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_1 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 0.000 177.575 177.584 -0.014 0.000 1.274 36 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 36 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 37 A N -0.518 122.293 122.820 -0.014 0.000 2.985 37 A HA 0.629 4.948 4.320 -0.001 0.000 0.303 37 A C 0.524 178.099 177.584 -0.014 0.000 1.048 37 A CA 0.624 52.654 52.037 -0.013 0.000 1.016 37 A CB -0.695 18.298 19.000 -0.011 0.000 1.118 37 A HN 2.440 nan 8.150 nan 0.000 0.529 38 G N -0.300 108.491 108.800 -0.016 0.000 5.312 38 G HA2 0.215 4.174 3.960 -0.001 0.000 0.204 38 G HA3 0.215 4.174 3.960 -0.001 0.000 0.204 38 G C 0.163 175.050 174.900 -0.021 0.000 1.097 38 G CA -0.298 44.791 45.100 -0.017 0.000 0.621 38 G HN 0.145 nan 8.290 nan 0.000 0.290 39 Q N 0.559 120.345 119.800 -0.023 0.000 2.547 39 Q HA 0.045 4.384 4.340 -0.001 0.000 0.217 39 Q C 1.596 177.576 176.000 -0.032 0.000 0.978 39 Q CA 0.601 56.387 55.803 -0.028 0.000 0.962 39 Q CB 0.252 28.973 28.738 -0.029 0.000 0.990 39 Q HN 0.496 nan 8.270 nan 0.000 0.538 40 G N 0.455 109.238 108.800 -0.028 0.000 3.814 40 G HA2 0.216 4.175 3.960 -0.001 0.000 0.293 40 G HA3 0.216 4.175 3.960 -0.001 0.000 0.293 40 G C -0.096 174.786 174.900 -0.030 0.000 1.243 40 G CA -0.305 44.777 45.100 -0.030 0.000 1.053 40 G HN 0.021 nan 8.290 nan 0.000 0.562 41 K N 0.102 120.483 120.400 -0.032 0.000 2.427 41 K HA 0.661 4.980 4.320 -0.001 0.000 0.252 41 K C -0.310 176.267 176.600 -0.038 0.000 0.931 41 K CA -0.713 55.556 56.287 -0.030 0.000 0.793 41 K CB 2.649 35.135 32.500 -0.024 0.000 1.211 41 K HN 0.116 nan 8.250 nan 0.000 0.426 42 A N 1.855 124.652 122.820 -0.038 0.000 2.257 42 A HA 0.473 4.792 4.320 -0.001 0.000 0.289 42 A C -0.390 177.172 177.584 -0.037 0.000 1.095 42 A CA -0.543 51.467 52.037 -0.046 0.000 0.836 42 A CB 0.258 19.230 19.000 -0.046 0.000 1.111 42 A HN 0.748 nan 8.150 nan 0.000 0.497 43 I N 0.136 120.683 120.570 -0.039 0.000 2.396 43 I HA 0.338 4.507 4.170 -0.001 0.000 0.289 43 I C 0.283 176.385 176.117 -0.024 0.000 1.056 43 I CA -0.082 61.199 61.300 -0.032 0.000 1.365 43 I CB 0.263 38.242 38.000 -0.035 0.000 1.407 43 I HN 0.580 nan 8.210 nan 0.000 0.509 44 K N 6.414 126.802 120.400 -0.020 0.000 2.218 44 K HA 0.680 5.000 4.320 -0.001 0.000 0.276 44 K C -0.264 176.326 176.600 -0.016 0.000 1.022 44 K CA -0.489 55.791 56.287 -0.012 0.000 0.946 44 K CB 0.915 33.411 32.500 -0.008 0.000 1.000 44 K HN 0.841 nan 8.250 nan 0.000 0.468 45 A N 4.659 127.476 122.820 -0.005 0.000 2.407 45 A HA 0.252 4.571 4.320 -0.001 0.000 0.248 45 A C 0.444 178.023 177.584 -0.009 0.000 1.082 45 A CA -0.636 51.395 52.037 -0.009 0.000 0.785 45 A CB -0.212 18.803 19.000 0.025 0.000 1.020 45 A HN 0.853 nan 8.150 nan 0.000 0.489 46 I N -0.131 120.401 120.570 -0.063 0.000 2.882 46 I HA 0.513 4.682 4.170 -0.001 0.000 0.286 46 I C 0.725 176.887 176.117 0.076 0.000 1.139 46 I CA -0.580 60.689 61.300 -0.051 0.000 1.379 46 I CB 0.630 38.520 38.000 -0.184 0.000 1.410 46 I HN 0.741 nan 8.210 nan 0.000 0.594 47 A N 3.986 126.860 122.820 0.090 0.000 2.584 47 A HA 0.361 4.681 4.320 -0.001 0.000 0.239 47 A C 1.411 179.142 177.584 0.245 0.000 1.043 47 A CA 0.671 52.788 52.037 0.133 0.000 0.756 47 A CB -0.869 18.185 19.000 0.090 0.000 0.963 47 A HN 1.869 nan 8.150 nan 0.000 0.511 48 G N 0.714 109.620 108.800 0.177 0.000 2.217 48 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.246 48 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.246 48 G C 0.038 174.963 174.900 0.042 0.000 0.990 48 G CA 0.719 45.883 45.100 0.107 0.000 0.627 48 G HN 0.894 nan 8.290 nan 0.000 0.522 49 Y N 1.186 121.493 120.300 0.012 0.000 2.568 49 Y HA 0.730 5.279 4.550 -0.001 0.000 0.327 49 Y C 0.797 176.672 175.900 -0.041 0.000 1.163 49 Y CA -0.570 57.525 58.100 -0.008 0.000 1.219 49 Y CB 2.080 40.534 38.460 -0.010 0.000 1.308 49 Y HN 0.571 nan 8.280 nan 0.000 0.503 50 S N 0.023 115.746 115.700 0.038 0.000 2.685 50 S HA 0.791 5.260 4.470 -0.001 0.000 0.282 50 S C -1.419 173.079 174.600 -0.169 0.000 1.159 50 S CA -0.919 57.258 58.200 -0.038 0.000 0.833 50 S CB 1.529 64.716 63.200 -0.022 0.000 1.151 50 S HN 0.464 nan 8.310 nan 0.000 0.485 51 I N 1.701 122.218 120.570 -0.089 0.000 2.389 51 I HA 0.402 4.572 4.170 -0.001 0.000 0.288 51 I C -0.489 175.640 176.117 0.019 0.000 0.999 51 I CA -0.464 60.797 61.300 -0.065 0.000 1.129 51 I CB 2.088 40.091 38.000 0.005 0.000 1.288 51 I HN 0.572 nan 8.210 nan 0.000 0.444 52 S N 6.249 122.005 115.700 0.093 0.000 2.462 52 S HA 0.510 4.979 4.470 -0.001 0.000 0.294 52 S C -0.489 174.288 174.600 0.295 0.000 1.144 52 S CA -0.815 57.562 58.200 0.295 0.000 1.088 52 S CB 1.084 64.613 63.200 0.548 0.000 1.009 52 S HN 0.437 nan 8.310 nan 0.000 0.484 53 K N 1.974 122.553 120.400 0.298 0.000 2.316 53 K HA 0.700 5.019 4.320 -0.001 0.000 0.251 53 K C -1.126 175.697 176.600 0.371 0.000 0.934 53 K CA -0.843 55.565 56.287 0.202 0.000 0.802 53 K CB 2.026 34.627 32.500 0.169 0.000 1.171 53 K HN 0.752 nan 8.250 nan 0.000 0.426 54 W N 0.721 122.065 121.300 0.073 0.000 2.989 54 W HA 0.372 5.032 4.660 -0.001 0.000 0.344 54 W C -1.464 175.032 176.519 -0.038 0.000 1.233 54 W CA -0.780 56.582 57.345 0.027 0.000 1.187 54 W CB 0.535 30.003 29.460 0.012 0.000 1.443 54 W HN 0.659 nan 8.180 nan 0.000 0.573 55 E N 1.573 121.886 120.200 0.188 0.000 2.404 55 E HA 0.890 5.239 4.350 -0.001 0.000 0.264 55 E C -1.354 175.257 176.600 0.018 0.000 0.946 55 E CA -1.586 54.752 56.400 -0.103 0.000 0.806 55 E CB 2.270 31.769 29.700 -0.334 0.000 1.334 55 E HN 0.996 nan 8.360 nan 0.000 0.429 56 A N 0.673 123.420 122.820 -0.122 0.000 2.465 56 A HA 0.471 4.791 4.320 -0.001 0.000 0.292 56 A C -0.983 176.534 177.584 -0.112 0.000 1.041 56 A CA -0.666 51.336 52.037 -0.060 0.000 0.718 56 A CB 1.995 20.984 19.000 -0.017 0.000 1.266 56 A HN 0.383 nan 8.150 nan 0.000 0.403 57 S N 0.972 116.626 115.700 -0.077 0.000 2.562 57 S HA 0.592 5.061 4.470 -0.001 0.000 0.275 57 S C 0.928 175.495 174.600 -0.055 0.000 1.281 57 S CA 0.293 58.449 58.200 -0.074 0.000 1.045 57 S CB 0.451 63.620 63.200 -0.051 0.000 0.962 57 S HN 1.705 nan 8.310 nan 0.000 0.503 58 S N 3.507 119.177 115.700 -0.050 0.000 2.624 58 S HA 0.393 4.863 4.470 -0.001 0.000 0.263 58 S C -0.645 173.941 174.600 -0.024 0.000 1.287 58 S CA -0.601 57.579 58.200 -0.033 0.000 0.990 58 S CB 0.412 63.598 63.200 -0.024 0.000 0.950 58 S HN 0.708 nan 8.310 nan 0.000 0.561 59 D N 0.354 120.743 120.400 -0.018 0.000 2.299 59 D HA 0.547 5.186 4.640 -0.001 0.000 0.243 59 D C 0.153 176.446 176.300 -0.012 0.000 0.982 59 D CA -0.337 53.654 54.000 -0.014 0.000 0.924 59 D CB 1.739 42.532 40.800 -0.012 0.000 1.238 59 D HN 0.870 nan 8.370 nan 0.000 0.484 60 A N 1.170 123.983 122.820 -0.012 0.000 2.586 60 A HA 0.213 4.532 4.320 -0.001 0.000 0.231 60 A C 0.117 177.692 177.584 -0.014 0.000 1.055 60 A CA 0.417 52.446 52.037 -0.013 0.000 0.756 60 A CB 0.041 19.033 19.000 -0.012 0.000 0.988 60 A HN 0.613 nan 8.150 nan 0.000 0.509 61 I N 1.502 122.058 120.570 -0.024 0.000 2.571 61 I HA 0.458 4.628 4.170 -0.001 0.000 0.289 61 I C 0.226 176.312 176.117 -0.051 0.000 1.115 61 I CA -0.332 60.949 61.300 -0.032 0.000 1.045 61 I CB 2.086 40.064 38.000 -0.037 0.000 1.238 61 I HN 0.867 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 0.674 5.024 4.350 -0.001 0.000 0.287 62 T C 0.596 175.242 174.700 -0.091 0.000 1.008 62 T CA -0.332 61.736 62.100 -0.053 0.000 1.067 62 T CB 1.417 70.267 68.868 -0.030 0.000 0.996 62 T HN 0.878 nan 8.240 nan 0.000 0.513 63 A N 2.891 125.658 122.820 -0.088 0.000 2.603 63 A HA 0.245 4.564 4.320 -0.001 0.000 0.235 63 A C 1.335 178.844 177.584 -0.125 0.000 1.035 63 A CA 0.032 51.998 52.037 -0.118 0.000 0.755 63 A CB -0.490 18.469 19.000 -0.069 0.000 0.954 63 A HN 1.004 nan 8.150 nan 0.000 0.511 64 K N -1.523 118.743 120.400 -0.224 0.000 3.495 64 K HA -0.260 4.060 4.320 -0.001 0.000 0.315 64 K C 0.588 177.169 176.600 -0.032 0.000 1.301 64 K CA 1.560 57.782 56.287 -0.108 0.000 0.985 64 K CB -2.802 29.726 32.500 0.047 0.000 1.244 64 K HN 1.611 nan 8.250 nan 0.000 0.433 65 A N 0.867 123.621 122.820 -0.109 0.000 2.296 65 A HA 0.536 4.855 4.320 -0.001 0.000 0.264 65 A C 0.253 177.882 177.584 0.074 0.000 1.097 65 A CA 0.490 52.529 52.037 0.005 0.000 0.811 65 A CB 0.504 19.497 19.000 -0.011 0.000 1.072 65 A HN 0.170 nan 8.150 nan 0.000 0.495 66 T N 2.214 116.867 114.554 0.164 0.000 3.089 66 T HA 0.270 4.619 4.350 -0.001 0.000 0.340 66 T C -0.690 174.149 174.700 0.232 0.000 1.008 66 T CA -0.605 61.660 62.100 0.274 0.000 1.096 66 T CB 0.112 69.210 68.868 0.384 0.000 1.024 66 T HN 0.645 nan 8.240 nan 0.000 0.477 67 N N 1.846 120.646 118.700 0.168 0.000 2.399 67 N HA 0.589 5.328 4.740 -0.001 0.000 0.250 67 N C -0.054 175.518 175.510 0.103 0.000 1.272 67 N CA -0.532 52.582 53.050 0.106 0.000 0.928 67 N CB 0.525 39.043 38.487 0.052 0.000 1.158 67 N HN 0.735 nan 8.380 nan 0.000 0.463 68 A N 1.235 124.055 122.820 0.000 0.000 3.082 68 A HA 0.295 4.614 4.320 -0.001 0.000 0.328 68 A C 0.169 177.626 177.584 -0.211 0.000 1.089 68 A CA -0.728 51.188 52.037 -0.202 0.000 0.802 68 A CB -0.313 18.577 19.000 -0.184 0.000 1.138 68 A HN 0.627 nan 8.150 nan 0.000 0.474 69 M N 0.545 120.040 119.600 -0.175 0.000 2.198 69 M HA 0.601 5.080 4.480 -0.001 0.000 0.315 69 M C 0.141 176.340 176.300 -0.167 0.000 1.134 69 M CA 0.027 55.249 55.300 -0.130 0.000 1.171 69 M CB 0.425 32.974 32.600 -0.085 0.000 1.413 69 M HN 0.510 nan 8.290 nan 0.000 0.467 70 S N 0.531 116.164 115.700 -0.111 0.000 2.607 70 S HA 0.734 5.203 4.470 -0.001 0.000 0.303 70 S C -0.463 174.106 174.600 -0.053 0.000 1.086 70 S CA -0.988 57.149 58.200 -0.104 0.000 0.995 70 S CB 1.390 64.538 63.200 -0.087 0.000 1.084 70 S HN 0.549 nan 8.310 nan 0.000 0.507 71 I N 2.021 122.567 120.570 -0.040 0.000 2.496 71 I HA 0.271 4.440 4.170 -0.001 0.000 0.285 71 I C 0.308 176.435 176.117 0.017 0.000 1.080 71 I CA 0.659 61.984 61.300 0.043 0.000 1.404 71 I CB 0.708 38.735 38.000 0.044 0.000 1.403 71 I HN 0.699 nan 8.210 nan 0.000 0.539 72 T N 7.175 121.746 114.554 0.029 0.000 2.864 72 T HA 0.475 4.824 4.350 -0.001 0.000 0.299 72 T C -0.175 174.306 174.700 -0.366 0.000 1.011 72 T CA -0.632 61.392 62.100 -0.126 0.000 0.975 72 T CB 0.565 69.362 68.868 -0.119 0.000 0.962 72 T HN 0.080 nan 8.240 nan 0.000 0.448 73 L N 4.688 125.677 121.223 -0.391 0.000 2.483 73 L HA 0.299 4.639 4.340 -0.001 0.000 0.275 73 L C -1.928 174.547 176.870 -0.657 0.000 1.220 73 L CA -1.288 53.163 54.840 -0.648 0.000 0.833 73 L CB -0.471 41.356 42.059 -0.386 0.000 1.102 73 L HN 0.377 nan 8.230 nan 0.000 0.490 74 P HA 0.052 nan 4.420 nan 0.000 0.275 74 P C 0.626 177.789 177.300 -0.230 0.000 1.228 74 P CA -0.251 62.582 63.100 -0.445 0.000 0.786 74 P CB 0.438 31.919 31.700 -0.366 0.000 0.927 75 H N 2.730 121.685 119.070 -0.191 0.000 2.325 75 H HA -0.231 4.325 4.556 -0.001 0.000 0.293 75 H C 0.973 176.234 175.328 -0.111 0.000 1.106 75 H CA 2.399 58.367 56.048 -0.132 0.000 1.247 75 H CB -0.048 29.660 29.762 -0.091 0.000 1.359 75 H HN 0.448 nan 8.280 nan 0.000 0.488 76 E N 0.378 120.639 120.200 0.102 0.000 2.273 76 E HA -0.116 4.233 4.350 -0.001 0.000 0.198 76 E C 2.236 178.812 176.600 -0.041 0.000 1.002 76 E CA 0.859 57.296 56.400 0.063 0.000 0.828 76 E CB -0.219 29.512 29.700 0.051 0.000 0.747 76 E HN 0.502 nan 8.360 nan 0.000 0.491 77 L N -0.143 121.009 121.223 -0.117 0.000 2.640 77 L HA 0.165 4.504 4.340 -0.001 0.000 0.230 77 L C 1.305 178.057 176.870 -0.197 0.000 1.123 77 L CA 0.026 54.765 54.840 -0.168 0.000 0.900 77 L CB 0.288 42.224 42.059 -0.205 0.000 1.146 77 L HN -0.015 nan 8.230 nan 0.000 0.484 78 S N -0.389 115.172 115.700 -0.231 0.000 2.522 78 S HA -0.023 4.446 4.470 -0.001 0.000 0.227 78 S C 1.179 175.662 174.600 -0.196 0.000 0.986 78 S CA 0.229 58.279 58.200 -0.249 0.000 0.929 78 S CB -0.137 62.847 63.200 -0.359 0.000 0.769 78 S HN 0.573 nan 8.310 nan 0.000 0.529 79 S N 1.335 116.939 115.700 -0.160 0.000 2.580 79 S HA 0.185 4.655 4.470 -0.001 0.000 0.266 79 S C 0.899 175.439 174.600 -0.099 0.000 1.354 79 S CA -0.415 57.718 58.200 -0.112 0.000 1.008 79 S CB 0.670 63.823 63.200 -0.078 0.000 0.898 79 S HN 0.079 nan 8.310 nan 0.000 0.555 80 E N 0.957 121.110 120.200 -0.077 0.000 2.072 80 E HA -0.053 4.297 4.350 -0.001 0.000 0.191 80 E C 1.880 178.440 176.600 -0.067 0.000 0.985 80 E CA 1.276 57.635 56.400 -0.068 0.000 0.801 80 E CB -0.302 29.367 29.700 -0.052 0.000 0.750 80 E HN 0.758 nan 8.360 nan 0.000 0.452 81 K N 0.628 120.990 120.400 -0.063 0.000 2.074 81 K HA -0.124 4.195 4.320 -0.001 0.000 0.209 81 K C 1.493 178.043 176.600 -0.085 0.000 1.048 81 K CA 1.617 57.865 56.287 -0.064 0.000 0.926 81 K CB -0.144 32.322 32.500 -0.057 0.000 0.713 81 K HN 0.064 nan 8.250 nan 0.000 0.444 82 N N 0.368 119.007 118.700 -0.101 0.000 2.251 82 N HA -0.047 4.693 4.740 -0.001 0.000 0.181 82 N C 1.011 176.437 175.510 -0.139 0.000 1.019 82 N CA 0.845 53.814 53.050 -0.134 0.000 0.862 82 N CB -0.078 38.320 38.487 -0.150 0.000 0.992 82 N HN 0.195 nan 8.380 nan 0.000 0.429 83 K N 1.033 121.361 120.400 -0.121 0.000 2.589 83 K HA -0.086 4.233 4.320 -0.001 0.000 0.195 83 K C 0.373 176.924 176.600 -0.081 0.000 1.042 83 K CA 0.747 56.970 56.287 -0.107 0.000 0.940 83 K CB -0.004 32.439 32.500 -0.095 0.000 0.776 83 K HN 0.375 nan 8.250 nan 0.000 0.487 84 E N 0.087 120.239 120.200 -0.081 0.000 2.603 84 E HA 0.123 4.472 4.350 -0.001 0.000 0.211 84 E C -0.527 176.039 176.600 -0.057 0.000 0.995 84 E CA -0.216 56.150 56.400 -0.057 0.000 0.990 84 E CB 0.531 30.202 29.700 -0.049 0.000 1.036 84 E HN 0.144 nan 8.360 nan 0.000 0.475 85 L N 2.203 123.374 121.223 -0.086 0.000 2.367 85 L HA 0.155 4.495 4.340 -0.001 0.000 0.275 85 L C 0.513 177.370 176.870 -0.022 0.000 1.129 85 L CA 0.014 54.801 54.840 -0.087 0.000 0.839 85 L CB 0.491 42.450 42.059 -0.165 0.000 1.133 85 L HN -0.137 nan 8.230 nan 0.000 0.453 86 K N 2.330 122.735 120.400 0.009 0.000 2.326 86 K HA 0.301 4.620 4.320 -0.001 0.000 0.275 86 K C -0.537 176.195 176.600 0.220 0.000 1.018 86 K CA -0.493 55.852 56.287 0.097 0.000 0.962 86 K CB 1.475 34.039 32.500 0.106 0.000 0.953 86 K HN 0.279 nan 8.250 nan 0.000 0.475 87 V N 1.963 122.019 119.914 0.237 0.000 2.743 87 V HA 0.248 4.367 4.120 -0.001 0.000 0.301 87 V C 1.005 177.275 176.094 0.294 0.000 1.057 87 V CA 0.039 62.515 62.300 0.295 0.000 1.006 87 V CB 1.554 33.516 31.823 0.231 0.000 1.024 87 V HN 1.079 nan 8.190 nan 0.000 0.473 88 G N 3.332 112.279 108.800 0.246 0.000 2.694 88 G HA2 0.301 4.260 3.960 -0.001 0.000 0.212 88 G HA3 0.301 4.260 3.960 -0.001 0.000 0.212 88 G C 0.109 175.063 174.900 0.089 0.000 2.030 88 G CA -0.511 44.629 45.100 0.067 0.000 0.731 88 G HN 0.530 nan 8.290 nan 0.000 0.795 89 R N -0.929 119.605 120.500 0.058 0.000 2.573 89 R HA 0.660 5.000 4.340 -0.001 0.000 0.272 89 R C -1.319 175.081 176.300 0.166 0.000 1.009 89 R CA -0.414 55.746 56.100 0.101 0.000 1.059 89 R CB 2.174 32.499 30.300 0.042 0.000 1.112 89 R HN 0.167 nan 8.270 nan 0.000 0.517 90 V N 2.901 122.961 119.914 0.245 0.000 2.686 90 V HA 0.351 4.471 4.120 -0.001 0.000 0.306 90 V C -1.202 175.070 176.094 0.297 0.000 1.065 90 V CA -0.835 61.619 62.300 0.257 0.000 0.894 90 V CB 1.885 33.907 31.823 0.331 0.000 1.004 90 V HN 0.466 nan 8.190 nan 0.000 0.424 91 L N 5.483 126.824 121.223 0.197 0.000 2.346 91 L HA 0.811 5.150 4.340 -0.001 0.000 0.274 91 L C -1.122 175.881 176.870 0.222 0.000 1.007 91 L CA -0.309 54.658 54.840 0.213 0.000 0.818 91 L CB 1.712 43.870 42.059 0.164 0.000 1.284 91 L HN 0.689 nan 8.230 nan 0.000 0.424 92 L N 5.481 126.867 121.223 0.271 0.000 2.438 92 L HA 0.670 5.009 4.340 -0.001 0.000 0.270 92 L C -1.759 175.298 176.870 0.311 0.000 0.972 92 L CA -0.315 54.654 54.840 0.215 0.000 0.831 92 L CB 1.316 43.507 42.059 0.221 0.000 1.273 92 L HN 0.861 nan 8.230 nan 0.000 0.405 93 W N 4.407 125.758 121.300 0.086 0.000 3.029 93 W HA 0.638 5.297 4.660 -0.001 0.000 0.339 93 W C -2.403 174.204 176.519 0.147 0.000 1.198 93 W CA -1.193 56.206 57.345 0.089 0.000 1.148 93 W CB 1.081 30.565 29.460 0.040 0.000 1.451 93 W HN 0.312 nan 8.180 nan 0.000 0.564 94 L N 1.886 123.314 121.223 0.342 0.000 2.334 94 L HA 0.795 5.134 4.340 -0.001 0.000 0.273 94 L C 0.514 177.560 176.870 0.295 0.000 1.013 94 L CA -0.867 54.084 54.840 0.185 0.000 0.816 94 L CB 1.924 44.075 42.059 0.154 0.000 1.278 94 L HN 0.689 nan 8.230 nan 0.000 0.431 95 G N 3.477 112.380 108.800 0.172 0.000 2.660 95 G HA2 0.653 4.613 3.960 -0.001 0.000 0.305 95 G HA3 0.653 4.613 3.960 -0.001 0.000 0.305 95 G C -0.778 174.195 174.900 0.121 0.000 1.329 95 G CA -0.352 44.881 45.100 0.223 0.000 1.000 95 G HN 0.337 nan 8.290 nan 0.000 0.514 96 L N 2.068 123.362 121.223 0.119 0.000 2.322 96 L HA 0.533 4.872 4.340 -0.001 0.000 0.269 96 L C -0.132 176.777 176.870 0.066 0.000 1.012 96 L CA -1.364 53.522 54.840 0.076 0.000 0.815 96 L CB 1.627 43.729 42.059 0.071 0.000 1.295 96 L HN 0.096 nan 8.230 nan 0.000 0.438 97 L N 2.025 123.275 121.223 0.046 0.000 2.426 97 L HA 0.162 4.501 4.340 -0.001 0.000 0.271 97 L C -1.255 175.638 176.870 0.039 0.000 1.169 97 L CA -1.251 53.612 54.840 0.039 0.000 0.836 97 L CB 0.422 42.497 42.059 0.026 0.000 1.112 97 L HN 0.356 nan 8.230 nan 0.000 0.465 98 P HA -0.165 nan 4.420 nan 0.000 0.216 98 P C 1.667 178.983 177.300 0.026 0.000 1.150 98 P CA 1.547 64.666 63.100 0.033 0.000 0.843 98 P CB 0.290 32.007 31.700 0.029 0.000 0.787 99 S N -1.082 114.631 115.700 0.022 0.000 2.368 99 S HA -0.082 4.387 4.470 -0.001 0.000 0.225 99 S C 1.055 175.664 174.600 0.015 0.000 1.030 99 S CA 0.443 58.653 58.200 0.016 0.000 0.999 99 S CB -1.754 61.454 63.200 0.013 0.000 0.844 99 S HN -0.078 nan 8.310 nan 0.000 0.459 100 V N 3.299 123.223 119.914 0.017 0.000 2.707 100 V HA 0.211 4.330 4.120 -0.001 0.000 0.291 100 V C 0.874 176.976 176.094 0.014 0.000 1.002 100 V CA 0.358 62.666 62.300 0.014 0.000 1.200 100 V CB -1.903 29.932 31.823 0.020 0.000 0.854 100 V HN 0.697 nan 8.190 nan 0.000 0.462 101 A N 4.722 127.546 122.820 0.007 0.000 2.256 101 A HA 0.979 5.298 4.320 -0.001 0.000 0.318 101 A C 0.755 178.341 177.584 0.002 0.000 1.103 101 A CA 0.241 52.282 52.037 0.007 0.000 0.860 101 A CB 1.134 20.136 19.000 0.004 0.000 1.182 101 A HN 2.137 nan 8.150 nan 0.000 0.501 102 G N -0.432 108.372 108.800 0.006 0.000 2.548 102 G HA2 0.070 4.029 3.960 -0.001 0.000 0.208 102 G HA3 0.070 4.029 3.960 -0.001 0.000 0.208 102 G C -0.337 174.576 174.900 0.022 0.000 1.308 102 G CA -0.015 45.087 45.100 0.004 0.000 0.924 102 G HN 1.044 nan 8.290 nan 0.000 0.540 103 R N -0.398 120.121 120.500 0.031 0.000 2.534 103 R HA 0.657 4.996 4.340 -0.001 0.000 0.301 103 R C -0.515 175.840 176.300 0.092 0.000 0.961 103 R CA -0.939 55.204 56.100 0.072 0.000 0.871 103 R CB 0.784 31.147 30.300 0.104 0.000 1.170 103 R HN 0.497 nan 8.270 nan 0.000 0.446 104 I N 3.454 124.088 120.570 0.107 0.000 2.530 104 I HA 0.456 4.625 4.170 -0.001 0.000 0.297 104 I C -0.358 175.873 176.117 0.191 0.000 1.011 104 I CA -0.778 60.603 61.300 0.136 0.000 1.107 104 I CB 1.700 39.760 38.000 0.100 0.000 1.285 104 I HN 0.587 nan 8.210 nan 0.000 0.436 105 K N 3.663 124.224 120.400 0.267 0.000 2.469 105 K HA 0.916 5.235 4.320 -0.001 0.000 0.254 105 K C -1.182 175.709 176.600 0.485 0.000 0.939 105 K CA -0.724 55.742 56.287 0.299 0.000 0.812 105 K CB 3.282 35.843 32.500 0.100 0.000 1.301 105 K HN 0.786 nan 8.250 nan 0.000 0.433 106 A N 0.809 123.928 122.820 0.498 0.000 2.609 106 A HA 0.869 5.188 4.320 -0.001 0.000 0.291 106 A C -1.305 176.429 177.584 0.251 0.000 1.096 106 A CA -0.703 51.569 52.037 0.392 0.000 0.684 106 A CB 1.015 20.155 19.000 0.232 0.000 1.282 106 A HN 1.056 nan 8.150 nan 0.000 0.412 107 C N -1.338 118.020 119.300 0.096 0.000 3.231 107 C HA 0.762 5.221 4.460 -0.001 0.000 0.343 107 C C -1.477 173.564 174.990 0.086 0.000 1.349 107 C CA -0.664 58.420 59.018 0.110 0.000 1.209 107 C CB 0.576 28.278 27.740 -0.062 0.000 1.475 107 C HN 1.116 nan 8.230 nan 0.000 0.460 108 V N 1.781 121.756 119.914 0.102 0.000 2.409 108 V HA 0.899 5.018 4.120 -0.001 0.000 0.291 108 V C 0.536 176.658 176.094 0.046 0.000 1.020 108 V CA 0.808 63.077 62.300 -0.052 0.000 0.848 108 V CB 0.912 32.545 31.823 -0.316 0.000 0.990 108 V HN 1.692 nan 8.190 nan 0.000 0.430 109 A N 3.953 126.852 122.820 0.131 0.000 2.588 109 A HA 0.777 5.096 4.320 -0.001 0.000 0.290 109 A C -0.705 176.990 177.584 0.185 0.000 1.136 109 A CA -0.826 51.310 52.037 0.165 0.000 0.681 109 A CB 1.176 20.223 19.000 0.077 0.000 1.282 109 A HN 0.689 nan 8.150 nan 0.000 0.421 110 E N 0.781 121.067 120.200 0.144 0.000 2.392 110 E HA 0.226 4.575 4.350 -0.001 0.000 0.259 110 E C -0.720 175.976 176.600 0.161 0.000 1.108 110 E CA -0.469 56.001 56.400 0.117 0.000 0.916 110 E CB 0.450 30.201 29.700 0.083 0.000 0.989 110 E HN 0.429 nan 8.360 nan 0.000 0.432 111 K N 1.878 122.360 120.400 0.135 0.000 2.504 111 K HA -0.123 4.196 4.320 -0.001 0.000 0.278 111 K C -0.147 176.537 176.600 0.139 0.000 1.025 111 K CA 0.664 57.054 56.287 0.172 0.000 1.093 111 K CB 0.197 32.752 32.500 0.091 0.000 0.873 111 K HN 0.257 nan 8.250 nan 0.000 0.483 112 Q N 1.536 121.442 119.800 0.176 0.000 2.266 112 Q HA 0.401 4.740 4.340 -0.001 0.000 0.261 112 Q C 0.378 176.406 176.000 0.046 0.000 0.985 112 Q CA -0.037 55.781 55.803 0.025 0.000 0.873 112 Q CB 1.819 30.446 28.738 -0.185 0.000 1.306 112 Q HN 0.651 nan 8.270 nan 0.000 0.447 113 A N 2.467 125.297 122.820 0.017 0.000 1.898 113 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 113 A C 0.393 177.994 177.584 0.028 0.000 1.181 113 A CA 1.197 53.249 52.037 0.025 0.000 0.620 113 A CB 0.051 19.059 19.000 0.013 0.000 0.819 113 A HN 0.565 nan 8.150 nan 0.000 0.442 114 Q N -1.741 118.062 119.800 0.004 0.000 2.339 114 Q HA 0.687 5.027 4.340 -0.001 0.000 0.268 114 Q C 0.577 176.564 176.000 -0.022 0.000 1.027 114 Q CA 0.297 56.107 55.803 0.010 0.000 0.759 114 Q CB 1.455 30.196 28.738 0.006 0.000 1.244 114 Q HN 0.306 nan 8.270 nan 0.000 0.464 115 A N 3.815 126.662 122.820 0.044 0.000 1.869 115 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 115 A C 1.569 179.158 177.584 0.008 0.000 1.203 115 A CA 1.951 54.018 52.037 0.049 0.000 0.638 115 A CB -0.501 18.659 19.000 0.268 0.000 0.831 115 A HN 0.862 nan 8.150 nan 0.000 0.450 116 E N -0.572 119.692 120.200 0.107 0.000 2.136 116 E HA -0.318 4.031 4.350 -0.001 0.000 0.208 116 E C 2.273 178.942 176.600 0.116 0.000 1.035 116 E CA 1.620 58.097 56.400 0.128 0.000 0.838 116 E CB -0.629 29.110 29.700 0.065 0.000 0.748 116 E HN 0.645 nan 8.360 nan 0.000 0.459 117 A N 1.138 123.963 122.820 0.009 0.000 2.076 117 A HA -0.094 4.225 4.320 -0.001 0.000 0.220 117 A C 2.401 179.938 177.584 -0.079 0.000 1.160 117 A CA 1.803 53.826 52.037 -0.024 0.000 0.653 117 A CB -0.477 18.495 19.000 -0.046 0.000 0.801 117 A HN 0.305 nan 8.150 nan 0.000 0.455 118 A N -0.467 122.205 122.820 -0.247 0.000 1.892 118 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 118 A C 1.796 179.220 177.584 -0.267 0.000 1.188 118 A CA 1.697 53.471 52.037 -0.437 0.000 0.631 118 A CB -0.904 17.488 19.000 -1.012 0.000 0.822 118 A HN 0.536 nan 8.150 nan 0.000 0.447 119 F N 0.028 119.915 119.950 -0.104 0.000 2.494 119 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 119 F C 2.503 178.276 175.800 -0.045 0.000 1.106 119 F CA 1.414 59.385 58.000 -0.049 0.000 1.452 119 F CB -0.226 38.731 39.000 -0.072 0.000 1.085 119 F HN 0.345 nan 8.300 nan 0.000 0.569 120 Q N -0.524 119.328 119.800 0.088 0.000 2.402 120 Q HA 0.016 4.356 4.340 -0.001 0.000 0.206 120 Q C 1.942 177.951 176.000 0.016 0.000 0.919 120 Q CA 1.055 56.884 55.803 0.043 0.000 0.923 120 Q CB 0.408 29.158 28.738 0.021 0.000 1.048 120 Q HN 0.496 nan 8.270 nan 0.000 0.515 121 V N -4.345 115.566 119.914 -0.004 0.000 3.612 121 V HA 0.429 4.549 4.120 -0.001 0.000 0.268 121 V C 0.837 176.933 176.094 0.004 0.000 1.365 121 V CA -0.090 62.205 62.300 -0.008 0.000 1.044 121 V CB -0.064 31.747 31.823 -0.021 0.000 0.820 121 V HN 0.050 nan 8.190 nan 0.000 0.444 122 A N 1.089 123.910 122.820 0.002 0.000 2.540 122 A HA 0.421 4.740 4.320 -0.001 0.000 0.239 122 A C 0.873 178.508 177.584 0.085 0.000 1.061 122 A CA 0.128 52.203 52.037 0.064 0.000 0.758 122 A CB -0.068 18.959 19.000 0.044 0.000 0.991 122 A HN 0.551 nan 8.150 nan 0.000 0.502 123 L N 0.895 122.199 121.223 0.134 0.000 2.627 123 L HA 0.294 4.634 4.340 -0.001 0.000 0.233 123 L C 0.895 177.729 176.870 -0.061 0.000 1.144 123 L CA 0.816 55.680 54.840 0.041 0.000 0.892 123 L CB -0.871 41.203 42.059 0.025 0.000 1.039 123 L HN 0.852 nan 8.230 nan 0.000 0.442 124 A N -0.554 122.226 122.820 -0.067 0.000 2.583 124 A HA 0.628 4.948 4.320 -0.001 0.000 0.298 124 A C -1.343 176.194 177.584 -0.079 0.000 1.055 124 A CA -0.433 51.461 52.037 -0.239 0.000 0.714 124 A CB 1.334 19.908 19.000 -0.711 0.000 1.277 124 A HN -0.199 nan 8.150 nan 0.000 0.406 125 V N 0.980 120.887 119.914 -0.012 0.000 2.686 125 V HA 0.733 4.852 4.120 -0.001 0.000 0.306 125 V C 0.469 176.629 176.094 0.111 0.000 1.065 125 V CA -0.207 62.161 62.300 0.112 0.000 0.894 125 V CB 1.769 33.713 31.823 0.202 0.000 1.004 125 V HN 1.788 nan 8.190 nan 0.000 0.424 126 A N 2.873 125.790 122.820 0.161 0.000 2.354 126 A HA 0.632 4.951 4.320 -0.001 0.000 0.281 126 A C -0.380 177.306 177.584 0.170 0.000 1.174 126 A CA -0.015 52.114 52.037 0.154 0.000 0.828 126 A CB 0.230 19.339 19.000 0.181 0.000 1.099 126 A HN 0.795 nan 8.150 nan 0.000 0.516 127 D N 2.113 122.589 120.400 0.127 0.000 2.620 127 D HA 0.224 4.863 4.640 -0.001 0.000 0.252 127 D C 1.173 177.530 176.300 0.095 0.000 1.207 127 D CA 0.218 54.286 54.000 0.114 0.000 0.884 127 D CB 1.636 42.486 40.800 0.083 0.000 1.262 127 D HN 0.415 nan 8.370 nan 0.000 0.552 128 S N 1.798 117.558 115.700 0.101 0.000 2.465 128 S HA -0.190 4.279 4.470 -0.001 0.000 0.241 128 S C 1.594 176.232 174.600 0.063 0.000 1.000 128 S CA 1.370 59.621 58.200 0.085 0.000 0.964 128 S CB -0.268 62.983 63.200 0.085 0.000 0.763 128 S HN 0.379 nan 8.310 nan 0.000 0.512 129 S N 0.363 116.096 115.700 0.056 0.000 2.558 129 S HA 0.232 4.702 4.470 -0.001 0.000 0.217 129 S C 0.649 175.268 174.600 0.032 0.000 0.975 129 S CA -0.471 57.753 58.200 0.040 0.000 0.912 129 S CB -0.107 63.114 63.200 0.035 0.000 0.776 129 S HN 0.285 nan 8.310 nan 0.000 0.526 130 K N 1.441 121.863 120.400 0.035 0.000 2.109 130 K HA 0.353 4.672 4.320 -0.001 0.000 0.243 130 K C 0.941 177.554 176.600 0.021 0.000 1.006 130 K CA -0.627 55.675 56.287 0.025 0.000 0.917 130 K CB 0.410 32.925 32.500 0.025 0.000 1.081 130 K HN 0.010 nan 8.250 nan 0.000 0.468 131 E N 0.409 120.615 120.200 0.011 0.000 2.077 131 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 131 E C 0.202 176.803 176.600 0.002 0.000 0.989 131 E CA 1.053 57.456 56.400 0.004 0.000 0.800 131 E CB 0.154 29.851 29.700 -0.005 0.000 0.746 131 E HN 0.207 nan 8.360 nan 0.000 0.452 132 V N 1.929 121.845 119.914 0.002 0.000 2.334 132 V HA 0.135 4.254 4.120 -0.001 0.000 0.281 132 V C 0.171 176.281 176.094 0.027 0.000 1.016 132 V CA -0.436 61.863 62.300 -0.001 0.000 0.832 132 V CB 1.790 33.602 31.823 -0.018 0.000 0.999 132 V HN -0.191 nan 8.190 nan 0.000 0.439 133 V N 4.991 124.936 119.914 0.052 0.000 2.096 133 V HA 0.697 4.816 4.120 -0.001 0.000 0.259 133 V C 0.614 176.794 176.094 0.143 0.000 1.420 133 V CA 0.338 62.698 62.300 0.099 0.000 1.336 133 V CB -0.248 31.650 31.823 0.124 0.000 1.394 133 V HN 0.990 nan 8.190 nan 0.000 0.494 134 A N 2.558 125.443 122.820 0.107 0.000 2.609 134 A HA 0.971 5.290 4.320 -0.001 0.000 0.291 134 A C -0.766 176.858 177.584 0.067 0.000 1.096 134 A CA -0.228 51.891 52.037 0.137 0.000 0.684 134 A CB 1.866 20.928 19.000 0.103 0.000 1.282 134 A HN 0.982 nan 8.150 nan 0.000 0.412 135 A N 0.645 123.503 122.820 0.064 0.000 2.375 135 A HA 0.657 4.976 4.320 -0.001 0.000 0.291 135 A C -0.728 176.755 177.584 -0.168 0.000 1.160 135 A CA -0.325 51.652 52.037 -0.101 0.000 0.747 135 A CB 0.671 19.630 19.000 -0.069 0.000 1.170 135 A HN 1.521 nan 8.150 nan 0.000 0.458 136 M N 3.452 122.909 119.600 -0.239 0.000 2.047 136 M HA 0.514 4.993 4.480 -0.001 0.000 0.342 136 M C -1.922 174.222 176.300 -0.260 0.000 1.058 136 M CA -0.465 54.750 55.300 -0.142 0.000 0.991 136 M CB -0.225 32.333 32.600 -0.071 0.000 1.474 136 M HN 0.491 nan 8.290 nan 0.000 0.419 137 Y N 4.284 124.610 120.300 0.043 0.000 2.600 137 Y HA 0.237 4.786 4.550 -0.001 0.000 0.351 137 Y C 1.569 177.450 175.900 -0.033 0.000 1.042 137 Y CA -0.071 58.018 58.100 -0.018 0.000 1.333 137 Y CB -0.016 38.452 38.460 0.014 0.000 1.172 137 Y HN 0.721 nan 8.280 nan 0.000 0.517 138 T N 0.622 115.183 114.554 0.011 0.000 2.821 138 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 138 T C 0.848 175.544 174.700 -0.007 0.000 1.046 138 T CA 1.824 63.923 62.100 -0.002 0.000 1.139 138 T CB 0.018 68.866 68.868 -0.034 0.000 0.871 138 T HN 0.645 nan 8.240 nan 0.000 0.454 139 D N -0.788 119.589 120.400 -0.039 0.000 2.490 139 D HA 0.317 4.957 4.640 -0.001 0.000 0.246 139 D C 1.970 178.190 176.300 -0.133 0.000 1.196 139 D CA 0.310 54.277 54.000 -0.054 0.000 0.812 139 D CB 0.169 40.941 40.800 -0.047 0.000 1.191 139 D HN 0.274 nan 8.370 nan 0.000 0.531 140 A N 0.760 123.421 122.820 -0.265 0.000 1.958 140 A HA -0.184 4.135 4.320 -0.001 0.000 0.221 140 A C 1.358 178.479 177.584 -0.772 0.000 1.178 140 A CA 1.452 53.123 52.037 -0.609 0.000 0.642 140 A CB -0.696 17.741 19.000 -0.938 0.000 0.816 140 A HN 0.252 nan 8.150 nan 0.000 0.453 141 F N -1.856 118.121 119.950 0.044 0.000 2.729 141 F HA 0.297 4.824 4.527 -0.001 0.000 0.315 141 F C 0.724 176.552 175.800 0.047 0.000 1.102 141 F CA -0.694 57.322 58.000 0.026 0.000 1.204 141 F CB 0.279 39.281 39.000 0.003 0.000 1.052 141 F HN -0.011 nan 8.300 nan 0.000 0.551 142 R N 1.254 121.828 120.500 0.123 0.000 2.538 142 R HA 0.341 4.680 4.340 -0.001 0.000 0.282 142 R C 1.255 177.619 176.300 0.108 0.000 1.009 142 R CA 1.482 57.647 56.100 0.108 0.000 1.063 142 R CB 0.185 30.512 30.300 0.045 0.000 0.945 142 R HN 0.525 nan 8.270 nan 0.000 0.414 143 G N 2.296 111.173 108.800 0.129 0.000 2.308 143 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.221 143 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.221 143 G C 0.277 175.242 174.900 0.108 0.000 1.032 143 G CA 0.053 45.218 45.100 0.108 0.000 0.623 143 G HN 0.954 nan 8.290 nan 0.000 0.506 144 A N 0.140 123.037 122.820 0.128 0.000 2.307 144 A HA 0.721 5.041 4.320 -0.001 0.000 0.271 144 A C 0.951 178.594 177.584 0.097 0.000 1.188 144 A CA 1.778 53.881 52.037 0.111 0.000 0.810 144 A CB -0.007 19.080 19.000 0.145 0.000 1.123 144 A HN 2.037 nan 8.150 nan 0.000 0.509 145 T N -2.430 112.161 114.554 0.062 0.000 2.901 145 T HA 0.613 4.962 4.350 -0.001 0.000 0.293 145 T C -0.091 174.619 174.700 0.018 0.000 1.084 145 T CA -0.822 61.302 62.100 0.041 0.000 1.008 145 T CB 0.416 69.290 68.868 0.011 0.000 1.170 145 T HN 0.530 nan 8.240 nan 0.000 0.509 146 L N 1.344 122.565 121.223 -0.003 0.000 2.489 146 L HA 0.359 4.698 4.340 -0.001 0.000 0.285 146 L C 2.016 178.861 176.870 -0.043 0.000 1.259 146 L CA 1.140 55.966 54.840 -0.023 0.000 0.828 146 L CB -0.573 41.435 42.059 -0.086 0.000 1.094 146 L HN 1.259 nan 8.230 nan 0.000 0.524 147 G N 0.172 108.940 108.800 -0.054 0.000 2.640 147 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.226 147 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.226 147 G C 0.701 175.572 174.900 -0.048 0.000 1.222 147 G CA 0.454 45.517 45.100 -0.060 0.000 0.729 147 G HN 0.695 nan 8.290 nan 0.000 0.516 148 D N 1.013 121.393 120.400 -0.034 0.000 2.178 148 D HA 0.068 4.707 4.640 -0.001 0.000 0.202 148 D C 2.596 178.860 176.300 -0.061 0.000 0.974 148 D CA 1.031 55.014 54.000 -0.029 0.000 0.841 148 D CB -0.265 40.534 40.800 -0.002 0.000 0.953 148 D HN 0.500 nan 8.370 nan 0.000 0.478 149 L N 0.094 121.270 121.223 -0.077 0.000 2.261 149 L HA -0.123 4.216 4.340 -0.001 0.000 0.216 149 L C 2.025 178.840 176.870 -0.092 0.000 1.114 149 L CA 0.523 55.288 54.840 -0.125 0.000 0.777 149 L CB -0.361 41.660 42.059 -0.064 0.000 0.910 149 L HN 0.134 nan 8.230 nan 0.000 0.440 150 L N -0.299 120.884 121.223 -0.066 0.000 2.291 150 L HA -0.122 4.218 4.340 -0.001 0.000 0.214 150 L C 1.695 178.529 176.870 -0.059 0.000 1.120 150 L CA 0.673 55.476 54.840 -0.061 0.000 0.799 150 L CB -0.361 41.660 42.059 -0.063 0.000 0.925 150 L HN 0.358 nan 8.230 nan 0.000 0.446 151 N N -0.337 118.330 118.700 -0.055 0.000 2.336 151 N HA 0.177 4.917 4.740 -0.001 0.000 0.189 151 N C 0.353 175.839 175.510 -0.041 0.000 1.113 151 N CA 0.323 53.350 53.050 -0.038 0.000 0.858 151 N CB 0.518 38.993 38.487 -0.021 0.000 0.970 151 N HN 0.267 nan 8.380 nan 0.000 0.471 152 L N 0.297 121.472 121.223 -0.080 0.000 2.416 152 L HA 0.375 4.715 4.340 -0.001 0.000 0.263 152 L C 0.377 177.181 176.870 -0.110 0.000 1.065 152 L CA -0.631 54.151 54.840 -0.097 0.000 0.798 152 L CB 0.961 42.888 42.059 -0.222 0.000 1.267 152 L HN -0.108 nan 8.230 nan 0.000 0.467 153 Q N 0.705 120.430 119.800 -0.125 0.000 2.456 153 Q HA 0.542 4.881 4.340 -0.001 0.000 0.284 153 Q C -1.374 174.427 176.000 -0.332 0.000 1.061 153 Q CA -0.701 54.936 55.803 -0.277 0.000 0.799 153 Q CB 3.311 31.765 28.738 -0.472 0.000 1.445 153 Q HN 0.464 nan 8.270 nan 0.000 0.411 154 I N 2.158 122.494 120.570 -0.390 0.000 2.359 154 I HA 0.280 4.449 4.170 -0.001 0.000 0.284 154 I C -1.114 174.792 176.117 -0.352 0.000 1.018 154 I CA -0.572 60.576 61.300 -0.254 0.000 1.173 154 I CB 0.522 38.436 38.000 -0.143 0.000 1.326 154 I HN 0.441 nan 8.210 nan 0.000 0.462 155 Y N 6.498 126.772 120.300 -0.043 0.000 2.313 155 Y HA 0.432 4.982 4.550 -0.001 0.000 0.332 155 Y C -0.166 175.833 175.900 0.166 0.000 1.071 155 Y CA -0.593 57.523 58.100 0.027 0.000 1.169 155 Y CB 1.164 39.572 38.460 -0.086 0.000 1.192 155 Y HN 0.381 nan 8.280 nan 0.000 0.487 156 L N 5.846 127.277 121.223 0.347 0.000 2.372 156 L HA 0.434 4.774 4.340 -0.001 0.000 0.274 156 L C -1.609 175.487 176.870 0.376 0.000 0.988 156 L CA -1.102 53.942 54.840 0.341 0.000 0.833 156 L CB 0.677 42.830 42.059 0.157 0.000 1.236 156 L HN 0.600 nan 8.230 nan 0.000 0.410 157 Y N 4.617 125.062 120.300 0.242 0.000 2.487 157 Y HA 0.864 5.414 4.550 -0.001 0.000 0.337 157 Y C -0.793 175.117 175.900 0.017 0.000 1.076 157 Y CA -0.444 57.694 58.100 0.062 0.000 1.115 157 Y CB 1.898 40.255 38.460 -0.172 0.000 1.235 157 Y HN 0.793 nan 8.280 nan 0.000 0.468 158 A N 2.227 124.528 122.820 -0.865 0.000 2.455 158 A HA 0.430 4.749 4.320 -0.001 0.000 0.300 158 A C 0.107 177.120 177.584 -0.952 0.000 1.040 158 A CA -0.168 51.498 52.037 -0.618 0.000 0.697 158 A CB 0.939 19.776 19.000 -0.273 0.000 1.265 158 A HN 1.034 nan 8.150 nan 0.000 0.407 159 S N 0.972 116.380 115.700 -0.487 0.000 2.489 159 S HA 0.113 4.582 4.470 -0.001 0.000 0.228 159 S C 0.375 174.876 174.600 -0.166 0.000 0.995 159 S CA 0.906 58.956 58.200 -0.251 0.000 0.934 159 S CB -0.170 63.040 63.200 0.017 0.000 0.771 159 S HN 0.735 nan 8.310 nan 0.000 0.522 160 E N 0.052 120.158 120.200 -0.157 0.000 2.433 160 E HA 0.667 5.016 4.350 -0.001 0.000 0.273 160 E C -1.110 175.431 176.600 -0.099 0.000 0.950 160 E CA -1.146 55.196 56.400 -0.097 0.000 0.796 160 E CB 1.839 31.507 29.700 -0.053 0.000 1.330 160 E HN 0.237 nan 8.360 nan 0.000 0.455 161 A N 0.948 123.727 122.820 -0.067 0.000 2.540 161 A HA 0.337 4.656 4.320 -0.001 0.000 0.239 161 A C -0.314 177.242 177.584 -0.047 0.000 1.061 161 A CA 0.035 52.038 52.037 -0.056 0.000 0.758 161 A CB 0.083 19.061 19.000 -0.037 0.000 0.991 161 A HN 0.243 nan 8.150 nan 0.000 0.502 162 V N 5.612 125.499 119.914 -0.045 0.000 2.569 162 V HA 0.321 4.440 4.120 -0.001 0.000 0.301 162 V C -2.316 173.765 176.094 -0.023 0.000 1.044 162 V CA -1.350 60.931 62.300 -0.032 0.000 0.874 162 V CB 1.872 33.674 31.823 -0.035 0.000 1.002 162 V HN 0.826 nan 8.190 nan 0.000 0.424 163 P HA 0.162 nan 4.420 nan 0.000 0.270 163 P C -0.298 176.995 177.300 -0.012 0.000 1.221 163 P CA 0.157 63.250 63.100 -0.012 0.000 0.788 163 P CB 0.494 32.189 31.700 -0.007 0.000 0.904 164 A N 1.892 124.706 122.820 -0.011 0.000 2.332 164 A HA 0.308 4.628 4.320 -0.001 0.000 0.258 164 A C 0.637 178.214 177.584 -0.011 0.000 1.087 164 A CA -0.094 51.936 52.037 -0.012 0.000 0.802 164 A CB -0.161 18.832 19.000 -0.011 0.000 1.042 164 A HN 0.617 nan 8.150 nan 0.000 0.489 165 K N -1.367 119.023 120.400 -0.015 0.000 3.529 165 K HA -0.253 4.067 4.320 -0.001 0.000 0.313 165 K C 1.024 177.616 176.600 -0.013 0.000 1.316 165 K CA 1.533 57.810 56.287 -0.017 0.000 0.988 165 K CB -2.394 30.098 32.500 -0.012 0.000 1.252 165 K HN 1.255 nan 8.250 nan 0.000 0.438 166 A N 0.504 123.319 122.820 -0.009 0.000 2.206 166 A HA 0.245 4.564 4.320 -0.001 0.000 0.211 166 A C 0.700 178.284 177.584 0.001 0.000 1.158 166 A CA 0.842 52.878 52.037 -0.002 0.000 0.761 166 A CB 0.498 19.497 19.000 -0.001 0.000 0.801 166 A HN 0.042 nan 8.150 nan 0.000 0.473 167 V N 0.451 120.358 119.914 -0.012 0.000 2.569 167 V HA 0.331 4.450 4.120 -0.001 0.000 0.301 167 V C -0.934 175.124 176.094 -0.060 0.000 1.044 167 V CA -0.606 61.684 62.300 -0.016 0.000 0.874 167 V CB 1.919 33.740 31.823 -0.003 0.000 1.002 167 V HN 0.002 nan 8.190 nan 0.000 0.424 168 V N 5.595 125.451 119.914 -0.097 0.000 2.398 168 V HA 0.457 4.576 4.120 -0.001 0.000 0.286 168 V C -0.118 175.767 176.094 -0.349 0.000 1.026 168 V CA -0.641 61.518 62.300 -0.234 0.000 0.868 168 V CB 1.932 33.582 31.823 -0.289 0.000 0.982 168 V HN 0.592 nan 8.190 nan 0.000 0.443 169 V N 5.347 125.042 119.914 -0.364 0.000 2.333 169 V HA 0.350 4.469 4.120 -0.001 0.000 0.274 169 V C 0.037 175.791 176.094 -0.567 0.000 1.028 169 V CA -0.624 61.465 62.300 -0.351 0.000 0.851 169 V CB 0.513 32.224 31.823 -0.187 0.000 1.000 169 V HN 0.777 nan 8.190 nan 0.000 0.456 170 H N 4.815 123.515 119.070 -0.618 0.000 2.502 170 H HA 0.511 5.066 4.556 -0.001 0.000 0.327 170 H C -0.726 174.261 175.328 -0.568 0.000 1.099 170 H CA -0.514 55.066 56.048 -0.780 0.000 1.323 170 H CB 2.281 31.029 29.762 -1.689 0.000 1.450 170 H HN 0.365 nan 8.280 nan 0.000 0.502 171 L N 3.056 124.003 121.223 -0.461 0.000 2.381 171 L HA 0.273 4.613 4.340 -0.001 0.000 0.274 171 L C -0.569 175.980 176.870 -0.536 0.000 0.988 171 L CA -0.312 54.206 54.840 -0.537 0.000 0.824 171 L CB 1.714 43.244 42.059 -0.882 0.000 1.263 171 L HN 0.608 nan 8.230 nan 0.000 0.410 172 E N 4.368 124.421 120.200 -0.246 0.000 2.220 172 E HA 0.491 4.841 4.350 -0.001 0.000 0.256 172 E C -1.396 175.163 176.600 -0.069 0.000 0.881 172 E CA -0.625 55.705 56.400 -0.116 0.000 0.766 172 E CB 2.305 32.046 29.700 0.069 0.000 1.187 172 E HN 0.308 nan 8.360 nan 0.000 0.419 173 V N 2.921 122.804 119.914 -0.051 0.000 2.370 173 V HA 0.186 4.306 4.120 -0.001 0.000 0.283 173 V C 0.123 176.280 176.094 0.104 0.000 1.023 173 V CA -0.722 61.627 62.300 0.082 0.000 0.857 173 V CB 1.438 33.377 31.823 0.194 0.000 0.985 173 V HN 0.658 nan 8.190 nan 0.000 0.443 174 E N 5.357 125.615 120.200 0.097 0.000 2.194 174 E HA 0.463 4.812 4.350 -0.001 0.000 0.284 174 E C -0.819 175.907 176.600 0.210 0.000 1.035 174 E CA -0.384 56.052 56.400 0.061 0.000 0.836 174 E CB 0.629 30.356 29.700 0.044 0.000 1.070 174 E HN 0.974 nan 8.360 nan 0.000 0.401 175 H N 0.295 119.556 119.070 0.320 0.000 2.977 175 H HA 0.393 4.948 4.556 -0.001 0.000 0.350 175 H C -1.027 174.351 175.328 0.084 0.000 1.238 175 H CA -1.011 55.215 56.048 0.297 0.000 1.124 175 H CB 0.269 30.120 29.762 0.147 0.000 1.866 175 H HN 0.148 nan 8.280 nan 0.000 0.550 176 V N 1.603 121.476 119.914 -0.067 0.000 2.673 176 V HA 0.028 4.148 4.120 -0.001 0.000 0.303 176 V C 1.072 177.148 176.094 -0.031 0.000 1.046 176 V CA -0.029 61.975 62.300 -0.495 0.000 1.126 176 V CB 0.095 31.644 31.823 -0.456 0.000 0.934 176 V HN 0.709 nan 8.190 nan 0.000 0.487 177 R N 6.775 127.206 120.500 -0.115 0.000 2.458 177 R HA 0.140 4.479 4.340 -0.001 0.000 0.303 177 R C -2.029 174.201 176.300 -0.117 0.000 1.013 177 R CA -1.091 54.988 56.100 -0.036 0.000 1.026 177 R CB 0.455 30.718 30.300 -0.061 0.000 0.948 177 R HN 0.572 nan 8.270 nan 0.000 0.417 178 P HA 0.023 nan 4.420 nan 0.000 0.272 178 P C -0.769 176.260 177.300 -0.453 0.000 1.223 178 P CA -0.213 62.759 63.100 -0.213 0.000 0.784 178 P CB 0.904 32.516 31.700 -0.146 0.000 0.923 179 T N -0.617 113.686 114.554 -0.419 0.000 2.934 179 T HA 0.654 5.004 4.350 -0.001 0.000 0.283 179 T C 0.009 174.391 174.700 -0.531 0.000 1.005 179 T CA -0.483 61.264 62.100 -0.588 0.000 1.041 179 T CB 0.336 69.052 68.868 -0.255 0.000 1.042 179 T HN 0.252 nan 8.240 nan 0.000 0.505 180 F N -1.028 118.916 119.950 -0.011 0.000 2.556 180 F HA 0.580 5.107 4.527 -0.001 0.000 0.327 180 F C 0.207 175.992 175.800 -0.025 0.000 1.059 180 F CA -2.090 55.898 58.000 -0.021 0.000 0.953 180 F CB 0.230 39.210 39.000 -0.033 0.000 1.227 180 F HN 0.396 nan 8.300 nan 0.000 0.478 181 D N 0.918 121.435 120.400 0.196 0.000 2.425 181 D HA 0.069 4.708 4.640 -0.001 0.000 0.247 181 D C -0.092 176.211 176.300 0.005 0.000 1.147 181 D CA 0.508 54.569 54.000 0.101 0.000 0.879 181 D CB 0.843 41.675 40.800 0.053 0.000 1.179 181 D HN 0.530 nan 8.370 nan 0.000 0.456 182 D N 2.432 122.804 120.400 -0.047 0.000 2.433 182 D HA 0.075 4.714 4.640 -0.001 0.000 0.211 182 D C -0.363 175.544 176.300 -0.655 0.000 1.114 182 D CA 0.071 53.849 54.000 -0.370 0.000 0.837 182 D CB 0.462 40.954 40.800 -0.514 0.000 0.984 182 D HN 0.268 nan 8.370 nan 0.000 0.505 183 F N -0.183 119.712 119.950 -0.093 0.000 2.551 183 F HA 0.396 4.923 4.527 -0.001 0.000 0.316 183 F C 0.286 176.030 175.800 -0.094 0.000 1.089 183 F CA -1.126 56.837 58.000 -0.061 0.000 0.915 183 F CB 1.287 40.298 39.000 0.019 0.000 1.186 183 F HN -0.320 nan 8.300 nan 0.000 0.456 184 F N 0.622 120.700 119.950 0.214 0.000 2.403 184 F HA 0.271 4.797 4.527 -0.001 0.000 0.320 184 F C 1.145 177.030 175.800 0.142 0.000 1.176 184 F CA -0.098 57.985 58.000 0.139 0.000 1.206 184 F CB 0.692 39.758 39.000 0.109 0.000 1.235 184 F HN 0.331 nan 8.300 nan 0.000 0.565 185 T N 3.874 118.627 114.554 0.330 0.000 2.940 185 T HA 0.064 4.413 4.350 -0.001 0.000 0.309 185 T C -1.914 172.898 174.700 0.187 0.000 1.056 185 T CA -0.696 61.523 62.100 0.198 0.000 1.137 185 T CB 0.362 69.320 68.868 0.149 0.000 0.976 185 T HN 0.315 nan 8.240 nan 0.000 0.547 186 P HA 0.101 nan 4.420 nan 0.000 0.228 186 P C 1.172 178.510 177.300 0.063 0.000 1.748 186 P CA -0.116 63.038 63.100 0.091 0.000 0.909 186 P CB -0.517 31.206 31.700 0.038 0.000 1.882 187 V N -1.966 118.003 119.914 0.092 0.000 2.255 187 V HA -0.139 3.980 4.120 -0.001 0.000 0.243 187 V C 1.284 177.415 176.094 0.061 0.000 1.038 187 V CA 0.718 63.061 62.300 0.070 0.000 1.008 187 V CB -2.063 29.811 31.823 0.084 0.000 0.645 187 V HN 0.111 nan 8.190 nan 0.000 0.449 188 Y N 5.108 125.407 120.300 -0.002 0.000 2.733 188 Y HA 0.412 4.962 4.550 -0.001 0.000 0.359 188 Y C 0.613 176.514 175.900 0.003 0.000 1.242 188 Y CA -1.069 57.024 58.100 -0.011 0.000 1.715 188 Y CB -0.789 37.651 38.460 -0.034 0.000 1.365 188 Y HN 0.596 nan 8.280 nan 0.000 0.488 189 R N 0.000 120.245 120.500 -0.425 0.000 2.786 189 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 189 R CA 0.000 55.898 56.100 -0.337 0.000 0.921 189 R CB 0.000 30.208 30.300 -0.153 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535