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 2v0t_1_E DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA XXXXXVLTPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.607 174.600 0.011 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 K N 4.028 124.436 120.400 0.014 0.000 2.319 3 K HA 0.356 4.676 4.320 -0.000 0.000 0.265 3 K C -1.884 174.746 176.600 0.049 0.000 1.000 3 K CA -1.282 55.017 56.287 0.019 0.000 0.943 3 K CB 0.185 32.690 32.500 0.008 0.000 0.950 3 K HN 0.438 nan 8.250 nan 0.000 0.485 4 P HA -0.080 nan 4.420 nan 0.000 0.273 4 P C -0.916 176.441 177.300 0.094 0.000 1.250 4 P CA -0.345 62.797 63.100 0.070 0.000 0.793 4 P CB 0.450 32.194 31.700 0.074 0.000 1.011 5 Q N 1.604 121.459 119.800 0.092 0.000 2.263 5 Q HA 0.055 4.394 4.340 -0.000 0.000 0.289 5 Q C -1.962 174.105 176.000 0.111 0.000 1.061 5 Q CA -1.136 54.725 55.803 0.097 0.000 0.927 5 Q CB 0.022 28.810 28.738 0.083 0.000 1.154 5 Q HN 0.256 nan 8.270 nan 0.000 0.378 6 P HA 0.195 nan 4.420 nan 0.000 0.274 6 P C -0.763 176.562 177.300 0.042 0.000 1.237 6 P CA 0.091 63.261 63.100 0.116 0.000 0.793 6 P CB 0.733 32.492 31.700 0.098 0.000 0.977 7 I N 0.520 121.114 120.570 0.040 0.000 2.498 7 I HA 0.497 4.666 4.170 -0.000 0.000 0.290 7 I C -0.135 175.978 176.117 -0.007 0.000 1.032 7 I CA -0.991 60.305 61.300 -0.008 0.000 1.073 7 I CB 2.076 40.114 38.000 0.063 0.000 1.251 7 I HN 0.268 nan 8.210 nan 0.000 0.426 8 A N 5.333 128.104 122.820 -0.083 0.000 2.277 8 A HA 0.848 5.168 4.320 -0.000 0.000 0.318 8 A C -0.327 177.298 177.584 0.069 0.000 1.339 8 A CA -0.447 51.580 52.037 -0.016 0.000 0.875 8 A CB 0.671 19.521 19.000 -0.250 0.000 1.158 8 A HN 0.757 nan 8.150 nan 0.000 0.514 9 A N 2.161 125.099 122.820 0.196 0.000 2.303 9 A HA 0.753 5.072 4.320 -0.000 0.000 0.320 9 A C 0.241 177.897 177.584 0.119 0.000 1.192 9 A CA -0.002 52.099 52.037 0.105 0.000 0.821 9 A CB 0.870 19.904 19.000 0.057 0.000 1.188 9 A HN 1.915 nan 8.150 nan 0.000 0.492 10 A N 2.944 125.650 122.820 -0.191 0.000 2.260 10 A HA 0.509 4.829 4.320 -0.000 0.000 0.312 10 A C 0.007 177.398 177.584 -0.322 0.000 1.321 10 A CA -0.553 51.192 52.037 -0.487 0.000 0.928 10 A CB -0.263 18.121 19.000 -1.027 0.000 1.158 10 A HN 0.738 nan 8.150 nan 0.000 0.542 11 N N 3.149 121.792 118.700 -0.095 0.000 2.602 11 N HA 0.100 4.840 4.740 -0.000 0.000 0.238 11 N C 0.231 175.804 175.510 0.105 0.000 1.084 11 N CA -0.650 52.386 53.050 -0.023 0.000 0.952 11 N CB 0.038 38.550 38.487 0.042 0.000 1.244 11 N HN 0.685 nan 8.380 nan 0.000 0.512 12 W N 3.242 124.503 121.300 -0.065 0.000 2.611 12 W HA 0.042 4.701 4.660 -0.000 0.000 0.251 12 W C 1.120 177.612 176.519 -0.045 0.000 1.265 12 W CA -0.109 57.202 57.345 -0.056 0.000 1.295 12 W CB -0.658 28.774 29.460 -0.047 0.000 1.129 12 W HN 0.530 nan 8.180 nan 0.000 0.630 13 K N -1.464 119.015 120.400 0.132 0.000 2.009 13 K HA -0.353 3.967 4.320 -0.000 0.000 0.262 13 K C 0.290 176.928 176.600 0.062 0.000 1.647 13 K CA 1.347 57.657 56.287 0.038 0.000 0.655 13 K CB -1.550 30.967 32.500 0.028 0.000 0.797 13 K HN 0.031 nan 8.250 nan 0.000 0.855 14 C N 3.328 122.659 119.300 0.053 0.000 2.484 14 C HA 0.301 4.761 4.460 -0.000 0.000 0.494 14 C C -0.708 174.318 174.990 0.061 0.000 1.052 14 C CA -0.280 58.770 59.018 0.054 0.000 1.307 14 C CB -2.303 25.469 27.740 0.053 0.000 1.464 14 C HN 0.363 nan 8.230 nan 0.000 0.564 15 N N 1.219 119.964 118.700 0.075 0.000 2.610 15 N HA 0.684 5.424 4.740 -0.000 0.000 0.264 15 N C -0.607 174.883 175.510 -0.035 0.000 1.348 15 N CA 0.275 53.332 53.050 0.012 0.000 0.819 15 N CB 2.099 40.564 38.487 -0.037 0.000 1.521 15 N HN 0.755 nan 8.380 nan 0.000 0.497 16 G N 0.219 108.943 108.800 -0.127 0.000 2.640 16 G HA2 0.017 3.977 3.960 -0.000 0.000 0.686 16 G HA3 0.017 3.977 3.960 -0.000 0.000 0.686 16 G C -0.746 174.035 174.900 -0.199 0.000 1.229 16 G CA -0.363 44.559 45.100 -0.297 0.000 0.796 16 G HN 0.766 nan 8.290 nan 0.000 0.654 17 S N 0.426 115.984 115.700 -0.235 0.000 2.718 17 S HA 0.638 5.108 4.470 -0.000 0.000 0.300 17 S C 1.219 175.702 174.600 -0.194 0.000 1.117 17 S CA 0.142 58.264 58.200 -0.131 0.000 1.002 17 S CB 2.088 65.237 63.200 -0.085 0.000 1.092 17 S HN 0.846 nan 8.310 nan 0.000 0.542 18 Q N -0.052 119.711 119.800 -0.063 0.000 2.077 18 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 18 Q C 2.086 178.025 176.000 -0.102 0.000 0.989 18 Q CA 1.990 57.760 55.803 -0.056 0.000 0.853 18 Q CB -0.327 28.424 28.738 0.022 0.000 0.907 18 Q HN 0.772 nan 8.270 nan 0.000 0.418 19 Q N 0.323 120.069 119.800 -0.091 0.000 2.020 19 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 19 Q C 2.158 178.072 176.000 -0.145 0.000 0.982 19 Q CA 2.176 57.921 55.803 -0.097 0.000 0.838 19 Q CB -0.292 28.401 28.738 -0.074 0.000 0.899 19 Q HN 0.431 nan 8.270 nan 0.000 0.423 20 S N -0.628 114.962 115.700 -0.183 0.000 2.368 20 S HA -0.103 4.366 4.470 -0.000 0.000 0.224 20 S C 1.988 176.389 174.600 -0.331 0.000 1.029 20 S CA 1.164 59.224 58.200 -0.233 0.000 0.988 20 S CB -0.592 62.466 63.200 -0.236 0.000 0.838 20 S HN 0.425 nan 8.310 nan 0.000 0.462 21 L N 1.248 122.227 121.223 -0.407 0.000 2.093 21 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 21 L C 2.957 179.648 176.870 -0.300 0.000 1.085 21 L CA 1.238 55.766 54.840 -0.520 0.000 0.755 21 L CB -0.815 40.878 42.059 -0.610 0.000 0.904 21 L HN 0.352 nan 8.230 nan 0.000 0.435 22 S N -0.224 115.358 115.700 -0.197 0.000 2.368 22 S HA -0.188 4.281 4.470 -0.000 0.000 0.225 22 S C 1.813 176.328 174.600 -0.143 0.000 1.030 22 S CA 1.319 59.446 58.200 -0.123 0.000 0.999 22 S CB -0.177 62.974 63.200 -0.082 0.000 0.844 22 S HN 0.461 nan 8.310 nan 0.000 0.459 23 E N 0.812 120.914 120.200 -0.163 0.000 2.150 23 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 23 E C 2.082 178.552 176.600 -0.216 0.000 0.985 23 E CA 0.507 56.814 56.400 -0.154 0.000 0.814 23 E CB -0.213 29.410 29.700 -0.128 0.000 0.752 23 E HN 0.381 nan 8.360 nan 0.000 0.466 24 L N 0.874 121.906 121.223 -0.319 0.000 1.994 24 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 24 L C 2.449 178.895 176.870 -0.707 0.000 1.071 24 L CA 1.247 55.775 54.840 -0.519 0.000 0.745 24 L CB -0.247 41.456 42.059 -0.594 0.000 0.892 24 L HN 0.179 nan 8.230 nan 0.000 0.431 25 I N -0.128 120.182 120.570 -0.433 0.000 2.248 25 I HA -0.365 3.805 4.170 -0.000 0.000 0.248 25 I C 2.057 178.080 176.117 -0.157 0.000 1.107 25 I CA 1.335 62.489 61.300 -0.243 0.000 1.373 25 I CB -0.418 37.558 38.000 -0.039 0.000 1.055 25 I HN 0.325 nan 8.210 nan 0.000 0.418 26 D N 0.614 120.931 120.400 -0.137 0.000 2.117 26 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 26 D C 2.212 178.490 176.300 -0.036 0.000 0.987 26 D CA 1.027 54.985 54.000 -0.070 0.000 0.829 26 D CB -0.292 40.469 40.800 -0.065 0.000 0.961 26 D HN 0.257 nan 8.370 nan 0.000 0.460 27 L N 0.027 121.205 121.223 -0.075 0.000 2.012 27 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 27 L C 2.227 179.216 176.870 0.198 0.000 1.073 27 L CA 1.349 56.206 54.840 0.028 0.000 0.748 27 L CB -0.281 41.777 42.059 -0.002 0.000 0.891 27 L HN -0.038 nan 8.230 nan 0.000 0.431 28 F N 0.615 120.571 119.950 0.010 0.000 2.102 28 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 28 F C 2.527 178.285 175.800 -0.070 0.000 1.105 28 F CA 0.965 58.921 58.000 -0.074 0.000 1.239 28 F CB -1.568 37.236 39.000 -0.326 0.000 0.991 28 F HN 0.245 nan 8.300 nan 0.000 0.474 29 N N 0.179 118.951 118.700 0.120 0.000 2.149 29 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 29 N C 1.970 177.558 175.510 0.131 0.000 1.019 29 N CA 1.657 54.769 53.050 0.103 0.000 0.857 29 N CB -0.694 37.807 38.487 0.024 0.000 0.997 29 N HN 0.326 nan 8.380 nan 0.000 0.426 30 S N -1.166 114.605 115.700 0.119 0.000 2.562 30 S HA 0.067 4.537 4.470 -0.000 0.000 0.221 30 S C 0.639 175.318 174.600 0.131 0.000 0.975 30 S CA -0.132 58.123 58.200 0.091 0.000 0.918 30 S CB -0.296 62.943 63.200 0.064 0.000 0.772 30 S HN 0.014 nan 8.310 nan 0.000 0.531 31 T N 2.979 117.665 114.554 0.220 0.000 2.794 31 T HA 0.325 4.675 4.350 -0.000 0.000 0.296 31 T C -0.176 174.682 174.700 0.263 0.000 0.949 31 T CA -0.132 62.103 62.100 0.225 0.000 1.101 31 T CB 1.218 70.230 68.868 0.240 0.000 0.905 31 T HN 0.182 nan 8.240 nan 0.000 0.516 32 S N 3.213 119.011 115.700 0.165 0.000 2.448 32 S HA 0.373 4.843 4.470 -0.000 0.000 0.279 32 S C 0.099 174.779 174.600 0.133 0.000 1.195 32 S CA -0.539 57.747 58.200 0.144 0.000 1.051 32 S CB -0.199 63.050 63.200 0.081 0.000 0.948 32 S HN 0.475 nan 8.310 nan 0.000 0.493 33 I N 4.211 124.871 120.570 0.151 0.000 2.355 33 I HA 0.321 4.490 4.170 -0.000 0.000 0.288 33 I C 0.302 176.415 176.117 -0.005 0.000 0.999 33 I CA -0.340 60.977 61.300 0.029 0.000 1.163 33 I CB 1.220 39.179 38.000 -0.067 0.000 1.316 33 I HN 0.543 nan 8.210 nan 0.000 0.454 34 N N 6.251 124.972 118.700 0.035 0.000 2.458 34 N HA 0.179 4.918 4.740 -0.000 0.000 0.274 34 N C -0.705 174.881 175.510 0.125 0.000 1.242 34 N CA -0.291 52.800 53.050 0.069 0.000 0.904 34 N CB 0.333 38.870 38.487 0.083 0.000 1.206 34 N HN 0.740 nan 8.380 nan 0.000 0.510 35 H N -3.386 115.678 119.070 -0.009 0.000 2.981 35 H HA 0.309 4.865 4.556 -0.000 0.000 0.327 35 H C -1.444 173.871 175.328 -0.021 0.000 1.342 35 H CA -0.943 55.096 56.048 -0.016 0.000 1.123 35 H CB 0.456 30.199 29.762 -0.032 0.000 1.851 35 H HN -0.291 nan 8.280 nan 0.000 0.531 36 D N 0.874 121.303 120.400 0.049 0.000 2.363 36 D HA 0.316 4.956 4.640 -0.000 0.000 0.263 36 D C -0.991 175.291 176.300 -0.030 0.000 1.258 36 D CA 0.391 54.386 54.000 -0.009 0.000 0.907 36 D CB 0.685 41.514 40.800 0.048 0.000 1.107 36 D HN 0.543 nan 8.370 nan 0.000 0.495 37 V N 3.847 123.653 119.914 -0.179 0.000 2.891 37 V HA 0.300 4.420 4.120 -0.000 0.000 0.304 37 V C -1.528 174.435 176.094 -0.219 0.000 1.171 37 V CA -0.793 61.393 62.300 -0.190 0.000 0.943 37 V CB 2.216 33.839 31.823 -0.332 0.000 1.037 37 V HN 0.457 nan 8.190 nan 0.000 0.427 38 Q N 5.038 124.729 119.800 -0.183 0.000 2.360 38 Q HA 0.523 4.863 4.340 -0.000 0.000 0.254 38 Q C -0.844 174.906 176.000 -0.417 0.000 0.975 38 Q CA -0.017 55.628 55.803 -0.263 0.000 0.912 38 Q CB 0.866 29.501 28.738 -0.172 0.000 1.212 38 Q HN 0.894 nan 8.270 nan 0.000 0.452 39 C N 3.329 122.253 119.300 -0.627 0.000 2.401 39 C HA 0.824 5.284 4.460 -0.000 0.000 0.365 39 C C -0.405 174.138 174.990 -0.745 0.000 1.250 39 C CA -0.731 57.771 59.018 -0.859 0.000 2.131 39 C CB 0.614 27.296 27.740 -1.764 0.000 2.445 39 C HN 0.670 nan 8.230 nan 0.000 0.550 40 V N 3.062 122.664 119.914 -0.520 0.000 2.760 40 V HA 0.515 4.635 4.120 -0.000 0.000 0.309 40 V C -0.684 175.239 176.094 -0.285 0.000 1.077 40 V CA -0.469 61.574 62.300 -0.428 0.000 0.910 40 V CB 1.891 33.426 31.823 -0.481 0.000 1.008 40 V HN 0.643 nan 8.190 nan 0.000 0.424 41 V N 3.448 123.208 119.914 -0.257 0.000 2.350 41 V HA 0.690 4.810 4.120 -0.000 0.000 0.285 41 V C 0.369 176.213 176.094 -0.417 0.000 1.014 41 V CA -0.436 61.588 62.300 -0.460 0.000 0.831 41 V CB 1.679 33.223 31.823 -0.465 0.000 1.000 41 V HN 1.010 nan 8.190 nan 0.000 0.433 42 A N 4.305 126.862 122.820 -0.439 0.000 2.444 42 A HA 0.695 5.015 4.320 -0.000 0.000 0.332 42 A C 0.544 177.992 177.584 -0.227 0.000 1.430 42 A CA -0.208 51.686 52.037 -0.237 0.000 0.975 42 A CB 0.209 19.132 19.000 -0.128 0.000 1.147 42 A HN 0.917 nan 8.150 nan 0.000 0.524 43 S N 1.751 117.385 115.700 -0.110 0.000 2.730 43 S HA 0.681 5.151 4.470 -0.000 0.000 0.284 43 S C 0.614 175.277 174.600 0.106 0.000 1.153 43 S CA 0.154 58.466 58.200 0.186 0.000 0.995 43 S CB 0.642 64.056 63.200 0.357 0.000 1.058 43 S HN 1.281 nan 8.310 nan 0.000 0.552 44 T N -0.744 113.931 114.554 0.202 0.000 2.795 44 T HA 0.188 4.537 4.350 -0.000 0.000 0.314 44 T C 0.786 175.470 174.700 -0.026 0.000 1.069 44 T CA -0.226 61.864 62.100 -0.017 0.000 1.071 44 T CB -0.368 68.516 68.868 0.026 0.000 0.988 44 T HN 0.444 nan 8.240 nan 0.000 0.543 45 F N 0.981 120.926 119.950 -0.009 0.000 2.120 45 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 45 F C 2.711 178.451 175.800 -0.100 0.000 1.095 45 F CA 0.903 58.867 58.000 -0.059 0.000 1.249 45 F CB -1.369 37.575 39.000 -0.093 0.000 0.995 45 F HN 0.371 nan 8.300 nan 0.000 0.480 46 V N -0.807 119.117 119.914 0.016 0.000 2.392 46 V HA -0.301 3.818 4.120 -0.000 0.000 0.249 46 V C 1.626 177.651 176.094 -0.115 0.000 1.059 46 V CA 2.202 64.410 62.300 -0.153 0.000 1.051 46 V CB -0.902 30.703 31.823 -0.363 0.000 0.658 46 V HN 0.463 nan 8.190 nan 0.000 0.455 47 H N -1.442 117.707 119.070 0.133 0.000 2.551 47 H HA 0.258 4.814 4.556 -0.000 0.000 0.271 47 H C 1.947 177.395 175.328 0.199 0.000 0.984 47 H CA -0.216 55.926 56.048 0.157 0.000 1.164 47 H CB 0.132 30.001 29.762 0.178 0.000 1.437 47 H HN 0.288 nan 8.280 nan 0.000 0.550 48 L N 0.329 121.728 121.223 0.293 0.000 2.042 48 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 48 L C 2.691 179.816 176.870 0.425 0.000 1.076 48 L CA 1.136 56.179 54.840 0.339 0.000 0.749 48 L CB -0.378 41.885 42.059 0.340 0.000 0.893 48 L HN 0.411 nan 8.230 nan 0.000 0.432 49 A N -0.458 122.648 122.820 0.478 0.000 1.902 49 A HA -0.275 4.044 4.320 -0.000 0.000 0.217 49 A C 2.343 180.062 177.584 0.224 0.000 1.181 49 A CA 2.000 54.285 52.037 0.413 0.000 0.623 49 A CB -0.535 18.720 19.000 0.425 0.000 0.818 49 A HN 0.422 nan 8.150 nan 0.000 0.443 50 M N -0.533 119.198 119.600 0.219 0.000 2.132 50 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 50 M C 2.022 178.411 176.300 0.148 0.000 1.065 50 M CA 2.179 57.577 55.300 0.163 0.000 1.122 50 M CB -0.361 32.348 32.600 0.182 0.000 1.365 50 M HN 0.459 nan 8.290 nan 0.000 0.411 51 T N 0.464 115.134 114.554 0.194 0.000 2.737 51 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 51 T C 1.714 176.486 174.700 0.120 0.000 1.038 51 T CA 1.393 63.596 62.100 0.172 0.000 1.144 51 T CB -0.219 68.770 68.868 0.201 0.000 0.866 51 T HN 0.399 nan 8.240 nan 0.000 0.434 52 K N 0.724 121.199 120.400 0.125 0.000 2.089 52 K HA -0.192 4.127 4.320 -0.000 0.000 0.210 52 K C 2.477 179.100 176.600 0.039 0.000 1.048 52 K CA 1.615 57.942 56.287 0.066 0.000 0.926 52 K CB -0.061 32.452 32.500 0.020 0.000 0.714 52 K HN 0.448 nan 8.250 nan 0.000 0.448 53 E N 0.308 120.537 120.200 0.048 0.000 2.051 53 E HA -0.140 4.209 4.350 -0.000 0.000 0.189 53 E C 1.776 178.393 176.600 0.028 0.000 0.979 53 E CA 0.826 57.244 56.400 0.029 0.000 0.803 53 E CB 0.233 29.956 29.700 0.037 0.000 0.761 53 E HN 0.242 nan 8.360 nan 0.000 0.451 54 R N 0.042 120.566 120.500 0.039 0.000 2.223 54 R HA 0.220 4.560 4.340 -0.000 0.000 0.198 54 R C 0.941 177.252 176.300 0.018 0.000 0.984 54 R CA -0.103 56.012 56.100 0.025 0.000 1.018 54 R CB 0.241 30.555 30.300 0.023 0.000 0.945 54 R HN 0.162 nan 8.270 nan 0.000 0.479 55 L N 2.790 124.031 121.223 0.029 0.000 2.312 55 L HA 0.088 4.428 4.340 -0.000 0.000 0.287 55 L C 0.522 177.402 176.870 0.016 0.000 1.091 55 L CA 0.270 55.117 54.840 0.012 0.000 0.846 55 L CB 0.912 42.990 42.059 0.031 0.000 1.219 55 L HN 0.157 nan 8.230 nan 0.000 0.439 56 S N 1.926 117.632 115.700 0.010 0.000 2.559 56 S HA 0.023 4.493 4.470 -0.000 0.000 0.226 56 S C 0.733 175.365 174.600 0.053 0.000 1.000 56 S CA -0.325 57.889 58.200 0.024 0.000 0.948 56 S CB -0.118 63.085 63.200 0.004 0.000 0.870 56 S HN 0.702 nan 8.310 nan 0.000 0.497 57 H N 4.762 123.804 119.070 -0.047 0.000 3.070 57 H HA 0.164 4.719 4.556 -0.000 0.000 0.313 57 H C -1.487 173.905 175.328 0.107 0.000 0.997 57 H CA -0.847 55.207 56.048 0.010 0.000 1.438 57 H CB 1.228 30.946 29.762 -0.074 0.000 1.455 57 H HN 0.140 nan 8.280 nan 0.000 0.575 58 P HA -0.160 nan 4.420 nan 0.000 0.217 58 P C 0.746 178.211 177.300 0.276 0.000 1.148 58 P CA 1.314 64.528 63.100 0.189 0.000 0.828 58 P CB 0.403 32.139 31.700 0.061 0.000 0.783 59 K N -1.465 119.229 120.400 0.491 0.000 2.444 59 K HA 0.128 4.448 4.320 -0.000 0.000 0.193 59 K C 0.298 176.867 176.600 -0.052 0.000 1.024 59 K CA 0.128 56.498 56.287 0.139 0.000 1.077 59 K CB -0.050 32.447 32.500 -0.005 0.000 0.833 59 K HN 0.220 nan 8.250 nan 0.000 0.517 60 F N 0.819 120.725 119.950 -0.074 0.000 2.450 60 F HA 0.240 4.767 4.527 -0.000 0.000 0.332 60 F C 0.451 176.163 175.800 -0.146 0.000 1.093 60 F CA -1.303 56.606 58.000 -0.151 0.000 1.003 60 F CB 1.357 40.296 39.000 -0.102 0.000 1.151 60 F HN -0.298 nan 8.300 nan 0.000 0.474 61 V N 1.423 121.271 119.914 -0.110 0.000 3.074 61 V HA 0.709 4.829 4.120 -0.000 0.000 0.314 61 V C -0.469 175.547 176.094 -0.130 0.000 1.117 61 V CA -1.221 60.988 62.300 -0.152 0.000 1.014 61 V CB 1.887 33.468 31.823 -0.404 0.000 1.057 61 V HN 0.728 nan 8.190 nan 0.000 0.438 62 I N 0.561 121.115 120.570 -0.027 0.000 2.498 62 I HA 0.995 5.165 4.170 -0.000 0.000 0.301 62 I C -0.020 176.146 176.117 0.083 0.000 0.984 62 I CA -0.585 60.720 61.300 0.008 0.000 1.204 62 I CB 1.606 39.649 38.000 0.072 0.000 1.362 62 I HN 1.046 nan 8.210 nan 0.000 0.471 63 A N 4.037 126.898 122.820 0.068 0.000 2.469 63 A HA 0.912 5.232 4.320 -0.000 0.000 0.299 63 A C -0.477 177.177 177.584 0.117 0.000 1.098 63 A CA -0.550 51.591 52.037 0.173 0.000 0.737 63 A CB 1.450 20.549 19.000 0.164 0.000 1.312 63 A HN 1.143 nan 8.150 nan 0.000 0.414 64 A N -0.209 122.708 122.820 0.161 0.000 2.264 64 A HA 0.613 4.933 4.320 -0.000 0.000 0.304 64 A C 0.336 177.895 177.584 -0.042 0.000 1.100 64 A CA -0.359 51.709 52.037 0.052 0.000 0.839 64 A CB 0.559 19.685 19.000 0.209 0.000 1.121 64 A HN 0.832 nan 8.150 nan 0.000 0.496 65 Q N -0.539 119.130 119.800 -0.218 0.000 2.282 65 Q HA 0.170 4.510 4.340 -0.000 0.000 0.206 65 Q C -0.441 175.487 176.000 -0.121 0.000 0.878 65 Q CA 0.099 55.798 55.803 -0.173 0.000 0.944 65 Q CB 0.356 28.948 28.738 -0.244 0.000 1.100 65 Q HN 0.728 nan 8.270 nan 0.000 0.509 66 N N -0.782 117.872 118.700 -0.077 0.000 3.533 66 N HA 0.546 5.285 4.740 -0.000 0.000 0.229 66 N C -2.185 173.435 175.510 0.183 0.000 1.418 66 N CA 0.056 53.130 53.050 0.040 0.000 0.880 66 N CB 1.066 39.585 38.487 0.053 0.000 1.415 66 N HN -0.004 nan 8.380 nan 0.000 0.491 67 A N 0.074 122.941 122.820 0.078 0.000 2.544 67 A HA 0.638 4.958 4.320 -0.000 0.000 0.291 67 A C -1.450 176.083 177.584 -0.085 0.000 1.055 67 A CA -0.504 51.541 52.037 0.013 0.000 0.651 67 A CB 0.197 19.150 19.000 -0.078 0.000 1.296 67 A HN 0.867 nan 8.150 nan 0.000 0.431 68 I N -2.217 118.265 120.570 -0.147 0.000 2.982 68 I HA 0.815 4.985 4.170 -0.000 0.000 0.312 68 I C 1.038 177.022 176.117 -0.222 0.000 1.041 68 I CA -0.457 60.712 61.300 -0.218 0.000 1.053 68 I CB 1.964 39.764 38.000 -0.334 0.000 1.248 68 I HN 0.845 nan 8.210 nan 0.000 0.471 69 A N 2.523 125.202 122.820 -0.235 0.000 1.898 69 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 69 A C 1.056 178.558 177.584 -0.136 0.000 1.181 69 A CA 1.167 53.100 52.037 -0.174 0.000 0.620 69 A CB -0.190 18.721 19.000 -0.148 0.000 0.819 69 A HN 0.760 nan 8.150 nan 0.000 0.442 70 K N -0.138 120.157 120.400 -0.176 0.000 2.422 70 K HA 0.488 4.808 4.320 -0.000 0.000 0.251 70 K C -0.813 175.778 176.600 -0.015 0.000 0.933 70 K CA -0.493 55.751 56.287 -0.072 0.000 0.798 70 K CB 2.109 34.598 32.500 -0.019 0.000 1.238 70 K HN 0.193 nan 8.250 nan 0.000 0.428 71 S N 0.350 116.092 115.700 0.069 0.000 2.589 71 S HA 0.571 5.041 4.470 -0.000 0.000 0.265 71 S C 0.436 175.204 174.600 0.280 0.000 1.342 71 S CA 0.430 58.714 58.200 0.139 0.000 1.005 71 S CB 1.010 64.255 63.200 0.075 0.000 0.909 71 S HN 0.903 nan 8.310 nan 0.000 0.555 72 G N -0.161 108.790 108.800 0.251 0.000 2.302 72 G HA2 0.360 4.319 3.960 -0.000 0.000 0.264 72 G HA3 0.360 4.319 3.960 -0.000 0.000 0.264 72 G C -0.947 173.818 174.900 -0.226 0.000 1.335 72 G CA -0.376 44.764 45.100 0.067 0.000 0.982 72 G HN 1.061 nan 8.290 nan 0.000 0.473 73 A N 0.002 122.402 122.820 -0.700 0.000 3.037 73 A HA 0.663 4.983 4.320 -0.000 0.000 0.272 73 A C -0.534 176.470 177.584 -0.966 0.000 1.723 73 A CA -0.011 51.648 52.037 -0.631 0.000 1.413 73 A CB -1.256 17.477 19.000 -0.444 0.000 1.112 73 A HN 0.992 nan 8.150 nan 0.000 0.606 74 F N 0.438 120.363 119.950 -0.041 0.000 2.523 74 F HA 0.204 4.731 4.527 -0.000 0.000 0.322 74 F C 0.722 176.488 175.800 -0.057 0.000 1.361 74 F CA -0.684 57.288 58.000 -0.046 0.000 1.151 74 F CB 0.245 39.215 39.000 -0.051 0.000 1.391 74 F HN 0.145 nan 8.300 nan 0.000 0.566 75 T N 1.135 115.698 114.554 0.015 0.000 2.849 75 T HA 0.296 4.646 4.350 -0.000 0.000 0.289 75 T C 1.265 175.967 174.700 0.004 0.000 1.010 75 T CA 1.683 63.779 62.100 -0.006 0.000 1.161 75 T CB 0.419 69.270 68.868 -0.028 0.000 0.989 75 T HN 1.001 nan 8.240 nan 0.000 0.523 76 G N 2.750 111.536 108.800 -0.023 0.000 2.199 76 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.254 76 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.254 76 G C 0.000 174.860 174.900 -0.067 0.000 0.982 76 G CA -0.205 44.871 45.100 -0.040 0.000 0.632 76 G HN 0.634 nan 8.290 nan 0.000 0.529 77 E N -0.271 119.894 120.200 -0.058 0.000 2.227 77 E HA 0.667 5.017 4.350 -0.000 0.000 0.268 77 E C -0.277 176.187 176.600 -0.226 0.000 0.990 77 E CA -0.628 55.707 56.400 -0.107 0.000 0.856 77 E CB 2.328 32.010 29.700 -0.030 0.000 1.159 77 E HN 0.202 nan 8.360 nan 0.000 0.401 78 V N 1.614 121.298 119.914 -0.383 0.000 2.495 78 V HA 0.291 4.411 4.120 -0.000 0.000 0.298 78 V C 0.232 176.170 176.094 -0.260 0.000 1.031 78 V CA -0.642 61.372 62.300 -0.476 0.000 0.871 78 V CB 1.704 32.859 31.823 -1.114 0.000 0.988 78 V HN 0.762 nan 8.190 nan 0.000 0.432 79 S N 4.442 120.043 115.700 -0.165 0.000 2.687 79 S HA 0.594 5.064 4.470 -0.000 0.000 0.283 79 S C 0.924 175.493 174.600 -0.052 0.000 1.170 79 S CA -0.767 57.367 58.200 -0.110 0.000 1.008 79 S CB 1.317 64.476 63.200 -0.069 0.000 1.026 79 S HN 0.472 nan 8.310 nan 0.000 0.541 80 L N 0.582 121.768 121.223 -0.060 0.000 2.046 80 L HA 0.018 4.357 4.340 -0.000 0.000 0.208 80 L C -0.784 176.206 176.870 0.201 0.000 1.077 80 L CA 1.205 56.050 54.840 0.009 0.000 0.747 80 L CB -1.693 40.304 42.059 -0.104 0.000 0.896 80 L HN 0.515 nan 8.230 nan 0.000 0.432 81 P HA -0.151 nan 4.420 nan 0.000 0.218 81 P C 1.796 179.168 177.300 0.120 0.000 1.149 81 P CA 1.419 64.592 63.100 0.123 0.000 0.817 81 P CB 0.052 31.795 31.700 0.073 0.000 0.785 82 I N -1.493 119.129 120.570 0.086 0.000 2.315 82 I HA -0.203 3.966 4.170 -0.000 0.000 0.248 82 I C 2.186 178.385 176.117 0.136 0.000 1.117 82 I CA 1.236 62.578 61.300 0.069 0.000 1.404 82 I CB -0.479 37.506 38.000 -0.025 0.000 1.071 82 I HN -0.100 nan 8.210 nan 0.000 0.419 83 L N 0.383 121.722 121.223 0.193 0.000 2.056 83 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 83 L C 2.601 179.657 176.870 0.310 0.000 1.078 83 L CA 1.270 56.299 54.840 0.315 0.000 0.749 83 L CB -0.541 41.782 42.059 0.440 0.000 0.901 83 L HN 0.177 nan 8.230 nan 0.000 0.433 84 K N 0.549 121.108 120.400 0.265 0.000 2.032 84 K HA -0.280 4.039 4.320 -0.000 0.000 0.209 84 K C 1.781 178.431 176.600 0.082 0.000 1.048 84 K CA 2.224 58.548 56.287 0.062 0.000 0.927 84 K CB -0.144 32.389 32.500 0.055 0.000 0.712 84 K HN 0.206 nan 8.250 nan 0.000 0.441 85 D N -0.576 119.899 120.400 0.126 0.000 2.182 85 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 85 D C 1.399 177.799 176.300 0.167 0.000 0.986 85 D CA 0.919 54.992 54.000 0.121 0.000 0.847 85 D CB -0.067 40.808 40.800 0.125 0.000 0.942 85 D HN 0.237 nan 8.370 nan 0.000 0.467 86 F N -0.121 119.857 119.950 0.046 0.000 2.811 86 F HA 0.248 4.775 4.527 -0.000 0.000 0.301 86 F C 1.713 177.543 175.800 0.050 0.000 1.151 86 F CA 0.817 58.849 58.000 0.054 0.000 1.412 86 F CB 0.247 39.294 39.000 0.079 0.000 1.113 86 F HN 0.103 nan 8.300 nan 0.000 0.579 87 G N 0.945 109.789 108.800 0.073 0.000 2.160 87 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 87 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 87 G C -0.231 174.705 174.900 0.061 0.000 1.022 87 G CA 0.269 45.373 45.100 0.006 0.000 0.741 87 G HN 0.206 nan 8.290 nan 0.000 0.508 88 V N 1.078 121.073 119.914 0.136 0.000 2.350 88 V HA 0.420 4.539 4.120 -0.000 0.000 0.276 88 V C 0.984 177.096 176.094 0.030 0.000 1.028 88 V CA -0.046 62.368 62.300 0.189 0.000 0.860 88 V CB 1.588 33.614 31.823 0.339 0.000 0.990 88 V HN 0.420 nan 8.190 nan 0.000 0.453 89 N N 3.117 121.846 118.700 0.049 0.000 2.171 89 N HA 0.116 4.856 4.740 -0.000 0.000 0.212 89 N C -0.791 174.754 175.510 0.059 0.000 1.184 89 N CA -0.142 52.787 53.050 -0.203 0.000 0.888 89 N CB 0.567 38.972 38.487 -0.136 0.000 1.038 89 N HN 0.614 nan 8.380 nan 0.000 0.517 90 W N 1.024 122.420 121.300 0.160 0.000 2.736 90 W HA 0.620 5.280 4.660 -0.000 0.000 0.335 90 W C -0.432 176.254 176.519 0.279 0.000 1.059 90 W CA -0.440 57.034 57.345 0.214 0.000 1.226 90 W CB 1.385 30.902 29.460 0.096 0.000 1.416 90 W HN -0.223 nan 8.180 nan 0.000 0.505 91 I N 2.153 122.957 120.570 0.391 0.000 2.752 91 I HA 0.508 4.678 4.170 -0.000 0.000 0.295 91 I C -1.429 174.762 176.117 0.124 0.000 1.219 91 I CA -1.028 60.392 61.300 0.199 0.000 1.030 91 I CB 1.697 39.695 38.000 -0.002 0.000 1.259 91 I HN 0.042 nan 8.210 nan 0.000 0.423 92 V N 7.453 127.416 119.914 0.081 0.000 2.427 92 V HA 0.517 4.637 4.120 -0.000 0.000 0.286 92 V C -0.259 175.846 176.094 0.017 0.000 1.034 92 V CA -0.367 61.972 62.300 0.064 0.000 0.893 92 V CB 1.414 33.282 31.823 0.074 0.000 0.982 92 V HN 0.462 nan 8.190 nan 0.000 0.452 93 L N 3.325 124.550 121.223 0.002 0.000 2.431 93 L HA 0.739 5.079 4.340 -0.000 0.000 0.266 93 L C 0.816 177.671 176.870 -0.026 0.000 0.978 93 L CA -0.265 54.559 54.840 -0.028 0.000 0.822 93 L CB 2.113 44.126 42.059 -0.076 0.000 1.310 93 L HN 0.849 nan 8.230 nan 0.000 0.409 94 G N 0.354 109.139 108.800 -0.025 0.000 2.136 94 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 94 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 94 G C 0.294 175.147 174.900 -0.078 0.000 0.989 94 G CA -0.079 44.985 45.100 -0.061 0.000 0.682 94 G HN 0.763 nan 8.290 nan 0.000 0.522 95 H N 1.356 120.364 119.070 -0.103 0.000 3.038 95 H HA 0.178 4.734 4.556 -0.000 0.000 0.338 95 H C 2.149 177.333 175.328 -0.241 0.000 1.041 95 H CA 1.299 57.270 56.048 -0.127 0.000 1.394 95 H CB 0.874 30.594 29.762 -0.071 0.000 1.357 95 H HN 0.413 nan 8.280 nan 0.000 0.600 96 S N 3.012 118.381 115.700 -0.552 0.000 2.400 96 S HA -0.193 4.277 4.470 -0.000 0.000 0.232 96 S C 1.589 175.668 174.600 -0.868 0.000 1.025 96 S CA 1.545 59.323 58.200 -0.703 0.000 0.993 96 S CB -0.103 62.594 63.200 -0.839 0.000 0.808 96 S HN 0.741 nan 8.310 nan 0.000 0.478 97 E N 1.049 121.039 120.200 -0.349 0.000 2.150 97 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 97 E C 2.495 178.785 176.600 -0.516 0.000 0.985 97 E CA 0.779 56.881 56.400 -0.497 0.000 0.814 97 E CB -0.055 29.673 29.700 0.046 0.000 0.752 97 E HN 0.513 nan 8.360 nan 0.000 0.466 98 R N 0.326 120.731 120.500 -0.158 0.000 2.093 98 R HA 0.051 4.390 4.340 -0.000 0.000 0.224 98 R C 2.246 178.449 176.300 -0.163 0.000 1.101 98 R CA 0.614 56.716 56.100 0.003 0.000 0.979 98 R CB -0.094 30.283 30.300 0.129 0.000 0.877 98 R HN 0.074 nan 8.270 nan 0.000 0.441 99 R N 0.434 120.762 120.500 -0.286 0.000 2.115 99 R HA -0.034 4.306 4.340 -0.000 0.000 0.230 99 R C 2.191 178.252 176.300 -0.398 0.000 1.111 99 R CA 1.382 57.298 56.100 -0.306 0.000 0.976 99 R CB -0.169 29.930 30.300 -0.335 0.000 0.870 99 R HN 0.165 nan 8.270 nan 0.000 0.445 100 A N -0.190 122.224 122.820 -0.677 0.000 1.903 100 A HA -0.061 4.259 4.320 -0.000 0.000 0.213 100 A C 1.240 178.579 177.584 -0.408 0.000 1.185 100 A CA 0.874 52.487 52.037 -0.707 0.000 0.628 100 A CB -0.086 18.106 19.000 -1.348 0.000 0.830 100 A HN 0.247 nan 8.150 nan 0.000 0.446 101 Y N -3.110 116.909 120.300 -0.468 0.000 2.558 101 Y HA 0.226 4.776 4.550 -0.000 0.000 0.273 101 Y C 0.633 176.214 175.900 -0.532 0.000 1.100 101 Y CA -0.398 57.331 58.100 -0.617 0.000 1.276 101 Y CB -0.091 37.653 38.460 -1.192 0.000 1.196 101 Y HN 0.346 nan 8.280 nan 0.000 0.527 102 Y N -0.409 119.954 120.300 0.104 0.000 2.720 102 Y HA 0.556 5.106 4.550 -0.000 0.000 0.268 102 Y C 1.527 177.435 175.900 0.013 0.000 1.142 102 Y CA -0.983 57.156 58.100 0.065 0.000 1.193 102 Y CB 0.492 38.993 38.460 0.068 0.000 1.176 102 Y HN 0.193 nan 8.280 nan 0.000 0.542 103 G N 0.358 109.196 108.800 0.063 0.000 2.155 103 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 103 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 103 G C 0.022 174.921 174.900 -0.000 0.000 0.983 103 G CA -0.088 45.029 45.100 0.029 0.000 0.676 103 G HN 0.470 nan 8.290 nan 0.000 0.528 104 E N 2.198 122.386 120.200 -0.020 0.000 1.893 104 E HA 0.345 4.695 4.350 -0.000 0.000 0.269 104 E C 1.281 177.839 176.600 -0.070 0.000 1.129 104 E CA 0.325 56.701 56.400 -0.039 0.000 0.904 104 E CB 0.252 29.930 29.700 -0.037 0.000 1.077 104 E HN 0.551 nan 8.360 nan 0.000 0.407 105 T N 0.386 114.907 114.554 -0.055 0.000 2.701 105 T HA 0.036 4.386 4.350 -0.000 0.000 0.303 105 T C 1.221 175.882 174.700 -0.066 0.000 1.030 105 T CA -0.692 61.372 62.100 -0.059 0.000 1.010 105 T CB 0.672 69.515 68.868 -0.041 0.000 1.007 105 T HN 0.185 nan 8.240 nan 0.000 0.532 106 N N 0.825 119.486 118.700 -0.065 0.000 2.149 106 N HA -0.108 4.631 4.740 -0.000 0.000 0.188 106 N C 1.747 177.223 175.510 -0.056 0.000 1.019 106 N CA 1.373 54.383 53.050 -0.067 0.000 0.857 106 N CB -0.510 37.941 38.487 -0.061 0.000 0.997 106 N HN 0.668 nan 8.380 nan 0.000 0.426 107 E N 0.622 120.795 120.200 -0.044 0.000 2.046 107 E HA 0.053 4.403 4.350 -0.000 0.000 0.190 107 E C 2.152 178.725 176.600 -0.044 0.000 0.982 107 E CA 0.372 56.750 56.400 -0.037 0.000 0.800 107 E CB -0.292 29.392 29.700 -0.026 0.000 0.756 107 E HN 0.341 nan 8.360 nan 0.000 0.449 108 I N 0.139 120.682 120.570 -0.046 0.000 2.163 108 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 108 I C 2.084 178.162 176.117 -0.064 0.000 1.085 108 I CA 0.834 62.103 61.300 -0.051 0.000 1.347 108 I CB -0.307 37.667 38.000 -0.043 0.000 1.044 108 I HN -0.003 nan 8.210 nan 0.000 0.408 109 V N 1.142 121.016 119.914 -0.067 0.000 2.282 109 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 109 V C 2.742 178.785 176.094 -0.086 0.000 1.057 109 V CA 2.166 64.419 62.300 -0.078 0.000 1.032 109 V CB -1.192 30.581 31.823 -0.085 0.000 0.645 109 V HN 0.537 nan 8.190 nan 0.000 0.447 110 A N -0.185 122.590 122.820 -0.076 0.000 1.908 110 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 110 A C 1.986 179.522 177.584 -0.079 0.000 1.181 110 A CA 2.226 54.218 52.037 -0.076 0.000 0.627 110 A CB -0.635 18.334 19.000 -0.051 0.000 0.818 110 A HN 0.568 nan 8.150 nan 0.000 0.445 111 D N -0.497 119.861 120.400 -0.071 0.000 2.123 111 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 111 D C 1.974 178.218 176.300 -0.094 0.000 0.976 111 D CA 1.176 55.132 54.000 -0.073 0.000 0.831 111 D CB -0.239 40.522 40.800 -0.064 0.000 0.974 111 D HN 0.476 nan 8.370 nan 0.000 0.469 112 K N 0.409 120.747 120.400 -0.104 0.000 2.026 112 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 112 K C 2.177 178.689 176.600 -0.146 0.000 1.048 112 K CA 0.632 56.842 56.287 -0.128 0.000 0.929 112 K CB -0.149 32.280 32.500 -0.118 0.000 0.713 112 K HN -0.021 nan 8.250 nan 0.000 0.439 113 V N 1.536 121.368 119.914 -0.137 0.000 2.255 113 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 113 V C 2.405 178.405 176.094 -0.157 0.000 1.051 113 V CA 2.157 64.362 62.300 -0.158 0.000 1.018 113 V CB -0.804 30.918 31.823 -0.169 0.000 0.641 113 V HN 0.391 nan 8.190 nan 0.000 0.445 114 A N -0.065 122.675 122.820 -0.134 0.000 1.917 114 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 114 A C 2.405 179.933 177.584 -0.093 0.000 1.182 114 A CA 2.483 54.454 52.037 -0.110 0.000 0.633 114 A CB -0.880 18.071 19.000 -0.081 0.000 0.819 114 A HN 0.624 nan 8.150 nan 0.000 0.448 115 A N -0.465 122.296 122.820 -0.099 0.000 1.930 115 A HA 0.220 4.540 4.320 -0.000 0.000 0.217 115 A C 2.483 180.011 177.584 -0.093 0.000 1.175 115 A CA 1.941 53.926 52.037 -0.087 0.000 0.627 115 A CB -0.913 18.026 19.000 -0.102 0.000 0.815 115 A HN 1.048 nan 8.150 nan 0.000 0.443 116 A N -0.468 122.257 122.820 -0.159 0.000 1.898 116 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 116 A C 2.212 179.798 177.584 0.003 0.000 1.181 116 A CA 1.721 53.634 52.037 -0.207 0.000 0.620 116 A CB -0.916 17.861 19.000 -0.373 0.000 0.819 116 A HN 0.372 nan 8.150 nan 0.000 0.442 117 V N -0.013 119.869 119.914 -0.054 0.000 2.295 117 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 117 V C 3.044 179.136 176.094 -0.004 0.000 1.049 117 V CA 1.955 64.229 62.300 -0.043 0.000 1.024 117 V CB -1.280 30.474 31.823 -0.115 0.000 0.648 117 V HN 0.606 nan 8.190 nan 0.000 0.447 118 A N -0.779 122.035 122.820 -0.010 0.000 1.972 118 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 118 A C 2.454 180.061 177.584 0.038 0.000 1.169 118 A CA 2.103 54.142 52.037 0.004 0.000 0.635 118 A CB -0.562 18.434 19.000 -0.006 0.000 0.810 118 A HN 0.498 nan 8.150 nan 0.000 0.446 119 S N -2.010 113.745 115.700 0.091 0.000 2.562 119 S HA 0.325 4.795 4.470 -0.000 0.000 0.221 119 S C 1.284 175.971 174.600 0.145 0.000 0.975 119 S CA 1.304 59.599 58.200 0.159 0.000 0.918 119 S CB -0.278 63.083 63.200 0.269 0.000 0.772 119 S HN 1.786 nan 8.310 nan 0.000 0.531 120 G N 0.082 108.945 108.800 0.106 0.000 2.163 120 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.213 120 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.213 120 G C -0.073 174.785 174.900 -0.070 0.000 0.991 120 G CA -0.209 44.885 45.100 -0.011 0.000 0.653 120 G HN 0.412 nan 8.290 nan 0.000 0.518 121 F N 1.341 121.221 119.950 -0.117 0.000 2.418 121 F HA 0.638 5.165 4.527 -0.000 0.000 0.341 121 F C 1.321 176.935 175.800 -0.310 0.000 1.120 121 F CA -0.502 57.393 58.000 -0.174 0.000 1.232 121 F CB 0.642 39.566 39.000 -0.127 0.000 1.175 121 F HN -0.078 nan 8.300 nan 0.000 0.569 122 M N 3.080 122.440 119.600 -0.400 0.000 2.200 122 M HA 0.239 4.719 4.480 -0.000 0.000 0.355 122 M C -0.711 175.301 176.300 -0.480 0.000 1.283 122 M CA -0.188 54.659 55.300 -0.754 0.000 1.124 122 M CB 0.675 32.105 32.600 -1.950 0.000 1.625 122 M HN 0.158 nan 8.290 nan 0.000 0.463 123 V N 5.641 125.368 119.914 -0.312 0.000 2.487 123 V HA 0.448 4.568 4.120 -0.000 0.000 0.298 123 V C 0.022 176.075 176.094 -0.069 0.000 1.028 123 V CA -0.640 61.577 62.300 -0.138 0.000 0.860 123 V CB 1.947 33.682 31.823 -0.147 0.000 0.991 123 V HN 0.676 nan 8.190 nan 0.000 0.427 124 I N 4.615 125.212 120.570 0.045 0.000 2.287 124 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 124 I C 0.692 176.822 176.117 0.021 0.000 1.069 124 I CA -0.070 61.279 61.300 0.081 0.000 1.237 124 I CB 1.034 39.136 38.000 0.171 0.000 1.418 124 I HN 0.686 nan 8.210 nan 0.000 0.481 125 A N 6.347 129.153 122.820 -0.022 0.000 2.276 125 A HA 0.521 4.841 4.320 -0.000 0.000 0.300 125 A C -0.274 177.285 177.584 -0.041 0.000 1.235 125 A CA -0.369 51.636 52.037 -0.054 0.000 0.867 125 A CB 0.235 19.172 19.000 -0.105 0.000 1.137 125 A HN 0.767 nan 8.150 nan 0.000 0.527 126 C N 3.421 122.685 119.300 -0.060 0.000 2.341 126 C HA 0.756 5.215 4.460 -0.000 0.000 0.338 126 C C 0.418 175.341 174.990 -0.111 0.000 1.257 126 C CA -0.486 58.477 59.018 -0.093 0.000 1.883 126 C CB -0.674 26.973 27.740 -0.156 0.000 2.334 126 C HN 0.777 nan 8.230 nan 0.000 0.524 127 I N 0.409 120.924 120.570 -0.091 0.000 3.074 127 I HA 1.038 5.208 4.170 -0.000 0.000 0.310 127 I C -0.171 175.910 176.117 -0.061 0.000 1.153 127 I CA -0.518 60.739 61.300 -0.073 0.000 0.993 127 I CB 2.329 40.309 38.000 -0.034 0.000 1.237 127 I HN 0.852 nan 8.210 nan 0.000 0.443 128 G N 2.130 110.907 108.800 -0.039 0.000 2.358 128 G HA2 0.315 4.275 3.960 -0.000 0.000 0.303 128 G HA3 0.315 4.275 3.960 -0.000 0.000 0.303 128 G C -1.803 173.088 174.900 -0.015 0.000 1.537 128 G CA -0.645 44.439 45.100 -0.027 0.000 0.928 128 G HN 1.009 nan 8.290 nan 0.000 0.656 129 E N -0.032 120.206 120.200 0.062 0.000 2.280 129 E HA 0.663 5.013 4.350 -0.000 0.000 0.264 129 E C 0.559 177.205 176.600 0.077 0.000 1.064 129 E CA -0.027 56.410 56.400 0.061 0.000 0.900 129 E CB 1.106 30.863 29.700 0.095 0.000 1.123 129 E HN 0.887 nan 8.360 nan 0.000 0.418 130 T N -0.658 113.955 114.554 0.098 0.000 2.847 130 T HA 0.185 4.535 4.350 -0.000 0.000 0.279 130 T C 1.387 176.152 174.700 0.109 0.000 0.984 130 T CA -0.469 61.732 62.100 0.168 0.000 0.988 130 T CB 0.822 69.809 68.868 0.197 0.000 1.040 130 T HN 0.461 nan 8.240 nan 0.000 0.528 131 L N 1.021 122.297 121.223 0.089 0.000 1.978 131 L HA -0.167 4.173 4.340 -0.000 0.000 0.218 131 L C 2.793 179.691 176.870 0.047 0.000 1.075 131 L CA 2.052 56.920 54.840 0.047 0.000 0.767 131 L CB -0.999 41.063 42.059 0.005 0.000 0.890 131 L HN 0.786 nan 8.230 nan 0.000 0.434 132 Q N -0.220 119.610 119.800 0.049 0.000 2.096 132 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 132 Q C 2.202 178.229 176.000 0.044 0.000 0.982 132 Q CA 2.237 58.066 55.803 0.043 0.000 0.850 132 Q CB -0.318 28.447 28.738 0.045 0.000 0.901 132 Q HN 0.612 nan 8.270 nan 0.000 0.422 133 E N -0.136 120.095 120.200 0.053 0.000 2.077 133 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 133 E C 2.019 178.649 176.600 0.050 0.000 0.989 133 E CA 0.969 57.397 56.400 0.047 0.000 0.800 133 E CB -0.061 29.667 29.700 0.047 0.000 0.746 133 E HN 0.210 nan 8.360 nan 0.000 0.452 134 R N 0.946 121.482 120.500 0.061 0.000 2.075 134 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 134 R C 1.898 178.227 176.300 0.049 0.000 1.126 134 R CA 1.481 57.620 56.100 0.064 0.000 0.963 134 R CB 0.084 30.431 30.300 0.079 0.000 0.858 134 R HN 0.153 nan 8.270 nan 0.000 0.435 135 E N 0.037 120.262 120.200 0.042 0.000 2.150 135 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 135 E C 1.606 178.223 176.600 0.028 0.000 0.985 135 E CA 1.455 57.875 56.400 0.033 0.000 0.814 135 E CB 0.088 29.804 29.700 0.027 0.000 0.752 135 E HN 0.435 nan 8.360 nan 0.000 0.466 136 S N -0.682 115.035 115.700 0.028 0.000 2.603 136 S HA 0.210 4.680 4.470 -0.000 0.000 0.220 136 S C 1.494 176.109 174.600 0.023 0.000 0.967 136 S CA 0.315 58.529 58.200 0.024 0.000 0.920 136 S CB 0.534 63.748 63.200 0.023 0.000 0.773 136 S HN 0.377 nan 8.310 nan 0.000 0.529 137 G N 2.016 110.833 108.800 0.028 0.000 2.175 137 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.244 137 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.244 137 G C 0.667 175.582 174.900 0.026 0.000 0.982 137 G CA 0.029 45.145 45.100 0.026 0.000 0.641 137 G HN 0.558 nan 8.290 nan 0.000 0.527 138 R N 0.544 121.060 120.500 0.028 0.000 2.363 138 R HA 0.259 4.599 4.340 -0.000 0.000 0.236 138 R C 2.158 178.473 176.300 0.026 0.000 0.966 138 R CA 0.679 56.793 56.100 0.023 0.000 1.100 138 R CB -0.185 30.127 30.300 0.020 0.000 1.125 138 R HN 0.364 nan 8.270 nan 0.000 0.514 139 T N 1.263 115.840 114.554 0.037 0.000 2.622 139 T HA -0.242 4.108 4.350 -0.000 0.000 0.266 139 T C 2.136 176.847 174.700 0.019 0.000 1.047 139 T CA 1.794 63.923 62.100 0.048 0.000 1.159 139 T CB -0.226 68.684 68.868 0.070 0.000 0.863 139 T HN 0.429 nan 8.240 nan 0.000 0.422 140 A N 1.002 123.825 122.820 0.005 0.000 1.865 140 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 140 A C 2.643 180.211 177.584 -0.026 0.000 1.191 140 A CA 1.822 53.851 52.037 -0.013 0.000 0.623 140 A CB -1.210 17.791 19.000 0.001 0.000 0.826 140 A HN 0.346 nan 8.150 nan 0.000 0.444 141 V N -0.462 119.445 119.914 -0.011 0.000 2.287 141 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 141 V C 2.580 178.651 176.094 -0.038 0.000 1.053 141 V CA 2.031 64.320 62.300 -0.017 0.000 1.027 141 V CB -0.877 30.945 31.823 -0.003 0.000 0.646 141 V HN 0.378 nan 8.190 nan 0.000 0.447 142 V N 0.413 120.312 119.914 -0.026 0.000 2.237 142 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 142 V C 2.600 178.658 176.094 -0.060 0.000 1.046 142 V CA 2.320 64.601 62.300 -0.032 0.000 1.007 142 V CB -0.541 31.279 31.823 -0.006 0.000 0.638 142 V HN 0.548 nan 8.190 nan 0.000 0.445 143 V N -1.054 118.830 119.914 -0.050 0.000 2.427 143 V HA -0.149 3.970 4.120 -0.000 0.000 0.248 143 V C 2.117 178.092 176.094 -0.199 0.000 1.051 143 V CA 1.842 64.097 62.300 -0.075 0.000 1.048 143 V CB -0.571 31.254 31.823 0.004 0.000 0.666 143 V HN 0.465 nan 8.190 nan 0.000 0.456 144 L N 0.405 121.484 121.223 -0.241 0.000 2.156 144 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 144 L C 2.795 179.398 176.870 -0.444 0.000 1.095 144 L CA 1.908 56.466 54.840 -0.470 0.000 0.770 144 L CB -1.082 40.768 42.059 -0.348 0.000 0.914 144 L HN 0.359 nan 8.230 nan 0.000 0.439 145 T N -0.693 113.728 114.554 -0.222 0.000 2.746 145 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 145 T C 1.903 176.507 174.700 -0.160 0.000 1.039 145 T CA 1.300 63.312 62.100 -0.147 0.000 1.142 145 T CB -0.129 68.692 68.868 -0.077 0.000 0.866 145 T HN 0.388 nan 8.240 nan 0.000 0.444 146 Q N 0.153 119.853 119.800 -0.167 0.000 2.050 146 Q HA 0.029 4.368 4.340 -0.000 0.000 0.202 146 Q C 2.363 178.257 176.000 -0.176 0.000 0.980 146 Q CA 1.237 56.953 55.803 -0.146 0.000 0.840 146 Q CB -0.271 28.393 28.738 -0.122 0.000 0.898 146 Q HN 0.470 nan 8.270 nan 0.000 0.424 147 I N 0.255 120.656 120.570 -0.282 0.000 2.439 147 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 147 I C 2.077 177.996 176.117 -0.330 0.000 1.139 147 I CA 0.660 61.778 61.300 -0.303 0.000 1.438 147 I CB -0.082 37.689 38.000 -0.381 0.000 1.085 147 I HN 0.162 nan 8.210 nan 0.000 0.427 148 A N 0.834 123.372 122.820 -0.470 0.000 1.908 148 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 148 A C 2.485 180.107 177.584 0.062 0.000 1.181 148 A CA 1.840 53.833 52.037 -0.073 0.000 0.627 148 A CB -1.000 18.017 19.000 0.028 0.000 0.818 148 A HN 0.539 nan 8.150 nan 0.000 0.445 149 A N 0.000 122.810 122.820 -0.017 0.000 1.883 149 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 149 A C 2.141 179.730 177.584 0.009 0.000 1.186 149 A CA 1.642 53.678 52.037 -0.002 0.000 0.624 149 A CB -0.683 18.295 19.000 -0.036 0.000 0.822 149 A HN 0.509 nan 8.150 nan 0.000 0.444 150 I N -0.214 120.348 120.570 -0.013 0.000 2.127 150 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 150 I C 3.006 179.154 176.117 0.052 0.000 1.075 150 I CA 1.310 62.595 61.300 -0.025 0.000 1.334 150 I CB -0.419 37.535 38.000 -0.077 0.000 1.040 150 I HN 0.364 nan 8.210 nan 0.000 0.405 151 A N 0.426 123.387 122.820 0.235 0.000 1.940 151 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 151 A C 2.284 180.042 177.584 0.290 0.000 1.176 151 A CA 1.816 54.134 52.037 0.468 0.000 0.631 151 A CB -0.554 18.916 19.000 0.782 0.000 0.814 151 A HN 0.344 nan 8.150 nan 0.000 0.446 152 K N -0.181 120.339 120.400 0.201 0.000 2.152 152 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 152 K C 1.239 177.890 176.600 0.084 0.000 1.048 152 K CA 1.470 57.836 56.287 0.132 0.000 0.933 152 K CB -0.020 32.539 32.500 0.098 0.000 0.721 152 K HN 0.436 nan 8.250 nan 0.000 0.447 153 K N 0.214 120.646 120.400 0.053 0.000 2.404 153 K HA 0.145 4.465 4.320 -0.000 0.000 0.194 153 K C 0.371 176.974 176.600 0.006 0.000 1.023 153 K CA 0.238 56.535 56.287 0.016 0.000 1.094 153 K CB 0.408 32.899 32.500 -0.015 0.000 0.841 153 K HN 0.113 nan 8.250 nan 0.000 0.523 154 L N 0.972 122.218 121.223 0.039 0.000 2.322 154 L HA 0.373 4.713 4.340 -0.000 0.000 0.269 154 L C 0.124 177.068 176.870 0.124 0.000 1.012 154 L CA -0.884 53.972 54.840 0.026 0.000 0.815 154 L CB 1.572 43.580 42.059 -0.086 0.000 1.295 154 L HN -0.133 nan 8.230 nan 0.000 0.438 155 K N 0.271 120.738 120.400 0.113 0.000 2.185 155 K HA 0.258 4.577 4.320 -0.000 0.000 0.240 155 K C 0.382 177.140 176.600 0.263 0.000 0.983 155 K CA -0.747 55.630 56.287 0.149 0.000 0.873 155 K CB 2.252 34.802 32.500 0.084 0.000 1.118 155 K HN 0.361 nan 8.250 nan 0.000 0.441 156 K N 1.222 121.757 120.400 0.226 0.000 2.044 156 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 156 K C 1.685 178.447 176.600 0.270 0.000 1.049 156 K CA 2.058 58.491 56.287 0.244 0.000 0.927 156 K CB -0.217 32.330 32.500 0.078 0.000 0.713 156 K HN 0.667 nan 8.250 nan 0.000 0.443 157 A N 0.949 123.863 122.820 0.156 0.000 2.070 157 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 157 A C 1.426 179.076 177.584 0.110 0.000 1.159 157 A CA 1.823 53.927 52.037 0.112 0.000 0.656 157 A CB -0.420 18.619 19.000 0.064 0.000 0.800 157 A HN 0.449 nan 8.150 nan 0.000 0.453 158 D N -1.282 119.184 120.400 0.110 0.000 2.269 158 D HA -0.121 4.518 4.640 -0.000 0.000 0.208 158 D C 1.347 177.611 176.300 -0.059 0.000 0.963 158 D CA 0.672 54.663 54.000 -0.014 0.000 0.864 158 D CB -0.315 40.422 40.800 -0.104 0.000 0.936 158 D HN 0.740 nan 8.370 nan 0.000 0.505 159 W N 1.929 123.228 121.300 -0.001 0.000 2.421 159 W HA -0.021 4.639 4.660 -0.000 0.000 0.270 159 W C 2.481 178.995 176.519 -0.007 0.000 1.233 159 W CA 0.876 58.222 57.345 0.002 0.000 1.226 159 W CB -0.422 29.047 29.460 0.015 0.000 1.121 159 W HN -0.065 nan 8.180 nan 0.000 0.579 160 A N 0.209 123.126 122.820 0.163 0.000 2.024 160 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 160 A C 1.883 179.472 177.584 0.008 0.000 1.164 160 A CA 1.418 53.504 52.037 0.081 0.000 0.643 160 A CB -0.350 18.683 19.000 0.055 0.000 0.806 160 A HN 0.117 nan 8.150 nan 0.000 0.451 161 K N -0.651 119.721 120.400 -0.047 0.000 2.372 161 K HA 0.288 4.608 4.320 -0.000 0.000 0.200 161 K C -0.476 176.014 176.600 -0.184 0.000 1.022 161 K CA 0.132 56.340 56.287 -0.133 0.000 1.125 161 K CB 0.581 33.001 32.500 -0.134 0.000 0.855 161 K HN 0.298 nan 8.250 nan 0.000 0.524 162 V N 1.352 121.184 119.914 -0.136 0.000 2.628 162 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 162 V C -0.271 175.806 176.094 -0.029 0.000 1.045 162 V CA -0.939 61.262 62.300 -0.165 0.000 0.905 162 V CB 2.381 33.982 31.823 -0.369 0.000 0.997 162 V HN -0.237 nan 8.190 nan 0.000 0.436 163 V N 4.963 124.868 119.914 -0.015 0.000 2.638 163 V HA 0.514 4.634 4.120 -0.000 0.000 0.306 163 V C -0.668 175.465 176.094 0.064 0.000 1.052 163 V CA -0.555 61.790 62.300 0.074 0.000 0.885 163 V CB 2.094 33.998 31.823 0.134 0.000 0.999 163 V HN 0.588 nan 8.190 nan 0.000 0.424 164 I N 3.532 124.157 120.570 0.093 0.000 2.359 164 I HA 0.668 4.838 4.170 -0.000 0.000 0.294 164 I C 0.469 176.623 176.117 0.062 0.000 0.987 164 I CA -0.303 61.037 61.300 0.067 0.000 1.225 164 I CB 1.638 39.689 38.000 0.086 0.000 1.366 164 I HN 0.740 nan 8.210 nan 0.000 0.466 165 A N 6.792 129.639 122.820 0.044 0.000 2.287 165 A HA 0.435 4.755 4.320 -0.000 0.000 0.317 165 A C -1.147 176.456 177.584 0.032 0.000 1.220 165 A CA -0.487 51.579 52.037 0.049 0.000 0.835 165 A CB 0.523 19.546 19.000 0.039 0.000 1.180 165 A HN 0.568 nan 8.150 nan 0.000 0.500 166 Y N 2.299 122.551 120.300 -0.081 0.000 2.383 166 Y HA 0.406 4.956 4.550 -0.000 0.000 0.344 166 Y C -0.101 175.750 175.900 -0.081 0.000 0.986 166 Y CA -0.500 57.548 58.100 -0.087 0.000 1.175 166 Y CB 0.748 39.133 38.460 -0.125 0.000 1.152 166 Y HN 0.684 nan 8.280 nan 0.000 0.511 167 E N 9.438 129.229 120.200 -0.681 0.000 2.055 167 E HA 0.260 4.609 4.350 -0.000 0.000 0.274 167 E C -2.569 173.523 176.600 -0.847 0.000 0.949 167 E CA -2.156 53.833 56.400 -0.685 0.000 0.775 167 E CB 0.880 30.333 29.700 -0.412 0.000 1.097 167 E HN 0.471 nan 8.360 nan 0.000 0.404 168 P HA 0.002 nan 4.420 nan 0.000 0.278 168 P C 0.642 177.896 177.300 -0.076 0.000 1.258 168 P CA -0.403 62.481 63.100 -0.360 0.000 0.811 168 P CB 1.170 32.852 31.700 -0.031 0.000 1.063 169 V N -1.090 118.846 119.914 0.036 0.000 4.448 169 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 169 V C 0.305 176.428 176.094 0.049 0.000 0.492 169 V CA 0.695 63.029 62.300 0.056 0.000 0.835 169 V CB -1.880 29.978 31.823 0.058 0.000 0.834 169 V HN 0.718 nan 8.190 nan 0.000 1.243 170 W N 0.686 121.933 121.300 -0.088 0.000 2.295 170 W HA 0.416 5.076 4.660 -0.000 0.000 0.335 170 W C 0.340 176.827 176.519 -0.053 0.000 1.351 170 W CA 1.016 58.307 57.345 -0.090 0.000 1.273 170 W CB 0.321 29.702 29.460 -0.131 0.000 1.214 170 W HN 0.578 nan 8.180 nan 0.000 0.563 178 L N 3.032 124.345 121.223 0.149 0.000 2.349 178 L HA 0.667 5.007 4.340 -0.000 0.000 0.275 178 L C 1.274 178.193 176.870 0.082 0.000 1.115 178 L CA 1.153 56.079 54.840 0.143 0.000 0.820 178 L CB 1.386 43.589 42.059 0.240 0.000 1.135 178 L HN 1.191 nan 8.230 nan 0.000 0.445 179 T N 1.492 116.073 114.554 0.045 0.000 2.906 179 T HA 0.100 4.450 4.350 -0.000 0.000 0.320 179 T C -1.737 172.939 174.700 -0.041 0.000 1.088 179 T CA -1.020 61.083 62.100 0.005 0.000 1.120 179 T CB 0.404 69.275 68.868 0.005 0.000 1.000 179 T HN 0.495 nan 8.240 nan 0.000 0.550 180 P HA -0.129 nan 4.420 nan 0.000 0.217 180 P C 1.676 178.912 177.300 -0.107 0.000 1.148 180 P CA 1.031 64.053 63.100 -0.129 0.000 0.828 180 P CB 0.062 31.706 31.700 -0.094 0.000 0.783 181 Q N -0.044 119.720 119.800 -0.059 0.000 2.050 181 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 181 Q C 2.335 178.319 176.000 -0.027 0.000 0.980 181 Q CA 1.758 57.536 55.803 -0.042 0.000 0.840 181 Q CB -0.666 28.058 28.738 -0.024 0.000 0.898 181 Q HN 0.270 nan 8.270 nan 0.000 0.424 182 Q N -0.617 119.181 119.800 -0.003 0.000 2.135 182 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 182 Q C 2.059 178.093 176.000 0.056 0.000 0.981 182 Q CA 1.346 57.170 55.803 0.035 0.000 0.856 182 Q CB -0.297 28.482 28.738 0.068 0.000 0.902 182 Q HN 0.497 nan 8.270 nan 0.000 0.425 183 A N 0.959 123.785 122.820 0.010 0.000 1.877 183 A HA -0.279 4.040 4.320 -0.000 0.000 0.216 183 A C 2.090 179.646 177.584 -0.047 0.000 1.186 183 A CA 1.738 53.778 52.037 0.005 0.000 0.620 183 A CB -0.597 18.169 19.000 -0.391 0.000 0.822 183 A HN 0.285 nan 8.150 nan 0.000 0.443 184 Q N 0.302 120.031 119.800 -0.118 0.000 2.096 184 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 184 Q C 1.766 177.753 176.000 -0.021 0.000 0.982 184 Q CA 2.415 58.159 55.803 -0.098 0.000 0.850 184 Q CB -0.514 28.165 28.738 -0.099 0.000 0.901 184 Q HN 0.748 nan 8.270 nan 0.000 0.422 185 E N -0.559 119.631 120.200 -0.017 0.000 2.085 185 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 185 E C 1.828 178.405 176.600 -0.037 0.000 0.994 185 E CA 1.043 57.434 56.400 -0.015 0.000 0.801 185 E CB -0.223 29.473 29.700 -0.006 0.000 0.743 185 E HN 0.518 nan 8.360 nan 0.000 0.453 186 A N 0.794 123.574 122.820 -0.067 0.000 1.897 186 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 186 A C 1.818 179.259 177.584 -0.238 0.000 1.181 186 A CA 1.192 53.064 52.037 -0.274 0.000 0.620 186 A CB -0.658 17.944 19.000 -0.662 0.000 0.821 186 A HN 0.299 nan 8.150 nan 0.000 0.443 187 H N -0.695 118.246 119.070 -0.215 0.000 2.353 187 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 187 H C 2.562 177.844 175.328 -0.076 0.000 1.090 187 H CA 1.134 57.114 56.048 -0.113 0.000 1.327 187 H CB -0.017 29.719 29.762 -0.043 0.000 1.383 187 H HN 0.557 nan 8.280 nan 0.000 0.508 188 A N 1.187 124.037 122.820 0.051 0.000 1.902 188 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 188 A C 2.434 180.019 177.584 0.003 0.000 1.181 188 A CA 1.125 53.170 52.037 0.015 0.000 0.623 188 A CB -0.686 18.314 19.000 0.001 0.000 0.818 188 A HN 0.297 nan 8.150 nan 0.000 0.443 189 L N -0.007 121.205 121.223 -0.018 0.000 2.017 189 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 189 L C 2.256 179.139 176.870 0.020 0.000 1.073 189 L CA 1.849 56.685 54.840 -0.008 0.000 0.745 189 L CB -0.356 41.678 42.059 -0.043 0.000 0.894 189 L HN 0.443 nan 8.230 nan 0.000 0.432 190 I N -0.821 119.728 120.570 -0.034 0.000 2.142 190 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 190 I C 2.749 178.917 176.117 0.084 0.000 1.078 190 I CA 1.524 62.822 61.300 -0.003 0.000 1.343 190 I CB -0.412 37.529 38.000 -0.099 0.000 1.046 190 I HN 0.252 nan 8.210 nan 0.000 0.405 191 R N 0.377 120.901 120.500 0.039 0.000 2.091 191 R HA -0.197 4.142 4.340 -0.000 0.000 0.238 191 R C 2.578 178.895 176.300 0.028 0.000 1.136 191 R CA 1.814 57.935 56.100 0.035 0.000 0.959 191 R CB -0.244 30.066 30.300 0.017 0.000 0.856 191 R HN 0.252 nan 8.270 nan 0.000 0.437 192 S N -0.437 115.285 115.700 0.036 0.000 2.370 192 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 192 S C 1.565 176.180 174.600 0.025 0.000 1.033 192 S CA 1.444 59.654 58.200 0.017 0.000 1.011 192 S CB -0.381 62.834 63.200 0.026 0.000 0.852 192 S HN 0.609 nan 8.310 nan 0.000 0.457 193 W N 1.628 122.883 121.300 -0.075 0.000 2.358 193 W HA -0.121 4.539 4.660 -0.000 0.000 0.303 193 W C 2.011 178.458 176.519 -0.120 0.000 1.208 193 W CA 1.633 58.931 57.345 -0.078 0.000 1.274 193 W CB -0.563 28.863 29.460 -0.057 0.000 1.138 193 W HN 0.111 nan 8.180 nan 0.000 0.515 194 V N -0.080 119.916 119.914 0.137 0.000 2.295 194 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 194 V C 2.455 178.356 176.094 -0.321 0.000 1.049 194 V CA 2.168 64.381 62.300 -0.145 0.000 1.024 194 V CB -1.485 30.274 31.823 -0.107 0.000 0.648 194 V HN 0.322 nan 8.190 nan 0.000 0.447 195 S N -0.606 114.971 115.700 -0.205 0.000 2.370 195 S HA -0.252 4.218 4.470 -0.000 0.000 0.226 195 S C 2.314 176.765 174.600 -0.249 0.000 1.033 195 S CA 2.265 60.347 58.200 -0.197 0.000 1.011 195 S CB -0.384 62.742 63.200 -0.124 0.000 0.852 195 S HN 0.593 nan 8.310 nan 0.000 0.457 196 S N -0.239 115.286 115.700 -0.292 0.000 2.387 196 S HA 0.067 4.537 4.470 -0.000 0.000 0.226 196 S C 1.863 176.210 174.600 -0.422 0.000 1.026 196 S CA 0.806 58.818 58.200 -0.314 0.000 0.972 196 S CB -0.186 62.828 63.200 -0.310 0.000 0.814 196 S HN 0.400 nan 8.310 nan 0.000 0.477 197 K N 0.016 120.025 120.400 -0.651 0.000 2.335 197 K HA 0.288 4.608 4.320 -0.000 0.000 0.195 197 K C 1.494 177.775 176.600 -0.532 0.000 1.058 197 K CA 0.283 56.135 56.287 -0.725 0.000 0.988 197 K CB 0.150 31.811 32.500 -1.399 0.000 0.880 197 K HN 0.379 nan 8.250 nan 0.000 0.513 198 I N -0.823 119.425 120.570 -0.537 0.000 3.366 198 I HA 0.201 4.371 4.170 -0.000 0.000 0.267 198 I C 0.958 176.867 176.117 -0.346 0.000 1.149 198 I CA 0.540 61.550 61.300 -0.483 0.000 1.436 198 I CB -0.168 37.337 38.000 -0.824 0.000 1.379 198 I HN 0.046 nan 8.210 nan 0.000 0.460 199 G N -0.203 108.406 108.800 -0.318 0.000 2.368 199 G HA2 0.369 4.329 3.960 -0.000 0.000 0.303 199 G HA3 0.369 4.329 3.960 -0.000 0.000 0.303 199 G C 0.191 174.984 174.900 -0.178 0.000 1.590 199 G CA -0.113 44.861 45.100 -0.211 0.000 0.938 199 G HN 0.176 nan 8.290 nan 0.000 0.675 200 A N 0.313 123.055 122.820 -0.130 0.000 1.930 200 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 200 A C 2.124 179.661 177.584 -0.079 0.000 1.175 200 A CA 2.533 54.511 52.037 -0.099 0.000 0.627 200 A CB -0.503 18.450 19.000 -0.079 0.000 0.815 200 A HN 1.009 nan 8.150 nan 0.000 0.443 201 D N 0.311 120.668 120.400 -0.072 0.000 2.084 201 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 201 D C 1.786 178.057 176.300 -0.047 0.000 0.990 201 D CA 1.742 55.713 54.000 -0.049 0.000 0.826 201 D CB -1.191 39.587 40.800 -0.037 0.000 0.971 201 D HN 0.215 nan 8.370 nan 0.000 0.453 202 V N 1.504 121.369 119.914 -0.081 0.000 2.343 202 V HA -0.211 3.908 4.120 -0.000 0.000 0.247 202 V C 2.899 178.948 176.094 -0.076 0.000 1.051 202 V CA 1.950 64.201 62.300 -0.081 0.000 1.036 202 V CB -1.085 30.618 31.823 -0.199 0.000 0.654 202 V HN 0.413 nan 8.190 nan 0.000 0.451 203 A N 0.514 123.264 122.820 -0.117 0.000 1.908 203 A HA -0.158 4.161 4.320 -0.000 0.000 0.218 203 A C 2.404 179.972 177.584 -0.026 0.000 1.181 203 A CA 2.160 54.150 52.037 -0.079 0.000 0.627 203 A CB -1.203 17.740 19.000 -0.095 0.000 0.818 203 A HN 0.549 nan 8.150 nan 0.000 0.445 204 G N -0.777 108.008 108.800 -0.025 0.000 2.403 204 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 204 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 204 G C 1.345 176.254 174.900 0.015 0.000 1.154 204 G CA 0.811 45.907 45.100 -0.007 0.000 0.784 204 G HN 0.534 nan 8.290 nan 0.000 0.538 205 E N -0.209 120.005 120.200 0.023 0.000 2.274 205 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 205 E C 0.748 177.393 176.600 0.075 0.000 0.996 205 E CA -0.250 56.179 56.400 0.048 0.000 0.840 205 E CB -0.119 29.613 29.700 0.052 0.000 0.772 205 E HN 0.323 nan 8.360 nan 0.000 0.491 206 L N 2.403 123.675 121.223 0.081 0.000 2.462 206 L HA 0.016 4.356 4.340 -0.000 0.000 0.272 206 L C -0.186 176.752 176.870 0.113 0.000 1.166 206 L CA 0.188 55.104 54.840 0.126 0.000 0.880 206 L CB 0.300 42.443 42.059 0.140 0.000 1.142 206 L HN -0.258 nan 8.230 nan 0.000 0.473 207 R N 6.018 126.594 120.500 0.128 0.000 2.267 207 R HA 0.470 4.810 4.340 -0.000 0.000 0.319 207 R C -0.770 175.603 176.300 0.122 0.000 1.067 207 R CA 0.162 56.337 56.100 0.124 0.000 0.936 207 R CB 0.310 30.693 30.300 0.139 0.000 1.006 207 R HN 0.584 nan 8.270 nan 0.000 0.452 208 I N 5.029 125.668 120.570 0.115 0.000 2.382 208 I HA 0.253 4.423 4.170 -0.000 0.000 0.285 208 I C -0.368 175.863 176.117 0.190 0.000 1.007 208 I CA -0.557 60.791 61.300 0.080 0.000 1.142 208 I CB 0.875 38.855 38.000 -0.034 0.000 1.289 208 I HN 0.302 nan 8.210 nan 0.000 0.453 209 L N 5.668 126.999 121.223 0.181 0.000 2.334 209 L HA 0.342 4.681 4.340 -0.000 0.000 0.277 209 L C -0.480 176.640 176.870 0.416 0.000 1.075 209 L CA -0.769 54.212 54.840 0.235 0.000 0.804 209 L CB 0.854 43.016 42.059 0.171 0.000 1.174 209 L HN 0.463 nan 8.230 nan 0.000 0.438 210 Y N 1.159 121.650 120.300 0.318 0.000 2.336 210 Y HA 0.428 4.978 4.550 -0.000 0.000 0.335 210 Y C 0.731 176.855 175.900 0.374 0.000 1.046 210 Y CA -0.573 57.791 58.100 0.439 0.000 1.198 210 Y CB 1.482 40.149 38.460 0.344 0.000 1.182 210 Y HN 0.574 nan 8.280 nan 0.000 0.502 211 G N 4.126 112.709 108.800 -0.362 0.000 4.100 211 G HA2 0.324 4.284 3.960 -0.000 0.000 0.294 211 G HA3 0.324 4.284 3.960 -0.000 0.000 0.294 211 G C 0.399 174.991 174.900 -0.513 0.000 1.040 211 G CA 0.078 44.998 45.100 -0.299 0.000 0.829 211 G HN 1.054 nan 8.290 nan 0.000 0.505 212 G N 0.199 108.334 108.800 -1.110 0.000 2.489 212 G HA2 0.354 4.314 3.960 -0.000 0.000 0.271 212 G HA3 0.354 4.314 3.960 -0.000 0.000 0.271 212 G C 0.169 174.960 174.900 -0.182 0.000 1.427 212 G CA -0.172 44.587 45.100 -0.570 0.000 1.057 212 G HN 0.225 nan 8.290 nan 0.000 0.532 213 S N -0.825 114.909 115.700 0.055 0.000 2.465 213 S HA 0.334 4.804 4.470 -0.000 0.000 0.280 213 S C -0.198 174.506 174.600 0.173 0.000 1.232 213 S CA -0.403 57.856 58.200 0.099 0.000 1.066 213 S CB 0.026 63.276 63.200 0.083 0.000 0.929 213 S HN 0.961 nan 8.310 nan 0.000 0.494 214 V N 6.048 126.030 119.914 0.113 0.000 2.604 214 V HA 0.844 4.963 4.120 -0.000 0.000 0.305 214 V C -0.889 175.194 176.094 -0.017 0.000 1.043 214 V CA -0.731 61.591 62.300 0.036 0.000 0.888 214 V CB 1.841 33.616 31.823 -0.079 0.000 0.995 214 V HN 0.990 nan 8.190 nan 0.000 0.429 215 N N 3.949 122.619 118.700 -0.050 0.000 2.831 215 N HA 0.602 5.342 4.740 -0.000 0.000 0.276 215 N C 0.808 176.274 175.510 -0.073 0.000 1.416 215 N CA -0.206 52.825 53.050 -0.031 0.000 0.799 215 N CB 1.152 39.643 38.487 0.007 0.000 1.554 215 N HN 0.608 nan 8.380 nan 0.000 0.541 216 G N -0.730 108.048 108.800 -0.037 0.000 2.470 216 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 216 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 216 G C 0.989 175.866 174.900 -0.039 0.000 1.121 216 G CA 0.626 45.699 45.100 -0.045 0.000 0.766 216 G HN 0.511 nan 8.290 nan 0.000 0.553 217 K N 0.831 121.216 120.400 -0.025 0.000 2.005 217 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 217 K C 2.351 178.941 176.600 -0.017 0.000 1.044 217 K CA 1.243 57.521 56.287 -0.014 0.000 0.942 217 K CB -0.148 32.350 32.500 -0.003 0.000 0.727 217 K HN 0.381 nan 8.250 nan 0.000 0.439 218 N N 1.001 119.688 118.700 -0.021 0.000 2.463 218 N HA -0.036 4.704 4.740 -0.000 0.000 0.181 218 N C 1.415 176.913 175.510 -0.019 0.000 1.078 218 N CA 1.015 54.059 53.050 -0.010 0.000 0.902 218 N CB -0.133 38.359 38.487 0.008 0.000 0.970 218 N HN 0.073 nan 8.380 nan 0.000 0.451 219 A N 1.436 124.199 122.820 -0.096 0.000 1.908 219 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 219 A C 2.330 179.981 177.584 0.112 0.000 1.181 219 A CA 1.263 53.187 52.037 -0.188 0.000 0.627 219 A CB -0.654 18.110 19.000 -0.394 0.000 0.818 219 A HN 0.265 nan 8.150 nan 0.000 0.445 220 R N -0.214 120.326 120.500 0.066 0.000 2.070 220 R HA -0.133 4.206 4.340 -0.000 0.000 0.233 220 R C 2.459 178.841 176.300 0.136 0.000 1.137 220 R CA 2.376 58.541 56.100 0.109 0.000 0.945 220 R CB -0.971 29.356 30.300 0.045 0.000 0.845 220 R HN 0.670 nan 8.270 nan 0.000 0.430 221 T N -1.056 113.544 114.554 0.077 0.000 2.951 221 T HA -0.032 4.318 4.350 -0.000 0.000 0.268 221 T C 2.209 176.934 174.700 0.041 0.000 1.073 221 T CA 0.781 62.908 62.100 0.046 0.000 1.134 221 T CB -0.230 68.646 68.868 0.014 0.000 0.884 221 T HN 0.181 nan 8.240 nan 0.000 0.479 222 L N -0.943 120.335 121.223 0.091 0.000 2.056 222 L HA 0.066 4.406 4.340 -0.000 0.000 0.207 222 L C 2.554 179.476 176.870 0.087 0.000 1.078 222 L CA 1.352 56.231 54.840 0.066 0.000 0.749 222 L CB -0.594 41.567 42.059 0.170 0.000 0.901 222 L HN 0.219 nan 8.230 nan 0.000 0.433 223 Y N 0.967 121.357 120.300 0.150 0.000 2.421 223 Y HA -0.216 4.334 4.550 -0.000 0.000 0.292 223 Y C 2.574 178.447 175.900 -0.045 0.000 1.136 223 Y CA 1.179 59.285 58.100 0.010 0.000 1.255 223 Y CB -0.038 38.477 38.460 0.092 0.000 0.991 223 Y HN 0.269 nan 8.280 nan 0.000 0.552 224 Q N -0.268 119.503 119.800 -0.048 0.000 2.369 224 Q HA -0.080 4.260 4.340 -0.000 0.000 0.206 224 Q C 0.182 176.076 176.000 -0.177 0.000 0.963 224 Q CA 0.468 56.209 55.803 -0.103 0.000 0.894 224 Q CB -0.241 28.481 28.738 -0.025 0.000 0.965 224 Q HN 0.444 nan 8.270 nan 0.000 0.475 225 Q N 1.511 121.189 119.800 -0.204 0.000 2.300 225 Q HA -0.011 4.329 4.340 -0.000 0.000 0.280 225 Q C 1.041 176.902 176.000 -0.232 0.000 1.033 225 Q CA 0.289 55.972 55.803 -0.200 0.000 0.903 225 Q CB 0.584 29.187 28.738 -0.226 0.000 1.195 225 Q HN 0.264 nan 8.270 nan 0.000 0.386 226 R N 2.658 123.062 120.500 -0.159 0.000 2.153 226 R HA -0.224 4.116 4.340 -0.000 0.000 0.252 226 R C -0.038 176.184 176.300 -0.131 0.000 1.158 226 R CA 1.995 58.016 56.100 -0.132 0.000 0.975 226 R CB 0.335 30.586 30.300 -0.082 0.000 0.871 226 R HN 0.563 nan 8.270 nan 0.000 0.450 227 D N -0.388 119.942 120.400 -0.116 0.000 2.398 227 D HA 0.103 4.743 4.640 -0.000 0.000 0.210 227 D C -0.576 175.752 176.300 0.048 0.000 1.094 227 D CA 0.060 54.048 54.000 -0.021 0.000 0.839 227 D CB 0.935 41.762 40.800 0.045 0.000 0.963 227 D HN -0.018 nan 8.370 nan 0.000 0.506 228 V N 1.682 121.495 119.914 -0.168 0.000 2.407 228 V HA 0.187 4.307 4.120 -0.000 0.000 0.278 228 V C 0.435 176.379 176.094 -0.251 0.000 1.037 228 V CA -0.353 61.815 62.300 -0.219 0.000 0.900 228 V CB 1.302 32.854 31.823 -0.451 0.000 0.983 228 V HN -0.007 nan 8.190 nan 0.000 0.459 229 N N 3.550 122.230 118.700 -0.033 0.000 2.338 229 N HA 0.535 5.274 4.740 -0.000 0.000 0.251 229 N C 0.450 176.053 175.510 0.154 0.000 1.199 229 N CA 0.360 53.452 53.050 0.069 0.000 0.879 229 N CB 1.165 39.708 38.487 0.093 0.000 1.159 229 N HN 0.965 nan 8.380 nan 0.000 0.514 230 G N 0.260 109.038 108.800 -0.037 0.000 2.297 230 G HA2 0.001 3.961 3.960 -0.000 0.000 0.209 230 G HA3 0.001 3.961 3.960 -0.000 0.000 0.209 230 G C -1.766 172.769 174.900 -0.608 0.000 1.267 230 G CA -1.017 43.883 45.100 -0.333 0.000 1.127 230 G HN 0.058 nan 8.290 nan 0.000 0.498 231 F N -0.933 119.136 119.950 0.198 0.000 2.619 231 F HA 0.685 5.212 4.527 -0.000 0.000 0.308 231 F C -0.358 175.538 175.800 0.161 0.000 1.097 231 F CA -0.728 57.394 58.000 0.205 0.000 0.953 231 F CB 2.154 41.269 39.000 0.190 0.000 1.287 231 F HN 0.507 nan 8.300 nan 0.000 0.446 232 L N 3.864 125.285 121.223 0.331 0.000 2.277 232 L HA 0.731 5.071 4.340 -0.000 0.000 0.284 232 L C -1.118 175.887 176.870 0.225 0.000 1.028 232 L CA -0.515 54.462 54.840 0.228 0.000 0.835 232 L CB 0.853 43.003 42.059 0.152 0.000 1.215 232 L HN 0.393 nan 8.230 nan 0.000 0.425 233 V N 5.594 125.651 119.914 0.238 0.000 2.472 233 V HA 0.662 4.782 4.120 -0.000 0.000 0.290 233 V C 0.916 177.103 176.094 0.156 0.000 1.037 233 V CA 0.044 62.475 62.300 0.218 0.000 0.908 233 V CB 0.931 32.952 31.823 0.330 0.000 0.985 233 V HN 0.855 nan 8.190 nan 0.000 0.454 234 G N 2.961 111.847 108.800 0.142 0.000 3.142 234 G HA2 0.274 4.234 3.960 -0.000 0.000 0.178 234 G HA3 0.274 4.234 3.960 -0.000 0.000 0.178 234 G C 1.380 176.355 174.900 0.125 0.000 1.941 234 G CA 0.547 45.725 45.100 0.130 0.000 0.902 234 G HN 0.917 nan 8.290 nan 0.000 0.517 235 G N 0.775 109.636 108.800 0.102 0.000 2.476 235 G HA2 0.001 3.961 3.960 -0.000 0.000 0.218 235 G HA3 0.001 3.961 3.960 -0.000 0.000 0.218 235 G C 2.034 176.991 174.900 0.096 0.000 1.164 235 G CA 1.941 47.091 45.100 0.083 0.000 0.768 235 G HN 0.870 nan 8.290 nan 0.000 0.560 236 A N 0.995 123.885 122.820 0.117 0.000 2.076 236 A HA -0.023 4.297 4.320 -0.000 0.000 0.220 236 A C 2.608 180.335 177.584 0.239 0.000 1.160 236 A CA 2.370 54.500 52.037 0.155 0.000 0.653 236 A CB -0.592 18.497 19.000 0.148 0.000 0.801 236 A HN 0.859 nan 8.150 nan 0.000 0.455 237 S N -1.445 114.380 115.700 0.208 0.000 2.555 237 S HA 0.066 4.536 4.470 -0.000 0.000 0.230 237 S C 1.193 175.952 174.600 0.264 0.000 0.978 237 S CA 0.745 58.992 58.200 0.079 0.000 0.934 237 S CB -0.166 62.931 63.200 -0.173 0.000 0.766 237 S HN 0.202 nan 8.310 nan 0.000 0.533 238 L N 0.667 121.983 121.223 0.156 0.000 2.607 238 L HA 0.527 4.866 4.340 -0.000 0.000 0.228 238 L C 0.231 177.078 176.870 -0.038 0.000 1.123 238 L CA 0.585 55.385 54.840 -0.067 0.000 0.890 238 L CB -0.595 41.376 42.059 -0.147 0.000 1.103 238 L HN 0.251 nan 8.230 nan 0.000 0.468 239 K N -1.039 119.428 120.400 0.112 0.000 2.375 239 K HA 0.366 4.686 4.320 -0.000 0.000 0.249 239 K C -1.731 174.995 176.600 0.210 0.000 0.942 239 K CA -1.789 54.559 56.287 0.103 0.000 0.806 239 K CB 1.955 34.515 32.500 0.100 0.000 1.227 239 K HN -0.383 nan 8.250 nan 0.000 0.430 240 P HA -0.306 nan 4.420 nan 0.000 0.218 240 P C 0.765 178.206 177.300 0.236 0.000 1.150 240 P CA 1.438 64.658 63.100 0.200 0.000 0.841 240 P CB 0.154 31.918 31.700 0.107 0.000 0.784 241 E N -1.305 119.006 120.200 0.185 0.000 2.401 241 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 241 E C 1.700 178.409 176.600 0.183 0.000 1.023 241 E CA 0.400 56.888 56.400 0.147 0.000 0.859 241 E CB -1.092 28.666 29.700 0.096 0.000 0.780 241 E HN 0.170 nan 8.360 nan 0.000 0.523 242 F N 1.750 121.781 119.950 0.136 0.000 2.192 242 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 242 F C 1.935 177.758 175.800 0.038 0.000 1.079 242 F CA 1.177 59.240 58.000 0.105 0.000 1.303 242 F CB -0.168 38.960 39.000 0.213 0.000 1.024 242 F HN -0.098 nan 8.300 nan 0.000 0.494 243 V N 0.328 120.295 119.914 0.089 0.000 2.343 243 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 243 V C 2.077 178.111 176.094 -0.100 0.000 1.051 243 V CA 2.254 64.541 62.300 -0.022 0.000 1.036 243 V CB -0.665 31.240 31.823 0.136 0.000 0.654 243 V HN 0.286 nan 8.190 nan 0.000 0.451 244 D N -0.104 120.265 120.400 -0.052 0.000 2.178 244 D HA -0.081 4.558 4.640 -0.000 0.000 0.202 244 D C 2.073 178.293 176.300 -0.134 0.000 0.974 244 D CA 1.169 55.130 54.000 -0.064 0.000 0.841 244 D CB -0.069 40.715 40.800 -0.026 0.000 0.953 244 D HN 0.417 nan 8.370 nan 0.000 0.478 245 I N 0.766 121.207 120.570 -0.214 0.000 2.252 245 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 245 I C 2.417 178.351 176.117 -0.306 0.000 1.102 245 I CA 0.684 61.803 61.300 -0.302 0.000 1.385 245 I CB -0.176 37.612 38.000 -0.352 0.000 1.064 245 I HN -0.076 nan 8.210 nan 0.000 0.414 246 I N 0.759 121.058 120.570 -0.452 0.000 2.163 246 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 246 I C 2.451 178.495 176.117 -0.121 0.000 1.085 246 I CA 1.442 62.524 61.300 -0.364 0.000 1.347 246 I CB -0.308 37.414 38.000 -0.463 0.000 1.044 246 I HN 0.081 nan 8.210 nan 0.000 0.408 247 K N 0.988 121.336 120.400 -0.088 0.000 2.211 247 K HA -0.078 4.241 4.320 -0.000 0.000 0.204 247 K C 1.959 178.496 176.600 -0.106 0.000 1.047 247 K CA 1.278 57.553 56.287 -0.019 0.000 0.935 247 K CB -0.431 32.054 32.500 -0.024 0.000 0.728 247 K HN 0.341 nan 8.250 nan 0.000 0.452 248 A N 0.334 123.088 122.820 -0.110 0.000 2.216 248 A HA -0.076 4.243 4.320 -0.000 0.000 0.214 248 A C 1.444 178.895 177.584 -0.223 0.000 1.160 248 A CA 1.508 53.491 52.037 -0.090 0.000 0.725 248 A CB -0.797 18.190 19.000 -0.022 0.000 0.784 248 A HN 0.388 nan 8.150 nan 0.000 0.472 249 T N -1.464 112.838 114.554 -0.420 0.000 3.393 249 T HA 0.384 4.734 4.350 -0.000 0.000 0.248 249 T C 0.241 174.382 174.700 -0.931 0.000 0.992 249 T CA -0.332 61.141 62.100 -1.045 0.000 0.929 249 T CB -0.495 67.984 68.868 -0.648 0.000 1.065 249 T HN 0.593 nan 8.240 nan 0.000 0.597 250 Q N 0.000 119.422 119.800 -0.631 0.000 2.315 250 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 250 Q CA 0.000 55.578 55.803 -0.375 0.000 1.022 250 Q CB 0.000 28.470 28.738 -0.447 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481