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 3kst_1_B DATA FIRST_RESID 40 DATA SEQUENCE SVETNYLPIA DPYVXFYNNK YYAYGTGGTT AGEGFACFSS DDLKNWKREG DATA SEQUENCE QALSATDSYG TWGFWAPEVY YVESKKKFYL FYSAEEHICV ATSTTPEGPF DATA SEQUENCE RQEVKQPIWS EKSIDTSLFI DDDGTPYLYF VRFTDGNVIW VAQXTDDLXS DATA SEQUENCE IKTETLNQCI KAEVSWELLQ GKVAEGPSLL KKNGVYYLIY SANHYENKGY DATA SEQUENCE GVGYATSDTP XGPWVKYSKN PLLQGDAATG LVGTGHGAPF QCKDGSWKYI DATA SEQUENCE FHAHWSAAEI QPRTSYIKDF AISDQGVVTI SGTVIKPRVL K 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.620 174.600 0.034 0.000 1.055 40 S CA 0.000 58.215 58.200 0.025 0.000 1.107 40 S CB 0.000 63.215 63.200 0.025 0.000 0.593 41 V N 2.112 122.048 119.914 0.036 0.000 2.455 41 V HA 0.306 4.426 4.120 0.000 0.000 0.273 41 V C 1.561 177.691 176.094 0.060 0.000 1.045 41 V CA 0.264 62.592 62.300 0.045 0.000 0.976 41 V CB 0.826 32.670 31.823 0.036 0.000 0.993 41 V HN 1.060 nan 8.190 nan 0.000 0.475 42 E N 3.489 123.735 120.200 0.077 0.000 2.030 42 E HA -0.020 4.330 4.350 0.000 0.000 0.189 42 E C 0.646 177.312 176.600 0.110 0.000 0.974 42 E CA 1.186 57.640 56.400 0.090 0.000 0.807 42 E CB 0.418 30.182 29.700 0.106 0.000 0.771 42 E HN 0.827 nan 8.360 nan 0.000 0.451 43 T N -1.373 113.257 114.554 0.126 0.000 2.933 43 T HA 0.322 4.672 4.350 0.000 0.000 0.305 43 T C -0.294 174.478 174.700 0.119 0.000 1.092 43 T CA -1.002 61.204 62.100 0.178 0.000 1.008 43 T CB 1.383 70.393 68.868 0.236 0.000 1.102 43 T HN -0.068 nan 8.240 nan 0.000 0.469 44 N N 1.578 120.322 118.700 0.074 0.000 2.441 44 N HA 0.222 4.962 4.740 0.000 0.000 0.225 44 N C -1.177 173.984 175.510 -0.582 0.000 1.208 44 N CA 0.145 53.059 53.050 -0.227 0.000 0.847 44 N CB -0.526 37.777 38.487 -0.307 0.000 1.121 44 N HN 0.615 nan 8.380 nan 0.000 0.479 45 Y N -1.137 119.148 120.300 -0.024 0.000 2.670 45 Y HA 0.387 4.938 4.550 0.000 0.000 0.334 45 Y C -0.633 175.131 175.900 -0.228 0.000 1.185 45 Y CA -1.175 56.844 58.100 -0.134 0.000 1.053 45 Y CB 0.960 39.399 38.460 -0.035 0.000 1.298 45 Y HN -0.217 nan 8.280 nan 0.000 0.459 46 L N 5.318 126.400 121.223 -0.234 0.000 2.283 46 L HA 0.549 4.889 4.340 0.000 0.000 0.281 46 L C -2.327 174.303 176.870 -0.399 0.000 1.033 46 L CA -2.289 52.242 54.840 -0.516 0.000 0.848 46 L CB 1.118 42.700 42.059 -0.795 0.000 1.226 46 L HN 0.289 nan 8.230 nan 0.000 0.429 47 P HA 0.099 nan 4.420 nan 0.000 0.246 47 P C -0.616 176.626 177.300 -0.097 0.000 1.686 47 P CA 0.249 63.280 63.100 -0.115 0.000 0.867 47 P CB -0.689 31.012 31.700 0.000 0.000 1.733 48 I N -3.730 116.740 120.570 -0.168 0.000 2.892 48 I HA 0.875 5.045 4.170 0.000 0.000 0.306 48 I C -0.664 175.418 176.117 -0.057 0.000 1.078 48 I CA -1.670 59.586 61.300 -0.073 0.000 1.032 48 I CB 2.422 40.385 38.000 -0.063 0.000 1.229 48 I HN -0.195 nan 8.210 nan 0.000 0.435 49 A N 2.083 124.878 122.820 -0.042 0.000 2.282 49 A HA 0.597 4.917 4.320 0.000 0.000 0.324 49 A C -0.365 177.253 177.584 0.057 0.000 1.119 49 A CA -0.409 51.578 52.037 -0.084 0.000 0.880 49 A CB 0.349 19.115 19.000 -0.391 0.000 1.294 49 A HN 0.922 nan 8.150 nan 0.000 0.493 50 D N -0.412 120.136 120.400 0.246 0.000 2.692 50 D HA -0.113 4.527 4.640 0.000 0.000 0.233 50 D C -2.222 174.108 176.300 0.049 0.000 1.172 50 D CA 1.213 55.155 54.000 -0.096 0.000 0.636 50 D CB -1.700 38.755 40.800 -0.574 0.000 1.028 50 D HN 0.419 nan 8.370 nan 0.000 0.419 51 P HA 0.193 nan 4.420 nan 0.000 0.272 51 P C -0.672 176.738 177.300 0.185 0.000 1.223 51 P CA -0.171 62.983 63.100 0.089 0.000 0.784 51 P CB 0.772 32.450 31.700 -0.037 0.000 0.923 52 Y N 1.408 121.738 120.300 0.050 0.000 2.504 52 Y HA 0.463 5.013 4.550 0.000 0.000 0.344 52 Y C -1.228 174.722 175.900 0.085 0.000 1.023 52 Y CA -0.611 57.544 58.100 0.091 0.000 1.020 52 Y CB 1.658 40.186 38.460 0.114 0.000 1.282 52 Y HN 0.158 nan 8.280 nan 0.000 0.454 56 Y N 5.121 125.343 120.300 -0.130 0.000 2.521 56 Y HA 0.437 4.987 4.550 0.000 0.000 0.332 56 Y C 0.186 176.038 175.900 -0.082 0.000 1.121 56 Y CA 0.076 58.096 58.100 -0.133 0.000 1.037 56 Y CB 1.685 40.236 38.460 0.153 0.000 1.330 56 Y HN 1.338 nan 8.280 nan 0.000 0.452 57 N N 3.266 121.518 118.700 -0.748 0.000 2.747 57 N HA -0.293 4.447 4.740 0.000 0.000 0.249 57 N C 0.256 175.612 175.510 -0.257 0.000 1.107 57 N CA 1.102 53.885 53.050 -0.445 0.000 0.707 57 N CB -2.135 36.303 38.487 -0.082 0.000 1.054 57 N HN 0.892 nan 8.380 nan 0.000 0.555 58 N N -2.179 116.300 118.700 -0.368 0.000 2.708 58 N HA -0.189 4.552 4.740 0.000 0.000 0.251 58 N C -0.099 175.345 175.510 -0.110 0.000 1.123 58 N CA 2.150 55.094 53.050 -0.176 0.000 0.739 58 N CB -0.654 37.774 38.487 -0.099 0.000 1.113 58 N HN 1.224 nan 8.380 nan 0.000 0.561 59 K N -0.450 119.851 120.400 -0.166 0.000 2.444 59 K HA 0.451 4.772 4.320 0.000 0.000 0.252 59 K C -1.229 175.201 176.600 -0.283 0.000 0.993 59 K CA -0.593 55.538 56.287 -0.260 0.000 0.847 59 K CB 1.148 33.497 32.500 -0.253 0.000 1.340 59 K HN -0.059 nan 8.250 nan 0.000 0.446 60 Y N 1.075 121.287 120.300 -0.148 0.000 2.360 60 Y HA 0.368 4.919 4.550 0.000 0.000 0.337 60 Y C -0.966 174.805 175.900 -0.215 0.000 1.039 60 Y CA -0.414 57.644 58.100 -0.069 0.000 1.109 60 Y CB 1.194 39.560 38.460 -0.156 0.000 1.201 60 Y HN 0.364 nan 8.280 nan 0.000 0.458 61 Y N 1.479 121.957 120.300 0.297 0.000 2.341 61 Y HA 0.699 5.250 4.550 0.000 0.000 0.338 61 Y C -0.049 175.858 175.900 0.011 0.000 0.965 61 Y CA -1.055 57.136 58.100 0.153 0.000 1.108 61 Y CB 1.670 40.206 38.460 0.126 0.000 1.180 61 Y HN 0.688 nan 8.280 nan 0.000 0.458 62 A N 3.607 126.411 122.820 -0.027 0.000 2.337 62 A HA 0.894 5.214 4.320 0.000 0.000 0.329 62 A C -1.854 175.454 177.584 -0.459 0.000 1.146 62 A CA -0.599 51.288 52.037 -0.250 0.000 0.800 62 A CB 0.677 19.339 19.000 -0.563 0.000 1.220 62 A HN 0.696 nan 8.150 nan 0.000 0.472 63 Y N -0.099 120.271 120.300 0.118 0.000 2.562 63 Y HA 0.734 5.284 4.550 0.000 0.000 0.345 63 Y C 0.596 176.531 175.900 0.059 0.000 1.045 63 Y CA -0.200 57.966 58.100 0.110 0.000 1.028 63 Y CB 2.300 40.752 38.460 -0.012 0.000 1.297 63 Y HN 1.138 nan 8.280 nan 0.000 0.463 64 G N -0.424 108.525 108.800 0.248 0.000 2.561 64 G HA2 0.463 4.423 3.960 0.000 0.000 0.310 64 G HA3 0.463 4.423 3.960 0.000 0.000 0.310 64 G C -1.604 173.473 174.900 0.295 0.000 1.292 64 G CA -0.974 44.229 45.100 0.171 0.000 0.811 64 G HN 0.395 nan 8.290 nan 0.000 0.482 65 T N 0.838 115.533 114.554 0.234 0.000 2.794 65 T HA 0.571 4.921 4.350 0.000 0.000 0.296 65 T C 0.860 175.686 174.700 0.211 0.000 0.949 65 T CA 1.298 63.586 62.100 0.313 0.000 1.101 65 T CB 0.527 69.504 68.868 0.182 0.000 0.905 65 T HN 2.190 nan 8.240 nan 0.000 0.516 66 G N 2.234 111.181 108.800 0.245 0.000 2.681 66 G HA2 0.235 4.196 3.960 0.000 0.000 0.220 66 G HA3 0.235 4.196 3.960 0.000 0.000 0.220 66 G C 0.733 175.729 174.900 0.162 0.000 1.353 66 G CA -0.091 45.102 45.100 0.154 0.000 0.872 66 G HN 1.868 nan 8.290 nan 0.000 0.557 67 G N -2.001 106.872 108.800 0.122 0.000 2.168 67 G HA2 0.160 4.120 3.960 0.000 0.000 0.257 67 G HA3 0.160 4.120 3.960 0.000 0.000 0.257 67 G C 0.991 175.986 174.900 0.158 0.000 0.997 67 G CA 1.852 47.054 45.100 0.170 0.000 0.708 67 G HN 2.818 nan 8.290 nan 0.000 0.520 68 T N -2.662 111.939 114.554 0.078 0.000 2.904 68 T HA 0.615 4.965 4.350 0.000 0.000 0.290 68 T C 1.287 175.983 174.700 -0.007 0.000 1.018 68 T CA 0.838 62.943 62.100 0.009 0.000 1.075 68 T CB 1.791 70.630 68.868 -0.047 0.000 0.986 68 T HN 1.035 nan 8.240 nan 0.000 0.523 69 T N -2.812 111.720 114.554 -0.037 0.000 3.004 69 T HA 0.470 4.820 4.350 0.000 0.000 0.266 69 T C 0.819 175.491 174.700 -0.045 0.000 0.986 69 T CA -0.009 62.072 62.100 -0.032 0.000 0.902 69 T CB 0.177 69.028 68.868 -0.028 0.000 1.118 69 T HN 0.925 nan 8.240 nan 0.000 0.522 70 A N 0.927 123.708 122.820 -0.065 0.000 3.201 70 A HA 0.809 5.129 4.320 0.000 0.000 0.312 70 A C 1.048 178.576 177.584 -0.093 0.000 1.011 70 A CA -0.113 51.882 52.037 -0.071 0.000 0.987 70 A CB -0.760 18.197 19.000 -0.072 0.000 1.060 70 A HN 1.382 nan 8.150 nan 0.000 0.505 71 G N 0.067 108.817 108.800 -0.083 0.000 2.741 71 G HA2 -0.154 3.806 3.960 0.000 0.000 0.222 71 G HA3 -0.154 3.806 3.960 0.000 0.000 0.222 71 G C -0.388 174.418 174.900 -0.156 0.000 1.364 71 G CA -0.375 44.667 45.100 -0.098 0.000 0.866 71 G HN 0.641 nan 8.290 nan 0.000 0.555 72 E N 0.616 120.709 120.200 -0.177 0.000 2.398 72 E HA 0.440 4.790 4.350 0.000 0.000 0.263 72 E C 0.967 177.138 176.600 -0.715 0.000 1.046 72 E CA 1.043 57.269 56.400 -0.290 0.000 0.908 72 E CB 0.938 30.589 29.700 -0.083 0.000 0.963 72 E HN 1.839 nan 8.360 nan 0.000 0.431 73 G N 1.674 109.881 108.800 -0.988 0.000 2.233 73 G HA2 -0.019 3.941 3.960 0.000 0.000 0.162 73 G HA3 -0.019 3.941 3.960 0.000 0.000 0.162 73 G C -1.588 172.593 174.900 -1.199 0.000 1.327 73 G CA -0.921 43.318 45.100 -1.435 0.000 1.187 73 G HN 0.324 nan 8.290 nan 0.000 0.479 74 F N 1.283 121.103 119.950 -0.217 0.000 2.569 74 F HA 0.824 5.351 4.527 0.000 0.000 0.312 74 F C 0.682 176.457 175.800 -0.041 0.000 1.109 74 F CA -0.222 57.737 58.000 -0.068 0.000 0.919 74 F CB 2.088 41.048 39.000 -0.067 0.000 1.211 74 F HN 0.865 nan 8.300 nan 0.000 0.446 75 A N 0.956 123.885 122.820 0.182 0.000 2.271 75 A HA 0.654 4.974 4.320 0.000 0.000 0.288 75 A C -0.805 176.810 177.584 0.051 0.000 1.094 75 A CA -0.528 51.507 52.037 -0.003 0.000 0.828 75 A CB 0.874 19.760 19.000 -0.189 0.000 1.091 75 A HN 0.965 nan 8.150 nan 0.000 0.493 76 C N 1.226 120.444 119.300 -0.138 0.000 2.369 76 C HA 0.832 5.293 4.460 0.000 0.000 0.322 76 C C -1.153 173.639 174.990 -0.329 0.000 1.258 76 C CA -0.925 58.000 59.018 -0.155 0.000 1.487 76 C CB -1.089 26.692 27.740 0.069 0.000 2.165 76 C HN 0.574 nan 8.230 nan 0.000 0.483 77 F N 3.861 123.750 119.950 -0.101 0.000 2.507 77 F HA 0.731 5.258 4.527 0.000 0.000 0.327 77 F C 0.714 176.628 175.800 0.190 0.000 1.068 77 F CA -0.094 57.944 58.000 0.063 0.000 0.965 77 F CB 2.125 41.132 39.000 0.012 0.000 1.192 77 F HN 0.712 nan 8.300 nan 0.000 0.476 78 S N 0.511 116.455 115.700 0.406 0.000 2.627 78 S HA 0.873 5.343 4.470 0.000 0.000 0.283 78 S C -0.922 173.580 174.600 -0.162 0.000 1.127 78 S CA -0.691 57.539 58.200 0.051 0.000 0.863 78 S CB 1.942 64.968 63.200 -0.290 0.000 1.121 78 S HN 0.767 nan 8.310 nan 0.000 0.479 79 S N -0.453 114.903 115.700 -0.574 0.000 2.543 79 S HA 0.429 4.900 4.470 0.000 0.000 0.274 79 S C -1.237 173.115 174.600 -0.413 0.000 1.149 79 S CA -0.624 57.105 58.200 -0.785 0.000 0.866 79 S CB 1.480 63.492 63.200 -1.979 0.000 1.111 79 S HN 0.740 nan 8.310 nan 0.000 0.457 80 D N 1.486 121.719 120.400 -0.279 0.000 2.379 80 D HA 0.117 4.757 4.640 0.000 0.000 0.208 80 D C 0.276 176.565 176.300 -0.018 0.000 1.065 80 D CA 0.454 54.389 54.000 -0.108 0.000 0.848 80 D CB 0.426 41.163 40.800 -0.106 0.000 0.949 80 D HN 0.743 nan 8.370 nan 0.000 0.509 81 D N -0.538 119.773 120.400 -0.150 0.000 2.516 81 D HA 0.033 4.674 4.640 0.000 0.000 0.241 81 D C 1.410 177.574 176.300 -0.226 0.000 1.246 81 D CA -0.171 53.756 54.000 -0.122 0.000 0.808 81 D CB 0.013 40.748 40.800 -0.109 0.000 1.147 81 D HN 0.014 nan 8.370 nan 0.000 0.527 82 L N -1.739 119.216 121.223 -0.447 0.000 5.134 82 L HA -0.357 3.984 4.340 0.000 0.000 0.407 82 L C 1.581 178.440 176.870 -0.019 0.000 0.869 82 L CA 1.637 56.292 54.840 -0.308 0.000 1.827 82 L CB -1.254 40.699 42.059 -0.176 0.000 1.501 82 L HN 0.197 nan 8.230 nan 0.000 0.610 83 K N 0.817 121.149 120.400 -0.113 0.000 2.168 83 K HA 0.180 4.501 4.320 0.000 0.000 0.201 83 K C 0.565 177.178 176.600 0.021 0.000 1.049 83 K CA 1.056 57.347 56.287 0.007 0.000 0.974 83 K CB 0.321 32.806 32.500 -0.025 0.000 0.792 83 K HN 0.324 nan 8.250 nan 0.000 0.463 84 N N 0.779 119.385 118.700 -0.158 0.000 2.446 84 N HA 0.139 4.879 4.740 0.000 0.000 0.265 84 N C -1.266 174.069 175.510 -0.290 0.000 0.975 84 N CA -0.321 52.665 53.050 -0.106 0.000 0.928 84 N CB 0.750 39.182 38.487 -0.092 0.000 1.160 84 N HN 0.055 nan 8.380 nan 0.000 0.495 85 W N 1.719 123.001 121.300 -0.030 0.000 2.655 85 W HA 0.471 5.132 4.660 0.000 0.000 0.358 85 W C 0.503 177.060 176.519 0.063 0.000 1.100 85 W CA -0.699 56.649 57.345 0.005 0.000 1.195 85 W CB 1.327 30.772 29.460 -0.025 0.000 1.403 85 W HN 0.255 nan 8.180 nan 0.000 0.589 86 K N 0.615 121.210 120.400 0.326 0.000 2.508 86 K HA 0.665 4.986 4.320 0.000 0.000 0.260 86 K C -0.776 175.957 176.600 0.223 0.000 0.949 86 K CA -1.189 55.232 56.287 0.223 0.000 0.834 86 K CB 1.808 34.363 32.500 0.092 0.000 1.365 86 K HN 0.459 nan 8.250 nan 0.000 0.437 87 R N 1.127 121.686 120.500 0.099 0.000 2.491 87 R HA 0.083 4.423 4.340 0.000 0.000 0.283 87 R C -0.123 176.127 176.300 -0.084 0.000 1.072 87 R CA -0.186 55.837 56.100 -0.128 0.000 1.048 87 R CB 0.571 30.764 30.300 -0.179 0.000 0.983 87 R HN 0.617 nan 8.270 nan 0.000 0.450 88 E N 2.058 122.182 120.200 -0.126 0.000 2.815 88 E HA 0.154 4.505 4.350 0.000 0.000 0.211 88 E C 0.539 177.104 176.600 -0.059 0.000 1.004 88 E CA -0.066 56.313 56.400 -0.035 0.000 1.173 88 E CB 0.975 30.710 29.700 0.059 0.000 1.163 88 E HN 0.961 nan 8.360 nan 0.000 0.449 89 G N 2.010 110.745 108.800 -0.108 0.000 2.741 89 G HA2 -0.312 3.649 3.960 0.000 0.000 0.222 89 G HA3 -0.312 3.649 3.960 0.000 0.000 0.222 89 G C -0.208 174.636 174.900 -0.092 0.000 1.364 89 G CA -0.578 44.469 45.100 -0.088 0.000 0.866 89 G HN 0.309 nan 8.290 nan 0.000 0.555 90 Q N 0.556 120.320 119.800 -0.061 0.000 2.344 90 Q HA 0.657 4.997 4.340 0.000 0.000 0.253 90 Q C 1.368 177.380 176.000 0.019 0.000 1.050 90 Q CA 1.227 57.002 55.803 -0.047 0.000 0.912 90 Q CB 0.671 29.365 28.738 -0.073 0.000 1.258 90 Q HN 1.448 nan 8.270 nan 0.000 0.443 91 A N 4.314 127.192 122.820 0.097 0.000 1.902 91 A HA -0.006 4.314 4.320 0.000 0.000 0.217 91 A C 0.269 177.980 177.584 0.212 0.000 1.181 91 A CA 0.914 53.096 52.037 0.242 0.000 0.623 91 A CB 0.055 19.256 19.000 0.336 0.000 0.818 91 A HN 0.590 nan 8.150 nan 0.000 0.443 92 L N -0.550 120.706 121.223 0.055 0.000 2.409 92 L HA 0.617 4.957 4.340 0.000 0.000 0.272 92 L C -0.956 175.770 176.870 -0.240 0.000 0.980 92 L CA -0.294 54.503 54.840 -0.072 0.000 0.826 92 L CB 2.035 44.014 42.059 -0.134 0.000 1.268 92 L HN -0.020 nan 8.230 nan 0.000 0.407 93 S N 3.329 118.901 115.700 -0.214 0.000 2.451 93 S HA 0.617 5.088 4.470 0.000 0.000 0.301 93 S C 1.210 175.618 174.600 -0.320 0.000 1.116 93 S CA -0.043 57.999 58.200 -0.264 0.000 1.093 93 S CB 1.725 64.835 63.200 -0.150 0.000 1.017 93 S HN 0.930 nan 8.310 nan 0.000 0.482 94 A N 2.895 125.431 122.820 -0.474 0.000 1.940 94 A HA -0.211 4.109 4.320 0.000 0.000 0.221 94 A C 2.272 179.810 177.584 -0.076 0.000 1.190 94 A CA 2.633 54.454 52.037 -0.361 0.000 0.647 94 A CB -1.682 17.166 19.000 -0.254 0.000 0.821 94 A HN 0.906 nan 8.150 nan 0.000 0.457 95 T N -2.406 112.100 114.554 -0.080 0.000 2.849 95 T HA -0.127 4.223 4.350 0.000 0.000 0.270 95 T C 0.900 175.594 174.700 -0.010 0.000 1.066 95 T CA 1.448 63.529 62.100 -0.032 0.000 1.130 95 T CB -0.378 68.467 68.868 -0.038 0.000 0.864 95 T HN 0.449 nan 8.240 nan 0.000 0.481 96 D N 1.909 122.298 120.400 -0.019 0.000 2.319 96 D HA 0.187 4.827 4.640 0.000 0.000 0.230 96 D C 0.614 176.956 176.300 0.070 0.000 1.094 96 D CA 0.182 54.189 54.000 0.012 0.000 0.856 96 D CB 0.196 40.993 40.800 -0.005 0.000 0.915 96 D HN 0.656 nan 8.370 nan 0.000 0.517 97 S N -1.058 114.709 115.700 0.112 0.000 2.638 97 S HA 0.323 4.793 4.470 0.000 0.000 0.274 97 S C -0.739 174.009 174.600 0.246 0.000 1.157 97 S CA -1.058 57.288 58.200 0.244 0.000 0.826 97 S CB 1.694 65.121 63.200 0.378 0.000 1.139 97 S HN 0.063 nan 8.310 nan 0.000 0.474 98 Y N 1.881 122.263 120.300 0.136 0.000 2.497 98 Y HA 0.435 4.985 4.550 0.000 0.000 0.334 98 Y C 0.799 176.689 175.900 -0.017 0.000 1.199 98 Y CA 1.762 59.869 58.100 0.013 0.000 1.425 98 Y CB -0.283 38.136 38.460 -0.069 0.000 1.291 98 Y HN 1.677 nan 8.280 nan 0.000 0.562 99 G N 3.538 111.894 108.800 -0.740 0.000 2.787 99 G HA2 -0.154 3.806 3.960 0.000 0.000 0.685 99 G HA3 -0.154 3.806 3.960 0.000 0.000 0.685 99 G C 0.262 175.043 174.900 -0.198 0.000 1.437 99 G CA -0.120 44.566 45.100 -0.690 0.000 0.872 99 G HN 1.478 nan 8.290 nan 0.000 0.566 100 T N -2.737 111.695 114.554 -0.203 0.000 3.004 100 T HA 0.482 4.832 4.350 0.000 0.000 0.266 100 T C 0.617 175.473 174.700 0.259 0.000 0.986 100 T CA 1.099 63.271 62.100 0.120 0.000 0.902 100 T CB 0.186 69.123 68.868 0.114 0.000 1.118 100 T HN 1.877 nan 8.240 nan 0.000 0.522 101 W N -0.662 120.559 121.300 -0.132 0.000 3.042 101 W HA 0.524 5.184 4.660 0.000 0.000 0.342 101 W C 0.427 176.684 176.519 -0.435 0.000 1.240 101 W CA -1.256 56.015 57.345 -0.123 0.000 1.166 101 W CB 0.503 29.920 29.460 -0.071 0.000 1.469 101 W HN 0.572 nan 8.180 nan 0.000 0.579 102 G N 1.330 110.161 108.800 0.051 0.000 2.314 102 G HA2 -0.305 3.655 3.960 0.000 0.000 0.292 102 G HA3 -0.305 3.655 3.960 0.000 0.000 0.292 102 G C -0.775 173.478 174.900 -1.078 0.000 1.059 102 G CA -0.186 44.558 45.100 -0.593 0.000 0.982 102 G HN 0.382 nan 8.290 nan 0.000 0.505 103 F N 0.321 120.072 119.950 -0.332 0.000 2.462 103 F HA 0.498 5.026 4.527 0.000 0.000 0.360 103 F C 0.574 176.560 175.800 0.310 0.000 1.134 103 F CA -0.258 57.623 58.000 -0.197 0.000 1.148 103 F CB 0.301 38.931 39.000 -0.616 0.000 1.147 103 F HN 0.146 nan 8.300 nan 0.000 0.550 104 W N 1.703 123.351 121.300 0.580 0.000 2.864 104 W HA 0.578 5.238 4.660 0.000 0.000 0.343 104 W C 0.051 176.806 176.519 0.394 0.000 1.109 104 W CA -2.436 55.184 57.345 0.460 0.000 1.192 104 W CB 1.127 30.744 29.460 0.262 0.000 1.426 104 W HN 0.578 nan 8.180 nan 0.000 0.529 105 A N 2.005 125.078 122.820 0.421 0.000 2.578 105 A HA -0.147 4.173 4.320 0.000 0.000 0.298 105 A C -2.288 175.331 177.584 0.059 0.000 1.472 105 A CA -0.015 52.129 52.037 0.177 0.000 0.734 105 A CB -2.072 17.114 19.000 0.309 0.000 1.091 105 A HN 0.202 nan 8.150 nan 0.000 0.426 106 P HA 0.421 nan 4.420 nan 0.000 0.275 106 P C -0.193 176.925 177.300 -0.303 0.000 1.228 106 P CA 0.323 63.114 63.100 -0.514 0.000 0.786 106 P CB 0.883 31.976 31.700 -1.011 0.000 0.927 107 E N 0.722 120.671 120.200 -0.418 0.000 2.292 107 E HA 0.457 4.807 4.350 0.000 0.000 0.272 107 E C -1.125 174.866 176.600 -1.015 0.000 0.881 107 E CA -1.050 54.824 56.400 -0.878 0.000 0.754 107 E CB 2.411 31.590 29.700 -0.868 0.000 1.201 107 E HN 0.130 nan 8.360 nan 0.000 0.425 108 V N 3.132 122.374 119.914 -1.121 0.000 2.540 108 V HA 0.487 4.607 4.120 0.000 0.000 0.302 108 V C -1.322 174.503 176.094 -0.448 0.000 1.035 108 V CA -0.778 61.091 62.300 -0.719 0.000 0.873 108 V CB 0.751 32.118 31.823 -0.759 0.000 0.992 108 V HN 0.563 nan 8.190 nan 0.000 0.428 109 Y N 2.740 123.238 120.300 0.330 0.000 2.492 109 Y HA 0.543 5.093 4.550 0.000 0.000 0.346 109 Y C -0.828 175.322 175.900 0.418 0.000 0.997 109 Y CA -1.083 57.250 58.100 0.388 0.000 1.025 109 Y CB 1.622 40.252 38.460 0.283 0.000 1.263 109 Y HN 0.620 nan 8.280 nan 0.000 0.454 110 Y N 2.295 122.790 120.300 0.325 0.000 2.341 110 Y HA 0.603 5.153 4.550 0.000 0.000 0.340 110 Y C -0.871 175.076 175.900 0.078 0.000 0.997 110 Y CA -1.145 56.907 58.100 -0.080 0.000 1.149 110 Y CB 0.838 39.124 38.460 -0.291 0.000 1.171 110 Y HN 0.438 nan 8.280 nan 0.000 0.494 111 V N 7.610 127.318 119.914 -0.343 0.000 2.318 111 V HA 0.121 4.242 4.120 0.000 0.000 0.271 111 V C 1.001 176.787 176.094 -0.513 0.000 1.030 111 V CA -0.519 61.627 62.300 -0.256 0.000 0.844 111 V CB 1.154 32.884 31.823 -0.155 0.000 1.015 111 V HN 0.816 nan 8.190 nan 0.000 0.460 112 E N 2.494 122.494 120.200 -0.333 0.000 2.058 112 E HA -0.185 4.165 4.350 0.000 0.000 0.194 112 E C 2.307 178.805 176.600 -0.171 0.000 0.997 112 E CA 1.872 58.134 56.400 -0.230 0.000 0.801 112 E CB 0.013 29.726 29.700 0.020 0.000 0.746 112 E HN 0.723 nan 8.360 nan 0.000 0.450 113 S N 0.136 115.763 115.700 -0.121 0.000 2.374 113 S HA -0.165 4.305 4.470 0.000 0.000 0.227 113 S C 1.651 176.204 174.600 -0.079 0.000 1.037 113 S CA 1.368 59.519 58.200 -0.081 0.000 1.024 113 S CB 0.034 63.189 63.200 -0.076 0.000 0.861 113 S HN 0.094 nan 8.310 nan 0.000 0.456 114 K N 0.779 121.118 120.400 -0.100 0.000 2.400 114 K HA 0.157 4.477 4.320 0.000 0.000 0.194 114 K C 0.335 176.882 176.600 -0.088 0.000 1.033 114 K CA 0.226 56.493 56.287 -0.034 0.000 1.021 114 K CB -0.114 32.464 32.500 0.129 0.000 0.808 114 K HN 0.483 nan 8.250 nan 0.000 0.505 115 K N 0.930 121.199 120.400 -0.218 0.000 3.096 115 K HA -0.216 4.104 4.320 0.000 0.000 0.266 115 K C -0.127 176.370 176.600 -0.171 0.000 1.043 115 K CA 0.734 56.913 56.287 -0.180 0.000 0.758 115 K CB -1.276 31.214 32.500 -0.018 0.000 1.260 115 K HN 0.206 nan 8.250 nan 0.000 0.481 116 K N 0.039 120.209 120.400 -0.384 0.000 2.575 116 K HA 0.481 4.802 4.320 0.000 0.000 0.279 116 K C -1.304 175.080 176.600 -0.361 0.000 0.969 116 K CA -0.782 55.350 56.287 -0.259 0.000 0.868 116 K CB 1.218 33.593 32.500 -0.207 0.000 1.457 116 K HN -0.047 nan 8.250 nan 0.000 0.426 117 F N 1.708 121.630 119.950 -0.047 0.000 2.404 117 F HA 0.415 4.943 4.527 0.000 0.000 0.339 117 F C -0.505 175.309 175.800 0.024 0.000 1.105 117 F CA -0.305 57.765 58.000 0.117 0.000 1.087 117 F CB 0.857 39.916 39.000 0.099 0.000 1.143 117 F HN 0.284 nan 8.300 nan 0.000 0.491 118 Y N 3.191 123.762 120.300 0.452 0.000 2.341 118 Y HA 0.511 5.061 4.550 0.000 0.000 0.338 118 Y C -0.695 175.376 175.900 0.286 0.000 0.965 118 Y CA -1.041 57.274 58.100 0.359 0.000 1.108 118 Y CB 1.769 40.464 38.460 0.392 0.000 1.180 118 Y HN 0.393 nan 8.280 nan 0.000 0.458 119 L N 4.842 126.167 121.223 0.170 0.000 2.287 119 L HA 0.603 4.943 4.340 0.000 0.000 0.287 119 L C -1.761 175.133 176.870 0.039 0.000 1.022 119 L CA -0.426 54.298 54.840 -0.193 0.000 0.814 119 L CB -0.023 41.586 42.059 -0.749 0.000 1.217 119 L HN 0.393 nan 8.230 nan 0.000 0.420 120 F N 6.254 126.267 119.950 0.105 0.000 2.436 120 F HA 0.651 5.179 4.527 0.000 0.000 0.340 120 F C -0.315 175.599 175.800 0.190 0.000 1.113 120 F CA -0.025 58.093 58.000 0.196 0.000 1.022 120 F CB 1.321 40.458 39.000 0.228 0.000 1.128 120 F HN 0.571 nan 8.300 nan 0.000 0.466 121 Y N -1.086 119.308 120.300 0.156 0.000 2.788 121 Y HA 0.746 5.296 4.550 0.000 0.000 0.335 121 Y C -1.542 174.484 175.900 0.210 0.000 1.287 121 Y CA -1.779 56.404 58.100 0.138 0.000 1.068 121 Y CB 0.762 39.293 38.460 0.119 0.000 1.340 121 Y HN 0.256 nan 8.280 nan 0.000 0.449 122 S N 0.555 116.466 115.700 0.352 0.000 2.482 122 S HA 0.937 5.407 4.470 0.000 0.000 0.303 122 S C -1.050 173.563 174.600 0.021 0.000 1.091 122 S CA -0.274 58.009 58.200 0.137 0.000 1.057 122 S CB 1.397 64.753 63.200 0.260 0.000 1.031 122 S HN 1.122 nan 8.310 nan 0.000 0.485 123 A N 2.007 124.661 122.820 -0.277 0.000 2.459 123 A HA 0.711 5.031 4.320 0.000 0.000 0.296 123 A C -0.123 177.026 177.584 -0.724 0.000 1.039 123 A CA -0.750 50.848 52.037 -0.732 0.000 0.698 123 A CB 0.431 19.049 19.000 -0.637 0.000 1.261 123 A HN 0.870 nan 8.150 nan 0.000 0.405 124 E N 1.616 121.001 120.200 -1.358 0.000 2.440 124 E HA -0.227 4.123 4.350 0.000 0.000 0.246 124 E C -0.310 175.939 176.600 -0.585 0.000 1.165 124 E CA 0.958 56.396 56.400 -1.602 0.000 0.726 124 E CB -1.386 27.656 29.700 -1.098 0.000 1.271 124 E HN 0.889 nan 8.360 nan 0.000 0.397 125 E N -1.724 118.143 120.200 -0.556 0.000 2.476 125 E HA -0.251 4.099 4.350 0.000 0.000 0.251 125 E C -0.478 176.045 176.600 -0.129 0.000 1.130 125 E CA 0.987 57.317 56.400 -0.116 0.000 0.736 125 E CB -1.038 28.730 29.700 0.113 0.000 1.298 125 E HN 0.496 nan 8.360 nan 0.000 0.400 126 H N -0.669 118.313 119.070 -0.148 0.000 2.679 126 H HA 0.444 5.000 4.556 0.000 0.000 0.360 126 H C 0.346 175.564 175.328 -0.183 0.000 1.105 126 H CA -0.671 55.277 56.048 -0.166 0.000 1.196 126 H CB 1.032 30.620 29.762 -0.290 0.000 1.636 126 H HN 0.194 nan 8.280 nan 0.000 0.531 127 I N 0.031 120.582 120.570 -0.030 0.000 2.474 127 I HA 0.508 4.678 4.170 0.000 0.000 0.287 127 I C -0.590 175.399 176.117 -0.214 0.000 1.048 127 I CA -0.151 61.104 61.300 -0.074 0.000 1.383 127 I CB 0.463 38.453 38.000 -0.017 0.000 1.412 127 I HN 0.353 nan 8.210 nan 0.000 0.531 128 C N 4.847 123.895 119.300 -0.421 0.000 3.090 128 C HA 0.785 5.245 4.460 0.000 0.000 0.305 128 C C -0.191 174.422 174.990 -0.629 0.000 1.292 128 C CA -0.643 58.001 59.018 -0.624 0.000 1.482 128 C CB 1.910 29.019 27.740 -1.052 0.000 1.897 128 C HN 0.764 nan 8.230 nan 0.000 0.469 129 V N 1.481 121.156 119.914 -0.398 0.000 2.789 129 V HA 0.935 5.056 4.120 0.000 0.000 0.311 129 V C -0.411 175.699 176.094 0.026 0.000 1.073 129 V CA 0.129 62.206 62.300 -0.371 0.000 0.921 129 V CB 1.761 33.108 31.823 -0.794 0.000 1.009 129 V HN 1.338 nan 8.190 nan 0.000 0.426 130 A N 3.827 126.751 122.820 0.173 0.000 2.479 130 A HA 1.013 5.333 4.320 0.000 0.000 0.296 130 A C -0.256 177.408 177.584 0.133 0.000 1.121 130 A CA -0.072 52.077 52.037 0.187 0.000 0.743 130 A CB 2.231 21.391 19.000 0.266 0.000 1.323 130 A HN 1.417 nan 8.150 nan 0.000 0.415 131 T N -1.908 112.681 114.554 0.058 0.000 2.916 131 T HA 0.816 5.166 4.350 0.000 0.000 0.292 131 T C -0.352 174.233 174.700 -0.192 0.000 1.064 131 T CA -0.288 61.755 62.100 -0.096 0.000 1.011 131 T CB 1.599 70.232 68.868 -0.391 0.000 1.152 131 T HN 1.679 nan 8.240 nan 0.000 0.510 132 S N -0.765 114.693 115.700 -0.403 0.000 2.550 132 S HA 0.512 4.982 4.470 0.000 0.000 0.270 132 S C 0.542 175.009 174.600 -0.221 0.000 1.145 132 S CA -0.111 57.731 58.200 -0.597 0.000 0.852 132 S CB 1.784 64.022 63.200 -1.603 0.000 1.119 132 S HN 0.975 nan 8.310 nan 0.000 0.465 133 T N 1.677 116.138 114.554 -0.155 0.000 3.081 133 T HA 0.264 4.614 4.350 0.000 0.000 0.255 133 T C 0.587 175.367 174.700 0.134 0.000 1.113 133 T CA 1.233 63.359 62.100 0.042 0.000 1.082 133 T CB -0.476 68.389 68.868 -0.005 0.000 0.939 133 T HN 0.860 nan 8.240 nan 0.000 0.506 134 T N -1.550 112.891 114.554 -0.189 0.000 2.916 134 T HA 0.538 4.889 4.350 0.000 0.000 0.292 134 T C -2.420 171.575 174.700 -1.174 0.000 1.055 134 T CA -1.781 60.047 62.100 -0.453 0.000 1.009 134 T CB 1.757 70.449 68.868 -0.293 0.000 1.118 134 T HN -0.321 nan 8.240 nan 0.000 0.497 135 P HA -0.112 nan 4.420 nan 0.000 0.217 135 P C 1.544 178.597 177.300 -0.412 0.000 1.150 135 P CA 0.956 63.264 63.100 -1.319 0.000 0.832 135 P CB 0.124 30.856 31.700 -1.613 0.000 0.787 136 E N -0.194 119.830 120.200 -0.293 0.000 2.285 136 E HA 0.070 4.420 4.350 0.000 0.000 0.194 136 E C 1.113 177.753 176.600 0.068 0.000 0.997 136 E CA 1.159 57.564 56.400 0.009 0.000 0.845 136 E CB -0.690 29.017 29.700 0.011 0.000 0.782 136 E HN 0.166 nan 8.360 nan 0.000 0.491 137 G N 1.800 110.488 108.800 -0.186 0.000 2.526 137 G HA2 -0.158 3.803 3.960 0.000 0.000 0.250 137 G HA3 -0.158 3.803 3.960 0.000 0.000 0.250 137 G C -2.748 172.032 174.900 -0.200 0.000 1.289 137 G CA -0.481 44.454 45.100 -0.275 0.000 0.947 137 G HN 0.195 nan 8.290 nan 0.000 0.517 138 P HA 0.537 nan 4.420 nan 0.000 0.271 138 P C -0.560 176.629 177.300 -0.184 0.000 1.216 138 P CA -0.058 62.990 63.100 -0.087 0.000 0.771 138 P CB 0.200 31.865 31.700 -0.059 0.000 0.864 139 F N 3.244 123.142 119.950 -0.087 0.000 2.404 139 F HA 0.463 4.990 4.527 0.000 0.000 0.345 139 F C 1.417 177.170 175.800 -0.077 0.000 1.110 139 F CA 0.168 58.114 58.000 -0.091 0.000 1.130 139 F CB 1.049 39.981 39.000 -0.114 0.000 1.129 139 F HN 0.099 nan 8.300 nan 0.000 0.500 140 R N 1.758 122.317 120.500 0.099 0.000 2.774 140 R HA 0.411 4.751 4.340 0.000 0.000 0.272 140 R C -1.324 175.019 176.300 0.072 0.000 1.000 140 R CA -1.243 54.896 56.100 0.064 0.000 0.906 140 R CB 2.391 32.697 30.300 0.010 0.000 1.227 140 R HN 0.576 nan 8.270 nan 0.000 0.468 141 Q N 1.026 120.879 119.800 0.088 0.000 2.256 141 Q HA 0.188 4.528 4.340 0.000 0.000 0.257 141 Q C 0.057 176.084 176.000 0.045 0.000 0.936 141 Q CA -0.413 55.437 55.803 0.079 0.000 0.903 141 Q CB 2.381 31.191 28.738 0.120 0.000 1.263 141 Q HN 0.595 nan 8.270 nan 0.000 0.440 142 E N 0.682 120.897 120.200 0.026 0.000 2.046 142 E HA -0.039 4.312 4.350 0.000 0.000 0.190 142 E C -0.037 176.576 176.600 0.022 0.000 0.982 142 E CA 0.735 57.144 56.400 0.015 0.000 0.800 142 E CB 0.473 30.176 29.700 0.006 0.000 0.756 142 E HN 0.225 nan 8.360 nan 0.000 0.449 143 V N 1.929 121.859 119.914 0.026 0.000 2.417 143 V HA 0.141 4.262 4.120 0.000 0.000 0.291 143 V C -0.507 175.615 176.094 0.048 0.000 1.024 143 V CA -0.669 61.649 62.300 0.029 0.000 0.861 143 V CB 1.624 33.457 31.823 0.016 0.000 0.985 143 V HN 0.005 nan 8.190 nan 0.000 0.436 144 K N 4.439 124.880 120.400 0.069 0.000 2.278 144 K HA 0.349 4.670 4.320 0.000 0.000 0.237 144 K C -0.060 176.644 176.600 0.174 0.000 1.229 144 K CA 0.082 56.445 56.287 0.126 0.000 1.155 144 K CB -0.278 32.292 32.500 0.117 0.000 1.590 144 K HN 0.482 nan 8.250 nan 0.000 0.290 145 Q N 0.841 120.679 119.800 0.064 0.000 2.451 145 Q HA 0.471 4.811 4.340 0.000 0.000 0.281 145 Q C -2.469 173.354 176.000 -0.295 0.000 1.099 145 Q CA -2.125 53.621 55.803 -0.095 0.000 0.806 145 Q CB 1.881 30.575 28.738 -0.073 0.000 1.419 145 Q HN 0.158 nan 8.270 nan 0.000 0.427 146 P HA 0.307 nan 4.420 nan 0.000 0.279 146 P C 0.701 177.876 177.300 -0.209 0.000 1.282 146 P CA -0.323 62.491 63.100 -0.477 0.000 0.788 146 P CB 1.000 32.327 31.700 -0.623 0.000 1.139 147 I N -1.763 118.738 120.570 -0.115 0.000 2.252 147 I HA -0.051 4.119 4.170 0.000 0.000 0.245 147 I C 1.059 177.235 176.117 0.098 0.000 1.102 147 I CA 1.506 62.791 61.300 -0.026 0.000 1.385 147 I CB -0.294 37.678 38.000 -0.046 0.000 1.064 147 I HN 0.457 nan 8.210 nan 0.000 0.414 148 W N -1.143 120.037 121.300 -0.200 0.000 3.038 148 W HA 0.415 5.075 4.660 0.000 0.000 0.347 148 W C 0.557 177.008 176.519 -0.114 0.000 1.219 148 W CA -1.245 56.005 57.345 -0.157 0.000 1.142 148 W CB 0.387 29.744 29.460 -0.172 0.000 1.484 148 W HN -0.406 nan 8.180 nan 0.000 0.586 149 S N 0.082 115.649 115.700 -0.222 0.000 2.414 149 S HA -0.132 4.338 4.470 0.000 0.000 0.227 149 S C 0.457 174.773 174.600 -0.474 0.000 1.022 149 S CA 0.849 58.882 58.200 -0.278 0.000 0.958 149 S CB -0.183 62.914 63.200 -0.171 0.000 0.797 149 S HN 0.465 nan 8.310 nan 0.000 0.493 150 E N 2.012 121.546 120.200 -1.111 0.000 2.373 150 E HA 0.074 4.424 4.350 0.000 0.000 0.267 150 E C -0.677 175.411 176.600 -0.853 0.000 1.032 150 E CA -0.305 55.486 56.400 -1.016 0.000 0.889 150 E CB 0.464 29.352 29.700 -1.353 0.000 0.984 150 E HN 0.132 nan 8.360 nan 0.000 0.425 151 K N 2.184 122.257 120.400 -0.544 0.000 2.484 151 K HA 0.052 4.372 4.320 0.000 0.000 0.280 151 K C -0.733 175.772 176.600 -0.158 0.000 1.013 151 K CA 0.543 56.586 56.287 -0.408 0.000 1.029 151 K CB 0.401 32.883 32.500 -0.031 0.000 0.902 151 K HN 0.563 nan 8.250 nan 0.000 0.481 152 S N 2.168 117.814 115.700 -0.091 0.000 2.567 152 S HA 0.697 5.167 4.470 0.000 0.000 0.270 152 S C -0.717 173.963 174.600 0.133 0.000 1.152 152 S CA -1.185 57.013 58.200 -0.002 0.000 0.835 152 S CB 0.966 64.295 63.200 0.215 0.000 1.115 152 S HN 0.663 nan 8.310 nan 0.000 0.459 153 I N -3.064 117.633 120.570 0.212 0.000 3.352 153 I HA 0.743 4.913 4.170 0.000 0.000 0.316 153 I C -1.516 174.828 176.117 0.379 0.000 1.214 153 I CA -1.053 60.456 61.300 0.347 0.000 0.934 153 I CB 1.763 40.100 38.000 0.562 0.000 1.310 153 I HN 0.612 nan 8.210 nan 0.000 0.475 154 D N 1.023 121.683 120.400 0.434 0.000 2.800 154 D HA -0.135 4.505 4.640 0.000 0.000 0.232 154 D C 0.132 176.663 176.300 0.384 0.000 1.137 154 D CA 1.453 55.722 54.000 0.448 0.000 0.718 154 D CB -1.806 39.257 40.800 0.437 0.000 1.084 154 D HN 1.067 nan 8.370 nan 0.000 0.432 155 T N -2.429 112.341 114.554 0.360 0.000 2.891 155 T HA 0.216 4.566 4.350 0.000 0.000 0.296 155 T C 0.395 175.275 174.700 0.300 0.000 1.025 155 T CA 0.050 62.350 62.100 0.333 0.000 1.149 155 T CB 1.494 70.569 68.868 0.344 0.000 1.007 155 T HN 0.184 nan 8.240 nan 0.000 0.528 156 S N 2.567 118.433 115.700 0.277 0.000 2.668 156 S HA 0.474 4.944 4.470 0.000 0.000 0.277 156 S C -0.969 173.745 174.600 0.189 0.000 1.170 156 S CA -1.006 57.356 58.200 0.269 0.000 0.994 156 S CB 0.884 64.261 63.200 0.295 0.000 1.051 156 S HN 0.846 nan 8.310 nan 0.000 0.484 157 L N 5.546 126.723 121.223 -0.078 0.000 2.326 157 L HA 0.760 5.101 4.340 0.000 0.000 0.278 157 L C -1.083 175.752 176.870 -0.058 0.000 1.092 157 L CA -0.072 54.559 54.840 -0.348 0.000 0.810 157 L CB 0.781 42.212 42.059 -1.047 0.000 1.153 157 L HN 0.657 nan 8.230 nan 0.000 0.439 158 F N 6.059 126.017 119.950 0.012 0.000 2.539 158 F HA 0.628 5.155 4.527 0.000 0.000 0.318 158 F C -1.103 174.783 175.800 0.144 0.000 1.135 158 F CA -0.883 57.211 58.000 0.155 0.000 0.915 158 F CB 1.120 40.360 39.000 0.399 0.000 1.176 158 F HN 0.329 nan 8.300 nan 0.000 0.440 159 I N 5.758 125.931 120.570 -0.661 0.000 2.330 159 I HA 0.224 4.394 4.170 0.000 0.000 0.289 159 I C -0.215 175.352 176.117 -0.916 0.000 1.001 159 I CA -0.680 60.283 61.300 -0.562 0.000 1.193 159 I CB 1.091 38.901 38.000 -0.315 0.000 1.345 159 I HN 0.533 nan 8.210 nan 0.000 0.461 160 D N 4.134 124.154 120.400 -0.633 0.000 2.377 160 D HA 0.013 4.654 4.640 0.000 0.000 0.245 160 D C 0.901 177.159 176.300 -0.071 0.000 1.196 160 D CA -0.130 53.706 54.000 -0.274 0.000 0.962 160 D CB 1.043 42.041 40.800 0.329 0.000 1.127 160 D HN 0.430 nan 8.370 nan 0.000 0.471 161 D N -0.170 120.271 120.400 0.069 0.000 2.190 161 D HA -0.181 4.459 4.640 0.000 0.000 0.200 161 D C 0.992 177.320 176.300 0.046 0.000 0.992 161 D CA 1.048 55.086 54.000 0.063 0.000 0.854 161 D CB -0.165 40.692 40.800 0.095 0.000 0.936 161 D HN 0.539 nan 8.370 nan 0.000 0.462 162 D N -0.992 119.447 120.400 0.065 0.000 2.336 162 D HA 0.113 4.753 4.640 0.000 0.000 0.229 162 D C 1.503 177.807 176.300 0.006 0.000 1.061 162 D CA 0.718 54.745 54.000 0.045 0.000 0.875 162 D CB -0.282 40.558 40.800 0.068 0.000 0.904 162 D HN 0.210 nan 8.370 nan 0.000 0.525 163 G N -0.426 108.361 108.800 -0.023 0.000 2.159 163 G HA2 -0.275 3.685 3.960 0.000 0.000 0.256 163 G HA3 -0.275 3.685 3.960 0.000 0.000 0.256 163 G C 0.314 175.153 174.900 -0.101 0.000 0.977 163 G CA 0.402 45.461 45.100 -0.068 0.000 0.652 163 G HN 0.452 nan 8.290 nan 0.000 0.531 164 T N 3.675 118.186 114.554 -0.072 0.000 2.814 164 T HA 0.505 4.855 4.350 0.000 0.000 0.297 164 T C -2.075 172.455 174.700 -0.284 0.000 0.956 164 T CA -0.360 61.641 62.100 -0.165 0.000 1.123 164 T CB 2.088 70.900 68.868 -0.094 0.000 0.902 164 T HN 0.265 nan 8.240 nan 0.000 0.528 165 P HA 0.427 nan 4.420 nan 0.000 0.294 165 P C -1.513 175.456 177.300 -0.551 0.000 1.294 165 P CA -0.678 62.210 63.100 -0.354 0.000 0.827 165 P CB 0.683 32.214 31.700 -0.282 0.000 0.992 166 Y N 1.701 121.979 120.300 -0.035 0.000 2.425 166 Y HA 0.519 5.069 4.550 0.000 0.000 0.344 166 Y C -0.067 175.757 175.900 -0.127 0.000 0.969 166 Y CA -1.067 56.995 58.100 -0.062 0.000 1.052 166 Y CB 2.284 40.777 38.460 0.055 0.000 1.215 166 Y HN 0.176 nan 8.280 nan 0.000 0.451 167 L N 3.884 125.060 121.223 -0.078 0.000 2.333 167 L HA 0.570 4.910 4.340 0.000 0.000 0.280 167 L C -1.747 175.094 176.870 -0.048 0.000 1.004 167 L CA -0.859 53.960 54.840 -0.035 0.000 0.820 167 L CB 0.491 42.531 42.059 -0.032 0.000 1.247 167 L HN 0.483 nan 8.230 nan 0.000 0.416 168 Y N 5.824 126.250 120.300 0.211 0.000 2.342 168 Y HA 0.687 5.237 4.550 0.000 0.000 0.334 168 Y C -0.211 175.835 175.900 0.243 0.000 1.067 168 Y CA -0.245 57.916 58.100 0.100 0.000 1.128 168 Y CB 1.290 39.765 38.460 0.026 0.000 1.200 168 Y HN 0.556 nan 8.280 nan 0.000 0.464 169 F N -1.261 118.802 119.950 0.189 0.000 2.773 169 F HA 0.706 5.233 4.527 0.000 0.000 0.314 169 F C -2.113 173.784 175.800 0.162 0.000 1.160 169 F CA -1.610 56.487 58.000 0.161 0.000 0.920 169 F CB 0.300 39.369 39.000 0.115 0.000 1.323 169 F HN 0.079 nan 8.300 nan 0.000 0.457 170 V N 2.298 122.393 119.914 0.301 0.000 2.439 170 V HA 0.611 4.731 4.120 0.000 0.000 0.282 170 V C -0.123 175.968 176.094 -0.005 0.000 1.039 170 V CA -0.588 61.779 62.300 0.111 0.000 0.913 170 V CB 1.488 33.349 31.823 0.063 0.000 0.983 170 V HN 0.753 nan 8.190 nan 0.000 0.460 171 R N 3.140 123.611 120.500 -0.047 0.000 2.828 171 R HA 0.554 4.894 4.340 0.000 0.000 0.264 171 R C -1.144 174.990 176.300 -0.277 0.000 1.022 171 R CA -0.656 55.291 56.100 -0.256 0.000 1.021 171 R CB 1.470 31.597 30.300 -0.289 0.000 1.163 171 R HN 0.542 nan 8.270 nan 0.000 0.494 172 F N 0.584 120.620 119.950 0.144 0.000 2.899 172 F HA 0.143 4.670 4.527 0.000 0.000 0.308 172 F C 1.497 177.373 175.800 0.126 0.000 1.221 172 F CA -0.465 57.620 58.000 0.142 0.000 1.265 172 F CB 0.143 39.211 39.000 0.113 0.000 1.253 172 F HN 0.580 nan 8.300 nan 0.000 0.534 173 T N -4.234 110.483 114.554 0.272 0.000 3.067 173 T HA 0.043 4.393 4.350 0.000 0.000 0.257 173 T C 0.438 175.271 174.700 0.222 0.000 1.105 173 T CA 0.574 62.824 62.100 0.249 0.000 1.104 173 T CB 0.178 69.262 68.868 0.359 0.000 0.925 173 T HN 0.169 nan 8.240 nan 0.000 0.498 174 D N 0.149 120.678 120.400 0.215 0.000 3.361 174 D HA 0.364 5.004 4.640 0.000 0.000 0.246 174 D C 0.601 176.991 176.300 0.150 0.000 1.395 174 D CA 0.624 54.715 54.000 0.151 0.000 0.839 174 D CB 0.322 41.193 40.800 0.118 0.000 1.469 174 D HN 0.507 nan 8.370 nan 0.000 0.636 175 G N 1.984 110.892 108.800 0.180 0.000 2.645 175 G HA2 -0.285 3.675 3.960 0.000 0.000 0.246 175 G HA3 -0.285 3.675 3.960 0.000 0.000 0.246 175 G C -0.142 174.935 174.900 0.295 0.000 1.322 175 G CA -0.550 44.676 45.100 0.210 0.000 0.898 175 G HN 0.471 nan 8.290 nan 0.000 0.573 176 N N -0.210 118.679 118.700 0.316 0.000 2.452 176 N HA 0.460 5.200 4.740 0.000 0.000 0.266 176 N C -0.068 175.547 175.510 0.174 0.000 1.175 176 N CA 0.040 53.278 53.050 0.313 0.000 0.945 176 N CB 1.477 40.171 38.487 0.345 0.000 1.063 176 N HN 0.659 nan 8.380 nan 0.000 0.472 177 V N 3.388 123.397 119.914 0.158 0.000 2.588 177 V HA 0.412 4.532 4.120 0.000 0.000 0.304 177 V C 0.353 176.496 176.094 0.082 0.000 1.042 177 V CA -0.818 61.536 62.300 0.090 0.000 0.877 177 V CB 1.815 33.754 31.823 0.193 0.000 0.996 177 V HN 0.491 nan 8.190 nan 0.000 0.425 178 I N 3.942 124.445 120.570 -0.112 0.000 2.396 178 I HA 0.242 4.412 4.170 0.000 0.000 0.289 178 I C -0.557 175.398 176.117 -0.270 0.000 1.056 178 I CA 0.360 61.576 61.300 -0.139 0.000 1.365 178 I CB 0.580 38.450 38.000 -0.217 0.000 1.407 178 I HN 0.563 nan 8.210 nan 0.000 0.509 179 W N 5.516 126.556 121.300 -0.433 0.000 2.736 179 W HA 0.724 5.384 4.660 0.000 0.000 0.355 179 W C -0.609 175.467 176.519 -0.737 0.000 1.102 179 W CA -0.624 56.391 57.345 -0.551 0.000 1.164 179 W CB 1.289 30.356 29.460 -0.654 0.000 1.422 179 W HN 0.056 nan 8.180 nan 0.000 0.572 180 V N 1.300 121.052 119.914 -0.270 0.000 2.971 180 V HA 0.910 5.030 4.120 0.000 0.000 0.309 180 V C -1.321 174.716 176.094 -0.095 0.000 1.130 180 V CA -0.866 61.222 62.300 -0.354 0.000 0.964 180 V CB 1.648 33.203 31.823 -0.447 0.000 1.029 180 V HN 0.771 nan 8.190 nan 0.000 0.427 181 A N 4.318 127.134 122.820 -0.007 0.000 2.539 181 A HA 0.754 5.075 4.320 0.000 0.000 0.296 181 A C -0.737 176.846 177.584 -0.002 0.000 1.073 181 A CA -0.583 51.475 52.037 0.035 0.000 0.700 181 A CB 1.944 20.950 19.000 0.011 0.000 1.296 181 A HN 0.938 nan 8.150 nan 0.000 0.405 185 D N 0.874 121.222 120.400 -0.088 0.000 2.218 185 D HA -0.070 4.571 4.640 0.000 0.000 0.204 185 D C 1.613 177.865 176.300 -0.080 0.000 0.976 185 D CA 1.853 55.798 54.000 -0.092 0.000 0.853 185 D CB -0.180 40.575 40.800 -0.075 0.000 0.939 185 D HN 0.840 nan 8.370 nan 0.000 0.481 186 D N 0.558 120.929 120.400 -0.047 0.000 2.371 186 D HA -0.091 4.549 4.640 0.000 0.000 0.221 186 D C 1.074 177.365 176.300 -0.015 0.000 0.986 186 D CA 0.054 54.046 54.000 -0.012 0.000 0.899 186 D CB -0.169 40.641 40.800 0.017 0.000 0.902 186 D HN 0.215 nan 8.370 nan 0.000 0.530 190 I N -1.395 119.079 120.570 -0.160 0.000 2.607 190 I HA 0.658 4.828 4.170 0.000 0.000 0.305 190 I C -0.684 175.341 176.117 -0.155 0.000 0.995 190 I CA -0.999 60.176 61.300 -0.208 0.000 1.148 190 I CB 1.364 39.135 38.000 -0.381 0.000 1.323 190 I HN 0.544 nan 8.210 nan 0.000 0.461 191 K N 3.639 123.963 120.400 -0.128 0.000 2.266 191 K HA 0.198 4.518 4.320 0.000 0.000 0.274 191 K C 0.967 177.520 176.600 -0.078 0.000 1.090 191 K CA -0.101 56.137 56.287 -0.082 0.000 0.925 191 K CB 1.045 33.503 32.500 -0.071 0.000 1.225 191 K HN 0.838 nan 8.250 nan 0.000 0.458 192 T N -1.102 113.411 114.554 -0.067 0.000 2.881 192 T HA -0.174 4.176 4.350 0.000 0.000 0.270 192 T C 1.539 176.241 174.700 0.003 0.000 1.068 192 T CA 1.019 63.089 62.100 -0.050 0.000 1.131 192 T CB -0.048 68.829 68.868 0.015 0.000 0.871 192 T HN 0.598 nan 8.240 nan 0.000 0.479 193 E N 2.435 122.641 120.200 0.009 0.000 2.401 193 E HA -0.136 4.214 4.350 0.000 0.000 0.199 193 E C 1.713 178.332 176.600 0.031 0.000 1.023 193 E CA 1.476 57.891 56.400 0.024 0.000 0.859 193 E CB -0.998 28.712 29.700 0.017 0.000 0.780 193 E HN 0.767 nan 8.360 nan 0.000 0.523 194 T N -1.145 113.423 114.554 0.022 0.000 3.122 194 T HA 0.274 4.625 4.350 0.000 0.000 0.250 194 T C 0.914 175.656 174.700 0.070 0.000 1.067 194 T CA -0.482 61.642 62.100 0.039 0.000 0.966 194 T CB -0.403 68.480 68.868 0.025 0.000 1.002 194 T HN 0.005 nan 8.240 nan 0.000 0.542 195 L N 2.647 123.924 121.223 0.091 0.000 2.540 195 L HA 0.269 4.609 4.340 0.000 0.000 0.276 195 L C 0.322 177.351 176.870 0.265 0.000 1.212 195 L CA 0.153 55.105 54.840 0.186 0.000 0.893 195 L CB 0.114 42.288 42.059 0.191 0.000 1.138 195 L HN 0.350 nan 8.230 nan 0.000 0.491 196 N N 2.777 121.638 118.700 0.268 0.000 2.235 196 N HA 0.194 4.934 4.740 0.000 0.000 0.293 196 N C -1.401 173.993 175.510 -0.193 0.000 1.083 196 N CA -0.683 52.410 53.050 0.073 0.000 0.801 196 N CB 2.560 41.062 38.487 0.024 0.000 1.559 196 N HN 0.541 nan 8.380 nan 0.000 0.472 197 Q N 1.221 120.624 119.800 -0.661 0.000 2.274 197 Q HA 0.337 4.677 4.340 0.000 0.000 0.256 197 Q C -0.141 175.540 176.000 -0.533 0.000 0.927 197 Q CA -0.457 54.612 55.803 -1.224 0.000 0.939 197 Q CB 0.898 28.782 28.738 -1.423 0.000 1.201 197 Q HN 0.699 nan 8.270 nan 0.000 0.426 198 C N 4.063 123.053 119.300 -0.516 0.000 2.598 198 C HA 0.436 4.896 4.460 0.000 0.000 0.291 198 C C 0.206 174.916 174.990 -0.467 0.000 1.437 198 C CA -0.420 58.359 59.018 -0.398 0.000 1.864 198 C CB 0.287 27.675 27.740 -0.587 0.000 2.068 198 C HN 0.712 nan 8.230 nan 0.000 0.618 199 I N 1.498 121.758 120.570 -0.517 0.000 2.569 199 I HA 0.418 4.588 4.170 0.000 0.000 0.290 199 I C -0.511 175.372 176.117 -0.390 0.000 1.088 199 I CA -0.213 60.774 61.300 -0.521 0.000 1.047 199 I CB 1.332 38.840 38.000 -0.820 0.000 1.237 199 I HN 0.326 nan 8.210 nan 0.000 0.421 200 K N 3.686 123.903 120.400 -0.305 0.000 2.328 200 K HA 0.833 5.153 4.320 0.000 0.000 0.246 200 K C -0.588 175.899 176.600 -0.188 0.000 0.955 200 K CA -0.582 55.591 56.287 -0.191 0.000 0.817 200 K CB 2.442 34.859 32.500 -0.138 0.000 1.208 200 K HN 0.725 nan 8.250 nan 0.000 0.432 201 A N 2.806 125.550 122.820 -0.127 0.000 2.396 201 A HA 0.191 4.512 4.320 0.000 0.000 0.279 201 A C -0.178 177.329 177.584 -0.128 0.000 1.165 201 A CA 0.114 52.064 52.037 -0.145 0.000 0.824 201 A CB 0.009 18.953 19.000 -0.094 0.000 1.100 201 A HN 0.975 nan 8.150 nan 0.000 0.516 202 E N 1.529 121.636 120.200 -0.156 0.000 2.550 202 E HA 0.109 4.459 4.350 0.000 0.000 0.206 202 E C 0.278 176.816 176.600 -0.103 0.000 0.845 202 E CA 0.313 56.648 56.400 -0.108 0.000 1.461 202 E CB 0.661 30.308 29.700 -0.088 0.000 1.452 202 E HN 0.687 nan 8.360 nan 0.000 0.780 203 V N -0.779 119.047 119.914 -0.146 0.000 2.966 203 V HA 0.361 4.481 4.120 0.000 0.000 0.317 203 V C 1.387 177.400 176.094 -0.135 0.000 1.070 203 V CA -0.220 62.021 62.300 -0.098 0.000 1.008 203 V CB 1.686 33.497 31.823 -0.019 0.000 1.070 203 V HN 0.086 nan 8.190 nan 0.000 0.457 204 S N 2.339 118.024 115.700 -0.025 0.000 2.378 204 S HA -0.217 4.253 4.470 0.000 0.000 0.229 204 S C 1.555 176.172 174.600 0.029 0.000 1.052 204 S CA 2.700 60.908 58.200 0.013 0.000 1.084 204 S CB -0.589 62.648 63.200 0.062 0.000 0.950 204 S HN 1.087 nan 8.310 nan 0.000 0.440 205 W N 1.340 122.648 121.300 0.013 0.000 2.374 205 W HA -0.040 4.621 4.660 0.000 0.000 0.288 205 W C 1.234 177.778 176.519 0.041 0.000 1.218 205 W CA 1.131 58.485 57.345 0.016 0.000 1.245 205 W CB -0.822 28.634 29.460 -0.007 0.000 1.126 205 W HN 0.433 nan 8.180 nan 0.000 0.545 206 E N 0.984 120.621 120.200 -0.938 0.000 2.482 206 E HA 0.040 4.391 4.350 0.000 0.000 0.196 206 E C 1.210 177.629 176.600 -0.301 0.000 1.047 206 E CA 0.386 56.264 56.400 -0.870 0.000 0.869 206 E CB -0.084 29.085 29.700 -0.885 0.000 0.836 206 E HN 0.290 nan 8.360 nan 0.000 0.520 207 L N 1.100 122.225 121.223 -0.162 0.000 3.209 207 L HA 0.237 4.577 4.340 0.000 0.000 0.279 207 L C 0.920 177.794 176.870 0.006 0.000 1.301 207 L CA -0.104 54.702 54.840 -0.057 0.000 1.004 207 L CB 0.388 42.412 42.059 -0.058 0.000 1.402 207 L HN 0.109 nan 8.230 nan 0.000 0.577 208 L N -0.411 120.837 121.223 0.041 0.000 2.179 208 L HA 0.058 4.399 4.340 0.000 0.000 0.208 208 L C 0.894 177.809 176.870 0.075 0.000 1.096 208 L CA 1.113 55.997 54.840 0.074 0.000 0.779 208 L CB 0.073 42.201 42.059 0.115 0.000 0.922 208 L HN 0.402 nan 8.230 nan 0.000 0.443 209 Q N -0.699 119.155 119.800 0.090 0.000 2.313 209 Q HA 0.440 4.780 4.340 0.000 0.000 0.255 209 Q C -0.277 175.787 176.000 0.107 0.000 0.944 209 Q CA 0.160 56.016 55.803 0.088 0.000 0.881 209 Q CB 1.805 30.609 28.738 0.110 0.000 1.375 209 Q HN 0.195 nan 8.270 nan 0.000 0.422 210 G N 3.076 111.917 108.800 0.068 0.000 2.697 210 G HA2 -0.303 3.658 3.960 0.000 0.000 0.240 210 G HA3 -0.303 3.658 3.960 0.000 0.000 0.240 210 G C -0.810 174.138 174.900 0.080 0.000 1.346 210 G CA 0.058 45.206 45.100 0.081 0.000 0.887 210 G HN 0.580 nan 8.290 nan 0.000 0.569 211 K N -0.448 120.010 120.400 0.097 0.000 2.646 211 K HA 0.579 4.899 4.320 0.000 0.000 0.210 211 K C -0.954 175.717 176.600 0.118 0.000 1.020 211 K CA -0.567 55.765 56.287 0.076 0.000 1.040 211 K CB 1.045 33.582 32.500 0.062 0.000 1.253 211 K HN 0.566 nan 8.250 nan 0.000 0.532 212 V N 2.340 122.325 119.914 0.119 0.000 2.525 212 V HA 0.645 4.766 4.120 0.000 0.000 0.299 212 V C -0.857 175.310 176.094 0.122 0.000 1.034 212 V CA -0.883 61.522 62.300 0.174 0.000 0.863 212 V CB 1.619 33.601 31.823 0.264 0.000 0.999 212 V HN 0.737 nan 8.190 nan 0.000 0.423 213 A N 4.987 127.869 122.820 0.104 0.000 2.335 213 A HA 0.945 5.265 4.320 0.000 0.000 0.304 213 A C -0.349 177.304 177.584 0.114 0.000 1.118 213 A CA -0.397 51.675 52.037 0.058 0.000 0.757 213 A CB 1.145 20.063 19.000 -0.137 0.000 1.188 213 A HN 0.978 nan 8.150 nan 0.000 0.460 214 E N 0.874 121.175 120.200 0.170 0.000 2.343 214 E HA 0.599 4.949 4.350 0.000 0.000 0.257 214 E C 0.356 177.004 176.600 0.079 0.000 1.079 214 E CA -0.767 55.736 56.400 0.171 0.000 0.891 214 E CB 0.326 30.197 29.700 0.285 0.000 1.732 214 E HN 1.918 nan 8.360 nan 0.000 0.465 215 G N 1.782 110.551 108.800 -0.050 0.000 2.393 215 G HA2 -0.177 3.784 3.960 0.000 0.000 0.299 215 G HA3 -0.177 3.784 3.960 0.000 0.000 0.299 215 G C -2.195 172.621 174.900 -0.141 0.000 0.990 215 G CA 0.236 45.033 45.100 -0.506 0.000 1.118 215 G HN 0.409 nan 8.290 nan 0.000 0.513 216 P HA 0.389 nan 4.420 nan 0.000 0.271 216 P C -0.104 177.238 177.300 0.071 0.000 1.218 216 P CA 0.131 63.250 63.100 0.031 0.000 0.780 216 P CB 1.508 33.221 31.700 0.021 0.000 0.901 217 S N 2.067 117.794 115.700 0.046 0.000 2.541 217 S HA 0.507 4.977 4.470 0.000 0.000 0.280 217 S C -0.913 173.668 174.600 -0.032 0.000 1.112 217 S CA -0.663 57.601 58.200 0.107 0.000 0.925 217 S CB 1.186 64.510 63.200 0.207 0.000 1.067 217 S HN 0.360 nan 8.310 nan 0.000 0.479 218 L N 3.735 124.948 121.223 -0.017 0.000 2.349 218 L HA 0.642 4.983 4.340 0.000 0.000 0.278 218 L C -1.533 175.363 176.870 0.043 0.000 0.996 218 L CA -0.545 54.207 54.840 -0.147 0.000 0.825 218 L CB 1.040 42.857 42.059 -0.403 0.000 1.243 218 L HN 0.681 nan 8.230 nan 0.000 0.412 219 L N 4.453 125.694 121.223 0.031 0.000 2.386 219 L HA 0.523 4.863 4.340 0.000 0.000 0.271 219 L C -0.404 176.518 176.870 0.087 0.000 0.993 219 L CA -0.643 54.249 54.840 0.087 0.000 0.819 219 L CB 2.720 44.762 42.059 -0.028 0.000 1.294 219 L HN 0.522 nan 8.230 nan 0.000 0.414 220 K N 3.586 124.046 120.400 0.100 0.000 2.221 220 K HA 0.568 4.888 4.320 0.000 0.000 0.258 220 K C -1.247 175.371 176.600 0.031 0.000 0.944 220 K CA -0.678 55.591 56.287 -0.030 0.000 0.823 220 K CB 1.700 34.174 32.500 -0.043 0.000 1.113 220 K HN 0.501 nan 8.250 nan 0.000 0.431 221 K N 3.367 123.790 120.400 0.039 0.000 2.571 221 K HA 0.170 4.490 4.320 0.000 0.000 0.252 221 K C -1.029 175.598 176.600 0.044 0.000 0.956 221 K CA -0.507 55.802 56.287 0.036 0.000 0.822 221 K CB 0.895 33.375 32.500 -0.032 0.000 1.286 221 K HN 0.756 nan 8.250 nan 0.000 0.439 222 N N 2.481 121.189 118.700 0.013 0.000 2.716 222 N HA -0.227 4.513 4.740 0.000 0.000 0.250 222 N C 0.477 175.979 175.510 -0.014 0.000 1.033 222 N CA 1.741 54.796 53.050 0.008 0.000 0.727 222 N CB -1.152 37.347 38.487 0.020 0.000 0.950 222 N HN 1.112 nan 8.380 nan 0.000 0.541 223 G N -2.920 105.844 108.800 -0.061 0.000 2.184 223 G HA2 -0.323 3.638 3.960 0.000 0.000 0.264 223 G HA3 -0.323 3.638 3.960 0.000 0.000 0.264 223 G C 0.028 174.835 174.900 -0.155 0.000 0.975 223 G CA 0.442 45.485 45.100 -0.095 0.000 0.642 223 G HN 0.479 nan 8.290 nan 0.000 0.536 224 V N 0.460 120.263 119.914 -0.184 0.000 2.513 224 V HA 0.651 4.771 4.120 0.000 0.000 0.299 224 V C -0.219 175.634 176.094 -0.402 0.000 1.035 224 V CA -1.109 61.044 62.300 -0.245 0.000 0.889 224 V CB 1.486 33.151 31.823 -0.264 0.000 0.988 224 V HN 0.212 nan 8.190 nan 0.000 0.440 225 Y N 3.283 123.394 120.300 -0.315 0.000 2.328 225 Y HA 0.546 5.097 4.550 0.000 0.000 0.337 225 Y C -0.498 175.270 175.900 -0.220 0.000 1.008 225 Y CA -0.505 57.470 58.100 -0.208 0.000 1.129 225 Y CB 1.070 39.408 38.460 -0.203 0.000 1.185 225 Y HN 0.518 nan 8.280 nan 0.000 0.476 226 Y N 3.822 124.220 120.300 0.163 0.000 2.356 226 Y HA 0.373 4.923 4.550 0.000 0.000 0.334 226 Y C -0.322 175.614 175.900 0.060 0.000 0.958 226 Y CA -0.720 57.476 58.100 0.161 0.000 1.196 226 Y CB 1.117 39.574 38.460 -0.005 0.000 1.137 226 Y HN 0.479 nan 8.280 nan 0.000 0.485 227 L N 6.059 127.358 121.223 0.126 0.000 2.264 227 L HA 0.527 4.867 4.340 0.000 0.000 0.287 227 L C -0.985 175.947 176.870 0.103 0.000 1.039 227 L CA -0.373 54.346 54.840 -0.202 0.000 0.829 227 L CB 0.172 41.705 42.059 -0.876 0.000 1.211 227 L HN 0.628 nan 8.230 nan 0.000 0.427 228 I N 5.768 126.401 120.570 0.106 0.000 2.331 228 I HA 0.312 4.483 4.170 0.000 0.000 0.292 228 I C -0.618 175.587 176.117 0.147 0.000 0.998 228 I CA -0.554 60.832 61.300 0.144 0.000 1.267 228 I CB 0.921 38.993 38.000 0.120 0.000 1.386 228 I HN 0.494 nan 8.210 nan 0.000 0.476 229 Y N 2.933 123.254 120.300 0.035 0.000 2.638 229 Y HA 0.758 5.308 4.550 0.000 0.000 0.339 229 Y C -0.727 175.189 175.900 0.027 0.000 1.084 229 Y CA -1.198 56.901 58.100 -0.003 0.000 1.068 229 Y CB 1.036 39.465 38.460 -0.052 0.000 1.294 229 Y HN 0.348 nan 8.280 nan 0.000 0.480 230 S N 0.563 116.321 115.700 0.097 0.000 2.593 230 S HA 0.937 5.408 4.470 0.000 0.000 0.297 230 S C -0.840 173.836 174.600 0.127 0.000 1.112 230 S CA -0.311 57.852 58.200 -0.061 0.000 1.043 230 S CB 1.452 64.448 63.200 -0.340 0.000 1.054 230 S HN 1.031 nan 8.310 nan 0.000 0.516 231 A N 2.378 125.224 122.820 0.043 0.000 2.556 231 A HA 0.873 5.194 4.320 0.000 0.000 0.294 231 A C -0.721 176.966 177.584 0.172 0.000 1.091 231 A CA -0.764 51.311 52.037 0.063 0.000 0.704 231 A CB 0.851 19.699 19.000 -0.254 0.000 1.300 231 A HN 0.861 nan 8.150 nan 0.000 0.406 232 N N 0.390 119.217 118.700 0.211 0.000 5.219 232 N HA -0.144 4.596 4.740 0.000 0.000 0.370 232 N C -0.757 175.019 175.510 0.444 0.000 1.619 232 N CA -0.024 53.207 53.050 0.302 0.000 2.632 232 N CB -0.431 38.244 38.487 0.313 0.000 0.520 232 N HN 0.991 nan 8.380 nan 0.000 0.698 233 H N 1.828 121.037 119.070 0.233 0.000 2.928 233 H HA -0.037 4.519 4.556 0.000 0.000 0.338 233 H C 1.244 176.600 175.328 0.046 0.000 1.047 233 H CA 0.897 57.029 56.048 0.140 0.000 1.435 233 H CB 0.388 30.157 29.762 0.011 0.000 1.428 233 H HN 0.654 nan 8.280 nan 0.000 0.590 234 Y N 3.160 123.075 120.300 -0.642 0.000 2.384 234 Y HA -0.148 4.403 4.550 0.000 0.000 0.289 234 Y C 1.567 177.334 175.900 -0.221 0.000 1.152 234 Y CA 1.270 58.809 58.100 -0.935 0.000 1.258 234 Y CB -0.252 37.646 38.460 -0.937 0.000 0.979 234 Y HN 0.602 nan 8.280 nan 0.000 0.549 235 E N 0.737 120.655 120.200 -0.470 0.000 2.418 235 E HA -0.110 4.240 4.350 0.000 0.000 0.197 235 E C 0.367 177.076 176.600 0.181 0.000 1.026 235 E CA 0.069 56.380 56.400 -0.149 0.000 0.862 235 E CB -0.129 29.458 29.700 -0.188 0.000 0.799 235 E HN 0.464 nan 8.360 nan 0.000 0.518 236 N N 1.540 120.367 118.700 0.211 0.000 2.518 236 N HA -0.032 4.709 4.740 0.000 0.000 0.266 236 N C 0.577 176.242 175.510 0.258 0.000 1.196 236 N CA 0.177 53.364 53.050 0.229 0.000 0.947 236 N CB 0.780 39.396 38.487 0.214 0.000 1.098 236 N HN -0.016 nan 8.380 nan 0.000 0.450 237 K N 1.861 122.385 120.400 0.207 0.000 2.280 237 K HA -0.085 4.235 4.320 0.000 0.000 0.202 237 K C 1.354 177.995 176.600 0.069 0.000 1.047 237 K CA 1.055 57.387 56.287 0.075 0.000 0.942 237 K CB 0.036 32.594 32.500 0.096 0.000 0.739 237 K HN 0.594 nan 8.250 nan 0.000 0.457 238 G N 0.300 109.188 108.800 0.147 0.000 3.314 238 G HA2 -0.107 3.853 3.960 0.000 0.000 0.238 238 G HA3 -0.107 3.853 3.960 0.000 0.000 0.238 238 G C -0.176 174.896 174.900 0.287 0.000 1.184 238 G CA -0.400 44.808 45.100 0.181 0.000 0.806 238 G HN 0.117 nan 8.290 nan 0.000 0.536 239 Y N 1.483 121.873 120.300 0.149 0.000 2.805 239 Y HA 0.339 4.889 4.550 0.000 0.000 0.337 239 Y C 0.774 176.786 175.900 0.187 0.000 1.252 239 Y CA 0.758 58.979 58.100 0.202 0.000 1.515 239 Y CB 0.710 39.305 38.460 0.226 0.000 1.305 239 Y HN 0.178 nan 8.280 nan 0.000 0.600 240 G N 2.769 111.599 108.800 0.050 0.000 2.623 240 G HA2 0.544 4.504 3.960 0.000 0.000 0.290 240 G HA3 0.544 4.504 3.960 0.000 0.000 0.290 240 G C -2.317 172.548 174.900 -0.058 0.000 1.437 240 G CA -0.799 44.304 45.100 0.004 0.000 0.798 240 G HN 0.578 nan 8.290 nan 0.000 0.488 241 V N -0.045 119.723 119.914 -0.244 0.000 2.495 241 V HA 0.919 5.039 4.120 0.000 0.000 0.298 241 V C 0.668 176.497 176.094 -0.442 0.000 1.031 241 V CA 0.324 62.447 62.300 -0.297 0.000 0.871 241 V CB 1.305 32.941 31.823 -0.313 0.000 0.988 241 V HN 1.340 nan 8.190 nan 0.000 0.432 242 G N 2.708 111.214 108.800 -0.490 0.000 2.766 242 G HA2 0.806 4.766 3.960 0.000 0.000 0.288 242 G HA3 0.806 4.766 3.960 0.000 0.000 0.288 242 G C -1.792 172.889 174.900 -0.364 0.000 1.408 242 G CA -0.591 44.259 45.100 -0.417 0.000 0.852 242 G HN 0.899 nan 8.290 nan 0.000 0.487 243 Y N -2.295 117.917 120.300 -0.145 0.000 2.625 243 Y HA 0.877 5.427 4.550 0.000 0.000 0.338 243 Y C -0.372 175.724 175.900 0.326 0.000 1.123 243 Y CA -1.435 56.726 58.100 0.102 0.000 1.046 243 Y CB 1.298 39.789 38.460 0.052 0.000 1.299 243 Y HN 1.069 nan 8.280 nan 0.000 0.464 244 A N 0.954 123.991 122.820 0.361 0.000 2.479 244 A HA 0.906 5.226 4.320 0.000 0.000 0.296 244 A C -0.746 177.086 177.584 0.413 0.000 1.121 244 A CA -0.329 51.860 52.037 0.253 0.000 0.743 244 A CB 1.361 20.492 19.000 0.217 0.000 1.323 244 A HN 1.364 nan 8.150 nan 0.000 0.415 245 T N -1.891 112.873 114.554 0.349 0.000 2.906 245 T HA 0.817 5.167 4.350 0.000 0.000 0.295 245 T C -0.358 174.363 174.700 0.035 0.000 1.075 245 T CA -0.370 61.847 62.100 0.194 0.000 1.005 245 T CB 1.614 70.440 68.868 -0.070 0.000 1.136 245 T HN 1.516 nan 8.240 nan 0.000 0.498 246 S N -0.659 114.872 115.700 -0.281 0.000 2.596 246 S HA 0.441 4.911 4.470 0.000 0.000 0.270 246 S C -0.688 173.731 174.600 -0.301 0.000 1.155 246 S CA -0.665 57.194 58.200 -0.568 0.000 0.827 246 S CB 1.711 64.035 63.200 -1.460 0.000 1.130 246 S HN 0.733 nan 8.310 nan 0.000 0.467 247 D N 1.433 121.674 120.400 -0.264 0.000 2.339 247 D HA 0.146 4.786 4.640 0.000 0.000 0.217 247 D C 0.652 176.897 176.300 -0.091 0.000 1.050 247 D CA 0.660 54.610 54.000 -0.082 0.000 0.856 247 D CB 0.463 41.206 40.800 -0.094 0.000 0.922 247 D HN 0.610 nan 8.370 nan 0.000 0.518 248 T N -1.606 112.671 114.554 -0.462 0.000 2.906 248 T HA 0.498 4.848 4.350 0.000 0.000 0.295 248 T C -2.973 170.935 174.700 -1.320 0.000 1.061 248 T CA -2.039 59.612 62.100 -0.748 0.000 1.000 248 T CB 3.090 71.681 68.868 -0.462 0.000 1.103 248 T HN -0.336 nan 8.240 nan 0.000 0.486 252 P HA 0.466 nan 4.420 nan 0.000 0.276 252 P C -1.217 175.758 177.300 -0.541 0.000 1.244 252 P CA -0.296 62.563 63.100 -0.402 0.000 0.801 252 P CB 0.771 32.352 31.700 -0.199 0.000 1.006 253 W N 0.292 121.519 121.300 -0.122 0.000 2.570 253 W HA 0.519 5.179 4.660 0.000 0.000 0.337 253 W C -0.802 175.662 176.519 -0.093 0.000 1.067 253 W CA -0.514 56.765 57.345 -0.111 0.000 1.229 253 W CB 1.365 30.749 29.460 -0.126 0.000 1.355 253 W HN -0.032 nan 8.180 nan 0.000 0.555 254 V N 3.120 123.137 119.914 0.172 0.000 2.443 254 V HA 0.263 4.383 4.120 0.000 0.000 0.293 254 V C -0.076 176.073 176.094 0.091 0.000 1.021 254 V CA -1.688 60.660 62.300 0.080 0.000 0.848 254 V CB 0.981 32.818 31.823 0.023 0.000 0.998 254 V HN 0.436 nan 8.190 nan 0.000 0.424 255 K N 3.048 123.490 120.400 0.070 0.000 2.382 255 K HA 0.228 4.548 4.320 0.000 0.000 0.275 255 K C -0.329 176.270 176.600 -0.002 0.000 1.009 255 K CA -0.376 55.953 56.287 0.069 0.000 0.970 255 K CB 0.607 33.177 32.500 0.115 0.000 0.934 255 K HN 0.641 nan 8.250 nan 0.000 0.479 256 Y N 2.427 122.537 120.300 -0.317 0.000 2.620 256 Y HA -0.145 4.405 4.550 0.000 0.000 0.330 256 Y C 1.469 177.259 175.900 -0.184 0.000 1.186 256 Y CA 0.130 57.977 58.100 -0.421 0.000 1.467 256 Y CB 0.529 38.400 38.460 -0.982 0.000 1.262 256 Y HN 0.776 nan 8.280 nan 0.000 0.550 257 S N 3.630 119.005 115.700 -0.541 0.000 2.400 257 S HA -0.139 4.332 4.470 0.000 0.000 0.232 257 S C 0.975 175.227 174.600 -0.580 0.000 1.025 257 S CA 1.263 59.191 58.200 -0.454 0.000 0.993 257 S CB -0.145 62.862 63.200 -0.321 0.000 0.808 257 S HN 0.682 nan 8.310 nan 0.000 0.478 258 K N 1.772 121.485 120.400 -1.145 0.000 2.576 258 K HA 0.323 4.644 4.320 0.000 0.000 0.209 258 K C -0.582 175.745 176.600 -0.455 0.000 1.049 258 K CA -0.316 55.544 56.287 -0.711 0.000 1.140 258 K CB -0.284 31.877 32.500 -0.565 0.000 0.871 258 K HN 0.318 nan 8.250 nan 0.000 0.479 259 N N 3.283 121.766 118.700 -0.362 0.000 2.441 259 N HA 0.055 4.796 4.740 0.000 0.000 0.251 259 N C -2.317 172.701 175.510 -0.821 0.000 1.242 259 N CA -0.829 52.002 53.050 -0.364 0.000 0.898 259 N CB 0.203 38.646 38.487 -0.073 0.000 1.100 259 N HN 0.112 nan 8.380 nan 0.000 0.443 260 P HA 0.202 nan 4.420 nan 0.000 0.282 260 P C 0.618 177.576 177.300 -0.571 0.000 1.259 260 P CA -0.425 61.935 63.100 -1.233 0.000 0.826 260 P CB 1.138 31.835 31.700 -1.671 0.000 1.064 261 L N 0.258 121.221 121.223 -0.433 0.000 2.109 261 L HA 0.054 4.394 4.340 0.000 0.000 0.207 261 L C 1.040 177.704 176.870 -0.344 0.000 1.086 261 L CA 1.255 55.912 54.840 -0.305 0.000 0.760 261 L CB -0.275 41.600 42.059 -0.308 0.000 0.910 261 L HN 0.289 nan 8.230 nan 0.000 0.437 262 L N -0.125 120.856 121.223 -0.404 0.000 2.476 262 L HA 0.374 4.714 4.340 0.000 0.000 0.269 262 L C -0.853 175.824 176.870 -0.322 0.000 0.965 262 L CA 0.047 54.663 54.840 -0.373 0.000 0.845 262 L CB 1.640 43.419 42.059 -0.468 0.000 1.259 262 L HN 0.026 nan 8.230 nan 0.000 0.403 263 Q N 4.408 124.064 119.800 -0.239 0.000 3.761 263 Q HA 0.572 4.913 4.340 0.000 0.000 0.206 263 Q C -0.403 175.542 176.000 -0.092 0.000 0.900 263 Q CA 0.186 55.906 55.803 -0.138 0.000 0.737 263 Q CB 0.890 29.548 28.738 -0.133 0.000 1.454 263 Q HN 1.197 nan 8.270 nan 0.000 0.448 264 G N 1.999 110.749 108.800 -0.083 0.000 2.707 264 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 264 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 264 G C -1.377 173.473 174.900 -0.082 0.000 1.315 264 G CA -0.389 44.676 45.100 -0.058 0.000 0.832 264 G HN 0.536 nan 8.290 nan 0.000 0.573 265 D N -0.242 120.125 120.400 -0.054 0.000 2.549 265 D HA 0.742 5.382 4.640 0.000 0.000 0.251 265 D C 1.002 177.277 176.300 -0.042 0.000 1.153 265 D CA 0.642 54.612 54.000 -0.050 0.000 0.861 265 D CB 1.385 42.176 40.800 -0.015 0.000 1.207 265 D HN 0.933 nan 8.370 nan 0.000 0.543 266 A N 3.494 126.288 122.820 -0.043 0.000 1.902 266 A HA 0.036 4.356 4.320 0.000 0.000 0.217 266 A C 2.114 179.681 177.584 -0.028 0.000 1.181 266 A CA 1.728 53.744 52.037 -0.034 0.000 0.623 266 A CB -0.787 18.192 19.000 -0.035 0.000 0.818 266 A HN 0.658 nan 8.150 nan 0.000 0.443 267 A N -0.502 122.303 122.820 -0.025 0.000 1.972 267 A HA -0.066 4.254 4.320 0.000 0.000 0.219 267 A C 2.318 179.888 177.584 -0.023 0.000 1.169 267 A CA 2.414 54.439 52.037 -0.020 0.000 0.635 267 A CB -0.998 17.994 19.000 -0.013 0.000 0.810 267 A HN 0.737 nan 8.150 nan 0.000 0.446 268 T N -5.122 109.412 114.554 -0.033 0.000 3.037 268 T HA 0.405 4.756 4.350 0.000 0.000 0.252 268 T C 1.462 176.129 174.700 -0.056 0.000 1.073 268 T CA 1.091 63.160 62.100 -0.051 0.000 1.091 268 T CB 0.132 68.947 68.868 -0.089 0.000 0.935 268 T HN 1.664 nan 8.240 nan 0.000 0.488 269 G N 1.644 110.416 108.800 -0.046 0.000 2.143 269 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 269 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 269 G C -0.032 174.840 174.900 -0.047 0.000 0.991 269 G CA 0.104 45.182 45.100 -0.037 0.000 0.689 269 G HN 0.632 nan 8.290 nan 0.000 0.522 270 L N 0.349 121.524 121.223 -0.079 0.000 2.453 270 L HA 0.500 4.840 4.340 0.000 0.000 0.272 270 L C 1.152 178.003 176.870 -0.032 0.000 1.182 270 L CA -0.100 54.686 54.840 -0.090 0.000 0.858 270 L CB 0.976 42.924 42.059 -0.185 0.000 1.120 270 L HN 0.340 nan 8.230 nan 0.000 0.474 271 V N -0.952 118.949 119.914 -0.021 0.000 3.141 271 V HA 0.863 4.983 4.120 0.000 0.000 0.312 271 V C 0.583 176.543 176.094 -0.223 0.000 1.157 271 V CA -0.206 62.050 62.300 -0.074 0.000 1.041 271 V CB 1.400 33.194 31.823 -0.048 0.000 1.071 271 V HN 0.916 nan 8.190 nan 0.000 0.441 272 G N 1.395 109.993 108.800 -0.337 0.000 2.305 272 G HA2 -0.178 3.783 3.960 0.000 0.000 0.287 272 G HA3 -0.178 3.783 3.960 0.000 0.000 0.287 272 G C 0.249 175.292 174.900 0.237 0.000 1.036 272 G CA 0.646 45.547 45.100 -0.332 0.000 0.887 272 G HN 2.170 nan 8.290 nan 0.000 0.505 273 T N -1.522 113.164 114.554 0.221 0.000 2.727 273 T HA 0.706 5.056 4.350 0.000 0.000 0.295 273 T C 0.788 175.601 174.700 0.189 0.000 0.915 273 T CA 0.541 62.803 62.100 0.270 0.000 1.066 273 T CB 2.049 70.973 68.868 0.092 0.000 0.891 273 T HN 1.839 nan 8.240 nan 0.000 0.516 274 G N 1.687 110.597 108.800 0.185 0.000 2.427 274 G HA2 0.423 4.383 3.960 0.000 0.000 0.306 274 G HA3 0.423 4.383 3.960 0.000 0.000 0.306 274 G C -0.612 174.279 174.900 -0.014 0.000 1.280 274 G CA -0.582 44.489 45.100 -0.048 0.000 0.837 274 G HN 1.049 nan 8.290 nan 0.000 0.482 275 H N -0.864 118.203 119.070 -0.004 0.000 2.542 275 H HA -0.063 4.493 4.556 0.000 0.000 0.313 275 H C 0.738 176.161 175.328 0.159 0.000 0.960 275 H CA 1.114 57.268 56.048 0.176 0.000 1.032 275 H CB -0.829 29.157 29.762 0.375 0.000 1.620 275 H HN 1.310 nan 8.280 nan 0.000 0.346 276 G N 1.096 110.081 108.800 0.308 0.000 3.107 276 G HA2 0.882 4.843 3.960 0.000 0.000 0.232 276 G HA3 0.882 4.843 3.960 0.000 0.000 0.232 276 G C -1.106 173.708 174.900 -0.143 0.000 1.339 276 G CA -0.314 44.767 45.100 -0.031 0.000 1.033 276 G HN 0.917 nan 8.290 nan 0.000 0.567 277 A N -0.015 122.429 122.820 -0.626 0.000 2.555 277 A HA 0.777 5.097 4.320 0.000 0.000 0.297 277 A C -3.115 174.300 177.584 -0.282 0.000 1.060 277 A CA -1.036 50.887 52.037 -0.191 0.000 0.710 277 A CB 2.031 21.114 19.000 0.139 0.000 1.282 277 A HN 0.489 nan 8.150 nan 0.000 0.399 278 P HA 0.645 nan 4.420 nan 0.000 0.278 278 P C -1.031 176.405 177.300 0.226 0.000 1.238 278 P CA 0.018 63.038 63.100 -0.132 0.000 0.794 278 P CB 0.517 31.785 31.700 -0.720 0.000 0.955 279 F N -1.462 118.579 119.950 0.152 0.000 2.641 279 F HA 0.548 5.076 4.527 0.000 0.000 0.308 279 F C -0.870 174.779 175.800 -0.253 0.000 1.105 279 F CA -1.447 56.573 58.000 0.034 0.000 0.964 279 F CB 1.364 40.350 39.000 -0.023 0.000 1.294 279 F HN 0.233 nan 8.300 nan 0.000 0.442 280 Q N 2.369 121.746 119.800 -0.705 0.000 2.259 280 Q HA 0.576 4.917 4.340 0.000 0.000 0.249 280 Q C -0.999 174.669 176.000 -0.552 0.000 0.914 280 Q CA -0.506 54.582 55.803 -1.192 0.000 0.904 280 Q CB 1.299 29.145 28.738 -1.487 0.000 1.213 280 Q HN 0.958 nan 8.270 nan 0.000 0.428 281 C N 2.720 121.688 119.300 -0.552 0.000 2.328 281 C HA 0.265 4.725 4.460 0.000 0.000 0.378 281 C C 1.531 176.120 174.990 -0.668 0.000 1.249 281 C CA -0.633 58.106 59.018 -0.465 0.000 2.204 281 C CB 0.862 28.492 27.740 -0.184 0.000 2.218 281 C HN 0.975 nan 8.230 nan 0.000 0.564 282 K N 1.009 121.056 120.400 -0.588 0.000 2.113 282 K HA -0.179 4.141 4.320 0.000 0.000 0.208 282 K C 1.175 177.733 176.600 -0.069 0.000 1.047 282 K CA 2.171 58.325 56.287 -0.221 0.000 0.928 282 K CB -0.207 32.264 32.500 -0.048 0.000 0.716 282 K HN 0.803 nan 8.250 nan 0.000 0.446 283 D N -1.023 119.333 120.400 -0.074 0.000 2.363 283 D HA -0.001 4.639 4.640 0.000 0.000 0.226 283 D C 1.127 177.408 176.300 -0.032 0.000 1.020 283 D CA 0.873 54.853 54.000 -0.033 0.000 0.892 283 D CB 0.171 40.958 40.800 -0.022 0.000 0.900 283 D HN 0.325 nan 8.370 nan 0.000 0.531 284 G N -0.063 108.694 108.800 -0.071 0.000 2.268 284 G HA2 -0.313 3.647 3.960 0.000 0.000 0.240 284 G HA3 -0.313 3.647 3.960 0.000 0.000 0.240 284 G C 0.559 175.430 174.900 -0.048 0.000 1.010 284 G CA 0.460 45.533 45.100 -0.045 0.000 0.618 284 G HN 0.861 nan 8.290 nan 0.000 0.516 285 S N -0.575 115.100 115.700 -0.041 0.000 2.624 285 S HA 0.635 5.105 4.470 0.000 0.000 0.263 285 S C -0.118 174.448 174.600 -0.055 0.000 1.287 285 S CA 0.053 58.283 58.200 0.050 0.000 0.990 285 S CB 1.095 64.312 63.200 0.029 0.000 0.950 285 S HN 0.569 nan 8.310 nan 0.000 0.561 286 W N 0.026 121.294 121.300 -0.052 0.000 2.719 286 W HA 0.682 5.342 4.660 0.000 0.000 0.352 286 W C 0.284 176.703 176.519 -0.166 0.000 1.085 286 W CA -0.781 56.504 57.345 -0.100 0.000 1.187 286 W CB 1.377 30.888 29.460 0.084 0.000 1.417 286 W HN 0.484 nan 8.180 nan 0.000 0.557 287 K N 0.903 121.185 120.400 -0.197 0.000 2.480 287 K HA 0.400 4.721 4.320 0.000 0.000 0.258 287 K C -2.065 174.436 176.600 -0.165 0.000 0.990 287 K CA -1.297 54.827 56.287 -0.273 0.000 0.857 287 K CB 2.738 34.809 32.500 -0.714 0.000 1.384 287 K HN 0.500 nan 8.250 nan 0.000 0.446 288 Y N 1.129 121.430 120.300 0.002 0.000 2.338 288 Y HA 0.459 5.009 4.550 0.000 0.000 0.333 288 Y C -0.710 175.414 175.900 0.373 0.000 0.968 288 Y CA -0.876 57.315 58.100 0.152 0.000 1.123 288 Y CB 1.040 39.639 38.460 0.230 0.000 1.165 288 Y HN 0.581 nan 8.280 nan 0.000 0.452 289 I N 7.950 128.551 120.570 0.053 0.000 2.428 289 I HA 0.565 4.735 4.170 0.000 0.000 0.296 289 I C -1.502 174.616 176.117 0.002 0.000 0.985 289 I CA -0.584 60.763 61.300 0.078 0.000 1.260 289 I CB 0.553 38.577 38.000 0.039 0.000 1.389 289 I HN 0.603 nan 8.210 nan 0.000 0.484 290 F N 5.214 125.175 119.950 0.018 0.000 2.713 290 F HA 0.480 5.007 4.527 0.000 0.000 0.311 290 F C -0.991 174.917 175.800 0.181 0.000 1.141 290 F CA -1.011 57.030 58.000 0.069 0.000 0.939 290 F CB 0.781 39.901 39.000 0.200 0.000 1.325 290 F HN 0.553 nan 8.300 nan 0.000 0.453 291 H N 1.198 120.465 119.070 0.328 0.000 2.570 291 H HA 0.962 5.518 4.556 0.000 0.000 0.342 291 H C -1.383 174.226 175.328 0.467 0.000 1.245 291 H CA -0.682 55.530 56.048 0.273 0.000 1.318 291 H CB 1.645 31.532 29.762 0.207 0.000 1.694 291 H HN 1.134 nan 8.280 nan 0.000 0.592 292 A N 0.597 123.844 122.820 0.712 0.000 2.593 292 A HA 0.309 4.630 4.320 0.000 0.000 0.290 292 A C -1.127 176.800 177.584 0.571 0.000 1.126 292 A CA -0.845 51.542 52.037 0.583 0.000 0.695 292 A CB 0.769 19.969 19.000 0.332 0.000 1.290 292 A HN 0.924 nan 8.150 nan 0.000 0.414 293 H N 0.283 119.549 119.070 0.327 0.000 2.852 293 H HA -0.039 4.517 4.556 0.000 0.000 0.362 293 H C 0.651 176.132 175.328 0.255 0.000 1.122 293 H CA 0.200 56.403 56.048 0.259 0.000 1.419 293 H CB 0.712 30.597 29.762 0.206 0.000 1.401 293 H HN 0.818 nan 8.280 nan 0.000 0.609 294 W N 2.360 123.761 121.300 0.169 0.000 2.318 294 W HA -0.193 4.468 4.660 0.000 0.000 0.313 294 W C 0.022 176.605 176.519 0.107 0.000 1.221 294 W CA 1.913 59.296 57.345 0.063 0.000 1.266 294 W CB 0.193 29.634 29.460 -0.032 0.000 1.150 294 W HN 0.571 nan 8.180 nan 0.000 0.496 295 S N -2.728 113.052 115.700 0.134 0.000 2.672 295 S HA 0.575 5.045 4.470 0.000 0.000 0.271 295 S C 0.264 174.951 174.600 0.145 0.000 1.171 295 S CA -0.160 58.057 58.200 0.029 0.000 0.817 295 S CB 0.920 64.138 63.200 0.031 0.000 1.150 295 S HN 0.193 nan 8.310 nan 0.000 0.478 296 A N 0.408 123.285 122.820 0.095 0.000 2.019 296 A HA 0.376 4.697 4.320 0.000 0.000 0.219 296 A C 2.047 179.704 177.584 0.121 0.000 1.164 296 A CA 1.774 53.877 52.037 0.110 0.000 0.644 296 A CB -1.321 17.719 19.000 0.067 0.000 0.805 296 A HN 1.554 nan 8.150 nan 0.000 0.449 297 A N -1.571 121.321 122.820 0.120 0.000 2.147 297 A HA 0.377 4.697 4.320 0.000 0.000 0.211 297 A C 0.652 178.307 177.584 0.118 0.000 1.160 297 A CA 1.040 53.144 52.037 0.111 0.000 0.781 297 A CB 0.105 19.167 19.000 0.104 0.000 0.842 297 A HN 0.403 nan 8.150 nan 0.000 0.475 298 E N -1.512 118.785 120.200 0.162 0.000 2.321 298 E HA 0.518 4.868 4.350 0.000 0.000 0.281 298 E C -0.004 176.670 176.600 0.124 0.000 0.910 298 E CA -0.495 55.986 56.400 0.134 0.000 0.770 298 E CB 0.633 30.434 29.700 0.169 0.000 1.225 298 E HN 0.053 nan 8.360 nan 0.000 0.417 299 I N 1.602 122.142 120.570 -0.050 0.000 2.202 299 I HA -0.119 4.051 4.170 0.000 0.000 0.242 299 I C 0.969 177.077 176.117 -0.015 0.000 1.091 299 I CA 0.913 62.062 61.300 -0.250 0.000 1.368 299 I CB 0.026 37.796 38.000 -0.383 0.000 1.058 299 I HN 0.460 nan 8.210 nan 0.000 0.410 300 Q N 2.210 122.001 119.800 -0.014 0.000 2.235 300 Q HA 0.301 4.642 4.340 0.000 0.000 0.250 300 Q C -2.257 173.627 176.000 -0.192 0.000 0.909 300 Q CA -2.024 53.751 55.803 -0.047 0.000 0.910 300 Q CB 1.127 29.819 28.738 -0.077 0.000 1.223 300 Q HN 0.046 nan 8.270 nan 0.000 0.432 301 P HA 0.182 nan 4.420 nan 0.000 0.285 301 P C -0.846 176.501 177.300 0.077 0.000 1.259 301 P CA -0.274 62.758 63.100 -0.113 0.000 0.794 301 P CB 0.977 32.555 31.700 -0.203 0.000 0.940 302 R N 1.005 121.534 120.500 0.049 0.000 2.694 302 R HA 0.425 4.765 4.340 0.000 0.000 0.268 302 R C 0.912 177.268 176.300 0.093 0.000 1.061 302 R CA 0.320 56.482 56.100 0.103 0.000 1.133 302 R CB 0.210 30.462 30.300 -0.080 0.000 1.020 302 R HN 0.585 nan 8.270 nan 0.000 0.475 303 T N -2.201 112.455 114.554 0.170 0.000 2.883 303 T HA 0.479 4.829 4.350 0.000 0.000 0.296 303 T C -0.428 174.240 174.700 -0.052 0.000 1.117 303 T CA -0.890 61.222 62.100 0.020 0.000 1.006 303 T CB 1.961 70.831 68.868 0.003 0.000 1.191 303 T HN 0.339 nan 8.240 nan 0.000 0.508 304 S N 0.530 116.007 115.700 -0.373 0.000 2.549 304 S HA 0.792 5.262 4.470 0.000 0.000 0.297 304 S C -1.574 172.524 174.600 -0.836 0.000 1.115 304 S CA -0.548 57.392 58.200 -0.434 0.000 1.059 304 S CB 0.482 63.473 63.200 -0.348 0.000 1.046 304 S HN 0.659 nan 8.310 nan 0.000 0.506 305 Y N 0.245 120.228 120.300 -0.528 0.000 2.615 305 Y HA 0.635 5.185 4.550 0.000 0.000 0.341 305 Y C -0.429 175.112 175.900 -0.598 0.000 1.089 305 Y CA -1.034 56.733 58.100 -0.556 0.000 1.049 305 Y CB 1.282 39.360 38.460 -0.637 0.000 1.296 305 Y HN 0.427 nan 8.280 nan 0.000 0.470 306 I N 1.748 122.303 120.570 -0.025 0.000 2.533 306 I HA 0.462 4.632 4.170 0.000 0.000 0.290 306 I C -0.909 175.396 176.117 0.314 0.000 1.056 306 I CA -0.800 60.603 61.300 0.171 0.000 1.057 306 I CB 2.133 40.237 38.000 0.173 0.000 1.240 306 I HN 0.469 nan 8.210 nan 0.000 0.423 307 K N 3.461 124.127 120.400 0.443 0.000 2.352 307 K HA 0.461 4.781 4.320 0.000 0.000 0.240 307 K C -1.212 175.512 176.600 0.206 0.000 1.017 307 K CA -1.039 55.435 56.287 0.312 0.000 0.851 307 K CB 1.556 34.245 32.500 0.315 0.000 1.261 307 K HN 0.428 nan 8.250 nan 0.000 0.451 308 D N 0.867 121.340 120.400 0.122 0.000 2.372 308 D HA 0.153 4.793 4.640 0.000 0.000 0.243 308 D C -0.892 175.493 176.300 0.142 0.000 1.121 308 D CA 0.403 54.456 54.000 0.089 0.000 0.898 308 D CB 0.609 41.427 40.800 0.031 0.000 1.202 308 D HN 0.215 nan 8.370 nan 0.000 0.428 309 F N 0.231 120.171 119.950 -0.018 0.000 2.576 309 F HA 0.578 5.105 4.527 0.000 0.000 0.313 309 F C -1.304 174.438 175.800 -0.097 0.000 1.078 309 F CA -0.525 57.440 58.000 -0.059 0.000 0.921 309 F CB 1.685 40.703 39.000 0.029 0.000 1.232 309 F HN 0.391 nan 8.300 nan 0.000 0.459 310 A N 5.533 127.890 122.820 -0.772 0.000 2.594 310 A HA 0.722 5.042 4.320 0.000 0.000 0.296 310 A C -1.981 175.088 177.584 -0.859 0.000 1.061 310 A CA -0.551 51.148 52.037 -0.564 0.000 0.689 310 A CB 1.144 19.958 19.000 -0.310 0.000 1.280 310 A HN 0.682 nan 8.150 nan 0.000 0.406 311 I N 2.190 122.366 120.570 -0.657 0.000 2.411 311 I HA 0.288 4.458 4.170 0.000 0.000 0.284 311 I C 0.404 176.281 176.117 -0.401 0.000 1.012 311 I CA -0.387 60.520 61.300 -0.656 0.000 1.119 311 I CB 1.940 39.458 38.000 -0.804 0.000 1.261 311 I HN 0.603 nan 8.210 nan 0.000 0.448 312 S N 2.817 118.326 115.700 -0.319 0.000 2.596 312 S HA 0.069 4.539 4.470 0.000 0.000 0.260 312 S C 1.453 175.971 174.600 -0.138 0.000 1.336 312 S CA 0.279 58.364 58.200 -0.191 0.000 0.993 312 S CB 0.808 63.917 63.200 -0.151 0.000 0.923 312 S HN 0.791 nan 8.310 nan 0.000 0.567 313 D N 0.103 120.452 120.400 -0.085 0.000 2.218 313 D HA -0.112 4.528 4.640 0.000 0.000 0.204 313 D C 1.557 177.840 176.300 -0.029 0.000 0.976 313 D CA 1.157 55.129 54.000 -0.048 0.000 0.853 313 D CB -0.549 40.233 40.800 -0.031 0.000 0.939 313 D HN 0.531 nan 8.370 nan 0.000 0.481 314 Q N -1.516 118.264 119.800 -0.034 0.000 2.403 314 Q HA 0.388 4.728 4.340 0.000 0.000 0.203 314 Q C 1.701 177.708 176.000 0.013 0.000 0.932 314 Q CA 0.659 56.456 55.803 -0.009 0.000 0.945 314 Q CB 0.549 29.281 28.738 -0.010 0.000 1.045 314 Q HN 0.648 nan 8.270 nan 0.000 0.511 315 G N -0.393 108.402 108.800 -0.008 0.000 2.149 315 G HA2 -0.216 3.744 3.960 0.000 0.000 0.235 315 G HA3 -0.216 3.744 3.960 0.000 0.000 0.235 315 G C -0.335 174.570 174.900 0.009 0.000 1.018 315 G CA 0.061 45.198 45.100 0.062 0.000 0.728 315 G HN 0.186 nan 8.290 nan 0.000 0.508 316 V N 0.878 120.709 119.914 -0.138 0.000 2.370 316 V HA 0.521 4.642 4.120 0.000 0.000 0.279 316 V C 0.806 176.622 176.094 -0.463 0.000 1.029 316 V CA -0.794 61.372 62.300 -0.224 0.000 0.870 316 V CB 1.711 33.451 31.823 -0.138 0.000 0.984 316 V HN 0.297 nan 8.190 nan 0.000 0.451 317 V N 4.910 124.395 119.914 -0.716 0.000 2.546 317 V HA 0.576 4.697 4.120 0.000 0.000 0.284 317 V C 0.508 176.161 176.094 -0.736 0.000 1.050 317 V CA -0.237 61.469 62.300 -0.990 0.000 0.981 317 V CB 1.539 32.446 31.823 -1.527 0.000 0.990 317 V HN 1.027 nan 8.190 nan 0.000 0.474 318 T N 2.360 116.470 114.554 -0.739 0.000 2.893 318 T HA 0.800 5.150 4.350 0.000 0.000 0.291 318 T C -0.814 173.562 174.700 -0.540 0.000 1.028 318 T CA -0.619 61.176 62.100 -0.510 0.000 0.995 318 T CB 1.875 70.534 68.868 -0.349 0.000 1.051 318 T HN 0.354 nan 8.240 nan 0.000 0.470 319 I N 2.790 123.143 120.570 -0.362 0.000 2.439 319 I HA 0.544 4.715 4.170 0.000 0.000 0.285 319 I C -0.047 175.962 176.117 -0.180 0.000 1.021 319 I CA -0.464 60.686 61.300 -0.249 0.000 1.091 319 I CB 1.702 39.514 38.000 -0.313 0.000 1.242 319 I HN 1.028 nan 8.210 nan 0.000 0.439 320 S N 3.891 119.528 115.700 -0.105 0.000 2.705 320 S HA 0.986 5.456 4.470 0.000 0.000 0.280 320 S C -0.283 174.306 174.600 -0.020 0.000 1.174 320 S CA -0.378 57.776 58.200 -0.077 0.000 0.823 320 S CB 1.928 65.071 63.200 -0.095 0.000 1.162 320 S HN 1.297 nan 8.310 nan 0.000 0.487 321 G N 0.092 108.882 108.800 -0.017 0.000 2.707 321 G HA2 0.080 4.040 3.960 0.000 0.000 0.686 321 G HA3 0.080 4.040 3.960 0.000 0.000 0.686 321 G C -0.401 174.517 174.900 0.030 0.000 1.315 321 G CA -0.515 44.589 45.100 0.006 0.000 0.832 321 G HN 1.265 nan 8.290 nan 0.000 0.573 322 T N 0.882 115.453 114.554 0.029 0.000 2.867 322 T HA 0.359 4.709 4.350 0.000 0.000 0.297 322 T C 1.231 175.975 174.700 0.074 0.000 0.989 322 T CA 0.116 62.239 62.100 0.039 0.000 1.159 322 T CB 0.981 69.864 68.868 0.025 0.000 0.928 322 T HN 0.978 nan 8.240 nan 0.000 0.538 323 V N 5.467 125.438 119.914 0.095 0.000 2.673 323 V HA 0.067 4.188 4.120 0.000 0.000 0.303 323 V C 0.717 176.887 176.094 0.125 0.000 1.046 323 V CA 0.082 62.472 62.300 0.151 0.000 1.126 323 V CB 0.158 32.074 31.823 0.155 0.000 0.934 323 V HN 0.693 nan 8.190 nan 0.000 0.487 324 I N 5.591 126.246 120.570 0.142 0.000 2.342 324 I HA 0.288 4.458 4.170 0.000 0.000 0.291 324 I C 0.378 176.580 176.117 0.141 0.000 1.010 324 I CA -0.237 61.129 61.300 0.109 0.000 1.308 324 I CB 0.783 38.839 38.000 0.093 0.000 1.400 324 I HN 0.539 nan 8.210 nan 0.000 0.488 325 K N 8.245 128.711 120.400 0.109 0.000 2.296 325 K HA 0.330 4.650 4.320 0.000 0.000 0.257 325 K C -2.395 174.186 176.600 -0.032 0.000 1.088 325 K CA -1.577 54.764 56.287 0.090 0.000 0.980 325 K CB 0.538 33.094 32.500 0.095 0.000 1.430 325 K HN 0.309 nan 8.250 nan 0.000 0.441 326 P HA 0.079 nan 4.420 nan 0.000 0.274 326 P C -0.832 176.432 177.300 -0.059 0.000 1.237 326 P CA -0.330 62.771 63.100 0.003 0.000 0.793 326 P CB 0.844 32.536 31.700 -0.013 0.000 0.977 327 R N -0.412 120.124 120.500 0.060 0.000 2.837 327 R HA 0.720 5.060 4.340 0.000 0.000 0.271 327 R C -1.421 174.956 176.300 0.128 0.000 0.993 327 R CA -1.211 54.905 56.100 0.026 0.000 0.931 327 R CB 0.925 31.222 30.300 -0.006 0.000 1.206 327 R HN 0.114 nan 8.270 nan 0.000 0.474 328 V N 3.159 123.139 119.914 0.110 0.000 2.347 328 V HA 0.353 4.473 4.120 0.000 0.000 0.280 328 V C 0.052 176.231 176.094 0.142 0.000 1.021 328 V CA -0.677 61.733 62.300 0.184 0.000 0.847 328 V CB 1.144 33.098 31.823 0.218 0.000 0.990 328 V HN 0.533 nan 8.190 nan 0.000 0.444 329 L N 5.382 126.684 121.223 0.131 0.000 2.358 329 L HA 0.708 5.048 4.340 0.000 0.000 0.268 329 L C 0.134 177.053 176.870 0.082 0.000 1.032 329 L CA -0.686 54.204 54.840 0.083 0.000 0.805 329 L CB 1.713 43.803 42.059 0.050 0.000 1.253 329 L HN 0.705 nan 8.230 nan 0.000 0.452 330 K N 0.000 120.434 120.400 0.057 0.000 2.780 330 K HA 0.000 4.320 4.320 0.000 0.000 0.191 330 K CA 0.000 56.314 56.287 0.045 0.000 0.838 330 K CB 0.000 32.527 32.500 0.046 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543