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_P 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 0.000 177.580 177.584 -0.007 0.000 1.274 36 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 36 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 37 A N -1.287 121.528 122.820 -0.008 0.000 2.354 37 A HA 0.991 5.311 4.320 -0.000 0.000 0.321 37 A C 0.271 177.848 177.584 -0.011 0.000 1.125 37 A CA 0.159 52.190 52.037 -0.010 0.000 0.799 37 A CB 1.313 20.307 19.000 -0.009 0.000 1.293 37 A HN 2.694 nan 8.150 nan 0.000 0.452 38 G N -1.142 107.650 108.800 -0.013 0.000 2.340 38 G HA2 0.462 4.422 3.960 -0.000 0.000 0.299 38 G HA3 0.462 4.422 3.960 -0.000 0.000 0.299 38 G C -0.703 174.186 174.900 -0.018 0.000 1.291 38 G CA 0.106 45.197 45.100 -0.015 0.000 0.841 38 G HN 0.631 nan 8.290 nan 0.000 0.500 39 Q N -1.173 118.615 119.800 -0.021 0.000 1.921 39 Q HA 0.177 4.517 4.340 -0.000 0.000 0.192 39 Q C 0.845 176.828 176.000 -0.029 0.000 0.755 39 Q CA 0.672 56.460 55.803 -0.024 0.000 0.904 39 Q CB 1.378 30.103 28.738 -0.023 0.000 1.222 39 Q HN 0.925 nan 8.270 nan 0.000 0.417 40 G N 1.294 110.078 108.800 -0.027 0.000 4.486 40 G HA2 0.361 4.321 3.960 -0.000 0.000 0.306 40 G HA3 0.361 4.321 3.960 -0.000 0.000 0.306 40 G C -0.360 174.523 174.900 -0.029 0.000 1.331 40 G CA -0.137 44.946 45.100 -0.030 0.000 1.113 40 G HN -0.153 nan 8.290 nan 0.000 0.594 41 K N 0.279 120.661 120.400 -0.031 0.000 2.371 41 K HA 0.703 5.023 4.320 -0.000 0.000 0.251 41 K C -0.177 176.401 176.600 -0.036 0.000 0.934 41 K CA -0.712 55.558 56.287 -0.028 0.000 0.798 41 K CB 2.728 35.214 32.500 -0.023 0.000 1.204 41 K HN 0.172 nan 8.250 nan 0.000 0.427 42 A N 1.788 124.587 122.820 -0.035 0.000 2.271 42 A HA 0.436 4.756 4.320 -0.000 0.000 0.288 42 A C -0.370 177.194 177.584 -0.033 0.000 1.094 42 A CA -0.537 51.475 52.037 -0.042 0.000 0.828 42 A CB 0.232 19.207 19.000 -0.041 0.000 1.091 42 A HN 0.746 nan 8.150 nan 0.000 0.493 43 I N 0.267 120.815 120.570 -0.036 0.000 2.396 43 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 43 I C 0.296 176.401 176.117 -0.020 0.000 1.056 43 I CA -0.022 61.261 61.300 -0.029 0.000 1.365 43 I CB 0.182 38.163 38.000 -0.031 0.000 1.407 43 I HN 0.575 nan 8.210 nan 0.000 0.509 44 K N 6.427 126.817 120.400 -0.017 0.000 2.174 44 K HA 0.694 5.014 4.320 -0.000 0.000 0.275 44 K C -0.349 176.242 176.600 -0.015 0.000 1.015 44 K CA -0.631 55.650 56.287 -0.011 0.000 0.933 44 K CB 1.027 33.524 32.500 -0.006 0.000 1.025 44 K HN 0.834 nan 8.250 nan 0.000 0.463 45 A N 4.749 127.566 122.820 -0.006 0.000 2.462 45 A HA 0.219 4.539 4.320 -0.000 0.000 0.243 45 A C 0.571 178.146 177.584 -0.015 0.000 1.076 45 A CA -0.578 51.451 52.037 -0.012 0.000 0.773 45 A CB -0.276 18.736 19.000 0.020 0.000 1.010 45 A HN 0.846 nan 8.150 nan 0.000 0.493 46 I N 0.020 120.543 120.570 -0.079 0.000 3.246 46 I HA 0.438 4.607 4.170 -0.000 0.000 0.280 46 I C 0.764 176.914 176.117 0.055 0.000 1.239 46 I CA -0.467 60.789 61.300 -0.073 0.000 1.336 46 I CB 0.367 38.235 38.000 -0.220 0.000 1.383 46 I HN 0.715 nan 8.210 nan 0.000 0.617 47 A N 3.355 126.225 122.820 0.083 0.000 2.546 47 A HA 0.407 4.727 4.320 -0.000 0.000 0.243 47 A C 1.334 179.075 177.584 0.262 0.000 1.063 47 A CA 0.481 52.600 52.037 0.137 0.000 0.757 47 A CB -0.741 18.315 19.000 0.093 0.000 0.991 47 A HN 1.823 nan 8.150 nan 0.000 0.503 48 G N 0.707 109.621 108.800 0.190 0.000 2.225 48 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 48 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 48 G C 0.016 174.955 174.900 0.065 0.000 0.988 48 G CA 0.733 45.905 45.100 0.119 0.000 0.625 48 G HN 0.835 nan 8.290 nan 0.000 0.527 49 Y N 1.154 121.460 120.300 0.011 0.000 2.534 49 Y HA 0.725 5.275 4.550 -0.000 0.000 0.329 49 Y C 0.807 176.681 175.900 -0.043 0.000 1.154 49 Y CA -0.564 57.530 58.100 -0.010 0.000 1.192 49 Y CB 2.075 40.528 38.460 -0.011 0.000 1.275 49 Y HN 0.556 nan 8.280 nan 0.000 0.491 50 S N 0.047 115.768 115.700 0.036 0.000 2.685 50 S HA 0.793 5.263 4.470 -0.000 0.000 0.282 50 S C -1.404 173.087 174.600 -0.180 0.000 1.159 50 S CA -0.914 57.261 58.200 -0.042 0.000 0.833 50 S CB 1.557 64.743 63.200 -0.022 0.000 1.151 50 S HN 0.463 nan 8.310 nan 0.000 0.485 51 I N 1.733 122.246 120.570 -0.095 0.000 2.418 51 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 51 I C -0.494 175.636 176.117 0.022 0.000 1.008 51 I CA -0.428 60.830 61.300 -0.070 0.000 1.104 51 I CB 2.070 40.072 38.000 0.004 0.000 1.264 51 I HN 0.575 nan 8.210 nan 0.000 0.438 52 S N 6.327 122.084 115.700 0.096 0.000 2.480 52 S HA 0.504 4.974 4.470 -0.000 0.000 0.286 52 S C -0.453 174.327 174.600 0.300 0.000 1.180 52 S CA -0.798 57.584 58.200 0.303 0.000 1.075 52 S CB 1.013 64.549 63.200 0.560 0.000 0.996 52 S HN 0.435 nan 8.310 nan 0.000 0.487 53 K N 1.952 122.535 120.400 0.305 0.000 2.316 53 K HA 0.697 5.017 4.320 -0.000 0.000 0.251 53 K C -1.129 175.701 176.600 0.384 0.000 0.934 53 K CA -0.846 55.567 56.287 0.209 0.000 0.802 53 K CB 2.066 34.665 32.500 0.165 0.000 1.171 53 K HN 0.762 nan 8.250 nan 0.000 0.426 54 W N 0.723 122.059 121.300 0.059 0.000 3.059 54 W HA 0.355 5.015 4.660 -0.000 0.000 0.329 54 W C -1.419 175.068 176.519 -0.054 0.000 1.246 54 W CA -0.776 56.579 57.345 0.015 0.000 1.190 54 W CB 0.494 29.956 29.460 0.003 0.000 1.423 54 W HN 0.661 nan 8.180 nan 0.000 0.571 55 E N 1.620 121.929 120.200 0.181 0.000 2.428 55 E HA 0.899 5.249 4.350 -0.000 0.000 0.259 55 E C -1.293 175.317 176.600 0.016 0.000 0.930 55 E CA -1.588 54.745 56.400 -0.113 0.000 0.823 55 E CB 2.213 31.706 29.700 -0.347 0.000 1.403 55 E HN 1.033 nan 8.360 nan 0.000 0.415 56 A N 0.571 123.315 122.820 -0.128 0.000 2.532 56 A HA 0.456 4.776 4.320 -0.000 0.000 0.296 56 A C -1.041 176.475 177.584 -0.114 0.000 1.058 56 A CA -0.646 51.353 52.037 -0.062 0.000 0.729 56 A CB 1.953 20.943 19.000 -0.016 0.000 1.285 56 A HN 0.370 nan 8.150 nan 0.000 0.396 57 S N 0.948 116.602 115.700 -0.077 0.000 2.562 57 S HA 0.607 5.077 4.470 -0.000 0.000 0.275 57 S C 0.905 175.473 174.600 -0.054 0.000 1.281 57 S CA 0.316 58.472 58.200 -0.072 0.000 1.045 57 S CB 0.465 63.635 63.200 -0.050 0.000 0.962 57 S HN 1.765 nan 8.310 nan 0.000 0.503 58 S N 3.524 119.195 115.700 -0.048 0.000 2.624 58 S HA 0.381 4.851 4.470 -0.000 0.000 0.263 58 S C -0.646 173.940 174.600 -0.024 0.000 1.287 58 S CA -0.616 57.565 58.200 -0.032 0.000 0.990 58 S CB 0.423 63.611 63.200 -0.021 0.000 0.950 58 S HN 0.704 nan 8.310 nan 0.000 0.561 59 D N 0.518 120.907 120.400 -0.018 0.000 2.269 59 D HA 0.538 5.178 4.640 -0.000 0.000 0.244 59 D C 0.231 176.523 176.300 -0.012 0.000 0.992 59 D CA -0.306 53.685 54.000 -0.015 0.000 0.894 59 D CB 1.718 42.510 40.800 -0.014 0.000 1.248 59 D HN 0.872 nan 8.370 nan 0.000 0.468 60 A N 1.314 124.127 122.820 -0.012 0.000 2.583 60 A HA 0.201 4.521 4.320 -0.000 0.000 0.231 60 A C 0.125 177.700 177.584 -0.015 0.000 1.065 60 A CA 0.422 52.451 52.037 -0.013 0.000 0.760 60 A CB 0.064 19.056 19.000 -0.012 0.000 1.001 60 A HN 0.623 nan 8.150 nan 0.000 0.509 61 I N 1.381 121.937 120.570 -0.023 0.000 2.571 61 I HA 0.450 4.619 4.170 -0.000 0.000 0.289 61 I C 0.220 176.307 176.117 -0.051 0.000 1.115 61 I CA -0.341 60.939 61.300 -0.033 0.000 1.045 61 I CB 2.109 40.088 38.000 -0.036 0.000 1.238 61 I HN 0.874 nan 8.210 nan 0.000 0.424 62 T N 4.132 118.657 114.554 -0.048 0.000 2.913 62 T HA 0.671 5.021 4.350 -0.000 0.000 0.287 62 T C 0.598 175.243 174.700 -0.091 0.000 1.008 62 T CA -0.326 61.741 62.100 -0.054 0.000 1.067 62 T CB 1.416 70.265 68.868 -0.031 0.000 0.996 62 T HN 0.878 nan 8.240 nan 0.000 0.513 63 A N 2.907 125.675 122.820 -0.087 0.000 2.616 63 A HA 0.226 4.546 4.320 -0.000 0.000 0.234 63 A C 1.347 178.854 177.584 -0.128 0.000 1.024 63 A CA 0.055 52.023 52.037 -0.116 0.000 0.758 63 A CB -0.483 18.478 19.000 -0.065 0.000 0.939 63 A HN 1.007 nan 8.150 nan 0.000 0.510 64 K N -1.554 118.709 120.400 -0.228 0.000 3.495 64 K HA -0.264 4.055 4.320 -0.000 0.000 0.315 64 K C 0.576 177.136 176.600 -0.066 0.000 1.301 64 K CA 1.577 57.787 56.287 -0.128 0.000 0.985 64 K CB -2.814 29.713 32.500 0.046 0.000 1.244 64 K HN 1.621 nan 8.250 nan 0.000 0.433 65 A N 0.835 123.576 122.820 -0.132 0.000 2.296 65 A HA 0.534 4.854 4.320 -0.000 0.000 0.264 65 A C 0.248 177.858 177.584 0.043 0.000 1.097 65 A CA 0.425 52.453 52.037 -0.015 0.000 0.811 65 A CB 0.522 19.509 19.000 -0.021 0.000 1.072 65 A HN 0.164 nan 8.150 nan 0.000 0.495 66 T N 2.333 116.976 114.554 0.148 0.000 3.038 66 T HA 0.267 4.617 4.350 -0.000 0.000 0.344 66 T C -0.600 174.235 174.700 0.224 0.000 1.054 66 T CA -0.598 61.660 62.100 0.264 0.000 1.092 66 T CB 0.060 69.162 68.868 0.390 0.000 1.031 66 T HN 0.652 nan 8.240 nan 0.000 0.482 67 N N 1.846 120.640 118.700 0.158 0.000 2.354 67 N HA 0.584 5.324 4.740 -0.000 0.000 0.246 67 N C -0.023 175.539 175.510 0.087 0.000 1.285 67 N CA -0.533 52.575 53.050 0.096 0.000 0.925 67 N CB 0.470 38.983 38.487 0.045 0.000 1.174 67 N HN 0.729 nan 8.380 nan 0.000 0.478 68 A N 0.990 123.797 122.820 -0.021 0.000 3.127 68 A HA 0.282 4.602 4.320 -0.000 0.000 0.319 68 A C 0.125 177.573 177.584 -0.226 0.000 1.104 68 A CA -0.719 51.180 52.037 -0.230 0.000 0.802 68 A CB -0.288 18.570 19.000 -0.237 0.000 1.193 68 A HN 0.605 nan 8.150 nan 0.000 0.479 69 M N 0.528 120.018 119.600 -0.183 0.000 2.198 69 M HA 0.589 5.069 4.480 -0.000 0.000 0.315 69 M C 0.181 176.379 176.300 -0.171 0.000 1.134 69 M CA 0.044 55.264 55.300 -0.134 0.000 1.171 69 M CB 0.383 32.929 32.600 -0.089 0.000 1.413 69 M HN 0.534 nan 8.290 nan 0.000 0.467 70 S N 0.538 116.169 115.700 -0.114 0.000 2.607 70 S HA 0.729 5.199 4.470 -0.000 0.000 0.303 70 S C -0.439 174.128 174.600 -0.055 0.000 1.086 70 S CA -0.988 57.148 58.200 -0.106 0.000 0.995 70 S CB 1.375 64.521 63.200 -0.089 0.000 1.084 70 S HN 0.543 nan 8.310 nan 0.000 0.507 71 I N 2.068 122.612 120.570 -0.043 0.000 2.496 71 I HA 0.251 4.421 4.170 -0.000 0.000 0.285 71 I C 0.311 176.437 176.117 0.015 0.000 1.080 71 I CA 0.668 61.990 61.300 0.038 0.000 1.404 71 I CB 0.656 38.676 38.000 0.034 0.000 1.403 71 I HN 0.698 nan 8.210 nan 0.000 0.539 72 T N 7.232 121.804 114.554 0.030 0.000 2.892 72 T HA 0.472 4.822 4.350 -0.000 0.000 0.311 72 T C -0.148 174.333 174.700 -0.365 0.000 1.033 72 T CA -0.645 61.380 62.100 -0.125 0.000 0.991 72 T CB 0.499 69.295 68.868 -0.121 0.000 0.981 72 T HN 0.082 nan 8.240 nan 0.000 0.457 73 L N 4.717 125.706 121.223 -0.390 0.000 2.483 73 L HA 0.287 4.627 4.340 -0.000 0.000 0.276 73 L C -1.922 174.550 176.870 -0.663 0.000 1.213 73 L CA -1.215 53.238 54.840 -0.646 0.000 0.843 73 L CB -0.455 41.375 42.059 -0.382 0.000 1.107 73 L HN 0.375 nan 8.230 nan 0.000 0.487 74 P HA 0.056 nan 4.420 nan 0.000 0.275 74 P C 0.622 177.778 177.300 -0.239 0.000 1.228 74 P CA -0.271 62.555 63.100 -0.456 0.000 0.786 74 P CB 0.446 31.920 31.700 -0.376 0.000 0.927 75 H N 2.669 121.620 119.070 -0.199 0.000 2.292 75 H HA -0.230 4.326 4.556 -0.000 0.000 0.292 75 H C 0.965 176.224 175.328 -0.116 0.000 1.100 75 H CA 2.395 58.361 56.048 -0.137 0.000 1.238 75 H CB -0.060 29.644 29.762 -0.095 0.000 1.355 75 H HN 0.446 nan 8.280 nan 0.000 0.484 76 E N 0.365 120.623 120.200 0.096 0.000 2.273 76 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 76 E C 2.217 178.790 176.600 -0.045 0.000 1.002 76 E CA 0.822 57.256 56.400 0.057 0.000 0.828 76 E CB -0.214 29.513 29.700 0.046 0.000 0.747 76 E HN 0.502 nan 8.360 nan 0.000 0.491 77 L N -0.185 120.965 121.223 -0.122 0.000 2.640 77 L HA 0.166 4.506 4.340 -0.000 0.000 0.230 77 L C 1.339 178.090 176.870 -0.198 0.000 1.123 77 L CA 0.023 54.760 54.840 -0.172 0.000 0.900 77 L CB 0.297 42.230 42.059 -0.210 0.000 1.146 77 L HN -0.012 nan 8.230 nan 0.000 0.484 78 S N -0.370 115.190 115.700 -0.232 0.000 2.522 78 S HA -0.031 4.439 4.470 -0.000 0.000 0.227 78 S C 1.189 175.671 174.600 -0.197 0.000 0.986 78 S CA 0.286 58.336 58.200 -0.250 0.000 0.929 78 S CB -0.134 62.848 63.200 -0.363 0.000 0.769 78 S HN 0.577 nan 8.310 nan 0.000 0.529 79 S N 1.398 117.001 115.700 -0.162 0.000 2.576 79 S HA 0.158 4.628 4.470 -0.000 0.000 0.272 79 S C 0.886 175.425 174.600 -0.101 0.000 1.352 79 S CA -0.388 57.744 58.200 -0.114 0.000 1.021 79 S CB 0.642 63.795 63.200 -0.079 0.000 0.887 79 S HN 0.092 nan 8.310 nan 0.000 0.542 80 E N 0.976 121.128 120.200 -0.079 0.000 2.106 80 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 80 E C 1.874 178.433 176.600 -0.067 0.000 0.984 80 E CA 1.251 57.610 56.400 -0.069 0.000 0.806 80 E CB -0.280 29.388 29.700 -0.053 0.000 0.750 80 E HN 0.757 nan 8.360 nan 0.000 0.458 81 K N 0.626 120.988 120.400 -0.063 0.000 2.063 81 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 81 K C 1.472 178.022 176.600 -0.084 0.000 1.048 81 K CA 1.597 57.846 56.287 -0.063 0.000 0.928 81 K CB -0.139 32.328 32.500 -0.055 0.000 0.713 81 K HN 0.063 nan 8.250 nan 0.000 0.442 82 N N 0.394 119.033 118.700 -0.100 0.000 2.251 82 N HA -0.048 4.692 4.740 -0.000 0.000 0.181 82 N C 0.992 176.418 175.510 -0.139 0.000 1.019 82 N CA 0.834 53.803 53.050 -0.134 0.000 0.862 82 N CB -0.052 38.345 38.487 -0.150 0.000 0.992 82 N HN 0.206 nan 8.380 nan 0.000 0.429 83 K N 1.003 121.331 120.400 -0.120 0.000 2.589 83 K HA -0.068 4.252 4.320 -0.000 0.000 0.195 83 K C 0.384 176.935 176.600 -0.081 0.000 1.040 83 K CA 0.715 56.938 56.287 -0.106 0.000 0.950 83 K CB 0.020 32.463 32.500 -0.095 0.000 0.781 83 K HN 0.370 nan 8.250 nan 0.000 0.486 84 E N 0.099 120.251 120.200 -0.080 0.000 2.583 84 E HA 0.122 4.472 4.350 -0.000 0.000 0.213 84 E C -0.539 176.026 176.600 -0.058 0.000 0.989 84 E CA -0.210 56.155 56.400 -0.057 0.000 0.991 84 E CB 0.541 30.212 29.700 -0.049 0.000 1.040 84 E HN 0.140 nan 8.360 nan 0.000 0.481 85 L N 2.287 123.458 121.223 -0.087 0.000 2.410 85 L HA 0.146 4.486 4.340 -0.000 0.000 0.273 85 L C 0.490 177.345 176.870 -0.025 0.000 1.152 85 L CA 0.034 54.820 54.840 -0.090 0.000 0.855 85 L CB 0.457 42.415 42.059 -0.169 0.000 1.129 85 L HN -0.142 nan 8.230 nan 0.000 0.463 86 K N 2.487 122.890 120.400 0.005 0.000 2.350 86 K HA 0.278 4.597 4.320 -0.000 0.000 0.279 86 K C -0.496 176.236 176.600 0.221 0.000 1.027 86 K CA -0.473 55.870 56.287 0.094 0.000 0.969 86 K CB 1.394 33.955 32.500 0.101 0.000 0.954 86 K HN 0.285 nan 8.250 nan 0.000 0.474 87 V N 2.079 122.136 119.914 0.238 0.000 2.785 87 V HA 0.214 4.334 4.120 -0.000 0.000 0.300 87 V C 1.060 177.334 176.094 0.300 0.000 1.062 87 V CA 0.105 62.583 62.300 0.297 0.000 1.029 87 V CB 1.535 33.496 31.823 0.229 0.000 1.024 87 V HN 1.082 nan 8.190 nan 0.000 0.477 88 G N 3.291 112.239 108.800 0.246 0.000 2.560 88 G HA2 0.288 4.248 3.960 -0.000 0.000 0.212 88 G HA3 0.288 4.248 3.960 -0.000 0.000 0.212 88 G C 0.167 175.120 174.900 0.087 0.000 2.038 88 G CA -0.458 44.681 45.100 0.064 0.000 0.728 88 G HN 0.529 nan 8.290 nan 0.000 0.784 89 R N -0.907 119.631 120.500 0.062 0.000 2.643 89 R HA 0.676 5.016 4.340 -0.000 0.000 0.272 89 R C -1.378 175.023 176.300 0.168 0.000 0.995 89 R CA -0.456 55.706 56.100 0.104 0.000 1.032 89 R CB 2.343 32.670 30.300 0.045 0.000 1.126 89 R HN 0.170 nan 8.270 nan 0.000 0.505 90 V N 2.791 122.853 119.914 0.248 0.000 2.686 90 V HA 0.374 4.494 4.120 -0.000 0.000 0.306 90 V C -1.235 175.042 176.094 0.306 0.000 1.065 90 V CA -0.854 61.601 62.300 0.258 0.000 0.894 90 V CB 1.903 33.922 31.823 0.327 0.000 1.004 90 V HN 0.465 nan 8.190 nan 0.000 0.424 91 L N 5.409 126.754 121.223 0.203 0.000 2.346 91 L HA 0.808 5.148 4.340 -0.000 0.000 0.274 91 L C -1.153 175.852 176.870 0.226 0.000 1.007 91 L CA -0.320 54.655 54.840 0.225 0.000 0.818 91 L CB 1.696 43.863 42.059 0.180 0.000 1.284 91 L HN 0.694 nan 8.230 nan 0.000 0.424 92 L N 5.623 127.016 121.223 0.283 0.000 2.438 92 L HA 0.682 5.022 4.340 -0.000 0.000 0.270 92 L C -1.706 175.355 176.870 0.318 0.000 0.972 92 L CA -0.308 54.662 54.840 0.217 0.000 0.831 92 L CB 1.298 43.494 42.059 0.228 0.000 1.273 92 L HN 0.861 nan 8.230 nan 0.000 0.405 93 W N 4.359 125.714 121.300 0.091 0.000 3.032 93 W HA 0.655 5.315 4.660 -0.000 0.000 0.341 93 W C -2.385 174.224 176.519 0.150 0.000 1.202 93 W CA -1.171 56.231 57.345 0.095 0.000 1.132 93 W CB 1.117 30.606 29.460 0.048 0.000 1.465 93 W HN 0.310 nan 8.180 nan 0.000 0.576 94 L N 1.694 123.151 121.223 0.389 0.000 2.342 94 L HA 0.808 5.148 4.340 -0.000 0.000 0.271 94 L C 0.412 177.488 176.870 0.342 0.000 1.008 94 L CA -0.908 54.069 54.840 0.227 0.000 0.818 94 L CB 2.016 44.181 42.059 0.177 0.000 1.296 94 L HN 0.685 nan 8.230 nan 0.000 0.427 95 G N 3.273 112.201 108.800 0.213 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 -0.842 174.141 174.900 0.138 0.000 1.333 95 G CA -0.341 44.910 45.100 0.252 0.000 0.973 95 G HN 0.339 nan 8.290 nan 0.000 0.507 96 L N 2.095 123.396 121.223 0.130 0.000 2.322 96 L HA 0.542 4.881 4.340 -0.000 0.000 0.269 96 L C -0.172 176.742 176.870 0.072 0.000 1.012 96 L CA -1.373 53.517 54.840 0.084 0.000 0.815 96 L CB 1.703 43.809 42.059 0.077 0.000 1.295 96 L HN 0.096 nan 8.230 nan 0.000 0.438 97 L N 2.001 123.255 121.223 0.051 0.000 2.426 97 L HA 0.164 4.504 4.340 -0.000 0.000 0.271 97 L C -1.263 175.632 176.870 0.041 0.000 1.169 97 L CA -1.234 53.631 54.840 0.043 0.000 0.836 97 L CB 0.426 42.503 42.059 0.030 0.000 1.112 97 L HN 0.355 nan 8.230 nan 0.000 0.465 98 P HA -0.174 nan 4.420 nan 0.000 0.216 98 P C 1.671 178.987 177.300 0.028 0.000 1.150 98 P CA 1.575 64.695 63.100 0.034 0.000 0.843 98 P CB 0.290 32.008 31.700 0.030 0.000 0.787 99 S N -1.159 114.555 115.700 0.024 0.000 2.368 99 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 99 S C 1.051 175.661 174.600 0.017 0.000 1.029 99 S CA 0.422 58.633 58.200 0.018 0.000 0.988 99 S CB -1.723 61.486 63.200 0.015 0.000 0.838 99 S HN -0.079 nan 8.310 nan 0.000 0.462 100 V N 3.296 123.222 119.914 0.020 0.000 2.707 100 V HA 0.223 4.343 4.120 -0.000 0.000 0.291 100 V C 0.884 176.988 176.094 0.018 0.000 1.002 100 V CA 0.356 62.667 62.300 0.017 0.000 1.200 100 V CB -1.852 29.985 31.823 0.024 0.000 0.854 100 V HN 0.696 nan 8.190 nan 0.000 0.462 101 A N 4.745 127.571 122.820 0.010 0.000 2.256 101 A HA 0.980 5.300 4.320 -0.000 0.000 0.318 101 A C 0.764 178.352 177.584 0.007 0.000 1.103 101 A CA 0.224 52.267 52.037 0.010 0.000 0.860 101 A CB 1.066 20.070 19.000 0.007 0.000 1.182 101 A HN 2.134 nan 8.150 nan 0.000 0.501 102 G N -0.516 108.291 108.800 0.011 0.000 2.582 102 G HA2 0.052 4.012 3.960 -0.000 0.000 0.222 102 G HA3 0.052 4.012 3.960 -0.000 0.000 0.222 102 G C -0.288 174.629 174.900 0.028 0.000 1.311 102 G CA 0.030 45.136 45.100 0.010 0.000 0.915 102 G HN 1.068 nan 8.290 nan 0.000 0.528 103 R N -0.426 120.098 120.500 0.041 0.000 2.534 103 R HA 0.658 4.998 4.340 -0.000 0.000 0.301 103 R C -0.497 175.867 176.300 0.105 0.000 0.961 103 R CA -0.956 55.192 56.100 0.080 0.000 0.871 103 R CB 0.783 31.146 30.300 0.105 0.000 1.170 103 R HN 0.501 nan 8.270 nan 0.000 0.446 104 I N 3.383 124.022 120.570 0.115 0.000 2.530 104 I HA 0.460 4.630 4.170 -0.000 0.000 0.297 104 I C -0.343 175.893 176.117 0.198 0.000 1.011 104 I CA -0.773 60.614 61.300 0.145 0.000 1.107 104 I CB 1.714 39.779 38.000 0.108 0.000 1.285 104 I HN 0.594 nan 8.210 nan 0.000 0.436 105 K N 3.520 124.085 120.400 0.274 0.000 2.469 105 K HA 0.908 5.228 4.320 -0.000 0.000 0.254 105 K C -1.208 175.685 176.600 0.488 0.000 0.939 105 K CA -0.722 55.747 56.287 0.303 0.000 0.812 105 K CB 3.269 35.832 32.500 0.105 0.000 1.301 105 K HN 0.783 nan 8.250 nan 0.000 0.433 106 A N 0.796 123.912 122.820 0.495 0.000 2.594 106 A HA 0.872 5.192 4.320 -0.000 0.000 0.291 106 A C -1.243 176.493 177.584 0.255 0.000 1.105 106 A CA -0.692 51.581 52.037 0.393 0.000 0.694 106 A CB 1.002 20.145 19.000 0.237 0.000 1.291 106 A HN 1.042 nan 8.150 nan 0.000 0.410 107 C N -1.390 117.967 119.300 0.095 0.000 3.259 107 C HA 0.797 5.256 4.460 -0.000 0.000 0.344 107 C C -1.471 173.569 174.990 0.083 0.000 1.401 107 C CA -0.670 58.412 59.018 0.107 0.000 1.219 107 C CB 0.668 28.366 27.740 -0.070 0.000 1.521 107 C HN 1.087 nan 8.230 nan 0.000 0.455 108 V N 1.704 121.671 119.914 0.088 0.000 2.444 108 V HA 0.892 5.012 4.120 -0.000 0.000 0.294 108 V C 0.463 176.599 176.094 0.069 0.000 1.022 108 V CA 0.773 63.044 62.300 -0.048 0.000 0.850 108 V CB 0.928 32.554 31.823 -0.329 0.000 0.992 108 V HN 1.683 nan 8.190 nan 0.000 0.426 109 A N 3.929 126.840 122.820 0.153 0.000 2.588 109 A HA 0.778 5.098 4.320 -0.000 0.000 0.290 109 A C -0.652 177.052 177.584 0.199 0.000 1.136 109 A CA -0.823 51.321 52.037 0.177 0.000 0.681 109 A CB 1.186 20.228 19.000 0.070 0.000 1.282 109 A HN 0.690 nan 8.150 nan 0.000 0.421 110 E N 0.776 121.067 120.200 0.151 0.000 2.409 110 E HA 0.187 4.537 4.350 -0.000 0.000 0.257 110 E C -0.666 176.034 176.600 0.167 0.000 1.150 110 E CA -0.342 56.132 56.400 0.123 0.000 0.942 110 E CB 0.391 30.145 29.700 0.089 0.000 0.979 110 E HN 0.432 nan 8.360 nan 0.000 0.447 111 K N 1.793 122.276 120.400 0.137 0.000 2.491 111 K HA -0.108 4.212 4.320 -0.000 0.000 0.279 111 K C -0.149 176.537 176.600 0.143 0.000 1.026 111 K CA 0.610 57.001 56.287 0.174 0.000 1.070 111 K CB 0.226 32.781 32.500 0.092 0.000 0.887 111 K HN 0.248 nan 8.250 nan 0.000 0.481 112 Q N 1.534 121.447 119.800 0.188 0.000 2.266 112 Q HA 0.385 4.725 4.340 -0.000 0.000 0.261 112 Q C 0.366 176.401 176.000 0.058 0.000 0.985 112 Q CA -0.042 55.785 55.803 0.039 0.000 0.873 112 Q CB 1.826 30.461 28.738 -0.171 0.000 1.306 112 Q HN 0.661 nan 8.270 nan 0.000 0.447 113 A N 2.680 125.515 122.820 0.025 0.000 1.898 113 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 113 A C 0.397 178.003 177.584 0.036 0.000 1.181 113 A CA 1.195 53.251 52.037 0.031 0.000 0.620 113 A CB 0.064 19.076 19.000 0.018 0.000 0.819 113 A HN 0.570 nan 8.150 nan 0.000 0.442 114 Q N -1.880 117.928 119.800 0.014 0.000 2.327 114 Q HA 0.691 5.030 4.340 -0.000 0.000 0.270 114 Q C 0.558 176.554 176.000 -0.006 0.000 1.022 114 Q CA 0.294 56.109 55.803 0.021 0.000 0.773 114 Q CB 1.541 30.287 28.738 0.013 0.000 1.251 114 Q HN 0.282 nan 8.270 nan 0.000 0.457 115 A N 3.853 126.714 122.820 0.067 0.000 1.869 115 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 115 A C 1.542 179.146 177.584 0.035 0.000 1.203 115 A CA 1.888 53.979 52.037 0.089 0.000 0.638 115 A CB -0.493 18.680 19.000 0.289 0.000 0.831 115 A HN 0.870 nan 8.150 nan 0.000 0.450 116 E N -0.490 119.785 120.200 0.124 0.000 2.136 116 E HA -0.312 4.038 4.350 -0.000 0.000 0.208 116 E C 2.262 178.939 176.600 0.130 0.000 1.035 116 E CA 1.601 58.089 56.400 0.147 0.000 0.838 116 E CB -0.625 29.122 29.700 0.079 0.000 0.748 116 E HN 0.635 nan 8.360 nan 0.000 0.459 117 A N 1.129 123.959 122.820 0.017 0.000 2.131 117 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 117 A C 2.379 179.912 177.584 -0.085 0.000 1.158 117 A CA 1.741 53.766 52.037 -0.021 0.000 0.665 117 A CB -0.459 18.515 19.000 -0.043 0.000 0.795 117 A HN 0.302 nan 8.150 nan 0.000 0.460 118 A N -0.481 122.185 122.820 -0.256 0.000 1.892 118 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 118 A C 1.803 179.220 177.584 -0.279 0.000 1.188 118 A CA 1.618 53.378 52.037 -0.462 0.000 0.631 118 A CB -0.866 17.484 19.000 -1.083 0.000 0.822 118 A HN 0.527 nan 8.150 nan 0.000 0.447 119 F N 0.116 120.000 119.950 -0.109 0.000 2.494 119 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 119 F C 2.519 178.291 175.800 -0.047 0.000 1.106 119 F CA 1.465 59.434 58.000 -0.051 0.000 1.452 119 F CB -0.245 38.714 39.000 -0.070 0.000 1.085 119 F HN 0.339 nan 8.300 nan 0.000 0.569 120 Q N -0.451 119.403 119.800 0.090 0.000 2.424 120 Q HA 0.009 4.349 4.340 -0.000 0.000 0.204 120 Q C 1.838 177.846 176.000 0.014 0.000 0.933 120 Q CA 1.097 56.926 55.803 0.043 0.000 0.929 120 Q CB 0.370 29.120 28.738 0.020 0.000 1.037 120 Q HN 0.503 nan 8.270 nan 0.000 0.511 121 V N -4.715 115.195 119.914 -0.007 0.000 3.562 121 V HA 0.438 4.558 4.120 -0.000 0.000 0.270 121 V C 0.759 176.854 176.094 0.001 0.000 1.418 121 V CA -0.135 62.160 62.300 -0.010 0.000 1.033 121 V CB 0.014 31.824 31.823 -0.022 0.000 0.820 121 V HN 0.045 nan 8.190 nan 0.000 0.441 122 A N 1.151 123.971 122.820 -0.000 0.000 2.540 122 A HA 0.453 4.773 4.320 -0.000 0.000 0.239 122 A C 0.883 178.511 177.584 0.073 0.000 1.061 122 A CA 0.088 52.162 52.037 0.062 0.000 0.758 122 A CB -0.036 18.988 19.000 0.040 0.000 0.991 122 A HN 0.547 nan 8.150 nan 0.000 0.502 123 L N 0.964 122.252 121.223 0.109 0.000 2.599 123 L HA 0.275 4.615 4.340 -0.000 0.000 0.230 123 L C 0.929 177.733 176.870 -0.109 0.000 1.141 123 L CA 0.823 55.666 54.840 0.005 0.000 0.877 123 L CB -0.882 41.170 42.059 -0.011 0.000 1.009 123 L HN 0.851 nan 8.230 nan 0.000 0.447 124 A N -0.638 122.111 122.820 -0.118 0.000 2.590 124 A HA 0.661 4.981 4.320 -0.000 0.000 0.296 124 A C -1.369 176.167 177.584 -0.080 0.000 1.050 124 A CA -0.431 51.443 52.037 -0.271 0.000 0.697 124 A CB 1.497 20.034 19.000 -0.771 0.000 1.277 124 A HN -0.205 nan 8.150 nan 0.000 0.411 125 V N 0.668 120.575 119.914 -0.011 0.000 2.733 125 V HA 0.724 4.844 4.120 -0.000 0.000 0.306 125 V C 0.353 176.520 176.094 0.121 0.000 1.084 125 V CA -0.199 62.175 62.300 0.123 0.000 0.905 125 V CB 1.811 33.758 31.823 0.207 0.000 1.010 125 V HN 1.822 nan 8.190 nan 0.000 0.424 126 A N 2.737 125.663 122.820 0.176 0.000 2.320 126 A HA 0.668 4.988 4.320 -0.000 0.000 0.287 126 A C -0.458 177.232 177.584 0.177 0.000 1.181 126 A CA -0.054 52.081 52.037 0.164 0.000 0.831 126 A CB 0.325 19.442 19.000 0.194 0.000 1.102 126 A HN 0.792 nan 8.150 nan 0.000 0.513 127 D N 2.076 122.555 120.400 0.131 0.000 2.620 127 D HA 0.226 4.866 4.640 -0.000 0.000 0.252 127 D C 1.171 177.529 176.300 0.096 0.000 1.207 127 D CA 0.214 54.283 54.000 0.115 0.000 0.884 127 D CB 1.670 42.519 40.800 0.081 0.000 1.262 127 D HN 0.414 nan 8.370 nan 0.000 0.552 128 S N 1.838 117.599 115.700 0.102 0.000 2.465 128 S HA -0.190 4.280 4.470 -0.000 0.000 0.241 128 S C 1.598 176.236 174.600 0.063 0.000 1.000 128 S CA 1.392 59.644 58.200 0.087 0.000 0.964 128 S CB -0.271 62.981 63.200 0.088 0.000 0.763 128 S HN 0.384 nan 8.310 nan 0.000 0.512 129 S N 0.394 116.127 115.700 0.055 0.000 2.528 129 S HA 0.227 4.697 4.470 -0.000 0.000 0.219 129 S C 0.711 175.329 174.600 0.030 0.000 0.985 129 S CA -0.437 57.786 58.200 0.039 0.000 0.914 129 S CB -0.117 63.103 63.200 0.033 0.000 0.776 129 S HN 0.281 nan 8.310 nan 0.000 0.526 130 K N 1.492 121.912 120.400 0.034 0.000 2.098 130 K HA 0.336 4.656 4.320 -0.000 0.000 0.244 130 K C 1.017 177.629 176.600 0.019 0.000 1.014 130 K CA -0.557 55.744 56.287 0.023 0.000 0.917 130 K CB 0.341 32.855 32.500 0.024 0.000 1.072 130 K HN 0.031 nan 8.250 nan 0.000 0.477 131 E N 0.398 120.603 120.200 0.009 0.000 2.051 131 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 131 E C 0.184 176.784 176.600 -0.001 0.000 0.991 131 E CA 1.010 57.411 56.400 0.002 0.000 0.799 131 E CB 0.161 29.857 29.700 -0.007 0.000 0.748 131 E HN 0.203 nan 8.360 nan 0.000 0.449 132 V N 2.099 122.013 119.914 -0.001 0.000 2.328 132 V HA 0.126 4.246 4.120 -0.000 0.000 0.278 132 V C 0.190 176.298 176.094 0.024 0.000 1.021 132 V CA -0.407 61.890 62.300 -0.005 0.000 0.838 132 V CB 1.691 33.502 31.823 -0.020 0.000 0.999 132 V HN -0.178 nan 8.190 nan 0.000 0.447 133 V N 5.035 124.977 119.914 0.047 0.000 2.071 133 V HA 0.685 4.805 4.120 -0.000 0.000 0.254 133 V C 0.629 176.809 176.094 0.142 0.000 1.456 133 V CA 0.359 62.717 62.300 0.097 0.000 1.383 133 V CB -0.318 31.579 31.823 0.123 0.000 1.433 133 V HN 0.984 nan 8.190 nan 0.000 0.499 134 A N 2.603 125.489 122.820 0.110 0.000 2.609 134 A HA 0.974 5.294 4.320 -0.000 0.000 0.291 134 A C -0.783 176.851 177.584 0.082 0.000 1.096 134 A CA -0.220 51.904 52.037 0.144 0.000 0.684 134 A CB 1.865 20.927 19.000 0.104 0.000 1.282 134 A HN 1.009 nan 8.150 nan 0.000 0.412 135 A N 0.597 123.472 122.820 0.091 0.000 2.357 135 A HA 0.659 4.979 4.320 -0.000 0.000 0.295 135 A C -0.759 176.759 177.584 -0.110 0.000 1.121 135 A CA -0.317 51.685 52.037 -0.059 0.000 0.742 135 A CB 0.730 19.724 19.000 -0.010 0.000 1.181 135 A HN 1.557 nan 8.150 nan 0.000 0.454 136 M N 3.423 122.897 119.600 -0.211 0.000 2.047 136 M HA 0.527 5.007 4.480 -0.000 0.000 0.342 136 M C -1.945 174.201 176.300 -0.258 0.000 1.058 136 M CA -0.497 54.731 55.300 -0.118 0.000 0.991 136 M CB -0.181 32.383 32.600 -0.060 0.000 1.474 136 M HN 0.485 nan 8.290 nan 0.000 0.419 137 Y N 4.270 124.594 120.300 0.040 0.000 2.627 137 Y HA 0.247 4.797 4.550 -0.000 0.000 0.347 137 Y C 1.574 177.452 175.900 -0.036 0.000 1.099 137 Y CA -0.086 57.999 58.100 -0.025 0.000 1.408 137 Y CB -0.083 38.372 38.460 -0.009 0.000 1.247 137 Y HN 0.721 nan 8.280 nan 0.000 0.506 138 T N 0.577 115.132 114.554 0.000 0.000 2.821 138 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 138 T C 0.834 175.529 174.700 -0.008 0.000 1.046 138 T CA 1.843 63.939 62.100 -0.006 0.000 1.139 138 T CB 0.015 68.861 68.868 -0.038 0.000 0.871 138 T HN 0.640 nan 8.240 nan 0.000 0.454 139 D N -0.837 119.539 120.400 -0.040 0.000 2.490 139 D HA 0.326 4.966 4.640 -0.000 0.000 0.246 139 D C 1.924 178.152 176.300 -0.121 0.000 1.196 139 D CA 0.282 54.252 54.000 -0.050 0.000 0.812 139 D CB 0.200 40.973 40.800 -0.044 0.000 1.191 139 D HN 0.274 nan 8.370 nan 0.000 0.531 140 A N 0.802 123.472 122.820 -0.249 0.000 1.927 140 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 140 A C 1.388 178.549 177.584 -0.704 0.000 1.185 140 A CA 1.446 53.132 52.037 -0.586 0.000 0.639 140 A CB -0.714 17.721 19.000 -0.941 0.000 0.820 140 A HN 0.242 nan 8.150 nan 0.000 0.451 141 F N -1.693 118.291 119.950 0.057 0.000 2.729 141 F HA 0.300 4.827 4.527 -0.000 0.000 0.315 141 F C 0.764 176.595 175.800 0.052 0.000 1.102 141 F CA -0.664 57.357 58.000 0.035 0.000 1.204 141 F CB 0.259 39.266 39.000 0.011 0.000 1.052 141 F HN -0.005 nan 8.300 nan 0.000 0.551 142 R N 1.220 121.803 120.500 0.139 0.000 2.522 142 R HA 0.338 4.678 4.340 -0.000 0.000 0.284 142 R C 1.261 177.629 176.300 0.113 0.000 1.032 142 R CA 1.436 57.605 56.100 0.115 0.000 1.049 142 R CB 0.194 30.524 30.300 0.050 0.000 0.956 142 R HN 0.520 nan 8.270 nan 0.000 0.422 143 G N 2.261 111.139 108.800 0.131 0.000 2.317 143 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.227 143 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.227 143 G C 0.283 175.248 174.900 0.109 0.000 1.042 143 G CA 0.060 45.226 45.100 0.110 0.000 0.623 143 G HN 0.951 nan 8.290 nan 0.000 0.509 144 A N 0.091 122.989 122.820 0.131 0.000 2.281 144 A HA 0.734 5.054 4.320 -0.000 0.000 0.271 144 A C 0.958 178.599 177.584 0.096 0.000 1.196 144 A CA 1.763 53.868 52.037 0.113 0.000 0.807 144 A CB 0.006 19.096 19.000 0.150 0.000 1.138 144 A HN 2.034 nan 8.150 nan 0.000 0.506 145 T N -2.552 112.038 114.554 0.060 0.000 2.901 145 T HA 0.616 4.966 4.350 -0.000 0.000 0.293 145 T C -0.102 174.607 174.700 0.015 0.000 1.084 145 T CA -0.821 61.302 62.100 0.039 0.000 1.008 145 T CB 0.385 69.259 68.868 0.010 0.000 1.170 145 T HN 0.525 nan 8.240 nan 0.000 0.509 146 L N 1.256 122.475 121.223 -0.007 0.000 2.472 146 L HA 0.384 4.724 4.340 -0.000 0.000 0.273 146 L C 2.035 178.877 176.870 -0.046 0.000 1.254 146 L CA 1.049 55.873 54.840 -0.027 0.000 0.823 146 L CB -0.574 41.431 42.059 -0.088 0.000 1.096 146 L HN 1.252 nan 8.230 nan 0.000 0.521 147 G N 0.053 108.819 108.800 -0.057 0.000 2.640 147 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.226 147 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.226 147 G C 0.712 175.581 174.900 -0.051 0.000 1.222 147 G CA 0.480 45.542 45.100 -0.063 0.000 0.729 147 G HN 0.700 nan 8.290 nan 0.000 0.516 148 D N 1.023 121.400 120.400 -0.038 0.000 2.178 148 D HA 0.060 4.700 4.640 -0.000 0.000 0.201 148 D C 2.583 178.842 176.300 -0.067 0.000 0.980 148 D CA 1.041 55.022 54.000 -0.033 0.000 0.842 148 D CB -0.268 40.529 40.800 -0.006 0.000 0.948 148 D HN 0.506 nan 8.370 nan 0.000 0.472 149 L N 0.071 121.243 121.223 -0.085 0.000 2.353 149 L HA -0.117 4.223 4.340 -0.000 0.000 0.220 149 L C 2.005 178.817 176.870 -0.097 0.000 1.133 149 L CA 0.504 55.263 54.840 -0.135 0.000 0.798 149 L CB -0.355 41.660 42.059 -0.073 0.000 0.922 149 L HN 0.134 nan 8.230 nan 0.000 0.445 150 L N -0.359 120.822 121.223 -0.070 0.000 2.217 150 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 150 L C 1.744 178.577 176.870 -0.061 0.000 1.107 150 L CA 0.673 55.475 54.840 -0.064 0.000 0.783 150 L CB -0.359 41.661 42.059 -0.065 0.000 0.919 150 L HN 0.347 nan 8.230 nan 0.000 0.442 151 N N -0.244 118.421 118.700 -0.057 0.000 2.398 151 N HA 0.165 4.905 4.740 -0.000 0.000 0.188 151 N C 0.368 175.854 175.510 -0.040 0.000 1.122 151 N CA 0.365 53.391 53.050 -0.039 0.000 0.866 151 N CB 0.471 38.945 38.487 -0.022 0.000 0.970 151 N HN 0.271 nan 8.380 nan 0.000 0.462 152 L N 0.205 121.380 121.223 -0.080 0.000 2.376 152 L HA 0.381 4.721 4.340 -0.000 0.000 0.267 152 L C 0.384 177.190 176.870 -0.107 0.000 1.035 152 L CA -0.666 54.118 54.840 -0.093 0.000 0.800 152 L CB 0.963 42.891 42.059 -0.218 0.000 1.290 152 L HN -0.107 nan 8.230 nan 0.000 0.462 153 Q N 0.569 120.298 119.800 -0.118 0.000 2.501 153 Q HA 0.548 4.888 4.340 -0.000 0.000 0.288 153 Q C -1.400 174.415 176.000 -0.308 0.000 1.051 153 Q CA -0.701 54.941 55.803 -0.267 0.000 0.788 153 Q CB 3.306 31.762 28.738 -0.470 0.000 1.469 153 Q HN 0.457 nan 8.270 nan 0.000 0.416 154 I N 2.077 122.421 120.570 -0.378 0.000 2.390 154 I HA 0.283 4.453 4.170 -0.000 0.000 0.283 154 I C -1.140 174.780 176.117 -0.329 0.000 1.016 154 I CA -0.581 60.574 61.300 -0.241 0.000 1.151 154 I CB 0.579 38.494 38.000 -0.142 0.000 1.293 154 I HN 0.439 nan 8.210 nan 0.000 0.458 155 Y N 6.459 126.727 120.300 -0.055 0.000 2.316 155 Y HA 0.435 4.985 4.550 -0.000 0.000 0.331 155 Y C -0.155 175.835 175.900 0.150 0.000 1.083 155 Y CA -0.577 57.529 58.100 0.010 0.000 1.206 155 Y CB 1.109 39.500 38.460 -0.115 0.000 1.195 155 Y HN 0.376 nan 8.280 nan 0.000 0.497 156 L N 5.779 127.210 121.223 0.345 0.000 2.372 156 L HA 0.432 4.772 4.340 -0.000 0.000 0.274 156 L C -1.660 175.438 176.870 0.380 0.000 0.988 156 L CA -1.120 53.926 54.840 0.342 0.000 0.833 156 L CB 0.697 42.850 42.059 0.156 0.000 1.236 156 L HN 0.597 nan 8.230 nan 0.000 0.410 157 Y N 4.608 125.067 120.300 0.265 0.000 2.487 157 Y HA 0.864 5.414 4.550 -0.000 0.000 0.337 157 Y C -0.769 175.146 175.900 0.025 0.000 1.076 157 Y CA -0.404 57.743 58.100 0.078 0.000 1.115 157 Y CB 1.886 40.249 38.460 -0.161 0.000 1.235 157 Y HN 0.806 nan 8.280 nan 0.000 0.468 158 A N 2.300 124.600 122.820 -0.867 0.000 2.455 158 A HA 0.431 4.751 4.320 -0.000 0.000 0.300 158 A C 0.125 177.149 177.584 -0.933 0.000 1.040 158 A CA -0.170 51.506 52.037 -0.603 0.000 0.697 158 A CB 0.956 19.797 19.000 -0.265 0.000 1.265 158 A HN 1.029 nan 8.150 nan 0.000 0.407 159 S N 0.964 116.392 115.700 -0.452 0.000 2.489 159 S HA 0.108 4.578 4.470 -0.000 0.000 0.228 159 S C 0.380 174.892 174.600 -0.148 0.000 0.995 159 S CA 0.923 58.994 58.200 -0.216 0.000 0.934 159 S CB -0.178 63.048 63.200 0.043 0.000 0.771 159 S HN 0.738 nan 8.310 nan 0.000 0.522 160 E N 0.083 120.197 120.200 -0.142 0.000 2.433 160 E HA 0.669 5.019 4.350 -0.000 0.000 0.273 160 E C -1.111 175.433 176.600 -0.093 0.000 0.950 160 E CA -1.157 55.190 56.400 -0.088 0.000 0.796 160 E CB 1.801 31.473 29.700 -0.047 0.000 1.330 160 E HN 0.236 nan 8.360 nan 0.000 0.455 161 A N 0.944 123.726 122.820 -0.063 0.000 2.540 161 A HA 0.332 4.652 4.320 -0.000 0.000 0.239 161 A C -0.311 177.247 177.584 -0.043 0.000 1.061 161 A CA 0.034 52.040 52.037 -0.053 0.000 0.758 161 A CB 0.058 19.037 19.000 -0.035 0.000 0.991 161 A HN 0.244 nan 8.150 nan 0.000 0.502 162 V N 5.697 125.586 119.914 -0.042 0.000 2.569 162 V HA 0.315 4.435 4.120 -0.000 0.000 0.301 162 V C -2.318 173.764 176.094 -0.020 0.000 1.044 162 V CA -1.361 60.922 62.300 -0.029 0.000 0.874 162 V CB 1.867 33.671 31.823 -0.031 0.000 1.002 162 V HN 0.822 nan 8.190 nan 0.000 0.424 163 P HA 0.147 nan 4.420 nan 0.000 0.270 163 P C -0.258 177.036 177.300 -0.010 0.000 1.221 163 P CA 0.206 63.300 63.100 -0.010 0.000 0.788 163 P CB 0.494 32.191 31.700 -0.006 0.000 0.904 164 A N 2.032 124.846 122.820 -0.009 0.000 2.332 164 A HA 0.296 4.616 4.320 -0.000 0.000 0.258 164 A C 0.676 178.254 177.584 -0.010 0.000 1.087 164 A CA -0.067 51.963 52.037 -0.011 0.000 0.802 164 A CB -0.159 18.834 19.000 -0.011 0.000 1.042 164 A HN 0.619 nan 8.150 nan 0.000 0.489 165 K N -1.497 118.895 120.400 -0.014 0.000 3.529 165 K HA -0.258 4.062 4.320 -0.000 0.000 0.313 165 K C 1.046 177.640 176.600 -0.010 0.000 1.316 165 K CA 1.579 57.857 56.287 -0.015 0.000 0.988 165 K CB -2.399 30.095 32.500 -0.010 0.000 1.252 165 K HN 1.264 nan 8.250 nan 0.000 0.438 166 A N 0.562 123.379 122.820 -0.006 0.000 2.206 166 A HA 0.245 4.565 4.320 -0.000 0.000 0.211 166 A C 0.675 178.263 177.584 0.007 0.000 1.158 166 A CA 0.852 52.891 52.037 0.003 0.000 0.761 166 A CB 0.475 19.477 19.000 0.003 0.000 0.801 166 A HN 0.042 nan 8.150 nan 0.000 0.473 167 V N 0.420 120.331 119.914 -0.006 0.000 2.569 167 V HA 0.320 4.440 4.120 -0.000 0.000 0.301 167 V C -0.947 175.117 176.094 -0.050 0.000 1.044 167 V CA -0.607 61.689 62.300 -0.007 0.000 0.874 167 V CB 1.962 33.788 31.823 0.005 0.000 1.002 167 V HN 0.007 nan 8.190 nan 0.000 0.424 168 V N 5.548 125.413 119.914 -0.082 0.000 2.398 168 V HA 0.468 4.588 4.120 -0.000 0.000 0.286 168 V C -0.111 175.786 176.094 -0.328 0.000 1.026 168 V CA -0.668 61.499 62.300 -0.220 0.000 0.868 168 V CB 1.920 33.579 31.823 -0.274 0.000 0.982 168 V HN 0.580 nan 8.190 nan 0.000 0.443 169 V N 5.286 124.987 119.914 -0.356 0.000 2.333 169 V HA 0.339 4.459 4.120 -0.000 0.000 0.274 169 V C 0.037 175.792 176.094 -0.565 0.000 1.028 169 V CA -0.605 61.490 62.300 -0.342 0.000 0.851 169 V CB 0.459 32.172 31.823 -0.183 0.000 1.000 169 V HN 0.781 nan 8.190 nan 0.000 0.456 170 H N 4.855 123.553 119.070 -0.620 0.000 2.548 170 H HA 0.483 5.039 4.556 -0.000 0.000 0.331 170 H C -0.699 174.267 175.328 -0.603 0.000 1.093 170 H CA -0.493 55.070 56.048 -0.808 0.000 1.367 170 H CB 2.237 30.959 29.762 -1.733 0.000 1.455 170 H HN 0.356 nan 8.280 nan 0.000 0.519 171 L N 3.152 124.081 121.223 -0.489 0.000 2.381 171 L HA 0.275 4.615 4.340 -0.000 0.000 0.274 171 L C -0.538 175.998 176.870 -0.558 0.000 0.988 171 L CA -0.321 54.181 54.840 -0.563 0.000 0.824 171 L CB 1.699 43.218 42.059 -0.900 0.000 1.263 171 L HN 0.610 nan 8.230 nan 0.000 0.410 172 E N 4.301 124.340 120.200 -0.268 0.000 2.220 172 E HA 0.513 4.863 4.350 -0.000 0.000 0.256 172 E C -1.423 175.129 176.600 -0.079 0.000 0.881 172 E CA -0.630 55.692 56.400 -0.129 0.000 0.766 172 E CB 2.353 32.090 29.700 0.063 0.000 1.187 172 E HN 0.310 nan 8.360 nan 0.000 0.419 173 V N 2.872 122.753 119.914 -0.055 0.000 2.384 173 V HA 0.204 4.324 4.120 -0.000 0.000 0.287 173 V C 0.063 176.217 176.094 0.099 0.000 1.020 173 V CA -0.762 61.584 62.300 0.076 0.000 0.850 173 V CB 1.487 33.421 31.823 0.186 0.000 0.987 173 V HN 0.660 nan 8.190 nan 0.000 0.436 174 E N 5.366 125.619 120.200 0.089 0.000 2.167 174 E HA 0.492 4.842 4.350 -0.000 0.000 0.284 174 E C -0.856 175.863 176.600 0.199 0.000 1.016 174 E CA -0.386 56.042 56.400 0.048 0.000 0.817 174 E CB 0.699 30.422 29.700 0.039 0.000 1.080 174 E HN 0.980 nan 8.360 nan 0.000 0.397 175 H N 0.272 119.534 119.070 0.320 0.000 2.990 175 H HA 0.391 4.947 4.556 -0.000 0.000 0.343 175 H C -1.014 174.369 175.328 0.091 0.000 1.270 175 H CA -1.008 55.221 56.048 0.302 0.000 1.118 175 H CB 0.258 30.106 29.762 0.145 0.000 1.861 175 H HN 0.155 nan 8.280 nan 0.000 0.544 176 V N 1.489 121.358 119.914 -0.074 0.000 2.673 176 V HA 0.019 4.139 4.120 -0.000 0.000 0.303 176 V C 1.070 177.143 176.094 -0.034 0.000 1.046 176 V CA -0.020 61.970 62.300 -0.517 0.000 1.126 176 V CB 0.103 31.646 31.823 -0.467 0.000 0.934 176 V HN 0.708 nan 8.190 nan 0.000 0.487 177 R N 6.846 127.270 120.500 -0.127 0.000 2.446 177 R HA 0.122 4.462 4.340 -0.000 0.000 0.314 177 R C -2.041 174.177 176.300 -0.136 0.000 1.003 177 R CA -1.162 54.909 56.100 -0.048 0.000 1.018 177 R CB 0.395 30.649 30.300 -0.078 0.000 0.945 177 R HN 0.564 nan 8.270 nan 0.000 0.419 178 P HA -0.032 nan 4.420 nan 0.000 0.267 178 P C -0.716 176.341 177.300 -0.405 0.000 1.200 178 P CA -0.005 62.980 63.100 -0.193 0.000 0.772 178 P CB 0.727 32.352 31.700 -0.124 0.000 0.855 179 T N 0.387 114.719 114.554 -0.370 0.000 2.909 179 T HA 0.574 4.924 4.350 -0.000 0.000 0.289 179 T C 0.129 174.573 174.700 -0.427 0.000 1.005 179 T CA -0.500 61.289 62.100 -0.518 0.000 1.084 179 T CB 0.127 68.857 68.868 -0.231 0.000 0.975 179 T HN 0.235 nan 8.240 nan 0.000 0.509 180 F N -0.719 119.228 119.950 -0.005 0.000 2.507 180 F HA 0.548 5.075 4.527 -0.000 0.000 0.327 180 F C 0.254 176.044 175.800 -0.017 0.000 1.068 180 F CA -2.266 55.725 58.000 -0.014 0.000 0.965 180 F CB 0.149 39.133 39.000 -0.026 0.000 1.192 180 F HN 0.376 nan 8.300 nan 0.000 0.476 181 D N 1.437 121.957 120.400 0.200 0.000 2.450 181 D HA 0.035 4.675 4.640 -0.000 0.000 0.247 181 D C 0.084 176.398 176.300 0.023 0.000 1.162 181 D CA 0.523 54.593 54.000 0.115 0.000 0.879 181 D CB 0.696 41.536 40.800 0.066 0.000 1.163 181 D HN 0.529 nan 8.370 nan 0.000 0.472 182 D N 2.677 123.079 120.400 0.003 0.000 2.395 182 D HA 0.068 4.707 4.640 -0.000 0.000 0.213 182 D C -0.279 175.622 176.300 -0.664 0.000 1.110 182 D CA 0.098 53.904 54.000 -0.323 0.000 0.835 182 D CB 0.379 40.933 40.800 -0.410 0.000 0.965 182 D HN 0.260 nan 8.370 nan 0.000 0.505 183 F N -0.355 119.543 119.950 -0.087 0.000 2.576 183 F HA 0.389 4.916 4.527 -0.000 0.000 0.313 183 F C 0.271 176.031 175.800 -0.067 0.000 1.078 183 F CA -1.139 56.833 58.000 -0.047 0.000 0.921 183 F CB 1.223 40.241 39.000 0.030 0.000 1.232 183 F HN -0.317 nan 8.300 nan 0.000 0.459 184 F N 0.273 120.352 119.950 0.215 0.000 2.368 184 F HA 0.349 4.876 4.527 -0.000 0.000 0.308 184 F C 1.057 176.948 175.800 0.152 0.000 1.198 184 F CA -0.237 57.851 58.000 0.146 0.000 1.130 184 F CB 0.652 39.727 39.000 0.125 0.000 1.300 184 F HN 0.285 nan 8.300 nan 0.000 0.537 185 T N 3.374 118.140 114.554 0.354 0.000 2.901 185 T HA 0.114 4.464 4.350 -0.000 0.000 0.301 185 T C -2.212 172.602 174.700 0.190 0.000 1.012 185 T CA -0.847 61.375 62.100 0.203 0.000 1.135 185 T CB 0.332 69.284 68.868 0.141 0.000 0.936 185 T HN 0.236 nan 8.240 nan 0.000 0.539 186 P HA 0.110 nan 4.420 nan 0.000 0.256 186 P C 1.032 178.376 177.300 0.074 0.000 1.688 186 P CA -0.181 62.994 63.100 0.125 0.000 1.162 186 P CB -0.090 31.658 31.700 0.081 0.000 1.870 187 V N -0.192 119.756 119.914 0.056 0.000 2.535 187 V HA -0.072 4.048 4.120 -0.000 0.000 0.246 187 V C 1.242 177.215 176.094 -0.201 0.000 1.045 187 V CA 0.818 63.057 62.300 -0.101 0.000 1.058 187 V CB -1.761 29.932 31.823 -0.217 0.000 0.689 187 V HN 0.124 nan 8.190 nan 0.000 0.461 188 Y N 2.943 123.244 120.300 0.002 0.000 2.685 188 Y HA 0.437 4.987 4.550 -0.000 0.000 0.365 188 Y C 0.844 176.747 175.900 0.005 0.000 1.113 188 Y CA -0.326 57.773 58.100 -0.003 0.000 1.470 188 Y CB -0.717 37.738 38.460 -0.008 0.000 1.361 188 Y HN 0.352 nan 8.280 nan 0.000 0.490 189 R N 0.000 120.536 120.500 0.060 0.000 2.786 189 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 189 R CA 0.000 56.127 56.100 0.045 0.000 0.921 189 R CB 0.000 30.328 30.300 0.046 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535