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_4 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 0.000 177.578 177.584 -0.010 0.000 1.274 36 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 36 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 37 A N 1.100 123.914 122.820 -0.011 0.000 2.393 37 A HA 1.027 5.347 4.320 -0.000 0.000 0.306 37 A C 0.035 177.610 177.584 -0.015 0.000 1.050 37 A CA -0.155 51.874 52.037 -0.013 0.000 0.724 37 A CB 1.681 20.673 19.000 -0.013 0.000 1.248 37 A HN 2.553 nan 8.150 nan 0.000 0.424 38 G N 0.514 109.304 108.800 -0.017 0.000 2.658 38 G HA2 0.470 4.430 3.960 -0.000 0.000 0.301 38 G HA3 0.470 4.430 3.960 -0.000 0.000 0.301 38 G C -1.035 173.851 174.900 -0.023 0.000 1.481 38 G CA -0.655 44.434 45.100 -0.019 0.000 0.931 38 G HN 0.645 nan 8.290 nan 0.000 0.573 39 Q N 0.880 120.664 119.800 -0.027 0.000 2.414 39 Q HA 0.343 4.683 4.340 -0.000 0.000 0.286 39 Q C 1.436 177.415 176.000 -0.035 0.000 0.941 39 Q CA 0.391 56.174 55.803 -0.033 0.000 0.951 39 Q CB 0.751 29.467 28.738 -0.037 0.000 1.188 39 Q HN 0.635 nan 8.270 nan 0.000 0.418 40 G N 0.261 109.043 108.800 -0.030 0.000 3.371 40 G HA2 0.112 4.072 3.960 -0.000 0.000 0.248 40 G HA3 0.112 4.072 3.960 -0.000 0.000 0.248 40 G C -0.010 174.873 174.900 -0.029 0.000 1.161 40 G CA -0.324 44.759 45.100 -0.030 0.000 0.796 40 G HN 0.106 nan 8.290 nan 0.000 0.539 41 K N 0.159 120.540 120.400 -0.031 0.000 2.427 41 K HA 0.653 4.973 4.320 -0.000 0.000 0.252 41 K C -0.347 176.231 176.600 -0.036 0.000 0.931 41 K CA -0.720 55.550 56.287 -0.029 0.000 0.793 41 K CB 2.607 35.093 32.500 -0.023 0.000 1.211 41 K HN 0.074 nan 8.250 nan 0.000 0.426 42 A N 1.904 124.702 122.820 -0.036 0.000 2.287 42 A HA 0.413 4.733 4.320 -0.000 0.000 0.273 42 A C -0.308 177.255 177.584 -0.034 0.000 1.091 42 A CA -0.518 51.493 52.037 -0.043 0.000 0.817 42 A CB 0.207 19.181 19.000 -0.042 0.000 1.069 42 A HN 0.753 nan 8.150 nan 0.000 0.492 43 I N 0.296 120.844 120.570 -0.037 0.000 2.436 43 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 43 I C 0.306 176.410 176.117 -0.021 0.000 1.083 43 I CA 0.013 61.295 61.300 -0.030 0.000 1.372 43 I CB 0.106 38.086 38.000 -0.033 0.000 1.408 43 I HN 0.576 nan 8.210 nan 0.000 0.516 44 K N 6.403 126.792 120.400 -0.017 0.000 2.174 44 K HA 0.688 5.008 4.320 -0.000 0.000 0.275 44 K C -0.152 176.441 176.600 -0.011 0.000 1.015 44 K CA -0.519 55.763 56.287 -0.009 0.000 0.933 44 K CB 0.957 33.454 32.500 -0.005 0.000 1.025 44 K HN 0.850 nan 8.250 nan 0.000 0.463 45 A N 4.175 126.995 122.820 -0.000 0.000 2.406 45 A HA 0.243 4.563 4.320 -0.000 0.000 0.243 45 A C 0.409 177.992 177.584 -0.001 0.000 1.082 45 A CA -0.516 51.520 52.037 -0.001 0.000 0.786 45 A CB -0.197 18.823 19.000 0.032 0.000 1.029 45 A HN 0.838 nan 8.150 nan 0.000 0.495 46 I N -0.722 119.823 120.570 -0.041 0.000 2.764 46 I HA 0.582 4.752 4.170 -0.000 0.000 0.294 46 I C 0.697 176.874 176.117 0.101 0.000 1.045 46 I CA -0.682 60.599 61.300 -0.032 0.000 1.340 46 I CB 0.932 38.830 38.000 -0.169 0.000 1.436 46 I HN 0.733 nan 8.210 nan 0.000 0.567 47 A N 3.954 126.836 122.820 0.104 0.000 2.573 47 A HA 0.358 4.677 4.320 -0.000 0.000 0.250 47 A C 1.386 179.118 177.584 0.247 0.000 1.049 47 A CA 0.696 52.817 52.037 0.140 0.000 0.767 47 A CB -1.133 17.924 19.000 0.096 0.000 0.965 47 A HN 1.863 nan 8.150 nan 0.000 0.514 48 G N 1.051 109.960 108.800 0.182 0.000 2.195 48 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.246 48 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.246 48 G C 0.001 174.921 174.900 0.033 0.000 0.984 48 G CA 0.643 45.807 45.100 0.107 0.000 0.633 48 G HN 0.867 nan 8.290 nan 0.000 0.525 49 Y N 1.106 121.419 120.300 0.023 0.000 2.602 49 Y HA 0.736 5.286 4.550 -0.000 0.000 0.330 49 Y C 0.802 176.683 175.900 -0.031 0.000 1.114 49 Y CA -0.485 57.615 58.100 -0.000 0.000 1.182 49 Y CB 2.099 40.553 38.460 -0.009 0.000 1.305 49 Y HN 0.550 nan 8.280 nan 0.000 0.502 50 S N -0.036 115.690 115.700 0.044 0.000 2.720 50 S HA 0.798 5.268 4.470 -0.000 0.000 0.287 50 S C -1.413 173.092 174.600 -0.159 0.000 1.168 50 S CA -0.911 57.274 58.200 -0.026 0.000 0.832 50 S CB 1.576 64.777 63.200 0.002 0.000 1.166 50 S HN 0.455 nan 8.310 nan 0.000 0.493 51 I N 1.674 122.197 120.570 -0.078 0.000 2.410 51 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 51 I C -0.544 175.599 176.117 0.044 0.000 1.009 51 I CA -0.436 60.831 61.300 -0.054 0.000 1.111 51 I CB 2.075 40.082 38.000 0.013 0.000 1.262 51 I HN 0.559 nan 8.210 nan 0.000 0.443 52 S N 6.305 122.080 115.700 0.126 0.000 2.480 52 S HA 0.489 4.959 4.470 -0.000 0.000 0.286 52 S C -0.426 174.366 174.600 0.320 0.000 1.180 52 S CA -0.771 57.628 58.200 0.332 0.000 1.075 52 S CB 0.925 64.481 63.200 0.594 0.000 0.996 52 S HN 0.435 nan 8.310 nan 0.000 0.487 53 K N 2.088 122.679 120.400 0.318 0.000 2.316 53 K HA 0.692 5.012 4.320 -0.000 0.000 0.251 53 K C -1.074 175.764 176.600 0.397 0.000 0.934 53 K CA -0.831 55.588 56.287 0.220 0.000 0.802 53 K CB 1.994 34.600 32.500 0.177 0.000 1.171 53 K HN 0.756 nan 8.250 nan 0.000 0.426 54 W N 0.752 122.095 121.300 0.071 0.000 2.989 54 W HA 0.375 5.035 4.660 -0.000 0.000 0.344 54 W C -1.406 175.092 176.519 -0.034 0.000 1.233 54 W CA -0.796 56.566 57.345 0.028 0.000 1.187 54 W CB 0.525 29.993 29.460 0.013 0.000 1.443 54 W HN 0.651 nan 8.180 nan 0.000 0.573 55 E N 1.521 121.848 120.200 0.212 0.000 2.404 55 E HA 0.890 5.240 4.350 -0.000 0.000 0.264 55 E C -1.336 175.279 176.600 0.025 0.000 0.946 55 E CA -1.590 54.760 56.400 -0.083 0.000 0.806 55 E CB 2.230 31.741 29.700 -0.315 0.000 1.334 55 E HN 0.990 nan 8.360 nan 0.000 0.429 56 A N 0.624 123.372 122.820 -0.119 0.000 2.513 56 A HA 0.470 4.790 4.320 -0.000 0.000 0.296 56 A C -0.986 176.530 177.584 -0.113 0.000 1.052 56 A CA -0.654 51.348 52.037 -0.059 0.000 0.714 56 A CB 1.979 20.970 19.000 -0.015 0.000 1.279 56 A HN 0.380 nan 8.150 nan 0.000 0.397 57 S N 0.855 116.508 115.700 -0.078 0.000 2.586 57 S HA 0.613 5.083 4.470 -0.000 0.000 0.274 57 S C 0.889 175.456 174.600 -0.056 0.000 1.281 57 S CA 0.313 58.468 58.200 -0.075 0.000 1.035 57 S CB 0.501 63.670 63.200 -0.053 0.000 0.962 57 S HN 1.754 nan 8.310 nan 0.000 0.512 58 S N 3.277 118.947 115.700 -0.050 0.000 2.614 58 S HA 0.407 4.876 4.470 -0.000 0.000 0.265 58 S C -0.712 173.873 174.600 -0.024 0.000 1.303 58 S CA -0.650 57.530 58.200 -0.033 0.000 1.000 58 S CB 0.483 63.669 63.200 -0.023 0.000 0.935 58 S HN 0.702 nan 8.310 nan 0.000 0.551 59 D N 0.646 121.035 120.400 -0.018 0.000 2.228 59 D HA 0.537 5.177 4.640 -0.000 0.000 0.247 59 D C 0.273 176.565 176.300 -0.013 0.000 0.995 59 D CA -0.291 53.700 54.000 -0.015 0.000 0.903 59 D CB 1.714 42.506 40.800 -0.013 0.000 1.205 59 D HN 0.874 nan 8.370 nan 0.000 0.459 60 A N 1.367 124.179 122.820 -0.012 0.000 2.615 60 A HA 0.197 4.516 4.320 -0.000 0.000 0.230 60 A C 0.134 177.709 177.584 -0.016 0.000 1.062 60 A CA 0.416 52.444 52.037 -0.014 0.000 0.758 60 A CB 0.077 19.069 19.000 -0.013 0.000 0.995 60 A HN 0.630 nan 8.150 nan 0.000 0.511 61 I N 1.281 121.836 120.570 -0.025 0.000 2.610 61 I HA 0.433 4.602 4.170 -0.000 0.000 0.289 61 I C 0.225 176.310 176.117 -0.053 0.000 1.163 61 I CA -0.328 60.951 61.300 -0.035 0.000 1.044 61 I CB 2.052 40.028 38.000 -0.039 0.000 1.251 61 I HN 0.884 nan 8.210 nan 0.000 0.424 62 T N 4.130 118.654 114.554 -0.050 0.000 2.904 62 T HA 0.669 5.019 4.350 -0.000 0.000 0.290 62 T C 0.610 175.254 174.700 -0.093 0.000 1.018 62 T CA -0.326 61.741 62.100 -0.055 0.000 1.075 62 T CB 1.414 70.263 68.868 -0.032 0.000 0.986 62 T HN 0.868 nan 8.240 nan 0.000 0.523 63 A N 2.862 125.629 122.820 -0.089 0.000 2.603 63 A HA 0.235 4.555 4.320 -0.000 0.000 0.235 63 A C 1.336 178.844 177.584 -0.127 0.000 1.035 63 A CA 0.023 51.990 52.037 -0.117 0.000 0.755 63 A CB -0.488 18.472 19.000 -0.066 0.000 0.954 63 A HN 0.997 nan 8.150 nan 0.000 0.511 64 K N -1.522 118.743 120.400 -0.225 0.000 3.495 64 K HA -0.262 4.058 4.320 -0.000 0.000 0.315 64 K C 0.576 177.137 176.600 -0.065 0.000 1.301 64 K CA 1.551 57.764 56.287 -0.123 0.000 0.985 64 K CB -2.804 29.724 32.500 0.046 0.000 1.244 64 K HN 1.604 nan 8.250 nan 0.000 0.433 65 A N 0.840 123.578 122.820 -0.135 0.000 2.296 65 A HA 0.533 4.852 4.320 -0.000 0.000 0.264 65 A C 0.253 177.859 177.584 0.036 0.000 1.097 65 A CA 0.453 52.479 52.037 -0.019 0.000 0.811 65 A CB 0.526 19.511 19.000 -0.025 0.000 1.072 65 A HN 0.166 nan 8.150 nan 0.000 0.495 66 T N 2.296 116.935 114.554 0.141 0.000 3.089 66 T HA 0.266 4.616 4.350 -0.000 0.000 0.340 66 T C -0.671 174.163 174.700 0.223 0.000 1.008 66 T CA -0.599 61.655 62.100 0.255 0.000 1.096 66 T CB 0.089 69.184 68.868 0.377 0.000 1.024 66 T HN 0.654 nan 8.240 nan 0.000 0.477 67 N N 1.843 120.638 118.700 0.159 0.000 2.399 67 N HA 0.588 5.328 4.740 -0.000 0.000 0.250 67 N C -0.049 175.517 175.510 0.093 0.000 1.272 67 N CA -0.528 52.582 53.050 0.099 0.000 0.928 67 N CB 0.518 39.033 38.487 0.047 0.000 1.158 67 N HN 0.730 nan 8.380 nan 0.000 0.463 68 A N 1.164 123.977 122.820 -0.010 0.000 3.127 68 A HA 0.287 4.607 4.320 -0.000 0.000 0.319 68 A C 0.133 177.588 177.584 -0.214 0.000 1.104 68 A CA -0.728 51.182 52.037 -0.211 0.000 0.802 68 A CB -0.299 18.570 19.000 -0.218 0.000 1.193 68 A HN 0.625 nan 8.150 nan 0.000 0.479 69 M N 0.594 120.089 119.600 -0.174 0.000 2.226 69 M HA 0.597 5.077 4.480 -0.000 0.000 0.324 69 M C 0.142 176.343 176.300 -0.166 0.000 1.112 69 M CA 0.052 55.275 55.300 -0.129 0.000 1.176 69 M CB 0.471 33.020 32.600 -0.085 0.000 1.430 69 M HN 0.523 nan 8.290 nan 0.000 0.462 70 S N 0.752 116.385 115.700 -0.111 0.000 2.621 70 S HA 0.728 5.198 4.470 -0.000 0.000 0.302 70 S C -0.432 174.138 174.600 -0.051 0.000 1.093 70 S CA -0.987 57.152 58.200 -0.103 0.000 1.017 70 S CB 1.369 64.517 63.200 -0.086 0.000 1.077 70 S HN 0.558 nan 8.310 nan 0.000 0.517 71 I N 2.063 122.610 120.570 -0.038 0.000 2.496 71 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 71 I C 0.314 176.446 176.117 0.025 0.000 1.080 71 I CA 0.654 61.981 61.300 0.045 0.000 1.404 71 I CB 0.666 38.690 38.000 0.040 0.000 1.403 71 I HN 0.698 nan 8.210 nan 0.000 0.539 72 T N 7.241 121.822 114.554 0.045 0.000 2.864 72 T HA 0.478 4.828 4.350 -0.000 0.000 0.310 72 T C -0.128 174.366 174.700 -0.343 0.000 1.040 72 T CA -0.647 61.386 62.100 -0.110 0.000 0.977 72 T CB 0.500 69.302 68.868 -0.110 0.000 0.976 72 T HN 0.080 nan 8.240 nan 0.000 0.459 73 L N 4.667 125.668 121.223 -0.369 0.000 2.483 73 L HA 0.294 4.634 4.340 -0.000 0.000 0.275 73 L C -1.924 174.546 176.870 -0.667 0.000 1.220 73 L CA -1.272 53.185 54.840 -0.638 0.000 0.833 73 L CB -0.478 41.352 42.059 -0.381 0.000 1.102 73 L HN 0.376 nan 8.230 nan 0.000 0.490 74 P HA 0.058 nan 4.420 nan 0.000 0.275 74 P C 0.621 177.773 177.300 -0.247 0.000 1.228 74 P CA -0.266 62.552 63.100 -0.470 0.000 0.786 74 P CB 0.442 31.904 31.700 -0.396 0.000 0.927 75 H N 2.710 121.660 119.070 -0.200 0.000 2.292 75 H HA -0.234 4.321 4.556 -0.000 0.000 0.292 75 H C 0.955 176.214 175.328 -0.116 0.000 1.100 75 H CA 2.427 58.392 56.048 -0.138 0.000 1.238 75 H CB -0.060 29.645 29.762 -0.095 0.000 1.355 75 H HN 0.448 nan 8.280 nan 0.000 0.484 76 E N 0.371 120.623 120.200 0.086 0.000 2.267 76 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 76 E C 2.245 178.810 176.600 -0.058 0.000 0.998 76 E CA 0.815 57.244 56.400 0.049 0.000 0.830 76 E CB -0.214 29.515 29.700 0.048 0.000 0.751 76 E HN 0.506 nan 8.360 nan 0.000 0.491 77 L N -0.202 120.940 121.223 -0.136 0.000 2.640 77 L HA 0.159 4.499 4.340 -0.000 0.000 0.230 77 L C 1.340 178.085 176.870 -0.208 0.000 1.123 77 L CA 0.035 54.765 54.840 -0.184 0.000 0.900 77 L CB 0.280 42.206 42.059 -0.221 0.000 1.146 77 L HN -0.013 nan 8.230 nan 0.000 0.484 78 S N -0.269 115.284 115.700 -0.245 0.000 2.522 78 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 78 S C 1.167 175.645 174.600 -0.204 0.000 0.986 78 S CA 0.283 58.329 58.200 -0.256 0.000 0.929 78 S CB -0.188 62.795 63.200 -0.362 0.000 0.769 78 S HN 0.570 nan 8.310 nan 0.000 0.529 79 S N 1.307 116.904 115.700 -0.172 0.000 2.584 79 S HA 0.192 4.662 4.470 -0.000 0.000 0.270 79 S C 0.873 175.409 174.600 -0.108 0.000 1.346 79 S CA -0.457 57.669 58.200 -0.123 0.000 1.018 79 S CB 0.719 63.864 63.200 -0.090 0.000 0.899 79 S HN 0.076 nan 8.310 nan 0.000 0.542 80 E N 1.106 121.256 120.200 -0.085 0.000 2.077 80 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 80 E C 1.860 178.415 176.600 -0.074 0.000 0.989 80 E CA 1.327 57.683 56.400 -0.074 0.000 0.800 80 E CB -0.286 29.380 29.700 -0.057 0.000 0.746 80 E HN 0.767 nan 8.360 nan 0.000 0.452 81 K N 0.590 120.947 120.400 -0.073 0.000 2.103 81 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 81 K C 1.470 178.010 176.600 -0.100 0.000 1.048 81 K CA 1.572 57.812 56.287 -0.078 0.000 0.930 81 K CB -0.127 32.329 32.500 -0.074 0.000 0.716 81 K HN 0.066 nan 8.250 nan 0.000 0.444 82 N N 0.344 118.974 118.700 -0.116 0.000 2.251 82 N HA -0.042 4.698 4.740 -0.000 0.000 0.181 82 N C 1.034 176.456 175.510 -0.146 0.000 1.019 82 N CA 0.836 53.797 53.050 -0.148 0.000 0.862 82 N CB -0.072 38.316 38.487 -0.165 0.000 0.992 82 N HN 0.193 nan 8.380 nan 0.000 0.429 83 K N 1.013 121.337 120.400 -0.126 0.000 2.589 83 K HA -0.090 4.230 4.320 -0.000 0.000 0.195 83 K C 0.414 176.965 176.600 -0.082 0.000 1.042 83 K CA 0.783 57.005 56.287 -0.108 0.000 0.940 83 K CB 0.005 32.447 32.500 -0.097 0.000 0.776 83 K HN 0.378 nan 8.250 nan 0.000 0.487 84 E N 0.078 120.229 120.200 -0.082 0.000 2.583 84 E HA 0.121 4.470 4.350 -0.000 0.000 0.213 84 E C -0.509 176.057 176.600 -0.056 0.000 0.989 84 E CA -0.224 56.142 56.400 -0.057 0.000 0.991 84 E CB 0.515 30.184 29.700 -0.051 0.000 1.040 84 E HN 0.144 nan 8.360 nan 0.000 0.481 85 L N 2.257 123.430 121.223 -0.084 0.000 2.410 85 L HA 0.136 4.476 4.340 -0.000 0.000 0.273 85 L C 0.524 177.390 176.870 -0.008 0.000 1.152 85 L CA 0.048 54.840 54.840 -0.079 0.000 0.855 85 L CB 0.448 42.416 42.059 -0.151 0.000 1.129 85 L HN -0.136 nan 8.230 nan 0.000 0.463 86 K N 2.426 122.841 120.400 0.025 0.000 2.350 86 K HA 0.274 4.594 4.320 -0.000 0.000 0.279 86 K C -0.527 176.222 176.600 0.248 0.000 1.027 86 K CA -0.462 55.894 56.287 0.115 0.000 0.969 86 K CB 1.396 33.969 32.500 0.123 0.000 0.954 86 K HN 0.283 nan 8.250 nan 0.000 0.474 87 V N 2.156 122.219 119.914 0.249 0.000 2.785 87 V HA 0.212 4.332 4.120 -0.000 0.000 0.300 87 V C 1.051 177.316 176.094 0.284 0.000 1.062 87 V CA 0.076 62.555 62.300 0.297 0.000 1.029 87 V CB 1.525 33.484 31.823 0.227 0.000 1.024 87 V HN 1.078 nan 8.190 nan 0.000 0.477 88 G N 3.631 112.564 108.800 0.222 0.000 2.583 88 G HA2 0.289 4.249 3.960 -0.000 0.000 0.214 88 G HA3 0.289 4.249 3.960 -0.000 0.000 0.214 88 G C 0.191 175.130 174.900 0.065 0.000 2.072 88 G CA -0.465 44.651 45.100 0.026 0.000 0.745 88 G HN 0.534 nan 8.290 nan 0.000 0.762 89 R N -1.054 119.471 120.500 0.042 0.000 2.674 89 R HA 0.678 5.018 4.340 -0.000 0.000 0.266 89 R C -1.367 175.028 176.300 0.158 0.000 1.016 89 R CA -0.461 55.695 56.100 0.092 0.000 1.062 89 R CB 2.239 32.561 30.300 0.036 0.000 1.142 89 R HN 0.171 nan 8.270 nan 0.000 0.517 90 V N 2.543 122.598 119.914 0.235 0.000 2.686 90 V HA 0.349 4.468 4.120 -0.000 0.000 0.306 90 V C -1.259 175.013 176.094 0.297 0.000 1.065 90 V CA -0.825 61.623 62.300 0.246 0.000 0.894 90 V CB 1.899 33.910 31.823 0.313 0.000 1.004 90 V HN 0.468 nan 8.190 nan 0.000 0.424 91 L N 5.355 126.697 121.223 0.198 0.000 2.346 91 L HA 0.826 5.165 4.340 -0.000 0.000 0.274 91 L C -1.143 175.864 176.870 0.229 0.000 1.007 91 L CA -0.334 54.640 54.840 0.223 0.000 0.818 91 L CB 1.740 43.902 42.059 0.172 0.000 1.284 91 L HN 0.694 nan 8.230 nan 0.000 0.424 92 L N 5.434 126.829 121.223 0.287 0.000 2.438 92 L HA 0.667 5.007 4.340 -0.000 0.000 0.270 92 L C -1.734 175.330 176.870 0.324 0.000 0.972 92 L CA -0.294 54.681 54.840 0.226 0.000 0.831 92 L CB 1.283 43.483 42.059 0.236 0.000 1.273 92 L HN 0.858 nan 8.230 nan 0.000 0.405 93 W N 4.401 125.755 121.300 0.089 0.000 3.029 93 W HA 0.656 5.316 4.660 -0.000 0.000 0.339 93 W C -2.421 174.187 176.519 0.149 0.000 1.198 93 W CA -1.181 56.219 57.345 0.093 0.000 1.148 93 W CB 1.122 30.608 29.460 0.044 0.000 1.451 93 W HN 0.306 nan 8.180 nan 0.000 0.564 94 L N 1.794 123.246 121.223 0.382 0.000 2.346 94 L HA 0.794 5.133 4.340 -0.000 0.000 0.274 94 L C 0.425 177.484 176.870 0.315 0.000 1.007 94 L CA -0.911 54.056 54.840 0.211 0.000 0.818 94 L CB 2.004 44.163 42.059 0.166 0.000 1.284 94 L HN 0.679 nan 8.230 nan 0.000 0.424 95 G N 3.483 112.395 108.800 0.187 0.000 2.533 95 G HA2 0.674 4.634 3.960 -0.000 0.000 0.310 95 G HA3 0.674 4.634 3.960 -0.000 0.000 0.310 95 G C -0.785 174.190 174.900 0.126 0.000 1.266 95 G CA -0.353 44.888 45.100 0.233 0.000 0.967 95 G HN 0.351 nan 8.290 nan 0.000 0.493 96 L N 2.085 123.382 121.223 0.124 0.000 2.322 96 L HA 0.539 4.879 4.340 -0.000 0.000 0.269 96 L C -0.186 176.725 176.870 0.069 0.000 1.012 96 L CA -1.382 53.506 54.840 0.079 0.000 0.815 96 L CB 1.690 43.794 42.059 0.074 0.000 1.295 96 L HN 0.095 nan 8.230 nan 0.000 0.438 97 L N 1.977 123.229 121.223 0.048 0.000 2.426 97 L HA 0.164 4.504 4.340 -0.000 0.000 0.271 97 L C -1.263 175.631 176.870 0.040 0.000 1.169 97 L CA -1.232 53.632 54.840 0.041 0.000 0.836 97 L CB 0.432 42.508 42.059 0.028 0.000 1.112 97 L HN 0.353 nan 8.230 nan 0.000 0.465 98 P HA -0.181 nan 4.420 nan 0.000 0.217 98 P C 1.682 178.998 177.300 0.028 0.000 1.151 98 P CA 1.613 64.734 63.100 0.035 0.000 0.849 98 P CB 0.282 32.000 31.700 0.031 0.000 0.787 99 S N -1.158 114.556 115.700 0.023 0.000 2.382 99 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 99 S C 1.057 175.667 174.600 0.017 0.000 1.027 99 S CA 0.456 58.666 58.200 0.018 0.000 0.991 99 S CB -1.736 61.472 63.200 0.014 0.000 0.823 99 S HN -0.075 nan 8.310 nan 0.000 0.469 100 V N 3.303 123.228 119.914 0.019 0.000 2.707 100 V HA 0.214 4.334 4.120 -0.000 0.000 0.291 100 V C 0.896 177.000 176.094 0.017 0.000 1.002 100 V CA 0.346 62.656 62.300 0.016 0.000 1.200 100 V CB -1.891 29.946 31.823 0.023 0.000 0.854 100 V HN 0.692 nan 8.190 nan 0.000 0.462 101 A N 4.762 127.588 122.820 0.010 0.000 2.256 101 A HA 0.966 5.285 4.320 -0.000 0.000 0.318 101 A C 0.791 178.378 177.584 0.006 0.000 1.103 101 A CA 0.279 52.322 52.037 0.010 0.000 0.860 101 A CB 1.058 20.062 19.000 0.006 0.000 1.182 101 A HN 2.098 nan 8.150 nan 0.000 0.501 102 G N -0.377 108.430 108.800 0.011 0.000 2.548 102 G HA2 0.056 4.016 3.960 -0.000 0.000 0.208 102 G HA3 0.056 4.016 3.960 -0.000 0.000 0.208 102 G C -0.301 174.617 174.900 0.029 0.000 1.308 102 G CA 0.014 45.120 45.100 0.011 0.000 0.924 102 G HN 1.068 nan 8.290 nan 0.000 0.540 103 R N -0.360 120.166 120.500 0.043 0.000 2.561 103 R HA 0.647 4.987 4.340 -0.000 0.000 0.297 103 R C -0.555 175.811 176.300 0.110 0.000 0.969 103 R CA -0.936 55.214 56.100 0.083 0.000 0.879 103 R CB 0.799 31.164 30.300 0.109 0.000 1.178 103 R HN 0.505 nan 8.270 nan 0.000 0.445 104 I N 3.452 124.093 120.570 0.119 0.000 2.493 104 I HA 0.464 4.633 4.170 -0.000 0.000 0.298 104 I C -0.321 175.917 176.117 0.202 0.000 0.998 104 I CA -0.773 60.616 61.300 0.149 0.000 1.137 104 I CB 1.701 39.766 38.000 0.109 0.000 1.310 104 I HN 0.592 nan 8.210 nan 0.000 0.445 105 K N 3.533 124.101 120.400 0.280 0.000 2.477 105 K HA 0.924 5.244 4.320 -0.000 0.000 0.255 105 K C -1.212 175.686 176.600 0.495 0.000 0.952 105 K CA -0.753 55.721 56.287 0.312 0.000 0.826 105 K CB 3.276 35.856 32.500 0.134 0.000 1.331 105 K HN 0.784 nan 8.250 nan 0.000 0.437 106 A N 0.674 123.800 122.820 0.510 0.000 2.606 106 A HA 0.857 5.176 4.320 -0.000 0.000 0.293 106 A C -1.344 176.382 177.584 0.237 0.000 1.082 106 A CA -0.708 51.564 52.037 0.392 0.000 0.685 106 A CB 0.939 20.082 19.000 0.238 0.000 1.284 106 A HN 1.051 nan 8.150 nan 0.000 0.408 107 C N -1.305 118.042 119.300 0.079 0.000 3.231 107 C HA 0.771 5.231 4.460 -0.000 0.000 0.343 107 C C -1.425 173.610 174.990 0.075 0.000 1.349 107 C CA -0.688 58.387 59.018 0.095 0.000 1.209 107 C CB 0.621 28.307 27.740 -0.089 0.000 1.475 107 C HN 1.108 nan 8.230 nan 0.000 0.460 108 V N 1.770 121.735 119.914 0.085 0.000 2.409 108 V HA 0.892 5.012 4.120 -0.000 0.000 0.291 108 V C 0.509 176.638 176.094 0.059 0.000 1.020 108 V CA 0.821 63.087 62.300 -0.056 0.000 0.848 108 V CB 0.921 32.546 31.823 -0.330 0.000 0.990 108 V HN 1.686 nan 8.190 nan 0.000 0.430 109 A N 3.978 126.884 122.820 0.143 0.000 2.588 109 A HA 0.761 5.081 4.320 -0.000 0.000 0.290 109 A C -0.671 177.031 177.584 0.197 0.000 1.136 109 A CA -0.833 51.311 52.037 0.178 0.000 0.681 109 A CB 1.150 20.203 19.000 0.088 0.000 1.282 109 A HN 0.691 nan 8.150 nan 0.000 0.421 110 E N 0.795 121.087 120.200 0.153 0.000 2.409 110 E HA 0.195 4.545 4.350 -0.000 0.000 0.257 110 E C -0.672 176.031 176.600 0.172 0.000 1.150 110 E CA -0.363 56.111 56.400 0.123 0.000 0.942 110 E CB 0.395 30.149 29.700 0.090 0.000 0.979 110 E HN 0.432 nan 8.360 nan 0.000 0.447 111 K N 1.821 122.304 120.400 0.138 0.000 2.504 111 K HA -0.112 4.208 4.320 -0.000 0.000 0.278 111 K C -0.160 176.531 176.600 0.151 0.000 1.025 111 K CA 0.614 57.006 56.287 0.175 0.000 1.093 111 K CB 0.215 32.769 32.500 0.091 0.000 0.873 111 K HN 0.252 nan 8.250 nan 0.000 0.483 112 Q N 1.563 121.484 119.800 0.202 0.000 2.266 112 Q HA 0.379 4.719 4.340 -0.000 0.000 0.261 112 Q C 0.384 176.422 176.000 0.062 0.000 0.985 112 Q CA -0.040 55.791 55.803 0.047 0.000 0.873 112 Q CB 1.821 30.461 28.738 -0.164 0.000 1.306 112 Q HN 0.662 nan 8.270 nan 0.000 0.447 113 A N 2.702 125.539 122.820 0.028 0.000 1.898 113 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 113 A C 0.405 178.011 177.584 0.036 0.000 1.181 113 A CA 1.208 53.265 52.037 0.033 0.000 0.620 113 A CB 0.061 19.072 19.000 0.019 0.000 0.819 113 A HN 0.572 nan 8.150 nan 0.000 0.442 114 Q N -1.875 117.933 119.800 0.014 0.000 2.327 114 Q HA 0.691 5.031 4.340 -0.000 0.000 0.270 114 Q C 0.562 176.556 176.000 -0.010 0.000 1.022 114 Q CA 0.293 56.108 55.803 0.019 0.000 0.773 114 Q CB 1.539 30.283 28.738 0.011 0.000 1.251 114 Q HN 0.283 nan 8.270 nan 0.000 0.457 115 A N 3.840 126.698 122.820 0.063 0.000 1.869 115 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 115 A C 1.542 179.138 177.584 0.020 0.000 1.203 115 A CA 1.873 53.958 52.037 0.079 0.000 0.638 115 A CB -0.499 18.676 19.000 0.291 0.000 0.831 115 A HN 0.871 nan 8.150 nan 0.000 0.450 116 E N -0.499 119.769 120.200 0.114 0.000 2.136 116 E HA -0.317 4.033 4.350 -0.000 0.000 0.208 116 E C 2.265 178.935 176.600 0.118 0.000 1.035 116 E CA 1.621 58.099 56.400 0.130 0.000 0.838 116 E CB -0.622 29.118 29.700 0.067 0.000 0.748 116 E HN 0.634 nan 8.360 nan 0.000 0.459 117 A N 1.133 123.960 122.820 0.011 0.000 2.076 117 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 117 A C 2.395 179.930 177.584 -0.081 0.000 1.160 117 A CA 1.775 53.798 52.037 -0.022 0.000 0.653 117 A CB -0.470 18.504 19.000 -0.043 0.000 0.801 117 A HN 0.304 nan 8.150 nan 0.000 0.455 118 A N -0.463 122.203 122.820 -0.257 0.000 1.917 118 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 118 A C 1.810 179.233 177.584 -0.268 0.000 1.182 118 A CA 1.692 53.457 52.037 -0.453 0.000 0.633 118 A CB -0.895 17.460 19.000 -1.075 0.000 0.819 118 A HN 0.531 nan 8.150 nan 0.000 0.448 119 F N 0.071 119.954 119.950 -0.111 0.000 2.408 119 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 119 F C 2.541 178.313 175.800 -0.046 0.000 1.090 119 F CA 1.496 59.466 58.000 -0.050 0.000 1.427 119 F CB -0.266 38.692 39.000 -0.069 0.000 1.070 119 F HN 0.343 nan 8.300 nan 0.000 0.549 120 Q N -0.464 119.390 119.800 0.089 0.000 2.398 120 Q HA 0.004 4.344 4.340 -0.000 0.000 0.204 120 Q C 1.894 177.903 176.000 0.014 0.000 0.932 120 Q CA 1.164 56.993 55.803 0.043 0.000 0.916 120 Q CB 0.335 29.085 28.738 0.020 0.000 1.024 120 Q HN 0.502 nan 8.270 nan 0.000 0.504 121 V N -4.556 115.355 119.914 -0.005 0.000 3.548 121 V HA 0.439 4.559 4.120 -0.000 0.000 0.279 121 V C 0.762 176.857 176.094 0.003 0.000 1.446 121 V CA -0.129 62.166 62.300 -0.008 0.000 1.023 121 V CB 0.018 31.829 31.823 -0.019 0.000 0.820 121 V HN 0.047 nan 8.190 nan 0.000 0.438 122 A N 1.108 123.929 122.820 0.001 0.000 2.540 122 A HA 0.462 4.781 4.320 -0.000 0.000 0.239 122 A C 0.894 178.522 177.584 0.074 0.000 1.061 122 A CA 0.051 52.125 52.037 0.062 0.000 0.758 122 A CB -0.012 19.011 19.000 0.037 0.000 0.991 122 A HN 0.539 nan 8.150 nan 0.000 0.502 123 L N 0.919 122.211 121.223 0.115 0.000 2.610 123 L HA 0.263 4.602 4.340 -0.000 0.000 0.232 123 L C 0.936 177.743 176.870 -0.104 0.000 1.149 123 L CA 0.841 55.689 54.840 0.014 0.000 0.872 123 L CB -0.875 41.184 42.059 -0.001 0.000 0.992 123 L HN 0.850 nan 8.230 nan 0.000 0.447 124 A N -0.620 122.129 122.820 -0.119 0.000 2.590 124 A HA 0.652 4.972 4.320 -0.000 0.000 0.296 124 A C -1.362 176.164 177.584 -0.096 0.000 1.050 124 A CA -0.426 51.438 52.037 -0.288 0.000 0.697 124 A CB 1.497 20.008 19.000 -0.815 0.000 1.277 124 A HN -0.205 nan 8.150 nan 0.000 0.411 125 V N 0.820 120.719 119.914 -0.024 0.000 2.733 125 V HA 0.712 4.832 4.120 -0.000 0.000 0.306 125 V C 0.412 176.572 176.094 0.111 0.000 1.084 125 V CA -0.213 62.152 62.300 0.109 0.000 0.905 125 V CB 1.744 33.684 31.823 0.194 0.000 1.010 125 V HN 1.794 nan 8.190 nan 0.000 0.424 126 A N 2.875 125.794 122.820 0.165 0.000 2.354 126 A HA 0.637 4.957 4.320 -0.000 0.000 0.281 126 A C -0.381 177.306 177.584 0.172 0.000 1.174 126 A CA 0.011 52.143 52.037 0.158 0.000 0.828 126 A CB 0.243 19.357 19.000 0.190 0.000 1.099 126 A HN 0.796 nan 8.150 nan 0.000 0.516 127 D N 2.042 122.520 120.400 0.129 0.000 2.620 127 D HA 0.229 4.869 4.640 -0.000 0.000 0.252 127 D C 1.161 177.520 176.300 0.097 0.000 1.207 127 D CA 0.215 54.285 54.000 0.116 0.000 0.884 127 D CB 1.676 42.527 40.800 0.084 0.000 1.262 127 D HN 0.412 nan 8.370 nan 0.000 0.552 128 S N 1.811 117.573 115.700 0.104 0.000 2.465 128 S HA -0.186 4.284 4.470 -0.000 0.000 0.241 128 S C 1.583 176.222 174.600 0.065 0.000 1.000 128 S CA 1.372 59.625 58.200 0.089 0.000 0.964 128 S CB -0.276 62.978 63.200 0.090 0.000 0.763 128 S HN 0.382 nan 8.310 nan 0.000 0.512 129 S N 0.362 116.097 115.700 0.057 0.000 2.528 129 S HA 0.231 4.701 4.470 -0.000 0.000 0.219 129 S C 0.702 175.321 174.600 0.032 0.000 0.985 129 S CA -0.442 57.782 58.200 0.041 0.000 0.914 129 S CB -0.112 63.109 63.200 0.035 0.000 0.776 129 S HN 0.276 nan 8.310 nan 0.000 0.526 130 K N 1.490 121.911 120.400 0.035 0.000 2.098 130 K HA 0.340 4.660 4.320 -0.000 0.000 0.244 130 K C 1.014 177.626 176.600 0.020 0.000 1.014 130 K CA -0.560 55.742 56.287 0.024 0.000 0.917 130 K CB 0.346 32.861 32.500 0.025 0.000 1.072 130 K HN 0.029 nan 8.250 nan 0.000 0.477 131 E N 0.384 120.590 120.200 0.010 0.000 2.072 131 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 131 E C 0.176 176.776 176.600 0.001 0.000 0.985 131 E CA 0.994 57.395 56.400 0.003 0.000 0.801 131 E CB 0.173 29.870 29.700 -0.006 0.000 0.750 131 E HN 0.195 nan 8.360 nan 0.000 0.452 132 V N 2.144 122.059 119.914 0.000 0.000 2.311 132 V HA 0.124 4.244 4.120 -0.000 0.000 0.275 132 V C 0.176 176.285 176.094 0.024 0.000 1.022 132 V CA -0.401 61.897 62.300 -0.004 0.000 0.830 132 V CB 1.678 33.489 31.823 -0.020 0.000 1.012 132 V HN -0.175 nan 8.190 nan 0.000 0.452 133 V N 5.040 124.984 119.914 0.049 0.000 2.071 133 V HA 0.689 4.809 4.120 -0.000 0.000 0.254 133 V C 0.624 176.802 176.094 0.141 0.000 1.456 133 V CA 0.364 62.723 62.300 0.097 0.000 1.383 133 V CB -0.312 31.585 31.823 0.124 0.000 1.433 133 V HN 0.983 nan 8.190 nan 0.000 0.499 134 A N 2.656 125.540 122.820 0.107 0.000 2.610 134 A HA 0.965 5.285 4.320 -0.000 0.000 0.291 134 A C -0.801 176.826 177.584 0.072 0.000 1.086 134 A CA -0.202 51.919 52.037 0.139 0.000 0.677 134 A CB 1.826 20.887 19.000 0.102 0.000 1.278 134 A HN 1.018 nan 8.150 nan 0.000 0.414 135 A N 0.643 123.510 122.820 0.079 0.000 2.375 135 A HA 0.660 4.980 4.320 -0.000 0.000 0.291 135 A C -0.745 176.758 177.584 -0.136 0.000 1.160 135 A CA -0.324 51.664 52.037 -0.081 0.000 0.747 135 A CB 0.720 19.698 19.000 -0.037 0.000 1.170 135 A HN 1.563 nan 8.150 nan 0.000 0.458 136 M N 3.458 122.922 119.600 -0.227 0.000 2.047 136 M HA 0.524 5.004 4.480 -0.000 0.000 0.342 136 M C -1.941 174.208 176.300 -0.252 0.000 1.058 136 M CA -0.531 54.693 55.300 -0.127 0.000 0.991 136 M CB -0.235 32.325 32.600 -0.067 0.000 1.474 136 M HN 0.485 nan 8.290 nan 0.000 0.419 137 Y N 4.215 124.534 120.300 0.033 0.000 2.600 137 Y HA 0.254 4.804 4.550 -0.000 0.000 0.351 137 Y C 1.567 177.442 175.900 -0.042 0.000 1.042 137 Y CA -0.090 57.991 58.100 -0.032 0.000 1.333 137 Y CB 0.042 38.490 38.460 -0.020 0.000 1.172 137 Y HN 0.718 nan 8.280 nan 0.000 0.517 138 T N 0.687 115.243 114.554 0.002 0.000 2.821 138 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 138 T C 0.798 175.491 174.700 -0.012 0.000 1.046 138 T CA 1.777 63.871 62.100 -0.008 0.000 1.139 138 T CB 0.019 68.863 68.868 -0.039 0.000 0.871 138 T HN 0.648 nan 8.240 nan 0.000 0.454 139 D N -0.831 119.543 120.400 -0.043 0.000 2.516 139 D HA 0.320 4.960 4.640 -0.000 0.000 0.241 139 D C 1.900 178.124 176.300 -0.127 0.000 1.246 139 D CA 0.266 54.233 54.000 -0.054 0.000 0.808 139 D CB 0.210 40.982 40.800 -0.047 0.000 1.147 139 D HN 0.270 nan 8.370 nan 0.000 0.527 140 A N 0.751 123.417 122.820 -0.257 0.000 1.927 140 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 140 A C 1.396 178.543 177.584 -0.727 0.000 1.185 140 A CA 1.441 53.118 52.037 -0.601 0.000 0.639 140 A CB -0.702 17.725 19.000 -0.954 0.000 0.820 140 A HN 0.245 nan 8.150 nan 0.000 0.451 141 F N -1.764 118.215 119.950 0.049 0.000 2.729 141 F HA 0.294 4.821 4.527 -0.000 0.000 0.315 141 F C 0.775 176.603 175.800 0.046 0.000 1.102 141 F CA -0.675 57.342 58.000 0.029 0.000 1.204 141 F CB 0.279 39.281 39.000 0.004 0.000 1.052 141 F HN -0.008 nan 8.300 nan 0.000 0.551 142 R N 1.261 121.842 120.500 0.135 0.000 2.522 142 R HA 0.329 4.669 4.340 -0.000 0.000 0.284 142 R C 1.240 177.605 176.300 0.108 0.000 1.032 142 R CA 1.453 57.618 56.100 0.109 0.000 1.049 142 R CB 0.183 30.509 30.300 0.044 0.000 0.956 142 R HN 0.520 nan 8.270 nan 0.000 0.422 143 G N 2.297 111.173 108.800 0.127 0.000 2.308 143 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.221 143 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.221 143 G C 0.280 175.246 174.900 0.109 0.000 1.032 143 G CA 0.058 45.223 45.100 0.109 0.000 0.623 143 G HN 0.954 nan 8.290 nan 0.000 0.506 144 A N 0.131 123.029 122.820 0.130 0.000 2.307 144 A HA 0.723 5.043 4.320 -0.000 0.000 0.271 144 A C 0.968 178.611 177.584 0.099 0.000 1.188 144 A CA 1.793 53.898 52.037 0.113 0.000 0.810 144 A CB -0.016 19.071 19.000 0.145 0.000 1.123 144 A HN 2.040 nan 8.150 nan 0.000 0.509 145 T N -2.537 112.055 114.554 0.063 0.000 2.901 145 T HA 0.620 4.969 4.350 -0.000 0.000 0.293 145 T C -0.089 174.624 174.700 0.020 0.000 1.084 145 T CA -0.822 61.304 62.100 0.044 0.000 1.008 145 T CB 0.396 69.272 68.868 0.014 0.000 1.170 145 T HN 0.519 nan 8.240 nan 0.000 0.509 146 L N 1.220 122.444 121.223 0.001 0.000 2.483 146 L HA 0.391 4.730 4.340 -0.000 0.000 0.277 146 L C 2.028 178.873 176.870 -0.041 0.000 1.248 146 L CA 1.057 55.886 54.840 -0.019 0.000 0.825 146 L CB -0.538 41.474 42.059 -0.079 0.000 1.096 146 L HN 1.249 nan 8.230 nan 0.000 0.512 147 G N 0.084 108.853 108.800 -0.051 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 0.719 175.590 174.900 -0.048 0.000 1.222 147 G CA 0.475 45.539 45.100 -0.059 0.000 0.729 147 G HN 0.697 nan 8.290 nan 0.000 0.516 148 D N 1.052 121.430 120.400 -0.036 0.000 2.178 148 D HA 0.039 4.679 4.640 -0.000 0.000 0.201 148 D C 2.591 178.851 176.300 -0.067 0.000 0.980 148 D CA 1.113 55.093 54.000 -0.033 0.000 0.842 148 D CB -0.281 40.515 40.800 -0.007 0.000 0.948 148 D HN 0.510 nan 8.370 nan 0.000 0.472 149 L N 0.058 121.231 121.223 -0.083 0.000 2.261 149 L HA -0.123 4.217 4.340 -0.000 0.000 0.216 149 L C 2.038 178.853 176.870 -0.092 0.000 1.114 149 L CA 0.511 55.273 54.840 -0.131 0.000 0.777 149 L CB -0.382 41.638 42.059 -0.066 0.000 0.910 149 L HN 0.137 nan 8.230 nan 0.000 0.440 150 L N -0.314 120.870 121.223 -0.065 0.000 2.217 150 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 150 L C 1.819 178.653 176.870 -0.059 0.000 1.107 150 L CA 0.693 55.498 54.840 -0.060 0.000 0.783 150 L CB -0.382 41.640 42.059 -0.061 0.000 0.919 150 L HN 0.350 nan 8.230 nan 0.000 0.442 151 N N -0.296 118.370 118.700 -0.056 0.000 2.398 151 N HA 0.147 4.887 4.740 -0.000 0.000 0.188 151 N C 0.460 175.944 175.510 -0.043 0.000 1.122 151 N CA 0.390 53.416 53.050 -0.040 0.000 0.866 151 N CB 0.388 38.861 38.487 -0.023 0.000 0.970 151 N HN 0.268 nan 8.380 nan 0.000 0.462 152 L N 0.238 121.410 121.223 -0.084 0.000 2.440 152 L HA 0.358 4.698 4.340 -0.000 0.000 0.262 152 L C 0.434 177.238 176.870 -0.111 0.000 1.072 152 L CA -0.615 54.166 54.840 -0.099 0.000 0.798 152 L CB 0.805 42.729 42.059 -0.225 0.000 1.307 152 L HN -0.097 nan 8.230 nan 0.000 0.475 153 Q N 0.497 120.222 119.800 -0.126 0.000 2.501 153 Q HA 0.538 4.878 4.340 -0.000 0.000 0.288 153 Q C -1.395 174.416 176.000 -0.315 0.000 1.051 153 Q CA -0.687 54.952 55.803 -0.272 0.000 0.788 153 Q CB 3.277 31.727 28.738 -0.480 0.000 1.469 153 Q HN 0.458 nan 8.270 nan 0.000 0.416 154 I N 2.171 122.516 120.570 -0.377 0.000 2.359 154 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 154 I C -1.125 174.801 176.117 -0.318 0.000 1.018 154 I CA -0.554 60.600 61.300 -0.242 0.000 1.173 154 I CB 0.523 38.439 38.000 -0.141 0.000 1.326 154 I HN 0.441 nan 8.210 nan 0.000 0.462 155 Y N 6.442 126.715 120.300 -0.045 0.000 2.316 155 Y HA 0.437 4.987 4.550 -0.000 0.000 0.331 155 Y C -0.135 175.867 175.900 0.170 0.000 1.083 155 Y CA -0.554 57.564 58.100 0.030 0.000 1.206 155 Y CB 1.083 39.499 38.460 -0.072 0.000 1.195 155 Y HN 0.383 nan 8.280 nan 0.000 0.497 156 L N 5.641 127.083 121.223 0.365 0.000 2.404 156 L HA 0.436 4.776 4.340 -0.000 0.000 0.272 156 L C -1.722 175.372 176.870 0.372 0.000 0.980 156 L CA -1.060 53.990 54.840 0.351 0.000 0.836 156 L CB 0.794 42.950 42.059 0.161 0.000 1.238 156 L HN 0.596 nan 8.230 nan 0.000 0.408 157 Y N 4.599 125.046 120.300 0.245 0.000 2.487 157 Y HA 0.870 5.419 4.550 -0.000 0.000 0.337 157 Y C -0.758 175.154 175.900 0.021 0.000 1.076 157 Y CA -0.357 57.781 58.100 0.063 0.000 1.115 157 Y CB 1.904 40.255 38.460 -0.182 0.000 1.235 157 Y HN 0.819 nan 8.280 nan 0.000 0.468 158 A N 2.280 124.577 122.820 -0.872 0.000 2.455 158 A HA 0.431 4.751 4.320 -0.000 0.000 0.300 158 A C 0.123 177.147 177.584 -0.933 0.000 1.040 158 A CA -0.170 51.506 52.037 -0.602 0.000 0.697 158 A CB 0.946 19.784 19.000 -0.270 0.000 1.265 158 A HN 1.024 nan 8.150 nan 0.000 0.407 159 S N 0.963 116.398 115.700 -0.441 0.000 2.489 159 S HA 0.110 4.580 4.470 -0.000 0.000 0.228 159 S C 0.389 174.898 174.600 -0.152 0.000 0.995 159 S CA 0.909 58.979 58.200 -0.217 0.000 0.934 159 S CB -0.175 63.052 63.200 0.046 0.000 0.771 159 S HN 0.739 nan 8.310 nan 0.000 0.522 160 E N 0.026 120.139 120.200 -0.146 0.000 2.433 160 E HA 0.674 5.024 4.350 -0.000 0.000 0.273 160 E C -1.133 175.409 176.600 -0.097 0.000 0.950 160 E CA -1.178 55.168 56.400 -0.091 0.000 0.796 160 E CB 1.766 31.437 29.700 -0.048 0.000 1.330 160 E HN 0.225 nan 8.360 nan 0.000 0.455 161 A N 0.902 123.683 122.820 -0.065 0.000 2.511 161 A HA 0.354 4.674 4.320 -0.000 0.000 0.242 161 A C -0.346 177.211 177.584 -0.045 0.000 1.069 161 A CA -0.022 51.982 52.037 -0.054 0.000 0.763 161 A CB 0.077 19.056 19.000 -0.036 0.000 1.001 161 A HN 0.237 nan 8.150 nan 0.000 0.498 162 V N 5.768 125.656 119.914 -0.044 0.000 2.525 162 V HA 0.314 4.434 4.120 -0.000 0.000 0.299 162 V C -2.292 173.789 176.094 -0.022 0.000 1.034 162 V CA -1.380 60.902 62.300 -0.031 0.000 0.863 162 V CB 1.833 33.636 31.823 -0.034 0.000 0.999 162 V HN 0.817 nan 8.190 nan 0.000 0.423 163 P HA 0.142 nan 4.420 nan 0.000 0.270 163 P C -0.278 177.016 177.300 -0.011 0.000 1.221 163 P CA 0.186 63.279 63.100 -0.011 0.000 0.788 163 P CB 0.494 32.190 31.700 -0.007 0.000 0.904 164 A N 1.866 124.680 122.820 -0.011 0.000 2.332 164 A HA 0.308 4.627 4.320 -0.000 0.000 0.258 164 A C 0.650 178.227 177.584 -0.012 0.000 1.087 164 A CA -0.070 51.959 52.037 -0.012 0.000 0.802 164 A CB -0.160 18.833 19.000 -0.011 0.000 1.042 164 A HN 0.613 nan 8.150 nan 0.000 0.489 165 K N -1.443 118.947 120.400 -0.016 0.000 3.529 165 K HA -0.255 4.064 4.320 -0.000 0.000 0.313 165 K C 1.040 177.632 176.600 -0.013 0.000 1.316 165 K CA 1.588 57.865 56.287 -0.018 0.000 0.988 165 K CB -2.402 30.090 32.500 -0.013 0.000 1.252 165 K HN 1.267 nan 8.250 nan 0.000 0.438 166 A N 0.550 123.365 122.820 -0.009 0.000 2.206 166 A HA 0.247 4.567 4.320 -0.000 0.000 0.211 166 A C 0.655 178.241 177.584 0.002 0.000 1.158 166 A CA 0.855 52.891 52.037 -0.001 0.000 0.761 166 A CB 0.469 19.469 19.000 0.000 0.000 0.801 166 A HN 0.041 nan 8.150 nan 0.000 0.473 167 V N 0.471 120.378 119.914 -0.011 0.000 2.612 167 V HA 0.307 4.427 4.120 -0.000 0.000 0.301 167 V C -0.934 175.124 176.094 -0.060 0.000 1.059 167 V CA -0.610 61.682 62.300 -0.014 0.000 0.886 167 V CB 1.936 33.759 31.823 0.000 0.000 1.007 167 V HN 0.009 nan 8.190 nan 0.000 0.426 168 V N 5.580 125.435 119.914 -0.099 0.000 2.394 168 V HA 0.456 4.576 4.120 -0.000 0.000 0.282 168 V C -0.082 175.803 176.094 -0.349 0.000 1.031 168 V CA -0.654 61.501 62.300 -0.240 0.000 0.881 168 V CB 1.891 33.527 31.823 -0.311 0.000 0.982 168 V HN 0.581 nan 8.190 nan 0.000 0.451 169 V N 5.387 125.086 119.914 -0.358 0.000 2.318 169 V HA 0.331 4.451 4.120 -0.000 0.000 0.271 169 V C 0.086 175.862 176.094 -0.530 0.000 1.030 169 V CA -0.609 61.489 62.300 -0.337 0.000 0.844 169 V CB 0.341 32.056 31.823 -0.181 0.000 1.015 169 V HN 0.784 nan 8.190 nan 0.000 0.460 170 H N 4.744 123.446 119.070 -0.613 0.000 2.548 170 H HA 0.491 5.047 4.556 -0.000 0.000 0.331 170 H C -0.667 174.318 175.328 -0.573 0.000 1.093 170 H CA -0.465 55.119 56.048 -0.773 0.000 1.367 170 H CB 2.272 31.039 29.762 -1.657 0.000 1.455 170 H HN 0.363 nan 8.280 nan 0.000 0.519 171 L N 2.928 123.878 121.223 -0.454 0.000 2.410 171 L HA 0.275 4.615 4.340 -0.000 0.000 0.270 171 L C -0.599 175.956 176.870 -0.525 0.000 0.983 171 L CA -0.330 54.191 54.840 -0.531 0.000 0.822 171 L CB 1.789 43.326 42.059 -0.869 0.000 1.285 171 L HN 0.613 nan 8.230 nan 0.000 0.409 172 E N 4.319 124.371 120.200 -0.247 0.000 2.220 172 E HA 0.511 4.861 4.350 -0.000 0.000 0.256 172 E C -1.419 175.136 176.600 -0.075 0.000 0.881 172 E CA -0.640 55.691 56.400 -0.116 0.000 0.766 172 E CB 2.358 32.100 29.700 0.070 0.000 1.187 172 E HN 0.312 nan 8.360 nan 0.000 0.419 173 V N 2.874 122.754 119.914 -0.056 0.000 2.417 173 V HA 0.200 4.320 4.120 -0.000 0.000 0.291 173 V C 0.078 176.231 176.094 0.099 0.000 1.024 173 V CA -0.742 61.601 62.300 0.072 0.000 0.861 173 V CB 1.520 33.448 31.823 0.174 0.000 0.985 173 V HN 0.660 nan 8.190 nan 0.000 0.436 174 E N 5.247 125.499 120.200 0.087 0.000 2.167 174 E HA 0.488 4.838 4.350 -0.000 0.000 0.284 174 E C -0.887 175.821 176.600 0.180 0.000 1.016 174 E CA -0.399 56.028 56.400 0.044 0.000 0.817 174 E CB 0.718 30.436 29.700 0.030 0.000 1.080 174 E HN 0.976 nan 8.360 nan 0.000 0.397 175 H N 0.289 119.556 119.070 0.329 0.000 2.977 175 H HA 0.391 4.947 4.556 -0.000 0.000 0.350 175 H C -1.016 174.388 175.328 0.125 0.000 1.238 175 H CA -1.006 55.239 56.048 0.328 0.000 1.124 175 H CB 0.261 30.120 29.762 0.162 0.000 1.866 175 H HN 0.156 nan 8.280 nan 0.000 0.550 176 V N 1.521 121.403 119.914 -0.052 0.000 2.673 176 V HA 0.011 4.131 4.120 -0.000 0.000 0.303 176 V C 1.071 177.152 176.094 -0.021 0.000 1.046 176 V CA 0.014 62.013 62.300 -0.503 0.000 1.126 176 V CB 0.048 31.608 31.823 -0.437 0.000 0.934 176 V HN 0.709 nan 8.190 nan 0.000 0.487 177 R N 6.902 127.341 120.500 -0.101 0.000 2.446 177 R HA 0.116 4.456 4.340 -0.000 0.000 0.314 177 R C -1.979 174.258 176.300 -0.106 0.000 1.003 177 R CA -1.142 54.959 56.100 0.002 0.000 1.018 177 R CB 0.345 30.651 30.300 0.010 0.000 0.945 177 R HN 0.573 nan 8.270 nan 0.000 0.419 178 P HA -0.051 nan 4.420 nan 0.000 0.267 178 P C -0.736 176.195 177.300 -0.615 0.000 1.201 178 P CA 0.053 62.991 63.100 -0.269 0.000 0.775 178 P CB 0.613 32.200 31.700 -0.189 0.000 0.854 179 T N -0.162 114.050 114.554 -0.571 0.000 2.909 179 T HA 0.627 4.977 4.350 -0.000 0.000 0.286 179 T C 0.005 174.260 174.700 -0.741 0.000 1.002 179 T CA -0.517 61.105 62.100 -0.795 0.000 1.074 179 T CB 0.260 68.928 68.868 -0.332 0.000 0.984 179 T HN 0.233 nan 8.240 nan 0.000 0.495 180 F N -0.676 119.263 119.950 -0.017 0.000 2.538 180 F HA 0.565 5.092 4.527 -0.000 0.000 0.325 180 F C 0.250 176.031 175.800 -0.032 0.000 1.066 180 F CA -2.187 55.798 58.000 -0.026 0.000 0.946 180 F CB 0.180 39.157 39.000 -0.038 0.000 1.199 180 F HN 0.381 nan 8.300 nan 0.000 0.473 181 D N 1.165 121.665 120.400 0.167 0.000 2.450 181 D HA 0.043 4.683 4.640 -0.000 0.000 0.247 181 D C 0.129 176.426 176.300 -0.005 0.000 1.162 181 D CA 0.531 54.584 54.000 0.089 0.000 0.879 181 D CB 0.649 41.478 40.800 0.049 0.000 1.163 181 D HN 0.515 nan 8.370 nan 0.000 0.472 182 D N 2.614 122.977 120.400 -0.063 0.000 2.398 182 D HA 0.043 4.683 4.640 -0.000 0.000 0.210 182 D C -0.214 175.636 176.300 -0.750 0.000 1.094 182 D CA 0.114 53.864 54.000 -0.417 0.000 0.839 182 D CB 0.405 40.879 40.800 -0.545 0.000 0.963 182 D HN 0.276 nan 8.370 nan 0.000 0.506 183 F N -0.054 119.839 119.950 -0.095 0.000 2.532 183 F HA 0.389 4.916 4.527 -0.000 0.000 0.321 183 F C 0.352 176.105 175.800 -0.080 0.000 1.089 183 F CA -1.113 56.847 58.000 -0.065 0.000 0.926 183 F CB 1.203 40.212 39.000 0.016 0.000 1.168 183 F HN -0.317 nan 8.300 nan 0.000 0.459 184 F N 0.565 120.631 119.950 0.194 0.000 2.403 184 F HA 0.282 4.808 4.527 -0.000 0.000 0.320 184 F C 1.105 176.992 175.800 0.145 0.000 1.176 184 F CA -0.230 57.850 58.000 0.133 0.000 1.206 184 F CB 0.748 39.813 39.000 0.110 0.000 1.235 184 F HN 0.324 nan 8.300 nan 0.000 0.565 185 T N 3.826 118.585 114.554 0.341 0.000 2.916 185 T HA 0.078 4.428 4.350 -0.000 0.000 0.303 185 T C -2.157 172.656 174.700 0.187 0.000 1.025 185 T CA -0.797 61.424 62.100 0.201 0.000 1.142 185 T CB 0.214 69.167 68.868 0.142 0.000 0.947 185 T HN 0.258 nan 8.240 nan 0.000 0.544 186 P HA 0.100 nan 4.420 nan 0.000 0.259 186 P C 0.902 178.244 177.300 0.069 0.000 1.635 186 P CA -0.149 63.019 63.100 0.114 0.000 1.199 186 P CB -0.046 31.697 31.700 0.073 0.000 1.850 187 V N 0.233 120.187 119.914 0.067 0.000 2.492 187 V HA -0.043 4.077 4.120 -0.000 0.000 0.241 187 V C 1.642 177.649 176.094 -0.145 0.000 1.041 187 V CA 0.677 62.944 62.300 -0.055 0.000 1.057 187 V CB -1.819 29.934 31.823 -0.118 0.000 0.711 187 V HN 0.112 nan 8.190 nan 0.000 0.468 188 Y N 2.260 122.563 120.300 0.003 0.000 2.715 188 Y HA 0.224 4.774 4.550 -0.000 0.000 0.332 188 Y C 1.335 177.239 175.900 0.007 0.000 1.213 188 Y CA 0.049 58.149 58.100 -0.001 0.000 1.304 188 Y CB -1.162 37.294 38.460 -0.007 0.000 1.041 188 Y HN 0.385 nan 8.280 nan 0.000 0.502 189 R N 0.000 120.530 120.500 0.050 0.000 2.786 189 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 189 R CA 0.000 56.123 56.100 0.038 0.000 0.921 189 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535