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_F 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 0.000 177.574 177.584 -0.016 0.000 1.274 36 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 36 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 37 A N -1.441 121.367 122.820 -0.019 0.000 2.686 37 A HA 0.777 5.097 4.320 0.000 0.000 0.221 37 A C 1.413 178.986 177.584 -0.020 0.000 2.249 37 A CA 1.476 53.501 52.037 -0.020 0.000 1.005 37 A CB -0.385 18.600 19.000 -0.025 0.000 1.391 37 A HN 2.657 nan 8.150 nan 0.000 0.536 38 G N -2.632 106.155 108.800 -0.023 0.000 2.404 38 G HA2 0.359 4.319 3.960 0.000 0.000 0.253 38 G HA3 0.359 4.319 3.960 0.000 0.000 0.253 38 G C -0.383 174.502 174.900 -0.026 0.000 1.253 38 G CA 0.435 45.522 45.100 -0.022 0.000 0.917 38 G HN 0.227 nan 8.290 nan 0.000 0.480 39 Q N -0.555 119.230 119.800 -0.025 0.000 2.388 39 Q HA 0.305 4.645 4.340 0.000 0.000 0.204 39 Q C 1.882 177.862 176.000 -0.032 0.000 0.946 39 Q CA 1.134 56.920 55.803 -0.028 0.000 0.880 39 Q CB 0.295 29.019 28.738 -0.024 0.000 0.997 39 Q HN 0.780 nan 8.270 nan 0.000 0.552 40 G N 0.710 109.493 108.800 -0.029 0.000 3.949 40 G HA2 0.299 4.259 3.960 0.000 0.000 0.295 40 G HA3 0.299 4.259 3.960 0.000 0.000 0.295 40 G C -0.554 174.328 174.900 -0.030 0.000 1.286 40 G CA -0.276 44.806 45.100 -0.031 0.000 1.171 40 G HN -0.102 nan 8.290 nan 0.000 0.586 41 K N 0.337 120.718 120.400 -0.032 0.000 2.443 41 K HA 0.646 4.966 4.320 0.000 0.000 0.252 41 K C -0.258 176.319 176.600 -0.037 0.000 0.933 41 K CA -0.670 55.599 56.287 -0.030 0.000 0.792 41 K CB 2.653 35.138 32.500 -0.024 0.000 1.185 41 K HN 0.151 nan 8.250 nan 0.000 0.425 42 A N 2.122 124.920 122.820 -0.037 0.000 2.271 42 A HA 0.419 4.739 4.320 0.000 0.000 0.288 42 A C -0.290 177.273 177.584 -0.035 0.000 1.094 42 A CA -0.557 51.454 52.037 -0.044 0.000 0.828 42 A CB 0.237 19.211 19.000 -0.043 0.000 1.091 42 A HN 0.764 nan 8.150 nan 0.000 0.493 43 I N 0.353 120.900 120.570 -0.038 0.000 2.436 43 I HA 0.298 4.468 4.170 0.000 0.000 0.289 43 I C 0.319 176.422 176.117 -0.023 0.000 1.083 43 I CA 0.057 61.339 61.300 -0.031 0.000 1.372 43 I CB 0.068 38.047 38.000 -0.035 0.000 1.408 43 I HN 0.585 nan 8.210 nan 0.000 0.516 44 K N 6.212 126.600 120.400 -0.019 0.000 2.185 44 K HA 0.694 5.014 4.320 0.000 0.000 0.271 44 K C -0.219 176.372 176.600 -0.016 0.000 1.013 44 K CA -0.537 55.742 56.287 -0.012 0.000 0.943 44 K CB 0.967 33.462 32.500 -0.007 0.000 0.998 44 K HN 0.839 nan 8.250 nan 0.000 0.468 45 A N 3.975 126.792 122.820 -0.005 0.000 2.386 45 A HA 0.263 4.583 4.320 0.000 0.000 0.248 45 A C 0.363 177.940 177.584 -0.012 0.000 1.082 45 A CA -0.615 51.416 52.037 -0.010 0.000 0.789 45 A CB -0.174 18.841 19.000 0.025 0.000 1.025 45 A HN 0.830 nan 8.150 nan 0.000 0.490 46 I N -0.253 120.277 120.570 -0.067 0.000 2.638 46 I HA 0.542 4.712 4.170 0.000 0.000 0.286 46 I C 0.689 176.851 176.117 0.074 0.000 1.088 46 I CA -0.612 60.654 61.300 -0.057 0.000 1.397 46 I CB 0.866 38.753 38.000 -0.188 0.000 1.414 46 I HN 0.749 nan 8.210 nan 0.000 0.566 47 A N 4.540 127.411 122.820 0.086 0.000 2.583 47 A HA 0.336 4.656 4.320 0.000 0.000 0.249 47 A C 1.412 179.133 177.584 0.228 0.000 1.035 47 A CA 0.788 52.901 52.037 0.126 0.000 0.777 47 A CB -1.069 17.982 19.000 0.085 0.000 0.942 47 A HN 1.868 nan 8.150 nan 0.000 0.516 48 G N 1.129 110.038 108.800 0.181 0.000 2.232 48 G HA2 -0.221 3.739 3.960 0.000 0.000 0.226 48 G HA3 -0.221 3.739 3.960 0.000 0.000 0.226 48 G C 0.008 174.945 174.900 0.062 0.000 0.996 48 G CA 0.470 45.641 45.100 0.118 0.000 0.626 48 G HN 0.869 nan 8.290 nan 0.000 0.509 49 Y N 1.331 121.635 120.300 0.006 0.000 2.534 49 Y HA 0.735 5.285 4.550 0.000 0.000 0.329 49 Y C 0.814 176.683 175.900 -0.052 0.000 1.154 49 Y CA -0.502 57.587 58.100 -0.019 0.000 1.192 49 Y CB 2.070 40.520 38.460 -0.017 0.000 1.275 49 Y HN 0.547 nan 8.280 nan 0.000 0.491 50 S N 0.062 115.776 115.700 0.023 0.000 2.685 50 S HA 0.788 5.258 4.470 0.000 0.000 0.282 50 S C -1.388 173.108 174.600 -0.174 0.000 1.159 50 S CA -0.933 57.237 58.200 -0.050 0.000 0.833 50 S CB 1.543 64.721 63.200 -0.037 0.000 1.151 50 S HN 0.460 nan 8.310 nan 0.000 0.485 51 I N 1.697 122.216 120.570 -0.086 0.000 2.389 51 I HA 0.398 4.568 4.170 0.000 0.000 0.288 51 I C -0.475 175.660 176.117 0.031 0.000 0.999 51 I CA -0.468 60.799 61.300 -0.056 0.000 1.129 51 I CB 2.046 40.052 38.000 0.010 0.000 1.288 51 I HN 0.561 nan 8.210 nan 0.000 0.444 52 S N 6.316 122.083 115.700 0.112 0.000 2.480 52 S HA 0.501 4.971 4.470 0.000 0.000 0.286 52 S C -0.477 174.287 174.600 0.273 0.000 1.180 52 S CA -0.809 57.575 58.200 0.306 0.000 1.075 52 S CB 1.041 64.587 63.200 0.576 0.000 0.996 52 S HN 0.438 nan 8.310 nan 0.000 0.487 53 K N 2.067 122.633 120.400 0.277 0.000 2.316 53 K HA 0.683 5.003 4.320 0.000 0.000 0.251 53 K C -1.106 175.690 176.600 0.327 0.000 0.934 53 K CA -0.831 55.555 56.287 0.165 0.000 0.802 53 K CB 2.033 34.623 32.500 0.150 0.000 1.171 53 K HN 0.744 nan 8.250 nan 0.000 0.426 54 W N 0.812 122.153 121.300 0.069 0.000 3.005 54 W HA 0.395 5.055 4.660 0.000 0.000 0.343 54 W C -1.484 175.007 176.519 -0.046 0.000 1.243 54 W CA -0.788 56.571 57.345 0.023 0.000 1.186 54 W CB 0.532 29.998 29.460 0.010 0.000 1.453 54 W HN 0.655 nan 8.180 nan 0.000 0.575 55 E N 1.441 121.738 120.200 0.161 0.000 2.431 55 E HA 0.879 5.229 4.350 0.000 0.000 0.268 55 E C -1.417 175.192 176.600 0.015 0.000 0.953 55 E CA -1.583 54.747 56.400 -0.117 0.000 0.810 55 E CB 2.254 31.741 29.700 -0.354 0.000 1.369 55 E HN 0.982 nan 8.360 nan 0.000 0.440 56 A N 0.679 123.428 122.820 -0.118 0.000 2.488 56 A HA 0.490 4.810 4.320 0.000 0.000 0.295 56 A C -0.970 176.549 177.584 -0.108 0.000 1.045 56 A CA -0.670 51.334 52.037 -0.055 0.000 0.703 56 A CB 2.013 21.008 19.000 -0.010 0.000 1.271 56 A HN 0.384 nan 8.150 nan 0.000 0.400 57 S N 0.978 116.633 115.700 -0.075 0.000 2.565 57 S HA 0.578 5.048 4.470 0.000 0.000 0.274 57 S C 0.930 175.498 174.600 -0.053 0.000 1.309 57 S CA 0.288 58.445 58.200 -0.071 0.000 1.043 57 S CB 0.423 63.593 63.200 -0.050 0.000 0.939 57 S HN 1.704 nan 8.310 nan 0.000 0.504 58 S N 3.544 119.216 115.700 -0.047 0.000 2.624 58 S HA 0.385 4.855 4.470 0.000 0.000 0.263 58 S C -0.655 173.931 174.600 -0.023 0.000 1.287 58 S CA -0.587 57.594 58.200 -0.031 0.000 0.990 58 S CB 0.404 63.592 63.200 -0.021 0.000 0.950 58 S HN 0.710 nan 8.310 nan 0.000 0.561 59 D N 0.402 120.791 120.400 -0.017 0.000 2.269 59 D HA 0.549 5.189 4.640 0.000 0.000 0.244 59 D C 0.182 176.475 176.300 -0.012 0.000 0.992 59 D CA -0.317 53.675 54.000 -0.014 0.000 0.894 59 D CB 1.747 42.540 40.800 -0.013 0.000 1.248 59 D HN 0.871 nan 8.370 nan 0.000 0.468 60 A N 1.266 124.079 122.820 -0.011 0.000 2.583 60 A HA 0.209 4.529 4.320 0.000 0.000 0.231 60 A C 0.130 177.706 177.584 -0.014 0.000 1.065 60 A CA 0.415 52.444 52.037 -0.013 0.000 0.760 60 A CB 0.072 19.065 19.000 -0.012 0.000 1.001 60 A HN 0.622 nan 8.150 nan 0.000 0.509 61 I N 1.303 121.859 120.570 -0.023 0.000 2.610 61 I HA 0.447 4.617 4.170 0.000 0.000 0.289 61 I C 0.218 176.305 176.117 -0.050 0.000 1.163 61 I CA -0.333 60.948 61.300 -0.031 0.000 1.044 61 I CB 2.079 40.058 38.000 -0.035 0.000 1.251 61 I HN 0.880 nan 8.210 nan 0.000 0.424 62 T N 4.088 118.615 114.554 -0.046 0.000 2.904 62 T HA 0.667 5.018 4.350 0.000 0.000 0.290 62 T C 0.597 175.243 174.700 -0.090 0.000 1.018 62 T CA -0.338 61.731 62.100 -0.052 0.000 1.075 62 T CB 1.412 70.263 68.868 -0.028 0.000 0.986 62 T HN 0.871 nan 8.240 nan 0.000 0.523 63 A N 2.821 125.589 122.820 -0.087 0.000 2.598 63 A HA 0.250 4.570 4.320 0.000 0.000 0.239 63 A C 1.309 178.818 177.584 -0.125 0.000 1.032 63 A CA -0.004 51.962 52.037 -0.117 0.000 0.760 63 A CB -0.509 18.451 19.000 -0.068 0.000 0.946 63 A HN 0.989 nan 8.150 nan 0.000 0.512 64 K N -1.513 118.749 120.400 -0.229 0.000 3.495 64 K HA -0.251 4.069 4.320 0.000 0.000 0.315 64 K C 0.549 177.131 176.600 -0.031 0.000 1.301 64 K CA 1.526 57.745 56.287 -0.113 0.000 0.985 64 K CB -2.785 29.745 32.500 0.051 0.000 1.244 64 K HN 1.608 nan 8.250 nan 0.000 0.433 65 A N 0.871 123.625 122.820 -0.110 0.000 2.296 65 A HA 0.544 4.864 4.320 0.000 0.000 0.264 65 A C 0.251 177.880 177.584 0.075 0.000 1.097 65 A CA 0.411 52.452 52.037 0.006 0.000 0.811 65 A CB 0.527 19.521 19.000 -0.011 0.000 1.072 65 A HN 0.160 nan 8.150 nan 0.000 0.495 66 T N 2.409 117.064 114.554 0.168 0.000 3.077 66 T HA 0.267 4.617 4.350 0.000 0.000 0.359 66 T C -0.575 174.263 174.700 0.230 0.000 1.108 66 T CA -0.598 61.670 62.100 0.279 0.000 1.170 66 T CB 0.043 69.147 68.868 0.393 0.000 1.045 66 T HN 0.656 nan 8.240 nan 0.000 0.505 67 N N 1.834 120.632 118.700 0.163 0.000 2.326 67 N HA 0.577 5.317 4.740 0.000 0.000 0.239 67 N C 0.003 175.566 175.510 0.088 0.000 1.301 67 N CA -0.535 52.574 53.050 0.099 0.000 0.909 67 N CB 0.437 38.953 38.487 0.048 0.000 1.156 67 N HN 0.727 nan 8.380 nan 0.000 0.462 68 A N 0.896 123.705 122.820 -0.019 0.000 3.127 68 A HA 0.278 4.598 4.320 0.000 0.000 0.319 68 A C 0.136 177.590 177.584 -0.216 0.000 1.104 68 A CA -0.714 51.191 52.037 -0.219 0.000 0.802 68 A CB -0.318 18.540 19.000 -0.236 0.000 1.193 68 A HN 0.615 nan 8.150 nan 0.000 0.479 69 M N 0.516 120.013 119.600 -0.172 0.000 2.198 69 M HA 0.594 5.074 4.480 0.000 0.000 0.315 69 M C 0.157 176.358 176.300 -0.164 0.000 1.134 69 M CA 0.103 55.326 55.300 -0.128 0.000 1.171 69 M CB 0.403 32.953 32.600 -0.084 0.000 1.413 69 M HN 0.543 nan 8.290 nan 0.000 0.467 70 S N 0.624 116.257 115.700 -0.111 0.000 2.607 70 S HA 0.726 5.196 4.470 0.000 0.000 0.303 70 S C -0.445 174.122 174.600 -0.055 0.000 1.086 70 S CA -0.996 57.141 58.200 -0.105 0.000 0.995 70 S CB 1.370 64.515 63.200 -0.091 0.000 1.084 70 S HN 0.553 nan 8.310 nan 0.000 0.507 71 I N 2.048 122.592 120.570 -0.043 0.000 2.588 71 I HA 0.258 4.428 4.170 0.000 0.000 0.283 71 I C 0.379 176.498 176.117 0.003 0.000 1.119 71 I CA 0.739 62.061 61.300 0.037 0.000 1.419 71 I CB 0.608 38.633 38.000 0.041 0.000 1.394 71 I HN 0.710 nan 8.210 nan 0.000 0.562 72 T N 7.117 121.674 114.554 0.006 0.000 2.906 72 T HA 0.470 4.820 4.350 0.000 0.000 0.302 72 T C -0.219 174.231 174.700 -0.417 0.000 1.002 72 T CA -0.634 61.373 62.100 -0.154 0.000 0.988 72 T CB 0.547 69.332 68.868 -0.138 0.000 0.972 72 T HN 0.083 nan 8.240 nan 0.000 0.447 73 L N 4.662 125.625 121.223 -0.433 0.000 2.483 73 L HA 0.296 4.636 4.340 0.000 0.000 0.276 73 L C -1.914 174.549 176.870 -0.678 0.000 1.213 73 L CA -1.246 53.177 54.840 -0.695 0.000 0.843 73 L CB -0.489 41.320 42.059 -0.417 0.000 1.107 73 L HN 0.371 nan 8.230 nan 0.000 0.487 74 P HA 0.034 nan 4.420 nan 0.000 0.271 74 P C 0.657 177.815 177.300 -0.236 0.000 1.218 74 P CA -0.230 62.605 63.100 -0.441 0.000 0.780 74 P CB 0.417 31.915 31.700 -0.337 0.000 0.901 75 H N 2.630 121.586 119.070 -0.189 0.000 2.292 75 H HA -0.224 4.332 4.556 0.000 0.000 0.292 75 H C 0.992 176.253 175.328 -0.111 0.000 1.100 75 H CA 2.387 58.356 56.048 -0.132 0.000 1.238 75 H CB -0.062 29.646 29.762 -0.090 0.000 1.355 75 H HN 0.444 nan 8.280 nan 0.000 0.484 76 E N 0.414 120.670 120.200 0.093 0.000 2.273 76 E HA -0.114 4.236 4.350 0.000 0.000 0.198 76 E C 2.154 178.724 176.600 -0.050 0.000 1.002 76 E CA 0.782 57.215 56.400 0.055 0.000 0.828 76 E CB -0.221 29.512 29.700 0.054 0.000 0.747 76 E HN 0.503 nan 8.360 nan 0.000 0.491 77 L N -0.204 120.943 121.223 -0.127 0.000 2.640 77 L HA 0.179 4.519 4.340 0.000 0.000 0.230 77 L C 1.310 178.056 176.870 -0.207 0.000 1.123 77 L CA 0.005 54.739 54.840 -0.176 0.000 0.900 77 L CB 0.313 42.245 42.059 -0.212 0.000 1.146 77 L HN -0.015 nan 8.230 nan 0.000 0.484 78 S N -0.351 115.202 115.700 -0.245 0.000 2.522 78 S HA -0.030 4.441 4.470 0.000 0.000 0.227 78 S C 1.196 175.673 174.600 -0.204 0.000 0.986 78 S CA 0.280 58.323 58.200 -0.261 0.000 0.929 78 S CB -0.115 62.859 63.200 -0.377 0.000 0.769 78 S HN 0.580 nan 8.310 nan 0.000 0.529 79 S N 1.384 116.982 115.700 -0.169 0.000 2.580 79 S HA 0.163 4.633 4.470 0.000 0.000 0.266 79 S C 0.888 175.426 174.600 -0.105 0.000 1.354 79 S CA -0.390 57.739 58.200 -0.119 0.000 1.008 79 S CB 0.639 63.789 63.200 -0.084 0.000 0.898 79 S HN 0.091 nan 8.310 nan 0.000 0.555 80 E N 0.972 121.123 120.200 -0.082 0.000 2.072 80 E HA -0.050 4.300 4.350 0.000 0.000 0.191 80 E C 1.881 178.439 176.600 -0.069 0.000 0.985 80 E CA 1.264 57.622 56.400 -0.071 0.000 0.801 80 E CB -0.291 29.376 29.700 -0.055 0.000 0.750 80 E HN 0.761 nan 8.360 nan 0.000 0.452 81 K N 0.607 120.968 120.400 -0.065 0.000 2.103 81 K HA -0.118 4.202 4.320 0.000 0.000 0.207 81 K C 1.463 178.013 176.600 -0.084 0.000 1.048 81 K CA 1.591 57.839 56.287 -0.065 0.000 0.930 81 K CB -0.118 32.348 32.500 -0.057 0.000 0.716 81 K HN 0.065 nan 8.250 nan 0.000 0.444 82 N N 0.334 118.973 118.700 -0.101 0.000 2.251 82 N HA -0.043 4.697 4.740 0.000 0.000 0.181 82 N C 1.003 176.430 175.510 -0.139 0.000 1.019 82 N CA 0.815 53.785 53.050 -0.133 0.000 0.862 82 N CB -0.061 38.336 38.487 -0.150 0.000 0.992 82 N HN 0.192 nan 8.380 nan 0.000 0.429 83 K N 1.024 121.350 120.400 -0.123 0.000 2.589 83 K HA -0.083 4.237 4.320 0.000 0.000 0.195 83 K C 0.398 176.948 176.600 -0.083 0.000 1.042 83 K CA 0.758 56.980 56.287 -0.110 0.000 0.940 83 K CB 0.008 32.449 32.500 -0.099 0.000 0.776 83 K HN 0.373 nan 8.250 nan 0.000 0.487 84 E N 0.066 120.218 120.200 -0.080 0.000 2.583 84 E HA 0.122 4.472 4.350 0.000 0.000 0.213 84 E C -0.513 176.054 176.600 -0.054 0.000 0.989 84 E CA -0.218 56.148 56.400 -0.056 0.000 0.991 84 E CB 0.532 30.203 29.700 -0.048 0.000 1.040 84 E HN 0.144 nan 8.360 nan 0.000 0.481 85 L N 2.259 123.433 121.223 -0.082 0.000 2.410 85 L HA 0.141 4.481 4.340 0.000 0.000 0.273 85 L C 0.512 177.373 176.870 -0.016 0.000 1.152 85 L CA 0.051 54.843 54.840 -0.079 0.000 0.855 85 L CB 0.455 42.425 42.059 -0.148 0.000 1.129 85 L HN -0.137 nan 8.230 nan 0.000 0.463 86 K N 2.463 122.871 120.400 0.015 0.000 2.350 86 K HA 0.277 4.597 4.320 0.000 0.000 0.279 86 K C -0.514 176.228 176.600 0.237 0.000 1.027 86 K CA -0.480 55.870 56.287 0.105 0.000 0.969 86 K CB 1.436 34.004 32.500 0.113 0.000 0.954 86 K HN 0.283 nan 8.250 nan 0.000 0.474 87 V N 2.183 122.244 119.914 0.245 0.000 2.785 87 V HA 0.205 4.325 4.120 0.000 0.000 0.300 87 V C 1.057 177.331 176.094 0.300 0.000 1.062 87 V CA 0.107 62.589 62.300 0.303 0.000 1.029 87 V CB 1.519 33.486 31.823 0.239 0.000 1.024 87 V HN 1.075 nan 8.190 nan 0.000 0.477 88 G N 3.552 112.500 108.800 0.247 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 0.113 175.064 174.900 0.085 0.000 2.030 88 G CA -0.528 44.606 45.100 0.057 0.000 0.731 88 G HN 0.539 nan 8.290 nan 0.000 0.795 89 R N -0.973 119.560 120.500 0.055 0.000 2.573 89 R HA 0.656 4.996 4.340 0.000 0.000 0.272 89 R C -1.321 175.080 176.300 0.169 0.000 1.009 89 R CA -0.431 55.728 56.100 0.098 0.000 1.059 89 R CB 2.177 32.500 30.300 0.038 0.000 1.112 89 R HN 0.168 nan 8.270 nan 0.000 0.517 90 V N 2.856 122.920 119.914 0.250 0.000 2.638 90 V HA 0.345 4.465 4.120 0.000 0.000 0.306 90 V C -1.198 175.083 176.094 0.311 0.000 1.052 90 V CA -0.838 61.630 62.300 0.279 0.000 0.885 90 V CB 1.873 33.928 31.823 0.388 0.000 0.999 90 V HN 0.459 nan 8.190 nan 0.000 0.424 91 L N 5.525 126.873 121.223 0.208 0.000 2.346 91 L HA 0.800 5.140 4.340 0.000 0.000 0.274 91 L C -1.090 175.918 176.870 0.230 0.000 1.007 91 L CA -0.297 54.672 54.840 0.216 0.000 0.818 91 L CB 1.672 43.833 42.059 0.169 0.000 1.284 91 L HN 0.689 nan 8.230 nan 0.000 0.424 92 L N 5.640 127.030 121.223 0.277 0.000 2.438 92 L HA 0.669 5.009 4.340 0.000 0.000 0.270 92 L C -1.762 175.299 176.870 0.318 0.000 0.972 92 L CA -0.315 54.661 54.840 0.226 0.000 0.831 92 L CB 1.290 43.496 42.059 0.245 0.000 1.273 92 L HN 0.857 nan 8.230 nan 0.000 0.405 93 W N 4.524 125.879 121.300 0.090 0.000 3.031 93 W HA 0.622 5.282 4.660 0.000 0.000 0.337 93 W C -2.417 174.194 176.519 0.152 0.000 1.187 93 W CA -1.178 56.222 57.345 0.092 0.000 1.166 93 W CB 1.061 30.546 29.460 0.041 0.000 1.437 93 W HN 0.306 nan 8.180 nan 0.000 0.551 94 L N 2.049 123.494 121.223 0.371 0.000 2.331 94 L HA 0.783 5.123 4.340 0.000 0.000 0.275 94 L C 0.577 177.644 176.870 0.328 0.000 1.022 94 L CA -0.854 54.114 54.840 0.213 0.000 0.812 94 L CB 1.827 43.987 42.059 0.168 0.000 1.257 94 L HN 0.685 nan 8.230 nan 0.000 0.435 95 G N 3.509 112.429 108.800 0.201 0.000 2.533 95 G HA2 0.652 4.612 3.960 0.000 0.000 0.310 95 G HA3 0.652 4.612 3.960 0.000 0.000 0.310 95 G C -0.750 174.230 174.900 0.134 0.000 1.266 95 G CA -0.363 44.885 45.100 0.247 0.000 0.967 95 G HN 0.340 nan 8.290 nan 0.000 0.493 96 L N 2.177 123.477 121.223 0.128 0.000 2.322 96 L HA 0.521 4.861 4.340 0.000 0.000 0.269 96 L C -0.110 176.802 176.870 0.070 0.000 1.012 96 L CA -1.363 53.526 54.840 0.082 0.000 0.815 96 L CB 1.692 43.796 42.059 0.075 0.000 1.295 96 L HN 0.097 nan 8.230 nan 0.000 0.438 97 L N 2.084 123.336 121.223 0.049 0.000 2.426 97 L HA 0.142 4.482 4.340 0.000 0.000 0.271 97 L C -1.251 175.643 176.870 0.040 0.000 1.169 97 L CA -1.149 53.716 54.840 0.041 0.000 0.836 97 L CB 0.362 42.438 42.059 0.028 0.000 1.112 97 L HN 0.362 nan 8.230 nan 0.000 0.465 98 P HA -0.160 nan 4.420 nan 0.000 0.216 98 P C 1.672 178.988 177.300 0.027 0.000 1.150 98 P CA 1.513 64.633 63.100 0.033 0.000 0.843 98 P CB 0.285 32.003 31.700 0.029 0.000 0.787 99 S N -1.047 114.667 115.700 0.022 0.000 2.368 99 S HA -0.088 4.382 4.470 0.000 0.000 0.225 99 S C 1.071 175.680 174.600 0.015 0.000 1.030 99 S CA 0.481 58.691 58.200 0.017 0.000 0.999 99 S CB -1.774 61.434 63.200 0.014 0.000 0.844 99 S HN -0.076 nan 8.310 nan 0.000 0.459 100 V N 3.328 123.252 119.914 0.018 0.000 2.725 100 V HA 0.203 4.323 4.120 0.000 0.000 0.283 100 V C 0.906 177.008 176.094 0.015 0.000 0.977 100 V CA 0.331 62.639 62.300 0.015 0.000 1.184 100 V CB -1.965 29.871 31.823 0.022 0.000 0.863 100 V HN 0.688 nan 8.190 nan 0.000 0.459 101 A N 4.767 127.591 122.820 0.007 0.000 2.256 101 A HA 0.961 5.281 4.320 0.000 0.000 0.318 101 A C 0.800 178.385 177.584 0.002 0.000 1.103 101 A CA 0.254 52.295 52.037 0.007 0.000 0.860 101 A CB 0.942 19.944 19.000 0.004 0.000 1.182 101 A HN 2.141 nan 8.150 nan 0.000 0.501 102 G N -0.530 108.274 108.800 0.005 0.000 2.627 102 G HA2 0.033 3.993 3.960 0.000 0.000 0.214 102 G HA3 0.033 3.993 3.960 0.000 0.000 0.214 102 G C -0.272 174.640 174.900 0.020 0.000 1.331 102 G CA 0.031 45.133 45.100 0.003 0.000 0.891 102 G HN 1.053 nan 8.290 nan 0.000 0.539 103 R N -0.391 120.127 120.500 0.030 0.000 2.494 103 R HA 0.647 4.987 4.340 0.000 0.000 0.305 103 R C -0.387 175.967 176.300 0.089 0.000 0.959 103 R CA -0.950 55.192 56.100 0.070 0.000 0.864 103 R CB 0.680 31.041 30.300 0.102 0.000 1.159 103 R HN 0.484 nan 8.270 nan 0.000 0.446 104 I N 3.558 124.190 120.570 0.103 0.000 2.493 104 I HA 0.446 4.616 4.170 0.000 0.000 0.298 104 I C -0.299 175.928 176.117 0.184 0.000 0.998 104 I CA -0.750 60.629 61.300 0.131 0.000 1.137 104 I CB 1.660 39.720 38.000 0.099 0.000 1.310 104 I HN 0.590 nan 8.210 nan 0.000 0.445 105 K N 3.665 124.218 120.400 0.255 0.000 2.469 105 K HA 0.914 5.234 4.320 0.000 0.000 0.254 105 K C -1.169 175.709 176.600 0.463 0.000 0.939 105 K CA -0.724 55.728 56.287 0.276 0.000 0.812 105 K CB 3.263 35.791 32.500 0.047 0.000 1.301 105 K HN 0.782 nan 8.250 nan 0.000 0.433 106 A N 0.794 123.916 122.820 0.503 0.000 2.594 106 A HA 0.873 5.194 4.320 0.000 0.000 0.291 106 A C -1.304 176.457 177.584 0.296 0.000 1.105 106 A CA -0.702 51.585 52.037 0.416 0.000 0.694 106 A CB 1.031 20.178 19.000 0.245 0.000 1.291 106 A HN 1.050 nan 8.150 nan 0.000 0.410 107 C N -1.364 118.016 119.300 0.134 0.000 3.231 107 C HA 0.756 5.216 4.460 0.000 0.000 0.343 107 C C -1.456 173.591 174.990 0.094 0.000 1.349 107 C CA -0.675 58.422 59.018 0.131 0.000 1.209 107 C CB 0.555 28.257 27.740 -0.064 0.000 1.475 107 C HN 1.098 nan 8.230 nan 0.000 0.460 108 V N 1.732 121.698 119.914 0.086 0.000 2.448 108 V HA 0.916 5.036 4.120 0.000 0.000 0.295 108 V C 0.525 176.631 176.094 0.019 0.000 1.025 108 V CA 0.802 63.060 62.300 -0.071 0.000 0.859 108 V CB 0.976 32.599 31.823 -0.333 0.000 0.988 108 V HN 1.725 nan 8.190 nan 0.000 0.431 109 A N 3.886 126.772 122.820 0.110 0.000 2.581 109 A HA 0.759 5.079 4.320 0.000 0.000 0.290 109 A C -0.752 176.931 177.584 0.165 0.000 1.119 109 A CA -0.827 51.298 52.037 0.147 0.000 0.670 109 A CB 1.148 20.183 19.000 0.059 0.000 1.280 109 A HN 0.693 nan 8.150 nan 0.000 0.425 110 E N 0.823 121.101 120.200 0.129 0.000 2.392 110 E HA 0.227 4.577 4.350 0.000 0.000 0.259 110 E C -0.712 175.979 176.600 0.151 0.000 1.108 110 E CA -0.456 56.006 56.400 0.103 0.000 0.916 110 E CB 0.445 30.190 29.700 0.075 0.000 0.989 110 E HN 0.430 nan 8.360 nan 0.000 0.432 111 K N 1.895 122.369 120.400 0.123 0.000 2.504 111 K HA -0.125 4.195 4.320 0.000 0.000 0.278 111 K C -0.148 176.535 176.600 0.139 0.000 1.025 111 K CA 0.666 57.050 56.287 0.162 0.000 1.093 111 K CB 0.184 32.733 32.500 0.082 0.000 0.873 111 K HN 0.258 nan 8.250 nan 0.000 0.483 112 Q N 1.527 121.439 119.800 0.188 0.000 2.266 112 Q HA 0.388 4.728 4.340 0.000 0.000 0.261 112 Q C 0.387 176.421 176.000 0.056 0.000 0.985 112 Q CA -0.042 55.785 55.803 0.039 0.000 0.873 112 Q CB 1.825 30.463 28.738 -0.166 0.000 1.306 112 Q HN 0.656 nan 8.270 nan 0.000 0.447 113 A N 2.655 125.489 122.820 0.022 0.000 1.898 113 A HA -0.079 4.241 4.320 0.000 0.000 0.216 113 A C 0.403 178.007 177.584 0.033 0.000 1.181 113 A CA 1.225 53.279 52.037 0.028 0.000 0.620 113 A CB 0.064 19.073 19.000 0.015 0.000 0.819 113 A HN 0.568 nan 8.150 nan 0.000 0.442 114 Q N -1.880 117.927 119.800 0.011 0.000 2.339 114 Q HA 0.689 5.030 4.340 0.000 0.000 0.268 114 Q C 0.562 176.555 176.000 -0.011 0.000 1.027 114 Q CA 0.301 56.115 55.803 0.018 0.000 0.759 114 Q CB 1.501 30.245 28.738 0.010 0.000 1.244 114 Q HN 0.287 nan 8.270 nan 0.000 0.464 115 A N 3.809 126.669 122.820 0.065 0.000 1.869 115 A HA -0.256 4.064 4.320 0.000 0.000 0.218 115 A C 1.561 179.157 177.584 0.021 0.000 1.203 115 A CA 1.901 53.990 52.037 0.088 0.000 0.638 115 A CB -0.463 18.718 19.000 0.302 0.000 0.831 115 A HN 0.857 nan 8.150 nan 0.000 0.450 116 E N -0.505 119.765 120.200 0.117 0.000 2.136 116 E HA -0.308 4.042 4.350 0.000 0.000 0.208 116 E C 2.292 178.962 176.600 0.116 0.000 1.035 116 E CA 1.591 58.075 56.400 0.140 0.000 0.838 116 E CB -0.615 29.130 29.700 0.075 0.000 0.748 116 E HN 0.635 nan 8.360 nan 0.000 0.459 117 A N 1.198 124.021 122.820 0.004 0.000 2.076 117 A HA -0.103 4.217 4.320 0.000 0.000 0.220 117 A C 2.409 179.933 177.584 -0.101 0.000 1.160 117 A CA 1.832 53.850 52.037 -0.032 0.000 0.653 117 A CB -0.496 18.474 19.000 -0.050 0.000 0.801 117 A HN 0.303 nan 8.150 nan 0.000 0.455 118 A N -0.478 122.166 122.820 -0.294 0.000 1.903 118 A HA -0.161 4.159 4.320 0.000 0.000 0.219 118 A C 1.798 179.190 177.584 -0.320 0.000 1.191 118 A CA 1.727 53.464 52.037 -0.501 0.000 0.638 118 A CB -0.926 17.391 19.000 -1.139 0.000 0.823 118 A HN 0.543 nan 8.150 nan 0.000 0.451 119 F N -0.021 119.860 119.950 -0.116 0.000 2.583 119 F HA -0.109 4.418 4.527 0.000 0.000 0.297 119 F C 2.481 178.252 175.800 -0.048 0.000 1.131 119 F CA 1.391 59.359 58.000 -0.053 0.000 1.467 119 F CB -0.198 38.758 39.000 -0.075 0.000 1.097 119 F HN 0.348 nan 8.300 nan 0.000 0.586 120 Q N -0.542 119.301 119.800 0.073 0.000 2.408 120 Q HA 0.034 4.374 4.340 0.000 0.000 0.205 120 Q C 1.811 177.818 176.000 0.011 0.000 0.919 120 Q CA 0.936 56.762 55.803 0.038 0.000 0.932 120 Q CB 0.490 29.238 28.738 0.017 0.000 1.058 120 Q HN 0.487 nan 8.270 nan 0.000 0.517 121 V N -4.615 115.293 119.914 -0.011 0.000 3.548 121 V HA 0.452 4.572 4.120 0.000 0.000 0.279 121 V C 0.733 176.828 176.094 0.002 0.000 1.446 121 V CA -0.158 62.135 62.300 -0.011 0.000 1.023 121 V CB 0.090 31.898 31.823 -0.025 0.000 0.820 121 V HN 0.045 nan 8.190 nan 0.000 0.438 122 A N 1.058 123.878 122.820 -0.000 0.000 2.511 122 A HA 0.517 4.837 4.320 0.000 0.000 0.242 122 A C 0.826 178.467 177.584 0.095 0.000 1.069 122 A CA -0.010 52.066 52.037 0.066 0.000 0.763 122 A CB 0.061 19.087 19.000 0.044 0.000 1.001 122 A HN 0.529 nan 8.150 nan 0.000 0.498 123 L N 0.940 122.254 121.223 0.151 0.000 2.627 123 L HA 0.306 4.646 4.340 0.000 0.000 0.233 123 L C 0.866 177.708 176.870 -0.046 0.000 1.144 123 L CA 0.798 55.671 54.840 0.055 0.000 0.892 123 L CB -0.848 41.232 42.059 0.035 0.000 1.039 123 L HN 0.846 nan 8.230 nan 0.000 0.442 124 A N -0.550 122.248 122.820 -0.036 0.000 2.583 124 A HA 0.628 4.948 4.320 0.000 0.000 0.298 124 A C -1.346 176.211 177.584 -0.045 0.000 1.055 124 A CA -0.437 51.468 52.037 -0.219 0.000 0.714 124 A CB 1.315 19.884 19.000 -0.718 0.000 1.277 124 A HN -0.199 nan 8.150 nan 0.000 0.406 125 V N 0.959 120.877 119.914 0.008 0.000 2.686 125 V HA 0.731 4.851 4.120 0.000 0.000 0.306 125 V C 0.482 176.650 176.094 0.123 0.000 1.065 125 V CA -0.212 62.168 62.300 0.134 0.000 0.894 125 V CB 1.769 33.722 31.823 0.217 0.000 1.004 125 V HN 1.803 nan 8.190 nan 0.000 0.424 126 A N 2.895 125.821 122.820 0.175 0.000 2.354 126 A HA 0.619 4.940 4.320 0.000 0.000 0.281 126 A C -0.361 177.327 177.584 0.174 0.000 1.174 126 A CA 0.022 52.157 52.037 0.163 0.000 0.828 126 A CB 0.179 19.295 19.000 0.193 0.000 1.099 126 A HN 0.797 nan 8.150 nan 0.000 0.516 127 D N 2.067 122.544 120.400 0.129 0.000 2.620 127 D HA 0.233 4.873 4.640 0.000 0.000 0.252 127 D C 1.162 177.518 176.300 0.095 0.000 1.207 127 D CA 0.218 54.285 54.000 0.113 0.000 0.884 127 D CB 1.728 42.577 40.800 0.081 0.000 1.262 127 D HN 0.407 nan 8.370 nan 0.000 0.552 128 S N 1.796 117.556 115.700 0.100 0.000 2.469 128 S HA -0.181 4.289 4.470 0.000 0.000 0.238 128 S C 1.607 176.244 174.600 0.062 0.000 0.998 128 S CA 1.351 59.602 58.200 0.085 0.000 0.957 128 S CB -0.263 62.988 63.200 0.085 0.000 0.764 128 S HN 0.380 nan 8.310 nan 0.000 0.514 129 S N 0.428 116.160 115.700 0.055 0.000 2.558 129 S HA 0.224 4.694 4.470 0.000 0.000 0.217 129 S C 0.639 175.257 174.600 0.030 0.000 0.975 129 S CA -0.431 57.793 58.200 0.039 0.000 0.912 129 S CB -0.139 63.081 63.200 0.034 0.000 0.776 129 S HN 0.276 nan 8.310 nan 0.000 0.526 130 K N 1.473 121.893 120.400 0.034 0.000 2.090 130 K HA 0.352 4.672 4.320 0.000 0.000 0.249 130 K C 0.964 177.576 176.600 0.019 0.000 0.995 130 K CA -0.622 55.679 56.287 0.024 0.000 0.914 130 K CB 0.442 32.957 32.500 0.025 0.000 1.057 130 K HN 0.011 nan 8.250 nan 0.000 0.462 131 E N 0.440 120.645 120.200 0.009 0.000 2.058 131 E HA -0.078 4.272 4.350 0.000 0.000 0.194 131 E C 0.216 176.816 176.600 -0.001 0.000 0.997 131 E CA 1.105 57.506 56.400 0.001 0.000 0.801 131 E CB 0.130 29.826 29.700 -0.007 0.000 0.746 131 E HN 0.220 nan 8.360 nan 0.000 0.450 132 V N 1.994 121.907 119.914 -0.001 0.000 2.328 132 V HA 0.134 4.254 4.120 0.000 0.000 0.278 132 V C 0.172 176.280 176.094 0.023 0.000 1.021 132 V CA -0.428 61.868 62.300 -0.006 0.000 0.838 132 V CB 1.725 33.535 31.823 -0.022 0.000 0.999 132 V HN -0.183 nan 8.190 nan 0.000 0.447 133 V N 5.026 124.968 119.914 0.048 0.000 2.162 133 V HA 0.708 4.828 4.120 0.000 0.000 0.255 133 V C 0.611 176.791 176.094 0.143 0.000 1.304 133 V CA 0.361 62.719 62.300 0.097 0.000 1.198 133 V CB -0.246 31.650 31.823 0.122 0.000 1.333 133 V HN 1.001 nan 8.190 nan 0.000 0.493 134 A N 2.736 125.622 122.820 0.109 0.000 2.602 134 A HA 0.982 5.302 4.320 0.000 0.000 0.290 134 A C -0.831 176.794 177.584 0.070 0.000 1.114 134 A CA -0.218 51.903 52.037 0.140 0.000 0.683 134 A CB 1.852 20.914 19.000 0.104 0.000 1.281 134 A HN 1.042 nan 8.150 nan 0.000 0.416 135 A N 0.443 123.301 122.820 0.064 0.000 2.357 135 A HA 0.668 4.988 4.320 0.000 0.000 0.295 135 A C -0.823 176.652 177.584 -0.183 0.000 1.121 135 A CA -0.319 51.654 52.037 -0.107 0.000 0.742 135 A CB 0.838 19.796 19.000 -0.069 0.000 1.181 135 A HN 1.522 nan 8.150 nan 0.000 0.454 136 M N 3.355 122.795 119.600 -0.267 0.000 2.047 136 M HA 0.522 5.002 4.480 0.000 0.000 0.342 136 M C -1.948 174.163 176.300 -0.314 0.000 1.058 136 M CA -0.585 54.611 55.300 -0.173 0.000 0.991 136 M CB -0.176 32.371 32.600 -0.089 0.000 1.474 136 M HN 0.493 nan 8.290 nan 0.000 0.419 137 Y N 4.208 124.527 120.300 0.032 0.000 2.600 137 Y HA 0.251 4.801 4.550 0.000 0.000 0.351 137 Y C 1.549 177.417 175.900 -0.053 0.000 1.042 137 Y CA -0.083 57.992 58.100 -0.042 0.000 1.333 137 Y CB 0.129 38.567 38.460 -0.037 0.000 1.172 137 Y HN 0.714 nan 8.280 nan 0.000 0.517 138 T N 0.664 115.211 114.554 -0.013 0.000 2.857 138 T HA -0.120 4.230 4.350 0.000 0.000 0.266 138 T C 0.830 175.517 174.700 -0.021 0.000 1.048 138 T CA 1.728 63.817 62.100 -0.018 0.000 1.139 138 T CB 0.030 68.871 68.868 -0.044 0.000 0.874 138 T HN 0.642 nan 8.240 nan 0.000 0.455 139 D N -0.695 119.674 120.400 -0.053 0.000 2.490 139 D HA 0.315 4.955 4.640 0.000 0.000 0.246 139 D C 1.958 178.172 176.300 -0.144 0.000 1.196 139 D CA 0.283 54.244 54.000 -0.064 0.000 0.812 139 D CB 0.179 40.948 40.800 -0.052 0.000 1.191 139 D HN 0.270 nan 8.370 nan 0.000 0.531 140 A N 0.722 123.373 122.820 -0.282 0.000 1.997 140 A HA -0.177 4.143 4.320 0.000 0.000 0.221 140 A C 1.308 178.409 177.584 -0.805 0.000 1.172 140 A CA 1.409 53.067 52.037 -0.630 0.000 0.645 140 A CB -0.674 17.754 19.000 -0.953 0.000 0.813 140 A HN 0.258 nan 8.150 nan 0.000 0.454 141 F N -1.892 118.089 119.950 0.052 0.000 2.772 141 F HA 0.299 4.826 4.527 0.000 0.000 0.316 141 F C 0.662 176.494 175.800 0.052 0.000 1.114 141 F CA -0.732 57.288 58.000 0.033 0.000 1.191 141 F CB 0.326 39.333 39.000 0.011 0.000 1.065 141 F HN -0.018 nan 8.300 nan 0.000 0.534 142 R N 1.228 121.799 120.500 0.119 0.000 2.449 142 R HA 0.387 4.727 4.340 0.000 0.000 0.296 142 R C 1.215 177.579 176.300 0.107 0.000 1.047 142 R CA 1.423 57.586 56.100 0.106 0.000 1.018 142 R CB 0.297 30.622 30.300 0.042 0.000 0.962 142 R HN 0.520 nan 8.270 nan 0.000 0.428 143 G N 2.379 111.257 108.800 0.130 0.000 2.308 143 G HA2 -0.309 3.651 3.960 0.000 0.000 0.221 143 G HA3 -0.309 3.651 3.960 0.000 0.000 0.221 143 G C 0.266 175.233 174.900 0.111 0.000 1.032 143 G CA 0.021 45.187 45.100 0.110 0.000 0.623 143 G HN 0.943 nan 8.290 nan 0.000 0.506 144 A N 0.186 123.085 122.820 0.132 0.000 2.307 144 A HA 0.711 5.031 4.320 0.000 0.000 0.271 144 A C 0.970 178.614 177.584 0.100 0.000 1.188 144 A CA 1.799 53.904 52.037 0.114 0.000 0.810 144 A CB -0.025 19.063 19.000 0.146 0.000 1.123 144 A HN 2.031 nan 8.150 nan 0.000 0.509 145 T N -2.426 112.165 114.554 0.063 0.000 2.901 145 T HA 0.621 4.971 4.350 0.000 0.000 0.293 145 T C -0.091 174.619 174.700 0.017 0.000 1.084 145 T CA -0.829 61.296 62.100 0.042 0.000 1.008 145 T CB 0.414 69.289 68.868 0.011 0.000 1.170 145 T HN 0.520 nan 8.240 nan 0.000 0.509 146 L N 1.288 122.508 121.223 -0.006 0.000 2.483 146 L HA 0.383 4.723 4.340 0.000 0.000 0.277 146 L C 1.990 178.831 176.870 -0.049 0.000 1.248 146 L CA 1.109 55.931 54.840 -0.029 0.000 0.825 146 L CB -0.493 41.508 42.059 -0.097 0.000 1.096 146 L HN 1.253 nan 8.230 nan 0.000 0.512 147 G N 0.350 109.113 108.800 -0.061 0.000 2.579 147 G HA2 -0.335 3.625 3.960 0.000 0.000 0.222 147 G HA3 -0.335 3.625 3.960 0.000 0.000 0.222 147 G C 0.707 175.574 174.900 -0.055 0.000 1.201 147 G CA 0.430 45.489 45.100 -0.068 0.000 0.710 147 G HN 0.690 nan 8.290 nan 0.000 0.516 148 D N 1.043 121.418 120.400 -0.041 0.000 2.178 148 D HA 0.064 4.704 4.640 0.000 0.000 0.201 148 D C 2.623 178.879 176.300 -0.073 0.000 0.980 148 D CA 1.060 55.037 54.000 -0.037 0.000 0.842 148 D CB -0.254 40.540 40.800 -0.010 0.000 0.948 148 D HN 0.504 nan 8.370 nan 0.000 0.472 149 L N 0.077 121.248 121.223 -0.087 0.000 2.187 149 L HA -0.146 4.194 4.340 0.000 0.000 0.213 149 L C 2.132 178.941 176.870 -0.103 0.000 1.100 149 L CA 0.623 55.382 54.840 -0.134 0.000 0.765 149 L CB -0.431 41.590 42.059 -0.063 0.000 0.904 149 L HN 0.135 nan 8.230 nan 0.000 0.437 150 L N -0.175 121.003 121.223 -0.075 0.000 2.191 150 L HA -0.171 4.169 4.340 0.000 0.000 0.212 150 L C 1.774 178.603 176.870 -0.069 0.000 1.103 150 L CA 0.825 55.622 54.840 -0.071 0.000 0.769 150 L CB -0.460 41.555 42.059 -0.073 0.000 0.908 150 L HN 0.382 nan 8.230 nan 0.000 0.438 151 N N -0.325 118.336 118.700 -0.066 0.000 2.398 151 N HA 0.166 4.906 4.740 0.000 0.000 0.188 151 N C 0.399 175.877 175.510 -0.054 0.000 1.122 151 N CA 0.348 53.368 53.050 -0.049 0.000 0.866 151 N CB 0.428 38.897 38.487 -0.031 0.000 0.970 151 N HN 0.277 nan 8.380 nan 0.000 0.462 152 L N 0.352 121.517 121.223 -0.096 0.000 2.416 152 L HA 0.354 4.695 4.340 0.000 0.000 0.263 152 L C 0.431 177.228 176.870 -0.121 0.000 1.065 152 L CA -0.617 54.153 54.840 -0.116 0.000 0.798 152 L CB 0.910 42.818 42.059 -0.252 0.000 1.267 152 L HN -0.111 nan 8.230 nan 0.000 0.467 153 Q N 0.819 120.542 119.800 -0.129 0.000 2.456 153 Q HA 0.548 4.888 4.340 0.000 0.000 0.283 153 Q C -1.314 174.498 176.000 -0.313 0.000 1.084 153 Q CA -0.693 54.947 55.803 -0.272 0.000 0.801 153 Q CB 3.313 31.770 28.738 -0.469 0.000 1.434 153 Q HN 0.473 nan 8.270 nan 0.000 0.419 154 I N 2.243 122.591 120.570 -0.370 0.000 2.359 154 I HA 0.264 4.434 4.170 0.000 0.000 0.284 154 I C -1.095 174.830 176.117 -0.320 0.000 1.018 154 I CA -0.573 60.587 61.300 -0.233 0.000 1.173 154 I CB 0.496 38.418 38.000 -0.129 0.000 1.326 154 I HN 0.435 nan 8.210 nan 0.000 0.462 155 Y N 6.479 126.754 120.300 -0.042 0.000 2.336 155 Y HA 0.406 4.956 4.550 0.000 0.000 0.335 155 Y C -0.144 175.865 175.900 0.182 0.000 1.046 155 Y CA -0.568 57.548 58.100 0.027 0.000 1.198 155 Y CB 1.042 39.442 38.460 -0.100 0.000 1.182 155 Y HN 0.377 nan 8.280 nan 0.000 0.502 156 L N 5.986 127.421 121.223 0.353 0.000 2.372 156 L HA 0.429 4.769 4.340 0.000 0.000 0.274 156 L C -1.578 175.518 176.870 0.375 0.000 0.988 156 L CA -1.175 53.872 54.840 0.344 0.000 0.833 156 L CB 0.613 42.767 42.059 0.159 0.000 1.236 156 L HN 0.594 nan 8.230 nan 0.000 0.410 157 Y N 4.604 125.044 120.300 0.233 0.000 2.487 157 Y HA 0.859 5.409 4.550 0.000 0.000 0.337 157 Y C -0.799 175.108 175.900 0.012 0.000 1.076 157 Y CA -0.463 57.671 58.100 0.056 0.000 1.115 157 Y CB 1.896 40.245 38.460 -0.184 0.000 1.235 157 Y HN 0.787 nan 8.280 nan 0.000 0.468 158 A N 2.281 124.572 122.820 -0.881 0.000 2.455 158 A HA 0.429 4.749 4.320 0.000 0.000 0.300 158 A C 0.131 177.132 177.584 -0.971 0.000 1.040 158 A CA -0.167 51.490 52.037 -0.634 0.000 0.697 158 A CB 0.918 19.755 19.000 -0.272 0.000 1.265 158 A HN 1.039 nan 8.150 nan 0.000 0.407 159 S N 1.008 116.403 115.700 -0.508 0.000 2.489 159 S HA 0.099 4.569 4.470 0.000 0.000 0.228 159 S C 0.371 174.871 174.600 -0.168 0.000 0.995 159 S CA 0.974 59.019 58.200 -0.258 0.000 0.934 159 S CB -0.187 63.022 63.200 0.015 0.000 0.771 159 S HN 0.735 nan 8.310 nan 0.000 0.522 160 E N 0.076 120.182 120.200 -0.158 0.000 2.416 160 E HA 0.662 5.012 4.350 0.000 0.000 0.273 160 E C -1.066 175.475 176.600 -0.099 0.000 0.935 160 E CA -1.108 55.234 56.400 -0.097 0.000 0.784 160 E CB 1.846 31.514 29.700 -0.054 0.000 1.301 160 E HN 0.244 nan 8.360 nan 0.000 0.454 161 A N 0.987 123.767 122.820 -0.068 0.000 2.565 161 A HA 0.301 4.621 4.320 0.000 0.000 0.237 161 A C -0.264 177.291 177.584 -0.047 0.000 1.053 161 A CA 0.116 52.119 52.037 -0.056 0.000 0.755 161 A CB 0.063 19.041 19.000 -0.037 0.000 0.980 161 A HN 0.251 nan 8.150 nan 0.000 0.506 162 V N 5.487 125.375 119.914 -0.044 0.000 2.623 162 V HA 0.325 4.445 4.120 0.000 0.000 0.304 162 V C -2.342 173.739 176.094 -0.022 0.000 1.054 162 V CA -1.330 60.951 62.300 -0.031 0.000 0.882 162 V CB 1.899 33.701 31.823 -0.035 0.000 1.002 162 V HN 0.827 nan 8.190 nan 0.000 0.424 163 P HA 0.172 nan 4.420 nan 0.000 0.270 163 P C -0.269 177.024 177.300 -0.011 0.000 1.221 163 P CA 0.168 63.261 63.100 -0.011 0.000 0.788 163 P CB 0.496 32.192 31.700 -0.007 0.000 0.904 164 A N 2.178 124.992 122.820 -0.010 0.000 2.366 164 A HA 0.274 4.594 4.320 0.000 0.000 0.249 164 A C 0.696 178.273 177.584 -0.011 0.000 1.084 164 A CA -0.028 52.002 52.037 -0.011 0.000 0.794 164 A CB -0.192 18.802 19.000 -0.011 0.000 1.034 164 A HN 0.625 nan 8.150 nan 0.000 0.491 165 K N -1.317 119.074 120.400 -0.014 0.000 3.529 165 K HA -0.256 4.064 4.320 0.000 0.000 0.313 165 K C 1.053 177.646 176.600 -0.011 0.000 1.316 165 K CA 1.560 57.837 56.287 -0.016 0.000 0.988 165 K CB -2.394 30.100 32.500 -0.011 0.000 1.252 165 K HN 1.265 nan 8.250 nan 0.000 0.438 166 A N 0.550 123.365 122.820 -0.007 0.000 2.206 166 A HA 0.234 4.554 4.320 0.000 0.000 0.211 166 A C 0.722 178.308 177.584 0.004 0.000 1.158 166 A CA 0.904 52.941 52.037 0.001 0.000 0.761 166 A CB 0.472 19.472 19.000 0.000 0.000 0.801 166 A HN 0.044 nan 8.150 nan 0.000 0.473 167 V N 0.370 120.280 119.914 -0.008 0.000 2.623 167 V HA 0.333 4.453 4.120 0.000 0.000 0.304 167 V C -0.921 175.141 176.094 -0.053 0.000 1.054 167 V CA -0.618 61.677 62.300 -0.010 0.000 0.882 167 V CB 1.956 33.781 31.823 0.003 0.000 1.002 167 V HN 0.004 nan 8.190 nan 0.000 0.424 168 V N 5.514 125.377 119.914 -0.086 0.000 2.435 168 V HA 0.472 4.592 4.120 0.000 0.000 0.290 168 V C -0.144 175.752 176.094 -0.331 0.000 1.030 168 V CA -0.643 61.523 62.300 -0.223 0.000 0.881 168 V CB 1.937 33.591 31.823 -0.282 0.000 0.983 168 V HN 0.590 nan 8.190 nan 0.000 0.445 169 V N 5.196 124.897 119.914 -0.355 0.000 2.333 169 V HA 0.356 4.476 4.120 0.000 0.000 0.274 169 V C -0.018 175.743 176.094 -0.555 0.000 1.028 169 V CA -0.635 61.462 62.300 -0.339 0.000 0.851 169 V CB 0.572 32.291 31.823 -0.174 0.000 1.000 169 V HN 0.782 nan 8.190 nan 0.000 0.456 170 H N 4.872 123.572 119.070 -0.616 0.000 2.527 170 H HA 0.502 5.058 4.556 0.000 0.000 0.321 170 H C -0.736 174.241 175.328 -0.585 0.000 1.087 170 H CA -0.504 55.063 56.048 -0.801 0.000 1.337 170 H CB 2.266 30.971 29.762 -1.763 0.000 1.440 170 H HN 0.361 nan 8.280 nan 0.000 0.490 171 L N 3.124 124.066 121.223 -0.469 0.000 2.385 171 L HA 0.283 4.623 4.340 0.000 0.000 0.273 171 L C -0.522 176.029 176.870 -0.532 0.000 0.990 171 L CA -0.334 54.188 54.840 -0.529 0.000 0.821 171 L CB 1.751 43.299 42.059 -0.852 0.000 1.279 171 L HN 0.612 nan 8.230 nan 0.000 0.412 172 E N 4.137 124.187 120.200 -0.249 0.000 2.220 172 E HA 0.509 4.859 4.350 0.000 0.000 0.256 172 E C -1.448 175.111 176.600 -0.068 0.000 0.881 172 E CA -0.609 55.717 56.400 -0.123 0.000 0.766 172 E CB 2.329 32.070 29.700 0.067 0.000 1.187 172 E HN 0.307 nan 8.360 nan 0.000 0.419 173 V N 2.910 122.793 119.914 -0.052 0.000 2.384 173 V HA 0.203 4.323 4.120 0.000 0.000 0.287 173 V C 0.054 176.223 176.094 0.126 0.000 1.020 173 V CA -0.748 61.606 62.300 0.091 0.000 0.850 173 V CB 1.493 33.437 31.823 0.202 0.000 0.987 173 V HN 0.658 nan 8.190 nan 0.000 0.436 174 E N 5.318 125.586 120.200 0.112 0.000 2.194 174 E HA 0.481 4.831 4.350 0.000 0.000 0.284 174 E C -0.831 175.903 176.600 0.222 0.000 1.035 174 E CA -0.378 56.065 56.400 0.072 0.000 0.836 174 E CB 0.666 30.394 29.700 0.047 0.000 1.070 174 E HN 0.976 nan 8.360 nan 0.000 0.401 175 H N 0.300 119.566 119.070 0.327 0.000 2.977 175 H HA 0.399 4.955 4.556 0.000 0.000 0.350 175 H C -1.000 174.393 175.328 0.109 0.000 1.238 175 H CA -1.007 55.231 56.048 0.316 0.000 1.124 175 H CB 0.259 30.114 29.762 0.156 0.000 1.866 175 H HN 0.155 nan 8.280 nan 0.000 0.550 176 V N 1.445 121.311 119.914 -0.079 0.000 2.673 176 V HA 0.021 4.141 4.120 0.000 0.000 0.303 176 V C 1.058 177.131 176.094 -0.035 0.000 1.046 176 V CA -0.019 61.964 62.300 -0.529 0.000 1.126 176 V CB 0.150 31.685 31.823 -0.480 0.000 0.934 176 V HN 0.710 nan 8.190 nan 0.000 0.487 177 R N 6.567 126.986 120.500 -0.134 0.000 2.421 177 R HA 0.164 4.504 4.340 0.000 0.000 0.305 177 R C -1.990 174.241 176.300 -0.115 0.000 1.039 177 R CA -1.148 54.922 56.100 -0.049 0.000 1.003 177 R CB 0.470 30.729 30.300 -0.069 0.000 0.959 177 R HN 0.581 nan 8.270 nan 0.000 0.427 178 P HA 0.009 nan 4.420 nan 0.000 0.271 178 P C -0.787 176.250 177.300 -0.437 0.000 1.233 178 P CA -0.155 62.825 63.100 -0.200 0.000 0.789 178 P CB 0.684 32.304 31.700 -0.134 0.000 0.951 179 T N -1.055 113.255 114.554 -0.406 0.000 2.929 179 T HA 0.665 5.015 4.350 0.000 0.000 0.284 179 T C -0.024 174.368 174.700 -0.513 0.000 1.014 179 T CA -0.502 61.264 62.100 -0.556 0.000 1.051 179 T CB 0.427 69.161 68.868 -0.223 0.000 1.028 179 T HN 0.249 nan 8.240 nan 0.000 0.485 180 F N -0.985 118.962 119.950 -0.005 0.000 2.556 180 F HA 0.590 5.117 4.527 0.000 0.000 0.327 180 F C 0.190 175.979 175.800 -0.018 0.000 1.059 180 F CA -2.149 55.843 58.000 -0.013 0.000 0.953 180 F CB 0.173 39.157 39.000 -0.026 0.000 1.227 180 F HN 0.391 nan 8.300 nan 0.000 0.478 181 D N 0.936 121.459 120.400 0.204 0.000 2.417 181 D HA 0.080 4.720 4.640 0.000 0.000 0.250 181 D C -0.081 176.223 176.300 0.007 0.000 1.166 181 D CA 0.471 54.536 54.000 0.109 0.000 0.881 181 D CB 0.791 41.631 40.800 0.065 0.000 1.164 181 D HN 0.516 nan 8.370 nan 0.000 0.467 182 D N 2.625 122.998 120.400 -0.045 0.000 2.433 182 D HA 0.069 4.709 4.640 0.000 0.000 0.211 182 D C -0.289 175.595 176.300 -0.693 0.000 1.114 182 D CA 0.072 53.846 54.000 -0.377 0.000 0.837 182 D CB 0.465 40.979 40.800 -0.475 0.000 0.984 182 D HN 0.265 nan 8.370 nan 0.000 0.505 183 F N -0.169 119.706 119.950 -0.124 0.000 2.563 183 F HA 0.408 4.935 4.527 0.000 0.000 0.316 183 F C 0.288 176.020 175.800 -0.115 0.000 1.076 183 F CA -1.110 56.830 58.000 -0.101 0.000 0.921 183 F CB 1.329 40.327 39.000 -0.003 0.000 1.209 183 F HN -0.318 nan 8.300 nan 0.000 0.462 184 F N 0.358 120.428 119.950 0.200 0.000 2.378 184 F HA 0.309 4.836 4.527 0.000 0.000 0.319 184 F C 1.024 176.890 175.800 0.110 0.000 1.155 184 F CA -0.364 57.705 58.000 0.115 0.000 1.157 184 F CB 0.845 39.894 39.000 0.081 0.000 1.252 184 F HN 0.288 nan 8.300 nan 0.000 0.550 185 T N 4.018 118.748 114.554 0.294 0.000 2.853 185 T HA 0.101 4.451 4.350 0.000 0.000 0.298 185 T C -2.228 172.535 174.700 0.105 0.000 0.978 185 T CA -0.926 61.261 62.100 0.145 0.000 1.152 185 T CB 0.144 69.064 68.868 0.087 0.000 0.914 185 T HN 0.229 nan 8.240 nan 0.000 0.539 186 P HA 0.065 nan 4.420 nan 0.000 0.261 186 P C 0.683 177.964 177.300 -0.031 0.000 1.203 186 P CA -0.093 63.033 63.100 0.043 0.000 0.767 186 P CB 0.639 32.357 31.700 0.031 0.000 0.785 187 V N 1.935 121.782 119.914 -0.111 0.000 2.840 187 V HA 0.096 4.216 4.120 0.000 0.000 0.234 187 V C 1.022 176.963 176.094 -0.254 0.000 1.159 187 V CA 0.332 62.474 62.300 -0.263 0.000 1.194 187 V CB -1.612 29.902 31.823 -0.515 0.000 0.971 187 V HN 0.193 nan 8.190 nan 0.000 0.494 188 Y N 3.861 124.163 120.300 0.003 0.000 3.267 188 Y HA 0.463 5.014 4.550 0.000 0.000 0.381 188 Y C 0.959 176.863 175.900 0.007 0.000 1.023 188 Y CA -0.115 57.986 58.100 0.001 0.000 2.048 188 Y CB -1.663 36.797 38.460 -0.001 0.000 2.239 188 Y HN 0.434 nan 8.280 nan 0.000 0.410 189 R N 0.000 120.548 120.500 0.080 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 56.134 56.100 0.057 0.000 0.921 189 R CB 0.000 30.339 30.300 0.065 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535