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_D DATA FIRST_RESID 36 DATA SEQUENCE AAGQGKAIKA IAGYSISKWE ASSDAITAKA TNAMSITLPH ELSSEKNKEL DATA SEQUENCE KVGRVLLWLG LLPSVAGRIK ACVAEKQAQA EAAFQVALAV ADSSKEVVAA DATA SEQUENCE MYTDAFRGAT LGDLLNLQIY LYASEAVPAK AVVVHLEVEH VRPTFDDFFT DATA SEQUENCE PVYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 36 A HA 0.000 nan 4.320 nan 0.000 0.244 36 A C 0.000 177.577 177.584 -0.012 0.000 1.274 36 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 36 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 37 A N -2.440 120.371 122.820 -0.014 0.000 2.004 37 A HA 0.694 5.014 4.320 -0.000 0.000 0.175 37 A C 1.211 178.785 177.584 -0.018 0.000 1.902 37 A CA 1.578 53.606 52.037 -0.015 0.000 1.457 37 A CB -0.111 18.880 19.000 -0.014 0.000 1.593 37 A HN 2.727 nan 8.150 nan 0.000 0.363 38 G N -0.685 108.103 108.800 -0.020 0.000 2.498 38 G HA2 0.413 4.373 3.960 -0.000 0.000 0.181 38 G HA3 0.413 4.373 3.960 -0.000 0.000 0.181 38 G C -1.900 172.984 174.900 -0.026 0.000 1.169 38 G CA -0.348 44.737 45.100 -0.024 0.000 0.992 38 G HN 0.135 nan 8.290 nan 0.000 0.490 39 Q N 1.309 121.090 119.800 -0.032 0.000 2.466 39 Q HA 0.478 4.818 4.340 -0.000 0.000 0.242 39 Q C 0.634 176.612 176.000 -0.036 0.000 1.046 39 Q CA 0.081 55.863 55.803 -0.036 0.000 0.841 39 Q CB 0.995 29.707 28.738 -0.044 0.000 1.193 39 Q HN 0.814 nan 8.270 nan 0.000 0.508 40 G N 1.717 110.499 108.800 -0.030 0.000 3.233 40 G HA2 0.120 4.080 3.960 -0.000 0.000 0.234 40 G HA3 0.120 4.080 3.960 -0.000 0.000 0.234 40 G C 0.318 175.201 174.900 -0.028 0.000 1.137 40 G CA -0.080 45.003 45.100 -0.028 0.000 0.763 40 G HN 0.202 nan 8.290 nan 0.000 0.549 41 K N 0.040 120.422 120.400 -0.031 0.000 2.422 41 K HA 0.678 4.998 4.320 -0.000 0.000 0.251 41 K C -0.542 176.036 176.600 -0.036 0.000 0.933 41 K CA -0.742 55.527 56.287 -0.029 0.000 0.798 41 K CB 2.669 35.155 32.500 -0.023 0.000 1.238 41 K HN 0.059 nan 8.250 nan 0.000 0.428 42 A N 1.682 124.481 122.820 -0.036 0.000 2.264 42 A HA 0.493 4.813 4.320 -0.000 0.000 0.304 42 A C -0.385 177.178 177.584 -0.035 0.000 1.100 42 A CA -0.605 51.405 52.037 -0.044 0.000 0.839 42 A CB 0.269 19.241 19.000 -0.045 0.000 1.121 42 A HN 0.775 nan 8.150 nan 0.000 0.496 43 I N 0.262 120.809 120.570 -0.038 0.000 2.436 43 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 43 I C 0.289 176.393 176.117 -0.022 0.000 1.083 43 I CA 0.143 61.424 61.300 -0.031 0.000 1.372 43 I CB -0.035 37.944 38.000 -0.034 0.000 1.408 43 I HN 0.552 nan 8.210 nan 0.000 0.516 44 K N 6.522 126.911 120.400 -0.018 0.000 2.174 44 K HA 0.694 5.014 4.320 -0.000 0.000 0.275 44 K C -0.087 176.505 176.600 -0.014 0.000 1.015 44 K CA -0.549 55.731 56.287 -0.011 0.000 0.933 44 K CB 1.022 33.518 32.500 -0.005 0.000 1.025 44 K HN 0.857 nan 8.250 nan 0.000 0.463 45 A N 4.308 127.126 122.820 -0.004 0.000 2.466 45 A HA 0.187 4.507 4.320 -0.000 0.000 0.238 45 A C 0.517 178.095 177.584 -0.010 0.000 1.074 45 A CA -0.398 51.634 52.037 -0.008 0.000 0.774 45 A CB -0.253 18.765 19.000 0.029 0.000 1.015 45 A HN 0.834 nan 8.150 nan 0.000 0.498 46 I N -0.704 119.829 120.570 -0.062 0.000 2.945 46 I HA 0.556 4.726 4.170 -0.000 0.000 0.292 46 I C 0.720 176.889 176.117 0.088 0.000 1.093 46 I CA -0.628 60.643 61.300 -0.050 0.000 1.336 46 I CB 0.723 38.609 38.000 -0.189 0.000 1.435 46 I HN 0.725 nan 8.210 nan 0.000 0.593 47 A N 3.501 126.381 122.820 0.100 0.000 2.567 47 A HA 0.384 4.704 4.320 -0.000 0.000 0.240 47 A C 1.357 179.091 177.584 0.250 0.000 1.053 47 A CA 0.615 52.736 52.037 0.139 0.000 0.755 47 A CB -0.913 18.144 19.000 0.094 0.000 0.978 47 A HN 1.809 nan 8.150 nan 0.000 0.507 48 G N 0.843 109.748 108.800 0.175 0.000 2.225 48 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 48 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 48 G C 0.033 174.955 174.900 0.037 0.000 0.988 48 G CA 0.706 45.865 45.100 0.098 0.000 0.625 48 G HN 0.851 nan 8.290 nan 0.000 0.527 49 Y N 1.200 121.506 120.300 0.010 0.000 2.534 49 Y HA 0.717 5.267 4.550 -0.000 0.000 0.329 49 Y C 0.819 176.693 175.900 -0.044 0.000 1.154 49 Y CA -0.453 57.639 58.100 -0.013 0.000 1.192 49 Y CB 2.079 40.530 38.460 -0.015 0.000 1.275 49 Y HN 0.559 nan 8.280 nan 0.000 0.491 50 S N 0.063 115.783 115.700 0.034 0.000 2.685 50 S HA 0.788 5.258 4.470 -0.000 0.000 0.282 50 S C -1.416 173.079 174.600 -0.174 0.000 1.159 50 S CA -0.923 57.253 58.200 -0.041 0.000 0.833 50 S CB 1.520 64.707 63.200 -0.022 0.000 1.151 50 S HN 0.462 nan 8.310 nan 0.000 0.485 51 I N 1.702 122.220 120.570 -0.086 0.000 2.389 51 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 51 I C -0.491 175.648 176.117 0.036 0.000 0.999 51 I CA -0.463 60.801 61.300 -0.060 0.000 1.129 51 I CB 2.086 40.092 38.000 0.009 0.000 1.288 51 I HN 0.569 nan 8.210 nan 0.000 0.444 52 S N 6.263 122.035 115.700 0.120 0.000 2.480 52 S HA 0.497 4.967 4.470 -0.000 0.000 0.286 52 S C -0.456 174.331 174.600 0.313 0.000 1.180 52 S CA -0.802 57.592 58.200 0.323 0.000 1.075 52 S CB 0.997 64.549 63.200 0.586 0.000 0.996 52 S HN 0.436 nan 8.310 nan 0.000 0.487 53 K N 2.033 122.618 120.400 0.308 0.000 2.316 53 K HA 0.707 5.027 4.320 -0.000 0.000 0.251 53 K C -1.091 175.742 176.600 0.388 0.000 0.934 53 K CA -0.840 55.575 56.287 0.213 0.000 0.802 53 K CB 1.990 34.594 32.500 0.173 0.000 1.171 53 K HN 0.751 nan 8.250 nan 0.000 0.426 54 W N 0.668 122.008 121.300 0.067 0.000 3.059 54 W HA 0.357 5.017 4.660 -0.000 0.000 0.329 54 W C -1.468 175.022 176.519 -0.049 0.000 1.246 54 W CA -0.781 56.576 57.345 0.020 0.000 1.190 54 W CB 0.505 29.969 29.460 0.007 0.000 1.423 54 W HN 0.650 nan 8.180 nan 0.000 0.571 55 E N 1.610 121.920 120.200 0.183 0.000 2.404 55 E HA 0.892 5.242 4.350 -0.000 0.000 0.264 55 E C -1.315 175.293 176.600 0.014 0.000 0.946 55 E CA -1.579 54.756 56.400 -0.109 0.000 0.806 55 E CB 2.273 31.760 29.700 -0.354 0.000 1.334 55 E HN 0.975 nan 8.360 nan 0.000 0.429 56 A N 0.639 123.384 122.820 -0.126 0.000 2.488 56 A HA 0.473 4.793 4.320 -0.000 0.000 0.295 56 A C -1.006 176.509 177.584 -0.114 0.000 1.045 56 A CA -0.670 51.330 52.037 -0.061 0.000 0.703 56 A CB 2.014 21.004 19.000 -0.017 0.000 1.271 56 A HN 0.379 nan 8.150 nan 0.000 0.400 57 S N 0.967 116.620 115.700 -0.078 0.000 2.562 57 S HA 0.591 5.061 4.470 -0.000 0.000 0.275 57 S C 0.879 175.446 174.600 -0.055 0.000 1.281 57 S CA 0.279 58.435 58.200 -0.074 0.000 1.045 57 S CB 0.456 63.624 63.200 -0.053 0.000 0.962 57 S HN 1.715 nan 8.310 nan 0.000 0.503 58 S N 3.619 119.290 115.700 -0.049 0.000 2.614 58 S HA 0.367 4.837 4.470 -0.000 0.000 0.265 58 S C -0.626 173.959 174.600 -0.024 0.000 1.303 58 S CA -0.594 57.586 58.200 -0.032 0.000 1.000 58 S CB 0.419 63.605 63.200 -0.022 0.000 0.935 58 S HN 0.705 nan 8.310 nan 0.000 0.551 59 D N 0.567 120.956 120.400 -0.018 0.000 2.228 59 D HA 0.535 5.175 4.640 -0.000 0.000 0.247 59 D C 0.211 176.504 176.300 -0.012 0.000 0.995 59 D CA -0.312 53.679 54.000 -0.015 0.000 0.903 59 D CB 1.711 42.502 40.800 -0.014 0.000 1.205 59 D HN 0.873 nan 8.370 nan 0.000 0.459 60 A N 1.305 124.118 122.820 -0.012 0.000 2.586 60 A HA 0.202 4.522 4.320 -0.000 0.000 0.231 60 A C 0.114 177.689 177.584 -0.015 0.000 1.055 60 A CA 0.398 52.426 52.037 -0.014 0.000 0.756 60 A CB 0.050 19.042 19.000 -0.012 0.000 0.988 60 A HN 0.619 nan 8.150 nan 0.000 0.509 61 I N 1.642 122.198 120.570 -0.023 0.000 2.571 61 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 61 I C 0.263 176.350 176.117 -0.051 0.000 1.115 61 I CA -0.356 60.924 61.300 -0.032 0.000 1.045 61 I CB 2.061 40.040 38.000 -0.035 0.000 1.238 61 I HN 0.860 nan 8.210 nan 0.000 0.424 62 T N 4.199 118.725 114.554 -0.047 0.000 2.910 62 T HA 0.653 5.003 4.350 -0.000 0.000 0.293 62 T C 0.614 175.260 174.700 -0.090 0.000 1.015 62 T CA -0.340 61.729 62.100 -0.052 0.000 1.094 62 T CB 1.385 70.235 68.868 -0.030 0.000 0.968 62 T HN 0.868 nan 8.240 nan 0.000 0.521 63 A N 2.999 125.766 122.820 -0.088 0.000 2.616 63 A HA 0.219 4.539 4.320 -0.000 0.000 0.234 63 A C 1.346 178.852 177.584 -0.129 0.000 1.024 63 A CA 0.064 52.030 52.037 -0.119 0.000 0.758 63 A CB -0.472 18.487 19.000 -0.069 0.000 0.939 63 A HN 1.009 nan 8.150 nan 0.000 0.510 64 K N -1.623 118.638 120.400 -0.233 0.000 3.495 64 K HA -0.259 4.061 4.320 -0.000 0.000 0.315 64 K C 0.541 177.114 176.600 -0.046 0.000 1.301 64 K CA 1.553 57.766 56.287 -0.122 0.000 0.985 64 K CB -2.799 29.729 32.500 0.046 0.000 1.244 64 K HN 1.624 nan 8.250 nan 0.000 0.433 65 A N 0.841 123.589 122.820 -0.120 0.000 2.313 65 A HA 0.552 4.872 4.320 -0.000 0.000 0.261 65 A C 0.227 177.849 177.584 0.063 0.000 1.090 65 A CA 0.333 52.369 52.037 -0.002 0.000 0.807 65 A CB 0.562 19.554 19.000 -0.014 0.000 1.055 65 A HN 0.156 nan 8.150 nan 0.000 0.492 66 T N 2.457 117.108 114.554 0.162 0.000 3.038 66 T HA 0.278 4.628 4.350 -0.000 0.000 0.344 66 T C -0.623 174.214 174.700 0.228 0.000 1.054 66 T CA -0.597 61.668 62.100 0.274 0.000 1.092 66 T CB 0.116 69.216 68.868 0.387 0.000 1.031 66 T HN 0.648 nan 8.240 nan 0.000 0.482 67 N N 1.865 120.664 118.700 0.165 0.000 2.399 67 N HA 0.590 5.330 4.740 -0.000 0.000 0.250 67 N C -0.083 175.479 175.510 0.086 0.000 1.272 67 N CA -0.570 52.539 53.050 0.099 0.000 0.928 67 N CB 0.576 39.092 38.487 0.047 0.000 1.158 67 N HN 0.726 nan 8.380 nan 0.000 0.463 68 A N 1.299 124.106 122.820 -0.021 0.000 3.082 68 A HA 0.287 4.607 4.320 -0.000 0.000 0.328 68 A C 0.198 177.643 177.584 -0.232 0.000 1.089 68 A CA -0.726 51.171 52.037 -0.234 0.000 0.802 68 A CB -0.322 18.530 19.000 -0.247 0.000 1.138 68 A HN 0.625 nan 8.150 nan 0.000 0.474 69 M N 0.563 120.052 119.600 -0.185 0.000 2.198 69 M HA 0.566 5.046 4.480 -0.000 0.000 0.315 69 M C 0.140 176.337 176.300 -0.173 0.000 1.134 69 M CA 0.077 55.295 55.300 -0.137 0.000 1.171 69 M CB 0.369 32.916 32.600 -0.089 0.000 1.413 69 M HN 0.516 nan 8.290 nan 0.000 0.467 70 S N 0.719 116.350 115.700 -0.115 0.000 2.568 70 S HA 0.720 5.190 4.470 -0.000 0.000 0.302 70 S C -0.429 174.139 174.600 -0.053 0.000 1.082 70 S CA -0.991 57.146 58.200 -0.105 0.000 1.009 70 S CB 1.376 64.522 63.200 -0.089 0.000 1.069 70 S HN 0.549 nan 8.310 nan 0.000 0.500 71 I N 2.129 122.674 120.570 -0.041 0.000 2.556 71 I HA 0.244 4.414 4.170 -0.000 0.000 0.284 71 I C 0.371 176.498 176.117 0.017 0.000 1.114 71 I CA 0.755 62.080 61.300 0.042 0.000 1.418 71 I CB 0.612 38.635 38.000 0.038 0.000 1.394 71 I HN 0.707 nan 8.210 nan 0.000 0.552 72 T N 7.194 121.766 114.554 0.031 0.000 2.864 72 T HA 0.474 4.824 4.350 -0.000 0.000 0.299 72 T C -0.209 174.272 174.700 -0.365 0.000 1.011 72 T CA -0.635 61.390 62.100 -0.125 0.000 0.975 72 T CB 0.551 69.347 68.868 -0.121 0.000 0.962 72 T HN 0.078 nan 8.240 nan 0.000 0.448 73 L N 4.696 125.684 121.223 -0.392 0.000 2.483 73 L HA 0.308 4.648 4.340 -0.000 0.000 0.276 73 L C -1.932 174.539 176.870 -0.665 0.000 1.213 73 L CA -1.341 53.104 54.840 -0.659 0.000 0.843 73 L CB -0.477 41.345 42.059 -0.394 0.000 1.107 73 L HN 0.372 nan 8.230 nan 0.000 0.487 74 P HA 0.039 nan 4.420 nan 0.000 0.271 74 P C 0.656 177.810 177.300 -0.243 0.000 1.218 74 P CA -0.224 62.601 63.100 -0.459 0.000 0.780 74 P CB 0.426 31.899 31.700 -0.378 0.000 0.901 75 H N 2.842 121.791 119.070 -0.200 0.000 2.292 75 H HA -0.239 4.317 4.556 -0.000 0.000 0.292 75 H C 1.020 176.277 175.328 -0.119 0.000 1.100 75 H CA 2.477 58.441 56.048 -0.139 0.000 1.238 75 H CB -0.095 29.609 29.762 -0.097 0.000 1.355 75 H HN 0.451 nan 8.280 nan 0.000 0.484 76 E N 0.425 120.681 120.200 0.093 0.000 2.219 76 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 76 E C 2.292 178.860 176.600 -0.053 0.000 0.998 76 E CA 0.946 57.377 56.400 0.051 0.000 0.818 76 E CB -0.266 29.460 29.700 0.043 0.000 0.741 76 E HN 0.507 nan 8.360 nan 0.000 0.477 77 L N -0.089 121.056 121.223 -0.130 0.000 2.607 77 L HA 0.152 4.492 4.340 -0.000 0.000 0.228 77 L C 1.353 178.101 176.870 -0.204 0.000 1.123 77 L CA 0.046 54.778 54.840 -0.179 0.000 0.890 77 L CB 0.245 42.172 42.059 -0.220 0.000 1.103 77 L HN -0.003 nan 8.230 nan 0.000 0.468 78 S N -0.398 115.159 115.700 -0.238 0.000 2.522 78 S HA -0.033 4.437 4.470 -0.000 0.000 0.227 78 S C 1.182 175.663 174.600 -0.199 0.000 0.986 78 S CA 0.277 58.325 58.200 -0.253 0.000 0.929 78 S CB -0.154 62.826 63.200 -0.366 0.000 0.769 78 S HN 0.577 nan 8.310 nan 0.000 0.529 79 S N 1.418 117.019 115.700 -0.165 0.000 2.576 79 S HA 0.166 4.636 4.470 -0.000 0.000 0.272 79 S C 0.881 175.420 174.600 -0.102 0.000 1.352 79 S CA -0.413 57.718 58.200 -0.116 0.000 1.021 79 S CB 0.668 63.818 63.200 -0.083 0.000 0.887 79 S HN 0.088 nan 8.310 nan 0.000 0.542 80 E N 1.060 121.212 120.200 -0.079 0.000 2.072 80 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 80 E C 1.874 178.434 176.600 -0.068 0.000 0.985 80 E CA 1.300 57.659 56.400 -0.069 0.000 0.801 80 E CB -0.294 29.375 29.700 -0.053 0.000 0.750 80 E HN 0.764 nan 8.360 nan 0.000 0.452 81 K N 0.633 120.995 120.400 -0.064 0.000 2.074 81 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 81 K C 1.494 178.043 176.600 -0.085 0.000 1.048 81 K CA 1.655 57.903 56.287 -0.065 0.000 0.926 81 K CB -0.152 32.312 32.500 -0.059 0.000 0.713 81 K HN 0.072 nan 8.250 nan 0.000 0.444 82 N N 0.366 119.006 118.700 -0.102 0.000 2.251 82 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 82 N C 1.050 176.478 175.510 -0.137 0.000 1.019 82 N CA 0.840 53.809 53.050 -0.133 0.000 0.862 82 N CB -0.071 38.325 38.487 -0.151 0.000 0.992 82 N HN 0.207 nan 8.380 nan 0.000 0.429 83 K N 1.016 121.345 120.400 -0.119 0.000 2.589 83 K HA -0.084 4.236 4.320 -0.000 0.000 0.195 83 K C 0.441 176.995 176.600 -0.078 0.000 1.042 83 K CA 0.761 56.986 56.287 -0.104 0.000 0.940 83 K CB 0.014 32.458 32.500 -0.093 0.000 0.776 83 K HN 0.377 nan 8.250 nan 0.000 0.487 84 E N 0.063 120.218 120.200 -0.076 0.000 2.583 84 E HA 0.120 4.470 4.350 -0.000 0.000 0.213 84 E C -0.497 176.072 176.600 -0.051 0.000 0.989 84 E CA -0.220 56.148 56.400 -0.052 0.000 0.991 84 E CB 0.522 30.194 29.700 -0.046 0.000 1.040 84 E HN 0.144 nan 8.360 nan 0.000 0.481 85 L N 2.296 123.473 121.223 -0.078 0.000 2.410 85 L HA 0.132 4.472 4.340 -0.000 0.000 0.273 85 L C 0.502 177.367 176.870 -0.008 0.000 1.152 85 L CA 0.088 54.883 54.840 -0.075 0.000 0.855 85 L CB 0.437 42.410 42.059 -0.143 0.000 1.129 85 L HN -0.138 nan 8.230 nan 0.000 0.463 86 K N 2.444 122.857 120.400 0.022 0.000 2.350 86 K HA 0.291 4.611 4.320 -0.000 0.000 0.279 86 K C -0.528 176.216 176.600 0.241 0.000 1.027 86 K CA -0.498 55.855 56.287 0.110 0.000 0.969 86 K CB 1.434 34.005 32.500 0.117 0.000 0.954 86 K HN 0.282 nan 8.250 nan 0.000 0.474 87 V N 2.092 122.155 119.914 0.249 0.000 2.785 87 V HA 0.215 4.335 4.120 -0.000 0.000 0.300 87 V C 1.042 177.310 176.094 0.291 0.000 1.062 87 V CA 0.063 62.545 62.300 0.302 0.000 1.029 87 V CB 1.525 33.489 31.823 0.235 0.000 1.024 87 V HN 1.078 nan 8.190 nan 0.000 0.477 88 G N 3.497 112.436 108.800 0.231 0.000 2.727 88 G HA2 0.292 4.252 3.960 -0.000 0.000 0.212 88 G HA3 0.292 4.252 3.960 -0.000 0.000 0.212 88 G C 0.151 175.096 174.900 0.074 0.000 2.076 88 G CA -0.477 44.646 45.100 0.038 0.000 0.744 88 G HN 0.534 nan 8.290 nan 0.000 0.775 89 R N -0.992 119.538 120.500 0.049 0.000 2.643 89 R HA 0.663 5.003 4.340 -0.000 0.000 0.272 89 R C -1.355 175.043 176.300 0.162 0.000 0.995 89 R CA -0.449 55.710 56.100 0.097 0.000 1.032 89 R CB 2.285 32.609 30.300 0.040 0.000 1.126 89 R HN 0.168 nan 8.270 nan 0.000 0.505 90 V N 2.918 122.978 119.914 0.244 0.000 2.577 90 V HA 0.346 4.466 4.120 -0.000 0.000 0.303 90 V C -1.184 175.090 176.094 0.301 0.000 1.042 90 V CA -0.837 61.616 62.300 0.254 0.000 0.872 90 V CB 1.818 33.832 31.823 0.318 0.000 0.998 90 V HN 0.462 nan 8.190 nan 0.000 0.423 91 L N 5.533 126.875 121.223 0.198 0.000 2.334 91 L HA 0.805 5.145 4.340 -0.000 0.000 0.276 91 L C -1.063 175.945 176.870 0.231 0.000 1.014 91 L CA -0.308 54.665 54.840 0.221 0.000 0.815 91 L CB 1.667 43.828 42.059 0.171 0.000 1.268 91 L HN 0.690 nan 8.230 nan 0.000 0.428 92 L N 5.527 126.924 121.223 0.290 0.000 2.438 92 L HA 0.656 4.996 4.340 -0.000 0.000 0.270 92 L C -1.739 175.331 176.870 0.332 0.000 0.972 92 L CA -0.330 54.649 54.840 0.232 0.000 0.831 92 L CB 1.302 43.497 42.059 0.227 0.000 1.273 92 L HN 0.860 nan 8.230 nan 0.000 0.405 93 W N 4.436 125.789 121.300 0.088 0.000 3.029 93 W HA 0.642 5.302 4.660 -0.000 0.000 0.339 93 W C -2.400 174.208 176.519 0.148 0.000 1.198 93 W CA -1.200 56.200 57.345 0.092 0.000 1.148 93 W CB 1.098 30.584 29.460 0.043 0.000 1.451 93 W HN 0.301 nan 8.180 nan 0.000 0.564 94 L N 1.872 123.307 121.223 0.354 0.000 2.334 94 L HA 0.788 5.128 4.340 -0.000 0.000 0.276 94 L C 0.479 177.523 176.870 0.291 0.000 1.014 94 L CA -0.872 54.085 54.840 0.195 0.000 0.815 94 L CB 1.930 44.087 42.059 0.163 0.000 1.268 94 L HN 0.684 nan 8.230 nan 0.000 0.428 95 G N 3.568 112.471 108.800 0.172 0.000 2.533 95 G HA2 0.670 4.630 3.960 -0.000 0.000 0.310 95 G HA3 0.670 4.630 3.960 -0.000 0.000 0.310 95 G C -0.812 174.160 174.900 0.121 0.000 1.266 95 G CA -0.357 44.872 45.100 0.216 0.000 0.967 95 G HN 0.347 nan 8.290 nan 0.000 0.493 96 L N 2.172 123.467 121.223 0.119 0.000 2.322 96 L HA 0.530 4.870 4.340 -0.000 0.000 0.269 96 L C -0.172 176.738 176.870 0.067 0.000 1.012 96 L CA -1.370 53.517 54.840 0.077 0.000 0.815 96 L CB 1.749 43.852 42.059 0.073 0.000 1.295 96 L HN 0.099 nan 8.230 nan 0.000 0.438 97 L N 2.062 123.313 121.223 0.047 0.000 2.426 97 L HA 0.153 4.493 4.340 -0.000 0.000 0.271 97 L C -1.254 175.640 176.870 0.039 0.000 1.169 97 L CA -1.190 53.674 54.840 0.040 0.000 0.836 97 L CB 0.387 42.463 42.059 0.027 0.000 1.112 97 L HN 0.359 nan 8.230 nan 0.000 0.465 98 P HA -0.170 nan 4.420 nan 0.000 0.216 98 P C 1.669 178.985 177.300 0.027 0.000 1.150 98 P CA 1.537 64.657 63.100 0.034 0.000 0.843 98 P CB 0.282 32.000 31.700 0.030 0.000 0.787 99 S N -1.054 114.659 115.700 0.022 0.000 2.368 99 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 99 S C 1.067 175.677 174.600 0.016 0.000 1.030 99 S CA 0.484 58.695 58.200 0.017 0.000 0.999 99 S CB -1.777 61.431 63.200 0.013 0.000 0.844 99 S HN -0.072 nan 8.310 nan 0.000 0.459 100 V N 3.333 123.258 119.914 0.018 0.000 2.707 100 V HA 0.197 4.317 4.120 -0.000 0.000 0.291 100 V C 0.878 176.982 176.094 0.016 0.000 1.002 100 V CA 0.348 62.657 62.300 0.015 0.000 1.200 100 V CB -1.929 29.907 31.823 0.022 0.000 0.854 100 V HN 0.696 nan 8.190 nan 0.000 0.462 101 A N 4.779 127.604 122.820 0.008 0.000 2.256 101 A HA 0.967 5.287 4.320 -0.000 0.000 0.318 101 A C 0.774 178.360 177.584 0.004 0.000 1.103 101 A CA 0.243 52.285 52.037 0.008 0.000 0.860 101 A CB 1.029 20.032 19.000 0.005 0.000 1.182 101 A HN 2.170 nan 8.150 nan 0.000 0.501 102 G N -0.477 108.328 108.800 0.008 0.000 2.627 102 G HA2 0.040 3.999 3.960 -0.000 0.000 0.214 102 G HA3 0.040 3.999 3.960 -0.000 0.000 0.214 102 G C -0.291 174.624 174.900 0.025 0.000 1.331 102 G CA 0.012 45.116 45.100 0.007 0.000 0.891 102 G HN 1.050 nan 8.290 nan 0.000 0.539 103 R N -0.364 120.158 120.500 0.037 0.000 2.494 103 R HA 0.645 4.985 4.340 -0.000 0.000 0.305 103 R C -0.353 176.009 176.300 0.104 0.000 0.959 103 R CA -0.945 55.202 56.100 0.078 0.000 0.864 103 R CB 0.669 31.034 30.300 0.107 0.000 1.159 103 R HN 0.486 nan 8.270 nan 0.000 0.446 104 I N 3.589 124.227 120.570 0.114 0.000 2.441 104 I HA 0.442 4.612 4.170 -0.000 0.000 0.295 104 I C -0.324 175.912 176.117 0.198 0.000 0.994 104 I CA -0.749 60.638 61.300 0.145 0.000 1.144 104 I CB 1.657 39.721 38.000 0.108 0.000 1.314 104 I HN 0.586 nan 8.210 nan 0.000 0.445 105 K N 3.739 124.305 120.400 0.276 0.000 2.464 105 K HA 0.905 5.225 4.320 -0.000 0.000 0.253 105 K C -1.151 175.747 176.600 0.496 0.000 0.933 105 K CA -0.686 55.787 56.287 0.309 0.000 0.801 105 K CB 3.251 35.814 32.500 0.105 0.000 1.271 105 K HN 0.788 nan 8.250 nan 0.000 0.430 106 A N 0.853 123.972 122.820 0.497 0.000 2.594 106 A HA 0.885 5.205 4.320 -0.000 0.000 0.291 106 A C -1.283 176.447 177.584 0.244 0.000 1.105 106 A CA -0.695 51.574 52.037 0.387 0.000 0.694 106 A CB 1.037 20.178 19.000 0.234 0.000 1.291 106 A HN 1.056 nan 8.150 nan 0.000 0.410 107 C N -1.524 117.828 119.300 0.087 0.000 3.231 107 C HA 0.753 5.213 4.460 -0.000 0.000 0.343 107 C C -1.497 173.538 174.990 0.076 0.000 1.349 107 C CA -0.667 58.410 59.018 0.098 0.000 1.209 107 C CB 0.565 28.250 27.740 -0.092 0.000 1.475 107 C HN 1.100 nan 8.230 nan 0.000 0.460 108 V N 1.723 121.685 119.914 0.080 0.000 2.444 108 V HA 0.910 5.030 4.120 -0.000 0.000 0.294 108 V C 0.503 176.628 176.094 0.052 0.000 1.022 108 V CA 0.809 63.070 62.300 -0.065 0.000 0.850 108 V CB 0.966 32.572 31.823 -0.362 0.000 0.992 108 V HN 1.724 nan 8.190 nan 0.000 0.426 109 A N 3.941 126.842 122.820 0.136 0.000 2.588 109 A HA 0.771 5.091 4.320 -0.000 0.000 0.290 109 A C -0.738 176.958 177.584 0.188 0.000 1.136 109 A CA -0.823 51.316 52.037 0.170 0.000 0.681 109 A CB 1.161 20.203 19.000 0.070 0.000 1.282 109 A HN 0.685 nan 8.150 nan 0.000 0.421 110 E N 0.828 121.117 120.200 0.147 0.000 2.392 110 E HA 0.221 4.571 4.350 -0.000 0.000 0.259 110 E C -0.705 175.992 176.600 0.163 0.000 1.108 110 E CA -0.439 56.033 56.400 0.120 0.000 0.916 110 E CB 0.445 30.197 29.700 0.087 0.000 0.989 110 E HN 0.429 nan 8.360 nan 0.000 0.432 111 K N 1.874 122.356 120.400 0.136 0.000 2.504 111 K HA -0.126 4.194 4.320 -0.000 0.000 0.278 111 K C -0.151 176.537 176.600 0.147 0.000 1.025 111 K CA 0.681 57.072 56.287 0.172 0.000 1.093 111 K CB 0.191 32.745 32.500 0.090 0.000 0.873 111 K HN 0.257 nan 8.250 nan 0.000 0.483 112 Q N 1.567 121.485 119.800 0.196 0.000 2.274 112 Q HA 0.382 4.722 4.340 -0.000 0.000 0.260 112 Q C 0.374 176.411 176.000 0.062 0.000 0.974 112 Q CA -0.043 55.788 55.803 0.046 0.000 0.876 112 Q CB 1.833 30.476 28.738 -0.158 0.000 1.297 112 Q HN 0.657 nan 8.270 nan 0.000 0.446 113 A N 2.806 125.643 122.820 0.028 0.000 1.902 113 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 113 A C 0.430 178.037 177.584 0.038 0.000 1.181 113 A CA 1.269 53.326 52.037 0.033 0.000 0.623 113 A CB 0.040 19.052 19.000 0.020 0.000 0.818 113 A HN 0.574 nan 8.150 nan 0.000 0.443 114 Q N -1.878 117.932 119.800 0.017 0.000 2.339 114 Q HA 0.688 5.028 4.340 -0.000 0.000 0.268 114 Q C 0.575 176.574 176.000 -0.002 0.000 1.027 114 Q CA 0.301 56.118 55.803 0.023 0.000 0.759 114 Q CB 1.485 30.231 28.738 0.014 0.000 1.244 114 Q HN 0.297 nan 8.270 nan 0.000 0.464 115 A N 3.817 126.680 122.820 0.072 0.000 1.869 115 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 115 A C 1.559 179.162 177.584 0.031 0.000 1.203 115 A CA 1.931 54.025 52.037 0.095 0.000 0.638 115 A CB -0.506 18.671 19.000 0.295 0.000 0.831 115 A HN 0.866 nan 8.150 nan 0.000 0.450 116 E N -0.556 119.716 120.200 0.121 0.000 2.136 116 E HA -0.321 4.029 4.350 -0.000 0.000 0.208 116 E C 2.263 178.936 176.600 0.122 0.000 1.035 116 E CA 1.634 58.115 56.400 0.136 0.000 0.838 116 E CB -0.644 29.099 29.700 0.070 0.000 0.748 116 E HN 0.642 nan 8.360 nan 0.000 0.459 117 A N 1.111 123.941 122.820 0.016 0.000 2.131 117 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 117 A C 2.385 179.921 177.584 -0.080 0.000 1.158 117 A CA 1.784 53.809 52.037 -0.020 0.000 0.665 117 A CB -0.468 18.508 19.000 -0.041 0.000 0.795 117 A HN 0.306 nan 8.150 nan 0.000 0.460 118 A N -0.473 122.198 122.820 -0.249 0.000 1.892 118 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 118 A C 1.789 179.211 177.584 -0.270 0.000 1.188 118 A CA 1.629 53.394 52.037 -0.454 0.000 0.631 118 A CB -0.879 17.480 19.000 -1.069 0.000 0.822 118 A HN 0.531 nan 8.150 nan 0.000 0.447 119 F N 0.091 119.972 119.950 -0.115 0.000 2.494 119 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 119 F C 2.498 178.269 175.800 -0.050 0.000 1.106 119 F CA 1.415 59.382 58.000 -0.055 0.000 1.452 119 F CB -0.227 38.728 39.000 -0.075 0.000 1.085 119 F HN 0.343 nan 8.300 nan 0.000 0.569 120 Q N -0.507 119.348 119.800 0.090 0.000 2.402 120 Q HA 0.021 4.361 4.340 -0.000 0.000 0.206 120 Q C 1.856 177.865 176.000 0.015 0.000 0.919 120 Q CA 1.045 56.874 55.803 0.043 0.000 0.923 120 Q CB 0.428 29.178 28.738 0.020 0.000 1.048 120 Q HN 0.496 nan 8.270 nan 0.000 0.515 121 V N -4.604 115.307 119.914 -0.004 0.000 3.548 121 V HA 0.444 4.564 4.120 -0.000 0.000 0.279 121 V C 0.758 176.855 176.094 0.005 0.000 1.446 121 V CA -0.137 62.159 62.300 -0.007 0.000 1.023 121 V CB 0.039 31.850 31.823 -0.019 0.000 0.820 121 V HN 0.045 nan 8.190 nan 0.000 0.438 122 A N 1.087 123.910 122.820 0.004 0.000 2.540 122 A HA 0.470 4.790 4.320 -0.000 0.000 0.239 122 A C 0.869 178.499 177.584 0.076 0.000 1.061 122 A CA 0.066 52.142 52.037 0.066 0.000 0.758 122 A CB 0.004 19.030 19.000 0.045 0.000 0.991 122 A HN 0.539 nan 8.150 nan 0.000 0.502 123 L N 0.897 122.190 121.223 0.117 0.000 2.627 123 L HA 0.288 4.628 4.340 -0.000 0.000 0.233 123 L C 0.903 177.706 176.870 -0.113 0.000 1.144 123 L CA 0.821 55.666 54.840 0.008 0.000 0.892 123 L CB -0.866 41.188 42.059 -0.008 0.000 1.039 123 L HN 0.850 nan 8.230 nan 0.000 0.442 124 A N -0.602 122.145 122.820 -0.121 0.000 2.590 124 A HA 0.642 4.962 4.320 -0.000 0.000 0.296 124 A C -1.370 176.166 177.584 -0.080 0.000 1.050 124 A CA -0.432 51.442 52.037 -0.272 0.000 0.697 124 A CB 1.417 19.958 19.000 -0.765 0.000 1.277 124 A HN -0.205 nan 8.150 nan 0.000 0.411 125 V N 0.871 120.779 119.914 -0.010 0.000 2.686 125 V HA 0.719 4.839 4.120 -0.000 0.000 0.306 125 V C 0.432 176.598 176.094 0.119 0.000 1.065 125 V CA -0.205 62.167 62.300 0.121 0.000 0.894 125 V CB 1.737 33.681 31.823 0.203 0.000 1.004 125 V HN 1.806 nan 8.190 nan 0.000 0.424 126 A N 2.881 125.804 122.820 0.171 0.000 2.362 126 A HA 0.645 4.965 4.320 -0.000 0.000 0.276 126 A C -0.387 177.301 177.584 0.174 0.000 1.153 126 A CA -0.002 52.132 52.037 0.162 0.000 0.813 126 A CB 0.278 19.393 19.000 0.192 0.000 1.081 126 A HN 0.802 nan 8.150 nan 0.000 0.507 127 D N 1.998 122.477 120.400 0.131 0.000 2.620 127 D HA 0.224 4.864 4.640 -0.000 0.000 0.252 127 D C 1.153 177.511 176.300 0.097 0.000 1.207 127 D CA 0.216 54.286 54.000 0.117 0.000 0.884 127 D CB 1.628 42.478 40.800 0.084 0.000 1.262 127 D HN 0.410 nan 8.370 nan 0.000 0.552 128 S N 1.847 117.610 115.700 0.104 0.000 2.465 128 S HA -0.193 4.277 4.470 -0.000 0.000 0.241 128 S C 1.600 176.239 174.600 0.065 0.000 1.000 128 S CA 1.396 59.649 58.200 0.088 0.000 0.964 128 S CB -0.288 62.965 63.200 0.089 0.000 0.763 128 S HN 0.384 nan 8.310 nan 0.000 0.512 129 S N 0.405 116.139 115.700 0.057 0.000 2.528 129 S HA 0.223 4.693 4.470 -0.000 0.000 0.219 129 S C 0.679 175.298 174.600 0.032 0.000 0.985 129 S CA -0.440 57.784 58.200 0.041 0.000 0.914 129 S CB -0.125 63.096 63.200 0.035 0.000 0.776 129 S HN 0.291 nan 8.310 nan 0.000 0.526 130 K N 1.450 121.871 120.400 0.035 0.000 2.098 130 K HA 0.344 4.664 4.320 -0.000 0.000 0.244 130 K C 0.977 177.590 176.600 0.021 0.000 1.014 130 K CA -0.600 55.701 56.287 0.025 0.000 0.917 130 K CB 0.381 32.896 32.500 0.025 0.000 1.072 130 K HN 0.020 nan 8.250 nan 0.000 0.477 131 E N 0.407 120.613 120.200 0.010 0.000 2.077 131 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 131 E C 0.196 176.797 176.600 0.001 0.000 0.989 131 E CA 1.041 57.443 56.400 0.003 0.000 0.800 131 E CB 0.156 29.853 29.700 -0.006 0.000 0.746 131 E HN 0.208 nan 8.360 nan 0.000 0.452 132 V N 1.964 121.879 119.914 0.001 0.000 2.334 132 V HA 0.134 4.254 4.120 -0.000 0.000 0.281 132 V C 0.185 176.295 176.094 0.026 0.000 1.016 132 V CA -0.422 61.877 62.300 -0.002 0.000 0.832 132 V CB 1.762 33.574 31.823 -0.019 0.000 0.999 132 V HN -0.187 nan 8.190 nan 0.000 0.439 133 V N 4.941 124.885 119.914 0.051 0.000 2.096 133 V HA 0.694 4.814 4.120 -0.000 0.000 0.259 133 V C 0.624 176.805 176.094 0.145 0.000 1.420 133 V CA 0.315 62.675 62.300 0.099 0.000 1.336 133 V CB -0.256 31.642 31.823 0.124 0.000 1.394 133 V HN 0.979 nan 8.190 nan 0.000 0.494 134 A N 2.321 125.208 122.820 0.111 0.000 2.594 134 A HA 0.985 5.305 4.320 -0.000 0.000 0.291 134 A C -0.753 176.880 177.584 0.082 0.000 1.105 134 A CA -0.246 51.877 52.037 0.145 0.000 0.694 134 A CB 1.919 20.980 19.000 0.101 0.000 1.291 134 A HN 0.969 nan 8.150 nan 0.000 0.410 135 A N 0.544 123.420 122.820 0.094 0.000 2.357 135 A HA 0.665 4.985 4.320 -0.000 0.000 0.295 135 A C -0.787 176.739 177.584 -0.096 0.000 1.121 135 A CA -0.329 51.676 52.037 -0.052 0.000 0.742 135 A CB 0.805 19.805 19.000 -0.001 0.000 1.181 135 A HN 1.510 nan 8.150 nan 0.000 0.454 136 M N 3.406 122.881 119.600 -0.207 0.000 2.047 136 M HA 0.525 5.005 4.480 -0.000 0.000 0.342 136 M C -1.963 174.187 176.300 -0.250 0.000 1.058 136 M CA -0.516 54.715 55.300 -0.115 0.000 0.991 136 M CB -0.162 32.401 32.600 -0.062 0.000 1.474 136 M HN 0.490 nan 8.290 nan 0.000 0.419 137 Y N 4.206 124.532 120.300 0.043 0.000 2.600 137 Y HA 0.246 4.796 4.550 -0.000 0.000 0.351 137 Y C 1.575 177.454 175.900 -0.035 0.000 1.042 137 Y CA -0.045 58.043 58.100 -0.019 0.000 1.333 137 Y CB 0.028 38.497 38.460 0.015 0.000 1.172 137 Y HN 0.719 nan 8.280 nan 0.000 0.517 138 T N 0.691 115.243 114.554 -0.003 0.000 2.821 138 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 138 T C 0.817 175.509 174.700 -0.013 0.000 1.046 138 T CA 1.803 63.897 62.100 -0.010 0.000 1.139 138 T CB 0.020 68.863 68.868 -0.042 0.000 0.871 138 T HN 0.640 nan 8.240 nan 0.000 0.454 139 D N -0.822 119.551 120.400 -0.045 0.000 2.490 139 D HA 0.323 4.963 4.640 -0.000 0.000 0.246 139 D C 1.913 178.132 176.300 -0.136 0.000 1.196 139 D CA 0.273 54.237 54.000 -0.059 0.000 0.812 139 D CB 0.182 40.952 40.800 -0.050 0.000 1.191 139 D HN 0.272 nan 8.370 nan 0.000 0.531 140 A N 0.740 123.401 122.820 -0.265 0.000 1.958 140 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 140 A C 1.349 178.475 177.584 -0.764 0.000 1.178 140 A CA 1.433 53.106 52.037 -0.605 0.000 0.642 140 A CB -0.678 17.768 19.000 -0.922 0.000 0.816 140 A HN 0.242 nan 8.150 nan 0.000 0.453 141 F N -1.766 118.219 119.950 0.057 0.000 2.724 141 F HA 0.304 4.831 4.527 0.000 0.000 0.310 141 F C 0.717 176.547 175.800 0.051 0.000 1.107 141 F CA -0.684 57.337 58.000 0.035 0.000 1.218 141 F CB 0.267 39.273 39.000 0.010 0.000 1.042 141 F HN -0.011 nan 8.300 nan 0.000 0.540 142 R N 1.268 121.843 120.500 0.124 0.000 2.484 142 R HA 0.353 4.693 4.340 -0.000 0.000 0.293 142 R C 1.238 177.602 176.300 0.106 0.000 1.023 142 R CA 1.457 57.621 56.100 0.106 0.000 1.037 142 R CB 0.180 30.505 30.300 0.042 0.000 0.951 142 R HN 0.530 nan 8.270 nan 0.000 0.418 143 G N 2.335 111.212 108.800 0.128 0.000 2.345 143 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 143 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 143 G C 0.260 175.227 174.900 0.110 0.000 1.058 143 G CA 0.028 45.194 45.100 0.109 0.000 0.632 143 G HN 0.949 nan 8.290 nan 0.000 0.508 144 A N 0.183 123.082 122.820 0.132 0.000 2.307 144 A HA 0.723 5.043 4.320 -0.000 0.000 0.271 144 A C 0.951 178.596 177.584 0.102 0.000 1.188 144 A CA 1.758 53.865 52.037 0.116 0.000 0.810 144 A CB 0.008 19.100 19.000 0.152 0.000 1.123 144 A HN 2.022 nan 8.150 nan 0.000 0.509 145 T N -2.374 112.220 114.554 0.067 0.000 2.901 145 T HA 0.621 4.971 4.350 -0.000 0.000 0.293 145 T C -0.067 174.647 174.700 0.023 0.000 1.084 145 T CA -0.825 61.303 62.100 0.047 0.000 1.008 145 T CB 0.406 69.284 68.868 0.017 0.000 1.170 145 T HN 0.521 nan 8.240 nan 0.000 0.509 146 L N 1.233 122.457 121.223 0.002 0.000 2.483 146 L HA 0.379 4.719 4.340 -0.000 0.000 0.277 146 L C 2.031 178.877 176.870 -0.041 0.000 1.248 146 L CA 1.047 55.875 54.840 -0.020 0.000 0.825 146 L CB -0.586 41.423 42.059 -0.082 0.000 1.096 146 L HN 1.247 nan 8.230 nan 0.000 0.512 147 G N 0.066 108.834 108.800 -0.053 0.000 2.640 147 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.226 147 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.226 147 G C 0.716 175.588 174.900 -0.047 0.000 1.222 147 G CA 0.482 45.546 45.100 -0.060 0.000 0.729 147 G HN 0.700 nan 8.290 nan 0.000 0.516 148 D N 1.051 121.431 120.400 -0.033 0.000 2.178 148 D HA 0.038 4.678 4.640 -0.000 0.000 0.201 148 D C 2.598 178.862 176.300 -0.060 0.000 0.980 148 D CA 1.144 55.128 54.000 -0.028 0.000 0.842 148 D CB -0.295 40.505 40.800 -0.000 0.000 0.948 148 D HN 0.509 nan 8.370 nan 0.000 0.472 149 L N 0.090 121.266 121.223 -0.078 0.000 2.261 149 L HA -0.132 4.208 4.340 -0.000 0.000 0.216 149 L C 2.053 178.868 176.870 -0.091 0.000 1.114 149 L CA 0.507 55.270 54.840 -0.128 0.000 0.777 149 L CB -0.395 41.623 42.059 -0.068 0.000 0.910 149 L HN 0.136 nan 8.230 nan 0.000 0.440 150 L N -0.289 120.895 121.223 -0.065 0.000 2.217 150 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 150 L C 1.777 178.612 176.870 -0.059 0.000 1.107 150 L CA 0.713 55.516 54.840 -0.061 0.000 0.783 150 L CB -0.380 41.641 42.059 -0.063 0.000 0.919 150 L HN 0.362 nan 8.230 nan 0.000 0.442 151 N N -0.310 118.357 118.700 -0.055 0.000 2.398 151 N HA 0.161 4.901 4.740 -0.000 0.000 0.188 151 N C 0.412 175.898 175.510 -0.040 0.000 1.122 151 N CA 0.366 53.393 53.050 -0.038 0.000 0.866 151 N CB 0.460 38.935 38.487 -0.020 0.000 0.970 151 N HN 0.271 nan 8.380 nan 0.000 0.462 152 L N 0.223 121.399 121.223 -0.080 0.000 2.440 152 L HA 0.376 4.716 4.340 -0.000 0.000 0.262 152 L C 0.391 177.196 176.870 -0.107 0.000 1.072 152 L CA -0.650 54.134 54.840 -0.094 0.000 0.798 152 L CB 0.890 42.817 42.059 -0.220 0.000 1.307 152 L HN -0.105 nan 8.230 nan 0.000 0.475 153 Q N 0.533 120.261 119.800 -0.119 0.000 2.501 153 Q HA 0.544 4.884 4.340 -0.000 0.000 0.288 153 Q C -1.414 174.405 176.000 -0.303 0.000 1.051 153 Q CA -0.692 54.953 55.803 -0.263 0.000 0.788 153 Q CB 3.295 31.755 28.738 -0.463 0.000 1.469 153 Q HN 0.455 nan 8.270 nan 0.000 0.416 154 I N 2.081 122.429 120.570 -0.370 0.000 2.359 154 I HA 0.288 4.458 4.170 -0.000 0.000 0.284 154 I C -1.127 174.795 176.117 -0.325 0.000 1.018 154 I CA -0.583 60.576 61.300 -0.235 0.000 1.173 154 I CB 0.575 38.492 38.000 -0.139 0.000 1.326 154 I HN 0.441 nan 8.210 nan 0.000 0.462 155 Y N 6.429 126.695 120.300 -0.057 0.000 2.304 155 Y HA 0.456 5.006 4.550 -0.000 0.000 0.328 155 Y C -0.162 175.826 175.900 0.147 0.000 1.123 155 Y CA -0.581 57.526 58.100 0.011 0.000 1.218 155 Y CB 1.154 39.553 38.460 -0.101 0.000 1.207 155 Y HN 0.376 nan 8.280 nan 0.000 0.495 156 L N 5.515 126.947 121.223 0.347 0.000 2.404 156 L HA 0.440 4.780 4.340 -0.000 0.000 0.272 156 L C -1.702 175.398 176.870 0.384 0.000 0.980 156 L CA -1.088 53.959 54.840 0.345 0.000 0.836 156 L CB 0.803 42.958 42.059 0.160 0.000 1.238 156 L HN 0.603 nan 8.230 nan 0.000 0.408 157 Y N 4.583 125.039 120.300 0.259 0.000 2.487 157 Y HA 0.874 5.424 4.550 0.000 0.000 0.337 157 Y C -0.817 175.100 175.900 0.028 0.000 1.076 157 Y CA -0.401 57.747 58.100 0.079 0.000 1.115 157 Y CB 1.946 40.317 38.460 -0.148 0.000 1.235 157 Y HN 0.814 nan 8.280 nan 0.000 0.468 158 A N 2.199 124.509 122.820 -0.850 0.000 2.455 158 A HA 0.426 4.746 4.320 -0.000 0.000 0.300 158 A C 0.111 177.111 177.584 -0.973 0.000 1.040 158 A CA -0.167 51.499 52.037 -0.618 0.000 0.697 158 A CB 0.922 19.762 19.000 -0.267 0.000 1.265 158 A HN 1.040 nan 8.150 nan 0.000 0.407 159 S N 0.967 116.372 115.700 -0.492 0.000 2.489 159 S HA 0.103 4.573 4.470 -0.000 0.000 0.228 159 S C 0.383 174.883 174.600 -0.166 0.000 0.995 159 S CA 0.962 59.011 58.200 -0.251 0.000 0.934 159 S CB -0.173 63.044 63.200 0.027 0.000 0.771 159 S HN 0.734 nan 8.310 nan 0.000 0.522 160 E N -0.011 120.095 120.200 -0.157 0.000 2.433 160 E HA 0.666 5.016 4.350 -0.000 0.000 0.273 160 E C -1.112 175.428 176.600 -0.099 0.000 0.950 160 E CA -1.144 55.198 56.400 -0.096 0.000 0.796 160 E CB 1.844 31.512 29.700 -0.053 0.000 1.330 160 E HN 0.234 nan 8.360 nan 0.000 0.455 161 A N 0.927 123.707 122.820 -0.067 0.000 2.511 161 A HA 0.346 4.666 4.320 -0.000 0.000 0.242 161 A C -0.330 177.226 177.584 -0.046 0.000 1.069 161 A CA 0.016 52.020 52.037 -0.055 0.000 0.763 161 A CB 0.104 19.082 19.000 -0.037 0.000 1.001 161 A HN 0.238 nan 8.150 nan 0.000 0.498 162 V N 5.598 125.486 119.914 -0.044 0.000 2.623 162 V HA 0.325 4.445 4.120 -0.000 0.000 0.304 162 V C -2.313 173.767 176.094 -0.022 0.000 1.054 162 V CA -1.370 60.911 62.300 -0.031 0.000 0.882 162 V CB 1.902 33.704 31.823 -0.034 0.000 1.002 162 V HN 0.821 nan 8.190 nan 0.000 0.424 163 P HA 0.162 nan 4.420 nan 0.000 0.270 163 P C -0.312 176.981 177.300 -0.011 0.000 1.221 163 P CA 0.152 63.245 63.100 -0.011 0.000 0.788 163 P CB 0.492 32.187 31.700 -0.007 0.000 0.904 164 A N 1.997 124.811 122.820 -0.011 0.000 2.332 164 A HA 0.296 4.616 4.320 -0.000 0.000 0.258 164 A C 0.657 178.234 177.584 -0.012 0.000 1.087 164 A CA -0.044 51.986 52.037 -0.012 0.000 0.802 164 A CB -0.182 18.811 19.000 -0.012 0.000 1.042 164 A HN 0.617 nan 8.150 nan 0.000 0.489 165 K N -1.348 119.042 120.400 -0.016 0.000 3.529 165 K HA -0.249 4.071 4.320 -0.000 0.000 0.313 165 K C 1.022 177.614 176.600 -0.013 0.000 1.316 165 K CA 1.556 57.832 56.287 -0.017 0.000 0.988 165 K CB -2.389 30.104 32.500 -0.013 0.000 1.252 165 K HN 1.267 nan 8.250 nan 0.000 0.438 166 A N 0.527 123.341 122.820 -0.009 0.000 2.206 166 A HA 0.254 4.574 4.320 -0.000 0.000 0.211 166 A C 0.673 178.258 177.584 0.002 0.000 1.158 166 A CA 0.847 52.883 52.037 -0.001 0.000 0.761 166 A CB 0.491 19.491 19.000 -0.000 0.000 0.801 166 A HN 0.039 nan 8.150 nan 0.000 0.473 167 V N 0.400 120.308 119.914 -0.010 0.000 2.623 167 V HA 0.322 4.442 4.120 -0.000 0.000 0.304 167 V C -0.960 175.101 176.094 -0.056 0.000 1.054 167 V CA -0.607 61.685 62.300 -0.013 0.000 0.882 167 V CB 1.975 33.799 31.823 0.002 0.000 1.002 167 V HN 0.001 nan 8.190 nan 0.000 0.424 168 V N 5.557 125.416 119.914 -0.091 0.000 2.398 168 V HA 0.447 4.567 4.120 -0.000 0.000 0.286 168 V C -0.106 175.791 176.094 -0.328 0.000 1.026 168 V CA -0.652 61.512 62.300 -0.226 0.000 0.868 168 V CB 1.894 33.544 31.823 -0.289 0.000 0.982 168 V HN 0.587 nan 8.190 nan 0.000 0.443 169 V N 5.412 125.121 119.914 -0.342 0.000 2.318 169 V HA 0.321 4.441 4.120 -0.000 0.000 0.271 169 V C 0.105 175.885 176.094 -0.523 0.000 1.030 169 V CA -0.609 61.496 62.300 -0.324 0.000 0.844 169 V CB 0.277 31.996 31.823 -0.174 0.000 1.015 169 V HN 0.775 nan 8.190 nan 0.000 0.460 170 H N 4.826 123.537 119.070 -0.598 0.000 2.580 170 H HA 0.455 5.011 4.556 -0.000 0.000 0.322 170 H C -0.642 174.346 175.328 -0.566 0.000 1.082 170 H CA -0.439 55.147 56.048 -0.770 0.000 1.383 170 H CB 2.173 30.925 29.762 -1.683 0.000 1.450 170 H HN 0.359 nan 8.280 nan 0.000 0.505 171 L N 3.282 124.227 121.223 -0.463 0.000 2.385 171 L HA 0.279 4.619 4.340 -0.000 0.000 0.273 171 L C -0.514 176.035 176.870 -0.534 0.000 0.990 171 L CA -0.336 54.180 54.840 -0.540 0.000 0.821 171 L CB 1.724 43.251 42.059 -0.888 0.000 1.279 171 L HN 0.608 nan 8.230 nan 0.000 0.412 172 E N 4.209 124.258 120.200 -0.251 0.000 2.216 172 E HA 0.532 4.882 4.350 -0.000 0.000 0.260 172 E C -1.446 175.107 176.600 -0.079 0.000 0.880 172 E CA -0.649 55.679 56.400 -0.120 0.000 0.765 172 E CB 2.413 32.156 29.700 0.072 0.000 1.174 172 E HN 0.313 nan 8.360 nan 0.000 0.417 173 V N 2.863 122.747 119.914 -0.050 0.000 2.384 173 V HA 0.205 4.325 4.120 -0.000 0.000 0.287 173 V C 0.015 176.175 176.094 0.110 0.000 1.020 173 V CA -0.773 61.576 62.300 0.081 0.000 0.850 173 V CB 1.549 33.484 31.823 0.187 0.000 0.987 173 V HN 0.662 nan 8.190 nan 0.000 0.436 174 E N 5.265 125.521 120.200 0.093 0.000 2.167 174 E HA 0.481 4.831 4.350 -0.000 0.000 0.284 174 E C -0.866 175.848 176.600 0.190 0.000 1.016 174 E CA -0.371 56.057 56.400 0.047 0.000 0.817 174 E CB 0.678 30.398 29.700 0.033 0.000 1.080 174 E HN 0.974 nan 8.360 nan 0.000 0.397 175 H N 0.222 119.486 119.070 0.323 0.000 2.977 175 H HA 0.395 4.951 4.556 -0.000 0.000 0.350 175 H C -1.004 174.399 175.328 0.125 0.000 1.238 175 H CA -1.015 55.225 56.048 0.320 0.000 1.124 175 H CB 0.286 30.143 29.762 0.158 0.000 1.866 175 H HN 0.144 nan 8.280 nan 0.000 0.550 176 V N 1.624 121.513 119.914 -0.042 0.000 2.599 176 V HA 0.024 4.144 4.120 -0.000 0.000 0.300 176 V C 1.071 177.147 176.094 -0.029 0.000 1.034 176 V CA -0.022 61.982 62.300 -0.494 0.000 1.115 176 V CB 0.045 31.604 31.823 -0.440 0.000 0.934 176 V HN 0.697 nan 8.190 nan 0.000 0.485 177 R N 6.933 127.365 120.500 -0.115 0.000 2.480 177 R HA 0.111 4.451 4.340 -0.000 0.000 0.303 177 R C -2.028 174.206 176.300 -0.110 0.000 0.985 177 R CA -1.040 55.043 56.100 -0.029 0.000 1.051 177 R CB 0.420 30.689 30.300 -0.053 0.000 0.935 177 R HN 0.571 nan 8.270 nan 0.000 0.410 178 P HA 0.021 nan 4.420 nan 0.000 0.271 178 P C -0.774 176.263 177.300 -0.439 0.000 1.218 178 P CA -0.223 62.756 63.100 -0.202 0.000 0.780 178 P CB 0.978 32.599 31.700 -0.132 0.000 0.901 179 T N 0.084 114.387 114.554 -0.419 0.000 2.913 179 T HA 0.592 4.942 4.350 -0.000 0.000 0.287 179 T C 0.171 174.549 174.700 -0.537 0.000 1.008 179 T CA -0.448 61.285 62.100 -0.613 0.000 1.067 179 T CB 0.166 68.865 68.868 -0.281 0.000 0.996 179 T HN 0.245 nan 8.240 nan 0.000 0.513 180 F N -0.829 119.111 119.950 -0.015 0.000 2.541 180 F HA 0.611 5.138 4.527 -0.000 0.000 0.331 180 F C 0.259 176.039 175.800 -0.033 0.000 1.057 180 F CA -2.129 55.855 58.000 -0.027 0.000 0.975 180 F CB 0.174 39.150 39.000 -0.040 0.000 1.246 180 F HN 0.375 nan 8.300 nan 0.000 0.484 181 D N 0.716 121.228 120.400 0.187 0.000 2.348 181 D HA 0.118 4.758 4.640 -0.000 0.000 0.253 181 D C -0.119 176.172 176.300 -0.015 0.000 1.161 181 D CA 0.277 54.328 54.000 0.086 0.000 0.876 181 D CB 0.824 41.648 40.800 0.040 0.000 1.160 181 D HN 0.504 nan 8.370 nan 0.000 0.459 182 D N 2.659 123.008 120.400 -0.085 0.000 2.433 182 D HA 0.074 4.714 4.640 -0.000 0.000 0.211 182 D C -0.316 175.547 176.300 -0.729 0.000 1.114 182 D CA 0.105 53.857 54.000 -0.414 0.000 0.837 182 D CB 0.465 40.944 40.800 -0.535 0.000 0.984 182 D HN 0.279 nan 8.370 nan 0.000 0.505 183 F N -0.248 119.675 119.950 -0.045 0.000 2.551 183 F HA 0.389 4.915 4.527 -0.000 0.000 0.316 183 F C 0.331 176.114 175.800 -0.027 0.000 1.089 183 F CA -1.161 56.840 58.000 0.002 0.000 0.915 183 F CB 1.261 40.293 39.000 0.053 0.000 1.186 183 F HN -0.323 nan 8.300 nan 0.000 0.456 184 F N 0.392 120.472 119.950 0.217 0.000 2.390 184 F HA 0.315 4.842 4.527 -0.000 0.000 0.307 184 F C 1.119 177.009 175.800 0.150 0.000 1.227 184 F CA -0.058 58.029 58.000 0.147 0.000 1.179 184 F CB 0.573 39.653 39.000 0.133 0.000 1.280 184 F HN 0.294 nan 8.300 nan 0.000 0.548 185 T N 3.243 118.002 114.554 0.342 0.000 2.919 185 T HA 0.126 4.476 4.350 -0.000 0.000 0.302 185 T C -1.785 173.035 174.700 0.201 0.000 1.031 185 T CA -0.797 61.427 62.100 0.208 0.000 1.127 185 T CB 0.681 69.642 68.868 0.155 0.000 0.952 185 T HN 0.335 nan 8.240 nan 0.000 0.540 186 P HA 0.092 nan 4.420 nan 0.000 0.254 186 P C 1.167 178.522 177.300 0.092 0.000 1.631 186 P CA -0.005 63.157 63.100 0.104 0.000 0.861 186 P CB -0.495 31.237 31.700 0.052 0.000 1.663 187 V N -3.055 116.930 119.914 0.118 0.000 2.302 187 V HA -0.119 4.001 4.120 -0.000 0.000 0.243 187 V C 1.604 177.787 176.094 0.149 0.000 1.036 187 V CA 0.255 62.618 62.300 0.104 0.000 1.020 187 V CB -2.115 29.761 31.823 0.089 0.000 0.657 187 V HN 0.139 nan 8.190 nan 0.000 0.453 188 Y N 3.706 124.002 120.300 -0.007 0.000 2.857 188 Y HA 0.169 4.719 4.550 -0.000 0.000 0.381 188 Y C 1.074 176.962 175.900 -0.019 0.000 1.369 188 Y CA 0.318 58.399 58.100 -0.031 0.000 1.801 188 Y CB -0.370 38.044 38.460 -0.076 0.000 1.271 188 Y HN 0.598 nan 8.280 nan 0.000 0.493 189 R N 0.000 120.612 120.500 0.187 0.000 2.786 189 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 189 R CA 0.000 56.106 56.100 0.011 0.000 0.921 189 R CB 0.000 30.200 30.300 -0.166 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535