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 3aeo_1_A DATA FIRST_RESID 3 DATA SEQUENCE AQDITTTLLH PKGDHVLHSH AYPIFQTSTF CFDSTQQGAD LFMGKGEGHI DATA SEQUENCE YSRLGNPTVE QFEEMVCSIE GAAGSAAFGS GMGAISSSTL AFLQKGDHLI DATA SEQUENCE AGDTLYGCTV SLFTHWLPRF GIEVDLIDTS DVEKVKAAWK PNTKMVYLES DATA SEQUENCE PANPTCKVSD IKGIAVVCHE RGARLVVDAT FTSPCFLKPL ELGADIALHS DATA SEQUENCE VSKYINGHGD VIGGVSSAKT AEDIATIKFY RKDAGSLMAP MDAFLCARGM DATA SEQUENCE KTLPIRMQIH MENGLKVAKF LEQHEKIVKV NHPGLESFPG HDIAKKQMTG DATA SEQUENCE YGSTFLFEMK SFEAAKKLME HLKVCTLAVS LGCVDTLIEH PASMTHAAVP DATA SEQUENCE ENIMRKQGIT PELVRISVGI ENVDDIIADL KQALELW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.586 177.584 0.004 0.000 1.274 3 A CA 0.000 52.038 52.037 0.002 0.000 0.836 3 A CB 0.000 19.002 19.000 0.004 0.000 0.831 4 Q N 1.675 121.477 119.800 0.003 0.000 2.283 4 Q HA 0.121 4.460 4.340 -0.002 0.000 0.301 4 Q C 0.033 176.040 176.000 0.011 0.000 1.063 4 Q CA 0.487 56.294 55.803 0.006 0.000 0.952 4 Q CB 0.415 29.156 28.738 0.005 0.000 1.166 4 Q HN 0.699 nan 8.270 nan 0.000 0.381 5 D N 2.758 123.167 120.400 0.016 0.000 2.399 5 D HA -0.070 4.568 4.640 -0.002 0.000 0.241 5 D C 0.983 177.293 176.300 0.016 0.000 1.133 5 D CA -0.229 53.781 54.000 0.017 0.000 0.890 5 D CB 0.617 41.430 40.800 0.021 0.000 1.201 5 D HN 0.637 nan 8.370 nan 0.000 0.432 6 I N 2.664 123.237 120.570 0.005 0.000 2.248 6 I HA -0.280 3.889 4.170 -0.002 0.000 0.248 6 I C 2.162 178.278 176.117 -0.002 0.000 1.107 6 I CA 2.163 63.458 61.300 -0.007 0.000 1.373 6 I CB -0.796 37.187 38.000 -0.028 0.000 1.055 6 I HN 0.755 nan 8.210 nan 0.000 0.418 7 T N -3.299 111.259 114.554 0.006 0.000 2.746 7 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 7 T C 1.864 176.589 174.700 0.043 0.000 1.039 7 T CA 2.074 64.183 62.100 0.014 0.000 1.142 7 T CB -1.352 67.529 68.868 0.022 0.000 0.866 7 T HN 0.356 nan 8.240 nan 0.000 0.444 8 T N 1.803 116.399 114.554 0.070 0.000 2.777 8 T HA -0.073 4.276 4.350 -0.002 0.000 0.266 8 T C 2.275 177.077 174.700 0.169 0.000 1.040 8 T CA 1.734 63.924 62.100 0.149 0.000 1.141 8 T CB -0.974 67.958 68.868 0.106 0.000 0.868 8 T HN 0.502 nan 8.240 nan 0.000 0.444 9 T N 2.633 117.236 114.554 0.081 0.000 2.684 9 T HA -0.006 4.343 4.350 -0.002 0.000 0.267 9 T C 1.953 176.669 174.700 0.026 0.000 1.036 9 T CA 0.981 63.114 62.100 0.055 0.000 1.148 9 T CB -0.496 68.380 68.868 0.014 0.000 0.863 9 T HN 0.255 nan 8.240 nan 0.000 0.436 10 L N 0.214 121.436 121.223 -0.003 0.000 2.141 10 L HA 0.029 4.368 4.340 -0.002 0.000 0.209 10 L C 2.270 179.099 176.870 -0.069 0.000 1.094 10 L CA 0.973 55.790 54.840 -0.038 0.000 0.763 10 L CB -0.440 41.595 42.059 -0.040 0.000 0.908 10 L HN 0.269 nan 8.230 nan 0.000 0.437 11 L N -1.274 119.896 121.223 -0.089 0.000 2.492 11 L HA -0.039 4.299 4.340 -0.002 0.000 0.223 11 L C 0.553 177.098 176.870 -0.541 0.000 1.132 11 L CA 0.361 55.046 54.840 -0.259 0.000 0.850 11 L CB -0.097 41.825 42.059 -0.229 0.000 0.966 11 L HN 0.331 nan 8.230 nan 0.000 0.454 12 H N -0.056 119.018 119.070 0.007 0.000 2.439 12 H HA 0.295 4.850 4.556 -0.002 0.000 0.230 12 H C -2.277 173.041 175.328 -0.017 0.000 1.420 12 H CA -1.532 54.522 56.048 0.011 0.000 1.305 12 H CB 0.323 30.101 29.762 0.026 0.000 1.667 12 H HN 0.063 nan 8.280 nan 0.000 0.515 13 P HA 0.076 nan 4.420 nan 0.000 0.274 13 P C 0.332 177.615 177.300 -0.028 0.000 1.231 13 P CA -0.615 62.469 63.100 -0.026 0.000 0.790 13 P CB 1.727 33.385 31.700 -0.071 0.000 0.951 14 K N 0.655 121.033 120.400 -0.036 0.000 2.336 14 K HA 0.502 4.820 4.320 -0.002 0.000 0.262 14 K C 0.920 177.483 176.600 -0.060 0.000 0.992 14 K CA 0.465 56.729 56.287 -0.039 0.000 0.927 14 K CB -0.391 32.088 32.500 -0.035 0.000 0.956 14 K HN 0.975 nan 8.250 nan 0.000 0.495 15 G N 1.477 110.246 108.800 -0.051 0.000 2.335 15 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.592 15 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.592 15 G C -1.555 173.317 174.900 -0.046 0.000 1.442 15 G CA -0.940 44.136 45.100 -0.039 0.000 0.976 15 G HN 0.448 nan 8.290 nan 0.000 0.652 16 D N 0.330 120.733 120.400 0.004 0.000 2.302 16 D HA 0.369 5.008 4.640 -0.002 0.000 0.248 16 D C 0.675 176.992 176.300 0.029 0.000 1.094 16 D CA 0.205 54.208 54.000 0.005 0.000 0.897 16 D CB 0.768 41.589 40.800 0.034 0.000 1.200 16 D HN 0.419 nan 8.370 nan 0.000 0.429 17 H N -0.436 118.670 119.070 0.060 0.000 2.757 17 H HA 0.171 4.726 4.556 -0.002 0.000 0.370 17 H C -0.148 175.164 175.328 -0.028 0.000 1.172 17 H CA -0.127 55.943 56.048 0.037 0.000 1.426 17 H CB 0.810 30.573 29.762 0.002 0.000 1.438 17 H HN -0.030 nan 8.280 nan 0.000 0.612 18 V N 4.255 124.212 119.914 0.071 0.000 2.357 18 V HA 0.018 4.137 4.120 -0.002 0.000 0.284 18 V C 0.449 176.540 176.094 -0.004 0.000 1.018 18 V CA -0.424 61.875 62.300 -0.001 0.000 0.841 18 V CB 0.896 32.666 31.823 -0.089 0.000 0.991 18 V HN 0.768 nan 8.190 nan 0.000 0.437 19 L N 5.939 127.165 121.223 0.006 0.000 3.781 19 L HA -0.285 4.054 4.340 -0.002 0.000 0.426 19 L C 1.045 178.001 176.870 0.143 0.000 1.197 19 L CA 0.792 55.672 54.840 0.067 0.000 0.907 19 L CB -1.542 40.545 42.059 0.047 0.000 1.812 19 L HN 1.112 nan 8.230 nan 0.000 0.956 20 H N -2.578 116.512 119.070 0.034 0.000 3.211 20 H HA -0.165 4.390 4.556 -0.002 0.000 0.240 20 H C 1.068 176.346 175.328 -0.083 0.000 1.148 20 H CA 1.092 57.126 56.048 -0.023 0.000 1.160 20 H CB -1.031 28.714 29.762 -0.028 0.000 1.232 20 H HN 0.494 nan 8.280 nan 0.000 0.321 21 S N -0.431 115.294 115.700 0.042 0.000 2.533 21 S HA -0.031 4.437 4.470 -0.002 0.000 0.282 21 S C 1.550 176.175 174.600 0.042 0.000 1.304 21 S CA 0.083 58.303 58.200 0.034 0.000 1.063 21 S CB 0.687 63.888 63.200 0.002 0.000 0.881 21 S HN 0.550 nan 8.310 nan 0.000 0.493 22 H N 3.793 122.837 119.070 -0.044 0.000 2.307 22 H HA 0.106 4.660 4.556 -0.002 0.000 0.303 22 H C 0.960 176.377 175.328 0.149 0.000 1.073 22 H CA 1.046 57.087 56.048 -0.012 0.000 1.338 22 H CB -0.196 29.563 29.762 -0.005 0.000 1.389 22 H HN 0.725 nan 8.280 nan 0.000 0.503 23 A N 0.559 123.393 122.820 0.023 0.000 2.354 23 A HA 0.150 4.469 4.320 -0.002 0.000 0.269 23 A C -1.045 176.633 177.584 0.156 0.000 1.109 23 A CA -0.316 51.753 52.037 0.054 0.000 0.800 23 A CB -0.220 18.858 19.000 0.130 0.000 1.045 23 A HN 0.518 nan 8.150 nan 0.000 0.489 24 Y N 3.262 123.641 120.300 0.131 0.000 2.465 24 Y HA 0.325 4.873 4.550 -0.003 0.000 0.331 24 Y C -1.838 174.187 175.900 0.209 0.000 1.102 24 Y CA -1.170 57.037 58.100 0.180 0.000 1.358 24 Y CB 0.326 38.882 38.460 0.159 0.000 1.213 24 Y HN 0.519 nan 8.280 nan 0.000 0.525 25 P HA 0.083 nan 4.420 nan 0.000 0.270 25 P C -0.881 176.448 177.300 0.048 0.000 1.223 25 P CA 0.114 63.127 63.100 -0.145 0.000 0.785 25 P CB 0.596 32.035 31.700 -0.436 0.000 0.923 26 I N 1.816 122.306 120.570 -0.134 0.000 2.291 26 I HA 0.179 4.348 4.170 -0.002 0.000 0.292 26 I C 0.032 176.070 176.117 -0.131 0.000 1.064 26 I CA -0.295 60.972 61.300 -0.054 0.000 1.269 26 I CB -0.147 37.705 38.000 -0.246 0.000 1.418 26 I HN 0.222 nan 8.210 nan 0.000 0.485 27 F N 4.891 124.847 119.950 0.009 0.000 2.652 27 F HA 0.135 4.660 4.527 -0.003 0.000 0.352 27 F C 1.075 176.834 175.800 -0.068 0.000 1.259 27 F CA -0.345 57.641 58.000 -0.023 0.000 1.249 27 F CB 0.035 39.067 39.000 0.052 0.000 1.628 27 F HN 0.479 nan 8.300 nan 0.000 0.654 28 Q N 2.580 122.361 119.800 -0.032 0.000 2.664 28 Q HA 0.194 4.532 4.340 -0.002 0.000 0.223 28 Q C -0.358 175.586 176.000 -0.094 0.000 1.298 28 Q CA 0.151 55.919 55.803 -0.059 0.000 0.965 28 Q CB 0.322 29.004 28.738 -0.094 0.000 1.510 28 Q HN 0.426 nan 8.270 nan 0.000 0.567 29 T N 0.307 114.801 114.554 -0.101 0.000 2.923 29 T HA 0.424 4.773 4.350 -0.002 0.000 0.311 29 T C 0.549 175.120 174.700 -0.215 0.000 1.183 29 T CA 0.087 62.070 62.100 -0.196 0.000 1.020 29 T CB 1.144 69.801 68.868 -0.352 0.000 1.165 29 T HN 0.486 nan 8.240 nan 0.000 0.482 30 S N 2.248 117.821 115.700 -0.211 0.000 2.398 30 S HA 0.235 4.704 4.470 -0.002 0.000 0.220 30 S C 1.059 175.519 174.600 -0.233 0.000 1.046 30 S CA 0.346 58.399 58.200 -0.245 0.000 0.953 30 S CB -0.171 62.970 63.200 -0.098 0.000 0.856 30 S HN 0.694 nan 8.310 nan 0.000 0.506 31 T N 0.430 114.904 114.554 -0.132 0.000 2.938 31 T HA 0.709 5.058 4.350 -0.002 0.000 0.285 31 T C -1.889 172.609 174.700 -0.336 0.000 1.028 31 T CA -0.787 61.325 62.100 0.021 0.000 1.005 31 T CB 0.828 69.787 68.868 0.150 0.000 1.157 31 T HN 0.207 nan 8.240 nan 0.000 0.550 32 F N 1.011 120.941 119.950 -0.033 0.000 2.565 32 F HA 0.498 5.024 4.527 -0.002 0.000 0.313 32 F C 0.584 176.239 175.800 -0.241 0.000 1.091 32 F CA -0.985 56.974 58.000 -0.068 0.000 0.915 32 F CB 1.147 40.155 39.000 0.013 0.000 1.208 32 F HN 0.765 nan 8.300 nan 0.000 0.453 33 C N 1.118 120.429 119.300 0.019 0.000 2.466 33 C HA 0.723 5.182 4.460 -0.002 0.000 0.379 33 C C -0.395 174.614 174.990 0.032 0.000 1.251 33 C CA -0.901 58.070 59.018 -0.078 0.000 2.263 33 C CB -0.397 27.350 27.740 0.012 0.000 2.511 33 C HN 0.511 nan 8.230 nan 0.000 0.573 34 F N 1.483 121.509 119.950 0.126 0.000 2.425 34 F HA 0.359 4.885 4.527 -0.001 0.000 0.331 34 F C 1.340 177.189 175.800 0.081 0.000 1.085 34 F CA -0.766 57.297 58.000 0.105 0.000 1.028 34 F CB 0.641 39.704 39.000 0.106 0.000 1.177 34 F HN 0.603 nan 8.300 nan 0.000 0.487 35 D N 0.119 120.685 120.400 0.277 0.000 2.183 35 D HA -0.023 4.616 4.640 -0.002 0.000 0.203 35 D C 0.394 176.774 176.300 0.133 0.000 0.969 35 D CA 1.211 55.307 54.000 0.160 0.000 0.842 35 D CB 0.223 41.091 40.800 0.112 0.000 0.957 35 D HN 0.431 nan 8.370 nan 0.000 0.484 36 S N -2.402 113.381 115.700 0.138 0.000 2.587 36 S HA 0.203 4.672 4.470 -0.002 0.000 0.269 36 S C 0.862 175.506 174.600 0.073 0.000 1.154 36 S CA -0.093 58.161 58.200 0.089 0.000 0.824 36 S CB 1.455 64.683 63.200 0.046 0.000 1.118 36 S HN 0.015 nan 8.310 nan 0.000 0.462 37 T N -0.911 113.677 114.554 0.057 0.000 2.759 37 T HA -0.222 4.126 4.350 -0.002 0.000 0.269 37 T C 1.664 176.335 174.700 -0.048 0.000 1.042 37 T CA 2.094 64.211 62.100 0.028 0.000 1.140 37 T CB -0.642 68.246 68.868 0.033 0.000 0.864 37 T HN 0.625 nan 8.240 nan 0.000 0.455 38 Q N 0.896 120.674 119.800 -0.037 0.000 2.050 38 Q HA -0.101 4.238 4.340 -0.002 0.000 0.202 38 Q C 2.530 178.472 176.000 -0.096 0.000 0.980 38 Q CA 1.858 57.629 55.803 -0.054 0.000 0.840 38 Q CB -0.640 28.081 28.738 -0.028 0.000 0.898 38 Q HN 0.699 nan 8.270 nan 0.000 0.424 39 Q N -0.782 118.960 119.800 -0.097 0.000 2.135 39 Q HA -0.134 4.205 4.340 -0.002 0.000 0.204 39 Q C 1.778 177.587 176.000 -0.318 0.000 0.981 39 Q CA 1.819 57.544 55.803 -0.130 0.000 0.856 39 Q CB -0.487 28.222 28.738 -0.049 0.000 0.902 39 Q HN 0.526 nan 8.270 nan 0.000 0.425 40 G N 0.279 108.729 108.800 -0.583 0.000 2.394 40 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.215 40 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.215 40 G C 1.550 176.126 174.900 -0.540 0.000 1.165 40 G CA 1.027 45.280 45.100 -1.412 0.000 0.784 40 G HN 0.503 nan 8.290 nan 0.000 0.535 41 A N 1.258 123.934 122.820 -0.240 0.000 1.883 41 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 41 A C 2.100 179.670 177.584 -0.024 0.000 1.186 41 A CA 2.243 54.243 52.037 -0.062 0.000 0.624 41 A CB -0.531 18.434 19.000 -0.058 0.000 0.822 41 A HN 0.277 nan 8.150 nan 0.000 0.444 42 D N -0.082 120.269 120.400 -0.082 0.000 2.117 42 D HA -0.115 4.524 4.640 -0.002 0.000 0.197 42 D C 1.937 178.198 176.300 -0.065 0.000 0.987 42 D CA 0.994 54.957 54.000 -0.061 0.000 0.829 42 D CB -0.357 40.400 40.800 -0.072 0.000 0.961 42 D HN 0.443 nan 8.370 nan 0.000 0.460 43 L N -0.521 120.623 121.223 -0.133 0.000 2.083 43 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 43 L C 2.324 179.112 176.870 -0.137 0.000 1.083 43 L CA 0.748 55.490 54.840 -0.164 0.000 0.752 43 L CB -0.349 41.571 42.059 -0.231 0.000 0.899 43 L HN 0.002 nan 8.230 nan 0.000 0.433 44 F N 0.122 120.015 119.950 -0.094 0.000 2.216 44 F HA -0.237 4.288 4.527 -0.003 0.000 0.300 44 F C 2.300 178.089 175.800 -0.019 0.000 1.085 44 F CA 1.318 59.299 58.000 -0.033 0.000 1.326 44 F CB -0.111 38.872 39.000 -0.028 0.000 1.027 44 F HN 0.158 nan 8.300 nan 0.000 0.497 45 M N -1.160 118.514 119.600 0.124 0.000 2.493 45 M HA 0.457 4.936 4.480 -0.002 0.000 0.244 45 M C 1.159 177.474 176.300 0.024 0.000 1.182 45 M CA 0.817 56.158 55.300 0.069 0.000 0.981 45 M CB 0.070 32.695 32.600 0.043 0.000 1.551 45 M HN 0.075 nan 8.290 nan 0.000 0.476 46 G N 1.921 110.721 108.800 -0.001 0.000 2.143 46 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.248 46 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.248 46 G C -0.122 174.753 174.900 -0.041 0.000 0.991 46 G CA 0.578 45.661 45.100 -0.029 0.000 0.689 46 G HN 0.647 nan 8.290 nan 0.000 0.522 47 K N 0.438 120.812 120.400 -0.043 0.000 2.213 47 K HA 0.578 4.896 4.320 -0.002 0.000 0.270 47 K C 0.832 177.394 176.600 -0.063 0.000 1.002 47 K CA 0.442 56.702 56.287 -0.045 0.000 0.868 47 K CB 0.709 33.189 32.500 -0.033 0.000 1.093 47 K HN 1.606 nan 8.250 nan 0.000 0.454 48 G N 2.409 111.173 108.800 -0.061 0.000 2.710 48 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.668 48 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.668 48 G C -1.427 173.418 174.900 -0.092 0.000 1.320 48 G CA -0.682 44.378 45.100 -0.067 0.000 0.860 48 G HN 0.604 nan 8.290 nan 0.000 0.538 49 E N -0.396 119.748 120.200 -0.093 0.000 2.199 49 E HA 0.763 5.112 4.350 -0.002 0.000 0.269 49 E C 0.575 177.083 176.600 -0.154 0.000 0.899 49 E CA 0.993 57.315 56.400 -0.131 0.000 0.772 49 E CB 1.380 31.023 29.700 -0.095 0.000 1.155 49 E HN 2.151 nan 8.360 nan 0.000 0.408 50 G N 2.149 110.773 108.800 -0.294 0.000 2.350 50 G HA2 0.165 4.124 3.960 -0.002 0.000 0.282 50 G HA3 0.165 4.124 3.960 -0.002 0.000 0.282 50 G C -1.658 172.833 174.900 -0.683 0.000 1.314 50 G CA -0.889 44.018 45.100 -0.321 0.000 0.915 50 G HN 0.564 nan 8.290 nan 0.000 0.499 51 H N -1.597 117.291 119.070 -0.303 0.000 2.865 51 H HA 0.760 5.315 4.556 -0.002 0.000 0.372 51 H C 0.867 175.999 175.328 -0.326 0.000 1.173 51 H CA -0.645 55.049 56.048 -0.589 0.000 1.147 51 H CB 2.283 31.186 29.762 -1.432 0.000 1.805 51 H HN 0.372 nan 8.280 nan 0.000 0.553 52 I N -0.421 120.072 120.570 -0.129 0.000 3.739 52 I HA 0.178 4.347 4.170 -0.002 0.000 0.272 52 I C -0.969 175.389 176.117 0.401 0.000 1.167 52 I CA 0.044 61.428 61.300 0.139 0.000 1.386 52 I CB 0.927 38.847 38.000 -0.133 0.000 1.490 52 I HN 0.369 nan 8.210 nan 0.000 0.452 53 Y N -0.300 120.122 120.300 0.204 0.000 2.409 53 Y HA 0.207 4.755 4.550 -0.003 0.000 0.321 53 Y C 0.625 176.652 175.900 0.212 0.000 1.209 53 Y CA -0.952 57.302 58.100 0.256 0.000 1.086 53 Y CB 1.451 39.993 38.460 0.136 0.000 1.320 53 Y HN -0.163 nan 8.280 nan 0.000 0.440 54 S N 3.314 118.894 115.700 -0.201 0.000 2.400 54 S HA -0.176 4.293 4.470 -0.002 0.000 0.232 54 S C 1.914 176.437 174.600 -0.129 0.000 1.025 54 S CA 1.712 59.849 58.200 -0.105 0.000 0.993 54 S CB -0.171 62.939 63.200 -0.150 0.000 0.808 54 S HN 0.720 nan 8.310 nan 0.000 0.478 55 R N 0.812 121.188 120.500 -0.206 0.000 2.127 55 R HA -0.020 4.319 4.340 -0.002 0.000 0.238 55 R C 1.828 178.152 176.300 0.041 0.000 1.134 55 R CA 1.151 57.246 56.100 -0.008 0.000 0.975 55 R CB -0.205 30.178 30.300 0.138 0.000 0.865 55 R HN 0.380 nan 8.270 nan 0.000 0.447 56 L N -1.401 119.875 121.223 0.088 0.000 2.249 56 L HA 0.261 4.599 4.340 -0.002 0.000 0.207 56 L C 0.803 177.671 176.870 -0.003 0.000 1.090 56 L CA 0.441 55.307 54.840 0.042 0.000 0.802 56 L CB 0.299 42.382 42.059 0.039 0.000 0.947 56 L HN 0.344 nan 8.230 nan 0.000 0.453 57 G N 0.205 109.008 108.800 0.006 0.000 2.405 57 G HA2 0.102 4.060 3.960 -0.002 0.000 0.312 57 G HA3 0.102 4.060 3.960 -0.002 0.000 0.312 57 G C -1.970 172.948 174.900 0.030 0.000 1.579 57 G CA -0.561 44.546 45.100 0.012 0.000 0.933 57 G HN -0.064 nan 8.290 nan 0.000 0.628 58 N N 3.049 121.745 118.700 -0.007 0.000 2.314 58 N HA 0.472 5.211 4.740 -0.002 0.000 0.294 58 N C -1.916 173.499 175.510 -0.160 0.000 1.029 58 N CA -1.964 51.058 53.050 -0.046 0.000 0.845 58 N CB 3.473 41.985 38.487 0.042 0.000 1.321 58 N HN 0.041 nan 8.380 nan 0.000 0.481 59 P HA -0.093 nan 4.420 nan 0.000 0.216 59 P C 1.014 178.244 177.300 -0.117 0.000 1.153 59 P CA 1.724 64.576 63.100 -0.414 0.000 0.858 59 P CB 0.260 31.377 31.700 -0.972 0.000 0.789 60 T N -1.020 113.604 114.554 0.117 0.000 2.821 60 T HA -0.070 4.279 4.350 -0.002 0.000 0.267 60 T C 1.842 176.587 174.700 0.075 0.000 1.046 60 T CA 1.080 63.315 62.100 0.226 0.000 1.139 60 T CB -0.950 68.144 68.868 0.375 0.000 0.871 60 T HN -0.105 nan 8.240 nan 0.000 0.454 61 V N 1.675 121.626 119.914 0.062 0.000 2.307 61 V HA -0.168 3.951 4.120 -0.002 0.000 0.245 61 V C 2.461 178.582 176.094 0.044 0.000 1.045 61 V CA 1.665 64.008 62.300 0.071 0.000 1.024 61 V CB -0.641 31.204 31.823 0.037 0.000 0.651 61 V HN 0.535 nan 8.190 nan 0.000 0.449 62 E N -0.443 119.738 120.200 -0.032 0.000 2.118 62 E HA -0.274 4.074 4.350 -0.002 0.000 0.195 62 E C 2.371 178.895 176.600 -0.127 0.000 0.992 62 E CA 1.223 57.581 56.400 -0.070 0.000 0.804 62 E CB -0.191 29.473 29.700 -0.060 0.000 0.741 62 E HN 0.541 nan 8.360 nan 0.000 0.458 63 Q N -0.042 119.627 119.800 -0.218 0.000 2.061 63 Q HA -0.191 4.147 4.340 -0.002 0.000 0.204 63 Q C 2.068 177.992 176.000 -0.126 0.000 0.984 63 Q CA 1.307 56.938 55.803 -0.286 0.000 0.846 63 Q CB -0.272 28.134 28.738 -0.553 0.000 0.902 63 Q HN 0.342 nan 8.270 nan 0.000 0.421 64 F N 1.662 121.524 119.950 -0.146 0.000 2.134 64 F HA -0.198 4.327 4.527 -0.002 0.000 0.299 64 F C 2.022 177.776 175.800 -0.076 0.000 1.097 64 F CA 1.511 59.455 58.000 -0.094 0.000 1.264 64 F CB 0.094 39.058 39.000 -0.060 0.000 1.001 64 F HN 0.104 nan 8.300 nan 0.000 0.479 65 E N -0.094 119.970 120.200 -0.226 0.000 2.085 65 E HA -0.307 4.042 4.350 -0.002 0.000 0.194 65 E C 2.011 178.451 176.600 -0.267 0.000 0.994 65 E CA 1.518 57.753 56.400 -0.275 0.000 0.801 65 E CB -0.260 29.371 29.700 -0.116 0.000 0.743 65 E HN 0.452 nan 8.360 nan 0.000 0.453 66 E N 0.934 121.011 120.200 -0.204 0.000 2.077 66 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 66 E C 1.914 178.404 176.600 -0.183 0.000 0.989 66 E CA 1.361 57.663 56.400 -0.163 0.000 0.800 66 E CB -0.124 29.493 29.700 -0.138 0.000 0.746 66 E HN 0.214 nan 8.360 nan 0.000 0.452 67 M N -0.468 118.993 119.600 -0.231 0.000 2.080 67 M HA -0.170 4.309 4.480 -0.002 0.000 0.260 67 M C 2.194 178.345 176.300 -0.249 0.000 1.068 67 M CA 1.494 56.665 55.300 -0.215 0.000 1.109 67 M CB -0.234 32.245 32.600 -0.202 0.000 1.342 67 M HN 0.064 nan 8.290 nan 0.000 0.405 68 V N -0.634 119.045 119.914 -0.391 0.000 2.358 68 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 68 V C 2.440 178.430 176.094 -0.173 0.000 1.047 68 V CA 1.692 63.798 62.300 -0.323 0.000 1.035 68 V CB -0.571 30.988 31.823 -0.440 0.000 0.658 68 V HN 0.690 nan 8.190 nan 0.000 0.452 69 C N 1.021 120.226 119.300 -0.158 0.000 2.413 69 C HA -0.162 4.297 4.460 -0.002 0.000 0.276 69 C C 3.375 178.324 174.990 -0.069 0.000 1.248 69 C CA 1.674 60.640 59.018 -0.086 0.000 1.742 69 C CB -1.062 26.630 27.740 -0.079 0.000 2.017 69 C HN 0.761 nan 8.230 nan 0.000 0.481 70 S N -0.053 115.597 115.700 -0.084 0.000 2.402 70 S HA -0.140 4.328 4.470 -0.002 0.000 0.229 70 S C 1.839 176.407 174.600 -0.053 0.000 1.021 70 S CA 1.683 59.846 58.200 -0.061 0.000 0.974 70 S CB -0.763 62.400 63.200 -0.062 0.000 0.800 70 S HN 0.766 nan 8.310 nan 0.000 0.484 71 I N 0.772 121.301 120.570 -0.069 0.000 2.852 71 I HA 0.031 4.200 4.170 -0.002 0.000 0.264 71 I C 2.087 178.186 176.117 -0.031 0.000 1.179 71 I CA 0.827 62.093 61.300 -0.056 0.000 1.480 71 I CB -0.024 37.928 38.000 -0.081 0.000 1.111 71 I HN 0.185 nan 8.210 nan 0.000 0.441 72 E N 1.109 121.296 120.200 -0.022 0.000 2.274 72 E HA -0.025 4.324 4.350 -0.002 0.000 0.194 72 E C 1.419 178.026 176.600 0.012 0.000 0.996 72 E CA 0.911 57.320 56.400 0.015 0.000 0.840 72 E CB -0.131 29.592 29.700 0.038 0.000 0.772 72 E HN 0.622 nan 8.360 nan 0.000 0.491 73 G N 1.487 110.285 108.800 -0.003 0.000 2.212 73 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.255 73 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.255 73 G C 0.290 175.191 174.900 0.002 0.000 1.062 73 G CA 0.352 45.451 45.100 -0.002 0.000 0.815 73 G HN 0.508 nan 8.290 nan 0.000 0.497 74 A N -0.767 122.054 122.820 0.001 0.000 2.242 74 A HA 0.961 5.280 4.320 -0.002 0.000 0.304 74 A C 1.553 179.138 177.584 0.003 0.000 1.100 74 A CA 0.513 52.556 52.037 0.009 0.000 0.860 74 A CB 0.826 19.838 19.000 0.019 0.000 1.168 74 A HN 1.655 nan 8.150 nan 0.000 0.503 75 A N -0.614 122.212 122.820 0.011 0.000 2.016 75 A HA 0.495 4.813 4.320 -0.002 0.000 0.217 75 A C 1.075 178.663 177.584 0.007 0.000 1.162 75 A CA 1.446 53.488 52.037 0.008 0.000 0.662 75 A CB -0.416 18.593 19.000 0.015 0.000 0.812 75 A HN 2.162 nan 8.150 nan 0.000 0.450 76 G N -2.364 106.445 108.800 0.015 0.000 2.547 76 G HA2 0.488 4.447 3.960 -0.002 0.000 0.291 76 G HA3 0.488 4.447 3.960 -0.002 0.000 0.291 76 G C -1.246 173.667 174.900 0.022 0.000 1.471 76 G CA 0.001 45.106 45.100 0.008 0.000 0.798 76 G HN 0.247 nan 8.290 nan 0.000 0.504 77 S N -1.171 114.529 115.700 0.000 0.000 2.568 77 S HA 0.893 5.361 4.470 -0.002 0.000 0.293 77 S C -0.236 174.367 174.600 0.004 0.000 1.089 77 S CA -0.128 58.080 58.200 0.014 0.000 0.945 77 S CB 1.878 65.046 63.200 -0.053 0.000 1.077 77 S HN 1.676 nan 8.310 nan 0.000 0.485 78 A N 1.299 124.145 122.820 0.043 0.000 2.356 78 A HA 0.858 5.177 4.320 -0.002 0.000 0.310 78 A C -0.328 177.148 177.584 -0.181 0.000 1.075 78 A CA -0.691 51.285 52.037 -0.103 0.000 0.746 78 A CB 0.985 19.926 19.000 -0.098 0.000 1.221 78 A HN 1.019 nan 8.150 nan 0.000 0.443 79 A N 1.553 124.221 122.820 -0.255 0.000 2.295 79 A HA 0.911 5.230 4.320 -0.002 0.000 0.318 79 A C -0.799 176.507 177.584 -0.463 0.000 1.134 79 A CA -0.192 51.798 52.037 -0.078 0.000 0.827 79 A CB 0.250 19.349 19.000 0.165 0.000 1.136 79 A HN 0.778 nan 8.150 nan 0.000 0.493 80 F N -0.748 119.284 119.950 0.136 0.000 2.650 80 F HA 0.532 5.057 4.527 -0.002 0.000 0.320 80 F C 1.481 177.324 175.800 0.072 0.000 1.091 80 F CA -0.040 58.020 58.000 0.100 0.000 0.962 80 F CB 1.818 40.884 39.000 0.111 0.000 1.363 80 F HN 0.616 nan 8.300 nan 0.000 0.482 81 G N -0.291 108.663 108.800 0.256 0.000 2.559 81 G HA2 0.267 4.226 3.960 -0.002 0.000 0.216 81 G HA3 0.267 4.226 3.960 -0.002 0.000 0.216 81 G C -0.151 174.828 174.900 0.130 0.000 1.126 81 G CA 0.938 46.124 45.100 0.143 0.000 0.778 81 G HN 0.655 nan 8.290 nan 0.000 0.543 82 S N -3.550 112.253 115.700 0.171 0.000 2.595 82 S HA 0.506 4.975 4.470 -0.002 0.000 0.270 82 S C 1.050 175.717 174.600 0.112 0.000 1.145 82 S CA 0.182 58.449 58.200 0.111 0.000 0.825 82 S CB 1.008 64.253 63.200 0.075 0.000 1.107 82 S HN 0.441 nan 8.310 nan 0.000 0.461 83 G N 1.003 109.848 108.800 0.075 0.000 2.505 83 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.220 83 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.220 83 G C 1.157 176.065 174.900 0.013 0.000 1.145 83 G CA 1.433 46.564 45.100 0.052 0.000 0.761 83 G HN 0.573 nan 8.290 nan 0.000 0.571 84 M N 1.093 120.708 119.600 0.024 0.000 2.159 84 M HA 0.022 4.501 4.480 -0.002 0.000 0.263 84 M C 2.799 179.077 176.300 -0.037 0.000 1.063 84 M CA 1.072 56.380 55.300 0.014 0.000 1.110 84 M CB -1.709 30.921 32.600 0.051 0.000 1.374 84 M HN 0.269 nan 8.290 nan 0.000 0.411 85 G N -0.089 108.693 108.800 -0.030 0.000 2.418 85 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.217 85 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.217 85 G C 1.680 176.243 174.900 -0.562 0.000 1.158 85 G CA 1.239 46.287 45.100 -0.087 0.000 0.771 85 G HN 0.540 nan 8.290 nan 0.000 0.545 86 A N 0.661 123.074 122.820 -0.678 0.000 1.902 86 A HA 0.032 4.351 4.320 -0.002 0.000 0.217 86 A C 2.413 179.744 177.584 -0.421 0.000 1.181 86 A CA 1.374 52.834 52.037 -0.962 0.000 0.623 86 A CB -0.340 18.520 19.000 -0.234 0.000 0.818 86 A HN 0.389 nan 8.150 nan 0.000 0.443 87 I N -0.607 119.864 120.570 -0.164 0.000 2.202 87 I HA -0.200 3.969 4.170 -0.002 0.000 0.242 87 I C 2.741 178.845 176.117 -0.021 0.000 1.091 87 I CA 1.353 62.653 61.300 0.001 0.000 1.368 87 I CB -0.364 37.652 38.000 0.027 0.000 1.058 87 I HN 0.218 nan 8.210 nan 0.000 0.410 88 S N 0.571 116.235 115.700 -0.060 0.000 2.365 88 S HA -0.191 4.278 4.470 -0.002 0.000 0.225 88 S C 2.132 176.617 174.600 -0.191 0.000 1.039 88 S CA 1.985 60.165 58.200 -0.034 0.000 1.033 88 S CB -0.276 62.946 63.200 0.037 0.000 0.887 88 S HN 0.417 nan 8.310 nan 0.000 0.447 89 S N 1.190 116.747 115.700 -0.237 0.000 2.453 89 S HA 0.040 4.509 4.470 -0.002 0.000 0.231 89 S C 1.808 176.248 174.600 -0.267 0.000 1.005 89 S CA 0.605 58.602 58.200 -0.338 0.000 0.949 89 S CB -0.120 63.111 63.200 0.051 0.000 0.774 89 S HN 0.408 nan 8.310 nan 0.000 0.510 90 S N 0.966 116.608 115.700 -0.096 0.000 2.528 90 S HA 0.025 4.494 4.470 -0.002 0.000 0.219 90 S C 1.955 176.692 174.600 0.228 0.000 0.985 90 S CA 0.895 59.180 58.200 0.141 0.000 0.914 90 S CB 0.007 63.311 63.200 0.173 0.000 0.776 90 S HN 0.837 nan 8.310 nan 0.000 0.526 91 T N -0.120 114.474 114.554 0.067 0.000 3.151 91 T HA 0.289 4.637 4.350 -0.002 0.000 0.239 91 T C 1.580 176.272 174.700 -0.012 0.000 0.979 91 T CA -0.094 62.061 62.100 0.091 0.000 1.194 91 T CB -0.584 68.320 68.868 0.059 0.000 0.982 91 T HN 0.189 nan 8.240 nan 0.000 0.428 92 L N 1.447 122.551 121.223 -0.199 0.000 2.478 92 L HA 0.305 4.644 4.340 -0.002 0.000 0.223 92 L C 2.960 179.547 176.870 -0.471 0.000 1.140 92 L CA 0.589 55.276 54.840 -0.254 0.000 0.842 92 L CB -0.488 41.475 42.059 -0.160 0.000 0.953 92 L HN 0.416 nan 8.230 nan 0.000 0.452 93 A N -0.491 121.871 122.820 -0.763 0.000 2.119 93 A HA -0.073 4.245 4.320 -0.002 0.000 0.217 93 A C 1.726 178.906 177.584 -0.673 0.000 1.153 93 A CA 1.308 52.919 52.037 -0.710 0.000 0.692 93 A CB -0.327 18.175 19.000 -0.830 0.000 0.799 93 A HN 0.417 nan 8.150 nan 0.000 0.458 94 F N -1.382 118.535 119.950 -0.055 0.000 2.619 94 F HA 0.355 4.882 4.527 -0.001 0.000 0.281 94 F C 0.479 176.272 175.800 -0.012 0.000 1.065 94 F CA -0.452 57.541 58.000 -0.012 0.000 1.304 94 F CB 0.088 39.082 39.000 -0.011 0.000 1.059 94 F HN -0.130 nan 8.300 nan 0.000 0.648 95 L N 2.496 123.802 121.223 0.138 0.000 2.349 95 L HA 0.330 4.669 4.340 -0.002 0.000 0.275 95 L C -0.077 176.832 176.870 0.066 0.000 1.115 95 L CA -0.185 54.702 54.840 0.078 0.000 0.820 95 L CB 0.871 42.947 42.059 0.028 0.000 1.135 95 L HN 0.219 nan 8.230 nan 0.000 0.445 96 Q N 2.494 122.333 119.800 0.065 0.000 2.605 96 Q HA 0.408 4.747 4.340 -0.002 0.000 0.296 96 Q C -1.023 175.018 176.000 0.068 0.000 1.056 96 Q CA -1.178 54.664 55.803 0.066 0.000 0.778 96 Q CB 1.746 30.518 28.738 0.056 0.000 1.497 96 Q HN 0.364 nan 8.270 nan 0.000 0.443 97 K N -0.412 120.031 120.400 0.072 0.000 2.484 97 K HA 0.156 4.475 4.320 -0.002 0.000 0.280 97 K C 0.521 177.151 176.600 0.050 0.000 1.013 97 K CA 1.648 57.977 56.287 0.071 0.000 1.029 97 K CB -0.394 32.148 32.500 0.070 0.000 0.902 97 K HN 0.932 nan 8.250 nan 0.000 0.481 98 G N 3.212 112.038 108.800 0.044 0.000 2.217 98 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.246 98 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.246 98 G C -0.272 174.649 174.900 0.036 0.000 0.990 98 G CA 0.221 45.341 45.100 0.033 0.000 0.627 98 G HN 0.713 nan 8.290 nan 0.000 0.522 99 D N 0.063 120.487 120.400 0.040 0.000 2.354 99 D HA 0.575 5.214 4.640 -0.002 0.000 0.247 99 D C 0.216 176.548 176.300 0.053 0.000 1.138 99 D CA 0.147 54.170 54.000 0.037 0.000 0.958 99 D CB 1.063 41.877 40.800 0.024 0.000 1.144 99 D HN 0.452 nan 8.370 nan 0.000 0.458 100 H N -0.182 118.828 119.070 -0.099 0.000 2.572 100 H HA 0.551 5.106 4.556 -0.002 0.000 0.359 100 H C -1.668 173.536 175.328 -0.206 0.000 1.134 100 H CA -0.954 55.006 56.048 -0.147 0.000 1.187 100 H CB 1.038 30.707 29.762 -0.155 0.000 1.597 100 H HN 0.161 nan 8.280 nan 0.000 0.524 101 L N 5.772 126.586 121.223 -0.682 0.000 2.341 101 L HA 0.516 4.855 4.340 -0.002 0.000 0.278 101 L C -1.488 174.889 176.870 -0.821 0.000 1.005 101 L CA -0.431 54.019 54.840 -0.651 0.000 0.818 101 L CB 1.066 42.817 42.059 -0.513 0.000 1.259 101 L HN 0.725 nan 8.230 nan 0.000 0.418 102 I N 5.298 125.477 120.570 -0.652 0.000 2.321 102 I HA 0.667 4.835 4.170 -0.002 0.000 0.291 102 I C 0.080 176.071 176.117 -0.211 0.000 0.998 102 I CA -0.274 60.783 61.300 -0.405 0.000 1.227 102 I CB 1.412 39.203 38.000 -0.347 0.000 1.368 102 I HN 0.832 nan 8.210 nan 0.000 0.466 103 A N 4.727 127.482 122.820 -0.107 0.000 2.384 103 A HA 0.813 5.132 4.320 -0.002 0.000 0.312 103 A C 0.152 177.810 177.584 0.125 0.000 1.113 103 A CA -0.627 51.458 52.037 0.080 0.000 0.779 103 A CB 1.196 20.291 19.000 0.157 0.000 1.307 103 A HN 0.745 nan 8.150 nan 0.000 0.436 104 G N 0.131 109.043 108.800 0.187 0.000 2.484 104 G HA2 0.305 4.264 3.960 -0.002 0.000 0.235 104 G HA3 0.305 4.264 3.960 -0.002 0.000 0.235 104 G C 0.269 175.243 174.900 0.123 0.000 1.282 104 G CA 0.537 45.718 45.100 0.133 0.000 0.857 104 G HN 0.840 nan 8.290 nan 0.000 0.571 105 D N -1.070 119.379 120.400 0.082 0.000 2.323 105 D HA -0.040 4.599 4.640 -0.002 0.000 0.209 105 D C 1.220 177.557 176.300 0.062 0.000 0.973 105 D CA 0.797 54.836 54.000 0.066 0.000 0.874 105 D CB 0.119 40.946 40.800 0.045 0.000 0.930 105 D HN 0.365 nan 8.370 nan 0.000 0.521 106 T N -0.139 114.454 114.554 0.065 0.000 2.809 106 T HA 0.592 4.941 4.350 -0.002 0.000 0.296 106 T C -0.828 173.916 174.700 0.073 0.000 1.015 106 T CA -0.782 61.352 62.100 0.055 0.000 0.954 106 T CB 0.005 68.888 68.868 0.025 0.000 0.950 106 T HN 0.086 nan 8.240 nan 0.000 0.450 107 L N 3.616 124.898 121.223 0.098 0.000 2.415 107 L HA 0.524 4.863 4.340 -0.002 0.000 0.256 107 L C -0.701 176.263 176.870 0.157 0.000 1.010 107 L CA -1.756 53.149 54.840 0.109 0.000 0.826 107 L CB 1.665 43.768 42.059 0.074 0.000 1.405 107 L HN 0.609 nan 8.230 nan 0.000 0.410 108 Y N 0.930 121.234 120.300 0.007 0.000 2.987 108 Y HA -0.065 4.484 4.550 -0.002 0.000 0.339 108 Y C 1.272 177.038 175.900 -0.223 0.000 1.272 108 Y CA 0.888 58.941 58.100 -0.079 0.000 1.562 108 Y CB 1.038 39.455 38.460 -0.072 0.000 1.253 108 Y HN 0.698 nan 8.280 nan 0.000 0.604 109 G N 3.074 111.066 108.800 -1.346 0.000 2.442 109 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.219 109 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.219 109 G C 1.376 175.808 174.900 -0.780 0.000 1.141 109 G CA 1.058 45.565 45.100 -0.990 0.000 0.763 109 G HN 0.784 nan 8.290 nan 0.000 0.554 110 C N 0.438 119.098 119.300 -1.067 0.000 2.495 110 C HA 0.126 4.585 4.460 -0.002 0.000 0.275 110 C C 3.104 177.908 174.990 -0.310 0.000 1.392 110 C CA 1.044 59.781 59.018 -0.467 0.000 1.766 110 C CB -0.699 26.914 27.740 -0.211 0.000 1.933 110 C HN 0.427 nan 8.230 nan 0.000 0.519 111 T N 1.255 115.597 114.554 -0.354 0.000 2.777 111 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 111 T C 1.922 176.242 174.700 -0.634 0.000 1.040 111 T CA 1.456 63.233 62.100 -0.538 0.000 1.141 111 T CB -0.275 68.318 68.868 -0.459 0.000 0.868 111 T HN 0.353 nan 8.240 nan 0.000 0.444 112 V N 1.452 121.132 119.914 -0.390 0.000 2.332 112 V HA -0.193 3.926 4.120 -0.002 0.000 0.248 112 V C 2.726 178.722 176.094 -0.164 0.000 1.055 112 V CA 1.999 64.164 62.300 -0.225 0.000 1.038 112 V CB -0.908 30.826 31.823 -0.149 0.000 0.651 112 V HN 0.502 nan 8.190 nan 0.000 0.450 113 S N -0.198 115.392 115.700 -0.184 0.000 2.356 113 S HA -0.204 4.264 4.470 -0.002 0.000 0.223 113 S C 1.965 176.575 174.600 0.018 0.000 1.032 113 S CA 2.033 60.176 58.200 -0.095 0.000 1.005 113 S CB -0.379 62.768 63.200 -0.089 0.000 0.867 113 S HN 0.444 nan 8.310 nan 0.000 0.449 114 L N 0.801 122.042 121.223 0.031 0.000 2.012 114 L HA 0.052 4.391 4.340 -0.002 0.000 0.210 114 L C 1.988 179.026 176.870 0.281 0.000 1.073 114 L CA 1.973 56.943 54.840 0.215 0.000 0.748 114 L CB -0.793 41.285 42.059 0.032 0.000 0.891 114 L HN 0.504 nan 8.230 nan 0.000 0.431 115 F N -2.082 117.850 119.950 -0.030 0.000 2.456 115 F HA -0.096 4.429 4.527 -0.002 0.000 0.298 115 F C 2.103 177.855 175.800 -0.080 0.000 1.104 115 F CA 0.725 58.680 58.000 -0.076 0.000 1.435 115 F CB 0.014 38.940 39.000 -0.124 0.000 1.078 115 F HN 0.116 nan 8.300 nan 0.000 0.546 116 T N -2.581 112.040 114.554 0.112 0.000 2.978 116 T HA -0.024 4.325 4.350 -0.002 0.000 0.248 116 T C 1.234 175.894 174.700 -0.067 0.000 1.018 116 T CA 0.416 62.524 62.100 0.014 0.000 1.026 116 T CB 0.057 68.929 68.868 0.007 0.000 1.032 116 T HN 0.254 nan 8.240 nan 0.000 0.485 117 H N -1.288 117.640 119.070 -0.237 0.000 2.368 117 H HA 0.202 4.757 4.556 -0.002 0.000 0.311 117 H C 1.607 176.592 175.328 -0.570 0.000 1.042 117 H CA 1.020 56.777 56.048 -0.485 0.000 1.377 117 H CB 0.002 29.323 29.762 -0.735 0.000 1.473 117 H HN 0.321 nan 8.280 nan 0.000 0.593 118 W N 0.829 122.028 121.300 -0.168 0.000 2.444 118 W HA 0.007 4.666 4.660 -0.001 0.000 0.308 118 W C 2.188 178.353 176.519 -0.589 0.000 1.183 118 W CA 0.524 57.623 57.345 -0.411 0.000 1.340 118 W CB -0.343 29.011 29.460 -0.178 0.000 1.138 118 W HN 0.114 nan 8.180 nan 0.000 0.510 119 L N 0.201 121.401 121.223 -0.038 0.000 2.013 119 L HA -0.190 4.148 4.340 -0.002 0.000 0.212 119 L C -0.454 176.351 176.870 -0.107 0.000 1.073 119 L CA 1.521 56.345 54.840 -0.027 0.000 0.753 119 L CB -2.490 39.586 42.059 0.029 0.000 0.890 119 L HN -0.054 nan 8.230 nan 0.000 0.432 120 P HA -0.134 nan 4.420 nan 0.000 0.220 120 P C 1.439 178.641 177.300 -0.164 0.000 1.148 120 P CA 1.268 64.289 63.100 -0.132 0.000 0.803 120 P CB -0.068 31.541 31.700 -0.152 0.000 0.782 121 R N -1.500 118.807 120.500 -0.322 0.000 2.189 121 R HA 0.032 4.371 4.340 -0.002 0.000 0.218 121 R C 1.362 177.630 176.300 -0.054 0.000 1.074 121 R CA 0.901 56.828 56.100 -0.289 0.000 0.991 121 R CB -0.476 29.548 30.300 -0.459 0.000 0.883 121 R HN 0.299 nan 8.270 nan 0.000 0.457 122 F N -0.366 119.615 119.950 0.052 0.000 2.645 122 F HA 0.258 4.784 4.527 -0.002 0.000 0.300 122 F C 1.281 177.100 175.800 0.032 0.000 1.115 122 F CA -0.191 57.843 58.000 0.056 0.000 1.355 122 F CB 0.864 39.911 39.000 0.079 0.000 1.026 122 F HN 0.130 nan 8.300 nan 0.000 0.536 123 G N 1.723 110.608 108.800 0.141 0.000 2.143 123 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.248 123 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.248 123 G C -0.004 174.936 174.900 0.067 0.000 0.991 123 G CA -0.271 44.878 45.100 0.083 0.000 0.689 123 G HN 0.385 nan 8.290 nan 0.000 0.522 124 I N 0.982 121.591 120.570 0.065 0.000 2.331 124 I HA 0.308 4.477 4.170 -0.002 0.000 0.292 124 I C 0.474 176.593 176.117 0.003 0.000 0.998 124 I CA -0.589 60.733 61.300 0.036 0.000 1.267 124 I CB 1.071 39.094 38.000 0.038 0.000 1.386 124 I HN 0.126 nan 8.210 nan 0.000 0.476 125 E N 5.541 125.755 120.200 0.024 0.000 2.289 125 E HA 0.433 4.781 4.350 -0.002 0.000 0.278 125 E C -1.075 175.548 176.600 0.039 0.000 1.032 125 E CA -0.460 55.976 56.400 0.060 0.000 0.854 125 E CB 1.795 31.566 29.700 0.119 0.000 1.046 125 E HN 0.265 nan 8.360 nan 0.000 0.409 126 V N 3.603 123.516 119.914 -0.001 0.000 2.638 126 V HA 0.274 4.393 4.120 -0.002 0.000 0.306 126 V C -0.681 175.397 176.094 -0.028 0.000 1.052 126 V CA -0.892 61.346 62.300 -0.105 0.000 0.885 126 V CB 2.035 33.783 31.823 -0.124 0.000 0.999 126 V HN 0.674 nan 8.190 nan 0.000 0.424 127 D N 4.186 124.549 120.400 -0.062 0.000 2.505 127 D HA 0.484 5.123 4.640 -0.002 0.000 0.249 127 D C -0.763 175.525 176.300 -0.021 0.000 1.082 127 D CA -0.313 53.692 54.000 0.008 0.000 0.839 127 D CB 2.803 43.664 40.800 0.102 0.000 1.317 127 D HN 0.321 nan 8.370 nan 0.000 0.497 128 L N 3.361 124.593 121.223 0.015 0.000 2.265 128 L HA 0.439 4.778 4.340 -0.002 0.000 0.288 128 L C -0.206 176.686 176.870 0.036 0.000 1.058 128 L CA -0.458 54.405 54.840 0.038 0.000 0.809 128 L CB 0.823 42.914 42.059 0.054 0.000 1.179 128 L HN 0.168 nan 8.230 nan 0.000 0.429 129 I N 2.027 122.622 120.570 0.041 0.000 2.828 129 I HA 0.187 4.356 4.170 -0.002 0.000 0.302 129 I C -0.278 175.866 176.117 0.045 0.000 1.101 129 I CA -0.728 60.596 61.300 0.041 0.000 1.031 129 I CB 2.170 40.194 38.000 0.041 0.000 1.231 129 I HN 0.470 nan 8.210 nan 0.000 0.427 130 D N 2.818 123.241 120.400 0.040 0.000 2.348 130 D HA 0.063 4.702 4.640 -0.002 0.000 0.259 130 D C 1.115 177.440 176.300 0.041 0.000 1.296 130 D CA 0.097 54.119 54.000 0.037 0.000 0.931 130 D CB 0.622 41.438 40.800 0.026 0.000 1.067 130 D HN 0.627 nan 8.370 nan 0.000 0.503 131 T N -0.397 114.185 114.554 0.046 0.000 3.129 131 T HA -0.062 4.286 4.350 -0.002 0.000 0.251 131 T C 1.676 176.400 174.700 0.040 0.000 1.117 131 T CA 0.356 62.485 62.100 0.048 0.000 1.034 131 T CB -0.274 68.625 68.868 0.052 0.000 0.968 131 T HN 0.261 nan 8.240 nan 0.000 0.526 132 S N 0.373 116.093 115.700 0.034 0.000 2.555 132 S HA 0.001 4.470 4.470 -0.002 0.000 0.230 132 S C 0.412 175.024 174.600 0.019 0.000 0.978 132 S CA 0.036 58.251 58.200 0.025 0.000 0.934 132 S CB -0.270 62.939 63.200 0.014 0.000 0.766 132 S HN 0.461 nan 8.310 nan 0.000 0.533 133 D N 0.784 121.199 120.400 0.024 0.000 2.440 133 D HA 0.352 4.991 4.640 -0.002 0.000 0.252 133 D C 0.957 177.277 176.300 0.033 0.000 1.180 133 D CA -0.569 53.444 54.000 0.022 0.000 0.894 133 D CB 1.693 42.505 40.800 0.019 0.000 1.111 133 D HN -0.055 nan 8.370 nan 0.000 0.544 134 V N 3.683 123.613 119.914 0.027 0.000 2.453 134 V HA -0.204 3.915 4.120 -0.002 0.000 0.252 134 V C 2.086 178.203 176.094 0.039 0.000 1.068 134 V CA 1.475 63.794 62.300 0.032 0.000 1.070 134 V CB -0.243 31.586 31.823 0.010 0.000 0.664 134 V HN 0.548 nan 8.190 nan 0.000 0.461 135 E N 0.206 120.423 120.200 0.028 0.000 2.152 135 E HA -0.140 4.209 4.350 -0.002 0.000 0.192 135 E C 2.206 178.836 176.600 0.050 0.000 0.983 135 E CA 0.781 57.198 56.400 0.029 0.000 0.818 135 E CB -0.185 29.525 29.700 0.016 0.000 0.758 135 E HN 0.620 nan 8.360 nan 0.000 0.467 136 K N 0.574 121.005 120.400 0.051 0.000 2.097 136 K HA -0.048 4.271 4.320 -0.002 0.000 0.205 136 K C 2.230 178.887 176.600 0.096 0.000 1.050 136 K CA 0.855 57.179 56.287 0.062 0.000 0.938 136 K CB -0.014 32.514 32.500 0.047 0.000 0.718 136 K HN -0.062 nan 8.250 nan 0.000 0.442 137 V N 2.032 122.016 119.914 0.116 0.000 2.295 137 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 137 V C 2.058 178.338 176.094 0.311 0.000 1.049 137 V CA 1.698 64.114 62.300 0.194 0.000 1.024 137 V CB -0.396 31.547 31.823 0.200 0.000 0.648 137 V HN 0.285 nan 8.190 nan 0.000 0.447 138 K N 0.410 120.938 120.400 0.214 0.000 2.103 138 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 138 K C 2.224 178.942 176.600 0.197 0.000 1.048 138 K CA 1.555 57.947 56.287 0.175 0.000 0.930 138 K CB -0.403 32.111 32.500 0.024 0.000 0.716 138 K HN 0.487 nan 8.250 nan 0.000 0.444 139 A N 1.117 124.020 122.820 0.140 0.000 2.066 139 A HA 0.019 4.338 4.320 -0.002 0.000 0.218 139 A C 2.154 179.816 177.584 0.129 0.000 1.157 139 A CA 1.431 53.533 52.037 0.108 0.000 0.670 139 A CB -0.280 18.761 19.000 0.069 0.000 0.804 139 A HN 0.308 nan 8.150 nan 0.000 0.453 140 A N -2.087 120.832 122.820 0.165 0.000 2.218 140 A HA 0.140 4.458 4.320 -0.002 0.000 0.209 140 A C 0.754 178.456 177.584 0.196 0.000 1.168 140 A CA -0.390 51.736 52.037 0.149 0.000 0.804 140 A CB -0.279 18.798 19.000 0.127 0.000 0.834 140 A HN 0.646 nan 8.150 nan 0.000 0.482 141 W N 1.851 123.192 121.300 0.068 0.000 2.190 141 W HA 0.344 5.003 4.660 -0.002 0.000 0.330 141 W C -0.409 176.124 176.519 0.024 0.000 1.299 141 W CA 0.400 57.792 57.345 0.078 0.000 1.215 141 W CB 0.559 30.046 29.460 0.044 0.000 1.147 141 W HN 0.112 nan 8.180 nan 0.000 0.563 142 K N 4.284 124.751 120.400 0.112 0.000 2.433 142 K HA 0.283 4.602 4.320 -0.002 0.000 0.252 142 K C -1.836 174.849 176.600 0.143 0.000 1.015 142 K CA -1.630 54.685 56.287 0.046 0.000 0.860 142 K CB 1.513 33.883 32.500 -0.217 0.000 1.359 142 K HN -0.007 nan 8.250 nan 0.000 0.452 143 P HA -0.182 nan 4.420 nan 0.000 0.219 143 P C 0.392 177.747 177.300 0.093 0.000 1.146 143 P CA 1.373 64.536 63.100 0.106 0.000 0.808 143 P CB 0.082 31.815 31.700 0.055 0.000 0.779 144 N N -2.424 116.302 118.700 0.043 0.000 2.230 144 N HA 0.009 4.748 4.740 -0.002 0.000 0.202 144 N C -0.371 175.165 175.510 0.044 0.000 1.119 144 N CA 0.211 53.285 53.050 0.041 0.000 0.851 144 N CB -0.985 37.514 38.487 0.020 0.000 0.990 144 N HN -0.096 nan 8.380 nan 0.000 0.497 145 T N 1.819 116.382 114.554 0.014 0.000 2.829 145 T HA 0.091 4.440 4.350 -0.002 0.000 0.293 145 T C 0.941 175.566 174.700 -0.124 0.000 0.970 145 T CA 0.092 62.105 62.100 -0.145 0.000 1.168 145 T CB 1.085 69.534 68.868 -0.700 0.000 0.911 145 T HN 0.092 nan 8.240 nan 0.000 0.535 146 K N 2.199 122.516 120.400 -0.138 0.000 2.412 146 K HA 0.332 4.651 4.320 -0.002 0.000 0.202 146 K C 0.222 176.762 176.600 -0.100 0.000 1.102 146 K CA 0.160 56.409 56.287 -0.063 0.000 1.027 146 K CB 0.735 33.223 32.500 -0.020 0.000 0.931 146 K HN 0.605 nan 8.250 nan 0.000 0.557 147 M N 0.618 120.096 119.600 -0.203 0.000 2.413 147 M HA 0.282 4.760 4.480 -0.002 0.000 0.287 147 M C -1.876 174.272 176.300 -0.253 0.000 1.186 147 M CA -0.641 54.554 55.300 -0.175 0.000 0.927 147 M CB 2.306 34.827 32.600 -0.132 0.000 1.715 147 M HN -0.297 nan 8.290 nan 0.000 0.478 148 V N 3.801 123.629 119.914 -0.144 0.000 2.540 148 V HA 0.479 4.598 4.120 -0.002 0.000 0.302 148 V C -1.635 174.462 176.094 0.005 0.000 1.035 148 V CA -0.564 61.672 62.300 -0.107 0.000 0.873 148 V CB 1.808 33.605 31.823 -0.044 0.000 0.992 148 V HN 0.773 nan 8.190 nan 0.000 0.428 149 Y N 5.763 126.010 120.300 -0.089 0.000 2.328 149 Y HA 0.765 5.313 4.550 -0.002 0.000 0.336 149 Y C -0.913 175.017 175.900 0.050 0.000 0.960 149 Y CA -0.647 57.456 58.100 0.004 0.000 1.134 149 Y CB 1.296 39.786 38.460 0.051 0.000 1.166 149 Y HN 0.533 nan 8.280 nan 0.000 0.464 150 L N 5.197 126.229 121.223 -0.318 0.000 2.341 150 L HA 0.594 4.933 4.340 -0.002 0.000 0.267 150 L C -0.884 175.816 176.870 -0.284 0.000 1.009 150 L CA -1.009 53.735 54.840 -0.161 0.000 0.819 150 L CB 2.379 44.379 42.059 -0.098 0.000 1.323 150 L HN 0.561 nan 8.230 nan 0.000 0.425 151 E N 1.249 121.398 120.200 -0.086 0.000 2.216 151 E HA 0.490 4.838 4.350 -0.002 0.000 0.260 151 E C -1.612 174.967 176.600 -0.036 0.000 0.880 151 E CA -0.166 56.191 56.400 -0.071 0.000 0.765 151 E CB 2.059 31.761 29.700 0.003 0.000 1.174 151 E HN 0.463 nan 8.360 nan 0.000 0.417 152 S N 4.579 120.266 115.700 -0.021 0.000 2.614 152 S HA 0.482 4.951 4.470 -0.002 0.000 0.275 152 S C -2.818 171.830 174.600 0.080 0.000 1.161 152 S CA -1.376 56.842 58.200 0.031 0.000 0.969 152 S CB 1.272 64.494 63.200 0.038 0.000 1.059 152 S HN 0.270 nan 8.310 nan 0.000 0.482 153 P HA 0.287 nan 4.420 nan 0.000 0.268 153 P C -0.813 176.470 177.300 -0.029 0.000 1.204 153 P CA -0.161 63.011 63.100 0.120 0.000 0.768 153 P CB 0.440 32.257 31.700 0.196 0.000 0.842 154 A N 2.952 125.743 122.820 -0.049 0.000 2.407 154 A HA 0.211 4.529 4.320 -0.002 0.000 0.248 154 A C 0.460 177.811 177.584 -0.387 0.000 1.082 154 A CA -0.182 51.757 52.037 -0.165 0.000 0.785 154 A CB -0.214 18.767 19.000 -0.030 0.000 1.020 154 A HN 0.561 nan 8.150 nan 0.000 0.489 155 N N 1.766 120.163 118.700 -0.504 0.000 2.419 155 N HA 0.375 5.113 4.740 -0.002 0.000 0.264 155 N C -2.207 173.262 175.510 -0.067 0.000 1.031 155 N CA -2.073 50.693 53.050 -0.473 0.000 0.951 155 N CB 1.422 39.673 38.487 -0.394 0.000 1.101 155 N HN 0.286 nan 8.380 nan 0.000 0.488 156 P HA 0.153 nan 4.420 nan 0.000 0.291 156 P C 0.502 177.839 177.300 0.063 0.000 1.341 156 P CA 0.209 63.319 63.100 0.016 0.000 0.999 156 P CB 0.272 31.938 31.700 -0.058 0.000 1.501 157 T N -4.444 110.120 114.554 0.017 0.000 3.113 157 T HA 0.037 4.386 4.350 -0.002 0.000 0.256 157 T C 1.014 175.835 174.700 0.202 0.000 1.131 157 T CA 0.339 62.501 62.100 0.103 0.000 1.074 157 T CB -1.504 67.415 68.868 0.085 0.000 0.944 157 T HN 0.044 nan 8.240 nan 0.000 0.516 158 C N 0.784 120.178 119.300 0.158 0.000 4.400 158 C HA -0.136 4.323 4.460 -0.002 0.000 0.275 158 C C 0.707 175.888 174.990 0.319 0.000 1.391 158 C CA 0.295 59.412 59.018 0.166 0.000 1.816 158 C CB -2.589 25.134 27.740 -0.029 0.000 1.404 158 C HN 0.849 nan 8.230 nan 0.000 0.754 159 K N 0.840 121.415 120.400 0.292 0.000 2.511 159 K HA 0.270 4.589 4.320 -0.002 0.000 0.280 159 K C -0.022 176.701 176.600 0.205 0.000 1.008 159 K CA 0.366 56.808 56.287 0.258 0.000 1.050 159 K CB 0.484 33.060 32.500 0.126 0.000 0.889 159 K HN 0.303 nan 8.250 nan 0.000 0.484 160 V N 4.049 124.092 119.914 0.216 0.000 2.427 160 V HA 0.191 4.309 4.120 -0.002 0.000 0.286 160 V C -0.256 175.895 176.094 0.095 0.000 1.034 160 V CA -0.540 61.863 62.300 0.171 0.000 0.893 160 V CB 1.622 33.576 31.823 0.219 0.000 0.982 160 V HN 0.829 nan 8.190 nan 0.000 0.452 161 S N 2.440 118.184 115.700 0.073 0.000 2.593 161 S HA 0.321 4.789 4.470 -0.002 0.000 0.297 161 S C -0.362 174.261 174.600 0.039 0.000 1.112 161 S CA -0.529 57.699 58.200 0.047 0.000 1.043 161 S CB 1.448 64.669 63.200 0.036 0.000 1.054 161 S HN 0.858 nan 8.310 nan 0.000 0.516 162 D N 1.809 122.226 120.400 0.028 0.000 2.453 162 D HA 0.217 4.856 4.640 -0.002 0.000 0.223 162 D C 0.889 177.194 176.300 0.008 0.000 1.183 162 D CA -0.190 53.822 54.000 0.019 0.000 0.933 162 D CB -0.212 40.596 40.800 0.013 0.000 1.038 162 D HN 0.424 nan 8.370 nan 0.000 0.513 163 I N 2.676 123.250 120.570 0.006 0.000 2.202 163 I HA -0.236 3.933 4.170 -0.002 0.000 0.242 163 I C 2.420 178.525 176.117 -0.020 0.000 1.091 163 I CA 0.723 62.018 61.300 -0.007 0.000 1.368 163 I CB -0.001 37.997 38.000 -0.005 0.000 1.058 163 I HN 0.302 nan 8.210 nan 0.000 0.410 164 K N 0.810 121.203 120.400 -0.011 0.000 2.009 164 K HA -0.149 4.170 4.320 -0.002 0.000 0.210 164 K C 2.190 178.769 176.600 -0.036 0.000 1.049 164 K CA 1.694 57.971 56.287 -0.016 0.000 0.929 164 K CB -0.626 31.873 32.500 -0.002 0.000 0.714 164 K HN 0.442 nan 8.250 nan 0.000 0.440 165 G N 1.464 110.249 108.800 -0.025 0.000 2.440 165 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 165 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 165 G C 1.521 176.392 174.900 -0.048 0.000 1.154 165 G CA 0.787 45.869 45.100 -0.031 0.000 0.767 165 G HN 0.176 nan 8.290 nan 0.000 0.552 166 I N 1.251 121.801 120.570 -0.034 0.000 2.394 166 I HA -0.087 4.082 4.170 -0.002 0.000 0.251 166 I C 3.225 179.290 176.117 -0.087 0.000 1.136 166 I CA 0.730 62.018 61.300 -0.019 0.000 1.425 166 I CB -0.095 37.919 38.000 0.023 0.000 1.079 166 I HN 0.239 nan 8.210 nan 0.000 0.425 167 A N 0.474 123.196 122.820 -0.163 0.000 1.908 167 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 167 A C 2.433 179.625 177.584 -0.652 0.000 1.181 167 A CA 1.721 53.509 52.037 -0.415 0.000 0.627 167 A CB -0.973 17.829 19.000 -0.329 0.000 0.818 167 A HN 0.226 nan 8.150 nan 0.000 0.445 168 V N -0.204 119.528 119.914 -0.303 0.000 2.282 168 V HA -0.291 3.828 4.120 -0.002 0.000 0.249 168 V C 2.592 178.582 176.094 -0.174 0.000 1.057 168 V CA 2.259 64.463 62.300 -0.161 0.000 1.032 168 V CB -0.899 30.882 31.823 -0.070 0.000 0.645 168 V HN 0.406 nan 8.190 nan 0.000 0.447 169 V N -1.037 118.754 119.914 -0.205 0.000 2.307 169 V HA -0.276 3.842 4.120 -0.002 0.000 0.245 169 V C 2.529 178.436 176.094 -0.312 0.000 1.045 169 V CA 2.140 64.248 62.300 -0.319 0.000 1.024 169 V CB -0.916 30.677 31.823 -0.384 0.000 0.651 169 V HN 0.656 nan 8.190 nan 0.000 0.449 170 C N -0.239 119.004 119.300 -0.095 0.000 2.413 170 C HA -0.174 4.285 4.460 -0.002 0.000 0.276 170 C C 2.680 177.735 174.990 0.108 0.000 1.248 170 C CA 0.886 59.982 59.018 0.130 0.000 1.742 170 C CB -1.423 26.378 27.740 0.102 0.000 2.017 170 C HN 0.628 nan 8.230 nan 0.000 0.481 171 H N 0.775 119.852 119.070 0.010 0.000 2.389 171 H HA -0.049 4.505 4.556 -0.002 0.000 0.299 171 H C 2.128 177.441 175.328 -0.024 0.000 1.081 171 H CA 1.310 57.356 56.048 -0.004 0.000 1.345 171 H CB -0.611 29.141 29.762 -0.015 0.000 1.393 171 H HN 0.637 nan 8.280 nan 0.000 0.520 172 E N 0.422 120.656 120.200 0.056 0.000 2.208 172 E HA -0.052 4.297 4.350 -0.002 0.000 0.193 172 E C 1.430 178.006 176.600 -0.040 0.000 0.988 172 E CA 0.466 56.854 56.400 -0.020 0.000 0.828 172 E CB 0.191 29.838 29.700 -0.088 0.000 0.763 172 E HN 0.354 nan 8.360 nan 0.000 0.478 173 R N -0.720 119.756 120.500 -0.039 0.000 2.472 173 R HA 0.164 4.503 4.340 -0.002 0.000 0.279 173 R C 0.543 176.940 176.300 0.162 0.000 0.953 173 R CA 0.407 56.513 56.100 0.010 0.000 1.088 173 R CB 1.218 31.416 30.300 -0.171 0.000 1.197 173 R HN 0.145 nan 8.270 nan 0.000 0.536 174 G N 1.194 110.079 108.800 0.141 0.000 2.182 174 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.248 174 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.248 174 G C -0.071 174.926 174.900 0.162 0.000 1.042 174 G CA 0.201 45.380 45.100 0.132 0.000 0.775 174 G HN 0.464 nan 8.290 nan 0.000 0.501 175 A N -0.252 122.706 122.820 0.230 0.000 2.337 175 A HA 0.866 5.184 4.320 -0.002 0.000 0.329 175 A C 0.548 178.189 177.584 0.094 0.000 1.146 175 A CA -0.639 51.502 52.037 0.173 0.000 0.800 175 A CB 0.871 20.035 19.000 0.272 0.000 1.220 175 A HN 0.450 nan 8.150 nan 0.000 0.472 176 R N 0.370 120.864 120.500 -0.010 0.000 2.438 176 R HA 0.303 4.641 4.340 -0.002 0.000 0.287 176 R C -0.910 175.371 176.300 -0.032 0.000 1.077 176 R CA -0.429 55.634 56.100 -0.061 0.000 1.034 176 R CB 0.693 30.862 30.300 -0.219 0.000 0.993 176 R HN 0.543 nan 8.270 nan 0.000 0.459 177 L N 4.157 125.373 121.223 -0.013 0.000 2.272 177 L HA 0.333 4.672 4.340 -0.002 0.000 0.289 177 L C -1.044 175.799 176.870 -0.045 0.000 1.032 177 L CA -0.360 54.466 54.840 -0.023 0.000 0.810 177 L CB 1.695 43.738 42.059 -0.025 0.000 1.205 177 L HN 0.265 nan 8.230 nan 0.000 0.422 178 V N 5.845 125.723 119.914 -0.061 0.000 2.459 178 V HA 0.606 4.725 4.120 -0.002 0.000 0.295 178 V C -0.458 175.477 176.094 -0.265 0.000 1.029 178 V CA -0.670 61.577 62.300 -0.088 0.000 0.874 178 V CB 1.851 33.706 31.823 0.052 0.000 0.985 178 V HN 0.519 nan 8.190 nan 0.000 0.438 179 V N 3.089 122.857 119.914 -0.243 0.000 2.483 179 V HA 0.381 4.500 4.120 -0.002 0.000 0.297 179 V C -0.558 175.355 176.094 -0.301 0.000 1.027 179 V CA -0.616 61.506 62.300 -0.298 0.000 0.855 179 V CB 1.973 33.700 31.823 -0.159 0.000 0.995 179 V HN 0.896 nan 8.190 nan 0.000 0.424 180 D N 4.136 124.314 120.400 -0.369 0.000 2.365 180 D HA 0.426 5.064 4.640 -0.002 0.000 0.237 180 D C 0.582 176.778 176.300 -0.174 0.000 1.190 180 D CA -0.063 53.801 54.000 -0.226 0.000 0.867 180 D CB 1.817 42.553 40.800 -0.107 0.000 1.050 180 D HN 0.657 nan 8.370 nan 0.000 0.491 181 A N 3.202 125.855 122.820 -0.279 0.000 2.423 181 A HA 0.100 4.419 4.320 -0.002 0.000 0.246 181 A C 1.879 179.525 177.584 0.103 0.000 1.278 181 A CA -0.163 51.800 52.037 -0.123 0.000 0.903 181 A CB -0.076 18.855 19.000 -0.115 0.000 0.997 181 A HN 0.568 nan 8.150 nan 0.000 0.510 182 T N -0.071 114.559 114.554 0.127 0.000 2.649 182 T HA -0.233 4.116 4.350 -0.002 0.000 0.268 182 T C 1.307 176.308 174.700 0.502 0.000 1.036 182 T CA 2.047 64.366 62.100 0.366 0.000 1.157 182 T CB -0.432 68.591 68.868 0.258 0.000 0.861 182 T HN 0.474 nan 8.240 nan 0.000 0.445 183 F N 1.167 121.241 119.950 0.208 0.000 2.502 183 F HA 0.037 4.563 4.527 -0.002 0.000 0.298 183 F C 2.412 178.356 175.800 0.240 0.000 1.111 183 F CA 0.657 58.810 58.000 0.255 0.000 1.445 183 F CB -0.312 38.787 39.000 0.165 0.000 1.081 183 F HN 0.152 nan 8.300 nan 0.000 0.558 184 T N -1.828 112.919 114.554 0.322 0.000 2.978 184 T HA 0.161 4.510 4.350 -0.002 0.000 0.248 184 T C 0.334 175.075 174.700 0.069 0.000 1.018 184 T CA 0.693 62.902 62.100 0.182 0.000 1.026 184 T CB -0.122 68.878 68.868 0.220 0.000 1.032 184 T HN 0.235 nan 8.240 nan 0.000 0.485 185 S N 1.445 117.231 115.700 0.144 0.000 3.461 185 S HA -0.072 4.397 4.470 -0.002 0.000 0.820 185 S C -2.627 172.000 174.600 0.046 0.000 1.142 185 S CA -0.121 58.104 58.200 0.041 0.000 1.078 185 S CB -1.231 61.848 63.200 -0.201 0.000 0.674 185 S HN 0.170 nan 8.310 nan 0.000 0.333 186 P HA 0.147 nan 4.420 nan 0.000 0.234 186 P C 1.479 178.718 177.300 -0.102 0.000 1.167 186 P CA 1.075 64.158 63.100 -0.029 0.000 0.763 186 P CB -0.594 31.040 31.700 -0.110 0.000 0.835 187 C N -1.788 117.358 119.300 -0.256 0.000 2.435 187 C HA 0.012 4.471 4.460 -0.002 0.000 0.279 187 C C 2.323 177.166 174.990 -0.245 0.000 1.321 187 C CA 0.746 59.525 59.018 -0.399 0.000 1.752 187 C CB -1.915 25.316 27.740 -0.847 0.000 1.959 187 C HN 0.209 nan 8.230 nan 0.000 0.500 188 F N -1.781 118.142 119.950 -0.045 0.000 2.740 188 F HA 0.364 4.890 4.527 -0.002 0.000 0.304 188 F C 0.283 176.055 175.800 -0.047 0.000 1.098 188 F CA -0.423 57.534 58.000 -0.071 0.000 1.258 188 F CB 0.486 39.419 39.000 -0.113 0.000 1.061 188 F HN -0.020 nan 8.300 nan 0.000 0.598 189 L N 1.382 122.704 121.223 0.164 0.000 2.439 189 L HA 0.433 4.772 4.340 -0.002 0.000 0.270 189 L C -1.121 175.809 176.870 0.100 0.000 0.972 189 L CA -0.639 54.271 54.840 0.116 0.000 0.836 189 L CB 1.525 43.659 42.059 0.125 0.000 1.255 189 L HN -0.097 nan 8.230 nan 0.000 0.404 190 K N 6.518 126.960 120.400 0.070 0.000 2.530 190 K HA 0.407 4.726 4.320 -0.002 0.000 0.230 190 K C -2.131 174.496 176.600 0.046 0.000 1.002 190 K CA -1.454 54.870 56.287 0.062 0.000 1.014 190 K CB 1.576 34.103 32.500 0.045 0.000 1.286 190 K HN 0.345 nan 8.250 nan 0.000 0.480 191 P HA -0.125 nan 4.420 nan 0.000 0.218 191 P C 0.927 178.243 177.300 0.027 0.000 1.149 191 P CA 0.927 64.039 63.100 0.020 0.000 0.817 191 P CB 0.251 31.946 31.700 -0.009 0.000 0.785 192 L N -0.370 120.872 121.223 0.032 0.000 2.187 192 L HA -0.176 4.163 4.340 -0.002 0.000 0.213 192 L C 1.986 178.877 176.870 0.034 0.000 1.100 192 L CA 1.535 56.395 54.840 0.034 0.000 0.765 192 L CB -1.039 41.038 42.059 0.030 0.000 0.904 192 L HN 0.106 nan 8.230 nan 0.000 0.437 193 E N 0.188 120.407 120.200 0.031 0.000 2.358 193 E HA -0.051 4.298 4.350 -0.002 0.000 0.195 193 E C 1.890 178.511 176.600 0.034 0.000 1.010 193 E CA 0.503 56.920 56.400 0.028 0.000 0.856 193 E CB 0.120 29.834 29.700 0.024 0.000 0.795 193 E HN 0.538 nan 8.360 nan 0.000 0.504 194 L N -0.595 120.650 121.223 0.037 0.000 2.607 194 L HA 0.242 4.581 4.340 -0.002 0.000 0.228 194 L C 1.314 178.218 176.870 0.058 0.000 1.123 194 L CA 0.309 55.171 54.840 0.036 0.000 0.890 194 L CB 0.435 42.507 42.059 0.022 0.000 1.103 194 L HN 0.263 nan 8.230 nan 0.000 0.468 195 G N -0.153 108.705 108.800 0.096 0.000 2.184 195 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.206 195 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.206 195 G C 0.431 175.441 174.900 0.183 0.000 0.995 195 G CA -0.145 45.083 45.100 0.214 0.000 0.651 195 G HN 0.423 nan 8.290 nan 0.000 0.511 196 A N 0.314 123.181 122.820 0.077 0.000 2.425 196 A HA 0.536 4.855 4.320 -0.002 0.000 0.242 196 A C 1.149 178.771 177.584 0.064 0.000 1.077 196 A CA 0.896 52.961 52.037 0.048 0.000 0.781 196 A CB 0.294 19.294 19.000 0.001 0.000 1.020 196 A HN 0.216 nan 8.150 nan 0.000 0.494 197 D N 0.133 120.556 120.400 0.038 0.000 2.271 197 D HA 0.143 4.782 4.640 -0.002 0.000 0.206 197 D C -0.004 176.294 176.300 -0.004 0.000 0.967 197 D CA 1.305 55.309 54.000 0.006 0.000 0.867 197 D CB 0.251 41.028 40.800 -0.039 0.000 0.960 197 D HN 0.494 nan 8.370 nan 0.000 0.509 198 I N 0.385 120.953 120.570 -0.004 0.000 2.607 198 I HA 0.382 4.551 4.170 -0.002 0.000 0.290 198 I C -1.045 175.074 176.117 0.004 0.000 1.129 198 I CA -0.823 60.491 61.300 0.023 0.000 1.042 198 I CB 2.506 40.533 38.000 0.046 0.000 1.242 198 I HN -0.240 nan 8.210 nan 0.000 0.421 199 A N 6.857 129.691 122.820 0.023 0.000 2.331 199 A HA 0.947 5.266 4.320 -0.002 0.000 0.320 199 A C -1.009 176.571 177.584 -0.008 0.000 1.138 199 A CA -0.424 51.602 52.037 -0.018 0.000 0.790 199 A CB 1.153 20.169 19.000 0.027 0.000 1.206 199 A HN 0.629 nan 8.150 nan 0.000 0.470 200 L N -0.305 120.838 121.223 -0.133 0.000 2.359 200 L HA 0.832 5.170 4.340 -0.002 0.000 0.256 200 L C -0.667 176.021 176.870 -0.303 0.000 1.026 200 L CA -0.566 54.244 54.840 -0.051 0.000 0.828 200 L CB 1.733 43.820 42.059 0.047 0.000 1.406 200 L HN 0.666 nan 8.230 nan 0.000 0.413 201 H N -0.676 118.467 119.070 0.122 0.000 2.996 201 H HA 0.340 4.894 4.556 -0.002 0.000 0.368 201 H C -1.213 174.188 175.328 0.122 0.000 1.185 201 H CA -0.794 55.329 56.048 0.124 0.000 1.160 201 H CB 2.332 32.177 29.762 0.139 0.000 1.820 201 H HN 0.789 nan 8.280 nan 0.000 0.547 202 S N 1.614 117.435 115.700 0.202 0.000 2.430 202 S HA 0.078 4.547 4.470 -0.002 0.000 0.282 202 S C 1.276 175.979 174.600 0.172 0.000 1.186 202 S CA -0.557 57.726 58.200 0.138 0.000 1.060 202 S CB -0.047 63.170 63.200 0.028 0.000 0.966 202 S HN 0.422 nan 8.310 nan 0.000 0.501 203 V N 5.461 125.483 119.914 0.181 0.000 2.913 203 V HA -0.102 4.016 4.120 -0.002 0.000 0.260 203 V C 2.257 178.390 176.094 0.065 0.000 1.098 203 V CA 1.901 64.293 62.300 0.153 0.000 1.121 203 V CB -0.805 31.127 31.823 0.180 0.000 0.714 203 V HN 0.904 nan 8.190 nan 0.000 0.487 204 S N -0.434 115.288 115.700 0.037 0.000 2.465 204 S HA -0.124 4.345 4.470 -0.002 0.000 0.241 204 S C 1.499 176.074 174.600 -0.040 0.000 1.000 204 S CA 1.002 59.198 58.200 -0.006 0.000 0.964 204 S CB -0.092 63.097 63.200 -0.017 0.000 0.763 204 S HN 0.537 nan 8.310 nan 0.000 0.512 205 K N 0.909 121.282 120.400 -0.045 0.000 4.047 205 K HA 0.299 4.618 4.320 -0.002 0.000 0.172 205 K C 1.512 178.020 176.600 -0.154 0.000 1.146 205 K CA 0.100 56.282 56.287 -0.175 0.000 1.760 205 K CB -1.214 31.163 32.500 -0.205 0.000 2.442 205 K HN 0.215 nan 8.250 nan 0.000 0.539 206 Y N 1.298 121.577 120.300 -0.036 0.000 2.165 206 Y HA -0.132 4.416 4.550 -0.002 0.000 0.286 206 Y C 2.452 178.353 175.900 0.001 0.000 1.155 206 Y CA 1.059 59.129 58.100 -0.050 0.000 1.164 206 Y CB -0.504 37.908 38.460 -0.080 0.000 0.978 206 Y HN 0.145 nan 8.280 nan 0.000 0.513 207 I N -0.020 120.646 120.570 0.159 0.000 2.127 207 I HA -0.359 3.810 4.170 -0.002 0.000 0.241 207 I C 2.311 178.504 176.117 0.126 0.000 1.075 207 I CA 1.952 63.322 61.300 0.117 0.000 1.334 207 I CB -0.411 37.656 38.000 0.111 0.000 1.040 207 I HN 0.264 nan 8.210 nan 0.000 0.405 208 N N 0.470 119.226 118.700 0.094 0.000 2.080 208 N HA -0.117 4.622 4.740 -0.002 0.000 0.189 208 N C 1.488 177.117 175.510 0.198 0.000 1.036 208 N CA 2.020 55.116 53.050 0.077 0.000 0.846 208 N CB -0.113 38.381 38.487 0.011 0.000 1.015 208 N HN 0.396 nan 8.380 nan 0.000 0.423 209 G N -1.586 107.288 108.800 0.122 0.000 2.212 209 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.266 209 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.266 209 G C 0.458 175.325 174.900 -0.056 0.000 0.978 209 G CA 0.990 46.133 45.100 0.073 0.000 0.632 209 G HN 0.612 nan 8.290 nan 0.000 0.537 210 H N -0.444 118.624 119.070 -0.004 0.000 2.672 210 H HA 0.453 5.008 4.556 -0.002 0.000 0.277 210 H C 1.868 177.189 175.328 -0.013 0.000 1.074 210 H CA 0.555 56.602 56.048 -0.003 0.000 1.173 210 H CB 0.545 30.302 29.762 -0.009 0.000 1.558 210 H HN 1.180 nan 8.280 nan 0.000 0.539 211 G N 1.897 110.725 108.800 0.045 0.000 2.225 211 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.267 211 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.267 211 G C 0.359 175.274 174.900 0.025 0.000 1.024 211 G CA 0.924 46.030 45.100 0.011 0.000 0.784 211 G HN 0.616 nan 8.290 nan 0.000 0.507 212 D N -1.802 118.620 120.400 0.037 0.000 2.539 212 D HA 0.358 4.997 4.640 -0.002 0.000 0.232 212 D C 0.288 176.594 176.300 0.010 0.000 1.256 212 D CA 0.056 54.072 54.000 0.026 0.000 0.810 212 D CB 0.446 41.270 40.800 0.039 0.000 1.090 212 D HN 0.457 nan 8.370 nan 0.000 0.519 213 V N 1.175 121.089 119.914 -0.000 0.000 2.808 213 V HA 0.379 4.498 4.120 -0.002 0.000 0.308 213 V C -0.767 175.320 176.094 -0.012 0.000 1.099 213 V CA -0.875 61.416 62.300 -0.015 0.000 0.920 213 V CB 2.601 34.396 31.823 -0.047 0.000 1.014 213 V HN 0.037 nan 8.190 nan 0.000 0.425 214 I N 3.360 123.928 120.570 -0.004 0.000 2.336 214 I HA 0.828 4.997 4.170 -0.002 0.000 0.292 214 I C 0.633 176.761 176.117 0.018 0.000 0.991 214 I CA 0.287 61.592 61.300 0.008 0.000 1.227 214 I CB 1.074 39.085 38.000 0.018 0.000 1.366 214 I HN 0.841 nan 8.210 nan 0.000 0.466 215 G N 3.468 112.291 108.800 0.037 0.000 2.576 215 G HA2 0.682 4.641 3.960 -0.002 0.000 0.290 215 G HA3 0.682 4.641 3.960 -0.002 0.000 0.290 215 G C -1.290 173.695 174.900 0.141 0.000 1.442 215 G CA -0.532 44.612 45.100 0.073 0.000 0.792 215 G HN 0.824 nan 8.290 nan 0.000 0.491 216 G N -1.894 107.054 108.800 0.247 0.000 2.642 216 G HA2 0.826 4.784 3.960 -0.002 0.000 0.293 216 G HA3 0.826 4.784 3.960 -0.002 0.000 0.293 216 G C -1.754 173.437 174.900 0.486 0.000 1.341 216 G CA -0.519 44.774 45.100 0.321 0.000 0.916 216 G HN 1.592 nan 8.290 nan 0.000 0.474 217 V N -0.474 119.721 119.914 0.469 0.000 2.932 217 V HA 0.833 4.952 4.120 -0.002 0.000 0.307 217 V C -1.009 175.337 176.094 0.419 0.000 1.147 217 V CA -0.519 62.072 62.300 0.484 0.000 0.951 217 V CB 2.271 34.307 31.823 0.355 0.000 1.031 217 V HN 1.085 nan 8.190 nan 0.000 0.426 218 S N 3.446 119.415 115.700 0.449 0.000 2.538 218 S HA 0.831 5.300 4.470 -0.002 0.000 0.288 218 S C -0.916 173.830 174.600 0.244 0.000 1.108 218 S CA -0.348 58.048 58.200 0.326 0.000 0.971 218 S CB 1.825 65.249 63.200 0.374 0.000 1.041 218 S HN 0.918 nan 8.310 nan 0.000 0.483 219 S N 2.450 118.253 115.700 0.172 0.000 2.521 219 S HA 0.845 5.314 4.470 -0.002 0.000 0.295 219 S C -0.648 174.014 174.600 0.104 0.000 1.098 219 S CA -0.651 57.620 58.200 0.119 0.000 0.999 219 S CB 1.663 64.915 63.200 0.087 0.000 1.034 219 S HN 0.992 nan 8.310 nan 0.000 0.483 220 A N 1.723 124.600 122.820 0.095 0.000 2.355 220 A HA 0.626 4.945 4.320 -0.002 0.000 0.324 220 A C 0.788 178.402 177.584 0.050 0.000 1.117 220 A CA -0.773 51.314 52.037 0.082 0.000 0.785 220 A CB 1.024 20.096 19.000 0.120 0.000 1.254 220 A HN 0.863 nan 8.150 nan 0.000 0.453 221 K N 0.365 120.784 120.400 0.032 0.000 2.211 221 K HA -0.020 4.299 4.320 -0.002 0.000 0.203 221 K C 0.241 176.849 176.600 0.014 0.000 1.050 221 K CA 1.609 57.906 56.287 0.017 0.000 0.945 221 K CB 0.024 32.527 32.500 0.005 0.000 0.732 221 K HN 0.646 nan 8.250 nan 0.000 0.451 222 T N -0.952 113.617 114.554 0.024 0.000 2.863 222 T HA 0.444 4.792 4.350 -0.002 0.000 0.285 222 T C 0.371 175.097 174.700 0.043 0.000 1.009 222 T CA -0.301 61.813 62.100 0.024 0.000 0.989 222 T CB 1.811 70.690 68.868 0.017 0.000 1.004 222 T HN 0.162 nan 8.240 nan 0.000 0.455 223 A N 1.855 124.694 122.820 0.032 0.000 1.972 223 A HA -0.060 4.259 4.320 -0.002 0.000 0.219 223 A C 2.001 179.618 177.584 0.056 0.000 1.169 223 A CA 1.844 53.903 52.037 0.037 0.000 0.635 223 A CB -0.491 18.521 19.000 0.019 0.000 0.810 223 A HN 0.938 nan 8.150 nan 0.000 0.446 224 E N -0.272 119.962 120.200 0.057 0.000 2.106 224 E HA -0.222 4.127 4.350 -0.002 0.000 0.192 224 E C 1.114 177.796 176.600 0.137 0.000 0.984 224 E CA 1.330 57.775 56.400 0.074 0.000 0.806 224 E CB -0.096 29.640 29.700 0.059 0.000 0.750 224 E HN 0.512 nan 8.360 nan 0.000 0.458 225 D N 0.416 120.914 120.400 0.163 0.000 2.123 225 D HA -0.121 4.518 4.640 -0.002 0.000 0.200 225 D C 1.878 178.359 176.300 0.302 0.000 0.976 225 D CA 0.542 54.723 54.000 0.302 0.000 0.831 225 D CB -0.162 40.753 40.800 0.192 0.000 0.974 225 D HN 0.218 nan 8.370 nan 0.000 0.469 226 I N 1.024 121.708 120.570 0.190 0.000 2.286 226 I HA -0.189 3.979 4.170 -0.002 0.000 0.248 226 I C 2.042 178.249 176.117 0.149 0.000 1.115 226 I CA 0.875 62.275 61.300 0.167 0.000 1.392 226 I CB -0.348 37.719 38.000 0.111 0.000 1.065 226 I HN -0.075 nan 8.210 nan 0.000 0.418 227 A N -0.963 121.931 122.820 0.123 0.000 1.902 227 A HA -0.210 4.108 4.320 -0.002 0.000 0.217 227 A C 2.351 180.024 177.584 0.149 0.000 1.181 227 A CA 2.411 54.516 52.037 0.113 0.000 0.623 227 A CB -1.345 17.698 19.000 0.072 0.000 0.818 227 A HN 0.449 nan 8.150 nan 0.000 0.443 228 T N 0.354 114.987 114.554 0.132 0.000 2.708 228 T HA -0.117 4.232 4.350 -0.002 0.000 0.266 228 T C 1.799 176.553 174.700 0.089 0.000 1.037 228 T CA 1.543 63.691 62.100 0.080 0.000 1.146 228 T CB -0.431 68.441 68.868 0.008 0.000 0.865 228 T HN 0.420 nan 8.240 nan 0.000 0.435 229 I N 0.771 121.405 120.570 0.106 0.000 2.127 229 I HA -0.238 3.931 4.170 -0.002 0.000 0.241 229 I C 2.534 178.812 176.117 0.269 0.000 1.075 229 I CA 1.537 62.942 61.300 0.175 0.000 1.334 229 I CB -0.266 37.904 38.000 0.284 0.000 1.040 229 I HN 0.213 nan 8.210 nan 0.000 0.405 230 K N -0.175 120.352 120.400 0.212 0.000 2.148 230 K HA -0.164 4.155 4.320 -0.002 0.000 0.204 230 K C 2.105 178.806 176.600 0.167 0.000 1.050 230 K CA 1.281 57.659 56.287 0.153 0.000 0.942 230 K CB -0.247 32.308 32.500 0.091 0.000 0.724 230 K HN 0.178 nan 8.250 nan 0.000 0.446 231 F N 0.687 120.680 119.950 0.071 0.000 2.102 231 F HA -0.285 4.242 4.527 -0.001 0.000 0.298 231 F C 2.311 178.152 175.800 0.069 0.000 1.105 231 F CA 1.409 59.442 58.000 0.054 0.000 1.239 231 F CB -0.264 38.758 39.000 0.038 0.000 0.991 231 F HN 0.010 nan 8.300 nan 0.000 0.474 232 Y N 0.986 121.350 120.300 0.108 0.000 2.181 232 Y HA -0.262 4.288 4.550 -0.001 0.000 0.288 232 Y C 2.777 178.678 175.900 0.001 0.000 1.146 232 Y CA 2.170 60.279 58.100 0.015 0.000 1.164 232 Y CB -0.532 37.932 38.460 0.006 0.000 0.982 232 Y HN 0.016 nan 8.280 nan 0.000 0.515 233 R N 0.926 121.555 120.500 0.215 0.000 2.096 233 R HA -0.211 4.128 4.340 -0.002 0.000 0.235 233 R C 2.432 178.716 176.300 -0.027 0.000 1.127 233 R CA 1.864 58.071 56.100 0.178 0.000 0.968 233 R CB -0.349 30.081 30.300 0.215 0.000 0.861 233 R HN 0.370 nan 8.270 nan 0.000 0.440 234 K N -0.064 120.277 120.400 -0.099 0.000 2.103 234 K HA -0.165 4.154 4.320 -0.002 0.000 0.207 234 K C 0.673 177.148 176.600 -0.209 0.000 1.048 234 K CA 2.067 58.263 56.287 -0.150 0.000 0.930 234 K CB 0.079 32.445 32.500 -0.223 0.000 0.716 234 K HN 0.199 nan 8.250 nan 0.000 0.444 235 D N -0.469 119.735 120.400 -0.326 0.000 2.338 235 D HA 0.053 4.692 4.640 -0.002 0.000 0.208 235 D C 1.488 177.596 176.300 -0.320 0.000 0.997 235 D CA 0.865 54.667 54.000 -0.328 0.000 0.880 235 D CB 0.345 40.907 40.800 -0.396 0.000 0.980 235 D HN 0.328 nan 8.370 nan 0.000 0.509 236 A N 0.046 122.624 122.820 -0.402 0.000 2.030 236 A HA 0.411 4.730 4.320 -0.002 0.000 0.215 236 A C 1.799 179.313 177.584 -0.117 0.000 1.164 236 A CA 1.164 53.006 52.037 -0.326 0.000 0.697 236 A CB -0.193 18.521 19.000 -0.476 0.000 0.827 236 A HN 0.218 nan 8.150 nan 0.000 0.457 237 G N -0.533 108.228 108.800 -0.064 0.000 2.147 237 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.244 237 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.244 237 G C 0.383 175.311 174.900 0.047 0.000 1.005 237 G CA 0.621 45.717 45.100 -0.007 0.000 0.713 237 G HN 1.125 nan 8.290 nan 0.000 0.515 238 S N 0.387 116.158 115.700 0.119 0.000 2.701 238 S HA 0.628 5.097 4.470 -0.002 0.000 0.317 238 S C 0.673 175.384 174.600 0.186 0.000 1.149 238 S CA -0.538 57.774 58.200 0.187 0.000 1.052 238 S CB -0.273 63.099 63.200 0.286 0.000 1.257 238 S HN 0.456 nan 8.310 nan 0.000 0.532 239 L N 4.226 125.500 121.223 0.086 0.000 2.334 239 L HA 0.578 4.917 4.340 -0.002 0.000 0.272 239 L C 0.321 177.210 176.870 0.032 0.000 1.020 239 L CA -0.756 54.097 54.840 0.023 0.000 0.812 239 L CB 1.670 43.726 42.059 -0.006 0.000 1.264 239 L HN 0.497 nan 8.230 nan 0.000 0.439 240 M N 2.272 121.873 119.600 0.002 0.000 2.146 240 M HA 0.458 4.937 4.480 -0.002 0.000 0.357 240 M C 0.041 176.340 176.300 -0.002 0.000 1.261 240 M CA -0.286 55.019 55.300 0.009 0.000 1.106 240 M CB 1.172 33.775 32.600 0.006 0.000 1.612 240 M HN 0.749 nan 8.290 nan 0.000 0.470 241 A N 6.898 129.718 122.820 -0.001 0.000 2.386 241 A HA 0.376 4.695 4.320 -0.002 0.000 0.248 241 A C -2.090 175.502 177.584 0.013 0.000 1.082 241 A CA -1.289 50.748 52.037 -0.001 0.000 0.789 241 A CB -0.376 18.623 19.000 -0.002 0.000 1.025 241 A HN 0.750 nan 8.150 nan 0.000 0.490 242 P HA -0.192 nan 4.420 nan 0.000 0.215 242 P C 1.621 178.973 177.300 0.086 0.000 1.153 242 P CA 1.667 64.809 63.100 0.071 0.000 0.853 242 P CB -0.051 31.692 31.700 0.073 0.000 0.788 243 M N -0.155 119.472 119.600 0.045 0.000 2.117 243 M HA -0.132 4.347 4.480 -0.002 0.000 0.262 243 M C 1.159 177.527 176.300 0.113 0.000 1.065 243 M CA 1.898 57.235 55.300 0.062 0.000 1.114 243 M CB -1.316 31.287 32.600 0.005 0.000 1.361 243 M HN -0.259 nan 8.290 nan 0.000 0.408 244 D N 0.236 120.658 120.400 0.037 0.000 2.144 244 D HA -0.042 4.596 4.640 -0.002 0.000 0.199 244 D C 1.997 178.242 176.300 -0.092 0.000 0.984 244 D CA 1.683 55.672 54.000 -0.019 0.000 0.834 244 D CB -0.383 40.394 40.800 -0.038 0.000 0.955 244 D HN 0.515 nan 8.370 nan 0.000 0.465 245 A N 0.246 123.032 122.820 -0.058 0.000 1.930 245 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 245 A C 2.083 179.644 177.584 -0.038 0.000 1.175 245 A CA 0.924 52.887 52.037 -0.123 0.000 0.627 245 A CB -0.946 18.066 19.000 0.020 0.000 0.815 245 A HN 0.291 nan 8.150 nan 0.000 0.443 246 F N 0.702 120.622 119.950 -0.050 0.000 2.102 246 F HA -0.151 4.375 4.527 -0.002 0.000 0.298 246 F C 1.819 177.580 175.800 -0.065 0.000 1.105 246 F CA 1.841 59.834 58.000 -0.013 0.000 1.239 246 F CB -0.316 38.689 39.000 0.009 0.000 0.991 246 F HN 0.136 nan 8.300 nan 0.000 0.474 247 L N -0.569 120.596 121.223 -0.096 0.000 2.083 247 L HA -0.263 4.075 4.340 -0.002 0.000 0.209 247 L C 2.633 179.326 176.870 -0.296 0.000 1.083 247 L CA 1.250 55.944 54.840 -0.245 0.000 0.752 247 L CB -1.006 41.017 42.059 -0.060 0.000 0.899 247 L HN 0.316 nan 8.230 nan 0.000 0.433 248 C N -0.380 118.721 119.300 -0.331 0.000 2.446 248 C HA -0.109 4.350 4.460 -0.002 0.000 0.277 248 C C 3.137 177.983 174.990 -0.240 0.000 1.275 248 C CA 0.658 59.417 59.018 -0.431 0.000 1.727 248 C CB -1.039 26.090 27.740 -1.018 0.000 2.010 248 C HN 0.613 nan 8.230 nan 0.000 0.486 249 A N 0.370 123.090 122.820 -0.167 0.000 1.933 249 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 249 A C 2.292 179.809 177.584 -0.113 0.000 1.175 249 A CA 1.681 53.742 52.037 0.039 0.000 0.628 249 A CB -0.618 18.413 19.000 0.051 0.000 0.814 249 A HN 0.652 nan 8.150 nan 0.000 0.444 250 R N -0.584 119.736 120.500 -0.300 0.000 2.073 250 R HA -0.106 4.233 4.340 -0.002 0.000 0.234 250 R C 2.315 178.480 176.300 -0.224 0.000 1.134 250 R CA 1.573 57.473 56.100 -0.334 0.000 0.952 250 R CB -0.742 29.219 30.300 -0.565 0.000 0.850 250 R HN 0.452 nan 8.270 nan 0.000 0.433 251 G N 0.844 109.512 108.800 -0.220 0.000 2.440 251 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.218 251 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.218 251 G C 1.442 176.370 174.900 0.047 0.000 1.154 251 G CA 0.833 45.885 45.100 -0.080 0.000 0.767 251 G HN 0.318 nan 8.290 nan 0.000 0.552 252 M N -0.104 119.518 119.600 0.037 0.000 2.374 252 M HA 0.044 4.523 4.480 -0.002 0.000 0.264 252 M C 2.381 178.691 176.300 0.016 0.000 1.067 252 M CA 1.020 56.356 55.300 0.061 0.000 1.103 252 M CB -0.054 32.620 32.600 0.123 0.000 1.402 252 M HN 0.148 nan 8.290 nan 0.000 0.444 253 K N -0.618 119.774 120.400 -0.014 0.000 2.211 253 K HA -0.121 4.198 4.320 -0.002 0.000 0.204 253 K C 1.388 177.985 176.600 -0.005 0.000 1.047 253 K CA 1.791 58.060 56.287 -0.029 0.000 0.935 253 K CB -0.156 32.309 32.500 -0.059 0.000 0.728 253 K HN 0.474 nan 8.250 nan 0.000 0.452 254 T N -1.643 112.927 114.554 0.027 0.000 3.134 254 T HA 0.125 4.474 4.350 -0.002 0.000 0.260 254 T C 1.328 176.052 174.700 0.041 0.000 1.027 254 T CA -0.370 61.755 62.100 0.042 0.000 0.913 254 T CB 0.155 69.069 68.868 0.077 0.000 1.046 254 T HN -0.037 nan 8.240 nan 0.000 0.553 255 L N 2.312 123.552 121.223 0.029 0.000 2.012 255 L HA 0.169 4.507 4.340 -0.002 0.000 0.210 255 L C -0.964 175.881 176.870 -0.042 0.000 1.073 255 L CA 1.845 56.693 54.840 0.013 0.000 0.748 255 L CB -1.114 40.938 42.059 -0.011 0.000 0.891 255 L HN 0.097 nan 8.230 nan 0.000 0.431 256 P HA -0.152 nan 4.420 nan 0.000 0.216 256 P C 1.930 179.203 177.300 -0.045 0.000 1.153 256 P CA 1.272 64.316 63.100 -0.094 0.000 0.848 256 P CB -0.073 31.590 31.700 -0.062 0.000 0.787 257 I N -0.533 120.031 120.570 -0.010 0.000 2.353 257 I HA -0.131 4.038 4.170 -0.002 0.000 0.248 257 I C 2.133 178.252 176.117 0.004 0.000 1.119 257 I CA 1.271 62.575 61.300 0.007 0.000 1.417 257 I CB -0.569 37.437 38.000 0.010 0.000 1.078 257 I HN -0.235 nan 8.210 nan 0.000 0.421 258 R N -0.596 119.907 120.500 0.005 0.000 2.083 258 R HA -0.169 4.170 4.340 -0.002 0.000 0.237 258 R C 2.145 178.485 176.300 0.067 0.000 1.137 258 R CA 1.711 57.803 56.100 -0.013 0.000 0.951 258 R CB -0.459 29.879 30.300 0.062 0.000 0.851 258 R HN 0.302 nan 8.270 nan 0.000 0.434 259 M N 0.658 120.313 119.600 0.092 0.000 2.159 259 M HA -0.180 4.299 4.480 -0.002 0.000 0.263 259 M C 2.229 178.684 176.300 0.258 0.000 1.063 259 M CA 1.526 56.881 55.300 0.093 0.000 1.110 259 M CB -0.937 31.431 32.600 -0.387 0.000 1.374 259 M HN 0.237 nan 8.290 nan 0.000 0.411 260 Q N 0.365 120.275 119.800 0.184 0.000 2.050 260 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 260 Q C 2.022 178.118 176.000 0.160 0.000 0.980 260 Q CA 1.589 57.530 55.803 0.230 0.000 0.840 260 Q CB -0.047 28.770 28.738 0.132 0.000 0.898 260 Q HN 0.502 nan 8.270 nan 0.000 0.424 261 I N 0.063 120.678 120.570 0.074 0.000 2.252 261 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 261 I C 2.311 178.461 176.117 0.055 0.000 1.102 261 I CA 0.863 62.175 61.300 0.020 0.000 1.385 261 I CB -0.495 37.464 38.000 -0.068 0.000 1.064 261 I HN 0.302 nan 8.210 nan 0.000 0.414 262 H N 0.290 119.438 119.070 0.130 0.000 2.319 262 H HA -0.253 4.301 4.556 -0.002 0.000 0.297 262 H C 2.242 177.679 175.328 0.181 0.000 1.097 262 H CA 2.134 58.282 56.048 0.165 0.000 1.285 262 H CB -0.427 29.442 29.762 0.179 0.000 1.368 262 H HN 0.377 nan 8.280 nan 0.000 0.495 263 M N 0.829 120.629 119.600 0.334 0.000 2.067 263 M HA -0.185 4.293 4.480 -0.002 0.000 0.260 263 M C 2.066 178.474 176.300 0.181 0.000 1.069 263 M CA 1.825 57.276 55.300 0.251 0.000 1.117 263 M CB -0.003 32.680 32.600 0.139 0.000 1.334 263 M HN 0.172 nan 8.290 nan 0.000 0.407 264 E N 0.342 120.623 120.200 0.135 0.000 2.058 264 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 264 E C 1.724 178.371 176.600 0.078 0.000 0.997 264 E CA 1.940 58.388 56.400 0.081 0.000 0.801 264 E CB -0.346 29.392 29.700 0.062 0.000 0.746 264 E HN 0.680 nan 8.360 nan 0.000 0.450 265 N N -0.192 118.572 118.700 0.106 0.000 2.084 265 N HA -0.135 4.604 4.740 -0.002 0.000 0.190 265 N C 2.039 177.639 175.510 0.150 0.000 1.030 265 N CA 0.795 53.910 53.050 0.108 0.000 0.849 265 N CB -0.194 38.364 38.487 0.119 0.000 1.012 265 N HN 0.149 nan 8.380 nan 0.000 0.423 266 G N 1.234 110.169 108.800 0.225 0.000 2.422 266 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.218 266 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.218 266 G C 1.538 176.461 174.900 0.038 0.000 1.146 266 G CA 0.347 45.635 45.100 0.312 0.000 0.769 266 G HN 0.137 nan 8.290 nan 0.000 0.547 267 L N -0.269 120.910 121.223 -0.073 0.000 2.093 267 L HA 0.009 4.348 4.340 -0.002 0.000 0.208 267 L C 2.950 179.684 176.870 -0.228 0.000 1.085 267 L CA 1.116 55.739 54.840 -0.362 0.000 0.755 267 L CB -0.196 41.717 42.059 -0.244 0.000 0.904 267 L HN 0.150 nan 8.230 nan 0.000 0.435 268 K N -0.587 119.769 120.400 -0.074 0.000 2.057 268 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 268 K C 2.014 178.634 176.600 0.034 0.000 1.050 268 K CA 1.103 57.377 56.287 -0.022 0.000 0.935 268 K CB -0.167 32.336 32.500 0.005 0.000 0.715 268 K HN 0.083 nan 8.250 nan 0.000 0.439 269 V N 1.315 121.277 119.914 0.081 0.000 2.358 269 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 269 V C 2.309 178.518 176.094 0.191 0.000 1.047 269 V CA 1.985 64.401 62.300 0.194 0.000 1.035 269 V CB -0.588 31.407 31.823 0.287 0.000 0.658 269 V HN 0.347 nan 8.190 nan 0.000 0.452 270 A N -0.110 122.685 122.820 -0.042 0.000 1.933 270 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 270 A C 2.284 179.769 177.584 -0.165 0.000 1.175 270 A CA 1.900 53.774 52.037 -0.271 0.000 0.628 270 A CB -0.383 18.077 19.000 -0.900 0.000 0.814 270 A HN 0.556 nan 8.150 nan 0.000 0.444 271 K N -1.367 118.945 120.400 -0.146 0.000 2.057 271 K HA -0.087 4.232 4.320 -0.002 0.000 0.206 271 K C 1.794 178.393 176.600 -0.003 0.000 1.050 271 K CA 1.497 57.731 56.287 -0.088 0.000 0.935 271 K CB -0.387 32.063 32.500 -0.082 0.000 0.715 271 K HN 0.540 nan 8.250 nan 0.000 0.439 272 F N 1.996 121.911 119.950 -0.058 0.000 2.091 272 F HA -0.247 4.279 4.527 -0.002 0.000 0.299 272 F C 1.772 177.565 175.800 -0.011 0.000 1.103 272 F CA 1.416 59.403 58.000 -0.021 0.000 1.228 272 F CB -0.137 38.855 39.000 -0.014 0.000 0.984 272 F HN -0.104 nan 8.300 nan 0.000 0.477 273 L N 0.208 121.299 121.223 -0.220 0.000 2.056 273 L HA -0.204 4.135 4.340 -0.002 0.000 0.207 273 L C 2.507 179.236 176.870 -0.236 0.000 1.078 273 L CA 1.823 56.445 54.840 -0.364 0.000 0.749 273 L CB -0.886 41.005 42.059 -0.281 0.000 0.901 273 L HN 0.256 nan 8.230 nan 0.000 0.433 274 E N 0.511 120.629 120.200 -0.137 0.000 2.160 274 E HA -0.285 4.063 4.350 -0.002 0.000 0.195 274 E C 1.881 178.422 176.600 -0.098 0.000 0.991 274 E CA 1.512 57.860 56.400 -0.087 0.000 0.810 274 E CB 0.177 29.831 29.700 -0.076 0.000 0.742 274 E HN 0.582 nan 8.360 nan 0.000 0.466 275 Q N -0.800 118.915 119.800 -0.141 0.000 2.319 275 Q HA 0.052 4.391 4.340 -0.002 0.000 0.202 275 Q C 0.271 176.162 176.000 -0.182 0.000 0.896 275 Q CA 0.263 55.987 55.803 -0.132 0.000 0.942 275 Q CB -0.001 28.677 28.738 -0.101 0.000 1.083 275 Q HN 0.165 nan 8.270 nan 0.000 0.510 276 H N 1.884 120.748 119.070 -0.344 0.000 2.610 276 H HA 0.035 4.590 4.556 -0.002 0.000 0.336 276 H C 0.763 175.983 175.328 -0.180 0.000 1.087 276 H CA 0.346 56.188 56.048 -0.343 0.000 1.405 276 H CB 1.252 30.680 29.762 -0.557 0.000 1.460 276 H HN 0.466 nan 8.280 nan 0.000 0.538 277 E N 4.443 124.456 120.200 -0.311 0.000 2.160 277 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 277 E C 0.714 177.350 176.600 0.059 0.000 0.991 277 E CA 0.952 57.285 56.400 -0.111 0.000 0.810 277 E CB 0.196 29.791 29.700 -0.175 0.000 0.742 277 E HN 0.521 nan 8.360 nan 0.000 0.466 278 K N 0.185 120.750 120.400 0.276 0.000 2.439 278 K HA 0.039 4.358 4.320 -0.002 0.000 0.197 278 K C 0.603 177.272 176.600 0.115 0.000 1.041 278 K CA 0.232 56.628 56.287 0.181 0.000 0.970 278 K CB 0.389 32.991 32.500 0.170 0.000 0.773 278 K HN 0.200 nan 8.250 nan 0.000 0.479 279 I N 1.396 122.026 120.570 0.100 0.000 2.354 279 I HA 0.034 4.203 4.170 -0.002 0.000 0.292 279 I C 1.577 177.741 176.117 0.080 0.000 0.989 279 I CA -0.221 61.130 61.300 0.084 0.000 1.188 279 I CB 1.588 39.589 38.000 0.002 0.000 1.342 279 I HN -0.295 nan 8.210 nan 0.000 0.457 280 V N 6.194 126.173 119.914 0.107 0.000 2.346 280 V HA -0.066 4.053 4.120 -0.002 0.000 0.244 280 V C 0.794 176.942 176.094 0.089 0.000 1.037 280 V CA 1.452 63.804 62.300 0.086 0.000 1.029 280 V CB -0.424 31.452 31.823 0.088 0.000 0.663 280 V HN 0.916 nan 8.190 nan 0.000 0.454 281 K N -1.584 118.894 120.400 0.131 0.000 2.615 281 K HA 0.648 4.966 4.320 -0.002 0.000 0.291 281 K C -1.981 174.746 176.600 0.211 0.000 1.017 281 K CA -0.800 55.569 56.287 0.138 0.000 0.882 281 K CB 2.358 34.934 32.500 0.127 0.000 1.522 281 K HN -0.238 nan 8.250 nan 0.000 0.412 282 V N 1.485 121.522 119.914 0.206 0.000 2.569 282 V HA 0.317 4.436 4.120 -0.002 0.000 0.301 282 V C -1.448 174.788 176.094 0.237 0.000 1.044 282 V CA -0.907 61.550 62.300 0.262 0.000 0.874 282 V CB 1.558 33.476 31.823 0.158 0.000 1.002 282 V HN 0.748 nan 8.190 nan 0.000 0.424 283 N N 3.613 122.476 118.700 0.271 0.000 2.767 283 N HA 0.288 5.027 4.740 -0.002 0.000 0.238 283 N C -0.678 174.699 175.510 -0.221 0.000 1.083 283 N CA -0.169 52.941 53.050 0.100 0.000 0.964 283 N CB 0.018 38.663 38.487 0.264 0.000 1.252 283 N HN 0.715 nan 8.380 nan 0.000 0.512 284 H N 2.607 121.334 119.070 -0.572 0.000 2.547 284 H HA 0.300 4.855 4.556 -0.002 0.000 0.342 284 H C -2.096 172.735 175.328 -0.829 0.000 1.048 284 H CA -2.038 53.617 56.048 -0.653 0.000 1.204 284 H CB 2.360 31.653 29.762 -0.782 0.000 1.493 284 H HN 0.216 nan 8.280 nan 0.000 0.511 285 P HA -0.025 nan 4.420 nan 0.000 0.230 285 P C 1.039 178.266 177.300 -0.122 0.000 1.158 285 P CA 0.918 63.840 63.100 -0.298 0.000 0.769 285 P CB 0.087 31.741 31.700 -0.077 0.000 0.807 286 G N -0.377 108.200 108.800 -0.371 0.000 2.880 286 G HA2 0.112 4.071 3.960 -0.002 0.000 0.209 286 G HA3 0.112 4.071 3.960 -0.002 0.000 0.209 286 G C 0.609 175.258 174.900 -0.419 0.000 1.157 286 G CA -0.171 44.492 45.100 -0.728 0.000 0.779 286 G HN 0.204 nan 8.290 nan 0.000 0.539 287 L N 0.594 121.602 121.223 -0.359 0.000 2.349 287 L HA 0.245 4.583 4.340 -0.002 0.000 0.275 287 L C 1.300 177.872 176.870 -0.497 0.000 1.115 287 L CA -0.404 54.215 54.840 -0.369 0.000 0.820 287 L CB 1.452 43.380 42.059 -0.219 0.000 1.135 287 L HN 0.161 nan 8.230 nan 0.000 0.445 288 E N 0.759 120.657 120.200 -0.503 0.000 2.204 288 E HA -0.177 4.172 4.350 -0.002 0.000 0.195 288 E C 1.831 178.342 176.600 -0.148 0.000 0.990 288 E CA 1.386 57.528 56.400 -0.429 0.000 0.821 288 E CB 0.169 29.735 29.700 -0.224 0.000 0.750 288 E HN 0.803 nan 8.360 nan 0.000 0.477 289 S N 0.222 115.873 115.700 -0.081 0.000 2.515 289 S HA -0.096 4.373 4.470 -0.002 0.000 0.231 289 S C 0.536 175.181 174.600 0.075 0.000 0.987 289 S CA -0.066 58.135 58.200 0.001 0.000 0.936 289 S CB -0.189 63.018 63.200 0.011 0.000 0.766 289 S HN 0.135 nan 8.310 nan 0.000 0.528 290 F N 4.374 124.294 119.950 -0.051 0.000 2.438 290 F HA 0.475 5.000 4.527 -0.002 0.000 0.356 290 F C -2.637 173.198 175.800 0.059 0.000 1.099 290 F CA -2.970 55.039 58.000 0.015 0.000 1.185 290 F CB 0.387 39.404 39.000 0.028 0.000 1.115 290 F HN -0.048 nan 8.300 nan 0.000 0.526 291 P HA 0.225 nan 4.420 nan 0.000 0.268 291 P C 0.361 177.477 177.300 -0.306 0.000 1.204 291 P CA 0.916 63.798 63.100 -0.362 0.000 0.768 291 P CB 0.695 32.159 31.700 -0.393 0.000 0.842 292 G N 1.807 110.578 108.800 -0.048 0.000 2.179 292 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.260 292 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.260 292 G C 1.222 176.255 174.900 0.220 0.000 0.977 292 G CA 0.486 45.625 45.100 0.065 0.000 0.641 292 G HN 0.747 nan 8.290 nan 0.000 0.533 293 H N 0.770 119.955 119.070 0.192 0.000 2.353 293 H HA -0.127 4.428 4.556 -0.002 0.000 0.298 293 H C 2.069 177.484 175.328 0.145 0.000 1.103 293 H CA 2.048 58.216 56.048 0.201 0.000 1.293 293 H CB 0.126 29.980 29.762 0.154 0.000 1.372 293 H HN 0.457 nan 8.280 nan 0.000 0.501 294 D N 0.437 120.844 120.400 0.012 0.000 2.117 294 D HA -0.105 4.534 4.640 -0.002 0.000 0.197 294 D C 2.490 178.759 176.300 -0.051 0.000 0.987 294 D CA 0.936 54.896 54.000 -0.067 0.000 0.829 294 D CB -0.221 40.589 40.800 0.017 0.000 0.961 294 D HN 0.477 nan 8.370 nan 0.000 0.460 295 I N 1.254 121.827 120.570 0.006 0.000 2.179 295 I HA -0.244 3.925 4.170 -0.002 0.000 0.242 295 I C 2.520 178.654 176.117 0.027 0.000 1.088 295 I CA 1.100 62.411 61.300 0.019 0.000 1.357 295 I CB -0.231 37.793 38.000 0.040 0.000 1.051 295 I HN -0.088 nan 8.210 nan 0.000 0.409 296 A N 1.691 124.552 122.820 0.069 0.000 1.908 296 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 296 A C 2.329 179.947 177.584 0.057 0.000 1.181 296 A CA 2.288 54.400 52.037 0.124 0.000 0.627 296 A CB -0.693 18.473 19.000 0.277 0.000 0.818 296 A HN 0.571 nan 8.150 nan 0.000 0.445 297 K N -0.348 120.027 120.400 -0.041 0.000 2.283 297 K HA -0.062 4.257 4.320 -0.002 0.000 0.202 297 K C 1.671 178.227 176.600 -0.074 0.000 1.048 297 K CA 1.550 57.788 56.287 -0.081 0.000 0.948 297 K CB -0.144 32.252 32.500 -0.172 0.000 0.742 297 K HN 0.392 nan 8.250 nan 0.000 0.458 298 K N 0.578 120.946 120.400 -0.053 0.000 2.137 298 K HA -0.011 4.307 4.320 -0.002 0.000 0.202 298 K C 1.982 178.568 176.600 -0.024 0.000 1.052 298 K CA 1.141 57.408 56.287 -0.034 0.000 0.961 298 K CB 0.192 32.679 32.500 -0.022 0.000 0.741 298 K HN 0.269 nan 8.250 nan 0.000 0.452 299 Q N -0.565 119.226 119.800 -0.015 0.000 2.352 299 Q HA 0.199 4.537 4.340 -0.002 0.000 0.212 299 Q C 0.368 176.365 176.000 -0.004 0.000 0.888 299 Q CA 0.209 56.011 55.803 -0.001 0.000 0.934 299 Q CB 0.661 29.407 28.738 0.013 0.000 1.093 299 Q HN 0.220 nan 8.270 nan 0.000 0.523 300 M N -1.407 118.172 119.600 -0.035 0.000 2.761 300 M HA 0.312 4.791 4.480 -0.002 0.000 0.305 300 M C 0.238 176.455 176.300 -0.139 0.000 1.235 300 M CA -0.361 54.899 55.300 -0.066 0.000 0.850 300 M CB 1.910 34.456 32.600 -0.090 0.000 1.744 300 M HN -0.336 nan 8.290 nan 0.000 0.480 301 T N 0.014 114.488 114.554 -0.133 0.000 3.091 301 T HA 0.475 4.824 4.350 -0.002 0.000 0.277 301 T C -0.054 174.410 174.700 -0.394 0.000 0.996 301 T CA 0.237 62.258 62.100 -0.131 0.000 0.897 301 T CB 0.263 69.157 68.868 0.042 0.000 1.109 301 T HN 0.915 nan 8.240 nan 0.000 0.534 302 G N 0.107 108.429 108.800 -0.797 0.000 2.341 302 G HA2 0.496 4.454 3.960 -0.002 0.000 0.299 302 G HA3 0.496 4.454 3.960 -0.002 0.000 0.299 302 G C -2.426 171.633 174.900 -1.401 0.000 1.274 302 G CA -0.743 43.396 45.100 -1.602 0.000 0.853 302 G HN 0.159 nan 8.290 nan 0.000 0.493 303 Y N -0.540 119.374 120.300 -0.644 0.000 2.492 303 Y HA 0.618 5.167 4.550 -0.002 0.000 0.346 303 Y C 0.963 176.857 175.900 -0.010 0.000 0.997 303 Y CA -0.251 57.755 58.100 -0.157 0.000 1.025 303 Y CB 2.184 40.625 38.460 -0.033 0.000 1.263 303 Y HN 0.889 nan 8.280 nan 0.000 0.454 304 G N 0.214 109.112 108.800 0.164 0.000 2.570 304 G HA2 0.344 4.302 3.960 -0.002 0.000 0.276 304 G HA3 0.344 4.302 3.960 -0.002 0.000 0.276 304 G C 0.339 175.303 174.900 0.107 0.000 1.346 304 G CA -0.082 45.002 45.100 -0.027 0.000 1.034 304 G HN 0.744 nan 8.290 nan 0.000 0.512 305 S N -2.065 113.743 115.700 0.179 0.000 2.846 305 S HA 0.278 4.747 4.470 -0.002 0.000 0.249 305 S C 0.205 174.998 174.600 0.321 0.000 1.028 305 S CA -0.319 58.074 58.200 0.322 0.000 1.043 305 S CB 0.424 63.855 63.200 0.385 0.000 0.990 305 S HN 0.390 nan 8.310 nan 0.000 0.564 306 T N 3.576 118.196 114.554 0.110 0.000 2.749 306 T HA 0.704 5.053 4.350 -0.002 0.000 0.287 306 T C -0.705 174.043 174.700 0.078 0.000 0.970 306 T CA -0.439 61.593 62.100 -0.113 0.000 0.980 306 T CB 0.305 68.795 68.868 -0.630 0.000 0.924 306 T HN 0.518 nan 8.240 nan 0.000 0.456 307 F N 1.537 121.492 119.950 0.009 0.000 2.831 307 F HA 0.821 5.347 4.527 -0.002 0.000 0.318 307 F C -2.154 173.724 175.800 0.129 0.000 1.174 307 F CA -1.745 56.291 58.000 0.061 0.000 0.918 307 F CB 1.170 40.167 39.000 -0.005 0.000 1.364 307 F HN 0.471 nan 8.300 nan 0.000 0.475 308 L N 1.881 123.296 121.223 0.321 0.000 2.370 308 L HA 0.847 5.185 4.340 -0.002 0.000 0.266 308 L C -1.579 175.500 176.870 0.349 0.000 1.002 308 L CA -0.858 54.065 54.840 0.138 0.000 0.818 308 L CB 2.169 44.283 42.059 0.092 0.000 1.325 308 L HN 0.784 nan 8.230 nan 0.000 0.418 309 F N 0.541 120.562 119.950 0.118 0.000 2.629 309 F HA 0.638 5.164 4.527 -0.002 0.000 0.316 309 F C -0.918 174.940 175.800 0.097 0.000 1.081 309 F CA -0.897 57.188 58.000 0.143 0.000 0.954 309 F CB 1.344 40.444 39.000 0.167 0.000 1.337 309 F HN 0.498 nan 8.300 nan 0.000 0.474 310 E N 3.170 123.541 120.200 0.285 0.000 2.133 310 E HA 0.376 4.725 4.350 -0.002 0.000 0.274 310 E C -0.839 175.889 176.600 0.215 0.000 0.930 310 E CA -0.874 55.625 56.400 0.165 0.000 0.770 310 E CB 1.019 30.799 29.700 0.132 0.000 1.104 310 E HN 0.608 nan 8.360 nan 0.000 0.403 311 M N 3.006 122.705 119.600 0.164 0.000 2.363 311 M HA 0.244 4.723 4.480 -0.002 0.000 0.280 311 M C 0.863 177.228 176.300 0.109 0.000 1.182 311 M CA -0.135 55.258 55.300 0.154 0.000 0.974 311 M CB 0.403 33.081 32.600 0.131 0.000 1.452 311 M HN 0.469 nan 8.290 nan 0.000 0.507 312 K N 0.225 120.677 120.400 0.086 0.000 2.365 312 K HA 0.029 4.348 4.320 -0.002 0.000 0.197 312 K C 0.246 176.887 176.600 0.069 0.000 1.042 312 K CA 0.402 56.729 56.287 0.067 0.000 0.987 312 K CB 0.200 32.729 32.500 0.049 0.000 0.779 312 K HN 0.779 nan 8.250 nan 0.000 0.484 313 S N -1.831 113.916 115.700 0.079 0.000 2.587 313 S HA 0.158 4.627 4.470 -0.002 0.000 0.269 313 S C 0.180 174.860 174.600 0.133 0.000 1.154 313 S CA -1.012 57.249 58.200 0.102 0.000 0.824 313 S CB 0.278 63.520 63.200 0.071 0.000 1.118 313 S HN 0.111 nan 8.310 nan 0.000 0.462 314 F N 1.732 121.704 119.950 0.038 0.000 2.126 314 F HA -0.041 4.485 4.527 -0.002 0.000 0.299 314 F C 2.040 177.835 175.800 -0.008 0.000 1.096 314 F CA 2.173 60.191 58.000 0.030 0.000 1.255 314 F CB -0.187 38.831 39.000 0.030 0.000 0.997 314 F HN 0.754 nan 8.300 nan 0.000 0.479 315 E N 0.809 120.892 120.200 -0.196 0.000 2.110 315 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 315 E C 2.249 178.722 176.600 -0.211 0.000 0.988 315 E CA 1.265 57.496 56.400 -0.283 0.000 0.804 315 E CB -0.630 29.017 29.700 -0.088 0.000 0.745 315 E HN 0.511 nan 8.360 nan 0.000 0.458 316 A N 0.770 123.527 122.820 -0.104 0.000 1.969 316 A HA -0.019 4.300 4.320 -0.002 0.000 0.218 316 A C 2.318 179.867 177.584 -0.059 0.000 1.169 316 A CA 1.641 53.644 52.037 -0.056 0.000 0.635 316 A CB -0.646 18.354 19.000 -0.001 0.000 0.810 316 A HN 0.282 nan 8.150 nan 0.000 0.445 317 A N 0.164 122.928 122.820 -0.095 0.000 1.898 317 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 317 A C 2.135 179.618 177.584 -0.169 0.000 1.181 317 A CA 1.847 53.839 52.037 -0.074 0.000 0.620 317 A CB -0.430 18.566 19.000 -0.007 0.000 0.819 317 A HN 0.568 nan 8.150 nan 0.000 0.442 318 K N 0.082 120.257 120.400 -0.374 0.000 2.057 318 K HA -0.190 4.129 4.320 -0.002 0.000 0.207 318 K C 2.089 178.609 176.600 -0.135 0.000 1.049 318 K CA 1.829 57.898 56.287 -0.363 0.000 0.931 318 K CB -0.219 31.916 32.500 -0.609 0.000 0.714 318 K HN 0.396 nan 8.250 nan 0.000 0.440 319 K N 0.604 120.959 120.400 -0.076 0.000 2.057 319 K HA -0.152 4.166 4.320 -0.002 0.000 0.207 319 K C 2.256 178.969 176.600 0.188 0.000 1.049 319 K CA 1.153 57.492 56.287 0.086 0.000 0.931 319 K CB -0.148 32.347 32.500 -0.008 0.000 0.714 319 K HN 0.177 nan 8.250 nan 0.000 0.440 320 L N 1.008 122.278 121.223 0.079 0.000 1.994 320 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 320 L C 2.156 179.088 176.870 0.104 0.000 1.071 320 L CA 1.786 56.688 54.840 0.103 0.000 0.745 320 L CB -0.347 41.779 42.059 0.112 0.000 0.892 320 L HN 0.248 nan 8.230 nan 0.000 0.431 321 M N -0.798 118.832 119.600 0.048 0.000 2.202 321 M HA -0.201 4.278 4.480 -0.002 0.000 0.262 321 M C 1.690 177.984 176.300 -0.010 0.000 1.063 321 M CA 1.777 57.089 55.300 0.020 0.000 1.097 321 M CB -0.270 32.317 32.600 -0.020 0.000 1.382 321 M HN 0.345 nan 8.290 nan 0.000 0.413 322 E N -1.568 118.605 120.200 -0.044 0.000 2.479 322 E HA -0.038 4.310 4.350 -0.002 0.000 0.193 322 E C 0.170 176.546 176.600 -0.374 0.000 1.049 322 E CA 0.350 56.635 56.400 -0.191 0.000 0.870 322 E CB 0.165 29.713 29.700 -0.252 0.000 0.944 322 E HN 0.611 nan 8.360 nan 0.000 0.492 323 H N -0.449 118.621 119.070 0.001 0.000 2.567 323 H HA 0.258 4.812 4.556 -0.002 0.000 0.267 323 H C -0.367 174.970 175.328 0.015 0.000 1.148 323 H CA -0.207 55.847 56.048 0.010 0.000 1.031 323 H CB 0.443 30.214 29.762 0.016 0.000 1.691 323 H HN -0.076 nan 8.280 nan 0.000 0.588 324 L N 0.498 121.764 121.223 0.071 0.000 2.334 324 L HA 0.272 4.611 4.340 -0.002 0.000 0.277 324 L C 0.680 177.568 176.870 0.029 0.000 1.075 324 L CA -0.185 54.688 54.840 0.054 0.000 0.804 324 L CB 1.592 43.679 42.059 0.047 0.000 1.174 324 L HN 0.116 nan 8.230 nan 0.000 0.438 325 K N 0.982 121.398 120.400 0.027 0.000 2.399 325 K HA 0.119 4.438 4.320 -0.002 0.000 0.196 325 K C 1.198 177.805 176.600 0.011 0.000 1.103 325 K CA 0.156 56.453 56.287 0.016 0.000 0.986 325 K CB 0.702 33.213 32.500 0.019 0.000 0.952 325 K HN 0.369 nan 8.250 nan 0.000 0.541 326 V N 0.456 120.377 119.914 0.012 0.000 2.490 326 V HA -0.012 4.107 4.120 -0.002 0.000 0.238 326 V C 0.801 176.901 176.094 0.011 0.000 1.056 326 V CA 0.191 62.496 62.300 0.008 0.000 1.075 326 V CB 0.057 31.882 31.823 0.004 0.000 0.746 326 V HN 0.202 nan 8.190 nan 0.000 0.479 327 C N 1.846 121.156 119.300 0.017 0.000 2.634 327 C HA 0.335 4.794 4.460 -0.002 0.000 0.417 327 C C 0.867 175.865 174.990 0.013 0.000 1.334 327 C CA -0.131 58.899 59.018 0.020 0.000 1.829 327 C CB -0.838 26.921 27.740 0.033 0.000 2.665 327 C HN 0.465 nan 8.230 nan 0.000 0.614 328 T N 3.704 118.262 114.554 0.008 0.000 2.771 328 T HA 0.345 4.694 4.350 -0.002 0.000 0.281 328 T C -0.222 174.479 174.700 0.002 0.000 0.982 328 T CA -0.323 61.778 62.100 0.002 0.000 0.978 328 T CB 0.939 69.807 68.868 -0.001 0.000 0.930 328 T HN 0.499 nan 8.240 nan 0.000 0.447 329 L N 4.355 125.578 121.223 -0.000 0.000 2.485 329 L HA 0.575 4.913 4.340 -0.002 0.000 0.279 329 L C -0.023 176.851 176.870 0.006 0.000 1.124 329 L CA 0.539 55.380 54.840 0.003 0.000 0.888 329 L CB -1.260 40.796 42.059 -0.006 0.000 1.217 329 L HN 0.879 nan 8.230 nan 0.000 0.464 330 A N 3.793 126.620 122.820 0.011 0.000 2.569 330 A HA 0.581 4.900 4.320 -0.002 0.000 0.292 330 A C -0.732 176.863 177.584 0.018 0.000 1.032 330 A CA -0.233 51.812 52.037 0.013 0.000 0.669 330 A CB 0.428 19.430 19.000 0.004 0.000 1.290 330 A HN 1.005 nan 8.150 nan 0.000 0.422 331 V N -0.369 119.561 119.914 0.027 0.000 3.441 331 V HA 0.894 5.013 4.120 -0.002 0.000 0.300 331 V C 0.670 176.771 176.094 0.011 0.000 1.062 331 V CA 0.589 62.912 62.300 0.038 0.000 1.064 331 V CB 0.801 32.662 31.823 0.064 0.000 1.197 331 V HN 2.913 nan 8.190 nan 0.000 0.451 332 S N -0.230 115.476 115.700 0.010 0.000 4.024 332 S HA 0.014 4.482 4.470 -0.002 0.000 0.651 332 S C -0.975 173.572 174.600 -0.089 0.000 1.390 332 S CA 0.621 58.796 58.200 -0.041 0.000 1.539 332 S CB -1.173 61.997 63.200 -0.051 0.000 0.334 332 S HN 2.583 nan 8.310 nan 0.000 1.574 333 L N -1.853 119.266 121.223 -0.174 0.000 2.999 333 L HA 0.806 5.145 4.340 -0.002 0.000 0.274 333 L C 0.851 177.422 176.870 -0.497 0.000 1.044 333 L CA -0.012 54.647 54.840 -0.301 0.000 0.943 333 L CB 0.805 42.656 42.059 -0.347 0.000 1.522 333 L HN 2.256 nan 8.230 nan 0.000 0.400 334 G N -0.796 107.532 108.800 -0.787 0.000 2.143 334 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.248 334 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.248 334 G C 0.194 174.759 174.900 -0.560 0.000 0.991 334 G CA 0.193 44.459 45.100 -1.389 0.000 0.689 334 G HN 0.969 nan 8.290 nan 0.000 0.522 335 C N -0.168 118.970 119.300 -0.269 0.000 2.422 335 C HA 0.592 5.051 4.460 -0.002 0.000 0.364 335 C C 2.612 177.627 174.990 0.042 0.000 1.251 335 C CA 0.109 59.067 59.018 -0.100 0.000 2.441 335 C CB 0.813 28.505 27.740 -0.080 0.000 2.393 335 C HN 1.099 nan 8.230 nan 0.000 0.606 336 V N 1.196 121.093 119.914 -0.027 0.000 2.594 336 V HA 0.011 4.130 4.120 -0.002 0.000 0.253 336 V C 0.768 176.867 176.094 0.009 0.000 1.069 336 V CA 1.789 64.072 62.300 -0.028 0.000 1.082 336 V CB -1.042 30.672 31.823 -0.182 0.000 0.680 336 V HN 0.923 nan 8.190 nan 0.000 0.469 337 D N -0.255 120.147 120.400 0.004 0.000 2.268 337 D HA 0.234 4.873 4.640 -0.002 0.000 0.249 337 D C -0.389 175.926 176.300 0.024 0.000 1.008 337 D CA -0.450 53.557 54.000 0.012 0.000 0.939 337 D CB 1.541 42.340 40.800 -0.001 0.000 1.170 337 D HN 0.130 nan 8.370 nan 0.000 0.468 338 T N 1.332 115.903 114.554 0.028 0.000 2.851 338 T HA 0.329 4.677 4.350 -0.002 0.000 0.298 338 T C -0.109 174.596 174.700 0.008 0.000 0.977 338 T CA -0.421 61.697 62.100 0.031 0.000 1.126 338 T CB 0.283 69.175 68.868 0.041 0.000 0.916 338 T HN 0.170 nan 8.240 nan 0.000 0.529 339 L N 3.388 124.606 121.223 -0.009 0.000 2.319 339 L HA 0.718 5.057 4.340 -0.002 0.000 0.267 339 L C -0.221 176.638 176.870 -0.018 0.000 1.011 339 L CA -0.957 53.872 54.840 -0.018 0.000 0.818 339 L CB 1.706 43.741 42.059 -0.040 0.000 1.316 339 L HN 0.641 nan 8.230 nan 0.000 0.432 340 I N 0.811 121.377 120.570 -0.007 0.000 2.827 340 I HA 0.559 4.728 4.170 -0.002 0.000 0.298 340 I C -1.510 174.611 176.117 0.006 0.000 1.235 340 I CA -0.173 61.125 61.300 -0.005 0.000 1.021 340 I CB 2.466 40.480 38.000 0.024 0.000 1.259 340 I HN 0.870 nan 8.210 nan 0.000 0.427 341 E N 4.472 124.675 120.200 0.004 0.000 2.447 341 E HA 0.369 4.717 4.350 -0.002 0.000 0.279 341 E C -1.717 174.929 176.600 0.077 0.000 1.053 341 E CA -0.813 55.616 56.400 0.048 0.000 0.840 341 E CB 1.103 30.837 29.700 0.056 0.000 1.409 341 E HN 0.522 nan 8.360 nan 0.000 0.461 342 H N 0.977 120.051 119.070 0.006 0.000 2.786 342 H HA 0.286 4.840 4.556 -0.002 0.000 0.284 342 H C -2.099 173.256 175.328 0.045 0.000 1.104 342 H CA -2.276 53.783 56.048 0.017 0.000 1.339 342 H CB 1.513 31.314 29.762 0.064 0.000 1.427 342 H HN 0.302 nan 8.280 nan 0.000 0.497 343 P HA -0.160 nan 4.420 nan 0.000 0.216 343 P C 1.355 178.588 177.300 -0.111 0.000 1.153 343 P CA 1.878 64.929 63.100 -0.081 0.000 0.858 343 P CB 0.222 31.827 31.700 -0.157 0.000 0.789 344 A N -0.255 122.357 122.820 -0.346 0.000 1.933 344 A HA -0.162 4.156 4.320 -0.002 0.000 0.218 344 A C 2.128 179.680 177.584 -0.052 0.000 1.175 344 A CA 2.323 54.234 52.037 -0.210 0.000 0.628 344 A CB -1.252 17.585 19.000 -0.272 0.000 0.814 344 A HN 0.365 nan 8.150 nan 0.000 0.444 345 S N -2.892 112.841 115.700 0.055 0.000 2.559 345 S HA 0.471 4.940 4.470 -0.002 0.000 0.226 345 S C 1.060 175.728 174.600 0.115 0.000 1.000 345 S CA 0.254 58.544 58.200 0.148 0.000 0.948 345 S CB 0.046 63.412 63.200 0.277 0.000 0.870 345 S HN 0.445 nan 8.310 nan 0.000 0.497 346 M N 1.094 120.752 119.600 0.097 0.000 3.105 346 M HA 0.168 4.647 4.480 -0.002 0.000 0.157 346 M C 2.228 178.566 176.300 0.062 0.000 1.882 346 M CA 0.883 56.235 55.300 0.086 0.000 1.650 346 M CB -0.590 32.076 32.600 0.110 0.000 0.973 346 M HN 0.251 nan 8.290 nan 0.000 0.629 347 T N -1.399 113.219 114.554 0.107 0.000 2.803 347 T HA -0.131 4.218 4.350 -0.002 0.000 0.269 347 T C 1.164 175.761 174.700 -0.172 0.000 1.052 347 T CA 1.354 63.500 62.100 0.077 0.000 1.136 347 T CB -0.573 68.450 68.868 0.258 0.000 0.864 347 T HN 0.417 nan 8.240 nan 0.000 0.467 348 H N -0.378 118.661 119.070 -0.051 0.000 2.581 348 H HA 0.620 5.175 4.556 -0.002 0.000 0.275 348 H C 2.095 177.374 175.328 -0.083 0.000 1.126 348 H CA 0.152 56.146 56.048 -0.090 0.000 1.097 348 H CB 0.381 30.096 29.762 -0.078 0.000 1.626 348 H HN 0.488 nan 8.280 nan 0.000 0.565 349 A N 1.097 123.920 122.820 0.005 0.000 2.019 349 A HA -0.007 4.311 4.320 -0.002 0.000 0.219 349 A C 2.328 179.888 177.584 -0.040 0.000 1.164 349 A CA 1.413 53.444 52.037 -0.010 0.000 0.644 349 A CB -0.201 18.799 19.000 0.000 0.000 0.805 349 A HN 0.368 nan 8.150 nan 0.000 0.449 350 A N -0.748 122.027 122.820 -0.074 0.000 2.275 350 A HA 0.442 4.761 4.320 -0.002 0.000 0.212 350 A C 0.700 178.226 177.584 -0.097 0.000 1.201 350 A CA -0.031 51.952 52.037 -0.090 0.000 0.843 350 A CB -0.300 18.634 19.000 -0.110 0.000 0.873 350 A HN 0.203 nan 8.150 nan 0.000 0.492 351 V N 2.627 122.491 119.914 -0.084 0.000 2.485 351 V HA 0.094 4.212 4.120 -0.002 0.000 0.287 351 V C -2.096 173.969 176.094 -0.047 0.000 1.022 351 V CA -1.064 61.197 62.300 -0.065 0.000 1.067 351 V CB 0.378 32.193 31.823 -0.014 0.000 0.967 351 V HN 0.291 nan 8.190 nan 0.000 0.479 352 P HA 0.020 nan 4.420 nan 0.000 0.265 352 P C 0.862 178.143 177.300 -0.031 0.000 1.187 352 P CA 0.007 63.081 63.100 -0.043 0.000 0.766 352 P CB 0.530 32.206 31.700 -0.041 0.000 0.820 353 E N 2.606 122.788 120.200 -0.030 0.000 2.097 353 E HA -0.253 4.096 4.350 -0.002 0.000 0.196 353 E C 1.491 178.078 176.600 -0.020 0.000 1.000 353 E CA 2.094 58.479 56.400 -0.026 0.000 0.804 353 E CB -0.830 28.854 29.700 -0.027 0.000 0.740 353 E HN 0.712 nan 8.360 nan 0.000 0.454 354 N N 0.253 118.942 118.700 -0.018 0.000 2.244 354 N HA -0.100 4.638 4.740 -0.002 0.000 0.183 354 N C 1.982 177.487 175.510 -0.009 0.000 1.016 354 N CA 0.974 54.017 53.050 -0.013 0.000 0.866 354 N CB -0.307 38.173 38.487 -0.012 0.000 0.980 354 N HN 0.112 nan 8.380 nan 0.000 0.430 355 I N 0.066 120.631 120.570 -0.008 0.000 2.286 355 I HA -0.152 4.017 4.170 -0.002 0.000 0.245 355 I C 2.643 178.760 176.117 -0.000 0.000 1.104 355 I CA 0.915 62.214 61.300 -0.001 0.000 1.397 355 I CB -0.208 37.792 38.000 -0.000 0.000 1.072 355 I HN 0.276 nan 8.210 nan 0.000 0.417 356 M N 0.803 120.399 119.600 -0.006 0.000 2.213 356 M HA -0.192 4.287 4.480 -0.002 0.000 0.263 356 M C 2.474 178.763 176.300 -0.019 0.000 1.062 356 M CA 1.654 56.948 55.300 -0.011 0.000 1.105 356 M CB -0.142 32.449 32.600 -0.015 0.000 1.385 356 M HN 0.235 nan 8.290 nan 0.000 0.417 357 R N -1.084 119.406 120.500 -0.016 0.000 2.127 357 R HA -0.043 4.295 4.340 -0.002 0.000 0.217 357 R C 1.850 178.145 176.300 -0.009 0.000 1.074 357 R CA 0.834 56.926 56.100 -0.014 0.000 0.991 357 R CB -0.434 29.858 30.300 -0.013 0.000 0.895 357 R HN 0.066 nan 8.270 nan 0.000 0.450 358 K N 1.499 121.896 120.400 -0.005 0.000 2.097 358 K HA -0.086 4.232 4.320 -0.002 0.000 0.206 358 K C 2.042 178.643 176.600 0.001 0.000 1.049 358 K CA 1.619 57.907 56.287 0.001 0.000 0.933 358 K CB 0.034 32.538 32.500 0.006 0.000 0.717 358 K HN 0.336 nan 8.250 nan 0.000 0.442 359 Q N -1.328 118.470 119.800 -0.004 0.000 2.369 359 Q HA 0.062 4.401 4.340 -0.002 0.000 0.206 359 Q C 0.711 176.699 176.000 -0.020 0.000 0.963 359 Q CA 0.718 56.514 55.803 -0.011 0.000 0.894 359 Q CB 0.318 29.042 28.738 -0.024 0.000 0.965 359 Q HN 0.485 nan 8.270 nan 0.000 0.475 360 G N 1.499 110.288 108.800 -0.018 0.000 2.176 360 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.252 360 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.252 360 G C -0.060 174.821 174.900 -0.032 0.000 1.024 360 G CA -0.123 44.968 45.100 -0.015 0.000 0.755 360 G HN 0.300 nan 8.290 nan 0.000 0.507 361 I N 2.097 122.633 120.570 -0.056 0.000 2.312 361 I HA 0.451 4.620 4.170 -0.002 0.000 0.291 361 I C 1.044 177.118 176.117 -0.071 0.000 1.031 361 I CA 0.298 61.545 61.300 -0.089 0.000 1.293 361 I CB 1.086 39.005 38.000 -0.136 0.000 1.403 361 I HN 0.329 nan 8.210 nan 0.000 0.484 362 T N 2.702 117.218 114.554 -0.065 0.000 2.926 362 T HA 0.462 4.811 4.350 -0.002 0.000 0.289 362 T C -2.305 172.374 174.700 -0.035 0.000 1.054 362 T CA -2.013 60.064 62.100 -0.038 0.000 1.015 362 T CB 1.911 70.778 68.868 -0.002 0.000 1.167 362 T HN 0.156 nan 8.240 nan 0.000 0.526 363 P HA 0.126 nan 4.420 nan 0.000 0.234 363 P C 0.557 178.098 177.300 0.401 0.000 1.167 363 P CA 0.561 63.780 63.100 0.197 0.000 0.763 363 P CB 0.018 31.762 31.700 0.073 0.000 0.835 364 E N -1.116 119.203 120.200 0.198 0.000 2.478 364 E HA 0.091 4.439 4.350 -0.002 0.000 0.194 364 E C 0.364 177.021 176.600 0.095 0.000 1.045 364 E CA 0.153 56.658 56.400 0.175 0.000 0.868 364 E CB -0.237 29.533 29.700 0.118 0.000 0.885 364 E HN 0.271 nan 8.360 nan 0.000 0.505 365 L N 0.745 121.981 121.223 0.022 0.000 2.334 365 L HA 0.415 4.754 4.340 -0.002 0.000 0.277 365 L C -0.374 176.397 176.870 -0.165 0.000 1.075 365 L CA -0.887 53.894 54.840 -0.098 0.000 0.804 365 L CB 1.278 43.270 42.059 -0.112 0.000 1.174 365 L HN -0.195 nan 8.230 nan 0.000 0.438 366 V N 3.125 122.796 119.914 -0.406 0.000 2.656 366 V HA 0.472 4.591 4.120 -0.002 0.000 0.307 366 V C -0.193 175.557 176.094 -0.574 0.000 1.051 366 V CA -0.729 61.279 62.300 -0.488 0.000 0.893 366 V CB 2.186 33.559 31.823 -0.750 0.000 0.999 366 V HN 0.700 nan 8.190 nan 0.000 0.426 367 R N 3.680 124.004 120.500 -0.294 0.000 2.393 367 R HA 0.713 5.052 4.340 -0.002 0.000 0.310 367 R C -1.360 174.825 176.300 -0.191 0.000 0.968 367 R CA -0.519 55.454 56.100 -0.211 0.000 0.867 367 R CB 1.531 31.795 30.300 -0.060 0.000 1.124 367 R HN 0.785 nan 8.270 nan 0.000 0.450 368 I N 2.051 122.462 120.570 -0.265 0.000 2.569 368 I HA 0.256 4.424 4.170 -0.002 0.000 0.296 368 I C -1.022 174.939 176.117 -0.260 0.000 1.028 368 I CA -0.364 60.806 61.300 -0.218 0.000 1.082 368 I CB 2.191 40.098 38.000 -0.155 0.000 1.264 368 I HN 0.565 nan 8.210 nan 0.000 0.429 369 S N 6.719 122.339 115.700 -0.134 0.000 2.601 369 S HA 0.453 4.922 4.470 -0.002 0.000 0.312 369 S C -0.807 173.796 174.600 0.005 0.000 1.107 369 S CA -0.548 57.590 58.200 -0.103 0.000 1.129 369 S CB 0.514 63.616 63.200 -0.164 0.000 0.982 369 S HN 0.392 nan 8.310 nan 0.000 0.469 370 V N 5.351 125.333 119.914 0.113 0.000 2.555 370 V HA 0.493 4.612 4.120 -0.002 0.000 0.286 370 V C 1.443 177.713 176.094 0.293 0.000 1.044 370 V CA 0.165 62.580 62.300 0.192 0.000 1.026 370 V CB 0.867 32.857 31.823 0.279 0.000 0.981 370 V HN 0.896 nan 8.190 nan 0.000 0.480 371 G N 3.561 112.488 108.800 0.212 0.000 2.574 371 G HA2 0.463 4.421 3.960 -0.002 0.000 0.248 371 G HA3 0.463 4.421 3.960 -0.002 0.000 0.248 371 G C 0.566 175.501 174.900 0.059 0.000 1.422 371 G CA -0.322 44.914 45.100 0.226 0.000 1.051 371 G HN 0.902 nan 8.290 nan 0.000 0.560 372 I N -1.911 118.605 120.570 -0.090 0.000 3.904 372 I HA 0.389 4.557 4.170 -0.002 0.000 0.333 372 I C -0.151 175.928 176.117 -0.063 0.000 1.361 372 I CA -0.334 60.875 61.300 -0.152 0.000 1.116 372 I CB -0.085 37.765 38.000 -0.251 0.000 1.028 372 I HN 0.105 nan 8.210 nan 0.000 0.398 373 E N 2.233 122.418 120.200 -0.025 0.000 2.442 373 E HA -0.040 4.308 4.350 -0.002 0.000 0.260 373 E C 0.020 176.612 176.600 -0.013 0.000 1.148 373 E CA 0.041 56.432 56.400 -0.014 0.000 0.976 373 E CB 0.189 29.888 29.700 -0.003 0.000 0.967 373 E HN 0.395 nan 8.360 nan 0.000 0.454 374 N N 0.260 118.952 118.700 -0.013 0.000 2.411 374 N HA -0.103 4.636 4.740 -0.002 0.000 0.261 374 N C 0.666 176.167 175.510 -0.015 0.000 1.248 374 N CA 0.056 53.097 53.050 -0.014 0.000 0.885 374 N CB 0.674 39.152 38.487 -0.015 0.000 1.062 374 N HN 0.340 nan 8.380 nan 0.000 0.471 375 V N 3.257 123.163 119.914 -0.013 0.000 2.490 375 V HA -0.182 3.937 4.120 -0.002 0.000 0.250 375 V C 1.045 177.110 176.094 -0.047 0.000 1.061 375 V CA 1.915 64.206 62.300 -0.014 0.000 1.064 375 V CB -0.444 31.379 31.823 -0.000 0.000 0.670 375 V HN 0.770 nan 8.190 nan 0.000 0.461 376 D N -0.101 120.268 120.400 -0.051 0.000 2.178 376 D HA -0.124 4.515 4.640 -0.002 0.000 0.202 376 D C 1.811 178.062 176.300 -0.082 0.000 0.974 376 D CA 1.376 55.330 54.000 -0.076 0.000 0.841 376 D CB -0.231 40.536 40.800 -0.055 0.000 0.953 376 D HN 0.504 nan 8.370 nan 0.000 0.478 377 D N 0.514 120.881 120.400 -0.054 0.000 2.144 377 D HA -0.061 4.578 4.640 -0.002 0.000 0.200 377 D C 2.315 178.583 176.300 -0.054 0.000 0.978 377 D CA 0.352 54.324 54.000 -0.046 0.000 0.833 377 D CB -0.136 40.648 40.800 -0.027 0.000 0.961 377 D HN 0.279 nan 8.370 nan 0.000 0.470 378 I N 0.704 121.244 120.570 -0.049 0.000 2.179 378 I HA -0.219 3.949 4.170 -0.002 0.000 0.242 378 I C 2.411 178.467 176.117 -0.102 0.000 1.088 378 I CA 0.800 62.075 61.300 -0.043 0.000 1.357 378 I CB -0.151 37.847 38.000 -0.004 0.000 1.051 378 I HN -0.076 nan 8.210 nan 0.000 0.409 379 I N 0.718 121.177 120.570 -0.185 0.000 2.286 379 I HA -0.280 3.889 4.170 -0.002 0.000 0.248 379 I C 2.728 178.603 176.117 -0.402 0.000 1.115 379 I CA 1.291 62.330 61.300 -0.434 0.000 1.392 379 I CB -0.442 37.211 38.000 -0.578 0.000 1.065 379 I HN 0.193 nan 8.210 nan 0.000 0.418 380 A N 0.171 122.854 122.820 -0.228 0.000 1.969 380 A HA -0.273 4.045 4.320 -0.002 0.000 0.218 380 A C 1.985 179.520 177.584 -0.082 0.000 1.169 380 A CA 2.168 54.120 52.037 -0.142 0.000 0.635 380 A CB -0.565 18.385 19.000 -0.083 0.000 0.810 380 A HN 0.433 nan 8.150 nan 0.000 0.445 381 D N -0.184 120.176 120.400 -0.066 0.000 2.123 381 D HA -0.077 4.561 4.640 -0.002 0.000 0.200 381 D C 1.835 178.135 176.300 0.001 0.000 0.976 381 D CA 1.092 55.082 54.000 -0.018 0.000 0.831 381 D CB -0.188 40.607 40.800 -0.008 0.000 0.974 381 D HN 0.405 nan 8.370 nan 0.000 0.469 382 L N 0.099 121.313 121.223 -0.015 0.000 2.056 382 L HA -0.103 4.236 4.340 -0.002 0.000 0.207 382 L C 2.618 179.528 176.870 0.067 0.000 1.078 382 L CA 1.109 55.972 54.840 0.038 0.000 0.749 382 L CB -0.430 41.675 42.059 0.077 0.000 0.901 382 L HN 0.028 nan 8.230 nan 0.000 0.433 383 K N 0.339 120.770 120.400 0.052 0.000 2.026 383 K HA -0.265 4.054 4.320 -0.002 0.000 0.208 383 K C 2.211 178.872 176.600 0.101 0.000 1.048 383 K CA 1.919 58.305 56.287 0.165 0.000 0.929 383 K CB 0.020 32.585 32.500 0.109 0.000 0.713 383 K HN 0.387 nan 8.250 nan 0.000 0.439 384 Q N 0.030 119.862 119.800 0.054 0.000 2.084 384 Q HA -0.092 4.247 4.340 -0.002 0.000 0.202 384 Q C 1.861 177.892 176.000 0.052 0.000 0.978 384 Q CA 1.737 57.573 55.803 0.054 0.000 0.844 384 Q CB -0.545 28.217 28.738 0.039 0.000 0.898 384 Q HN 0.287 nan 8.270 nan 0.000 0.426 385 A N 1.112 123.962 122.820 0.051 0.000 1.898 385 A HA -0.027 4.291 4.320 -0.002 0.000 0.216 385 A C 2.181 179.776 177.584 0.019 0.000 1.181 385 A CA 1.246 53.312 52.037 0.050 0.000 0.620 385 A CB -0.735 18.315 19.000 0.084 0.000 0.819 385 A HN 0.402 nan 8.150 nan 0.000 0.442 386 L N -0.985 120.240 121.223 0.003 0.000 2.275 386 L HA -0.114 4.225 4.340 -0.002 0.000 0.215 386 L C 1.742 178.634 176.870 0.037 0.000 1.119 386 L CA 1.109 55.923 54.840 -0.044 0.000 0.790 386 L CB -0.250 41.638 42.059 -0.284 0.000 0.919 386 L HN 0.427 nan 8.230 nan 0.000 0.443 387 E N -0.363 119.879 120.200 0.070 0.000 2.451 387 E HA 0.175 4.523 4.350 -0.002 0.000 0.194 387 E C 0.127 176.766 176.600 0.066 0.000 1.027 387 E CA -0.325 56.132 56.400 0.095 0.000 0.914 387 E CB 0.410 30.188 29.700 0.130 0.000 1.054 387 E HN 0.330 nan 8.360 nan 0.000 0.461 388 L N 1.877 123.117 121.223 0.029 0.000 2.485 388 L HA -0.033 4.306 4.340 -0.002 0.000 0.275 388 L C 1.013 177.923 176.870 0.067 0.000 1.207 388 L CA -0.097 54.759 54.840 0.027 0.000 0.855 388 L CB 0.274 42.284 42.059 -0.082 0.000 1.114 388 L HN 0.366 nan 8.230 nan 0.000 0.485 389 W N 0.000 121.269 121.300 -0.052 0.000 2.388 389 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 389 W CA 0.000 57.320 57.345 -0.042 0.000 1.226 389 W CB 0.000 29.438 29.460 -0.037 0.000 1.126 389 W HN 0.000 nan 8.180 nan 0.000 0.535