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 1gaq_1_C DATA FIRST_RESID 19 DATA SEQUENCE ESKKQEEGVV TNLYKPKEPY VGRCLLNTKI TGDDAPGETW HMVFSTEGKI DATA SEQUENCE PYREGQSIGV IADGVDKNGK PHKVRLYSIA SSAIGDFGDS KTVSLCVKRL DATA SEQUENCE IYTNDAGEIV KGVCSNFLCD LQPGDNVQIT GPVGKEMLMP KDPNATIIML DATA SEQUENCE ATGTGIAPFR SFLWKMFFEK HDDYKFNGLG WLFLGVPTSS SLLYKEEFGK DATA SEQUENCE MKERAPENFR VDYAVSREQT NAAGERMYIQ TRMAEYKEEL WELLKKDNTY DATA SEQUENCE VYMCGLKGME KGIDDIMVSL AEKDGIDWFD YKKQLKRGDQ WNVEVY 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.624 176.600 0.041 0.000 1.382 19 E CA 0.000 56.419 56.400 0.032 0.000 0.976 19 E CB 0.000 29.718 29.700 0.030 0.000 0.812 20 S N -1.089 114.640 115.700 0.048 0.000 2.608 20 S HA 0.399 5.107 4.470 0.397 0.000 0.285 20 S C -1.467 173.175 174.600 0.070 0.000 1.108 20 S CA -0.565 57.672 58.200 0.062 0.000 0.858 20 S CB 0.751 63.982 63.200 0.052 0.000 1.077 20 S HN 0.221 nan 8.310 nan 0.000 0.450 21 K N 1.663 122.122 120.400 0.099 0.000 2.373 21 K HA 0.270 4.828 4.320 0.397 0.000 0.202 21 K C -0.216 176.400 176.600 0.027 0.000 1.025 21 K CA -0.080 56.267 56.287 0.100 0.000 1.115 21 K CB 0.512 33.150 32.500 0.230 0.000 0.858 21 K HN 0.338 nan 8.250 nan 0.000 0.525 22 K N 1.262 121.685 120.400 0.037 0.000 2.123 22 K HA 0.172 4.731 4.320 0.397 0.000 0.259 22 K C -0.286 176.304 176.600 -0.017 0.000 0.960 22 K CA -0.967 55.324 56.287 0.006 0.000 0.872 22 K CB 1.250 33.795 32.500 0.075 0.000 1.079 22 K HN -0.197 nan 8.250 nan 0.000 0.440 23 Q N 1.834 121.593 119.800 -0.068 0.000 2.549 23 Q HA -0.188 4.390 4.340 0.397 0.000 0.347 23 Q C -0.144 175.836 176.000 -0.033 0.000 1.081 23 Q CA 1.409 57.166 55.803 -0.078 0.000 1.093 23 Q CB 0.248 28.901 28.738 -0.141 0.000 1.067 23 Q HN 0.649 nan 8.270 nan 0.000 0.398 24 E N 2.394 122.580 120.200 -0.023 0.000 2.357 24 E HA 0.050 4.639 4.350 0.397 0.000 0.202 24 E C -0.422 176.173 176.600 -0.008 0.000 0.855 24 E CA -0.090 56.307 56.400 -0.006 0.000 1.048 24 E CB 0.429 30.132 29.700 0.005 0.000 1.037 24 E HN 0.519 nan 8.360 nan 0.000 0.499 25 E N -0.181 120.010 120.200 -0.014 0.000 2.289 25 E HA 0.293 4.882 4.350 0.397 0.000 0.278 25 E C 0.453 177.041 176.600 -0.020 0.000 1.032 25 E CA 0.897 57.290 56.400 -0.012 0.000 0.854 25 E CB 1.125 30.820 29.700 -0.008 0.000 1.046 25 E HN 0.327 nan 8.360 nan 0.000 0.409 26 G N 2.562 111.353 108.800 -0.015 0.000 2.308 26 G HA2 -0.258 3.940 3.960 0.397 0.000 0.221 26 G HA3 -0.258 3.940 3.960 0.397 0.000 0.221 26 G C 0.045 174.937 174.900 -0.013 0.000 1.032 26 G CA -0.084 45.004 45.100 -0.020 0.000 0.623 26 G HN 0.542 nan 8.290 nan 0.000 0.506 27 V N 2.373 122.283 119.914 -0.006 0.000 2.557 27 V HA 0.411 4.769 4.120 0.397 0.000 0.301 27 V C 0.996 177.100 176.094 0.018 0.000 1.026 27 V CA 0.593 62.900 62.300 0.011 0.000 1.137 27 V CB 0.950 32.781 31.823 0.013 0.000 0.917 27 V HN 1.334 nan 8.190 nan 0.000 0.484 28 V N 1.844 121.776 119.914 0.031 0.000 2.925 28 V HA 0.905 5.263 4.120 0.397 0.000 0.311 28 V C -0.480 175.642 176.094 0.047 0.000 1.104 28 V CA -0.438 61.880 62.300 0.031 0.000 0.954 28 V CB 2.004 33.841 31.823 0.023 0.000 1.022 28 V HN 0.813 nan 8.190 nan 0.000 0.427 29 T N 1.446 116.024 114.554 0.039 0.000 2.916 29 T HA 0.547 5.136 4.350 0.397 0.000 0.292 29 T C -0.195 174.531 174.700 0.043 0.000 1.055 29 T CA -0.143 61.986 62.100 0.048 0.000 1.009 29 T CB 0.964 69.857 68.868 0.041 0.000 1.118 29 T HN 1.281 nan 8.240 nan 0.000 0.497 30 N N 2.050 120.786 118.700 0.059 0.000 2.637 30 N HA -0.138 4.840 4.740 0.397 0.000 0.287 30 N C 0.624 176.152 175.510 0.029 0.000 1.130 30 N CA 0.463 53.548 53.050 0.059 0.000 0.764 30 N CB -0.777 37.733 38.487 0.039 0.000 0.935 30 N HN 0.556 nan 8.380 nan 0.000 0.558 31 L N -0.444 120.815 121.223 0.061 0.000 2.307 31 L HA 0.100 4.679 4.340 0.397 0.000 0.211 31 L C -0.010 176.656 176.870 -0.339 0.000 1.099 31 L CA 0.808 55.591 54.840 -0.095 0.000 0.816 31 L CB 0.075 42.143 42.059 0.014 0.000 0.952 31 L HN 0.397 nan 8.230 nan 0.000 0.455 32 Y N -0.778 119.550 120.300 0.047 0.000 2.462 32 Y HA 0.480 5.268 4.550 0.397 0.000 0.346 32 Y C -0.091 175.840 175.900 0.052 0.000 0.976 32 Y CA -1.032 57.105 58.100 0.061 0.000 1.044 32 Y CB 1.660 40.180 38.460 0.100 0.000 1.230 32 Y HN -0.230 nan 8.280 nan 0.000 0.455 33 K N 2.572 123.072 120.400 0.166 0.000 2.350 33 K HA 0.463 5.021 4.320 0.397 0.000 0.241 33 K C -2.236 174.427 176.600 0.104 0.000 0.994 33 K CA -2.368 53.983 56.287 0.106 0.000 0.839 33 K CB 1.937 34.470 32.500 0.056 0.000 1.244 33 K HN 0.180 nan 8.250 nan 0.000 0.443 34 P HA -0.202 nan 4.420 nan 0.000 0.218 34 P C 0.083 177.410 177.300 0.045 0.000 1.146 34 P CA 1.469 64.602 63.100 0.056 0.000 0.820 34 P CB 0.239 31.962 31.700 0.040 0.000 0.778 35 K N -0.742 119.684 120.400 0.044 0.000 2.062 35 K HA -0.080 4.478 4.320 0.397 0.000 0.205 35 K C 1.030 177.657 176.600 0.045 0.000 1.051 35 K CA 0.945 57.252 56.287 0.033 0.000 0.941 35 K CB 0.040 32.555 32.500 0.025 0.000 0.719 35 K HN 0.156 nan 8.250 nan 0.000 0.440 36 E N 1.115 121.361 120.200 0.077 0.000 3.108 36 E HA 0.158 4.746 4.350 0.397 0.000 0.228 36 E C -2.639 174.092 176.600 0.218 0.000 1.176 36 E CA -2.078 54.388 56.400 0.110 0.000 0.881 36 E CB 1.049 30.803 29.700 0.090 0.000 1.354 36 E HN -0.017 nan 8.360 nan 0.000 0.400 37 P HA -0.016 nan 4.420 nan 0.000 0.274 37 P C -0.878 176.502 177.300 0.132 0.000 1.246 37 P CA -0.364 62.846 63.100 0.184 0.000 0.795 37 P CB 0.638 32.376 31.700 0.062 0.000 1.006 38 Y N 1.609 121.719 120.300 -0.317 0.000 2.335 38 Y HA 0.254 5.041 4.550 0.395 0.000 0.331 38 Y C -0.501 175.233 175.900 -0.276 0.000 1.094 38 Y CA -0.435 57.316 58.100 -0.581 0.000 1.253 38 Y CB 0.473 38.123 38.460 -1.350 0.000 1.203 38 Y HN 0.025 nan 8.280 nan 0.000 0.508 39 V N 7.800 127.209 119.914 -0.842 0.000 2.368 39 V HA 0.511 4.870 4.120 0.397 0.000 0.266 39 V C 0.671 176.170 176.094 -0.991 0.000 1.045 39 V CA 0.058 61.958 62.300 -0.667 0.000 0.899 39 V CB 0.347 31.943 31.823 -0.377 0.000 1.006 39 V HN 1.011 nan 8.190 nan 0.000 0.470 40 G N 5.051 113.457 108.800 -0.657 0.000 2.601 40 G HA2 0.696 4.894 3.960 0.397 0.000 0.317 40 G HA3 0.696 4.894 3.960 0.397 0.000 0.317 40 G C -0.743 173.993 174.900 -0.272 0.000 1.246 40 G CA -0.839 44.020 45.100 -0.401 0.000 1.012 40 G HN 0.452 nan 8.290 nan 0.000 0.494 41 R N -1.048 119.372 120.500 -0.135 0.000 2.599 41 R HA 0.335 4.913 4.340 0.397 0.000 0.295 41 R C -0.865 175.422 176.300 -0.022 0.000 0.963 41 R CA -0.645 55.392 56.100 -0.105 0.000 0.883 41 R CB 1.180 31.448 30.300 -0.054 0.000 1.171 41 R HN 0.509 nan 8.270 nan 0.000 0.450 42 C N 5.532 124.806 119.300 -0.043 0.000 2.540 42 C HA 0.265 4.963 4.460 0.397 0.000 0.377 42 C C 1.709 176.779 174.990 0.133 0.000 1.274 42 C CA -0.381 58.726 59.018 0.150 0.000 1.718 42 C CB -1.429 26.347 27.740 0.060 0.000 2.391 42 C HN 0.835 nan 8.230 nan 0.000 0.565 43 L N 4.768 126.099 121.223 0.181 0.000 2.253 43 L HA 0.303 4.882 4.340 0.397 0.000 0.205 43 L C 0.502 177.458 176.870 0.143 0.000 1.078 43 L CA 0.625 55.537 54.840 0.121 0.000 0.805 43 L CB -0.383 41.738 42.059 0.102 0.000 0.963 43 L HN 0.547 nan 8.230 nan 0.000 0.459 44 L N -0.322 121.001 121.223 0.167 0.000 2.445 44 L HA 0.437 5.016 4.340 0.397 0.000 0.262 44 L C -1.396 175.557 176.870 0.139 0.000 0.974 44 L CA -0.558 54.376 54.840 0.156 0.000 0.822 44 L CB 2.423 44.592 42.059 0.183 0.000 1.339 44 L HN -0.066 nan 8.230 nan 0.000 0.409 45 N N 0.595 119.400 118.700 0.175 0.000 2.572 45 N HA 0.503 5.481 4.740 0.397 0.000 0.287 45 N C -1.771 173.966 175.510 0.379 0.000 1.136 45 N CA -0.195 53.008 53.050 0.255 0.000 0.900 45 N CB 2.034 40.638 38.487 0.194 0.000 1.484 45 N HN 0.508 nan 8.380 nan 0.000 0.526 46 T N 1.947 116.694 114.554 0.322 0.000 2.916 46 T HA 0.318 4.907 4.350 0.397 0.000 0.298 46 T C -0.627 173.827 174.700 -0.410 0.000 1.031 46 T CA -0.701 61.408 62.100 0.015 0.000 0.993 46 T CB 1.709 70.574 68.868 -0.004 0.000 1.045 46 T HN 0.278 nan 8.240 nan 0.000 0.454 47 K N 3.251 122.925 120.400 -1.212 0.000 2.339 47 K HA 0.259 4.817 4.320 0.397 0.000 0.286 47 K C 0.916 177.121 176.600 -0.658 0.000 1.050 47 K CA -0.268 55.094 56.287 -1.543 0.000 0.956 47 K CB 0.265 31.794 32.500 -1.619 0.000 0.990 47 K HN 0.738 nan 8.250 nan 0.000 0.475 48 I N 0.601 120.893 120.570 -0.464 0.000 3.956 48 I HA 0.086 4.495 4.170 0.397 0.000 0.333 48 I C 0.141 176.099 176.117 -0.264 0.000 1.302 48 I CA -0.536 60.581 61.300 -0.305 0.000 1.122 48 I CB 0.384 38.218 38.000 -0.278 0.000 1.013 48 I HN 0.289 nan 8.210 nan 0.000 0.405 49 T N -0.687 113.712 114.554 -0.259 0.000 2.925 49 T HA 0.678 5.266 4.350 0.397 0.000 0.285 49 T C 0.640 175.249 174.700 -0.152 0.000 1.021 49 T CA -0.339 61.657 62.100 -0.173 0.000 1.042 49 T CB 1.677 70.476 68.868 -0.116 0.000 1.037 49 T HN 0.214 nan 8.240 nan 0.000 0.481 50 G N 0.528 109.264 108.800 -0.107 0.000 2.630 50 G HA2 0.173 4.371 3.960 0.397 0.000 0.236 50 G HA3 0.173 4.371 3.960 0.397 0.000 0.236 50 G C 0.401 175.261 174.900 -0.067 0.000 1.248 50 G CA -0.518 44.531 45.100 -0.084 0.000 0.844 50 G HN 0.788 nan 8.290 nan 0.000 0.588 51 D N -0.139 120.229 120.400 -0.055 0.000 2.219 51 D HA -0.106 4.772 4.640 0.397 0.000 0.205 51 D C 1.991 178.283 176.300 -0.014 0.000 0.970 51 D CA 1.258 55.239 54.000 -0.032 0.000 0.851 51 D CB 0.112 40.897 40.800 -0.025 0.000 0.943 51 D HN 0.662 nan 8.370 nan 0.000 0.488 52 D N 0.472 120.862 120.400 -0.017 0.000 2.355 52 D HA 0.016 4.894 4.640 0.397 0.000 0.218 52 D C 0.656 176.954 176.300 -0.004 0.000 1.004 52 D CA -0.053 53.942 54.000 -0.008 0.000 0.880 52 D CB -0.065 40.729 40.800 -0.011 0.000 0.911 52 D HN -0.063 nan 8.370 nan 0.000 0.528 53 A N 1.985 124.800 122.820 -0.009 0.000 2.462 53 A HA 0.264 4.822 4.320 0.397 0.000 0.243 53 A C -1.144 176.451 177.584 0.018 0.000 1.076 53 A CA -0.859 51.177 52.037 -0.002 0.000 0.773 53 A CB 0.329 19.320 19.000 -0.015 0.000 1.010 53 A HN -0.045 nan 8.150 nan 0.000 0.493 54 P HA -0.118 nan 4.420 nan 0.000 0.216 54 P C 1.051 178.384 177.300 0.056 0.000 1.154 54 P CA 2.167 65.291 63.100 0.041 0.000 0.865 54 P CB 0.259 31.986 31.700 0.046 0.000 0.789 55 G N -3.469 105.369 108.800 0.062 0.000 3.738 55 G HA2 0.122 4.321 3.960 0.397 0.000 0.241 55 G HA3 0.122 4.321 3.960 0.397 0.000 0.241 55 G C -0.820 174.148 174.900 0.112 0.000 1.068 55 G CA -0.178 44.974 45.100 0.087 0.000 0.899 55 G HN 0.137 nan 8.290 nan 0.000 0.519 56 E N -0.018 120.238 120.200 0.093 0.000 7.494 56 E HA -0.124 4.464 4.350 0.397 0.000 0.356 56 E C -1.046 175.669 176.600 0.192 0.000 0.670 56 E CA 0.572 57.050 56.400 0.131 0.000 1.219 56 E CB -1.056 28.804 29.700 0.266 0.000 0.933 56 E HN 0.225 nan 8.360 nan 0.000 0.264 57 T N 2.637 117.250 114.554 0.097 0.000 2.876 57 T HA 0.581 5.169 4.350 0.397 0.000 0.289 57 T C -1.009 173.743 174.700 0.087 0.000 1.014 57 T CA -0.671 61.524 62.100 0.158 0.000 0.986 57 T CB 0.736 69.640 68.868 0.060 0.000 1.021 57 T HN 0.318 nan 8.240 nan 0.000 0.458 58 W N 1.452 122.748 121.300 -0.006 0.000 2.702 58 W HA 0.504 5.397 4.660 0.388 0.000 0.331 58 W C -0.070 176.451 176.519 0.003 0.000 1.049 58 W CA -0.791 56.547 57.345 -0.010 0.000 1.230 58 W CB 0.798 30.235 29.460 -0.038 0.000 1.408 58 W HN 0.693 nan 8.180 nan 0.000 0.492 59 H N 4.208 123.342 119.070 0.107 0.000 2.467 59 H HA 0.696 5.490 4.556 0.397 0.000 0.326 59 H C -0.201 175.154 175.328 0.046 0.000 1.094 59 H CA -0.507 55.583 56.048 0.070 0.000 1.253 59 H CB 0.815 30.622 29.762 0.074 0.000 1.439 59 H HN 0.425 nan 8.280 nan 0.000 0.479 60 M N 3.335 122.645 119.600 -0.484 0.000 2.433 60 M HA 0.537 5.256 4.480 0.397 0.000 0.290 60 M C -1.936 173.989 176.300 -0.624 0.000 1.173 60 M CA -1.228 53.841 55.300 -0.384 0.000 0.905 60 M CB 2.250 34.657 32.600 -0.322 0.000 1.692 60 M HN 0.239 nan 8.290 nan 0.000 0.462 61 V N 3.140 122.864 119.914 -0.316 0.000 2.448 61 V HA 0.619 4.977 4.120 0.397 0.000 0.295 61 V C -1.073 175.034 176.094 0.021 0.000 1.025 61 V CA -0.342 61.840 62.300 -0.196 0.000 0.859 61 V CB 1.322 33.209 31.823 0.107 0.000 0.988 61 V HN 0.705 nan 8.190 nan 0.000 0.431 62 F N 1.630 121.590 119.950 0.017 0.000 2.507 62 F HA 0.672 5.435 4.527 0.393 0.000 0.327 62 F C 0.768 176.600 175.800 0.053 0.000 1.068 62 F CA -1.409 56.602 58.000 0.018 0.000 0.965 62 F CB 1.901 40.903 39.000 0.004 0.000 1.192 62 F HN 0.522 nan 8.300 nan 0.000 0.476 63 S N -1.047 114.800 115.700 0.246 0.000 2.586 63 S HA 0.524 5.232 4.470 0.397 0.000 0.274 63 S C 0.403 175.149 174.600 0.244 0.000 1.281 63 S CA 0.156 58.455 58.200 0.165 0.000 1.035 63 S CB 1.335 64.586 63.200 0.086 0.000 0.962 63 S HN 0.820 nan 8.310 nan 0.000 0.512 64 T N -2.887 111.783 114.554 0.194 0.000 3.087 64 T HA 0.339 4.927 4.350 0.397 0.000 0.283 64 T C 0.086 174.813 174.700 0.045 0.000 0.956 64 T CA -0.070 62.124 62.100 0.157 0.000 0.894 64 T CB -0.734 68.161 68.868 0.046 0.000 1.160 64 T HN 0.755 nan 8.240 nan 0.000 0.532 65 E N 1.040 121.289 120.200 0.083 0.000 2.539 65 E HA -0.208 4.381 4.350 0.397 0.000 0.253 65 E C 0.977 177.573 176.600 -0.007 0.000 1.145 65 E CA 0.537 56.966 56.400 0.049 0.000 0.738 65 E CB -1.850 27.911 29.700 0.102 0.000 1.308 65 E HN 1.020 nan 8.360 nan 0.000 0.409 66 G N 0.157 108.940 108.800 -0.027 0.000 2.258 66 G HA2 -0.397 3.802 3.960 0.397 0.000 0.274 66 G HA3 -0.397 3.802 3.960 0.397 0.000 0.274 66 G C 0.584 175.439 174.900 -0.076 0.000 1.021 66 G CA 1.005 46.074 45.100 -0.052 0.000 0.798 66 G HN 0.402 nan 8.290 nan 0.000 0.507 67 K N -0.642 119.674 120.400 -0.139 0.000 2.358 67 K HA 0.300 4.859 4.320 0.397 0.000 0.197 67 K C 0.653 177.161 176.600 -0.153 0.000 1.025 67 K CA 0.009 56.193 56.287 -0.172 0.000 1.104 67 K CB 0.716 33.033 32.500 -0.305 0.000 0.855 67 K HN 0.381 nan 8.250 nan 0.000 0.531 68 I N 3.314 123.805 120.570 -0.132 0.000 2.833 68 I HA 0.141 4.550 4.170 0.397 0.000 0.286 68 I C -2.517 173.595 176.117 -0.008 0.000 1.287 68 I CA -2.107 59.184 61.300 -0.016 0.000 1.046 68 I CB 0.781 38.799 38.000 0.030 0.000 1.612 68 I HN -0.184 nan 8.210 nan 0.000 0.585 69 P HA 0.115 nan 4.420 nan 0.000 0.256 69 P C -0.562 176.698 177.300 -0.067 0.000 1.688 69 P CA 0.062 63.090 63.100 -0.121 0.000 1.162 69 P CB -0.617 31.038 31.700 -0.076 0.000 1.870 70 Y N 1.273 121.573 120.300 -0.001 0.000 2.326 70 Y HA 0.683 5.476 4.550 0.405 0.000 0.324 70 Y C 0.385 176.277 175.900 -0.012 0.000 1.291 70 Y CA -1.452 56.649 58.100 0.001 0.000 1.348 70 Y CB 0.638 39.103 38.460 0.008 0.000 1.294 70 Y HN -0.009 nan 8.280 nan 0.000 0.525 71 R N 0.685 121.347 120.500 0.269 0.000 2.720 71 R HA 0.283 4.861 4.340 0.397 0.000 0.272 71 R C -0.888 175.545 176.300 0.222 0.000 0.991 71 R CA -1.376 54.806 56.100 0.137 0.000 1.010 71 R CB 1.312 31.629 30.300 0.027 0.000 1.141 71 R HN 0.815 nan 8.270 nan 0.000 0.494 72 E N -0.062 120.191 120.200 0.089 0.000 2.558 72 E HA 0.202 4.790 4.350 0.397 0.000 0.255 72 E C 0.988 177.677 176.600 0.148 0.000 0.968 72 E CA 1.723 58.182 56.400 0.099 0.000 0.939 72 E CB 0.077 29.722 29.700 -0.092 0.000 0.921 72 E HN 0.808 nan 8.360 nan 0.000 0.477 73 G N 2.537 111.475 108.800 0.231 0.000 2.231 73 G HA2 -0.241 3.957 3.960 0.397 0.000 0.206 73 G HA3 -0.241 3.957 3.960 0.397 0.000 0.206 73 G C 0.235 175.192 174.900 0.096 0.000 0.996 73 G CA -0.179 45.077 45.100 0.259 0.000 0.645 73 G HN 0.454 nan 8.290 nan 0.000 0.498 74 Q N 0.393 120.221 119.800 0.046 0.000 2.237 74 Q HA 0.669 5.248 4.340 0.397 0.000 0.219 74 Q C 0.159 176.118 176.000 -0.068 0.000 0.999 74 Q CA 0.159 55.969 55.803 0.012 0.000 0.959 74 Q CB 1.401 30.168 28.738 0.048 0.000 1.173 74 Q HN 0.615 nan 8.270 nan 0.000 0.527 75 S N -0.219 115.454 115.700 -0.045 0.000 2.570 75 S HA 0.738 5.446 4.470 0.397 0.000 0.286 75 S C -0.439 174.149 174.600 -0.019 0.000 1.099 75 S CA -0.992 57.172 58.200 -0.059 0.000 0.913 75 S CB 0.926 64.095 63.200 -0.052 0.000 1.085 75 S HN 0.598 nan 8.310 nan 0.000 0.480 76 I N -0.808 119.767 120.570 0.007 0.000 2.607 76 I HA 0.913 5.322 4.170 0.397 0.000 0.305 76 I C 0.329 176.518 176.117 0.120 0.000 0.995 76 I CA -1.090 60.249 61.300 0.066 0.000 1.148 76 I CB 1.266 39.314 38.000 0.079 0.000 1.323 76 I HN 0.772 nan 8.210 nan 0.000 0.461 77 G N 3.103 111.975 108.800 0.121 0.000 2.412 77 G HA2 0.593 4.792 3.960 0.397 0.000 0.318 77 G HA3 0.593 4.792 3.960 0.397 0.000 0.318 77 G C -1.020 173.980 174.900 0.167 0.000 1.146 77 G CA -0.581 44.601 45.100 0.136 0.000 0.882 77 G HN 0.510 nan 8.290 nan 0.000 0.501 78 V N 2.078 122.116 119.914 0.207 0.000 2.638 78 V HA 0.361 4.719 4.120 0.397 0.000 0.306 78 V C -0.349 175.824 176.094 0.132 0.000 1.052 78 V CA -0.536 61.869 62.300 0.175 0.000 0.885 78 V CB 1.797 33.744 31.823 0.208 0.000 0.999 78 V HN 0.647 nan 8.190 nan 0.000 0.424 79 I N 4.479 125.085 120.570 0.059 0.000 2.307 79 I HA 0.525 4.934 4.170 0.397 0.000 0.287 79 I C 0.822 176.869 176.117 -0.117 0.000 1.054 79 I CA -0.346 60.959 61.300 0.008 0.000 1.218 79 I CB 1.361 39.358 38.000 -0.006 0.000 1.398 79 I HN 0.692 nan 8.210 nan 0.000 0.475 80 A N 5.063 127.789 122.820 -0.157 0.000 2.511 80 A HA 0.131 4.689 4.320 0.397 0.000 0.242 80 A C 0.063 177.349 177.584 -0.497 0.000 1.069 80 A CA -0.334 51.355 52.037 -0.579 0.000 0.763 80 A CB 0.015 18.784 19.000 -0.386 0.000 1.001 80 A HN 0.635 nan 8.150 nan 0.000 0.498 81 D N 0.666 120.512 120.400 -0.925 0.000 2.419 81 D HA 0.431 5.310 4.640 0.397 0.000 0.236 81 D C 1.030 177.260 176.300 -0.117 0.000 1.165 81 D CA 2.033 55.775 54.000 -0.431 0.000 0.882 81 D CB 0.508 41.060 40.800 -0.414 0.000 1.201 81 D HN 1.231 nan 8.370 nan 0.000 0.443 82 G N -1.062 107.697 108.800 -0.068 0.000 2.500 82 G HA2 0.192 4.391 3.960 0.397 0.000 0.209 82 G HA3 0.192 4.391 3.960 0.397 0.000 0.209 82 G C -0.979 173.780 174.900 -0.235 0.000 1.283 82 G CA -0.316 44.765 45.100 -0.032 0.000 0.960 82 G HN 1.266 nan 8.290 nan 0.000 0.528 83 V N -2.645 117.059 119.914 -0.350 0.000 2.697 83 V HA 0.605 4.964 4.120 0.397 0.000 0.296 83 V C 0.886 176.750 176.094 -0.383 0.000 1.140 83 V CA 0.380 62.373 62.300 -0.511 0.000 0.921 83 V CB 1.000 32.681 31.823 -0.237 0.000 1.036 83 V HN 1.510 nan 8.190 nan 0.000 0.438 84 D N 4.382 124.502 120.400 -0.467 0.000 2.330 84 D HA -0.269 4.610 4.640 0.397 0.000 0.228 84 D C 1.005 177.289 176.300 -0.027 0.000 1.136 84 D CA 2.019 55.998 54.000 -0.035 0.000 0.983 84 D CB 0.174 40.999 40.800 0.042 0.000 1.403 84 D HN 0.615 nan 8.370 nan 0.000 0.524 85 K N 0.527 120.906 120.400 -0.035 0.000 3.127 85 K HA 0.115 4.673 4.320 0.397 0.000 0.236 85 K C -0.012 176.562 176.600 -0.044 0.000 1.271 85 K CA 0.347 56.620 56.287 -0.023 0.000 1.224 85 K CB -0.986 31.509 32.500 -0.009 0.000 1.482 85 K HN 0.385 nan 8.250 nan 0.000 0.435 86 N N -0.665 117.994 118.700 -0.068 0.000 2.927 86 N HA -0.199 4.780 4.740 0.397 0.000 0.220 86 N C 0.234 175.694 175.510 -0.083 0.000 0.845 86 N CA 1.796 54.802 53.050 -0.073 0.000 1.089 86 N CB -1.587 36.872 38.487 -0.046 0.000 0.994 86 N HN 0.428 nan 8.380 nan 0.000 0.616 87 G N 1.766 110.522 108.800 -0.074 0.000 2.305 87 G HA2 0.241 4.439 3.960 0.397 0.000 0.281 87 G HA3 0.241 4.439 3.960 0.397 0.000 0.281 87 G C 0.360 175.204 174.900 -0.093 0.000 1.085 87 G CA 0.929 45.989 45.100 -0.066 0.000 1.211 87 G HN 1.010 nan 8.290 nan 0.000 0.421 88 K N 1.706 122.056 120.400 -0.082 0.000 2.402 88 K HA -0.247 4.312 4.320 0.397 0.000 0.294 88 K C -2.478 174.037 176.600 -0.141 0.000 1.526 88 K CA 0.328 56.563 56.287 -0.087 0.000 0.866 88 K CB -1.754 30.712 32.500 -0.058 0.000 0.934 88 K HN 0.364 nan 8.250 nan 0.000 0.920 89 P HA 0.082 nan 4.420 nan 0.000 0.288 89 P C -0.554 176.637 177.300 -0.182 0.000 1.291 89 P CA -0.251 62.754 63.100 -0.158 0.000 0.766 89 P CB 0.198 31.853 31.700 -0.076 0.000 1.242 90 H N 0.302 119.339 119.070 -0.056 0.000 2.548 90 H HA 0.173 4.970 4.556 0.401 0.000 0.331 90 H C 0.375 175.691 175.328 -0.021 0.000 1.093 90 H CA -0.007 56.018 56.048 -0.038 0.000 1.367 90 H CB 0.447 30.177 29.762 -0.053 0.000 1.455 90 H HN 0.225 nan 8.280 nan 0.000 0.519 91 K N 1.711 122.180 120.400 0.114 0.000 2.485 91 K HA 0.023 4.581 4.320 0.397 0.000 0.277 91 K C 0.318 176.960 176.600 0.071 0.000 0.990 91 K CA -0.147 56.180 56.287 0.067 0.000 0.994 91 K CB 1.089 33.619 32.500 0.050 0.000 0.906 91 K HN 0.265 nan 8.250 nan 0.000 0.488 92 V N 3.472 123.419 119.914 0.055 0.000 2.763 92 V HA 0.011 4.370 4.120 0.397 0.000 0.306 92 V C -0.221 175.898 176.094 0.042 0.000 1.059 92 V CA 0.412 62.749 62.300 0.061 0.000 1.138 92 V CB 0.277 32.134 31.823 0.057 0.000 0.940 92 V HN 0.676 nan 8.190 nan 0.000 0.489 93 R N 5.295 125.833 120.500 0.063 0.000 2.621 93 R HA 0.624 5.202 4.340 0.397 0.000 0.292 93 R C -0.966 175.276 176.300 -0.098 0.000 0.969 93 R CA -0.699 55.381 56.100 -0.034 0.000 0.887 93 R CB 1.822 32.126 30.300 0.007 0.000 1.180 93 R HN 0.749 nan 8.270 nan 0.000 0.450 94 L N 2.517 123.562 121.223 -0.298 0.000 2.421 94 L HA 0.470 5.048 4.340 0.397 0.000 0.263 94 L C -0.825 175.610 176.870 -0.725 0.000 1.122 94 L CA -0.437 54.223 54.840 -0.299 0.000 0.804 94 L CB 0.433 42.359 42.059 -0.222 0.000 1.150 94 L HN 0.527 nan 8.230 nan 0.000 0.457 95 Y N -0.563 119.660 120.300 -0.128 0.000 2.358 95 Y HA 0.188 5.000 4.550 0.436 0.000 0.324 95 Y C -0.061 175.756 175.900 -0.137 0.000 1.123 95 Y CA -0.681 57.331 58.100 -0.147 0.000 1.067 95 Y CB 1.932 40.339 38.460 -0.088 0.000 1.230 95 Y HN 0.458 nan 8.280 nan 0.000 0.429 96 S N 3.780 119.454 115.700 -0.043 0.000 2.562 96 S HA 0.347 5.055 4.470 0.397 0.000 0.281 96 S C 0.151 174.693 174.600 -0.097 0.000 1.333 96 S CA -0.432 57.722 58.200 -0.076 0.000 1.052 96 S CB 0.215 63.360 63.200 -0.092 0.000 0.884 96 S HN 0.431 nan 8.310 nan 0.000 0.506 97 I N 2.412 122.874 120.570 -0.179 0.000 2.452 97 I HA 0.110 4.519 4.170 0.397 0.000 0.287 97 I C 1.117 177.102 176.117 -0.219 0.000 1.079 97 I CA -0.221 60.910 61.300 -0.282 0.000 1.387 97 I CB 0.660 38.319 38.000 -0.569 0.000 1.404 97 I HN 0.782 nan 8.210 nan 0.000 0.522 98 A N 4.852 127.551 122.820 -0.201 0.000 2.251 98 A HA 0.133 4.691 4.320 0.397 0.000 0.209 98 A C 0.839 178.270 177.584 -0.255 0.000 1.187 98 A CA 0.054 51.987 52.037 -0.173 0.000 0.823 98 A CB -0.255 18.697 19.000 -0.080 0.000 0.846 98 A HN 0.714 nan 8.150 nan 0.000 0.486 99 S N -0.057 115.493 115.700 -0.249 0.000 2.578 99 S HA 0.620 5.329 4.470 0.397 0.000 0.301 99 S C 0.180 174.762 174.600 -0.029 0.000 1.091 99 S CA -0.009 58.035 58.200 -0.260 0.000 1.032 99 S CB 1.521 64.609 63.200 -0.186 0.000 1.064 99 S HN 0.602 nan 8.310 nan 0.000 0.508 100 S N 1.474 117.181 115.700 0.012 0.000 2.641 100 S HA 0.610 5.318 4.470 0.397 0.000 0.261 100 S C 1.551 176.312 174.600 0.269 0.000 1.257 100 S CA -0.394 57.919 58.200 0.188 0.000 0.983 100 S CB 0.060 63.390 63.200 0.217 0.000 0.990 100 S HN 1.300 nan 8.310 nan 0.000 0.572 101 A N 0.922 123.820 122.820 0.129 0.000 1.869 101 A HA -0.109 4.449 4.320 0.397 0.000 0.218 101 A C 2.155 179.634 177.584 -0.175 0.000 1.203 101 A CA 1.841 53.762 52.037 -0.193 0.000 0.638 101 A CB -1.211 17.710 19.000 -0.133 0.000 0.831 101 A HN 0.775 nan 8.150 nan 0.000 0.450 102 I N -0.845 119.734 120.570 0.014 0.000 2.335 102 I HA -0.024 4.384 4.170 0.397 0.000 0.251 102 I C 1.567 177.729 176.117 0.075 0.000 1.129 102 I CA 1.421 62.759 61.300 0.063 0.000 1.402 102 I CB -2.497 35.601 38.000 0.163 0.000 1.069 102 I HN 0.661 nan 8.210 nan 0.000 0.424 103 G N 0.955 109.806 108.800 0.084 0.000 2.746 103 G HA2 -0.201 3.997 3.960 0.397 0.000 0.685 103 G HA3 -0.201 3.997 3.960 0.397 0.000 0.685 103 G C 0.251 175.130 174.900 -0.035 0.000 1.350 103 G CA -0.052 45.077 45.100 0.048 0.000 0.837 103 G HN 0.153 nan 8.290 nan 0.000 0.564 104 D N -0.449 119.845 120.400 -0.178 0.000 2.218 104 D HA -0.028 4.851 4.640 0.397 0.000 0.204 104 D C 1.978 178.165 176.300 -0.188 0.000 0.976 104 D CA 1.476 55.274 54.000 -0.337 0.000 0.853 104 D CB -0.097 40.487 40.800 -0.360 0.000 0.939 104 D HN 0.344 nan 8.370 nan 0.000 0.481 105 F N -0.511 119.464 119.950 0.041 0.000 2.727 105 F HA 0.259 5.024 4.527 0.396 0.000 0.302 105 F C 1.936 177.781 175.800 0.075 0.000 1.097 105 F CA 0.110 58.148 58.000 0.064 0.000 1.330 105 F CB 0.418 39.444 39.000 0.043 0.000 1.084 105 F HN -0.020 nan 8.300 nan 0.000 0.578 106 G N 1.096 110.028 108.800 0.221 0.000 2.205 106 G HA2 -0.425 3.773 3.960 0.397 0.000 0.269 106 G HA3 -0.425 3.773 3.960 0.397 0.000 0.269 106 G C 0.679 175.656 174.900 0.128 0.000 0.977 106 G CA 0.995 46.200 45.100 0.175 0.000 0.652 106 G HN 0.524 nan 8.290 nan 0.000 0.539 107 D N -1.147 119.337 120.400 0.139 0.000 2.340 107 D HA 0.370 5.248 4.640 0.397 0.000 0.217 107 D C 1.268 177.593 176.300 0.042 0.000 1.081 107 D CA 0.630 54.678 54.000 0.080 0.000 0.842 107 D CB -0.245 40.598 40.800 0.073 0.000 0.934 107 D HN 0.449 nan 8.370 nan 0.000 0.511 108 S N -0.975 114.748 115.700 0.038 0.000 3.445 108 S HA -0.219 4.490 4.470 0.397 0.000 0.319 108 S C 0.730 175.319 174.600 -0.019 0.000 1.209 108 S CA 1.053 59.239 58.200 -0.023 0.000 0.934 108 S CB -1.203 61.968 63.200 -0.049 0.000 0.999 108 S HN 0.331 nan 8.310 nan 0.000 0.582 109 K N 1.196 121.612 120.400 0.025 0.000 2.478 109 K HA 0.265 4.824 4.320 0.397 0.000 0.205 109 K C 0.411 177.050 176.600 0.066 0.000 1.033 109 K CA 0.595 56.898 56.287 0.025 0.000 1.091 109 K CB 1.023 33.527 32.500 0.006 0.000 0.844 109 K HN 0.673 nan 8.250 nan 0.000 0.507 110 T N -3.968 110.651 114.554 0.109 0.000 2.883 110 T HA 0.654 5.242 4.350 0.397 0.000 0.301 110 T C -1.264 173.560 174.700 0.207 0.000 1.158 110 T CA -0.920 61.278 62.100 0.164 0.000 1.007 110 T CB 1.862 70.867 68.868 0.227 0.000 1.186 110 T HN -0.197 nan 8.240 nan 0.000 0.499 111 V N 1.092 121.115 119.914 0.180 0.000 2.686 111 V HA 0.737 5.095 4.120 0.397 0.000 0.306 111 V C -1.013 174.996 176.094 -0.141 0.000 1.065 111 V CA -0.275 62.102 62.300 0.128 0.000 0.894 111 V CB 2.172 34.104 31.823 0.182 0.000 1.004 111 V HN 1.223 nan 8.190 nan 0.000 0.424 112 S N 6.813 122.362 115.700 -0.251 0.000 2.568 112 S HA 0.839 5.548 4.470 0.397 0.000 0.302 112 S C -0.909 173.420 174.600 -0.451 0.000 1.082 112 S CA -0.625 57.298 58.200 -0.461 0.000 1.009 112 S CB 1.706 64.635 63.200 -0.452 0.000 1.069 112 S HN 0.666 nan 8.310 nan 0.000 0.500 113 L N 0.865 121.765 121.223 -0.540 0.000 2.371 113 L HA 0.602 5.180 4.340 0.397 0.000 0.262 113 L C -0.914 175.829 176.870 -0.212 0.000 1.006 113 L CA -0.788 53.858 54.840 -0.323 0.000 0.818 113 L CB 1.953 43.819 42.059 -0.323 0.000 1.354 113 L HN 0.692 nan 8.230 nan 0.000 0.415 114 C N 3.209 122.507 119.300 -0.003 0.000 2.258 114 C HA 0.701 5.400 4.460 0.397 0.000 0.321 114 C C -0.164 174.908 174.990 0.136 0.000 1.168 114 C CA -0.349 58.755 59.018 0.144 0.000 1.531 114 C CB -0.169 27.746 27.740 0.291 0.000 2.095 114 C HN 0.499 nan 8.230 nan 0.000 0.449 115 V N 6.239 126.222 119.914 0.115 0.000 2.417 115 V HA 0.447 4.805 4.120 0.397 0.000 0.291 115 V C -0.130 176.083 176.094 0.198 0.000 1.024 115 V CA -0.568 61.810 62.300 0.129 0.000 0.861 115 V CB 1.704 33.508 31.823 -0.031 0.000 0.985 115 V HN 0.767 nan 8.190 nan 0.000 0.436 116 K N 4.435 124.958 120.400 0.206 0.000 2.234 116 K HA 0.352 4.910 4.320 0.397 0.000 0.277 116 K C 0.041 176.749 176.600 0.180 0.000 1.038 116 K CA -0.346 56.062 56.287 0.200 0.000 0.888 116 K CB 0.717 33.330 32.500 0.188 0.000 1.091 116 K HN 0.648 nan 8.250 nan 0.000 0.467 117 R N 5.623 126.232 120.500 0.182 0.000 2.343 117 R HA 0.112 4.691 4.340 0.397 0.000 0.326 117 R C -0.627 175.755 176.300 0.136 0.000 1.055 117 R CA -0.231 55.944 56.100 0.124 0.000 0.961 117 R CB 0.147 30.518 30.300 0.117 0.000 0.978 117 R HN 0.708 nan 8.270 nan 0.000 0.443 118 L N 7.519 128.825 121.223 0.138 0.000 2.342 118 L HA 0.267 4.846 4.340 0.397 0.000 0.285 118 L C -0.708 176.288 176.870 0.211 0.000 1.095 118 L CA 0.000 54.943 54.840 0.172 0.000 0.843 118 L CB 0.352 42.511 42.059 0.166 0.000 1.201 118 L HN 0.683 nan 8.230 nan 0.000 0.445 119 I N 6.386 127.083 120.570 0.212 0.000 2.468 119 I HA 0.294 4.702 4.170 0.397 0.000 0.284 119 I C -1.024 175.228 176.117 0.225 0.000 1.038 119 I CA -0.665 60.737 61.300 0.169 0.000 1.083 119 I CB 1.427 39.483 38.000 0.092 0.000 1.223 119 I HN 0.486 nan 8.210 nan 0.000 0.443 120 Y N 2.864 123.188 120.300 0.040 0.000 2.638 120 Y HA 0.680 5.491 4.550 0.436 0.000 0.339 120 Y C -0.735 175.184 175.900 0.032 0.000 1.084 120 Y CA -1.363 56.759 58.100 0.038 0.000 1.068 120 Y CB 1.042 39.526 38.460 0.040 0.000 1.294 120 Y HN 0.197 nan 8.280 nan 0.000 0.480 121 T N 3.583 118.163 114.554 0.044 0.000 2.767 121 T HA 0.305 4.893 4.350 0.397 0.000 0.284 121 T C -0.265 174.471 174.700 0.061 0.000 0.973 121 T CA -0.783 61.293 62.100 -0.041 0.000 0.996 121 T CB 0.106 68.989 68.868 0.026 0.000 0.927 121 T HN 0.792 nan 8.240 nan 0.000 0.456 122 N N 2.184 120.861 118.700 -0.039 0.000 2.364 122 N HA 0.166 5.145 4.740 0.397 0.000 0.264 122 N C 0.528 176.081 175.510 0.072 0.000 1.263 122 N CA -0.588 52.517 53.050 0.092 0.000 0.959 122 N CB 0.324 38.837 38.487 0.043 0.000 1.204 122 N HN 0.250 nan 8.380 nan 0.000 0.550 123 D N -0.389 120.059 120.400 0.079 0.000 2.149 123 D HA -0.120 4.758 4.640 0.397 0.000 0.198 123 D C 1.205 177.526 176.300 0.034 0.000 0.990 123 D CA 1.829 55.862 54.000 0.054 0.000 0.839 123 D CB -0.630 40.200 40.800 0.051 0.000 0.948 123 D HN 0.737 nan 8.370 nan 0.000 0.460 124 A N -0.189 122.647 122.820 0.026 0.000 2.258 124 A HA 0.339 4.898 4.320 0.397 0.000 0.206 124 A C 1.886 179.473 177.584 0.005 0.000 1.222 124 A CA 1.145 53.190 52.037 0.013 0.000 0.822 124 A CB -0.705 18.300 19.000 0.009 0.000 0.804 124 A HN 0.273 nan 8.150 nan 0.000 0.483 125 G N -0.161 108.644 108.800 0.007 0.000 2.220 125 G HA2 -0.348 3.851 3.960 0.397 0.000 0.269 125 G HA3 -0.348 3.851 3.960 0.397 0.000 0.269 125 G C 0.076 174.966 174.900 -0.016 0.000 0.977 125 G CA 0.649 45.750 45.100 0.001 0.000 0.634 125 G HN 0.962 nan 8.290 nan 0.000 0.539 126 E N 0.861 121.043 120.200 -0.031 0.000 2.313 126 E HA 0.597 5.185 4.350 0.397 0.000 0.272 126 E C 0.257 176.799 176.600 -0.096 0.000 1.038 126 E CA -1.179 55.191 56.400 -0.050 0.000 0.863 126 E CB 1.328 31.002 29.700 -0.045 0.000 1.060 126 E HN 0.114 nan 8.360 nan 0.000 0.402 127 I N 2.646 123.161 120.570 -0.092 0.000 2.556 127 I HA 0.075 4.484 4.170 0.397 0.000 0.284 127 I C 0.397 176.403 176.117 -0.185 0.000 1.114 127 I CA -0.312 60.910 61.300 -0.130 0.000 1.418 127 I CB 0.260 38.217 38.000 -0.072 0.000 1.394 127 I HN 0.486 nan 8.210 nan 0.000 0.552 128 V N 3.969 123.684 119.914 -0.331 0.000 3.078 128 V HA 0.657 5.016 4.120 0.397 0.000 0.311 128 V C -0.555 175.378 176.094 -0.269 0.000 1.138 128 V CA -1.152 60.948 62.300 -0.333 0.000 1.007 128 V CB 2.401 33.956 31.823 -0.448 0.000 1.045 128 V HN 0.647 nan 8.190 nan 0.000 0.432 129 K N 1.497 121.840 120.400 -0.094 0.000 2.221 129 K HA 0.683 5.241 4.320 0.397 0.000 0.258 129 K C 0.236 176.899 176.600 0.105 0.000 0.944 129 K CA -0.325 55.974 56.287 0.021 0.000 0.823 129 K CB 2.165 34.670 32.500 0.009 0.000 1.113 129 K HN 1.167 nan 8.250 nan 0.000 0.431 130 G N 1.026 109.929 108.800 0.172 0.000 2.398 130 G HA2 0.110 4.308 3.960 0.397 0.000 0.246 130 G HA3 0.110 4.308 3.960 0.397 0.000 0.246 130 G C 0.982 175.926 174.900 0.073 0.000 1.289 130 G CA -0.565 44.632 45.100 0.161 0.000 0.869 130 G HN 0.374 nan 8.290 nan 0.000 0.543 131 V N 2.078 122.005 119.914 0.022 0.000 2.270 131 V HA -0.190 4.169 4.120 0.397 0.000 0.245 131 V C 2.856 178.923 176.094 -0.045 0.000 1.043 131 V CA 1.973 64.221 62.300 -0.086 0.000 1.014 131 V CB -0.755 30.891 31.823 -0.296 0.000 0.645 131 V HN 0.875 nan 8.190 nan 0.000 0.447 132 C N 0.894 120.201 119.300 0.012 0.000 2.466 132 C HA -0.083 4.616 4.460 0.397 0.000 0.278 132 C C 3.355 178.435 174.990 0.149 0.000 1.288 132 C CA 1.285 60.381 59.018 0.130 0.000 1.722 132 C CB -0.955 26.910 27.740 0.208 0.000 2.017 132 C HN 0.755 nan 8.230 nan 0.000 0.488 133 S N 0.345 116.132 115.700 0.145 0.000 2.423 133 S HA -0.096 4.612 4.470 0.397 0.000 0.231 133 S C 1.566 176.148 174.600 -0.029 0.000 1.014 133 S CA 1.365 59.610 58.200 0.075 0.000 0.965 133 S CB -0.653 62.639 63.200 0.154 0.000 0.785 133 S HN 0.718 nan 8.310 nan 0.000 0.495 134 N N 0.293 118.991 118.700 -0.002 0.000 2.415 134 N HA 0.119 5.097 4.740 0.397 0.000 0.176 134 N C 1.159 176.619 175.510 -0.084 0.000 1.042 134 N CA 0.624 53.638 53.050 -0.060 0.000 0.902 134 N CB -0.201 38.277 38.487 -0.015 0.000 0.986 134 N HN 0.561 nan 8.380 nan 0.000 0.447 135 F N 1.529 121.399 119.950 -0.133 0.000 2.293 135 F HA 0.118 4.879 4.527 0.390 0.000 0.297 135 F C 1.818 177.522 175.800 -0.161 0.000 1.089 135 F CA 0.626 58.544 58.000 -0.138 0.000 1.377 135 F CB -0.202 38.724 39.000 -0.124 0.000 1.051 135 F HN -0.132 nan 8.300 nan 0.000 0.511 136 L N -0.775 120.152 121.223 -0.494 0.000 2.068 136 L HA -0.155 4.423 4.340 0.397 0.000 0.204 136 L C 2.358 178.929 176.870 -0.500 0.000 1.076 136 L CA 0.968 55.483 54.840 -0.543 0.000 0.753 136 L CB -0.881 40.965 42.059 -0.356 0.000 0.910 136 L HN 0.117 nan 8.230 nan 0.000 0.439 137 C N -0.200 118.790 119.300 -0.516 0.000 2.491 137 C HA -0.066 4.632 4.460 0.397 0.000 0.277 137 C C 1.615 175.991 174.990 -1.022 0.000 1.455 137 C CA 0.288 58.765 59.018 -0.901 0.000 1.758 137 C CB -1.040 26.145 27.740 -0.926 0.000 1.745 137 C HN 0.463 nan 8.230 nan 0.000 0.558 138 D N 0.012 120.033 120.400 -0.631 0.000 2.369 138 D HA 0.213 5.091 4.640 0.397 0.000 0.211 138 D C 0.584 176.649 176.300 -0.391 0.000 1.077 138 D CA 0.079 53.797 54.000 -0.470 0.000 0.842 138 D CB 0.053 40.678 40.800 -0.293 0.000 0.947 138 D HN 0.410 nan 8.370 nan 0.000 0.509 139 L N 1.439 122.392 121.223 -0.449 0.000 2.483 139 L HA 0.026 4.604 4.340 0.397 0.000 0.276 139 L C 0.628 177.397 176.870 -0.169 0.000 1.213 139 L CA 0.283 54.925 54.840 -0.330 0.000 0.843 139 L CB 0.451 42.326 42.059 -0.307 0.000 1.107 139 L HN -0.173 nan 8.230 nan 0.000 0.487 140 Q N 2.576 122.314 119.800 -0.104 0.000 2.377 140 Q HA 0.444 5.023 4.340 0.397 0.000 0.271 140 Q C -2.394 173.600 176.000 -0.010 0.000 1.077 140 Q CA -2.403 53.378 55.803 -0.036 0.000 0.820 140 Q CB 1.417 30.138 28.738 -0.029 0.000 1.347 140 Q HN 0.267 nan 8.270 nan 0.000 0.444 141 P HA 0.109 nan 4.420 nan 0.000 0.263 141 P C 0.582 177.886 177.300 0.008 0.000 1.195 141 P CA 1.070 64.189 63.100 0.032 0.000 0.762 141 P CB 0.370 32.099 31.700 0.048 0.000 0.799 142 G N 2.729 111.526 108.800 -0.004 0.000 2.612 142 G HA2 -0.162 4.037 3.960 0.397 0.000 0.200 142 G HA3 -0.162 4.037 3.960 0.397 0.000 0.200 142 G C -0.115 174.762 174.900 -0.040 0.000 1.053 142 G CA -0.495 44.594 45.100 -0.019 0.000 0.707 142 G HN 0.479 nan 8.290 nan 0.000 0.497 143 D N 2.537 122.909 120.400 -0.047 0.000 2.443 143 D HA 0.326 5.204 4.640 0.397 0.000 0.234 143 D C 0.740 176.979 176.300 -0.102 0.000 1.172 143 D CA 0.522 54.485 54.000 -0.062 0.000 0.878 143 D CB 0.361 41.115 40.800 -0.076 0.000 1.204 143 D HN 0.661 nan 8.370 nan 0.000 0.453 144 N N -0.265 118.380 118.700 -0.091 0.000 2.466 144 N HA 0.462 5.440 4.740 0.397 0.000 0.294 144 N C -1.081 174.339 175.510 -0.150 0.000 1.129 144 N CA -0.667 52.295 53.050 -0.146 0.000 0.931 144 N CB 1.526 39.937 38.487 -0.127 0.000 1.193 144 N HN 0.070 nan 8.380 nan 0.000 0.500 145 V N 0.561 120.311 119.914 -0.274 0.000 2.638 145 V HA 0.241 4.599 4.120 0.397 0.000 0.306 145 V C -0.309 175.653 176.094 -0.220 0.000 1.052 145 V CA -0.857 61.280 62.300 -0.270 0.000 0.885 145 V CB 1.734 33.118 31.823 -0.730 0.000 0.999 145 V HN 0.601 nan 8.190 nan 0.000 0.424 146 Q N 4.312 124.044 119.800 -0.113 0.000 2.423 146 Q HA 0.416 4.994 4.340 0.397 0.000 0.235 146 Q C -0.795 175.181 176.000 -0.040 0.000 1.100 146 Q CA -0.261 55.486 55.803 -0.095 0.000 0.908 146 Q CB 0.777 29.473 28.738 -0.070 0.000 1.312 146 Q HN 0.489 nan 8.270 nan 0.000 0.497 147 I N 3.161 123.701 120.570 -0.050 0.000 2.325 147 I HA 0.158 4.566 4.170 0.397 0.000 0.291 147 I C 1.029 177.175 176.117 0.047 0.000 1.019 147 I CA -0.008 61.309 61.300 0.027 0.000 1.302 147 I CB 0.627 38.676 38.000 0.083 0.000 1.401 147 I HN 0.519 nan 8.210 nan 0.000 0.485 148 T N 2.084 116.701 114.554 0.105 0.000 2.889 148 T HA 0.882 5.470 4.350 0.397 0.000 0.278 148 T C 0.420 175.223 174.700 0.171 0.000 0.995 148 T CA -0.008 62.192 62.100 0.166 0.000 0.966 148 T CB 1.931 70.880 68.868 0.136 0.000 1.237 148 T HN 1.079 nan 8.240 nan 0.000 0.591 149 G N 0.811 109.724 108.800 0.188 0.000 2.545 149 G HA2 0.009 4.207 3.960 0.397 0.000 0.216 149 G HA3 0.009 4.207 3.960 0.397 0.000 0.216 149 G C -3.043 171.976 174.900 0.199 0.000 1.314 149 G CA -0.570 44.623 45.100 0.155 0.000 0.906 149 G HN 0.866 nan 8.290 nan 0.000 0.563 150 P HA 0.510 nan 4.420 nan 0.000 0.273 150 P C -0.340 177.014 177.300 0.090 0.000 1.250 150 P CA -0.126 63.046 63.100 0.120 0.000 0.793 150 P CB 1.304 33.092 31.700 0.146 0.000 1.011 151 V N -0.678 119.276 119.914 0.067 0.000 3.048 151 V HA 0.784 5.142 4.120 0.397 0.000 0.303 151 V C -0.875 175.248 176.094 0.048 0.000 1.214 151 V CA 0.307 62.639 62.300 0.054 0.000 0.984 151 V CB 1.386 33.237 31.823 0.046 0.000 1.054 151 V HN 0.935 nan 8.190 nan 0.000 0.430 152 G N 4.392 113.222 108.800 0.050 0.000 3.039 152 G HA2 -0.092 4.106 3.960 0.397 0.000 0.686 152 G HA3 -0.092 4.106 3.960 0.397 0.000 0.686 152 G C -0.503 174.439 174.900 0.070 0.000 1.066 152 G CA 0.106 45.241 45.100 0.057 0.000 0.774 152 G HN 1.042 nan 8.290 nan 0.000 0.591 153 K N 0.722 121.168 120.400 0.077 0.000 2.483 153 K HA 0.187 4.745 4.320 0.397 0.000 0.206 153 K C 1.469 178.137 176.600 0.113 0.000 1.086 153 K CA 0.278 56.616 56.287 0.085 0.000 1.052 153 K CB 1.029 33.569 32.500 0.066 0.000 0.904 153 K HN 0.440 nan 8.250 nan 0.000 0.557 154 E N 0.962 121.235 120.200 0.121 0.000 2.076 154 E HA -0.011 4.577 4.350 0.397 0.000 0.190 154 E C 1.204 177.946 176.600 0.237 0.000 0.979 154 E CA 1.268 57.755 56.400 0.145 0.000 0.807 154 E CB 0.279 30.049 29.700 0.117 0.000 0.761 154 E HN 0.011 nan 8.360 nan 0.000 0.454 155 M N 1.010 120.771 119.600 0.268 0.000 2.571 155 M HA 0.230 4.948 4.480 0.397 0.000 0.235 155 M C -0.233 176.369 176.300 0.503 0.000 1.216 155 M CA -0.101 55.465 55.300 0.443 0.000 0.979 155 M CB -0.651 32.103 32.600 0.257 0.000 1.616 155 M HN 0.054 nan 8.290 nan 0.000 0.469 156 L N 0.812 122.241 121.223 0.343 0.000 2.461 156 L HA 0.139 4.718 4.340 0.397 0.000 0.272 156 L C 0.796 177.731 176.870 0.109 0.000 1.197 156 L CA 0.081 55.024 54.840 0.171 0.000 0.836 156 L CB 0.402 42.519 42.059 0.098 0.000 1.105 156 L HN 0.227 nan 8.230 nan 0.000 0.477 157 M N 4.328 123.746 119.600 -0.303 0.000 2.243 157 M HA 0.203 4.922 4.480 0.397 0.000 0.341 157 M C -2.037 174.106 176.300 -0.262 0.000 1.130 157 M CA -1.508 53.453 55.300 -0.565 0.000 1.162 157 M CB 0.396 32.423 32.600 -0.956 0.000 1.497 157 M HN 0.293 nan 8.290 nan 0.000 0.456 158 P HA 0.084 nan 4.420 nan 0.000 0.272 158 P C -0.585 176.577 177.300 -0.231 0.000 1.230 158 P CA 0.007 62.866 63.100 -0.402 0.000 0.788 158 P CB 0.838 31.914 31.700 -1.039 0.000 0.949 159 K N -0.155 120.158 120.400 -0.145 0.000 2.137 159 K HA -0.034 4.524 4.320 0.397 0.000 0.202 159 K C 0.685 177.316 176.600 0.052 0.000 1.052 159 K CA 0.523 56.794 56.287 -0.027 0.000 0.961 159 K CB -0.299 32.199 32.500 -0.003 0.000 0.741 159 K HN 0.488 nan 8.250 nan 0.000 0.452 160 D N 2.219 122.627 120.400 0.014 0.000 2.502 160 D HA -0.052 4.826 4.640 0.397 0.000 0.249 160 D C -1.690 174.679 176.300 0.114 0.000 1.188 160 D CA -1.263 52.777 54.000 0.066 0.000 0.890 160 D CB 1.021 41.886 40.800 0.107 0.000 1.140 160 D HN 0.065 nan 8.370 nan 0.000 0.505 161 P HA 0.009 nan 4.420 nan 0.000 0.249 161 P C 0.263 177.478 177.300 -0.142 0.000 1.229 161 P CA 0.220 63.273 63.100 -0.077 0.000 0.788 161 P CB 0.450 31.938 31.700 -0.354 0.000 1.072 162 N N -0.291 118.368 118.700 -0.067 0.000 2.238 162 N HA 0.184 5.162 4.740 0.397 0.000 0.235 162 N C 0.052 175.570 175.510 0.014 0.000 1.209 162 N CA -0.153 52.810 53.050 -0.146 0.000 0.879 162 N CB 0.913 39.343 38.487 -0.095 0.000 1.136 162 N HN 0.022 nan 8.380 nan 0.000 0.517 163 A N 0.171 123.109 122.820 0.197 0.000 2.313 163 A HA 0.397 4.955 4.320 0.397 0.000 0.261 163 A C 0.204 178.037 177.584 0.414 0.000 1.090 163 A CA 0.293 52.539 52.037 0.348 0.000 0.807 163 A CB 0.332 19.553 19.000 0.369 0.000 1.055 163 A HN 0.136 nan 8.150 nan 0.000 0.492 164 T N 2.129 116.927 114.554 0.407 0.000 2.738 164 T HA 0.462 5.051 4.350 0.397 0.000 0.298 164 T C -0.189 174.780 174.700 0.449 0.000 0.962 164 T CA 0.274 62.601 62.100 0.379 0.000 0.972 164 T CB -0.308 68.725 68.868 0.275 0.000 0.928 164 T HN 0.382 nan 8.240 nan 0.000 0.474 165 I N 4.970 125.809 120.570 0.449 0.000 2.306 165 I HA 0.337 4.745 4.170 0.397 0.000 0.288 165 I C -0.183 176.118 176.117 0.308 0.000 1.036 165 I CA -0.825 60.715 61.300 0.399 0.000 1.221 165 I CB 0.853 39.017 38.000 0.273 0.000 1.385 165 I HN 0.336 nan 8.210 nan 0.000 0.472 166 I N 7.254 127.982 120.570 0.262 0.000 2.325 166 I HA 0.327 4.735 4.170 0.397 0.000 0.291 166 I C 0.003 176.091 176.117 -0.049 0.000 1.019 166 I CA -0.259 61.113 61.300 0.121 0.000 1.302 166 I CB 1.007 39.030 38.000 0.039 0.000 1.401 166 I HN 0.554 nan 8.210 nan 0.000 0.485 167 M N 7.783 127.245 119.600 -0.230 0.000 2.125 167 M HA 0.480 5.198 4.480 0.397 0.000 0.321 167 M C -0.805 175.156 176.300 -0.565 0.000 0.983 167 M CA -0.326 54.521 55.300 -0.754 0.000 0.934 167 M CB 1.761 33.580 32.600 -1.302 0.000 1.542 167 M HN 0.282 nan 8.290 nan 0.000 0.424 168 L N 3.343 124.310 121.223 -0.427 0.000 2.280 168 L HA 0.931 5.510 4.340 0.397 0.000 0.287 168 L C -0.202 176.726 176.870 0.097 0.000 1.023 168 L CA -0.559 54.200 54.840 -0.136 0.000 0.819 168 L CB 1.253 43.214 42.059 -0.164 0.000 1.212 168 L HN 0.814 nan 8.230 nan 0.000 0.420 169 A N 2.021 124.943 122.820 0.170 0.000 2.539 169 A HA 0.931 5.490 4.320 0.397 0.000 0.296 169 A C -0.526 177.173 177.584 0.193 0.000 1.073 169 A CA -0.545 51.663 52.037 0.285 0.000 0.700 169 A CB 2.090 21.382 19.000 0.487 0.000 1.296 169 A HN 0.601 nan 8.150 nan 0.000 0.405 170 T N -0.823 113.823 114.554 0.154 0.000 2.886 170 T HA 0.712 5.301 4.350 0.397 0.000 0.292 170 T C 0.693 175.470 174.700 0.128 0.000 1.012 170 T CA 0.211 62.388 62.100 0.129 0.000 0.982 170 T CB 1.025 69.941 68.868 0.080 0.000 1.018 170 T HN 2.629 nan 8.240 nan 0.000 0.451 171 G N 2.893 111.780 108.800 0.147 0.000 2.594 171 G HA2 -0.373 3.825 3.960 0.397 0.000 0.297 171 G HA3 -0.373 3.825 3.960 0.397 0.000 0.297 171 G C 1.180 176.192 174.900 0.186 0.000 1.273 171 G CA 1.367 46.557 45.100 0.149 0.000 0.974 171 G HN 2.035 nan 8.290 nan 0.000 0.552 172 T N -0.876 113.798 114.554 0.201 0.000 3.052 172 T HA 0.167 4.755 4.350 0.397 0.000 0.270 172 T C 2.357 177.195 174.700 0.230 0.000 1.147 172 T CA 1.567 63.808 62.100 0.235 0.000 1.089 172 T CB -0.605 68.418 68.868 0.258 0.000 0.875 172 T HN 1.848 nan 8.240 nan 0.000 0.541 173 G N 1.150 110.067 108.800 0.196 0.000 2.527 173 G HA2 -0.086 4.113 3.960 0.397 0.000 0.219 173 G HA3 -0.086 4.113 3.960 0.397 0.000 0.219 173 G C 1.211 176.147 174.900 0.060 0.000 1.117 173 G CA 0.449 45.621 45.100 0.120 0.000 0.759 173 G HN 0.558 nan 8.290 nan 0.000 0.556 174 I N 1.234 121.925 120.570 0.201 0.000 2.830 174 I HA 0.147 4.555 4.170 0.397 0.000 0.263 174 I C 2.750 178.955 176.117 0.147 0.000 1.230 174 I CA 0.379 61.861 61.300 0.303 0.000 1.480 174 I CB -0.290 38.009 38.000 0.499 0.000 1.095 174 I HN 0.177 nan 8.210 nan 0.000 0.455 175 A N 2.425 125.286 122.820 0.069 0.000 1.852 175 A HA -0.199 4.359 4.320 0.397 0.000 0.217 175 A C 0.191 177.671 177.584 -0.175 0.000 1.215 175 A CA 2.536 54.569 52.037 -0.007 0.000 0.641 175 A CB -2.456 16.545 19.000 0.002 0.000 0.838 175 A HN 0.422 nan 8.150 nan 0.000 0.450 176 P HA -0.166 nan 4.420 nan 0.000 0.216 176 P C 1.093 178.103 177.300 -0.483 0.000 1.150 176 P CA 1.353 64.173 63.100 -0.467 0.000 0.837 176 P CB -0.321 30.975 31.700 -0.674 0.000 0.786 177 F N 0.480 120.267 119.950 -0.271 0.000 2.325 177 F HA 0.040 4.809 4.527 0.403 0.000 0.299 177 F C 2.836 178.672 175.800 0.060 0.000 1.090 177 F CA 0.398 58.243 58.000 -0.258 0.000 1.392 177 F CB -1.485 37.408 39.000 -0.179 0.000 1.053 177 F HN -0.115 nan 8.300 nan 0.000 0.521 178 R N 0.120 120.760 120.500 0.233 0.000 2.148 178 R HA -0.087 4.491 4.340 0.397 0.000 0.223 178 R C 2.014 178.452 176.300 0.229 0.000 1.088 178 R CA 1.349 57.600 56.100 0.252 0.000 0.985 178 R CB -0.149 30.078 30.300 -0.121 0.000 0.880 178 R HN 0.157 nan 8.270 nan 0.000 0.451 179 S N 0.292 116.070 115.700 0.130 0.000 2.371 179 S HA -0.050 4.658 4.470 0.397 0.000 0.224 179 S C 1.441 176.219 174.600 0.297 0.000 1.029 179 S CA 0.855 59.154 58.200 0.165 0.000 0.978 179 S CB -0.269 63.005 63.200 0.123 0.000 0.833 179 S HN 0.202 nan 8.310 nan 0.000 0.466 180 F N 2.066 122.024 119.950 0.015 0.000 2.069 180 F HA -0.026 4.743 4.527 0.404 0.000 0.298 180 F C 2.069 177.812 175.800 -0.095 0.000 1.113 180 F CA 0.621 58.576 58.000 -0.076 0.000 1.214 180 F CB -1.044 37.921 39.000 -0.058 0.000 0.978 180 F HN 0.118 nan 8.300 nan 0.000 0.474 181 L N -2.541 118.822 121.223 0.234 0.000 2.131 181 L HA -0.229 4.349 4.340 0.397 0.000 0.210 181 L C 2.300 179.161 176.870 -0.015 0.000 1.092 181 L CA 0.991 55.871 54.840 0.067 0.000 0.759 181 L CB -0.711 41.430 42.059 0.136 0.000 0.903 181 L HN 0.194 nan 8.230 nan 0.000 0.435 182 W N 0.805 122.074 121.300 -0.052 0.000 2.355 182 W HA -0.190 4.709 4.660 0.399 0.000 0.309 182 W C 2.809 179.335 176.519 0.013 0.000 1.206 182 W CA 1.536 58.888 57.345 0.011 0.000 1.284 182 W CB -0.186 29.326 29.460 0.085 0.000 1.145 182 W HN 0.012 nan 8.180 nan 0.000 0.502 183 K N -0.222 120.271 120.400 0.155 0.000 2.097 183 K HA -0.194 4.364 4.320 0.397 0.000 0.206 183 K C 1.945 178.464 176.600 -0.135 0.000 1.049 183 K CA 1.728 57.998 56.287 -0.028 0.000 0.933 183 K CB -0.380 31.987 32.500 -0.223 0.000 0.717 183 K HN 0.103 nan 8.250 nan 0.000 0.442 184 M N -0.759 118.669 119.600 -0.287 0.000 2.132 184 M HA -0.092 4.627 4.480 0.397 0.000 0.263 184 M C 0.912 176.723 176.300 -0.816 0.000 1.065 184 M CA 1.592 56.529 55.300 -0.606 0.000 1.122 184 M CB 0.081 32.020 32.600 -1.101 0.000 1.365 184 M HN 0.100 nan 8.290 nan 0.000 0.411 185 F N -3.169 116.696 119.950 -0.141 0.000 2.767 185 F HA 0.222 4.986 4.527 0.395 0.000 0.323 185 F C 0.820 176.618 175.800 -0.003 0.000 1.091 185 F CA -0.251 57.658 58.000 -0.151 0.000 1.192 185 F CB 0.494 39.269 39.000 -0.374 0.000 1.056 185 F HN -0.080 nan 8.300 nan 0.000 0.571 186 F N 0.953 120.862 119.950 -0.068 0.000 2.683 186 F HA 0.373 5.138 4.527 0.397 0.000 0.306 186 F C 0.078 175.845 175.800 -0.054 0.000 1.102 186 F CA -0.620 57.266 58.000 -0.190 0.000 1.244 186 F CB -0.249 38.379 39.000 -0.619 0.000 1.029 186 F HN -0.094 nan 8.300 nan 0.000 0.545 187 E N -0.082 120.258 120.200 0.233 0.000 2.366 187 E HA 0.274 4.862 4.350 0.397 0.000 0.278 187 E C -0.957 175.809 176.600 0.277 0.000 0.923 187 E CA -0.943 55.610 56.400 0.256 0.000 0.761 187 E CB 2.958 32.904 29.700 0.410 0.000 1.231 187 E HN -0.109 nan 8.360 nan 0.000 0.443 188 K N 1.989 122.471 120.400 0.138 0.000 2.227 188 K HA 0.362 4.920 4.320 0.397 0.000 0.280 188 K C -1.392 175.181 176.600 -0.046 0.000 1.041 188 K CA -0.336 56.001 56.287 0.084 0.000 0.905 188 K CB 0.527 33.033 32.500 0.010 0.000 1.068 188 K HN 0.500 nan 8.250 nan 0.000 0.470 189 H N 1.952 121.063 119.070 0.068 0.000 2.856 189 H HA 0.132 4.926 4.556 0.398 0.000 0.355 189 H C -0.422 174.945 175.328 0.064 0.000 1.079 189 H CA -0.652 55.442 56.048 0.077 0.000 1.240 189 H CB 1.932 31.771 29.762 0.130 0.000 1.701 189 H HN 0.672 nan 8.280 nan 0.000 0.527 190 D N 1.085 121.555 120.400 0.118 0.000 2.117 190 D HA -0.139 4.739 4.640 0.397 0.000 0.198 190 D C 0.982 177.338 176.300 0.094 0.000 0.982 190 D CA 1.462 55.508 54.000 0.077 0.000 0.828 190 D CB 0.021 40.847 40.800 0.042 0.000 0.967 190 D HN 0.734 nan 8.370 nan 0.000 0.464 191 D N -1.994 118.488 120.400 0.137 0.000 2.340 191 D HA -0.045 4.834 4.640 0.397 0.000 0.217 191 D C -0.383 176.036 176.300 0.199 0.000 1.081 191 D CA -0.326 53.752 54.000 0.129 0.000 0.842 191 D CB -0.357 40.510 40.800 0.111 0.000 0.934 191 D HN 0.148 nan 8.370 nan 0.000 0.511 192 Y N 0.991 121.326 120.300 0.058 0.000 2.445 192 Y HA 0.320 5.109 4.550 0.398 0.000 0.332 192 Y C -1.090 174.831 175.900 0.035 0.000 1.037 192 Y CA -1.109 57.000 58.100 0.014 0.000 1.296 192 Y CB 1.179 39.588 38.460 -0.084 0.000 1.099 192 Y HN -0.296 nan 8.280 nan 0.000 0.496 193 K N 6.936 127.143 120.400 -0.321 0.000 2.484 193 K HA 0.166 4.724 4.320 0.397 0.000 0.226 193 K C -0.933 175.424 176.600 -0.405 0.000 1.031 193 K CA -0.617 55.527 56.287 -0.238 0.000 1.026 193 K CB 0.668 33.092 32.500 -0.126 0.000 1.412 193 K HN 0.567 nan 8.250 nan 0.000 0.492 194 F N 2.710 122.263 119.950 -0.662 0.000 2.541 194 F HA 0.003 4.770 4.527 0.400 0.000 0.378 194 F C 0.828 176.482 175.800 -0.244 0.000 1.068 194 F CA 0.465 58.126 58.000 -0.567 0.000 1.199 194 F CB 0.211 38.912 39.000 -0.497 0.000 1.091 194 F HN 0.498 nan 8.300 nan 0.000 0.555 195 N N 3.646 121.804 118.700 -0.902 0.000 2.377 195 N HA 0.219 5.197 4.740 0.397 0.000 0.259 195 N C 0.462 175.560 175.510 -0.686 0.000 1.332 195 N CA -0.022 52.661 53.050 -0.611 0.000 0.877 195 N CB 0.112 38.414 38.487 -0.309 0.000 1.299 195 N HN 0.805 nan 8.380 nan 0.000 0.501 196 G N 0.558 108.567 108.800 -1.317 0.000 2.882 196 G HA2 0.416 4.614 3.960 0.397 0.000 0.164 196 G HA3 0.416 4.614 3.960 0.397 0.000 0.164 196 G C -0.921 173.815 174.900 -0.273 0.000 1.429 196 G CA -0.251 44.471 45.100 -0.630 0.000 1.059 196 G HN 0.127 nan 8.290 nan 0.000 0.581 197 L N 0.425 121.765 121.223 0.194 0.000 2.376 197 L HA 0.730 5.309 4.340 0.397 0.000 0.275 197 L C 0.091 177.303 176.870 0.571 0.000 0.987 197 L CA -0.543 54.495 54.840 0.330 0.000 0.828 197 L CB 1.481 43.631 42.059 0.151 0.000 1.249 197 L HN 0.551 nan 8.230 nan 0.000 0.409 198 G N 4.067 113.250 108.800 0.639 0.000 2.428 198 G HA2 0.366 4.564 3.960 0.397 0.000 0.320 198 G HA3 0.366 4.564 3.960 0.397 0.000 0.320 198 G C -1.833 173.298 174.900 0.384 0.000 1.098 198 G CA -0.265 45.161 45.100 0.542 0.000 0.984 198 G HN 0.578 nan 8.290 nan 0.000 0.444 199 W N 5.309 126.634 121.300 0.041 0.000 2.296 199 W HA 0.546 5.446 4.660 0.400 0.000 0.316 199 W C -1.418 174.940 176.519 -0.268 0.000 1.022 199 W CA -1.910 55.309 57.345 -0.211 0.000 1.324 199 W CB 1.404 30.778 29.460 -0.143 0.000 1.227 199 W HN 0.325 nan 8.180 nan 0.000 0.409 200 L N 6.768 127.939 121.223 -0.087 0.000 2.282 200 L HA 0.617 5.195 4.340 0.397 0.000 0.288 200 L C -1.632 174.959 176.870 -0.466 0.000 1.033 200 L CA -0.207 54.472 54.840 -0.268 0.000 0.807 200 L CB 0.566 42.456 42.059 -0.282 0.000 1.209 200 L HN 0.169 nan 8.230 nan 0.000 0.423 201 F N 5.909 125.676 119.950 -0.306 0.000 2.482 201 F HA 0.631 5.395 4.527 0.395 0.000 0.331 201 F C -0.593 175.131 175.800 -0.127 0.000 1.115 201 F CA -0.571 57.283 58.000 -0.243 0.000 0.955 201 F CB 1.954 40.794 39.000 -0.267 0.000 1.136 201 F HN 0.378 nan 8.300 nan 0.000 0.452 202 L N 3.195 124.489 121.223 0.118 0.000 2.406 202 L HA 0.834 5.412 4.340 0.397 0.000 0.272 202 L C -0.609 176.415 176.870 0.256 0.000 0.980 202 L CA -0.275 54.693 54.840 0.213 0.000 0.831 202 L CB 1.746 43.985 42.059 0.299 0.000 1.253 202 L HN 0.582 nan 8.230 nan 0.000 0.406 203 G N 4.589 113.518 108.800 0.215 0.000 2.417 203 G HA2 0.642 4.840 3.960 0.397 0.000 0.320 203 G HA3 0.642 4.840 3.960 0.397 0.000 0.320 203 G C -1.230 173.773 174.900 0.172 0.000 1.204 203 G CA -0.220 44.995 45.100 0.192 0.000 0.923 203 G HN 0.965 nan 8.290 nan 0.000 0.466 204 V N 0.305 120.306 119.914 0.145 0.000 3.114 204 V HA 0.734 5.092 4.120 0.397 0.000 0.308 204 V C -2.187 173.953 176.094 0.077 0.000 1.168 204 V CA -2.003 60.363 62.300 0.111 0.000 1.015 204 V CB 2.447 34.327 31.823 0.093 0.000 1.050 204 V HN 0.452 nan 8.190 nan 0.000 0.433 205 P HA 0.087 nan 4.420 nan 0.000 0.224 205 P C 0.499 177.805 177.300 0.010 0.000 1.157 205 P CA 1.332 64.454 63.100 0.036 0.000 0.799 205 P CB 0.352 32.087 31.700 0.058 0.000 0.809 206 T N -5.150 109.411 114.554 0.012 0.000 2.896 206 T HA 0.416 5.004 4.350 0.397 0.000 0.297 206 T C 0.989 175.678 174.700 -0.019 0.000 1.108 206 T CA -0.440 61.657 62.100 -0.005 0.000 1.004 206 T CB 1.417 70.283 68.868 -0.002 0.000 1.159 206 T HN -0.288 nan 8.240 nan 0.000 0.499 207 S N 1.059 116.740 115.700 -0.032 0.000 2.382 207 S HA -0.132 4.576 4.470 0.397 0.000 0.228 207 S C 2.327 176.889 174.600 -0.062 0.000 1.027 207 S CA 1.739 59.905 58.200 -0.056 0.000 0.991 207 S CB -0.679 62.490 63.200 -0.052 0.000 0.823 207 S HN 0.977 nan 8.310 nan 0.000 0.469 208 S N 1.226 116.899 115.700 -0.046 0.000 2.440 208 S HA -0.026 4.682 4.470 0.397 0.000 0.238 208 S C 1.650 176.218 174.600 -0.053 0.000 1.010 208 S CA 1.181 59.352 58.200 -0.049 0.000 0.972 208 S CB -0.375 62.804 63.200 -0.034 0.000 0.774 208 S HN 0.343 nan 8.310 nan 0.000 0.501 209 S N 1.049 116.728 115.700 -0.036 0.000 2.558 209 S HA 0.360 5.068 4.470 0.397 0.000 0.217 209 S C 0.568 175.149 174.600 -0.032 0.000 0.975 209 S CA -0.311 57.875 58.200 -0.023 0.000 0.912 209 S CB -0.431 62.777 63.200 0.013 0.000 0.776 209 S HN 0.443 nan 8.310 nan 0.000 0.526 210 L N 2.163 123.349 121.223 -0.061 0.000 2.543 210 L HA 0.054 4.633 4.340 0.397 0.000 0.285 210 L C -0.306 176.514 176.870 -0.082 0.000 1.236 210 L CA 0.476 55.269 54.840 -0.078 0.000 0.871 210 L CB 0.126 42.078 42.059 -0.178 0.000 1.121 210 L HN 0.176 nan 8.230 nan 0.000 0.501 211 L N 4.275 125.494 121.223 -0.008 0.000 2.356 211 L HA 0.280 4.859 4.340 0.397 0.000 0.277 211 L C -0.646 176.232 176.870 0.014 0.000 0.996 211 L CA -0.813 53.928 54.840 -0.165 0.000 0.822 211 L CB 1.192 43.163 42.059 -0.145 0.000 1.256 211 L HN 0.558 nan 8.230 nan 0.000 0.413 212 Y N 0.815 121.119 120.300 0.006 0.000 4.079 212 Y HA -0.345 4.440 4.550 0.392 0.000 0.223 212 Y C 1.727 177.504 175.900 -0.206 0.000 1.155 212 Y CA 0.970 58.958 58.100 -0.187 0.000 1.805 212 Y CB -1.863 36.357 38.460 -0.400 0.000 1.571 212 Y HN 0.642 nan 8.280 nan 0.000 0.654 213 K N 0.635 121.107 120.400 0.119 0.000 2.044 213 K HA -0.265 4.293 4.320 0.397 0.000 0.210 213 K C 1.784 178.490 176.600 0.177 0.000 1.049 213 K CA 1.974 58.391 56.287 0.216 0.000 0.927 213 K CB 0.013 32.503 32.500 -0.017 0.000 0.713 213 K HN 0.339 nan 8.250 nan 0.000 0.443 214 E N 0.893 121.134 120.200 0.067 0.000 2.085 214 E HA -0.213 4.375 4.350 0.397 0.000 0.194 214 E C 1.943 178.589 176.600 0.078 0.000 0.994 214 E CA 1.431 57.870 56.400 0.064 0.000 0.801 214 E CB -0.154 29.560 29.700 0.025 0.000 0.743 214 E HN 0.474 nan 8.360 nan 0.000 0.453 215 E N -0.439 119.768 120.200 0.010 0.000 2.077 215 E HA -0.143 4.445 4.350 0.397 0.000 0.193 215 E C 1.944 178.544 176.600 -0.001 0.000 0.989 215 E CA 0.810 57.219 56.400 0.016 0.000 0.800 215 E CB -0.208 29.452 29.700 -0.066 0.000 0.746 215 E HN 0.195 nan 8.360 nan 0.000 0.452 216 F N 0.368 120.446 119.950 0.213 0.000 2.234 216 F HA -0.016 4.746 4.527 0.393 0.000 0.299 216 F C 2.415 178.352 175.800 0.229 0.000 1.087 216 F CA 1.077 59.206 58.000 0.215 0.000 1.340 216 F CB -1.158 38.082 39.000 0.401 0.000 1.031 216 F HN 0.042 nan 8.300 nan 0.000 0.500 217 G N 0.164 109.177 108.800 0.354 0.000 2.418 217 G HA2 -0.234 3.964 3.960 0.397 0.000 0.217 217 G HA3 -0.234 3.964 3.960 0.397 0.000 0.217 217 G C 1.775 176.776 174.900 0.168 0.000 1.158 217 G CA 0.612 45.856 45.100 0.240 0.000 0.771 217 G HN 0.284 nan 8.290 nan 0.000 0.545 218 K N -0.299 120.199 120.400 0.163 0.000 2.148 218 K HA 0.093 4.651 4.320 0.397 0.000 0.204 218 K C 2.606 179.281 176.600 0.126 0.000 1.050 218 K CA 0.890 57.270 56.287 0.156 0.000 0.942 218 K CB -0.201 32.428 32.500 0.215 0.000 0.724 218 K HN 0.314 nan 8.250 nan 0.000 0.446 219 M N 0.739 120.347 119.600 0.014 0.000 2.132 219 M HA -0.135 4.584 4.480 0.397 0.000 0.263 219 M C 2.252 178.451 176.300 -0.168 0.000 1.065 219 M CA 1.313 56.433 55.300 -0.300 0.000 1.122 219 M CB -0.134 32.026 32.600 -0.733 0.000 1.365 219 M HN -0.041 nan 8.290 nan 0.000 0.411 220 K N 0.834 121.311 120.400 0.127 0.000 2.057 220 K HA -0.156 4.402 4.320 0.397 0.000 0.207 220 K C 1.659 178.268 176.600 0.016 0.000 1.049 220 K CA 1.583 57.958 56.287 0.146 0.000 0.931 220 K CB -0.181 32.396 32.500 0.128 0.000 0.714 220 K HN 0.461 nan 8.250 nan 0.000 0.440 221 E N -0.183 120.034 120.200 0.029 0.000 2.110 221 E HA -0.160 4.428 4.350 0.397 0.000 0.193 221 E C 2.221 178.823 176.600 0.003 0.000 0.988 221 E CA 0.982 57.393 56.400 0.017 0.000 0.804 221 E CB 0.045 29.767 29.700 0.036 0.000 0.745 221 E HN 0.242 nan 8.360 nan 0.000 0.458 222 R N 0.275 120.776 120.500 0.000 0.000 2.057 222 R HA 0.039 4.618 4.340 0.397 0.000 0.229 222 R C 0.827 177.119 176.300 -0.013 0.000 1.136 222 R CA 1.130 57.237 56.100 0.012 0.000 0.952 222 R CB 0.088 30.423 30.300 0.057 0.000 0.848 222 R HN -0.051 nan 8.270 nan 0.000 0.430 223 A N 1.616 124.378 122.820 -0.096 0.000 3.064 223 A HA 0.282 4.841 4.320 0.397 0.000 0.339 223 A C -1.998 175.522 177.584 -0.106 0.000 1.078 223 A CA -1.360 50.623 52.037 -0.089 0.000 0.869 223 A CB 0.654 19.598 19.000 -0.094 0.000 1.067 223 A HN 0.014 nan 8.150 nan 0.000 0.480 224 P HA -0.168 nan 4.420 nan 0.000 0.218 224 P C 0.503 177.740 177.300 -0.105 0.000 1.148 224 P CA 1.311 64.360 63.100 -0.086 0.000 0.822 224 P CB 0.433 32.094 31.700 -0.065 0.000 0.784 225 E N -0.952 119.204 120.200 -0.073 0.000 2.474 225 E HA 0.056 4.645 4.350 0.397 0.000 0.194 225 E C 1.214 177.782 176.600 -0.054 0.000 1.041 225 E CA 0.250 56.603 56.400 -0.078 0.000 0.874 225 E CB -0.387 29.279 29.700 -0.057 0.000 0.914 225 E HN 0.391 nan 8.360 nan 0.000 0.498 226 N N -0.331 118.371 118.700 0.003 0.000 2.227 226 N HA 0.051 5.029 4.740 0.397 0.000 0.196 226 N C -0.595 175.070 175.510 0.259 0.000 1.142 226 N CA 0.017 53.156 53.050 0.147 0.000 0.887 226 N CB 0.951 39.623 38.487 0.308 0.000 1.022 226 N HN 0.025 nan 8.380 nan 0.000 0.500 227 F N 1.541 121.369 119.950 -0.203 0.000 2.561 227 F HA 0.478 5.242 4.527 0.395 0.000 0.313 227 F C -0.995 174.609 175.800 -0.327 0.000 1.126 227 F CA -0.880 56.951 58.000 -0.282 0.000 0.918 227 F CB 1.257 39.872 39.000 -0.643 0.000 1.199 227 F HN -0.334 nan 8.300 nan 0.000 0.444 228 R N 4.191 124.040 120.500 -1.085 0.000 2.744 228 R HA 0.827 5.405 4.340 0.397 0.000 0.279 228 R C -1.917 173.585 176.300 -1.330 0.000 0.977 228 R CA -1.303 54.111 56.100 -1.144 0.000 0.906 228 R CB 2.660 32.150 30.300 -1.349 0.000 1.197 228 R HN 0.510 nan 8.270 nan 0.000 0.463 229 V N 2.036 121.327 119.914 -1.039 0.000 2.808 229 V HA 0.452 4.810 4.120 0.397 0.000 0.308 229 V C -1.679 173.985 176.094 -0.717 0.000 1.099 229 V CA -0.498 61.261 62.300 -0.901 0.000 0.920 229 V CB 2.328 33.632 31.823 -0.866 0.000 1.014 229 V HN 0.750 nan 8.190 nan 0.000 0.425 230 D N 4.866 124.814 120.400 -0.753 0.000 2.863 230 D HA 0.398 5.277 4.640 0.397 0.000 0.245 230 D C -1.587 174.460 176.300 -0.421 0.000 1.211 230 D CA 0.031 53.745 54.000 -0.477 0.000 0.888 230 D CB 2.141 42.732 40.800 -0.349 0.000 1.483 230 D HN 0.528 nan 8.370 nan 0.000 0.533 231 Y N 0.255 120.572 120.300 0.029 0.000 2.419 231 Y HA 0.549 5.335 4.550 0.394 0.000 0.328 231 Y C 0.492 176.451 175.900 0.098 0.000 1.162 231 Y CA -0.963 57.179 58.100 0.069 0.000 1.174 231 Y CB 1.737 40.237 38.460 0.067 0.000 1.228 231 Y HN 0.360 nan 8.280 nan 0.000 0.473 232 A N 1.913 124.896 122.820 0.271 0.000 2.409 232 A HA 0.606 5.164 4.320 0.397 0.000 0.300 232 A C -1.490 176.161 177.584 0.112 0.000 1.273 232 A CA -0.592 51.546 52.037 0.168 0.000 0.774 232 A CB -0.027 19.071 19.000 0.163 0.000 1.144 232 A HN 0.519 nan 8.150 nan 0.000 0.472 233 V N 3.696 123.648 119.914 0.063 0.000 2.270 233 V HA 0.122 4.480 4.120 0.397 0.000 0.263 233 V C 1.656 177.709 176.094 -0.069 0.000 1.066 233 V CA 0.414 62.722 62.300 0.012 0.000 0.857 233 V CB -0.051 31.778 31.823 0.011 0.000 1.099 233 V HN 1.105 nan 8.190 nan 0.000 0.476 234 S N 4.552 120.166 115.700 -0.142 0.000 2.380 234 S HA -0.243 4.465 4.470 0.397 0.000 0.229 234 S C 1.651 176.109 174.600 -0.237 0.000 1.043 234 S CA 1.212 59.201 58.200 -0.351 0.000 1.038 234 S CB -0.232 62.641 63.200 -0.545 0.000 0.872 234 S HN 0.627 nan 8.310 nan 0.000 0.456 235 R N 1.175 121.605 120.500 -0.116 0.000 2.310 235 R HA 0.335 4.913 4.340 0.397 0.000 0.202 235 R C 0.917 177.186 176.300 -0.051 0.000 0.933 235 R CA 0.476 56.535 56.100 -0.069 0.000 1.054 235 R CB -0.459 29.824 30.300 -0.029 0.000 0.985 235 R HN 0.709 nan 8.270 nan 0.000 0.489 236 E N -0.245 119.923 120.200 -0.053 0.000 2.641 236 E HA 0.134 4.722 4.350 0.397 0.000 0.224 236 E C -0.280 176.303 176.600 -0.030 0.000 0.951 236 E CA 0.024 56.404 56.400 -0.033 0.000 1.102 236 E CB 0.953 30.640 29.700 -0.022 0.000 1.091 236 E HN 0.180 nan 8.360 nan 0.000 0.507 237 Q N 0.468 120.242 119.800 -0.045 0.000 2.423 237 Q HA 0.453 5.031 4.340 0.397 0.000 0.278 237 Q C -0.741 175.229 176.000 -0.050 0.000 1.097 237 Q CA -0.720 55.064 55.803 -0.032 0.000 0.809 237 Q CB 2.543 31.276 28.738 -0.008 0.000 1.391 237 Q HN 0.015 nan 8.270 nan 0.000 0.428 238 T N -2.138 112.397 114.554 -0.032 0.000 2.903 238 T HA 0.434 5.023 4.350 0.397 0.000 0.299 238 T C -0.415 174.272 174.700 -0.021 0.000 1.093 238 T CA -1.031 61.049 62.100 -0.033 0.000 1.002 238 T CB 1.173 70.025 68.868 -0.026 0.000 1.127 238 T HN 0.787 nan 8.240 nan 0.000 0.488 239 N N 0.747 119.434 118.700 -0.021 0.000 2.374 239 N HA 0.451 5.429 4.740 0.397 0.000 0.284 239 N C 1.734 177.231 175.510 -0.022 0.000 1.280 239 N CA -0.711 52.326 53.050 -0.022 0.000 0.963 239 N CB 0.666 39.140 38.487 -0.023 0.000 1.141 239 N HN 0.670 nan 8.380 nan 0.000 0.565 240 A N -0.176 122.628 122.820 -0.027 0.000 1.940 240 A HA -0.111 4.447 4.320 0.397 0.000 0.219 240 A C 2.078 179.651 177.584 -0.019 0.000 1.176 240 A CA 1.896 53.918 52.037 -0.024 0.000 0.631 240 A CB -1.314 17.669 19.000 -0.029 0.000 0.814 240 A HN 0.798 nan 8.150 nan 0.000 0.446 241 A N -1.609 121.199 122.820 -0.019 0.000 2.276 241 A HA 0.423 4.981 4.320 0.397 0.000 0.212 241 A C 1.705 179.283 177.584 -0.010 0.000 1.230 241 A CA 1.076 53.104 52.037 -0.015 0.000 0.844 241 A CB -1.257 17.733 19.000 -0.016 0.000 0.860 241 A HN 1.933 nan 8.150 nan 0.000 0.486 242 G N -0.480 108.313 108.800 -0.012 0.000 2.155 242 G HA2 -0.265 3.933 3.960 0.397 0.000 0.257 242 G HA3 -0.265 3.933 3.960 0.397 0.000 0.257 242 G C -0.113 174.783 174.900 -0.008 0.000 0.983 242 G CA 0.525 45.619 45.100 -0.010 0.000 0.676 242 G HN 0.683 nan 8.290 nan 0.000 0.528 243 E N 0.418 120.615 120.200 -0.005 0.000 2.319 243 E HA 0.466 5.054 4.350 0.397 0.000 0.268 243 E C 0.685 177.273 176.600 -0.020 0.000 1.050 243 E CA -0.973 55.431 56.400 0.006 0.000 0.878 243 E CB 0.786 30.501 29.700 0.025 0.000 1.066 243 E HN 0.211 nan 8.360 nan 0.000 0.406 244 R N 1.538 122.017 120.500 -0.036 0.000 2.585 244 R HA -0.028 4.551 4.340 0.397 0.000 0.275 244 R C -0.003 176.154 176.300 -0.238 0.000 1.018 244 R CA 0.018 56.013 56.100 -0.176 0.000 1.072 244 R CB 0.073 30.201 30.300 -0.286 0.000 0.953 244 R HN 0.427 nan 8.270 nan 0.000 0.419 245 M N 4.620 124.074 119.600 -0.244 0.000 2.557 245 M HA 0.126 4.844 4.480 0.397 0.000 0.328 245 M C -1.402 174.771 176.300 -0.211 0.000 1.423 245 M CA 0.141 55.351 55.300 -0.150 0.000 1.418 245 M CB -0.253 32.313 32.600 -0.058 0.000 1.381 245 M HN 0.310 nan 8.290 nan 0.000 0.467 246 Y N 2.386 122.704 120.300 0.030 0.000 2.374 246 Y HA 0.282 5.069 4.550 0.395 0.000 0.322 246 Y C 1.392 177.310 175.900 0.030 0.000 1.275 246 Y CA -0.398 57.720 58.100 0.031 0.000 1.307 246 Y CB 0.520 38.987 38.460 0.013 0.000 1.282 246 Y HN 0.643 nan 8.280 nan 0.000 0.509 247 I N 1.056 121.753 120.570 0.212 0.000 2.143 247 I HA -0.405 4.003 4.170 0.397 0.000 0.245 247 I C 2.350 178.469 176.117 0.004 0.000 1.068 247 I CA 2.028 63.394 61.300 0.110 0.000 1.326 247 I CB -0.180 37.869 38.000 0.082 0.000 1.028 247 I HN 0.812 nan 8.210 nan 0.000 0.412 248 Q N -0.261 119.543 119.800 0.006 0.000 2.224 248 Q HA -0.165 4.413 4.340 0.397 0.000 0.203 248 Q C 1.843 177.815 176.000 -0.046 0.000 0.970 248 Q CA 2.140 57.901 55.803 -0.070 0.000 0.865 248 Q CB -1.104 27.599 28.738 -0.058 0.000 0.922 248 Q HN 0.478 nan 8.270 nan 0.000 0.445 249 T N 1.098 115.676 114.554 0.039 0.000 2.904 249 T HA -0.076 4.512 4.350 0.397 0.000 0.267 249 T C 1.760 176.471 174.700 0.019 0.000 1.059 249 T CA 1.393 63.514 62.100 0.035 0.000 1.137 249 T CB -0.094 68.822 68.868 0.080 0.000 0.879 249 T HN 0.254 nan 8.240 nan 0.000 0.467 250 R N 1.328 121.863 120.500 0.057 0.000 2.073 250 R HA 0.216 4.795 4.340 0.397 0.000 0.229 250 R C 2.223 178.615 176.300 0.153 0.000 1.120 250 R CA 1.305 57.493 56.100 0.146 0.000 0.967 250 R CB -0.639 29.829 30.300 0.280 0.000 0.862 250 R HN 0.344 nan 8.270 nan 0.000 0.436 251 M N -0.217 119.326 119.600 -0.096 0.000 2.213 251 M HA -0.058 4.660 4.480 0.397 0.000 0.263 251 M C 2.140 178.381 176.300 -0.098 0.000 1.062 251 M CA 1.782 56.894 55.300 -0.314 0.000 1.105 251 M CB -0.244 32.007 32.600 -0.581 0.000 1.385 251 M HN 0.311 nan 8.290 nan 0.000 0.417 252 A N 0.341 123.106 122.820 -0.090 0.000 2.019 252 A HA -0.172 4.386 4.320 0.397 0.000 0.219 252 A C 1.829 179.364 177.584 -0.081 0.000 1.164 252 A CA 1.566 53.552 52.037 -0.084 0.000 0.644 252 A CB -0.651 18.300 19.000 -0.081 0.000 0.805 252 A HN 0.571 nan 8.150 nan 0.000 0.449 253 E N -1.831 118.291 120.200 -0.130 0.000 2.418 253 E HA -0.126 4.462 4.350 0.397 0.000 0.197 253 E C 0.069 176.464 176.600 -0.342 0.000 1.026 253 E CA 0.796 57.029 56.400 -0.278 0.000 0.862 253 E CB -0.122 29.317 29.700 -0.435 0.000 0.799 253 E HN 0.872 nan 8.360 nan 0.000 0.518 254 Y N -0.203 120.147 120.300 0.083 0.000 2.696 254 Y HA 0.234 5.021 4.550 0.396 0.000 0.260 254 Y C 1.491 177.437 175.900 0.076 0.000 1.165 254 Y CA -0.693 57.495 58.100 0.148 0.000 1.189 254 Y CB 0.222 38.846 38.460 0.273 0.000 1.180 254 Y HN -0.164 nan 8.280 nan 0.000 0.538 255 K N 0.924 121.391 120.400 0.111 0.000 2.044 255 K HA -0.296 4.262 4.320 0.397 0.000 0.224 255 K C 1.654 178.323 176.600 0.115 0.000 1.056 255 K CA 2.463 58.778 56.287 0.046 0.000 0.962 255 K CB 0.139 32.623 32.500 -0.027 0.000 0.730 255 K HN 0.274 nan 8.250 nan 0.000 0.453 256 E N 0.024 120.301 120.200 0.127 0.000 2.072 256 E HA -0.214 4.374 4.350 0.397 0.000 0.191 256 E C 1.998 178.737 176.600 0.232 0.000 0.985 256 E CA 1.126 57.630 56.400 0.173 0.000 0.801 256 E CB -0.184 29.590 29.700 0.124 0.000 0.750 256 E HN 0.503 nan 8.360 nan 0.000 0.452 257 E N 0.844 121.194 120.200 0.249 0.000 2.110 257 E HA -0.150 4.439 4.350 0.397 0.000 0.193 257 E C 2.211 178.980 176.600 0.283 0.000 0.988 257 E CA 0.622 57.191 56.400 0.282 0.000 0.804 257 E CB 0.009 29.938 29.700 0.381 0.000 0.745 257 E HN 0.171 nan 8.360 nan 0.000 0.458 258 L N -0.071 121.303 121.223 0.252 0.000 2.072 258 L HA -0.106 4.472 4.340 0.397 0.000 0.205 258 L C 2.510 179.522 176.870 0.238 0.000 1.079 258 L CA 0.866 55.814 54.840 0.180 0.000 0.752 258 L CB -0.596 41.488 42.059 0.043 0.000 0.906 258 L HN 0.435 nan 8.230 nan 0.000 0.436 259 W N 1.496 122.829 121.300 0.055 0.000 2.363 259 W HA -0.251 4.646 4.660 0.395 0.000 0.296 259 W C 2.298 178.873 176.519 0.094 0.000 1.212 259 W CA 1.851 59.233 57.345 0.061 0.000 1.260 259 W CB 0.225 29.691 29.460 0.010 0.000 1.131 259 W HN 0.239 nan 8.180 nan 0.000 0.530 260 E N 0.662 120.956 120.200 0.157 0.000 2.046 260 E HA -0.191 4.397 4.350 0.397 0.000 0.190 260 E C 2.321 178.937 176.600 0.026 0.000 0.982 260 E CA 1.539 57.972 56.400 0.054 0.000 0.800 260 E CB -0.924 28.844 29.700 0.114 0.000 0.756 260 E HN 0.244 nan 8.360 nan 0.000 0.449 261 L N 0.233 121.513 121.223 0.095 0.000 2.127 261 L HA -0.161 4.417 4.340 0.397 0.000 0.211 261 L C 2.242 179.139 176.870 0.044 0.000 1.089 261 L CA 0.831 55.730 54.840 0.099 0.000 0.757 261 L CB -0.275 41.891 42.059 0.178 0.000 0.899 261 L HN 0.276 nan 8.230 nan 0.000 0.434 262 L N -0.579 120.648 121.223 0.006 0.000 2.551 262 L HA -0.160 4.418 4.340 0.397 0.000 0.228 262 L C 1.943 178.763 176.870 -0.082 0.000 1.153 262 L CA 0.879 55.704 54.840 -0.025 0.000 0.851 262 L CB -0.223 41.830 42.059 -0.010 0.000 0.959 262 L HN 0.255 nan 8.230 nan 0.000 0.451 263 K N -0.679 119.654 120.400 -0.112 0.000 2.367 263 K HA 0.048 4.607 4.320 0.397 0.000 0.194 263 K C 0.327 176.903 176.600 -0.041 0.000 1.027 263 K CA -0.074 56.166 56.287 -0.079 0.000 1.075 263 K CB 0.407 32.833 32.500 -0.123 0.000 0.845 263 K HN -0.037 nan 8.250 nan 0.000 0.529 264 K N 1.786 122.167 120.400 -0.032 0.000 2.185 264 K HA -0.011 4.548 4.320 0.397 0.000 0.271 264 K C 0.648 177.217 176.600 -0.050 0.000 1.013 264 K CA -0.053 56.224 56.287 -0.018 0.000 0.943 264 K CB 0.748 33.256 32.500 0.013 0.000 0.998 264 K HN 0.081 nan 8.250 nan 0.000 0.468 265 D N 0.463 120.841 120.400 -0.037 0.000 2.347 265 D HA -0.127 4.752 4.640 0.397 0.000 0.213 265 D C -0.029 176.223 176.300 -0.079 0.000 0.985 265 D CA 0.467 54.431 54.000 -0.061 0.000 0.879 265 D CB 0.020 40.810 40.800 -0.016 0.000 0.919 265 D HN 0.513 nan 8.370 nan 0.000 0.526 266 N N 0.485 119.177 118.700 -0.014 0.000 2.458 266 N HA 0.018 4.996 4.740 0.397 0.000 0.274 266 N C -0.956 174.621 175.510 0.112 0.000 1.242 266 N CA -0.362 52.757 53.050 0.116 0.000 0.904 266 N CB 0.247 38.851 38.487 0.195 0.000 1.206 266 N HN -0.221 nan 8.380 nan 0.000 0.510 267 T N 1.429 115.886 114.554 -0.161 0.000 2.770 267 T HA 0.340 4.929 4.350 0.397 0.000 0.283 267 T C -1.333 173.197 174.700 -0.283 0.000 0.988 267 T CA -0.178 61.898 62.100 -0.042 0.000 0.957 267 T CB 0.396 69.262 68.868 -0.002 0.000 0.930 267 T HN 0.090 nan 8.240 nan 0.000 0.443 268 Y N 2.021 122.428 120.300 0.178 0.000 2.328 268 Y HA 0.516 5.303 4.550 0.395 0.000 0.333 268 Y C 0.029 176.008 175.900 0.132 0.000 0.958 268 Y CA -1.071 57.124 58.100 0.159 0.000 1.167 268 Y CB 1.035 39.700 38.460 0.341 0.000 1.151 268 Y HN 0.292 nan 8.280 nan 0.000 0.470 269 V N 4.569 124.465 119.914 -0.031 0.000 2.481 269 V HA 0.361 4.720 4.120 0.397 0.000 0.286 269 V C -0.895 174.940 176.094 -0.432 0.000 1.042 269 V CA -0.901 61.267 62.300 -0.220 0.000 0.928 269 V CB 0.862 32.343 31.823 -0.570 0.000 0.986 269 V HN 0.570 nan 8.190 nan 0.000 0.462 270 Y N 3.712 123.865 120.300 -0.246 0.000 2.442 270 Y HA 0.670 5.456 4.550 0.392 0.000 0.344 270 Y C -0.037 175.793 175.900 -0.117 0.000 0.976 270 Y CA -0.656 57.385 58.100 -0.098 0.000 1.040 270 Y CB 2.137 40.683 38.460 0.143 0.000 1.228 270 Y HN 0.537 nan 8.280 nan 0.000 0.451 271 M N 3.928 123.584 119.600 0.093 0.000 2.326 271 M HA 0.699 5.418 4.480 0.397 0.000 0.306 271 M C -1.974 174.448 176.300 0.204 0.000 1.054 271 M CA -0.301 55.061 55.300 0.102 0.000 0.922 271 M CB 1.376 33.941 32.600 -0.059 0.000 1.632 271 M HN 0.859 nan 8.290 nan 0.000 0.436 272 C N 4.049 123.493 119.300 0.239 0.000 2.701 272 C HA 0.988 5.686 4.460 0.397 0.000 0.336 272 C C 0.009 175.009 174.990 0.017 0.000 1.123 272 C CA 0.879 59.940 59.018 0.071 0.000 1.326 272 C CB 0.958 28.618 27.740 -0.134 0.000 1.833 272 C HN 1.152 nan 8.230 nan 0.000 0.473 273 G N 4.074 112.762 108.800 -0.186 0.000 2.347 273 G HA2 0.303 4.501 3.960 0.397 0.000 0.224 273 G HA3 0.303 4.501 3.960 0.397 0.000 0.224 273 G C -1.931 172.581 174.900 -0.647 0.000 1.318 273 G CA -0.685 44.235 45.100 -0.301 0.000 1.016 273 G HN 0.736 nan 8.290 nan 0.000 0.469 274 L N 1.672 122.685 121.223 -0.349 0.000 2.439 274 L HA 0.394 4.972 4.340 0.397 0.000 0.269 274 L C 1.276 178.024 176.870 -0.204 0.000 1.179 274 L CA -0.068 54.596 54.840 -0.294 0.000 0.828 274 L CB 0.474 42.467 42.059 -0.111 0.000 1.106 274 L HN 0.507 nan 8.230 nan 0.000 0.467 275 K N 1.410 121.715 120.400 -0.159 0.000 2.276 275 K HA 0.315 4.873 4.320 0.397 0.000 0.259 275 K C 1.032 177.607 176.600 -0.041 0.000 1.001 275 K CA 0.549 56.792 56.287 -0.073 0.000 0.927 275 K CB 0.059 32.539 32.500 -0.032 0.000 0.969 275 K HN 0.835 nan 8.250 nan 0.000 0.490 276 G N 1.416 110.210 108.800 -0.010 0.000 2.212 276 G HA2 -0.354 3.845 3.960 0.397 0.000 0.266 276 G HA3 -0.354 3.845 3.960 0.397 0.000 0.266 276 G C 0.776 175.665 174.900 -0.018 0.000 0.978 276 G CA 0.893 45.988 45.100 -0.008 0.000 0.632 276 G HN 0.762 nan 8.290 nan 0.000 0.537 277 M N 0.066 119.656 119.600 -0.018 0.000 2.319 277 M HA 0.190 4.908 4.480 0.397 0.000 0.265 277 M C 2.106 178.415 176.300 0.015 0.000 1.068 277 M CA 2.220 57.511 55.300 -0.014 0.000 1.118 277 M CB -0.588 32.008 32.600 -0.007 0.000 1.395 277 M HN 0.455 nan 8.290 nan 0.000 0.435 278 E N 0.713 120.944 120.200 0.052 0.000 2.152 278 E HA -0.128 4.460 4.350 0.397 0.000 0.192 278 E C 1.977 178.646 176.600 0.115 0.000 0.983 278 E CA 0.496 56.967 56.400 0.119 0.000 0.818 278 E CB -0.426 29.387 29.700 0.188 0.000 0.758 278 E HN 0.365 nan 8.360 nan 0.000 0.467 279 K N 1.450 121.897 120.400 0.079 0.000 2.034 279 K HA -0.154 4.404 4.320 0.397 0.000 0.214 279 K C 2.257 178.875 176.600 0.031 0.000 1.051 279 K CA 1.950 58.281 56.287 0.074 0.000 0.931 279 K CB -1.002 31.518 32.500 0.033 0.000 0.715 279 K HN 0.304 nan 8.250 nan 0.000 0.446 280 G N 1.123 109.913 108.800 -0.016 0.000 2.450 280 G HA2 -0.217 3.981 3.960 0.397 0.000 0.220 280 G HA3 -0.217 3.981 3.960 0.397 0.000 0.220 280 G C 1.751 176.619 174.900 -0.054 0.000 1.130 280 G CA 0.979 46.047 45.100 -0.053 0.000 0.760 280 G HN 0.369 nan 8.290 nan 0.000 0.557 281 I N 0.406 120.963 120.570 -0.022 0.000 2.406 281 I HA -0.032 4.377 4.170 0.397 0.000 0.249 281 I C 2.042 178.087 176.117 -0.119 0.000 1.122 281 I CA 0.627 61.900 61.300 -0.045 0.000 1.431 281 I CB -0.131 37.901 38.000 0.054 0.000 1.087 281 I HN -0.005 nan 8.210 nan 0.000 0.424 282 D N 1.197 121.581 120.400 -0.027 0.000 2.144 282 D HA -0.176 4.703 4.640 0.397 0.000 0.199 282 D C 1.649 177.788 176.300 -0.268 0.000 0.984 282 D CA 1.304 55.240 54.000 -0.106 0.000 0.834 282 D CB -0.204 40.722 40.800 0.210 0.000 0.955 282 D HN 0.277 nan 8.370 nan 0.000 0.465 283 D N 0.457 120.777 120.400 -0.134 0.000 2.084 283 D HA -0.119 4.760 4.640 0.397 0.000 0.194 283 D C 2.248 178.413 176.300 -0.225 0.000 0.990 283 D CA 0.673 54.592 54.000 -0.134 0.000 0.826 283 D CB -0.376 40.379 40.800 -0.074 0.000 0.971 283 D HN 0.428 nan 8.370 nan 0.000 0.453 284 I N -2.423 117.998 120.570 -0.247 0.000 2.546 284 I HA -0.095 4.313 4.170 0.397 0.000 0.255 284 I C 1.931 177.799 176.117 -0.416 0.000 1.163 284 I CA 0.900 62.037 61.300 -0.272 0.000 1.457 284 I CB -0.153 37.715 38.000 -0.220 0.000 1.092 284 I HN -0.147 nan 8.210 nan 0.000 0.434 285 M N 1.117 120.348 119.600 -0.615 0.000 2.254 285 M HA 0.002 4.720 4.480 0.397 0.000 0.265 285 M C 2.054 177.842 176.300 -0.853 0.000 1.066 285 M CA 1.366 56.079 55.300 -0.978 0.000 1.123 285 M CB -0.360 31.076 32.600 -1.941 0.000 1.388 285 M HN 0.129 nan 8.290 nan 0.000 0.425 286 V N -1.118 118.414 119.914 -0.637 0.000 2.358 286 V HA -0.229 4.129 4.120 0.397 0.000 0.246 286 V C 2.223 178.147 176.094 -0.284 0.000 1.047 286 V CA 1.898 64.010 62.300 -0.312 0.000 1.035 286 V CB -0.741 30.992 31.823 -0.150 0.000 0.658 286 V HN 0.428 nan 8.190 nan 0.000 0.452 287 S N -0.194 115.324 115.700 -0.303 0.000 2.399 287 S HA -0.068 4.641 4.470 0.397 0.000 0.231 287 S C 1.830 176.199 174.600 -0.384 0.000 1.022 287 S CA 1.249 59.286 58.200 -0.272 0.000 0.983 287 S CB -0.260 62.806 63.200 -0.224 0.000 0.803 287 S HN 0.458 nan 8.310 nan 0.000 0.480 288 L N 0.477 121.355 121.223 -0.575 0.000 2.240 288 L HA 0.004 4.582 4.340 0.397 0.000 0.211 288 L C 2.527 178.670 176.870 -1.211 0.000 1.106 288 L CA 0.820 55.109 54.840 -0.919 0.000 0.793 288 L CB -0.417 40.968 42.059 -1.123 0.000 0.927 288 L HN 0.321 nan 8.230 nan 0.000 0.446 289 A N -0.074 122.244 122.820 -0.837 0.000 1.861 289 A HA -0.130 4.428 4.320 0.397 0.000 0.212 289 A C 2.058 179.506 177.584 -0.228 0.000 1.199 289 A CA 0.818 52.591 52.037 -0.440 0.000 0.613 289 A CB -0.317 18.662 19.000 -0.035 0.000 0.846 289 A HN 0.357 nan 8.150 nan 0.000 0.446 290 E N 0.248 120.334 120.200 -0.189 0.000 2.187 290 E HA -0.231 4.357 4.350 0.397 0.000 0.199 290 E C 1.752 178.277 176.600 -0.124 0.000 1.004 290 E CA 1.209 57.540 56.400 -0.115 0.000 0.813 290 E CB -0.117 29.523 29.700 -0.100 0.000 0.736 290 E HN 0.343 nan 8.360 nan 0.000 0.468 291 K N 0.779 121.063 120.400 -0.193 0.000 2.057 291 K HA -0.100 4.458 4.320 0.397 0.000 0.206 291 K C 1.080 177.620 176.600 -0.100 0.000 1.050 291 K CA 0.976 57.168 56.287 -0.157 0.000 0.935 291 K CB -0.146 32.222 32.500 -0.219 0.000 0.715 291 K HN 0.079 nan 8.250 nan 0.000 0.439 292 D N -0.247 120.095 120.400 -0.096 0.000 2.370 292 D HA 0.118 4.996 4.640 0.397 0.000 0.230 292 D C 0.974 177.277 176.300 0.006 0.000 1.143 292 D CA 0.420 54.423 54.000 0.005 0.000 0.834 292 D CB 0.122 41.005 40.800 0.138 0.000 0.944 292 D HN 0.351 nan 8.370 nan 0.000 0.504 293 G N 1.408 110.195 108.800 -0.021 0.000 2.249 293 G HA2 -0.358 3.840 3.960 0.397 0.000 0.269 293 G HA3 -0.358 3.840 3.960 0.397 0.000 0.269 293 G C 0.738 175.641 174.900 0.005 0.000 0.979 293 G CA 0.998 46.093 45.100 -0.009 0.000 0.644 293 G HN 0.551 nan 8.290 nan 0.000 0.546 294 I N -1.661 118.918 120.570 0.015 0.000 3.079 294 I HA 0.679 5.087 4.170 0.397 0.000 0.295 294 I C -0.095 176.055 176.117 0.054 0.000 1.094 294 I CA -0.535 60.780 61.300 0.025 0.000 1.295 294 I CB 0.992 38.985 38.000 -0.012 0.000 1.443 294 I HN -0.022 nan 8.210 nan 0.000 0.607 295 D N 3.516 123.961 120.400 0.076 0.000 2.373 295 D HA 0.095 4.973 4.640 0.397 0.000 0.227 295 D C 0.707 177.089 176.300 0.136 0.000 1.091 295 D CA -0.574 53.492 54.000 0.110 0.000 0.840 295 D CB 0.670 41.532 40.800 0.103 0.000 1.060 295 D HN 0.764 nan 8.370 nan 0.000 0.502 296 W N 4.698 125.967 121.300 -0.051 0.000 2.290 296 W HA -0.347 4.549 4.660 0.393 0.000 0.323 296 W C 0.627 177.031 176.519 -0.192 0.000 1.260 296 W CA 1.231 58.490 57.345 -0.144 0.000 1.266 296 W CB -0.350 28.853 29.460 -0.428 0.000 1.149 296 W HN 0.506 nan 8.180 nan 0.000 0.482 297 F N 1.324 121.077 119.950 -0.328 0.000 2.171 297 F HA -0.248 4.516 4.527 0.394 0.000 0.300 297 F C 2.395 177.980 175.800 -0.359 0.000 1.090 297 F CA 1.814 59.541 58.000 -0.455 0.000 1.293 297 F CB -0.902 37.986 39.000 -0.187 0.000 1.013 297 F HN -0.165 nan 8.300 nan 0.000 0.486 298 D N -0.936 119.445 120.400 -0.031 0.000 2.117 298 D HA -0.202 4.677 4.640 0.397 0.000 0.198 298 D C 1.978 178.220 176.300 -0.097 0.000 0.982 298 D CA 1.125 55.102 54.000 -0.037 0.000 0.828 298 D CB -0.516 40.298 40.800 0.023 0.000 0.967 298 D HN 0.254 nan 8.370 nan 0.000 0.464 299 Y N 2.037 122.169 120.300 -0.279 0.000 2.145 299 Y HA -0.191 4.598 4.550 0.397 0.000 0.286 299 Y C 2.323 177.907 175.900 -0.527 0.000 1.145 299 Y CA 1.630 59.540 58.100 -0.316 0.000 1.148 299 Y CB -0.156 38.187 38.460 -0.195 0.000 0.981 299 Y HN -0.183 nan 8.280 nan 0.000 0.507 300 K N 0.525 120.350 120.400 -0.958 0.000 2.147 300 K HA -0.238 4.321 4.320 0.397 0.000 0.205 300 K C 2.313 178.542 176.600 -0.617 0.000 1.049 300 K CA 1.709 57.298 56.287 -1.163 0.000 0.936 300 K CB -0.225 31.304 32.500 -1.619 0.000 0.722 300 K HN 0.282 nan 8.250 nan 0.000 0.446 301 K N 0.746 120.897 120.400 -0.415 0.000 2.057 301 K HA -0.232 4.327 4.320 0.397 0.000 0.207 301 K C 2.205 178.679 176.600 -0.211 0.000 1.049 301 K CA 1.758 57.905 56.287 -0.233 0.000 0.931 301 K CB -0.038 32.373 32.500 -0.148 0.000 0.714 301 K HN 0.257 nan 8.250 nan 0.000 0.440 302 Q N 0.386 120.038 119.800 -0.246 0.000 2.291 302 Q HA -0.083 4.495 4.340 0.397 0.000 0.205 302 Q C 1.893 177.733 176.000 -0.266 0.000 0.970 302 Q CA 0.714 56.390 55.803 -0.212 0.000 0.876 302 Q CB 0.131 28.761 28.738 -0.180 0.000 0.935 302 Q HN 0.379 nan 8.270 nan 0.000 0.455 303 L N -0.062 120.935 121.223 -0.377 0.000 2.068 303 L HA -0.100 4.478 4.340 0.397 0.000 0.204 303 L C 2.268 179.064 176.870 -0.123 0.000 1.076 303 L CA 1.087 55.744 54.840 -0.305 0.000 0.753 303 L CB -0.158 41.677 42.059 -0.373 0.000 0.910 303 L HN 0.101 nan 8.230 nan 0.000 0.439 304 K N -0.203 120.146 120.400 -0.086 0.000 2.148 304 K HA -0.139 4.420 4.320 0.397 0.000 0.204 304 K C 1.575 178.164 176.600 -0.018 0.000 1.050 304 K CA 0.614 56.904 56.287 0.005 0.000 0.942 304 K CB -0.090 32.422 32.500 0.021 0.000 0.724 304 K HN 0.079 nan 8.250 nan 0.000 0.446 305 R N 0.584 121.050 120.500 -0.057 0.000 4.624 305 R HA -0.013 4.566 4.340 0.397 0.000 0.214 305 R C -0.005 176.271 176.300 -0.041 0.000 2.026 305 R CA 0.289 56.364 56.100 -0.042 0.000 1.676 305 R CB -0.356 29.910 30.300 -0.056 0.000 1.291 305 R HN 0.367 nan 8.270 nan 0.000 0.739 306 G N -0.108 108.677 108.800 -0.026 0.000 4.211 306 G HA2 -0.035 4.163 3.960 0.397 0.000 0.192 306 G HA3 -0.035 4.163 3.960 0.397 0.000 0.192 306 G C -0.343 174.570 174.900 0.022 0.000 0.951 306 G CA -0.177 44.911 45.100 -0.020 0.000 0.804 306 G HN 0.415 nan 8.290 nan 0.000 0.489 307 D N -0.098 120.327 120.400 0.042 0.000 2.981 307 D HA -0.138 4.740 4.640 0.397 0.000 0.223 307 D C 1.297 177.660 176.300 0.105 0.000 1.151 307 D CA 1.333 55.396 54.000 0.106 0.000 0.827 307 D CB -1.081 39.837 40.800 0.197 0.000 1.101 307 D HN 0.630 nan 8.370 nan 0.000 0.426 308 Q N -1.317 118.469 119.800 -0.023 0.000 2.247 308 Q HA 0.112 4.691 4.340 0.397 0.000 0.211 308 Q C 0.451 176.458 176.000 0.011 0.000 0.861 308 Q CA 0.014 55.752 55.803 -0.107 0.000 0.949 308 Q CB 1.376 29.980 28.738 -0.224 0.000 1.115 308 Q HN 0.420 nan 8.270 nan 0.000 0.507 309 W N 2.433 123.629 121.300 -0.173 0.000 2.330 309 W HA 0.313 5.211 4.660 0.395 0.000 0.286 309 W C -1.706 174.738 176.519 -0.124 0.000 1.019 309 W CA -0.569 56.695 57.345 -0.136 0.000 1.485 309 W CB 0.591 29.990 29.460 -0.101 0.000 1.457 309 W HN -0.035 nan 8.180 nan 0.000 0.359 310 N N 3.174 121.693 118.700 -0.302 0.000 2.434 310 N HA 0.384 5.362 4.740 0.397 0.000 0.272 310 N C -0.726 174.729 175.510 -0.092 0.000 1.040 310 N CA -0.195 52.758 53.050 -0.162 0.000 0.956 310 N CB 2.608 40.939 38.487 -0.261 0.000 1.108 310 N HN -0.048 nan 8.380 nan 0.000 0.481 311 V N 1.596 121.540 119.914 0.050 0.000 2.531 311 V HA 0.307 4.666 4.120 0.397 0.000 0.301 311 V C -0.103 176.053 176.094 0.103 0.000 1.034 311 V CA -0.652 61.698 62.300 0.084 0.000 0.865 311 V CB 2.233 34.151 31.823 0.158 0.000 0.995 311 V HN 0.516 nan 8.190 nan 0.000 0.424 312 E N 3.687 123.948 120.200 0.101 0.000 2.675 312 E HA 0.397 4.986 4.350 0.397 0.000 0.236 312 E C -0.878 175.786 176.600 0.107 0.000 1.059 312 E CA -0.048 56.423 56.400 0.117 0.000 0.775 312 E CB 2.006 31.779 29.700 0.120 0.000 1.356 312 E HN 0.669 nan 8.360 nan 0.000 0.403 313 V N 0.348 120.302 119.914 0.067 0.000 3.019 313 V HA 0.858 5.217 4.120 0.397 0.000 0.317 313 V C -0.702 175.389 176.094 -0.005 0.000 1.094 313 V CA -0.679 61.559 62.300 -0.104 0.000 1.000 313 V CB 1.485 33.252 31.823 -0.092 0.000 1.060 313 V HN 0.445 nan 8.190 nan 0.000 0.443 314 Y N 0.000 120.301 120.300 0.002 0.000 2.660 314 Y HA 0.000 4.524 4.550 -0.043 0.000 0.201 314 Y CA 0.000 58.090 58.100 -0.017 0.000 1.940 314 Y CB 0.000 38.433 38.460 -0.046 0.000 1.050 314 Y HN 0.000 nan 8.280 nan 0.000 0.758