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_W 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 0.000 177.577 177.584 -0.011 0.000 1.274 36 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 36 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 37 A N 0.032 122.844 122.820 -0.012 0.000 1.884 37 A HA 0.657 4.978 4.320 0.001 0.000 0.236 37 A C 0.229 177.804 177.584 -0.015 0.000 2.280 37 A CA 0.851 52.880 52.037 -0.013 0.000 2.025 37 A CB -0.489 18.504 19.000 -0.012 0.000 0.560 37 A HN 2.878 nan 8.150 nan 0.000 0.945 38 G N -0.384 108.406 108.800 -0.017 0.000 2.402 38 G HA2 0.528 4.489 3.960 0.001 0.000 0.301 38 G HA3 0.528 4.489 3.960 0.001 0.000 0.301 38 G C -1.297 173.589 174.900 -0.023 0.000 1.615 38 G CA -0.372 44.716 45.100 -0.020 0.000 0.889 38 G HN 0.753 nan 8.290 nan 0.000 0.647 39 Q N 0.609 120.393 119.800 -0.027 0.000 2.706 39 Q HA 0.575 4.915 4.340 0.001 0.000 0.250 39 Q C 0.818 176.798 176.000 -0.034 0.000 1.120 39 Q CA 0.290 56.074 55.803 -0.032 0.000 0.972 39 Q CB 0.623 29.338 28.738 -0.037 0.000 1.173 39 Q HN 0.946 nan 8.270 nan 0.000 0.522 40 G N 1.978 110.761 108.800 -0.030 0.000 3.651 40 G HA2 0.237 4.198 3.960 0.001 0.000 0.279 40 G HA3 0.237 4.198 3.960 0.001 0.000 0.279 40 G C -0.273 174.610 174.900 -0.029 0.000 1.024 40 G CA -0.338 44.744 45.100 -0.029 0.000 0.813 40 G HN 0.274 nan 8.290 nan 0.000 0.518 41 K N 0.270 120.651 120.400 -0.031 0.000 2.427 41 K HA 0.674 4.995 4.320 0.001 0.000 0.252 41 K C -0.431 176.148 176.600 -0.036 0.000 0.931 41 K CA -0.705 55.565 56.287 -0.029 0.000 0.793 41 K CB 2.711 35.198 32.500 -0.023 0.000 1.211 41 K HN 0.088 nan 8.250 nan 0.000 0.426 42 A N 1.897 124.696 122.820 -0.036 0.000 2.271 42 A HA 0.449 4.769 4.320 0.001 0.000 0.288 42 A C -0.283 177.281 177.584 -0.034 0.000 1.094 42 A CA -0.555 51.456 52.037 -0.043 0.000 0.828 42 A CB 0.213 19.187 19.000 -0.043 0.000 1.091 42 A HN 0.775 nan 8.150 nan 0.000 0.493 43 I N 0.164 120.712 120.570 -0.036 0.000 2.452 43 I HA 0.296 4.467 4.170 0.001 0.000 0.287 43 I C 0.298 176.403 176.117 -0.021 0.000 1.079 43 I CA 0.138 61.420 61.300 -0.029 0.000 1.387 43 I CB 0.126 38.106 38.000 -0.032 0.000 1.404 43 I HN 0.572 nan 8.210 nan 0.000 0.522 44 K N 6.394 126.783 120.400 -0.018 0.000 2.174 44 K HA 0.689 5.010 4.320 0.001 0.000 0.275 44 K C -0.219 176.373 176.600 -0.013 0.000 1.015 44 K CA -0.540 55.741 56.287 -0.010 0.000 0.933 44 K CB 0.970 33.466 32.500 -0.005 0.000 1.025 44 K HN 0.867 nan 8.250 nan 0.000 0.463 45 A N 4.381 127.199 122.820 -0.003 0.000 2.425 45 A HA 0.241 4.562 4.320 0.001 0.000 0.242 45 A C 0.457 178.037 177.584 -0.008 0.000 1.077 45 A CA -0.570 51.462 52.037 -0.007 0.000 0.781 45 A CB -0.202 18.814 19.000 0.027 0.000 1.020 45 A HN 0.848 nan 8.150 nan 0.000 0.494 46 I N -0.469 120.065 120.570 -0.060 0.000 3.004 46 I HA 0.516 4.686 4.170 0.001 0.000 0.287 46 I C 0.736 176.904 176.117 0.085 0.000 1.144 46 I CA -0.574 60.699 61.300 -0.045 0.000 1.353 46 I CB 0.647 38.542 38.000 -0.175 0.000 1.417 46 I HN 0.725 nan 8.210 nan 0.000 0.602 47 A N 3.863 126.738 122.820 0.092 0.000 2.561 47 A HA 0.370 4.691 4.320 0.001 0.000 0.251 47 A C 1.339 179.061 177.584 0.231 0.000 1.062 47 A CA 0.656 52.770 52.037 0.129 0.000 0.761 47 A CB -1.116 17.938 19.000 0.089 0.000 0.986 47 A HN 1.802 nan 8.150 nan 0.000 0.510 48 G N 1.169 110.078 108.800 0.182 0.000 2.213 48 G HA2 -0.225 3.736 3.960 0.001 0.000 0.236 48 G HA3 -0.225 3.736 3.960 0.001 0.000 0.236 48 G C -0.007 174.932 174.900 0.066 0.000 0.991 48 G CA 0.483 45.654 45.100 0.119 0.000 0.629 48 G HN 0.831 nan 8.290 nan 0.000 0.517 49 Y N 1.262 121.570 120.300 0.013 0.000 2.534 49 Y HA 0.734 5.284 4.550 0.001 0.000 0.329 49 Y C 0.783 176.658 175.900 -0.041 0.000 1.154 49 Y CA -0.489 57.607 58.100 -0.008 0.000 1.192 49 Y CB 2.106 40.560 38.460 -0.010 0.000 1.275 49 Y HN 0.549 nan 8.280 nan 0.000 0.491 50 S N 0.201 115.924 115.700 0.039 0.000 2.685 50 S HA 0.784 5.255 4.470 0.001 0.000 0.282 50 S C -1.393 173.102 174.600 -0.174 0.000 1.159 50 S CA -0.909 57.269 58.200 -0.037 0.000 0.833 50 S CB 1.507 64.698 63.200 -0.015 0.000 1.151 50 S HN 0.471 nan 8.310 nan 0.000 0.485 51 I N 1.881 122.400 120.570 -0.086 0.000 2.382 51 I HA 0.365 4.536 4.170 0.001 0.000 0.286 51 I C -0.445 175.690 176.117 0.031 0.000 1.002 51 I CA -0.440 60.824 61.300 -0.061 0.000 1.135 51 I CB 1.969 39.975 38.000 0.010 0.000 1.288 51 I HN 0.570 nan 8.210 nan 0.000 0.448 52 S N 6.389 122.153 115.700 0.107 0.000 2.499 52 S HA 0.484 4.955 4.470 0.001 0.000 0.279 52 S C -0.408 174.377 174.600 0.308 0.000 1.219 52 S CA -0.782 57.605 58.200 0.311 0.000 1.062 52 S CB 0.996 64.536 63.200 0.566 0.000 0.978 52 S HN 0.440 nan 8.310 nan 0.000 0.489 53 K N 2.018 122.603 120.400 0.307 0.000 2.316 53 K HA 0.669 4.990 4.320 0.001 0.000 0.251 53 K C -1.091 175.733 176.600 0.373 0.000 0.934 53 K CA -0.801 55.614 56.287 0.214 0.000 0.802 53 K CB 1.992 34.597 32.500 0.174 0.000 1.171 53 K HN 0.765 nan 8.250 nan 0.000 0.426 54 W N 0.936 122.277 121.300 0.068 0.000 3.005 54 W HA 0.396 5.057 4.660 0.001 0.000 0.343 54 W C -1.438 175.052 176.519 -0.049 0.000 1.243 54 W CA -0.783 56.575 57.345 0.021 0.000 1.186 54 W CB 0.578 30.043 29.460 0.008 0.000 1.453 54 W HN 0.647 nan 8.180 nan 0.000 0.575 55 E N 1.475 121.775 120.200 0.167 0.000 2.431 55 E HA 0.882 5.233 4.350 0.001 0.000 0.268 55 E C -1.405 175.197 176.600 0.003 0.000 0.953 55 E CA -1.596 54.729 56.400 -0.126 0.000 0.810 55 E CB 2.233 31.716 29.700 -0.361 0.000 1.369 55 E HN 0.984 nan 8.360 nan 0.000 0.440 56 A N 0.669 123.409 122.820 -0.135 0.000 2.465 56 A HA 0.479 4.800 4.320 0.001 0.000 0.292 56 A C -0.978 176.537 177.584 -0.115 0.000 1.041 56 A CA -0.662 51.336 52.037 -0.066 0.000 0.718 56 A CB 1.992 20.979 19.000 -0.022 0.000 1.266 56 A HN 0.382 nan 8.150 nan 0.000 0.403 57 S N 0.967 116.621 115.700 -0.078 0.000 2.565 57 S HA 0.588 5.059 4.470 0.001 0.000 0.274 57 S C 0.913 175.481 174.600 -0.053 0.000 1.309 57 S CA 0.300 58.456 58.200 -0.072 0.000 1.043 57 S CB 0.436 63.606 63.200 -0.050 0.000 0.939 57 S HN 1.712 nan 8.310 nan 0.000 0.504 58 S N 3.489 119.161 115.700 -0.047 0.000 2.624 58 S HA 0.398 4.869 4.470 0.001 0.000 0.263 58 S C -0.669 173.918 174.600 -0.023 0.000 1.287 58 S CA -0.634 57.547 58.200 -0.031 0.000 0.990 58 S CB 0.452 63.639 63.200 -0.021 0.000 0.950 58 S HN 0.705 nan 8.310 nan 0.000 0.561 59 D N 0.495 120.884 120.400 -0.017 0.000 2.269 59 D HA 0.542 5.183 4.640 0.001 0.000 0.244 59 D C 0.209 176.502 176.300 -0.011 0.000 0.992 59 D CA -0.317 53.674 54.000 -0.014 0.000 0.894 59 D CB 1.716 42.509 40.800 -0.012 0.000 1.248 59 D HN 0.870 nan 8.370 nan 0.000 0.468 60 A N 1.252 124.065 122.820 -0.011 0.000 2.583 60 A HA 0.213 4.534 4.320 0.001 0.000 0.231 60 A C 0.119 177.695 177.584 -0.014 0.000 1.065 60 A CA 0.405 52.435 52.037 -0.013 0.000 0.760 60 A CB 0.058 19.051 19.000 -0.012 0.000 1.001 60 A HN 0.621 nan 8.150 nan 0.000 0.509 61 I N 1.366 121.922 120.570 -0.023 0.000 2.571 61 I HA 0.458 4.628 4.170 0.001 0.000 0.289 61 I C 0.215 176.302 176.117 -0.050 0.000 1.115 61 I CA -0.344 60.937 61.300 -0.032 0.000 1.045 61 I CB 2.128 40.107 38.000 -0.035 0.000 1.238 61 I HN 0.868 nan 8.210 nan 0.000 0.424 62 T N 4.107 118.633 114.554 -0.047 0.000 2.913 62 T HA 0.680 5.031 4.350 0.001 0.000 0.287 62 T C 0.579 175.224 174.700 -0.091 0.000 1.008 62 T CA -0.357 61.711 62.100 -0.053 0.000 1.067 62 T CB 1.430 70.280 68.868 -0.030 0.000 0.996 62 T HN 0.867 nan 8.240 nan 0.000 0.513 63 A N 2.830 125.596 122.820 -0.089 0.000 2.603 63 A HA 0.245 4.565 4.320 0.001 0.000 0.235 63 A C 1.331 178.836 177.584 -0.130 0.000 1.035 63 A CA 0.005 51.969 52.037 -0.121 0.000 0.755 63 A CB -0.474 18.484 19.000 -0.070 0.000 0.954 63 A HN 0.999 nan 8.150 nan 0.000 0.511 64 K N -1.586 118.674 120.400 -0.234 0.000 3.495 64 K HA -0.260 4.060 4.320 0.001 0.000 0.315 64 K C 0.566 177.142 176.600 -0.039 0.000 1.301 64 K CA 1.561 57.775 56.287 -0.120 0.000 0.985 64 K CB -2.803 29.727 32.500 0.048 0.000 1.244 64 K HN 1.607 nan 8.250 nan 0.000 0.433 65 A N 0.874 123.625 122.820 -0.114 0.000 2.296 65 A HA 0.537 4.858 4.320 0.001 0.000 0.264 65 A C 0.239 177.862 177.584 0.066 0.000 1.097 65 A CA 0.404 52.441 52.037 0.001 0.000 0.811 65 A CB 0.533 19.525 19.000 -0.013 0.000 1.072 65 A HN 0.162 nan 8.150 nan 0.000 0.495 66 T N 2.400 117.051 114.554 0.162 0.000 3.038 66 T HA 0.275 4.626 4.350 0.001 0.000 0.344 66 T C -0.628 174.210 174.700 0.230 0.000 1.054 66 T CA -0.592 61.672 62.100 0.274 0.000 1.092 66 T CB 0.121 69.224 68.868 0.391 0.000 1.031 66 T HN 0.649 nan 8.240 nan 0.000 0.482 67 N N 1.863 120.663 118.700 0.166 0.000 2.399 67 N HA 0.592 5.333 4.740 0.001 0.000 0.250 67 N C -0.075 175.489 175.510 0.091 0.000 1.272 67 N CA -0.536 52.575 53.050 0.102 0.000 0.928 67 N CB 0.540 39.057 38.487 0.049 0.000 1.158 67 N HN 0.736 nan 8.380 nan 0.000 0.463 68 A N 1.236 124.047 122.820 -0.014 0.000 3.127 68 A HA 0.289 4.610 4.320 0.001 0.000 0.319 68 A C 0.170 177.622 177.584 -0.220 0.000 1.104 68 A CA -0.727 51.178 52.037 -0.219 0.000 0.802 68 A CB -0.297 18.567 19.000 -0.227 0.000 1.193 68 A HN 0.626 nan 8.150 nan 0.000 0.479 69 M N 0.546 120.039 119.600 -0.178 0.000 2.198 69 M HA 0.596 5.077 4.480 0.001 0.000 0.315 69 M C 0.160 176.359 176.300 -0.169 0.000 1.134 69 M CA 0.051 55.272 55.300 -0.132 0.000 1.171 69 M CB 0.415 32.964 32.600 -0.086 0.000 1.413 69 M HN 0.539 nan 8.290 nan 0.000 0.467 70 S N 0.531 116.163 115.700 -0.113 0.000 2.607 70 S HA 0.720 5.191 4.470 0.001 0.000 0.303 70 S C -0.461 174.108 174.600 -0.052 0.000 1.086 70 S CA -0.988 57.149 58.200 -0.105 0.000 0.995 70 S CB 1.383 64.529 63.200 -0.089 0.000 1.084 70 S HN 0.548 nan 8.310 nan 0.000 0.507 71 I N 2.115 122.660 120.570 -0.041 0.000 2.556 71 I HA 0.251 4.421 4.170 0.001 0.000 0.284 71 I C 0.376 176.506 176.117 0.021 0.000 1.114 71 I CA 0.741 62.067 61.300 0.044 0.000 1.418 71 I CB 0.633 38.658 38.000 0.042 0.000 1.394 71 I HN 0.714 nan 8.210 nan 0.000 0.552 72 T N 7.179 121.756 114.554 0.039 0.000 2.864 72 T HA 0.469 4.820 4.350 0.001 0.000 0.299 72 T C -0.183 174.301 174.700 -0.360 0.000 1.011 72 T CA -0.642 61.387 62.100 -0.119 0.000 0.975 72 T CB 0.531 69.331 68.868 -0.113 0.000 0.962 72 T HN 0.084 nan 8.240 nan 0.000 0.448 73 L N 4.683 125.672 121.223 -0.390 0.000 2.483 73 L HA 0.288 4.629 4.340 0.001 0.000 0.276 73 L C -1.924 174.549 176.870 -0.662 0.000 1.213 73 L CA -1.217 53.232 54.840 -0.652 0.000 0.843 73 L CB -0.467 41.358 42.059 -0.390 0.000 1.107 73 L HN 0.375 nan 8.230 nan 0.000 0.487 74 P HA 0.049 nan 4.420 nan 0.000 0.275 74 P C 0.632 177.790 177.300 -0.236 0.000 1.228 74 P CA -0.252 62.578 63.100 -0.450 0.000 0.786 74 P CB 0.440 31.919 31.700 -0.368 0.000 0.927 75 H N 2.761 121.713 119.070 -0.196 0.000 2.292 75 H HA -0.233 4.324 4.556 0.002 0.000 0.292 75 H C 0.972 176.231 175.328 -0.116 0.000 1.100 75 H CA 2.417 58.383 56.048 -0.136 0.000 1.238 75 H CB -0.068 29.638 29.762 -0.094 0.000 1.355 75 H HN 0.447 nan 8.280 nan 0.000 0.484 76 E N 0.374 120.635 120.200 0.102 0.000 2.273 76 E HA -0.115 4.236 4.350 0.001 0.000 0.198 76 E C 2.224 178.796 176.600 -0.046 0.000 1.002 76 E CA 0.817 57.253 56.400 0.059 0.000 0.828 76 E CB -0.221 29.507 29.700 0.047 0.000 0.747 76 E HN 0.502 nan 8.360 nan 0.000 0.491 77 L N -0.169 120.979 121.223 -0.124 0.000 2.640 77 L HA 0.162 4.503 4.340 0.001 0.000 0.230 77 L C 1.332 178.081 176.870 -0.201 0.000 1.123 77 L CA 0.025 54.760 54.840 -0.174 0.000 0.900 77 L CB 0.289 42.219 42.059 -0.216 0.000 1.146 77 L HN -0.008 nan 8.230 nan 0.000 0.484 78 S N -0.370 115.189 115.700 -0.234 0.000 2.522 78 S HA -0.034 4.436 4.470 0.001 0.000 0.227 78 S C 1.194 175.675 174.600 -0.198 0.000 0.986 78 S CA 0.306 58.355 58.200 -0.252 0.000 0.929 78 S CB -0.144 62.837 63.200 -0.366 0.000 0.769 78 S HN 0.579 nan 8.310 nan 0.000 0.529 79 S N 1.392 116.994 115.700 -0.163 0.000 2.580 79 S HA 0.164 4.634 4.470 0.001 0.000 0.266 79 S C 0.891 175.430 174.600 -0.103 0.000 1.354 79 S CA -0.393 57.737 58.200 -0.116 0.000 1.008 79 S CB 0.641 63.791 63.200 -0.082 0.000 0.898 79 S HN 0.090 nan 8.310 nan 0.000 0.555 80 E N 0.926 121.078 120.200 -0.081 0.000 2.072 80 E HA -0.046 4.305 4.350 0.001 0.000 0.191 80 E C 1.878 178.436 176.600 -0.070 0.000 0.985 80 E CA 1.239 57.597 56.400 -0.071 0.000 0.801 80 E CB -0.287 29.380 29.700 -0.055 0.000 0.750 80 E HN 0.756 nan 8.360 nan 0.000 0.452 81 K N 0.624 120.984 120.400 -0.066 0.000 2.063 81 K HA -0.116 4.205 4.320 0.001 0.000 0.208 81 K C 1.459 178.007 176.600 -0.087 0.000 1.048 81 K CA 1.593 57.840 56.287 -0.067 0.000 0.928 81 K CB -0.127 32.336 32.500 -0.061 0.000 0.713 81 K HN 0.064 nan 8.250 nan 0.000 0.442 82 N N 0.356 118.994 118.700 -0.103 0.000 2.251 82 N HA -0.044 4.697 4.740 0.001 0.000 0.181 82 N C 1.002 176.428 175.510 -0.140 0.000 1.019 82 N CA 0.820 53.789 53.050 -0.135 0.000 0.862 82 N CB -0.061 38.335 38.487 -0.151 0.000 0.992 82 N HN 0.197 nan 8.380 nan 0.000 0.429 83 K N 1.024 121.351 120.400 -0.122 0.000 2.589 83 K HA -0.078 4.242 4.320 0.001 0.000 0.195 83 K C 0.391 176.942 176.600 -0.082 0.000 1.040 83 K CA 0.742 56.964 56.287 -0.108 0.000 0.950 83 K CB 0.010 32.451 32.500 -0.097 0.000 0.781 83 K HN 0.372 nan 8.250 nan 0.000 0.486 84 E N 0.077 120.228 120.200 -0.081 0.000 2.583 84 E HA 0.122 4.472 4.350 0.001 0.000 0.213 84 E C -0.522 176.044 176.600 -0.056 0.000 0.989 84 E CA -0.218 56.148 56.400 -0.057 0.000 0.991 84 E CB 0.531 30.201 29.700 -0.049 0.000 1.040 84 E HN 0.142 nan 8.360 nan 0.000 0.481 85 L N 2.258 123.430 121.223 -0.084 0.000 2.410 85 L HA 0.145 4.486 4.340 0.001 0.000 0.273 85 L C 0.500 177.360 176.870 -0.016 0.000 1.152 85 L CA 0.018 54.809 54.840 -0.082 0.000 0.855 85 L CB 0.469 42.435 42.059 -0.154 0.000 1.129 85 L HN -0.138 nan 8.230 nan 0.000 0.463 86 K N 2.471 122.880 120.400 0.015 0.000 2.350 86 K HA 0.270 4.591 4.320 0.001 0.000 0.279 86 K C -0.511 176.230 176.600 0.234 0.000 1.027 86 K CA -0.467 55.882 56.287 0.103 0.000 0.969 86 K CB 1.386 33.952 32.500 0.110 0.000 0.954 86 K HN 0.284 nan 8.250 nan 0.000 0.474 87 V N 2.170 122.229 119.914 0.242 0.000 2.785 87 V HA 0.208 4.329 4.120 0.001 0.000 0.300 87 V C 1.060 177.329 176.094 0.292 0.000 1.062 87 V CA 0.111 62.589 62.300 0.297 0.000 1.029 87 V CB 1.521 33.484 31.823 0.233 0.000 1.024 87 V HN 1.078 nan 8.190 nan 0.000 0.477 88 G N 3.482 112.424 108.800 0.237 0.000 2.694 88 G HA2 0.298 4.258 3.960 0.001 0.000 0.212 88 G HA3 0.298 4.258 3.960 0.001 0.000 0.212 88 G C 0.140 175.088 174.900 0.080 0.000 2.030 88 G CA -0.490 44.642 45.100 0.053 0.000 0.731 88 G HN 0.530 nan 8.290 nan 0.000 0.795 89 R N -0.996 119.536 120.500 0.053 0.000 2.573 89 R HA 0.667 5.008 4.340 0.001 0.000 0.272 89 R C -1.358 175.040 176.300 0.164 0.000 1.009 89 R CA -0.436 55.722 56.100 0.097 0.000 1.059 89 R CB 2.229 32.553 30.300 0.040 0.000 1.112 89 R HN 0.167 nan 8.270 nan 0.000 0.517 90 V N 2.857 122.916 119.914 0.242 0.000 2.623 90 V HA 0.327 4.448 4.120 0.001 0.000 0.304 90 V C -1.242 175.036 176.094 0.306 0.000 1.054 90 V CA -0.822 61.635 62.300 0.261 0.000 0.882 90 V CB 1.843 33.871 31.823 0.342 0.000 1.002 90 V HN 0.461 nan 8.190 nan 0.000 0.424 91 L N 5.639 126.984 121.223 0.204 0.000 2.334 91 L HA 0.801 5.142 4.340 0.001 0.000 0.276 91 L C -1.064 175.944 176.870 0.231 0.000 1.014 91 L CA -0.270 54.702 54.840 0.220 0.000 0.815 91 L CB 1.641 43.803 42.059 0.172 0.000 1.268 91 L HN 0.691 nan 8.230 nan 0.000 0.428 92 L N 5.676 127.069 121.223 0.282 0.000 2.409 92 L HA 0.678 5.019 4.340 0.001 0.000 0.272 92 L C -1.715 175.349 176.870 0.323 0.000 0.980 92 L CA -0.327 54.648 54.840 0.226 0.000 0.826 92 L CB 1.315 43.516 42.059 0.237 0.000 1.268 92 L HN 0.863 nan 8.230 nan 0.000 0.407 93 W N 4.421 125.774 121.300 0.089 0.000 3.062 93 W HA 0.636 5.297 4.660 0.001 0.000 0.336 93 W C -2.452 174.157 176.519 0.149 0.000 1.224 93 W CA -1.172 56.228 57.345 0.091 0.000 1.159 93 W CB 1.105 30.590 29.460 0.041 0.000 1.454 93 W HN 0.309 nan 8.180 nan 0.000 0.569 94 L N 1.857 123.299 121.223 0.365 0.000 2.334 94 L HA 0.795 5.136 4.340 0.001 0.000 0.276 94 L C 0.466 177.518 176.870 0.303 0.000 1.014 94 L CA -0.886 54.077 54.840 0.206 0.000 0.815 94 L CB 1.980 44.137 42.059 0.164 0.000 1.268 94 L HN 0.681 nan 8.230 nan 0.000 0.428 95 G N 3.470 112.381 108.800 0.185 0.000 2.533 95 G HA2 0.675 4.636 3.960 0.001 0.000 0.310 95 G HA3 0.675 4.636 3.960 0.001 0.000 0.310 95 G C -0.839 174.136 174.900 0.125 0.000 1.266 95 G CA -0.356 44.879 45.100 0.224 0.000 0.967 95 G HN 0.349 nan 8.290 nan 0.000 0.493 96 L N 2.267 123.563 121.223 0.121 0.000 2.333 96 L HA 0.524 4.865 4.340 0.001 0.000 0.269 96 L C -0.167 176.744 176.870 0.067 0.000 1.010 96 L CA -1.371 53.516 54.840 0.078 0.000 0.818 96 L CB 1.811 43.913 42.059 0.073 0.000 1.306 96 L HN 0.101 nan 8.230 nan 0.000 0.430 97 L N 2.217 123.468 121.223 0.047 0.000 2.456 97 L HA 0.131 4.472 4.340 0.001 0.000 0.272 97 L C -1.234 175.659 176.870 0.039 0.000 1.189 97 L CA -1.106 53.759 54.840 0.040 0.000 0.846 97 L CB 0.347 42.423 42.059 0.028 0.000 1.111 97 L HN 0.373 nan 8.230 nan 0.000 0.475 98 P HA -0.161 nan 4.420 nan 0.000 0.216 98 P C 1.662 178.978 177.300 0.026 0.000 1.150 98 P CA 1.507 64.627 63.100 0.033 0.000 0.843 98 P CB 0.275 31.993 31.700 0.029 0.000 0.787 99 S N -1.152 114.562 115.700 0.022 0.000 2.382 99 S HA -0.078 4.393 4.470 0.001 0.000 0.228 99 S C 1.058 175.667 174.600 0.015 0.000 1.027 99 S CA 0.403 58.613 58.200 0.017 0.000 0.991 99 S CB -1.716 61.492 63.200 0.013 0.000 0.823 99 S HN -0.081 nan 8.310 nan 0.000 0.469 100 V N 3.283 123.208 119.914 0.018 0.000 2.613 100 V HA 0.224 4.345 4.120 0.001 0.000 0.289 100 V C 0.895 176.998 176.094 0.015 0.000 0.985 100 V CA 0.332 62.641 62.300 0.015 0.000 1.181 100 V CB -1.813 30.022 31.823 0.021 0.000 0.883 100 V HN 0.683 nan 8.190 nan 0.000 0.465 101 A N 4.802 127.626 122.820 0.007 0.000 2.256 101 A HA 0.962 5.283 4.320 0.001 0.000 0.318 101 A C 0.780 178.366 177.584 0.003 0.000 1.103 101 A CA 0.268 52.310 52.037 0.007 0.000 0.860 101 A CB 1.003 20.006 19.000 0.004 0.000 1.182 101 A HN 2.110 nan 8.150 nan 0.000 0.501 102 G N -0.431 108.373 108.800 0.007 0.000 2.582 102 G HA2 0.049 4.010 3.960 0.001 0.000 0.222 102 G HA3 0.049 4.010 3.960 0.001 0.000 0.222 102 G C -0.296 174.618 174.900 0.023 0.000 1.311 102 G CA 0.014 45.117 45.100 0.005 0.000 0.915 102 G HN 1.070 nan 8.290 nan 0.000 0.528 103 R N -0.345 120.176 120.500 0.034 0.000 2.480 103 R HA 0.643 4.984 4.340 0.001 0.000 0.306 103 R C -0.426 175.931 176.300 0.096 0.000 0.958 103 R CA -0.940 55.203 56.100 0.072 0.000 0.861 103 R CB 0.715 31.075 30.300 0.100 0.000 1.171 103 R HN 0.499 nan 8.270 nan 0.000 0.445 104 I N 3.488 124.121 120.570 0.105 0.000 2.493 104 I HA 0.455 4.625 4.170 0.001 0.000 0.298 104 I C -0.301 175.926 176.117 0.183 0.000 0.998 104 I CA -0.767 60.614 61.300 0.135 0.000 1.137 104 I CB 1.681 39.742 38.000 0.101 0.000 1.310 104 I HN 0.589 nan 8.210 nan 0.000 0.445 105 K N 3.545 124.096 120.400 0.252 0.000 2.469 105 K HA 0.910 5.231 4.320 0.001 0.000 0.254 105 K C -1.188 175.689 176.600 0.462 0.000 0.939 105 K CA -0.709 55.738 56.287 0.267 0.000 0.812 105 K CB 3.247 35.770 32.500 0.038 0.000 1.301 105 K HN 0.791 nan 8.250 nan 0.000 0.433 106 A N 0.790 123.912 122.820 0.503 0.000 2.606 106 A HA 0.864 5.185 4.320 0.001 0.000 0.293 106 A C -1.290 176.469 177.584 0.292 0.000 1.082 106 A CA -0.704 51.586 52.037 0.421 0.000 0.685 106 A CB 0.979 20.128 19.000 0.248 0.000 1.284 106 A HN 1.039 nan 8.150 nan 0.000 0.408 107 C N -1.270 118.105 119.300 0.125 0.000 3.275 107 C HA 0.789 5.250 4.460 0.001 0.000 0.340 107 C C -1.447 173.601 174.990 0.097 0.000 1.366 107 C CA -0.673 58.421 59.018 0.127 0.000 1.227 107 C CB 0.634 28.338 27.740 -0.059 0.000 1.512 107 C HN 1.087 nan 8.230 nan 0.000 0.461 108 V N 1.736 121.713 119.914 0.105 0.000 2.448 108 V HA 0.906 5.027 4.120 0.001 0.000 0.295 108 V C 0.493 176.614 176.094 0.045 0.000 1.025 108 V CA 0.786 63.053 62.300 -0.056 0.000 0.859 108 V CB 0.971 32.597 31.823 -0.328 0.000 0.988 108 V HN 1.705 nan 8.190 nan 0.000 0.431 109 A N 3.892 126.786 122.820 0.122 0.000 2.599 109 A HA 0.755 5.076 4.320 0.001 0.000 0.290 109 A C -0.719 176.970 177.584 0.175 0.000 1.101 109 A CA -0.826 51.307 52.037 0.160 0.000 0.674 109 A CB 1.160 20.206 19.000 0.076 0.000 1.277 109 A HN 0.696 nan 8.150 nan 0.000 0.419 110 E N 0.847 121.129 120.200 0.137 0.000 2.392 110 E HA 0.201 4.552 4.350 0.001 0.000 0.259 110 E C -0.664 176.030 176.600 0.157 0.000 1.108 110 E CA -0.379 56.087 56.400 0.110 0.000 0.916 110 E CB 0.421 30.169 29.700 0.080 0.000 0.989 110 E HN 0.436 nan 8.360 nan 0.000 0.432 111 K N 1.856 122.333 120.400 0.129 0.000 2.504 111 K HA -0.124 4.197 4.320 0.001 0.000 0.278 111 K C -0.150 176.534 176.600 0.140 0.000 1.025 111 K CA 0.676 57.063 56.287 0.166 0.000 1.093 111 K CB 0.201 32.752 32.500 0.085 0.000 0.873 111 K HN 0.258 nan 8.250 nan 0.000 0.483 112 Q N 1.522 121.433 119.800 0.186 0.000 2.266 112 Q HA 0.388 4.729 4.340 0.001 0.000 0.261 112 Q C 0.365 176.397 176.000 0.054 0.000 0.985 112 Q CA -0.056 55.770 55.803 0.037 0.000 0.873 112 Q CB 1.840 30.477 28.738 -0.169 0.000 1.306 112 Q HN 0.654 nan 8.270 nan 0.000 0.447 113 A N 2.678 125.511 122.820 0.022 0.000 1.902 113 A HA -0.090 4.231 4.320 0.001 0.000 0.217 113 A C 0.422 178.025 177.584 0.032 0.000 1.181 113 A CA 1.268 53.322 52.037 0.028 0.000 0.623 113 A CB 0.035 19.044 19.000 0.016 0.000 0.818 113 A HN 0.571 nan 8.150 nan 0.000 0.443 114 Q N -1.842 117.963 119.800 0.008 0.000 2.339 114 Q HA 0.689 5.029 4.340 0.001 0.000 0.268 114 Q C 0.578 176.567 176.000 -0.018 0.000 1.027 114 Q CA 0.300 56.111 55.803 0.014 0.000 0.759 114 Q CB 1.480 30.222 28.738 0.007 0.000 1.244 114 Q HN 0.300 nan 8.270 nan 0.000 0.464 115 A N 3.832 126.684 122.820 0.053 0.000 1.869 115 A HA -0.262 4.059 4.320 0.001 0.000 0.218 115 A C 1.563 179.147 177.584 -0.001 0.000 1.203 115 A CA 1.917 53.991 52.037 0.062 0.000 0.638 115 A CB -0.497 18.671 19.000 0.280 0.000 0.831 115 A HN 0.863 nan 8.150 nan 0.000 0.450 116 E N -0.546 119.719 120.200 0.109 0.000 2.113 116 E HA -0.319 4.032 4.350 0.001 0.000 0.210 116 E C 2.279 178.948 176.600 0.114 0.000 1.040 116 E CA 1.632 58.114 56.400 0.136 0.000 0.847 116 E CB -0.646 29.098 29.700 0.075 0.000 0.755 116 E HN 0.638 nan 8.360 nan 0.000 0.459 117 A N 1.152 123.975 122.820 0.004 0.000 2.076 117 A HA -0.108 4.213 4.320 0.001 0.000 0.220 117 A C 2.396 179.922 177.584 -0.097 0.000 1.160 117 A CA 1.836 53.855 52.037 -0.030 0.000 0.653 117 A CB -0.490 18.481 19.000 -0.048 0.000 0.801 117 A HN 0.308 nan 8.150 nan 0.000 0.455 118 A N -0.572 122.079 122.820 -0.281 0.000 1.917 118 A HA -0.132 4.188 4.320 0.001 0.000 0.219 118 A C 1.807 179.203 177.584 -0.313 0.000 1.182 118 A CA 1.660 53.408 52.037 -0.481 0.000 0.633 118 A CB -0.866 17.473 19.000 -1.101 0.000 0.819 118 A HN 0.536 nan 8.150 nan 0.000 0.448 119 F N -0.014 119.868 119.950 -0.113 0.000 2.494 119 F HA -0.113 4.414 4.527 0.001 0.000 0.298 119 F C 2.517 178.288 175.800 -0.048 0.000 1.106 119 F CA 1.407 59.376 58.000 -0.053 0.000 1.452 119 F CB -0.206 38.749 39.000 -0.074 0.000 1.085 119 F HN 0.334 nan 8.300 nan 0.000 0.569 120 Q N -0.456 119.393 119.800 0.082 0.000 2.398 120 Q HA 0.010 4.351 4.340 0.001 0.000 0.204 120 Q C 1.859 177.867 176.000 0.013 0.000 0.932 120 Q CA 1.091 56.918 55.803 0.040 0.000 0.916 120 Q CB 0.384 29.133 28.738 0.018 0.000 1.024 120 Q HN 0.495 nan 8.270 nan 0.000 0.504 121 V N -4.619 115.290 119.914 -0.008 0.000 3.548 121 V HA 0.443 4.564 4.120 0.001 0.000 0.279 121 V C 0.750 176.847 176.094 0.005 0.000 1.446 121 V CA -0.139 62.156 62.300 -0.008 0.000 1.023 121 V CB 0.036 31.847 31.823 -0.021 0.000 0.820 121 V HN 0.046 nan 8.190 nan 0.000 0.438 122 A N 1.092 123.913 122.820 0.002 0.000 2.511 122 A HA 0.474 4.795 4.320 0.001 0.000 0.242 122 A C 0.865 178.501 177.584 0.086 0.000 1.069 122 A CA 0.045 52.122 52.037 0.067 0.000 0.763 122 A CB 0.001 19.026 19.000 0.042 0.000 1.001 122 A HN 0.539 nan 8.150 nan 0.000 0.498 123 L N 0.946 122.248 121.223 0.133 0.000 2.627 123 L HA 0.280 4.621 4.340 0.001 0.000 0.233 123 L C 0.914 177.736 176.870 -0.079 0.000 1.144 123 L CA 0.819 55.677 54.840 0.031 0.000 0.892 123 L CB -0.876 41.192 42.059 0.015 0.000 1.039 123 L HN 0.852 nan 8.230 nan 0.000 0.442 124 A N -0.653 122.114 122.820 -0.088 0.000 2.590 124 A HA 0.656 4.977 4.320 0.001 0.000 0.296 124 A C -1.383 176.157 177.584 -0.073 0.000 1.050 124 A CA -0.432 51.453 52.037 -0.254 0.000 0.697 124 A CB 1.479 20.034 19.000 -0.741 0.000 1.277 124 A HN -0.207 nan 8.150 nan 0.000 0.411 125 V N 0.694 120.602 119.914 -0.010 0.000 2.733 125 V HA 0.720 4.840 4.120 0.001 0.000 0.306 125 V C 0.361 176.526 176.094 0.119 0.000 1.084 125 V CA -0.192 62.183 62.300 0.125 0.000 0.905 125 V CB 1.798 33.748 31.823 0.211 0.000 1.010 125 V HN 1.825 nan 8.190 nan 0.000 0.424 126 A N 2.803 125.727 122.820 0.173 0.000 2.309 126 A HA 0.658 4.979 4.320 0.001 0.000 0.290 126 A C -0.437 177.249 177.584 0.171 0.000 1.206 126 A CA -0.048 52.084 52.037 0.159 0.000 0.850 126 A CB 0.297 19.410 19.000 0.189 0.000 1.118 126 A HN 0.790 nan 8.150 nan 0.000 0.523 127 D N 2.111 122.586 120.400 0.126 0.000 2.620 127 D HA 0.230 4.871 4.640 0.001 0.000 0.252 127 D C 1.163 177.518 176.300 0.091 0.000 1.207 127 D CA 0.202 54.267 54.000 0.109 0.000 0.884 127 D CB 1.686 42.532 40.800 0.076 0.000 1.262 127 D HN 0.409 nan 8.370 nan 0.000 0.552 128 S N 1.793 117.552 115.700 0.097 0.000 2.465 128 S HA -0.185 4.286 4.470 0.001 0.000 0.241 128 S C 1.609 176.245 174.600 0.061 0.000 1.000 128 S CA 1.318 59.567 58.200 0.083 0.000 0.964 128 S CB -0.272 62.978 63.200 0.083 0.000 0.763 128 S HN 0.385 nan 8.310 nan 0.000 0.512 129 S N 0.456 116.187 115.700 0.053 0.000 2.528 129 S HA 0.218 4.689 4.470 0.001 0.000 0.219 129 S C 0.687 175.304 174.600 0.029 0.000 0.985 129 S CA -0.442 57.780 58.200 0.037 0.000 0.914 129 S CB -0.123 63.096 63.200 0.031 0.000 0.776 129 S HN 0.287 nan 8.310 nan 0.000 0.526 130 K N 1.449 121.868 120.400 0.032 0.000 2.098 130 K HA 0.340 4.661 4.320 0.001 0.000 0.244 130 K C 0.980 177.591 176.600 0.019 0.000 1.014 130 K CA -0.596 55.705 56.287 0.022 0.000 0.917 130 K CB 0.362 32.876 32.500 0.023 0.000 1.072 130 K HN 0.027 nan 8.250 nan 0.000 0.477 131 E N 0.391 120.596 120.200 0.008 0.000 2.077 131 E HA -0.070 4.281 4.350 0.001 0.000 0.193 131 E C 0.194 176.794 176.600 -0.000 0.000 0.989 131 E CA 1.043 57.443 56.400 0.001 0.000 0.800 131 E CB 0.158 29.854 29.700 -0.007 0.000 0.746 131 E HN 0.197 nan 8.360 nan 0.000 0.452 132 V N 1.950 121.864 119.914 -0.000 0.000 2.334 132 V HA 0.129 4.250 4.120 0.001 0.000 0.281 132 V C 0.163 176.271 176.094 0.024 0.000 1.016 132 V CA -0.426 61.872 62.300 -0.004 0.000 0.832 132 V CB 1.794 33.604 31.823 -0.021 0.000 0.999 132 V HN -0.187 nan 8.190 nan 0.000 0.439 133 V N 5.006 124.949 119.914 0.049 0.000 2.071 133 V HA 0.684 4.805 4.120 0.001 0.000 0.254 133 V C 0.625 176.803 176.094 0.141 0.000 1.456 133 V CA 0.350 62.708 62.300 0.096 0.000 1.383 133 V CB -0.285 31.610 31.823 0.122 0.000 1.433 133 V HN 0.980 nan 8.190 nan 0.000 0.499 134 A N 2.512 125.396 122.820 0.106 0.000 2.609 134 A HA 0.967 5.288 4.320 0.001 0.000 0.291 134 A C -0.753 176.873 177.584 0.070 0.000 1.096 134 A CA -0.224 51.896 52.037 0.138 0.000 0.684 134 A CB 1.862 20.925 19.000 0.104 0.000 1.282 134 A HN 0.967 nan 8.150 nan 0.000 0.412 135 A N 0.681 123.546 122.820 0.074 0.000 2.332 135 A HA 0.661 4.981 4.320 0.001 0.000 0.300 135 A C -0.737 176.763 177.584 -0.140 0.000 1.153 135 A CA -0.339 51.648 52.037 -0.084 0.000 0.764 135 A CB 0.689 19.664 19.000 -0.043 0.000 1.174 135 A HN 1.494 nan 8.150 nan 0.000 0.467 136 M N 3.511 122.973 119.600 -0.230 0.000 2.047 136 M HA 0.504 4.985 4.480 0.001 0.000 0.342 136 M C -1.921 174.220 176.300 -0.264 0.000 1.058 136 M CA -0.589 54.630 55.300 -0.136 0.000 0.991 136 M CB -0.273 32.285 32.600 -0.071 0.000 1.474 136 M HN 0.489 nan 8.290 nan 0.000 0.419 137 Y N 4.153 124.474 120.300 0.035 0.000 2.600 137 Y HA 0.234 4.785 4.550 0.001 0.000 0.351 137 Y C 1.584 177.456 175.900 -0.047 0.000 1.042 137 Y CA -0.042 58.037 58.100 -0.035 0.000 1.333 137 Y CB -0.027 38.419 38.460 -0.023 0.000 1.172 137 Y HN 0.707 nan 8.280 nan 0.000 0.517 138 T N 0.675 115.229 114.554 0.000 0.000 2.821 138 T HA -0.127 4.224 4.350 0.001 0.000 0.267 138 T C 0.826 175.518 174.700 -0.014 0.000 1.046 138 T CA 1.782 63.876 62.100 -0.009 0.000 1.139 138 T CB 0.017 68.862 68.868 -0.039 0.000 0.871 138 T HN 0.643 nan 8.240 nan 0.000 0.454 139 D N -0.829 119.543 120.400 -0.047 0.000 2.490 139 D HA 0.320 4.961 4.640 0.001 0.000 0.246 139 D C 1.915 178.132 176.300 -0.139 0.000 1.196 139 D CA 0.274 54.238 54.000 -0.060 0.000 0.812 139 D CB 0.183 40.953 40.800 -0.049 0.000 1.191 139 D HN 0.271 nan 8.370 nan 0.000 0.531 140 A N 0.738 123.395 122.820 -0.272 0.000 1.958 140 A HA -0.177 4.144 4.320 0.001 0.000 0.221 140 A C 1.382 178.510 177.584 -0.760 0.000 1.178 140 A CA 1.426 53.097 52.037 -0.610 0.000 0.642 140 A CB -0.702 17.733 19.000 -0.942 0.000 0.816 140 A HN 0.244 nan 8.150 nan 0.000 0.453 141 F N -1.772 118.208 119.950 0.050 0.000 2.729 141 F HA 0.298 4.825 4.527 0.001 0.000 0.315 141 F C 0.762 176.591 175.800 0.049 0.000 1.102 141 F CA -0.680 57.337 58.000 0.030 0.000 1.204 141 F CB 0.281 39.283 39.000 0.004 0.000 1.052 141 F HN -0.014 nan 8.300 nan 0.000 0.551 142 R N 1.256 121.830 120.500 0.123 0.000 2.484 142 R HA 0.339 4.680 4.340 0.001 0.000 0.293 142 R C 1.231 177.595 176.300 0.106 0.000 1.023 142 R CA 1.450 57.614 56.100 0.106 0.000 1.037 142 R CB 0.167 30.494 30.300 0.043 0.000 0.951 142 R HN 0.523 nan 8.270 nan 0.000 0.418 143 G N 2.298 111.174 108.800 0.127 0.000 2.308 143 G HA2 -0.309 3.652 3.960 0.001 0.000 0.221 143 G HA3 -0.309 3.652 3.960 0.001 0.000 0.221 143 G C 0.259 175.224 174.900 0.108 0.000 1.032 143 G CA 0.028 45.192 45.100 0.108 0.000 0.623 143 G HN 0.944 nan 8.290 nan 0.000 0.506 144 A N 0.141 123.039 122.820 0.129 0.000 2.281 144 A HA 0.737 5.058 4.320 0.001 0.000 0.271 144 A C 0.948 178.590 177.584 0.098 0.000 1.196 144 A CA 1.732 53.836 52.037 0.112 0.000 0.807 144 A CB 0.018 19.104 19.000 0.144 0.000 1.138 144 A HN 2.018 nan 8.150 nan 0.000 0.506 145 T N -2.446 112.145 114.554 0.062 0.000 2.901 145 T HA 0.619 4.970 4.350 0.001 0.000 0.293 145 T C -0.081 174.630 174.700 0.018 0.000 1.084 145 T CA -0.819 61.306 62.100 0.041 0.000 1.008 145 T CB 0.404 69.279 68.868 0.011 0.000 1.170 145 T HN 0.520 nan 8.240 nan 0.000 0.509 146 L N 1.230 122.451 121.223 -0.004 0.000 2.472 146 L HA 0.383 4.724 4.340 0.001 0.000 0.273 146 L C 2.031 178.874 176.870 -0.045 0.000 1.254 146 L CA 1.049 55.874 54.840 -0.025 0.000 0.823 146 L CB -0.561 41.444 42.059 -0.089 0.000 1.096 146 L HN 1.249 nan 8.230 nan 0.000 0.521 147 G N 0.054 108.820 108.800 -0.057 0.000 2.640 147 G HA2 -0.342 3.619 3.960 0.001 0.000 0.226 147 G HA3 -0.342 3.619 3.960 0.001 0.000 0.226 147 G C 0.708 175.578 174.900 -0.051 0.000 1.222 147 G CA 0.475 45.537 45.100 -0.063 0.000 0.729 147 G HN 0.697 nan 8.290 nan 0.000 0.516 148 D N 1.016 121.394 120.400 -0.038 0.000 2.178 148 D HA 0.062 4.703 4.640 0.001 0.000 0.202 148 D C 2.595 178.855 176.300 -0.067 0.000 0.974 148 D CA 1.044 55.023 54.000 -0.034 0.000 0.841 148 D CB -0.272 40.523 40.800 -0.008 0.000 0.953 148 D HN 0.504 nan 8.370 nan 0.000 0.478 149 L N 0.085 121.259 121.223 -0.082 0.000 2.265 149 L HA -0.118 4.222 4.340 0.001 0.000 0.215 149 L C 2.030 178.843 176.870 -0.095 0.000 1.117 149 L CA 0.519 55.282 54.840 -0.129 0.000 0.782 149 L CB -0.374 41.646 42.059 -0.064 0.000 0.914 149 L HN 0.132 nan 8.230 nan 0.000 0.441 150 L N -0.285 120.897 121.223 -0.069 0.000 2.217 150 L HA -0.123 4.218 4.340 0.001 0.000 0.211 150 L C 1.755 178.588 176.870 -0.063 0.000 1.107 150 L CA 0.704 55.505 54.840 -0.064 0.000 0.783 150 L CB -0.375 41.644 42.059 -0.066 0.000 0.919 150 L HN 0.355 nan 8.230 nan 0.000 0.442 151 N N -0.328 118.336 118.700 -0.060 0.000 2.398 151 N HA 0.163 4.904 4.740 0.001 0.000 0.188 151 N C 0.415 175.895 175.510 -0.049 0.000 1.122 151 N CA 0.355 53.379 53.050 -0.044 0.000 0.866 151 N CB 0.444 38.915 38.487 -0.027 0.000 0.970 151 N HN 0.268 nan 8.380 nan 0.000 0.462 152 L N 0.244 121.413 121.223 -0.090 0.000 2.416 152 L HA 0.364 4.705 4.340 0.001 0.000 0.263 152 L C 0.414 177.215 176.870 -0.116 0.000 1.065 152 L CA -0.624 54.152 54.840 -0.107 0.000 0.798 152 L CB 0.850 42.768 42.059 -0.235 0.000 1.267 152 L HN -0.100 nan 8.230 nan 0.000 0.467 153 Q N 0.583 120.306 119.800 -0.129 0.000 2.456 153 Q HA 0.539 4.880 4.340 0.001 0.000 0.284 153 Q C -1.396 174.414 176.000 -0.316 0.000 1.061 153 Q CA -0.680 54.961 55.803 -0.271 0.000 0.799 153 Q CB 3.296 31.761 28.738 -0.454 0.000 1.445 153 Q HN 0.458 nan 8.270 nan 0.000 0.411 154 I N 2.142 122.486 120.570 -0.377 0.000 2.359 154 I HA 0.280 4.451 4.170 0.001 0.000 0.284 154 I C -1.112 174.804 176.117 -0.335 0.000 1.018 154 I CA -0.568 60.586 61.300 -0.243 0.000 1.173 154 I CB 0.533 38.450 38.000 -0.138 0.000 1.326 154 I HN 0.434 nan 8.210 nan 0.000 0.462 155 Y N 6.494 126.768 120.300 -0.044 0.000 2.316 155 Y HA 0.449 5.000 4.550 0.002 0.000 0.331 155 Y C -0.170 175.833 175.900 0.171 0.000 1.083 155 Y CA -0.601 57.514 58.100 0.025 0.000 1.206 155 Y CB 1.151 39.553 38.460 -0.098 0.000 1.195 155 Y HN 0.380 nan 8.280 nan 0.000 0.497 156 L N 5.743 127.181 121.223 0.357 0.000 2.372 156 L HA 0.429 4.770 4.340 0.001 0.000 0.274 156 L C -1.650 175.445 176.870 0.375 0.000 0.988 156 L CA -1.059 53.989 54.840 0.347 0.000 0.833 156 L CB 0.696 42.851 42.059 0.161 0.000 1.236 156 L HN 0.602 nan 8.230 nan 0.000 0.410 157 Y N 4.604 125.049 120.300 0.242 0.000 2.487 157 Y HA 0.863 5.414 4.550 0.001 0.000 0.337 157 Y C -0.747 175.162 175.900 0.015 0.000 1.076 157 Y CA -0.406 57.731 58.100 0.062 0.000 1.115 157 Y CB 1.879 40.237 38.460 -0.169 0.000 1.235 157 Y HN 0.793 nan 8.280 nan 0.000 0.468 158 A N 2.301 124.615 122.820 -0.842 0.000 2.455 158 A HA 0.426 4.747 4.320 0.001 0.000 0.300 158 A C 0.138 177.140 177.584 -0.970 0.000 1.040 158 A CA -0.169 51.496 52.037 -0.620 0.000 0.697 158 A CB 0.939 19.775 19.000 -0.273 0.000 1.265 158 A HN 1.027 nan 8.150 nan 0.000 0.407 159 S N 1.007 116.414 115.700 -0.488 0.000 2.489 159 S HA 0.101 4.572 4.470 0.001 0.000 0.228 159 S C 0.382 174.885 174.600 -0.162 0.000 0.995 159 S CA 0.947 59.000 58.200 -0.245 0.000 0.934 159 S CB -0.180 63.035 63.200 0.025 0.000 0.771 159 S HN 0.738 nan 8.310 nan 0.000 0.522 160 E N 0.031 120.139 120.200 -0.154 0.000 2.433 160 E HA 0.667 5.018 4.350 0.001 0.000 0.273 160 E C -1.113 175.428 176.600 -0.099 0.000 0.950 160 E CA -1.150 55.193 56.400 -0.095 0.000 0.796 160 E CB 1.812 31.480 29.700 -0.052 0.000 1.330 160 E HN 0.233 nan 8.360 nan 0.000 0.455 161 A N 0.937 123.717 122.820 -0.067 0.000 2.540 161 A HA 0.339 4.659 4.320 0.001 0.000 0.239 161 A C -0.315 177.242 177.584 -0.046 0.000 1.061 161 A CA 0.036 52.040 52.037 -0.055 0.000 0.758 161 A CB 0.076 19.054 19.000 -0.036 0.000 0.991 161 A HN 0.242 nan 8.150 nan 0.000 0.502 162 V N 5.592 125.480 119.914 -0.044 0.000 2.623 162 V HA 0.323 4.444 4.120 0.001 0.000 0.304 162 V C -2.329 173.752 176.094 -0.022 0.000 1.054 162 V CA -1.354 60.928 62.300 -0.031 0.000 0.882 162 V CB 1.910 33.713 31.823 -0.034 0.000 1.002 162 V HN 0.820 nan 8.190 nan 0.000 0.424 163 P HA 0.176 nan 4.420 nan 0.000 0.270 163 P C -0.287 177.007 177.300 -0.011 0.000 1.221 163 P CA 0.167 63.260 63.100 -0.011 0.000 0.788 163 P CB 0.500 32.196 31.700 -0.006 0.000 0.904 164 A N 2.092 124.906 122.820 -0.010 0.000 2.332 164 A HA 0.285 4.606 4.320 0.001 0.000 0.258 164 A C 0.663 178.241 177.584 -0.010 0.000 1.087 164 A CA -0.050 51.980 52.037 -0.011 0.000 0.802 164 A CB -0.182 18.812 19.000 -0.010 0.000 1.042 164 A HN 0.618 nan 8.150 nan 0.000 0.489 165 K N -1.456 118.936 120.400 -0.014 0.000 3.529 165 K HA -0.258 4.063 4.320 0.001 0.000 0.313 165 K C 1.040 177.633 176.600 -0.011 0.000 1.316 165 K CA 1.570 57.848 56.287 -0.015 0.000 0.988 165 K CB -2.409 30.084 32.500 -0.011 0.000 1.252 165 K HN 1.252 nan 8.250 nan 0.000 0.438 166 A N 0.471 123.287 122.820 -0.007 0.000 2.206 166 A HA 0.238 4.558 4.320 0.001 0.000 0.211 166 A C 0.709 178.295 177.584 0.004 0.000 1.158 166 A CA 0.855 52.893 52.037 0.001 0.000 0.761 166 A CB 0.491 19.492 19.000 0.001 0.000 0.801 166 A HN 0.041 nan 8.150 nan 0.000 0.473 167 V N 0.463 120.373 119.914 -0.007 0.000 2.569 167 V HA 0.334 4.455 4.120 0.001 0.000 0.301 167 V C -0.911 175.151 176.094 -0.052 0.000 1.044 167 V CA -0.612 61.682 62.300 -0.009 0.000 0.874 167 V CB 1.902 33.727 31.823 0.003 0.000 1.002 167 V HN 0.002 nan 8.190 nan 0.000 0.424 168 V N 5.601 125.465 119.914 -0.083 0.000 2.398 168 V HA 0.440 4.561 4.120 0.001 0.000 0.286 168 V C -0.103 175.794 176.094 -0.327 0.000 1.026 168 V CA -0.628 61.541 62.300 -0.218 0.000 0.868 168 V CB 1.913 33.577 31.823 -0.265 0.000 0.982 168 V HN 0.595 nan 8.190 nan 0.000 0.443 169 V N 5.466 125.171 119.914 -0.349 0.000 2.333 169 V HA 0.339 4.460 4.120 0.001 0.000 0.274 169 V C 0.085 175.846 176.094 -0.555 0.000 1.028 169 V CA -0.619 61.480 62.300 -0.336 0.000 0.851 169 V CB 0.403 32.118 31.823 -0.180 0.000 1.000 169 V HN 0.776 nan 8.190 nan 0.000 0.456 170 H N 4.764 123.472 119.070 -0.603 0.000 2.548 170 H HA 0.508 5.065 4.556 0.001 0.000 0.331 170 H C -0.698 174.286 175.328 -0.574 0.000 1.093 170 H CA -0.497 55.088 56.048 -0.772 0.000 1.367 170 H CB 2.289 31.061 29.762 -1.650 0.000 1.455 170 H HN 0.361 nan 8.280 nan 0.000 0.519 171 L N 2.836 123.776 121.223 -0.471 0.000 2.385 171 L HA 0.280 4.621 4.340 0.001 0.000 0.273 171 L C -0.599 175.956 176.870 -0.525 0.000 0.990 171 L CA -0.341 54.173 54.840 -0.543 0.000 0.821 171 L CB 1.817 43.336 42.059 -0.900 0.000 1.279 171 L HN 0.621 nan 8.230 nan 0.000 0.412 172 E N 4.290 124.339 120.200 -0.252 0.000 2.255 172 E HA 0.475 4.825 4.350 0.001 0.000 0.256 172 E C -1.436 175.129 176.600 -0.060 0.000 0.887 172 E CA -0.600 55.734 56.400 -0.110 0.000 0.782 172 E CB 2.277 32.022 29.700 0.074 0.000 1.214 172 E HN 0.307 nan 8.360 nan 0.000 0.417 173 V N 2.794 122.686 119.914 -0.036 0.000 2.398 173 V HA 0.194 4.315 4.120 0.001 0.000 0.286 173 V C 0.147 176.309 176.094 0.113 0.000 1.026 173 V CA -0.708 61.649 62.300 0.095 0.000 0.868 173 V CB 1.459 33.413 31.823 0.219 0.000 0.982 173 V HN 0.653 nan 8.190 nan 0.000 0.443 174 E N 5.368 125.627 120.200 0.099 0.000 2.167 174 E HA 0.466 4.817 4.350 0.001 0.000 0.284 174 E C -0.846 175.873 176.600 0.199 0.000 1.016 174 E CA -0.414 56.018 56.400 0.054 0.000 0.817 174 E CB 0.631 30.352 29.700 0.035 0.000 1.080 174 E HN 0.978 nan 8.360 nan 0.000 0.397 175 H N 0.351 119.614 119.070 0.323 0.000 2.977 175 H HA 0.400 4.957 4.556 0.001 0.000 0.350 175 H C -0.969 174.438 175.328 0.131 0.000 1.238 175 H CA -1.024 55.215 56.048 0.318 0.000 1.124 175 H CB 0.308 30.165 29.762 0.158 0.000 1.866 175 H HN 0.144 nan 8.280 nan 0.000 0.550 176 V N 1.583 121.467 119.914 -0.049 0.000 2.673 176 V HA 0.015 4.136 4.120 0.001 0.000 0.303 176 V C 1.076 177.160 176.094 -0.018 0.000 1.046 176 V CA 0.000 62.001 62.300 -0.499 0.000 1.126 176 V CB 0.062 31.605 31.823 -0.465 0.000 0.934 176 V HN 0.708 nan 8.190 nan 0.000 0.487 177 R N 6.787 127.225 120.500 -0.104 0.000 2.458 177 R HA 0.140 4.481 4.340 0.001 0.000 0.303 177 R C -1.970 174.261 176.300 -0.115 0.000 1.013 177 R CA -1.116 54.968 56.100 -0.026 0.000 1.026 177 R CB 0.452 30.722 30.300 -0.049 0.000 0.948 177 R HN 0.586 nan 8.270 nan 0.000 0.417 178 P HA -0.004 nan 4.420 nan 0.000 0.270 178 P C -0.791 176.239 177.300 -0.450 0.000 1.223 178 P CA -0.141 62.833 63.100 -0.210 0.000 0.785 178 P CB 0.772 32.388 31.700 -0.141 0.000 0.923 179 T N -0.585 113.718 114.554 -0.419 0.000 2.907 179 T HA 0.637 4.988 4.350 0.001 0.000 0.284 179 T C 0.004 174.403 174.700 -0.502 0.000 1.004 179 T CA -0.531 61.217 62.100 -0.586 0.000 1.063 179 T CB 0.304 69.015 68.868 -0.260 0.000 0.992 179 T HN 0.252 nan 8.240 nan 0.000 0.483 180 F N -0.748 119.197 119.950 -0.008 0.000 2.538 180 F HA 0.572 5.100 4.527 0.002 0.000 0.325 180 F C 0.210 175.999 175.800 -0.019 0.000 1.066 180 F CA -2.146 55.843 58.000 -0.017 0.000 0.946 180 F CB 0.236 39.219 39.000 -0.029 0.000 1.199 180 F HN 0.387 nan 8.300 nan 0.000 0.473 181 D N 1.231 121.751 120.400 0.199 0.000 2.417 181 D HA 0.053 4.694 4.640 0.001 0.000 0.250 181 D C 0.013 176.328 176.300 0.025 0.000 1.166 181 D CA 0.496 54.562 54.000 0.110 0.000 0.881 181 D CB 0.716 41.549 40.800 0.056 0.000 1.164 181 D HN 0.519 nan 8.370 nan 0.000 0.467 182 D N 2.710 123.113 120.400 0.006 0.000 2.398 182 D HA 0.065 4.706 4.640 0.001 0.000 0.210 182 D C -0.263 175.665 176.300 -0.619 0.000 1.094 182 D CA 0.103 53.919 54.000 -0.307 0.000 0.839 182 D CB 0.373 40.929 40.800 -0.407 0.000 0.963 182 D HN 0.266 nan 8.370 nan 0.000 0.506 183 F N -0.304 119.587 119.950 -0.098 0.000 2.563 183 F HA 0.396 4.923 4.527 0.001 0.000 0.316 183 F C 0.315 176.049 175.800 -0.109 0.000 1.076 183 F CA -1.151 56.808 58.000 -0.069 0.000 0.921 183 F CB 1.215 40.226 39.000 0.018 0.000 1.209 183 F HN -0.319 nan 8.300 nan 0.000 0.462 184 F N 0.430 120.510 119.950 0.216 0.000 2.399 184 F HA 0.305 4.833 4.527 0.001 0.000 0.313 184 F C 1.120 177.009 175.800 0.147 0.000 1.202 184 F CA -0.102 57.984 58.000 0.144 0.000 1.192 184 F CB 0.673 39.744 39.000 0.119 0.000 1.256 184 F HN 0.304 nan 8.300 nan 0.000 0.558 185 T N 3.445 118.199 114.554 0.334 0.000 2.930 185 T HA 0.107 4.458 4.350 0.001 0.000 0.306 185 T C -2.189 172.622 174.700 0.185 0.000 1.045 185 T CA -0.798 61.419 62.100 0.195 0.000 1.134 185 T CB 0.340 69.292 68.868 0.140 0.000 0.961 185 T HN 0.253 nan 8.240 nan 0.000 0.545 186 P HA 0.127 nan 4.420 nan 0.000 0.263 186 P C 0.848 178.182 177.300 0.055 0.000 1.601 186 P CA -0.194 62.968 63.100 0.103 0.000 1.161 186 P CB 0.012 31.749 31.700 0.062 0.000 1.730 187 V N 0.951 120.894 119.914 0.049 0.000 2.436 187 V HA 0.087 4.208 4.120 0.001 0.000 0.240 187 V C 0.810 176.794 176.094 -0.182 0.000 1.040 187 V CA 0.425 62.674 62.300 -0.085 0.000 1.052 187 V CB -1.744 29.985 31.823 -0.157 0.000 0.707 187 V HN 0.078 nan 8.190 nan 0.000 0.469 188 Y N 3.165 123.464 120.300 -0.001 0.000 2.730 188 Y HA 0.349 4.900 4.550 0.001 0.000 0.357 188 Y C 1.318 177.222 175.900 0.006 0.000 1.167 188 Y CA -0.115 57.982 58.100 -0.005 0.000 1.579 188 Y CB -0.580 37.870 38.460 -0.016 0.000 1.262 188 Y HN 0.315 nan 8.280 nan 0.000 0.510 189 R N 0.000 120.517 120.500 0.028 0.000 2.786 189 R HA 0.000 4.341 4.340 0.001 0.000 0.208 189 R CA 0.000 56.118 56.100 0.030 0.000 0.921 189 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535