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_R 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 0.000 177.564 177.584 -0.034 0.000 1.274 36 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 36 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 37 A N -2.064 120.736 122.820 -0.034 0.000 2.942 37 A HA 0.562 4.882 4.320 -0.000 0.000 0.188 37 A C 0.940 178.506 177.584 -0.029 0.000 1.448 37 A CA 1.230 53.249 52.037 -0.030 0.000 1.639 37 A CB -0.705 18.277 19.000 -0.030 0.000 1.513 37 A HN 2.459 nan 8.150 nan 0.000 0.640 38 G N 1.154 109.934 108.800 -0.032 0.000 2.487 38 G HA2 0.562 4.522 3.960 -0.000 0.000 0.314 38 G HA3 0.562 4.522 3.960 -0.000 0.000 0.314 38 G C -1.050 173.829 174.900 -0.035 0.000 1.267 38 G CA -0.251 44.831 45.100 -0.030 0.000 0.937 38 G HN 0.302 nan 8.290 nan 0.000 0.481 39 Q N 0.706 120.487 119.800 -0.032 0.000 2.256 39 Q HA 0.659 4.999 4.340 -0.000 0.000 0.257 39 Q C 0.967 176.948 176.000 -0.031 0.000 0.936 39 Q CA 0.262 56.044 55.803 -0.035 0.000 0.903 39 Q CB 2.216 30.934 28.738 -0.032 0.000 1.263 39 Q HN 1.097 nan 8.270 nan 0.000 0.440 40 G N 1.623 110.402 108.800 -0.035 0.000 2.259 40 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 40 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 40 G C -0.195 174.687 174.900 -0.030 0.000 1.001 40 G CA -0.332 44.750 45.100 -0.030 0.000 0.627 40 G HN 0.403 nan 8.290 nan 0.000 0.501 41 K N 0.538 120.919 120.400 -0.032 0.000 2.371 41 K HA 0.769 5.089 4.320 -0.000 0.000 0.251 41 K C 0.004 176.581 176.600 -0.038 0.000 0.934 41 K CA -0.157 56.111 56.287 -0.031 0.000 0.798 41 K CB 2.439 34.924 32.500 -0.024 0.000 1.204 41 K HN 0.517 nan 8.250 nan 0.000 0.427 42 A N 1.838 124.635 122.820 -0.038 0.000 2.279 42 A HA 0.461 4.781 4.320 -0.000 0.000 0.303 42 A C -0.388 177.175 177.584 -0.036 0.000 1.108 42 A CA -0.634 51.375 52.037 -0.046 0.000 0.830 42 A CB 0.304 19.276 19.000 -0.048 0.000 1.106 42 A HN 0.767 nan 8.150 nan 0.000 0.493 43 I N 0.429 120.976 120.570 -0.039 0.000 2.517 43 I HA 0.298 4.468 4.170 -0.000 0.000 0.285 43 I C 0.284 176.387 176.117 -0.023 0.000 1.106 43 I CA 0.182 61.463 61.300 -0.031 0.000 1.402 43 I CB 0.105 38.085 38.000 -0.033 0.000 1.399 43 I HN 0.586 nan 8.210 nan 0.000 0.535 44 K N 6.455 126.843 120.400 -0.019 0.000 2.118 44 K HA 0.734 5.054 4.320 -0.000 0.000 0.267 44 K C -0.325 176.266 176.600 -0.014 0.000 0.991 44 K CA -0.670 55.610 56.287 -0.012 0.000 0.916 44 K CB 1.168 33.664 32.500 -0.007 0.000 1.041 44 K HN 0.859 nan 8.250 nan 0.000 0.455 45 A N 4.262 127.080 122.820 -0.004 0.000 2.445 45 A HA 0.219 4.539 4.320 -0.000 0.000 0.242 45 A C 0.476 178.058 177.584 -0.004 0.000 1.075 45 A CA -0.515 51.519 52.037 -0.006 0.000 0.777 45 A CB -0.289 18.727 19.000 0.027 0.000 1.013 45 A HN 0.818 nan 8.150 nan 0.000 0.493 46 I N -0.131 120.410 120.570 -0.048 0.000 2.720 46 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 46 I C 0.757 176.930 176.117 0.093 0.000 1.090 46 I CA -0.576 60.703 61.300 -0.035 0.000 1.384 46 I CB 0.736 38.636 38.000 -0.166 0.000 1.420 46 I HN 0.743 nan 8.210 nan 0.000 0.575 47 A N 4.442 127.319 122.820 0.095 0.000 2.572 47 A HA 0.340 4.660 4.320 -0.000 0.000 0.256 47 A C 1.398 179.113 177.584 0.218 0.000 1.041 47 A CA 0.751 52.863 52.037 0.125 0.000 0.790 47 A CB -1.178 17.873 19.000 0.086 0.000 0.947 47 A HN 1.818 nan 8.150 nan 0.000 0.518 48 G N 1.240 110.140 108.800 0.167 0.000 2.213 48 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.236 48 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.236 48 G C 0.009 174.930 174.900 0.035 0.000 0.991 48 G CA 0.461 45.619 45.100 0.096 0.000 0.629 48 G HN 0.847 nan 8.290 nan 0.000 0.517 49 Y N 1.308 121.612 120.300 0.007 0.000 2.534 49 Y HA 0.731 5.281 4.550 0.000 0.000 0.329 49 Y C 0.815 176.685 175.900 -0.050 0.000 1.154 49 Y CA -0.422 57.669 58.100 -0.016 0.000 1.192 49 Y CB 2.082 40.533 38.460 -0.015 0.000 1.275 49 Y HN 0.543 nan 8.280 nan 0.000 0.491 50 S N 0.036 115.751 115.700 0.026 0.000 2.685 50 S HA 0.783 5.253 4.470 -0.000 0.000 0.282 50 S C -1.391 173.105 174.600 -0.174 0.000 1.159 50 S CA -0.927 57.245 58.200 -0.048 0.000 0.833 50 S CB 1.540 64.721 63.200 -0.032 0.000 1.151 50 S HN 0.462 nan 8.310 nan 0.000 0.485 51 I N 1.730 122.248 120.570 -0.087 0.000 2.389 51 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 51 I C -0.478 175.657 176.117 0.031 0.000 0.999 51 I CA -0.450 60.816 61.300 -0.058 0.000 1.129 51 I CB 2.040 40.045 38.000 0.009 0.000 1.288 51 I HN 0.567 nan 8.210 nan 0.000 0.444 52 S N 6.358 122.126 115.700 0.113 0.000 2.480 52 S HA 0.492 4.962 4.470 -0.000 0.000 0.286 52 S C -0.459 174.318 174.600 0.294 0.000 1.180 52 S CA -0.804 57.583 58.200 0.312 0.000 1.075 52 S CB 0.996 64.541 63.200 0.575 0.000 0.996 52 S HN 0.435 nan 8.310 nan 0.000 0.487 53 K N 2.092 122.669 120.400 0.295 0.000 2.316 53 K HA 0.679 4.999 4.320 -0.000 0.000 0.251 53 K C -1.105 175.710 176.600 0.357 0.000 0.934 53 K CA -0.819 55.586 56.287 0.196 0.000 0.802 53 K CB 2.022 34.625 32.500 0.171 0.000 1.171 53 K HN 0.752 nan 8.250 nan 0.000 0.426 54 W N 0.877 122.222 121.300 0.076 0.000 2.989 54 W HA 0.378 5.038 4.660 0.000 0.000 0.344 54 W C -1.444 175.053 176.519 -0.037 0.000 1.233 54 W CA -0.785 56.578 57.345 0.030 0.000 1.187 54 W CB 0.525 29.993 29.460 0.013 0.000 1.443 54 W HN 0.648 nan 8.180 nan 0.000 0.573 55 E N 1.533 121.845 120.200 0.187 0.000 2.404 55 E HA 0.888 5.238 4.350 -0.000 0.000 0.264 55 E C -1.364 175.247 176.600 0.018 0.000 0.946 55 E CA -1.587 54.751 56.400 -0.103 0.000 0.806 55 E CB 2.254 31.752 29.700 -0.337 0.000 1.334 55 E HN 0.987 nan 8.360 nan 0.000 0.429 56 A N 0.652 123.398 122.820 -0.123 0.000 2.488 56 A HA 0.477 4.797 4.320 -0.000 0.000 0.295 56 A C -0.989 176.527 177.584 -0.113 0.000 1.045 56 A CA -0.664 51.337 52.037 -0.060 0.000 0.703 56 A CB 2.003 20.992 19.000 -0.018 0.000 1.271 56 A HN 0.381 nan 8.150 nan 0.000 0.400 57 S N 0.934 116.588 115.700 -0.077 0.000 2.562 57 S HA 0.596 5.066 4.470 -0.000 0.000 0.275 57 S C 0.912 175.479 174.600 -0.055 0.000 1.281 57 S CA 0.292 58.448 58.200 -0.073 0.000 1.045 57 S CB 0.459 63.629 63.200 -0.050 0.000 0.962 57 S HN 1.711 nan 8.310 nan 0.000 0.503 58 S N 3.467 119.138 115.700 -0.049 0.000 2.624 58 S HA 0.393 4.863 4.470 -0.000 0.000 0.263 58 S C -0.666 173.920 174.600 -0.024 0.000 1.287 58 S CA -0.611 57.570 58.200 -0.033 0.000 0.990 58 S CB 0.429 63.615 63.200 -0.023 0.000 0.950 58 S HN 0.706 nan 8.310 nan 0.000 0.561 59 D N 0.450 120.839 120.400 -0.018 0.000 2.269 59 D HA 0.545 5.185 4.640 -0.000 0.000 0.244 59 D C 0.214 176.507 176.300 -0.012 0.000 0.992 59 D CA -0.317 53.674 54.000 -0.015 0.000 0.894 59 D CB 1.744 42.535 40.800 -0.013 0.000 1.248 59 D HN 0.871 nan 8.370 nan 0.000 0.468 60 A N 1.273 124.086 122.820 -0.012 0.000 2.615 60 A HA 0.204 4.524 4.320 -0.000 0.000 0.230 60 A C 0.123 177.697 177.584 -0.015 0.000 1.062 60 A CA 0.428 52.457 52.037 -0.014 0.000 0.758 60 A CB 0.078 19.070 19.000 -0.012 0.000 0.995 60 A HN 0.623 nan 8.150 nan 0.000 0.511 61 I N 1.231 121.787 120.570 -0.024 0.000 2.610 61 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 61 I C 0.216 176.301 176.117 -0.053 0.000 1.163 61 I CA -0.335 60.945 61.300 -0.034 0.000 1.044 61 I CB 2.105 40.083 38.000 -0.037 0.000 1.251 61 I HN 0.883 nan 8.210 nan 0.000 0.424 62 T N 4.080 118.603 114.554 -0.051 0.000 2.913 62 T HA 0.669 5.019 4.350 -0.000 0.000 0.287 62 T C 0.585 175.228 174.700 -0.096 0.000 1.008 62 T CA -0.343 61.723 62.100 -0.056 0.000 1.067 62 T CB 1.425 70.273 68.868 -0.033 0.000 0.996 62 T HN 0.873 nan 8.240 nan 0.000 0.513 63 A N 2.885 125.651 122.820 -0.091 0.000 2.598 63 A HA 0.231 4.551 4.320 -0.000 0.000 0.239 63 A C 1.299 178.803 177.584 -0.133 0.000 1.032 63 A CA 0.015 51.981 52.037 -0.119 0.000 0.760 63 A CB -0.526 18.434 19.000 -0.067 0.000 0.946 63 A HN 0.989 nan 8.150 nan 0.000 0.512 64 K N -1.514 118.742 120.400 -0.241 0.000 3.495 64 K HA -0.252 4.068 4.320 -0.000 0.000 0.315 64 K C 0.512 177.059 176.600 -0.089 0.000 1.301 64 K CA 1.498 57.691 56.287 -0.156 0.000 0.985 64 K CB -2.781 29.738 32.500 0.031 0.000 1.244 64 K HN 1.602 nan 8.250 nan 0.000 0.433 65 A N 0.810 123.538 122.820 -0.154 0.000 2.272 65 A HA 0.569 4.889 4.320 -0.000 0.000 0.275 65 A C 0.224 177.825 177.584 0.027 0.000 1.096 65 A CA 0.289 52.308 52.037 -0.029 0.000 0.822 65 A CB 0.592 19.574 19.000 -0.030 0.000 1.088 65 A HN 0.153 nan 8.150 nan 0.000 0.495 66 T N 2.412 117.050 114.554 0.139 0.000 3.038 66 T HA 0.274 4.624 4.350 -0.000 0.000 0.344 66 T C -0.602 174.230 174.700 0.221 0.000 1.054 66 T CA -0.584 61.670 62.100 0.256 0.000 1.092 66 T CB 0.083 69.177 68.868 0.377 0.000 1.031 66 T HN 0.651 nan 8.240 nan 0.000 0.482 67 N N 1.859 120.655 118.700 0.159 0.000 2.399 67 N HA 0.595 5.335 4.740 -0.000 0.000 0.250 67 N C -0.079 175.491 175.510 0.100 0.000 1.272 67 N CA -0.547 52.564 53.050 0.101 0.000 0.928 67 N CB 0.526 39.042 38.487 0.048 0.000 1.158 67 N HN 0.727 nan 8.380 nan 0.000 0.463 68 A N 1.142 123.960 122.820 -0.003 0.000 2.984 68 A HA 0.293 4.613 4.320 -0.000 0.000 0.320 68 A C 0.135 177.593 177.584 -0.209 0.000 1.142 68 A CA -0.729 51.190 52.037 -0.198 0.000 0.772 68 A CB -0.278 18.605 19.000 -0.194 0.000 1.195 68 A HN 0.618 nan 8.150 nan 0.000 0.459 69 M N 0.600 120.096 119.600 -0.173 0.000 2.198 69 M HA 0.599 5.079 4.480 -0.000 0.000 0.315 69 M C 0.170 176.369 176.300 -0.169 0.000 1.134 69 M CA 0.028 55.250 55.300 -0.130 0.000 1.171 69 M CB 0.442 32.990 32.600 -0.087 0.000 1.413 69 M HN 0.537 nan 8.290 nan 0.000 0.467 70 S N 0.583 116.214 115.700 -0.114 0.000 2.607 70 S HA 0.734 5.204 4.470 -0.000 0.000 0.303 70 S C -0.443 174.123 174.600 -0.057 0.000 1.086 70 S CA -0.988 57.147 58.200 -0.108 0.000 0.995 70 S CB 1.375 64.520 63.200 -0.091 0.000 1.084 70 S HN 0.548 nan 8.310 nan 0.000 0.507 71 I N 1.979 122.522 120.570 -0.045 0.000 2.496 71 I HA 0.271 4.441 4.170 -0.000 0.000 0.285 71 I C 0.337 176.461 176.117 0.011 0.000 1.080 71 I CA 0.670 61.993 61.300 0.037 0.000 1.404 71 I CB 0.724 38.747 38.000 0.037 0.000 1.403 71 I HN 0.706 nan 8.210 nan 0.000 0.539 72 T N 7.133 121.699 114.554 0.021 0.000 2.892 72 T HA 0.467 4.817 4.350 -0.000 0.000 0.311 72 T C -0.192 174.278 174.700 -0.383 0.000 1.033 72 T CA -0.628 61.390 62.100 -0.135 0.000 0.991 72 T CB 0.526 69.319 68.868 -0.125 0.000 0.981 72 T HN 0.081 nan 8.240 nan 0.000 0.457 73 L N 4.627 125.608 121.223 -0.403 0.000 2.483 73 L HA 0.293 4.633 4.340 -0.000 0.000 0.275 73 L C -1.928 174.539 176.870 -0.671 0.000 1.220 73 L CA -1.268 53.173 54.840 -0.665 0.000 0.833 73 L CB -0.484 41.338 42.059 -0.396 0.000 1.102 73 L HN 0.370 nan 8.230 nan 0.000 0.490 74 P HA 0.046 nan 4.420 nan 0.000 0.275 74 P C 0.641 177.802 177.300 -0.231 0.000 1.228 74 P CA -0.234 62.597 63.100 -0.447 0.000 0.786 74 P CB 0.436 31.922 31.700 -0.355 0.000 0.927 75 H N 2.832 121.787 119.070 -0.193 0.000 2.292 75 H HA -0.236 4.320 4.556 -0.000 0.000 0.292 75 H C 0.985 176.247 175.328 -0.111 0.000 1.100 75 H CA 2.433 58.402 56.048 -0.133 0.000 1.238 75 H CB -0.064 29.644 29.762 -0.091 0.000 1.355 75 H HN 0.448 nan 8.280 nan 0.000 0.484 76 E N 0.391 120.654 120.200 0.105 0.000 2.273 76 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 76 E C 2.261 178.836 176.600 -0.041 0.000 1.002 76 E CA 0.902 57.341 56.400 0.065 0.000 0.828 76 E CB -0.227 29.506 29.700 0.056 0.000 0.747 76 E HN 0.505 nan 8.360 nan 0.000 0.491 77 L N -0.131 121.022 121.223 -0.117 0.000 2.607 77 L HA 0.160 4.500 4.340 -0.000 0.000 0.228 77 L C 1.315 178.067 176.870 -0.197 0.000 1.123 77 L CA 0.030 54.769 54.840 -0.168 0.000 0.890 77 L CB 0.275 42.210 42.059 -0.206 0.000 1.103 77 L HN -0.007 nan 8.230 nan 0.000 0.468 78 S N -0.373 115.188 115.700 -0.232 0.000 2.522 78 S HA -0.029 4.441 4.470 -0.000 0.000 0.227 78 S C 1.180 175.662 174.600 -0.198 0.000 0.986 78 S CA 0.247 58.297 58.200 -0.249 0.000 0.929 78 S CB -0.146 62.839 63.200 -0.357 0.000 0.769 78 S HN 0.574 nan 8.310 nan 0.000 0.529 79 S N 1.375 116.978 115.700 -0.163 0.000 2.576 79 S HA 0.174 4.644 4.470 -0.000 0.000 0.272 79 S C 0.894 175.433 174.600 -0.101 0.000 1.352 79 S CA -0.414 57.717 58.200 -0.115 0.000 1.021 79 S CB 0.672 63.824 63.200 -0.080 0.000 0.887 79 S HN 0.085 nan 8.310 nan 0.000 0.542 80 E N 1.027 121.180 120.200 -0.079 0.000 2.072 80 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 80 E C 1.878 178.438 176.600 -0.067 0.000 0.985 80 E CA 1.309 57.668 56.400 -0.068 0.000 0.801 80 E CB -0.296 29.372 29.700 -0.053 0.000 0.750 80 E HN 0.763 nan 8.360 nan 0.000 0.452 81 K N 0.614 120.976 120.400 -0.063 0.000 2.063 81 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 81 K C 1.487 178.037 176.600 -0.083 0.000 1.048 81 K CA 1.605 57.854 56.287 -0.064 0.000 0.928 81 K CB -0.138 32.328 32.500 -0.057 0.000 0.713 81 K HN 0.067 nan 8.250 nan 0.000 0.442 82 N N 0.389 119.029 118.700 -0.099 0.000 2.251 82 N HA -0.049 4.691 4.740 -0.000 0.000 0.181 82 N C 1.027 176.456 175.510 -0.135 0.000 1.019 82 N CA 0.858 53.830 53.050 -0.130 0.000 0.862 82 N CB -0.085 38.315 38.487 -0.146 0.000 0.992 82 N HN 0.198 nan 8.380 nan 0.000 0.429 83 K N 1.020 121.348 120.400 -0.119 0.000 2.589 83 K HA -0.090 4.230 4.320 -0.000 0.000 0.195 83 K C 0.402 176.954 176.600 -0.079 0.000 1.042 83 K CA 0.764 56.988 56.287 -0.105 0.000 0.940 83 K CB -0.003 32.440 32.500 -0.095 0.000 0.776 83 K HN 0.378 nan 8.250 nan 0.000 0.487 84 E N 0.094 120.247 120.200 -0.077 0.000 2.583 84 E HA 0.121 4.471 4.350 -0.000 0.000 0.213 84 E C -0.549 176.021 176.600 -0.052 0.000 0.989 84 E CA -0.215 56.153 56.400 -0.053 0.000 0.991 84 E CB 0.525 30.197 29.700 -0.046 0.000 1.040 84 E HN 0.146 nan 8.360 nan 0.000 0.481 85 L N 2.364 123.540 121.223 -0.078 0.000 2.410 85 L HA 0.142 4.482 4.340 -0.000 0.000 0.273 85 L C 0.497 177.362 176.870 -0.009 0.000 1.144 85 L CA 0.019 54.814 54.840 -0.075 0.000 0.863 85 L CB 0.424 42.397 42.059 -0.144 0.000 1.140 85 L HN -0.137 nan 8.230 nan 0.000 0.463 86 K N 2.555 122.970 120.400 0.024 0.000 2.350 86 K HA 0.249 4.569 4.320 -0.000 0.000 0.279 86 K C -0.468 176.277 176.600 0.242 0.000 1.027 86 K CA -0.431 55.923 56.287 0.111 0.000 0.969 86 K CB 1.320 33.891 32.500 0.118 0.000 0.954 86 K HN 0.288 nan 8.250 nan 0.000 0.474 87 V N 2.169 122.230 119.914 0.244 0.000 2.785 87 V HA 0.205 4.325 4.120 -0.000 0.000 0.300 87 V C 1.069 177.332 176.094 0.282 0.000 1.062 87 V CA 0.095 62.572 62.300 0.295 0.000 1.029 87 V CB 1.531 33.492 31.823 0.230 0.000 1.024 87 V HN 1.075 nan 8.190 nan 0.000 0.477 88 G N 3.560 112.493 108.800 0.223 0.000 2.727 88 G HA2 0.289 4.249 3.960 -0.000 0.000 0.212 88 G HA3 0.289 4.249 3.960 -0.000 0.000 0.212 88 G C 0.153 175.095 174.900 0.070 0.000 2.076 88 G CA -0.467 44.653 45.100 0.033 0.000 0.744 88 G HN 0.532 nan 8.290 nan 0.000 0.775 89 R N -0.929 119.599 120.500 0.047 0.000 2.643 89 R HA 0.664 5.004 4.340 -0.000 0.000 0.272 89 R C -1.368 175.028 176.300 0.160 0.000 0.995 89 R CA -0.448 55.708 56.100 0.093 0.000 1.032 89 R CB 2.320 32.642 30.300 0.036 0.000 1.126 89 R HN 0.170 nan 8.270 nan 0.000 0.505 90 V N 2.997 123.056 119.914 0.242 0.000 2.638 90 V HA 0.377 4.497 4.120 -0.000 0.000 0.306 90 V C -1.186 175.090 176.094 0.303 0.000 1.052 90 V CA -0.852 61.603 62.300 0.259 0.000 0.885 90 V CB 1.884 33.911 31.823 0.340 0.000 0.999 90 V HN 0.471 nan 8.190 nan 0.000 0.424 91 L N 5.448 126.794 121.223 0.205 0.000 2.346 91 L HA 0.807 5.147 4.340 -0.000 0.000 0.274 91 L C -1.165 175.844 176.870 0.230 0.000 1.007 91 L CA -0.312 54.662 54.840 0.224 0.000 0.818 91 L CB 1.710 43.874 42.059 0.174 0.000 1.284 91 L HN 0.688 nan 8.230 nan 0.000 0.424 92 L N 5.583 126.976 121.223 0.283 0.000 2.438 92 L HA 0.679 5.019 4.340 -0.000 0.000 0.270 92 L C -1.736 175.321 176.870 0.312 0.000 0.972 92 L CA -0.308 54.663 54.840 0.218 0.000 0.831 92 L CB 1.299 43.493 42.059 0.225 0.000 1.273 92 L HN 0.864 nan 8.230 nan 0.000 0.405 93 W N 4.400 125.753 121.300 0.089 0.000 3.062 93 W HA 0.643 5.303 4.660 -0.000 0.000 0.336 93 W C -2.399 174.209 176.519 0.147 0.000 1.224 93 W CA -1.169 56.231 57.345 0.092 0.000 1.159 93 W CB 1.058 30.545 29.460 0.045 0.000 1.454 93 W HN 0.307 nan 8.180 nan 0.000 0.569 94 L N 1.793 123.216 121.223 0.333 0.000 2.334 94 L HA 0.843 5.183 4.340 -0.000 0.000 0.273 94 L C 0.475 177.519 176.870 0.290 0.000 1.013 94 L CA -0.915 54.031 54.840 0.177 0.000 0.816 94 L CB 1.948 44.097 42.059 0.151 0.000 1.278 94 L HN 0.678 nan 8.230 nan 0.000 0.431 95 G N 2.950 111.852 108.800 0.171 0.000 2.605 95 G HA2 0.669 4.629 3.960 -0.000 0.000 0.304 95 G HA3 0.669 4.629 3.960 -0.000 0.000 0.304 95 G C -0.866 174.108 174.900 0.123 0.000 1.333 95 G CA -0.350 44.884 45.100 0.223 0.000 0.973 95 G HN 0.340 nan 8.290 nan 0.000 0.507 96 L N 2.085 123.380 121.223 0.120 0.000 2.322 96 L HA 0.543 4.883 4.340 -0.000 0.000 0.269 96 L C -0.161 176.750 176.870 0.069 0.000 1.012 96 L CA -1.376 53.511 54.840 0.078 0.000 0.815 96 L CB 1.685 43.788 42.059 0.073 0.000 1.295 96 L HN 0.097 nan 8.230 nan 0.000 0.438 97 L N 2.006 123.257 121.223 0.048 0.000 2.426 97 L HA 0.157 4.497 4.340 -0.000 0.000 0.271 97 L C -1.257 175.637 176.870 0.040 0.000 1.169 97 L CA -1.226 53.639 54.840 0.041 0.000 0.836 97 L CB 0.394 42.470 42.059 0.029 0.000 1.112 97 L HN 0.362 nan 8.230 nan 0.000 0.465 98 P HA -0.164 nan 4.420 nan 0.000 0.216 98 P C 1.643 178.960 177.300 0.028 0.000 1.150 98 P CA 1.503 64.624 63.100 0.034 0.000 0.843 98 P CB 0.284 32.002 31.700 0.030 0.000 0.787 99 S N -1.194 114.520 115.700 0.023 0.000 2.383 99 S HA -0.073 4.397 4.470 -0.000 0.000 0.227 99 S C 1.050 175.660 174.600 0.017 0.000 1.026 99 S CA 0.380 58.591 58.200 0.018 0.000 0.981 99 S CB -1.694 61.515 63.200 0.015 0.000 0.818 99 S HN -0.080 nan 8.310 nan 0.000 0.472 100 V N 3.291 123.216 119.914 0.020 0.000 2.613 100 V HA 0.235 4.355 4.120 -0.000 0.000 0.289 100 V C 0.890 176.995 176.094 0.018 0.000 0.985 100 V CA 0.318 62.628 62.300 0.017 0.000 1.181 100 V CB -1.821 30.016 31.823 0.023 0.000 0.883 100 V HN 0.679 nan 8.190 nan 0.000 0.465 101 A N 4.782 127.608 122.820 0.011 0.000 2.256 101 A HA 0.963 5.283 4.320 -0.000 0.000 0.318 101 A C 0.777 178.366 177.584 0.008 0.000 1.103 101 A CA 0.259 52.302 52.037 0.011 0.000 0.860 101 A CB 0.992 19.996 19.000 0.007 0.000 1.182 101 A HN 2.111 nan 8.150 nan 0.000 0.501 102 G N -0.436 108.372 108.800 0.012 0.000 2.582 102 G HA2 0.042 4.002 3.960 -0.000 0.000 0.222 102 G HA3 0.042 4.002 3.960 -0.000 0.000 0.222 102 G C -0.290 174.629 174.900 0.031 0.000 1.311 102 G CA 0.013 45.120 45.100 0.013 0.000 0.915 102 G HN 1.057 nan 8.290 nan 0.000 0.528 103 R N -0.392 120.137 120.500 0.047 0.000 2.494 103 R HA 0.651 4.991 4.340 -0.000 0.000 0.305 103 R C -0.469 175.901 176.300 0.117 0.000 0.959 103 R CA -0.948 55.204 56.100 0.085 0.000 0.864 103 R CB 0.721 31.086 30.300 0.109 0.000 1.159 103 R HN 0.489 nan 8.270 nan 0.000 0.446 104 I N 3.564 124.206 120.570 0.121 0.000 2.474 104 I HA 0.447 4.617 4.170 -0.000 0.000 0.294 104 I C -0.311 175.924 176.117 0.196 0.000 1.005 104 I CA -0.763 60.629 61.300 0.152 0.000 1.113 104 I CB 1.675 39.741 38.000 0.110 0.000 1.289 104 I HN 0.589 nan 8.210 nan 0.000 0.436 105 K N 3.646 124.208 120.400 0.271 0.000 2.426 105 K HA 0.927 5.247 4.320 -0.000 0.000 0.251 105 K C -1.139 175.747 176.600 0.476 0.000 0.941 105 K CA -0.740 55.721 56.287 0.290 0.000 0.808 105 K CB 3.266 35.817 32.500 0.084 0.000 1.265 105 K HN 0.782 nan 8.250 nan 0.000 0.432 106 A N 0.720 123.834 122.820 0.490 0.000 2.609 106 A HA 0.861 5.181 4.320 -0.000 0.000 0.291 106 A C -1.315 176.420 177.584 0.251 0.000 1.096 106 A CA -0.701 51.569 52.037 0.388 0.000 0.684 106 A CB 0.971 20.110 19.000 0.232 0.000 1.282 106 A HN 1.047 nan 8.150 nan 0.000 0.412 107 C N -1.347 118.012 119.300 0.098 0.000 3.231 107 C HA 0.771 5.231 4.460 -0.000 0.000 0.343 107 C C -1.455 173.584 174.990 0.082 0.000 1.349 107 C CA -0.670 58.415 59.018 0.112 0.000 1.209 107 C CB 0.574 28.281 27.740 -0.055 0.000 1.475 107 C HN 1.114 nan 8.230 nan 0.000 0.460 108 V N 1.668 121.636 119.914 0.091 0.000 2.448 108 V HA 0.922 5.042 4.120 -0.000 0.000 0.295 108 V C 0.505 176.632 176.094 0.055 0.000 1.025 108 V CA 0.802 63.068 62.300 -0.057 0.000 0.859 108 V CB 1.029 32.649 31.823 -0.337 0.000 0.988 108 V HN 1.744 nan 8.190 nan 0.000 0.431 109 A N 3.834 126.732 122.820 0.131 0.000 2.581 109 A HA 0.744 5.064 4.320 -0.000 0.000 0.290 109 A C -0.765 176.930 177.584 0.185 0.000 1.119 109 A CA -0.821 51.320 52.037 0.174 0.000 0.670 109 A CB 1.127 20.186 19.000 0.099 0.000 1.280 109 A HN 0.693 nan 8.150 nan 0.000 0.425 110 E N 0.819 121.107 120.200 0.147 0.000 2.392 110 E HA 0.214 4.564 4.350 -0.000 0.000 0.259 110 E C -0.683 176.016 176.600 0.165 0.000 1.108 110 E CA -0.411 56.059 56.400 0.116 0.000 0.916 110 E CB 0.431 30.182 29.700 0.085 0.000 0.989 110 E HN 0.431 nan 8.360 nan 0.000 0.432 111 K N 1.888 122.367 120.400 0.132 0.000 2.504 111 K HA -0.122 4.198 4.320 -0.000 0.000 0.278 111 K C -0.149 176.539 176.600 0.147 0.000 1.025 111 K CA 0.655 57.044 56.287 0.170 0.000 1.093 111 K CB 0.197 32.749 32.500 0.087 0.000 0.873 111 K HN 0.256 nan 8.250 nan 0.000 0.483 112 Q N 1.596 121.513 119.800 0.195 0.000 2.274 112 Q HA 0.381 4.721 4.340 -0.000 0.000 0.260 112 Q C 0.403 176.436 176.000 0.054 0.000 0.974 112 Q CA -0.037 55.790 55.803 0.040 0.000 0.876 112 Q CB 1.814 30.449 28.738 -0.172 0.000 1.297 112 Q HN 0.659 nan 8.270 nan 0.000 0.446 113 A N 2.736 125.570 122.820 0.023 0.000 1.902 113 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 113 A C 0.433 178.036 177.584 0.032 0.000 1.181 113 A CA 1.265 53.319 52.037 0.029 0.000 0.623 113 A CB 0.035 19.045 19.000 0.016 0.000 0.818 113 A HN 0.573 nan 8.150 nan 0.000 0.443 114 Q N -1.817 117.988 119.800 0.009 0.000 2.339 114 Q HA 0.689 5.029 4.340 -0.000 0.000 0.268 114 Q C 0.578 176.566 176.000 -0.019 0.000 1.027 114 Q CA 0.295 56.106 55.803 0.014 0.000 0.759 114 Q CB 1.456 30.199 28.738 0.008 0.000 1.244 114 Q HN 0.301 nan 8.270 nan 0.000 0.464 115 A N 3.833 126.682 122.820 0.048 0.000 1.869 115 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 115 A C 1.559 179.142 177.584 -0.002 0.000 1.203 115 A CA 1.938 54.005 52.037 0.050 0.000 0.638 115 A CB -0.511 18.649 19.000 0.267 0.000 0.831 115 A HN 0.867 nan 8.150 nan 0.000 0.450 116 E N -0.574 119.693 120.200 0.112 0.000 2.136 116 E HA -0.326 4.024 4.350 -0.000 0.000 0.208 116 E C 2.273 178.948 176.600 0.124 0.000 1.035 116 E CA 1.634 58.120 56.400 0.143 0.000 0.838 116 E CB -0.635 29.112 29.700 0.079 0.000 0.748 116 E HN 0.644 nan 8.360 nan 0.000 0.459 117 A N 1.164 123.989 122.820 0.009 0.000 2.076 117 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 117 A C 2.408 179.939 177.584 -0.087 0.000 1.160 117 A CA 1.864 53.886 52.037 -0.026 0.000 0.653 117 A CB -0.496 18.476 19.000 -0.047 0.000 0.801 117 A HN 0.311 nan 8.150 nan 0.000 0.455 118 A N -0.517 122.141 122.820 -0.269 0.000 1.917 118 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 118 A C 1.813 179.233 177.584 -0.274 0.000 1.182 118 A CA 1.692 53.455 52.037 -0.457 0.000 0.633 118 A CB -0.903 17.457 19.000 -1.068 0.000 0.819 118 A HN 0.537 nan 8.150 nan 0.000 0.448 119 F N 0.057 119.943 119.950 -0.107 0.000 2.494 119 F HA -0.129 4.398 4.527 0.000 0.000 0.298 119 F C 2.519 178.292 175.800 -0.045 0.000 1.106 119 F CA 1.450 59.421 58.000 -0.049 0.000 1.452 119 F CB -0.225 38.733 39.000 -0.070 0.000 1.085 119 F HN 0.346 nan 8.300 nan 0.000 0.569 120 Q N -0.494 119.359 119.800 0.089 0.000 2.398 120 Q HA 0.013 4.353 4.340 -0.000 0.000 0.204 120 Q C 1.885 177.895 176.000 0.017 0.000 0.932 120 Q CA 1.096 56.926 55.803 0.044 0.000 0.916 120 Q CB 0.376 29.128 28.738 0.022 0.000 1.024 120 Q HN 0.498 nan 8.270 nan 0.000 0.504 121 V N -4.446 115.466 119.914 -0.003 0.000 3.562 121 V HA 0.437 4.557 4.120 -0.000 0.000 0.270 121 V C 0.795 176.895 176.094 0.010 0.000 1.418 121 V CA -0.129 62.169 62.300 -0.004 0.000 1.033 121 V CB -0.014 31.800 31.823 -0.015 0.000 0.820 121 V HN 0.051 nan 8.190 nan 0.000 0.441 122 A N 1.060 123.886 122.820 0.009 0.000 2.531 122 A HA 0.461 4.781 4.320 -0.000 0.000 0.236 122 A C 0.864 178.498 177.584 0.083 0.000 1.062 122 A CA 0.088 52.169 52.037 0.073 0.000 0.760 122 A CB -0.000 19.031 19.000 0.053 0.000 0.995 122 A HN 0.537 nan 8.150 nan 0.000 0.501 123 L N 0.858 122.157 121.223 0.127 0.000 2.599 123 L HA 0.303 4.643 4.340 -0.000 0.000 0.230 123 L C 0.896 177.710 176.870 -0.093 0.000 1.141 123 L CA 0.807 55.660 54.840 0.022 0.000 0.877 123 L CB -0.841 41.221 42.059 0.005 0.000 1.009 123 L HN 0.849 nan 8.230 nan 0.000 0.447 124 A N -0.582 122.178 122.820 -0.100 0.000 2.590 124 A HA 0.659 4.979 4.320 -0.000 0.000 0.296 124 A C -1.383 176.156 177.584 -0.075 0.000 1.050 124 A CA -0.430 51.452 52.037 -0.259 0.000 0.697 124 A CB 1.492 20.037 19.000 -0.758 0.000 1.277 124 A HN -0.205 nan 8.150 nan 0.000 0.411 125 V N 0.722 120.629 119.914 -0.011 0.000 2.733 125 V HA 0.710 4.830 4.120 -0.000 0.000 0.306 125 V C 0.396 176.560 176.094 0.116 0.000 1.084 125 V CA -0.219 62.152 62.300 0.118 0.000 0.905 125 V CB 1.744 33.687 31.823 0.200 0.000 1.010 125 V HN 1.825 nan 8.190 nan 0.000 0.424 126 A N 2.819 125.740 122.820 0.168 0.000 2.354 126 A HA 0.627 4.947 4.320 -0.000 0.000 0.281 126 A C -0.361 177.324 177.584 0.169 0.000 1.174 126 A CA 0.022 52.154 52.037 0.159 0.000 0.828 126 A CB 0.219 19.332 19.000 0.188 0.000 1.099 126 A HN 0.797 nan 8.150 nan 0.000 0.516 127 D N 2.126 122.602 120.400 0.126 0.000 2.620 127 D HA 0.232 4.872 4.640 -0.000 0.000 0.252 127 D C 1.183 177.539 176.300 0.094 0.000 1.207 127 D CA 0.216 54.282 54.000 0.110 0.000 0.884 127 D CB 1.682 42.527 40.800 0.076 0.000 1.262 127 D HN 0.415 nan 8.370 nan 0.000 0.552 128 S N 1.828 117.588 115.700 0.100 0.000 2.465 128 S HA -0.189 4.281 4.470 -0.000 0.000 0.241 128 S C 1.633 176.271 174.600 0.063 0.000 1.000 128 S CA 1.365 59.617 58.200 0.086 0.000 0.964 128 S CB -0.269 62.983 63.200 0.088 0.000 0.763 128 S HN 0.388 nan 8.310 nan 0.000 0.512 129 S N 0.531 116.264 115.700 0.055 0.000 2.527 129 S HA 0.208 4.678 4.470 -0.000 0.000 0.222 129 S C 0.705 175.323 174.600 0.030 0.000 0.985 129 S CA -0.394 57.829 58.200 0.039 0.000 0.921 129 S CB -0.144 63.075 63.200 0.032 0.000 0.772 129 S HN 0.292 nan 8.310 nan 0.000 0.529 130 K N 1.408 121.828 120.400 0.033 0.000 2.098 130 K HA 0.347 4.667 4.320 -0.000 0.000 0.244 130 K C 0.997 177.609 176.600 0.021 0.000 1.014 130 K CA -0.607 55.694 56.287 0.023 0.000 0.917 130 K CB 0.350 32.865 32.500 0.024 0.000 1.072 130 K HN 0.020 nan 8.250 nan 0.000 0.477 131 E N 0.390 120.596 120.200 0.010 0.000 2.077 131 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 131 E C 0.177 176.779 176.600 0.003 0.000 0.989 131 E CA 0.996 57.398 56.400 0.004 0.000 0.800 131 E CB 0.173 29.871 29.700 -0.004 0.000 0.746 131 E HN 0.200 nan 8.360 nan 0.000 0.452 132 V N 2.048 121.964 119.914 0.003 0.000 2.334 132 V HA 0.132 4.252 4.120 -0.000 0.000 0.281 132 V C 0.161 176.272 176.094 0.029 0.000 1.016 132 V CA -0.429 61.872 62.300 0.001 0.000 0.832 132 V CB 1.730 33.544 31.823 -0.015 0.000 0.999 132 V HN -0.185 nan 8.190 nan 0.000 0.439 133 V N 4.955 124.901 119.914 0.054 0.000 2.096 133 V HA 0.703 4.823 4.120 -0.000 0.000 0.259 133 V C 0.613 176.795 176.094 0.145 0.000 1.420 133 V CA 0.317 62.678 62.300 0.101 0.000 1.336 133 V CB -0.263 31.636 31.823 0.126 0.000 1.394 133 V HN 0.984 nan 8.190 nan 0.000 0.494 134 A N 2.614 125.501 122.820 0.111 0.000 2.609 134 A HA 0.980 5.300 4.320 -0.000 0.000 0.291 134 A C -0.787 176.844 177.584 0.078 0.000 1.096 134 A CA -0.228 51.895 52.037 0.144 0.000 0.684 134 A CB 1.883 20.949 19.000 0.109 0.000 1.282 134 A HN 1.028 nan 8.150 nan 0.000 0.412 135 A N 0.550 123.419 122.820 0.083 0.000 2.357 135 A HA 0.665 4.985 4.320 -0.000 0.000 0.295 135 A C -0.789 176.723 177.584 -0.120 0.000 1.121 135 A CA -0.317 51.677 52.037 -0.071 0.000 0.742 135 A CB 0.797 19.780 19.000 -0.027 0.000 1.181 135 A HN 1.560 nan 8.150 nan 0.000 0.454 136 M N 3.401 122.870 119.600 -0.218 0.000 2.047 136 M HA 0.535 5.015 4.480 -0.000 0.000 0.342 136 M C -1.979 174.165 176.300 -0.260 0.000 1.058 136 M CA -0.517 54.708 55.300 -0.126 0.000 0.991 136 M CB -0.138 32.423 32.600 -0.064 0.000 1.474 136 M HN 0.487 nan 8.290 nan 0.000 0.419 137 Y N 4.199 124.520 120.300 0.034 0.000 2.600 137 Y HA 0.256 4.806 4.550 0.000 0.000 0.351 137 Y C 1.567 177.439 175.900 -0.047 0.000 1.042 137 Y CA -0.070 58.010 58.100 -0.034 0.000 1.333 137 Y CB 0.109 38.553 38.460 -0.026 0.000 1.172 137 Y HN 0.723 nan 8.280 nan 0.000 0.517 138 T N 0.742 115.291 114.554 -0.008 0.000 2.821 138 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 138 T C 0.795 175.484 174.700 -0.019 0.000 1.046 138 T CA 1.799 63.890 62.100 -0.015 0.000 1.139 138 T CB 0.019 68.861 68.868 -0.043 0.000 0.871 138 T HN 0.648 nan 8.240 nan 0.000 0.454 139 D N -0.848 119.521 120.400 -0.052 0.000 2.490 139 D HA 0.320 4.960 4.640 -0.000 0.000 0.246 139 D C 1.908 178.123 176.300 -0.141 0.000 1.196 139 D CA 0.276 54.238 54.000 -0.063 0.000 0.812 139 D CB 0.190 40.959 40.800 -0.051 0.000 1.191 139 D HN 0.272 nan 8.370 nan 0.000 0.531 140 A N 0.745 123.399 122.820 -0.277 0.000 1.958 140 A HA -0.174 4.146 4.320 -0.000 0.000 0.221 140 A C 1.368 178.498 177.584 -0.757 0.000 1.178 140 A CA 1.426 53.095 52.037 -0.614 0.000 0.642 140 A CB -0.691 17.734 19.000 -0.959 0.000 0.816 140 A HN 0.243 nan 8.150 nan 0.000 0.453 141 F N -1.760 118.221 119.950 0.052 0.000 2.729 141 F HA 0.300 4.827 4.527 -0.000 0.000 0.315 141 F C 0.738 176.567 175.800 0.048 0.000 1.102 141 F CA -0.681 57.338 58.000 0.031 0.000 1.204 141 F CB 0.283 39.286 39.000 0.005 0.000 1.052 141 F HN -0.012 nan 8.300 nan 0.000 0.551 142 R N 1.284 121.856 120.500 0.120 0.000 2.484 142 R HA 0.352 4.692 4.340 -0.000 0.000 0.293 142 R C 1.218 177.580 176.300 0.103 0.000 1.023 142 R CA 1.431 57.592 56.100 0.102 0.000 1.037 142 R CB 0.170 30.493 30.300 0.039 0.000 0.951 142 R HN 0.524 nan 8.270 nan 0.000 0.418 143 G N 2.311 111.186 108.800 0.125 0.000 2.308 143 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.221 143 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.221 143 G C 0.250 175.215 174.900 0.108 0.000 1.032 143 G CA 0.018 45.182 45.100 0.107 0.000 0.623 143 G HN 0.941 nan 8.290 nan 0.000 0.506 144 A N 0.139 123.036 122.820 0.128 0.000 2.281 144 A HA 0.750 5.070 4.320 -0.000 0.000 0.271 144 A C 0.951 178.593 177.584 0.097 0.000 1.196 144 A CA 1.690 53.794 52.037 0.111 0.000 0.807 144 A CB 0.038 19.124 19.000 0.144 0.000 1.138 144 A HN 1.997 nan 8.150 nan 0.000 0.506 145 T N -2.448 112.143 114.554 0.062 0.000 2.901 145 T HA 0.623 4.973 4.350 -0.000 0.000 0.293 145 T C -0.090 174.620 174.700 0.018 0.000 1.084 145 T CA -0.821 61.304 62.100 0.042 0.000 1.008 145 T CB 0.399 69.274 68.868 0.013 0.000 1.170 145 T HN 0.514 nan 8.240 nan 0.000 0.509 146 L N 1.207 122.426 121.223 -0.005 0.000 2.483 146 L HA 0.399 4.739 4.340 -0.000 0.000 0.277 146 L C 1.987 178.830 176.870 -0.046 0.000 1.248 146 L CA 1.049 55.873 54.840 -0.027 0.000 0.825 146 L CB -0.476 41.529 42.059 -0.091 0.000 1.096 146 L HN 1.250 nan 8.230 nan 0.000 0.512 147 G N 0.289 109.055 108.800 -0.057 0.000 2.579 147 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.222 147 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.222 147 G C 0.698 175.568 174.900 -0.050 0.000 1.201 147 G CA 0.423 45.485 45.100 -0.063 0.000 0.710 147 G HN 0.687 nan 8.290 nan 0.000 0.516 148 D N 1.040 121.418 120.400 -0.037 0.000 2.178 148 D HA 0.064 4.704 4.640 -0.000 0.000 0.202 148 D C 2.599 178.859 176.300 -0.067 0.000 0.974 148 D CA 1.057 55.037 54.000 -0.033 0.000 0.841 148 D CB -0.273 40.523 40.800 -0.006 0.000 0.953 148 D HN 0.496 nan 8.370 nan 0.000 0.478 149 L N 0.122 121.295 121.223 -0.083 0.000 2.261 149 L HA -0.131 4.209 4.340 -0.000 0.000 0.216 149 L C 2.038 178.849 176.870 -0.098 0.000 1.114 149 L CA 0.528 55.288 54.840 -0.132 0.000 0.777 149 L CB -0.370 41.648 42.059 -0.068 0.000 0.910 149 L HN 0.140 nan 8.230 nan 0.000 0.440 150 L N -0.348 120.833 121.223 -0.071 0.000 2.217 150 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 150 L C 1.760 178.591 176.870 -0.064 0.000 1.107 150 L CA 0.691 55.491 54.840 -0.066 0.000 0.783 150 L CB -0.369 41.650 42.059 -0.067 0.000 0.919 150 L HN 0.354 nan 8.230 nan 0.000 0.442 151 N N -0.267 118.397 118.700 -0.060 0.000 2.398 151 N HA 0.160 4.900 4.740 -0.000 0.000 0.188 151 N C 0.384 175.865 175.510 -0.048 0.000 1.122 151 N CA 0.368 53.392 53.050 -0.044 0.000 0.866 151 N CB 0.426 38.898 38.487 -0.026 0.000 0.970 151 N HN 0.268 nan 8.380 nan 0.000 0.462 152 L N 0.261 121.430 121.223 -0.089 0.000 2.416 152 L HA 0.370 4.710 4.340 -0.000 0.000 0.263 152 L C 0.405 177.202 176.870 -0.122 0.000 1.065 152 L CA -0.644 54.132 54.840 -0.107 0.000 0.798 152 L CB 0.921 42.840 42.059 -0.233 0.000 1.267 152 L HN -0.108 nan 8.230 nan 0.000 0.467 153 Q N 0.661 120.377 119.800 -0.140 0.000 2.456 153 Q HA 0.546 4.886 4.340 -0.000 0.000 0.284 153 Q C -1.367 174.426 176.000 -0.345 0.000 1.061 153 Q CA -0.705 54.924 55.803 -0.291 0.000 0.799 153 Q CB 3.306 31.752 28.738 -0.487 0.000 1.445 153 Q HN 0.464 nan 8.270 nan 0.000 0.411 154 I N 2.141 122.474 120.570 -0.395 0.000 2.359 154 I HA 0.277 4.447 4.170 -0.000 0.000 0.284 154 I C -1.104 174.806 176.117 -0.346 0.000 1.018 154 I CA -0.568 60.576 61.300 -0.259 0.000 1.173 154 I CB 0.526 38.436 38.000 -0.149 0.000 1.326 154 I HN 0.440 nan 8.210 nan 0.000 0.462 155 Y N 6.503 126.770 120.300 -0.055 0.000 2.316 155 Y HA 0.428 4.978 4.550 -0.000 0.000 0.331 155 Y C -0.151 175.839 175.900 0.150 0.000 1.083 155 Y CA -0.580 57.526 58.100 0.010 0.000 1.206 155 Y CB 1.127 39.517 38.460 -0.117 0.000 1.195 155 Y HN 0.379 nan 8.280 nan 0.000 0.497 156 L N 5.844 127.276 121.223 0.348 0.000 2.372 156 L HA 0.433 4.773 4.340 -0.000 0.000 0.274 156 L C -1.655 175.441 176.870 0.378 0.000 0.988 156 L CA -1.122 53.923 54.840 0.342 0.000 0.833 156 L CB 0.684 42.837 42.059 0.157 0.000 1.236 156 L HN 0.598 nan 8.230 nan 0.000 0.410 157 Y N 4.616 125.069 120.300 0.256 0.000 2.487 157 Y HA 0.862 5.412 4.550 -0.000 0.000 0.337 157 Y C -0.768 175.145 175.900 0.022 0.000 1.076 157 Y CA -0.403 57.740 58.100 0.071 0.000 1.115 157 Y CB 1.894 40.252 38.460 -0.169 0.000 1.235 157 Y HN 0.807 nan 8.280 nan 0.000 0.468 158 A N 2.317 124.620 122.820 -0.861 0.000 2.427 158 A HA 0.420 4.740 4.320 -0.000 0.000 0.298 158 A C 0.122 177.170 177.584 -0.893 0.000 1.036 158 A CA -0.165 51.523 52.037 -0.581 0.000 0.701 158 A CB 0.901 19.748 19.000 -0.256 0.000 1.250 158 A HN 1.033 nan 8.150 nan 0.000 0.412 159 S N 1.018 116.462 115.700 -0.426 0.000 2.489 159 S HA 0.104 4.574 4.470 -0.000 0.000 0.228 159 S C 0.373 174.887 174.600 -0.143 0.000 0.995 159 S CA 0.969 59.049 58.200 -0.201 0.000 0.934 159 S CB -0.180 63.051 63.200 0.052 0.000 0.771 159 S HN 0.734 nan 8.310 nan 0.000 0.522 160 E N -0.005 120.111 120.200 -0.141 0.000 2.416 160 E HA 0.661 5.011 4.350 -0.000 0.000 0.273 160 E C -1.117 175.428 176.600 -0.093 0.000 0.935 160 E CA -1.124 55.224 56.400 -0.088 0.000 0.784 160 E CB 1.855 31.528 29.700 -0.046 0.000 1.301 160 E HN 0.235 nan 8.360 nan 0.000 0.454 161 A N 0.955 123.737 122.820 -0.064 0.000 2.540 161 A HA 0.325 4.645 4.320 -0.000 0.000 0.239 161 A C -0.301 177.257 177.584 -0.044 0.000 1.061 161 A CA 0.050 52.055 52.037 -0.053 0.000 0.758 161 A CB 0.069 19.047 19.000 -0.035 0.000 0.991 161 A HN 0.243 nan 8.150 nan 0.000 0.502 162 V N 5.782 125.670 119.914 -0.042 0.000 2.569 162 V HA 0.302 4.422 4.120 -0.000 0.000 0.301 162 V C -2.297 173.785 176.094 -0.021 0.000 1.044 162 V CA -1.342 60.940 62.300 -0.029 0.000 0.874 162 V CB 1.776 33.581 31.823 -0.031 0.000 1.002 162 V HN 0.827 nan 8.190 nan 0.000 0.424 163 P HA 0.101 nan 4.420 nan 0.000 0.270 163 P C -0.221 177.073 177.300 -0.011 0.000 1.216 163 P CA 0.260 63.354 63.100 -0.010 0.000 0.788 163 P CB 0.491 32.188 31.700 -0.006 0.000 0.883 164 A N 1.929 124.743 122.820 -0.010 0.000 2.332 164 A HA 0.317 4.637 4.320 -0.000 0.000 0.258 164 A C 0.651 178.229 177.584 -0.010 0.000 1.087 164 A CA -0.093 51.937 52.037 -0.011 0.000 0.802 164 A CB -0.130 18.864 19.000 -0.011 0.000 1.042 164 A HN 0.610 nan 8.150 nan 0.000 0.489 165 K N -1.444 118.947 120.400 -0.014 0.000 3.529 165 K HA -0.253 4.067 4.320 -0.000 0.000 0.313 165 K C 1.044 177.637 176.600 -0.011 0.000 1.316 165 K CA 1.567 57.844 56.287 -0.016 0.000 0.988 165 K CB -2.386 30.108 32.500 -0.011 0.000 1.252 165 K HN 1.248 nan 8.250 nan 0.000 0.438 166 A N 0.479 123.295 122.820 -0.007 0.000 2.206 166 A HA 0.239 4.559 4.320 -0.000 0.000 0.211 166 A C 0.709 178.295 177.584 0.003 0.000 1.158 166 A CA 0.866 52.903 52.037 0.001 0.000 0.761 166 A CB 0.502 19.503 19.000 0.001 0.000 0.801 166 A HN 0.038 nan 8.150 nan 0.000 0.473 167 V N 0.481 120.390 119.914 -0.009 0.000 2.569 167 V HA 0.336 4.456 4.120 -0.000 0.000 0.301 167 V C -0.924 175.137 176.094 -0.056 0.000 1.044 167 V CA -0.607 61.685 62.300 -0.012 0.000 0.874 167 V CB 1.929 33.752 31.823 0.000 0.000 1.002 167 V HN 0.011 nan 8.190 nan 0.000 0.424 168 V N 5.586 125.446 119.914 -0.091 0.000 2.398 168 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 168 V C -0.121 175.768 176.094 -0.342 0.000 1.026 168 V CA -0.654 61.509 62.300 -0.228 0.000 0.868 168 V CB 1.925 33.580 31.823 -0.280 0.000 0.982 168 V HN 0.587 nan 8.190 nan 0.000 0.443 169 V N 5.289 124.985 119.914 -0.364 0.000 2.333 169 V HA 0.345 4.465 4.120 -0.000 0.000 0.274 169 V C 0.032 175.785 176.094 -0.568 0.000 1.028 169 V CA -0.616 61.472 62.300 -0.353 0.000 0.851 169 V CB 0.448 32.156 31.823 -0.191 0.000 1.000 169 V HN 0.780 nan 8.190 nan 0.000 0.456 170 H N 4.810 123.505 119.070 -0.626 0.000 2.548 170 H HA 0.502 5.058 4.556 -0.000 0.000 0.331 170 H C -0.700 174.276 175.328 -0.586 0.000 1.093 170 H CA -0.503 55.076 56.048 -0.782 0.000 1.367 170 H CB 2.290 31.062 29.762 -1.650 0.000 1.455 170 H HN 0.369 nan 8.280 nan 0.000 0.519 171 L N 3.062 124.006 121.223 -0.464 0.000 2.385 171 L HA 0.281 4.621 4.340 -0.000 0.000 0.273 171 L C -0.548 176.007 176.870 -0.524 0.000 0.990 171 L CA -0.326 54.193 54.840 -0.536 0.000 0.821 171 L CB 1.727 43.262 42.059 -0.873 0.000 1.279 171 L HN 0.609 nan 8.230 nan 0.000 0.412 172 E N 4.255 124.308 120.200 -0.244 0.000 2.216 172 E HA 0.530 4.880 4.350 -0.000 0.000 0.260 172 E C -1.441 175.116 176.600 -0.072 0.000 0.880 172 E CA -0.646 55.684 56.400 -0.118 0.000 0.765 172 E CB 2.403 32.146 29.700 0.071 0.000 1.174 172 E HN 0.313 nan 8.360 nan 0.000 0.417 173 V N 2.779 122.664 119.914 -0.047 0.000 2.417 173 V HA 0.217 4.337 4.120 -0.000 0.000 0.291 173 V C -0.004 176.164 176.094 0.123 0.000 1.024 173 V CA -0.767 61.585 62.300 0.087 0.000 0.861 173 V CB 1.609 33.546 31.823 0.190 0.000 0.985 173 V HN 0.664 nan 8.190 nan 0.000 0.436 174 E N 5.142 125.407 120.200 0.108 0.000 2.167 174 E HA 0.497 4.847 4.350 -0.000 0.000 0.284 174 E C -0.923 175.807 176.600 0.216 0.000 1.016 174 E CA -0.417 56.021 56.400 0.063 0.000 0.817 174 E CB 0.689 30.409 29.700 0.033 0.000 1.080 174 E HN 0.978 nan 8.360 nan 0.000 0.397 175 H N 0.409 119.671 119.070 0.321 0.000 2.977 175 H HA 0.406 4.962 4.556 -0.000 0.000 0.350 175 H C -0.917 174.503 175.328 0.153 0.000 1.238 175 H CA -1.012 55.234 56.048 0.330 0.000 1.124 175 H CB 0.316 30.177 29.762 0.165 0.000 1.866 175 H HN 0.147 nan 8.280 nan 0.000 0.550 176 V N 1.468 121.369 119.914 -0.021 0.000 2.788 176 V HA -0.009 4.111 4.120 -0.000 0.000 0.307 176 V C 1.076 177.163 176.094 -0.012 0.000 1.069 176 V CA 0.066 62.074 62.300 -0.486 0.000 1.173 176 V CB 0.076 31.632 31.823 -0.445 0.000 0.925 176 V HN 0.723 nan 8.190 nan 0.000 0.492 177 R N 6.546 126.976 120.500 -0.117 0.000 2.421 177 R HA 0.157 4.497 4.340 -0.000 0.000 0.305 177 R C -2.057 174.178 176.300 -0.108 0.000 1.039 177 R CA -1.180 54.900 56.100 -0.035 0.000 1.003 177 R CB 0.467 30.732 30.300 -0.059 0.000 0.959 177 R HN 0.572 nan 8.270 nan 0.000 0.427 178 P HA 0.004 nan 4.420 nan 0.000 0.269 178 P C -0.799 176.229 177.300 -0.453 0.000 1.209 178 P CA -0.141 62.836 63.100 -0.204 0.000 0.776 178 P CB 0.898 32.518 31.700 -0.133 0.000 0.876 179 T N -0.123 114.181 114.554 -0.417 0.000 2.907 179 T HA 0.623 4.973 4.350 -0.000 0.000 0.284 179 T C 0.048 174.443 174.700 -0.508 0.000 1.004 179 T CA -0.543 61.213 62.100 -0.573 0.000 1.063 179 T CB 0.233 68.950 68.868 -0.251 0.000 0.992 179 T HN 0.222 nan 8.240 nan 0.000 0.483 180 F N -0.527 119.418 119.950 -0.010 0.000 2.523 180 F HA 0.581 5.108 4.527 -0.000 0.000 0.329 180 F C 0.312 176.096 175.800 -0.026 0.000 1.061 180 F CA -2.217 55.772 58.000 -0.020 0.000 0.967 180 F CB 0.111 39.092 39.000 -0.032 0.000 1.218 180 F HN 0.388 nan 8.300 nan 0.000 0.480 181 D N 1.057 121.575 120.400 0.197 0.000 2.417 181 D HA 0.051 4.691 4.640 -0.000 0.000 0.250 181 D C 0.006 176.306 176.300 -0.000 0.000 1.166 181 D CA 0.495 54.554 54.000 0.099 0.000 0.881 181 D CB 0.662 41.494 40.800 0.053 0.000 1.164 181 D HN 0.514 nan 8.370 nan 0.000 0.467 182 D N 2.703 123.070 120.400 -0.055 0.000 2.433 182 D HA 0.075 4.715 4.640 -0.000 0.000 0.211 182 D C -0.317 175.558 176.300 -0.707 0.000 1.114 182 D CA 0.083 53.849 54.000 -0.389 0.000 0.837 182 D CB 0.398 40.892 40.800 -0.511 0.000 0.984 182 D HN 0.269 nan 8.370 nan 0.000 0.505 183 F N -0.356 119.535 119.950 -0.098 0.000 2.576 183 F HA 0.403 4.930 4.527 0.000 0.000 0.313 183 F C 0.252 175.990 175.800 -0.103 0.000 1.078 183 F CA -1.151 56.808 58.000 -0.069 0.000 0.921 183 F CB 1.248 40.260 39.000 0.021 0.000 1.232 183 F HN -0.323 nan 8.300 nan 0.000 0.459 184 F N 0.303 120.387 119.950 0.223 0.000 2.375 184 F HA 0.331 4.858 4.527 -0.000 0.000 0.313 184 F C 1.049 176.938 175.800 0.149 0.000 1.176 184 F CA -0.249 57.840 58.000 0.149 0.000 1.142 184 F CB 0.717 39.792 39.000 0.125 0.000 1.275 184 F HN 0.294 nan 8.300 nan 0.000 0.544 185 T N 3.618 118.378 114.554 0.344 0.000 2.916 185 T HA 0.098 4.448 4.350 -0.000 0.000 0.303 185 T C -2.171 172.637 174.700 0.180 0.000 1.025 185 T CA -0.825 61.394 62.100 0.197 0.000 1.142 185 T CB 0.299 69.251 68.868 0.141 0.000 0.947 185 T HN 0.249 nan 8.240 nan 0.000 0.544 186 P HA 0.098 nan 4.420 nan 0.000 0.249 186 P C 0.982 178.319 177.300 0.062 0.000 1.737 186 P CA -0.144 63.020 63.100 0.108 0.000 1.128 186 P CB -0.142 31.596 31.700 0.064 0.000 1.942 187 V N -0.475 119.471 119.914 0.053 0.000 2.725 187 V HA -0.057 4.063 4.120 -0.000 0.000 0.247 187 V C 1.363 177.323 176.094 -0.223 0.000 1.058 187 V CA 0.762 63.005 62.300 -0.095 0.000 1.080 187 V CB -1.719 30.000 31.823 -0.172 0.000 0.713 187 V HN 0.117 nan 8.190 nan 0.000 0.465 188 Y N 2.792 123.094 120.300 0.002 0.000 2.487 188 Y HA 0.383 4.933 4.550 -0.000 0.000 0.339 188 Y C 0.833 176.735 175.900 0.003 0.000 1.191 188 Y CA -0.335 57.763 58.100 -0.003 0.000 1.279 188 Y CB -0.605 37.850 38.460 -0.008 0.000 1.122 188 Y HN 0.371 nan 8.280 nan 0.000 0.500 189 R N 0.000 120.519 120.500 0.032 0.000 2.786 189 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 189 R CA 0.000 56.116 56.100 0.026 0.000 0.921 189 R CB 0.000 30.314 30.300 0.023 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535