 F CB -0.499 38.024 39.000 -0.795 0.000 0.973 95 F HN 0.145 nan 8.300 nan 0.000 0.480 96 W N 0.550 121.797 121.300 -0.089 0.000 2.518 96 W HA -0.025 4.635 4.660 0.000 0.000 0.273 96 W C 2.524 179.020 176.519 -0.039 0.000 1.247 96 W CA 0.899 58.196 57.345 -0.080 0.000 1.288 96 W CB -0.468 28.936 29.460 -0.093 0.000 1.107 96 W HN 0.138 nan 8.180 nan 0.000 0.586 97 E N 0.978 121.248 120.200 0.116 0.000 2.085 97 E HA -0.311 4.040 4.350 0.001 0.000 0.194 97 E C 2.121 178.723 176.600 0.005 0.000 0.994 97 E CA 1.777 58.231 56.400 0.089 0.000 0.801 97 E CB -0.355 29.386 29.700 0.069 0.000 0.743 97 E HN 0.325 nan 8.360 nan 0.000 0.453 98 M N 0.379 119.899 119.600 -0.135 0.000 2.117 98 M HA -0.149 4.331 4.480 0.001 0.000 0.262 98 M C 2.080 178.245 176.300 -0.226 0.000 1.065 98 M CA 1.403 56.566 55.300 -0.229 0.000 1.114 98 M CB 0.018 32.425 32.600 -0.322 0.000 1.361 98 M HN 0.068 nan 8.290 nan 0.000 0.408 99 V N 0.180 119.924 119.914 -0.283 0.000 2.287 99 V HA -0.319 3.802 4.120 0.001 0.000 0.248 99 V C 2.192 178.293 176.094 0.011 0.000 1.053 99 V CA 2.261 64.463 62.300 -0.164 0.000 1.027 99 V CB -1.228 30.519 31.823 -0.127 0.000 0.646 99 V HN 0.763 nan 8.190 nan 0.000 0.447 100 W N 1.198 122.493 121.300 -0.009 0.000 2.333 100 W HA -0.202 4.459 4.660 0.001 0.000 0.316 100 W C 2.415 178.903 176.519 -0.051 0.000 1.215 100 W CA 2.327 59.676 57.345 0.007 0.000 1.278 100 W CB -0.225 29.256 29.460 0.035 0.000 1.154 100 W HN 0.366 nan 8.180 nan 0.000 0.486 101 E N -0.390 119.848 120.200 0.063 0.000 2.051 101 E HA -0.263 4.088 4.350 0.001 0.000 0.192 101 E C 2.042 178.550 176.600 -0.153 0.000 0.991 101 E CA 1.281 57.608 56.400 -0.121 0.000 0.799 101 E CB -0.378 29.035 29.700 -0.477 0.000 0.748 101 E HN 0.182 nan 8.360 nan 0.000 0.449 102 Q N 0.274 119.980 119.800 -0.156 0.000 2.435 102 Q HA -0.013 4.328 4.340 0.001 0.000 0.207 102 Q C 0.153 176.082 176.000 -0.119 0.000 0.956 102 Q CA 0.471 56.202 55.803 -0.119 0.000 0.917 102 Q CB 0.208 28.870 28.738 -0.127 0.000 0.997 102 Q HN 0.240 nan 8.270 nan 0.000 0.497 103 K N 0.208 120.503 120.400 -0.175 0.000 3.192 103 K HA -0.092 4.228 4.320 0.001 0.000 0.278 103 K C -0.599 175.930 176.600 -0.117 0.000 1.164 103 K CA 0.325 56.492 56.287 -0.200 0.000 0.816 103 K CB -1.924 30.484 32.500 -0.153 0.000 1.256 103 K HN 0.086 nan 8.250 nan 0.000 0.497 104 S N 0.472 116.110 115.700 -0.105 0.000 2.576 104 S HA 0.154 4.625 4.470 0.001 0.000 0.276 104 S C 1.234 175.793 174.600 -0.069 0.000 1.339 104 S CA -0.698 57.464 58.200 -0.064 0.000 1.039 104 S CB 1.739 64.897 63.200 -0.070 0.000 0.902 104 S HN 0.278 nan 8.310 nan 0.000 0.516 105 R N 0.964 121.398 120.500 -0.109 0.000 2.254 105 R HA 0.170 4.511 4.340 0.001 0.000 0.193 105 R C 0.608 176.880 176.300 -0.047 0.000 0.929 105 R CA 0.300 56.280 56.100 -0.200 0.000 1.038 105 R CB 0.115 30.002 30.300 -0.688 0.000 1.009 105 R HN 0.737 nan 8.270 nan 0.000 0.512 106 G N 0.055 108.878 108.800 0.038 0.000 2.563 106 G HA2 0.519 4.480 3.960 0.001 0.000 0.302 106 G HA3 0.519 4.480 3.960 0.001 0.000 0.302 106 G C -1.652 173.360 174.900 0.186 0.000 1.301 106 G CA -0.329 44.883 45.100 0.187 0.000 0.965 106 G HN -0.038 nan 8.290 nan 0.000 0.480 107 V N 1.167 121.237 119.914 0.260 0.000 2.525 107 V HA 0.403 4.523 4.120 0.001 0.000 0.299 107 V C -0.390 175.797 176.094 0.156 0.000 1.034 107 V CA -0.667 61.775 62.300 0.236 0.000 0.863 107 V CB 1.676 33.750 31.823 0.419 0.000 0.999 107 V HN 0.577 nan 8.190 nan 0.000 0.423 108 V N 6.233 126.173 119.914 0.044 0.000 2.370 108 V HA 0.474 4.595 4.120 0.001 0.000 0.279 108 V C 0.001 175.906 176.094 -0.315 0.000 1.029 108 V CA -0.291 61.950 62.300 -0.099 0.000 0.870 108 V CB 1.488 33.122 31.823 -0.316 0.000 0.984 108 V HN 0.905 nan 8.190 nan 0.000 0.451 109 M N 5.740 125.096 119.600 -0.407 0.000 2.167 109 M HA 0.485 4.965 4.480 0.001 0.000 0.333 109 M C -0.291 175.778 176.300 -0.385 0.000 1.030 109 M CA -0.348 54.551 55.300 -0.669 0.000 0.963 109 M CB 1.081 33.267 32.600 -0.692 0.000 1.589 109 M HN 0.567 nan 8.290 nan 0.000 0.431 110 L N 3.904 124.848 121.223 -0.465 0.000 2.728 110 L HA 0.287 4.628 4.340 0.001 0.000 0.238 110 L C -0.084 176.643 176.870 -0.239 0.000 1.143 110 L CA -0.245 54.386 54.840 -0.348 0.000 0.937 110 L CB -0.567 41.111 42.059 -0.636 0.000 1.225 110 L HN 0.750 nan 8.230 nan 0.000 0.507 111 N N -0.977 117.642 118.700 -0.135 0.000 2.577 111 N HA 0.495 5.235 4.740 0.001 0.000 0.285 111 N C -0.572 175.066 175.510 0.214 0.000 1.309 111 N CA -0.976 52.066 53.050 -0.013 0.000 0.798 111 N CB 1.238 39.685 38.487 -0.066 0.000 1.463 111 N HN -0.130 nan 8.380 nan 0.000 0.518 112 R N 0.062 120.688 120.500 0.210 0.000 2.598 112 R HA 0.347 4.688 4.340 0.001 0.000 0.279 112 R C 0.710 177.152 176.300 0.238 0.000 0.984 112 R CA -0.916 55.363 56.100 0.298 0.000 0.999 112 R CB 1.540 31.967 30.300 0.212 0.000 1.114 112 R HN 0.405 nan 8.270 nan 0.000 0.493 113 V N 1.528 121.610 119.914 0.280 0.000 2.278 113 V HA -0.233 3.888 4.120 0.001 0.000 0.251 113 V C 1.195 177.364 176.094 0.125 0.000 1.062 113 V CA 1.774 64.189 62.300 0.191 0.000 1.038 113 V CB -0.259 31.657 31.823 0.156 0.000 0.646 113 V HN 0.650 nan 8.190 nan 0.000 0.447 114 M N 0.116 119.786 119.600 0.117 0.000 2.205 114 M HA 0.399 4.879 4.480 0.001 0.000 0.344 114 M C -1.000 175.354 176.300 0.090 0.000 1.085 114 M CA 0.057 55.410 55.300 0.090 0.000 1.001 114 M CB 1.109 33.751 32.600 0.069 0.000 1.626 114 M HN 0.259 nan 8.290 nan 0.000 0.442 115 E N 4.159 124.408 120.200 0.081 0.000 2.278 115 E HA 0.285 4.635 4.350 0.001 0.000 0.272 115 E C -1.034 175.611 176.600 0.076 0.000 0.890 115 E CA -0.869 55.576 56.400 0.076 0.000 0.770 115 E CB 1.681 31.420 29.700 0.065 0.000 1.212 115 E HN 0.626 nan 8.360 nan 0.000 0.415 116 K N 1.284 121.727 120.400 0.072 0.000 3.077 116 K HA -0.300 4.021 4.320 0.001 0.000 0.264 116 K C 0.766 177.403 176.600 0.062 0.000 1.008 116 K CA 0.797 57.125 56.287 0.068 0.000 0.740 116 K CB -1.504 31.045 32.500 0.082 0.000 1.273 116 K HN 1.087 nan 8.250 nan 0.000 0.477 117 G N -1.594 107.239 108.800 0.056 0.000 2.225 117 G HA2 -0.343 3.618 3.960 0.001 0.000 0.254 117 G HA3 -0.343 3.618 3.960 0.001 0.000 0.254 117 G C 0.108 175.038 174.900 0.051 0.000 0.988 117 G CA 0.363 45.492 45.100 0.049 0.000 0.625 117 G HN 0.435 nan 8.290 nan 0.000 0.527 118 S N 0.039 115.776 115.700 0.062 0.000 2.593 118 S HA 0.696 5.167 4.470 0.001 0.000 0.297 118 S C 0.224 174.863 174.600 0.065 0.000 1.112 118 S CA -0.698 57.541 58.200 0.065 0.000 1.043 118 S CB 1.751 65.002 63.200 0.084 0.000 1.054 118 S HN 0.394 nan 8.310 nan 0.000 0.516 119 L N 3.320 124.576 121.223 0.055 0.000 2.401 119 L HA 0.230 4.570 4.340 0.001 0.000 0.283 119 L C 1.228 178.128 176.870 0.049 0.000 1.151 119 L CA -0.283 54.586 54.840 0.048 0.000 0.942 119 L CB 0.012 42.089 42.059 0.030 0.000 1.283 119 L HN 0.558 nan 8.230 nan 0.000 0.442 120 K N 0.921 121.364 120.400 0.071 0.000 2.486 120 K HA 0.087 4.407 4.320 0.001 0.000 0.194 120 K C 0.126 176.762 176.600 0.060 0.000 1.033 120 K CA 0.237 56.572 56.287 0.080 0.000 1.004 120 K CB 0.089 32.644 32.500 0.092 0.000 0.798 120 K HN 0.567 nan 8.250 nan 0.000 0.495 121 C N -0.454 118.882 119.300 0.060 0.000 3.279 121 C HA 0.530 4.991 4.460 0.001 0.000 0.386 121 C C -0.816 174.220 174.990 0.077 0.000 1.081 121 C CA -1.056 58.002 59.018 0.066 0.000 1.192 121 C CB 0.721 28.566 27.740 0.174 0.000 1.552 121 C HN 0.442 nan 8.230 nan 0.000 0.559 122 A N 3.087 125.940 122.820 0.055 0.000 2.346 122 A HA 0.532 4.853 4.320 0.001 0.000 0.252 122 A C 0.110 177.753 177.584 0.097 0.000 1.089 122 A CA 0.113 52.185 52.037 0.058 0.000 0.797 122 A CB 0.208 19.232 19.000 0.041 0.000 1.047 122 A HN 1.049 nan 8.150 nan 0.000 0.494 123 Q N 0.823 120.594 119.800 -0.048 0.000 2.513 123 Q HA 0.261 4.601 4.340 0.001 0.000 0.227 123 Q C -0.355 175.488 176.000 -0.262 0.000 1.257 123 Q CA 0.445 56.061 55.803 -0.312 0.000 0.915 123 Q CB -0.517 28.019 28.738 -0.338 0.000 1.507 123 Q HN 0.699 nan 8.270 nan 0.000 0.543 124 Y N 1.325 121.590 120.300 -0.058 0.000 2.458 124 Y HA 0.366 4.916 4.550 0.001 0.000 0.256 124 Y C -0.566 175.662 175.900 0.548 0.000 1.159 124 Y CA -1.298 56.940 58.100 0.229 0.000 1.261 124 Y CB -0.338 38.167 38.460 0.075 0.000 1.119 124 Y HN 0.399 nan 8.280 nan 0.000 0.524 125 W N 1.017 122.154 121.300 -0.272 0.000 2.719 125 W HA 0.820 5.481 4.660 0.001 0.000 0.352 125 W C -3.103 173.325 176.519 -0.150 0.000 1.085 125 W CA -3.233 54.003 57.345 -0.182 0.000 1.187 125 W CB 0.759 29.974 29.460 -0.409 0.000 1.417 125 W HN -0.310 nan 8.180 nan 0.000 0.557 126 P HA 0.116 nan 4.420 nan 0.000 0.280 126 P C -0.238 176.963 177.300 -0.164 0.000 1.244 126 P CA 0.087 63.059 63.100 -0.214 0.000 0.784 126 P CB 1.677 33.302 31.700 -0.126 0.000 0.913 127 Q N 1.499 121.162 119.800 -0.229 0.000 2.403 127 Q HA 0.027 4.367 4.340 0.001 0.000 0.203 127 Q C 0.444 176.419 176.000 -0.043 0.000 0.932 127 Q CA 0.660 56.402 55.803 -0.103 0.000 0.945 127 Q CB 0.066 28.708 28.738 -0.160 0.000 1.045 127 Q HN 0.523 nan 8.270 nan 0.000 0.511 128 K N -2.368 117.997 120.400 -0.057 0.000 2.568 128 K HA 0.264 4.585 4.320 0.001 0.000 0.273 128 K C -0.573 176.003 176.600 -0.041 0.000 0.951 128 K CA -0.618 55.648 56.287 -0.035 0.000 0.854 128 K CB 0.984 33.461 32.500 -0.038 0.000 1.424 128 K HN -0.310 nan 8.250 nan 0.000 0.427 129 E N 1.144 121.327 120.200 -0.029 0.000 2.097 129 E HA -0.225 4.125 4.350 0.001 0.000 0.196 129 E C 0.807 177.381 176.600 -0.042 0.000 1.000 129 E CA 2.274 58.655 56.400 -0.031 0.000 0.804 129 E CB -0.024 29.663 29.700 -0.022 0.000 0.740 129 E HN 0.629 nan 8.360 nan 0.000 0.454 130 E N 0.275 120.450 120.200 -0.043 0.000 2.358 130 E HA -0.003 4.347 4.350 0.001 0.000 0.195 130 E C 0.154 176.718 176.600 -0.060 0.000 1.010 130 E CA 0.657 57.030 56.400 -0.046 0.000 0.856 130 E CB 0.159 29.834 29.700 -0.042 0.000 0.795 130 E HN 0.006 nan 8.360 nan 0.000 0.504 131 K N 2.232 122.590 120.400 -0.070 0.000 2.526 131 K HA 0.145 4.465 4.320 0.001 0.000 0.214 131 K C -0.796 175.737 176.600 -0.111 0.000 1.088 131 K CA -0.293 55.941 56.287 -0.089 0.000 1.058 131 K CB 0.588 33.035 32.500 -0.088 0.000 1.653 131 K HN 0.077 nan 8.250 nan 0.000 0.521 132 E N 1.159 121.291 120.200 -0.114 0.000 2.436 132 E HA 0.007 4.358 4.350 0.001 0.000 0.262 132 E C 0.111 176.587 176.600 -0.207 0.000 1.063 132 E CA 0.525 56.837 56.400 -0.146 0.000 0.944 132 E CB 0.425 30.040 29.700 -0.143 0.000 0.950 132 E HN 0.248 nan 8.360 nan 0.000 0.444 133 M N 1.699 121.132 119.600 -0.279 0.000 2.300 133 M HA 0.404 4.884 4.480 0.001 0.000 0.348 133 M C -0.640 175.284 176.300 -0.628 0.000 1.151 133 M CA -0.465 54.556 55.300 -0.465 0.000 1.046 133 M CB 0.922 33.225 32.600 -0.494 0.000 1.647 133 M HN 0.379 nan 8.290 nan 0.000 0.451 134 I N 2.890 123.091 120.570 -0.615 0.000 2.389 134 I HA 0.342 4.512 4.170 0.001 0.000 0.288 134 I C -1.240 174.527 176.117 -0.582 0.000 0.999 134 I CA -0.233 60.755 61.300 -0.520 0.000 1.129 134 I CB 1.254 39.103 38.000 -0.251 0.000 1.288 134 I HN 0.449 nan 8.210 nan 0.000 0.444 135 F N 5.154 125.091 119.950 -0.022 0.000 2.334 135 F HA 0.357 4.884 4.527 0.000 0.000 0.367 135 F C 1.418 177.216 175.800 -0.004 0.000 1.115 135 F CA -0.502 57.502 58.000 0.007 0.000 1.116 135 F CB 0.599 39.635 39.000 0.060 0.000 1.230 135 F HN 0.527 nan 8.300 nan 0.000 0.484 136 E N 1.456 121.710 120.200 0.090 0.000 2.072 136 E HA -0.199 4.152 4.350 0.001 0.000 0.191 136 E C 1.735 178.378 176.600 0.071 0.000 0.985 136 E CA 1.400 57.829 56.400 0.048 0.000 0.801 136 E CB -0.035 29.676 29.700 0.018 0.000 0.750 136 E HN 0.717 nan 8.360 nan 0.000 0.452 137 D N 0.808 121.263 120.400 0.092 0.000 2.149 137 D HA -0.189 4.451 4.640 0.001 0.000 0.194 137 D C 1.782 178.143 176.300 0.101 0.000 1.001 137 D CA 2.138 56.193 54.000 0.091 0.000 0.849 137 D CB -0.702 40.152 40.800 0.091 0.000 0.939 137 D HN 0.256 nan 8.370 nan 0.000 0.449 138 T N -4.426 110.203 114.554 0.125 0.000 3.134 138 T HA 0.187 4.538 4.350 0.001 0.000 0.260 138 T C 0.371 175.110 174.700 0.065 0.000 1.027 138 T CA -0.013 62.147 62.100 0.101 0.000 0.913 138 T CB -0.675 68.265 68.868 0.120 0.000 1.046 138 T HN 0.141 nan 8.240 nan 0.000 0.553 139 N N 0.432 119.173 118.700 0.067 0.000 2.727 139 N HA -0.113 4.628 4.740 0.001 0.000 0.251 139 N C -1.385 174.111 175.510 -0.024 0.000 1.040 139 N CA 0.263 53.319 53.050 0.010 0.000 0.712 139 N CB -1.375 37.098 38.487 -0.024 0.000 0.912 139 N HN 0.388 nan 8.380 nan 0.000 0.545 140 L N 0.097 121.355 121.223 0.058 0.000 2.409 140 L HA 0.565 4.905 4.340 0.001 0.000 0.262 140 L C 0.112 177.022 176.870 0.068 0.000 0.992 140 L CA -0.590 54.281 54.840 0.051 0.000 0.817 140 L CB 1.844 44.020 42.059 0.194 0.000 1.350 140 L HN 0.218 nan 8.230 nan 0.000 0.411 141 K N 2.091 122.477 120.400 -0.023 0.000 2.318 141 K HA 0.795 5.115 4.320 0.001 0.000 0.249 141 K C -1.859 174.687 176.600 -0.091 0.000 0.942 141 K CA -0.658 55.570 56.287 -0.098 0.000 0.808 141 K CB 2.259 34.694 32.500 -0.109 0.000 1.189 141 K HN 0.437 nan 8.250 nan 0.000 0.428 142 L N 2.271 123.396 121.223 -0.164 0.000 2.409 142 L HA 0.500 4.840 4.340 0.001 0.000 0.272 142 L C -1.516 175.254 176.870 -0.166 0.000 0.980 142 L CA 0.104 54.828 54.840 -0.194 0.000 0.826 142 L CB 2.335 44.226 42.059 -0.281 0.000 1.268 142 L HN 0.686 nan 8.230 nan 0.000 0.407 143 T N 4.856 119.337 114.554 -0.122 0.000 2.841 143 T HA 0.440 4.790 4.350 0.001 0.000 0.283 143 T C -0.770 173.895 174.700 -0.059 0.000 1.000 143 T CA -0.475 61.574 62.100 -0.086 0.000 0.977 143 T CB 1.570 70.399 68.868 -0.064 0.000 0.979 143 T HN 0.534 nan 8.240 nan 0.000 0.446 144 L N 4.425 125.625 121.223 -0.038 0.000 2.562 144 L HA 0.157 4.498 4.340 0.001 0.000 0.271 144 L C 0.604 177.466 176.870 -0.013 0.000 1.167 144 L CA 0.273 55.109 54.840 -0.006 0.000 0.917 144 L CB -0.269 41.798 42.059 0.013 0.000 1.187 144 L HN 0.600 nan 8.230 nan 0.000 0.482 145 I N 2.403 122.967 120.570 -0.010 0.000 2.731 145 I HA 0.161 4.331 4.170 0.001 0.000 0.260 145 I C 0.862 176.975 176.117 -0.006 0.000 1.138 145 I CA 1.036 62.330 61.300 -0.010 0.000 1.461 145 I CB -1.058 36.936 38.000 -0.009 0.000 1.128 145 I HN 0.800 nan 8.210 nan 0.000 0.438 146 S N 0.286 115.984 115.700 -0.004 0.000 2.656 146 S HA 0.516 4.986 4.470 0.001 0.000 0.265 146 S C -1.079 173.521 174.600 -0.000 0.000 1.110 146 S CA -0.978 57.221 58.200 -0.002 0.000 0.821 146 S CB 2.006 65.203 63.200 -0.006 0.000 1.099 146 S HN 0.266 nan 8.310 nan 0.000 0.471 147 E N -0.107 120.094 120.200 0.002 0.000 2.433 147 E HA 0.711 5.062 4.350 0.001 0.000 0.273 147 E C -1.960 174.631 176.600 -0.015 0.000 0.950 147 E CA -0.881 55.518 56.400 -0.002 0.000 0.796 147 E CB 1.724 31.439 29.700 0.024 0.000 1.330 147 E HN 0.508 nan 8.360 nan 0.000 0.455 148 D N 1.267 121.649 120.400 -0.029 0.000 2.421 148 D HA 0.297 4.938 4.640 0.001 0.000 0.254 148 D C -1.234 175.004 176.300 -0.102 0.000 1.238 148 D CA -0.412 53.559 54.000 -0.050 0.000 0.919 148 D CB 0.735 41.516 40.800 -0.032 0.000 1.152 148 D HN 0.503 nan 8.370 nan 0.000 0.552 149 I N 4.094 124.601 120.570 -0.105 0.000 2.325 149 I HA 0.235 4.406 4.170 0.001 0.000 0.291 149 I C 0.864 176.842 176.117 -0.233 0.000 1.019 149 I CA -0.563 60.645 61.300 -0.154 0.000 1.302 149 I CB 0.799 38.747 38.000 -0.085 0.000 1.401 149 I HN 0.094 nan 8.210 nan 0.000 0.485 150 K N 3.193 123.339 120.400 -0.424 0.000 2.288 150 K HA 0.400 4.720 4.320 0.001 0.000 0.234 150 K C 1.149 177.577 176.600 -0.287 0.000 1.037 150 K CA -0.423 55.591 56.287 -0.454 0.000 0.914 150 K CB 1.164 33.088 32.500 -0.959 0.000 1.197 150 K HN 0.606 nan 8.250 nan 0.000 0.471 151 T N -2.182 112.294 114.554 -0.130 0.000 2.951 151 T HA -0.133 4.218 4.350 0.001 0.000 0.268 151 T C 1.622 176.363 174.700 0.069 0.000 1.073 151 T CA 1.197 63.304 62.100 0.011 0.000 1.134 151 T CB -0.326 68.622 68.868 0.132 0.000 0.884 151 T HN 0.705 nan 8.240 nan 0.000 0.479 152 Y N 0.336 120.579 120.300 -0.094 0.000 2.500 152 Y HA 0.557 5.108 4.550 0.001 0.000 0.246 152 Y C 0.102 175.946 175.900 -0.093 0.000 1.146 152 Y CA -2.064 55.996 58.100 -0.067 0.000 1.230 152 Y CB 0.224 38.668 38.460 -0.027 0.000 1.214 152 Y HN 0.393 nan 8.280 nan 0.000 0.526 153 Y N -2.117 117.948 120.300 -0.390 0.000 2.677 153 Y HA 0.770 5.320 4.550 0.001 0.000 0.334 153 Y C -1.584 174.228 175.900 -0.147 0.000 1.196 153 Y CA -1.624 56.300 58.100 -0.293 0.000 1.059 153 Y CB 1.048 39.336 38.460 -0.287 0.000 1.315 153 Y HN -0.138 nan 8.280 nan 0.000 0.455 154 T N 2.078 116.661 114.554 0.049 0.000 2.916 154 T HA 0.568 4.919 4.350 0.001 0.000 0.298 154 T C -1.465 173.323 174.700 0.147 0.000 1.031 154 T CA -0.745 61.343 62.100 -0.020 0.000 0.993 154 T CB 1.773 70.645 68.868 0.005 0.000 1.045 154 T HN 0.642 nan 8.240 nan 0.000 0.454 155 V N 4.082 124.032 119.914 0.060 0.000 2.370 155 V HA 0.499 4.619 4.120 0.001 0.000 0.279 155 V C 0.256 176.300 176.094 -0.084 0.000 1.029 155 V CA -0.809 61.452 62.300 -0.066 0.000 0.870 155 V CB 0.909 32.686 31.823 -0.077 0.000 0.984 155 V HN 0.685 nan 8.190 nan 0.000 0.451 156 R N 3.513 123.945 120.500 -0.114 0.000 2.460 156 R HA 0.482 4.822 4.340 0.001 0.000 0.303 156 R C -0.539 175.703 176.300 -0.096 0.000 0.968 156 R CA -0.643 55.421 56.100 -0.060 0.000 0.889 156 R CB 2.109 32.394 30.300 -0.025 0.000 1.123 156 R HN 0.698 nan 8.270 nan 0.000 0.455 157 Q N 3.025 122.791 119.800 -0.056 0.000 2.278 157 Q HA 0.282 4.623 4.340 0.001 0.000 0.257 157 Q C -1.287 174.702 176.000 -0.017 0.000 0.928 157 Q CA -0.672 55.107 55.803 -0.041 0.000 0.932 157 Q CB 0.998 29.718 28.738 -0.031 0.000 1.221 157 Q HN 0.241 nan 8.270 nan 0.000 0.434 158 L N 3.084 124.302 121.223 -0.008 0.000 2.342 158 L HA 0.439 4.779 4.340 0.001 0.000 0.271 158 L C -0.543 176.322 176.870 -0.009 0.000 1.008 158 L CA -0.334 54.496 54.840 -0.016 0.000 0.818 158 L CB 1.949 44.002 42.059 -0.010 0.000 1.296 158 L HN 0.670 nan 8.230 nan 0.000 0.427 159 E N 2.855 123.039 120.200 -0.026 0.000 2.158 159 E HA 0.435 4.786 4.350 0.001 0.000 0.271 159 E C -1.584 175.011 176.600 -0.008 0.000 0.911 159 E CA -0.492 55.908 56.400 0.002 0.000 0.767 159 E CB 1.352 31.053 29.700 0.001 0.000 1.120 159 E HN 0.519 nan 8.360 nan 0.000 0.405 160 L N 4.464 125.731 121.223 0.072 0.000 2.296 160 L HA 0.444 4.785 4.340 0.001 0.000 0.286 160 L C -0.809 176.186 176.870 0.209 0.000 1.023 160 L CA -0.471 54.442 54.840 0.121 0.000 0.812 160 L CB 1.466 43.684 42.059 0.264 0.000 1.223 160 L HN 0.707 nan 8.230 nan 0.000 0.421 161 E N 3.916 124.149 120.200 0.054 0.000 2.165 161 E HA 0.122 4.473 4.350 0.001 0.000 0.266 161 E C -0.800 175.638 176.600 -0.271 0.000 0.889 161 E CA -0.751 55.621 56.400 -0.047 0.000 0.756 161 E CB 1.319 30.994 29.700 -0.041 0.000 1.131 161 E HN 0.499 nan 8.360 nan 0.000 0.411 162 N N 5.316 123.632 118.700 -0.639 0.000 2.421 162 N HA -0.024 4.716 4.740 0.001 0.000 0.260 162 N C 0.586 175.890 175.510 -0.343 0.000 1.173 162 N CA -0.098 52.490 53.050 -0.771 0.000 0.960 162 N CB 0.354 37.875 38.487 -1.610 0.000 1.273 162 N HN 0.549 nan 8.380 nan 0.000 0.497 163 L N 2.613 123.699 121.223 -0.228 0.000 2.263 163 L HA -0.143 4.198 4.340 0.001 0.000 0.216 163 L C 2.445 179.250 176.870 -0.109 0.000 1.111 163 L CA 1.653 56.414 54.840 -0.132 0.000 0.773 163 L CB -1.449 40.553 42.059 -0.094 0.000 0.906 163 L HN 0.761 nan 8.230 nan 0.000 0.439 164 T N -3.829 110.647 114.554 -0.131 0.000 2.978 164 T HA -0.091 4.260 4.350 0.001 0.000 0.262 164 T C 1.643 176.309 174.700 -0.058 0.000 1.063 164 T CA 1.415 63.468 62.100 -0.079 0.000 1.140 164 T CB -0.192 68.638 68.868 -0.064 0.000 0.886 164 T HN 0.432 nan 8.240 nan 0.000 0.470 165 T N -1.552 112.956 114.554 -0.076 0.000 3.023 165 T HA 0.242 4.592 4.350 0.001 0.000 0.253 165 T C 0.878 175.572 174.700 -0.011 0.000 1.038 165 T CA 0.154 62.242 62.100 -0.019 0.000 0.962 165 T CB -0.371 68.509 68.868 0.020 0.000 1.018 165 T HN 0.531 nan 8.240 nan 0.000 0.521 166 Q N 0.770 120.542 119.800 -0.046 0.000 2.480 166 Q HA -0.202 4.139 4.340 0.001 0.000 0.265 166 Q C -0.051 175.963 176.000 0.024 0.000 1.072 166 Q CA 0.868 56.654 55.803 -0.028 0.000 1.018 166 Q CB -1.650 27.081 28.738 -0.012 0.000 1.433 166 Q HN 0.834 nan 8.270 nan 0.000 0.513 167 E N 0.373 120.609 120.200 0.060 0.000 2.349 167 E HA 0.329 4.680 4.350 0.001 0.000 0.265 167 E C -0.599 176.179 176.600 0.298 0.000 1.064 167 E CA 0.151 56.685 56.400 0.223 0.000 0.886 167 E CB 1.050 30.982 29.700 0.385 0.000 1.036 167 E HN 0.048 nan 8.360 nan 0.000 0.413 168 T N 3.033 117.790 114.554 0.339 0.000 2.893 168 T HA 0.515 4.866 4.350 0.001 0.000 0.293 168 T C -0.935 173.925 174.700 0.265 0.000 1.027 168 T CA -0.595 61.671 62.100 0.276 0.000 0.988 168 T CB 1.048 69.995 68.868 0.132 0.000 1.043 168 T HN 0.409 nan 8.240 nan 0.000 0.461 169 R N 1.371 122.020 120.500 0.248 0.000 2.725 169 R HA 0.399 4.740 4.340 0.001 0.000 0.277 169 R C -0.941 175.409 176.300 0.084 0.000 0.987 169 R CA -0.914 55.247 56.100 0.101 0.000 0.901 169 R CB 2.332 32.637 30.300 0.007 0.000 1.207 169 R HN 0.574 nan 8.270 nan 0.000 0.463 170 E N 3.305 123.528 120.200 0.038 0.000 2.259 170 E HA 0.208 4.559 4.350 0.001 0.000 0.281 170 E C -0.641 175.975 176.600 0.027 0.000 1.027 170 E CA -0.486 55.932 56.400 0.030 0.000 0.838 170 E CB 0.770 30.477 29.700 0.012 0.000 1.066 170 E HN 0.272 nan 8.360 nan 0.000 0.401 171 I N 4.761 125.367 120.570 0.061 0.000 2.404 171 I HA 0.247 4.418 4.170 0.001 0.000 0.293 171 I C -0.402 175.753 176.117 0.062 0.000 0.992 171 I CA -1.010 60.353 61.300 0.106 0.000 1.149 171 I CB 0.968 39.124 38.000 0.261 0.000 1.315 171 I HN 0.487 nan 8.210 nan 0.000 0.446 172 L N 5.810 127.048 121.223 0.025 0.000 2.289 172 L HA 0.356 4.696 4.340 0.001 0.000 0.285 172 L C 0.223 177.019 176.870 -0.124 0.000 1.049 172 L CA -0.165 54.594 54.840 -0.135 0.000 0.804 172 L CB 0.297 42.248 42.059 -0.181 0.000 1.195 172 L HN 0.450 nan 8.230 nan 0.000 0.428 173 H N 4.183 123.033 119.070 -0.367 0.000 2.551 173 H HA 0.337 4.893 4.556 0.001 0.000 0.321 173 H C -1.407 173.643 175.328 -0.464 0.000 1.028 173 H CA -0.522 55.370 56.048 -0.260 0.000 1.215 173 H CB 0.697 30.321 29.762 -0.230 0.000 1.414 173 H HN 0.352 nan 8.280 nan 0.000 0.480 174 F N 4.678 124.526 119.950 -0.169 0.000 2.361 174 F HA 0.147 4.674 4.527 0.001 0.000 0.364 174 F C 0.428 176.266 175.800 0.064 0.000 1.120 174 F CA -0.686 57.318 58.000 0.006 0.000 1.102 174 F CB 0.551 39.496 39.000 -0.092 0.000 1.183 174 F HN 0.550 nan 8.300 nan 0.000 0.476 175 H N 3.953 123.114 119.070 0.152 0.000 2.581 175 H HA 0.234 4.791 4.556 0.001 0.000 0.308 175 H C -1.587 173.849 175.328 0.179 0.000 1.040 175 H CA -1.328 54.741 56.048 0.035 0.000 1.231 175 H CB 0.348 30.084 29.762 -0.043 0.000 1.396 175 H HN 0.530 nan 8.280 nan 0.000 0.467 176 Y N 4.166 124.532 120.300 0.111 0.000 2.350 176 Y HA 0.182 4.732 4.550 0.001 0.000 0.340 176 Y C 0.932 176.872 175.900 0.067 0.000 1.006 176 Y CA -0.024 57.995 58.100 -0.134 0.000 1.166 176 Y CB 1.006 39.155 38.460 -0.517 0.000 1.168 176 Y HN 0.690 nan 8.280 nan 0.000 0.502 177 T N -1.278 113.381 114.554 0.175 0.000 3.132 177 T HA 0.094 4.445 4.350 0.001 0.000 0.274 177 T C 0.508 175.346 174.700 0.229 0.000 1.011 177 T CA 0.419 62.583 62.100 0.107 0.000 0.899 177 T CB -0.350 68.435 68.868 -0.138 0.000 1.089 177 T HN 0.612 nan 8.240 nan 0.000 0.543 178 T N -2.508 112.305 114.554 0.431 0.000 3.337 178 T HA 0.247 4.598 4.350 0.001 0.000 0.299 178 T C -0.579 174.379 174.700 0.429 0.000 0.998 178 T CA -0.654 61.661 62.100 0.358 0.000 0.948 178 T CB -0.190 68.854 68.868 0.294 0.000 1.170 178 T HN 0.367 nan 8.240 nan 0.000 0.508 179 W N 4.392 125.794 121.300 0.170 0.000 2.311 179 W HA 0.507 5.168 4.660 0.001 0.000 0.317 179 W C -3.096 173.367 176.519 -0.094 0.000 1.065 179 W CA -3.415 53.852 57.345 -0.128 0.000 1.364 179 W CB 0.872 30.041 29.460 -0.485 0.000 1.233 179 W HN 0.031 nan 8.180 nan 0.000 0.409 180 P HA -0.054 nan 4.420 nan 0.000 0.268 180 P C -0.085 177.241 177.300 0.044 0.000 1.205 180 P CA 0.258 63.445 63.100 0.144 0.000 0.771 180 P CB 0.707 32.480 31.700 0.122 0.000 0.858 181 D N 2.321 122.695 120.400 -0.043 0.000 2.488 181 D HA -0.069 4.571 4.640 0.001 0.000 0.238 181 D C 0.415 176.681 176.300 -0.057 0.000 1.138 181 D CA 0.317 54.199 54.000 -0.197 0.000 0.873 181 D CB -0.161 40.539 40.800 -0.166 0.000 1.183 181 D HN 0.315 nan 8.370 nan 0.000 0.458 182 F N -0.540 119.355 119.950 -0.092 0.000 3.093 182 F HA -0.213 4.314 4.527 0.001 0.000 0.283 182 F C 1.115 176.899 175.800 -0.026 0.000 0.848 182 F CA 1.069 59.029 58.000 -0.066 0.000 1.059 182 F CB -1.630 37.336 39.000 -0.057 0.000 1.191 182 F HN 0.340 nan 8.300 nan 0.000 0.514 183 G N -0.815 108.065 108.800 0.134 0.000 3.016 183 G HA2 0.754 4.714 3.960 0.001 0.000 0.270 183 G HA3 0.754 4.714 3.960 0.001 0.000 0.270 183 G C -0.577 174.453 174.900 0.216 0.000 1.352 183 G CA -0.132 45.056 45.100 0.146 0.000 1.060 183 G HN 0.626 nan 8.290 nan 0.000 0.538 184 V N -2.880 116.989 119.914 -0.076 0.000 3.019 184 V HA 0.776 4.896 4.120 0.001 0.000 0.317 184 V C -2.647 172.800 176.094 -1.079 0.000 1.094 184 V CA -2.548 59.384 62.300 -0.614 0.000 1.000 184 V CB 1.631 33.082 31.823 -0.620 0.000 1.060 184 V HN 0.547 nan 8.190 nan 0.000 0.443 185 P HA 0.233 nan 4.420 nan 0.000 0.271 185 P C 0.476 177.412 177.300 -0.606 0.000 1.233 185 P CA -0.041 62.307 63.100 -1.253 0.000 0.789 185 P CB 0.487 31.396 31.700 -1.319 0.000 0.951 186 E N -0.334 119.695 120.200 -0.284 0.000 2.118 186 E HA -0.085 4.265 4.350 0.001 0.000 0.195 186 E C 0.405 176.946 176.600 -0.097 0.000 0.992 186 E CA 1.184 57.491 56.400 -0.156 0.000 0.804 186 E CB -0.059 29.577 29.700 -0.108 0.000 0.741 186 E HN 0.568 nan 8.360 nan 0.000 0.458 187 S N -2.084 113.577 115.700 -0.065 0.000 2.588 187 S HA 0.247 4.717 4.470 0.001 0.000 0.269 187 S C -2.611 172.095 174.600 0.177 0.000 1.157 187 S CA -1.381 56.848 58.200 0.050 0.000 0.824 187 S CB 1.750 64.936 63.200 -0.023 0.000 1.126 187 S HN -0.312 nan 8.310 nan 0.000 0.464 188 P HA -0.030 nan 4.420 nan 0.000 0.218 188 P C 1.535 178.729 177.300 -0.177 0.000 1.148 188 P CA 2.073 65.113 63.100 -0.099 0.000 0.822 188 P CB -0.201 31.295 31.700 -0.340 0.000 0.784 189 A N 0.055 122.776 122.820 -0.164 0.000 1.873 189 A HA -0.175 4.145 4.320 0.001 0.000 0.215 189 A C 2.340 179.865 177.584 -0.098 0.000 1.186 189 A CA 2.357 54.272 52.037 -0.204 0.000 0.616 189 A CB -1.519 17.483 19.000 0.002 0.000 0.823 189 A HN 0.334 nan 8.150 nan 0.000 0.442 190 S N -1.138 114.529 115.700 -0.055 0.000 2.406 190 S HA -0.101 4.370 4.470 0.001 0.000 0.228 190 S C 1.761 176.492 174.600 0.218 0.000 1.020 190 S CA 1.131 59.309 58.200 -0.036 0.000 0.965 190 S CB -0.694 62.216 63.200 -0.484 0.000 0.798 190 S HN 0.532 nan 8.310 nan 0.000 0.488 191 F N 2.752 122.754 119.950 0.086 0.000 2.075 191 F HA 0.059 4.587 4.527 0.001 0.000 0.297 191 F C 1.861 177.753 175.800 0.154 0.000 1.113 191 F CA 1.219 59.330 58.000 0.185 0.000 1.218 191 F CB -0.469 38.588 39.000 0.096 0.000 0.984 191 F HN 0.107 nan 8.300 nan 0.000 0.472 192 L N 0.287 121.328 121.223 -0.303 0.000 2.131 192 L HA -0.223 4.118 4.340 0.001 0.000 0.210 192 L C 2.244 178.982 176.870 -0.220 0.000 1.092 192 L CA 1.566 56.092 54.840 -0.524 0.000 0.759 192 L CB -0.996 40.268 42.059 -1.325 0.000 0.903 192 L HN 0.279 nan 8.230 nan 0.000 0.435 193 N N 0.502 119.166 118.700 -0.058 0.000 2.036 193 N HA -0.304 4.436 4.740 0.001 0.000 0.195 193 N C 1.807 177.339 175.510 0.036 0.000 1.037 193 N CA 1.740 54.874 53.050 0.140 0.000 0.855 193 N CB -0.306 38.345 38.487 0.273 0.000 1.033 193 N HN 0.249 nan 8.380 nan 0.000 0.423 194 F N 0.307 120.176 119.950 -0.135 0.000 2.134 194 F HA -0.069 4.458 4.527 0.001 0.000 0.299 194 F C 2.009 177.660 175.800 -0.249 0.000 1.097 194 F CA 0.990 58.791 58.000 -0.332 0.000 1.264 194 F CB -0.508 38.417 39.000 -0.125 0.000 1.001 194 F HN 0.197 nan 8.300 nan 0.000 0.479 195 L N -0.463 120.612 121.223 -0.248 0.000 2.083 195 L HA -0.165 4.176 4.340 0.001 0.000 0.209 195 L C 1.909 178.580 176.870 -0.332 0.000 1.083 195 L CA 1.890 56.526 54.840 -0.340 0.000 0.752 195 L CB -1.196 40.529 42.059 -0.556 0.000 0.899 195 L HN 0.119 nan 8.230 nan 0.000 0.433 196 F N -0.052 119.692 119.950 -0.343 0.000 2.206 196 F HA -0.069 4.458 4.527 0.001 0.000 0.298 196 F C 2.449 178.087 175.800 -0.269 0.000 1.090 196 F CA 1.276 59.120 58.000 -0.260 0.000 1.323 196 F CB -0.558 38.340 39.000 -0.170 0.000 1.028 196 F HN 0.031 nan 8.300 nan 0.000 0.492 197 K N 0.385 120.678 120.400 -0.178 0.000 2.074 197 K HA -0.150 4.170 4.320 0.001 0.000 0.209 197 K C 1.999 178.350 176.600 -0.415 0.000 1.048 197 K CA 1.244 57.386 56.287 -0.242 0.000 0.926 197 K CB -0.617 31.669 32.500 -0.357 0.000 0.713 197 K HN 0.080 nan 8.250 nan 0.000 0.444 198 V N 0.497 119.970 119.914 -0.735 0.000 2.261 198 V HA -0.253 3.867 4.120 0.001 0.000 0.246 198 V C 2.260 178.055 176.094 -0.499 0.000 1.047 198 V CA 1.965 63.664 62.300 -1.002 0.000 1.015 198 V CB -0.418 30.889 31.823 -0.860 0.000 0.642 198 V HN 0.308 nan 8.190 nan 0.000 0.446 199 R N -0.010 120.248 120.500 -0.404 0.000 2.080 199 R HA -0.175 4.166 4.340 0.001 0.000 0.236 199 R C 2.313 178.498 176.300 -0.191 0.000 1.137 199 R CA 1.792 57.706 56.100 -0.310 0.000 0.943 199 R CB -0.449 29.568 30.300 -0.471 0.000 0.846 199 R HN 0.582 nan 8.270 nan 0.000 0.431 200 E N 0.618 120.719 120.200 -0.164 0.000 2.209 200 E HA -0.173 4.177 4.350 0.001 0.000 0.196 200 E C 1.886 178.478 176.600 -0.013 0.000 0.993 200 E CA 1.544 57.909 56.400 -0.059 0.000 0.819 200 E CB -0.151 29.537 29.700 -0.020 0.000 0.745 200 E HN 0.371 nan 8.360 nan 0.000 0.477 201 S N -0.543 115.147 115.700 -0.017 0.000 2.547 201 S HA 0.009 4.480 4.470 0.001 0.000 0.235 201 S C 1.691 176.334 174.600 0.072 0.000 0.980 201 S CA 0.954 59.201 58.200 0.078 0.000 0.941 201 S CB -0.023 63.316 63.200 0.231 0.000 0.763 201 S HN 0.395 nan 8.310 nan 0.000 0.532 202 G N 0.436 109.261 108.800 0.042 0.000 2.253 202 G HA2 -0.325 3.636 3.960 0.001 0.000 0.251 202 G HA3 -0.325 3.636 3.960 0.001 0.000 0.251 202 G C 1.053 176.036 174.900 0.137 0.000 0.998 202 G CA 0.484 45.649 45.100 0.108 0.000 0.621 202 G HN 0.721 nan 8.290 nan 0.000 0.524 203 S N 0.191 115.923 115.700 0.053 0.000 2.481 203 S HA 0.180 4.650 4.470 0.001 0.000 0.231 203 S C 2.052 176.694 174.600 0.071 0.000 0.996 203 S CA 1.060 59.281 58.200 0.035 0.000 0.942 203 S CB -0.072 63.167 63.200 0.066 0.000 0.768 203 S HN 0.491 nan 8.310 nan 0.000 0.520 204 L N 1.180 122.416 121.223 0.023 0.000 2.554 204 L HA 0.130 4.471 4.340 0.001 0.000 0.226 204 L C 0.588 177.447 176.870 -0.018 0.000 1.137 204 L CA 0.045 54.872 54.840 -0.022 0.000 0.863 204 L CB -0.309 41.706 42.059 -0.073 0.000 0.985 204 L HN 0.097 nan 8.230 nan 0.000 0.451 205 S N 1.105 116.840 115.700 0.057 0.000 2.564 205 S HA 0.117 4.587 4.470 0.001 0.000 0.278 205 S C -1.288 173.253 174.600 -0.098 0.000 1.333 205 S CA -0.915 57.267 58.200 -0.031 0.000 1.048 205 S CB 0.960 64.143 63.200 -0.027 0.000 0.900 205 S HN 0.066 nan 8.310 nan 0.000 0.505 206 P HA -0.082 nan 4.420 nan 0.000 0.233 206 P C 1.124 178.327 177.300 -0.163 0.000 1.167 206 P CA 0.526 63.551 63.100 -0.126 0.000 0.770 206 P CB 0.094 31.731 31.700 -0.105 0.000 0.837 207 E N 0.457 120.507 120.200 -0.250 0.000 2.333 207 E HA -0.177 4.173 4.350 0.001 0.000 0.198 207 E C -0.156 176.182 176.600 -0.437 0.000 1.007 207 E CA 0.709 56.908 56.400 -0.334 0.000 0.845 207 E CB -0.938 28.543 29.700 -0.365 0.000 0.766 207 E HN 0.431 nan 8.360 nan 0.000 0.507 208 H N -0.181 118.853 119.070 -0.060 0.000 2.508 208 H HA 0.496 5.053 4.556 0.001 0.000 0.344 208 H C 0.737 176.017 175.328 -0.079 0.000 1.192 208 H CA -0.510 55.498 56.048 -0.066 0.000 1.290 208 H CB 1.306 31.036 29.762 -0.052 0.000 1.571 208 H HN 0.169 nan 8.280 nan 0.000 0.555 209 G N 0.908 109.743 108.800 0.059 0.000 2.771 209 G HA2 0.031 3.991 3.960 0.001 0.000 0.242 209 G HA3 0.031 3.991 3.960 0.001 0.000 0.242 209 G C -2.275 172.616 174.900 -0.014 0.000 1.233 209 G CA -0.884 44.209 45.100 -0.013 0.000 0.858 209 G HN 0.406 nan 8.290 nan 0.000 0.591 210 P HA 0.107 nan 4.420 nan 0.000 0.271 210 P C 0.351 177.630 177.300 -0.035 0.000 1.216 210 P CA -0.359 62.696 63.100 -0.075 0.000 0.771 210 P CB 1.040 32.688 31.700 -0.087 0.000 0.864 211 V N 4.995 124.902 119.914 -0.011 0.000 2.644 211 V HA -0.085 4.035 4.120 0.001 0.000 0.305 211 V C 0.262 176.395 176.094 0.066 0.000 1.053 211 V CA 0.324 62.655 62.300 0.051 0.000 1.186 211 V CB 0.420 32.307 31.823 0.107 0.000 0.895 211 V HN 0.203 nan 8.190 nan 0.000 0.490 212 V N 8.172 128.100 119.914 0.024 0.000 2.439 212 V HA 0.180 4.301 4.120 0.001 0.000 0.271 212 V C 0.185 176.317 176.094 0.063 0.000 1.040 212 V CA 0.016 62.319 62.300 0.005 0.000 1.002 212 V CB 1.038 32.788 31.823 -0.121 0.000 1.000 212 V HN 0.640 nan 8.190 nan 0.000 0.477 213 V N 6.088 126.032 119.914 0.051 0.000 2.459 213 V HA 0.610 4.731 4.120 0.001 0.000 0.295 213 V C -0.371 175.719 176.094 -0.007 0.000 1.029 213 V CA -0.605 61.666 62.300 -0.049 0.000 0.874 213 V CB 1.653 33.424 31.823 -0.086 0.000 0.985 213 V HN 1.146 nan 8.190 nan 0.000 0.438 214 H N 2.371 121.363 119.070 -0.130 0.000 3.012 214 H HA 0.821 5.378 4.556 0.001 0.000 0.367 214 H C -0.270 174.944 175.328 -0.189 0.000 1.211 214 H CA -0.396 55.574 56.048 -0.130 0.000 1.139 214 H CB 1.461 31.166 29.762 -0.095 0.000 1.838 214 H HN 0.764 nan 8.280 nan 0.000 0.550 215 C N 0.356 119.579 119.300 -0.130 0.000 4.212 215 C HA 0.626 5.086 4.460 0.001 0.000 0.235 215 C C 1.975 176.994 174.990 0.048 0.000 3.607 215 C CA 0.178 59.077 59.018 -0.198 0.000 1.820 215 C CB 0.890 28.416 27.740 -0.356 0.000 4.340 215 C HN 0.847 nan 8.230 nan 0.000 0.498 216 S N 0.334 116.013 115.700 -0.035 0.000 2.356 216 S HA 0.128 4.599 4.470 0.001 0.000 0.219 216 S C 1.884 176.588 174.600 0.174 0.000 1.036 216 S CA 1.529 59.773 58.200 0.075 0.000 0.965 216 S CB -0.732 62.503 63.200 0.058 0.000 0.864 216 S HN 1.062 nan 8.310 nan 0.000 0.471 217 A N -0.418 122.501 122.820 0.165 0.000 2.081 217 A HA 0.506 4.827 4.320 0.001 0.000 0.214 217 A C 1.609 179.236 177.584 0.071 0.000 1.158 217 A CA 0.957 53.134 52.037 0.234 0.000 0.724 217 A CB -0.780 18.245 19.000 0.042 0.000 0.826 217 A HN 1.398 nan 8.150 nan 0.000 0.463 218 G N -0.489 108.308 108.800 -0.006 0.000 2.149 218 G HA2 -0.258 3.703 3.960 0.001 0.000 0.235 218 G HA3 -0.258 3.703 3.960 0.001 0.000 0.235 218 G C 0.618 175.486 174.900 -0.053 0.000 1.018 218 G CA 0.807 45.892 45.100 -0.025 0.000 0.728 218 G HN 1.335 nan 8.290 nan 0.000 0.508 219 I N -5.001 115.518 120.570 -0.084 0.000 4.547 219 I HA 0.445 4.615 4.170 0.001 0.000 0.303 219 I C 1.944 178.006 176.117 -0.092 0.000 1.188 219 I CA 0.841 62.102 61.300 -0.066 0.000 1.320 219 I CB -0.460 37.518 38.000 -0.036 0.000 1.495 219 I HN 0.065 nan 8.210 nan 0.000 0.462 220 G N 1.927 110.625 108.800 -0.170 0.000 2.547 220 G HA2 -0.060 3.901 3.960 0.001 0.000 0.214 220 G HA3 -0.060 3.901 3.960 0.001 0.000 0.214 220 G C 1.633 176.396 174.900 -0.228 0.000 1.254 220 G CA 0.773 45.762 45.100 -0.184 0.000 0.817 220 G HN 0.229 nan 8.290 nan 0.000 0.551 221 R N 0.425 120.643 120.500 -0.470 0.000 2.091 221 R HA -0.046 4.295 4.340 0.001 0.000 0.238 221 R C 3.020 179.018 176.300 -0.504 0.000 1.136 221 R CA 1.515 57.105 56.100 -0.851 0.000 0.959 221 R CB -0.414 28.998 30.300 -1.480 0.000 0.856 221 R HN 0.316 nan 8.270 nan 0.000 0.437 222 S N 0.086 115.589 115.700 -0.328 0.000 2.368 222 S HA -0.113 4.357 4.470 0.001 0.000 0.225 222 S C 2.060 176.653 174.600 -0.011 0.000 1.030 222 S CA 1.314 59.428 58.200 -0.143 0.000 0.999 222 S CB -0.456 62.665 63.200 -0.132 0.000 0.844 222 S HN 0.625 nan 8.310 nan 0.000 0.459 223 G N 1.500 110.281 108.800 -0.031 0.000 2.418 223 G HA2 -0.184 3.777 3.960 0.001 0.000 0.217 223 G HA3 -0.184 3.777 3.960 0.001 0.000 0.217 223 G C 1.455 176.393 174.900 0.062 0.000 1.158 223 G CA 1.471 46.580 45.100 0.015 0.000 0.771 223 G HN 0.489 nan 8.290 nan 0.000 0.545 224 T N 0.972 115.585 114.554 0.098 0.000 2.622 224 T HA -0.192 4.158 4.350 0.001 0.000 0.266 224 T C 1.919 176.753 174.700 0.224 0.000 1.047 224 T CA 1.323 63.527 62.100 0.174 0.000 1.159 224 T CB -0.423 68.632 68.868 0.311 0.000 0.863 224 T HN 0.229 nan 8.240 nan 0.000 0.422 225 F N 1.552 121.653 119.950 0.251 0.000 2.043 225 F HA -0.269 4.259 4.527 0.001 0.000 0.297 225 F C 2.576 178.479 175.800 0.172 0.000 1.118 225 F CA 1.362 59.599 58.000 0.396 0.000 1.202 225 F CB -0.814 38.371 39.000 0.308 0.000 0.965 225 F HN 0.196 nan 8.300 nan 0.000 0.482 226 C N 0.006 119.358 119.300 0.087 0.000 2.429 226 C HA -0.142 4.318 4.460 0.001 0.000 0.277 226 C C 2.610 177.489 174.990 -0.185 0.000 1.262 226 C CA 0.794 59.615 59.018 -0.328 0.000 1.733 226 C CB -1.536 25.837 27.740 -0.612 0.000 2.010 226 C HN 0.660 nan 8.230 nan 0.000 0.483 227 L N 2.122 123.312 121.223 -0.055 0.000 1.994 227 L HA -0.055 4.286 4.340 0.001 0.000 0.208 227 L C 2.649 179.509 176.870 -0.017 0.000 1.071 227 L CA 2.411 57.245 54.840 -0.010 0.000 0.745 227 L CB -1.187 40.890 42.059 0.029 0.000 0.892 227 L HN 0.274 nan 8.230 nan 0.000 0.431 228 A N -0.639 122.168 122.820 -0.021 0.000 1.873 228 A HA -0.345 3.975 4.320 0.001 0.000 0.218 228 A C 2.107 179.688 177.584 -0.004 0.000 1.193 228 A CA 2.223 54.258 52.037 -0.003 0.000 0.629 228 A CB -1.267 17.776 19.000 0.072 0.000 0.826 228 A HN 0.626 nan 8.150 nan 0.000 0.447 229 D N -1.185 119.167 120.400 -0.081 0.000 2.087 229 D HA -0.136 4.504 4.640 0.001 0.000 0.192 229 D C 1.978 178.288 176.300 0.017 0.000 0.993 229 D CA 2.301 56.244 54.000 -0.095 0.000 0.828 229 D CB -0.304 40.370 40.800 -0.211 0.000 0.968 229 D HN 0.373 nan 8.370 nan 0.000 0.448 230 T N -0.825 113.778 114.554 0.081 0.000 2.746 230 T HA -0.172 4.179 4.350 0.001 0.000 0.267 230 T C 2.277 177.008 174.700 0.053 0.000 1.039 230 T CA 1.265 63.427 62.100 0.103 0.000 1.142 230 T CB -0.770 68.186 68.868 0.147 0.000 0.866 230 T HN 0.305 nan 8.240 nan 0.000 0.444 231 C N 1.078 120.395 119.300 0.028 0.000 2.413 231 C HA 0.016 4.476 4.460 0.001 0.000 0.276 231 C C 2.721 177.727 174.990 0.025 0.000 1.248 231 C CA 0.401 59.426 59.018 0.012 0.000 1.742 231 C CB -1.459 26.265 27.740 -0.026 0.000 2.017 231 C HN 0.521 nan 8.230 nan 0.000 0.481 232 L N -0.021 121.223 121.223 0.036 0.000 2.046 232 L HA -0.155 4.185 4.340 0.001 0.000 0.208 232 L C 2.653 179.558 176.870 0.058 0.000 1.077 232 L CA 1.128 56.010 54.840 0.069 0.000 0.747 232 L CB -0.685 41.432 42.059 0.097 0.000 0.896 232 L HN 0.414 nan 8.230 nan 0.000 0.432 233 L N -0.564 120.678 121.223 0.032 0.000 2.017 233 L HA -0.263 4.078 4.340 0.001 0.000 0.208 233 L C 2.612 179.499 176.870 0.029 0.000 1.073 233 L CA 1.363 56.216 54.840 0.022 0.000 0.745 233 L CB -0.116 41.950 42.059 0.013 0.000 0.894 233 L HN 0.247 nan 8.230 nan 0.000 0.432 234 L N -0.530 120.713 121.223 0.032 0.000 1.989 234 L HA -0.298 4.042 4.340 0.001 0.000 0.211 234 L C 2.588 179.477 176.870 0.031 0.000 1.071 234 L CA 2.026 56.885 54.840 0.030 0.000 0.749 234 L CB -1.011 41.068 42.059 0.033 0.000 0.890 234 L HN 0.351 nan 8.230 nan 0.000 0.431 235 M N -0.949 118.673 119.600 0.036 0.000 2.108 235 M HA -0.291 4.190 4.480 0.001 0.000 0.257 235 M C 1.880 178.208 176.300 0.045 0.000 1.071 235 M CA 2.219 57.543 55.300 0.041 0.000 1.093 235 M CB -0.218 32.412 32.600 0.051 0.000 1.345 235 M HN 0.218 nan 8.290 nan 0.000 0.403 236 D N 0.419 120.851 120.400 0.053 0.000 2.103 236 D HA -0.163 4.478 4.640 0.001 0.000 0.199 236 D C 1.764 178.082 176.300 0.031 0.000 0.978 236 D CA 1.701 55.733 54.000 0.053 0.000 0.829 236 D CB -0.175 40.664 40.800 0.066 0.000 0.981 236 D HN 0.589 nan 8.370 nan 0.000 0.464 237 K N 0.488 120.902 120.400 0.024 0.000 2.515 237 K HA -0.080 4.240 4.320 0.001 0.000 0.196 237 K C 1.584 178.192 176.600 0.014 0.000 1.038 237 K CA 0.731 57.026 56.287 0.015 0.000 0.967 237 K CB -0.058 32.447 32.500 0.009 0.000 0.780 237 K HN 0.209 nan 8.250 nan 0.000 0.483 238 R N 0.261 120.772 120.500 0.018 0.000 2.373 238 R HA 0.166 4.507 4.340 0.001 0.000 0.221 238 R C -0.142 176.167 176.300 0.014 0.000 0.893 238 R CA -0.505 55.604 56.100 0.015 0.000 1.049 238 R CB 0.069 30.379 30.300 0.017 0.000 1.119 238 R HN -0.134 nan 8.270 nan 0.000 0.535 239 K N 2.038 122.449 120.400 0.018 0.000 3.156 239 K HA -0.166 4.154 4.320 0.001 0.000 0.266 239 K C -0.768 175.842 176.600 0.017 0.000 0.966 239 K CA 1.274 57.571 56.287 0.017 0.000 0.719 239 K CB -1.483 31.021 32.500 0.007 0.000 1.333 239 K HN 0.507 nan 8.250 nan 0.000 0.468 240 D N -0.610 119.803 120.400 0.022 0.000 2.429 240 D HA 0.263 4.904 4.640 0.001 0.000 0.255 240 D C -1.916 174.399 176.300 0.024 0.000 1.257 240 D CA -2.079 51.933 54.000 0.020 0.000 0.890 240 D CB 1.250 42.061 40.800 0.018 0.000 1.267 240 D HN -0.161 nan 8.370 nan 0.000 0.521 241 P HA -0.076 nan 4.420 nan 0.000 0.220 241 P C 0.951 178.266 177.300 0.025 0.000 1.144 241 P CA 0.822 63.939 63.100 0.028 0.000 0.800 241 P CB 0.398 32.116 31.700 0.031 0.000 0.772 242 S N -1.285 114.431 115.700 0.026 0.000 2.548 242 S HA -0.002 4.468 4.470 0.001 0.000 0.215 242 S C 1.573 176.189 174.600 0.027 0.000 0.976 242 S CA 0.640 58.857 58.200 0.029 0.000 0.908 242 S CB -0.515 62.702 63.200 0.029 0.000 0.781 242 S HN 0.277 nan 8.310 nan 0.000 0.519 243 S N 0.872 116.586 115.700 0.024 0.000 2.631 243 S HA 0.186 4.656 4.470 0.001 0.000 0.217 243 S C 0.402 175.016 174.600 0.023 0.000 0.958 243 S CA -0.438 57.776 58.200 0.023 0.000 0.920 243 S CB -0.230 62.984 63.200 0.022 0.000 0.776 243 S HN 0.270 nan 8.310 nan 0.000 0.517 244 V N 1.289 121.213 119.914 0.018 0.000 2.370 244 V HA 0.511 4.631 4.120 0.001 0.000 0.279 244 V C -1.216 174.880 176.094 0.003 0.000 1.029 244 V CA -0.685 61.620 62.300 0.010 0.000 0.870 244 V CB 1.362 33.187 31.823 0.002 0.000 0.984 244 V HN 0.195 nan 8.190 nan 0.000 0.451 245 D N 5.421 125.828 120.400 0.012 0.000 2.443 245 D HA 0.360 5.001 4.640 0.001 0.000 0.221 245 D C 1.148 177.450 176.300 0.003 0.000 1.097 245 D CA -0.223 53.788 54.000 0.017 0.000 0.865 245 D CB 1.201 42.024 40.800 0.038 0.000 1.034 245 D HN 0.613 nan 8.370 nan 0.000 0.511 246 I N 2.768 123.302 120.570 -0.060 0.000 2.163 246 I HA -0.298 3.873 4.170 0.001 0.000 0.243 246 I C 2.099 178.231 176.117 0.025 0.000 1.085 246 I CA 1.044 62.285 61.300 -0.099 0.000 1.347 246 I CB -0.008 37.755 38.000 -0.395 0.000 1.044 246 I HN 0.279 nan 8.210 nan 0.000 0.408 247 K N 0.766 121.223 120.400 0.094 0.000 2.097 247 K HA -0.183 4.138 4.320 0.001 0.000 0.205 247 K C 2.150 178.814 176.600 0.108 0.000 1.050 247 K CA 1.062 57.438 56.287 0.149 0.000 0.938 247 K CB -0.151 32.457 32.500 0.181 0.000 0.718 247 K HN 0.197 nan 8.250 nan 0.000 0.442 248 K N 1.396 121.847 120.400 0.085 0.000 2.057 248 K HA -0.126 4.195 4.320 0.001 0.000 0.206 248 K C 2.143 178.795 176.600 0.086 0.000 1.050 248 K CA 1.089 57.421 56.287 0.076 0.000 0.935 248 K CB -0.121 32.416 32.500 0.063 0.000 0.715 248 K HN 0.074 nan 8.250 nan 0.000 0.439 249 V N 1.117 121.078 119.914 0.079 0.000 2.332 249 V HA -0.224 3.897 4.120 0.001 0.000 0.248 249 V C 1.982 178.146 176.094 0.117 0.000 1.055 249 V CA 1.880 64.236 62.300 0.093 0.000 1.038 249 V CB -0.418 31.451 31.823 0.077 0.000 0.651 249 V HN 0.398 nan 8.190 nan 0.000 0.450 250 L N -0.389 120.900 121.223 0.111 0.000 2.012 250 L HA -0.089 4.251 4.340 0.001 0.000 0.210 250 L C 2.315 179.269 176.870 0.140 0.000 1.073 250 L CA 2.182 57.099 54.840 0.130 0.000 0.748 250 L CB -0.983 41.163 42.059 0.145 0.000 0.891 250 L HN 0.340 nan 8.230 nan 0.000 0.431 251 L N -0.297 120.998 121.223 0.121 0.000 2.012 251 L HA -0.271 4.069 4.340 0.001 0.000 0.210 251 L C 2.313 179.264 176.870 0.134 0.000 1.073 251 L CA 2.013 56.917 54.840 0.107 0.000 0.748 251 L CB -1.372 40.733 42.059 0.078 0.000 0.891 251 L HN 0.388 nan 8.230 nan 0.000 0.431 252 D N -1.458 119.035 120.400 0.154 0.000 2.116 252 D HA -0.246 4.395 4.640 0.001 0.000 0.193 252 D C 2.364 178.872 176.300 0.348 0.000 0.998 252 D CA 1.442 55.572 54.000 0.217 0.000 0.836 252 D CB 0.024 40.956 40.800 0.221 0.000 0.951 252 D HN 0.234 nan 8.370 nan 0.000 0.449 253 M N -0.071 119.723 119.600 0.322 0.000 2.108 253 M HA -0.127 4.354 4.480 0.001 0.000 0.261 253 M C 1.854 178.390 176.300 0.393 0.000 1.066 253 M CA 1.283 56.819 55.300 0.394 0.000 1.107 253 M CB -0.228 32.509 32.600 0.228 0.000 1.356 253 M HN 0.036 nan 8.290 nan 0.000 0.406 254 R N 0.542 121.201 120.500 0.265 0.000 2.357 254 R HA -0.050 4.291 4.340 0.001 0.000 0.202 254 R C 1.536 178.042 176.300 0.343 0.000 1.047 254 R CA 0.597 56.854 56.100 0.262 0.000 1.034 254 R CB -0.476 29.933 30.300 0.182 0.000 0.875 254 R HN 0.482 nan 8.270 nan 0.000 0.473 255 K N 0.020 120.554 120.400 0.223 0.000 2.280 255 K HA -0.069 4.251 4.320 0.001 0.000 0.202 255 K C 0.863 177.564 176.600 0.169 0.000 1.047 255 K CA 1.154 57.529 56.287 0.147 0.000 0.942 255 K CB 0.048 32.378 32.500 -0.283 0.000 0.739 255 K HN 0.138 nan 8.250 nan 0.000 0.457 256 F N -0.429 119.814 119.950 0.489 0.000 2.712 256 F HA 0.251 4.778 4.527 0.001 0.000 0.297 256 F C 0.584 176.487 175.800 0.172 0.000 1.114 256 F CA -0.350 57.831 58.000 0.301 0.000 1.305 256 F CB 0.731 39.836 39.000 0.174 0.000 1.086 256 F HN -0.231 nan 8.300 nan 0.000 0.599 257 R N 1.046 121.710 120.500 0.273 0.000 2.561 257 R HA 0.419 4.759 4.340 0.001 0.000 0.266 257 R C -0.875 175.336 176.300 -0.149 0.000 1.091 257 R CA -0.754 55.244 56.100 -0.170 0.000 0.927 257 R CB 1.458 31.719 30.300 -0.065 0.000 1.240 257 R HN 0.113 nan 8.270 nan 0.000 0.449 258 M N 2.121 121.459 119.600 -0.436 0.000 2.248 258 M HA 0.364 4.844 4.480 0.001 0.000 0.337 258 M C 0.885 177.170 176.300 -0.026 0.000 1.121 258 M CA 1.418 56.648 55.300 -0.116 0.000 1.155 258 M CB 0.753 33.254 32.600 -0.164 0.000 1.514 258 M HN 0.846 nan 8.290 nan 0.000 0.452 259 G N 2.261 111.085 108.800 0.038 0.000 2.179 259 G HA2 -0.221 3.740 3.960 0.001 0.000 0.260 259 G HA3 -0.221 3.740 3.960 0.001 0.000 0.260 259 G C -0.012 174.933 174.900 0.075 0.000 0.977 259 G CA 0.118 45.249 45.100 0.051 0.000 0.641 259 G HN 0.794 nan 8.290 nan 0.000 0.533 260 L N 1.286 122.552 121.223 0.072 0.000 2.660 260 L HA 0.287 4.628 4.340 0.001 0.000 0.272 260 L C 1.272 178.221 176.870 0.132 0.000 1.194 260 L CA 0.373 55.261 54.840 0.079 0.000 0.945 260 L CB -0.188 41.922 42.059 0.085 0.000 1.212 260 L HN 0.360 nan 8.230 nan 0.000 0.490 261 I N 2.966 123.598 120.570 0.104 0.000 7.870 261 I HA -0.237 3.933 4.170 0.001 0.000 0.126 261 I C 0.695 176.935 176.117 0.204 0.000 1.847 261 I CA 0.059 61.440 61.300 0.135 0.000 2.037 261 I CB -0.336 37.776 38.000 0.188 0.000 3.728 261 I HN 0.821 nan 8.210 nan 0.000 0.169 262 Q N 2.744 122.603 119.800 0.098 0.000 2.376 262 Q HA 0.098 4.438 4.340 0.001 0.000 0.206 262 Q C 1.045 177.082 176.000 0.062 0.000 0.921 262 Q CA 1.624 57.530 55.803 0.171 0.000 0.911 262 Q CB 0.904 29.762 28.738 0.200 0.000 1.032 262 Q HN 0.891 nan 8.270 nan 0.000 0.510 263 T N -4.808 109.611 114.554 -0.225 0.000 2.887 263 T HA 0.651 5.002 4.350 0.001 0.000 0.292 263 T C 0.704 174.861 174.700 -0.906 0.000 1.087 263 T CA -0.204 61.626 62.100 -0.450 0.000 1.009 263 T CB 1.681 70.466 68.868 -0.138 0.000 1.203 263 T HN -0.081 nan 8.240 nan 0.000 0.518 264 A N 0.156 122.564 122.820 -0.686 0.000 2.014 264 A HA 0.065 4.386 4.320 0.001 0.000 0.218 264 A C 1.820 179.281 177.584 -0.205 0.000 1.163 264 A CA 1.728 53.543 52.037 -0.370 0.000 0.652 264 A CB -1.137 17.881 19.000 0.030 0.000 0.808 264 A HN 0.934 nan 8.150 nan 0.000 0.449 265 D N -0.661 119.621 120.400 -0.196 0.000 2.183 265 D HA -0.114 4.527 4.640 0.001 0.000 0.203 265 D C 2.141 178.366 176.300 -0.125 0.000 0.969 265 D CA 1.134 55.024 54.000 -0.184 0.000 0.842 265 D CB -0.095 40.636 40.800 -0.115 0.000 0.957 265 D HN 0.558 nan 8.370 nan 0.000 0.484 266 Q N -0.496 119.244 119.800 -0.101 0.000 2.061 266 Q HA -0.174 4.166 4.340 0.001 0.000 0.204 266 Q C 2.039 178.055 176.000 0.027 0.000 0.984 266 Q CA 0.903 56.701 55.803 -0.009 0.000 0.846 266 Q CB -0.167 28.569 28.738 -0.003 0.000 0.902 266 Q HN 0.276 nan 8.270 nan 0.000 0.421 267 L N 1.057 122.270 121.223 -0.017 0.000 1.989 267 L HA -0.234 4.106 4.340 0.001 0.000 0.211 267 L C 2.368 179.269 176.870 0.052 0.000 1.071 267 L CA 1.951 56.874 54.840 0.138 0.000 0.749 267 L CB -0.552 41.681 42.059 0.290 0.000 0.890 267 L HN 0.091 nan 8.230 nan 0.000 0.431 268 R N -1.645 118.626 120.500 -0.383 0.000 2.081 268 R HA -0.240 4.100 4.340 0.001 0.000 0.235 268 R C 2.424 178.570 176.300 -0.256 0.000 1.131 268 R CA 1.878 57.472 56.100 -0.844 0.000 0.960 268 R CB -0.630 28.894 30.300 -1.293 0.000 0.856 268 R HN 0.407 nan 8.270 nan 0.000 0.436 269 F N 1.408 121.192 119.950 -0.276 0.000 2.126 269 F HA -0.205 4.323 4.527 0.001 0.000 0.299 269 F C 2.173 177.834 175.800 -0.233 0.000 1.096 269 F CA 2.043 59.889 58.000 -0.257 0.000 1.255 269 F CB -0.212 38.606 39.000 -0.303 0.000 0.997 269 F HN 0.012 nan 8.300 nan 0.000 0.479 270 S N -0.603 115.031 115.700 -0.110 0.000 2.382 270 S HA -0.236 4.234 4.470 0.001 0.000 0.228 270 S C 1.747 176.256 174.600 -0.152 0.000 1.027 270 S CA 1.386 59.487 58.200 -0.166 0.000 0.991 270 S CB -0.923 62.279 63.200 0.003 0.000 0.823 270 S HN 0.462 nan 8.310 nan 0.000 0.469 271 Y N 1.333 121.551 120.300 -0.137 0.000 2.165 271 Y HA -0.091 4.459 4.550 0.001 0.000 0.286 271 Y C 2.236 177.920 175.900 -0.360 0.000 1.155 271 Y CA 0.613 58.664 58.100 -0.083 0.000 1.164 271 Y CB -0.629 37.983 38.460 0.254 0.000 0.978 271 Y HN 0.139 nan 8.280 nan 0.000 0.513 272 L N -0.425 120.560 121.223 -0.396 0.000 1.989 272 L HA -0.230 4.111 4.340 0.001 0.000 0.211 272 L C 2.546 179.076 176.870 -0.565 0.000 1.071 272 L CA 2.054 56.525 54.840 -0.614 0.000 0.749 272 L CB -1.562 40.082 42.059 -0.691 0.000 0.890 272 L HN 0.207 nan 8.230 nan 0.000 0.431 273 A N -1.359 121.015 122.820 -0.743 0.000 1.908 273 A HA -0.162 4.159 4.320 0.001 0.000 0.218 273 A C 2.345 179.769 177.584 -0.267 0.000 1.181 273 A CA 2.047 53.760 52.037 -0.540 0.000 0.627 273 A CB -0.911 17.725 19.000 -0.606 0.000 0.818 273 A HN 0.253 nan 8.150 nan 0.000 0.445 274 V N -0.019 119.765 119.914 -0.216 0.000 2.379 274 V HA -0.216 3.905 4.120 0.001 0.000 0.245 274 V C 2.396 178.443 176.094 -0.078 0.000 1.044 274 V CA 1.787 64.023 62.300 -0.106 0.000 1.036 274 V CB -0.671 31.079 31.823 -0.122 0.000 0.664 274 V HN 0.555 nan 8.190 nan 0.000 0.453 275 I N 0.210 120.705 120.570 -0.125 0.000 2.163 275 I HA -0.252 3.919 4.170 0.001 0.000 0.243 275 I C 2.643 178.729 176.117 -0.051 0.000 1.085 275 I CA 1.827 63.076 61.300 -0.085 0.000 1.347 275 I CB -0.308 37.613 38.000 -0.131 0.000 1.044 275 I HN 0.338 nan 8.210 nan 0.000 0.408 276 E N 1.377 121.515 120.200 -0.103 0.000 2.051 276 E HA -0.172 4.179 4.350 0.001 0.000 0.192 276 E C 2.174 178.860 176.600 0.142 0.000 0.991 276 E CA 1.755 58.147 56.400 -0.014 0.000 0.799 276 E CB -0.639 28.973 29.700 -0.146 0.000 0.748 276 E HN 0.390 nan 8.360 nan 0.000 0.449 277 G N -0.029 108.793 108.800 0.037 0.000 2.448 277 G HA2 -0.188 3.772 3.960 0.001 0.000 0.219 277 G HA3 -0.188 3.772 3.960 0.001 0.000 0.219 277 G C 1.630 176.736 174.900 0.343 0.000 1.127 277 G CA 0.832 46.066 45.100 0.224 0.000 0.766 277 G HN 0.437 nan 8.290 nan 0.000 0.552 278 A N 0.790 123.725 122.820 0.192 0.000 2.070 278 A HA -0.000 4.320 4.320 0.001 0.000 0.220 278 A C 2.260 179.939 177.584 0.158 0.000 1.159 278 A CA 1.781 53.915 52.037 0.161 0.000 0.656 278 A CB -0.280 18.771 19.000 0.084 0.000 0.800 278 A HN 0.419 nan 8.150 nan 0.000 0.453 279 K N -1.539 118.970 120.400 0.182 0.000 2.097 279 K HA -0.109 4.211 4.320 0.001 0.000 0.206 279 K C 1.719 178.362 176.600 0.071 0.000 1.049 279 K CA 1.511 57.868 56.287 0.117 0.000 0.933 279 K CB -0.315 32.263 32.500 0.131 0.000 0.717 279 K HN 0.527 nan 8.250 nan 0.000 0.442 280 F N 2.058 122.042 119.950 0.058 0.000 2.051 280 F HA -0.215 4.313 4.527 0.001 0.000 0.296 280 F C 1.925 177.778 175.800 0.088 0.000 1.122 280 F CA 1.286 59.292 58.000 0.011 0.000 1.201 280 F CB -0.095 38.905 39.000 0.001 0.000 0.978 280 F HN -0.153 nan 8.300 nan 0.000 0.472 281 I N 0.386 121.134 120.570 0.296 0.000 2.248 281 I HA -0.295 3.876 4.170 0.001 0.000 0.248 281 I C 1.916 178.028 176.117 -0.008 0.000 1.107 281 I CA 1.293 62.690 61.300 0.163 0.000 1.373 281 I CB -1.368 36.769 38.000 0.228 0.000 1.055 281 I HN 0.286 nan 8.210 nan 0.000 0.418 282 M N 0.052 119.647 119.600 -0.008 0.000 2.691 282 M HA 0.168 4.649 4.480 0.001 0.000 0.227 282 M C 1.485 177.730 176.300 -0.092 0.000 1.120 282 M CA 0.468 55.748 55.300 -0.033 0.000 1.034 282 M CB -1.166 31.435 32.600 0.002 0.000 1.675 282 M HN 0.467 nan 8.290 nan 0.000 0.514 283 G N 0.279 108.966 108.800 -0.187 0.000 2.184 283 G HA2 -0.185 3.775 3.960 0.001 0.000 0.206 283 G HA3 -0.185 3.775 3.960 0.001 0.000 0.206 283 G C -0.086 174.674 174.900 -0.234 0.000 0.995 283 G CA 0.004 44.979 45.100 -0.208 0.000 0.651 283 G HN 0.448 nan 8.290 nan 0.000 0.511 284 D N 1.033 121.281 120.400 -0.253 0.000 2.485 284 D HA 0.621 5.261 4.640 0.001 0.000 0.221 284 D C 1.406 177.518 176.300 -0.314 0.000 1.112 284 D CA 0.128 53.996 54.000 -0.221 0.000 0.911 284 D CB 0.624 41.343 40.800 -0.134 0.000 1.019 284 D HN 0.011 nan 8.370 nan 0.000 0.516 285 S N 0.960 116.467 115.700 -0.322 0.000 2.522 285 S HA -0.113 4.357 4.470 0.001 0.000 0.227 285 S C 2.004 176.543 174.600 -0.101 0.000 0.986 285 S CA 0.550 58.599 58.200 -0.251 0.000 0.929 285 S CB 0.005 63.084 63.200 -0.203 0.000 0.769 285 S HN 0.601 nan 8.310 nan 0.000 0.529 286 S N 2.286 117.900 115.700 -0.144 0.000 2.423 286 S HA -0.104 4.366 4.470 0.001 0.000 0.231 286 S C 2.073 176.521 174.600 -0.254 0.000 1.014 286 S CA 0.979 59.090 58.200 -0.149 0.000 0.965 286 S CB -0.934 62.195 63.200 -0.118 0.000 0.785 286 S HN 0.512 nan 8.310 nan 0.000 0.495 287 V N 0.121 119.827 119.914 -0.346 0.000 2.568 287 V HA -0.213 3.908 4.120 0.001 0.000 0.253 287 V C 2.619 177.945 176.094 -1.279 0.000 1.072 287 V CA 2.132 64.037 62.300 -0.659 0.000 1.084 287 V CB -1.514 29.940 31.823 -0.614 0.000 0.676 287 V HN 0.616 nan 8.190 nan 0.000 0.469 288 Q N 0.116 119.307 119.800 -1.014 0.000 2.124 288 Q HA -0.250 4.090 4.340 0.001 0.000 0.202 288 Q C 2.037 177.784 176.000 -0.421 0.000 0.977 288 Q CA 2.227 57.472 55.803 -0.931 0.000 0.850 288 Q CB -0.174 28.283 28.738 -0.468 0.000 0.901 288 Q HN 0.724 nan 8.270 nan 0.000 0.429 289 D N 0.045 120.270 120.400 -0.291 0.000 2.117 289 D HA -0.149 4.492 4.640 0.001 0.000 0.198 289 D C 1.923 178.148 176.300 -0.125 0.000 0.982 289 D CA 1.125 55.040 54.000 -0.142 0.000 0.828 289 D CB -0.069 40.671 40.800 -0.100 0.000 0.967 289 D HN 0.429 nan 8.370 nan 0.000 0.464 290 Q N -0.317 119.354 119.800 -0.215 0.000 2.084 290 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 290 Q C 2.236 178.231 176.000 -0.009 0.000 0.978 290 Q CA 0.930 56.657 55.803 -0.128 0.000 0.844 290 Q CB -0.110 28.531 28.738 -0.161 0.000 0.898 290 Q HN 0.409 nan 8.270 nan 0.000 0.426 291 W N 1.462 122.715 121.300 -0.078 0.000 2.358 291 W HA -0.104 4.557 4.660 0.001 0.000 0.303 291 W C 2.035 178.522 176.519 -0.053 0.000 1.208 291 W CA 0.663 57.956 57.345 -0.087 0.000 1.274 291 W CB -0.855 28.524 29.460 -0.135 0.000 1.138 291 W HN 0.197 nan 8.180 nan 0.000 0.515 292 K N 0.494 121.003 120.400 0.181 0.000 2.063 292 K HA -0.202 4.119 4.320 0.001 0.000 0.208 292 K C 1.889 178.543 176.600 0.089 0.000 1.048 292 K CA 1.677 58.047 56.287 0.139 0.000 0.928 292 K CB -0.005 32.553 32.500 0.095 0.000 0.713 292 K HN -0.107 nan 8.250 nan 0.000 0.442 293 E N 0.720 120.947 120.200 0.046 0.000 2.017 293 E HA -0.189 4.162 4.350 0.001 0.000 0.193 293 E C 2.081 178.634 176.600 -0.078 0.000 0.997 293 E CA 0.828 57.242 56.400 0.025 0.000 0.804 293 E CB -0.398 29.318 29.700 0.027 0.000 0.757 293 E HN 0.174 nan 8.360 nan 0.000 0.448 294 L N 1.615 122.784 121.223 -0.089 0.000 2.034 294 L HA -0.245 4.095 4.340 0.001 0.000 0.217 294 L C 2.627 179.139 176.870 -0.597 0.000 1.077 294 L CA 2.226 56.914 54.840 -0.253 0.000 0.769 294 L CB -1.803 40.217 42.059 -0.065 0.000 0.890 294 L HN 0.192 nan 8.230 nan 0.000 0.435 295 S N -1.475 114.069 115.700 -0.260 0.000 2.442 295 S HA -0.213 4.258 4.470 0.001 0.000 0.236 295 S C 0.684 175.182 174.600 -0.171 0.000 1.007 295 S CA 0.811 58.888 58.200 -0.206 0.000 0.965 295 S CB -0.822 62.457 63.200 0.131 0.000 0.773 295 S HN 0.700 nan 8.310 nan 0.000 0.504 296 H N 1.136 120.277 119.070 0.118 0.000 2.819 296 H HA -0.128 4.429 4.556 0.001 0.000 0.315 296 H C 0.943 176.383 175.328 0.186 0.000 1.242 296 H CA 0.641 56.758 56.048 0.115 0.000 1.157 296 H CB -2.238 27.563 29.762 0.064 0.000 1.451 296 H HN 0.858 nan 8.280 nan 0.000 0.430 297 E N -0.351 120.029 120.200 0.299 0.000 2.204 297 E HA -0.122 4.228 4.350 0.001 0.000 0.195 297 E C 0.586 177.260 176.600 0.124 0.000 0.990 297 E CA 1.183 57.768 56.400 0.308 0.000 0.821 297 E CB 0.340 30.202 29.700 0.270 0.000 0.750 297 E HN 0.506 nan 8.360 nan 0.000 0.477 298 D N 0.000 120.466 120.400 0.110 0.000 6.856 298 D HA 0.000 4.640 4.640 0.001 0.000 0.175 298 D CA 0.000 54.027 54.000 0.046 0.000 0.868 298 D CB 0.000 40.830 40.800 0.050 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683