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_Z 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 18.994 19.000 -0.010 0.000 0.831 37 A N 1.063 123.875 122.820 -0.012 0.000 2.446 37 A HA 0.819 5.139 4.320 -0.000 0.000 0.282 37 A C 0.182 177.758 177.584 -0.015 0.000 1.102 37 A CA 0.102 52.131 52.037 -0.014 0.000 0.737 37 A CB 0.892 19.885 19.000 -0.013 0.000 1.212 37 A HN 2.254 nan 8.150 nan 0.000 0.434 38 G N 1.353 110.143 108.800 -0.017 0.000 4.677 38 G HA2 0.350 4.310 3.960 -0.000 0.000 0.225 38 G HA3 0.350 4.310 3.960 -0.000 0.000 0.225 38 G C -0.147 174.740 174.900 -0.022 0.000 0.876 38 G CA -0.252 44.838 45.100 -0.018 0.000 0.652 38 G HN 0.545 nan 8.290 nan 0.000 0.481 39 Q N 0.846 120.631 119.800 -0.025 0.000 2.600 39 Q HA 0.367 4.707 4.340 -0.000 0.000 0.276 39 Q C 1.490 177.470 176.000 -0.033 0.000 1.006 39 Q CA 0.522 56.307 55.803 -0.030 0.000 0.942 39 Q CB -0.036 28.683 28.738 -0.032 0.000 1.383 39 Q HN 0.410 nan 8.270 nan 0.000 0.414 40 G N -0.066 108.717 108.800 -0.029 0.000 3.774 40 G HA2 0.187 4.146 3.960 -0.000 0.000 0.287 40 G HA3 0.187 4.146 3.960 -0.000 0.000 0.287 40 G C -0.228 174.654 174.900 -0.029 0.000 1.030 40 G CA -0.366 44.717 45.100 -0.030 0.000 0.824 40 G HN 0.152 nan 8.290 nan 0.000 0.518 41 K N 0.101 120.483 120.400 -0.031 0.000 2.375 41 K HA 0.725 5.045 4.320 -0.000 0.000 0.249 41 K C -0.384 176.194 176.600 -0.037 0.000 0.942 41 K CA -0.721 55.549 56.287 -0.029 0.000 0.806 41 K CB 2.644 35.130 32.500 -0.023 0.000 1.227 41 K HN 0.080 nan 8.250 nan 0.000 0.430 42 A N 1.500 124.298 122.820 -0.035 0.000 2.264 42 A HA 0.493 4.813 4.320 -0.000 0.000 0.304 42 A C -0.539 177.025 177.584 -0.033 0.000 1.100 42 A CA -0.599 51.413 52.037 -0.042 0.000 0.839 42 A CB 0.331 19.307 19.000 -0.041 0.000 1.121 42 A HN 0.735 nan 8.150 nan 0.000 0.496 43 I N 0.224 120.772 120.570 -0.036 0.000 2.396 43 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 43 I C 0.259 176.365 176.117 -0.020 0.000 1.056 43 I CA -0.042 61.241 61.300 -0.028 0.000 1.365 43 I CB 0.209 38.191 38.000 -0.031 0.000 1.407 43 I HN 0.559 nan 8.210 nan 0.000 0.509 44 K N 6.578 126.968 120.400 -0.017 0.000 2.205 44 K HA 0.681 5.001 4.320 -0.000 0.000 0.279 44 K C -0.164 176.430 176.600 -0.011 0.000 1.027 44 K CA -0.542 55.740 56.287 -0.009 0.000 0.932 44 K CB 0.943 33.440 32.500 -0.005 0.000 1.032 44 K HN 0.853 nan 8.250 nan 0.000 0.466 45 A N 4.746 127.566 122.820 0.000 0.000 2.483 45 A HA 0.175 4.495 4.320 -0.000 0.000 0.238 45 A C 0.526 178.108 177.584 -0.003 0.000 1.070 45 A CA -0.414 51.623 52.037 -0.001 0.000 0.770 45 A CB -0.285 18.735 19.000 0.034 0.000 1.008 45 A HN 0.854 nan 8.150 nan 0.000 0.497 46 I N -0.342 120.196 120.570 -0.054 0.000 3.004 46 I HA 0.520 4.690 4.170 -0.000 0.000 0.287 46 I C 0.727 176.895 176.117 0.085 0.000 1.144 46 I CA -0.564 60.709 61.300 -0.045 0.000 1.353 46 I CB 0.679 38.571 38.000 -0.181 0.000 1.417 46 I HN 0.725 nan 8.210 nan 0.000 0.602 47 A N 3.752 126.628 122.820 0.093 0.000 2.561 47 A HA 0.392 4.712 4.320 -0.000 0.000 0.251 47 A C 1.307 179.033 177.584 0.238 0.000 1.062 47 A CA 0.613 52.729 52.037 0.132 0.000 0.761 47 A CB -0.996 18.057 19.000 0.088 0.000 0.986 47 A HN 1.773 nan 8.150 nan 0.000 0.510 48 G N 1.130 110.043 108.800 0.187 0.000 2.234 48 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.235 48 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.235 48 G C -0.000 174.938 174.900 0.065 0.000 0.997 48 G CA 0.467 45.641 45.100 0.123 0.000 0.623 48 G HN 0.813 nan 8.290 nan 0.000 0.514 49 Y N 1.313 121.624 120.300 0.017 0.000 2.534 49 Y HA 0.735 5.285 4.550 -0.000 0.000 0.329 49 Y C 0.796 176.674 175.900 -0.037 0.000 1.154 49 Y CA -0.535 57.563 58.100 -0.004 0.000 1.192 49 Y CB 2.074 40.531 38.460 -0.005 0.000 1.275 49 Y HN 0.555 nan 8.280 nan 0.000 0.491 50 S N 0.187 115.910 115.700 0.039 0.000 2.685 50 S HA 0.787 5.257 4.470 -0.000 0.000 0.282 50 S C -1.395 173.109 174.600 -0.160 0.000 1.159 50 S CA -0.916 57.264 58.200 -0.034 0.000 0.833 50 S CB 1.504 64.693 63.200 -0.018 0.000 1.151 50 S HN 0.468 nan 8.310 nan 0.000 0.485 51 I N 1.829 122.351 120.570 -0.080 0.000 2.382 51 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 51 I C -0.431 175.707 176.117 0.035 0.000 1.002 51 I CA -0.453 60.816 61.300 -0.051 0.000 1.135 51 I CB 1.988 39.997 38.000 0.016 0.000 1.288 51 I HN 0.564 nan 8.210 nan 0.000 0.448 52 S N 6.338 122.106 115.700 0.113 0.000 2.508 52 S HA 0.502 4.971 4.470 -0.000 0.000 0.284 52 S C -0.421 174.364 174.600 0.308 0.000 1.192 52 S CA -0.785 57.602 58.200 0.312 0.000 1.070 52 S CB 1.072 64.612 63.200 0.567 0.000 1.004 52 S HN 0.443 nan 8.310 nan 0.000 0.493 53 K N 1.881 122.471 120.400 0.316 0.000 2.371 53 K HA 0.694 5.014 4.320 -0.000 0.000 0.251 53 K C -1.145 175.694 176.600 0.399 0.000 0.934 53 K CA -0.841 55.579 56.287 0.222 0.000 0.798 53 K CB 2.070 34.679 32.500 0.181 0.000 1.204 53 K HN 0.765 nan 8.250 nan 0.000 0.427 54 W N 0.667 122.011 121.300 0.073 0.000 2.989 54 W HA 0.362 5.022 4.660 -0.000 0.000 0.344 54 W C -1.502 174.996 176.519 -0.035 0.000 1.233 54 W CA -0.780 56.582 57.345 0.029 0.000 1.187 54 W CB 0.500 29.968 29.460 0.014 0.000 1.443 54 W HN 0.660 nan 8.180 nan 0.000 0.573 55 E N 1.559 121.886 120.200 0.212 0.000 2.404 55 E HA 0.892 5.242 4.350 -0.000 0.000 0.264 55 E C -1.356 175.257 176.600 0.022 0.000 0.946 55 E CA -1.585 54.763 56.400 -0.086 0.000 0.806 55 E CB 2.270 31.782 29.700 -0.314 0.000 1.334 55 E HN 1.016 nan 8.360 nan 0.000 0.429 56 A N 0.626 123.372 122.820 -0.124 0.000 2.513 56 A HA 0.482 4.802 4.320 -0.000 0.000 0.296 56 A C -1.021 176.493 177.584 -0.116 0.000 1.052 56 A CA -0.660 51.340 52.037 -0.062 0.000 0.714 56 A CB 2.008 20.996 19.000 -0.019 0.000 1.279 56 A HN 0.382 nan 8.150 nan 0.000 0.397 57 S N 0.963 116.616 115.700 -0.078 0.000 2.562 57 S HA 0.605 5.074 4.470 -0.000 0.000 0.275 57 S C 0.892 175.459 174.600 -0.056 0.000 1.281 57 S CA 0.288 58.443 58.200 -0.075 0.000 1.045 57 S CB 0.471 63.640 63.200 -0.051 0.000 0.962 57 S HN 1.751 nan 8.310 nan 0.000 0.503 58 S N 3.558 119.228 115.700 -0.051 0.000 2.624 58 S HA 0.388 4.858 4.470 -0.000 0.000 0.263 58 S C -0.634 173.951 174.600 -0.025 0.000 1.287 58 S CA -0.579 57.601 58.200 -0.034 0.000 0.990 58 S CB 0.399 63.584 63.200 -0.025 0.000 0.950 58 S HN 0.718 nan 8.310 nan 0.000 0.561 59 D N 0.365 120.753 120.400 -0.019 0.000 2.299 59 D HA 0.548 5.188 4.640 -0.000 0.000 0.243 59 D C 0.194 176.486 176.300 -0.013 0.000 0.982 59 D CA -0.333 53.658 54.000 -0.016 0.000 0.924 59 D CB 1.749 42.541 40.800 -0.014 0.000 1.238 59 D HN 0.869 nan 8.370 nan 0.000 0.484 60 A N 1.161 123.973 122.820 -0.013 0.000 2.583 60 A HA 0.211 4.531 4.320 -0.000 0.000 0.231 60 A C 0.119 177.693 177.584 -0.016 0.000 1.065 60 A CA 0.417 52.445 52.037 -0.015 0.000 0.760 60 A CB 0.070 19.063 19.000 -0.013 0.000 1.001 60 A HN 0.617 nan 8.150 nan 0.000 0.509 61 I N 1.264 121.819 120.570 -0.025 0.000 2.571 61 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 61 I C 0.238 176.323 176.117 -0.052 0.000 1.115 61 I CA -0.327 60.953 61.300 -0.034 0.000 1.045 61 I CB 2.062 40.039 38.000 -0.038 0.000 1.238 61 I HN 0.886 nan 8.210 nan 0.000 0.424 62 T N 4.053 118.578 114.554 -0.048 0.000 2.904 62 T HA 0.664 5.014 4.350 -0.000 0.000 0.290 62 T C 0.598 175.243 174.700 -0.090 0.000 1.018 62 T CA -0.340 61.728 62.100 -0.053 0.000 1.075 62 T CB 1.399 70.249 68.868 -0.030 0.000 0.986 62 T HN 0.868 nan 8.240 nan 0.000 0.523 63 A N 2.754 125.522 122.820 -0.086 0.000 2.598 63 A HA 0.255 4.575 4.320 -0.000 0.000 0.239 63 A C 1.278 178.790 177.584 -0.120 0.000 1.032 63 A CA -0.044 51.925 52.037 -0.113 0.000 0.760 63 A CB -0.534 18.427 19.000 -0.064 0.000 0.946 63 A HN 0.977 nan 8.150 nan 0.000 0.512 64 K N -1.487 118.782 120.400 -0.219 0.000 3.495 64 K HA -0.249 4.071 4.320 -0.000 0.000 0.315 64 K C 0.507 177.085 176.600 -0.035 0.000 1.301 64 K CA 1.481 57.701 56.287 -0.111 0.000 0.985 64 K CB -2.757 29.774 32.500 0.052 0.000 1.244 64 K HN 1.562 nan 8.250 nan 0.000 0.433 65 A N 0.786 123.536 122.820 -0.116 0.000 2.272 65 A HA 0.607 4.927 4.320 -0.000 0.000 0.275 65 A C 0.185 177.804 177.584 0.058 0.000 1.096 65 A CA 0.236 52.273 52.037 0.000 0.000 0.822 65 A CB 0.648 19.640 19.000 -0.013 0.000 1.088 65 A HN 0.150 nan 8.150 nan 0.000 0.495 66 T N 2.215 116.862 114.554 0.155 0.000 3.078 66 T HA 0.286 4.636 4.350 -0.000 0.000 0.328 66 T C -0.690 174.143 174.700 0.221 0.000 0.987 66 T CA -0.594 61.665 62.100 0.264 0.000 1.049 66 T CB 0.209 69.311 68.868 0.389 0.000 1.011 66 T HN 0.643 nan 8.240 nan 0.000 0.463 67 N N 1.833 120.628 118.700 0.159 0.000 2.399 67 N HA 0.612 5.352 4.740 -0.000 0.000 0.250 67 N C -0.115 175.446 175.510 0.085 0.000 1.272 67 N CA -0.583 52.525 53.050 0.096 0.000 0.928 67 N CB 0.582 39.096 38.487 0.045 0.000 1.158 67 N HN 0.741 nan 8.380 nan 0.000 0.463 68 A N 1.230 124.040 122.820 -0.017 0.000 3.082 68 A HA 0.299 4.619 4.320 -0.000 0.000 0.328 68 A C 0.129 177.582 177.584 -0.218 0.000 1.089 68 A CA -0.728 51.179 52.037 -0.217 0.000 0.802 68 A CB -0.302 18.568 19.000 -0.216 0.000 1.138 68 A HN 0.625 nan 8.150 nan 0.000 0.474 69 M N 0.612 120.104 119.600 -0.179 0.000 2.202 69 M HA 0.602 5.082 4.480 -0.000 0.000 0.316 69 M C 0.152 176.353 176.300 -0.166 0.000 1.138 69 M CA -0.006 55.215 55.300 -0.132 0.000 1.151 69 M CB 0.500 33.048 32.600 -0.087 0.000 1.422 69 M HN 0.512 nan 8.290 nan 0.000 0.471 70 S N 0.684 116.318 115.700 -0.110 0.000 2.621 70 S HA 0.733 5.203 4.470 -0.000 0.000 0.302 70 S C -0.426 174.143 174.600 -0.051 0.000 1.093 70 S CA -0.982 57.156 58.200 -0.102 0.000 1.017 70 S CB 1.360 64.509 63.200 -0.085 0.000 1.077 70 S HN 0.552 nan 8.310 nan 0.000 0.517 71 I N 1.989 122.536 120.570 -0.038 0.000 2.496 71 I HA 0.270 4.440 4.170 -0.000 0.000 0.285 71 I C 0.295 176.427 176.117 0.025 0.000 1.080 71 I CA 0.648 61.975 61.300 0.045 0.000 1.404 71 I CB 0.733 38.758 38.000 0.041 0.000 1.403 71 I HN 0.699 nan 8.210 nan 0.000 0.539 72 T N 7.166 121.746 114.554 0.045 0.000 2.864 72 T HA 0.476 4.826 4.350 -0.000 0.000 0.299 72 T C -0.169 174.321 174.700 -0.350 0.000 1.011 72 T CA -0.635 61.397 62.100 -0.113 0.000 0.975 72 T CB 0.565 69.366 68.868 -0.112 0.000 0.962 72 T HN 0.077 nan 8.240 nan 0.000 0.448 73 L N 4.621 125.615 121.223 -0.381 0.000 2.483 73 L HA 0.304 4.643 4.340 -0.000 0.000 0.275 73 L C -1.929 174.539 176.870 -0.671 0.000 1.220 73 L CA -1.279 53.168 54.840 -0.655 0.000 0.833 73 L CB -0.480 41.344 42.059 -0.392 0.000 1.102 73 L HN 0.377 nan 8.230 nan 0.000 0.490 74 P HA 0.064 nan 4.420 nan 0.000 0.275 74 P C 0.623 177.777 177.300 -0.244 0.000 1.228 74 P CA -0.276 62.548 63.100 -0.460 0.000 0.786 74 P CB 0.447 31.916 31.700 -0.384 0.000 0.927 75 H N 2.650 121.603 119.070 -0.196 0.000 2.292 75 H HA -0.235 4.321 4.556 -0.000 0.000 0.292 75 H C 0.964 176.223 175.328 -0.114 0.000 1.100 75 H CA 2.425 58.392 56.048 -0.135 0.000 1.238 75 H CB -0.056 29.650 29.762 -0.093 0.000 1.355 75 H HN 0.448 nan 8.280 nan 0.000 0.484 76 E N 0.377 120.631 120.200 0.091 0.000 2.273 76 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 76 E C 2.239 178.808 176.600 -0.052 0.000 1.002 76 E CA 0.840 57.273 56.400 0.054 0.000 0.828 76 E CB -0.216 29.516 29.700 0.054 0.000 0.747 76 E HN 0.503 nan 8.360 nan 0.000 0.491 77 L N -0.167 120.978 121.223 -0.130 0.000 2.640 77 L HA 0.160 4.500 4.340 -0.000 0.000 0.230 77 L C 1.342 178.089 176.870 -0.206 0.000 1.123 77 L CA 0.027 54.760 54.840 -0.178 0.000 0.900 77 L CB 0.286 42.216 42.059 -0.215 0.000 1.146 77 L HN -0.012 nan 8.230 nan 0.000 0.484 78 S N -0.338 115.215 115.700 -0.244 0.000 2.522 78 S HA -0.034 4.436 4.470 -0.000 0.000 0.227 78 S C 1.187 175.664 174.600 -0.204 0.000 0.986 78 S CA 0.297 58.342 58.200 -0.258 0.000 0.929 78 S CB -0.166 62.813 63.200 -0.368 0.000 0.769 78 S HN 0.578 nan 8.310 nan 0.000 0.529 79 S N 1.355 116.953 115.700 -0.171 0.000 2.580 79 S HA 0.173 4.643 4.470 -0.000 0.000 0.266 79 S C 0.893 175.429 174.600 -0.107 0.000 1.354 79 S CA -0.417 57.710 58.200 -0.121 0.000 1.008 79 S CB 0.660 63.807 63.200 -0.088 0.000 0.898 79 S HN 0.087 nan 8.310 nan 0.000 0.555 80 E N 0.993 121.142 120.200 -0.084 0.000 2.072 80 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 80 E C 1.881 178.437 176.600 -0.073 0.000 0.985 80 E CA 1.286 57.642 56.400 -0.073 0.000 0.801 80 E CB -0.303 29.363 29.700 -0.057 0.000 0.750 80 E HN 0.760 nan 8.360 nan 0.000 0.452 81 K N 0.646 121.003 120.400 -0.071 0.000 2.074 81 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 81 K C 1.496 178.039 176.600 -0.094 0.000 1.048 81 K CA 1.638 57.881 56.287 -0.073 0.000 0.926 81 K CB -0.155 32.304 32.500 -0.069 0.000 0.713 81 K HN 0.070 nan 8.250 nan 0.000 0.444 82 N N 0.367 119.001 118.700 -0.111 0.000 2.251 82 N HA -0.050 4.690 4.740 -0.000 0.000 0.181 82 N C 1.059 176.481 175.510 -0.146 0.000 1.019 82 N CA 0.857 53.821 53.050 -0.143 0.000 0.862 82 N CB -0.080 38.312 38.487 -0.158 0.000 0.992 82 N HN 0.205 nan 8.380 nan 0.000 0.429 83 K N 1.026 121.351 120.400 -0.126 0.000 2.589 83 K HA -0.086 4.234 4.320 -0.000 0.000 0.195 83 K C 0.422 176.971 176.600 -0.085 0.000 1.042 83 K CA 0.761 56.982 56.287 -0.111 0.000 0.940 83 K CB 0.007 32.448 32.500 -0.098 0.000 0.776 83 K HN 0.374 nan 8.250 nan 0.000 0.487 84 E N 0.120 120.270 120.200 -0.084 0.000 2.603 84 E HA 0.120 4.470 4.350 -0.000 0.000 0.211 84 E C -0.534 176.030 176.600 -0.059 0.000 0.995 84 E CA -0.217 56.147 56.400 -0.059 0.000 0.990 84 E CB 0.511 30.180 29.700 -0.051 0.000 1.036 84 E HN 0.145 nan 8.360 nan 0.000 0.475 85 L N 2.266 123.436 121.223 -0.088 0.000 2.367 85 L HA 0.153 4.493 4.340 -0.000 0.000 0.275 85 L C 0.481 177.338 176.870 -0.022 0.000 1.129 85 L CA -0.042 54.746 54.840 -0.087 0.000 0.839 85 L CB 0.497 42.460 42.059 -0.160 0.000 1.133 85 L HN -0.143 nan 8.230 nan 0.000 0.453 86 K N 2.575 122.982 120.400 0.012 0.000 2.350 86 K HA 0.253 4.573 4.320 -0.000 0.000 0.279 86 K C -0.486 176.253 176.600 0.231 0.000 1.027 86 K CA -0.443 55.905 56.287 0.102 0.000 0.969 86 K CB 1.328 33.895 32.500 0.112 0.000 0.954 86 K HN 0.287 nan 8.250 nan 0.000 0.474 87 V N 2.249 122.307 119.914 0.240 0.000 2.785 87 V HA 0.195 4.315 4.120 -0.000 0.000 0.300 87 V C 1.085 177.358 176.094 0.298 0.000 1.062 87 V CA 0.123 62.602 62.300 0.299 0.000 1.029 87 V CB 1.508 33.471 31.823 0.234 0.000 1.024 87 V HN 1.075 nan 8.190 nan 0.000 0.477 88 G N 3.451 112.400 108.800 0.249 0.000 2.694 88 G HA2 0.305 4.265 3.960 -0.000 0.000 0.212 88 G HA3 0.305 4.265 3.960 -0.000 0.000 0.212 88 G C 0.125 175.078 174.900 0.088 0.000 2.030 88 G CA -0.518 44.620 45.100 0.062 0.000 0.731 88 G HN 0.537 nan 8.290 nan 0.000 0.795 89 R N -1.044 119.493 120.500 0.061 0.000 2.596 89 R HA 0.671 5.010 4.340 -0.000 0.000 0.267 89 R C -1.329 175.073 176.300 0.170 0.000 1.026 89 R CA -0.450 55.713 56.100 0.104 0.000 1.087 89 R CB 2.195 32.523 30.300 0.046 0.000 1.132 89 R HN 0.173 nan 8.270 nan 0.000 0.531 90 V N 2.605 122.668 119.914 0.249 0.000 2.686 90 V HA 0.351 4.471 4.120 -0.000 0.000 0.306 90 V C -1.237 175.039 176.094 0.303 0.000 1.065 90 V CA -0.836 61.623 62.300 0.263 0.000 0.894 90 V CB 1.903 33.929 31.823 0.338 0.000 1.004 90 V HN 0.457 nan 8.190 nan 0.000 0.424 91 L N 5.419 126.762 121.223 0.201 0.000 2.346 91 L HA 0.805 5.145 4.340 -0.000 0.000 0.274 91 L C -1.109 175.895 176.870 0.224 0.000 1.007 91 L CA -0.316 54.653 54.840 0.215 0.000 0.818 91 L CB 1.693 43.854 42.059 0.170 0.000 1.284 91 L HN 0.690 nan 8.230 nan 0.000 0.424 92 L N 5.632 127.020 121.223 0.275 0.000 2.438 92 L HA 0.656 4.996 4.340 -0.000 0.000 0.270 92 L C -1.733 175.326 176.870 0.315 0.000 0.972 92 L CA -0.304 54.668 54.840 0.221 0.000 0.831 92 L CB 1.221 43.421 42.059 0.234 0.000 1.273 92 L HN 0.854 nan 8.230 nan 0.000 0.405 93 W N 4.505 125.859 121.300 0.090 0.000 3.029 93 W HA 0.651 5.311 4.660 -0.000 0.000 0.339 93 W C -2.410 174.200 176.519 0.151 0.000 1.198 93 W CA -1.200 56.203 57.345 0.095 0.000 1.148 93 W CB 1.120 30.610 29.460 0.051 0.000 1.451 93 W HN 0.300 nan 8.180 nan 0.000 0.564 94 L N 1.897 123.346 121.223 0.375 0.000 2.334 94 L HA 0.776 5.116 4.340 -0.000 0.000 0.276 94 L C 0.485 177.545 176.870 0.317 0.000 1.014 94 L CA -0.887 54.077 54.840 0.207 0.000 0.815 94 L CB 1.957 44.112 42.059 0.161 0.000 1.268 94 L HN 0.685 nan 8.230 nan 0.000 0.428 95 G N 3.621 112.532 108.800 0.185 0.000 2.533 95 G HA2 0.664 4.624 3.960 -0.000 0.000 0.310 95 G HA3 0.664 4.624 3.960 -0.000 0.000 0.310 95 G C -0.751 174.224 174.900 0.124 0.000 1.266 95 G CA -0.352 44.888 45.100 0.233 0.000 0.967 95 G HN 0.350 nan 8.290 nan 0.000 0.493 96 L N 2.073 123.369 121.223 0.122 0.000 2.322 96 L HA 0.536 4.876 4.340 -0.000 0.000 0.269 96 L C -0.140 176.770 176.870 0.067 0.000 1.012 96 L CA -1.386 53.500 54.840 0.077 0.000 0.815 96 L CB 1.617 43.718 42.059 0.071 0.000 1.295 96 L HN 0.093 nan 8.230 nan 0.000 0.438 97 L N 1.929 123.179 121.223 0.046 0.000 2.439 97 L HA 0.156 4.496 4.340 -0.000 0.000 0.269 97 L C -1.269 175.624 176.870 0.039 0.000 1.179 97 L CA -1.222 53.642 54.840 0.040 0.000 0.828 97 L CB 0.354 42.429 42.059 0.027 0.000 1.106 97 L HN 0.363 nan 8.230 nan 0.000 0.467 98 P HA -0.155 nan 4.420 nan 0.000 0.216 98 P C 1.650 178.966 177.300 0.026 0.000 1.150 98 P CA 1.484 64.603 63.100 0.033 0.000 0.843 98 P CB 0.282 32.000 31.700 0.029 0.000 0.787 99 S N -1.158 114.555 115.700 0.022 0.000 2.382 99 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 99 S C 1.053 175.662 174.600 0.015 0.000 1.027 99 S CA 0.387 58.597 58.200 0.016 0.000 0.991 99 S CB -1.699 61.509 63.200 0.013 0.000 0.823 99 S HN -0.084 nan 8.310 nan 0.000 0.469 100 V N 3.247 123.171 119.914 0.017 0.000 2.613 100 V HA 0.244 4.364 4.120 -0.000 0.000 0.289 100 V C 0.880 176.983 176.094 0.014 0.000 0.985 100 V CA 0.330 62.638 62.300 0.014 0.000 1.181 100 V CB -1.773 30.062 31.823 0.020 0.000 0.883 100 V HN 0.678 nan 8.190 nan 0.000 0.465 101 A N 4.771 127.595 122.820 0.007 0.000 2.256 101 A HA 0.974 5.294 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 0.236 52.277 52.037 0.007 0.000 0.860 101 A CB 1.049 20.051 19.000 0.004 0.000 1.182 101 A HN 2.092 nan 8.150 nan 0.000 0.501 102 G N -0.467 108.337 108.800 0.007 0.000 2.582 102 G HA2 0.051 4.011 3.960 -0.000 0.000 0.222 102 G HA3 0.051 4.011 3.960 -0.000 0.000 0.222 102 G C -0.314 174.599 174.900 0.022 0.000 1.311 102 G CA -0.006 45.097 45.100 0.005 0.000 0.915 102 G HN 1.046 nan 8.290 nan 0.000 0.528 103 R N -0.357 120.163 120.500 0.033 0.000 2.534 103 R HA 0.644 4.984 4.340 -0.000 0.000 0.301 103 R C -0.412 175.944 176.300 0.093 0.000 0.961 103 R CA -0.943 55.200 56.100 0.072 0.000 0.871 103 R CB 0.702 31.062 30.300 0.101 0.000 1.170 103 R HN 0.491 nan 8.270 nan 0.000 0.446 104 I N 3.495 124.127 120.570 0.104 0.000 2.493 104 I HA 0.453 4.623 4.170 -0.000 0.000 0.298 104 I C -0.311 175.916 176.117 0.183 0.000 0.998 104 I CA -0.767 60.611 61.300 0.131 0.000 1.137 104 I CB 1.678 39.736 38.000 0.097 0.000 1.310 104 I HN 0.583 nan 8.210 nan 0.000 0.445 105 K N 3.612 124.164 120.400 0.254 0.000 2.469 105 K HA 0.904 5.224 4.320 -0.000 0.000 0.254 105 K C -1.196 175.680 176.600 0.459 0.000 0.939 105 K CA -0.713 55.740 56.287 0.277 0.000 0.812 105 K CB 3.250 35.794 32.500 0.073 0.000 1.301 105 K HN 0.785 nan 8.250 nan 0.000 0.433 106 A N 0.851 123.960 122.820 0.482 0.000 2.587 106 A HA 0.875 5.195 4.320 -0.000 0.000 0.293 106 A C -1.247 176.505 177.584 0.280 0.000 1.087 106 A CA -0.699 51.580 52.037 0.402 0.000 0.692 106 A CB 1.045 20.187 19.000 0.237 0.000 1.291 106 A HN 1.046 nan 8.150 nan 0.000 0.407 107 C N -1.274 118.102 119.300 0.126 0.000 3.275 107 C HA 0.778 5.238 4.460 -0.000 0.000 0.340 107 C C -1.481 173.567 174.990 0.096 0.000 1.366 107 C CA -0.661 58.435 59.018 0.131 0.000 1.227 107 C CB 0.622 28.336 27.740 -0.044 0.000 1.512 107 C HN 1.087 nan 8.230 nan 0.000 0.461 108 V N 1.808 121.780 119.914 0.096 0.000 2.409 108 V HA 0.891 5.011 4.120 -0.000 0.000 0.291 108 V C 0.516 176.631 176.094 0.036 0.000 1.020 108 V CA 0.773 63.035 62.300 -0.064 0.000 0.848 108 V CB 0.867 32.482 31.823 -0.346 0.000 0.990 108 V HN 1.675 nan 8.190 nan 0.000 0.430 109 A N 3.935 126.829 122.820 0.124 0.000 2.588 109 A HA 0.782 5.102 4.320 -0.000 0.000 0.290 109 A C -0.682 177.010 177.584 0.179 0.000 1.136 109 A CA -0.834 51.297 52.037 0.155 0.000 0.681 109 A CB 1.197 20.235 19.000 0.064 0.000 1.282 109 A HN 0.697 nan 8.150 nan 0.000 0.421 110 E N 0.832 121.115 120.200 0.137 0.000 2.392 110 E HA 0.216 4.566 4.350 -0.000 0.000 0.259 110 E C -0.705 175.989 176.600 0.157 0.000 1.108 110 E CA -0.434 56.034 56.400 0.112 0.000 0.916 110 E CB 0.427 30.176 29.700 0.081 0.000 0.989 110 E HN 0.434 nan 8.360 nan 0.000 0.432 111 K N 1.864 122.342 120.400 0.131 0.000 2.504 111 K HA -0.133 4.187 4.320 -0.000 0.000 0.278 111 K C -0.155 176.529 176.600 0.141 0.000 1.025 111 K CA 0.699 57.087 56.287 0.167 0.000 1.093 111 K CB 0.176 32.727 32.500 0.086 0.000 0.873 111 K HN 0.260 nan 8.250 nan 0.000 0.483 112 Q N 1.529 121.441 119.800 0.186 0.000 2.266 112 Q HA 0.399 4.739 4.340 -0.000 0.000 0.261 112 Q C 0.366 176.398 176.000 0.054 0.000 0.985 112 Q CA -0.037 55.787 55.803 0.036 0.000 0.873 112 Q CB 1.837 30.474 28.738 -0.169 0.000 1.306 112 Q HN 0.648 nan 8.270 nan 0.000 0.447 113 A N 2.645 125.478 122.820 0.021 0.000 1.898 113 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 113 A C 0.407 178.010 177.584 0.032 0.000 1.181 113 A CA 1.239 53.293 52.037 0.028 0.000 0.620 113 A CB 0.046 19.055 19.000 0.016 0.000 0.819 113 A HN 0.568 nan 8.150 nan 0.000 0.442 114 Q N -1.884 117.922 119.800 0.010 0.000 2.339 114 Q HA 0.688 5.028 4.340 -0.000 0.000 0.268 114 Q C 0.556 176.549 176.000 -0.012 0.000 1.027 114 Q CA 0.296 56.109 55.803 0.017 0.000 0.759 114 Q CB 1.506 30.250 28.738 0.010 0.000 1.244 114 Q HN 0.293 nan 8.270 nan 0.000 0.464 115 A N 3.851 126.707 122.820 0.060 0.000 1.869 115 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 115 A C 1.550 179.148 177.584 0.023 0.000 1.203 115 A CA 1.934 54.017 52.037 0.078 0.000 0.638 115 A CB -0.501 18.669 19.000 0.284 0.000 0.831 115 A HN 0.868 nan 8.150 nan 0.000 0.450 116 E N -0.529 119.742 120.200 0.118 0.000 2.136 116 E HA -0.315 4.035 4.350 -0.000 0.000 0.208 116 E C 2.275 178.950 176.600 0.125 0.000 1.035 116 E CA 1.595 58.081 56.400 0.144 0.000 0.838 116 E CB -0.625 29.121 29.700 0.077 0.000 0.748 116 E HN 0.640 nan 8.360 nan 0.000 0.459 117 A N 1.171 123.996 122.820 0.009 0.000 2.076 117 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 117 A C 2.396 179.918 177.584 -0.102 0.000 1.160 117 A CA 1.805 53.823 52.037 -0.031 0.000 0.653 117 A CB -0.479 18.491 19.000 -0.050 0.000 0.801 117 A HN 0.304 nan 8.150 nan 0.000 0.455 118 A N -0.600 122.046 122.820 -0.290 0.000 1.917 118 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 118 A C 1.786 179.177 177.584 -0.321 0.000 1.182 118 A CA 1.600 53.343 52.037 -0.490 0.000 0.633 118 A CB -0.849 17.485 19.000 -1.109 0.000 0.819 118 A HN 0.529 nan 8.150 nan 0.000 0.448 119 F N 0.010 119.892 119.950 -0.113 0.000 2.546 119 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 119 F C 2.496 178.268 175.800 -0.048 0.000 1.120 119 F CA 1.366 59.334 58.000 -0.053 0.000 1.456 119 F CB -0.195 38.761 39.000 -0.073 0.000 1.088 119 F HN 0.336 nan 8.300 nan 0.000 0.572 120 Q N -0.523 119.321 119.800 0.074 0.000 2.402 120 Q HA 0.021 4.361 4.340 -0.000 0.000 0.206 120 Q C 1.877 177.883 176.000 0.010 0.000 0.919 120 Q CA 1.046 56.871 55.803 0.037 0.000 0.923 120 Q CB 0.431 29.179 28.738 0.017 0.000 1.048 120 Q HN 0.485 nan 8.270 nan 0.000 0.515 121 V N -4.461 115.445 119.914 -0.013 0.000 3.548 121 V HA 0.449 4.569 4.120 -0.000 0.000 0.279 121 V C 0.740 176.833 176.094 -0.001 0.000 1.446 121 V CA -0.150 62.142 62.300 -0.013 0.000 1.023 121 V CB 0.060 31.867 31.823 -0.025 0.000 0.820 121 V HN 0.047 nan 8.190 nan 0.000 0.438 122 A N 1.039 123.857 122.820 -0.003 0.000 2.511 122 A HA 0.490 4.810 4.320 -0.000 0.000 0.242 122 A C 0.877 178.513 177.584 0.087 0.000 1.069 122 A CA 0.003 52.077 52.037 0.061 0.000 0.763 122 A CB 0.041 19.064 19.000 0.039 0.000 1.001 122 A HN 0.530 nan 8.150 nan 0.000 0.498 123 L N 0.894 122.200 121.223 0.139 0.000 2.610 123 L HA 0.271 4.611 4.340 -0.000 0.000 0.232 123 L C 0.912 177.752 176.870 -0.050 0.000 1.149 123 L CA 0.844 55.713 54.840 0.048 0.000 0.872 123 L CB -0.845 41.233 42.059 0.033 0.000 0.992 123 L HN 0.850 nan 8.230 nan 0.000 0.447 124 A N -0.640 122.150 122.820 -0.050 0.000 2.583 124 A HA 0.632 4.952 4.320 -0.000 0.000 0.298 124 A C -1.363 176.185 177.584 -0.060 0.000 1.055 124 A CA -0.430 51.471 52.037 -0.228 0.000 0.714 124 A CB 1.371 19.942 19.000 -0.714 0.000 1.277 124 A HN -0.206 nan 8.150 nan 0.000 0.406 125 V N 0.949 120.862 119.914 -0.001 0.000 2.686 125 V HA 0.729 4.849 4.120 -0.000 0.000 0.306 125 V C 0.444 176.608 176.094 0.117 0.000 1.065 125 V CA -0.183 62.193 62.300 0.125 0.000 0.894 125 V CB 1.811 33.758 31.823 0.206 0.000 1.004 125 V HN 1.788 nan 8.190 nan 0.000 0.424 126 A N 2.892 125.814 122.820 0.169 0.000 2.309 126 A HA 0.633 4.953 4.320 -0.000 0.000 0.290 126 A C -0.399 177.286 177.584 0.169 0.000 1.206 126 A CA -0.041 52.090 52.037 0.157 0.000 0.850 126 A CB 0.231 19.342 19.000 0.186 0.000 1.118 126 A HN 0.783 nan 8.150 nan 0.000 0.523 127 D N 2.167 122.642 120.400 0.126 0.000 2.620 127 D HA 0.231 4.871 4.640 -0.000 0.000 0.252 127 D C 1.216 177.571 176.300 0.092 0.000 1.207 127 D CA 0.230 54.296 54.000 0.110 0.000 0.884 127 D CB 1.673 42.521 40.800 0.079 0.000 1.262 127 D HN 0.419 nan 8.370 nan 0.000 0.552 128 S N 1.841 117.600 115.700 0.098 0.000 2.440 128 S HA -0.201 4.269 4.470 -0.000 0.000 0.238 128 S C 1.643 176.280 174.600 0.062 0.000 1.010 128 S CA 1.424 59.674 58.200 0.084 0.000 0.972 128 S CB -0.277 62.974 63.200 0.084 0.000 0.774 128 S HN 0.389 nan 8.310 nan 0.000 0.501 129 S N 0.488 116.220 115.700 0.054 0.000 2.562 129 S HA 0.212 4.682 4.470 -0.000 0.000 0.221 129 S C 0.678 175.296 174.600 0.030 0.000 0.975 129 S CA -0.398 57.825 58.200 0.038 0.000 0.918 129 S CB -0.141 63.079 63.200 0.033 0.000 0.772 129 S HN 0.287 nan 8.310 nan 0.000 0.531 130 K N 1.388 121.808 120.400 0.033 0.000 2.098 130 K HA 0.357 4.677 4.320 -0.000 0.000 0.244 130 K C 1.008 177.620 176.600 0.020 0.000 1.014 130 K CA -0.638 55.663 56.287 0.023 0.000 0.917 130 K CB 0.370 32.884 32.500 0.024 0.000 1.072 130 K HN 0.010 nan 8.250 nan 0.000 0.477 131 E N 0.400 120.605 120.200 0.009 0.000 2.051 131 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 131 E C 0.200 176.800 176.600 0.001 0.000 0.991 131 E CA 1.041 57.443 56.400 0.003 0.000 0.799 131 E CB 0.145 29.842 29.700 -0.005 0.000 0.748 131 E HN 0.210 nan 8.360 nan 0.000 0.449 132 V N 1.984 121.899 119.914 0.001 0.000 2.328 132 V HA 0.137 4.257 4.120 -0.000 0.000 0.278 132 V C 0.195 176.303 176.094 0.025 0.000 1.021 132 V CA -0.432 61.867 62.300 -0.002 0.000 0.838 132 V CB 1.759 33.571 31.823 -0.018 0.000 0.999 132 V HN -0.183 nan 8.190 nan 0.000 0.447 133 V N 4.992 124.936 119.914 0.049 0.000 2.096 133 V HA 0.703 4.823 4.120 -0.000 0.000 0.259 133 V C 0.605 176.781 176.094 0.137 0.000 1.420 133 V CA 0.322 62.679 62.300 0.095 0.000 1.336 133 V CB -0.244 31.651 31.823 0.120 0.000 1.394 133 V HN 0.997 nan 8.190 nan 0.000 0.494 134 A N 2.528 125.410 122.820 0.103 0.000 2.609 134 A HA 0.982 5.302 4.320 -0.000 0.000 0.291 134 A C -0.790 176.833 177.584 0.066 0.000 1.096 134 A CA -0.231 51.886 52.037 0.132 0.000 0.684 134 A CB 1.893 20.950 19.000 0.096 0.000 1.282 134 A HN 1.004 nan 8.150 nan 0.000 0.412 135 A N 0.540 123.399 122.820 0.065 0.000 2.357 135 A HA 0.667 4.987 4.320 -0.000 0.000 0.295 135 A C -0.792 176.696 177.584 -0.160 0.000 1.121 135 A CA -0.320 51.657 52.037 -0.100 0.000 0.742 135 A CB 0.812 19.768 19.000 -0.073 0.000 1.181 135 A HN 1.554 nan 8.150 nan 0.000 0.454 136 M N 3.375 122.829 119.600 -0.245 0.000 2.047 136 M HA 0.535 5.015 4.480 -0.000 0.000 0.342 136 M C -1.991 174.151 176.300 -0.263 0.000 1.058 136 M CA -0.496 54.718 55.300 -0.143 0.000 0.991 136 M CB -0.122 32.435 32.600 -0.071 0.000 1.474 136 M HN 0.490 nan 8.290 nan 0.000 0.419 137 Y N 4.199 124.528 120.300 0.049 0.000 2.600 137 Y HA 0.259 4.809 4.550 -0.000 0.000 0.351 137 Y C 1.550 177.434 175.900 -0.026 0.000 1.042 137 Y CA -0.080 58.014 58.100 -0.009 0.000 1.333 137 Y CB 0.204 38.684 38.460 0.034 0.000 1.172 137 Y HN 0.724 nan 8.280 nan 0.000 0.517 138 T N 0.751 115.312 114.554 0.010 0.000 2.777 138 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 138 T C 0.799 175.494 174.700 -0.009 0.000 1.040 138 T CA 1.771 63.869 62.100 -0.003 0.000 1.141 138 T CB 0.020 68.868 68.868 -0.034 0.000 0.868 138 T HN 0.649 nan 8.240 nan 0.000 0.444 139 D N -0.773 119.603 120.400 -0.041 0.000 2.490 139 D HA 0.321 4.961 4.640 -0.000 0.000 0.246 139 D C 1.930 178.146 176.300 -0.140 0.000 1.196 139 D CA 0.282 54.247 54.000 -0.058 0.000 0.812 139 D CB 0.194 40.965 40.800 -0.048 0.000 1.191 139 D HN 0.270 nan 8.370 nan 0.000 0.531 140 A N 0.787 123.445 122.820 -0.271 0.000 1.958 140 A HA -0.183 4.137 4.320 -0.000 0.000 0.221 140 A C 1.368 178.472 177.584 -0.800 0.000 1.178 140 A CA 1.456 53.117 52.037 -0.627 0.000 0.642 140 A CB -0.701 17.727 19.000 -0.954 0.000 0.816 140 A HN 0.243 nan 8.150 nan 0.000 0.453 141 F N -1.751 118.226 119.950 0.046 0.000 2.729 141 F HA 0.301 4.828 4.527 0.000 0.000 0.315 141 F C 0.743 176.572 175.800 0.048 0.000 1.102 141 F CA -0.669 57.347 58.000 0.028 0.000 1.204 141 F CB 0.267 39.269 39.000 0.004 0.000 1.052 141 F HN -0.008 nan 8.300 nan 0.000 0.551 142 R N 1.209 121.778 120.500 0.115 0.000 2.522 142 R HA 0.343 4.683 4.340 -0.000 0.000 0.284 142 R C 1.255 177.618 176.300 0.104 0.000 1.032 142 R CA 1.457 57.619 56.100 0.104 0.000 1.049 142 R CB 0.184 30.509 30.300 0.041 0.000 0.956 142 R HN 0.525 nan 8.270 nan 0.000 0.422 143 G N 2.280 111.155 108.800 0.126 0.000 2.308 143 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.221 143 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.221 143 G C 0.272 175.237 174.900 0.108 0.000 1.032 143 G CA 0.045 45.209 45.100 0.107 0.000 0.623 143 G HN 0.949 nan 8.290 nan 0.000 0.506 144 A N 0.143 123.040 122.820 0.129 0.000 2.307 144 A HA 0.726 5.046 4.320 -0.000 0.000 0.271 144 A C 0.965 178.607 177.584 0.098 0.000 1.188 144 A CA 1.757 53.862 52.037 0.114 0.000 0.810 144 A CB -0.010 19.080 19.000 0.151 0.000 1.123 144 A HN 2.021 nan 8.150 nan 0.000 0.509 145 T N -2.452 112.140 114.554 0.063 0.000 2.901 145 T HA 0.622 4.972 4.350 -0.000 0.000 0.293 145 T C -0.087 174.624 174.700 0.017 0.000 1.084 145 T CA -0.819 61.304 62.100 0.040 0.000 1.008 145 T CB 0.422 69.296 68.868 0.010 0.000 1.170 145 T HN 0.516 nan 8.240 nan 0.000 0.509 146 L N 1.239 122.457 121.223 -0.008 0.000 2.483 146 L HA 0.396 4.736 4.340 -0.000 0.000 0.277 146 L C 1.997 178.840 176.870 -0.045 0.000 1.248 146 L CA 1.052 55.876 54.840 -0.027 0.000 0.825 146 L CB -0.503 41.500 42.059 -0.094 0.000 1.096 146 L HN 1.248 nan 8.230 nan 0.000 0.512 147 G N 0.167 108.935 108.800 -0.053 0.000 2.579 147 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.222 147 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.222 147 G C 0.700 175.572 174.900 -0.047 0.000 1.201 147 G CA 0.426 45.490 45.100 -0.060 0.000 0.710 147 G HN 0.688 nan 8.290 nan 0.000 0.516 148 D N 1.044 121.424 120.400 -0.033 0.000 2.178 148 D HA 0.064 4.704 4.640 -0.000 0.000 0.201 148 D C 2.608 178.873 176.300 -0.059 0.000 0.980 148 D CA 1.051 55.034 54.000 -0.028 0.000 0.842 148 D CB -0.259 40.540 40.800 -0.000 0.000 0.948 148 D HN 0.499 nan 8.370 nan 0.000 0.472 149 L N 0.086 121.264 121.223 -0.075 0.000 2.261 149 L HA -0.132 4.208 4.340 -0.000 0.000 0.216 149 L C 2.080 178.897 176.870 -0.089 0.000 1.114 149 L CA 0.565 55.332 54.840 -0.122 0.000 0.777 149 L CB -0.391 41.633 42.059 -0.058 0.000 0.910 149 L HN 0.137 nan 8.230 nan 0.000 0.440 150 L N -0.253 120.932 121.223 -0.063 0.000 2.201 150 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 150 L C 1.782 178.617 176.870 -0.058 0.000 1.105 150 L CA 0.760 55.565 54.840 -0.059 0.000 0.775 150 L CB -0.397 41.626 42.059 -0.061 0.000 0.913 150 L HN 0.364 nan 8.230 nan 0.000 0.440 151 N N -0.314 118.353 118.700 -0.054 0.000 2.398 151 N HA 0.158 4.898 4.740 -0.000 0.000 0.188 151 N C 0.392 175.877 175.510 -0.042 0.000 1.122 151 N CA 0.362 53.389 53.050 -0.038 0.000 0.866 151 N CB 0.427 38.901 38.487 -0.022 0.000 0.970 151 N HN 0.271 nan 8.380 nan 0.000 0.462 152 L N 0.306 121.480 121.223 -0.081 0.000 2.416 152 L HA 0.362 4.702 4.340 -0.000 0.000 0.263 152 L C 0.407 177.210 176.870 -0.112 0.000 1.065 152 L CA -0.616 54.164 54.840 -0.099 0.000 0.798 152 L CB 0.934 42.858 42.059 -0.224 0.000 1.267 152 L HN -0.104 nan 8.230 nan 0.000 0.467 153 Q N 0.725 120.451 119.800 -0.124 0.000 2.456 153 Q HA 0.547 4.887 4.340 -0.000 0.000 0.284 153 Q C -1.368 174.439 176.000 -0.321 0.000 1.061 153 Q CA -0.704 54.938 55.803 -0.268 0.000 0.799 153 Q CB 3.321 31.789 28.738 -0.451 0.000 1.445 153 Q HN 0.464 nan 8.270 nan 0.000 0.411 154 I N 2.120 122.464 120.570 -0.376 0.000 2.354 154 I HA 0.284 4.454 4.170 -0.000 0.000 0.286 154 I C -1.095 174.816 176.117 -0.343 0.000 1.007 154 I CA -0.590 60.562 61.300 -0.246 0.000 1.167 154 I CB 0.559 38.475 38.000 -0.141 0.000 1.320 154 I HN 0.441 nan 8.210 nan 0.000 0.458 155 Y N 6.512 126.787 120.300 -0.042 0.000 2.308 155 Y HA 0.467 5.017 4.550 0.000 0.000 0.329 155 Y C -0.177 175.828 175.900 0.175 0.000 1.111 155 Y CA -0.608 57.509 58.100 0.028 0.000 1.179 155 Y CB 1.208 39.611 38.460 -0.095 0.000 1.201 155 Y HN 0.377 nan 8.280 nan 0.000 0.483 156 L N 5.497 126.933 121.223 0.355 0.000 2.406 156 L HA 0.450 4.790 4.340 -0.000 0.000 0.272 156 L C -1.729 175.365 176.870 0.372 0.000 0.980 156 L CA -1.106 53.941 54.840 0.345 0.000 0.831 156 L CB 0.876 43.030 42.059 0.158 0.000 1.253 156 L HN 0.599 nan 8.230 nan 0.000 0.406 157 Y N 4.568 125.007 120.300 0.231 0.000 2.487 157 Y HA 0.872 5.422 4.550 0.000 0.000 0.337 157 Y C -0.823 175.083 175.900 0.010 0.000 1.076 157 Y CA -0.389 57.742 58.100 0.053 0.000 1.115 157 Y CB 1.955 40.301 38.460 -0.191 0.000 1.235 157 Y HN 0.825 nan 8.280 nan 0.000 0.468 158 A N 2.240 124.539 122.820 -0.868 0.000 2.427 158 A HA 0.429 4.749 4.320 -0.000 0.000 0.298 158 A C 0.086 177.126 177.584 -0.907 0.000 1.036 158 A CA -0.162 51.514 52.037 -0.601 0.000 0.701 158 A CB 0.906 19.742 19.000 -0.273 0.000 1.250 158 A HN 1.037 nan 8.150 nan 0.000 0.412 159 S N 0.988 116.414 115.700 -0.457 0.000 2.522 159 S HA 0.121 4.591 4.470 -0.000 0.000 0.227 159 S C 0.364 174.871 174.600 -0.155 0.000 0.986 159 S CA 0.888 58.947 58.200 -0.235 0.000 0.929 159 S CB -0.174 63.042 63.200 0.026 0.000 0.769 159 S HN 0.733 nan 8.310 nan 0.000 0.529 160 E N 0.005 120.115 120.200 -0.150 0.000 2.433 160 E HA 0.660 5.010 4.350 -0.000 0.000 0.273 160 E C -1.123 175.420 176.600 -0.096 0.000 0.950 160 E CA -1.147 55.197 56.400 -0.093 0.000 0.796 160 E CB 1.837 31.506 29.700 -0.051 0.000 1.330 160 E HN 0.229 nan 8.360 nan 0.000 0.455 161 A N 0.952 123.733 122.820 -0.065 0.000 2.540 161 A HA 0.332 4.652 4.320 -0.000 0.000 0.239 161 A C -0.314 177.242 177.584 -0.046 0.000 1.061 161 A CA 0.061 52.066 52.037 -0.054 0.000 0.758 161 A CB 0.062 19.040 19.000 -0.036 0.000 0.991 161 A HN 0.240 nan 8.150 nan 0.000 0.502 162 V N 5.712 125.599 119.914 -0.044 0.000 2.569 162 V HA 0.316 4.436 4.120 -0.000 0.000 0.301 162 V C -2.315 173.765 176.094 -0.023 0.000 1.044 162 V CA -1.342 60.939 62.300 -0.032 0.000 0.874 162 V CB 1.878 33.680 31.823 -0.035 0.000 1.002 162 V HN 0.826 nan 8.190 nan 0.000 0.424 163 P HA 0.155 nan 4.420 nan 0.000 0.270 163 P C -0.264 177.029 177.300 -0.012 0.000 1.221 163 P CA 0.181 63.273 63.100 -0.012 0.000 0.788 163 P CB 0.493 32.188 31.700 -0.008 0.000 0.904 164 A N 1.977 124.790 122.820 -0.011 0.000 2.332 164 A HA 0.289 4.609 4.320 -0.000 0.000 0.258 164 A C 0.687 178.264 177.584 -0.012 0.000 1.087 164 A CA -0.061 51.968 52.037 -0.012 0.000 0.802 164 A CB -0.175 18.818 19.000 -0.012 0.000 1.042 164 A HN 0.617 nan 8.150 nan 0.000 0.489 165 K N -1.425 118.965 120.400 -0.016 0.000 3.529 165 K HA -0.261 4.059 4.320 -0.000 0.000 0.313 165 K C 1.066 177.658 176.600 -0.013 0.000 1.316 165 K CA 1.592 57.868 56.287 -0.017 0.000 0.988 165 K CB -2.402 30.091 32.500 -0.012 0.000 1.252 165 K HN 1.264 nan 8.250 nan 0.000 0.438 166 A N 0.558 123.372 122.820 -0.009 0.000 2.209 166 A HA 0.231 4.551 4.320 -0.000 0.000 0.212 166 A C 0.694 178.279 177.584 0.001 0.000 1.158 166 A CA 0.896 52.932 52.037 -0.002 0.000 0.742 166 A CB 0.447 19.446 19.000 -0.001 0.000 0.790 166 A HN 0.044 nan 8.150 nan 0.000 0.472 167 V N 0.368 120.275 119.914 -0.012 0.000 2.569 167 V HA 0.330 4.450 4.120 -0.000 0.000 0.301 167 V C -0.967 175.091 176.094 -0.061 0.000 1.044 167 V CA -0.605 61.685 62.300 -0.016 0.000 0.874 167 V CB 1.956 33.777 31.823 -0.004 0.000 1.002 167 V HN -0.002 nan 8.190 nan 0.000 0.424 168 V N 5.540 125.393 119.914 -0.101 0.000 2.398 168 V HA 0.462 4.582 4.120 -0.000 0.000 0.286 168 V C -0.127 175.744 176.094 -0.371 0.000 1.026 168 V CA -0.667 61.489 62.300 -0.241 0.000 0.868 168 V CB 1.928 33.574 31.823 -0.295 0.000 0.982 168 V HN 0.588 nan 8.190 nan 0.000 0.443 169 V N 5.333 125.021 119.914 -0.377 0.000 2.333 169 V HA 0.341 4.461 4.120 -0.000 0.000 0.274 169 V C 0.050 175.794 176.094 -0.583 0.000 1.028 169 V CA -0.618 61.462 62.300 -0.367 0.000 0.851 169 V CB 0.482 32.190 31.823 -0.192 0.000 1.000 169 V HN 0.774 nan 8.190 nan 0.000 0.456 170 H N 4.842 123.544 119.070 -0.613 0.000 2.548 170 H HA 0.504 5.060 4.556 -0.000 0.000 0.331 170 H C -0.663 174.321 175.328 -0.573 0.000 1.093 170 H CA -0.474 55.103 56.048 -0.784 0.000 1.367 170 H CB 2.195 30.917 29.762 -1.734 0.000 1.455 170 H HN 0.368 nan 8.280 nan 0.000 0.519 171 L N 3.063 124.007 121.223 -0.464 0.000 2.410 171 L HA 0.284 4.624 4.340 -0.000 0.000 0.270 171 L C -0.589 175.962 176.870 -0.531 0.000 0.983 171 L CA -0.329 54.187 54.840 -0.540 0.000 0.822 171 L CB 1.780 43.303 42.059 -0.893 0.000 1.285 171 L HN 0.609 nan 8.230 nan 0.000 0.409 172 E N 4.286 124.336 120.200 -0.250 0.000 2.216 172 E HA 0.516 4.866 4.350 -0.000 0.000 0.260 172 E C -1.435 175.125 176.600 -0.066 0.000 0.880 172 E CA -0.645 55.688 56.400 -0.111 0.000 0.765 172 E CB 2.392 32.137 29.700 0.074 0.000 1.174 172 E HN 0.307 nan 8.360 nan 0.000 0.417 173 V N 2.842 122.733 119.914 -0.038 0.000 2.417 173 V HA 0.198 4.318 4.120 -0.000 0.000 0.291 173 V C 0.059 176.230 176.094 0.128 0.000 1.024 173 V CA -0.747 61.608 62.300 0.093 0.000 0.861 173 V CB 1.527 33.469 31.823 0.198 0.000 0.985 173 V HN 0.663 nan 8.190 nan 0.000 0.436 174 E N 5.300 125.569 120.200 0.116 0.000 2.194 174 E HA 0.480 4.830 4.350 -0.000 0.000 0.284 174 E C -0.850 175.889 176.600 0.230 0.000 1.035 174 E CA -0.378 56.069 56.400 0.079 0.000 0.836 174 E CB 0.659 30.392 29.700 0.056 0.000 1.070 174 E HN 0.975 nan 8.360 nan 0.000 0.401 175 H N 0.322 119.586 119.070 0.323 0.000 2.977 175 H HA 0.394 4.950 4.556 -0.000 0.000 0.350 175 H C -1.001 174.384 175.328 0.095 0.000 1.238 175 H CA -1.006 55.228 56.048 0.310 0.000 1.124 175 H CB 0.263 30.119 29.762 0.156 0.000 1.866 175 H HN 0.156 nan 8.280 nan 0.000 0.550 176 V N 1.488 121.363 119.914 -0.065 0.000 2.673 176 V HA 0.010 4.130 4.120 -0.000 0.000 0.303 176 V C 1.065 177.146 176.094 -0.021 0.000 1.046 176 V CA 0.026 62.027 62.300 -0.499 0.000 1.126 176 V CB 0.107 31.663 31.823 -0.445 0.000 0.934 176 V HN 0.711 nan 8.190 nan 0.000 0.487 177 R N 6.642 127.076 120.500 -0.110 0.000 2.458 177 R HA 0.148 4.488 4.340 -0.000 0.000 0.303 177 R C -2.024 174.216 176.300 -0.100 0.000 1.013 177 R CA -1.132 54.958 56.100 -0.018 0.000 1.026 177 R CB 0.439 30.726 30.300 -0.023 0.000 0.948 177 R HN 0.572 nan 8.270 nan 0.000 0.417 178 P HA 0.012 nan 4.420 nan 0.000 0.270 178 P C -0.769 176.194 177.300 -0.561 0.000 1.223 178 P CA -0.182 62.773 63.100 -0.241 0.000 0.785 178 P CB 0.807 32.411 31.700 -0.159 0.000 0.923 179 T N -0.779 113.455 114.554 -0.533 0.000 2.928 179 T HA 0.657 5.007 4.350 -0.000 0.000 0.284 179 T C -0.043 174.236 174.700 -0.702 0.000 1.008 179 T CA -0.497 61.156 62.100 -0.745 0.000 1.057 179 T CB 0.322 69.003 68.868 -0.312 0.000 1.018 179 T HN 0.239 nan 8.240 nan 0.000 0.493 180 F N -0.796 119.144 119.950 -0.018 0.000 2.575 180 F HA 0.602 5.129 4.527 0.000 0.000 0.330 180 F C 0.217 175.993 175.800 -0.039 0.000 1.056 180 F CA -2.094 55.889 58.000 -0.029 0.000 0.964 180 F CB 0.189 39.166 39.000 -0.039 0.000 1.258 180 F HN 0.392 nan 8.300 nan 0.000 0.484 181 D N 0.815 121.317 120.400 0.169 0.000 2.425 181 D HA 0.087 4.727 4.640 -0.000 0.000 0.247 181 D C -0.025 176.262 176.300 -0.022 0.000 1.147 181 D CA 0.449 54.493 54.000 0.073 0.000 0.879 181 D CB 0.820 41.636 40.800 0.027 0.000 1.179 181 D HN 0.507 nan 8.370 nan 0.000 0.456 182 D N 2.362 122.702 120.400 -0.101 0.000 2.441 182 D HA 0.070 4.710 4.640 -0.000 0.000 0.210 182 D C -0.239 175.628 176.300 -0.721 0.000 1.102 182 D CA 0.118 53.858 54.000 -0.433 0.000 0.840 182 D CB 0.389 40.825 40.800 -0.607 0.000 0.990 182 D HN 0.269 nan 8.370 nan 0.000 0.505 183 F N -0.203 119.702 119.950 -0.075 0.000 2.546 183 F HA 0.423 4.950 4.527 -0.000 0.000 0.320 183 F C 0.324 176.069 175.800 -0.090 0.000 1.076 183 F CA -1.166 56.808 58.000 -0.044 0.000 0.928 183 F CB 1.228 40.245 39.000 0.029 0.000 1.189 183 F HN -0.332 nan 8.300 nan 0.000 0.465 184 F N 0.311 120.388 119.950 0.212 0.000 2.378 184 F HA 0.321 4.848 4.527 -0.000 0.000 0.319 184 F C 1.029 176.905 175.800 0.126 0.000 1.155 184 F CA -0.266 57.812 58.000 0.130 0.000 1.157 184 F CB 0.791 39.855 39.000 0.106 0.000 1.252 184 F HN 0.299 nan 8.300 nan 0.000 0.550 185 T N 3.962 118.698 114.554 0.303 0.000 2.888 185 T HA 0.092 4.442 4.350 -0.000 0.000 0.301 185 T C -2.190 172.596 174.700 0.144 0.000 1.001 185 T CA -0.783 61.416 62.100 0.164 0.000 1.147 185 T CB 0.237 69.168 68.868 0.105 0.000 0.931 185 T HN 0.242 nan 8.240 nan 0.000 0.541 186 P HA 0.098 nan 4.420 nan 0.000 0.256 186 P C 1.010 178.320 177.300 0.018 0.000 1.688 186 P CA -0.172 62.974 63.100 0.078 0.000 1.162 186 P CB -0.022 31.709 31.700 0.051 0.000 1.870 187 V N 0.471 120.359 119.914 -0.043 0.000 2.379 187 V HA -0.080 4.040 4.120 -0.000 0.000 0.243 187 V C 1.508 177.485 176.094 -0.195 0.000 1.035 187 V CA 0.717 62.913 62.300 -0.174 0.000 1.035 187 V CB -1.938 29.680 31.823 -0.341 0.000 0.673 187 V HN 0.163 nan 8.190 nan 0.000 0.457 188 Y N 2.510 122.812 120.300 0.003 0.000 2.715 188 Y HA 0.349 4.899 4.550 -0.000 0.000 0.368 188 Y C 0.988 176.891 175.900 0.004 0.000 1.125 188 Y CA 0.109 58.208 58.100 -0.002 0.000 1.447 188 Y CB -0.956 37.498 38.460 -0.009 0.000 1.438 188 Y HN 0.425 nan 8.280 nan 0.000 0.472 189 R N 0.000 120.551 120.500 0.085 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 0.059 0.000 0.921 189 R CB 0.000 30.338 30.300 0.063 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535