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_B 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 -0.012 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 0.190 123.003 122.820 -0.012 0.000 2.350 37 A HA 0.991 5.311 4.320 -0.000 0.000 0.318 37 A C 0.890 178.465 177.584 -0.014 0.000 1.132 37 A CA -0.144 51.885 52.037 -0.013 0.000 0.811 37 A CB 1.321 20.314 19.000 -0.012 0.000 1.313 37 A HN 2.814 nan 8.150 nan 0.000 0.454 38 G N -0.781 108.009 108.800 -0.016 0.000 2.370 38 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.174 38 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.174 38 G C 0.611 175.498 174.900 -0.022 0.000 1.002 38 G CA 0.516 45.605 45.100 -0.018 0.000 0.730 38 G HN 0.866 nan 8.290 nan 0.000 0.497 39 Q N 1.003 120.789 119.800 -0.023 0.000 2.515 39 Q HA 0.366 4.706 4.340 -0.000 0.000 0.214 39 Q C 1.773 177.754 176.000 -0.032 0.000 0.971 39 Q CA 1.517 57.303 55.803 -0.028 0.000 0.952 39 Q CB -0.337 28.386 28.738 -0.026 0.000 0.999 39 Q HN 0.552 nan 8.270 nan 0.000 0.524 40 G N -0.251 108.532 108.800 -0.028 0.000 3.899 40 G HA2 0.222 4.182 3.960 -0.000 0.000 0.293 40 G HA3 0.222 4.182 3.960 -0.000 0.000 0.293 40 G C -0.618 174.265 174.900 -0.029 0.000 1.054 40 G CA -0.444 44.638 45.100 -0.029 0.000 0.846 40 G HN 0.073 nan 8.290 nan 0.000 0.525 41 K N 0.369 120.750 120.400 -0.031 0.000 2.378 41 K HA 0.680 5.000 4.320 -0.000 0.000 0.252 41 K C -0.373 176.205 176.600 -0.037 0.000 0.931 41 K CA -0.686 55.584 56.287 -0.029 0.000 0.794 41 K CB 2.710 35.196 32.500 -0.023 0.000 1.181 41 K HN 0.103 nan 8.250 nan 0.000 0.425 42 A N 2.047 124.845 122.820 -0.037 0.000 2.271 42 A HA 0.433 4.753 4.320 -0.000 0.000 0.288 42 A C -0.279 177.285 177.584 -0.035 0.000 1.094 42 A CA -0.584 51.427 52.037 -0.044 0.000 0.828 42 A CB 0.229 19.202 19.000 -0.046 0.000 1.091 42 A HN 0.780 nan 8.150 nan 0.000 0.493 43 I N 0.274 120.821 120.570 -0.037 0.000 2.452 43 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 43 I C 0.284 176.388 176.117 -0.021 0.000 1.079 43 I CA 0.160 61.443 61.300 -0.029 0.000 1.387 43 I CB 0.190 38.171 38.000 -0.031 0.000 1.404 43 I HN 0.573 nan 8.210 nan 0.000 0.522 44 K N 6.444 126.834 120.400 -0.017 0.000 2.143 44 K HA 0.695 5.015 4.320 -0.000 0.000 0.272 44 K C -0.320 176.273 176.600 -0.012 0.000 1.001 44 K CA -0.636 55.645 56.287 -0.010 0.000 0.915 44 K CB 1.051 33.547 32.500 -0.005 0.000 1.047 44 K HN 0.863 nan 8.250 nan 0.000 0.458 45 A N 4.886 127.705 122.820 -0.002 0.000 2.477 45 A HA 0.190 4.510 4.320 -0.000 0.000 0.246 45 A C 0.543 178.127 177.584 0.001 0.000 1.078 45 A CA -0.491 51.544 52.037 -0.002 0.000 0.770 45 A CB -0.345 18.672 19.000 0.028 0.000 1.011 45 A HN 0.855 nan 8.150 nan 0.000 0.494 46 I N 0.182 120.723 120.570 -0.048 0.000 3.060 46 I HA 0.456 4.626 4.170 -0.000 0.000 0.285 46 I C 0.752 176.922 176.117 0.088 0.000 1.190 46 I CA -0.473 60.804 61.300 -0.038 0.000 1.363 46 I CB 0.505 38.402 38.000 -0.170 0.000 1.396 46 I HN 0.737 nan 8.210 nan 0.000 0.607 47 A N 3.860 126.739 122.820 0.098 0.000 2.566 47 A HA 0.390 4.710 4.320 -0.000 0.000 0.245 47 A C 1.346 179.074 177.584 0.240 0.000 1.056 47 A CA 0.550 52.668 52.037 0.135 0.000 0.757 47 A CB -0.922 18.133 19.000 0.092 0.000 0.979 47 A HN 1.852 nan 8.150 nan 0.000 0.508 48 G N 0.974 109.879 108.800 0.176 0.000 2.217 48 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.246 48 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.246 48 G C -0.003 174.918 174.900 0.034 0.000 0.990 48 G CA 0.612 45.773 45.100 0.101 0.000 0.627 48 G HN 0.838 nan 8.290 nan 0.000 0.522 49 Y N 1.168 121.474 120.300 0.009 0.000 2.567 49 Y HA 0.730 5.280 4.550 -0.000 0.000 0.333 49 Y C 0.779 176.650 175.900 -0.047 0.000 1.106 49 Y CA -0.517 57.574 58.100 -0.015 0.000 1.157 49 Y CB 2.118 40.569 38.460 -0.015 0.000 1.277 49 Y HN 0.550 nan 8.280 nan 0.000 0.490 50 S N 0.153 115.868 115.700 0.024 0.000 2.685 50 S HA 0.791 5.261 4.470 -0.000 0.000 0.282 50 S C -1.387 173.110 174.600 -0.172 0.000 1.159 50 S CA -0.910 57.262 58.200 -0.046 0.000 0.833 50 S CB 1.542 64.723 63.200 -0.030 0.000 1.151 50 S HN 0.469 nan 8.310 nan 0.000 0.485 51 I N 1.726 122.247 120.570 -0.082 0.000 2.389 51 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 51 I C -0.476 175.663 176.117 0.036 0.000 0.999 51 I CA -0.469 60.801 61.300 -0.051 0.000 1.129 51 I CB 2.077 40.085 38.000 0.014 0.000 1.288 51 I HN 0.574 nan 8.210 nan 0.000 0.444 52 S N 6.310 122.082 115.700 0.120 0.000 2.457 52 S HA 0.479 4.949 4.470 -0.000 0.000 0.289 52 S C -0.479 174.306 174.600 0.309 0.000 1.163 52 S CA -0.812 57.578 58.200 0.318 0.000 1.078 52 S CB 0.960 64.505 63.200 0.575 0.000 0.987 52 S HN 0.431 nan 8.310 nan 0.000 0.482 53 K N 2.266 122.847 120.400 0.300 0.000 2.324 53 K HA 0.673 4.993 4.320 -0.000 0.000 0.253 53 K C -1.053 175.763 176.600 0.360 0.000 0.932 53 K CA -0.791 55.619 56.287 0.205 0.000 0.799 53 K CB 1.918 34.522 32.500 0.173 0.000 1.154 53 K HN 0.747 nan 8.250 nan 0.000 0.425 54 W N 0.999 122.342 121.300 0.072 0.000 3.005 54 W HA 0.378 5.038 4.660 -0.000 0.000 0.343 54 W C -1.464 175.030 176.519 -0.043 0.000 1.243 54 W CA -0.791 56.570 57.345 0.026 0.000 1.186 54 W CB 0.562 30.028 29.460 0.010 0.000 1.453 54 W HN 0.638 nan 8.180 nan 0.000 0.575 55 E N 1.552 121.849 120.200 0.162 0.000 2.393 55 E HA 0.884 5.234 4.350 -0.000 0.000 0.265 55 E C -1.379 175.225 176.600 0.006 0.000 0.941 55 E CA -1.580 54.746 56.400 -0.124 0.000 0.801 55 E CB 2.285 31.773 29.700 -0.352 0.000 1.313 55 E HN 0.956 nan 8.360 nan 0.000 0.435 56 A N 0.697 123.439 122.820 -0.130 0.000 2.488 56 A HA 0.489 4.809 4.320 -0.000 0.000 0.295 56 A C -0.977 176.537 177.584 -0.115 0.000 1.045 56 A CA -0.682 51.316 52.037 -0.064 0.000 0.703 56 A CB 2.031 21.018 19.000 -0.022 0.000 1.271 56 A HN 0.386 nan 8.150 nan 0.000 0.400 57 S N 0.964 116.617 115.700 -0.078 0.000 2.562 57 S HA 0.583 5.053 4.470 -0.000 0.000 0.275 57 S C 0.893 175.460 174.600 -0.055 0.000 1.281 57 S CA 0.269 58.425 58.200 -0.074 0.000 1.045 57 S CB 0.445 63.614 63.200 -0.051 0.000 0.962 57 S HN 1.680 nan 8.310 nan 0.000 0.503 58 S N 3.610 119.280 115.700 -0.050 0.000 2.624 58 S HA 0.384 4.854 4.470 -0.000 0.000 0.263 58 S C -0.623 173.962 174.600 -0.025 0.000 1.287 58 S CA -0.592 57.588 58.200 -0.034 0.000 0.990 58 S CB 0.422 63.607 63.200 -0.025 0.000 0.950 58 S HN 0.707 nan 8.310 nan 0.000 0.561 59 D N 0.438 120.826 120.400 -0.019 0.000 2.299 59 D HA 0.545 5.185 4.640 -0.000 0.000 0.243 59 D C 0.208 176.500 176.300 -0.013 0.000 0.982 59 D CA -0.318 53.673 54.000 -0.015 0.000 0.924 59 D CB 1.718 42.509 40.800 -0.014 0.000 1.238 59 D HN 0.874 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 0.205 4.525 4.320 -0.000 0.000 0.231 60 A C 0.118 177.692 177.584 -0.016 0.000 1.065 60 A CA 0.431 52.459 52.037 -0.014 0.000 0.760 60 A CB 0.053 19.046 19.000 -0.012 0.000 1.001 60 A HN 0.614 nan 8.150 nan 0.000 0.509 61 I N 1.435 121.991 120.570 -0.025 0.000 2.610 61 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 61 I C 0.232 176.317 176.117 -0.052 0.000 1.163 61 I CA -0.335 60.944 61.300 -0.034 0.000 1.044 61 I CB 2.037 40.014 38.000 -0.038 0.000 1.251 61 I HN 0.877 nan 8.210 nan 0.000 0.424 62 T N 4.134 118.660 114.554 -0.048 0.000 2.904 62 T HA 0.665 5.015 4.350 -0.000 0.000 0.290 62 T C 0.617 175.264 174.700 -0.089 0.000 1.018 62 T CA -0.332 61.736 62.100 -0.053 0.000 1.075 62 T CB 1.407 70.258 68.868 -0.029 0.000 0.986 62 T HN 0.865 nan 8.240 nan 0.000 0.523 63 A N 2.867 125.635 122.820 -0.085 0.000 2.603 63 A HA 0.234 4.554 4.320 -0.000 0.000 0.235 63 A C 1.335 178.848 177.584 -0.119 0.000 1.035 63 A CA 0.020 51.990 52.037 -0.113 0.000 0.755 63 A CB -0.483 18.478 19.000 -0.065 0.000 0.954 63 A HN 0.998 nan 8.150 nan 0.000 0.511 64 K N -1.528 118.745 120.400 -0.211 0.000 3.495 64 K HA -0.262 4.058 4.320 -0.000 0.000 0.315 64 K C 0.569 177.154 176.600 -0.026 0.000 1.301 64 K CA 1.546 57.774 56.287 -0.099 0.000 0.985 64 K CB -2.808 29.725 32.500 0.056 0.000 1.244 64 K HN 1.608 nan 8.250 nan 0.000 0.433 65 A N 0.848 123.606 122.820 -0.104 0.000 2.296 65 A HA 0.534 4.854 4.320 -0.000 0.000 0.264 65 A C 0.245 177.870 177.584 0.070 0.000 1.097 65 A CA 0.428 52.468 52.037 0.005 0.000 0.811 65 A CB 0.531 19.524 19.000 -0.011 0.000 1.072 65 A HN 0.164 nan 8.150 nan 0.000 0.495 66 T N 2.300 116.949 114.554 0.160 0.000 3.089 66 T HA 0.274 4.624 4.350 -0.000 0.000 0.340 66 T C -0.647 174.190 174.700 0.228 0.000 1.008 66 T CA -0.588 61.672 62.100 0.268 0.000 1.096 66 T CB 0.110 69.208 68.868 0.383 0.000 1.024 66 T HN 0.653 nan 8.240 nan 0.000 0.477 67 N N 1.844 120.642 118.700 0.163 0.000 2.399 67 N HA 0.598 5.338 4.740 -0.000 0.000 0.250 67 N C -0.078 175.489 175.510 0.095 0.000 1.272 67 N CA -0.540 52.571 53.050 0.102 0.000 0.928 67 N CB 0.523 39.039 38.487 0.048 0.000 1.158 67 N HN 0.731 nan 8.380 nan 0.000 0.463 68 A N 1.138 123.952 122.820 -0.009 0.000 2.984 68 A HA 0.296 4.616 4.320 -0.000 0.000 0.320 68 A C 0.097 177.552 177.584 -0.215 0.000 1.142 68 A CA -0.731 51.179 52.037 -0.212 0.000 0.772 68 A CB -0.275 18.601 19.000 -0.207 0.000 1.195 68 A HN 0.619 nan 8.150 nan 0.000 0.459 69 M N 0.615 120.107 119.600 -0.180 0.000 2.202 69 M HA 0.612 5.092 4.480 -0.000 0.000 0.316 69 M C 0.143 176.342 176.300 -0.169 0.000 1.138 69 M CA -0.009 55.212 55.300 -0.132 0.000 1.151 69 M CB 0.528 33.075 32.600 -0.088 0.000 1.422 69 M HN 0.519 nan 8.290 nan 0.000 0.471 70 S N 0.696 116.329 115.700 -0.113 0.000 2.621 70 S HA 0.733 5.203 4.470 -0.000 0.000 0.302 70 S C -0.421 174.147 174.600 -0.054 0.000 1.093 70 S CA -0.982 57.155 58.200 -0.105 0.000 1.017 70 S CB 1.354 64.502 63.200 -0.087 0.000 1.077 70 S HN 0.550 nan 8.310 nan 0.000 0.517 71 I N 1.991 122.536 120.570 -0.042 0.000 2.496 71 I HA 0.269 4.439 4.170 -0.000 0.000 0.285 71 I C 0.325 176.452 176.117 0.017 0.000 1.080 71 I CA 0.649 61.973 61.300 0.040 0.000 1.404 71 I CB 0.690 38.713 38.000 0.039 0.000 1.403 71 I HN 0.696 nan 8.210 nan 0.000 0.539 72 T N 7.160 121.733 114.554 0.032 0.000 2.864 72 T HA 0.479 4.829 4.350 -0.000 0.000 0.299 72 T C -0.191 174.286 174.700 -0.372 0.000 1.011 72 T CA -0.626 61.398 62.100 -0.127 0.000 0.975 72 T CB 0.578 69.375 68.868 -0.118 0.000 0.962 72 T HN 0.078 nan 8.240 nan 0.000 0.448 73 L N 4.719 125.700 121.223 -0.403 0.000 2.483 73 L HA 0.311 4.651 4.340 -0.000 0.000 0.276 73 L C -1.922 174.543 176.870 -0.675 0.000 1.213 73 L CA -1.360 53.073 54.840 -0.677 0.000 0.843 73 L CB -0.474 41.338 42.059 -0.412 0.000 1.107 73 L HN 0.375 nan 8.230 nan 0.000 0.487 74 P HA 0.037 nan 4.420 nan 0.000 0.271 74 P C 0.647 177.803 177.300 -0.241 0.000 1.218 74 P CA -0.220 62.606 63.100 -0.456 0.000 0.780 74 P CB 0.417 31.896 31.700 -0.368 0.000 0.901 75 H N 2.722 121.674 119.070 -0.197 0.000 2.292 75 H HA -0.227 4.329 4.556 -0.000 0.000 0.292 75 H C 0.991 176.250 175.328 -0.116 0.000 1.100 75 H CA 2.397 58.363 56.048 -0.137 0.000 1.238 75 H CB -0.063 29.643 29.762 -0.094 0.000 1.355 75 H HN 0.446 nan 8.280 nan 0.000 0.484 76 E N 0.378 120.637 120.200 0.098 0.000 2.273 76 E HA -0.119 4.231 4.350 -0.000 0.000 0.198 76 E C 2.254 178.826 176.600 -0.046 0.000 1.002 76 E CA 0.858 57.292 56.400 0.058 0.000 0.828 76 E CB -0.227 29.502 29.700 0.048 0.000 0.747 76 E HN 0.501 nan 8.360 nan 0.000 0.491 77 L N -0.167 120.981 121.223 -0.126 0.000 2.640 77 L HA 0.155 4.495 4.340 -0.000 0.000 0.230 77 L C 1.344 178.091 176.870 -0.205 0.000 1.123 77 L CA 0.038 54.771 54.840 -0.177 0.000 0.900 77 L CB 0.278 42.204 42.059 -0.221 0.000 1.146 77 L HN -0.017 nan 8.230 nan 0.000 0.484 78 S N -0.329 115.227 115.700 -0.240 0.000 2.522 78 S HA -0.031 4.439 4.470 -0.000 0.000 0.227 78 S C 1.173 175.653 174.600 -0.200 0.000 0.986 78 S CA 0.276 58.322 58.200 -0.256 0.000 0.929 78 S CB -0.190 62.790 63.200 -0.366 0.000 0.769 78 S HN 0.573 nan 8.310 nan 0.000 0.529 79 S N 1.316 116.918 115.700 -0.163 0.000 2.584 79 S HA 0.192 4.662 4.470 -0.000 0.000 0.270 79 S C 0.885 175.424 174.600 -0.102 0.000 1.346 79 S CA -0.448 57.683 58.200 -0.115 0.000 1.018 79 S CB 0.686 63.838 63.200 -0.081 0.000 0.899 79 S HN 0.076 nan 8.310 nan 0.000 0.542 80 E N 0.991 121.144 120.200 -0.080 0.000 2.072 80 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 80 E C 1.872 178.430 176.600 -0.069 0.000 0.985 80 E CA 1.292 57.651 56.400 -0.070 0.000 0.801 80 E CB -0.294 29.374 29.700 -0.053 0.000 0.750 80 E HN 0.760 nan 8.360 nan 0.000 0.452 81 K N 0.607 120.968 120.400 -0.065 0.000 2.063 81 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 81 K C 1.481 178.029 176.600 -0.087 0.000 1.048 81 K CA 1.600 57.847 56.287 -0.067 0.000 0.928 81 K CB -0.135 32.329 32.500 -0.060 0.000 0.713 81 K HN 0.066 nan 8.250 nan 0.000 0.442 82 N N 0.362 119.000 118.700 -0.103 0.000 2.251 82 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 82 N C 1.030 176.455 175.510 -0.141 0.000 1.019 82 N CA 0.836 53.805 53.050 -0.135 0.000 0.862 82 N CB -0.065 38.333 38.487 -0.149 0.000 0.992 82 N HN 0.200 nan 8.380 nan 0.000 0.429 83 K N 1.003 121.329 120.400 -0.123 0.000 2.589 83 K HA -0.083 4.237 4.320 -0.000 0.000 0.195 83 K C 0.414 176.964 176.600 -0.083 0.000 1.042 83 K CA 0.759 56.981 56.287 -0.109 0.000 0.940 83 K CB 0.011 32.452 32.500 -0.098 0.000 0.776 83 K HN 0.372 nan 8.250 nan 0.000 0.487 84 E N 0.095 120.247 120.200 -0.080 0.000 2.583 84 E HA 0.121 4.471 4.350 -0.000 0.000 0.213 84 E C -0.526 176.041 176.600 -0.055 0.000 0.989 84 E CA -0.225 56.141 56.400 -0.056 0.000 0.991 84 E CB 0.515 30.186 29.700 -0.048 0.000 1.040 84 E HN 0.142 nan 8.360 nan 0.000 0.481 85 L N 2.185 123.359 121.223 -0.082 0.000 2.410 85 L HA 0.144 4.484 4.340 -0.000 0.000 0.273 85 L C 0.507 177.370 176.870 -0.012 0.000 1.152 85 L CA 0.043 54.837 54.840 -0.078 0.000 0.855 85 L CB 0.471 42.442 42.059 -0.146 0.000 1.129 85 L HN -0.137 nan 8.230 nan 0.000 0.463 86 K N 2.390 122.803 120.400 0.022 0.000 2.298 86 K HA 0.291 4.611 4.320 -0.000 0.000 0.280 86 K C -0.538 176.208 176.600 0.244 0.000 1.032 86 K CA -0.486 55.868 56.287 0.112 0.000 0.958 86 K CB 1.448 34.021 32.500 0.121 0.000 0.978 86 K HN 0.283 nan 8.250 nan 0.000 0.472 87 V N 2.138 122.200 119.914 0.245 0.000 2.785 87 V HA 0.220 4.340 4.120 -0.000 0.000 0.300 87 V C 1.038 177.303 176.094 0.285 0.000 1.062 87 V CA 0.073 62.551 62.300 0.296 0.000 1.029 87 V CB 1.529 33.489 31.823 0.228 0.000 1.024 87 V HN 1.078 nan 8.190 nan 0.000 0.477 88 G N 3.448 112.385 108.800 0.227 0.000 2.694 88 G HA2 0.301 4.261 3.960 -0.000 0.000 0.212 88 G HA3 0.301 4.261 3.960 -0.000 0.000 0.212 88 G C 0.120 175.067 174.900 0.080 0.000 2.030 88 G CA -0.509 44.616 45.100 0.041 0.000 0.731 88 G HN 0.533 nan 8.290 nan 0.000 0.795 89 R N -0.975 119.558 120.500 0.054 0.000 2.573 89 R HA 0.666 5.006 4.340 -0.000 0.000 0.272 89 R C -1.323 175.078 176.300 0.168 0.000 1.009 89 R CA -0.429 55.734 56.100 0.104 0.000 1.059 89 R CB 2.208 32.536 30.300 0.047 0.000 1.112 89 R HN 0.170 nan 8.270 nan 0.000 0.517 90 V N 2.790 122.854 119.914 0.250 0.000 2.686 90 V HA 0.364 4.484 4.120 -0.000 0.000 0.306 90 V C -1.229 175.046 176.094 0.301 0.000 1.065 90 V CA -0.843 61.610 62.300 0.255 0.000 0.894 90 V CB 1.920 33.929 31.823 0.309 0.000 1.004 90 V HN 0.461 nan 8.190 nan 0.000 0.424 91 L N 5.415 126.759 121.223 0.200 0.000 2.346 91 L HA 0.813 5.153 4.340 -0.000 0.000 0.274 91 L C -1.143 175.861 176.870 0.224 0.000 1.007 91 L CA -0.311 54.660 54.840 0.219 0.000 0.818 91 L CB 1.708 43.871 42.059 0.174 0.000 1.284 91 L HN 0.688 nan 8.230 nan 0.000 0.424 92 L N 5.476 126.864 121.223 0.275 0.000 2.438 92 L HA 0.686 5.026 4.340 -0.000 0.000 0.270 92 L C -1.781 175.272 176.870 0.304 0.000 0.972 92 L CA -0.303 54.662 54.840 0.208 0.000 0.831 92 L CB 1.355 43.541 42.059 0.212 0.000 1.273 92 L HN 0.859 nan 8.230 nan 0.000 0.405 93 W N 4.349 125.702 121.300 0.088 0.000 3.062 93 W HA 0.628 5.288 4.660 0.000 0.000 0.336 93 W C -2.440 174.167 176.519 0.147 0.000 1.224 93 W CA -1.183 56.217 57.345 0.091 0.000 1.159 93 W CB 1.066 30.553 29.460 0.045 0.000 1.454 93 W HN 0.313 nan 8.180 nan 0.000 0.569 94 L N 1.923 123.346 121.223 0.333 0.000 2.334 94 L HA 0.795 5.135 4.340 -0.000 0.000 0.276 94 L C 0.534 177.574 176.870 0.284 0.000 1.014 94 L CA -0.855 54.092 54.840 0.178 0.000 0.815 94 L CB 1.906 44.055 42.059 0.149 0.000 1.268 94 L HN 0.684 nan 8.230 nan 0.000 0.428 95 G N 3.557 112.455 108.800 0.163 0.000 2.588 95 G HA2 0.659 4.619 3.960 -0.000 0.000 0.312 95 G HA3 0.659 4.619 3.960 -0.000 0.000 0.312 95 G C -0.796 174.174 174.900 0.117 0.000 1.257 95 G CA -0.349 44.880 45.100 0.215 0.000 0.994 95 G HN 0.343 nan 8.290 nan 0.000 0.498 96 L N 2.163 123.455 121.223 0.116 0.000 2.322 96 L HA 0.529 4.869 4.340 -0.000 0.000 0.269 96 L C -0.135 176.774 176.870 0.065 0.000 1.012 96 L CA -1.377 53.507 54.840 0.074 0.000 0.815 96 L CB 1.726 43.826 42.059 0.069 0.000 1.295 96 L HN 0.094 nan 8.230 nan 0.000 0.438 97 L N 2.169 123.419 121.223 0.045 0.000 2.426 97 L HA 0.141 4.481 4.340 -0.000 0.000 0.271 97 L C -1.243 175.650 176.870 0.038 0.000 1.169 97 L CA -1.183 53.680 54.840 0.039 0.000 0.836 97 L CB 0.365 42.440 42.059 0.026 0.000 1.112 97 L HN 0.366 nan 8.230 nan 0.000 0.465 98 P HA -0.170 nan 4.420 nan 0.000 0.216 98 P C 1.660 178.976 177.300 0.026 0.000 1.150 98 P CA 1.547 64.667 63.100 0.033 0.000 0.843 98 P CB 0.279 31.996 31.700 0.029 0.000 0.787 99 S N -1.147 114.566 115.700 0.022 0.000 2.368 99 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 99 S C 1.056 175.665 174.600 0.015 0.000 1.030 99 S CA 0.420 58.630 58.200 0.016 0.000 0.999 99 S CB -1.732 61.476 63.200 0.013 0.000 0.844 99 S HN -0.078 nan 8.310 nan 0.000 0.459 100 V N 3.291 123.215 119.914 0.017 0.000 2.707 100 V HA 0.217 4.337 4.120 -0.000 0.000 0.291 100 V C 0.872 176.974 176.094 0.013 0.000 1.002 100 V CA 0.357 62.665 62.300 0.013 0.000 1.200 100 V CB -1.858 29.976 31.823 0.019 0.000 0.854 100 V HN 0.692 nan 8.190 nan 0.000 0.462 101 A N 4.744 127.568 122.820 0.006 0.000 2.256 101 A HA 0.979 5.299 4.320 -0.000 0.000 0.318 101 A C 0.745 178.329 177.584 0.001 0.000 1.103 101 A CA 0.239 52.279 52.037 0.006 0.000 0.860 101 A CB 1.129 20.131 19.000 0.003 0.000 1.182 101 A HN 2.122 nan 8.150 nan 0.000 0.501 102 G N -0.441 108.362 108.800 0.006 0.000 2.582 102 G HA2 0.072 4.032 3.960 -0.000 0.000 0.222 102 G HA3 0.072 4.032 3.960 -0.000 0.000 0.222 102 G C -0.343 174.569 174.900 0.020 0.000 1.311 102 G CA -0.025 45.076 45.100 0.003 0.000 0.915 102 G HN 1.044 nan 8.290 nan 0.000 0.528 103 R N -0.360 120.158 120.500 0.030 0.000 2.534 103 R HA 0.658 4.998 4.340 -0.000 0.000 0.301 103 R C -0.435 175.918 176.300 0.089 0.000 0.961 103 R CA -0.938 55.205 56.100 0.070 0.000 0.871 103 R CB 0.750 31.112 30.300 0.102 0.000 1.170 103 R HN 0.499 nan 8.270 nan 0.000 0.446 104 I N 3.467 124.098 120.570 0.102 0.000 2.530 104 I HA 0.454 4.624 4.170 -0.000 0.000 0.297 104 I C -0.348 175.879 176.117 0.183 0.000 1.011 104 I CA -0.776 60.602 61.300 0.130 0.000 1.107 104 I CB 1.729 39.787 38.000 0.096 0.000 1.285 104 I HN 0.592 nan 8.210 nan 0.000 0.436 105 K N 3.583 124.137 120.400 0.256 0.000 2.469 105 K HA 0.916 5.236 4.320 -0.000 0.000 0.254 105 K C -1.193 175.684 176.600 0.463 0.000 0.939 105 K CA -0.725 55.731 56.287 0.281 0.000 0.812 105 K CB 3.273 35.818 32.500 0.076 0.000 1.301 105 K HN 0.789 nan 8.250 nan 0.000 0.433 106 A N 0.749 123.868 122.820 0.499 0.000 2.609 106 A HA 0.858 5.178 4.320 -0.000 0.000 0.291 106 A C -1.318 176.428 177.584 0.271 0.000 1.096 106 A CA -0.704 51.577 52.037 0.407 0.000 0.684 106 A CB 0.959 20.101 19.000 0.236 0.000 1.282 106 A HN 1.054 nan 8.150 nan 0.000 0.412 107 C N -1.273 118.095 119.300 0.112 0.000 3.231 107 C HA 0.785 5.245 4.460 -0.000 0.000 0.343 107 C C -1.462 173.582 174.990 0.090 0.000 1.349 107 C CA -0.662 58.429 59.018 0.122 0.000 1.209 107 C CB 0.601 28.309 27.740 -0.052 0.000 1.475 107 C HN 1.136 nan 8.230 nan 0.000 0.460 108 V N 1.663 121.636 119.914 0.099 0.000 2.448 108 V HA 0.919 5.039 4.120 -0.000 0.000 0.295 108 V C 0.508 176.638 176.094 0.060 0.000 1.025 108 V CA 0.779 63.048 62.300 -0.052 0.000 0.859 108 V CB 0.958 32.581 31.823 -0.333 0.000 0.988 108 V HN 1.734 nan 8.190 nan 0.000 0.431 109 A N 3.810 126.715 122.820 0.142 0.000 2.581 109 A HA 0.754 5.074 4.320 -0.000 0.000 0.290 109 A C -0.756 176.943 177.584 0.192 0.000 1.119 109 A CA -0.829 51.312 52.037 0.173 0.000 0.670 109 A CB 1.127 20.175 19.000 0.080 0.000 1.280 109 A HN 0.698 nan 8.150 nan 0.000 0.425 110 E N 0.834 121.124 120.200 0.149 0.000 2.392 110 E HA 0.223 4.573 4.350 -0.000 0.000 0.259 110 E C -0.689 176.009 176.600 0.164 0.000 1.108 110 E CA -0.430 56.044 56.400 0.123 0.000 0.916 110 E CB 0.427 30.179 29.700 0.087 0.000 0.989 110 E HN 0.431 nan 8.360 nan 0.000 0.432 111 K N 1.812 122.295 120.400 0.137 0.000 2.530 111 K HA -0.125 4.195 4.320 -0.000 0.000 0.280 111 K C -0.148 176.536 176.600 0.140 0.000 1.004 111 K CA 0.695 57.085 56.287 0.173 0.000 1.071 111 K CB 0.202 32.757 32.500 0.092 0.000 0.876 111 K HN 0.260 nan 8.250 nan 0.000 0.487 112 Q N 1.451 121.358 119.800 0.177 0.000 2.266 112 Q HA 0.400 4.740 4.340 -0.000 0.000 0.261 112 Q C 0.336 176.365 176.000 0.048 0.000 0.985 112 Q CA -0.050 55.770 55.803 0.027 0.000 0.873 112 Q CB 1.846 30.474 28.738 -0.183 0.000 1.306 112 Q HN 0.653 nan 8.270 nan 0.000 0.447 113 A N 2.588 125.419 122.820 0.018 0.000 1.898 113 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 113 A C 0.409 178.010 177.584 0.029 0.000 1.181 113 A CA 1.210 53.262 52.037 0.026 0.000 0.620 113 A CB 0.058 19.067 19.000 0.014 0.000 0.819 113 A HN 0.564 nan 8.150 nan 0.000 0.442 114 Q N -1.733 118.071 119.800 0.006 0.000 2.339 114 Q HA 0.688 5.028 4.340 -0.000 0.000 0.268 114 Q C 0.582 176.570 176.000 -0.019 0.000 1.027 114 Q CA 0.295 56.105 55.803 0.012 0.000 0.759 114 Q CB 1.440 30.182 28.738 0.006 0.000 1.244 114 Q HN 0.300 nan 8.270 nan 0.000 0.464 115 A N 3.812 126.662 122.820 0.050 0.000 1.869 115 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 115 A C 1.563 179.150 177.584 0.006 0.000 1.203 115 A CA 1.938 54.010 52.037 0.059 0.000 0.638 115 A CB -0.498 18.667 19.000 0.275 0.000 0.831 115 A HN 0.861 nan 8.150 nan 0.000 0.450 116 E N -0.565 119.699 120.200 0.107 0.000 2.136 116 E HA -0.317 4.033 4.350 -0.000 0.000 0.208 116 E C 2.272 178.939 176.600 0.112 0.000 1.035 116 E CA 1.598 58.076 56.400 0.129 0.000 0.838 116 E CB -0.594 29.147 29.700 0.068 0.000 0.748 116 E HN 0.646 nan 8.360 nan 0.000 0.459 117 A N 1.153 123.976 122.820 0.004 0.000 2.019 117 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 117 A C 2.420 179.952 177.584 -0.086 0.000 1.164 117 A CA 1.793 53.814 52.037 -0.028 0.000 0.644 117 A CB -0.477 18.493 19.000 -0.049 0.000 0.805 117 A HN 0.301 nan 8.150 nan 0.000 0.449 118 A N -0.466 122.195 122.820 -0.264 0.000 1.927 118 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 118 A C 1.808 179.221 177.584 -0.284 0.000 1.185 118 A CA 1.752 53.517 52.037 -0.453 0.000 0.639 118 A CB -0.933 17.440 19.000 -1.046 0.000 0.820 118 A HN 0.539 nan 8.150 nan 0.000 0.451 119 F N -0.020 119.865 119.950 -0.108 0.000 2.494 119 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 119 F C 2.508 178.280 175.800 -0.047 0.000 1.106 119 F CA 1.421 59.391 58.000 -0.050 0.000 1.452 119 F CB -0.225 38.732 39.000 -0.071 0.000 1.085 119 F HN 0.346 nan 8.300 nan 0.000 0.569 120 Q N -0.509 119.340 119.800 0.081 0.000 2.402 120 Q HA 0.015 4.355 4.340 -0.000 0.000 0.206 120 Q C 1.906 177.913 176.000 0.012 0.000 0.919 120 Q CA 1.059 56.886 55.803 0.039 0.000 0.923 120 Q CB 0.391 29.140 28.738 0.017 0.000 1.048 120 Q HN 0.492 nan 8.270 nan 0.000 0.515 121 V N -4.407 115.502 119.914 -0.009 0.000 3.612 121 V HA 0.440 4.560 4.120 -0.000 0.000 0.268 121 V C 0.776 176.870 176.094 -0.000 0.000 1.365 121 V CA -0.132 62.161 62.300 -0.012 0.000 1.044 121 V CB 0.019 31.828 31.823 -0.024 0.000 0.820 121 V HN 0.049 nan 8.190 nan 0.000 0.444 122 A N 1.035 123.854 122.820 -0.001 0.000 2.511 122 A HA 0.485 4.805 4.320 -0.000 0.000 0.242 122 A C 0.891 178.521 177.584 0.077 0.000 1.069 122 A CA 0.018 52.092 52.037 0.061 0.000 0.763 122 A CB 0.040 19.065 19.000 0.043 0.000 1.001 122 A HN 0.527 nan 8.150 nan 0.000 0.498 123 L N 0.886 122.182 121.223 0.121 0.000 2.599 123 L HA 0.268 4.608 4.340 -0.000 0.000 0.230 123 L C 0.931 177.753 176.870 -0.079 0.000 1.141 123 L CA 0.848 55.703 54.840 0.025 0.000 0.877 123 L CB -0.741 41.325 42.059 0.011 0.000 1.009 123 L HN 0.843 nan 8.230 nan 0.000 0.447 124 A N -0.537 122.231 122.820 -0.087 0.000 2.582 124 A HA 0.639 4.959 4.320 -0.000 0.000 0.297 124 A C -1.330 176.210 177.584 -0.072 0.000 1.059 124 A CA -0.413 51.475 52.037 -0.248 0.000 0.705 124 A CB 1.458 20.027 19.000 -0.718 0.000 1.279 124 A HN -0.201 nan 8.150 nan 0.000 0.404 125 V N 1.035 120.946 119.914 -0.004 0.000 2.638 125 V HA 0.729 4.849 4.120 -0.000 0.000 0.306 125 V C 0.472 176.637 176.094 0.118 0.000 1.052 125 V CA -0.221 62.153 62.300 0.123 0.000 0.885 125 V CB 1.757 33.704 31.823 0.207 0.000 0.999 125 V HN 1.721 nan 8.190 nan 0.000 0.424 126 A N 2.919 125.841 122.820 0.170 0.000 2.354 126 A HA 0.634 4.954 4.320 -0.000 0.000 0.281 126 A C -0.380 177.306 177.584 0.170 0.000 1.174 126 A CA -0.028 52.105 52.037 0.159 0.000 0.828 126 A CB 0.245 19.357 19.000 0.186 0.000 1.099 126 A HN 0.796 nan 8.150 nan 0.000 0.516 127 D N 2.089 122.565 120.400 0.127 0.000 2.620 127 D HA 0.223 4.863 4.640 -0.000 0.000 0.252 127 D C 1.173 177.529 176.300 0.094 0.000 1.207 127 D CA 0.220 54.288 54.000 0.112 0.000 0.884 127 D CB 1.627 42.475 40.800 0.081 0.000 1.262 127 D HN 0.414 nan 8.370 nan 0.000 0.552 128 S N 1.828 117.588 115.700 0.099 0.000 2.465 128 S HA -0.199 4.271 4.470 -0.000 0.000 0.241 128 S C 1.618 176.256 174.600 0.062 0.000 1.000 128 S CA 1.403 59.654 58.200 0.084 0.000 0.964 128 S CB -0.283 62.967 63.200 0.084 0.000 0.763 128 S HN 0.387 nan 8.310 nan 0.000 0.512 129 S N 0.412 116.145 115.700 0.055 0.000 2.558 129 S HA 0.222 4.692 4.470 -0.000 0.000 0.217 129 S C 0.677 175.296 174.600 0.031 0.000 0.975 129 S CA -0.436 57.787 58.200 0.040 0.000 0.912 129 S CB -0.119 63.102 63.200 0.034 0.000 0.776 129 S HN 0.288 nan 8.310 nan 0.000 0.526 130 K N 1.384 121.805 120.400 0.035 0.000 2.098 130 K HA 0.350 4.670 4.320 -0.000 0.000 0.244 130 K C 0.966 177.579 176.600 0.022 0.000 1.014 130 K CA -0.624 55.678 56.287 0.025 0.000 0.917 130 K CB 0.383 32.899 32.500 0.026 0.000 1.072 130 K HN 0.016 nan 8.250 nan 0.000 0.477 131 E N 0.382 120.589 120.200 0.011 0.000 2.077 131 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 131 E C 0.196 176.798 176.600 0.003 0.000 0.989 131 E CA 1.017 57.419 56.400 0.004 0.000 0.800 131 E CB 0.164 29.862 29.700 -0.004 0.000 0.746 131 E HN 0.200 nan 8.360 nan 0.000 0.452 132 V N 1.854 121.770 119.914 0.004 0.000 2.334 132 V HA 0.141 4.261 4.120 -0.000 0.000 0.281 132 V C 0.165 176.277 176.094 0.030 0.000 1.016 132 V CA -0.452 61.849 62.300 0.002 0.000 0.832 132 V CB 1.846 33.660 31.823 -0.014 0.000 0.999 132 V HN -0.196 nan 8.190 nan 0.000 0.439 133 V N 4.890 124.837 119.914 0.056 0.000 2.096 133 V HA 0.712 4.832 4.120 -0.000 0.000 0.259 133 V C 0.590 176.773 176.094 0.149 0.000 1.420 133 V CA 0.292 62.654 62.300 0.103 0.000 1.336 133 V CB -0.214 31.685 31.823 0.127 0.000 1.394 133 V HN 0.989 nan 8.190 nan 0.000 0.494 134 A N 2.353 125.241 122.820 0.114 0.000 2.609 134 A HA 0.971 5.291 4.320 -0.000 0.000 0.291 134 A C -0.774 176.856 177.584 0.077 0.000 1.096 134 A CA -0.226 51.900 52.037 0.147 0.000 0.684 134 A CB 1.865 20.936 19.000 0.119 0.000 1.282 134 A HN 0.970 nan 8.150 nan 0.000 0.412 135 A N 0.648 123.516 122.820 0.080 0.000 2.332 135 A HA 0.663 4.983 4.320 -0.000 0.000 0.300 135 A C -0.746 176.754 177.584 -0.140 0.000 1.153 135 A CA -0.344 51.646 52.037 -0.079 0.000 0.764 135 A CB 0.713 19.691 19.000 -0.036 0.000 1.174 135 A HN 1.456 nan 8.150 nan 0.000 0.467 136 M N 3.497 122.960 119.600 -0.227 0.000 2.047 136 M HA 0.495 4.975 4.480 -0.000 0.000 0.342 136 M C -1.887 174.258 176.300 -0.260 0.000 1.058 136 M CA -0.597 54.622 55.300 -0.135 0.000 0.991 136 M CB -0.303 32.258 32.600 -0.066 0.000 1.474 136 M HN 0.493 nan 8.290 nan 0.000 0.419 137 Y N 4.174 124.509 120.300 0.057 0.000 2.600 137 Y HA 0.225 4.775 4.550 -0.000 0.000 0.351 137 Y C 1.597 177.488 175.900 -0.014 0.000 1.042 137 Y CA -0.029 58.074 58.100 0.004 0.000 1.333 137 Y CB -0.077 38.420 38.460 0.062 0.000 1.172 137 Y HN 0.705 nan 8.280 nan 0.000 0.517 138 T N 0.661 115.225 114.554 0.016 0.000 2.821 138 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 138 T C 0.840 175.539 174.700 -0.002 0.000 1.046 138 T CA 1.811 63.912 62.100 0.002 0.000 1.139 138 T CB 0.020 68.869 68.868 -0.032 0.000 0.871 138 T HN 0.647 nan 8.240 nan 0.000 0.454 139 D N -0.805 119.575 120.400 -0.032 0.000 2.490 139 D HA 0.312 4.952 4.640 -0.000 0.000 0.246 139 D C 1.958 178.182 176.300 -0.127 0.000 1.196 139 D CA 0.305 54.276 54.000 -0.049 0.000 0.812 139 D CB 0.155 40.929 40.800 -0.044 0.000 1.191 139 D HN 0.272 nan 8.370 nan 0.000 0.531 140 A N 0.757 123.425 122.820 -0.252 0.000 1.958 140 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 140 A C 1.347 178.445 177.584 -0.809 0.000 1.178 140 A CA 1.465 53.134 52.037 -0.614 0.000 0.642 140 A CB -0.686 17.765 19.000 -0.915 0.000 0.816 140 A HN 0.254 nan 8.150 nan 0.000 0.453 141 F N -1.907 118.073 119.950 0.051 0.000 2.781 141 F HA 0.299 4.826 4.527 -0.000 0.000 0.322 141 F C 0.712 176.541 175.800 0.048 0.000 1.108 141 F CA -0.694 57.324 58.000 0.030 0.000 1.179 141 F CB 0.280 39.283 39.000 0.005 0.000 1.072 141 F HN -0.013 nan 8.300 nan 0.000 0.545 142 R N 1.255 121.834 120.500 0.131 0.000 2.522 142 R HA 0.348 4.688 4.340 -0.000 0.000 0.284 142 R C 1.250 177.614 176.300 0.107 0.000 1.032 142 R CA 1.488 57.654 56.100 0.109 0.000 1.049 142 R CB 0.196 30.523 30.300 0.045 0.000 0.956 142 R HN 0.527 nan 8.270 nan 0.000 0.422 143 G N 2.304 111.179 108.800 0.126 0.000 2.345 143 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 143 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 143 G C 0.273 175.238 174.900 0.108 0.000 1.058 143 G CA 0.052 45.216 45.100 0.107 0.000 0.632 143 G HN 0.953 nan 8.290 nan 0.000 0.508 144 A N 0.152 123.049 122.820 0.129 0.000 2.307 144 A HA 0.723 5.043 4.320 -0.000 0.000 0.271 144 A C 0.958 178.601 177.584 0.098 0.000 1.188 144 A CA 1.791 53.896 52.037 0.113 0.000 0.810 144 A CB -0.018 19.071 19.000 0.149 0.000 1.123 144 A HN 2.038 nan 8.150 nan 0.000 0.509 145 T N -2.508 112.084 114.554 0.063 0.000 2.901 145 T HA 0.618 4.968 4.350 -0.000 0.000 0.293 145 T C -0.087 174.623 174.700 0.015 0.000 1.084 145 T CA -0.825 61.300 62.100 0.041 0.000 1.008 145 T CB 0.404 69.279 68.868 0.012 0.000 1.170 145 T HN 0.524 nan 8.240 nan 0.000 0.509 146 L N 1.236 122.454 121.223 -0.009 0.000 2.483 146 L HA 0.383 4.723 4.340 -0.000 0.000 0.277 146 L C 2.023 178.864 176.870 -0.049 0.000 1.248 146 L CA 1.050 55.871 54.840 -0.033 0.000 0.825 146 L CB -0.567 41.432 42.059 -0.101 0.000 1.096 146 L HN 1.252 nan 8.230 nan 0.000 0.512 147 G N 0.091 108.855 108.800 -0.061 0.000 2.640 147 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.226 147 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.226 147 G C 0.706 175.577 174.900 -0.049 0.000 1.222 147 G CA 0.465 45.527 45.100 -0.064 0.000 0.729 147 G HN 0.695 nan 8.290 nan 0.000 0.516 148 D N 1.025 121.404 120.400 -0.035 0.000 2.178 148 D HA 0.064 4.704 4.640 -0.000 0.000 0.202 148 D C 2.603 178.868 176.300 -0.058 0.000 0.974 148 D CA 1.062 55.046 54.000 -0.027 0.000 0.841 148 D CB -0.273 40.527 40.800 0.001 0.000 0.953 148 D HN 0.499 nan 8.370 nan 0.000 0.478 149 L N 0.103 121.279 121.223 -0.077 0.000 2.261 149 L HA -0.127 4.213 4.340 -0.000 0.000 0.216 149 L C 2.043 178.859 176.870 -0.090 0.000 1.114 149 L CA 0.529 55.294 54.840 -0.124 0.000 0.777 149 L CB -0.377 41.641 42.059 -0.067 0.000 0.910 149 L HN 0.136 nan 8.230 nan 0.000 0.440 150 L N -0.294 120.889 121.223 -0.066 0.000 2.217 150 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 150 L C 1.757 178.592 176.870 -0.058 0.000 1.107 150 L CA 0.705 55.508 54.840 -0.062 0.000 0.783 150 L CB -0.372 41.648 42.059 -0.064 0.000 0.919 150 L HN 0.357 nan 8.230 nan 0.000 0.442 151 N N -0.303 118.366 118.700 -0.052 0.000 2.398 151 N HA 0.160 4.900 4.740 -0.000 0.000 0.188 151 N C 0.382 175.871 175.510 -0.035 0.000 1.122 151 N CA 0.363 53.392 53.050 -0.035 0.000 0.866 151 N CB 0.438 38.915 38.487 -0.018 0.000 0.970 151 N HN 0.271 nan 8.380 nan 0.000 0.462 152 L N 0.266 121.445 121.223 -0.074 0.000 2.416 152 L HA 0.372 4.712 4.340 -0.000 0.000 0.263 152 L C 0.398 177.205 176.870 -0.105 0.000 1.065 152 L CA -0.630 54.157 54.840 -0.088 0.000 0.798 152 L CB 0.932 42.867 42.059 -0.206 0.000 1.267 152 L HN -0.100 nan 8.230 nan 0.000 0.467 153 Q N 0.644 120.372 119.800 -0.120 0.000 2.501 153 Q HA 0.547 4.887 4.340 -0.000 0.000 0.288 153 Q C -1.383 174.424 176.000 -0.322 0.000 1.051 153 Q CA -0.704 54.937 55.803 -0.270 0.000 0.788 153 Q CB 3.316 31.779 28.738 -0.458 0.000 1.469 153 Q HN 0.462 nan 8.270 nan 0.000 0.416 154 I N 2.090 122.425 120.570 -0.392 0.000 2.359 154 I HA 0.285 4.455 4.170 -0.000 0.000 0.284 154 I C -1.147 174.761 176.117 -0.349 0.000 1.018 154 I CA -0.581 60.566 61.300 -0.255 0.000 1.173 154 I CB 0.576 38.487 38.000 -0.148 0.000 1.326 154 I HN 0.441 nan 8.210 nan 0.000 0.462 155 Y N 6.519 126.791 120.300 -0.046 0.000 2.313 155 Y HA 0.442 4.992 4.550 -0.000 0.000 0.332 155 Y C -0.176 175.828 175.900 0.173 0.000 1.071 155 Y CA -0.611 57.503 58.100 0.024 0.000 1.169 155 Y CB 1.192 39.593 38.460 -0.099 0.000 1.192 155 Y HN 0.377 nan 8.280 nan 0.000 0.487 156 L N 5.903 127.336 121.223 0.350 0.000 2.372 156 L HA 0.440 4.780 4.340 -0.000 0.000 0.274 156 L C -1.678 175.414 176.870 0.370 0.000 0.988 156 L CA -1.130 53.914 54.840 0.340 0.000 0.833 156 L CB 0.698 42.849 42.059 0.153 0.000 1.236 156 L HN 0.591 nan 8.230 nan 0.000 0.410 157 Y N 4.614 125.055 120.300 0.234 0.000 2.446 157 Y HA 0.858 5.408 4.550 -0.000 0.000 0.338 157 Y C -0.810 175.097 175.900 0.012 0.000 1.055 157 Y CA -0.466 57.669 58.100 0.058 0.000 1.101 157 Y CB 1.885 40.239 38.460 -0.177 0.000 1.221 157 Y HN 0.805 nan 8.280 nan 0.000 0.460 158 A N 2.522 124.825 122.820 -0.862 0.000 2.398 158 A HA 0.432 4.752 4.320 -0.000 0.000 0.301 158 A C 0.197 177.211 177.584 -0.949 0.000 1.041 158 A CA -0.172 51.486 52.037 -0.632 0.000 0.711 158 A CB 0.976 19.809 19.000 -0.279 0.000 1.240 158 A HN 1.043 nan 8.150 nan 0.000 0.420 159 S N 1.107 116.511 115.700 -0.493 0.000 2.489 159 S HA 0.092 4.562 4.470 -0.000 0.000 0.228 159 S C 0.371 174.875 174.600 -0.160 0.000 0.995 159 S CA 0.943 58.995 58.200 -0.246 0.000 0.934 159 S CB -0.189 63.025 63.200 0.023 0.000 0.771 159 S HN 0.738 nan 8.310 nan 0.000 0.522 160 E N 0.021 120.129 120.200 -0.153 0.000 2.416 160 E HA 0.668 5.018 4.350 -0.000 0.000 0.273 160 E C -1.073 175.467 176.600 -0.099 0.000 0.935 160 E CA -1.127 55.217 56.400 -0.095 0.000 0.784 160 E CB 1.840 31.508 29.700 -0.053 0.000 1.301 160 E HN 0.240 nan 8.360 nan 0.000 0.454 161 A N 0.918 123.698 122.820 -0.067 0.000 2.531 161 A HA 0.347 4.667 4.320 -0.000 0.000 0.236 161 A C -0.313 177.242 177.584 -0.048 0.000 1.062 161 A CA 0.028 52.031 52.037 -0.057 0.000 0.760 161 A CB 0.139 19.117 19.000 -0.037 0.000 0.995 161 A HN 0.245 nan 8.150 nan 0.000 0.501 162 V N 5.296 125.183 119.914 -0.045 0.000 2.623 162 V HA 0.322 4.442 4.120 -0.000 0.000 0.304 162 V C -2.354 173.726 176.094 -0.023 0.000 1.054 162 V CA -1.310 60.970 62.300 -0.032 0.000 0.882 162 V CB 1.918 33.719 31.823 -0.036 0.000 1.002 162 V HN 0.828 nan 8.190 nan 0.000 0.424 163 P HA 0.171 nan 4.420 nan 0.000 0.270 163 P C -0.291 177.002 177.300 -0.012 0.000 1.221 163 P CA 0.173 63.266 63.100 -0.012 0.000 0.788 163 P CB 0.496 32.192 31.700 -0.008 0.000 0.904 164 A N 2.104 124.917 122.820 -0.011 0.000 2.332 164 A HA 0.284 4.604 4.320 -0.000 0.000 0.258 164 A C 0.682 178.259 177.584 -0.012 0.000 1.087 164 A CA -0.049 51.981 52.037 -0.012 0.000 0.802 164 A CB -0.179 18.814 19.000 -0.011 0.000 1.042 164 A HN 0.622 nan 8.150 nan 0.000 0.489 165 K N -1.351 119.039 120.400 -0.016 0.000 3.529 165 K HA -0.261 4.059 4.320 -0.000 0.000 0.313 165 K C 1.072 177.664 176.600 -0.013 0.000 1.316 165 K CA 1.584 57.861 56.287 -0.017 0.000 0.988 165 K CB -2.399 30.094 32.500 -0.012 0.000 1.252 165 K HN 1.256 nan 8.250 nan 0.000 0.438 166 A N 0.538 123.352 122.820 -0.009 0.000 2.167 166 A HA 0.220 4.540 4.320 -0.000 0.000 0.214 166 A C 0.762 178.346 177.584 0.000 0.000 1.151 166 A CA 0.917 52.953 52.037 -0.002 0.000 0.735 166 A CB 0.472 19.471 19.000 -0.001 0.000 0.802 166 A HN 0.044 nan 8.150 nan 0.000 0.467 167 V N 0.444 120.351 119.914 -0.012 0.000 2.577 167 V HA 0.350 4.470 4.120 -0.000 0.000 0.303 167 V C -0.908 175.151 176.094 -0.059 0.000 1.042 167 V CA -0.604 61.686 62.300 -0.016 0.000 0.872 167 V CB 1.915 33.736 31.823 -0.004 0.000 0.998 167 V HN 0.009 nan 8.190 nan 0.000 0.423 168 V N 5.604 125.462 119.914 -0.093 0.000 2.398 168 V HA 0.456 4.576 4.120 -0.000 0.000 0.286 168 V C -0.149 175.739 176.094 -0.343 0.000 1.026 168 V CA -0.638 61.525 62.300 -0.228 0.000 0.868 168 V CB 1.958 33.617 31.823 -0.274 0.000 0.982 168 V HN 0.592 nan 8.190 nan 0.000 0.443 169 V N 5.287 124.980 119.914 -0.368 0.000 2.333 169 V HA 0.346 4.466 4.120 -0.000 0.000 0.274 169 V C 0.030 175.779 176.094 -0.575 0.000 1.028 169 V CA -0.640 61.445 62.300 -0.359 0.000 0.851 169 V CB 0.438 32.145 31.823 -0.195 0.000 1.000 169 V HN 0.775 nan 8.190 nan 0.000 0.456 170 H N 4.810 123.504 119.070 -0.626 0.000 2.580 170 H HA 0.480 5.036 4.556 -0.000 0.000 0.322 170 H C -0.693 174.284 175.328 -0.585 0.000 1.082 170 H CA -0.479 55.099 56.048 -0.783 0.000 1.383 170 H CB 2.230 30.986 29.762 -1.677 0.000 1.450 170 H HN 0.364 nan 8.280 nan 0.000 0.505 171 L N 3.266 124.200 121.223 -0.483 0.000 2.381 171 L HA 0.269 4.609 4.340 -0.000 0.000 0.274 171 L C -0.470 176.070 176.870 -0.551 0.000 0.988 171 L CA -0.318 54.185 54.840 -0.562 0.000 0.824 171 L CB 1.632 43.148 42.059 -0.905 0.000 1.263 171 L HN 0.598 nan 8.230 nan 0.000 0.410 172 E N 4.431 124.479 120.200 -0.253 0.000 2.220 172 E HA 0.484 4.834 4.350 -0.000 0.000 0.256 172 E C -1.379 175.181 176.600 -0.066 0.000 0.881 172 E CA -0.601 55.732 56.400 -0.112 0.000 0.766 172 E CB 2.236 31.981 29.700 0.076 0.000 1.187 172 E HN 0.314 nan 8.360 nan 0.000 0.419 173 V N 2.935 122.823 119.914 -0.043 0.000 2.398 173 V HA 0.191 4.311 4.120 -0.000 0.000 0.286 173 V C 0.120 176.291 176.094 0.128 0.000 1.026 173 V CA -0.743 61.611 62.300 0.089 0.000 0.868 173 V CB 1.496 33.437 31.823 0.197 0.000 0.982 173 V HN 0.652 nan 8.190 nan 0.000 0.443 174 E N 5.296 125.562 120.200 0.109 0.000 2.167 174 E HA 0.467 4.817 4.350 -0.000 0.000 0.284 174 E C -0.851 175.877 176.600 0.214 0.000 1.016 174 E CA -0.392 56.049 56.400 0.067 0.000 0.817 174 E CB 0.662 30.387 29.700 0.041 0.000 1.080 174 E HN 0.977 nan 8.360 nan 0.000 0.397 175 H N 0.288 119.552 119.070 0.323 0.000 2.977 175 H HA 0.401 4.957 4.556 -0.000 0.000 0.350 175 H C -0.994 174.408 175.328 0.123 0.000 1.238 175 H CA -1.011 55.231 56.048 0.324 0.000 1.124 175 H CB 0.311 30.168 29.762 0.159 0.000 1.866 175 H HN 0.146 nan 8.280 nan 0.000 0.550 176 V N 1.554 121.442 119.914 -0.043 0.000 2.673 176 V HA 0.018 4.138 4.120 -0.000 0.000 0.303 176 V C 1.053 177.125 176.094 -0.037 0.000 1.046 176 V CA -0.006 61.992 62.300 -0.503 0.000 1.126 176 V CB 0.096 31.653 31.823 -0.444 0.000 0.934 176 V HN 0.709 nan 8.190 nan 0.000 0.487 177 R N 6.949 127.368 120.500 -0.134 0.000 2.446 177 R HA 0.128 4.468 4.340 -0.000 0.000 0.314 177 R C -2.009 174.213 176.300 -0.130 0.000 1.003 177 R CA -1.143 54.929 56.100 -0.046 0.000 1.018 177 R CB 0.409 30.673 30.300 -0.060 0.000 0.945 177 R HN 0.569 nan 8.270 nan 0.000 0.419 178 P HA -0.027 nan 4.420 nan 0.000 0.268 178 P C -0.725 176.281 177.300 -0.491 0.000 1.208 178 P CA -0.052 62.916 63.100 -0.219 0.000 0.777 178 P CB 0.720 32.337 31.700 -0.139 0.000 0.875 179 T N -0.251 114.031 114.554 -0.453 0.000 2.909 179 T HA 0.604 4.954 4.350 -0.000 0.000 0.286 179 T C 0.051 174.425 174.700 -0.543 0.000 1.002 179 T CA -0.544 61.173 62.100 -0.638 0.000 1.074 179 T CB 0.171 68.870 68.868 -0.282 0.000 0.984 179 T HN 0.225 nan 8.240 nan 0.000 0.495 180 F N -0.459 119.481 119.950 -0.017 0.000 2.470 180 F HA 0.569 5.096 4.527 0.000 0.000 0.329 180 F C 0.333 176.111 175.800 -0.036 0.000 1.072 180 F CA -2.238 55.745 58.000 -0.028 0.000 0.989 180 F CB 0.108 39.084 39.000 -0.040 0.000 1.193 180 F HN 0.400 nan 8.300 nan 0.000 0.481 181 D N 1.106 121.610 120.400 0.174 0.000 2.450 181 D HA 0.024 4.664 4.640 -0.000 0.000 0.247 181 D C 0.088 176.384 176.300 -0.007 0.000 1.162 181 D CA 0.520 54.570 54.000 0.084 0.000 0.879 181 D CB 0.645 41.467 40.800 0.036 0.000 1.163 181 D HN 0.544 nan 8.370 nan 0.000 0.472 182 D N 2.660 123.033 120.400 -0.046 0.000 2.398 182 D HA 0.056 4.696 4.640 -0.000 0.000 0.210 182 D C -0.291 175.556 176.300 -0.756 0.000 1.094 182 D CA 0.097 53.868 54.000 -0.381 0.000 0.839 182 D CB 0.456 40.982 40.800 -0.456 0.000 0.963 182 D HN 0.271 nan 8.370 nan 0.000 0.506 183 F N -0.326 119.553 119.950 -0.119 0.000 2.563 183 F HA 0.394 4.921 4.527 0.000 0.000 0.316 183 F C 0.270 175.980 175.800 -0.149 0.000 1.076 183 F CA -1.114 56.829 58.000 -0.095 0.000 0.921 183 F CB 1.172 40.173 39.000 0.002 0.000 1.209 183 F HN -0.323 nan 8.300 nan 0.000 0.462 184 F N 0.322 120.387 119.950 0.191 0.000 2.375 184 F HA 0.335 4.862 4.527 -0.000 0.000 0.313 184 F C 1.091 176.974 175.800 0.139 0.000 1.176 184 F CA -0.196 57.877 58.000 0.121 0.000 1.142 184 F CB 0.682 39.728 39.000 0.077 0.000 1.275 184 F HN 0.301 nan 8.300 nan 0.000 0.544 185 T N 3.420 118.172 114.554 0.329 0.000 2.930 185 T HA 0.105 4.455 4.350 -0.000 0.000 0.306 185 T C -2.122 172.702 174.700 0.206 0.000 1.045 185 T CA -0.730 61.495 62.100 0.208 0.000 1.134 185 T CB 0.351 69.317 68.868 0.163 0.000 0.961 185 T HN 0.270 nan 8.240 nan 0.000 0.545 186 P HA 0.151 nan 4.420 nan 0.000 0.244 186 P C 0.871 178.240 177.300 0.116 0.000 1.769 186 P CA -0.219 62.961 63.100 0.132 0.000 1.102 186 P CB -0.110 31.639 31.700 0.082 0.000 1.937 187 V N -0.614 119.393 119.914 0.155 0.000 2.492 187 V HA -0.062 4.058 4.120 -0.000 0.000 0.241 187 V C 1.705 177.837 176.094 0.062 0.000 1.041 187 V CA 0.718 63.081 62.300 0.104 0.000 1.057 187 V CB -1.887 30.007 31.823 0.119 0.000 0.711 187 V HN 0.065 nan 8.190 nan 0.000 0.468 188 Y N 3.521 123.825 120.300 0.007 0.000 2.822 188 Y HA 0.034 4.584 4.550 0.000 0.000 0.318 188 Y C 1.596 177.499 175.900 0.005 0.000 1.184 188 Y CA 0.643 58.742 58.100 -0.002 0.000 1.371 188 Y CB -0.875 37.577 38.460 -0.013 0.000 1.002 188 Y HN 0.546 nan 8.280 nan 0.000 0.529 189 R N 0.000 120.538 120.500 0.064 0.000 2.786 189 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 189 R CA 0.000 56.122 56.100 0.037 0.000 0.921 189 R CB 0.000 30.326 30.300 0.044 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535