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 2dfd_1_A DATA FIRST_RESID 6 DATA SEQUENCE NAKVAVLGAS GGIGQPLSLL LKNSPLVSRL TLYDIAHTPG VAADLSHIET DATA SEQUENCE KAAVKGYLGP EQLPDCLKGC DVVVIPAGVP RKPGMTRDDL FNTNATIVAT DATA SEQUENCE LTAACAQHCP EAMICVIANP VNSTIPITAE VFKKHGVYNP NKIFGVTTLD DATA SEQUENCE IVRANTFVAE LKGLDPARVN VPVIGGHAGK TIIPLISQCT PKVDFPQDQL DATA SEQUENCE TALTGRIQEA GTEVVKAKAG AGSATLSMAY AGARFVFSLV DAMNGKEGVV DATA SEQUENCE ECSFVKSQET ECTYFSTPLL LGKKGIEKNL GIGKVSSFEE KMISDAIPEL DATA SEQUENCE KASIKKGEDF VKTL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.520 175.510 0.017 0.000 1.280 6 N CA 0.000 53.055 53.050 0.009 0.000 0.885 6 N CB 0.000 38.491 38.487 0.007 0.000 1.341 7 A N 1.158 123.991 122.820 0.021 0.000 2.409 7 A HA 0.511 4.831 4.320 -0.000 0.000 0.262 7 A C 0.015 177.622 177.584 0.038 0.000 1.113 7 A CA -0.112 51.943 52.037 0.030 0.000 0.790 7 A CB 0.356 19.378 19.000 0.036 0.000 1.046 7 A HN 0.268 nan 8.150 nan 0.000 0.496 8 K N 1.992 122.415 120.400 0.038 0.000 2.253 8 K HA 0.503 4.823 4.320 -0.000 0.000 0.277 8 K C -1.197 175.431 176.600 0.047 0.000 1.053 8 K CA -0.338 55.975 56.287 0.044 0.000 0.892 8 K CB 1.635 34.158 32.500 0.039 0.000 1.102 8 K HN 0.375 nan 8.250 nan 0.000 0.469 9 V N 2.232 122.178 119.914 0.054 0.000 2.495 9 V HA 0.546 4.665 4.120 -0.000 0.000 0.298 9 V C -0.307 175.824 176.094 0.060 0.000 1.031 9 V CA -0.983 61.349 62.300 0.054 0.000 0.871 9 V CB 1.606 33.462 31.823 0.055 0.000 0.988 9 V HN 0.876 nan 8.190 nan 0.000 0.432 10 A N 4.366 127.219 122.820 0.056 0.000 2.312 10 A HA 0.863 5.183 4.320 -0.000 0.000 0.326 10 A C -0.705 176.922 177.584 0.071 0.000 1.172 10 A CA -0.540 51.536 52.037 0.065 0.000 0.821 10 A CB 1.427 20.450 19.000 0.038 0.000 1.166 10 A HN 0.708 nan 8.150 nan 0.000 0.493 11 V N 3.436 123.405 119.914 0.092 0.000 2.378 11 V HA 0.343 4.463 4.120 -0.000 0.000 0.288 11 V C -0.436 175.737 176.094 0.132 0.000 1.016 11 V CA -0.209 62.144 62.300 0.088 0.000 0.840 11 V CB 1.034 32.898 31.823 0.068 0.000 0.994 11 V HN 0.718 nan 8.190 nan 0.000 0.431 12 L N 4.505 125.806 121.223 0.131 0.000 2.265 12 L HA 0.743 5.083 4.340 -0.000 0.000 0.289 12 L C 1.047 178.002 176.870 0.141 0.000 1.033 12 L CA -0.205 54.758 54.840 0.204 0.000 0.814 12 L CB 1.229 43.395 42.059 0.178 0.000 1.203 12 L HN 0.925 nan 8.230 nan 0.000 0.423 13 G N 2.106 110.980 108.800 0.123 0.000 2.141 13 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.195 13 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.195 13 G C 0.782 175.702 174.900 0.033 0.000 1.012 13 G CA 0.123 45.254 45.100 0.051 0.000 0.696 13 G HN 0.808 nan 8.290 nan 0.000 0.508 14 A N -0.122 122.722 122.820 0.040 0.000 2.067 14 A HA 0.312 4.632 4.320 -0.000 0.000 0.219 14 A C 2.404 179.999 177.584 0.019 0.000 1.158 14 A CA 2.410 54.469 52.037 0.037 0.000 0.661 14 A CB -0.243 18.791 19.000 0.057 0.000 0.801 14 A HN 0.994 nan 8.150 nan 0.000 0.452 15 S N -0.405 115.303 115.700 0.013 0.000 2.562 15 S HA 0.226 4.696 4.470 -0.000 0.000 0.221 15 S C 1.224 175.828 174.600 0.006 0.000 0.975 15 S CA 0.243 58.454 58.200 0.019 0.000 0.918 15 S CB -0.104 63.134 63.200 0.063 0.000 0.772 15 S HN 0.743 nan 8.310 nan 0.000 0.531 16 G N 0.511 109.315 108.800 0.007 0.000 2.588 16 G HA2 0.450 4.410 3.960 -0.000 0.000 0.278 16 G HA3 0.450 4.410 3.960 -0.000 0.000 0.278 16 G C 1.131 176.027 174.900 -0.007 0.000 1.307 16 G CA -0.146 44.955 45.100 0.001 0.000 1.016 16 G HN 0.257 nan 8.290 nan 0.000 0.503 17 G N -0.590 108.205 108.800 -0.008 0.000 2.476 17 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 17 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 17 G C 1.645 176.543 174.900 -0.003 0.000 1.164 17 G CA 1.172 46.268 45.100 -0.007 0.000 0.768 17 G HN 0.470 nan 8.290 nan 0.000 0.560 18 I N 0.945 121.514 120.570 -0.002 0.000 2.277 18 I HA 0.031 4.201 4.170 -0.000 0.000 0.243 18 I C 3.115 179.231 176.117 -0.001 0.000 1.094 18 I CA 0.829 62.127 61.300 -0.002 0.000 1.393 18 I CB -0.525 37.469 38.000 -0.009 0.000 1.078 18 I HN 0.228 nan 8.210 nan 0.000 0.417 19 G N 0.156 108.957 108.800 0.002 0.000 2.442 19 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 19 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 19 G C 1.586 176.491 174.900 0.008 0.000 1.141 19 G CA 0.538 45.643 45.100 0.008 0.000 0.763 19 G HN 0.381 nan 8.290 nan 0.000 0.554 20 Q N 0.224 120.025 119.800 0.002 0.000 1.990 20 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 20 Q C 0.120 176.124 176.000 0.007 0.000 0.980 20 Q CA 1.643 57.447 55.803 0.001 0.000 0.832 20 Q CB -0.703 28.028 28.738 -0.012 0.000 0.897 20 Q HN 0.427 nan 8.270 nan 0.000 0.427 21 P HA -0.154 nan 4.420 nan 0.000 0.219 21 P C 1.555 178.866 177.300 0.018 0.000 1.150 21 P CA 0.936 64.047 63.100 0.018 0.000 0.814 21 P CB -0.056 31.657 31.700 0.022 0.000 0.787 22 L N 0.585 121.811 121.223 0.004 0.000 2.012 22 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 22 L C 2.322 179.191 176.870 -0.002 0.000 1.073 22 L CA 2.133 56.964 54.840 -0.015 0.000 0.748 22 L CB -1.503 40.539 42.059 -0.028 0.000 0.891 22 L HN -0.143 nan 8.230 nan 0.000 0.431 23 S N -0.407 115.301 115.700 0.013 0.000 2.382 23 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 23 S C 1.805 176.430 174.600 0.041 0.000 1.027 23 S CA 1.373 59.590 58.200 0.028 0.000 0.991 23 S CB -0.635 62.583 63.200 0.030 0.000 0.823 23 S HN 0.481 nan 8.310 nan 0.000 0.469 24 L N 2.141 123.386 121.223 0.036 0.000 1.989 24 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 24 L C 1.951 178.864 176.870 0.073 0.000 1.071 24 L CA 1.733 56.601 54.840 0.046 0.000 0.749 24 L CB -0.767 41.315 42.059 0.038 0.000 0.890 24 L HN 0.285 nan 8.230 nan 0.000 0.431 25 L N -1.359 119.912 121.223 0.080 0.000 2.083 25 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 25 L C 2.548 179.562 176.870 0.240 0.000 1.083 25 L CA 1.188 56.111 54.840 0.138 0.000 0.752 25 L CB -0.543 41.573 42.059 0.095 0.000 0.899 25 L HN 0.341 nan 8.230 nan 0.000 0.433 26 L N -0.190 121.130 121.223 0.160 0.000 2.027 26 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 26 L C 2.684 179.657 176.870 0.171 0.000 1.074 26 L CA 1.027 55.997 54.840 0.217 0.000 0.745 26 L CB -0.432 41.685 42.059 0.097 0.000 0.898 26 L HN 0.173 nan 8.230 nan 0.000 0.433 27 K N 0.672 121.136 120.400 0.107 0.000 2.097 27 K HA -0.162 4.157 4.320 -0.000 0.000 0.206 27 K C 1.706 178.346 176.600 0.067 0.000 1.049 27 K CA 1.457 57.790 56.287 0.077 0.000 0.933 27 K CB -0.235 32.300 32.500 0.058 0.000 0.717 27 K HN 0.169 nan 8.250 nan 0.000 0.442 28 N N 0.198 118.944 118.700 0.077 0.000 2.443 28 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 28 N C -0.049 175.465 175.510 0.006 0.000 1.037 28 N CA 0.516 53.595 53.050 0.049 0.000 0.896 28 N CB -0.158 38.366 38.487 0.062 0.000 0.959 28 N HN 0.144 nan 8.380 nan 0.000 0.442 29 S N 1.225 116.927 115.700 0.005 0.000 2.499 29 S HA 0.265 4.735 4.470 -0.000 0.000 0.279 29 S C -1.627 172.911 174.600 -0.104 0.000 1.219 29 S CA -1.590 56.524 58.200 -0.145 0.000 1.062 29 S CB 1.318 64.315 63.200 -0.338 0.000 0.978 29 S HN 0.025 nan 8.310 nan 0.000 0.489 30 P HA 0.025 nan 4.420 nan 0.000 0.237 30 P C 1.117 178.368 177.300 -0.081 0.000 1.178 30 P CA 0.463 63.513 63.100 -0.083 0.000 0.766 30 P CB 0.069 31.719 31.700 -0.083 0.000 0.876 31 L N -0.804 120.344 121.223 -0.124 0.000 2.465 31 L HA 0.028 4.368 4.340 -0.000 0.000 0.224 31 L C 0.760 177.630 176.870 0.000 0.000 1.145 31 L CA 0.499 55.294 54.840 -0.076 0.000 0.834 31 L CB -0.123 41.868 42.059 -0.114 0.000 0.944 31 L HN -0.198 nan 8.230 nan 0.000 0.451 32 V N -0.337 119.589 119.914 0.021 0.000 2.347 32 V HA 0.116 4.236 4.120 -0.000 0.000 0.280 32 V C 1.001 177.116 176.094 0.035 0.000 1.021 32 V CA 0.013 62.346 62.300 0.055 0.000 0.847 32 V CB 1.527 33.407 31.823 0.095 0.000 0.990 32 V HN 0.225 nan 8.190 nan 0.000 0.444 33 S N 3.935 119.654 115.700 0.033 0.000 2.470 33 S HA 0.201 4.671 4.470 -0.000 0.000 0.222 33 S C 0.816 175.439 174.600 0.038 0.000 1.024 33 S CA 0.002 58.219 58.200 0.029 0.000 0.931 33 S CB 0.327 63.541 63.200 0.023 0.000 0.791 33 S HN 0.639 nan 8.310 nan 0.000 0.513 34 R N 0.019 120.548 120.500 0.047 0.000 2.564 34 R HA 0.576 4.916 4.340 -0.000 0.000 0.284 34 R C -2.399 173.942 176.300 0.068 0.000 1.031 34 R CA -0.785 55.349 56.100 0.057 0.000 0.904 34 R CB 1.633 31.968 30.300 0.058 0.000 1.199 34 R HN 0.288 nan 8.270 nan 0.000 0.443 35 L N 3.919 125.188 121.223 0.078 0.000 2.372 35 L HA 0.465 4.805 4.340 -0.000 0.000 0.273 35 L C -0.987 175.952 176.870 0.115 0.000 0.989 35 L CA -0.031 54.861 54.840 0.086 0.000 0.841 35 L CB 1.877 43.981 42.059 0.076 0.000 1.225 35 L HN 0.705 nan 8.230 nan 0.000 0.414 36 T N 3.480 118.117 114.554 0.139 0.000 2.771 36 T HA 0.687 5.037 4.350 -0.000 0.000 0.281 36 T C -0.263 174.572 174.700 0.225 0.000 0.982 36 T CA -0.608 61.632 62.100 0.233 0.000 0.978 36 T CB 0.818 69.822 68.868 0.226 0.000 0.930 36 T HN 0.470 nan 8.240 nan 0.000 0.447 37 L N 3.697 125.086 121.223 0.277 0.000 2.322 37 L HA 0.613 4.953 4.340 -0.000 0.000 0.281 37 L C -0.949 176.116 176.870 0.326 0.000 1.014 37 L CA -1.287 53.687 54.840 0.223 0.000 0.815 37 L CB 1.459 43.593 42.059 0.124 0.000 1.247 37 L HN 0.710 nan 8.230 nan 0.000 0.421 38 Y N 2.788 123.166 120.300 0.130 0.000 2.462 38 Y HA 0.623 5.173 4.550 -0.000 0.000 0.346 38 Y C -0.925 175.021 175.900 0.077 0.000 0.976 38 Y CA -0.497 57.675 58.100 0.121 0.000 1.044 38 Y CB 1.834 40.337 38.460 0.072 0.000 1.230 38 Y HN 0.605 nan 8.280 nan 0.000 0.455 39 D N 3.076 122.936 120.400 -0.901 0.000 2.738 39 D HA 0.174 4.814 4.640 -0.000 0.000 0.308 39 D C -0.010 175.845 176.300 -0.741 0.000 1.311 39 D CA -0.244 53.375 54.000 -0.635 0.000 0.799 39 D CB 1.303 41.971 40.800 -0.219 0.000 1.332 39 D HN 0.657 nan 8.370 nan 0.000 0.441 40 I N -1.409 118.940 120.570 -0.369 0.000 3.860 40 I HA 0.582 4.752 4.170 -0.000 0.000 0.319 40 I C 0.458 176.461 176.117 -0.190 0.000 1.279 40 I CA 0.013 61.174 61.300 -0.231 0.000 1.220 40 I CB 0.443 38.378 38.000 -0.107 0.000 1.027 40 I HN 0.256 nan 8.210 nan 0.000 0.428 41 A N 0.157 122.859 122.820 -0.197 0.000 2.549 41 A HA 0.632 4.952 4.320 -0.000 0.000 0.297 41 A C 0.123 177.597 177.584 -0.184 0.000 1.061 41 A CA -0.299 51.565 52.037 -0.289 0.000 0.690 41 A CB 0.554 19.338 19.000 -0.359 0.000 1.287 41 A HN 0.365 nan 8.150 nan 0.000 0.402 42 H N 0.085 119.115 119.070 -0.068 0.000 3.641 42 H HA -0.215 4.341 4.556 -0.000 0.000 0.193 42 H C 1.544 176.835 175.328 -0.062 0.000 1.013 42 H CA 1.971 57.985 56.048 -0.057 0.000 1.212 42 H CB -2.254 27.478 29.762 -0.049 0.000 1.089 42 H HN 0.868 nan 8.280 nan 0.000 0.339 43 T N -0.585 113.971 114.554 0.004 0.000 2.746 43 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 43 T C -0.653 174.034 174.700 -0.021 0.000 1.039 43 T CA 1.498 63.590 62.100 -0.012 0.000 1.142 43 T CB -0.970 67.872 68.868 -0.043 0.000 0.866 43 T HN 0.310 nan 8.240 nan 0.000 0.444 44 P HA -0.061 nan 4.420 nan 0.000 0.216 44 P C 1.907 179.184 177.300 -0.039 0.000 1.153 44 P CA 1.410 64.480 63.100 -0.051 0.000 0.858 44 P CB -0.611 31.060 31.700 -0.049 0.000 0.789 45 G N -0.602 108.189 108.800 -0.015 0.000 2.408 45 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 45 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 45 G C 1.607 176.483 174.900 -0.041 0.000 1.150 45 G CA 0.615 45.702 45.100 -0.022 0.000 0.776 45 G HN 0.156 nan 8.290 nan 0.000 0.542 46 V N 1.525 121.425 119.914 -0.023 0.000 2.358 46 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 46 V C 3.313 179.383 176.094 -0.040 0.000 1.047 46 V CA 1.959 64.241 62.300 -0.029 0.000 1.035 46 V CB -0.826 30.992 31.823 -0.008 0.000 0.658 46 V HN 0.464 nan 8.190 nan 0.000 0.452 47 A N 0.091 122.888 122.820 -0.037 0.000 1.902 47 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 47 A C 2.448 179.990 177.584 -0.070 0.000 1.181 47 A CA 2.150 54.161 52.037 -0.042 0.000 0.623 47 A CB -0.839 18.130 19.000 -0.051 0.000 0.818 47 A HN 0.565 nan 8.150 nan 0.000 0.443 48 A N 0.007 122.770 122.820 -0.095 0.000 1.883 48 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 48 A C 1.951 179.347 177.584 -0.313 0.000 1.186 48 A CA 2.196 54.141 52.037 -0.154 0.000 0.624 48 A CB -0.724 18.199 19.000 -0.127 0.000 0.822 48 A HN 0.540 nan 8.150 nan 0.000 0.444 49 D N 0.145 120.400 120.400 -0.242 0.000 2.108 49 D HA -0.162 4.478 4.640 -0.000 0.000 0.190 49 D C 1.897 178.091 176.300 -0.176 0.000 0.995 49 D CA 1.683 55.537 54.000 -0.244 0.000 0.834 49 D CB -0.428 40.298 40.800 -0.124 0.000 0.967 49 D HN 0.393 nan 8.370 nan 0.000 0.446 50 L N 0.663 121.834 121.223 -0.086 0.000 2.079 50 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 50 L C 2.675 179.548 176.870 0.005 0.000 1.081 50 L CA 1.437 56.263 54.840 -0.024 0.000 0.752 50 L CB -0.601 41.456 42.059 -0.003 0.000 0.896 50 L HN 0.144 nan 8.230 nan 0.000 0.433 51 S N -1.553 114.141 115.700 -0.010 0.000 2.440 51 S HA -0.237 4.233 4.470 -0.000 0.000 0.238 51 S C 1.629 176.337 174.600 0.180 0.000 1.010 51 S CA 1.047 59.286 58.200 0.065 0.000 0.972 51 S CB -0.784 62.453 63.200 0.062 0.000 0.774 51 S HN 0.580 nan 8.310 nan 0.000 0.501 52 H N 0.045 119.118 119.070 0.005 0.000 2.547 52 H HA 0.319 4.875 4.556 -0.000 0.000 0.272 52 H C 0.230 175.562 175.328 0.006 0.000 0.989 52 H CA -0.063 55.988 56.048 0.004 0.000 1.214 52 H CB 0.044 29.808 29.762 0.003 0.000 1.389 52 H HN 0.413 nan 8.280 nan 0.000 0.577 53 I N 2.564 123.208 120.570 0.124 0.000 2.529 53 I HA -0.082 4.088 4.170 -0.000 0.000 0.284 53 I C 1.074 177.222 176.117 0.052 0.000 1.082 53 I CA 0.137 61.480 61.300 0.073 0.000 1.406 53 I CB 0.898 38.931 38.000 0.055 0.000 1.405 53 I HN 0.350 nan 8.210 nan 0.000 0.548 54 E N 4.549 124.771 120.200 0.036 0.000 2.705 54 E HA 0.047 4.397 4.350 -0.000 0.000 0.272 54 E C -0.321 176.289 176.600 0.016 0.000 1.528 54 E CA -0.376 56.036 56.400 0.021 0.000 1.750 54 E CB -0.480 29.228 29.700 0.013 0.000 1.439 54 E HN 0.677 nan 8.360 nan 0.000 0.449 55 T N -2.888 111.678 114.554 0.020 0.000 2.907 55 T HA 0.234 4.584 4.350 -0.000 0.000 0.290 55 T C 0.868 175.578 174.700 0.016 0.000 1.066 55 T CA -0.433 61.675 62.100 0.013 0.000 1.012 55 T CB 1.867 70.744 68.868 0.015 0.000 1.184 55 T HN 0.078 nan 8.240 nan 0.000 0.522 56 K N -0.336 120.070 120.400 0.010 0.000 2.228 56 K HA 0.382 4.702 4.320 -0.000 0.000 0.202 56 K C 1.165 177.777 176.600 0.021 0.000 1.051 56 K CA 0.424 56.718 56.287 0.012 0.000 0.960 56 K CB -1.348 31.155 32.500 0.005 0.000 0.743 56 K HN 1.158 nan 8.250 nan 0.000 0.458 57 A N 1.429 124.265 122.820 0.026 0.000 2.545 57 A HA 0.524 4.844 4.320 -0.000 0.000 0.253 57 A C 0.654 178.262 177.584 0.039 0.000 1.074 57 A CA 0.215 52.273 52.037 0.036 0.000 0.760 57 A CB -0.802 18.225 19.000 0.045 0.000 1.005 57 A HN 0.917 nan 8.150 nan 0.000 0.506 58 A N 3.538 126.382 122.820 0.040 0.000 2.444 58 A HA 0.494 4.814 4.320 -0.000 0.000 0.273 58 A C 0.163 177.777 177.584 0.050 0.000 1.136 58 A CA -0.192 51.870 52.037 0.042 0.000 0.799 58 A CB -0.187 18.837 19.000 0.040 0.000 1.081 58 A HN 1.006 nan 8.150 nan 0.000 0.509 59 V N 4.085 124.026 119.914 0.044 0.000 2.472 59 V HA 0.449 4.569 4.120 -0.000 0.000 0.290 59 V C 0.218 176.325 176.094 0.023 0.000 1.037 59 V CA -0.406 61.920 62.300 0.043 0.000 0.908 59 V CB 1.282 33.124 31.823 0.032 0.000 0.985 59 V HN 0.884 nan 8.190 nan 0.000 0.454 60 K N 2.528 122.946 120.400 0.031 0.000 2.513 60 K HA 0.640 4.960 4.320 -0.000 0.000 0.251 60 K C -0.251 176.282 176.600 -0.111 0.000 0.939 60 K CA -0.553 55.699 56.287 -0.059 0.000 0.793 60 K CB 2.645 35.147 32.500 0.002 0.000 1.241 60 K HN 0.887 nan 8.250 nan 0.000 0.431 61 G N 1.858 110.484 108.800 -0.290 0.000 2.416 61 G HA2 0.621 4.581 3.960 -0.000 0.000 0.329 61 G HA3 0.621 4.581 3.960 -0.000 0.000 0.329 61 G C -1.470 173.131 174.900 -0.498 0.000 1.173 61 G CA -0.280 44.691 45.100 -0.214 0.000 0.929 61 G HN 0.392 nan 8.290 nan 0.000 0.475 62 Y N -0.031 120.311 120.300 0.070 0.000 2.477 62 Y HA 0.627 5.177 4.550 -0.000 0.000 0.347 62 Y C -0.479 175.442 175.900 0.034 0.000 0.981 62 Y CA -1.004 57.165 58.100 0.115 0.000 1.033 62 Y CB 2.875 41.481 38.460 0.244 0.000 1.245 62 Y HN 0.508 nan 8.280 nan 0.000 0.455 63 L N 2.432 123.749 121.223 0.156 0.000 2.441 63 L HA 0.878 5.218 4.340 -0.000 0.000 0.270 63 L C -0.257 176.652 176.870 0.064 0.000 0.973 63 L CA 0.138 54.957 54.840 -0.035 0.000 0.842 63 L CB 1.488 43.514 42.059 -0.055 0.000 1.239 63 L HN 0.820 nan 8.230 nan 0.000 0.406 64 G N 4.892 113.704 108.800 0.020 0.000 2.705 64 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 64 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 64 G C -2.369 172.736 174.900 0.342 0.000 1.285 64 G CA -0.385 44.803 45.100 0.147 0.000 0.800 64 G HN 0.506 nan 8.290 nan 0.000 0.611 65 P HA -0.095 nan 4.420 nan 0.000 0.219 65 P C 1.377 178.725 177.300 0.079 0.000 1.146 65 P CA 1.862 65.061 63.100 0.166 0.000 0.808 65 P CB 0.058 31.823 31.700 0.109 0.000 0.779 66 E N 0.639 120.891 120.200 0.085 0.000 2.130 66 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 66 E C 2.074 178.702 176.600 0.046 0.000 0.998 66 E CA 1.323 57.754 56.400 0.053 0.000 0.806 66 E CB -1.152 28.581 29.700 0.055 0.000 0.738 66 E HN 0.463 nan 8.360 nan 0.000 0.459 67 Q N -0.463 119.407 119.800 0.117 0.000 2.408 67 Q HA 0.131 4.471 4.340 -0.000 0.000 0.205 67 Q C 1.752 177.751 176.000 -0.001 0.000 0.919 67 Q CA -0.094 55.804 55.803 0.159 0.000 0.932 67 Q CB 0.115 29.052 28.738 0.333 0.000 1.058 67 Q HN 0.188 nan 8.270 nan 0.000 0.517 68 L N 1.914 123.060 121.223 -0.128 0.000 2.012 68 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 68 L C -1.008 175.580 176.870 -0.470 0.000 1.073 68 L CA 2.037 56.569 54.840 -0.514 0.000 0.748 68 L CB -1.147 40.508 42.059 -0.674 0.000 0.891 68 L HN 0.007 nan 8.230 nan 0.000 0.431 69 P HA -0.144 nan 4.420 nan 0.000 0.216 69 P C 0.979 177.975 177.300 -0.507 0.000 1.153 69 P CA 1.748 64.440 63.100 -0.679 0.000 0.858 69 P CB -0.118 31.078 31.700 -0.840 0.000 0.789 70 D N -1.445 118.712 120.400 -0.405 0.000 2.178 70 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 70 D C 1.993 177.892 176.300 -0.669 0.000 0.980 70 D CA 0.793 54.576 54.000 -0.363 0.000 0.842 70 D CB -1.115 39.611 40.800 -0.125 0.000 0.948 70 D HN 0.167 nan 8.370 nan 0.000 0.472 71 C N 0.229 118.905 119.300 -1.040 0.000 2.435 71 C HA 0.003 4.463 4.460 -0.000 0.000 0.279 71 C C 2.529 177.279 174.990 -0.400 0.000 1.321 71 C CA 0.331 58.727 59.018 -1.036 0.000 1.752 71 C CB -1.122 26.172 27.740 -0.742 0.000 1.959 71 C HN 0.263 nan 8.230 nan 0.000 0.500 72 L N -0.297 120.735 121.223 -0.317 0.000 2.354 72 L HA 0.137 4.477 4.340 -0.000 0.000 0.212 72 L C 1.004 177.823 176.870 -0.085 0.000 1.091 72 L CA 0.322 55.071 54.840 -0.152 0.000 0.828 72 L CB -0.404 41.588 42.059 -0.112 0.000 0.973 72 L HN 0.063 nan 8.230 nan 0.000 0.461 73 K N 0.648 120.979 120.400 -0.115 0.000 2.472 73 K HA 0.206 4.526 4.320 -0.000 0.000 0.280 73 K C 1.020 177.608 176.600 -0.021 0.000 1.028 73 K CA 1.037 57.294 56.287 -0.050 0.000 1.045 73 K CB 0.300 32.762 32.500 -0.064 0.000 0.902 73 K HN 0.246 nan 8.250 nan 0.000 0.478 74 G N 2.077 110.880 108.800 0.005 0.000 2.199 74 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 74 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 74 G C 0.295 175.208 174.900 0.022 0.000 0.982 74 G CA -0.024 45.085 45.100 0.015 0.000 0.632 74 G HN 0.660 nan 8.290 nan 0.000 0.529 75 C N 1.548 120.860 119.300 0.020 0.000 2.653 75 C HA 0.376 4.836 4.460 -0.000 0.000 0.421 75 C C 1.652 176.667 174.990 0.042 0.000 1.334 75 C CA 0.315 59.352 59.018 0.030 0.000 1.885 75 C CB 0.574 28.331 27.740 0.028 0.000 2.645 75 C HN 0.491 nan 8.230 nan 0.000 0.601 76 D N 0.670 121.095 120.400 0.043 0.000 2.240 76 D HA 0.078 4.718 4.640 -0.000 0.000 0.206 76 D C 0.046 176.380 176.300 0.056 0.000 0.963 76 D CA 1.168 55.195 54.000 0.045 0.000 0.863 76 D CB 0.400 41.222 40.800 0.036 0.000 0.973 76 D HN 0.355 nan 8.370 nan 0.000 0.501 77 V N 1.298 121.244 119.914 0.055 0.000 2.733 77 V HA 0.284 4.404 4.120 -0.000 0.000 0.306 77 V C -0.493 175.640 176.094 0.064 0.000 1.084 77 V CA -0.815 61.522 62.300 0.062 0.000 0.905 77 V CB 2.907 34.753 31.823 0.038 0.000 1.010 77 V HN -0.269 nan 8.190 nan 0.000 0.424 78 V N 5.022 124.984 119.914 0.080 0.000 2.448 78 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 78 V C -0.373 175.768 176.094 0.078 0.000 1.025 78 V CA -0.636 61.709 62.300 0.074 0.000 0.859 78 V CB 1.959 33.831 31.823 0.081 0.000 0.988 78 V HN 0.622 nan 8.190 nan 0.000 0.431 79 V N 5.939 125.891 119.914 0.062 0.000 2.459 79 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 79 V C -0.179 175.944 176.094 0.049 0.000 1.029 79 V CA -0.439 61.892 62.300 0.052 0.000 0.874 79 V CB 1.902 33.742 31.823 0.027 0.000 0.985 79 V HN 0.738 nan 8.190 nan 0.000 0.438 80 I N 6.248 126.841 120.570 0.039 0.000 2.621 80 I HA 0.286 4.456 4.170 -0.000 0.000 0.276 80 I C -1.702 174.425 176.117 0.016 0.000 1.118 80 I CA -1.423 59.901 61.300 0.040 0.000 1.159 80 I CB 1.953 39.981 38.000 0.046 0.000 1.357 80 I HN 0.467 nan 8.210 nan 0.000 0.513 81 P HA -0.016 nan 4.420 nan 0.000 0.241 81 P C 0.738 178.042 177.300 0.008 0.000 1.191 81 P CA 0.278 63.378 63.100 -0.000 0.000 0.771 81 P CB 0.229 31.927 31.700 -0.002 0.000 0.929 82 A N 0.511 123.347 122.820 0.027 0.000 2.561 82 A HA 0.422 4.742 4.320 -0.000 0.000 0.251 82 A C 0.901 178.489 177.584 0.007 0.000 1.062 82 A CA 1.035 53.089 52.037 0.030 0.000 0.761 82 A CB -1.040 17.999 19.000 0.064 0.000 0.986 82 A HN 0.409 nan 8.150 nan 0.000 0.510 83 G N 0.406 109.205 108.800 -0.002 0.000 2.347 83 G HA2 0.442 4.402 3.960 -0.000 0.000 0.303 83 G HA3 0.442 4.402 3.960 -0.000 0.000 0.303 83 G C -1.173 173.717 174.900 -0.016 0.000 1.481 83 G CA -0.395 44.694 45.100 -0.019 0.000 0.914 83 G HN 1.095 nan 8.290 nan 0.000 0.638 84 V N 2.831 122.731 119.914 -0.023 0.000 2.530 84 V HA 0.548 4.668 4.120 -0.000 0.000 0.282 84 V C -1.312 174.774 176.094 -0.013 0.000 1.048 84 V CA -0.694 61.596 62.300 -0.016 0.000 0.997 84 V CB 1.324 33.135 31.823 -0.020 0.000 0.987 84 V HN 0.706 nan 8.190 nan 0.000 0.477 85 P HA 0.415 nan 4.420 nan 0.000 0.283 85 P C -0.733 176.565 177.300 -0.003 0.000 1.278 85 P CA -0.960 62.138 63.100 -0.004 0.000 0.834 85 P CB 1.186 32.886 31.700 -0.001 0.000 1.150 86 R N 0.638 121.137 120.500 -0.001 0.000 2.594 86 R HA 0.253 4.593 4.340 -0.000 0.000 0.272 86 R C 0.628 176.927 176.300 -0.001 0.000 1.074 86 R CA -0.272 55.827 56.100 -0.002 0.000 1.105 86 R CB 0.428 30.727 30.300 -0.003 0.000 1.008 86 R HN 0.383 nan 8.270 nan 0.000 0.472 87 K N 2.476 122.875 120.400 -0.002 0.000 2.087 87 K HA 0.301 4.621 4.320 -0.000 0.000 0.255 87 K C -2.310 174.288 176.600 -0.003 0.000 0.988 87 K CA -2.136 54.150 56.287 -0.002 0.000 0.915 87 K CB 0.821 33.320 32.500 -0.002 0.000 1.043 87 K HN 0.293 nan 8.250 nan 0.000 0.457 88 P HA -0.063 nan 4.420 nan 0.000 0.261 88 P C 0.612 177.909 177.300 -0.006 0.000 1.173 88 P CA 1.090 64.187 63.100 -0.005 0.000 0.760 88 P CB 0.263 31.960 31.700 -0.004 0.000 0.783 89 G N 2.064 110.859 108.800 -0.008 0.000 2.217 89 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 89 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 89 G C 0.215 175.110 174.900 -0.009 0.000 0.990 89 G CA -0.236 44.859 45.100 -0.008 0.000 0.627 89 G HN 0.454 nan 8.290 nan 0.000 0.522 90 M N 2.025 121.620 119.600 -0.008 0.000 2.255 90 M HA 0.475 4.955 4.480 -0.000 0.000 0.336 90 M C 1.244 177.536 176.300 -0.014 0.000 1.135 90 M CA 0.457 55.752 55.300 -0.008 0.000 1.145 90 M CB 1.022 33.619 32.600 -0.005 0.000 1.473 90 M HN 0.420 nan 8.290 nan 0.000 0.462 91 T N -1.220 113.325 114.554 -0.015 0.000 2.927 91 T HA 0.399 4.749 4.350 -0.000 0.000 0.281 91 T C 0.884 175.573 174.700 -0.019 0.000 0.998 91 T CA -0.832 61.254 62.100 -0.024 0.000 1.019 91 T CB 1.254 70.105 68.868 -0.027 0.000 1.061 91 T HN 0.680 nan 8.240 nan 0.000 0.518 92 R N 0.207 120.689 120.500 -0.030 0.000 2.120 92 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 92 R C 1.927 178.230 176.300 0.004 0.000 1.123 92 R CA 1.412 57.502 56.100 -0.018 0.000 0.975 92 R CB -0.286 29.993 30.300 -0.035 0.000 0.866 92 R HN 0.713 nan 8.270 nan 0.000 0.446 93 D N 0.786 121.183 120.400 -0.005 0.000 2.218 93 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 93 D C 0.956 177.286 176.300 0.049 0.000 0.976 93 D CA 1.056 55.065 54.000 0.015 0.000 0.853 93 D CB -0.005 40.776 40.800 -0.033 0.000 0.939 93 D HN 0.169 nan 8.370 nan 0.000 0.481 94 D N 0.294 120.709 120.400 0.025 0.000 2.309 94 D HA -0.089 4.551 4.640 -0.000 0.000 0.212 94 D C 2.012 178.335 176.300 0.038 0.000 0.968 94 D CA 0.281 54.298 54.000 0.029 0.000 0.882 94 D CB -0.005 40.801 40.800 0.011 0.000 0.918 94 D HN 0.349 nan 8.370 nan 0.000 0.503 95 L N -0.431 120.814 121.223 0.037 0.000 2.554 95 L HA 0.022 4.362 4.340 -0.000 0.000 0.226 95 L C 2.019 178.891 176.870 0.004 0.000 1.137 95 L CA -0.158 54.689 54.840 0.012 0.000 0.863 95 L CB -0.250 41.807 42.059 -0.004 0.000 0.985 95 L HN -0.079 nan 8.230 nan 0.000 0.451 96 F N 1.759 121.657 119.950 -0.087 0.000 2.095 96 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 96 F C 2.329 178.024 175.800 -0.174 0.000 1.104 96 F CA 1.708 59.629 58.000 -0.132 0.000 1.232 96 F CB -0.147 38.782 39.000 -0.119 0.000 0.987 96 F HN 0.130 nan 8.300 nan 0.000 0.475 97 N N -0.481 118.202 118.700 -0.029 0.000 2.289 97 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 97 N C 1.938 177.333 175.510 -0.192 0.000 1.016 97 N CA 1.632 54.621 53.050 -0.102 0.000 0.872 97 N CB -0.671 37.852 38.487 0.060 0.000 0.973 97 N HN 0.377 nan 8.380 nan 0.000 0.433 98 T N 0.477 114.937 114.554 -0.156 0.000 2.901 98 T HA 0.061 4.411 4.350 -0.000 0.000 0.252 98 T C 1.377 175.960 174.700 -0.194 0.000 1.035 98 T CA 0.710 62.734 62.100 -0.128 0.000 1.142 98 T CB 0.071 68.900 68.868 -0.066 0.000 0.869 98 T HN 0.113 nan 8.240 nan 0.000 0.442 99 N N 1.381 119.931 118.700 -0.250 0.000 2.416 99 N HA 0.209 4.949 4.740 -0.000 0.000 0.177 99 N C 1.974 177.251 175.510 -0.388 0.000 1.036 99 N CA 0.877 53.781 53.050 -0.244 0.000 0.901 99 N CB -0.499 37.887 38.487 -0.168 0.000 0.976 99 N HN 0.457 nan 8.380 nan 0.000 0.444 100 A N 0.774 123.139 122.820 -0.760 0.000 1.869 100 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 100 A C 2.336 179.575 177.584 -0.574 0.000 1.203 100 A CA 2.360 53.727 52.037 -1.117 0.000 0.638 100 A CB -1.268 16.324 19.000 -2.347 0.000 0.831 100 A HN 0.287 nan 8.150 nan 0.000 0.450 101 T N 0.073 114.424 114.554 -0.338 0.000 2.821 101 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 101 T C 1.801 176.514 174.700 0.021 0.000 1.046 101 T CA 1.391 63.525 62.100 0.057 0.000 1.139 101 T CB -0.403 68.529 68.868 0.108 0.000 0.871 101 T HN 0.414 nan 8.240 nan 0.000 0.454 102 I N 0.679 121.221 120.570 -0.047 0.000 2.142 102 I HA -0.167 4.003 4.170 -0.000 0.000 0.240 102 I C 2.478 178.599 176.117 0.007 0.000 1.078 102 I CA 1.061 62.355 61.300 -0.009 0.000 1.343 102 I CB -0.459 37.524 38.000 -0.028 0.000 1.046 102 I HN 0.086 nan 8.210 nan 0.000 0.405 103 V N 1.062 120.957 119.914 -0.031 0.000 2.295 103 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 103 V C 2.736 178.861 176.094 0.051 0.000 1.049 103 V CA 2.002 64.301 62.300 -0.001 0.000 1.024 103 V CB -1.088 30.709 31.823 -0.042 0.000 0.648 103 V HN 0.509 nan 8.190 nan 0.000 0.447 104 A N -0.119 122.749 122.820 0.079 0.000 1.892 104 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 104 A C 2.398 180.046 177.584 0.106 0.000 1.188 104 A CA 2.827 54.954 52.037 0.150 0.000 0.631 104 A CB -1.067 18.112 19.000 0.297 0.000 0.822 104 A HN 0.529 nan 8.150 nan 0.000 0.447 105 T N 0.248 114.853 114.554 0.086 0.000 2.812 105 T HA -0.010 4.340 4.350 -0.000 0.000 0.264 105 T C 1.830 176.550 174.700 0.034 0.000 1.042 105 T CA 1.385 63.521 62.100 0.060 0.000 1.140 105 T CB -0.338 68.567 68.868 0.061 0.000 0.870 105 T HN 0.364 nan 8.240 nan 0.000 0.445 106 L N 1.367 122.614 121.223 0.041 0.000 2.056 106 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 106 L C 3.098 179.984 176.870 0.027 0.000 1.078 106 L CA 1.581 56.434 54.840 0.021 0.000 0.749 106 L CB -1.208 40.879 42.059 0.046 0.000 0.901 106 L HN 0.428 nan 8.230 nan 0.000 0.433 107 T N -2.599 111.998 114.554 0.073 0.000 2.915 107 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 107 T C 1.920 176.620 174.700 -0.000 0.000 1.071 107 T CA 0.831 63.024 62.100 0.155 0.000 1.132 107 T CB -0.246 68.772 68.868 0.251 0.000 0.878 107 T HN 0.291 nan 8.240 nan 0.000 0.479 108 A N 1.811 124.581 122.820 -0.083 0.000 1.930 108 A HA 0.366 4.686 4.320 -0.000 0.000 0.217 108 A C 2.823 180.185 177.584 -0.371 0.000 1.175 108 A CA 1.701 53.554 52.037 -0.306 0.000 0.627 108 A CB -1.366 17.597 19.000 -0.060 0.000 0.815 108 A HN 0.734 nan 8.150 nan 0.000 0.443 109 A N -0.789 121.935 122.820 -0.161 0.000 1.877 109 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 109 A C 2.313 179.832 177.584 -0.109 0.000 1.186 109 A CA 1.674 53.658 52.037 -0.088 0.000 0.620 109 A CB -1.340 17.638 19.000 -0.036 0.000 0.822 109 A HN 0.605 nan 8.150 nan 0.000 0.443 110 C N -0.896 118.351 119.300 -0.087 0.000 2.413 110 C HA -0.022 4.438 4.460 -0.000 0.000 0.276 110 C C 3.315 178.166 174.990 -0.232 0.000 1.236 110 C CA 0.884 59.889 59.018 -0.022 0.000 1.735 110 C CB -1.454 26.403 27.740 0.195 0.000 2.031 110 C HN 0.705 nan 8.230 nan 0.000 0.474 111 A N -0.088 122.329 122.820 -0.672 0.000 1.940 111 A HA -0.258 4.061 4.320 -0.000 0.000 0.219 111 A C 2.063 179.272 177.584 -0.624 0.000 1.176 111 A CA 1.841 53.211 52.037 -1.111 0.000 0.631 111 A CB -0.564 17.520 19.000 -1.526 0.000 0.814 111 A HN 0.782 nan 8.150 nan 0.000 0.446 112 Q N -1.886 117.563 119.800 -0.584 0.000 2.137 112 Q HA -0.071 4.269 4.340 -0.000 0.000 0.198 112 Q C 1.621 177.298 176.000 -0.539 0.000 0.960 112 Q CA 1.301 56.767 55.803 -0.561 0.000 0.847 112 Q CB -0.000 28.292 28.738 -0.742 0.000 0.915 112 Q HN 0.791 nan 8.270 nan 0.000 0.448 113 H N -1.951 117.034 119.070 -0.142 0.000 2.885 113 H HA 0.225 4.781 4.556 -0.000 0.000 0.260 113 H C 0.528 175.815 175.328 -0.067 0.000 0.985 113 H CA 0.402 56.392 56.048 -0.098 0.000 1.210 113 H CB 0.978 30.672 29.762 -0.113 0.000 1.466 113 H HN 0.295 nan 8.280 nan 0.000 0.493 114 C N 0.648 119.969 119.300 0.034 0.000 3.392 114 C HA 0.310 4.770 4.460 -0.000 0.000 0.217 114 C C -1.814 173.222 174.990 0.076 0.000 1.222 114 C CA -1.385 57.664 59.018 0.051 0.000 1.200 114 C CB 1.102 28.879 27.740 0.061 0.000 1.818 114 C HN 0.041 nan 8.230 nan 0.000 0.586 115 P HA -0.068 nan 4.420 nan 0.000 0.226 115 P C 1.146 178.563 177.300 0.194 0.000 1.153 115 P CA 1.634 64.790 63.100 0.093 0.000 0.777 115 P CB 0.304 31.994 31.700 -0.018 0.000 0.794 116 E N -0.377 119.893 120.200 0.117 0.000 2.479 116 E HA 0.167 4.517 4.350 -0.000 0.000 0.193 116 E C 0.996 177.656 176.600 0.099 0.000 1.049 116 E CA -0.127 56.332 56.400 0.098 0.000 0.870 116 E CB 0.051 29.788 29.700 0.061 0.000 0.944 116 E HN 0.186 nan 8.360 nan 0.000 0.492 117 A N 1.635 124.528 122.820 0.120 0.000 2.425 117 A HA 0.212 4.532 4.320 -0.000 0.000 0.242 117 A C 0.679 178.330 177.584 0.111 0.000 1.077 117 A CA -0.218 51.884 52.037 0.109 0.000 0.781 117 A CB 0.187 19.254 19.000 0.112 0.000 1.020 117 A HN 0.020 nan 8.150 nan 0.000 0.494 118 M N 2.277 121.949 119.600 0.120 0.000 2.219 118 M HA 0.215 4.695 4.480 -0.000 0.000 0.353 118 M C -0.514 175.888 176.300 0.169 0.000 1.304 118 M CA 0.295 55.706 55.300 0.184 0.000 1.115 118 M CB -0.125 32.614 32.600 0.233 0.000 1.664 118 M HN 0.321 nan 8.290 nan 0.000 0.459 119 I N 3.733 124.395 120.570 0.154 0.000 2.382 119 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 119 I C -0.655 175.579 176.117 0.194 0.000 1.002 119 I CA -0.485 60.878 61.300 0.105 0.000 1.135 119 I CB 1.154 39.118 38.000 -0.059 0.000 1.288 119 I HN 0.624 nan 8.210 nan 0.000 0.448 120 C N 6.553 125.964 119.300 0.184 0.000 2.291 120 C HA 0.531 4.991 4.460 -0.000 0.000 0.322 120 C C 0.540 175.574 174.990 0.072 0.000 1.205 120 C CA -0.737 58.393 59.018 0.187 0.000 1.495 120 C CB 0.825 28.687 27.740 0.203 0.000 2.127 120 C HN 0.483 nan 8.230 nan 0.000 0.452 121 V N 5.585 125.523 119.914 0.041 0.000 2.383 121 V HA 0.305 4.425 4.120 -0.000 0.000 0.275 121 V C 0.698 176.762 176.094 -0.050 0.000 1.036 121 V CA 0.162 62.464 62.300 0.004 0.000 0.889 121 V CB 1.212 33.041 31.823 0.011 0.000 0.985 121 V HN 0.853 nan 8.190 nan 0.000 0.459 122 I N 2.973 123.510 120.570 -0.055 0.000 3.339 122 I HA 0.213 4.383 4.170 -0.000 0.000 0.285 122 I C 1.649 177.719 176.117 -0.079 0.000 1.201 122 I CA 0.306 61.549 61.300 -0.094 0.000 1.434 122 I CB 0.141 38.093 38.000 -0.079 0.000 1.152 122 I HN 0.675 nan 8.210 nan 0.000 0.443 123 A N 2.213 125.005 122.820 -0.047 0.000 2.565 123 A HA 0.020 4.340 4.320 -0.000 0.000 0.237 123 A C 0.063 177.622 177.584 -0.043 0.000 1.053 123 A CA 0.416 52.429 52.037 -0.040 0.000 0.755 123 A CB -0.197 18.782 19.000 -0.035 0.000 0.980 123 A HN 0.310 nan 8.150 nan 0.000 0.506 124 N N 1.847 120.529 118.700 -0.029 0.000 2.495 124 N HA 0.475 5.215 4.740 -0.000 0.000 0.280 124 N C -2.750 172.751 175.510 -0.015 0.000 1.168 124 N CA -1.452 51.593 53.050 -0.009 0.000 0.978 124 N CB 1.160 39.658 38.487 0.018 0.000 1.191 124 N HN 0.408 nan 8.380 nan 0.000 0.497 125 P HA 0.102 nan 4.420 nan 0.000 0.287 125 P C 0.920 178.210 177.300 -0.017 0.000 1.307 125 P CA -0.218 62.892 63.100 0.016 0.000 0.777 125 P CB 0.894 32.617 31.700 0.038 0.000 0.883 126 V N 3.389 123.271 119.914 -0.053 0.000 2.380 126 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 126 V C 2.052 177.998 176.094 -0.246 0.000 1.063 126 V CA 1.990 64.213 62.300 -0.130 0.000 1.055 126 V CB -1.167 30.548 31.823 -0.181 0.000 0.657 126 V HN 0.519 nan 8.190 nan 0.000 0.455 127 N N -0.111 118.376 118.700 -0.355 0.000 2.364 127 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 127 N C 1.884 177.367 175.510 -0.045 0.000 1.022 127 N CA 1.590 54.377 53.050 -0.438 0.000 0.883 127 N CB -0.117 38.177 38.487 -0.322 0.000 0.965 127 N HN 0.476 nan 8.380 nan 0.000 0.438 128 S N -1.198 114.505 115.700 0.005 0.000 2.514 128 S HA 0.001 4.471 4.470 -0.000 0.000 0.223 128 S C 1.933 176.595 174.600 0.103 0.000 1.046 128 S CA 0.574 58.833 58.200 0.098 0.000 0.914 128 S CB 0.144 63.471 63.200 0.211 0.000 0.807 128 S HN 0.567 nan 8.310 nan 0.000 0.497 129 T N 0.772 115.358 114.554 0.053 0.000 2.951 129 T HA 0.148 4.498 4.350 -0.000 0.000 0.268 129 T C 1.646 176.347 174.700 0.003 0.000 1.073 129 T CA 0.414 62.519 62.100 0.009 0.000 1.134 129 T CB -0.260 68.592 68.868 -0.027 0.000 0.884 129 T HN 0.137 nan 8.240 nan 0.000 0.479 130 I N 2.412 122.995 120.570 0.021 0.000 2.233 130 I HA 0.055 4.225 4.170 -0.000 0.000 0.243 130 I C -0.587 175.392 176.117 -0.229 0.000 1.093 130 I CA 0.440 61.727 61.300 -0.022 0.000 1.380 130 I CB -1.905 36.183 38.000 0.147 0.000 1.067 130 I HN 0.177 nan 8.210 nan 0.000 0.413 131 P HA -0.136 nan 4.420 nan 0.000 0.217 131 P C 2.127 179.347 177.300 -0.133 0.000 1.148 131 P CA 1.458 64.265 63.100 -0.489 0.000 0.828 131 P CB 0.034 31.506 31.700 -0.381 0.000 0.783 132 I N -1.179 119.385 120.570 -0.011 0.000 2.179 132 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 132 I C 2.064 178.227 176.117 0.077 0.000 1.088 132 I CA 1.704 63.055 61.300 0.085 0.000 1.357 132 I CB -1.071 36.993 38.000 0.108 0.000 1.051 132 I HN 0.008 nan 8.210 nan 0.000 0.409 133 T N 0.879 115.460 114.554 0.044 0.000 2.684 133 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 133 T C 2.045 176.801 174.700 0.094 0.000 1.036 133 T CA 1.604 63.753 62.100 0.083 0.000 1.148 133 T CB -0.427 68.445 68.868 0.007 0.000 0.863 133 T HN 0.496 nan 8.240 nan 0.000 0.436 134 A N 1.747 124.552 122.820 -0.025 0.000 1.883 134 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 134 A C 2.329 179.781 177.584 -0.220 0.000 1.186 134 A CA 1.406 53.329 52.037 -0.189 0.000 0.624 134 A CB -0.416 18.464 19.000 -0.200 0.000 0.822 134 A HN 0.356 nan 8.150 nan 0.000 0.444 135 E N -0.253 119.899 120.200 -0.081 0.000 2.152 135 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 135 E C 2.190 178.830 176.600 0.067 0.000 0.983 135 E CA 1.007 57.388 56.400 -0.031 0.000 0.818 135 E CB -0.478 29.230 29.700 0.013 0.000 0.758 135 E HN 0.400 nan 8.360 nan 0.000 0.467 136 V N 0.876 120.880 119.914 0.149 0.000 2.307 136 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 136 V C 2.088 178.357 176.094 0.292 0.000 1.045 136 V CA 1.500 63.932 62.300 0.220 0.000 1.024 136 V CB -0.587 31.369 31.823 0.222 0.000 0.651 136 V HN 0.098 nan 8.190 nan 0.000 0.449 137 F N 0.781 120.784 119.950 0.088 0.000 2.091 137 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 137 F C 2.396 178.287 175.800 0.152 0.000 1.103 137 F CA 1.736 59.815 58.000 0.131 0.000 1.228 137 F CB -0.541 38.580 39.000 0.202 0.000 0.984 137 F HN 0.080 nan 8.300 nan 0.000 0.477 138 K N -0.042 120.483 120.400 0.208 0.000 2.103 138 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 138 K C 2.031 178.676 176.600 0.076 0.000 1.048 138 K CA 1.409 57.764 56.287 0.114 0.000 0.930 138 K CB -0.248 32.240 32.500 -0.021 0.000 0.716 138 K HN 0.224 nan 8.250 nan 0.000 0.444 139 K N -0.013 120.424 120.400 0.062 0.000 2.147 139 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 139 K C 1.423 177.930 176.600 -0.154 0.000 1.049 139 K CA 1.266 57.525 56.287 -0.046 0.000 0.936 139 K CB -0.046 32.412 32.500 -0.070 0.000 0.722 139 K HN 0.260 nan 8.250 nan 0.000 0.446 140 H N -1.386 117.645 119.070 -0.064 0.000 2.539 140 H HA 0.163 4.719 4.556 -0.000 0.000 0.269 140 H C 0.837 176.126 175.328 -0.065 0.000 0.980 140 H CA 0.577 56.563 56.048 -0.104 0.000 1.152 140 H CB 0.763 30.398 29.762 -0.210 0.000 1.407 140 H HN 0.371 nan 8.280 nan 0.000 0.564 141 G N 0.822 109.667 108.800 0.075 0.000 2.160 141 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.251 141 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.251 141 G C 0.737 175.697 174.900 0.099 0.000 1.008 141 G CA 0.715 45.858 45.100 0.072 0.000 0.724 141 G HN 0.599 nan 8.290 nan 0.000 0.514 142 V N -3.597 116.405 119.914 0.146 0.000 3.078 142 V HA 0.540 4.660 4.120 -0.000 0.000 0.344 142 V C 0.496 176.814 176.094 0.372 0.000 1.409 142 V CA -0.701 61.703 62.300 0.172 0.000 1.146 142 V CB -0.345 31.510 31.823 0.053 0.000 1.126 142 V HN 0.639 nan 8.190 nan 0.000 0.513 143 Y N 3.062 123.504 120.300 0.237 0.000 2.496 143 Y HA 0.501 5.051 4.550 -0.000 0.000 0.334 143 Y C 0.164 176.136 175.900 0.120 0.000 1.080 143 Y CA -0.445 57.802 58.100 0.245 0.000 1.355 143 Y CB 0.462 39.028 38.460 0.175 0.000 1.193 143 Y HN 0.466 nan 8.280 nan 0.000 0.523 144 N N 8.894 127.420 118.700 -0.290 0.000 2.524 144 N HA 0.317 5.057 4.740 -0.000 0.000 0.261 144 N C -2.320 172.748 175.510 -0.737 0.000 0.998 144 N CA -2.443 50.339 53.050 -0.447 0.000 0.915 144 N CB 1.835 40.216 38.487 -0.176 0.000 1.187 144 N HN 0.359 nan 8.380 nan 0.000 0.507 145 P HA -0.015 nan 4.420 nan 0.000 0.230 145 P C 0.052 177.107 177.300 -0.409 0.000 1.158 145 P CA 0.874 63.554 63.100 -0.700 0.000 0.769 145 P CB 0.327 31.724 31.700 -0.504 0.000 0.807 146 N N 0.110 118.609 118.700 -0.334 0.000 2.521 146 N HA 0.008 4.747 4.740 -0.000 0.000 0.188 146 N C 1.163 176.491 175.510 -0.304 0.000 1.146 146 N CA 0.324 53.226 53.050 -0.247 0.000 0.893 146 N CB -0.035 38.377 38.487 -0.125 0.000 0.975 146 N HN 0.232 nan 8.380 nan 0.000 0.451 147 K N 0.152 120.317 120.400 -0.392 0.000 2.447 147 K HA 0.286 4.606 4.320 -0.000 0.000 0.205 147 K C -0.454 175.880 176.600 -0.443 0.000 1.059 147 K CA 0.044 56.157 56.287 -0.290 0.000 1.065 147 K CB 1.291 33.724 32.500 -0.112 0.000 0.885 147 K HN 0.050 nan 8.250 nan 0.000 0.545 148 I N 1.246 121.411 120.570 -0.674 0.000 2.406 148 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 148 I C -1.109 174.681 176.117 -0.545 0.000 0.999 148 I CA -0.835 60.199 61.300 -0.444 0.000 1.124 148 I CB 1.091 38.930 38.000 -0.268 0.000 1.289 148 I HN -0.170 nan 8.210 nan 0.000 0.441 149 F N 3.537 123.504 119.950 0.029 0.000 2.557 149 F HA 0.522 5.049 4.527 -0.000 0.000 0.316 149 F C 0.589 176.370 175.800 -0.032 0.000 1.141 149 F CA -0.816 57.204 58.000 0.034 0.000 0.922 149 F CB 2.062 41.138 39.000 0.126 0.000 1.194 149 F HN 0.369 nan 8.300 nan 0.000 0.443 150 G N 2.365 111.269 108.800 0.175 0.000 2.320 150 G HA2 0.482 4.442 3.960 -0.000 0.000 0.300 150 G HA3 0.482 4.442 3.960 -0.000 0.000 0.300 150 G C -0.819 174.019 174.900 -0.103 0.000 1.126 150 G CA -0.497 44.662 45.100 0.098 0.000 0.896 150 G HN 0.459 nan 8.290 nan 0.000 0.436 151 V N 3.239 123.004 119.914 -0.248 0.000 2.387 151 V HA 0.174 4.294 4.120 -0.000 0.000 0.260 151 V C 1.385 177.238 176.094 -0.401 0.000 1.054 151 V CA 0.555 62.579 62.300 -0.460 0.000 0.967 151 V CB 0.566 32.144 31.823 -0.409 0.000 1.036 151 V HN 0.942 nan 8.190 nan 0.000 0.481 152 T N -0.831 113.511 114.554 -0.353 0.000 3.085 152 T HA -0.022 4.328 4.350 -0.000 0.000 0.264 152 T C 1.490 176.086 174.700 -0.174 0.000 1.019 152 T CA 0.343 62.287 62.100 -0.261 0.000 0.910 152 T CB 0.106 68.908 68.868 -0.111 0.000 1.059 152 T HN 0.519 nan 8.240 nan 0.000 0.542 153 T N 2.622 117.059 114.554 -0.196 0.000 2.803 153 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 153 T C 1.628 176.304 174.700 -0.040 0.000 1.052 153 T CA 1.169 63.221 62.100 -0.079 0.000 1.136 153 T CB -0.446 68.395 68.868 -0.044 0.000 0.864 153 T HN 0.259 nan 8.240 nan 0.000 0.467 154 L N 1.656 122.838 121.223 -0.068 0.000 2.131 154 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 154 L C 1.716 178.574 176.870 -0.019 0.000 1.092 154 L CA 1.740 56.566 54.840 -0.023 0.000 0.759 154 L CB -0.670 41.373 42.059 -0.025 0.000 0.903 154 L HN 0.092 nan 8.230 nan 0.000 0.435 155 D N -0.497 119.904 120.400 0.001 0.000 2.144 155 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 155 D C 2.221 178.498 176.300 -0.038 0.000 0.984 155 D CA 1.511 55.515 54.000 0.006 0.000 0.834 155 D CB -0.005 40.826 40.800 0.052 0.000 0.955 155 D HN 0.360 nan 8.370 nan 0.000 0.465 156 I N 0.403 120.960 120.570 -0.021 0.000 2.233 156 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 156 I C 2.522 178.618 176.117 -0.035 0.000 1.093 156 I CA 0.535 61.828 61.300 -0.012 0.000 1.380 156 I CB -0.375 37.637 38.000 0.020 0.000 1.067 156 I HN -0.154 nan 8.210 nan 0.000 0.413 157 V N 0.518 120.420 119.914 -0.020 0.000 2.287 157 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 157 V C 2.660 178.651 176.094 -0.172 0.000 1.053 157 V CA 1.994 64.279 62.300 -0.024 0.000 1.027 157 V CB -0.731 31.131 31.823 0.065 0.000 0.646 157 V HN 0.351 nan 8.190 nan 0.000 0.447 158 R N -0.230 120.111 120.500 -0.264 0.000 2.073 158 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 158 R C 2.461 178.309 176.300 -0.753 0.000 1.134 158 R CA 1.557 57.281 56.100 -0.626 0.000 0.952 158 R CB -0.662 29.335 30.300 -0.505 0.000 0.850 158 R HN 0.548 nan 8.270 nan 0.000 0.433 159 A N 1.546 124.164 122.820 -0.338 0.000 1.883 159 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 159 A C 1.752 179.283 177.584 -0.088 0.000 1.186 159 A CA 1.740 53.687 52.037 -0.149 0.000 0.624 159 A CB -0.546 18.430 19.000 -0.041 0.000 0.822 159 A HN 0.278 nan 8.150 nan 0.000 0.444 160 N N -0.232 118.418 118.700 -0.083 0.000 2.084 160 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 160 N C 1.776 177.277 175.510 -0.015 0.000 1.030 160 N CA 2.004 55.043 53.050 -0.019 0.000 0.849 160 N CB -0.981 37.502 38.487 -0.008 0.000 1.012 160 N HN 0.504 nan 8.380 nan 0.000 0.423 161 T N 1.169 115.661 114.554 -0.103 0.000 2.746 161 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 161 T C 1.557 176.341 174.700 0.141 0.000 1.039 161 T CA 0.887 62.962 62.100 -0.043 0.000 1.142 161 T CB -0.246 68.533 68.868 -0.148 0.000 0.866 161 T HN 0.089 nan 8.240 nan 0.000 0.444 162 F N 0.917 120.879 119.950 0.020 0.000 2.163 162 F HA 0.064 4.591 4.527 -0.000 0.000 0.297 162 F C 2.513 178.342 175.800 0.050 0.000 1.094 162 F CA -0.572 57.439 58.000 0.018 0.000 1.290 162 F CB -1.498 37.498 39.000 -0.007 0.000 1.017 162 F HN -0.026 nan 8.300 nan 0.000 0.483 163 V N 0.443 120.510 119.914 0.256 0.000 2.287 163 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 163 V C 2.708 178.943 176.094 0.234 0.000 1.053 163 V CA 1.891 64.350 62.300 0.265 0.000 1.027 163 V CB -1.466 30.497 31.823 0.234 0.000 0.646 163 V HN 0.326 nan 8.190 nan 0.000 0.447 164 A N -0.603 122.312 122.820 0.158 0.000 1.908 164 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 164 A C 2.175 179.828 177.584 0.114 0.000 1.181 164 A CA 2.162 54.267 52.037 0.113 0.000 0.627 164 A CB -0.541 18.505 19.000 0.077 0.000 0.818 164 A HN 0.644 nan 8.150 nan 0.000 0.445 165 E N -0.378 119.903 120.200 0.135 0.000 2.051 165 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 165 E C 1.917 178.584 176.600 0.112 0.000 0.991 165 E CA 1.279 57.747 56.400 0.114 0.000 0.799 165 E CB -0.276 29.500 29.700 0.127 0.000 0.748 165 E HN 0.635 nan 8.360 nan 0.000 0.449 166 L N 0.442 121.762 121.223 0.163 0.000 2.201 166 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 166 L C 1.863 178.817 176.870 0.139 0.000 1.105 166 L CA 0.786 55.738 54.840 0.187 0.000 0.775 166 L CB -0.031 42.233 42.059 0.341 0.000 0.913 166 L HN -0.040 nan 8.230 nan 0.000 0.440 167 K N -0.164 120.301 120.400 0.110 0.000 2.358 167 K HA 0.244 4.564 4.320 -0.000 0.000 0.200 167 K C 0.906 177.517 176.600 0.019 0.000 1.030 167 K CA 0.608 56.907 56.287 0.020 0.000 1.097 167 K CB 0.860 33.347 32.500 -0.021 0.000 0.862 167 K HN 0.199 nan 8.250 nan 0.000 0.534 168 G N 2.312 111.136 108.800 0.040 0.000 2.272 168 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.280 168 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.280 168 G C -0.078 174.837 174.900 0.026 0.000 1.067 168 G CA 0.236 45.354 45.100 0.029 0.000 0.902 168 G HN 0.188 nan 8.290 nan 0.000 0.500 169 L N -0.751 120.494 121.223 0.037 0.000 2.332 169 L HA 0.576 4.916 4.340 -0.000 0.000 0.269 169 L C 0.313 177.203 176.870 0.033 0.000 1.016 169 L CA -1.257 53.602 54.840 0.032 0.000 0.809 169 L CB 1.083 43.165 42.059 0.038 0.000 1.280 169 L HN 0.123 nan 8.230 nan 0.000 0.447 170 D N 2.112 122.529 120.400 0.028 0.000 2.339 170 D HA 0.109 4.749 4.640 -0.000 0.000 0.256 170 D C -1.634 174.684 176.300 0.029 0.000 1.214 170 D CA -1.968 52.048 54.000 0.025 0.000 0.877 170 D CB 1.374 42.187 40.800 0.022 0.000 1.111 170 D HN 0.179 nan 8.370 nan 0.000 0.478 171 P HA -0.115 nan 4.420 nan 0.000 0.223 171 P C 0.927 178.244 177.300 0.028 0.000 1.144 171 P CA 0.616 63.731 63.100 0.026 0.000 0.783 171 P CB 0.128 31.833 31.700 0.009 0.000 0.771 172 A N 0.421 123.258 122.820 0.029 0.000 2.070 172 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 172 A C 2.138 179.747 177.584 0.041 0.000 1.159 172 A CA 0.993 53.054 52.037 0.040 0.000 0.656 172 A CB -0.799 18.224 19.000 0.038 0.000 0.800 172 A HN 0.148 nan 8.150 nan 0.000 0.453 173 R N -0.931 119.591 120.500 0.036 0.000 2.393 173 R HA 0.254 4.594 4.340 -0.000 0.000 0.244 173 R C -0.826 175.497 176.300 0.039 0.000 0.920 173 R CA -0.055 56.066 56.100 0.035 0.000 1.076 173 R CB 0.595 30.912 30.300 0.029 0.000 1.119 173 R HN 0.286 nan 8.270 nan 0.000 0.524 174 V N 1.698 121.638 119.914 0.044 0.000 2.513 174 V HA 0.297 4.417 4.120 -0.000 0.000 0.299 174 V C -0.304 175.820 176.094 0.050 0.000 1.035 174 V CA -0.880 61.450 62.300 0.050 0.000 0.889 174 V CB 1.870 33.727 31.823 0.057 0.000 0.988 174 V HN 0.198 nan 8.190 nan 0.000 0.440 175 N N 3.093 121.825 118.700 0.054 0.000 2.549 175 N HA 0.384 5.124 4.740 -0.000 0.000 0.281 175 N C -1.254 174.291 175.510 0.058 0.000 1.084 175 N CA -0.221 52.861 53.050 0.053 0.000 0.862 175 N CB 2.342 40.859 38.487 0.050 0.000 1.333 175 N HN 0.369 nan 8.380 nan 0.000 0.523 176 V N 3.477 123.424 119.914 0.055 0.000 2.350 176 V HA 0.368 4.488 4.120 -0.000 0.000 0.276 176 V C -2.078 174.047 176.094 0.053 0.000 1.028 176 V CA -1.746 60.590 62.300 0.060 0.000 0.860 176 V CB 1.448 33.306 31.823 0.058 0.000 0.990 176 V HN 0.403 nan 8.190 nan 0.000 0.453 177 P HA 0.244 nan 4.420 nan 0.000 0.271 177 P C -0.820 176.508 177.300 0.047 0.000 1.220 177 P CA -0.017 63.117 63.100 0.057 0.000 0.768 177 P CB 0.786 32.525 31.700 0.065 0.000 0.848 178 V N 5.166 125.101 119.914 0.036 0.000 2.444 178 V HA 0.481 4.601 4.120 -0.000 0.000 0.294 178 V C 0.484 176.580 176.094 0.004 0.000 1.022 178 V CA -0.597 61.713 62.300 0.017 0.000 0.850 178 V CB 1.213 33.040 31.823 0.006 0.000 0.992 178 V HN 0.463 nan 8.190 nan 0.000 0.426 179 I N 1.740 122.299 120.570 -0.018 0.000 3.133 179 I HA 1.074 5.244 4.170 -0.000 0.000 0.311 179 I C 0.726 176.697 176.117 -0.244 0.000 1.072 179 I CA 0.064 61.319 61.300 -0.075 0.000 1.015 179 I CB 2.178 40.213 38.000 0.058 0.000 1.233 179 I HN 0.856 nan 8.210 nan 0.000 0.473 180 G N 1.616 110.003 108.800 -0.688 0.000 3.035 180 G HA2 0.180 4.140 3.960 -0.000 0.000 0.242 180 G HA3 0.180 4.140 3.960 -0.000 0.000 0.242 180 G C -0.021 174.569 174.900 -0.517 0.000 1.524 180 G CA -0.087 44.465 45.100 -0.914 0.000 1.038 180 G HN 1.546 nan 8.290 nan 0.000 0.561 181 G N -1.889 106.756 108.800 -0.259 0.000 3.021 181 G HA2 0.580 4.540 3.960 -0.000 0.000 0.290 181 G HA3 0.580 4.540 3.960 -0.000 0.000 0.290 181 G C -1.060 173.713 174.900 -0.212 0.000 1.291 181 G CA 0.541 45.476 45.100 -0.275 0.000 0.834 181 G HN 1.356 nan 8.290 nan 0.000 0.564 182 H N -0.550 118.290 119.070 -0.384 0.000 2.355 182 H HA 0.710 5.266 4.556 -0.000 0.000 0.232 182 H C -0.301 174.904 175.328 -0.205 0.000 1.422 182 H CA 0.165 56.056 56.048 -0.261 0.000 1.261 182 H CB -0.035 29.567 29.762 -0.266 0.000 1.595 182 H HN 0.713 nan 8.280 nan 0.000 0.529 183 A N 0.999 123.606 122.820 -0.355 0.000 2.512 183 A HA 0.554 4.874 4.320 -0.000 0.000 0.294 183 A C 0.946 178.405 177.584 -0.208 0.000 1.054 183 A CA -0.179 51.678 52.037 -0.301 0.000 0.756 183 A CB 0.340 19.221 19.000 -0.198 0.000 1.293 183 A HN 0.915 nan 8.150 nan 0.000 0.395 184 G N 2.603 111.292 108.800 -0.186 0.000 2.685 184 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.329 184 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.329 184 G C 0.876 175.717 174.900 -0.099 0.000 1.271 184 G CA 0.918 45.948 45.100 -0.117 0.000 1.003 184 G HN 0.996 nan 8.290 nan 0.000 0.549 185 K N 1.771 122.126 120.400 -0.076 0.000 2.504 185 K HA 0.035 4.355 4.320 -0.000 0.000 0.195 185 K C 2.612 179.170 176.600 -0.070 0.000 1.036 185 K CA 1.656 57.905 56.287 -0.063 0.000 0.984 185 K CB -0.642 31.830 32.500 -0.046 0.000 0.788 185 K HN 0.806 nan 8.250 nan 0.000 0.488 186 T N -1.808 112.694 114.554 -0.086 0.000 3.088 186 T HA 0.122 4.472 4.350 -0.000 0.000 0.259 186 T C 0.988 175.617 174.700 -0.118 0.000 1.122 186 T CA -0.057 61.988 62.100 -0.091 0.000 1.095 186 T CB -0.217 68.590 68.868 -0.101 0.000 0.930 186 T HN -0.004 nan 8.240 nan 0.000 0.508 187 I N 2.186 122.687 120.570 -0.116 0.000 2.363 187 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 187 I C -0.363 175.709 176.117 -0.075 0.000 1.075 187 I CA -0.398 60.843 61.300 -0.099 0.000 1.333 187 I CB 0.577 38.519 38.000 -0.098 0.000 1.415 187 I HN 0.190 nan 8.210 nan 0.000 0.502 188 I N 9.215 129.743 120.570 -0.070 0.000 2.502 188 I HA 0.284 4.454 4.170 -0.000 0.000 0.276 188 I C -2.419 173.681 176.117 -0.027 0.000 1.057 188 I CA -1.901 59.363 61.300 -0.061 0.000 1.163 188 I CB 1.247 39.214 38.000 -0.054 0.000 1.288 188 I HN 0.273 nan 8.210 nan 0.000 0.479 189 P HA 0.222 nan 4.420 nan 0.000 0.287 189 P C -0.361 176.965 177.300 0.044 0.000 1.294 189 P CA -0.228 62.886 63.100 0.022 0.000 0.776 189 P CB 0.836 32.557 31.700 0.035 0.000 0.889 190 L N 4.851 126.107 121.223 0.055 0.000 2.423 190 L HA 0.154 4.494 4.340 -0.000 0.000 0.249 190 L C 1.537 178.465 176.870 0.097 0.000 1.276 190 L CA -0.499 54.386 54.840 0.075 0.000 1.199 190 L CB -0.312 41.790 42.059 0.072 0.000 1.407 190 L HN 0.321 nan 8.230 nan 0.000 0.410 191 I N 0.309 120.952 120.570 0.122 0.000 2.454 191 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 191 I C 2.622 178.833 176.117 0.157 0.000 1.156 191 I CA 1.457 62.847 61.300 0.151 0.000 1.433 191 I CB -0.942 37.160 38.000 0.171 0.000 1.082 191 I HN 0.626 nan 8.210 nan 0.000 0.432 192 S N 0.369 116.156 115.700 0.144 0.000 2.469 192 S HA -0.177 4.293 4.470 -0.000 0.000 0.238 192 S C 1.634 176.292 174.600 0.095 0.000 0.998 192 S CA 0.837 59.110 58.200 0.122 0.000 0.957 192 S CB -0.331 62.938 63.200 0.115 0.000 0.764 192 S HN 0.601 nan 8.310 nan 0.000 0.514 193 Q N -0.321 119.534 119.800 0.092 0.000 2.247 193 Q HA 0.270 4.610 4.340 -0.000 0.000 0.211 193 Q C 0.379 176.423 176.000 0.075 0.000 0.861 193 Q CA -0.361 55.487 55.803 0.076 0.000 0.949 193 Q CB 0.590 29.371 28.738 0.072 0.000 1.115 193 Q HN 0.659 nan 8.270 nan 0.000 0.507 194 C N 2.653 122.007 119.300 0.089 0.000 2.634 194 C HA 0.179 4.639 4.460 -0.000 0.000 0.417 194 C C 0.961 175.993 174.990 0.070 0.000 1.334 194 C CA 0.245 59.315 59.018 0.088 0.000 1.829 194 C CB -0.115 27.697 27.740 0.119 0.000 2.665 194 C HN 0.434 nan 8.230 nan 0.000 0.614 195 T N 5.203 119.794 114.554 0.061 0.000 2.807 195 T HA 0.641 4.991 4.350 -0.000 0.000 0.279 195 T C -2.572 172.157 174.700 0.048 0.000 0.993 195 T CA -1.361 60.768 62.100 0.049 0.000 0.970 195 T CB 1.578 70.471 68.868 0.042 0.000 0.950 195 T HN 0.693 nan 8.240 nan 0.000 0.441 196 P HA 0.151 nan 4.420 nan 0.000 0.272 196 P C -0.021 177.299 177.300 0.034 0.000 1.240 196 P CA -0.431 62.688 63.100 0.031 0.000 0.791 196 P CB 0.556 32.268 31.700 0.020 0.000 0.978 197 K N 1.151 121.566 120.400 0.025 0.000 2.451 197 K HA 0.227 4.547 4.320 -0.000 0.000 0.280 197 K C -0.179 176.422 176.600 0.002 0.000 1.020 197 K CA -0.223 56.078 56.287 0.025 0.000 1.008 197 K CB -1.086 31.424 32.500 0.016 0.000 0.917 197 K HN 0.391 nan 8.250 nan 0.000 0.478 198 V N 0.769 120.688 119.914 0.009 0.000 2.709 198 V HA 0.599 4.719 4.120 -0.000 0.000 0.308 198 V C -1.041 174.987 176.094 -0.109 0.000 1.062 198 V CA -1.121 61.130 62.300 -0.083 0.000 0.901 198 V CB 2.260 34.059 31.823 -0.041 0.000 1.003 198 V HN 0.799 nan 8.190 nan 0.000 0.425 199 D N 4.108 124.355 120.400 -0.256 0.000 2.349 199 D HA 0.623 5.263 4.640 -0.000 0.000 0.232 199 D C -1.057 175.029 176.300 -0.357 0.000 1.071 199 D CA 0.284 54.174 54.000 -0.182 0.000 0.832 199 D CB 1.578 42.310 40.800 -0.112 0.000 1.086 199 D HN 0.508 nan 8.370 nan 0.000 0.504 200 F N 2.760 122.710 119.950 0.001 0.000 2.495 200 F HA 0.368 4.895 4.527 -0.000 0.000 0.327 200 F C -1.581 174.200 175.800 -0.032 0.000 1.103 200 F CA -1.884 56.109 58.000 -0.011 0.000 0.949 200 F CB 1.456 40.451 39.000 -0.009 0.000 1.142 200 F HN 0.061 nan 8.300 nan 0.000 0.457 201 P HA 0.045 nan 4.420 nan 0.000 0.272 201 P C 0.078 177.391 177.300 0.022 0.000 1.230 201 P CA -0.220 62.916 63.100 0.059 0.000 0.788 201 P CB 1.111 32.832 31.700 0.036 0.000 0.949 202 Q N 1.555 121.325 119.800 -0.051 0.000 2.135 202 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 202 Q C 1.555 177.459 176.000 -0.161 0.000 0.981 202 Q CA 2.323 58.031 55.803 -0.159 0.000 0.856 202 Q CB -0.676 27.953 28.738 -0.182 0.000 0.902 202 Q HN 0.568 nan 8.270 nan 0.000 0.425 203 D N -0.386 119.962 120.400 -0.087 0.000 2.104 203 D HA -0.274 4.366 4.640 -0.000 0.000 0.194 203 D C 1.766 178.027 176.300 -0.066 0.000 0.994 203 D CA 1.790 55.748 54.000 -0.070 0.000 0.830 203 D CB -0.684 40.094 40.800 -0.037 0.000 0.959 203 D HN 0.541 nan 8.370 nan 0.000 0.452 204 Q N -0.458 119.323 119.800 -0.032 0.000 2.119 204 Q HA -0.097 4.242 4.340 -0.000 0.000 0.201 204 Q C 2.341 178.260 176.000 -0.135 0.000 0.972 204 Q CA 0.582 56.368 55.803 -0.028 0.000 0.847 204 Q CB -0.125 28.670 28.738 0.094 0.000 0.903 204 Q HN 0.249 nan 8.270 nan 0.000 0.433 205 L N 0.371 121.505 121.223 -0.147 0.000 2.046 205 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 205 L C 2.062 178.818 176.870 -0.190 0.000 1.077 205 L CA 2.112 56.807 54.840 -0.243 0.000 0.747 205 L CB -0.866 41.075 42.059 -0.197 0.000 0.896 205 L HN 0.166 nan 8.230 nan 0.000 0.432 206 T N -0.239 114.196 114.554 -0.198 0.000 2.777 206 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 206 T C 1.900 176.589 174.700 -0.018 0.000 1.040 206 T CA 1.230 63.285 62.100 -0.075 0.000 1.141 206 T CB -0.420 68.388 68.868 -0.101 0.000 0.868 206 T HN 0.521 nan 8.240 nan 0.000 0.444 207 A N 1.400 124.182 122.820 -0.065 0.000 1.902 207 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 207 A C 2.223 179.759 177.584 -0.080 0.000 1.181 207 A CA 1.268 53.267 52.037 -0.063 0.000 0.623 207 A CB -0.793 18.164 19.000 -0.071 0.000 0.818 207 A HN 0.409 nan 8.150 nan 0.000 0.443 208 L N -0.119 121.027 121.223 -0.128 0.000 2.017 208 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 208 L C 2.392 179.241 176.870 -0.035 0.000 1.073 208 L CA 2.904 57.659 54.840 -0.142 0.000 0.745 208 L CB -1.277 40.581 42.059 -0.335 0.000 0.894 208 L HN 0.361 nan 8.230 nan 0.000 0.432 209 T N -0.354 114.200 114.554 0.001 0.000 2.746 209 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 209 T C 1.722 176.457 174.700 0.058 0.000 1.039 209 T CA 1.296 63.441 62.100 0.074 0.000 1.142 209 T CB -0.987 68.002 68.868 0.201 0.000 0.866 209 T HN 0.601 nan 8.240 nan 0.000 0.444 210 G N 1.149 109.975 108.800 0.043 0.000 2.440 210 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 210 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 210 G C 1.587 176.494 174.900 0.012 0.000 1.154 210 G CA 0.751 45.863 45.100 0.021 0.000 0.767 210 G HN 0.403 nan 8.290 nan 0.000 0.552 211 R N -0.043 120.454 120.500 -0.005 0.000 2.081 211 R HA 0.012 4.352 4.340 -0.000 0.000 0.235 211 R C 2.609 178.998 176.300 0.149 0.000 1.131 211 R CA 1.201 57.287 56.100 -0.023 0.000 0.960 211 R CB -0.321 29.858 30.300 -0.201 0.000 0.856 211 R HN 0.440 nan 8.270 nan 0.000 0.436 212 I N 0.782 121.484 120.570 0.220 0.000 2.163 212 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 212 I C 2.477 178.655 176.117 0.101 0.000 1.085 212 I CA 1.546 62.987 61.300 0.234 0.000 1.347 212 I CB -0.303 37.783 38.000 0.145 0.000 1.044 212 I HN 0.294 nan 8.210 nan 0.000 0.408 213 Q N 0.243 120.070 119.800 0.046 0.000 2.084 213 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 213 Q C 1.586 177.571 176.000 -0.025 0.000 0.978 213 Q CA 1.118 56.913 55.803 -0.013 0.000 0.844 213 Q CB 0.015 28.740 28.738 -0.022 0.000 0.898 213 Q HN 0.403 nan 8.270 nan 0.000 0.426 214 E N -0.288 119.914 120.200 0.004 0.000 2.479 214 E HA 0.106 4.456 4.350 -0.000 0.000 0.193 214 E C 1.402 178.015 176.600 0.021 0.000 1.049 214 E CA 0.311 56.708 56.400 -0.005 0.000 0.870 214 E CB 0.256 29.950 29.700 -0.009 0.000 0.944 214 E HN 0.295 nan 8.360 nan 0.000 0.492 215 A N 1.018 123.881 122.820 0.071 0.000 1.908 215 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 215 A C 2.371 180.000 177.584 0.075 0.000 1.181 215 A CA 1.928 54.044 52.037 0.131 0.000 0.627 215 A CB -0.992 18.148 19.000 0.234 0.000 0.818 215 A HN 0.342 nan 8.150 nan 0.000 0.445 216 G N -1.354 107.468 108.800 0.036 0.000 2.418 216 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 216 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 216 G C 1.563 176.470 174.900 0.012 0.000 1.158 216 G CA 1.615 46.730 45.100 0.025 0.000 0.771 216 G HN 0.436 nan 8.290 nan 0.000 0.545 217 T N 0.994 115.546 114.554 -0.004 0.000 2.746 217 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 217 T C 2.231 176.931 174.700 -0.000 0.000 1.039 217 T CA 1.326 63.420 62.100 -0.009 0.000 1.142 217 T CB -0.105 68.751 68.868 -0.020 0.000 0.866 217 T HN 0.209 nan 8.240 nan 0.000 0.444 218 E N 0.744 120.948 120.200 0.007 0.000 2.110 218 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 218 E C 2.458 179.067 176.600 0.015 0.000 0.988 218 E CA 0.622 57.027 56.400 0.008 0.000 0.804 218 E CB -0.453 29.252 29.700 0.007 0.000 0.745 218 E HN 0.336 nan 8.360 nan 0.000 0.458 219 V N 0.956 120.886 119.914 0.026 0.000 2.358 219 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 219 V C 2.579 178.682 176.094 0.014 0.000 1.047 219 V CA 1.075 63.390 62.300 0.025 0.000 1.035 219 V CB -0.506 31.338 31.823 0.034 0.000 0.658 219 V HN 0.048 nan 8.190 nan 0.000 0.452 220 V N 0.040 119.961 119.914 0.011 0.000 2.282 220 V HA -0.375 3.745 4.120 -0.000 0.000 0.249 220 V C 2.438 178.533 176.094 0.002 0.000 1.057 220 V CA 2.609 64.912 62.300 0.005 0.000 1.032 220 V CB -0.711 31.113 31.823 0.001 0.000 0.645 220 V HN 0.530 nan 8.190 nan 0.000 0.447 221 K N -0.074 120.327 120.400 0.001 0.000 2.032 221 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 221 K C 2.228 178.828 176.600 -0.001 0.000 1.048 221 K CA 1.665 57.951 56.287 -0.002 0.000 0.927 221 K CB -0.458 32.039 32.500 -0.004 0.000 0.712 221 K HN 0.447 nan 8.250 nan 0.000 0.441 222 A N 1.184 124.005 122.820 0.002 0.000 1.940 222 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 222 A C 1.754 179.339 177.584 0.002 0.000 1.176 222 A CA 1.706 53.744 52.037 0.002 0.000 0.631 222 A CB -0.332 18.672 19.000 0.006 0.000 0.814 222 A HN 0.291 nan 8.150 nan 0.000 0.446 223 K N -1.232 119.170 120.400 0.003 0.000 2.432 223 K HA 0.291 4.611 4.320 -0.000 0.000 0.196 223 K C 0.774 177.374 176.600 0.000 0.000 1.038 223 K CA 0.527 56.816 56.287 0.002 0.000 0.986 223 K CB -0.207 32.295 32.500 0.004 0.000 0.782 223 K HN 0.684 nan 8.250 nan 0.000 0.485 224 A N 0.729 123.549 122.820 -0.000 0.000 2.791 224 A HA -0.190 4.130 4.320 -0.000 0.000 0.292 224 A C 1.016 178.599 177.584 -0.002 0.000 1.487 224 A CA 1.031 53.067 52.037 -0.002 0.000 0.760 224 A CB -2.256 16.743 19.000 -0.002 0.000 1.031 224 A HN 0.649 nan 8.150 nan 0.000 0.503 225 G N -3.085 105.714 108.800 -0.001 0.000 2.195 225 G HA2 0.210 4.170 3.960 -0.000 0.000 0.224 225 G HA3 0.210 4.170 3.960 -0.000 0.000 0.224 225 G C 0.933 175.832 174.900 -0.001 0.000 0.990 225 G CA 1.021 46.120 45.100 -0.001 0.000 0.639 225 G HN 2.361 nan 8.290 nan 0.000 0.514 226 A N 0.272 123.091 122.820 -0.001 0.000 2.640 226 A HA 0.738 5.058 4.320 -0.000 0.000 0.282 226 A C 1.752 179.335 177.584 -0.001 0.000 1.357 226 A CA 1.433 53.469 52.037 -0.002 0.000 0.946 226 A CB -0.663 18.336 19.000 -0.003 0.000 1.065 226 A HN 2.504 nan 8.150 nan 0.000 0.541 227 G N -0.475 108.325 108.800 -0.000 0.000 2.472 227 G HA2 0.172 4.132 3.960 -0.000 0.000 0.205 227 G HA3 0.172 4.132 3.960 -0.000 0.000 0.205 227 G C 0.046 174.948 174.900 0.004 0.000 1.270 227 G CA -0.039 45.062 45.100 0.001 0.000 0.974 227 G HN 1.649 nan 8.290 nan 0.000 0.542 228 S N -0.866 114.837 115.700 0.006 0.000 2.874 228 S HA 0.904 5.374 4.470 -0.000 0.000 0.318 228 S C 0.507 175.115 174.600 0.013 0.000 1.109 228 S CA 0.532 58.738 58.200 0.011 0.000 0.878 228 S CB 1.199 64.407 63.200 0.013 0.000 1.307 228 S HN 2.516 nan 8.310 nan 0.000 0.592 229 A N 0.935 123.767 122.820 0.020 0.000 2.548 229 A HA 0.467 4.787 4.320 -0.000 0.000 0.247 229 A C 1.112 178.705 177.584 0.015 0.000 1.067 229 A CA 0.478 52.528 52.037 0.021 0.000 0.757 229 A CB -0.794 18.224 19.000 0.029 0.000 0.996 229 A HN 1.139 nan 8.150 nan 0.000 0.504 230 T N 0.432 114.995 114.554 0.015 0.000 3.221 230 T HA 0.123 4.473 4.350 -0.000 0.000 0.250 230 T C 1.625 176.337 174.700 0.020 0.000 0.988 230 T CA 0.564 62.671 62.100 0.012 0.000 1.163 230 T CB -0.547 68.325 68.868 0.007 0.000 1.098 230 T HN 0.298 nan 8.240 nan 0.000 0.422 231 L N 2.523 123.761 121.223 0.025 0.000 2.072 231 L HA 0.023 4.363 4.340 -0.000 0.000 0.205 231 L C 3.126 180.033 176.870 0.061 0.000 1.079 231 L CA 1.662 56.524 54.840 0.037 0.000 0.752 231 L CB -0.716 41.359 42.059 0.027 0.000 0.906 231 L HN 0.488 nan 8.230 nan 0.000 0.436 232 S N -0.718 115.010 115.700 0.047 0.000 2.428 232 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 232 S C 1.887 176.546 174.600 0.099 0.000 1.014 232 S CA 0.890 59.128 58.200 0.063 0.000 0.957 232 S CB -0.289 62.921 63.200 0.017 0.000 0.784 232 S HN 0.270 nan 8.310 nan 0.000 0.499 233 M N 2.617 122.249 119.600 0.052 0.000 2.236 233 M HA 0.344 4.824 4.480 -0.000 0.000 0.266 233 M C 2.169 178.477 176.300 0.014 0.000 1.070 233 M CA 1.111 56.424 55.300 0.022 0.000 1.137 233 M CB -1.069 31.527 32.600 -0.006 0.000 1.378 233 M HN 0.352 nan 8.290 nan 0.000 0.426 234 A N -0.599 122.237 122.820 0.027 0.000 1.892 234 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 234 A C 2.176 179.763 177.584 0.004 0.000 1.188 234 A CA 2.103 54.146 52.037 0.009 0.000 0.631 234 A CB -1.560 17.457 19.000 0.029 0.000 0.822 234 A HN 0.700 nan 8.150 nan 0.000 0.447 235 Y N 0.570 120.852 120.300 -0.030 0.000 2.081 235 Y HA -0.179 4.371 4.550 -0.000 0.000 0.280 235 Y C 2.649 178.524 175.900 -0.042 0.000 1.163 235 Y CA 1.887 59.974 58.100 -0.022 0.000 1.135 235 Y CB -0.573 37.883 38.460 -0.007 0.000 0.970 235 Y HN 0.304 nan 8.280 nan 0.000 0.498 236 A N 0.034 122.874 122.820 0.034 0.000 1.898 236 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 236 A C 2.453 179.957 177.584 -0.135 0.000 1.181 236 A CA 1.506 53.519 52.037 -0.039 0.000 0.620 236 A CB -1.672 17.362 19.000 0.056 0.000 0.819 236 A HN 0.621 nan 8.150 nan 0.000 0.442 237 G N -0.382 108.344 108.800 -0.124 0.000 2.421 237 G HA2 0.007 3.967 3.960 -0.000 0.000 0.216 237 G HA3 0.007 3.967 3.960 -0.000 0.000 0.216 237 G C 1.754 176.516 174.900 -0.230 0.000 1.171 237 G CA 1.454 46.478 45.100 -0.127 0.000 0.775 237 G HN 0.762 nan 8.290 nan 0.000 0.543 238 A N 0.819 123.418 122.820 -0.370 0.000 1.877 238 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 238 A C 2.310 179.340 177.584 -0.925 0.000 1.186 238 A CA 1.916 53.506 52.037 -0.745 0.000 0.620 238 A CB -0.541 18.080 19.000 -0.632 0.000 0.822 238 A HN 0.381 nan 8.150 nan 0.000 0.443 239 R N -1.594 118.564 120.500 -0.569 0.000 2.113 239 R HA -0.226 4.114 4.340 -0.000 0.000 0.244 239 R C 1.960 178.129 176.300 -0.218 0.000 1.142 239 R CA 2.246 58.142 56.100 -0.341 0.000 0.953 239 R CB -0.561 29.531 30.300 -0.346 0.000 0.860 239 R HN 0.472 nan 8.270 nan 0.000 0.438 240 F N 0.802 120.569 119.950 -0.306 0.000 2.102 240 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 240 F C 2.062 177.704 175.800 -0.264 0.000 1.105 240 F CA 1.515 59.368 58.000 -0.246 0.000 1.239 240 F CB -0.429 38.436 39.000 -0.226 0.000 0.991 240 F HN -0.160 nan 8.300 nan 0.000 0.474 241 V N 0.092 119.818 119.914 -0.314 0.000 2.332 241 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 241 V C 2.347 178.295 176.094 -0.243 0.000 1.055 241 V CA 1.935 64.034 62.300 -0.335 0.000 1.038 241 V CB -0.946 30.695 31.823 -0.304 0.000 0.651 241 V HN 0.251 nan 8.190 nan 0.000 0.450 242 F N 0.680 120.515 119.950 -0.191 0.000 2.146 242 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 242 F C 2.699 178.376 175.800 -0.204 0.000 1.096 242 F CA 1.264 59.164 58.000 -0.166 0.000 1.275 242 F CB -1.465 37.456 39.000 -0.133 0.000 1.008 242 F HN 0.060 nan 8.300 nan 0.000 0.480 243 S N 0.430 116.068 115.700 -0.103 0.000 2.353 243 S HA -0.169 4.301 4.470 -0.000 0.000 0.222 243 S C 2.092 176.519 174.600 -0.287 0.000 1.035 243 S CA 1.031 59.111 58.200 -0.201 0.000 1.025 243 S CB -0.728 62.298 63.200 -0.290 0.000 0.902 243 S HN 0.192 nan 8.310 nan 0.000 0.440 244 L N 1.842 122.773 121.223 -0.488 0.000 2.013 244 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 244 L C 2.273 179.020 176.870 -0.205 0.000 1.073 244 L CA 1.685 56.256 54.840 -0.448 0.000 0.753 244 L CB -1.004 40.689 42.059 -0.609 0.000 0.890 244 L HN 0.160 nan 8.230 nan 0.000 0.432 245 V N -0.582 119.256 119.914 -0.126 0.000 2.358 245 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 245 V C 2.297 178.367 176.094 -0.041 0.000 1.047 245 V CA 1.666 63.939 62.300 -0.046 0.000 1.035 245 V CB -0.662 31.174 31.823 0.023 0.000 0.658 245 V HN 0.402 nan 8.190 nan 0.000 0.452 246 D N 0.632 121.005 120.400 -0.045 0.000 2.116 246 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 246 D C 2.235 178.505 176.300 -0.050 0.000 0.998 246 D CA 1.903 55.875 54.000 -0.047 0.000 0.836 246 D CB -0.332 40.439 40.800 -0.048 0.000 0.951 246 D HN 0.429 nan 8.370 nan 0.000 0.449 247 A N 0.369 123.146 122.820 -0.072 0.000 1.902 247 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 247 A C 2.292 179.853 177.584 -0.039 0.000 1.181 247 A CA 1.553 53.554 52.037 -0.060 0.000 0.623 247 A CB -0.571 18.379 19.000 -0.084 0.000 0.818 247 A HN 0.205 nan 8.150 nan 0.000 0.443 248 M N -0.511 119.064 119.600 -0.042 0.000 2.213 248 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 248 M C 1.227 177.519 176.300 -0.014 0.000 1.062 248 M CA 1.370 56.658 55.300 -0.020 0.000 1.105 248 M CB -0.454 32.136 32.600 -0.016 0.000 1.385 248 M HN 0.487 nan 8.290 nan 0.000 0.417 249 N N -0.266 118.422 118.700 -0.020 0.000 2.461 249 N HA 0.092 4.832 4.740 -0.000 0.000 0.188 249 N C 0.823 176.324 175.510 -0.016 0.000 1.134 249 N CA 0.338 53.378 53.050 -0.016 0.000 0.878 249 N CB 0.255 38.730 38.487 -0.020 0.000 0.972 249 N HN 0.528 nan 8.380 nan 0.000 0.456 250 G N 1.399 110.189 108.800 -0.016 0.000 2.157 250 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.239 250 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.239 250 G C 0.083 174.974 174.900 -0.016 0.000 0.982 250 G CA -0.353 44.739 45.100 -0.013 0.000 0.650 250 G HN 0.334 nan 8.290 nan 0.000 0.527 251 K N 1.106 121.493 120.400 -0.021 0.000 2.448 251 K HA 0.281 4.601 4.320 -0.000 0.000 0.278 251 K C 0.332 176.920 176.600 -0.019 0.000 1.009 251 K CA 0.275 56.549 56.287 -0.022 0.000 0.995 251 K CB 0.197 32.679 32.500 -0.029 0.000 0.917 251 K HN 0.486 nan 8.250 nan 0.000 0.481 252 E N 1.345 121.537 120.200 -0.014 0.000 2.222 252 E HA 0.259 4.609 4.350 -0.000 0.000 0.272 252 E C 0.346 176.941 176.600 -0.008 0.000 0.982 252 E CA -0.176 56.218 56.400 -0.009 0.000 0.842 252 E CB 1.431 31.128 29.700 -0.005 0.000 1.144 252 E HN 0.887 nan 8.360 nan 0.000 0.397 253 G N 1.020 109.818 108.800 -0.004 0.000 2.143 253 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 253 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 253 G C 0.085 174.983 174.900 -0.003 0.000 0.991 253 G CA -0.013 45.086 45.100 -0.000 0.000 0.689 253 G HN 0.336 nan 8.290 nan 0.000 0.522 254 V N 0.791 120.696 119.914 -0.014 0.000 2.427 254 V HA 0.505 4.625 4.120 -0.000 0.000 0.268 254 V C 0.591 176.674 176.094 -0.018 0.000 1.046 254 V CA -0.389 61.895 62.300 -0.027 0.000 0.970 254 V CB 1.527 33.316 31.823 -0.056 0.000 1.001 254 V HN 0.290 nan 8.190 nan 0.000 0.476 255 V N 5.235 125.148 119.914 -0.002 0.000 2.540 255 V HA 0.618 4.738 4.120 -0.000 0.000 0.302 255 V C -0.343 175.773 176.094 0.037 0.000 1.035 255 V CA -0.596 61.718 62.300 0.023 0.000 0.873 255 V CB 1.987 33.832 31.823 0.037 0.000 0.992 255 V HN 0.822 nan 8.190 nan 0.000 0.428 256 E N 1.674 121.917 120.200 0.073 0.000 2.292 256 E HA 0.375 4.725 4.350 -0.000 0.000 0.272 256 E C -1.185 175.521 176.600 0.177 0.000 0.881 256 E CA -0.479 56.006 56.400 0.141 0.000 0.754 256 E CB 2.194 32.032 29.700 0.230 0.000 1.201 256 E HN 0.676 nan 8.360 nan 0.000 0.425 257 C N 1.568 120.953 119.300 0.142 0.000 2.653 257 C HA 0.496 4.956 4.460 -0.000 0.000 0.421 257 C C 0.949 176.008 174.990 0.115 0.000 1.334 257 C CA 0.100 59.191 59.018 0.121 0.000 1.885 257 C CB -0.300 27.484 27.740 0.073 0.000 2.645 257 C HN 0.551 nan 8.230 nan 0.000 0.601 258 S N 1.248 117.027 115.700 0.133 0.000 2.543 258 S HA 0.465 4.935 4.470 -0.000 0.000 0.274 258 S C -1.137 173.575 174.600 0.185 0.000 1.149 258 S CA -0.546 57.715 58.200 0.102 0.000 0.866 258 S CB 0.615 63.934 63.200 0.199 0.000 1.111 258 S HN 0.553 nan 8.310 nan 0.000 0.457 259 F N 5.884 125.837 119.950 0.005 0.000 2.462 259 F HA 0.532 5.059 4.527 -0.000 0.000 0.360 259 F C 0.047 175.911 175.800 0.107 0.000 1.134 259 F CA 0.115 58.137 58.000 0.037 0.000 1.148 259 F CB 0.199 39.193 39.000 -0.011 0.000 1.147 259 F HN 0.453 nan 8.300 nan 0.000 0.550 260 V N 2.443 122.243 119.914 -0.190 0.000 3.130 260 V HA 0.546 4.666 4.120 -0.000 0.000 0.310 260 V C -0.487 175.524 176.094 -0.138 0.000 1.158 260 V CA -1.670 60.564 62.300 -0.108 0.000 1.029 260 V CB 1.411 33.204 31.823 -0.049 0.000 1.057 260 V HN 0.528 nan 8.190 nan 0.000 0.436 261 K N 1.597 121.948 120.400 -0.082 0.000 2.511 261 K HA 0.423 4.743 4.320 -0.000 0.000 0.280 261 K C -0.196 176.265 176.600 -0.233 0.000 1.008 261 K CA 1.333 57.430 56.287 -0.315 0.000 1.050 261 K CB 0.017 32.416 32.500 -0.169 0.000 0.889 261 K HN 1.194 nan 8.250 nan 0.000 0.484 262 S N 3.134 118.670 115.700 -0.272 0.000 2.536 262 S HA 0.372 4.842 4.470 -0.000 0.000 0.271 262 S C -1.158 173.349 174.600 -0.156 0.000 1.134 262 S CA -0.718 57.396 58.200 -0.144 0.000 0.897 262 S CB 1.179 64.352 63.200 -0.044 0.000 1.094 262 S HN 0.597 nan 8.310 nan 0.000 0.473 263 Q N 1.635 121.363 119.800 -0.121 0.000 2.135 263 Q HA 0.334 4.674 4.340 -0.000 0.000 0.231 263 Q C 0.622 176.544 176.000 -0.129 0.000 0.817 263 Q CA -0.300 55.430 55.803 -0.121 0.000 1.073 263 Q CB 0.778 29.460 28.738 -0.093 0.000 1.176 263 Q HN 0.544 nan 8.270 nan 0.000 0.478 264 E N 0.176 120.282 120.200 -0.155 0.000 2.208 264 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 264 E C 0.831 177.256 176.600 -0.291 0.000 0.988 264 E CA 1.178 57.467 56.400 -0.185 0.000 0.828 264 E CB 0.208 29.819 29.700 -0.149 0.000 0.763 264 E HN 0.465 nan 8.360 nan 0.000 0.478 265 T N -2.616 111.707 114.554 -0.384 0.000 2.716 265 T HA 0.258 4.608 4.350 -0.000 0.000 0.286 265 T C 0.947 175.513 174.700 -0.223 0.000 1.052 265 T CA -0.430 61.449 62.100 -0.370 0.000 1.024 265 T CB 1.576 70.057 68.868 -0.645 0.000 1.349 265 T HN -0.013 nan 8.240 nan 0.000 0.525 266 E N -0.720 119.388 120.200 -0.153 0.000 2.333 266 E HA 0.011 4.361 4.350 -0.000 0.000 0.198 266 E C 0.094 176.659 176.600 -0.058 0.000 1.007 266 E CA 0.207 56.556 56.400 -0.086 0.000 0.845 266 E CB -0.594 29.076 29.700 -0.050 0.000 0.766 266 E HN 0.518 nan 8.360 nan 0.000 0.507 267 C N 1.704 120.972 119.300 -0.053 0.000 2.637 267 C HA 0.091 4.551 4.460 -0.000 0.000 0.418 267 C C 1.899 176.882 174.990 -0.011 0.000 1.319 267 C CA 0.141 59.189 59.018 0.050 0.000 1.949 267 C CB 0.515 28.389 27.740 0.223 0.000 2.639 267 C HN 0.512 nan 8.230 nan 0.000 0.594 268 T N 0.930 115.478 114.554 -0.010 0.000 3.067 268 T HA 0.052 4.402 4.350 -0.000 0.000 0.261 268 T C 0.031 174.398 174.700 -0.555 0.000 1.110 268 T CA 1.117 63.082 62.100 -0.225 0.000 1.113 268 T CB -0.095 68.650 68.868 -0.204 0.000 0.917 268 T HN 0.682 nan 8.240 nan 0.000 0.499 269 Y N -0.326 119.932 120.300 -0.069 0.000 2.499 269 Y HA 0.671 5.221 4.550 -0.000 0.000 0.347 269 Y C -0.834 174.917 175.900 -0.247 0.000 0.987 269 Y CA -1.729 56.169 58.100 -0.337 0.000 1.044 269 Y CB 1.843 39.944 38.460 -0.597 0.000 1.245 269 Y HN 0.130 nan 8.280 nan 0.000 0.461 270 F N 0.483 120.129 119.950 -0.508 0.000 2.740 270 F HA 0.342 4.869 4.527 -0.000 0.000 0.312 270 F C -1.253 174.547 175.800 0.000 0.000 1.121 270 F CA -0.619 57.339 58.000 -0.070 0.000 0.977 270 F CB 1.344 40.344 39.000 -0.000 0.000 1.265 270 F HN 0.342 nan 8.300 nan 0.000 0.443 271 S N 2.853 118.506 115.700 -0.078 0.000 2.457 271 S HA 0.826 5.296 4.470 -0.000 0.000 0.289 271 S C -0.610 174.034 174.600 0.074 0.000 1.163 271 S CA 0.384 58.610 58.200 0.045 0.000 1.078 271 S CB 0.509 63.739 63.200 0.050 0.000 0.987 271 S HN 0.839 nan 8.310 nan 0.000 0.482 272 T N 2.667 117.320 114.554 0.164 0.000 2.812 272 T HA 0.646 4.996 4.350 -0.000 0.000 0.294 272 T C -3.328 171.453 174.700 0.134 0.000 1.159 272 T CA -2.086 60.116 62.100 0.169 0.000 1.008 272 T CB 0.951 69.946 68.868 0.213 0.000 1.289 272 T HN 0.288 nan 8.240 nan 0.000 0.514 273 P HA 0.399 nan 4.420 nan 0.000 0.267 273 P C -0.987 176.379 177.300 0.109 0.000 1.205 273 P CA -0.254 62.909 63.100 0.106 0.000 0.765 273 P CB 0.196 31.947 31.700 0.085 0.000 0.828 274 L N 3.591 124.888 121.223 0.123 0.000 2.349 274 L HA 0.385 4.725 4.340 -0.000 0.000 0.278 274 L C -0.001 176.924 176.870 0.093 0.000 0.996 274 L CA -1.273 53.644 54.840 0.127 0.000 0.825 274 L CB 1.656 43.836 42.059 0.202 0.000 1.243 274 L HN 0.215 nan 8.230 nan 0.000 0.412 275 L N 4.800 126.065 121.223 0.069 0.000 2.418 275 L HA 0.274 4.614 4.340 -0.000 0.000 0.274 275 L C -0.391 176.508 176.870 0.048 0.000 1.135 275 L CA 0.559 55.426 54.840 0.045 0.000 0.870 275 L CB 0.244 42.323 42.059 0.035 0.000 1.154 275 L HN 0.417 nan 8.230 nan 0.000 0.462 276 L N 5.291 126.524 121.223 0.018 0.000 2.357 276 L HA 0.788 5.128 4.340 -0.000 0.000 0.273 276 L C 0.724 177.593 176.870 -0.002 0.000 1.080 276 L CA -0.214 54.629 54.840 0.003 0.000 0.803 276 L CB 1.293 43.298 42.059 -0.089 0.000 1.174 276 L HN 0.805 nan 8.230 nan 0.000 0.443 277 G N 0.561 109.367 108.800 0.011 0.000 2.782 277 G HA2 0.283 4.243 3.960 -0.000 0.000 0.304 277 G HA3 0.283 4.243 3.960 -0.000 0.000 0.304 277 G C -0.102 174.802 174.900 0.007 0.000 1.315 277 G CA -0.497 44.606 45.100 0.005 0.000 0.791 277 G HN 0.532 nan 8.290 nan 0.000 0.519 278 K N -0.311 120.092 120.400 0.006 0.000 2.209 278 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 278 K C 1.961 178.571 176.600 0.017 0.000 1.048 278 K CA 1.604 57.895 56.287 0.007 0.000 0.940 278 K CB -0.038 32.464 32.500 0.004 0.000 0.729 278 K HN 0.497 nan 8.250 nan 0.000 0.451 279 K N -0.677 119.737 120.400 0.023 0.000 2.387 279 K HA 0.201 4.521 4.320 -0.000 0.000 0.198 279 K C 0.812 177.444 176.600 0.053 0.000 1.022 279 K CA 0.299 56.602 56.287 0.027 0.000 1.128 279 K CB 0.898 33.406 32.500 0.012 0.000 0.853 279 K HN 0.102 nan 8.250 nan 0.000 0.523 280 G N 1.919 110.773 108.800 0.091 0.000 2.964 280 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.229 280 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.229 280 G C -0.574 174.462 174.900 0.225 0.000 1.395 280 G CA -0.319 44.910 45.100 0.214 0.000 1.060 280 G HN 0.179 nan 8.290 nan 0.000 0.568 281 I N 2.415 123.121 120.570 0.227 0.000 2.581 281 I HA 0.246 4.416 4.170 -0.000 0.000 0.285 281 I C 1.448 177.607 176.117 0.070 0.000 1.129 281 I CA 0.527 61.922 61.300 0.158 0.000 1.397 281 I CB 1.352 39.407 38.000 0.092 0.000 1.399 281 I HN 0.723 nan 8.210 nan 0.000 0.537 282 E N 6.028 126.266 120.200 0.063 0.000 2.060 282 E HA 0.040 4.390 4.350 -0.000 0.000 0.189 282 E C 0.360 176.975 176.600 0.026 0.000 0.974 282 E CA 0.955 57.375 56.400 0.033 0.000 0.808 282 E CB 0.455 30.171 29.700 0.027 0.000 0.768 282 E HN 0.531 nan 8.360 nan 0.000 0.453 283 K N -0.090 120.332 120.400 0.037 0.000 2.561 283 K HA 0.193 4.513 4.320 -0.000 0.000 0.254 283 K C -1.680 174.946 176.600 0.044 0.000 0.942 283 K CA -0.757 55.548 56.287 0.029 0.000 0.818 283 K CB 1.147 33.661 32.500 0.023 0.000 1.306 283 K HN -0.060 nan 8.250 nan 0.000 0.435 284 N N 4.813 123.535 118.700 0.036 0.000 2.420 284 N HA 0.097 4.837 4.740 -0.000 0.000 0.262 284 N C 0.517 176.054 175.510 0.044 0.000 1.144 284 N CA 0.111 53.190 53.050 0.048 0.000 0.952 284 N CB 0.678 39.185 38.487 0.034 0.000 1.081 284 N HN 0.641 nan 8.380 nan 0.000 0.480 285 L N 2.652 123.909 121.223 0.057 0.000 2.554 285 L HA 0.203 4.543 4.340 -0.000 0.000 0.226 285 L C 1.290 178.189 176.870 0.048 0.000 1.137 285 L CA 0.258 55.127 54.840 0.048 0.000 0.863 285 L CB -0.715 41.376 42.059 0.053 0.000 0.985 285 L HN 0.778 nan 8.230 nan 0.000 0.451 286 G N -0.272 108.561 108.800 0.056 0.000 2.663 286 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 286 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 286 G C 0.226 175.172 174.900 0.076 0.000 1.288 286 G CA -0.391 44.739 45.100 0.050 0.000 0.836 286 G HN 0.004 nan 8.290 nan 0.000 0.584 287 I N 1.885 122.499 120.570 0.073 0.000 2.353 287 I HA 0.225 4.395 4.170 -0.000 0.000 0.248 287 I C 2.102 178.263 176.117 0.072 0.000 1.119 287 I CA 1.846 63.205 61.300 0.097 0.000 1.417 287 I CB -0.793 37.258 38.000 0.086 0.000 1.078 287 I HN 1.972 nan 8.210 nan 0.000 0.421 288 G N 1.345 110.175 108.800 0.050 0.000 2.750 288 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.228 288 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.228 288 G C -0.085 174.839 174.900 0.040 0.000 1.367 288 G CA -0.330 44.796 45.100 0.043 0.000 0.871 288 G HN 0.353 nan 8.290 nan 0.000 0.560 289 K N -0.238 120.185 120.400 0.038 0.000 2.416 289 K HA 0.448 4.768 4.320 -0.000 0.000 0.283 289 K C 0.666 177.296 176.600 0.049 0.000 1.037 289 K CA 0.135 56.445 56.287 0.039 0.000 0.995 289 K CB 0.214 32.736 32.500 0.036 0.000 0.938 289 K HN 1.462 nan 8.250 nan 0.000 0.475 290 V N 0.496 120.440 119.914 0.050 0.000 3.102 290 V HA 0.544 4.664 4.120 -0.000 0.000 0.312 290 V C -0.169 175.965 176.094 0.067 0.000 1.135 290 V CA -0.931 61.405 62.300 0.061 0.000 1.022 290 V CB 1.471 33.328 31.823 0.057 0.000 1.056 290 V HN 0.876 nan 8.190 nan 0.000 0.436 291 S N 1.185 116.938 115.700 0.089 0.000 2.624 291 S HA 0.289 4.759 4.470 -0.000 0.000 0.263 291 S C 1.161 175.824 174.600 0.106 0.000 1.287 291 S CA 0.324 58.588 58.200 0.107 0.000 0.990 291 S CB 0.981 64.274 63.200 0.155 0.000 0.950 291 S HN 1.041 nan 8.310 nan 0.000 0.561 292 S N 0.364 116.132 115.700 0.113 0.000 2.359 292 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 292 S C 1.317 176.005 174.600 0.148 0.000 1.035 292 S CA 1.520 59.785 58.200 0.108 0.000 1.018 292 S CB -0.869 62.392 63.200 0.101 0.000 0.876 292 S HN 0.685 nan 8.310 nan 0.000 0.448 293 F N 2.467 122.435 119.950 0.030 0.000 2.091 293 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 293 F C 2.113 177.932 175.800 0.032 0.000 1.103 293 F CA 1.752 59.769 58.000 0.028 0.000 1.228 293 F CB -0.610 38.407 39.000 0.028 0.000 0.984 293 F HN 0.217 nan 8.300 nan 0.000 0.477 294 E N -0.412 119.762 120.200 -0.043 0.000 2.072 294 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 294 E C 2.067 178.617 176.600 -0.084 0.000 0.985 294 E CA 1.259 57.573 56.400 -0.142 0.000 0.801 294 E CB -0.286 29.414 29.700 0.001 0.000 0.750 294 E HN 0.379 nan 8.360 nan 0.000 0.452 295 E N 1.700 121.891 120.200 -0.014 0.000 2.085 295 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 295 E C 1.844 178.433 176.600 -0.018 0.000 0.994 295 E CA 1.540 57.939 56.400 -0.001 0.000 0.801 295 E CB -0.040 29.672 29.700 0.020 0.000 0.743 295 E HN 0.081 nan 8.360 nan 0.000 0.453 296 K N -0.539 119.843 120.400 -0.030 0.000 2.057 296 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 296 K C 2.229 178.785 176.600 -0.074 0.000 1.049 296 K CA 1.651 57.918 56.287 -0.033 0.000 0.931 296 K CB -0.154 32.345 32.500 -0.002 0.000 0.714 296 K HN 0.195 nan 8.250 nan 0.000 0.440 297 M N 0.479 119.977 119.600 -0.170 0.000 2.108 297 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 297 M C 2.131 178.395 176.300 -0.060 0.000 1.066 297 M CA 1.625 56.822 55.300 -0.171 0.000 1.107 297 M CB -0.365 32.051 32.600 -0.306 0.000 1.356 297 M HN 0.187 nan 8.290 nan 0.000 0.406 298 I N -0.798 119.761 120.570 -0.018 0.000 2.163 298 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 298 I C 2.745 178.899 176.117 0.061 0.000 1.085 298 I CA 1.298 62.642 61.300 0.073 0.000 1.347 298 I CB -0.508 37.547 38.000 0.093 0.000 1.044 298 I HN 0.299 nan 8.210 nan 0.000 0.408 299 S N 0.511 116.224 115.700 0.021 0.000 2.359 299 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 299 S C 1.684 176.295 174.600 0.019 0.000 1.035 299 S CA 1.907 60.117 58.200 0.017 0.000 1.018 299 S CB -0.286 62.917 63.200 0.006 0.000 0.876 299 S HN 0.376 nan 8.310 nan 0.000 0.448 300 D N 1.016 121.420 120.400 0.005 0.000 2.178 300 D HA 0.067 4.707 4.640 -0.000 0.000 0.202 300 D C 2.007 178.314 176.300 0.012 0.000 0.974 300 D CA 1.136 55.137 54.000 0.002 0.000 0.841 300 D CB -0.438 40.352 40.800 -0.016 0.000 0.953 300 D HN 0.478 nan 8.370 nan 0.000 0.478 301 A N 0.149 122.985 122.820 0.027 0.000 2.067 301 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 301 A C 2.248 179.878 177.584 0.077 0.000 1.156 301 A CA 0.282 52.344 52.037 0.042 0.000 0.683 301 A CB -0.422 18.611 19.000 0.055 0.000 0.808 301 A HN 0.161 nan 8.150 nan 0.000 0.455 302 I N 0.087 120.712 120.570 0.091 0.000 2.179 302 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 302 I C -0.590 175.576 176.117 0.081 0.000 1.088 302 I CA 1.253 62.620 61.300 0.111 0.000 1.357 302 I CB -0.872 37.175 38.000 0.079 0.000 1.051 302 I HN 0.205 nan 8.210 nan 0.000 0.409 303 P HA -0.227 nan 4.420 nan 0.000 0.215 303 P C 1.438 178.757 177.300 0.032 0.000 1.153 303 P CA 1.493 64.614 63.100 0.035 0.000 0.853 303 P CB -0.052 31.660 31.700 0.019 0.000 0.788 304 E N -0.329 119.887 120.200 0.026 0.000 2.077 304 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 304 E C 1.963 178.579 176.600 0.027 0.000 0.989 304 E CA 0.863 57.269 56.400 0.010 0.000 0.800 304 E CB -0.552 29.143 29.700 -0.009 0.000 0.746 304 E HN 0.131 nan 8.360 nan 0.000 0.452 305 L N 0.648 121.913 121.223 0.070 0.000 2.017 305 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 305 L C 2.672 179.629 176.870 0.145 0.000 1.073 305 L CA 1.472 56.390 54.840 0.130 0.000 0.745 305 L CB -0.323 41.874 42.059 0.230 0.000 0.894 305 L HN 0.103 nan 8.230 nan 0.000 0.432 306 K N -0.112 120.361 120.400 0.121 0.000 2.032 306 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 306 K C 2.179 178.818 176.600 0.064 0.000 1.048 306 K CA 1.519 57.866 56.287 0.101 0.000 0.927 306 K CB -0.322 32.221 32.500 0.072 0.000 0.712 306 K HN 0.305 nan 8.250 nan 0.000 0.441 307 A N 1.111 123.950 122.820 0.032 0.000 1.902 307 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 307 A C 2.245 179.809 177.584 -0.033 0.000 1.181 307 A CA 1.870 53.904 52.037 -0.006 0.000 0.623 307 A CB -0.478 18.508 19.000 -0.023 0.000 0.818 307 A HN 0.182 nan 8.150 nan 0.000 0.443 308 S N -0.256 115.432 115.700 -0.021 0.000 2.368 308 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 308 S C 1.795 176.391 174.600 -0.006 0.000 1.029 308 S CA 1.318 59.487 58.200 -0.052 0.000 0.988 308 S CB -0.466 62.710 63.200 -0.040 0.000 0.838 308 S HN 0.537 nan 8.310 nan 0.000 0.462 309 I N 1.639 122.257 120.570 0.080 0.000 2.163 309 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 309 I C 2.526 178.685 176.117 0.071 0.000 1.085 309 I CA 1.327 62.695 61.300 0.113 0.000 1.347 309 I CB -0.273 37.867 38.000 0.233 0.000 1.044 309 I HN 0.236 nan 8.210 nan 0.000 0.408 310 K N 1.390 121.823 120.400 0.053 0.000 2.103 310 K HA -0.264 4.056 4.320 -0.000 0.000 0.207 310 K C 2.236 178.843 176.600 0.011 0.000 1.048 310 K CA 1.643 57.952 56.287 0.037 0.000 0.930 310 K CB -0.068 32.445 32.500 0.022 0.000 0.716 310 K HN 0.134 nan 8.250 nan 0.000 0.444 311 K N -0.318 120.043 120.400 -0.065 0.000 2.057 311 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 311 K C 2.040 178.630 176.600 -0.016 0.000 1.049 311 K CA 1.625 57.805 56.287 -0.177 0.000 0.931 311 K CB -0.319 31.901 32.500 -0.466 0.000 0.714 311 K HN 0.331 nan 8.250 nan 0.000 0.440 312 G N 0.800 109.641 108.800 0.069 0.000 2.404 312 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 312 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 312 G C 1.154 176.205 174.900 0.251 0.000 1.174 312 G CA 0.801 46.066 45.100 0.274 0.000 0.780 312 G HN 0.404 nan 8.290 nan 0.000 0.537 313 E N 0.496 120.781 120.200 0.142 0.000 2.051 313 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 313 E C 2.179 178.855 176.600 0.127 0.000 0.991 313 E CA 1.126 57.596 56.400 0.118 0.000 0.799 313 E CB -0.067 29.686 29.700 0.089 0.000 0.748 313 E HN 0.241 nan 8.360 nan 0.000 0.449 314 D N 0.097 120.574 120.400 0.128 0.000 2.149 314 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 314 D C 1.567 177.966 176.300 0.166 0.000 0.990 314 D CA 0.713 54.782 54.000 0.115 0.000 0.839 314 D CB -0.265 40.587 40.800 0.087 0.000 0.948 314 D HN 0.114 nan 8.370 nan 0.000 0.460 315 F N 1.058 121.087 119.950 0.132 0.000 2.146 315 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 315 F C 2.060 177.912 175.800 0.085 0.000 1.096 315 F CA 0.946 59.040 58.000 0.156 0.000 1.275 315 F CB -0.181 38.993 39.000 0.291 0.000 1.008 315 F HN -0.200 nan 8.300 nan 0.000 0.480 316 V N 0.905 120.865 119.914 0.077 0.000 2.515 316 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 316 V C 2.261 178.290 176.094 -0.107 0.000 1.058 316 V CA 1.934 64.202 62.300 -0.054 0.000 1.064 316 V CB -0.794 31.076 31.823 0.078 0.000 0.675 316 V HN 0.291 nan 8.190 nan 0.000 0.461 317 K N 0.642 121.011 120.400 -0.052 0.000 2.211 317 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 317 K C 2.157 178.699 176.600 -0.098 0.000 1.047 317 K CA 1.880 58.135 56.287 -0.054 0.000 0.935 317 K CB -0.444 32.047 32.500 -0.015 0.000 0.728 317 K HN 0.713 nan 8.250 nan 0.000 0.452 318 T N -0.970 113.486 114.554 -0.164 0.000 3.085 318 T HA 0.072 4.422 4.350 -0.000 0.000 0.263 318 T C 1.035 175.604 174.700 -0.220 0.000 1.127 318 T CA 0.064 62.054 62.100 -0.183 0.000 1.103 318 T CB -0.123 68.620 68.868 -0.208 0.000 0.921 318 T HN -0.051 nan 8.240 nan 0.000 0.510 319 L N 0.000 121.068 121.223 -0.259 0.000 2.949 319 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 319 L CA 0.000 54.706 54.840 -0.223 0.000 0.813 319 L CB 0.000 41.927 42.059 -0.219 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502