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 1wv4_1_A DATA FIRST_RESID 11 DATA SEQUENCE AHLRREYTKG GLRRRDLPAD PLTLFERWLS QACEAKLADP TAMVVATVDE DATA SEQUENCE HGQPYQRIVL LKHYDEKGMV FYTNLGSRKA HQIENNPRVS LLFPWHTLER DATA SEQUENCE QVMVIGKAER LSTLEVMKYX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXSFWGG FRVSLEQIEF WQGGEHRLHD RFLYQRENDA DATA SEQUENCE WKIDRLAP 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.551 177.584 -0.054 0.000 1.274 11 A CA 0.000 52.007 52.037 -0.049 0.000 0.836 11 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 12 H N 2.234 121.286 119.070 -0.030 0.000 3.137 12 H HA 0.397 4.953 4.556 -0.000 0.000 0.336 12 H C 0.936 176.248 175.328 -0.027 0.000 1.055 12 H CA -0.671 55.354 56.048 -0.037 0.000 1.349 12 H CB 1.416 31.140 29.762 -0.063 0.000 1.939 12 H HN 0.622 nan 8.280 nan 0.000 0.487 13 L N 1.203 122.520 121.223 0.158 0.000 2.049 13 L HA 0.214 4.554 4.340 -0.000 0.000 0.203 13 L C 1.814 178.658 176.870 -0.044 0.000 1.074 13 L CA 0.544 55.410 54.840 0.043 0.000 0.749 13 L CB -0.228 41.858 42.059 0.045 0.000 0.907 13 L HN 0.363 nan 8.230 nan 0.000 0.439 14 R N 0.254 120.656 120.500 -0.164 0.000 2.307 14 R HA 0.091 4.431 4.340 -0.000 0.000 0.199 14 R C 0.463 176.569 176.300 -0.323 0.000 1.000 14 R CA -0.090 55.874 56.100 -0.227 0.000 1.023 14 R CB -0.110 30.036 30.300 -0.257 0.000 0.908 14 R HN 0.410 nan 8.270 nan 0.000 0.473 15 R N 0.534 120.793 120.500 -0.402 0.000 3.699 15 R HA -0.286 4.053 4.340 -0.000 0.000 0.539 15 R C -0.700 175.259 176.300 -0.568 0.000 0.241 15 R CA 1.498 57.418 56.100 -0.300 0.000 1.674 15 R CB -0.262 29.983 30.300 -0.091 0.000 0.975 15 R HN 0.247 nan 8.270 nan 0.000 0.578 16 E N -2.022 117.775 120.200 -0.672 0.000 2.432 16 E HA 0.626 4.975 4.350 -0.000 0.000 0.279 16 E C -1.880 174.042 176.600 -1.129 0.000 1.099 16 E CA -0.111 55.620 56.400 -1.114 0.000 0.859 16 E CB 1.286 30.718 29.700 -0.448 0.000 1.402 16 E HN 0.480 nan 8.360 nan 0.000 0.451 17 Y N -2.728 117.544 120.300 -0.045 0.000 2.717 17 Y HA 0.688 5.238 4.550 -0.000 0.000 0.345 17 Y C -0.830 175.032 175.900 -0.064 0.000 1.187 17 Y CA -1.064 57.007 58.100 -0.049 0.000 1.128 17 Y CB 0.836 39.264 38.460 -0.054 0.000 1.360 17 Y HN 0.356 nan 8.280 nan 0.000 0.467 18 T N 1.562 116.186 114.554 0.117 0.000 2.816 18 T HA 0.721 5.071 4.350 -0.000 0.000 0.299 18 T C -1.234 173.468 174.700 0.002 0.000 1.230 18 T CA -1.240 60.878 62.100 0.030 0.000 1.007 18 T CB 2.384 71.247 68.868 -0.008 0.000 1.289 18 T HN 0.675 nan 8.240 nan 0.000 0.508 19 K N -0.067 120.308 120.400 -0.042 0.000 2.263 19 K HA 0.932 5.252 4.320 -0.000 0.000 0.249 19 K C -0.404 176.162 176.600 -0.056 0.000 1.076 19 K CA -1.078 55.179 56.287 -0.049 0.000 0.884 19 K CB 1.307 33.769 32.500 -0.065 0.000 1.394 19 K HN 0.946 nan 8.250 nan 0.000 0.476 20 G N -1.930 106.844 108.800 -0.043 0.000 2.667 20 G HA2 0.506 4.465 3.960 -0.000 0.000 0.294 20 G HA3 0.506 4.465 3.960 -0.000 0.000 0.294 20 G C -0.731 174.159 174.900 -0.016 0.000 1.467 20 G CA 0.118 45.194 45.100 -0.041 0.000 0.852 20 G HN 1.101 nan 8.290 nan 0.000 0.521 21 G N -1.099 107.695 108.800 -0.009 0.000 3.391 21 G HA2 0.296 4.256 3.960 -0.000 0.000 0.683 21 G HA3 0.296 4.256 3.960 -0.000 0.000 0.683 21 G C -0.853 174.096 174.900 0.080 0.000 1.071 21 G CA -0.043 45.069 45.100 0.020 0.000 0.904 21 G HN 1.730 nan 8.290 nan 0.000 0.452 22 L N 3.138 124.439 121.223 0.130 0.000 2.335 22 L HA 0.756 5.095 4.340 -0.000 0.000 0.268 22 L C 0.607 177.642 176.870 0.275 0.000 1.037 22 L CA -1.081 53.899 54.840 0.234 0.000 0.895 22 L CB 0.571 42.847 42.059 0.363 0.000 1.266 22 L HN 0.586 nan 8.230 nan 0.000 0.439 23 R N 1.613 122.204 120.500 0.151 0.000 2.500 23 R HA 0.374 4.714 4.340 -0.000 0.000 0.275 23 R C 1.182 177.474 176.300 -0.014 0.000 1.051 23 R CA -0.379 55.791 56.100 0.116 0.000 1.088 23 R CB 0.451 30.777 30.300 0.043 0.000 1.063 23 R HN 0.443 nan 8.270 nan 0.000 0.511 24 R N 1.516 121.990 120.500 -0.043 0.000 2.237 24 R HA -0.104 4.236 4.340 -0.000 0.000 0.219 24 R C 0.964 177.118 176.300 -0.243 0.000 1.080 24 R CA 1.387 57.284 56.100 -0.338 0.000 0.995 24 R CB 0.156 30.376 30.300 -0.134 0.000 0.875 24 R HN 0.471 nan 8.270 nan 0.000 0.462 25 R N -0.136 120.290 120.500 -0.122 0.000 2.093 25 R HA -0.021 4.319 4.340 -0.000 0.000 0.224 25 R C 1.254 177.495 176.300 -0.099 0.000 1.101 25 R CA 1.202 57.247 56.100 -0.092 0.000 0.979 25 R CB -0.027 30.244 30.300 -0.047 0.000 0.877 25 R HN 0.209 nan 8.270 nan 0.000 0.441 26 D N 0.471 120.813 120.400 -0.098 0.000 2.349 26 D HA -0.014 4.626 4.640 -0.000 0.000 0.224 26 D C -0.070 176.150 176.300 -0.134 0.000 1.029 26 D CA 0.331 54.277 54.000 -0.089 0.000 0.879 26 D CB 0.157 40.927 40.800 -0.051 0.000 0.906 26 D HN -0.035 nan 8.370 nan 0.000 0.528 27 L N 2.338 123.442 121.223 -0.199 0.000 2.455 27 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 27 L C -1.771 175.005 176.870 -0.156 0.000 1.174 27 L CA -1.166 53.532 54.840 -0.238 0.000 0.869 27 L CB -0.059 41.781 42.059 -0.365 0.000 1.130 27 L HN -0.141 nan 8.230 nan 0.000 0.474 28 P HA 0.317 nan 4.420 nan 0.000 0.278 28 P C -0.078 177.197 177.300 -0.041 0.000 1.266 28 P CA -0.519 62.521 63.100 -0.100 0.000 0.807 28 P CB 0.727 32.345 31.700 -0.137 0.000 1.094 29 A N -0.010 122.803 122.820 -0.012 0.000 1.929 29 A HA -0.054 4.265 4.320 -0.000 0.000 0.216 29 A C 0.881 178.499 177.584 0.057 0.000 1.176 29 A CA 1.355 53.423 52.037 0.051 0.000 0.628 29 A CB -0.782 18.256 19.000 0.064 0.000 0.816 29 A HN 0.573 nan 8.150 nan 0.000 0.444 30 D N -0.672 119.711 120.400 -0.028 0.000 2.454 30 D HA 0.254 4.894 4.640 -0.000 0.000 0.225 30 D C -1.654 174.449 176.300 -0.328 0.000 1.081 30 D CA -2.391 51.541 54.000 -0.113 0.000 0.864 30 D CB 1.334 42.142 40.800 0.013 0.000 1.040 30 D HN 0.042 nan 8.370 nan 0.000 0.517 31 P HA -0.183 nan 4.420 nan 0.000 0.218 31 P C 1.501 178.551 177.300 -0.417 0.000 1.146 31 P CA 0.752 63.249 63.100 -1.006 0.000 0.820 31 P CB 0.390 31.039 31.700 -1.752 0.000 0.778 32 L N -1.199 119.892 121.223 -0.220 0.000 2.622 32 L HA -0.019 4.321 4.340 -0.000 0.000 0.233 32 L C 2.096 179.023 176.870 0.095 0.000 1.156 32 L CA 0.973 55.842 54.840 0.047 0.000 0.866 32 L CB -0.861 41.285 42.059 0.146 0.000 0.980 32 L HN 0.048 nan 8.230 nan 0.000 0.448 33 T N -0.410 114.114 114.554 -0.051 0.000 3.010 33 T HA -0.047 4.303 4.350 -0.000 0.000 0.252 33 T C 1.716 176.348 174.700 -0.112 0.000 1.047 33 T CA 0.390 62.464 62.100 -0.044 0.000 1.140 33 T CB 0.186 69.011 68.868 -0.071 0.000 0.885 33 T HN 0.104 nan 8.240 nan 0.000 0.464 34 L N 0.879 121.952 121.223 -0.250 0.000 2.044 34 L HA 0.225 4.565 4.340 -0.000 0.000 0.205 34 L C 1.962 178.636 176.870 -0.327 0.000 1.075 34 L CA 1.525 56.109 54.840 -0.426 0.000 0.747 34 L CB -0.869 40.675 42.059 -0.858 0.000 0.903 34 L HN 0.272 nan 8.230 nan 0.000 0.435 35 F N 0.599 120.413 119.950 -0.227 0.000 2.126 35 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 35 F C 2.493 178.239 175.800 -0.090 0.000 1.096 35 F CA 2.138 60.076 58.000 -0.103 0.000 1.255 35 F CB -0.193 38.682 39.000 -0.207 0.000 0.997 35 F HN 0.330 nan 8.300 nan 0.000 0.479 36 E N 0.087 120.197 120.200 -0.150 0.000 2.150 36 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 36 E C 2.365 178.886 176.600 -0.132 0.000 0.985 36 E CA 0.898 57.231 56.400 -0.112 0.000 0.814 36 E CB -0.128 29.653 29.700 0.135 0.000 0.752 36 E HN 0.430 nan 8.360 nan 0.000 0.466 37 R N -0.532 119.916 120.500 -0.087 0.000 2.073 37 R HA -0.122 4.217 4.340 -0.000 0.000 0.229 37 R C 1.892 178.233 176.300 0.068 0.000 1.120 37 R CA 1.645 57.742 56.100 -0.005 0.000 0.967 37 R CB -0.232 30.090 30.300 0.036 0.000 0.862 37 R HN 0.199 nan 8.270 nan 0.000 0.436 38 W N 0.340 121.489 121.300 -0.252 0.000 2.374 38 W HA -0.074 4.586 4.660 0.000 0.000 0.288 38 W C 1.788 177.903 176.519 -0.674 0.000 1.218 38 W CA 0.354 57.486 57.345 -0.354 0.000 1.245 38 W CB -0.770 28.624 29.460 -0.110 0.000 1.126 38 W HN 0.200 nan 8.180 nan 0.000 0.545 39 L N -0.324 120.648 121.223 -0.418 0.000 2.109 39 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 39 L C 2.348 179.056 176.870 -0.271 0.000 1.086 39 L CA 1.926 56.499 54.840 -0.445 0.000 0.760 39 L CB -1.088 40.676 42.059 -0.493 0.000 0.910 39 L HN -0.251 nan 8.230 nan 0.000 0.437 40 S N -0.775 114.815 115.700 -0.184 0.000 2.368 40 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 40 S C 1.845 176.362 174.600 -0.139 0.000 1.029 40 S CA 1.285 59.419 58.200 -0.110 0.000 0.988 40 S CB -0.142 63.017 63.200 -0.069 0.000 0.838 40 S HN 0.585 nan 8.310 nan 0.000 0.462 41 Q N 0.003 119.694 119.800 -0.181 0.000 2.364 41 Q HA 0.062 4.402 4.340 -0.000 0.000 0.207 41 Q C 2.155 177.988 176.000 -0.279 0.000 0.970 41 Q CA 1.013 56.698 55.803 -0.197 0.000 0.888 41 Q CB -0.134 28.479 28.738 -0.208 0.000 0.951 41 Q HN 0.581 nan 8.270 nan 0.000 0.469 42 A N -0.373 122.196 122.820 -0.418 0.000 1.943 42 A HA -0.084 4.236 4.320 -0.000 0.000 0.213 42 A C 2.135 179.574 177.584 -0.242 0.000 1.181 42 A CA 0.526 52.269 52.037 -0.490 0.000 0.653 42 A CB -0.514 17.963 19.000 -0.872 0.000 0.833 42 A HN 0.419 nan 8.150 nan 0.000 0.451 43 C N 0.546 119.746 119.300 -0.166 0.000 2.440 43 C HA -0.072 4.388 4.460 -0.000 0.000 0.278 43 C C 2.735 177.695 174.990 -0.050 0.000 1.295 43 C CA 1.096 60.071 59.018 -0.072 0.000 1.738 43 C CB -1.126 26.595 27.740 -0.032 0.000 1.987 43 C HN 0.846 nan 8.230 nan 0.000 0.492 44 E N 1.992 122.163 120.200 -0.049 0.000 2.051 44 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 44 E C 1.782 178.393 176.600 0.018 0.000 0.991 44 E CA 1.547 57.951 56.400 0.006 0.000 0.799 44 E CB -0.420 29.300 29.700 0.034 0.000 0.748 44 E HN 0.487 nan 8.360 nan 0.000 0.449 45 A N 1.093 123.907 122.820 -0.009 0.000 2.223 45 A HA 0.065 4.385 4.320 -0.000 0.000 0.222 45 A C 0.175 177.711 177.584 -0.079 0.000 1.317 45 A CA 0.125 52.126 52.037 -0.060 0.000 0.985 45 A CB -0.653 18.303 19.000 -0.073 0.000 0.858 45 A HN 0.220 nan 8.150 nan 0.000 0.496 46 K N -1.287 119.078 120.400 -0.058 0.000 3.356 46 K HA -0.172 4.148 4.320 -0.000 0.000 0.270 46 K C -0.416 176.166 176.600 -0.029 0.000 0.901 46 K CA 0.319 56.583 56.287 -0.037 0.000 0.688 46 K CB -1.675 30.804 32.500 -0.035 0.000 1.460 46 K HN 0.419 nan 8.250 nan 0.000 0.458 47 L N 0.174 121.371 121.223 -0.043 0.000 2.439 47 L HA 0.459 4.799 4.340 -0.000 0.000 0.261 47 L C 0.839 177.717 176.870 0.014 0.000 1.153 47 L CA 0.075 54.898 54.840 -0.029 0.000 0.808 47 L CB 0.606 42.621 42.059 -0.072 0.000 1.126 47 L HN 0.343 nan 8.230 nan 0.000 0.460 48 A N 0.918 123.759 122.820 0.034 0.000 2.409 48 A HA 0.252 4.572 4.320 -0.000 0.000 0.262 48 A C 0.096 177.732 177.584 0.087 0.000 1.113 48 A CA -0.350 51.720 52.037 0.054 0.000 0.790 48 A CB -0.346 18.686 19.000 0.052 0.000 1.046 48 A HN 0.836 nan 8.150 nan 0.000 0.496 49 D N 2.170 122.626 120.400 0.093 0.000 2.810 49 D HA -0.145 4.495 4.640 -0.000 0.000 0.224 49 D C -1.733 174.686 176.300 0.199 0.000 1.222 49 D CA 0.947 55.022 54.000 0.126 0.000 0.698 49 D CB -0.754 40.109 40.800 0.105 0.000 0.961 49 D HN 0.407 nan 8.370 nan 0.000 0.403 50 P HA -0.177 nan 4.420 nan 0.000 0.217 50 P C 1.469 179.087 177.300 0.530 0.000 1.148 50 P CA 1.659 64.963 63.100 0.339 0.000 0.828 50 P CB 0.006 31.786 31.700 0.133 0.000 0.783 51 T N -4.063 110.707 114.554 0.361 0.000 3.169 51 T HA 0.375 4.724 4.350 -0.000 0.000 0.250 51 T C 0.760 175.623 174.700 0.272 0.000 1.111 51 T CA -0.287 62.043 62.100 0.384 0.000 1.010 51 T CB -0.780 68.259 68.868 0.286 0.000 0.984 51 T HN 0.031 nan 8.240 nan 0.000 0.537 52 A N 2.966 125.908 122.820 0.203 0.000 2.409 52 A HA 0.679 4.999 4.320 -0.000 0.000 0.267 52 A C 0.286 177.785 177.584 -0.141 0.000 1.127 52 A CA -0.801 51.261 52.037 0.042 0.000 0.795 52 A CB -0.148 18.881 19.000 0.048 0.000 1.061 52 A HN 0.791 nan 8.150 nan 0.000 0.502 53 M N 1.806 121.215 119.600 -0.318 0.000 2.572 53 M HA 0.702 5.182 4.480 -0.000 0.000 0.299 53 M C -1.663 174.364 176.300 -0.454 0.000 1.205 53 M CA -0.822 54.095 55.300 -0.638 0.000 0.876 53 M CB 1.932 33.809 32.600 -1.204 0.000 1.728 53 M HN 0.158 nan 8.290 nan 0.000 0.458 54 V N 2.632 122.285 119.914 -0.436 0.000 2.364 54 V HA 0.374 4.494 4.120 -0.000 0.000 0.272 54 V C -0.245 175.641 176.094 -0.347 0.000 1.036 54 V CA -0.669 61.440 62.300 -0.319 0.000 0.880 54 V CB 1.058 32.740 31.823 -0.235 0.000 0.991 54 V HN 0.666 nan 8.190 nan 0.000 0.460 55 V N 5.601 125.300 119.914 -0.358 0.000 2.481 55 V HA 0.876 4.996 4.120 -0.000 0.000 0.286 55 V C 0.321 176.269 176.094 -0.244 0.000 1.042 55 V CA -0.161 61.922 62.300 -0.362 0.000 0.928 55 V CB 1.537 33.030 31.823 -0.550 0.000 0.986 55 V HN 1.008 nan 8.190 nan 0.000 0.462 56 A N 4.958 127.668 122.820 -0.182 0.000 2.318 56 A HA 0.854 5.174 4.320 -0.000 0.000 0.317 56 A C 0.070 177.606 177.584 -0.079 0.000 1.159 56 A CA -0.024 51.945 52.037 -0.112 0.000 0.799 56 A CB 1.324 20.264 19.000 -0.099 0.000 1.194 56 A HN 1.134 nan 8.150 nan 0.000 0.479 57 T N -1.267 113.264 114.554 -0.039 0.000 2.905 57 T HA 0.816 5.166 4.350 -0.000 0.000 0.283 57 T C -0.496 174.227 174.700 0.039 0.000 1.031 57 T CA -0.757 61.328 62.100 -0.026 0.000 1.002 57 T CB 1.362 70.191 68.868 -0.065 0.000 1.200 57 T HN 0.820 nan 8.240 nan 0.000 0.560 58 V N 1.889 121.826 119.914 0.039 0.000 2.760 58 V HA 0.483 4.602 4.120 -0.000 0.000 0.309 58 V C -0.767 175.374 176.094 0.078 0.000 1.077 58 V CA -1.108 61.239 62.300 0.080 0.000 0.910 58 V CB 1.728 33.574 31.823 0.038 0.000 1.008 58 V HN 1.169 nan 8.190 nan 0.000 0.424 59 D N 1.992 122.482 120.400 0.149 0.000 2.423 59 D HA 0.170 4.810 4.640 -0.000 0.000 0.255 59 D C 1.078 177.400 176.300 0.036 0.000 1.174 59 D CA -0.425 53.634 54.000 0.098 0.000 1.008 59 D CB 0.712 41.634 40.800 0.204 0.000 1.101 59 D HN 0.705 nan 8.370 nan 0.000 0.516 60 E N -0.526 119.639 120.200 -0.059 0.000 2.171 60 E HA -0.299 4.051 4.350 -0.000 0.000 0.197 60 E C 1.195 177.667 176.600 -0.214 0.000 0.997 60 E CA 1.391 57.685 56.400 -0.176 0.000 0.810 60 E CB -0.714 28.813 29.700 -0.288 0.000 0.738 60 E HN 0.600 nan 8.360 nan 0.000 0.467 61 H N -0.209 118.882 119.070 0.036 0.000 2.548 61 H HA 0.192 4.747 4.556 -0.000 0.000 0.268 61 H C 1.183 176.526 175.328 0.025 0.000 0.975 61 H CA 0.559 56.625 56.048 0.030 0.000 1.195 61 H CB 0.708 30.492 29.762 0.037 0.000 1.397 61 H HN 0.401 nan 8.280 nan 0.000 0.572 62 G N 0.639 109.508 108.800 0.114 0.000 2.130 62 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 62 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 62 G C -0.009 174.932 174.900 0.069 0.000 0.999 62 G CA 0.022 45.165 45.100 0.071 0.000 0.686 62 G HN 0.417 nan 8.290 nan 0.000 0.515 63 Q N 1.173 121.040 119.800 0.111 0.000 2.278 63 Q HA 0.614 4.954 4.340 -0.000 0.000 0.257 63 Q C -2.258 173.768 176.000 0.043 0.000 0.928 63 Q CA -2.327 53.504 55.803 0.046 0.000 0.932 63 Q CB 1.826 30.604 28.738 0.066 0.000 1.221 63 Q HN 0.293 nan 8.270 nan 0.000 0.434 64 P HA 0.201 nan 4.420 nan 0.000 0.282 64 P C -1.369 175.808 177.300 -0.205 0.000 1.249 64 P CA -0.211 62.866 63.100 -0.038 0.000 0.806 64 P CB 0.818 32.479 31.700 -0.065 0.000 0.984 65 Y N -0.105 120.159 120.300 -0.059 0.000 2.570 65 Y HA 0.482 5.032 4.550 -0.000 0.000 0.345 65 Y C 0.609 176.453 175.900 -0.094 0.000 1.014 65 Y CA -0.394 57.665 58.100 -0.069 0.000 1.063 65 Y CB 2.483 40.903 38.460 -0.066 0.000 1.272 65 Y HN 0.298 nan 8.280 nan 0.000 0.477 66 Q N 2.623 122.453 119.800 0.049 0.000 2.345 66 Q HA 0.652 4.991 4.340 -0.000 0.000 0.275 66 Q C -1.360 174.605 176.000 -0.057 0.000 1.063 66 Q CA -1.356 54.420 55.803 -0.045 0.000 0.819 66 Q CB 3.398 32.089 28.738 -0.079 0.000 1.356 66 Q HN 0.634 nan 8.270 nan 0.000 0.418 67 R N 1.659 122.091 120.500 -0.114 0.000 2.634 67 R HA 0.460 4.799 4.340 -0.000 0.000 0.263 67 R C -1.608 174.594 176.300 -0.163 0.000 1.060 67 R CA -0.631 55.401 56.100 -0.112 0.000 0.898 67 R CB 0.567 30.804 30.300 -0.105 0.000 1.253 67 R HN 0.655 nan 8.270 nan 0.000 0.461 68 I N 1.820 122.312 120.570 -0.129 0.000 2.575 68 I HA 0.330 4.500 4.170 -0.000 0.000 0.285 68 I C -0.040 175.987 176.117 -0.150 0.000 1.085 68 I CA -0.505 60.708 61.300 -0.145 0.000 1.403 68 I CB 1.371 39.321 38.000 -0.083 0.000 1.409 68 I HN 0.294 nan 8.210 nan 0.000 0.557 69 V N 6.439 126.234 119.914 -0.197 0.000 3.188 69 V HA 0.445 4.565 4.120 -0.000 0.000 0.305 69 V C -0.467 175.566 176.094 -0.101 0.000 1.232 69 V CA -0.751 61.447 62.300 -0.169 0.000 1.043 69 V CB 2.584 34.152 31.823 -0.424 0.000 1.068 69 V HN 0.436 nan 8.190 nan 0.000 0.439 70 L N 2.375 123.610 121.223 0.020 0.000 2.317 70 L HA 0.544 4.883 4.340 -0.000 0.000 0.281 70 L C -0.649 176.278 176.870 0.095 0.000 1.024 70 L CA -0.778 54.103 54.840 0.069 0.000 0.810 70 L CB 1.724 43.858 42.059 0.126 0.000 1.240 70 L HN 0.486 nan 8.230 nan 0.000 0.427 71 L N 4.180 125.488 121.223 0.142 0.000 2.369 71 L HA 0.142 4.481 4.340 -0.000 0.000 0.279 71 L C 0.793 177.770 176.870 0.178 0.000 1.108 71 L CA 0.452 55.413 54.840 0.201 0.000 0.852 71 L CB 0.118 42.392 42.059 0.359 0.000 1.169 71 L HN 0.460 nan 8.230 nan 0.000 0.452 72 K N 3.223 123.668 120.400 0.076 0.000 2.361 72 K HA 0.194 4.514 4.320 -0.000 0.000 0.194 72 K C -0.344 176.379 176.600 0.206 0.000 1.032 72 K CA 0.167 56.481 56.287 0.044 0.000 1.048 72 K CB -0.213 32.099 32.500 -0.313 0.000 0.842 72 K HN 0.815 nan 8.250 nan 0.000 0.526 73 H N -0.898 118.251 119.070 0.132 0.000 2.988 73 H HA 0.291 4.847 4.556 -0.000 0.000 0.284 73 H C -1.928 173.537 175.328 0.227 0.000 1.284 73 H CA -1.205 54.932 56.048 0.148 0.000 1.431 73 H CB 0.505 30.303 29.762 0.060 0.000 1.954 73 H HN -0.001 nan 8.280 nan 0.000 0.509 74 Y N 1.931 121.836 120.300 -0.658 0.000 2.571 74 Y HA 0.703 5.253 4.550 -0.000 0.000 0.341 74 Y C -1.656 173.968 175.900 -0.460 0.000 1.076 74 Y CA -0.654 57.210 58.100 -0.393 0.000 1.029 74 Y CB 1.777 40.145 38.460 -0.152 0.000 1.308 74 Y HN 0.860 nan 8.280 nan 0.000 0.461 75 D N -0.357 119.917 120.400 -0.209 0.000 2.792 75 D HA 0.103 4.743 4.640 -0.000 0.000 0.335 75 D C 0.490 176.814 176.300 0.041 0.000 1.353 75 D CA -0.362 53.562 54.000 -0.127 0.000 0.839 75 D CB 0.161 40.914 40.800 -0.079 0.000 1.396 75 D HN 0.605 nan 8.370 nan 0.000 0.479 76 E N 0.648 120.890 120.200 0.071 0.000 2.333 76 E HA -0.244 4.106 4.350 -0.000 0.000 0.200 76 E C 0.800 177.468 176.600 0.113 0.000 1.010 76 E CA 1.261 57.732 56.400 0.119 0.000 0.841 76 E CB -0.318 29.453 29.700 0.119 0.000 0.757 76 E HN 0.593 nan 8.360 nan 0.000 0.508 77 K N 0.420 120.873 120.400 0.088 0.000 2.365 77 K HA 0.176 4.496 4.320 -0.000 0.000 0.197 77 K C 0.822 177.473 176.600 0.085 0.000 1.042 77 K CA 0.650 56.985 56.287 0.080 0.000 0.987 77 K CB 0.358 32.904 32.500 0.075 0.000 0.779 77 K HN 0.317 nan 8.250 nan 0.000 0.484 78 G N 0.459 109.313 108.800 0.089 0.000 2.369 78 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.295 78 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.295 78 G C -1.481 173.472 174.900 0.088 0.000 1.298 78 G CA -1.043 44.108 45.100 0.084 0.000 0.940 78 G HN -0.074 nan 8.290 nan 0.000 0.536 79 M N 0.423 120.077 119.600 0.090 0.000 2.336 79 M HA 0.589 5.069 4.480 -0.000 0.000 0.342 79 M C -0.135 176.259 176.300 0.155 0.000 1.128 79 M CA -0.889 54.483 55.300 0.119 0.000 1.016 79 M CB 1.953 34.603 32.600 0.084 0.000 1.665 79 M HN 0.332 nan 8.290 nan 0.000 0.445 80 V N 3.948 123.957 119.914 0.157 0.000 2.630 80 V HA 0.674 4.794 4.120 -0.000 0.000 0.305 80 V C -0.684 175.464 176.094 0.089 0.000 1.046 80 V CA -0.436 61.917 62.300 0.088 0.000 0.934 80 V CB 1.636 33.506 31.823 0.078 0.000 1.003 80 V HN 0.795 nan 8.190 nan 0.000 0.451 81 F N 2.317 122.211 119.950 -0.093 0.000 2.662 81 F HA 0.767 5.294 4.527 -0.000 0.000 0.312 81 F C -1.623 174.124 175.800 -0.089 0.000 1.113 81 F CA -1.440 56.456 58.000 -0.173 0.000 0.951 81 F CB 1.425 40.383 39.000 -0.069 0.000 1.344 81 F HN 0.372 nan 8.300 nan 0.000 0.462 82 Y N 0.164 120.625 120.300 0.267 0.000 2.446 82 Y HA 0.695 5.245 4.550 -0.000 0.000 0.338 82 Y C 0.333 176.162 175.900 -0.118 0.000 1.055 82 Y CA -1.055 57.082 58.100 0.061 0.000 1.101 82 Y CB 2.466 41.079 38.460 0.254 0.000 1.221 82 Y HN 0.928 nan 8.280 nan 0.000 0.460 83 T N 0.862 115.245 114.554 -0.285 0.000 2.787 83 T HA 0.222 4.571 4.350 -0.000 0.000 0.297 83 T C -1.670 172.396 174.700 -1.057 0.000 1.221 83 T CA -0.910 60.787 62.100 -0.672 0.000 1.006 83 T CB 1.550 70.331 68.868 -0.144 0.000 1.328 83 T HN 0.712 nan 8.240 nan 0.000 0.509 84 N N 0.899 118.970 118.700 -1.049 0.000 2.518 84 N HA 0.356 5.096 4.740 -0.000 0.000 0.283 84 N C 1.259 176.371 175.510 -0.664 0.000 1.119 84 N CA -0.398 52.094 53.050 -0.930 0.000 0.983 84 N CB 0.619 38.692 38.487 -0.690 0.000 1.139 84 N HN 0.484 nan 8.380 nan 0.000 0.465 85 L N 1.839 122.615 121.223 -0.745 0.000 2.552 85 L HA 0.137 4.477 4.340 -0.000 0.000 0.227 85 L C 1.201 177.837 176.870 -0.390 0.000 1.146 85 L CA 0.279 54.869 54.840 -0.417 0.000 0.858 85 L CB -0.094 41.900 42.059 -0.108 0.000 0.969 85 L HN 0.676 nan 8.230 nan 0.000 0.451 86 G N -0.179 108.177 108.800 -0.739 0.000 4.912 86 G HA2 0.270 4.229 3.960 -0.000 0.000 0.307 86 G HA3 0.270 4.229 3.960 -0.000 0.000 0.307 86 G C -0.070 174.591 174.900 -0.398 0.000 1.381 86 G CA -0.050 44.886 45.100 -0.274 0.000 1.057 86 G HN 0.198 nan 8.290 nan 0.000 0.593 87 S N -1.140 114.222 115.700 -0.565 0.000 2.536 87 S HA 0.470 4.940 4.470 -0.000 0.000 0.298 87 S C 1.151 175.383 174.600 -0.614 0.000 1.083 87 S CA -0.718 57.202 58.200 -0.466 0.000 0.995 87 S CB 2.547 65.530 63.200 -0.360 0.000 1.058 87 S HN 0.251 nan 8.310 nan 0.000 0.488 88 R N 1.894 122.141 120.500 -0.422 0.000 2.140 88 R HA -0.227 4.113 4.340 -0.000 0.000 0.250 88 R C 2.209 178.310 176.300 -0.330 0.000 1.150 88 R CA 2.428 58.318 56.100 -0.350 0.000 0.966 88 R CB -0.507 29.631 30.300 -0.269 0.000 0.869 88 R HN 0.889 nan 8.270 nan 0.000 0.445 89 K N -0.809 119.410 120.400 -0.302 0.000 2.148 89 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 89 K C 1.915 178.334 176.600 -0.302 0.000 1.050 89 K CA 1.386 57.515 56.287 -0.263 0.000 0.942 89 K CB -0.171 32.193 32.500 -0.226 0.000 0.724 89 K HN 0.195 nan 8.250 nan 0.000 0.446 90 A N 1.896 124.506 122.820 -0.350 0.000 1.898 90 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 90 A C 1.768 179.284 177.584 -0.114 0.000 1.181 90 A CA 1.435 53.289 52.037 -0.305 0.000 0.620 90 A CB -0.982 17.896 19.000 -0.203 0.000 0.819 90 A HN 0.561 nan 8.150 nan 0.000 0.442 91 H N -0.663 118.338 119.070 -0.115 0.000 2.387 91 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 91 H C 2.324 177.594 175.328 -0.097 0.000 1.090 91 H CA 1.293 57.292 56.048 -0.081 0.000 1.332 91 H CB 0.017 29.733 29.762 -0.077 0.000 1.386 91 H HN 0.611 nan 8.280 nan 0.000 0.516 92 Q N 0.428 120.210 119.800 -0.029 0.000 2.119 92 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 92 Q C 2.229 178.192 176.000 -0.061 0.000 0.972 92 Q CA 1.148 56.915 55.803 -0.061 0.000 0.847 92 Q CB 0.082 28.755 28.738 -0.109 0.000 0.903 92 Q HN 0.516 nan 8.270 nan 0.000 0.433 93 I N 0.939 121.442 120.570 -0.112 0.000 2.252 93 I HA -0.244 3.925 4.170 -0.000 0.000 0.245 93 I C 1.963 178.067 176.117 -0.021 0.000 1.102 93 I CA 1.187 62.421 61.300 -0.110 0.000 1.385 93 I CB -0.126 37.702 38.000 -0.288 0.000 1.064 93 I HN 0.185 nan 8.210 nan 0.000 0.414 94 E N 0.503 120.713 120.200 0.018 0.000 2.118 94 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 94 E C 1.822 178.439 176.600 0.028 0.000 0.992 94 E CA 1.298 57.736 56.400 0.063 0.000 0.804 94 E CB -0.327 29.426 29.700 0.089 0.000 0.741 94 E HN 0.500 nan 8.360 nan 0.000 0.458 95 N N 0.710 119.415 118.700 0.009 0.000 2.416 95 N HA -0.102 4.638 4.740 -0.000 0.000 0.177 95 N C -0.254 175.251 175.510 -0.008 0.000 1.036 95 N CA 0.574 53.620 53.050 -0.007 0.000 0.901 95 N CB 0.332 38.806 38.487 -0.021 0.000 0.976 95 N HN 0.079 nan 8.380 nan 0.000 0.444 96 N N -0.140 118.555 118.700 -0.008 0.000 2.655 96 N HA 0.174 4.914 4.740 -0.000 0.000 0.277 96 N C -2.581 172.925 175.510 -0.007 0.000 1.177 96 N CA -1.174 51.872 53.050 -0.007 0.000 0.882 96 N CB 1.906 40.387 38.487 -0.010 0.000 1.481 96 N HN -0.134 nan 8.380 nan 0.000 0.547 97 P HA -0.006 nan 4.420 nan 0.000 0.245 97 P C -0.292 177.015 177.300 0.011 0.000 1.212 97 P CA 0.265 63.374 63.100 0.015 0.000 0.774 97 P CB 0.183 31.906 31.700 0.038 0.000 0.999 98 R N 0.906 121.408 120.500 0.004 0.000 2.449 98 R HA 0.315 4.655 4.340 -0.000 0.000 0.296 98 R C 0.314 176.610 176.300 -0.007 0.000 1.047 98 R CA 0.053 56.155 56.100 0.004 0.000 1.018 98 R CB 0.489 30.791 30.300 0.003 0.000 0.962 98 R HN 0.038 nan 8.270 nan 0.000 0.428 99 V N -1.126 118.785 119.914 -0.006 0.000 3.147 99 V HA 0.694 4.813 4.120 -0.000 0.000 0.306 99 V C -0.762 175.310 176.094 -0.036 0.000 1.209 99 V CA -0.922 61.362 62.300 -0.026 0.000 1.023 99 V CB 2.202 34.010 31.823 -0.025 0.000 1.059 99 V HN 0.663 nan 8.190 nan 0.000 0.435 100 S N 1.915 117.574 115.700 -0.069 0.000 2.566 100 S HA 0.889 5.359 4.470 -0.000 0.000 0.298 100 S C -1.114 173.401 174.600 -0.141 0.000 1.083 100 S CA -0.717 57.432 58.200 -0.085 0.000 0.978 100 S CB 1.414 64.564 63.200 -0.083 0.000 1.073 100 S HN 0.887 nan 8.310 nan 0.000 0.491 101 L N 3.594 124.719 121.223 -0.163 0.000 2.408 101 L HA 0.694 5.034 4.340 -0.000 0.000 0.268 101 L C -1.070 175.628 176.870 -0.287 0.000 0.986 101 L CA -0.783 53.891 54.840 -0.277 0.000 0.820 101 L CB 1.997 43.893 42.059 -0.272 0.000 1.303 101 L HN 0.661 nan 8.230 nan 0.000 0.411 102 L N 2.300 123.280 121.223 -0.406 0.000 2.438 102 L HA 0.563 4.903 4.340 -0.000 0.000 0.270 102 L C -1.544 175.033 176.870 -0.489 0.000 0.972 102 L CA -0.315 54.336 54.840 -0.315 0.000 0.831 102 L CB 1.826 43.756 42.059 -0.215 0.000 1.273 102 L HN 0.338 nan 8.230 nan 0.000 0.405 103 F N 6.134 125.825 119.950 -0.432 0.000 2.404 103 F HA 0.401 4.928 4.527 -0.000 0.000 0.358 103 F C -1.701 173.729 175.800 -0.615 0.000 1.120 103 F CA -2.127 55.453 58.000 -0.699 0.000 1.144 103 F CB 0.884 39.095 39.000 -1.314 0.000 1.133 103 F HN 0.314 nan 8.300 nan 0.000 0.495 104 P HA 0.015 nan 4.420 nan 0.000 0.231 104 P C -0.347 176.898 177.300 -0.091 0.000 1.811 104 P CA -0.186 62.850 63.100 -0.106 0.000 1.051 104 P CB -0.075 31.619 31.700 -0.011 0.000 1.951 105 W N 2.336 123.607 121.300 -0.048 0.000 3.221 105 W HA 0.081 4.741 4.660 -0.000 0.000 0.436 105 W C 1.791 178.232 176.519 -0.130 0.000 0.913 105 W CA -0.384 56.888 57.345 -0.121 0.000 2.004 105 W CB -1.464 27.995 29.460 -0.002 0.000 1.007 105 W HN 0.509 nan 8.180 nan 0.000 0.838 106 H N -1.930 117.269 119.070 0.214 0.000 2.390 106 H HA -0.147 4.409 4.556 -0.000 0.000 0.298 106 H C 1.417 176.816 175.328 0.118 0.000 1.106 106 H CA 1.814 57.945 56.048 0.137 0.000 1.297 106 H CB -1.288 28.513 29.762 0.065 0.000 1.375 106 H HN -0.077 nan 8.280 nan 0.000 0.509 107 T N 1.711 116.289 114.554 0.039 0.000 2.714 107 T HA -0.132 4.217 4.350 -0.000 0.000 0.268 107 T C 1.952 176.676 174.700 0.040 0.000 1.036 107 T CA 1.469 63.608 62.100 0.064 0.000 1.148 107 T CB -0.157 68.702 68.868 -0.016 0.000 0.856 107 T HN 0.310 nan 8.240 nan 0.000 0.462 108 L N 0.175 121.408 121.223 0.015 0.000 2.769 108 L HA 0.255 4.595 4.340 -0.000 0.000 0.240 108 L C 0.548 177.424 176.870 0.010 0.000 1.163 108 L CA 0.065 54.880 54.840 -0.042 0.000 0.962 108 L CB 0.140 42.093 42.059 -0.177 0.000 1.258 108 L HN 0.169 nan 8.230 nan 0.000 0.513 109 E N 0.952 121.234 120.200 0.136 0.000 2.791 109 E HA -0.199 4.151 4.350 -0.000 0.000 0.271 109 E C -0.017 176.784 176.600 0.336 0.000 1.044 109 E CA 0.643 57.197 56.400 0.258 0.000 0.814 109 E CB -0.553 29.263 29.700 0.193 0.000 1.400 109 E HN 0.537 nan 8.360 nan 0.000 0.423 110 R N -0.338 120.336 120.500 0.290 0.000 2.854 110 R HA 0.568 4.908 4.340 -0.000 0.000 0.271 110 R C -0.218 176.363 176.300 0.468 0.000 0.994 110 R CA -0.565 55.764 56.100 0.381 0.000 0.945 110 R CB 1.658 31.993 30.300 0.059 0.000 1.194 110 R HN -0.008 nan 8.270 nan 0.000 0.476 111 Q N 0.498 120.618 119.800 0.533 0.000 2.416 111 Q HA 0.584 4.924 4.340 -0.000 0.000 0.281 111 Q C -1.507 174.697 176.000 0.340 0.000 1.067 111 Q CA -1.032 54.935 55.803 0.273 0.000 0.809 111 Q CB 3.298 32.050 28.738 0.024 0.000 1.418 111 Q HN 0.193 nan 8.270 nan 0.000 0.411 112 V N 2.120 122.093 119.914 0.098 0.000 2.760 112 V HA 0.582 4.702 4.120 -0.000 0.000 0.309 112 V C -0.877 175.182 176.094 -0.059 0.000 1.077 112 V CA -0.670 61.584 62.300 -0.077 0.000 0.910 112 V CB 2.108 33.806 31.823 -0.208 0.000 1.008 112 V HN 0.802 nan 8.190 nan 0.000 0.424 113 M N 5.260 124.779 119.600 -0.134 0.000 2.326 113 M HA 0.807 5.286 4.480 -0.000 0.000 0.306 113 M C -2.199 174.032 176.300 -0.115 0.000 1.054 113 M CA -0.455 54.789 55.300 -0.094 0.000 0.922 113 M CB 2.013 34.575 32.600 -0.064 0.000 1.632 113 M HN 0.434 nan 8.290 nan 0.000 0.436 114 V N 5.792 125.655 119.914 -0.085 0.000 2.540 114 V HA 0.587 4.707 4.120 -0.000 0.000 0.302 114 V C -0.512 175.562 176.094 -0.032 0.000 1.035 114 V CA -0.755 61.504 62.300 -0.068 0.000 0.873 114 V CB 1.979 33.759 31.823 -0.072 0.000 0.992 114 V HN 0.719 nan 8.190 nan 0.000 0.428 115 I N 3.548 124.122 120.570 0.007 0.000 2.436 115 I HA 0.878 5.048 4.170 -0.000 0.000 0.289 115 I C 0.499 176.639 176.117 0.038 0.000 1.010 115 I CA 0.157 61.466 61.300 0.016 0.000 1.098 115 I CB 1.398 39.416 38.000 0.029 0.000 1.266 115 I HN 0.842 nan 8.210 nan 0.000 0.434 116 G N 6.075 114.894 108.800 0.031 0.000 2.489 116 G HA2 0.392 4.352 3.960 -0.000 0.000 0.305 116 G HA3 0.392 4.352 3.960 -0.000 0.000 0.305 116 G C -1.548 173.376 174.900 0.041 0.000 1.311 116 G CA -0.717 44.409 45.100 0.044 0.000 0.813 116 G HN 0.371 nan 8.290 nan 0.000 0.480 117 K N 0.019 120.448 120.400 0.047 0.000 2.182 117 K HA 0.666 4.986 4.320 -0.000 0.000 0.262 117 K C -0.342 176.302 176.600 0.074 0.000 0.957 117 K CA -0.514 55.802 56.287 0.050 0.000 0.842 117 K CB 2.277 34.803 32.500 0.042 0.000 1.099 117 K HN 0.655 nan 8.250 nan 0.000 0.438 118 A N 3.203 126.076 122.820 0.088 0.000 2.269 118 A HA 0.214 4.534 4.320 -0.000 0.000 0.302 118 A C -0.516 177.188 177.584 0.200 0.000 1.266 118 A CA -0.314 51.810 52.037 0.145 0.000 0.894 118 A CB 0.284 19.358 19.000 0.124 0.000 1.147 118 A HN 0.756 nan 8.150 nan 0.000 0.537 119 E N 1.497 121.809 120.200 0.187 0.000 2.183 119 E HA 0.274 4.624 4.350 -0.000 0.000 0.271 119 E C -0.345 176.282 176.600 0.046 0.000 0.919 119 E CA -1.045 55.437 56.400 0.136 0.000 0.781 119 E CB 1.278 31.010 29.700 0.053 0.000 1.140 119 E HN 0.603 nan 8.360 nan 0.000 0.402 120 R N 3.093 123.530 120.500 -0.105 0.000 2.570 120 R HA 0.150 4.490 4.340 -0.000 0.000 0.277 120 R C -0.452 175.641 176.300 -0.345 0.000 1.039 120 R CA 0.185 55.928 56.100 -0.594 0.000 1.065 120 R CB -0.019 30.002 30.300 -0.466 0.000 0.964 120 R HN 0.526 nan 8.270 nan 0.000 0.428 121 L N 2.276 123.268 121.223 -0.384 0.000 2.418 121 L HA 0.200 4.540 4.340 -0.000 0.000 0.265 121 L C 0.919 177.689 176.870 -0.167 0.000 1.143 121 L CA -0.415 54.305 54.840 -0.200 0.000 0.809 121 L CB 1.043 43.013 42.059 -0.149 0.000 1.124 121 L HN 0.699 nan 8.230 nan 0.000 0.456 122 S N -1.063 114.576 115.700 -0.101 0.000 2.592 122 S HA 0.008 4.478 4.470 -0.000 0.000 0.271 122 S C 1.056 175.612 174.600 -0.074 0.000 1.326 122 S CA -0.114 58.040 58.200 -0.077 0.000 1.024 122 S CB 1.436 64.607 63.200 -0.049 0.000 0.921 122 S HN 0.779 nan 8.310 nan 0.000 0.527 123 T N 1.427 115.944 114.554 -0.062 0.000 2.778 123 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 123 T C 1.582 176.260 174.700 -0.037 0.000 1.050 123 T CA 1.228 63.298 62.100 -0.051 0.000 1.137 123 T CB -0.608 68.241 68.868 -0.031 0.000 0.860 123 T HN 0.451 nan 8.240 nan 0.000 0.468 124 L N 1.337 122.543 121.223 -0.029 0.000 2.042 124 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 124 L C 2.657 179.516 176.870 -0.019 0.000 1.076 124 L CA 1.837 56.666 54.840 -0.018 0.000 0.749 124 L CB -1.217 40.833 42.059 -0.015 0.000 0.893 124 L HN 0.360 nan 8.230 nan 0.000 0.432 125 E N -0.458 119.724 120.200 -0.029 0.000 2.017 125 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 125 E C 2.281 178.872 176.600 -0.014 0.000 0.997 125 E CA 1.324 57.710 56.400 -0.024 0.000 0.804 125 E CB -0.862 28.822 29.700 -0.028 0.000 0.757 125 E HN 0.284 nan 8.360 nan 0.000 0.448 126 V N 1.379 121.260 119.914 -0.055 0.000 2.592 126 V HA -0.246 3.874 4.120 -0.000 0.000 0.262 126 V C 1.567 177.587 176.094 -0.123 0.000 1.108 126 V CA 1.309 63.519 62.300 -0.151 0.000 1.121 126 V CB -0.731 30.966 31.823 -0.211 0.000 0.689 126 V HN 0.255 nan 8.190 nan 0.000 0.479 127 M N -0.153 119.438 119.600 -0.014 0.000 2.151 127 M HA 0.310 4.790 4.480 -0.000 0.000 0.349 127 M C 0.631 176.985 176.300 0.091 0.000 1.284 127 M CA 0.275 55.619 55.300 0.073 0.000 1.173 127 M CB 0.945 33.575 32.600 0.051 0.000 1.469 127 M HN 0.042 nan 8.290 nan 0.000 0.439 128 K N 1.233 121.743 120.400 0.184 0.000 2.782 128 K HA 0.231 4.551 4.320 -0.000 0.000 0.227 128 K C -1.167 175.636 176.600 0.338 0.000 2.633 128 K CA 0.086 56.470 56.287 0.162 0.000 1.469 128 K CB 0.205 32.734 32.500 0.049 0.000 2.888 128 K HN 0.471 nan 8.250 nan 0.000 0.432 177 F N 0.325 120.369 119.950 0.156 0.000 2.685 177 F HA 0.582 5.109 4.527 -0.000 0.000 0.349 177 F C -0.542 175.333 175.800 0.126 0.000 1.294 177 F CA -2.114 55.959 58.000 0.121 0.000 1.201 177 F CB -1.566 37.469 39.000 0.059 0.000 1.615 177 F HN 0.466 nan 8.300 nan 0.000 0.674 178 W N 2.804 124.120 121.300 0.027 0.000 2.437 178 W HA 0.586 5.245 4.660 -0.000 0.000 0.312 178 W C 0.619 177.058 176.519 -0.133 0.000 1.242 178 W CA -0.024 57.278 57.345 -0.072 0.000 1.340 178 W CB 1.196 30.623 29.460 -0.055 0.000 1.327 178 W HN 0.721 nan 8.180 nan 0.000 0.476 179 G N 1.522 110.233 108.800 -0.148 0.000 3.016 179 G HA2 0.757 4.717 3.960 -0.000 0.000 0.270 179 G HA3 0.757 4.717 3.960 -0.000 0.000 0.270 179 G C -0.913 173.887 174.900 -0.166 0.000 1.352 179 G CA -0.779 44.210 45.100 -0.185 0.000 1.060 179 G HN 0.543 nan 8.290 nan 0.000 0.538 180 G N -1.561 107.093 108.800 -0.242 0.000 2.620 180 G HA2 0.620 4.580 3.960 -0.000 0.000 0.301 180 G HA3 0.620 4.580 3.960 -0.000 0.000 0.301 180 G C -1.752 172.829 174.900 -0.532 0.000 1.347 180 G CA -0.543 44.495 45.100 -0.104 0.000 0.971 180 G HN 0.316 nan 8.290 nan 0.000 0.488 181 F N -0.319 119.324 119.950 -0.511 0.000 2.579 181 F HA 0.755 5.282 4.527 -0.000 0.000 0.324 181 F C 0.460 176.048 175.800 -0.353 0.000 1.058 181 F CA -0.948 56.776 58.000 -0.460 0.000 0.944 181 F CB 2.767 41.410 39.000 -0.594 0.000 1.245 181 F HN 0.397 nan 8.300 nan 0.000 0.477 182 R N 1.175 121.683 120.500 0.013 0.000 2.476 182 R HA 0.707 5.047 4.340 -0.000 0.000 0.305 182 R C -2.040 174.323 176.300 0.105 0.000 0.965 182 R CA -0.513 55.619 56.100 0.054 0.000 0.867 182 R CB 1.528 31.856 30.300 0.047 0.000 1.176 182 R HN 0.550 nan 8.270 nan 0.000 0.447 183 V N 4.474 124.467 119.914 0.133 0.000 2.432 183 V HA 0.214 4.334 4.120 -0.000 0.000 0.275 183 V C 0.375 176.522 176.094 0.089 0.000 1.043 183 V CA -0.383 61.990 62.300 0.122 0.000 0.925 183 V CB 1.342 33.245 31.823 0.132 0.000 0.985 183 V HN 1.001 nan 8.190 nan 0.000 0.466 184 S N 5.807 121.553 115.700 0.077 0.000 2.600 184 S HA 0.475 4.945 4.470 -0.000 0.000 0.265 184 S C -0.146 174.503 174.600 0.081 0.000 1.325 184 S CA -0.655 57.588 58.200 0.072 0.000 1.002 184 S CB 0.525 63.759 63.200 0.057 0.000 0.921 184 S HN 0.503 nan 8.310 nan 0.000 0.554 185 L N 1.739 123.030 121.223 0.113 0.000 2.512 185 L HA 0.313 4.652 4.340 -0.000 0.000 0.247 185 L C 1.147 178.146 176.870 0.214 0.000 1.204 185 L CA -0.185 54.763 54.840 0.180 0.000 1.153 185 L CB -0.560 41.676 42.059 0.295 0.000 1.415 185 L HN 0.825 nan 8.230 nan 0.000 0.406 186 E N 0.736 121.017 120.200 0.135 0.000 2.152 186 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 186 E C 0.055 176.783 176.600 0.212 0.000 0.983 186 E CA 0.827 57.295 56.400 0.113 0.000 0.818 186 E CB 0.284 30.023 29.700 0.065 0.000 0.758 186 E HN 0.603 nan 8.360 nan 0.000 0.467 187 Q N -0.078 119.853 119.800 0.217 0.000 2.377 187 Q HA 0.543 4.883 4.340 -0.000 0.000 0.279 187 Q C -1.230 174.867 176.000 0.162 0.000 1.049 187 Q CA -0.358 55.599 55.803 0.256 0.000 0.825 187 Q CB 2.862 31.702 28.738 0.171 0.000 1.401 187 Q HN -0.007 nan 8.270 nan 0.000 0.404 188 I N 1.184 121.843 120.570 0.147 0.000 2.534 188 I HA 0.358 4.528 4.170 -0.000 0.000 0.288 188 I C -0.795 175.321 176.117 -0.002 0.000 1.077 188 I CA -0.544 60.714 61.300 -0.070 0.000 1.051 188 I CB 2.272 40.124 38.000 -0.247 0.000 1.234 188 I HN 0.614 nan 8.210 nan 0.000 0.425 189 E N 5.734 125.862 120.200 -0.121 0.000 2.227 189 E HA 0.616 4.966 4.350 -0.000 0.000 0.268 189 E C -1.851 174.678 176.600 -0.118 0.000 0.907 189 E CA -0.503 55.936 56.400 0.064 0.000 0.786 189 E CB 1.927 31.697 29.700 0.117 0.000 1.191 189 E HN 0.352 nan 8.360 nan 0.000 0.411 190 F N 2.601 122.704 119.950 0.255 0.000 2.520 190 F HA 0.475 5.001 4.527 -0.000 0.000 0.322 190 F C -0.931 175.151 175.800 0.471 0.000 1.103 190 F CA -0.581 57.591 58.000 0.287 0.000 0.926 190 F CB 1.378 40.438 39.000 0.100 0.000 1.154 190 F HN 0.455 nan 8.300 nan 0.000 0.453 191 W N 4.466 126.106 121.300 0.567 0.000 2.715 191 W HA 0.559 5.219 4.660 -0.000 0.000 0.331 191 W C -0.914 175.913 176.519 0.513 0.000 1.031 191 W CA -0.425 57.169 57.345 0.416 0.000 1.237 191 W CB 1.493 31.098 29.460 0.242 0.000 1.378 191 W HN 0.491 nan 8.180 nan 0.000 0.454 192 Q N 3.023 122.972 119.800 0.248 0.000 2.572 192 Q HA 0.786 5.126 4.340 -0.000 0.000 0.284 192 Q C -0.626 175.321 176.000 -0.088 0.000 1.091 192 Q CA -0.814 55.086 55.803 0.161 0.000 0.840 192 Q CB 1.996 30.879 28.738 0.242 0.000 1.433 192 Q HN 0.546 nan 8.270 nan 0.000 0.471 193 G N 0.191 108.972 108.800 -0.031 0.000 2.800 193 G HA2 0.552 4.512 3.960 -0.000 0.000 0.340 193 G HA3 0.552 4.512 3.960 -0.000 0.000 0.340 193 G C -0.241 174.528 174.900 -0.218 0.000 1.089 193 G CA -0.146 44.898 45.100 -0.094 0.000 1.144 193 G HN 0.609 nan 8.290 nan 0.000 0.461 194 G N 1.614 110.183 108.800 -0.385 0.000 2.507 194 G HA2 0.408 4.367 3.960 -0.000 0.000 0.271 194 G HA3 0.408 4.367 3.960 -0.000 0.000 0.271 194 G C 0.577 175.272 174.900 -0.341 0.000 1.189 194 G CA -0.211 44.709 45.100 -0.300 0.000 0.859 194 G HN 0.508 nan 8.290 nan 0.000 0.542 195 E N 0.051 120.100 120.200 -0.251 0.000 1.905 195 E HA -0.165 4.185 4.350 -0.000 0.000 0.218 195 E C 1.062 177.486 176.600 -0.293 0.000 0.928 195 E CA 1.180 57.398 56.400 -0.303 0.000 0.928 195 E CB -0.180 29.280 29.700 -0.401 0.000 0.815 195 E HN 0.504 nan 8.360 nan 0.000 0.590 196 H N 1.454 120.462 119.070 -0.105 0.000 4.997 196 H HA 0.018 4.574 4.556 -0.000 0.000 0.161 196 H C 0.581 175.861 175.328 -0.081 0.000 1.063 196 H CA 0.741 56.747 56.048 -0.071 0.000 1.376 196 H CB -0.307 29.428 29.762 -0.045 0.000 1.589 196 H HN 0.237 nan 8.280 nan 0.000 0.922 197 R N -0.080 120.391 120.500 -0.049 0.000 4.024 197 R HA -0.215 4.125 4.340 -0.000 0.000 0.391 197 R C -0.408 175.863 176.300 -0.049 0.000 1.157 197 R CA 0.571 56.666 56.100 -0.009 0.000 1.215 197 R CB -2.069 28.305 30.300 0.122 0.000 1.738 197 R HN 0.534 nan 8.270 nan 0.000 0.566 198 L N 2.015 123.166 121.223 -0.120 0.000 2.385 198 L HA 0.204 4.544 4.340 -0.000 0.000 0.285 198 L C 0.450 177.166 176.870 -0.255 0.000 1.125 198 L CA -0.205 54.581 54.840 -0.091 0.000 0.890 198 L CB 0.243 42.280 42.059 -0.037 0.000 1.251 198 L HN 0.133 nan 8.230 nan 0.000 0.445 199 H N 0.886 119.847 119.070 -0.182 0.000 2.505 199 H HA 0.254 4.810 4.556 -0.000 0.000 0.351 199 H C -0.500 174.598 175.328 -0.383 0.000 1.151 199 H CA -0.297 55.512 56.048 -0.398 0.000 1.339 199 H CB 0.971 30.298 29.762 -0.726 0.000 1.483 199 H HN 0.387 nan 8.280 nan 0.000 0.558 200 D N 2.247 122.467 120.400 -0.299 0.000 2.317 200 D HA 0.253 4.893 4.640 -0.000 0.000 0.234 200 D C -0.190 175.928 176.300 -0.303 0.000 1.112 200 D CA -0.296 53.549 54.000 -0.257 0.000 0.840 200 D CB 1.091 41.845 40.800 -0.077 0.000 1.078 200 D HN 0.371 nan 8.370 nan 0.000 0.486 201 R N 2.303 122.561 120.500 -0.403 0.000 2.513 201 R HA 0.487 4.827 4.340 -0.000 0.000 0.301 201 R C -0.851 175.183 176.300 -0.444 0.000 0.968 201 R CA -0.663 55.310 56.100 -0.213 0.000 0.872 201 R CB 1.628 31.911 30.300 -0.028 0.000 1.177 201 R HN 0.264 nan 8.270 nan 0.000 0.444 202 F N 2.609 122.704 119.950 0.242 0.000 2.520 202 F HA 0.422 4.949 4.527 -0.000 0.000 0.322 202 F C -0.513 175.458 175.800 0.285 0.000 1.103 202 F CA -1.154 56.967 58.000 0.201 0.000 0.926 202 F CB 1.877 40.965 39.000 0.148 0.000 1.154 202 F HN 0.199 nan 8.300 nan 0.000 0.453 203 L N 4.321 125.769 121.223 0.375 0.000 2.305 203 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 203 L C -1.670 175.366 176.870 0.278 0.000 1.013 203 L CA -0.615 54.420 54.840 0.326 0.000 0.819 203 L CB 0.547 42.734 42.059 0.213 0.000 1.227 203 L HN 0.410 nan 8.230 nan 0.000 0.417 204 Y N 4.074 124.508 120.300 0.224 0.000 2.404 204 Y HA 0.467 5.017 4.550 -0.000 0.000 0.344 204 Y C 0.009 176.154 175.900 0.408 0.000 0.970 204 Y CA -0.248 57.994 58.100 0.238 0.000 1.180 204 Y CB 0.942 39.370 38.460 -0.054 0.000 1.138 204 Y HN 0.519 nan 8.280 nan 0.000 0.510 205 Q N 2.701 122.810 119.800 0.514 0.000 2.282 205 Q HA 0.464 4.804 4.340 -0.000 0.000 0.260 205 Q C -0.536 175.663 176.000 0.330 0.000 0.964 205 Q CA -1.340 54.692 55.803 0.381 0.000 0.880 205 Q CB 2.192 31.051 28.738 0.202 0.000 1.286 205 Q HN 0.443 nan 8.270 nan 0.000 0.445 206 R N 2.274 122.834 120.500 0.100 0.000 2.265 206 R HA 0.164 4.504 4.340 -0.000 0.000 0.314 206 R C -1.312 174.888 176.300 -0.166 0.000 1.053 206 R CA -0.038 55.864 56.100 -0.331 0.000 0.931 206 R CB 0.441 30.468 30.300 -0.456 0.000 1.024 206 R HN 0.668 nan 8.270 nan 0.000 0.457 207 E N 2.705 122.789 120.200 -0.194 0.000 2.304 207 E HA 0.302 4.651 4.350 -0.000 0.000 0.277 207 E C -1.182 175.341 176.600 -0.128 0.000 0.898 207 E CA -0.939 55.397 56.400 -0.107 0.000 0.764 207 E CB 0.794 30.470 29.700 -0.040 0.000 1.216 207 E HN 0.493 nan 8.360 nan 0.000 0.419 208 N N 3.682 122.322 118.700 -0.099 0.000 2.684 208 N HA -0.201 4.539 4.740 -0.000 0.000 0.284 208 N C -0.806 174.638 175.510 -0.109 0.000 1.067 208 N CA 1.487 54.486 53.050 -0.085 0.000 0.791 208 N CB -0.882 37.573 38.487 -0.053 0.000 0.934 208 N HN 0.866 nan 8.380 nan 0.000 0.566 209 D N -1.434 118.878 120.400 -0.146 0.000 2.810 209 D HA -0.167 4.473 4.640 -0.000 0.000 0.224 209 D C 0.339 176.529 176.300 -0.184 0.000 1.222 209 D CA 1.492 55.392 54.000 -0.166 0.000 0.698 209 D CB -0.703 40.041 40.800 -0.093 0.000 0.961 209 D HN 0.797 nan 8.370 nan 0.000 0.403 210 A N -0.047 122.587 122.820 -0.311 0.000 2.456 210 A HA 0.557 4.877 4.320 -0.000 0.000 0.294 210 A C -1.977 175.363 177.584 -0.407 0.000 1.057 210 A CA -0.947 50.939 52.037 -0.251 0.000 0.623 210 A CB 0.864 19.818 19.000 -0.077 0.000 1.338 210 A HN 0.120 nan 8.150 nan 0.000 0.464 211 W N 1.109 122.447 121.300 0.064 0.000 2.475 211 W HA 0.616 5.276 4.660 -0.000 0.000 0.320 211 W C 0.211 176.742 176.519 0.021 0.000 1.022 211 W CA -0.305 57.090 57.345 0.084 0.000 1.240 211 W CB 1.807 31.377 29.460 0.183 0.000 1.328 211 W HN 0.732 nan 8.180 nan 0.000 0.439 212 K N 4.239 124.773 120.400 0.223 0.000 2.276 212 K HA 0.533 4.853 4.320 -0.000 0.000 0.283 212 K C -0.631 176.020 176.600 0.085 0.000 1.044 212 K CA -0.176 56.182 56.287 0.118 0.000 0.944 212 K CB 0.579 33.132 32.500 0.088 0.000 1.012 212 K HN 0.539 nan 8.250 nan 0.000 0.472 213 I N 3.515 124.073 120.570 -0.020 0.000 2.465 213 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 213 I C -0.857 175.255 176.117 -0.008 0.000 1.014 213 I CA -0.865 60.347 61.300 -0.146 0.000 1.093 213 I CB 1.983 39.752 38.000 -0.384 0.000 1.267 213 I HN 0.548 nan 8.210 nan 0.000 0.431 214 D N 4.720 125.172 120.400 0.087 0.000 2.947 214 D HA 0.256 4.896 4.640 -0.000 0.000 0.224 214 D C -0.828 175.613 176.300 0.235 0.000 1.230 214 D CA -0.659 53.429 54.000 0.146 0.000 0.871 214 D CB 2.810 43.668 40.800 0.097 0.000 1.671 214 D HN 0.448 nan 8.370 nan 0.000 0.507 215 R N 1.744 122.369 120.500 0.208 0.000 2.615 215 R HA 0.557 4.896 4.340 -0.000 0.000 0.270 215 R C -0.671 175.587 176.300 -0.071 0.000 1.081 215 R CA -0.216 55.844 56.100 -0.066 0.000 1.154 215 R CB 0.638 30.887 30.300 -0.085 0.000 1.063 215 R HN 0.398 nan 8.270 nan 0.000 0.519 216 L N 1.833 122.964 121.223 -0.153 0.000 2.301 216 L HA 0.613 4.953 4.340 -0.000 0.000 0.264 216 L C -0.156 176.678 176.870 -0.060 0.000 1.016 216 L CA -1.456 53.355 54.840 -0.048 0.000 0.821 216 L CB 1.899 43.965 42.059 0.011 0.000 1.346 216 L HN 0.773 nan 8.230 nan 0.000 0.429 217 A N 1.703 124.520 122.820 -0.006 0.000 2.351 217 A HA 0.625 4.944 4.320 -0.000 0.000 0.257 217 A C -2.153 175.456 177.584 0.042 0.000 1.087 217 A CA -1.083 50.957 52.037 0.005 0.000 0.798 217 A CB -0.401 18.613 19.000 0.023 0.000 1.033 217 A HN 0.517 nan 8.150 nan 0.000 0.488 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.176 63.100 0.127 0.000 0.800 218 P CB 0.000 31.779 31.700 0.132 0.000 0.726