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_G 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 -0.014 0.000 1.274 36 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 36 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 37 A N 0.586 123.399 122.820 -0.013 0.000 2.390 37 A HA 0.653 4.973 4.320 0.000 0.000 0.232 37 A C 0.927 178.503 177.584 -0.013 0.000 1.233 37 A CA 0.985 53.016 52.037 -0.012 0.000 0.907 37 A CB 0.007 19.002 19.000 -0.009 0.000 0.967 37 A HN 2.361 nan 8.150 nan 0.000 0.512 38 G N -1.754 107.037 108.800 -0.015 0.000 2.718 38 G HA2 0.415 4.375 3.960 0.000 0.000 0.295 38 G HA3 0.415 4.375 3.960 0.000 0.000 0.295 38 G C -0.324 174.564 174.900 -0.021 0.000 1.421 38 G CA -0.193 44.897 45.100 -0.017 0.000 0.902 38 G HN -0.155 nan 8.290 nan 0.000 0.501 39 Q N 0.326 120.113 119.800 -0.022 0.000 2.387 39 Q HA 0.093 4.433 4.340 0.000 0.000 0.211 39 Q C 1.339 177.321 176.000 -0.031 0.000 0.952 39 Q CA 0.490 56.276 55.803 -0.027 0.000 0.957 39 Q CB 0.269 28.991 28.738 -0.027 0.000 1.002 39 Q HN 0.679 nan 8.270 nan 0.000 0.502 40 G N 0.053 108.837 108.800 -0.027 0.000 4.222 40 G HA2 0.226 4.186 3.960 0.000 0.000 0.301 40 G HA3 0.226 4.186 3.960 0.000 0.000 0.301 40 G C -0.252 174.632 174.900 -0.027 0.000 1.171 40 G CA -0.270 44.813 45.100 -0.028 0.000 0.937 40 G HN -0.026 nan 8.290 nan 0.000 0.557 41 K N 0.429 120.811 120.400 -0.029 0.000 2.443 41 K HA 0.651 4.971 4.320 0.000 0.000 0.252 41 K C -0.292 176.288 176.600 -0.033 0.000 0.933 41 K CA -0.659 55.612 56.287 -0.027 0.000 0.792 41 K CB 2.693 35.180 32.500 -0.022 0.000 1.185 41 K HN 0.145 nan 8.250 nan 0.000 0.425 42 A N 2.186 124.986 122.820 -0.033 0.000 2.287 42 A HA 0.406 4.726 4.320 0.000 0.000 0.273 42 A C -0.258 177.308 177.584 -0.031 0.000 1.091 42 A CA -0.539 51.475 52.037 -0.039 0.000 0.817 42 A CB 0.236 19.212 19.000 -0.039 0.000 1.069 42 A HN 0.756 nan 8.150 nan 0.000 0.492 43 I N 0.262 120.811 120.570 -0.034 0.000 2.452 43 I HA 0.287 4.457 4.170 0.000 0.000 0.287 43 I C 0.305 176.411 176.117 -0.018 0.000 1.079 43 I CA 0.105 61.389 61.300 -0.027 0.000 1.387 43 I CB 0.169 38.151 38.000 -0.029 0.000 1.404 43 I HN 0.565 nan 8.210 nan 0.000 0.522 44 K N 6.555 126.946 120.400 -0.015 0.000 2.172 44 K HA 0.696 5.016 4.320 0.000 0.000 0.276 44 K C -0.299 176.296 176.600 -0.010 0.000 1.013 44 K CA -0.637 55.645 56.287 -0.007 0.000 0.913 44 K CB 1.018 33.516 32.500 -0.004 0.000 1.055 44 K HN 0.848 nan 8.250 nan 0.000 0.461 45 A N 4.779 127.599 122.820 0.001 0.000 2.445 45 A HA 0.196 4.516 4.320 0.000 0.000 0.242 45 A C 0.547 178.131 177.584 0.000 0.000 1.075 45 A CA -0.498 51.538 52.037 -0.001 0.000 0.777 45 A CB -0.254 18.765 19.000 0.031 0.000 1.013 45 A HN 0.851 nan 8.150 nan 0.000 0.493 46 I N -0.201 120.341 120.570 -0.047 0.000 3.004 46 I HA 0.494 4.664 4.170 0.000 0.000 0.287 46 I C 0.758 176.925 176.117 0.083 0.000 1.144 46 I CA -0.544 60.735 61.300 -0.036 0.000 1.353 46 I CB 0.504 38.409 38.000 -0.158 0.000 1.417 46 I HN 0.732 nan 8.210 nan 0.000 0.602 47 A N 3.512 126.387 122.820 0.093 0.000 2.566 47 A HA 0.374 4.694 4.320 0.000 0.000 0.245 47 A C 1.361 179.091 177.584 0.243 0.000 1.056 47 A CA 0.623 52.739 52.037 0.132 0.000 0.757 47 A CB -0.941 18.113 19.000 0.091 0.000 0.979 47 A HN 1.812 nan 8.150 nan 0.000 0.508 48 G N 0.956 109.864 108.800 0.180 0.000 2.241 48 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 48 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 48 G C 0.043 174.973 174.900 0.050 0.000 0.998 48 G CA 0.666 45.834 45.100 0.114 0.000 0.621 48 G HN 0.852 nan 8.290 nan 0.000 0.519 49 Y N 1.305 121.613 120.300 0.013 0.000 2.534 49 Y HA 0.715 5.265 4.550 0.000 0.000 0.329 49 Y C 0.817 176.692 175.900 -0.043 0.000 1.154 49 Y CA -0.550 57.543 58.100 -0.011 0.000 1.192 49 Y CB 2.059 40.511 38.460 -0.014 0.000 1.275 49 Y HN 0.556 nan 8.280 nan 0.000 0.491 50 S N 0.137 115.853 115.700 0.026 0.000 2.651 50 S HA 0.778 5.248 4.470 0.000 0.000 0.279 50 S C -1.378 173.115 174.600 -0.178 0.000 1.148 50 S CA -0.927 57.248 58.200 -0.042 0.000 0.837 50 S CB 1.507 64.697 63.200 -0.016 0.000 1.138 50 S HN 0.466 nan 8.310 nan 0.000 0.478 51 I N 1.862 122.384 120.570 -0.080 0.000 2.389 51 I HA 0.379 4.549 4.170 0.000 0.000 0.288 51 I C -0.405 175.740 176.117 0.045 0.000 0.999 51 I CA -0.426 60.844 61.300 -0.050 0.000 1.129 51 I CB 1.974 39.985 38.000 0.019 0.000 1.288 51 I HN 0.575 nan 8.210 nan 0.000 0.444 52 S N 6.405 122.185 115.700 0.132 0.000 2.480 52 S HA 0.493 4.963 4.470 0.000 0.000 0.286 52 S C -0.453 174.348 174.600 0.336 0.000 1.180 52 S CA -0.806 57.596 58.200 0.337 0.000 1.075 52 S CB 0.999 64.553 63.200 0.590 0.000 0.996 52 S HN 0.438 nan 8.310 nan 0.000 0.487 53 K N 2.068 122.667 120.400 0.331 0.000 2.378 53 K HA 0.671 4.991 4.320 0.000 0.000 0.252 53 K C -1.112 175.726 176.600 0.396 0.000 0.931 53 K CA -0.811 55.615 56.287 0.232 0.000 0.794 53 K CB 2.007 34.616 32.500 0.182 0.000 1.181 53 K HN 0.762 nan 8.250 nan 0.000 0.425 54 W N 0.923 122.261 121.300 0.064 0.000 3.005 54 W HA 0.393 5.053 4.660 0.000 0.000 0.343 54 W C -1.394 175.095 176.519 -0.050 0.000 1.243 54 W CA -0.793 56.563 57.345 0.019 0.000 1.186 54 W CB 0.572 30.036 29.460 0.006 0.000 1.453 54 W HN 0.639 nan 8.180 nan 0.000 0.575 55 E N 1.477 121.783 120.200 0.177 0.000 2.404 55 E HA 0.882 5.232 4.350 0.000 0.000 0.264 55 E C -1.369 175.233 176.600 0.005 0.000 0.946 55 E CA -1.595 54.733 56.400 -0.120 0.000 0.806 55 E CB 2.229 31.720 29.700 -0.347 0.000 1.334 55 E HN 0.950 nan 8.360 nan 0.000 0.429 56 A N 0.668 123.409 122.820 -0.132 0.000 2.465 56 A HA 0.475 4.795 4.320 0.000 0.000 0.292 56 A C -0.949 176.566 177.584 -0.114 0.000 1.041 56 A CA -0.662 51.336 52.037 -0.065 0.000 0.718 56 A CB 1.983 20.968 19.000 -0.026 0.000 1.266 56 A HN 0.382 nan 8.150 nan 0.000 0.403 57 S N 0.922 116.575 115.700 -0.077 0.000 2.584 57 S HA 0.595 5.065 4.470 0.000 0.000 0.273 57 S C 0.907 175.475 174.600 -0.054 0.000 1.311 57 S CA 0.299 58.455 58.200 -0.072 0.000 1.034 57 S CB 0.463 63.633 63.200 -0.050 0.000 0.939 57 S HN 1.708 nan 8.310 nan 0.000 0.513 58 S N 3.350 119.021 115.700 -0.047 0.000 2.624 58 S HA 0.405 4.875 4.470 0.000 0.000 0.263 58 S C -0.688 173.898 174.600 -0.023 0.000 1.287 58 S CA -0.648 57.533 58.200 -0.031 0.000 0.990 58 S CB 0.476 63.663 63.200 -0.021 0.000 0.950 58 S HN 0.703 nan 8.310 nan 0.000 0.561 59 D N 0.549 120.939 120.400 -0.017 0.000 2.269 59 D HA 0.536 5.176 4.640 0.000 0.000 0.244 59 D C 0.204 176.497 176.300 -0.011 0.000 0.992 59 D CA -0.316 53.676 54.000 -0.014 0.000 0.894 59 D CB 1.723 42.515 40.800 -0.012 0.000 1.248 59 D HN 0.873 nan 8.370 nan 0.000 0.468 60 A N 1.299 124.113 122.820 -0.011 0.000 2.586 60 A HA 0.204 4.524 4.320 0.000 0.000 0.231 60 A C 0.112 177.687 177.584 -0.014 0.000 1.055 60 A CA 0.418 52.447 52.037 -0.013 0.000 0.756 60 A CB 0.050 19.043 19.000 -0.011 0.000 0.988 60 A HN 0.619 nan 8.150 nan 0.000 0.509 61 I N 1.536 122.092 120.570 -0.023 0.000 2.571 61 I HA 0.450 4.621 4.170 0.000 0.000 0.289 61 I C 0.267 176.353 176.117 -0.051 0.000 1.115 61 I CA -0.343 60.937 61.300 -0.032 0.000 1.045 61 I CB 2.100 40.078 38.000 -0.036 0.000 1.238 61 I HN 0.875 nan 8.210 nan 0.000 0.424 62 T N 4.104 118.629 114.554 -0.049 0.000 2.904 62 T HA 0.665 5.015 4.350 0.000 0.000 0.290 62 T C 0.584 175.228 174.700 -0.094 0.000 1.018 62 T CA -0.354 61.714 62.100 -0.055 0.000 1.075 62 T CB 1.402 70.252 68.868 -0.031 0.000 0.986 62 T HN 0.860 nan 8.240 nan 0.000 0.523 63 A N 2.815 125.581 122.820 -0.089 0.000 2.603 63 A HA 0.251 4.572 4.320 0.000 0.000 0.235 63 A C 1.320 178.825 177.584 -0.132 0.000 1.035 63 A CA -0.004 51.962 52.037 -0.119 0.000 0.755 63 A CB -0.495 18.465 19.000 -0.067 0.000 0.954 63 A HN 0.996 nan 8.150 nan 0.000 0.511 64 K N -1.524 118.732 120.400 -0.239 0.000 3.495 64 K HA -0.257 4.063 4.320 0.000 0.000 0.315 64 K C 0.551 177.110 176.600 -0.069 0.000 1.301 64 K CA 1.543 57.744 56.287 -0.143 0.000 0.985 64 K CB -2.797 29.728 32.500 0.041 0.000 1.244 64 K HN 1.603 nan 8.250 nan 0.000 0.433 65 A N 0.875 123.615 122.820 -0.135 0.000 2.296 65 A HA 0.543 4.863 4.320 0.000 0.000 0.264 65 A C 0.234 177.847 177.584 0.049 0.000 1.097 65 A CA 0.371 52.401 52.037 -0.012 0.000 0.811 65 A CB 0.540 19.529 19.000 -0.019 0.000 1.072 65 A HN 0.158 nan 8.150 nan 0.000 0.495 66 T N 2.414 117.062 114.554 0.157 0.000 3.038 66 T HA 0.277 4.627 4.350 0.000 0.000 0.344 66 T C -0.605 174.232 174.700 0.229 0.000 1.054 66 T CA -0.585 61.679 62.100 0.274 0.000 1.092 66 T CB 0.093 69.197 68.868 0.394 0.000 1.031 66 T HN 0.648 nan 8.240 nan 0.000 0.482 67 N N 1.866 120.665 118.700 0.165 0.000 2.399 67 N HA 0.579 5.319 4.740 0.000 0.000 0.250 67 N C -0.054 175.515 175.510 0.098 0.000 1.272 67 N CA -0.537 52.575 53.050 0.104 0.000 0.928 67 N CB 0.532 39.049 38.487 0.051 0.000 1.158 67 N HN 0.727 nan 8.380 nan 0.000 0.463 68 A N 1.235 124.052 122.820 -0.005 0.000 3.127 68 A HA 0.280 4.600 4.320 0.000 0.000 0.319 68 A C 0.189 177.643 177.584 -0.217 0.000 1.104 68 A CA -0.721 51.192 52.037 -0.206 0.000 0.802 68 A CB -0.324 18.555 19.000 -0.201 0.000 1.193 68 A HN 0.622 nan 8.150 nan 0.000 0.479 69 M N 0.521 120.016 119.600 -0.175 0.000 2.198 69 M HA 0.565 5.045 4.480 0.000 0.000 0.315 69 M C 0.166 176.364 176.300 -0.171 0.000 1.134 69 M CA 0.104 55.325 55.300 -0.132 0.000 1.171 69 M CB 0.302 32.850 32.600 -0.087 0.000 1.413 69 M HN 0.519 nan 8.290 nan 0.000 0.467 70 S N 0.579 116.210 115.700 -0.114 0.000 2.607 70 S HA 0.733 5.203 4.470 0.000 0.000 0.303 70 S C -0.444 174.123 174.600 -0.055 0.000 1.086 70 S CA -0.996 57.140 58.200 -0.107 0.000 0.995 70 S CB 1.379 64.525 63.200 -0.090 0.000 1.084 70 S HN 0.547 nan 8.310 nan 0.000 0.507 71 I N 2.029 122.573 120.570 -0.043 0.000 2.496 71 I HA 0.261 4.431 4.170 0.000 0.000 0.285 71 I C 0.302 176.433 176.117 0.023 0.000 1.080 71 I CA 0.655 61.979 61.300 0.041 0.000 1.404 71 I CB 0.661 38.681 38.000 0.033 0.000 1.403 71 I HN 0.697 nan 8.210 nan 0.000 0.539 72 T N 7.234 121.817 114.554 0.049 0.000 2.892 72 T HA 0.475 4.825 4.350 0.000 0.000 0.311 72 T C -0.148 174.352 174.700 -0.334 0.000 1.033 72 T CA -0.637 61.400 62.100 -0.105 0.000 0.991 72 T CB 0.499 69.307 68.868 -0.100 0.000 0.981 72 T HN 0.078 nan 8.240 nan 0.000 0.457 73 L N 4.607 125.605 121.223 -0.375 0.000 2.483 73 L HA 0.299 4.639 4.340 0.000 0.000 0.275 73 L C -1.940 174.531 176.870 -0.664 0.000 1.220 73 L CA -1.309 53.139 54.840 -0.652 0.000 0.833 73 L CB -0.495 41.325 42.059 -0.399 0.000 1.102 73 L HN 0.369 nan 8.230 nan 0.000 0.490 74 P HA 0.059 nan 4.420 nan 0.000 0.275 74 P C 0.626 177.778 177.300 -0.246 0.000 1.228 74 P CA -0.255 62.568 63.100 -0.463 0.000 0.786 74 P CB 0.452 31.915 31.700 -0.396 0.000 0.927 75 H N 2.899 121.847 119.070 -0.204 0.000 2.297 75 H HA -0.244 4.313 4.556 0.000 0.000 0.289 75 H C 0.959 176.212 175.328 -0.124 0.000 1.105 75 H CA 2.469 58.432 56.048 -0.142 0.000 1.219 75 H CB -0.090 29.613 29.762 -0.099 0.000 1.351 75 H HN 0.452 nan 8.280 nan 0.000 0.481 76 E N 0.367 120.618 120.200 0.085 0.000 2.273 76 E HA -0.118 4.232 4.350 0.000 0.000 0.198 76 E C 2.235 178.798 176.600 -0.062 0.000 1.002 76 E CA 0.848 57.274 56.400 0.044 0.000 0.828 76 E CB -0.223 29.499 29.700 0.037 0.000 0.747 76 E HN 0.511 nan 8.360 nan 0.000 0.491 77 L N -0.232 120.907 121.223 -0.141 0.000 2.640 77 L HA 0.161 4.501 4.340 0.000 0.000 0.230 77 L C 1.342 178.084 176.870 -0.213 0.000 1.123 77 L CA 0.029 54.754 54.840 -0.191 0.000 0.900 77 L CB 0.293 42.210 42.059 -0.238 0.000 1.146 77 L HN -0.011 nan 8.230 nan 0.000 0.484 78 S N -0.286 115.266 115.700 -0.246 0.000 2.515 78 S HA -0.040 4.431 4.470 0.000 0.000 0.231 78 S C 1.187 175.664 174.600 -0.204 0.000 0.987 78 S CA 0.328 58.373 58.200 -0.258 0.000 0.936 78 S CB -0.184 62.796 63.200 -0.366 0.000 0.766 78 S HN 0.576 nan 8.310 nan 0.000 0.528 79 S N 1.388 116.986 115.700 -0.171 0.000 2.576 79 S HA 0.173 4.643 4.470 0.000 0.000 0.272 79 S C 0.877 175.412 174.600 -0.108 0.000 1.352 79 S CA -0.428 57.698 58.200 -0.122 0.000 1.021 79 S CB 0.660 63.806 63.200 -0.090 0.000 0.887 79 S HN 0.083 nan 8.310 nan 0.000 0.542 80 E N 0.984 121.133 120.200 -0.085 0.000 2.106 80 E HA -0.060 4.290 4.350 0.000 0.000 0.192 80 E C 1.868 178.424 176.600 -0.074 0.000 0.984 80 E CA 1.267 57.622 56.400 -0.074 0.000 0.806 80 E CB -0.281 29.384 29.700 -0.058 0.000 0.750 80 E HN 0.757 nan 8.360 nan 0.000 0.458 81 K N 0.599 120.956 120.400 -0.071 0.000 2.063 81 K HA -0.113 4.207 4.320 0.000 0.000 0.208 81 K C 1.482 178.026 176.600 -0.094 0.000 1.048 81 K CA 1.575 57.818 56.287 -0.073 0.000 0.928 81 K CB -0.121 32.339 32.500 -0.068 0.000 0.713 81 K HN 0.066 nan 8.250 nan 0.000 0.442 82 N N 0.352 118.986 118.700 -0.111 0.000 2.251 82 N HA -0.045 4.695 4.740 0.000 0.000 0.181 82 N C 1.022 176.444 175.510 -0.146 0.000 1.019 82 N CA 0.819 53.782 53.050 -0.144 0.000 0.862 82 N CB -0.072 38.316 38.487 -0.164 0.000 0.992 82 N HN 0.191 nan 8.380 nan 0.000 0.429 83 K N 1.033 121.357 120.400 -0.128 0.000 2.589 83 K HA -0.095 4.226 4.320 0.000 0.000 0.195 83 K C 0.385 176.934 176.600 -0.085 0.000 1.042 83 K CA 0.783 57.003 56.287 -0.112 0.000 0.940 83 K CB -0.005 32.435 32.500 -0.100 0.000 0.776 83 K HN 0.378 nan 8.250 nan 0.000 0.487 84 E N 0.085 120.235 120.200 -0.083 0.000 2.603 84 E HA 0.122 4.472 4.350 0.000 0.000 0.211 84 E C -0.557 176.008 176.600 -0.058 0.000 0.995 84 E CA -0.215 56.150 56.400 -0.059 0.000 0.990 84 E CB 0.530 30.200 29.700 -0.051 0.000 1.036 84 E HN 0.141 nan 8.360 nan 0.000 0.475 85 L N 2.289 123.460 121.223 -0.086 0.000 2.367 85 L HA 0.151 4.491 4.340 0.000 0.000 0.275 85 L C 0.504 177.365 176.870 -0.016 0.000 1.129 85 L CA -0.008 54.782 54.840 -0.083 0.000 0.839 85 L CB 0.449 42.415 42.059 -0.155 0.000 1.133 85 L HN -0.141 nan 8.230 nan 0.000 0.453 86 K N 2.494 122.903 120.400 0.015 0.000 2.350 86 K HA 0.256 4.576 4.320 0.000 0.000 0.279 86 K C -0.468 176.272 176.600 0.234 0.000 1.027 86 K CA -0.436 55.914 56.287 0.105 0.000 0.969 86 K CB 1.317 33.887 32.500 0.116 0.000 0.954 86 K HN 0.288 nan 8.250 nan 0.000 0.474 87 V N 2.084 122.143 119.914 0.241 0.000 2.785 87 V HA 0.216 4.336 4.120 0.000 0.000 0.300 87 V C 1.073 177.344 176.094 0.295 0.000 1.062 87 V CA 0.099 62.577 62.300 0.297 0.000 1.029 87 V CB 1.533 33.492 31.823 0.228 0.000 1.024 87 V HN 1.079 nan 8.190 nan 0.000 0.477 88 G N 3.237 112.182 108.800 0.240 0.000 2.560 88 G HA2 0.295 4.255 3.960 0.000 0.000 0.212 88 G HA3 0.295 4.255 3.960 0.000 0.000 0.212 88 G C 0.141 175.091 174.900 0.083 0.000 2.038 88 G CA -0.474 44.658 45.100 0.054 0.000 0.728 88 G HN 0.531 nan 8.290 nan 0.000 0.784 89 R N -0.901 119.635 120.500 0.061 0.000 2.643 89 R HA 0.676 5.016 4.340 0.000 0.000 0.272 89 R C -1.375 175.027 176.300 0.170 0.000 0.995 89 R CA -0.466 55.697 56.100 0.105 0.000 1.032 89 R CB 2.360 32.688 30.300 0.047 0.000 1.126 89 R HN 0.170 nan 8.270 nan 0.000 0.505 90 V N 2.823 122.887 119.914 0.250 0.000 2.638 90 V HA 0.374 4.494 4.120 0.000 0.000 0.306 90 V C -1.184 175.094 176.094 0.307 0.000 1.052 90 V CA -0.851 61.607 62.300 0.263 0.000 0.885 90 V CB 1.882 33.906 31.823 0.335 0.000 0.999 90 V HN 0.466 nan 8.190 nan 0.000 0.424 91 L N 5.388 126.734 121.223 0.206 0.000 2.346 91 L HA 0.805 5.145 4.340 0.000 0.000 0.274 91 L C -1.130 175.878 176.870 0.230 0.000 1.007 91 L CA -0.316 54.659 54.840 0.226 0.000 0.818 91 L CB 1.702 43.869 42.059 0.180 0.000 1.284 91 L HN 0.689 nan 8.230 nan 0.000 0.424 92 L N 5.520 126.913 121.223 0.284 0.000 2.438 92 L HA 0.676 5.016 4.340 0.000 0.000 0.270 92 L C -1.709 175.354 176.870 0.322 0.000 0.972 92 L CA -0.308 54.664 54.840 0.220 0.000 0.831 92 L CB 1.307 43.508 42.059 0.236 0.000 1.273 92 L HN 0.861 nan 8.230 nan 0.000 0.405 93 W N 4.373 125.727 121.300 0.090 0.000 3.032 93 W HA 0.646 5.306 4.660 0.000 0.000 0.341 93 W C -2.414 174.195 176.519 0.149 0.000 1.202 93 W CA -1.163 56.238 57.345 0.093 0.000 1.132 93 W CB 1.121 30.607 29.460 0.044 0.000 1.465 93 W HN 0.304 nan 8.180 nan 0.000 0.576 94 L N 1.766 123.215 121.223 0.377 0.000 2.334 94 L HA 0.797 5.137 4.340 0.000 0.000 0.276 94 L C 0.442 177.503 176.870 0.320 0.000 1.014 94 L CA -0.892 54.075 54.840 0.211 0.000 0.815 94 L CB 1.982 44.141 42.059 0.167 0.000 1.268 94 L HN 0.682 nan 8.230 nan 0.000 0.428 95 G N 3.438 112.352 108.800 0.191 0.000 2.605 95 G HA2 0.667 4.627 3.960 0.000 0.000 0.304 95 G HA3 0.667 4.627 3.960 0.000 0.000 0.304 95 G C -0.815 174.162 174.900 0.129 0.000 1.333 95 G CA -0.340 44.901 45.100 0.234 0.000 0.973 95 G HN 0.339 nan 8.290 nan 0.000 0.507 96 L N 2.098 123.396 121.223 0.125 0.000 2.322 96 L HA 0.535 4.875 4.340 0.000 0.000 0.269 96 L C -0.188 176.725 176.870 0.070 0.000 1.012 96 L CA -1.376 53.513 54.840 0.080 0.000 0.815 96 L CB 1.749 43.853 42.059 0.075 0.000 1.295 96 L HN 0.098 nan 8.230 nan 0.000 0.438 97 L N 2.066 123.318 121.223 0.049 0.000 2.426 97 L HA 0.156 4.496 4.340 0.000 0.000 0.271 97 L C -1.260 175.634 176.870 0.040 0.000 1.169 97 L CA -1.212 53.653 54.840 0.041 0.000 0.836 97 L CB 0.429 42.505 42.059 0.029 0.000 1.112 97 L HN 0.357 nan 8.230 nan 0.000 0.465 98 P HA -0.173 nan 4.420 nan 0.000 0.217 98 P C 1.639 178.955 177.300 0.027 0.000 1.151 98 P CA 1.523 64.643 63.100 0.034 0.000 0.849 98 P CB 0.286 32.004 31.700 0.030 0.000 0.787 99 S N -1.249 114.465 115.700 0.023 0.000 2.383 99 S HA -0.071 4.399 4.470 0.000 0.000 0.227 99 S C 1.047 175.657 174.600 0.017 0.000 1.026 99 S CA 0.356 58.567 58.200 0.018 0.000 0.981 99 S CB -1.679 61.530 63.200 0.014 0.000 0.818 99 S HN -0.080 nan 8.310 nan 0.000 0.472 100 V N 3.265 123.191 119.914 0.019 0.000 2.707 100 V HA 0.227 4.347 4.120 0.000 0.000 0.291 100 V C 0.865 176.969 176.094 0.017 0.000 1.002 100 V CA 0.355 62.665 62.300 0.017 0.000 1.200 100 V CB -1.791 30.046 31.823 0.024 0.000 0.854 100 V HN 0.683 nan 8.190 nan 0.000 0.462 101 A N 4.775 127.601 122.820 0.010 0.000 2.256 101 A HA 0.975 5.295 4.320 0.000 0.000 0.318 101 A C 0.735 178.323 177.584 0.006 0.000 1.103 101 A CA 0.241 52.283 52.037 0.010 0.000 0.860 101 A CB 1.125 20.129 19.000 0.006 0.000 1.182 101 A HN 2.110 nan 8.150 nan 0.000 0.501 102 G N -0.388 108.418 108.800 0.011 0.000 2.582 102 G HA2 0.063 4.023 3.960 0.000 0.000 0.222 102 G HA3 0.063 4.023 3.960 0.000 0.000 0.222 102 G C -0.332 174.585 174.900 0.028 0.000 1.311 102 G CA -0.027 45.078 45.100 0.010 0.000 0.915 102 G HN 1.056 nan 8.290 nan 0.000 0.528 103 R N -0.330 120.195 120.500 0.041 0.000 2.480 103 R HA 0.643 4.983 4.340 0.000 0.000 0.306 103 R C -0.433 175.932 176.300 0.108 0.000 0.958 103 R CA -0.938 55.211 56.100 0.080 0.000 0.861 103 R CB 0.698 31.062 30.300 0.106 0.000 1.171 103 R HN 0.491 nan 8.270 nan 0.000 0.445 104 I N 3.572 124.210 120.570 0.114 0.000 2.493 104 I HA 0.446 4.616 4.170 0.000 0.000 0.298 104 I C -0.304 175.927 176.117 0.190 0.000 0.998 104 I CA -0.762 60.625 61.300 0.144 0.000 1.137 104 I CB 1.670 39.735 38.000 0.107 0.000 1.310 104 I HN 0.583 nan 8.210 nan 0.000 0.445 105 K N 3.686 124.244 120.400 0.263 0.000 2.426 105 K HA 0.910 5.230 4.320 0.000 0.000 0.251 105 K C -1.156 175.732 176.600 0.481 0.000 0.941 105 K CA -0.704 55.752 56.287 0.283 0.000 0.808 105 K CB 3.242 35.772 32.500 0.050 0.000 1.265 105 K HN 0.789 nan 8.250 nan 0.000 0.432 106 A N 0.846 123.967 122.820 0.503 0.000 2.594 106 A HA 0.870 5.190 4.320 0.000 0.000 0.291 106 A C -1.271 176.475 177.584 0.270 0.000 1.105 106 A CA -0.701 51.578 52.037 0.402 0.000 0.694 106 A CB 0.992 20.136 19.000 0.239 0.000 1.291 106 A HN 1.046 nan 8.150 nan 0.000 0.410 107 C N -1.380 117.987 119.300 0.112 0.000 3.216 107 C HA 0.777 5.237 4.460 0.000 0.000 0.346 107 C C -1.460 173.591 174.990 0.101 0.000 1.384 107 C CA -0.667 58.427 59.018 0.128 0.000 1.208 107 C CB 0.600 28.318 27.740 -0.037 0.000 1.483 107 C HN 1.096 nan 8.230 nan 0.000 0.453 108 V N 1.690 121.677 119.914 0.122 0.000 2.448 108 V HA 0.909 5.029 4.120 0.000 0.000 0.295 108 V C 0.492 176.636 176.094 0.083 0.000 1.025 108 V CA 0.792 63.075 62.300 -0.029 0.000 0.859 108 V CB 0.990 32.636 31.823 -0.294 0.000 0.988 108 V HN 1.721 nan 8.190 nan 0.000 0.431 109 A N 3.854 126.765 122.820 0.152 0.000 2.599 109 A HA 0.748 5.068 4.320 0.000 0.000 0.290 109 A C -0.712 176.990 177.584 0.197 0.000 1.101 109 A CA -0.827 51.321 52.037 0.185 0.000 0.674 109 A CB 1.140 20.198 19.000 0.096 0.000 1.277 109 A HN 0.699 nan 8.150 nan 0.000 0.419 110 E N 0.851 121.143 120.200 0.153 0.000 2.408 110 E HA 0.192 4.542 4.350 0.000 0.000 0.259 110 E C -0.652 176.049 176.600 0.169 0.000 1.110 110 E CA -0.341 56.132 56.400 0.121 0.000 0.929 110 E CB 0.399 30.152 29.700 0.088 0.000 0.971 110 E HN 0.435 nan 8.360 nan 0.000 0.438 111 K N 1.826 122.308 120.400 0.137 0.000 2.504 111 K HA -0.122 4.198 4.320 0.000 0.000 0.278 111 K C -0.148 176.541 176.600 0.148 0.000 1.025 111 K CA 0.673 57.065 56.287 0.175 0.000 1.093 111 K CB 0.203 32.757 32.500 0.089 0.000 0.873 111 K HN 0.257 nan 8.250 nan 0.000 0.483 112 Q N 1.505 121.421 119.800 0.193 0.000 2.274 112 Q HA 0.386 4.726 4.340 0.000 0.000 0.260 112 Q C 0.359 176.390 176.000 0.052 0.000 0.974 112 Q CA -0.052 55.772 55.803 0.035 0.000 0.876 112 Q CB 1.843 30.471 28.738 -0.183 0.000 1.297 112 Q HN 0.656 nan 8.270 nan 0.000 0.446 113 A N 2.720 125.553 122.820 0.021 0.000 1.898 113 A HA -0.089 4.231 4.320 0.000 0.000 0.216 113 A C 0.425 178.027 177.584 0.030 0.000 1.181 113 A CA 1.261 53.315 52.037 0.027 0.000 0.620 113 A CB 0.042 19.052 19.000 0.015 0.000 0.819 113 A HN 0.568 nan 8.150 nan 0.000 0.442 114 Q N -1.883 117.921 119.800 0.006 0.000 2.339 114 Q HA 0.691 5.031 4.340 0.000 0.000 0.268 114 Q C 0.566 176.552 176.000 -0.022 0.000 1.027 114 Q CA 0.288 56.098 55.803 0.012 0.000 0.759 114 Q CB 1.506 30.248 28.738 0.007 0.000 1.244 114 Q HN 0.288 nan 8.270 nan 0.000 0.464 115 A N 3.872 126.720 122.820 0.047 0.000 1.869 115 A HA -0.257 4.063 4.320 0.000 0.000 0.218 115 A C 1.543 179.126 177.584 -0.001 0.000 1.203 115 A CA 1.915 53.983 52.037 0.051 0.000 0.638 115 A CB -0.514 18.645 19.000 0.265 0.000 0.831 115 A HN 0.871 nan 8.150 nan 0.000 0.450 116 E N -0.531 119.736 120.200 0.112 0.000 2.136 116 E HA -0.319 4.031 4.350 0.000 0.000 0.208 116 E C 2.265 178.939 176.600 0.123 0.000 1.035 116 E CA 1.622 58.109 56.400 0.144 0.000 0.838 116 E CB -0.629 29.118 29.700 0.079 0.000 0.748 116 E HN 0.640 nan 8.360 nan 0.000 0.459 117 A N 1.146 123.971 122.820 0.009 0.000 2.076 117 A HA -0.091 4.229 4.320 0.000 0.000 0.220 117 A C 2.396 179.926 177.584 -0.089 0.000 1.160 117 A CA 1.781 53.802 52.037 -0.026 0.000 0.653 117 A CB -0.472 18.500 19.000 -0.046 0.000 0.801 117 A HN 0.305 nan 8.150 nan 0.000 0.455 118 A N -0.442 122.217 122.820 -0.269 0.000 1.892 118 A HA -0.140 4.180 4.320 0.000 0.000 0.218 118 A C 1.816 179.232 177.584 -0.279 0.000 1.188 118 A CA 1.680 53.439 52.037 -0.462 0.000 0.631 118 A CB -0.909 17.444 19.000 -1.079 0.000 0.822 118 A HN 0.536 nan 8.150 nan 0.000 0.447 119 F N 0.071 119.957 119.950 -0.107 0.000 2.494 119 F HA -0.142 4.386 4.527 0.000 0.000 0.298 119 F C 2.530 178.302 175.800 -0.047 0.000 1.106 119 F CA 1.470 59.440 58.000 -0.050 0.000 1.452 119 F CB -0.230 38.727 39.000 -0.072 0.000 1.085 119 F HN 0.343 nan 8.300 nan 0.000 0.569 120 Q N -0.469 119.386 119.800 0.091 0.000 2.398 120 Q HA 0.009 4.349 4.340 0.000 0.000 0.204 120 Q C 1.876 177.886 176.000 0.016 0.000 0.932 120 Q CA 1.105 56.934 55.803 0.044 0.000 0.916 120 Q CB 0.377 29.127 28.738 0.020 0.000 1.024 120 Q HN 0.503 nan 8.270 nan 0.000 0.504 121 V N -4.583 115.329 119.914 -0.003 0.000 3.562 121 V HA 0.438 4.558 4.120 0.000 0.000 0.270 121 V C 0.764 176.862 176.094 0.006 0.000 1.418 121 V CA -0.132 62.164 62.300 -0.006 0.000 1.033 121 V CB 0.027 31.839 31.823 -0.019 0.000 0.820 121 V HN 0.045 nan 8.190 nan 0.000 0.441 122 A N 1.155 123.979 122.820 0.006 0.000 2.540 122 A HA 0.458 4.779 4.320 0.000 0.000 0.239 122 A C 0.897 178.527 177.584 0.078 0.000 1.061 122 A CA 0.038 52.115 52.037 0.067 0.000 0.758 122 A CB -0.038 18.991 19.000 0.049 0.000 0.991 122 A HN 0.544 nan 8.150 nan 0.000 0.502 123 L N 0.999 122.291 121.223 0.114 0.000 2.610 123 L HA 0.248 4.588 4.340 0.000 0.000 0.232 123 L C 0.945 177.753 176.870 -0.103 0.000 1.149 123 L CA 0.848 55.696 54.840 0.014 0.000 0.872 123 L CB -0.893 41.166 42.059 0.001 0.000 0.992 123 L HN 0.852 nan 8.230 nan 0.000 0.447 124 A N -0.650 122.098 122.820 -0.119 0.000 2.590 124 A HA 0.646 4.966 4.320 0.000 0.000 0.296 124 A C -1.347 176.179 177.584 -0.097 0.000 1.050 124 A CA -0.435 51.432 52.037 -0.284 0.000 0.697 124 A CB 1.436 19.964 19.000 -0.787 0.000 1.277 124 A HN -0.204 nan 8.150 nan 0.000 0.411 125 V N 0.800 120.701 119.914 -0.022 0.000 2.686 125 V HA 0.728 4.848 4.120 0.000 0.000 0.306 125 V C 0.408 176.568 176.094 0.111 0.000 1.065 125 V CA -0.209 62.159 62.300 0.114 0.000 0.894 125 V CB 1.791 33.735 31.823 0.202 0.000 1.004 125 V HN 1.799 nan 8.190 nan 0.000 0.424 126 A N 2.790 125.710 122.820 0.167 0.000 2.309 126 A HA 0.643 4.964 4.320 0.000 0.000 0.290 126 A C -0.403 177.282 177.584 0.169 0.000 1.206 126 A CA -0.030 52.102 52.037 0.158 0.000 0.850 126 A CB 0.250 19.364 19.000 0.190 0.000 1.118 126 A HN 0.790 nan 8.150 nan 0.000 0.523 127 D N 2.174 122.649 120.400 0.124 0.000 2.620 127 D HA 0.221 4.861 4.640 0.000 0.000 0.252 127 D C 1.202 177.556 176.300 0.091 0.000 1.207 127 D CA 0.231 54.295 54.000 0.107 0.000 0.884 127 D CB 1.639 42.483 40.800 0.073 0.000 1.262 127 D HN 0.423 nan 8.370 nan 0.000 0.552 128 S N 1.835 117.594 115.700 0.098 0.000 2.465 128 S HA -0.205 4.265 4.470 0.000 0.000 0.241 128 S C 1.639 176.276 174.600 0.061 0.000 1.000 128 S CA 1.451 59.702 58.200 0.084 0.000 0.964 128 S CB -0.272 62.980 63.200 0.086 0.000 0.763 128 S HN 0.391 nan 8.310 nan 0.000 0.512 129 S N 0.525 116.256 115.700 0.053 0.000 2.527 129 S HA 0.207 4.677 4.470 0.000 0.000 0.222 129 S C 0.768 175.385 174.600 0.028 0.000 0.985 129 S CA -0.391 57.831 58.200 0.037 0.000 0.921 129 S CB -0.134 63.084 63.200 0.031 0.000 0.772 129 S HN 0.299 nan 8.310 nan 0.000 0.529 130 K N 1.384 121.803 120.400 0.031 0.000 2.117 130 K HA 0.334 4.654 4.320 0.000 0.000 0.240 130 K C 1.057 177.668 176.600 0.017 0.000 1.031 130 K CA -0.557 55.742 56.287 0.021 0.000 0.909 130 K CB 0.281 32.793 32.500 0.021 0.000 1.097 130 K HN 0.032 nan 8.250 nan 0.000 0.492 131 E N 0.389 120.593 120.200 0.007 0.000 2.047 131 E HA -0.049 4.301 4.350 0.000 0.000 0.191 131 E C 0.185 176.784 176.600 -0.001 0.000 0.987 131 E CA 0.962 57.362 56.400 0.000 0.000 0.799 131 E CB 0.160 29.855 29.700 -0.008 0.000 0.752 131 E HN 0.201 nan 8.360 nan 0.000 0.449 132 V N 2.096 122.009 119.914 -0.002 0.000 2.328 132 V HA 0.134 4.254 4.120 0.000 0.000 0.278 132 V C 0.194 176.302 176.094 0.023 0.000 1.021 132 V CA -0.410 61.887 62.300 -0.005 0.000 0.838 132 V CB 1.708 33.519 31.823 -0.021 0.000 0.999 132 V HN -0.175 nan 8.190 nan 0.000 0.447 133 V N 5.050 124.992 119.914 0.047 0.000 2.096 133 V HA 0.695 4.815 4.120 0.000 0.000 0.259 133 V C 0.613 176.791 176.094 0.139 0.000 1.420 133 V CA 0.318 62.675 62.300 0.095 0.000 1.336 133 V CB -0.245 31.651 31.823 0.121 0.000 1.394 133 V HN 0.985 nan 8.190 nan 0.000 0.494 134 A N 2.483 125.366 122.820 0.105 0.000 2.609 134 A HA 0.980 5.300 4.320 0.000 0.000 0.291 134 A C -0.762 176.867 177.584 0.074 0.000 1.096 134 A CA -0.238 51.882 52.037 0.138 0.000 0.684 134 A CB 1.910 20.969 19.000 0.098 0.000 1.282 134 A HN 0.995 nan 8.150 nan 0.000 0.412 135 A N 0.605 123.473 122.820 0.080 0.000 2.375 135 A HA 0.652 4.972 4.320 0.000 0.000 0.291 135 A C -0.770 176.736 177.584 -0.130 0.000 1.160 135 A CA -0.314 51.676 52.037 -0.079 0.000 0.747 135 A CB 0.696 19.670 19.000 -0.042 0.000 1.170 135 A HN 1.495 nan 8.150 nan 0.000 0.458 136 M N 3.386 122.857 119.600 -0.215 0.000 2.047 136 M HA 0.528 5.008 4.480 0.000 0.000 0.342 136 M C -1.923 174.231 176.300 -0.244 0.000 1.058 136 M CA -0.526 54.705 55.300 -0.116 0.000 0.991 136 M CB -0.200 32.364 32.600 -0.059 0.000 1.474 136 M HN 0.488 nan 8.290 nan 0.000 0.419 137 Y N 4.272 124.593 120.300 0.035 0.000 2.600 137 Y HA 0.247 4.797 4.550 0.000 0.000 0.351 137 Y C 1.580 177.454 175.900 -0.044 0.000 1.042 137 Y CA -0.068 58.010 58.100 -0.036 0.000 1.333 137 Y CB 0.059 38.496 38.460 -0.038 0.000 1.172 137 Y HN 0.725 nan 8.280 nan 0.000 0.517 138 T N 0.734 115.290 114.554 0.003 0.000 2.777 138 T HA -0.131 4.219 4.350 0.000 0.000 0.266 138 T C 0.810 175.505 174.700 -0.008 0.000 1.040 138 T CA 1.829 63.926 62.100 -0.005 0.000 1.141 138 T CB 0.016 68.863 68.868 -0.036 0.000 0.868 138 T HN 0.648 nan 8.240 nan 0.000 0.444 139 D N -0.827 119.549 120.400 -0.039 0.000 2.490 139 D HA 0.323 4.963 4.640 0.000 0.000 0.246 139 D C 1.944 178.170 176.300 -0.123 0.000 1.196 139 D CA 0.305 54.275 54.000 -0.050 0.000 0.812 139 D CB 0.168 40.943 40.800 -0.043 0.000 1.191 139 D HN 0.272 nan 8.370 nan 0.000 0.531 140 A N 0.810 123.477 122.820 -0.256 0.000 1.940 140 A HA -0.188 4.132 4.320 0.000 0.000 0.221 140 A C 1.401 178.574 177.584 -0.685 0.000 1.190 140 A CA 1.477 53.160 52.037 -0.590 0.000 0.647 140 A CB -0.732 17.685 19.000 -0.972 0.000 0.821 140 A HN 0.256 nan 8.150 nan 0.000 0.457 141 F N -1.827 118.152 119.950 0.049 0.000 2.729 141 F HA 0.294 4.821 4.527 0.000 0.000 0.315 141 F C 0.766 176.595 175.800 0.048 0.000 1.102 141 F CA -0.674 57.343 58.000 0.029 0.000 1.204 141 F CB 0.287 39.288 39.000 0.003 0.000 1.052 141 F HN -0.008 nan 8.300 nan 0.000 0.551 142 R N 1.310 121.895 120.500 0.143 0.000 2.484 142 R HA 0.339 4.679 4.340 0.000 0.000 0.293 142 R C 1.207 177.574 176.300 0.112 0.000 1.023 142 R CA 1.457 57.625 56.100 0.114 0.000 1.037 142 R CB 0.171 30.500 30.300 0.049 0.000 0.951 142 R HN 0.523 nan 8.270 nan 0.000 0.418 143 G N 2.359 111.237 108.800 0.130 0.000 2.345 143 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 143 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 143 G C 0.267 175.232 174.900 0.109 0.000 1.058 143 G CA 0.023 45.188 45.100 0.109 0.000 0.632 143 G HN 0.950 nan 8.290 nan 0.000 0.508 144 A N 0.194 123.092 122.820 0.129 0.000 2.307 144 A HA 0.706 5.026 4.320 0.000 0.000 0.271 144 A C 0.961 178.602 177.584 0.095 0.000 1.188 144 A CA 1.821 53.923 52.037 0.110 0.000 0.810 144 A CB -0.036 19.048 19.000 0.139 0.000 1.123 144 A HN 2.042 nan 8.150 nan 0.000 0.509 145 T N -2.433 112.156 114.554 0.059 0.000 2.901 145 T HA 0.619 4.969 4.350 0.000 0.000 0.293 145 T C -0.067 174.641 174.700 0.013 0.000 1.084 145 T CA -0.826 61.297 62.100 0.038 0.000 1.008 145 T CB 0.407 69.281 68.868 0.009 0.000 1.170 145 T HN 0.526 nan 8.240 nan 0.000 0.509 146 L N 1.235 122.453 121.223 -0.008 0.000 2.472 146 L HA 0.377 4.717 4.340 0.000 0.000 0.273 146 L C 2.056 178.897 176.870 -0.049 0.000 1.254 146 L CA 1.029 55.850 54.840 -0.030 0.000 0.823 146 L CB -0.621 41.383 42.059 -0.093 0.000 1.096 146 L HN 1.246 nan 8.230 nan 0.000 0.521 147 G N -0.106 108.658 108.800 -0.061 0.000 2.640 147 G HA2 -0.352 3.608 3.960 0.000 0.000 0.226 147 G HA3 -0.352 3.608 3.960 0.000 0.000 0.226 147 G C 0.720 175.588 174.900 -0.054 0.000 1.222 147 G CA 0.513 45.573 45.100 -0.066 0.000 0.729 147 G HN 0.706 nan 8.290 nan 0.000 0.516 148 D N 1.047 121.422 120.400 -0.041 0.000 2.144 148 D HA 0.030 4.670 4.640 0.000 0.000 0.199 148 D C 2.603 178.860 176.300 -0.071 0.000 0.984 148 D CA 1.161 55.139 54.000 -0.037 0.000 0.834 148 D CB -0.315 40.478 40.800 -0.012 0.000 0.955 148 D HN 0.507 nan 8.370 nan 0.000 0.465 149 L N 0.100 121.269 121.223 -0.090 0.000 2.261 149 L HA -0.142 4.198 4.340 0.000 0.000 0.216 149 L C 2.042 178.853 176.870 -0.098 0.000 1.114 149 L CA 0.545 55.302 54.840 -0.138 0.000 0.777 149 L CB -0.415 41.598 42.059 -0.076 0.000 0.910 149 L HN 0.141 nan 8.230 nan 0.000 0.440 150 L N -0.319 120.862 121.223 -0.071 0.000 2.291 150 L HA -0.107 4.233 4.340 0.000 0.000 0.214 150 L C 1.744 178.576 176.870 -0.063 0.000 1.120 150 L CA 0.636 55.437 54.840 -0.065 0.000 0.799 150 L CB -0.357 41.663 42.059 -0.066 0.000 0.925 150 L HN 0.355 nan 8.230 nan 0.000 0.446 151 N N -0.347 118.316 118.700 -0.060 0.000 2.398 151 N HA 0.166 4.906 4.740 0.000 0.000 0.188 151 N C 0.415 175.897 175.510 -0.047 0.000 1.122 151 N CA 0.348 53.372 53.050 -0.043 0.000 0.866 151 N CB 0.499 38.970 38.487 -0.026 0.000 0.970 151 N HN 0.267 nan 8.380 nan 0.000 0.462 152 L N 0.255 121.425 121.223 -0.088 0.000 2.416 152 L HA 0.369 4.709 4.340 0.000 0.000 0.263 152 L C 0.407 177.207 176.870 -0.117 0.000 1.065 152 L CA -0.625 54.153 54.840 -0.103 0.000 0.798 152 L CB 0.877 42.799 42.059 -0.229 0.000 1.267 152 L HN -0.099 nan 8.230 nan 0.000 0.467 153 Q N 0.538 120.257 119.800 -0.134 0.000 2.501 153 Q HA 0.542 4.882 4.340 0.000 0.000 0.288 153 Q C -1.400 174.402 176.000 -0.330 0.000 1.051 153 Q CA -0.692 54.940 55.803 -0.285 0.000 0.788 153 Q CB 3.290 31.732 28.738 -0.493 0.000 1.469 153 Q HN 0.457 nan 8.270 nan 0.000 0.416 154 I N 2.104 122.438 120.570 -0.394 0.000 2.390 154 I HA 0.280 4.450 4.170 0.000 0.000 0.283 154 I C -1.118 174.792 176.117 -0.345 0.000 1.016 154 I CA -0.565 60.581 61.300 -0.255 0.000 1.151 154 I CB 0.553 38.465 38.000 -0.146 0.000 1.293 154 I HN 0.438 nan 8.210 nan 0.000 0.458 155 Y N 6.417 126.683 120.300 -0.056 0.000 2.316 155 Y HA 0.423 4.973 4.550 0.000 0.000 0.331 155 Y C -0.135 175.852 175.900 0.144 0.000 1.083 155 Y CA -0.535 57.567 58.100 0.003 0.000 1.206 155 Y CB 1.069 39.452 38.460 -0.128 0.000 1.195 155 Y HN 0.383 nan 8.280 nan 0.000 0.497 156 L N 5.756 127.184 121.223 0.341 0.000 2.372 156 L HA 0.441 4.781 4.340 0.000 0.000 0.274 156 L C -1.666 175.433 176.870 0.382 0.000 0.988 156 L CA -1.110 53.935 54.840 0.342 0.000 0.833 156 L CB 0.764 42.918 42.059 0.158 0.000 1.236 156 L HN 0.599 nan 8.230 nan 0.000 0.410 157 Y N 4.600 125.058 120.300 0.262 0.000 2.487 157 Y HA 0.866 5.416 4.550 0.000 0.000 0.337 157 Y C -0.807 175.109 175.900 0.026 0.000 1.076 157 Y CA -0.421 57.728 58.100 0.082 0.000 1.115 157 Y CB 1.919 40.292 38.460 -0.145 0.000 1.235 157 Y HN 0.811 nan 8.280 nan 0.000 0.468 158 A N 2.314 124.615 122.820 -0.864 0.000 2.455 158 A HA 0.426 4.746 4.320 0.000 0.000 0.300 158 A C 0.142 177.160 177.584 -0.944 0.000 1.040 158 A CA -0.163 51.513 52.037 -0.603 0.000 0.697 158 A CB 0.942 19.784 19.000 -0.263 0.000 1.265 158 A HN 1.038 nan 8.150 nan 0.000 0.407 159 S N 1.035 116.463 115.700 -0.454 0.000 2.489 159 S HA 0.088 4.558 4.470 0.000 0.000 0.228 159 S C 0.380 174.888 174.600 -0.153 0.000 0.995 159 S CA 0.988 59.057 58.200 -0.218 0.000 0.934 159 S CB -0.180 63.050 63.200 0.049 0.000 0.771 159 S HN 0.735 nan 8.310 nan 0.000 0.522 160 E N 0.087 120.199 120.200 -0.147 0.000 2.410 160 E HA 0.671 5.021 4.350 0.000 0.000 0.269 160 E C -1.059 175.483 176.600 -0.096 0.000 0.937 160 E CA -1.132 55.213 56.400 -0.091 0.000 0.793 160 E CB 1.853 31.524 29.700 -0.048 0.000 1.314 160 E HN 0.247 nan 8.360 nan 0.000 0.447 161 A N 0.943 123.724 122.820 -0.065 0.000 2.511 161 A HA 0.338 4.658 4.320 0.000 0.000 0.242 161 A C -0.319 177.239 177.584 -0.045 0.000 1.069 161 A CA 0.013 52.018 52.037 -0.054 0.000 0.763 161 A CB 0.117 19.096 19.000 -0.036 0.000 1.001 161 A HN 0.246 nan 8.150 nan 0.000 0.498 162 V N 5.545 125.434 119.914 -0.042 0.000 2.569 162 V HA 0.316 4.436 4.120 0.000 0.000 0.301 162 V C -2.327 173.755 176.094 -0.021 0.000 1.044 162 V CA -1.336 60.947 62.300 -0.029 0.000 0.874 162 V CB 1.870 33.674 31.823 -0.032 0.000 1.002 162 V HN 0.828 nan 8.190 nan 0.000 0.424 163 P HA 0.140 nan 4.420 nan 0.000 0.270 163 P C -0.242 177.052 177.300 -0.010 0.000 1.221 163 P CA 0.212 63.306 63.100 -0.010 0.000 0.788 163 P CB 0.491 32.188 31.700 -0.006 0.000 0.904 164 A N 2.027 124.841 122.820 -0.009 0.000 2.332 164 A HA 0.288 4.609 4.320 0.000 0.000 0.258 164 A C 0.685 178.263 177.584 -0.010 0.000 1.087 164 A CA -0.060 51.971 52.037 -0.011 0.000 0.802 164 A CB -0.174 18.820 19.000 -0.010 0.000 1.042 164 A HN 0.616 nan 8.150 nan 0.000 0.489 165 K N -1.511 118.881 120.400 -0.014 0.000 3.529 165 K HA -0.259 4.061 4.320 0.000 0.000 0.313 165 K C 1.064 177.657 176.600 -0.011 0.000 1.316 165 K CA 1.565 57.843 56.287 -0.015 0.000 0.988 165 K CB -2.398 30.096 32.500 -0.011 0.000 1.252 165 K HN 1.247 nan 8.250 nan 0.000 0.438 166 A N 0.499 123.315 122.820 -0.007 0.000 2.206 166 A HA 0.225 4.545 4.320 0.000 0.000 0.211 166 A C 0.731 178.318 177.584 0.005 0.000 1.158 166 A CA 0.905 52.943 52.037 0.001 0.000 0.761 166 A CB 0.484 19.485 19.000 0.002 0.000 0.801 166 A HN 0.042 nan 8.150 nan 0.000 0.473 167 V N 0.448 120.358 119.914 -0.007 0.000 2.569 167 V HA 0.333 4.453 4.120 0.000 0.000 0.301 167 V C -0.953 175.110 176.094 -0.053 0.000 1.044 167 V CA -0.604 61.691 62.300 -0.009 0.000 0.874 167 V CB 1.944 33.769 31.823 0.004 0.000 1.002 167 V HN 0.005 nan 8.190 nan 0.000 0.424 168 V N 5.636 125.498 119.914 -0.086 0.000 2.398 168 V HA 0.439 4.559 4.120 0.000 0.000 0.286 168 V C -0.102 175.791 176.094 -0.335 0.000 1.026 168 V CA -0.646 61.520 62.300 -0.222 0.000 0.868 168 V CB 1.896 33.554 31.823 -0.275 0.000 0.982 168 V HN 0.589 nan 8.190 nan 0.000 0.443 169 V N 5.475 125.177 119.914 -0.353 0.000 2.348 169 V HA 0.325 4.445 4.120 0.000 0.000 0.270 169 V C 0.114 175.872 176.094 -0.559 0.000 1.037 169 V CA -0.609 61.485 62.300 -0.343 0.000 0.872 169 V CB 0.295 32.006 31.823 -0.187 0.000 1.002 169 V HN 0.775 nan 8.190 nan 0.000 0.464 170 H N 4.842 123.548 119.070 -0.606 0.000 2.548 170 H HA 0.476 5.032 4.556 0.000 0.000 0.331 170 H C -0.674 174.307 175.328 -0.578 0.000 1.093 170 H CA -0.483 55.100 56.048 -0.775 0.000 1.367 170 H CB 2.217 30.994 29.762 -1.641 0.000 1.455 170 H HN 0.356 nan 8.280 nan 0.000 0.519 171 L N 3.126 124.060 121.223 -0.482 0.000 2.381 171 L HA 0.274 4.614 4.340 0.000 0.000 0.274 171 L C -0.552 175.987 176.870 -0.552 0.000 0.988 171 L CA -0.326 54.179 54.840 -0.559 0.000 0.824 171 L CB 1.734 43.244 42.059 -0.915 0.000 1.263 171 L HN 0.614 nan 8.230 nan 0.000 0.410 172 E N 4.305 124.350 120.200 -0.259 0.000 2.220 172 E HA 0.511 4.861 4.350 0.000 0.000 0.256 172 E C -1.420 175.143 176.600 -0.061 0.000 0.881 172 E CA -0.628 55.705 56.400 -0.112 0.000 0.766 172 E CB 2.341 32.087 29.700 0.075 0.000 1.187 172 E HN 0.310 nan 8.360 nan 0.000 0.419 173 V N 2.788 122.684 119.914 -0.029 0.000 2.417 173 V HA 0.212 4.332 4.120 0.000 0.000 0.291 173 V C 0.079 176.252 176.094 0.130 0.000 1.024 173 V CA -0.762 61.600 62.300 0.102 0.000 0.861 173 V CB 1.511 33.465 31.823 0.218 0.000 0.985 173 V HN 0.661 nan 8.190 nan 0.000 0.436 174 E N 5.226 125.492 120.200 0.111 0.000 2.167 174 E HA 0.489 4.840 4.350 0.000 0.000 0.284 174 E C -0.867 175.860 176.600 0.212 0.000 1.016 174 E CA -0.401 56.038 56.400 0.065 0.000 0.817 174 E CB 0.704 30.434 29.700 0.049 0.000 1.080 174 E HN 0.982 nan 8.360 nan 0.000 0.397 175 H N 0.289 119.557 119.070 0.330 0.000 2.977 175 H HA 0.404 4.960 4.556 0.000 0.000 0.350 175 H C -1.007 174.371 175.328 0.084 0.000 1.238 175 H CA -1.014 55.221 56.048 0.311 0.000 1.124 175 H CB 0.300 30.152 29.762 0.150 0.000 1.866 175 H HN 0.151 nan 8.280 nan 0.000 0.550 176 V N 1.565 121.414 119.914 -0.108 0.000 2.673 176 V HA 0.028 4.148 4.120 0.000 0.000 0.303 176 V C 1.062 177.128 176.094 -0.048 0.000 1.046 176 V CA -0.054 61.911 62.300 -0.558 0.000 1.126 176 V CB 0.123 31.656 31.823 -0.484 0.000 0.934 176 V HN 0.709 nan 8.190 nan 0.000 0.487 177 R N 6.869 127.294 120.500 -0.126 0.000 2.458 177 R HA 0.118 4.458 4.340 0.000 0.000 0.303 177 R C -1.989 174.244 176.300 -0.112 0.000 1.013 177 R CA -1.044 55.038 56.100 -0.031 0.000 1.026 177 R CB 0.404 30.677 30.300 -0.044 0.000 0.948 177 R HN 0.574 nan 8.270 nan 0.000 0.417 178 P HA 0.019 nan 4.420 nan 0.000 0.270 178 P C -0.872 176.133 177.300 -0.492 0.000 1.223 178 P CA -0.194 62.770 63.100 -0.227 0.000 0.785 178 P CB 0.784 32.388 31.700 -0.159 0.000 0.923 179 T N -0.883 113.394 114.554 -0.462 0.000 2.867 179 T HA 0.639 4.989 4.350 0.000 0.000 0.282 179 T C -0.030 174.330 174.700 -0.567 0.000 1.000 179 T CA -0.562 61.157 62.100 -0.635 0.000 1.042 179 T CB 0.250 68.951 68.868 -0.278 0.000 0.973 179 T HN 0.214 nan 8.240 nan 0.000 0.465 180 F N -0.320 119.618 119.950 -0.020 0.000 2.470 180 F HA 0.582 5.109 4.527 0.000 0.000 0.329 180 F C 0.373 176.147 175.800 -0.042 0.000 1.072 180 F CA -2.150 55.831 58.000 -0.032 0.000 0.989 180 F CB 0.110 39.084 39.000 -0.044 0.000 1.193 180 F HN 0.393 nan 8.300 nan 0.000 0.481 181 D N 1.064 121.563 120.400 0.166 0.000 2.458 181 D HA 0.043 4.683 4.640 0.000 0.000 0.243 181 D C 0.100 176.386 176.300 -0.023 0.000 1.146 181 D CA 0.481 54.526 54.000 0.075 0.000 0.877 181 D CB 0.675 41.492 40.800 0.028 0.000 1.176 181 D HN 0.529 nan 8.370 nan 0.000 0.461 182 D N 2.515 122.860 120.400 -0.092 0.000 2.433 182 D HA 0.057 4.697 4.640 0.000 0.000 0.211 182 D C -0.228 175.610 176.300 -0.771 0.000 1.114 182 D CA 0.087 53.825 54.000 -0.437 0.000 0.837 182 D CB 0.413 40.875 40.800 -0.564 0.000 0.984 182 D HN 0.262 nan 8.370 nan 0.000 0.505 183 F N -0.129 119.763 119.950 -0.096 0.000 2.546 183 F HA 0.410 4.937 4.527 0.000 0.000 0.320 183 F C 0.333 176.067 175.800 -0.110 0.000 1.076 183 F CA -1.146 56.816 58.000 -0.063 0.000 0.928 183 F CB 1.169 40.173 39.000 0.006 0.000 1.189 183 F HN -0.328 nan 8.300 nan 0.000 0.465 184 F N 0.324 120.361 119.950 0.145 0.000 2.375 184 F HA 0.334 4.861 4.527 0.000 0.000 0.313 184 F C 1.045 176.901 175.800 0.093 0.000 1.176 184 F CA -0.257 57.788 58.000 0.075 0.000 1.142 184 F CB 0.696 39.706 39.000 0.018 0.000 1.275 184 F HN 0.311 nan 8.300 nan 0.000 0.544 185 T N 3.593 118.324 114.554 0.295 0.000 2.916 185 T HA 0.097 4.447 4.350 0.000 0.000 0.303 185 T C -2.171 172.631 174.700 0.170 0.000 1.025 185 T CA -0.771 61.439 62.100 0.183 0.000 1.142 185 T CB 0.250 69.207 68.868 0.148 0.000 0.947 185 T HN 0.259 nan 8.240 nan 0.000 0.544 186 P HA 0.122 nan 4.420 nan 0.000 0.249 186 P C 0.924 178.312 177.300 0.147 0.000 1.737 186 P CA -0.199 62.969 63.100 0.113 0.000 1.128 186 P CB -0.195 31.550 31.700 0.074 0.000 1.942 187 V N -1.125 118.912 119.914 0.206 0.000 3.380 187 V HA -0.099 4.021 4.120 0.000 0.000 0.268 187 V C 1.049 177.372 176.094 0.382 0.000 1.168 187 V CA 0.936 63.396 62.300 0.267 0.000 1.156 187 V CB -1.630 30.360 31.823 0.279 0.000 0.785 187 V HN 0.099 nan 8.190 nan 0.000 0.487 188 Y N 2.232 122.539 120.300 0.012 0.000 2.344 188 Y HA 0.551 5.101 4.550 0.000 0.000 0.261 188 Y C 1.519 177.423 175.900 0.007 0.000 1.080 188 Y CA 0.075 58.178 58.100 0.005 0.000 1.151 188 Y CB -0.400 38.061 38.460 0.002 0.000 1.059 188 Y HN 0.451 nan 8.280 nan 0.000 0.490 189 R N 0.000 120.624 120.500 0.207 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 56.162 56.100 0.104 0.000 0.921 189 R CB 0.000 30.352 30.300 0.087 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535