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 3b8p_1_A DATA FIRST_RESID 54 DATA SEQUENCE EKWTSTAIIT QPDAAQVATY TNALNVLYGG NAPKISEVQA NFISRFSSAF DATA SEQUENCE SALSEVLDNQ KEREKLTIEQ SVKGQALPLS VSYVSTTAEG AQRRLAEYIQ DATA SEQUENCE QVDEEVAKEL EVDLKDNITL QTKTLQESLE TQEVVAQEQK DLRIKQIEEA DATA SEQUENCE LRYADEAKIT QXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXPLVFSPA DATA SEQUENCE YYQTKQTLLD IKNLKVTADT VHVYRYVXKP TLPVRRDSP 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 54 E HA 0.000 nan 4.350 nan 0.000 0.291 54 E C 0.000 176.613 176.600 0.022 0.000 1.382 54 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 54 E CB 0.000 29.750 29.700 0.083 0.000 0.812 55 K N 0.705 121.002 120.400 -0.172 0.000 2.358 55 K HA 0.666 4.987 4.320 0.001 0.000 0.260 55 K C -1.471 175.016 176.600 -0.188 0.000 0.956 55 K CA -0.254 55.988 56.287 -0.076 0.000 0.834 55 K CB 0.900 33.350 32.500 -0.082 0.000 1.102 55 K HN 0.256 nan 8.250 nan 0.000 0.431 56 W N 0.532 121.808 121.300 -0.040 0.000 2.830 56 W HA 0.368 5.029 4.660 0.001 0.000 0.335 56 W C 0.463 176.964 176.519 -0.029 0.000 1.043 56 W CA -0.932 56.400 57.345 -0.022 0.000 1.239 56 W CB 0.942 30.401 29.460 -0.001 0.000 1.378 56 W HN 0.718 nan 8.180 nan 0.000 0.456 57 T N -0.526 114.139 114.554 0.185 0.000 2.909 57 T HA 0.665 5.016 4.350 0.001 0.000 0.289 57 T C -0.226 174.569 174.700 0.159 0.000 1.005 57 T CA -0.474 61.699 62.100 0.122 0.000 1.084 57 T CB 1.823 70.736 68.868 0.074 0.000 0.975 57 T HN 0.357 nan 8.240 nan 0.000 0.509 58 S N 1.521 117.321 115.700 0.167 0.000 2.502 58 S HA 0.667 5.137 4.470 0.001 0.000 0.304 58 S C -0.253 174.449 174.600 0.170 0.000 1.097 58 S CA -0.593 57.706 58.200 0.165 0.000 1.045 58 S CB 1.044 64.353 63.200 0.181 0.000 1.019 58 S HN 1.222 nan 8.310 nan 0.000 0.481 59 T N 1.587 116.222 114.554 0.136 0.000 2.912 59 T HA 0.877 5.227 4.350 0.001 0.000 0.288 59 T C -0.390 174.386 174.700 0.127 0.000 1.030 59 T CA -0.647 61.531 62.100 0.129 0.000 1.020 59 T CB 1.500 70.426 68.868 0.097 0.000 1.056 59 T HN 0.953 nan 8.240 nan 0.000 0.480 60 A N 2.506 125.406 122.820 0.133 0.000 2.469 60 A HA 0.839 5.160 4.320 0.001 0.000 0.299 60 A C -0.807 176.836 177.584 0.098 0.000 1.098 60 A CA -1.102 51.030 52.037 0.158 0.000 0.737 60 A CB 1.249 20.411 19.000 0.269 0.000 1.312 60 A HN 0.927 nan 8.150 nan 0.000 0.414 61 I N 1.932 122.569 120.570 0.111 0.000 2.389 61 I HA 0.444 4.615 4.170 0.001 0.000 0.288 61 I C -1.022 175.111 176.117 0.027 0.000 0.999 61 I CA -0.594 60.732 61.300 0.043 0.000 1.129 61 I CB 1.540 39.567 38.000 0.044 0.000 1.288 61 I HN 0.644 nan 8.210 nan 0.000 0.444 62 I N 2.703 123.216 120.570 -0.094 0.000 2.689 62 I HA 0.794 4.965 4.170 0.001 0.000 0.299 62 I C -0.264 175.764 176.117 -0.147 0.000 1.059 62 I CA -0.239 60.952 61.300 -0.181 0.000 1.055 62 I CB 2.125 39.837 38.000 -0.481 0.000 1.243 62 I HN 0.426 nan 8.210 nan 0.000 0.425 63 T N 1.837 116.326 114.554 -0.109 0.000 2.693 63 T HA 0.427 4.777 4.350 0.001 0.000 0.278 63 T C -1.156 173.494 174.700 -0.084 0.000 0.994 63 T CA -0.634 61.416 62.100 -0.083 0.000 1.033 63 T CB 1.222 70.064 68.868 -0.043 0.000 1.342 63 T HN 0.910 nan 8.240 nan 0.000 0.538 64 Q N 1.652 121.420 119.800 -0.054 0.000 2.421 64 Q HA 0.339 4.680 4.340 0.001 0.000 0.255 64 Q C -2.390 173.582 176.000 -0.047 0.000 1.013 64 Q CA -1.575 54.206 55.803 -0.037 0.000 0.895 64 Q CB 0.118 28.843 28.738 -0.023 0.000 1.271 64 Q HN 0.272 nan 8.270 nan 0.000 0.460 65 P HA -0.022 nan 4.420 nan 0.000 0.271 65 P C -0.869 176.394 177.300 -0.062 0.000 1.216 65 P CA -0.092 62.977 63.100 -0.053 0.000 0.776 65 P CB 0.523 32.228 31.700 0.009 0.000 0.881 66 D N 1.830 122.193 120.400 -0.063 0.000 2.354 66 D HA 0.048 4.688 4.640 0.001 0.000 0.238 66 D C 1.443 177.705 176.300 -0.063 0.000 1.250 66 D CA -0.353 53.614 54.000 -0.057 0.000 0.911 66 D CB -0.131 40.641 40.800 -0.047 0.000 1.163 66 D HN 0.322 nan 8.370 nan 0.000 0.456 67 A N 0.822 123.607 122.820 -0.057 0.000 1.873 67 A HA -0.070 4.251 4.320 0.001 0.000 0.218 67 A C 2.257 179.814 177.584 -0.046 0.000 1.193 67 A CA 3.108 55.110 52.037 -0.059 0.000 0.629 67 A CB -1.462 17.512 19.000 -0.045 0.000 0.826 67 A HN 0.787 nan 8.150 nan 0.000 0.447 68 A N -0.805 121.994 122.820 -0.034 0.000 1.884 68 A HA -0.303 4.017 4.320 0.001 0.000 0.219 68 A C 2.059 179.635 177.584 -0.014 0.000 1.197 68 A CA 1.981 54.004 52.037 -0.023 0.000 0.637 68 A CB -0.763 18.222 19.000 -0.026 0.000 0.827 68 A HN 0.665 nan 8.150 nan 0.000 0.450 69 Q N -1.215 118.572 119.800 -0.021 0.000 2.508 69 Q HA 0.022 4.363 4.340 0.001 0.000 0.214 69 Q C 1.327 177.364 176.000 0.063 0.000 0.979 69 Q CA 0.908 56.719 55.803 0.015 0.000 0.911 69 Q CB -0.005 28.733 28.738 0.000 0.000 0.969 69 Q HN 0.474 nan 8.270 nan 0.000 0.504 70 V N -0.982 118.931 119.914 -0.003 0.000 3.645 70 V HA 0.108 4.228 4.120 0.001 0.000 0.275 70 V C 1.650 177.750 176.094 0.010 0.000 1.356 70 V CA 0.736 63.002 62.300 -0.057 0.000 1.051 70 V CB 0.281 31.944 31.823 -0.267 0.000 0.828 70 V HN 0.322 nan 8.190 nan 0.000 0.441 71 A N 0.814 123.645 122.820 0.020 0.000 1.873 71 A HA -0.349 3.971 4.320 0.001 0.000 0.219 71 A C 2.307 179.928 177.584 0.060 0.000 1.269 71 A CA 3.220 55.274 52.037 0.028 0.000 0.671 71 A CB -1.356 17.657 19.000 0.021 0.000 0.842 71 A HN 0.458 nan 8.150 nan 0.000 0.460 72 T N -1.839 112.770 114.554 0.092 0.000 2.531 72 T HA -0.292 4.059 4.350 0.001 0.000 0.261 72 T C 1.784 176.567 174.700 0.138 0.000 1.141 72 T CA 2.219 64.387 62.100 0.113 0.000 1.176 72 T CB -0.645 68.314 68.868 0.151 0.000 0.863 72 T HN 0.515 nan 8.240 nan 0.000 0.424 73 Y N 0.629 120.984 120.300 0.091 0.000 2.274 73 Y HA -0.133 4.418 4.550 0.001 0.000 0.290 73 Y C 2.974 178.909 175.900 0.060 0.000 1.145 73 Y CA 1.649 59.823 58.100 0.122 0.000 1.203 73 Y CB -0.420 38.206 38.460 0.277 0.000 0.984 73 Y HN 0.200 nan 8.280 nan 0.000 0.533 74 T N -0.216 114.425 114.554 0.145 0.000 2.821 74 T HA -0.150 4.201 4.350 0.001 0.000 0.267 74 T C 1.692 176.406 174.700 0.024 0.000 1.046 74 T CA 1.671 63.804 62.100 0.056 0.000 1.139 74 T CB -0.200 68.666 68.868 -0.004 0.000 0.871 74 T HN 0.369 nan 8.240 nan 0.000 0.454 75 N N 1.726 120.436 118.700 0.017 0.000 2.028 75 N HA -0.003 4.737 4.740 0.001 0.000 0.194 75 N C 2.184 177.686 175.510 -0.014 0.000 1.050 75 N CA 1.570 54.622 53.050 0.003 0.000 0.848 75 N CB -1.077 37.413 38.487 0.005 0.000 1.038 75 N HN 0.455 nan 8.380 nan 0.000 0.423 76 A N 1.088 123.881 122.820 -0.045 0.000 1.997 76 A HA -0.117 4.203 4.320 0.001 0.000 0.221 76 A C 2.734 180.279 177.584 -0.064 0.000 1.172 76 A CA 2.388 54.374 52.037 -0.084 0.000 0.645 76 A CB -1.262 17.643 19.000 -0.158 0.000 0.813 76 A HN 0.305 nan 8.150 nan 0.000 0.454 77 L N -0.717 120.476 121.223 -0.049 0.000 2.141 77 L HA -0.140 4.201 4.340 0.001 0.000 0.209 77 L C 2.194 179.159 176.870 0.159 0.000 1.094 77 L CA 2.505 57.391 54.840 0.078 0.000 0.763 77 L CB -1.725 40.366 42.059 0.054 0.000 0.908 77 L HN 0.607 nan 8.230 nan 0.000 0.437 78 N N 0.186 118.930 118.700 0.073 0.000 2.109 78 N HA -0.117 4.623 4.740 0.001 0.000 0.188 78 N C 1.980 177.518 175.510 0.046 0.000 1.034 78 N CA 1.628 54.719 53.050 0.067 0.000 0.846 78 N CB -0.469 38.037 38.487 0.031 0.000 1.010 78 N HN 0.409 nan 8.380 nan 0.000 0.425 79 V N 2.181 122.100 119.914 0.008 0.000 2.250 79 V HA -0.258 3.863 4.120 0.001 0.000 0.250 79 V C 2.812 178.866 176.094 -0.067 0.000 1.060 79 V CA 2.264 64.548 62.300 -0.027 0.000 1.030 79 V CB -1.242 30.559 31.823 -0.036 0.000 0.643 79 V HN 0.403 nan 8.190 nan 0.000 0.445 80 L N -2.614 118.551 121.223 -0.097 0.000 2.465 80 L HA 0.026 4.367 4.340 0.001 0.000 0.224 80 L C 2.040 178.614 176.870 -0.493 0.000 1.145 80 L CA 2.118 56.778 54.840 -0.299 0.000 0.834 80 L CB -1.379 40.472 42.059 -0.347 0.000 0.944 80 L HN 0.571 nan 8.230 nan 0.000 0.451 81 Y N -2.320 117.966 120.300 -0.024 0.000 2.449 81 Y HA 0.432 4.982 4.550 0.000 0.000 0.278 81 Y C 2.026 177.920 175.900 -0.011 0.000 1.066 81 Y CA -0.041 58.050 58.100 -0.015 0.000 1.166 81 Y CB 0.142 38.596 38.460 -0.009 0.000 1.346 81 Y HN 0.244 nan 8.280 nan 0.000 0.562 82 G N 1.227 110.105 108.800 0.130 0.000 4.637 82 G HA2 -0.468 3.492 3.960 0.001 0.000 0.359 82 G HA3 -0.468 3.492 3.960 0.001 0.000 0.359 82 G C 1.625 176.563 174.900 0.063 0.000 1.577 82 G CA 1.267 46.410 45.100 0.072 0.000 1.463 82 G HN 0.647 nan 8.290 nan 0.000 0.849 83 G N 0.029 108.867 108.800 0.063 0.000 2.439 83 G HA2 0.192 4.152 3.960 0.001 0.000 0.212 83 G HA3 0.192 4.152 3.960 0.001 0.000 0.212 83 G C 1.657 176.580 174.900 0.038 0.000 1.199 83 G CA 1.815 46.940 45.100 0.042 0.000 0.807 83 G HN 1.604 nan 8.290 nan 0.000 0.537 84 N N 0.850 119.582 118.700 0.054 0.000 2.515 84 N HA 0.506 5.246 4.740 0.001 0.000 0.185 84 N C 1.209 176.700 175.510 -0.032 0.000 1.109 84 N CA 0.800 53.860 53.050 0.017 0.000 0.903 84 N CB -0.196 38.306 38.487 0.026 0.000 0.969 84 N HN 0.656 nan 8.380 nan 0.000 0.450 85 A N 2.043 124.873 122.820 0.018 0.000 2.522 85 A HA 0.422 4.743 4.320 0.001 0.000 0.256 85 A C -1.765 175.803 177.584 -0.027 0.000 1.086 85 A CA -0.882 51.151 52.037 -0.007 0.000 0.763 85 A CB -0.302 18.744 19.000 0.078 0.000 1.024 85 A HN 0.451 nan 8.150 nan 0.000 0.502 86 P HA 0.268 nan 4.420 nan 0.000 0.265 86 P C 0.283 177.570 177.300 -0.021 0.000 1.187 86 P CA 0.170 63.249 63.100 -0.035 0.000 0.766 86 P CB 0.189 31.870 31.700 -0.030 0.000 0.820 87 K N 2.827 123.213 120.400 -0.022 0.000 2.276 87 K HA 0.087 4.407 4.320 0.001 0.000 0.259 87 K C 1.485 178.062 176.600 -0.038 0.000 1.001 87 K CA -0.112 56.160 56.287 -0.024 0.000 0.927 87 K CB -0.639 31.849 32.500 -0.021 0.000 0.969 87 K HN 0.473 nan 8.250 nan 0.000 0.490 88 I N 1.025 121.569 120.570 -0.043 0.000 2.113 88 I HA -0.357 3.814 4.170 0.001 0.000 0.242 88 I C 2.627 178.695 176.117 -0.081 0.000 1.064 88 I CA 2.187 63.446 61.300 -0.068 0.000 1.320 88 I CB -0.336 37.628 38.000 -0.059 0.000 1.028 88 I HN 0.829 nan 8.210 nan 0.000 0.406 89 S N 0.563 116.229 115.700 -0.056 0.000 2.393 89 S HA -0.311 4.159 4.470 0.001 0.000 0.235 89 S C 1.758 176.327 174.600 -0.052 0.000 1.061 89 S CA 2.142 60.312 58.200 -0.048 0.000 1.129 89 S CB -0.624 62.557 63.200 -0.032 0.000 1.011 89 S HN 0.532 nan 8.310 nan 0.000 0.436 90 E N 0.353 120.527 120.200 -0.043 0.000 2.077 90 E HA -0.104 4.246 4.350 0.001 0.000 0.193 90 E C 2.229 178.801 176.600 -0.046 0.000 0.989 90 E CA 1.269 57.650 56.400 -0.032 0.000 0.800 90 E CB -0.396 29.291 29.700 -0.021 0.000 0.746 90 E HN 0.341 nan 8.360 nan 0.000 0.452 91 V N 1.815 121.672 119.914 -0.096 0.000 2.261 91 V HA -0.298 3.822 4.120 0.001 0.000 0.246 91 V C 2.429 178.331 176.094 -0.319 0.000 1.047 91 V CA 1.926 64.106 62.300 -0.201 0.000 1.015 91 V CB -0.652 31.010 31.823 -0.268 0.000 0.642 91 V HN 0.248 nan 8.190 nan 0.000 0.446 92 Q N -0.286 119.346 119.800 -0.279 0.000 2.082 92 Q HA -0.315 4.025 4.340 0.001 0.000 0.211 92 Q C 2.392 178.361 176.000 -0.052 0.000 1.002 92 Q CA 2.248 57.932 55.803 -0.199 0.000 0.868 92 Q CB -0.491 28.172 28.738 -0.125 0.000 0.931 92 Q HN 0.700 nan 8.270 nan 0.000 0.414 93 A N 1.432 124.237 122.820 -0.025 0.000 1.858 93 A HA -0.248 4.072 4.320 0.001 0.000 0.216 93 A C 1.902 179.531 177.584 0.076 0.000 1.190 93 A CA 1.641 53.690 52.037 0.021 0.000 0.617 93 A CB -0.960 18.046 19.000 0.010 0.000 0.827 93 A HN 0.481 nan 8.150 nan 0.000 0.443 94 N N -1.017 117.741 118.700 0.096 0.000 2.094 94 N HA -0.191 4.549 4.740 0.001 0.000 0.191 94 N C 1.612 177.284 175.510 0.270 0.000 1.023 94 N CA 1.784 54.934 53.050 0.167 0.000 0.857 94 N CB -0.278 38.324 38.487 0.193 0.000 1.013 94 N HN 0.318 nan 8.380 nan 0.000 0.426 95 F N 1.465 121.403 119.950 -0.021 0.000 2.031 95 F HA -0.128 4.399 4.527 0.001 0.000 0.295 95 F C 2.468 178.292 175.800 0.041 0.000 1.133 95 F CA 0.483 58.473 58.000 -0.017 0.000 1.188 95 F CB -1.227 37.746 39.000 -0.045 0.000 0.974 95 F HN 0.004 nan 8.300 nan 0.000 0.473 96 I N -0.455 120.256 120.570 0.235 0.000 2.248 96 I HA -0.305 3.865 4.170 0.001 0.000 0.248 96 I C 2.666 178.881 176.117 0.163 0.000 1.107 96 I CA 1.542 62.928 61.300 0.144 0.000 1.373 96 I CB -0.910 37.120 38.000 0.049 0.000 1.055 96 I HN 0.145 nan 8.210 nan 0.000 0.418 97 S N 0.118 115.895 115.700 0.130 0.000 2.359 97 S HA -0.227 4.244 4.470 0.001 0.000 0.224 97 S C 2.290 176.955 174.600 0.108 0.000 1.035 97 S CA 1.468 59.730 58.200 0.104 0.000 1.018 97 S CB -0.278 62.968 63.200 0.078 0.000 0.876 97 S HN 0.488 nan 8.310 nan 0.000 0.448 98 R N -0.715 119.846 120.500 0.101 0.000 2.081 98 R HA -0.080 4.260 4.340 0.001 0.000 0.235 98 R C 2.152 178.499 176.300 0.078 0.000 1.131 98 R CA 1.734 57.864 56.100 0.050 0.000 0.960 98 R CB -0.670 29.613 30.300 -0.028 0.000 0.856 98 R HN 0.552 nan 8.270 nan 0.000 0.436 99 F N 1.793 121.737 119.950 -0.011 0.000 2.046 99 F HA -0.307 4.221 4.527 0.001 0.000 0.297 99 F C 2.690 178.508 175.800 0.029 0.000 1.123 99 F CA 2.129 60.134 58.000 0.008 0.000 1.199 99 F CB -0.478 38.529 39.000 0.010 0.000 0.972 99 F HN 0.025 nan 8.300 nan 0.000 0.474 100 S N -1.277 114.608 115.700 0.309 0.000 2.399 100 S HA -0.215 4.255 4.470 0.001 0.000 0.231 100 S C 2.228 176.874 174.600 0.077 0.000 1.022 100 S CA 1.398 59.713 58.200 0.192 0.000 0.983 100 S CB -0.996 62.301 63.200 0.162 0.000 0.803 100 S HN 0.462 nan 8.310 nan 0.000 0.480 101 S N 1.487 117.217 115.700 0.050 0.000 2.368 101 S HA 0.104 4.574 4.470 0.001 0.000 0.224 101 S C 2.145 176.733 174.600 -0.020 0.000 1.029 101 S CA 1.116 59.327 58.200 0.018 0.000 0.988 101 S CB -0.875 62.334 63.200 0.014 0.000 0.838 101 S HN 0.799 nan 8.310 nan 0.000 0.462 102 A N 0.101 122.882 122.820 -0.064 0.000 1.898 102 A HA 0.041 4.361 4.320 0.001 0.000 0.216 102 A C 1.941 179.437 177.584 -0.146 0.000 1.181 102 A CA 1.265 53.232 52.037 -0.116 0.000 0.620 102 A CB -0.972 17.932 19.000 -0.159 0.000 0.819 102 A HN 0.621 nan 8.150 nan 0.000 0.442 103 F N 1.537 121.261 119.950 -0.376 0.000 2.234 103 F HA -0.149 4.378 4.527 0.001 0.000 0.299 103 F C 2.650 178.325 175.800 -0.208 0.000 1.087 103 F CA 1.785 59.560 58.000 -0.374 0.000 1.340 103 F CB 0.040 38.749 39.000 -0.484 0.000 1.031 103 F HN 0.321 nan 8.300 nan 0.000 0.500 104 S N -0.471 115.280 115.700 0.086 0.000 2.561 104 S HA 0.104 4.574 4.470 0.001 0.000 0.225 104 S C 1.854 176.424 174.600 -0.049 0.000 0.977 104 S CA 0.454 58.680 58.200 0.042 0.000 0.926 104 S CB -0.358 62.878 63.200 0.059 0.000 0.769 104 S HN 0.307 nan 8.310 nan 0.000 0.533 105 A N 1.618 124.384 122.820 -0.090 0.000 1.924 105 A HA 0.395 4.715 4.320 0.001 0.000 0.211 105 A C 2.078 179.575 177.584 -0.145 0.000 1.198 105 A CA 0.455 52.434 52.037 -0.097 0.000 0.657 105 A CB -0.736 18.214 19.000 -0.083 0.000 0.852 105 A HN 0.483 nan 8.150 nan 0.000 0.454 106 L N -0.171 120.915 121.223 -0.228 0.000 2.013 106 L HA -0.220 4.120 4.340 0.001 0.000 0.212 106 L C 2.825 179.507 176.870 -0.313 0.000 1.073 106 L CA 1.978 56.635 54.840 -0.304 0.000 0.753 106 L CB -0.309 41.444 42.059 -0.510 0.000 0.890 106 L HN 0.515 nan 8.230 nan 0.000 0.432 107 S N -0.446 115.058 115.700 -0.326 0.000 2.369 107 S HA -0.270 4.200 4.470 0.001 0.000 0.225 107 S C 1.855 176.374 174.600 -0.136 0.000 1.043 107 S CA 1.862 59.927 58.200 -0.225 0.000 1.074 107 S CB -0.254 62.871 63.200 -0.125 0.000 0.962 107 S HN 0.442 nan 8.310 nan 0.000 0.433 108 E N 0.444 120.584 120.200 -0.099 0.000 2.097 108 E HA -0.111 4.240 4.350 0.001 0.000 0.196 108 E C 2.278 178.837 176.600 -0.068 0.000 1.000 108 E CA 1.261 57.621 56.400 -0.067 0.000 0.804 108 E CB -0.846 28.823 29.700 -0.051 0.000 0.740 108 E HN 0.471 nan 8.360 nan 0.000 0.454 109 V N 1.311 121.174 119.914 -0.085 0.000 2.233 109 V HA -0.271 3.849 4.120 0.001 0.000 0.247 109 V C 2.457 178.513 176.094 -0.062 0.000 1.050 109 V CA 1.572 63.830 62.300 -0.070 0.000 1.010 109 V CB -0.547 31.228 31.823 -0.080 0.000 0.637 109 V HN 0.186 nan 8.190 nan 0.000 0.444 110 L N 0.162 121.330 121.223 -0.092 0.000 2.261 110 L HA -0.183 4.157 4.340 0.001 0.000 0.216 110 L C 1.938 178.785 176.870 -0.038 0.000 1.114 110 L CA 2.048 56.845 54.840 -0.072 0.000 0.777 110 L CB -0.985 40.989 42.059 -0.143 0.000 0.910 110 L HN 0.444 nan 8.230 nan 0.000 0.440 111 D N -1.664 118.710 120.400 -0.043 0.000 2.327 111 D HA -0.086 4.555 4.640 0.001 0.000 0.205 111 D C 1.609 177.897 176.300 -0.021 0.000 0.989 111 D CA 0.416 54.399 54.000 -0.028 0.000 0.873 111 D CB 0.062 40.843 40.800 -0.031 0.000 0.955 111 D HN 0.267 nan 8.370 nan 0.000 0.515 112 N N 0.126 118.812 118.700 -0.024 0.000 2.295 112 N HA 0.020 4.760 4.740 0.001 0.000 0.221 112 N C -0.171 175.331 175.510 -0.012 0.000 1.129 112 N CA -0.202 52.837 53.050 -0.018 0.000 0.836 112 N CB 0.281 38.755 38.487 -0.020 0.000 1.040 112 N HN 0.256 nan 8.380 nan 0.000 0.494 113 Q N 0.092 119.887 119.800 -0.008 0.000 2.316 113 Q HA 0.165 4.505 4.340 0.001 0.000 0.215 113 Q C 1.381 177.382 176.000 0.003 0.000 1.020 113 Q CA 0.025 55.828 55.803 0.000 0.000 0.970 113 Q CB 0.966 29.710 28.738 0.011 0.000 1.187 113 Q HN 0.215 nan 8.270 nan 0.000 0.546 114 K N 0.940 121.344 120.400 0.006 0.000 2.044 114 K HA -0.073 4.248 4.320 0.001 0.000 0.204 114 K C 0.889 177.495 176.600 0.010 0.000 1.049 114 K CA 1.561 57.851 56.287 0.006 0.000 0.945 114 K CB -0.147 32.357 32.500 0.006 0.000 0.724 114 K HN 0.678 nan 8.250 nan 0.000 0.440 115 E N 1.128 121.339 120.200 0.017 0.000 2.127 115 E HA 0.158 4.508 4.350 0.001 0.000 0.262 115 E C -0.811 175.806 176.600 0.028 0.000 1.144 115 E CA -0.614 55.800 56.400 0.023 0.000 1.144 115 E CB -0.161 29.557 29.700 0.030 0.000 1.297 115 E HN 0.337 nan 8.360 nan 0.000 0.469 116 R N 2.177 122.687 120.500 0.016 0.000 2.466 116 R HA -0.145 4.196 4.340 0.001 0.000 0.280 116 R C -0.483 175.829 176.300 0.019 0.000 0.926 116 R CA 1.155 57.262 56.100 0.011 0.000 1.127 116 R CB 0.338 30.637 30.300 -0.001 0.000 0.871 116 R HN 0.479 nan 8.270 nan 0.000 0.421 117 E N 1.728 121.943 120.200 0.025 0.000 2.288 117 E HA 0.357 4.708 4.350 0.001 0.000 0.268 117 E C -0.870 175.731 176.600 0.002 0.000 0.885 117 E CA -0.806 55.622 56.400 0.046 0.000 0.767 117 E CB 1.805 31.603 29.700 0.162 0.000 1.220 117 E HN 0.525 nan 8.360 nan 0.000 0.427 118 K N 2.119 122.485 120.400 -0.055 0.000 2.449 118 K HA 0.446 4.766 4.320 0.001 0.000 0.257 118 K C -1.346 175.264 176.600 0.016 0.000 0.989 118 K CA -0.610 55.650 56.287 -0.046 0.000 0.916 118 K CB 0.810 33.272 32.500 -0.062 0.000 1.136 118 K HN 0.351 nan 8.250 nan 0.000 0.439 119 L N 1.989 123.250 121.223 0.063 0.000 2.362 119 L HA 0.791 5.132 4.340 0.001 0.000 0.275 119 L C -0.020 176.894 176.870 0.073 0.000 0.998 119 L CA 0.081 54.990 54.840 0.115 0.000 0.820 119 L CB 2.463 44.431 42.059 -0.152 0.000 1.270 119 L HN 0.794 nan 8.230 nan 0.000 0.415 120 T N 2.626 117.286 114.554 0.176 0.000 2.906 120 T HA 0.703 5.053 4.350 0.001 0.000 0.295 120 T C -0.739 174.111 174.700 0.250 0.000 1.075 120 T CA -0.607 61.593 62.100 0.168 0.000 1.005 120 T CB 1.672 70.603 68.868 0.105 0.000 1.136 120 T HN 0.693 nan 8.240 nan 0.000 0.498 121 I N 1.616 122.292 120.570 0.178 0.000 2.512 121 I HA 0.535 4.705 4.170 0.001 0.000 0.287 121 I C -1.316 174.833 176.117 0.054 0.000 1.069 121 I CA -0.612 60.748 61.300 0.100 0.000 1.056 121 I CB 1.502 39.562 38.000 0.100 0.000 1.229 121 I HN 1.048 nan 8.210 nan 0.000 0.429 122 E N 5.831 126.046 120.200 0.025 0.000 2.383 122 E HA 0.387 4.737 4.350 0.001 0.000 0.275 122 E C -1.672 174.931 176.600 0.005 0.000 0.918 122 E CA -1.051 55.361 56.400 0.020 0.000 0.764 122 E CB 1.395 31.110 29.700 0.025 0.000 1.252 122 E HN 0.506 nan 8.360 nan 0.000 0.449 123 Q N 1.203 121.007 119.800 0.006 0.000 2.274 123 Q HA 0.085 4.426 4.340 0.001 0.000 0.280 123 Q C 0.407 176.409 176.000 0.003 0.000 1.047 123 Q CA 0.207 56.011 55.803 0.001 0.000 0.907 123 Q CB 0.895 29.636 28.738 0.004 0.000 1.171 123 Q HN 0.620 nan 8.270 nan 0.000 0.381 124 S N 1.318 117.018 115.700 -0.000 0.000 2.382 124 S HA -0.071 4.399 4.470 0.001 0.000 0.228 124 S C 0.807 175.411 174.600 0.006 0.000 1.027 124 S CA 0.669 58.872 58.200 0.004 0.000 0.991 124 S CB 0.301 63.502 63.200 0.002 0.000 0.823 124 S HN 0.436 nan 8.310 nan 0.000 0.469 125 V N 2.359 122.276 119.914 0.004 0.000 2.304 125 V HA 0.484 4.604 4.120 0.001 0.000 0.278 125 V C 0.194 176.291 176.094 0.005 0.000 1.018 125 V CA -1.041 61.261 62.300 0.005 0.000 0.814 125 V CB 0.415 32.241 31.823 0.004 0.000 1.021 125 V HN 0.356 nan 8.190 nan 0.000 0.440 126 K N 2.692 123.095 120.400 0.006 0.000 2.405 126 K HA 0.414 4.735 4.320 0.001 0.000 0.273 126 K C 1.435 178.038 176.600 0.005 0.000 1.116 126 K CA 0.888 57.179 56.287 0.006 0.000 1.155 126 K CB -0.636 31.869 32.500 0.007 0.000 0.858 126 K HN 1.780 nan 8.250 nan 0.000 0.477 127 G N 0.967 109.770 108.800 0.005 0.000 2.391 127 G HA2 -0.176 3.784 3.960 0.001 0.000 0.204 127 G HA3 -0.176 3.784 3.960 0.001 0.000 0.204 127 G C 0.248 175.150 174.900 0.003 0.000 1.012 127 G CA 0.101 45.203 45.100 0.004 0.000 0.651 127 G HN 0.764 nan 8.290 nan 0.000 0.494 128 Q N 0.448 120.249 119.800 0.003 0.000 2.235 128 Q HA 0.670 5.010 4.340 0.001 0.000 0.250 128 Q C 1.408 177.409 176.000 0.001 0.000 0.909 128 Q CA 0.023 55.827 55.803 0.001 0.000 0.910 128 Q CB 1.735 30.473 28.738 0.000 0.000 1.223 128 Q HN 0.456 nan 8.270 nan 0.000 0.432 129 A N 3.268 126.089 122.820 0.001 0.000 1.873 129 A HA -0.054 4.266 4.320 0.001 0.000 0.215 129 A C 0.406 177.988 177.584 -0.003 0.000 1.186 129 A CA 1.229 53.267 52.037 0.001 0.000 0.616 129 A CB 0.211 19.213 19.000 0.003 0.000 0.823 129 A HN 0.487 nan 8.150 nan 0.000 0.442 130 L N -0.667 120.552 121.223 -0.007 0.000 2.333 130 L HA 0.525 4.866 4.340 0.001 0.000 0.269 130 L C -2.299 174.564 176.870 -0.012 0.000 1.010 130 L CA -2.293 52.538 54.840 -0.014 0.000 0.818 130 L CB 1.624 43.673 42.059 -0.017 0.000 1.306 130 L HN 0.082 nan 8.230 nan 0.000 0.430 131 P HA 0.387 nan 4.420 nan 0.000 0.279 131 P C -1.240 176.042 177.300 -0.030 0.000 1.276 131 P CA -0.520 62.564 63.100 -0.027 0.000 0.801 131 P CB 1.093 32.781 31.700 -0.020 0.000 1.127 132 L N 0.533 121.724 121.223 -0.053 0.000 2.329 132 L HA 0.432 4.772 4.340 0.001 0.000 0.279 132 L C 0.261 177.091 176.870 -0.067 0.000 1.014 132 L CA -0.558 54.246 54.840 -0.060 0.000 0.814 132 L CB 1.846 43.851 42.059 -0.091 0.000 1.257 132 L HN 0.425 nan 8.230 nan 0.000 0.424 133 S N 1.748 117.423 115.700 -0.041 0.000 2.498 133 S HA 0.666 5.136 4.470 0.001 0.000 0.317 133 S C -0.502 174.087 174.600 -0.019 0.000 1.090 133 S CA -0.814 57.371 58.200 -0.023 0.000 1.089 133 S CB 1.484 64.689 63.200 0.009 0.000 0.997 133 S HN 0.401 nan 8.310 nan 0.000 0.470 134 V N 0.803 120.697 119.914 -0.033 0.000 2.532 134 V HA 0.966 5.087 4.120 0.001 0.000 0.295 134 V C -0.043 176.129 176.094 0.129 0.000 1.041 134 V CA -0.430 61.878 62.300 0.013 0.000 0.926 134 V CB 0.844 32.572 31.823 -0.158 0.000 0.992 134 V HN 1.161 nan 8.190 nan 0.000 0.457 135 S N 3.535 119.353 115.700 0.196 0.000 2.588 135 S HA 0.823 5.293 4.470 0.001 0.000 0.275 135 S C -1.405 173.369 174.600 0.290 0.000 1.130 135 S CA -0.675 57.652 58.200 0.211 0.000 0.855 135 S CB 2.130 65.414 63.200 0.140 0.000 1.116 135 S HN 1.497 nan 8.310 nan 0.000 0.472 136 Y N 1.075 121.445 120.300 0.116 0.000 2.441 136 Y HA 0.572 5.123 4.550 0.001 0.000 0.334 136 Y C -1.462 174.501 175.900 0.105 0.000 1.061 136 Y CA -0.821 57.337 58.100 0.097 0.000 1.032 136 Y CB 1.615 40.151 38.460 0.126 0.000 1.266 136 Y HN 0.783 nan 8.280 nan 0.000 0.441 137 V N 4.669 124.249 119.914 -0.558 0.000 2.539 137 V HA 0.812 4.933 4.120 0.001 0.000 0.292 137 V C -0.090 175.662 176.094 -0.571 0.000 1.045 137 V CA -0.224 61.856 62.300 -0.366 0.000 0.945 137 V CB 1.041 32.733 31.823 -0.217 0.000 0.993 137 V HN 0.785 nan 8.190 nan 0.000 0.464 138 S N 1.986 117.594 115.700 -0.153 0.000 2.643 138 S HA 0.347 4.817 4.470 0.001 0.000 0.270 138 S C 0.871 175.579 174.600 0.180 0.000 1.166 138 S CA 0.256 58.446 58.200 -0.017 0.000 0.815 138 S CB 1.765 65.015 63.200 0.083 0.000 1.139 138 S HN 0.720 nan 8.310 nan 0.000 0.472 139 T N 2.029 116.675 114.554 0.153 0.000 2.597 139 T HA -0.005 4.345 4.350 0.001 0.000 0.267 139 T C 0.960 175.819 174.700 0.265 0.000 1.053 139 T CA 2.336 64.547 62.100 0.186 0.000 1.165 139 T CB -0.799 68.132 68.868 0.105 0.000 0.863 139 T HN 1.018 nan 8.240 nan 0.000 0.427 140 T N -1.899 112.653 114.554 -0.003 0.000 2.930 140 T HA 0.790 5.140 4.350 0.001 0.000 0.290 140 T C 1.259 175.458 174.700 -0.835 0.000 1.052 140 T CA -0.379 61.452 62.100 -0.447 0.000 1.017 140 T CB 1.861 70.562 68.868 -0.278 0.000 1.137 140 T HN 0.035 nan 8.240 nan 0.000 0.511 141 A N 1.193 123.125 122.820 -1.481 0.000 1.883 141 A HA -0.118 4.202 4.320 0.001 0.000 0.217 141 A C 2.156 179.509 177.584 -0.386 0.000 1.186 141 A CA 1.751 53.220 52.037 -0.947 0.000 0.624 141 A CB -0.829 17.595 19.000 -0.960 0.000 0.822 141 A HN 0.957 nan 8.150 nan 0.000 0.444 142 E N 0.159 120.167 120.200 -0.320 0.000 2.435 142 E HA 0.034 4.384 4.350 0.001 0.000 0.195 142 E C 1.769 178.317 176.600 -0.086 0.000 1.029 142 E CA 0.962 57.271 56.400 -0.152 0.000 0.865 142 E CB -0.954 28.673 29.700 -0.121 0.000 0.833 142 E HN 0.427 nan 8.360 nan 0.000 0.510 143 G N 1.820 110.559 108.800 -0.102 0.000 2.404 143 G HA2 -0.185 3.775 3.960 0.001 0.000 0.215 143 G HA3 -0.185 3.775 3.960 0.001 0.000 0.215 143 G C 1.784 176.745 174.900 0.102 0.000 1.174 143 G CA 1.545 46.644 45.100 -0.001 0.000 0.780 143 G HN 0.464 nan 8.290 nan 0.000 0.537 144 A N 0.297 123.186 122.820 0.115 0.000 1.865 144 A HA -0.153 4.167 4.320 0.001 0.000 0.217 144 A C 2.311 180.036 177.584 0.235 0.000 1.191 144 A CA 2.166 54.363 52.037 0.267 0.000 0.623 144 A CB -0.725 18.379 19.000 0.173 0.000 0.826 144 A HN 0.444 nan 8.150 nan 0.000 0.444 145 Q N -0.851 119.013 119.800 0.106 0.000 2.135 145 Q HA -0.267 4.073 4.340 0.001 0.000 0.204 145 Q C 2.487 178.527 176.000 0.068 0.000 0.981 145 Q CA 2.464 58.314 55.803 0.078 0.000 0.856 145 Q CB -0.250 28.499 28.738 0.019 0.000 0.902 145 Q HN 0.677 nan 8.270 nan 0.000 0.425 146 R N 0.735 121.262 120.500 0.045 0.000 2.061 146 R HA -0.058 4.283 4.340 0.001 0.000 0.230 146 R C 2.117 178.420 176.300 0.006 0.000 1.140 146 R CA 1.482 57.592 56.100 0.016 0.000 0.940 146 R CB -1.187 29.110 30.300 -0.004 0.000 0.839 146 R HN 0.139 nan 8.270 nan 0.000 0.429 147 R N 0.268 120.777 120.500 0.015 0.000 2.105 147 R HA -0.030 4.311 4.340 0.001 0.000 0.239 147 R C 2.261 178.500 176.300 -0.102 0.000 1.135 147 R CA 1.434 57.471 56.100 -0.105 0.000 0.967 147 R CB -1.061 29.195 30.300 -0.073 0.000 0.861 147 R HN 0.431 nan 8.270 nan 0.000 0.442 148 L N 0.660 121.906 121.223 0.039 0.000 1.956 148 L HA -0.179 4.161 4.340 0.001 0.000 0.216 148 L C 2.223 179.193 176.870 0.166 0.000 1.073 148 L CA 2.448 57.370 54.840 0.137 0.000 0.762 148 L CB -1.251 40.947 42.059 0.230 0.000 0.889 148 L HN 0.208 nan 8.230 nan 0.000 0.433 149 A N -1.028 121.880 122.820 0.146 0.000 1.927 149 A HA -0.312 4.009 4.320 0.001 0.000 0.220 149 A C 2.157 179.820 177.584 0.132 0.000 1.185 149 A CA 2.257 54.397 52.037 0.171 0.000 0.639 149 A CB -0.798 18.271 19.000 0.115 0.000 0.820 149 A HN 0.688 nan 8.150 nan 0.000 0.451 150 E N -1.588 118.621 120.200 0.016 0.000 2.031 150 E HA -0.197 4.153 4.350 0.001 0.000 0.193 150 E C 1.889 178.447 176.600 -0.070 0.000 0.994 150 E CA 1.468 57.821 56.400 -0.080 0.000 0.800 150 E CB -0.334 29.219 29.700 -0.244 0.000 0.752 150 E HN 0.828 nan 8.360 nan 0.000 0.447 151 Y N 0.655 120.907 120.300 -0.080 0.000 2.256 151 Y HA -0.207 4.344 4.550 0.001 0.000 0.288 151 Y C 2.193 178.095 175.900 0.003 0.000 1.155 151 Y CA 0.554 58.578 58.100 -0.126 0.000 1.203 151 Y CB 0.005 38.300 38.460 -0.276 0.000 0.980 151 Y HN 0.062 nan 8.280 nan 0.000 0.530 152 I N -0.421 120.326 120.570 0.295 0.000 2.193 152 I HA -0.325 3.845 4.170 0.001 0.000 0.240 152 I C 2.900 179.175 176.117 0.263 0.000 1.084 152 I CA 1.469 62.963 61.300 0.324 0.000 1.365 152 I CB -0.838 37.289 38.000 0.213 0.000 1.064 152 I HN 0.301 nan 8.210 nan 0.000 0.410 153 Q N 0.658 120.598 119.800 0.234 0.000 2.124 153 Q HA -0.311 4.029 4.340 0.001 0.000 0.202 153 Q C 2.018 178.101 176.000 0.138 0.000 0.977 153 Q CA 2.019 57.957 55.803 0.225 0.000 0.850 153 Q CB -1.073 27.774 28.738 0.182 0.000 0.901 153 Q HN 0.676 nan 8.270 nan 0.000 0.429 154 Q N -0.489 119.359 119.800 0.080 0.000 2.061 154 Q HA -0.140 4.200 4.340 0.001 0.000 0.204 154 Q C 2.139 178.145 176.000 0.010 0.000 0.984 154 Q CA 2.124 57.941 55.803 0.024 0.000 0.846 154 Q CB -0.274 28.463 28.738 -0.002 0.000 0.902 154 Q HN 0.526 nan 8.270 nan 0.000 0.421 155 V N 1.285 121.199 119.914 -0.000 0.000 2.307 155 V HA -0.234 3.887 4.120 0.001 0.000 0.245 155 V C 2.118 178.208 176.094 -0.008 0.000 1.045 155 V CA 1.977 64.215 62.300 -0.103 0.000 1.024 155 V CB -0.811 30.829 31.823 -0.305 0.000 0.651 155 V HN 0.563 nan 8.190 nan 0.000 0.449 156 D N 0.441 120.954 120.400 0.188 0.000 2.137 156 D HA -0.255 4.385 4.640 0.001 0.000 0.189 156 D C 2.096 178.431 176.300 0.059 0.000 0.998 156 D CA 2.312 56.484 54.000 0.285 0.000 0.839 156 D CB -0.216 40.841 40.800 0.429 0.000 0.962 156 D HN 0.570 nan 8.370 nan 0.000 0.446 157 E N 0.090 120.307 120.200 0.028 0.000 2.049 157 E HA -0.240 4.111 4.350 0.001 0.000 0.198 157 E C 2.153 178.729 176.600 -0.040 0.000 1.007 157 E CA 1.227 57.612 56.400 -0.025 0.000 0.809 157 E CB -0.268 29.431 29.700 -0.003 0.000 0.749 157 E HN 0.462 nan 8.360 nan 0.000 0.450 158 E N 0.633 120.812 120.200 -0.034 0.000 2.108 158 E HA -0.249 4.101 4.350 0.001 0.000 0.203 158 E C 2.120 178.680 176.600 -0.067 0.000 1.022 158 E CA 1.579 57.949 56.400 -0.050 0.000 0.823 158 E CB 0.041 29.705 29.700 -0.060 0.000 0.744 158 E HN 0.102 nan 8.360 nan 0.000 0.456 159 V N 0.866 120.733 119.914 -0.078 0.000 2.302 159 V HA -0.194 3.926 4.120 0.001 0.000 0.243 159 V C 2.512 178.506 176.094 -0.167 0.000 1.036 159 V CA 1.560 63.791 62.300 -0.115 0.000 1.020 159 V CB -0.707 31.056 31.823 -0.099 0.000 0.657 159 V HN 0.451 nan 8.190 nan 0.000 0.453 160 A N 0.423 123.143 122.820 -0.167 0.000 1.903 160 A HA -0.353 3.968 4.320 0.001 0.000 0.219 160 A C 2.425 179.933 177.584 -0.126 0.000 1.191 160 A CA 3.396 55.315 52.037 -0.196 0.000 0.638 160 A CB -0.957 17.936 19.000 -0.178 0.000 0.823 160 A HN 0.548 nan 8.150 nan 0.000 0.451 161 K N -1.458 118.894 120.400 -0.080 0.000 1.978 161 K HA -0.146 4.175 4.320 0.001 0.000 0.214 161 K C 2.249 178.822 176.600 -0.045 0.000 1.049 161 K CA 3.033 59.294 56.287 -0.043 0.000 0.939 161 K CB -1.901 30.580 32.500 -0.031 0.000 0.721 161 K HN 0.979 nan 8.250 nan 0.000 0.441 162 E N 0.884 121.046 120.200 -0.062 0.000 2.169 162 E HA -0.183 4.168 4.350 0.001 0.000 0.202 162 E C 2.175 178.743 176.600 -0.053 0.000 1.016 162 E CA 1.748 58.115 56.400 -0.055 0.000 0.817 162 E CB -0.778 28.880 29.700 -0.070 0.000 0.736 162 E HN 0.576 nan 8.360 nan 0.000 0.462 163 L N -0.318 120.834 121.223 -0.118 0.000 2.023 163 L HA -0.116 4.224 4.340 0.001 0.000 0.205 163 L C 2.986 179.922 176.870 0.110 0.000 1.073 163 L CA 1.624 56.385 54.840 -0.132 0.000 0.745 163 L CB -0.236 41.517 42.059 -0.510 0.000 0.900 163 L HN 0.446 nan 8.230 nan 0.000 0.435 164 E N 0.462 120.720 120.200 0.097 0.000 2.070 164 E HA -0.234 4.117 4.350 0.001 0.000 0.197 164 E C 2.174 178.843 176.600 0.115 0.000 1.004 164 E CA 2.046 58.539 56.400 0.157 0.000 0.805 164 E CB -0.098 29.655 29.700 0.090 0.000 0.744 164 E HN 0.272 nan 8.360 nan 0.000 0.451 165 V N 1.839 121.792 119.914 0.067 0.000 2.287 165 V HA -0.259 3.861 4.120 0.001 0.000 0.248 165 V C 2.044 178.182 176.094 0.073 0.000 1.053 165 V CA 2.322 64.653 62.300 0.052 0.000 1.027 165 V CB -0.637 31.201 31.823 0.026 0.000 0.646 165 V HN 0.213 nan 8.190 nan 0.000 0.447 166 D N -0.545 119.910 120.400 0.092 0.000 2.263 166 D HA -0.131 4.510 4.640 0.001 0.000 0.208 166 D C 1.758 178.149 176.300 0.152 0.000 0.971 166 D CA 0.879 54.948 54.000 0.114 0.000 0.867 166 D CB -0.135 40.732 40.800 0.111 0.000 0.929 166 D HN 0.350 nan 8.370 nan 0.000 0.492 167 L N 0.932 122.266 121.223 0.185 0.000 2.049 167 L HA -0.015 4.325 4.340 0.001 0.000 0.203 167 L C 1.661 178.562 176.870 0.051 0.000 1.074 167 L CA 1.635 56.540 54.840 0.108 0.000 0.749 167 L CB -0.254 41.844 42.059 0.065 0.000 0.907 167 L HN -0.193 nan 8.230 nan 0.000 0.439 168 K N -0.425 120.007 120.400 0.053 0.000 2.442 168 K HA -0.141 4.179 4.320 0.001 0.000 0.198 168 K C 1.319 177.936 176.600 0.028 0.000 1.044 168 K CA 1.173 57.477 56.287 0.029 0.000 0.948 168 K CB -0.180 32.336 32.500 0.028 0.000 0.762 168 K HN 0.369 nan 8.250 nan 0.000 0.472 169 D N 0.660 121.086 120.400 0.044 0.000 2.194 169 D HA -0.059 4.582 4.640 0.001 0.000 0.204 169 D C 1.513 177.842 176.300 0.048 0.000 0.964 169 D CA 0.742 54.768 54.000 0.043 0.000 0.846 169 D CB 0.078 40.910 40.800 0.052 0.000 0.962 169 D HN 0.071 nan 8.370 nan 0.000 0.490 170 N N -0.173 118.564 118.700 0.062 0.000 2.376 170 N HA 0.064 4.805 4.740 0.001 0.000 0.177 170 N C 1.768 177.286 175.510 0.013 0.000 1.024 170 N CA 0.183 53.281 53.050 0.080 0.000 0.893 170 N CB 0.229 38.810 38.487 0.157 0.000 0.980 170 N HN 0.243 nan 8.380 nan 0.000 0.439 171 I N 0.701 121.266 120.570 -0.008 0.000 2.252 171 I HA -0.229 3.941 4.170 0.001 0.000 0.245 171 I C 1.934 178.030 176.117 -0.034 0.000 1.102 171 I CA 0.972 62.248 61.300 -0.040 0.000 1.385 171 I CB -0.475 37.505 38.000 -0.034 0.000 1.064 171 I HN 0.067 nan 8.210 nan 0.000 0.414 172 T N 1.449 115.995 114.554 -0.013 0.000 2.529 172 T HA -0.249 4.102 4.350 0.001 0.000 0.261 172 T C 2.249 176.941 174.700 -0.013 0.000 1.110 172 T CA 2.401 64.495 62.100 -0.009 0.000 1.192 172 T CB -1.017 67.853 68.868 0.003 0.000 0.864 172 T HN 0.379 nan 8.240 nan 0.000 0.407 173 L N 1.546 122.770 121.223 0.001 0.000 2.261 173 L HA -0.052 4.288 4.340 0.001 0.000 0.216 173 L C 2.576 179.437 176.870 -0.015 0.000 1.114 173 L CA 1.808 56.651 54.840 0.005 0.000 0.777 173 L CB -1.514 40.563 42.059 0.030 0.000 0.910 173 L HN 0.262 nan 8.230 nan 0.000 0.440 174 Q N -0.552 119.218 119.800 -0.050 0.000 2.020 174 Q HA -0.137 4.204 4.340 0.001 0.000 0.198 174 Q C 2.357 178.306 176.000 -0.085 0.000 0.974 174 Q CA 2.005 57.745 55.803 -0.105 0.000 0.829 174 Q CB -0.683 27.922 28.738 -0.222 0.000 0.894 174 Q HN 0.775 nan 8.270 nan 0.000 0.433 175 T N 1.798 116.307 114.554 -0.075 0.000 2.699 175 T HA -0.192 4.159 4.350 0.001 0.000 0.268 175 T C 1.790 176.464 174.700 -0.045 0.000 1.036 175 T CA 1.749 63.813 62.100 -0.060 0.000 1.147 175 T CB -0.156 68.681 68.868 -0.052 0.000 0.862 175 T HN 0.284 nan 8.240 nan 0.000 0.446 176 K N 0.554 120.934 120.400 -0.033 0.000 2.044 176 K HA -0.208 4.112 4.320 0.001 0.000 0.210 176 K C 2.488 179.074 176.600 -0.024 0.000 1.049 176 K CA 2.047 58.320 56.287 -0.023 0.000 0.927 176 K CB -0.347 32.145 32.500 -0.013 0.000 0.713 176 K HN 0.578 nan 8.250 nan 0.000 0.443 177 T N -0.661 113.877 114.554 -0.026 0.000 2.809 177 T HA -0.075 4.275 4.350 0.001 0.000 0.260 177 T C 2.005 176.685 174.700 -0.034 0.000 1.039 177 T CA 0.662 62.748 62.100 -0.024 0.000 1.141 177 T CB -0.304 68.554 68.868 -0.016 0.000 0.869 177 T HN 0.049 nan 8.240 nan 0.000 0.437 178 L N 2.058 123.253 121.223 -0.047 0.000 2.042 178 L HA -0.011 4.329 4.340 0.001 0.000 0.210 178 L C 3.559 180.396 176.870 -0.055 0.000 1.076 178 L CA 2.360 57.167 54.840 -0.056 0.000 0.749 178 L CB -1.492 40.524 42.059 -0.071 0.000 0.893 178 L HN 0.548 nan 8.230 nan 0.000 0.432 179 Q N -0.183 119.587 119.800 -0.050 0.000 2.050 179 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 179 Q C 2.267 178.242 176.000 -0.041 0.000 0.980 179 Q CA 2.099 57.874 55.803 -0.047 0.000 0.840 179 Q CB -1.540 27.174 28.738 -0.039 0.000 0.898 179 Q HN 0.635 nan 8.270 nan 0.000 0.424 180 E N 0.857 121.038 120.200 -0.032 0.000 2.265 180 E HA -0.135 4.216 4.350 0.001 0.000 0.196 180 E C 2.254 178.839 176.600 -0.026 0.000 0.996 180 E CA 1.937 58.322 56.400 -0.025 0.000 0.832 180 E CB -0.784 28.906 29.700 -0.017 0.000 0.756 180 E HN 1.026 nan 8.360 nan 0.000 0.491 181 S N 0.160 115.840 115.700 -0.033 0.000 2.357 181 S HA -0.028 4.443 4.470 0.001 0.000 0.221 181 S C 2.243 176.816 174.600 -0.045 0.000 1.031 181 S CA 1.169 59.349 58.200 -0.033 0.000 0.982 181 S CB -0.403 62.776 63.200 -0.035 0.000 0.853 181 S HN 0.500 nan 8.310 nan 0.000 0.458 182 L N 1.202 122.384 121.223 -0.068 0.000 2.141 182 L HA 0.031 4.372 4.340 0.001 0.000 0.209 182 L C 2.717 179.541 176.870 -0.077 0.000 1.094 182 L CA 1.393 56.172 54.840 -0.103 0.000 0.763 182 L CB -0.660 41.319 42.059 -0.133 0.000 0.908 182 L HN 0.380 nan 8.230 nan 0.000 0.437 183 E N -0.515 119.655 120.200 -0.049 0.000 2.418 183 E HA -0.112 4.239 4.350 0.001 0.000 0.197 183 E C 1.695 178.287 176.600 -0.013 0.000 1.026 183 E CA 1.242 57.626 56.400 -0.028 0.000 0.862 183 E CB 0.124 29.811 29.700 -0.022 0.000 0.799 183 E HN 0.489 nan 8.360 nan 0.000 0.518 184 T N -0.583 113.963 114.554 -0.013 0.000 3.034 184 T HA -0.025 4.326 4.350 0.001 0.000 0.248 184 T C 2.149 176.856 174.700 0.012 0.000 1.040 184 T CA 0.808 62.909 62.100 0.001 0.000 1.107 184 T CB 0.017 68.885 68.868 0.000 0.000 0.932 184 T HN 0.217 nan 8.240 nan 0.000 0.474 185 Q N 2.007 121.808 119.800 0.000 0.000 2.046 185 Q HA -0.068 4.273 4.340 0.001 0.000 0.200 185 Q C 1.784 177.829 176.000 0.075 0.000 0.975 185 Q CA 1.704 57.520 55.803 0.023 0.000 0.836 185 Q CB -0.949 27.775 28.738 -0.023 0.000 0.896 185 Q HN 0.752 nan 8.270 nan 0.000 0.428 186 E N -0.363 119.856 120.200 0.031 0.000 2.489 186 E HA 0.153 4.503 4.350 0.001 0.000 0.193 186 E C 1.586 178.243 176.600 0.095 0.000 1.057 186 E CA 0.417 56.883 56.400 0.109 0.000 0.866 186 E CB 0.558 30.260 29.700 0.004 0.000 0.916 186 E HN 0.358 nan 8.360 nan 0.000 0.500 187 V N -0.149 119.799 119.914 0.057 0.000 2.992 187 V HA -0.031 4.089 4.120 0.001 0.000 0.250 187 V C 1.601 177.724 176.094 0.049 0.000 1.090 187 V CA 0.730 63.056 62.300 0.044 0.000 1.101 187 V CB 0.942 32.780 31.823 0.024 0.000 0.743 187 V HN 0.181 nan 8.190 nan 0.000 0.468 188 V N -0.425 119.524 119.914 0.058 0.000 3.085 188 V HA 0.295 4.415 4.120 0.001 0.000 0.245 188 V C 2.398 178.529 176.094 0.062 0.000 1.114 188 V CA 1.360 63.690 62.300 0.050 0.000 1.108 188 V CB 0.510 32.356 31.823 0.038 0.000 0.798 188 V HN 0.494 nan 8.190 nan 0.000 0.471 189 A N -0.448 122.437 122.820 0.108 0.000 2.172 189 A HA -0.194 4.127 4.320 0.001 0.000 0.216 189 A C 1.904 179.518 177.584 0.050 0.000 1.154 189 A CA 1.909 54.010 52.037 0.107 0.000 0.701 189 A CB -0.271 18.874 19.000 0.242 0.000 0.789 189 A HN 0.646 nan 8.150 nan 0.000 0.465 190 Q N 0.164 120.006 119.800 0.071 0.000 1.990 190 Q HA -0.058 4.282 4.340 0.001 0.000 0.195 190 Q C 1.784 177.795 176.000 0.019 0.000 0.977 190 Q CA 1.799 57.626 55.803 0.041 0.000 0.828 190 Q CB -0.396 28.376 28.738 0.057 0.000 0.896 190 Q HN 0.642 nan 8.270 nan 0.000 0.447 191 E N -0.417 119.798 120.200 0.025 0.000 2.114 191 E HA -0.313 4.038 4.350 0.001 0.000 0.199 191 E C 2.033 178.638 176.600 0.008 0.000 1.008 191 E CA 1.604 58.013 56.400 0.016 0.000 0.810 191 E CB -0.136 29.575 29.700 0.018 0.000 0.739 191 E HN 0.276 nan 8.360 nan 0.000 0.456 192 Q N -0.218 119.587 119.800 0.008 0.000 2.311 192 Q HA -0.082 4.258 4.340 0.001 0.000 0.203 192 Q C 2.061 178.054 176.000 -0.010 0.000 0.954 192 Q CA 1.606 57.409 55.803 0.001 0.000 0.885 192 Q CB -0.044 28.697 28.738 0.005 0.000 0.963 192 Q HN 0.462 nan 8.270 nan 0.000 0.471 193 K N -0.367 120.023 120.400 -0.017 0.000 2.404 193 K HA 0.092 4.413 4.320 0.001 0.000 0.194 193 K C 1.088 177.677 176.600 -0.020 0.000 1.023 193 K CA 0.989 57.258 56.287 -0.029 0.000 1.094 193 K CB -0.036 32.432 32.500 -0.052 0.000 0.841 193 K HN 0.453 nan 8.250 nan 0.000 0.523 194 D N -0.921 119.473 120.400 -0.010 0.000 2.392 194 D HA 0.188 4.829 4.640 0.001 0.000 0.206 194 D C 2.151 178.448 176.300 -0.005 0.000 1.046 194 D CA 0.940 54.937 54.000 -0.006 0.000 0.865 194 D CB 0.538 41.337 40.800 -0.000 0.000 0.969 194 D HN 0.252 nan 8.370 nan 0.000 0.509 195 L N 0.478 121.698 121.223 -0.004 0.000 2.023 195 L HA 0.059 4.400 4.340 0.001 0.000 0.205 195 L C 2.483 179.349 176.870 -0.006 0.000 1.073 195 L CA 1.542 56.380 54.840 -0.003 0.000 0.745 195 L CB -1.459 40.599 42.059 -0.002 0.000 0.900 195 L HN -0.057 nan 8.230 nan 0.000 0.435 196 R N 0.084 120.578 120.500 -0.010 0.000 2.105 196 R HA -0.104 4.236 4.340 0.001 0.000 0.239 196 R C 2.207 178.500 176.300 -0.012 0.000 1.135 196 R CA 1.751 57.844 56.100 -0.012 0.000 0.967 196 R CB -0.815 29.475 30.300 -0.017 0.000 0.861 196 R HN 0.646 nan 8.270 nan 0.000 0.442 197 I N 0.545 121.107 120.570 -0.012 0.000 3.456 197 I HA 0.065 4.235 4.170 0.001 0.000 0.291 197 I C 1.820 177.932 176.117 -0.008 0.000 1.307 197 I CA 1.977 63.270 61.300 -0.011 0.000 1.333 197 I CB -1.472 36.521 38.000 -0.012 0.000 1.032 197 I HN 0.408 nan 8.210 nan 0.000 0.506 198 K N -0.314 120.083 120.400 -0.006 0.000 2.589 198 K HA 0.186 4.507 4.320 0.001 0.000 0.218 198 K C 1.610 178.208 176.600 -0.004 0.000 1.468 198 K CA 0.523 56.807 56.287 -0.005 0.000 1.002 198 K CB -0.443 32.055 32.500 -0.003 0.000 1.200 198 K HN 0.833 nan 8.250 nan 0.000 0.614 199 Q N -0.543 119.254 119.800 -0.005 0.000 2.398 199 Q HA 0.235 4.575 4.340 0.001 0.000 0.204 199 Q C 1.813 177.810 176.000 -0.005 0.000 0.932 199 Q CA 1.192 56.992 55.803 -0.004 0.000 0.916 199 Q CB -0.280 28.455 28.738 -0.004 0.000 1.024 199 Q HN 0.465 nan 8.270 nan 0.000 0.504 200 I N 0.257 120.823 120.570 -0.006 0.000 3.081 200 I HA 0.011 4.181 4.170 0.001 0.000 0.274 200 I C 1.887 178.001 176.117 -0.006 0.000 1.178 200 I CA 1.221 62.518 61.300 -0.006 0.000 1.460 200 I CB -0.186 37.809 38.000 -0.008 0.000 1.137 200 I HN 0.302 nan 8.210 nan 0.000 0.443 201 E N 0.828 121.025 120.200 -0.005 0.000 2.516 201 E HA -0.076 4.274 4.350 0.001 0.000 0.199 201 E C 1.259 177.857 176.600 -0.004 0.000 1.069 201 E CA 0.749 57.146 56.400 -0.005 0.000 0.876 201 E CB -0.640 29.058 29.700 -0.004 0.000 0.843 201 E HN 0.808 nan 8.360 nan 0.000 0.530 202 E N 0.162 120.360 120.200 -0.003 0.000 2.148 202 E HA 0.487 4.838 4.350 0.001 0.000 0.308 202 E C -0.215 176.383 176.600 -0.003 0.000 1.278 202 E CA 0.168 56.566 56.400 -0.003 0.000 1.368 202 E CB -0.318 29.380 29.700 -0.003 0.000 1.229 202 E HN 0.543 nan 8.360 nan 0.000 0.494 203 A N 2.768 125.586 122.820 -0.003 0.000 2.450 203 A HA 0.546 4.866 4.320 0.001 0.000 0.255 203 A C -0.294 177.288 177.584 -0.003 0.000 1.096 203 A CA -0.176 51.859 52.037 -0.003 0.000 0.778 203 A CB -0.127 18.871 19.000 -0.003 0.000 1.031 203 A HN 0.953 nan 8.150 nan 0.000 0.494 204 L N 2.080 123.302 121.223 -0.003 0.000 1.121 204 L HA -0.035 4.306 4.340 0.001 0.000 0.649 204 L C 0.554 177.422 176.870 -0.002 0.000 1.080 204 L CA 1.278 56.117 54.840 -0.002 0.000 1.357 204 L CB -2.025 40.033 42.059 -0.002 0.000 2.227 204 L HN 1.175 nan 8.230 nan 0.000 1.052 205 R N 0.659 121.158 120.500 -0.002 0.000 2.243 205 R HA 0.340 4.680 4.340 0.001 0.000 0.168 205 R C 0.309 176.608 176.300 -0.002 0.000 0.848 205 R CA 0.527 56.626 56.100 -0.002 0.000 1.662 205 R CB 0.428 30.727 30.300 -0.002 0.000 1.566 205 R HN 0.997 nan 8.270 nan 0.000 0.460 206 Y N 0.774 121.072 120.300 -0.003 0.000 2.898 206 Y HA 0.721 5.272 4.550 0.001 0.000 0.249 206 Y C 1.302 177.200 175.900 -0.003 0.000 1.108 206 Y CA -0.260 57.838 58.100 -0.003 0.000 1.184 206 Y CB 0.016 38.474 38.460 -0.003 0.000 1.245 206 Y HN 0.446 nan 8.280 nan 0.000 0.611 207 A N 1.255 124.073 122.820 -0.003 0.000 4.905 207 A HA -0.489 3.832 4.320 0.001 0.000 0.366 207 A C 1.617 179.199 177.584 -0.003 0.000 1.613 207 A CA 3.346 55.381 52.037 -0.003 0.000 0.721 207 A CB -1.744 17.255 19.000 -0.002 0.000 1.500 207 A HN 0.800 nan 8.150 nan 0.000 0.431 208 D N -0.303 120.095 120.400 -0.003 0.000 2.097 208 D HA 0.284 4.924 4.640 0.001 0.000 0.197 208 D C 2.340 178.638 176.300 -0.004 0.000 0.984 208 D CA 2.449 56.448 54.000 -0.003 0.000 0.826 208 D CB -0.417 40.382 40.800 -0.003 0.000 0.973 208 D HN 0.891 nan 8.370 nan 0.000 0.460 209 E N 0.906 121.104 120.200 -0.004 0.000 2.204 209 E HA -0.047 4.304 4.350 0.001 0.000 0.195 209 E C 2.034 178.631 176.600 -0.005 0.000 0.990 209 E CA 1.356 57.753 56.400 -0.004 0.000 0.821 209 E CB -0.996 28.701 29.700 -0.004 0.000 0.750 209 E HN 0.360 nan 8.360 nan 0.000 0.477 210 A N 0.567 123.384 122.820 -0.005 0.000 1.969 210 A HA 0.133 4.453 4.320 0.001 0.000 0.218 210 A C 2.637 180.218 177.584 -0.006 0.000 1.169 210 A CA 2.630 54.663 52.037 -0.005 0.000 0.635 210 A CB -0.650 18.348 19.000 -0.005 0.000 0.810 210 A HN 0.701 nan 8.150 nan 0.000 0.445 211 K N -0.867 119.529 120.400 -0.005 0.000 2.365 211 K HA 0.292 4.612 4.320 0.001 0.000 0.199 211 K C 1.913 178.510 176.600 -0.006 0.000 1.045 211 K CA 1.517 57.801 56.287 -0.005 0.000 0.962 211 K CB -1.544 30.953 32.500 -0.004 0.000 0.759 211 K HN 1.066 nan 8.250 nan 0.000 0.469 212 I N -0.057 120.509 120.570 -0.006 0.000 2.852 212 I HA -0.006 4.165 4.170 0.001 0.000 0.264 212 I C 2.582 178.694 176.117 -0.008 0.000 1.179 212 I CA 1.865 63.161 61.300 -0.007 0.000 1.480 212 I CB -1.085 36.911 38.000 -0.006 0.000 1.111 212 I HN 0.417 nan 8.210 nan 0.000 0.441 213 T N 0.694 115.243 114.554 -0.009 0.000 2.652 213 T HA 0.018 4.368 4.350 0.001 0.000 0.267 213 T C 1.545 176.238 174.700 -0.012 0.000 1.039 213 T CA 1.953 64.047 62.100 -0.010 0.000 1.153 213 T CB -0.516 68.347 68.868 -0.009 0.000 0.863 213 T HN 1.032 nan 8.240 nan 0.000 0.428 248 L N 1.251 122.421 121.223 -0.089 0.000 2.667 248 L HA 0.078 4.419 4.340 0.001 0.000 0.278 248 L C -0.004 176.748 176.870 -0.196 0.000 1.217 248 L CA 0.635 55.352 54.840 -0.206 0.000 0.935 248 L CB 0.268 42.134 42.059 -0.321 0.000 1.193 248 L HN -0.195 nan 8.230 nan 0.000 0.493 249 V N 4.983 124.754 119.914 -0.238 0.000 2.555 249 V HA 0.460 4.580 4.120 0.001 0.000 0.302 249 V C -0.115 175.831 176.094 -0.246 0.000 1.038 249 V CA -0.544 61.689 62.300 -0.111 0.000 0.887 249 V CB 1.819 33.624 31.823 -0.031 0.000 0.991 249 V HN 0.362 nan 8.190 nan 0.000 0.434 250 F N 0.924 120.873 119.950 -0.003 0.000 2.518 250 F HA 0.702 5.229 4.527 0.001 0.000 0.338 250 F C 1.130 176.928 175.800 -0.003 0.000 1.065 250 F CA -0.228 57.770 58.000 -0.003 0.000 1.012 250 F CB 0.897 39.895 39.000 -0.003 0.000 1.297 250 F HN 0.605 nan 8.300 nan 0.000 0.489 251 S N 1.437 117.276 115.700 0.230 0.000 2.563 251 S HA 0.146 4.616 4.470 0.001 0.000 0.284 251 S C -1.539 173.119 174.600 0.097 0.000 1.331 251 S CA -1.081 57.192 58.200 0.121 0.000 1.047 251 S CB -0.589 62.672 63.200 0.101 0.000 0.859 251 S HN 0.425 nan 8.310 nan 0.000 0.514 252 P HA 0.134 nan 4.420 nan 0.000 0.242 252 P C 0.961 178.276 177.300 0.026 0.000 1.197 252 P CA 0.848 63.972 63.100 0.041 0.000 0.765 252 P CB 0.037 31.754 31.700 0.029 0.000 0.936 253 A N -0.459 122.379 122.820 0.030 0.000 1.872 253 A HA -0.071 4.250 4.320 0.001 0.000 0.214 253 A C 2.553 180.137 177.584 0.000 0.000 1.187 253 A CA 1.654 53.700 52.037 0.016 0.000 0.614 253 A CB -1.925 17.088 19.000 0.022 0.000 0.826 253 A HN 0.262 nan 8.150 nan 0.000 0.442 254 Y N -2.581 117.721 120.300 0.003 0.000 2.395 254 Y HA 0.130 4.680 4.550 0.001 0.000 0.293 254 Y C 2.716 178.576 175.900 -0.068 0.000 1.123 254 Y CA 1.571 59.639 58.100 -0.054 0.000 1.227 254 Y CB -1.593 36.808 38.460 -0.098 0.000 1.012 254 Y HN 0.689 nan 8.280 nan 0.000 0.552 255 Y N -0.592 119.697 120.300 -0.018 0.000 2.314 255 Y HA 0.073 4.624 4.550 0.001 0.000 0.293 255 Y C 2.408 178.296 175.900 -0.021 0.000 1.129 255 Y CA 2.549 60.641 58.100 -0.013 0.000 1.201 255 Y CB -1.455 37.019 38.460 0.024 0.000 0.999 255 Y HN 0.589 nan 8.280 nan 0.000 0.541 256 Q N -0.229 119.561 119.800 -0.016 0.000 2.016 256 Q HA -0.205 4.135 4.340 0.001 0.000 0.200 256 Q C 2.180 178.160 176.000 -0.032 0.000 0.978 256 Q CA 2.346 58.138 55.803 -0.019 0.000 0.833 256 Q CB -1.885 26.847 28.738 -0.011 0.000 0.895 256 Q HN 0.722 nan 8.270 nan 0.000 0.427 257 T N 0.773 115.302 114.554 -0.041 0.000 2.699 257 T HA -0.140 4.211 4.350 0.001 0.000 0.268 257 T C 2.380 177.042 174.700 -0.063 0.000 1.036 257 T CA 2.791 64.859 62.100 -0.054 0.000 1.147 257 T CB -0.543 68.288 68.868 -0.061 0.000 0.862 257 T HN 0.795 nan 8.240 nan 0.000 0.446 258 K N 1.480 121.838 120.400 -0.070 0.000 2.155 258 K HA 0.025 4.346 4.320 0.001 0.000 0.203 258 K C 2.103 178.671 176.600 -0.052 0.000 1.052 258 K CA 1.407 57.652 56.287 -0.071 0.000 0.948 258 K CB -0.769 31.680 32.500 -0.086 0.000 0.728 258 K HN 0.525 nan 8.250 nan 0.000 0.448 259 Q N 0.832 120.607 119.800 -0.042 0.000 2.137 259 Q HA -0.132 4.208 4.340 0.001 0.000 0.198 259 Q C 2.258 178.236 176.000 -0.036 0.000 0.960 259 Q CA 2.443 58.227 55.803 -0.033 0.000 0.847 259 Q CB -0.370 28.354 28.738 -0.023 0.000 0.915 259 Q HN 0.683 nan 8.270 nan 0.000 0.448 260 T N -0.636 113.893 114.554 -0.042 0.000 2.857 260 T HA -0.120 4.230 4.350 0.001 0.000 0.266 260 T C 1.918 176.582 174.700 -0.059 0.000 1.048 260 T CA 0.962 63.033 62.100 -0.048 0.000 1.139 260 T CB -0.430 68.406 68.868 -0.052 0.000 0.874 260 T HN 0.208 nan 8.240 nan 0.000 0.455 261 L N 1.599 122.784 121.223 -0.063 0.000 2.353 261 L HA 0.239 4.579 4.340 0.001 0.000 0.220 261 L C 2.805 179.642 176.870 -0.055 0.000 1.133 261 L CA 1.558 56.359 54.840 -0.066 0.000 0.798 261 L CB -1.079 40.940 42.059 -0.068 0.000 0.922 261 L HN 0.444 nan 8.230 nan 0.000 0.445 262 L N -2.046 119.149 121.223 -0.046 0.000 2.044 262 L HA -0.122 4.218 4.340 0.001 0.000 0.205 262 L C 2.307 179.155 176.870 -0.037 0.000 1.075 262 L CA 2.181 56.999 54.840 -0.037 0.000 0.747 262 L CB -1.703 40.337 42.059 -0.031 0.000 0.903 262 L HN 0.366 nan 8.230 nan 0.000 0.435 263 D N 0.568 120.945 120.400 -0.039 0.000 2.117 263 D HA -0.115 4.525 4.640 0.001 0.000 0.197 263 D C 2.335 178.607 176.300 -0.047 0.000 0.987 263 D CA 2.203 56.181 54.000 -0.038 0.000 0.829 263 D CB -0.618 40.160 40.800 -0.036 0.000 0.961 263 D HN 0.574 nan 8.370 nan 0.000 0.460 264 I N 1.227 121.760 120.570 -0.061 0.000 2.252 264 I HA -0.112 4.058 4.170 0.001 0.000 0.245 264 I C 2.593 178.673 176.117 -0.062 0.000 1.102 264 I CA 2.576 63.830 61.300 -0.077 0.000 1.385 264 I CB -1.779 36.158 38.000 -0.106 0.000 1.064 264 I HN 0.282 nan 8.210 nan 0.000 0.414 265 K N 0.862 121.231 120.400 -0.052 0.000 2.366 265 K HA 0.172 4.492 4.320 0.001 0.000 0.198 265 K C 1.328 177.909 176.600 -0.031 0.000 1.044 265 K CA 1.245 57.508 56.287 -0.040 0.000 0.973 265 K CB -1.885 30.592 32.500 -0.037 0.000 0.767 265 K HN 1.272 nan 8.250 nan 0.000 0.475 266 N N 0.122 118.803 118.700 -0.031 0.000 2.761 266 N HA 0.532 5.272 4.740 0.001 0.000 0.317 266 N C -0.140 175.356 175.510 -0.023 0.000 1.546 266 N CA 0.323 53.359 53.050 -0.023 0.000 1.015 266 N CB -0.153 38.322 38.487 -0.020 0.000 1.343 266 N HN 0.716 nan 8.380 nan 0.000 0.504 267 L N -0.416 120.791 121.223 -0.027 0.000 2.280 267 L HA 0.996 5.336 4.340 0.001 0.000 0.287 267 L C 0.571 177.431 176.870 -0.017 0.000 1.023 267 L CA -1.196 53.628 54.840 -0.028 0.000 0.819 267 L CB -0.173 41.860 42.059 -0.044 0.000 1.212 267 L HN 0.723 nan 8.230 nan 0.000 0.420 268 K N 2.967 123.362 120.400 -0.008 0.000 2.253 268 K HA 0.683 5.004 4.320 0.001 0.000 0.277 268 K C -0.386 176.223 176.600 0.015 0.000 1.053 268 K CA -0.177 56.112 56.287 0.004 0.000 0.892 268 K CB 1.080 33.584 32.500 0.007 0.000 1.102 268 K HN 1.316 nan 8.250 nan 0.000 0.469 269 V N 3.412 123.339 119.914 0.022 0.000 2.284 269 V HA 0.194 4.314 4.120 0.001 0.000 0.260 269 V C 0.335 176.465 176.094 0.060 0.000 1.084 269 V CA -0.715 61.612 62.300 0.046 0.000 0.894 269 V CB 0.284 32.137 31.823 0.050 0.000 1.119 269 V HN 0.837 nan 8.190 nan 0.000 0.484 270 T N 4.077 118.672 114.554 0.067 0.000 2.738 270 T HA 0.279 4.629 4.350 0.001 0.000 0.293 270 T C 1.407 176.160 174.700 0.087 0.000 0.913 270 T CA 0.428 62.569 62.100 0.067 0.000 1.103 270 T CB 1.413 70.319 68.868 0.063 0.000 0.880 270 T HN 0.788 nan 8.240 nan 0.000 0.526 271 A N 2.813 125.675 122.820 0.070 0.000 2.067 271 A HA 0.091 4.411 4.320 0.001 0.000 0.219 271 A C 2.108 179.726 177.584 0.057 0.000 1.158 271 A CA 1.436 53.510 52.037 0.062 0.000 0.661 271 A CB -0.762 18.261 19.000 0.038 0.000 0.801 271 A HN 0.886 nan 8.150 nan 0.000 0.452 272 D N -1.836 118.607 120.400 0.072 0.000 2.349 272 D HA 0.304 4.945 4.640 0.001 0.000 0.224 272 D C 1.563 177.951 176.300 0.147 0.000 1.029 272 D CA 1.575 55.633 54.000 0.098 0.000 0.879 272 D CB -0.821 40.027 40.800 0.080 0.000 0.906 272 D HN 0.606 nan 8.370 nan 0.000 0.528 273 T N -0.807 113.832 114.554 0.141 0.000 3.033 273 T HA 0.387 4.737 4.350 0.001 0.000 0.248 273 T C 1.425 176.259 174.700 0.223 0.000 1.040 273 T CA 0.315 62.511 62.100 0.161 0.000 1.133 273 T CB -0.084 68.859 68.868 0.124 0.000 0.895 273 T HN 0.208 nan 8.240 nan 0.000 0.465 274 V N 3.527 123.559 119.914 0.197 0.000 2.425 274 V HA 0.164 4.284 4.120 0.001 0.000 0.276 274 V C -0.289 175.861 176.094 0.093 0.000 1.017 274 V CA -0.306 62.111 62.300 0.194 0.000 1.062 274 V CB -0.491 31.411 31.823 0.131 0.000 0.997 274 V HN 0.533 nan 8.190 nan 0.000 0.476 275 H N 3.407 122.545 119.070 0.112 0.000 2.505 275 H HA 0.312 4.869 4.556 0.001 0.000 0.338 275 H C 0.261 175.652 175.328 0.105 0.000 1.057 275 H CA -0.438 55.631 56.048 0.035 0.000 1.202 275 H CB 2.536 32.258 29.762 -0.067 0.000 1.466 275 H HN 0.403 nan 8.280 nan 0.000 0.499 276 V N 5.528 125.486 119.914 0.073 0.000 3.647 276 V HA 0.038 4.159 4.120 0.001 0.000 0.279 276 V C -0.805 175.382 176.094 0.155 0.000 1.314 276 V CA 0.414 62.811 62.300 0.161 0.000 1.125 276 V CB -0.469 31.362 31.823 0.013 0.000 0.907 276 V HN 0.671 nan 8.190 nan 0.000 0.434 277 Y N -1.801 118.447 120.300 -0.087 0.000 2.689 277 Y HA 0.734 5.285 4.550 0.001 0.000 0.333 277 Y C -0.928 174.840 175.900 -0.220 0.000 1.208 277 Y CA -1.793 56.111 58.100 -0.326 0.000 1.055 277 Y CB 0.968 38.887 38.460 -0.901 0.000 1.304 277 Y HN -0.163 nan 8.280 nan 0.000 0.455 278 R N 1.692 122.052 120.500 -0.232 0.000 2.673 278 R HA 0.405 4.745 4.340 0.001 0.000 0.281 278 R C -2.002 174.282 176.300 -0.027 0.000 0.991 278 R CA -0.796 55.160 56.100 -0.240 0.000 0.896 278 R CB 1.615 31.833 30.300 -0.136 0.000 1.201 278 R HN 0.941 nan 8.270 nan 0.000 0.457 279 Y N 1.341 121.689 120.300 0.080 0.000 2.397 279 Y HA 0.169 4.719 4.550 0.001 0.000 0.335 279 Y C 0.782 176.702 175.900 0.033 0.000 1.213 279 Y CA 0.221 58.382 58.100 0.103 0.000 1.391 279 Y CB 1.157 39.679 38.460 0.104 0.000 1.293 279 Y HN 0.188 nan 8.280 nan 0.000 0.557 283 P HA -0.035 nan 4.420 nan 0.000 0.264 283 P C -0.469 176.858 177.300 0.044 0.000 1.183 283 P CA 0.101 63.251 63.100 0.082 0.000 0.763 283 P CB 0.545 32.311 31.700 0.111 0.000 0.807 284 T N 2.446 117.040 114.554 0.066 0.000 2.899 284 T HA 0.281 4.631 4.350 0.001 0.000 0.295 284 T C -0.361 174.367 174.700 0.046 0.000 1.033 284 T CA -0.322 61.809 62.100 0.052 0.000 1.084 284 T CB 0.004 68.911 68.868 0.065 0.000 0.979 284 T HN 0.152 nan 8.240 nan 0.000 0.532 285 L N 7.608 128.848 121.223 0.028 0.000 2.272 285 L HA 0.483 4.823 4.340 0.001 0.000 0.284 285 L C -2.153 174.739 176.870 0.036 0.000 1.045 285 L CA -2.308 52.538 54.840 0.009 0.000 0.842 285 L CB 0.794 42.844 42.059 -0.015 0.000 1.224 285 L HN 0.417 nan 8.230 nan 0.000 0.430 286 P HA 0.038 nan 4.420 nan 0.000 0.265 286 P C 0.891 178.306 177.300 0.193 0.000 1.222 286 P CA -0.029 63.166 63.100 0.158 0.000 0.767 286 P CB 1.252 33.116 31.700 0.274 0.000 0.801 287 V N 4.617 124.624 119.914 0.155 0.000 2.221 287 V HA -0.174 3.946 4.120 0.001 0.000 0.242 287 V C 1.875 178.103 176.094 0.222 0.000 1.041 287 V CA 1.589 63.978 62.300 0.149 0.000 0.995 287 V CB -0.709 31.168 31.823 0.089 0.000 0.635 287 V HN 0.542 nan 8.190 nan 0.000 0.448 288 R N -0.254 120.343 120.500 0.162 0.000 3.141 288 R HA 0.369 4.709 4.340 0.001 0.000 0.244 288 R C 0.512 176.863 176.300 0.084 0.000 1.161 288 R CA -0.121 56.039 56.100 0.101 0.000 1.091 288 R CB 0.076 30.399 30.300 0.039 0.000 0.957 288 R HN 0.340 nan 8.270 nan 0.000 0.512 289 R N 0.750 121.173 120.500 -0.129 0.000 2.566 289 R HA 0.105 4.445 4.340 0.001 0.000 0.271 289 R C -1.685 174.453 176.300 -0.271 0.000 1.071 289 R CA -0.714 55.127 56.100 -0.431 0.000 0.915 289 R CB 1.327 31.101 30.300 -0.878 0.000 1.228 289 R HN 0.801 nan 8.270 nan 0.000 0.449 290 D N 1.972 122.237 120.400 -0.226 0.000 2.329 290 D HA 0.311 4.952 4.640 0.001 0.000 0.246 290 D C -0.742 175.460 176.300 -0.163 0.000 1.111 290 D CA -0.341 53.576 54.000 -0.139 0.000 0.941 290 D CB 1.868 42.626 40.800 -0.071 0.000 1.169 290 D HN 0.340 nan 8.370 nan 0.000 0.441 291 S N -0.001 115.633 115.700 -0.110 0.000 2.558 291 S HA 0.454 4.925 4.470 0.001 0.000 0.277 291 S C -2.645 171.916 174.600 -0.064 0.000 1.143 291 S CA -0.904 57.238 58.200 -0.096 0.000 0.865 291 S CB 0.952 64.089 63.200 -0.106 0.000 1.102 291 S HN 0.571 nan 8.310 nan 0.000 0.454 292 P HA 0.000 nan 4.420 nan 0.000 0.216 292 P CA 0.000 63.077 63.100 -0.039 0.000 0.800 292 P CB 0.000 31.680 31.700 -0.034 0.000 0.726