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 1yc6_1_U DATA FIRST_RESID 36 DATA SEQUENCE AAGQGKAIKA IAGYSISKWE ASSDAITAKA TNAMSITLPH ELSSEKNKEL DATA SEQUENCE KVGRVLLWLG LLPSVAGRIK ACVAEKQAQA EAAFQVALAV ADSSKEVVAA DATA SEQUENCE MYTDAFRGAT LGDLLNLQIY LYASEAVPAK AVVVHLEVEH VRPTFDDFFT DATA SEQUENCE PVYR 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 36 A HA 0.000 nan 4.320 nan 0.000 0.244 36 A C 0.000 177.576 177.584 -0.013 0.000 1.274 36 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 36 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 37 A N 0.005 122.816 122.820 -0.014 0.000 2.238 37 A HA 0.536 4.856 4.320 -0.000 0.000 0.210 37 A C 1.774 179.347 177.584 -0.018 0.000 1.179 37 A CA 1.508 53.536 52.037 -0.015 0.000 0.827 37 A CB -1.115 17.876 19.000 -0.015 0.000 0.856 37 A HN 2.887 nan 8.150 nan 0.000 0.488 38 G N -0.298 108.490 108.800 -0.019 0.000 2.531 38 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.477 38 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.477 38 G C 0.119 175.003 174.900 -0.027 0.000 1.342 38 G CA 0.690 45.777 45.100 -0.022 0.000 0.911 38 G HN 0.458 nan 8.290 nan 0.000 0.532 39 Q N 0.543 120.325 119.800 -0.030 0.000 2.375 39 Q HA 0.475 4.814 4.340 -0.000 0.000 0.316 39 Q C 1.486 177.463 176.000 -0.039 0.000 0.927 39 Q CA 0.816 56.596 55.803 -0.038 0.000 1.029 39 Q CB 0.303 29.015 28.738 -0.043 0.000 1.202 39 Q HN 0.804 nan 8.270 nan 0.000 0.431 40 G N -0.318 108.463 108.800 -0.032 0.000 3.277 40 G HA2 0.141 4.101 3.960 -0.000 0.000 0.243 40 G HA3 0.141 4.101 3.960 -0.000 0.000 0.243 40 G C 0.037 174.919 174.900 -0.029 0.000 1.107 40 G CA -0.231 44.851 45.100 -0.030 0.000 0.771 40 G HN 0.080 nan 8.290 nan 0.000 0.544 41 K N 0.247 120.628 120.400 -0.032 0.000 2.427 41 K HA 0.661 4.981 4.320 -0.000 0.000 0.252 41 K C -0.446 176.132 176.600 -0.037 0.000 0.931 41 K CA -0.714 55.555 56.287 -0.029 0.000 0.793 41 K CB 2.682 35.168 32.500 -0.024 0.000 1.211 41 K HN 0.070 nan 8.250 nan 0.000 0.426 42 A N 1.916 124.714 122.820 -0.037 0.000 2.287 42 A HA 0.438 4.758 4.320 -0.000 0.000 0.273 42 A C -0.286 177.277 177.584 -0.035 0.000 1.091 42 A CA -0.534 51.477 52.037 -0.044 0.000 0.817 42 A CB 0.208 19.182 19.000 -0.044 0.000 1.069 42 A HN 0.761 nan 8.150 nan 0.000 0.492 43 I N 0.230 120.777 120.570 -0.038 0.000 2.452 43 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 43 I C 0.289 176.392 176.117 -0.023 0.000 1.079 43 I CA 0.042 61.323 61.300 -0.032 0.000 1.387 43 I CB 0.084 38.063 38.000 -0.035 0.000 1.404 43 I HN 0.576 nan 8.210 nan 0.000 0.522 44 K N 6.420 126.808 120.400 -0.021 0.000 2.174 44 K HA 0.715 5.034 4.320 -0.000 0.000 0.275 44 K C -0.334 176.256 176.600 -0.018 0.000 1.015 44 K CA -0.598 55.681 56.287 -0.014 0.000 0.933 44 K CB 1.018 33.513 32.500 -0.009 0.000 1.025 44 K HN 0.849 nan 8.250 nan 0.000 0.463 45 A N 4.606 127.421 122.820 -0.008 0.000 2.407 45 A HA 0.243 4.563 4.320 -0.000 0.000 0.248 45 A C 0.452 178.027 177.584 -0.014 0.000 1.082 45 A CA -0.647 51.381 52.037 -0.015 0.000 0.785 45 A CB -0.196 18.815 19.000 0.017 0.000 1.020 45 A HN 0.850 nan 8.150 nan 0.000 0.489 46 I N 0.111 120.639 120.570 -0.069 0.000 2.696 46 I HA 0.489 4.658 4.170 -0.000 0.000 0.284 46 I C 0.708 176.869 176.117 0.073 0.000 1.129 46 I CA -0.512 60.755 61.300 -0.055 0.000 1.410 46 I CB 0.616 38.505 38.000 -0.185 0.000 1.399 46 I HN 0.771 nan 8.210 nan 0.000 0.579 47 A N 4.450 127.321 122.820 0.084 0.000 2.598 47 A HA 0.326 4.646 4.320 -0.000 0.000 0.239 47 A C 1.445 179.165 177.584 0.227 0.000 1.032 47 A CA 0.790 52.901 52.037 0.123 0.000 0.760 47 A CB -0.935 18.115 19.000 0.083 0.000 0.946 47 A HN 1.920 nan 8.150 nan 0.000 0.512 48 G N 0.883 109.783 108.800 0.166 0.000 2.241 48 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 48 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 48 G C 0.028 174.946 174.900 0.031 0.000 0.998 48 G CA 0.638 45.795 45.100 0.096 0.000 0.621 48 G HN 0.927 nan 8.290 nan 0.000 0.519 49 Y N 1.228 121.526 120.300 -0.004 0.000 2.567 49 Y HA 0.732 5.282 4.550 -0.000 0.000 0.333 49 Y C 0.778 176.642 175.900 -0.061 0.000 1.106 49 Y CA -0.561 57.521 58.100 -0.029 0.000 1.157 49 Y CB 2.099 40.543 38.460 -0.027 0.000 1.277 49 Y HN 0.564 nan 8.280 nan 0.000 0.490 50 S N 0.123 115.833 115.700 0.017 0.000 2.685 50 S HA 0.789 5.259 4.470 -0.000 0.000 0.282 50 S C -1.393 173.102 174.600 -0.175 0.000 1.159 50 S CA -0.920 57.248 58.200 -0.052 0.000 0.833 50 S CB 1.505 64.682 63.200 -0.038 0.000 1.151 50 S HN 0.468 nan 8.310 nan 0.000 0.485 51 I N 1.749 122.269 120.570 -0.083 0.000 2.389 51 I HA 0.395 4.565 4.170 -0.000 0.000 0.288 51 I C -0.456 175.684 176.117 0.038 0.000 0.999 51 I CA -0.483 60.785 61.300 -0.053 0.000 1.129 51 I CB 2.043 40.050 38.000 0.011 0.000 1.288 51 I HN 0.567 nan 8.210 nan 0.000 0.444 52 S N 6.358 122.132 115.700 0.124 0.000 2.442 52 S HA 0.489 4.959 4.470 -0.000 0.000 0.297 52 S C -0.481 174.297 174.600 0.297 0.000 1.131 52 S CA -0.816 57.578 58.200 0.324 0.000 1.092 52 S CB 0.981 64.538 63.200 0.595 0.000 0.998 52 S HN 0.440 nan 8.310 nan 0.000 0.478 53 K N 2.158 122.735 120.400 0.295 0.000 2.316 53 K HA 0.697 5.017 4.320 -0.000 0.000 0.251 53 K C -1.075 175.737 176.600 0.355 0.000 0.934 53 K CA -0.837 55.562 56.287 0.187 0.000 0.802 53 K CB 1.991 34.588 32.500 0.162 0.000 1.171 53 K HN 0.742 nan 8.250 nan 0.000 0.426 54 W N 0.766 122.107 121.300 0.069 0.000 2.989 54 W HA 0.383 5.043 4.660 -0.000 0.000 0.344 54 W C -1.506 174.986 176.519 -0.044 0.000 1.233 54 W CA -0.791 56.568 57.345 0.023 0.000 1.187 54 W CB 0.541 30.007 29.460 0.010 0.000 1.443 54 W HN 0.654 nan 8.180 nan 0.000 0.573 55 E N 1.486 121.794 120.200 0.180 0.000 2.423 55 E HA 0.879 5.229 4.350 -0.000 0.000 0.269 55 E C -1.403 175.205 176.600 0.014 0.000 0.948 55 E CA -1.576 54.760 56.400 -0.106 0.000 0.802 55 E CB 2.286 31.782 29.700 -0.340 0.000 1.339 55 E HN 0.970 nan 8.360 nan 0.000 0.445 56 A N 0.730 123.477 122.820 -0.122 0.000 2.465 56 A HA 0.486 4.805 4.320 -0.000 0.000 0.292 56 A C -0.950 176.568 177.584 -0.111 0.000 1.041 56 A CA -0.680 51.321 52.037 -0.060 0.000 0.718 56 A CB 2.011 21.001 19.000 -0.017 0.000 1.266 56 A HN 0.386 nan 8.150 nan 0.000 0.403 57 S N 1.011 116.665 115.700 -0.077 0.000 2.565 57 S HA 0.566 5.036 4.470 -0.000 0.000 0.274 57 S C 0.924 175.492 174.600 -0.053 0.000 1.309 57 S CA 0.275 58.432 58.200 -0.072 0.000 1.043 57 S CB 0.418 63.587 63.200 -0.051 0.000 0.939 57 S HN 1.660 nan 8.310 nan 0.000 0.504 58 S N 3.613 119.284 115.700 -0.047 0.000 2.624 58 S HA 0.373 4.843 4.470 -0.000 0.000 0.263 58 S C -0.620 173.966 174.600 -0.024 0.000 1.287 58 S CA -0.584 57.597 58.200 -0.031 0.000 0.990 58 S CB 0.425 63.612 63.200 -0.022 0.000 0.950 58 S HN 0.702 nan 8.310 nan 0.000 0.561 59 D N 0.442 120.832 120.400 -0.018 0.000 2.299 59 D HA 0.547 5.187 4.640 -0.000 0.000 0.243 59 D C 0.182 176.474 176.300 -0.012 0.000 0.982 59 D CA -0.320 53.671 54.000 -0.015 0.000 0.924 59 D CB 1.730 42.522 40.800 -0.013 0.000 1.238 59 D HN 0.872 nan 8.370 nan 0.000 0.484 60 A N 1.173 123.986 122.820 -0.012 0.000 2.586 60 A HA 0.217 4.537 4.320 -0.000 0.000 0.231 60 A C 0.112 177.687 177.584 -0.015 0.000 1.055 60 A CA 0.400 52.429 52.037 -0.014 0.000 0.756 60 A CB 0.055 19.048 19.000 -0.012 0.000 0.988 60 A HN 0.611 nan 8.150 nan 0.000 0.509 61 I N 1.543 122.098 120.570 -0.024 0.000 2.571 61 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 61 I C 0.244 176.330 176.117 -0.052 0.000 1.115 61 I CA -0.344 60.936 61.300 -0.033 0.000 1.045 61 I CB 2.050 40.027 38.000 -0.038 0.000 1.238 61 I HN 0.869 nan 8.210 nan 0.000 0.424 62 T N 4.121 118.647 114.554 -0.047 0.000 2.904 62 T HA 0.666 5.016 4.350 -0.000 0.000 0.290 62 T C 0.609 175.256 174.700 -0.088 0.000 1.018 62 T CA -0.349 61.719 62.100 -0.052 0.000 1.075 62 T CB 1.408 70.258 68.868 -0.029 0.000 0.986 62 T HN 0.861 nan 8.240 nan 0.000 0.523 63 A N 2.809 125.579 122.820 -0.084 0.000 2.603 63 A HA 0.238 4.558 4.320 -0.000 0.000 0.235 63 A C 1.325 178.837 177.584 -0.119 0.000 1.035 63 A CA -0.004 51.966 52.037 -0.112 0.000 0.755 63 A CB -0.482 18.480 19.000 -0.063 0.000 0.954 63 A HN 0.993 nan 8.150 nan 0.000 0.511 64 K N -1.561 118.713 120.400 -0.211 0.000 3.445 64 K HA -0.262 4.058 4.320 -0.000 0.000 0.316 64 K C 0.559 177.145 176.600 -0.024 0.000 1.278 64 K CA 1.535 57.766 56.287 -0.093 0.000 0.976 64 K CB -2.790 29.746 32.500 0.060 0.000 1.238 64 K HN 1.569 nan 8.250 nan 0.000 0.430 65 A N 0.779 123.533 122.820 -0.109 0.000 2.296 65 A HA 0.563 4.882 4.320 -0.000 0.000 0.264 65 A C 0.227 177.849 177.584 0.064 0.000 1.097 65 A CA 0.339 52.378 52.037 0.003 0.000 0.811 65 A CB 0.584 19.577 19.000 -0.012 0.000 1.072 65 A HN 0.157 nan 8.150 nan 0.000 0.495 66 T N 2.219 116.868 114.554 0.159 0.000 3.089 66 T HA 0.269 4.618 4.350 -0.000 0.000 0.340 66 T C -0.656 174.180 174.700 0.228 0.000 1.008 66 T CA -0.596 61.666 62.100 0.270 0.000 1.096 66 T CB 0.097 69.198 68.868 0.388 0.000 1.024 66 T HN 0.650 nan 8.240 nan 0.000 0.477 67 N N 1.829 120.626 118.700 0.162 0.000 2.354 67 N HA 0.597 5.337 4.740 -0.000 0.000 0.246 67 N C -0.055 175.509 175.510 0.090 0.000 1.285 67 N CA -0.546 52.564 53.050 0.100 0.000 0.925 67 N CB 0.502 39.017 38.487 0.047 0.000 1.174 67 N HN 0.730 nan 8.380 nan 0.000 0.478 68 A N 1.055 123.865 122.820 -0.016 0.000 2.984 68 A HA 0.295 4.615 4.320 -0.000 0.000 0.320 68 A C 0.128 177.580 177.584 -0.220 0.000 1.142 68 A CA -0.726 51.179 52.037 -0.220 0.000 0.772 68 A CB -0.275 18.591 19.000 -0.224 0.000 1.195 68 A HN 0.612 nan 8.150 nan 0.000 0.459 69 M N 0.563 120.054 119.600 -0.180 0.000 2.202 69 M HA 0.609 5.088 4.480 -0.000 0.000 0.316 69 M C 0.177 176.376 176.300 -0.170 0.000 1.138 69 M CA -0.011 55.209 55.300 -0.133 0.000 1.151 69 M CB 0.464 33.013 32.600 -0.086 0.000 1.422 69 M HN 0.537 nan 8.290 nan 0.000 0.471 70 S N 0.493 116.126 115.700 -0.112 0.000 2.607 70 S HA 0.731 5.200 4.470 -0.000 0.000 0.303 70 S C -0.461 174.107 174.600 -0.052 0.000 1.086 70 S CA -0.983 57.155 58.200 -0.103 0.000 0.995 70 S CB 1.384 64.531 63.200 -0.087 0.000 1.084 70 S HN 0.540 nan 8.310 nan 0.000 0.507 71 I N 2.037 122.584 120.570 -0.040 0.000 2.496 71 I HA 0.274 4.443 4.170 -0.000 0.000 0.285 71 I C 0.343 176.469 176.117 0.014 0.000 1.080 71 I CA 0.664 61.990 61.300 0.042 0.000 1.404 71 I CB 0.725 38.752 38.000 0.044 0.000 1.403 71 I HN 0.708 nan 8.210 nan 0.000 0.539 72 T N 7.124 121.693 114.554 0.025 0.000 2.864 72 T HA 0.476 4.826 4.350 -0.000 0.000 0.299 72 T C -0.199 174.271 174.700 -0.384 0.000 1.011 72 T CA -0.629 61.391 62.100 -0.133 0.000 0.975 72 T CB 0.580 69.373 68.868 -0.124 0.000 0.962 72 T HN 0.080 nan 8.240 nan 0.000 0.448 73 L N 4.687 125.666 121.223 -0.407 0.000 2.483 73 L HA 0.303 4.643 4.340 -0.000 0.000 0.276 73 L C -1.930 174.534 176.870 -0.676 0.000 1.213 73 L CA -1.298 53.138 54.840 -0.674 0.000 0.843 73 L CB -0.472 41.346 42.059 -0.402 0.000 1.107 73 L HN 0.376 nan 8.230 nan 0.000 0.487 74 P HA 0.047 nan 4.420 nan 0.000 0.275 74 P C 0.647 177.804 177.300 -0.238 0.000 1.228 74 P CA -0.241 62.586 63.100 -0.455 0.000 0.786 74 P CB 0.435 31.915 31.700 -0.368 0.000 0.927 75 H N 2.734 121.687 119.070 -0.194 0.000 2.292 75 H HA -0.235 4.320 4.556 -0.000 0.000 0.292 75 H C 0.995 176.255 175.328 -0.112 0.000 1.100 75 H CA 2.433 58.401 56.048 -0.134 0.000 1.238 75 H CB -0.061 29.645 29.762 -0.092 0.000 1.355 75 H HN 0.452 nan 8.280 nan 0.000 0.484 76 E N 0.395 120.649 120.200 0.090 0.000 2.273 76 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 76 E C 2.230 178.800 176.600 -0.050 0.000 1.002 76 E CA 0.896 57.328 56.400 0.053 0.000 0.828 76 E CB -0.229 29.502 29.700 0.051 0.000 0.747 76 E HN 0.506 nan 8.360 nan 0.000 0.491 77 L N -0.192 120.954 121.223 -0.127 0.000 2.640 77 L HA 0.167 4.506 4.340 -0.000 0.000 0.230 77 L C 1.343 178.092 176.870 -0.203 0.000 1.123 77 L CA 0.019 54.755 54.840 -0.175 0.000 0.900 77 L CB 0.295 42.224 42.059 -0.216 0.000 1.146 77 L HN -0.014 nan 8.230 nan 0.000 0.484 78 S N -0.341 115.215 115.700 -0.240 0.000 2.522 78 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 78 S C 1.190 175.670 174.600 -0.201 0.000 0.986 78 S CA 0.287 58.334 58.200 -0.254 0.000 0.929 78 S CB -0.143 62.840 63.200 -0.362 0.000 0.769 78 S HN 0.578 nan 8.310 nan 0.000 0.529 79 S N 1.377 116.977 115.700 -0.167 0.000 2.576 79 S HA 0.168 4.638 4.470 -0.000 0.000 0.272 79 S C 0.886 175.426 174.600 -0.100 0.000 1.352 79 S CA -0.406 57.724 58.200 -0.116 0.000 1.021 79 S CB 0.653 63.804 63.200 -0.081 0.000 0.887 79 S HN 0.089 nan 8.310 nan 0.000 0.542 80 E N 0.979 121.132 120.200 -0.078 0.000 2.072 80 E HA -0.055 4.294 4.350 -0.000 0.000 0.191 80 E C 1.876 178.437 176.600 -0.064 0.000 0.985 80 E CA 1.271 57.631 56.400 -0.067 0.000 0.801 80 E CB -0.288 29.381 29.700 -0.051 0.000 0.750 80 E HN 0.762 nan 8.360 nan 0.000 0.452 81 K N 0.603 120.967 120.400 -0.060 0.000 2.103 81 K HA -0.119 4.200 4.320 -0.000 0.000 0.207 81 K C 1.451 178.005 176.600 -0.077 0.000 1.048 81 K CA 1.595 57.846 56.287 -0.059 0.000 0.930 81 K CB -0.119 32.351 32.500 -0.050 0.000 0.716 81 K HN 0.065 nan 8.250 nan 0.000 0.444 82 N N 0.339 118.983 118.700 -0.094 0.000 2.251 82 N HA -0.042 4.698 4.740 -0.000 0.000 0.181 82 N C 1.026 176.457 175.510 -0.131 0.000 1.019 82 N CA 0.829 53.804 53.050 -0.125 0.000 0.862 82 N CB -0.072 38.331 38.487 -0.140 0.000 0.992 82 N HN 0.192 nan 8.380 nan 0.000 0.429 83 K N 1.010 121.340 120.400 -0.116 0.000 2.589 83 K HA -0.086 4.234 4.320 -0.000 0.000 0.195 83 K C 0.386 176.939 176.600 -0.079 0.000 1.042 83 K CA 0.770 56.994 56.287 -0.104 0.000 0.940 83 K CB 0.003 32.447 32.500 -0.094 0.000 0.776 83 K HN 0.374 nan 8.250 nan 0.000 0.487 84 E N 0.142 120.297 120.200 -0.076 0.000 2.603 84 E HA 0.120 4.470 4.350 -0.000 0.000 0.211 84 E C -0.547 176.022 176.600 -0.051 0.000 0.995 84 E CA -0.219 56.149 56.400 -0.053 0.000 0.990 84 E CB 0.506 30.179 29.700 -0.045 0.000 1.036 84 E HN 0.145 nan 8.360 nan 0.000 0.475 85 L N 2.157 123.334 121.223 -0.075 0.000 2.367 85 L HA 0.162 4.502 4.340 -0.000 0.000 0.275 85 L C 0.493 177.359 176.870 -0.007 0.000 1.129 85 L CA -0.027 54.770 54.840 -0.071 0.000 0.839 85 L CB 0.504 42.484 42.059 -0.132 0.000 1.133 85 L HN -0.146 nan 8.230 nan 0.000 0.453 86 K N 2.421 122.834 120.400 0.022 0.000 2.298 86 K HA 0.289 4.609 4.320 -0.000 0.000 0.280 86 K C -0.497 176.244 176.600 0.235 0.000 1.032 86 K CA -0.489 55.862 56.287 0.107 0.000 0.958 86 K CB 1.459 34.026 32.500 0.113 0.000 0.978 86 K HN 0.284 nan 8.250 nan 0.000 0.472 87 V N 2.117 122.175 119.914 0.240 0.000 2.785 87 V HA 0.209 4.329 4.120 -0.000 0.000 0.300 87 V C 1.059 177.327 176.094 0.290 0.000 1.062 87 V CA 0.139 62.615 62.300 0.294 0.000 1.029 87 V CB 1.530 33.490 31.823 0.229 0.000 1.024 87 V HN 1.080 nan 8.190 nan 0.000 0.477 88 G N 3.202 112.141 108.800 0.233 0.000 2.694 88 G HA2 0.301 4.261 3.960 -0.000 0.000 0.212 88 G HA3 0.301 4.261 3.960 -0.000 0.000 0.212 88 G C 0.109 175.056 174.900 0.079 0.000 2.030 88 G CA -0.522 44.608 45.100 0.051 0.000 0.731 88 G HN 0.533 nan 8.290 nan 0.000 0.795 89 R N -0.938 119.592 120.500 0.049 0.000 2.573 89 R HA 0.666 5.005 4.340 -0.000 0.000 0.272 89 R C -1.321 175.077 176.300 0.163 0.000 1.009 89 R CA -0.424 55.733 56.100 0.095 0.000 1.059 89 R CB 2.179 32.500 30.300 0.036 0.000 1.112 89 R HN 0.169 nan 8.270 nan 0.000 0.517 90 V N 2.783 122.842 119.914 0.243 0.000 2.686 90 V HA 0.352 4.472 4.120 -0.000 0.000 0.306 90 V C -1.207 175.070 176.094 0.306 0.000 1.065 90 V CA -0.839 61.619 62.300 0.263 0.000 0.894 90 V CB 1.908 33.940 31.823 0.348 0.000 1.004 90 V HN 0.464 nan 8.190 nan 0.000 0.424 91 L N 5.381 126.727 121.223 0.206 0.000 2.346 91 L HA 0.816 5.156 4.340 -0.000 0.000 0.274 91 L C -1.128 175.880 176.870 0.230 0.000 1.007 91 L CA -0.338 54.635 54.840 0.222 0.000 0.818 91 L CB 1.730 43.892 42.059 0.173 0.000 1.284 91 L HN 0.688 nan 8.230 nan 0.000 0.424 92 L N 5.458 126.850 121.223 0.281 0.000 2.438 92 L HA 0.653 4.992 4.340 -0.000 0.000 0.270 92 L C -1.779 175.281 176.870 0.316 0.000 0.972 92 L CA -0.300 54.675 54.840 0.225 0.000 0.831 92 L CB 1.259 43.463 42.059 0.243 0.000 1.273 92 L HN 0.854 nan 8.230 nan 0.000 0.405 93 W N 4.484 125.838 121.300 0.089 0.000 3.029 93 W HA 0.645 5.304 4.660 -0.000 0.000 0.339 93 W C -2.374 174.234 176.519 0.148 0.000 1.198 93 W CA -1.191 56.208 57.345 0.090 0.000 1.148 93 W CB 1.066 30.549 29.460 0.039 0.000 1.451 93 W HN 0.305 nan 8.180 nan 0.000 0.564 94 L N 1.946 123.387 121.223 0.362 0.000 2.334 94 L HA 0.818 5.158 4.340 -0.000 0.000 0.273 94 L C 0.513 177.567 176.870 0.306 0.000 1.013 94 L CA -0.881 54.081 54.840 0.205 0.000 0.816 94 L CB 1.872 44.030 42.059 0.164 0.000 1.278 94 L HN 0.677 nan 8.230 nan 0.000 0.431 95 G N 3.187 112.099 108.800 0.187 0.000 2.605 95 G HA2 0.673 4.633 3.960 -0.000 0.000 0.304 95 G HA3 0.673 4.633 3.960 -0.000 0.000 0.304 95 G C -0.819 174.158 174.900 0.128 0.000 1.333 95 G CA -0.370 44.870 45.100 0.233 0.000 0.973 95 G HN 0.349 nan 8.290 nan 0.000 0.507 96 L N 2.055 123.352 121.223 0.123 0.000 2.313 96 L HA 0.543 4.883 4.340 -0.000 0.000 0.268 96 L C -0.172 176.739 176.870 0.068 0.000 1.010 96 L CA -1.373 53.514 54.840 0.079 0.000 0.814 96 L CB 1.641 43.744 42.059 0.073 0.000 1.304 96 L HN 0.099 nan 8.230 nan 0.000 0.441 97 L N 1.858 123.109 121.223 0.047 0.000 2.426 97 L HA 0.171 4.511 4.340 -0.000 0.000 0.271 97 L C -1.287 175.606 176.870 0.039 0.000 1.169 97 L CA -1.247 53.617 54.840 0.040 0.000 0.836 97 L CB 0.446 42.521 42.059 0.027 0.000 1.112 97 L HN 0.358 nan 8.230 nan 0.000 0.465 98 P HA -0.153 nan 4.420 nan 0.000 0.216 98 P C 1.639 178.955 177.300 0.026 0.000 1.150 98 P CA 1.413 64.533 63.100 0.033 0.000 0.843 98 P CB 0.310 32.027 31.700 0.029 0.000 0.787 99 S N -1.204 114.509 115.700 0.022 0.000 2.383 99 S HA -0.068 4.402 4.470 -0.000 0.000 0.227 99 S C 1.046 175.655 174.600 0.015 0.000 1.026 99 S CA 0.332 58.542 58.200 0.017 0.000 0.981 99 S CB -1.675 61.532 63.200 0.013 0.000 0.818 99 S HN -0.089 nan 8.310 nan 0.000 0.472 100 V N 3.286 123.210 119.914 0.018 0.000 2.707 100 V HA 0.223 4.342 4.120 -0.000 0.000 0.291 100 V C 0.879 176.982 176.094 0.015 0.000 1.002 100 V CA 0.370 62.679 62.300 0.015 0.000 1.200 100 V CB -1.809 30.026 31.823 0.021 0.000 0.854 100 V HN 0.693 nan 8.190 nan 0.000 0.462 101 A N 4.760 127.584 122.820 0.007 0.000 2.256 101 A HA 0.978 5.297 4.320 -0.000 0.000 0.318 101 A C 0.750 178.336 177.584 0.003 0.000 1.103 101 A CA 0.247 52.289 52.037 0.008 0.000 0.860 101 A CB 1.132 20.135 19.000 0.005 0.000 1.182 101 A HN 2.114 nan 8.150 nan 0.000 0.501 102 G N -0.413 108.392 108.800 0.008 0.000 2.548 102 G HA2 0.068 4.028 3.960 -0.000 0.000 0.208 102 G HA3 0.068 4.028 3.960 -0.000 0.000 0.208 102 G C -0.321 174.593 174.900 0.024 0.000 1.308 102 G CA -0.003 45.101 45.100 0.006 0.000 0.924 102 G HN 1.057 nan 8.290 nan 0.000 0.540 103 R N -0.401 120.119 120.500 0.035 0.000 2.534 103 R HA 0.660 4.999 4.340 -0.000 0.000 0.301 103 R C -0.544 175.813 176.300 0.095 0.000 0.961 103 R CA -0.941 55.204 56.100 0.074 0.000 0.871 103 R CB 0.796 31.160 30.300 0.105 0.000 1.170 103 R HN 0.498 nan 8.270 nan 0.000 0.446 104 I N 3.532 124.167 120.570 0.108 0.000 2.474 104 I HA 0.449 4.618 4.170 -0.000 0.000 0.294 104 I C -0.369 175.861 176.117 0.190 0.000 1.005 104 I CA -0.769 60.612 61.300 0.135 0.000 1.113 104 I CB 1.684 39.744 38.000 0.100 0.000 1.289 104 I HN 0.590 nan 8.210 nan 0.000 0.436 105 K N 3.741 124.301 120.400 0.265 0.000 2.426 105 K HA 0.923 5.242 4.320 -0.000 0.000 0.251 105 K C -1.134 175.750 176.600 0.473 0.000 0.941 105 K CA -0.727 55.734 56.287 0.289 0.000 0.808 105 K CB 3.282 35.834 32.500 0.087 0.000 1.265 105 K HN 0.782 nan 8.250 nan 0.000 0.432 106 A N 0.774 123.894 122.820 0.500 0.000 2.609 106 A HA 0.867 5.186 4.320 -0.000 0.000 0.291 106 A C -1.292 176.457 177.584 0.275 0.000 1.096 106 A CA -0.703 51.582 52.037 0.414 0.000 0.684 106 A CB 0.995 20.143 19.000 0.247 0.000 1.282 106 A HN 1.043 nan 8.150 nan 0.000 0.412 107 C N -1.350 118.017 119.300 0.111 0.000 3.231 107 C HA 0.777 5.237 4.460 -0.000 0.000 0.343 107 C C -1.407 173.644 174.990 0.101 0.000 1.349 107 C CA -0.677 58.413 59.018 0.121 0.000 1.209 107 C CB 0.578 28.280 27.740 -0.064 0.000 1.475 107 C HN 1.086 nan 8.230 nan 0.000 0.460 108 V N 1.640 121.625 119.914 0.118 0.000 2.495 108 V HA 0.925 5.044 4.120 -0.000 0.000 0.298 108 V C 0.518 176.645 176.094 0.056 0.000 1.031 108 V CA 0.797 63.073 62.300 -0.040 0.000 0.871 108 V CB 1.021 32.654 31.823 -0.317 0.000 0.988 108 V HN 1.739 nan 8.190 nan 0.000 0.432 109 A N 3.833 126.733 122.820 0.132 0.000 2.581 109 A HA 0.748 5.068 4.320 -0.000 0.000 0.290 109 A C -0.803 176.889 177.584 0.179 0.000 1.119 109 A CA -0.826 51.308 52.037 0.163 0.000 0.670 109 A CB 1.137 20.180 19.000 0.071 0.000 1.280 109 A HN 0.699 nan 8.150 nan 0.000 0.425 110 E N 0.809 121.093 120.200 0.139 0.000 2.374 110 E HA 0.252 4.601 4.350 -0.000 0.000 0.260 110 E C -0.711 175.983 176.600 0.157 0.000 1.101 110 E CA -0.532 55.935 56.400 0.112 0.000 0.907 110 E CB 0.463 30.211 29.700 0.080 0.000 1.014 110 E HN 0.437 nan 8.360 nan 0.000 0.427 111 K N 1.775 122.253 120.400 0.130 0.000 2.504 111 K HA -0.124 4.196 4.320 -0.000 0.000 0.278 111 K C -0.169 176.514 176.600 0.138 0.000 1.025 111 K CA 0.678 57.065 56.287 0.166 0.000 1.093 111 K CB 0.193 32.745 32.500 0.087 0.000 0.873 111 K HN 0.255 nan 8.250 nan 0.000 0.483 112 Q N 1.501 121.409 119.800 0.180 0.000 2.266 112 Q HA 0.389 4.729 4.340 -0.000 0.000 0.261 112 Q C 0.350 176.382 176.000 0.053 0.000 0.985 112 Q CA -0.050 55.774 55.803 0.035 0.000 0.873 112 Q CB 1.843 30.482 28.738 -0.165 0.000 1.306 112 Q HN 0.655 nan 8.270 nan 0.000 0.447 113 A N 2.712 125.545 122.820 0.023 0.000 1.898 113 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 113 A C 0.418 178.022 177.584 0.033 0.000 1.181 113 A CA 1.237 53.291 52.037 0.029 0.000 0.620 113 A CB 0.053 19.063 19.000 0.017 0.000 0.819 113 A HN 0.569 nan 8.150 nan 0.000 0.442 114 Q N -1.821 117.987 119.800 0.012 0.000 2.339 114 Q HA 0.687 5.027 4.340 -0.000 0.000 0.268 114 Q C 0.572 176.568 176.000 -0.008 0.000 1.027 114 Q CA 0.300 56.115 55.803 0.019 0.000 0.759 114 Q CB 1.463 30.208 28.738 0.011 0.000 1.244 114 Q HN 0.298 nan 8.270 nan 0.000 0.464 115 A N 3.795 126.653 122.820 0.063 0.000 1.869 115 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 115 A C 1.565 179.165 177.584 0.027 0.000 1.203 115 A CA 1.945 54.031 52.037 0.083 0.000 0.638 115 A CB -0.507 18.664 19.000 0.285 0.000 0.831 115 A HN 0.863 nan 8.150 nan 0.000 0.450 116 E N -0.570 119.702 120.200 0.120 0.000 2.136 116 E HA -0.322 4.028 4.350 -0.000 0.000 0.208 116 E C 2.271 178.945 176.600 0.124 0.000 1.035 116 E CA 1.632 58.116 56.400 0.140 0.000 0.838 116 E CB -0.635 29.110 29.700 0.074 0.000 0.748 116 E HN 0.644 nan 8.360 nan 0.000 0.459 117 A N 1.127 123.954 122.820 0.013 0.000 2.076 117 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 117 A C 2.403 179.935 177.584 -0.086 0.000 1.160 117 A CA 1.813 53.836 52.037 -0.023 0.000 0.653 117 A CB -0.477 18.496 19.000 -0.045 0.000 0.801 117 A HN 0.305 nan 8.150 nan 0.000 0.455 118 A N -0.539 122.122 122.820 -0.265 0.000 1.917 118 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 118 A C 1.791 179.198 177.584 -0.295 0.000 1.182 118 A CA 1.663 53.420 52.037 -0.466 0.000 0.633 118 A CB -0.879 17.474 19.000 -1.079 0.000 0.819 118 A HN 0.534 nan 8.150 nan 0.000 0.448 119 F N -0.026 119.859 119.950 -0.109 0.000 2.546 119 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 119 F C 2.497 178.269 175.800 -0.046 0.000 1.120 119 F CA 1.373 59.343 58.000 -0.050 0.000 1.456 119 F CB -0.206 38.753 39.000 -0.069 0.000 1.088 119 F HN 0.338 nan 8.300 nan 0.000 0.572 120 Q N -0.512 119.338 119.800 0.084 0.000 2.402 120 Q HA 0.021 4.360 4.340 -0.000 0.000 0.206 120 Q C 1.883 177.891 176.000 0.013 0.000 0.919 120 Q CA 1.041 56.869 55.803 0.041 0.000 0.923 120 Q CB 0.430 29.180 28.738 0.020 0.000 1.048 120 Q HN 0.488 nan 8.270 nan 0.000 0.515 121 V N -4.502 115.407 119.914 -0.008 0.000 3.548 121 V HA 0.449 4.569 4.120 -0.000 0.000 0.279 121 V C 0.741 176.836 176.094 0.002 0.000 1.446 121 V CA -0.142 62.152 62.300 -0.010 0.000 1.023 121 V CB 0.063 31.873 31.823 -0.022 0.000 0.820 121 V HN 0.046 nan 8.190 nan 0.000 0.438 122 A N 1.056 123.875 122.820 -0.001 0.000 2.511 122 A HA 0.492 4.812 4.320 -0.000 0.000 0.242 122 A C 0.841 178.473 177.584 0.080 0.000 1.069 122 A CA 0.015 52.088 52.037 0.060 0.000 0.763 122 A CB 0.025 19.047 19.000 0.036 0.000 1.001 122 A HN 0.538 nan 8.150 nan 0.000 0.498 123 L N 0.932 122.231 121.223 0.128 0.000 2.627 123 L HA 0.299 4.639 4.340 -0.000 0.000 0.233 123 L C 0.880 177.707 176.870 -0.072 0.000 1.144 123 L CA 0.802 55.663 54.840 0.034 0.000 0.892 123 L CB -0.898 41.172 42.059 0.019 0.000 1.039 123 L HN 0.849 nan 8.230 nan 0.000 0.442 124 A N -0.613 122.161 122.820 -0.076 0.000 2.590 124 A HA 0.640 4.960 4.320 -0.000 0.000 0.296 124 A C -1.380 176.159 177.584 -0.076 0.000 1.050 124 A CA -0.437 51.454 52.037 -0.245 0.000 0.697 124 A CB 1.388 19.947 19.000 -0.734 0.000 1.277 124 A HN -0.205 nan 8.150 nan 0.000 0.411 125 V N 0.876 120.782 119.914 -0.013 0.000 2.623 125 V HA 0.708 4.828 4.120 -0.000 0.000 0.304 125 V C 0.424 176.587 176.094 0.114 0.000 1.054 125 V CA -0.192 62.178 62.300 0.117 0.000 0.882 125 V CB 1.738 33.685 31.823 0.207 0.000 1.002 125 V HN 1.827 nan 8.190 nan 0.000 0.424 126 A N 2.920 125.839 122.820 0.165 0.000 2.354 126 A HA 0.617 4.937 4.320 -0.000 0.000 0.281 126 A C -0.348 177.338 177.584 0.171 0.000 1.174 126 A CA 0.018 52.149 52.037 0.157 0.000 0.828 126 A CB 0.190 19.302 19.000 0.187 0.000 1.099 126 A HN 0.790 nan 8.150 nan 0.000 0.516 127 D N 2.184 122.660 120.400 0.127 0.000 2.549 127 D HA 0.229 4.869 4.640 -0.000 0.000 0.251 127 D C 1.205 177.561 176.300 0.093 0.000 1.153 127 D CA 0.215 54.283 54.000 0.112 0.000 0.861 127 D CB 1.651 42.499 40.800 0.080 0.000 1.207 127 D HN 0.417 nan 8.370 nan 0.000 0.543 128 S N 1.851 117.611 115.700 0.100 0.000 2.465 128 S HA -0.190 4.279 4.470 -0.000 0.000 0.241 128 S C 1.589 176.226 174.600 0.062 0.000 1.000 128 S CA 1.391 59.642 58.200 0.085 0.000 0.964 128 S CB -0.275 62.976 63.200 0.085 0.000 0.763 128 S HN 0.381 nan 8.310 nan 0.000 0.512 129 S N 0.348 116.081 115.700 0.055 0.000 2.528 129 S HA 0.230 4.700 4.470 -0.000 0.000 0.219 129 S C 0.723 175.341 174.600 0.030 0.000 0.985 129 S CA -0.439 57.784 58.200 0.039 0.000 0.914 129 S CB -0.112 63.108 63.200 0.033 0.000 0.776 129 S HN 0.279 nan 8.310 nan 0.000 0.526 130 K N 1.474 121.893 120.400 0.033 0.000 2.117 130 K HA 0.337 4.657 4.320 -0.000 0.000 0.240 130 K C 1.040 177.651 176.600 0.019 0.000 1.031 130 K CA -0.551 55.749 56.287 0.022 0.000 0.909 130 K CB 0.315 32.829 32.500 0.023 0.000 1.097 130 K HN 0.030 nan 8.250 nan 0.000 0.492 131 E N 0.370 120.575 120.200 0.008 0.000 2.072 131 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 131 E C 0.183 176.782 176.600 -0.001 0.000 0.985 131 E CA 0.963 57.364 56.400 0.001 0.000 0.801 131 E CB 0.165 29.860 29.700 -0.007 0.000 0.750 131 E HN 0.202 nan 8.360 nan 0.000 0.452 132 V N 2.036 121.949 119.914 -0.001 0.000 2.328 132 V HA 0.135 4.255 4.120 -0.000 0.000 0.278 132 V C 0.203 176.311 176.094 0.022 0.000 1.021 132 V CA -0.423 61.873 62.300 -0.006 0.000 0.838 132 V CB 1.746 33.556 31.823 -0.022 0.000 0.999 132 V HN -0.183 nan 8.190 nan 0.000 0.447 133 V N 5.030 124.971 119.914 0.046 0.000 2.096 133 V HA 0.703 4.822 4.120 -0.000 0.000 0.259 133 V C 0.603 176.780 176.094 0.139 0.000 1.420 133 V CA 0.324 62.681 62.300 0.095 0.000 1.336 133 V CB -0.249 31.647 31.823 0.121 0.000 1.394 133 V HN 0.995 nan 8.190 nan 0.000 0.494 134 A N 2.478 125.361 122.820 0.104 0.000 2.609 134 A HA 0.979 5.299 4.320 -0.000 0.000 0.291 134 A C -0.789 176.835 177.584 0.066 0.000 1.096 134 A CA -0.229 51.888 52.037 0.134 0.000 0.684 134 A CB 1.885 20.942 19.000 0.096 0.000 1.282 134 A HN 1.004 nan 8.150 nan 0.000 0.412 135 A N 0.566 123.425 122.820 0.065 0.000 2.375 135 A HA 0.650 4.970 4.320 -0.000 0.000 0.291 135 A C -0.769 176.715 177.584 -0.167 0.000 1.160 135 A CA -0.319 51.657 52.037 -0.101 0.000 0.747 135 A CB 0.692 19.651 19.000 -0.068 0.000 1.170 135 A HN 1.473 nan 8.150 nan 0.000 0.458 136 M N 3.397 122.854 119.600 -0.240 0.000 2.055 136 M HA 0.513 4.993 4.480 -0.000 0.000 0.347 136 M C -1.888 174.246 176.300 -0.277 0.000 1.123 136 M CA -0.556 54.657 55.300 -0.145 0.000 1.035 136 M CB -0.292 32.263 32.600 -0.076 0.000 1.484 136 M HN 0.490 nan 8.290 nan 0.000 0.428 137 Y N 4.255 124.575 120.300 0.033 0.000 2.600 137 Y HA 0.242 4.792 4.550 -0.000 0.000 0.351 137 Y C 1.573 177.445 175.900 -0.047 0.000 1.042 137 Y CA -0.072 58.007 58.100 -0.035 0.000 1.333 137 Y CB 0.079 38.525 38.460 -0.024 0.000 1.172 137 Y HN 0.717 nan 8.280 nan 0.000 0.517 138 T N 0.723 115.278 114.554 0.000 0.000 2.821 138 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 138 T C 0.832 175.523 174.700 -0.015 0.000 1.046 138 T CA 1.776 63.870 62.100 -0.010 0.000 1.139 138 T CB 0.024 68.868 68.868 -0.039 0.000 0.871 138 T HN 0.649 nan 8.240 nan 0.000 0.454 139 D N -0.776 119.597 120.400 -0.046 0.000 2.490 139 D HA 0.308 4.948 4.640 -0.000 0.000 0.246 139 D C 1.961 178.181 176.300 -0.134 0.000 1.196 139 D CA 0.302 54.267 54.000 -0.058 0.000 0.812 139 D CB 0.160 40.931 40.800 -0.048 0.000 1.191 139 D HN 0.269 nan 8.370 nan 0.000 0.531 140 A N 0.709 123.370 122.820 -0.265 0.000 2.009 140 A HA -0.182 4.138 4.320 -0.000 0.000 0.222 140 A C 1.335 178.452 177.584 -0.779 0.000 1.175 140 A CA 1.433 53.108 52.037 -0.603 0.000 0.651 140 A CB -0.690 17.765 19.000 -0.909 0.000 0.815 140 A HN 0.261 nan 8.150 nan 0.000 0.459 141 F N -1.957 118.021 119.950 0.046 0.000 2.772 141 F HA 0.295 4.821 4.527 -0.000 0.000 0.316 141 F C 0.699 176.527 175.800 0.046 0.000 1.114 141 F CA -0.727 57.289 58.000 0.027 0.000 1.191 141 F CB 0.311 39.312 39.000 0.002 0.000 1.065 141 F HN -0.016 nan 8.300 nan 0.000 0.534 142 R N 1.194 121.766 120.500 0.121 0.000 2.522 142 R HA 0.359 4.699 4.340 -0.000 0.000 0.284 142 R C 1.262 177.625 176.300 0.106 0.000 1.032 142 R CA 1.478 57.641 56.100 0.105 0.000 1.049 142 R CB 0.258 30.583 30.300 0.042 0.000 0.956 142 R HN 0.511 nan 8.270 nan 0.000 0.422 143 G N 2.276 111.151 108.800 0.125 0.000 2.308 143 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.221 143 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.221 143 G C 0.272 175.236 174.900 0.107 0.000 1.032 143 G CA 0.049 45.212 45.100 0.106 0.000 0.623 143 G HN 0.952 nan 8.290 nan 0.000 0.506 144 A N 0.161 123.058 122.820 0.128 0.000 2.307 144 A HA 0.720 5.040 4.320 -0.000 0.000 0.271 144 A C 0.961 178.603 177.584 0.097 0.000 1.188 144 A CA 1.772 53.876 52.037 0.111 0.000 0.810 144 A CB 0.003 19.089 19.000 0.143 0.000 1.123 144 A HN 2.026 nan 8.150 nan 0.000 0.509 145 T N -2.418 112.173 114.554 0.061 0.000 2.901 145 T HA 0.623 4.973 4.350 -0.000 0.000 0.293 145 T C -0.079 174.631 174.700 0.016 0.000 1.084 145 T CA -0.825 61.300 62.100 0.041 0.000 1.008 145 T CB 0.406 69.282 68.868 0.013 0.000 1.170 145 T HN 0.517 nan 8.240 nan 0.000 0.509 146 L N 1.210 122.430 121.223 -0.006 0.000 2.483 146 L HA 0.393 4.733 4.340 -0.000 0.000 0.277 146 L C 2.009 178.851 176.870 -0.047 0.000 1.248 146 L CA 1.047 55.870 54.840 -0.028 0.000 0.825 146 L CB -0.526 41.478 42.059 -0.092 0.000 1.096 146 L HN 1.247 nan 8.230 nan 0.000 0.512 147 G N 0.141 108.906 108.800 -0.058 0.000 2.579 147 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.222 147 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.222 147 G C 0.707 175.576 174.900 -0.051 0.000 1.201 147 G CA 0.445 45.507 45.100 -0.064 0.000 0.710 147 G HN 0.691 nan 8.290 nan 0.000 0.516 148 D N 1.018 121.395 120.400 -0.039 0.000 2.178 148 D HA 0.078 4.718 4.640 -0.000 0.000 0.202 148 D C 2.604 178.862 176.300 -0.069 0.000 0.974 148 D CA 1.000 54.979 54.000 -0.035 0.000 0.841 148 D CB -0.249 40.546 40.800 -0.009 0.000 0.953 148 D HN 0.500 nan 8.370 nan 0.000 0.478 149 L N 0.081 121.253 121.223 -0.085 0.000 2.261 149 L HA -0.126 4.214 4.340 -0.000 0.000 0.216 149 L C 2.031 178.842 176.870 -0.098 0.000 1.114 149 L CA 0.561 55.322 54.840 -0.132 0.000 0.777 149 L CB -0.381 41.638 42.059 -0.066 0.000 0.910 149 L HN 0.136 nan 8.230 nan 0.000 0.440 150 L N -0.286 120.894 121.223 -0.071 0.000 2.275 150 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 150 L C 1.735 178.568 176.870 -0.062 0.000 1.119 150 L CA 0.689 55.490 54.840 -0.065 0.000 0.790 150 L CB -0.390 41.630 42.059 -0.067 0.000 0.919 150 L HN 0.356 nan 8.230 nan 0.000 0.443 151 N N -0.318 118.346 118.700 -0.059 0.000 2.398 151 N HA 0.170 4.910 4.740 -0.000 0.000 0.188 151 N C 0.374 175.857 175.510 -0.045 0.000 1.122 151 N CA 0.343 53.368 53.050 -0.042 0.000 0.866 151 N CB 0.480 38.951 38.487 -0.025 0.000 0.970 151 N HN 0.270 nan 8.380 nan 0.000 0.462 152 L N 0.313 121.484 121.223 -0.086 0.000 2.416 152 L HA 0.370 4.710 4.340 -0.000 0.000 0.263 152 L C 0.388 177.192 176.870 -0.110 0.000 1.065 152 L CA -0.622 54.157 54.840 -0.102 0.000 0.798 152 L CB 0.971 42.890 42.059 -0.233 0.000 1.267 152 L HN -0.109 nan 8.230 nan 0.000 0.467 153 Q N 0.748 120.477 119.800 -0.118 0.000 2.456 153 Q HA 0.549 4.889 4.340 -0.000 0.000 0.284 153 Q C -1.376 174.438 176.000 -0.310 0.000 1.061 153 Q CA -0.711 54.933 55.803 -0.265 0.000 0.799 153 Q CB 3.328 31.792 28.738 -0.456 0.000 1.445 153 Q HN 0.464 nan 8.270 nan 0.000 0.411 154 I N 2.092 122.438 120.570 -0.373 0.000 2.354 154 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 154 I C -1.118 174.795 176.117 -0.340 0.000 1.007 154 I CA -0.590 60.568 61.300 -0.236 0.000 1.167 154 I CB 0.566 38.486 38.000 -0.133 0.000 1.320 154 I HN 0.438 nan 8.210 nan 0.000 0.458 155 Y N 6.500 126.775 120.300 -0.042 0.000 2.313 155 Y HA 0.469 5.019 4.550 -0.001 0.000 0.332 155 Y C -0.198 175.804 175.900 0.169 0.000 1.071 155 Y CA -0.648 57.470 58.100 0.029 0.000 1.169 155 Y CB 1.244 39.654 38.460 -0.083 0.000 1.192 155 Y HN 0.370 nan 8.280 nan 0.000 0.487 156 L N 5.623 127.056 121.223 0.349 0.000 2.372 156 L HA 0.443 4.783 4.340 -0.000 0.000 0.274 156 L C -1.685 175.408 176.870 0.372 0.000 0.988 156 L CA -1.138 53.907 54.840 0.341 0.000 0.833 156 L CB 0.763 42.916 42.059 0.158 0.000 1.236 156 L HN 0.600 nan 8.230 nan 0.000 0.410 157 Y N 4.591 125.035 120.300 0.240 0.000 2.487 157 Y HA 0.868 5.417 4.550 -0.001 0.000 0.337 157 Y C -0.835 175.076 175.900 0.017 0.000 1.076 157 Y CA -0.441 57.698 58.100 0.065 0.000 1.115 157 Y CB 1.926 40.287 38.460 -0.166 0.000 1.235 157 Y HN 0.811 nan 8.280 nan 0.000 0.468 158 A N 2.310 124.580 122.820 -0.918 0.000 2.455 158 A HA 0.434 4.754 4.320 -0.000 0.000 0.300 158 A C 0.126 177.137 177.584 -0.955 0.000 1.040 158 A CA -0.172 51.476 52.037 -0.648 0.000 0.697 158 A CB 0.953 19.782 19.000 -0.286 0.000 1.265 158 A HN 1.042 nan 8.150 nan 0.000 0.407 159 S N 0.988 116.405 115.700 -0.472 0.000 2.489 159 S HA 0.108 4.577 4.470 -0.000 0.000 0.228 159 S C 0.377 174.884 174.600 -0.155 0.000 0.995 159 S CA 0.907 58.968 58.200 -0.232 0.000 0.934 159 S CB -0.175 63.046 63.200 0.034 0.000 0.771 159 S HN 0.736 nan 8.310 nan 0.000 0.522 160 E N 0.040 120.150 120.200 -0.149 0.000 2.433 160 E HA 0.668 5.017 4.350 -0.000 0.000 0.273 160 E C -1.121 175.422 176.600 -0.096 0.000 0.950 160 E CA -1.152 55.193 56.400 -0.092 0.000 0.796 160 E CB 1.832 31.501 29.700 -0.050 0.000 1.330 160 E HN 0.233 nan 8.360 nan 0.000 0.455 161 A N 0.951 123.732 122.820 -0.065 0.000 2.511 161 A HA 0.340 4.660 4.320 -0.000 0.000 0.242 161 A C -0.324 177.233 177.584 -0.046 0.000 1.069 161 A CA 0.016 52.021 52.037 -0.054 0.000 0.763 161 A CB 0.078 19.057 19.000 -0.036 0.000 1.001 161 A HN 0.242 nan 8.150 nan 0.000 0.498 162 V N 5.707 125.594 119.914 -0.044 0.000 2.569 162 V HA 0.320 4.439 4.120 -0.000 0.000 0.301 162 V C -2.294 173.787 176.094 -0.022 0.000 1.044 162 V CA -1.365 60.917 62.300 -0.031 0.000 0.874 162 V CB 1.855 33.657 31.823 -0.035 0.000 1.002 162 V HN 0.825 nan 8.190 nan 0.000 0.424 163 P HA 0.154 nan 4.420 nan 0.000 0.270 163 P C -0.287 177.006 177.300 -0.011 0.000 1.221 163 P CA 0.157 63.250 63.100 -0.011 0.000 0.788 163 P CB 0.488 32.184 31.700 -0.007 0.000 0.904 164 A N 1.822 124.635 122.820 -0.010 0.000 2.332 164 A HA 0.299 4.619 4.320 -0.000 0.000 0.258 164 A C 0.653 178.230 177.584 -0.011 0.000 1.087 164 A CA -0.082 51.948 52.037 -0.012 0.000 0.802 164 A CB -0.174 18.819 19.000 -0.011 0.000 1.042 164 A HN 0.617 nan 8.150 nan 0.000 0.489 165 K N -1.402 118.989 120.400 -0.015 0.000 3.529 165 K HA -0.259 4.061 4.320 -0.000 0.000 0.313 165 K C 1.062 177.655 176.600 -0.012 0.000 1.316 165 K CA 1.555 57.833 56.287 -0.016 0.000 0.988 165 K CB -2.393 30.100 32.500 -0.012 0.000 1.252 165 K HN 1.248 nan 8.250 nan 0.000 0.438 166 A N 0.515 123.330 122.820 -0.008 0.000 2.167 166 A HA 0.224 4.544 4.320 -0.000 0.000 0.214 166 A C 0.742 178.327 177.584 0.003 0.000 1.151 166 A CA 0.904 52.941 52.037 -0.000 0.000 0.735 166 A CB 0.481 19.481 19.000 -0.000 0.000 0.802 166 A HN 0.043 nan 8.150 nan 0.000 0.467 167 V N 0.470 120.379 119.914 -0.009 0.000 2.569 167 V HA 0.336 4.456 4.120 -0.000 0.000 0.301 167 V C -0.930 175.133 176.094 -0.053 0.000 1.044 167 V CA -0.610 61.684 62.300 -0.010 0.000 0.874 167 V CB 1.912 33.736 31.823 0.002 0.000 1.002 167 V HN 0.005 nan 8.190 nan 0.000 0.424 168 V N 5.618 125.480 119.914 -0.086 0.000 2.398 168 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 168 V C -0.106 175.790 176.094 -0.329 0.000 1.026 168 V CA -0.639 61.529 62.300 -0.221 0.000 0.868 168 V CB 1.902 33.559 31.823 -0.276 0.000 0.982 168 V HN 0.588 nan 8.190 nan 0.000 0.443 169 V N 5.428 125.135 119.914 -0.345 0.000 2.333 169 V HA 0.340 4.460 4.120 -0.000 0.000 0.274 169 V C 0.055 175.830 176.094 -0.531 0.000 1.028 169 V CA -0.608 61.497 62.300 -0.326 0.000 0.851 169 V CB 0.470 32.189 31.823 -0.173 0.000 1.000 169 V HN 0.776 nan 8.190 nan 0.000 0.456 170 H N 4.877 123.586 119.070 -0.600 0.000 2.580 170 H HA 0.485 5.041 4.556 -0.000 0.000 0.322 170 H C -0.692 174.295 175.328 -0.569 0.000 1.082 170 H CA -0.488 55.097 56.048 -0.771 0.000 1.383 170 H CB 2.242 31.009 29.762 -1.658 0.000 1.450 170 H HN 0.359 nan 8.280 nan 0.000 0.505 171 L N 3.133 124.081 121.223 -0.457 0.000 2.385 171 L HA 0.278 4.618 4.340 -0.000 0.000 0.273 171 L C -0.541 176.009 176.870 -0.533 0.000 0.990 171 L CA -0.327 54.197 54.840 -0.526 0.000 0.821 171 L CB 1.736 43.285 42.059 -0.849 0.000 1.279 171 L HN 0.611 nan 8.230 nan 0.000 0.412 172 E N 4.216 124.265 120.200 -0.251 0.000 2.216 172 E HA 0.507 4.857 4.350 -0.000 0.000 0.260 172 E C -1.437 175.121 176.600 -0.071 0.000 0.880 172 E CA -0.633 55.694 56.400 -0.122 0.000 0.765 172 E CB 2.378 32.117 29.700 0.066 0.000 1.174 172 E HN 0.299 nan 8.360 nan 0.000 0.417 173 V N 2.907 122.793 119.914 -0.047 0.000 2.384 173 V HA 0.195 4.315 4.120 -0.000 0.000 0.287 173 V C 0.054 176.223 176.094 0.126 0.000 1.020 173 V CA -0.734 61.620 62.300 0.090 0.000 0.850 173 V CB 1.508 33.448 31.823 0.194 0.000 0.987 173 V HN 0.661 nan 8.190 nan 0.000 0.436 174 E N 5.327 125.590 120.200 0.105 0.000 2.194 174 E HA 0.489 4.838 4.350 -0.000 0.000 0.284 174 E C -0.845 175.876 176.600 0.202 0.000 1.035 174 E CA -0.373 56.061 56.400 0.058 0.000 0.836 174 E CB 0.682 30.403 29.700 0.035 0.000 1.070 174 E HN 0.975 nan 8.360 nan 0.000 0.401 175 H N 0.229 119.493 119.070 0.324 0.000 2.990 175 H HA 0.386 4.942 4.556 -0.000 0.000 0.343 175 H C -1.049 174.349 175.328 0.117 0.000 1.270 175 H CA -1.007 55.233 56.048 0.319 0.000 1.118 175 H CB 0.263 30.119 29.762 0.157 0.000 1.861 175 H HN 0.157 nan 8.280 nan 0.000 0.544 176 V N 1.604 121.479 119.914 -0.065 0.000 2.673 176 V HA 0.018 4.138 4.120 -0.000 0.000 0.303 176 V C 1.084 177.152 176.094 -0.043 0.000 1.046 176 V CA 0.022 62.019 62.300 -0.505 0.000 1.126 176 V CB 0.071 31.625 31.823 -0.447 0.000 0.934 176 V HN 0.710 nan 8.190 nan 0.000 0.487 177 R N 6.853 127.268 120.500 -0.141 0.000 2.484 177 R HA 0.144 4.483 4.340 -0.000 0.000 0.293 177 R C -2.047 174.179 176.300 -0.122 0.000 1.023 177 R CA -1.129 54.937 56.100 -0.058 0.000 1.037 177 R CB 0.490 30.735 30.300 -0.092 0.000 0.951 177 R HN 0.571 nan 8.270 nan 0.000 0.418 178 P HA 0.011 nan 4.420 nan 0.000 0.271 178 P C -0.839 176.215 177.300 -0.410 0.000 1.218 178 P CA -0.168 62.821 63.100 -0.185 0.000 0.780 178 P CB 0.945 32.581 31.700 -0.108 0.000 0.901 179 T N 0.158 114.493 114.554 -0.365 0.000 2.909 179 T HA 0.610 4.959 4.350 -0.000 0.000 0.286 179 T C 0.041 174.511 174.700 -0.384 0.000 1.002 179 T CA -0.530 61.272 62.100 -0.497 0.000 1.074 179 T CB 0.184 68.916 68.868 -0.226 0.000 0.984 179 T HN 0.247 nan 8.240 nan 0.000 0.495 180 F N -0.651 119.290 119.950 -0.015 0.000 2.492 180 F HA 0.569 5.096 4.527 -0.001 0.000 0.327 180 F C 0.200 175.979 175.800 -0.035 0.000 1.079 180 F CA -2.310 55.675 58.000 -0.025 0.000 0.967 180 F CB 0.108 39.087 39.000 -0.035 0.000 1.169 180 F HN 0.390 nan 8.300 nan 0.000 0.472 181 D N 1.286 121.800 120.400 0.190 0.000 2.493 181 D HA -0.001 4.638 4.640 -0.000 0.000 0.240 181 D C 0.065 176.357 176.300 -0.014 0.000 1.142 181 D CA 0.738 54.792 54.000 0.090 0.000 0.872 181 D CB 0.703 41.529 40.800 0.043 0.000 1.173 181 D HN 0.567 nan 8.370 nan 0.000 0.467 182 D N 2.188 122.536 120.400 -0.087 0.000 2.469 182 D HA 0.083 4.723 4.640 -0.000 0.000 0.213 182 D C -0.397 175.475 176.300 -0.712 0.000 1.135 182 D CA 0.046 53.801 54.000 -0.407 0.000 0.834 182 D CB 0.412 40.891 40.800 -0.534 0.000 1.009 182 D HN 0.247 nan 8.370 nan 0.000 0.507 183 F N -0.218 119.672 119.950 -0.099 0.000 2.565 183 F HA 0.400 4.927 4.527 -0.000 0.000 0.313 183 F C 0.296 176.043 175.800 -0.088 0.000 1.091 183 F CA -1.132 56.831 58.000 -0.063 0.000 0.915 183 F CB 1.284 40.299 39.000 0.024 0.000 1.208 183 F HN -0.322 nan 8.300 nan 0.000 0.453 184 F N 0.398 120.481 119.950 0.222 0.000 2.390 184 F HA 0.308 4.834 4.527 -0.000 0.000 0.307 184 F C 1.126 177.008 175.800 0.137 0.000 1.227 184 F CA -0.127 57.957 58.000 0.141 0.000 1.179 184 F CB 0.618 39.690 39.000 0.120 0.000 1.280 184 F HN 0.299 nan 8.300 nan 0.000 0.548 185 T N 3.318 118.073 114.554 0.334 0.000 2.919 185 T HA 0.116 4.465 4.350 -0.000 0.000 0.302 185 T C -2.155 172.643 174.700 0.162 0.000 1.031 185 T CA -0.845 61.364 62.100 0.182 0.000 1.127 185 T CB 0.431 69.371 68.868 0.120 0.000 0.952 185 T HN 0.254 nan 8.240 nan 0.000 0.540 186 P HA 0.106 nan 4.420 nan 0.000 0.241 186 P C 1.061 178.386 177.300 0.042 0.000 1.760 186 P CA -0.177 62.975 63.100 0.088 0.000 1.081 186 P CB -0.238 31.492 31.700 0.051 0.000 1.975 187 V N 0.181 120.105 119.914 0.016 0.000 2.273 187 V HA -0.068 4.052 4.120 -0.000 0.000 0.242 187 V C 0.949 176.954 176.094 -0.149 0.000 1.035 187 V CA 0.664 62.899 62.300 -0.108 0.000 1.013 187 V CB -2.049 29.632 31.823 -0.236 0.000 0.652 187 V HN 0.066 nan 8.190 nan 0.000 0.452 188 Y N 3.442 123.738 120.300 -0.007 0.000 2.781 188 Y HA 0.226 4.776 4.550 -0.000 0.000 0.365 188 Y C 1.295 177.194 175.900 -0.002 0.000 1.291 188 Y CA -0.097 57.996 58.100 -0.011 0.000 1.772 188 Y CB -1.084 37.363 38.460 -0.021 0.000 1.361 188 Y HN 0.329 nan 8.280 nan 0.000 0.484 189 R N 0.000 120.550 120.500 0.083 0.000 2.786 189 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 189 R CA 0.000 56.136 56.100 0.060 0.000 0.921 189 R CB 0.000 30.340 30.300 0.066 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535