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 3bij_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKGIALALGL NAVDPKHYGG WAGKLNACEA DAEDXAAIAA ERGFAVTTLX DATA SEQUENCE TKAATRAKVI DAIGKAAKAL GKGDIFXLSY SGHGGQVPDT SNDEPDGVDE DATA SEQUENCE TWCLFDGELI DDELYALLGK FAAGVRVLVF SDSCHSGTVV KXAYYNGXXX DATA SEQUENCE XXXXXXXXXX IRYRAXPQSV AXRTYRANRE FYDTIQQKTK KVDLADVKAS DATA SEQUENCE ILLISGCQDN QLSQDGAFNG AFTGQLLRVW KNGLYKGSYR SFHKAIVRRX DATA SEQUENCE PPDQTPNFFT AGTPDPAFLK QRPFTVLE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.285 177.300 -0.025 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 K N 0.332 120.719 120.400 -0.021 0.000 2.307 3 K HA 0.946 5.266 4.320 0.001 0.000 0.239 3 K C -0.427 176.125 176.600 -0.080 0.000 1.083 3 K CA -1.118 55.142 56.287 -0.045 0.000 0.913 3 K CB 1.572 34.072 32.500 -0.001 0.000 1.322 3 K HN 0.457 nan 8.250 nan 0.000 0.514 4 G N 0.335 109.074 108.800 -0.101 0.000 2.766 4 G HA2 0.554 4.514 3.960 0.001 0.000 0.297 4 G HA3 0.554 4.514 3.960 0.001 0.000 0.297 4 G C -1.486 173.591 174.900 0.294 0.000 1.431 4 G CA -0.828 44.217 45.100 -0.092 0.000 1.042 4 G HN 0.459 nan 8.290 nan 0.000 0.542 5 I N 1.320 122.251 120.570 0.602 0.000 2.436 5 I HA 0.647 4.818 4.170 0.001 0.000 0.289 5 I C 0.247 176.674 176.117 0.518 0.000 1.010 5 I CA -0.878 60.770 61.300 0.580 0.000 1.098 5 I CB 2.181 40.488 38.000 0.513 0.000 1.266 5 I HN 0.653 nan 8.210 nan 0.000 0.434 6 A N 7.201 130.179 122.820 0.264 0.000 2.355 6 A HA 0.833 5.153 4.320 0.001 0.000 0.324 6 A C -1.224 176.361 177.584 0.001 0.000 1.117 6 A CA -0.552 51.403 52.037 -0.138 0.000 0.785 6 A CB 1.719 20.457 19.000 -0.438 0.000 1.254 6 A HN 0.725 nan 8.150 nan 0.000 0.453 7 L N 2.279 123.458 121.223 -0.073 0.000 2.377 7 L HA 0.632 4.972 4.340 0.001 0.000 0.270 7 L C -0.094 176.787 176.870 0.020 0.000 0.991 7 L CA -0.494 54.388 54.840 0.070 0.000 0.851 7 L CB 1.256 43.460 42.059 0.242 0.000 1.218 7 L HN 0.866 nan 8.230 nan 0.000 0.420 8 A N 6.613 129.436 122.820 0.005 0.000 2.252 8 A HA 0.703 5.023 4.320 0.001 0.000 0.309 8 A C -0.838 176.750 177.584 0.007 0.000 1.285 8 A CA -0.403 51.622 52.037 -0.021 0.000 0.900 8 A CB 0.510 19.469 19.000 -0.068 0.000 1.157 8 A HN 0.700 nan 8.150 nan 0.000 0.536 9 L N 2.558 123.788 121.223 0.013 0.000 2.322 9 L HA 0.772 5.112 4.340 0.001 0.000 0.281 9 L C 0.469 177.258 176.870 -0.136 0.000 1.014 9 L CA -0.522 54.326 54.840 0.014 0.000 0.815 9 L CB 2.303 44.460 42.059 0.164 0.000 1.247 9 L HN 0.788 nan 8.230 nan 0.000 0.421 10 G N 3.459 112.179 108.800 -0.134 0.000 2.733 10 G HA2 0.661 4.621 3.960 0.001 0.000 0.289 10 G HA3 0.661 4.621 3.960 0.001 0.000 0.289 10 G C -1.510 173.296 174.900 -0.156 0.000 1.473 10 G CA -0.305 44.668 45.100 -0.212 0.000 1.123 10 G HN 0.306 nan 8.290 nan 0.000 0.544 11 L N 2.239 123.338 121.223 -0.207 0.000 2.427 11 L HA 0.324 4.664 4.340 0.001 0.000 0.264 11 L C 0.026 176.818 176.870 -0.130 0.000 0.989 11 L CA -0.869 53.915 54.840 -0.093 0.000 0.865 11 L CB 1.752 43.812 42.059 0.002 0.000 1.209 11 L HN 0.591 nan 8.230 nan 0.000 0.430 12 N N 1.398 120.035 118.700 -0.104 0.000 2.320 12 N HA 0.623 5.364 4.740 0.001 0.000 0.237 12 N C -0.245 175.204 175.510 -0.101 0.000 1.129 12 N CA -0.106 52.866 53.050 -0.130 0.000 0.854 12 N CB 1.041 39.449 38.487 -0.132 0.000 1.083 12 N HN 0.511 nan 8.380 nan 0.000 0.504 13 A N -0.942 121.840 122.820 -0.063 0.000 2.581 13 A HA 0.610 4.930 4.320 0.001 0.000 0.294 13 A C -1.218 176.350 177.584 -0.027 0.000 1.035 13 A CA -0.445 51.542 52.037 -0.083 0.000 0.684 13 A CB 0.425 19.424 19.000 -0.001 0.000 1.282 13 A HN 0.484 nan 8.150 nan 0.000 0.417 14 V N -1.638 118.106 119.914 -0.284 0.000 3.167 14 V HA 0.842 4.963 4.120 0.001 0.000 0.310 14 V C -0.655 174.927 176.094 -0.854 0.000 1.207 14 V CA -0.729 61.247 62.300 -0.540 0.000 1.059 14 V CB 1.874 33.393 31.823 -0.506 0.000 1.079 14 V HN 0.935 nan 8.190 nan 0.000 0.446 15 D N 2.872 122.554 120.400 -1.197 0.000 2.344 15 D HA 0.347 4.988 4.640 0.001 0.000 0.253 15 D C -1.208 175.039 176.300 -0.087 0.000 1.255 15 D CA -1.977 51.596 54.000 -0.711 0.000 0.894 15 D CB 1.574 42.023 40.800 -0.584 0.000 1.067 15 D HN 0.482 nan 8.370 nan 0.000 0.492 16 P HA -0.151 nan 4.420 nan 0.000 0.222 16 P C 0.699 178.053 177.300 0.091 0.000 1.147 16 P CA 0.813 63.953 63.100 0.067 0.000 0.790 16 P CB 0.341 32.051 31.700 0.016 0.000 0.780 17 K N -1.354 119.075 120.400 0.048 0.000 2.442 17 K HA -0.138 4.183 4.320 0.001 0.000 0.198 17 K C 2.201 178.822 176.600 0.036 0.000 1.042 17 K CA 0.802 57.112 56.287 0.038 0.000 0.958 17 K CB -0.420 32.099 32.500 0.033 0.000 0.766 17 K HN 0.363 nan 8.250 nan 0.000 0.474 18 H N -1.362 117.676 119.070 -0.054 0.000 2.800 18 H HA 0.077 4.633 4.556 0.000 0.000 0.257 18 H C 0.060 175.295 175.328 -0.154 0.000 0.967 18 H CA 0.317 56.264 56.048 -0.169 0.000 1.192 18 H CB 0.555 30.133 29.762 -0.307 0.000 1.441 18 H HN 0.101 nan 8.280 nan 0.000 0.461 19 Y N 1.459 121.838 120.300 0.133 0.000 2.873 19 Y HA 0.262 4.812 4.550 0.000 0.000 0.375 19 Y C 1.404 177.373 175.900 0.115 0.000 1.070 19 Y CA 0.417 58.622 58.100 0.176 0.000 1.644 19 Y CB 0.016 38.692 38.460 0.360 0.000 1.495 19 Y HN 0.413 nan 8.280 nan 0.000 0.494 20 G N 0.395 109.256 108.800 0.101 0.000 2.379 20 G HA2 -0.143 3.818 3.960 0.001 0.000 0.297 20 G HA3 -0.143 3.818 3.960 0.001 0.000 0.297 20 G C 1.198 176.170 174.900 0.120 0.000 1.004 20 G CA 0.603 45.747 45.100 0.073 0.000 0.921 20 G HN 1.200 nan 8.290 nan 0.000 0.511 21 G N -2.642 106.243 108.800 0.142 0.000 2.176 21 G HA2 -0.246 3.715 3.960 0.001 0.000 0.253 21 G HA3 -0.246 3.715 3.960 0.001 0.000 0.253 21 G C 0.384 175.403 174.900 0.198 0.000 0.979 21 G CA 0.671 45.850 45.100 0.131 0.000 0.641 21 G HN 1.726 nan 8.290 nan 0.000 0.530 22 W N 1.209 122.528 121.300 0.032 0.000 2.351 22 W HA 0.697 5.358 4.660 0.002 0.000 0.311 22 W C 0.785 177.272 176.519 -0.053 0.000 1.168 22 W CA -0.222 57.113 57.345 -0.016 0.000 1.200 22 W CB 1.277 30.719 29.460 -0.030 0.000 1.221 22 W HN 0.404 nan 8.180 nan 0.000 0.519 23 A N 4.583 127.107 122.820 -0.494 0.000 2.195 23 A HA 0.341 4.662 4.320 0.001 0.000 0.210 23 A C 1.587 178.585 177.584 -0.976 0.000 1.165 23 A CA 0.480 52.186 52.037 -0.551 0.000 0.806 23 A CB -0.833 17.984 19.000 -0.304 0.000 0.847 23 A HN 1.610 nan 8.150 nan 0.000 0.482 24 G N 0.773 108.362 108.800 -2.017 0.000 2.356 24 G HA2 -0.281 3.679 3.960 0.001 0.000 0.296 24 G HA3 -0.281 3.679 3.960 0.001 0.000 0.296 24 G C 0.049 174.584 174.900 -0.609 0.000 1.022 24 G CA 0.491 44.371 45.100 -2.033 0.000 0.961 24 G HN 0.455 nan 8.290 nan 0.000 0.510 25 K N -0.631 119.511 120.400 -0.430 0.000 2.448 25 K HA 0.464 4.785 4.320 0.001 0.000 0.278 25 K C 0.710 177.250 176.600 -0.100 0.000 1.009 25 K CA 0.407 56.574 56.287 -0.200 0.000 0.995 25 K CB 0.806 33.211 32.500 -0.157 0.000 0.917 25 K HN 0.421 nan 8.250 nan 0.000 0.481 26 L N 1.769 122.917 121.223 -0.126 0.000 2.479 26 L HA 0.269 4.609 4.340 0.001 0.000 0.255 26 L C -0.523 176.256 176.870 -0.152 0.000 1.026 26 L CA -0.968 53.782 54.840 -0.150 0.000 0.842 26 L CB 2.072 43.992 42.059 -0.230 0.000 1.444 26 L HN 0.648 nan 8.230 nan 0.000 0.409 27 N N 0.014 118.612 118.700 -0.169 0.000 2.664 27 N HA 0.589 5.329 4.740 0.001 0.000 0.287 27 N C -0.486 174.904 175.510 -0.199 0.000 1.869 27 N CA -0.043 52.902 53.050 -0.174 0.000 0.832 27 N CB 1.654 40.034 38.487 -0.179 0.000 1.293 27 N HN 0.637 nan 8.380 nan 0.000 0.498 28 A N -1.385 121.330 122.820 -0.176 0.000 2.487 28 A HA 0.162 4.482 4.320 0.001 0.000 0.192 28 A C 1.278 178.772 177.584 -0.149 0.000 1.709 28 A CA -0.049 51.895 52.037 -0.155 0.000 1.105 28 A CB -0.651 18.252 19.000 -0.163 0.000 1.081 28 A HN 0.387 nan 8.150 nan 0.000 0.445 29 C N 0.325 119.519 119.300 -0.177 0.000 2.466 29 C HA -0.016 4.445 4.460 0.001 0.000 0.278 29 C C 2.387 177.273 174.990 -0.173 0.000 1.288 29 C CA 1.526 60.419 59.018 -0.208 0.000 1.722 29 C CB -0.907 26.675 27.740 -0.264 0.000 2.017 29 C HN 0.713 nan 8.230 nan 0.000 0.488 30 E N 1.035 121.153 120.200 -0.136 0.000 2.106 30 E HA -0.126 4.224 4.350 0.001 0.000 0.192 30 E C 2.341 178.885 176.600 -0.093 0.000 0.984 30 E CA 1.186 57.522 56.400 -0.106 0.000 0.806 30 E CB -0.185 29.465 29.700 -0.083 0.000 0.750 30 E HN 0.664 nan 8.360 nan 0.000 0.458 31 A N 1.700 124.469 122.820 -0.084 0.000 1.877 31 A HA -0.226 4.094 4.320 0.001 0.000 0.216 31 A C 1.711 179.244 177.584 -0.086 0.000 1.186 31 A CA 1.734 53.734 52.037 -0.062 0.000 0.620 31 A CB -0.401 18.583 19.000 -0.027 0.000 0.822 31 A HN 0.093 nan 8.150 nan 0.000 0.443 32 D N 0.173 120.506 120.400 -0.112 0.000 2.116 32 D HA -0.116 4.525 4.640 0.001 0.000 0.193 32 D C 2.238 178.448 176.300 -0.149 0.000 0.998 32 D CA 1.709 55.626 54.000 -0.139 0.000 0.836 32 D CB -0.477 40.228 40.800 -0.158 0.000 0.951 32 D HN 0.425 nan 8.370 nan 0.000 0.449 33 A N 0.955 123.691 122.820 -0.140 0.000 1.877 33 A HA -0.213 4.107 4.320 0.001 0.000 0.216 33 A C 2.090 179.606 177.584 -0.114 0.000 1.186 33 A CA 1.624 53.585 52.037 -0.127 0.000 0.620 33 A CB -0.569 18.364 19.000 -0.111 0.000 0.822 33 A HN 0.229 nan 8.150 nan 0.000 0.443 34 E N 0.314 120.456 120.200 -0.096 0.000 2.058 34 E HA -0.136 4.215 4.350 0.001 0.000 0.194 34 E C 0.188 176.728 176.600 -0.099 0.000 0.997 34 E CA 0.849 57.200 56.400 -0.081 0.000 0.801 34 E CB -0.242 29.422 29.700 -0.061 0.000 0.746 34 E HN 0.564 nan 8.360 nan 0.000 0.450 38 A N 0.735 123.479 122.820 -0.126 0.000 1.877 38 A HA 0.030 4.351 4.320 0.001 0.000 0.216 38 A C 1.952 179.472 177.584 -0.106 0.000 1.186 38 A CA 1.766 53.751 52.037 -0.087 0.000 0.620 38 A CB -0.713 18.247 19.000 -0.068 0.000 0.822 38 A HN 0.588 nan 8.150 nan 0.000 0.443 39 I N -0.321 120.116 120.570 -0.223 0.000 2.179 39 I HA -0.283 3.887 4.170 0.001 0.000 0.242 39 I C 3.003 178.944 176.117 -0.293 0.000 1.088 39 I CA 1.069 62.171 61.300 -0.330 0.000 1.357 39 I CB -0.399 37.099 38.000 -0.838 0.000 1.051 39 I HN 0.372 nan 8.210 nan 0.000 0.409 40 A N 0.790 123.417 122.820 -0.322 0.000 1.908 40 A HA -0.201 4.120 4.320 0.001 0.000 0.218 40 A C 2.536 180.220 177.584 0.167 0.000 1.181 40 A CA 1.986 53.958 52.037 -0.109 0.000 0.627 40 A CB -0.822 17.986 19.000 -0.320 0.000 0.818 40 A HN 0.452 nan 8.150 nan 0.000 0.445 41 A N -0.658 122.199 122.820 0.061 0.000 1.902 41 A HA -0.170 4.151 4.320 0.001 0.000 0.217 41 A C 2.048 179.687 177.584 0.093 0.000 1.181 41 A CA 1.758 53.850 52.037 0.092 0.000 0.623 41 A CB -0.446 18.579 19.000 0.042 0.000 0.818 41 A HN 0.501 nan 8.150 nan 0.000 0.443 42 E N -0.136 120.106 120.200 0.070 0.000 2.338 42 E HA -0.133 4.217 4.350 0.001 0.000 0.197 42 E C 1.398 178.071 176.600 0.120 0.000 1.007 42 E CA 0.476 56.926 56.400 0.084 0.000 0.849 42 E CB -0.116 29.637 29.700 0.087 0.000 0.774 42 E HN 0.386 nan 8.360 nan 0.000 0.506 43 R N -0.809 119.788 120.500 0.160 0.000 2.317 43 R HA 0.094 4.434 4.340 0.001 0.000 0.208 43 R C 1.006 177.361 176.300 0.092 0.000 0.914 43 R CA 0.697 56.913 56.100 0.193 0.000 1.060 43 R CB 0.424 30.919 30.300 0.324 0.000 1.015 43 R HN 0.251 nan 8.270 nan 0.000 0.498 44 G N 0.995 109.842 108.800 0.079 0.000 2.141 44 G HA2 -0.239 3.721 3.960 0.001 0.000 0.195 44 G HA3 -0.239 3.721 3.960 0.001 0.000 0.195 44 G C -0.300 174.553 174.900 -0.078 0.000 1.012 44 G CA -0.517 44.577 45.100 -0.010 0.000 0.696 44 G HN 0.165 nan 8.290 nan 0.000 0.508 45 F N 0.969 120.951 119.950 0.054 0.000 2.399 45 F HA 0.667 5.195 4.527 0.001 0.000 0.334 45 F C 0.852 176.686 175.800 0.057 0.000 1.097 45 F CA -0.125 57.913 58.000 0.063 0.000 1.076 45 F CB 1.889 40.919 39.000 0.049 0.000 1.162 45 F HN 0.289 nan 8.300 nan 0.000 0.495 46 A N 4.095 127.093 122.820 0.297 0.000 2.666 46 A HA 0.478 4.799 4.320 0.001 0.000 0.312 46 A C -0.517 177.195 177.584 0.212 0.000 1.471 46 A CA -0.419 51.737 52.037 0.198 0.000 1.134 46 A CB -0.285 18.815 19.000 0.166 0.000 1.129 46 A HN 0.592 nan 8.150 nan 0.000 0.539 47 V N 3.238 123.247 119.914 0.158 0.000 2.607 47 V HA 0.644 4.764 4.120 0.001 0.000 0.289 47 V C 0.052 176.195 176.094 0.082 0.000 1.053 47 V CA 0.292 62.653 62.300 0.102 0.000 0.996 47 V CB 1.675 33.526 31.823 0.046 0.000 0.995 47 V HN 0.773 nan 8.190 nan 0.000 0.476 48 T N 4.770 119.370 114.554 0.077 0.000 2.881 48 T HA 0.430 4.781 4.350 0.001 0.000 0.291 48 T C -0.485 174.246 174.700 0.052 0.000 0.990 48 T CA -0.310 61.834 62.100 0.073 0.000 0.976 48 T CB 1.274 70.206 68.868 0.107 0.000 0.970 48 T HN 0.802 nan 8.240 nan 0.000 0.438 49 T N 4.512 119.084 114.554 0.030 0.000 2.794 49 T HA 0.703 5.053 4.350 0.001 0.000 0.280 49 T C -0.119 174.591 174.700 0.016 0.000 0.987 49 T CA -0.627 61.480 62.100 0.012 0.000 0.993 49 T CB 0.766 69.628 68.868 -0.011 0.000 0.939 49 T HN 0.318 nan 8.240 nan 0.000 0.449 53 K N 1.793 121.869 120.400 -0.540 0.000 2.173 53 K HA -0.010 4.310 4.320 0.001 0.000 0.207 53 K C 2.383 178.679 176.600 -0.508 0.000 1.046 53 K CA 1.760 57.406 56.287 -1.067 0.000 0.929 53 K CB -0.493 31.568 32.500 -0.731 0.000 0.720 53 K HN 0.567 nan 8.250 nan 0.000 0.453 54 A N 0.916 123.590 122.820 -0.243 0.000 2.067 54 A HA 0.116 4.436 4.320 0.001 0.000 0.217 54 A C 1.431 179.002 177.584 -0.021 0.000 1.156 54 A CA 0.808 52.780 52.037 -0.108 0.000 0.683 54 A CB 0.046 19.006 19.000 -0.066 0.000 0.808 54 A HN 0.235 nan 8.150 nan 0.000 0.455 55 A N 1.519 124.348 122.820 0.015 0.000 3.056 55 A HA 0.483 4.804 4.320 0.001 0.000 0.274 55 A C 0.796 178.491 177.584 0.185 0.000 1.661 55 A CA 0.355 52.462 52.037 0.118 0.000 1.363 55 A CB -1.365 17.724 19.000 0.148 0.000 1.139 55 A HN 0.531 nan 8.150 nan 0.000 0.598 56 T N -2.313 112.330 114.554 0.149 0.000 2.912 56 T HA 0.421 4.772 4.350 0.001 0.000 0.280 56 T C 1.222 176.026 174.700 0.173 0.000 0.989 56 T CA -0.630 61.577 62.100 0.178 0.000 0.995 56 T CB 1.029 69.974 68.868 0.128 0.000 1.077 56 T HN 0.495 nan 8.240 nan 0.000 0.531 57 R N 0.355 120.956 120.500 0.168 0.000 2.082 57 R HA -0.090 4.251 4.340 0.001 0.000 0.234 57 R C 2.813 179.189 176.300 0.128 0.000 1.136 57 R CA 1.644 57.841 56.100 0.161 0.000 0.935 57 R CB -1.140 29.258 30.300 0.163 0.000 0.842 57 R HN 0.837 nan 8.270 nan 0.000 0.430 58 A N 1.630 124.513 122.820 0.105 0.000 1.859 58 A HA -0.261 4.060 4.320 0.001 0.000 0.217 58 A C 2.013 179.646 177.584 0.080 0.000 1.198 58 A CA 1.859 53.945 52.037 0.081 0.000 0.629 58 A CB -0.481 18.558 19.000 0.066 0.000 0.830 58 A HN 0.264 nan 8.150 nan 0.000 0.446 59 K N -0.696 119.755 120.400 0.085 0.000 2.026 59 K HA -0.085 4.235 4.320 0.001 0.000 0.208 59 K C 1.954 178.621 176.600 0.112 0.000 1.048 59 K CA 1.478 57.816 56.287 0.085 0.000 0.929 59 K CB -0.458 32.088 32.500 0.075 0.000 0.713 59 K HN 0.325 nan 8.250 nan 0.000 0.439 60 V N 1.871 121.871 119.914 0.143 0.000 2.295 60 V HA -0.246 3.875 4.120 0.001 0.000 0.246 60 V C 2.223 178.414 176.094 0.163 0.000 1.049 60 V CA 1.652 64.063 62.300 0.184 0.000 1.024 60 V CB -0.380 31.584 31.823 0.235 0.000 0.648 60 V HN 0.268 nan 8.190 nan 0.000 0.447 61 I N 0.165 120.811 120.570 0.126 0.000 2.226 61 I HA -0.263 3.907 4.170 0.001 0.000 0.245 61 I C 2.484 178.637 176.117 0.061 0.000 1.100 61 I CA 2.094 63.447 61.300 0.088 0.000 1.374 61 I CB -0.486 37.554 38.000 0.066 0.000 1.057 61 I HN 0.447 nan 8.210 nan 0.000 0.413 62 D N 1.148 121.584 120.400 0.059 0.000 2.117 62 D HA -0.175 4.466 4.640 0.001 0.000 0.198 62 D C 2.197 178.521 176.300 0.039 0.000 0.982 62 D CA 1.529 55.551 54.000 0.036 0.000 0.828 62 D CB 0.274 41.097 40.800 0.039 0.000 0.967 62 D HN 0.331 nan 8.370 nan 0.000 0.464 63 A N 1.125 123.993 122.820 0.080 0.000 1.877 63 A HA -0.133 4.188 4.320 0.001 0.000 0.216 63 A C 2.494 180.132 177.584 0.089 0.000 1.186 63 A CA 1.140 53.241 52.037 0.106 0.000 0.620 63 A CB -0.811 18.287 19.000 0.163 0.000 0.822 63 A HN 0.340 nan 8.150 nan 0.000 0.443 64 I N -0.231 120.407 120.570 0.112 0.000 2.286 64 I HA -0.209 3.961 4.170 0.001 0.000 0.248 64 I C 2.675 178.688 176.117 -0.173 0.000 1.115 64 I CA 1.060 62.378 61.300 0.031 0.000 1.392 64 I CB -0.678 37.419 38.000 0.163 0.000 1.065 64 I HN 0.409 nan 8.210 nan 0.000 0.418 65 G N 1.100 109.836 108.800 -0.107 0.000 2.421 65 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 65 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 65 G C 1.738 176.517 174.900 -0.202 0.000 1.171 65 G CA 0.524 45.523 45.100 -0.168 0.000 0.775 65 G HN 0.164 nan 8.290 nan 0.000 0.543 66 K N 1.108 121.438 120.400 -0.117 0.000 1.991 66 K HA -0.066 4.254 4.320 0.001 0.000 0.212 66 K C 2.942 179.454 176.600 -0.146 0.000 1.049 66 K CA 1.359 57.591 56.287 -0.091 0.000 0.932 66 K CB -1.164 31.325 32.500 -0.019 0.000 0.717 66 K HN 0.252 nan 8.250 nan 0.000 0.441 67 A N 1.661 124.380 122.820 -0.168 0.000 1.884 67 A HA -0.215 4.105 4.320 0.001 0.000 0.219 67 A C 2.473 179.804 177.584 -0.423 0.000 1.197 67 A CA 2.903 54.820 52.037 -0.199 0.000 0.637 67 A CB -0.956 17.856 19.000 -0.314 0.000 0.827 67 A HN 0.375 nan 8.150 nan 0.000 0.450 68 A N -0.765 121.496 122.820 -0.931 0.000 1.986 68 A HA -0.220 4.100 4.320 0.001 0.000 0.220 68 A C 2.114 179.382 177.584 -0.528 0.000 1.171 68 A CA 2.067 53.336 52.037 -1.280 0.000 0.640 68 A CB -0.399 17.828 19.000 -1.287 0.000 0.811 68 A HN 0.620 nan 8.150 nan 0.000 0.451 69 K N -0.914 119.288 120.400 -0.329 0.000 2.166 69 K HA 0.213 4.533 4.320 0.001 0.000 0.201 69 K C 2.361 178.897 176.600 -0.107 0.000 1.052 69 K CA 0.677 56.857 56.287 -0.179 0.000 0.969 69 K CB -0.176 32.244 32.500 -0.134 0.000 0.761 69 K HN 0.408 nan 8.250 nan 0.000 0.459 70 A N 2.095 124.862 122.820 -0.088 0.000 1.825 70 A HA -0.055 4.265 4.320 0.001 0.000 0.214 70 A C 0.987 178.574 177.584 0.004 0.000 1.206 70 A CA 0.918 52.941 52.037 -0.023 0.000 0.609 70 A CB -0.947 18.059 19.000 0.010 0.000 0.851 70 A HN 0.222 nan 8.150 nan 0.000 0.445 71 L N -2.543 118.703 121.223 0.038 0.000 2.464 71 L HA 0.695 5.035 4.340 0.001 0.000 0.264 71 L C 0.491 177.396 176.870 0.060 0.000 1.199 71 L CA 0.332 55.219 54.840 0.077 0.000 0.818 71 L CB -0.113 42.041 42.059 0.158 0.000 1.102 71 L HN 0.304 nan 8.230 nan 0.000 0.473 72 G N 0.012 108.845 108.800 0.055 0.000 3.135 72 G HA2 0.460 4.421 3.960 0.001 0.000 0.278 72 G HA3 0.460 4.421 3.960 0.001 0.000 0.278 72 G C -1.312 173.611 174.900 0.038 0.000 1.302 72 G CA -1.040 44.084 45.100 0.041 0.000 0.880 72 G HN 0.913 nan 8.290 nan 0.000 0.574 73 K N -0.407 120.007 120.400 0.022 0.000 2.477 73 K HA 0.305 4.625 4.320 0.001 0.000 0.275 73 K C 1.029 177.633 176.600 0.007 0.000 1.054 73 K CA 0.909 57.202 56.287 0.011 0.000 1.135 73 K CB 0.045 32.549 32.500 0.007 0.000 0.854 73 K HN 1.822 nan 8.250 nan 0.000 0.484 74 G N 2.388 111.185 108.800 -0.005 0.000 2.279 74 G HA2 -0.219 3.741 3.960 0.001 0.000 0.223 74 G HA3 -0.219 3.741 3.960 0.001 0.000 0.223 74 G C -0.193 174.702 174.900 -0.008 0.000 1.015 74 G CA 0.205 45.301 45.100 -0.007 0.000 0.621 74 G HN 0.743 nan 8.290 nan 0.000 0.506 75 D N 0.058 120.464 120.400 0.011 0.000 2.414 75 D HA 0.625 5.266 4.640 0.001 0.000 0.259 75 D C 0.413 176.729 176.300 0.027 0.000 1.269 75 D CA 0.366 54.384 54.000 0.031 0.000 1.028 75 D CB 1.538 42.382 40.800 0.073 0.000 1.093 75 D HN 0.512 nan 8.370 nan 0.000 0.545 76 I N -0.090 120.535 120.570 0.092 0.000 2.644 76 I HA 0.310 4.480 4.170 0.001 0.000 0.291 76 I C -1.680 174.658 176.117 0.369 0.000 1.180 76 I CA -0.686 60.695 61.300 0.134 0.000 1.040 76 I CB 1.428 39.500 38.000 0.120 0.000 1.255 76 I HN 0.141 nan 8.210 nan 0.000 0.422 80 S N 3.600 119.374 115.700 0.124 0.000 2.532 80 S HA 0.872 5.343 4.470 0.001 0.000 0.301 80 S C -1.085 173.603 174.600 0.147 0.000 1.083 80 S CA -0.605 57.717 58.200 0.204 0.000 1.025 80 S CB 1.965 65.222 63.200 0.095 0.000 1.056 80 S HN 0.915 nan 8.310 nan 0.000 0.494 81 Y N 0.825 121.088 120.300 -0.062 0.000 2.401 81 Y HA 0.612 5.162 4.550 0.001 0.000 0.330 81 Y C -1.367 174.371 175.900 -0.271 0.000 1.071 81 Y CA -0.342 57.570 58.100 -0.314 0.000 1.049 81 Y CB 1.957 39.864 38.460 -0.922 0.000 1.239 81 Y HN 0.793 nan 8.280 nan 0.000 0.437 82 S N 4.105 119.232 115.700 -0.956 0.000 2.659 82 S HA 0.878 5.348 4.470 0.001 0.000 0.312 82 S C -0.341 173.600 174.600 -1.099 0.000 1.114 82 S CA -0.096 57.628 58.200 -0.793 0.000 1.063 82 S CB 1.232 64.196 63.200 -0.394 0.000 0.996 82 S HN 1.189 nan 8.310 nan 0.000 0.478 83 G N 1.788 109.956 108.800 -1.054 0.000 2.427 83 G HA2 0.426 4.386 3.960 0.001 0.000 0.306 83 G HA3 0.426 4.386 3.960 0.001 0.000 0.306 83 G C -1.822 172.907 174.900 -0.284 0.000 1.280 83 G CA -0.805 43.899 45.100 -0.660 0.000 0.837 83 G HN 0.619 nan 8.290 nan 0.000 0.482 84 H N -1.004 118.087 119.070 0.034 0.000 2.551 84 H HA 0.514 5.070 4.556 0.000 0.000 0.358 84 H C 0.817 176.276 175.328 0.218 0.000 1.151 84 H CA 0.994 57.122 56.048 0.134 0.000 1.374 84 H CB 1.573 31.468 29.762 0.223 0.000 1.473 84 H HN 0.679 nan 8.280 nan 0.000 0.574 85 G N 0.510 109.468 108.800 0.264 0.000 2.343 85 G HA2 0.504 4.464 3.960 0.001 0.000 0.319 85 G HA3 0.504 4.464 3.960 0.001 0.000 0.319 85 G C -0.146 174.945 174.900 0.319 0.000 1.126 85 G CA -0.239 44.940 45.100 0.130 0.000 0.889 85 G HN 0.732 nan 8.290 nan 0.000 0.457 86 G N 0.236 109.301 108.800 0.442 0.000 2.667 86 G HA2 0.680 4.641 3.960 0.001 0.000 0.310 86 G HA3 0.680 4.641 3.960 0.001 0.000 0.310 86 G C -0.836 174.207 174.900 0.238 0.000 1.259 86 G CA -0.621 44.668 45.100 0.315 0.000 1.019 86 G HN 0.595 nan 8.290 nan 0.000 0.496 87 Q N -1.149 118.704 119.800 0.089 0.000 2.284 87 Q HA 0.492 4.833 4.340 0.001 0.000 0.269 87 Q C -1.696 174.250 176.000 -0.090 0.000 1.026 87 Q CA -0.727 55.066 55.803 -0.017 0.000 0.831 87 Q CB 3.173 31.895 28.738 -0.027 0.000 1.322 87 Q HN 0.451 nan 8.270 nan 0.000 0.419 88 V N 3.200 123.028 119.914 -0.144 0.000 2.604 88 V HA 0.572 4.692 4.120 0.001 0.000 0.305 88 V C -2.386 173.543 176.094 -0.274 0.000 1.043 88 V CA -2.463 59.698 62.300 -0.231 0.000 0.888 88 V CB 2.032 33.711 31.823 -0.240 0.000 0.995 88 V HN 0.605 nan 8.190 nan 0.000 0.429 89 P HA 0.025 nan 4.420 nan 0.000 0.264 89 P C -0.905 176.209 177.300 -0.311 0.000 1.183 89 P CA 0.255 63.097 63.100 -0.431 0.000 0.763 89 P CB 0.539 31.827 31.700 -0.687 0.000 0.807 90 D N 2.959 123.243 120.400 -0.194 0.000 2.494 90 D HA 0.043 4.683 4.640 0.001 0.000 0.217 90 D C 0.834 177.073 176.300 -0.101 0.000 1.153 90 D CA -0.293 53.634 54.000 -0.121 0.000 0.954 90 D CB -0.373 40.372 40.800 -0.091 0.000 1.034 90 D HN 0.174 nan 8.370 nan 0.000 0.518 91 T N -0.404 114.096 114.554 -0.090 0.000 3.440 91 T HA -0.051 4.300 4.350 0.001 0.000 0.260 91 T C 1.471 176.156 174.700 -0.026 0.000 1.188 91 T CA 0.124 62.194 62.100 -0.049 0.000 1.020 91 T CB -0.102 68.766 68.868 -0.001 0.000 0.963 91 T HN 0.108 nan 8.240 nan 0.000 0.556 92 S N 1.742 117.422 115.700 -0.033 0.000 2.439 92 S HA 0.115 4.585 4.470 0.001 0.000 0.224 92 S C 0.952 175.538 174.600 -0.023 0.000 1.029 92 S CA 0.108 58.294 58.200 -0.023 0.000 0.946 92 S CB -0.086 63.100 63.200 -0.024 0.000 0.797 92 S HN 0.912 nan 8.310 nan 0.000 0.504 93 N N 0.896 119.577 118.700 -0.032 0.000 2.890 93 N HA 0.311 5.051 4.740 0.001 0.000 0.317 93 N C -0.549 174.942 175.510 -0.032 0.000 1.355 93 N CA -0.483 52.550 53.050 -0.029 0.000 0.803 93 N CB 0.465 38.934 38.487 -0.031 0.000 1.465 93 N HN -0.060 nan 8.380 nan 0.000 0.591 94 D N -2.093 118.290 120.400 -0.028 0.000 2.433 94 D HA 0.012 4.652 4.640 0.001 0.000 0.211 94 D C -0.790 175.490 176.300 -0.032 0.000 1.114 94 D CA -0.027 53.956 54.000 -0.028 0.000 0.837 94 D CB -0.261 40.527 40.800 -0.020 0.000 0.984 94 D HN 0.650 nan 8.370 nan 0.000 0.505 95 E N 3.125 123.304 120.200 -0.035 0.000 2.406 95 E HA 0.020 4.371 4.350 0.001 0.000 0.258 95 E C -1.315 175.258 176.600 -0.045 0.000 1.043 95 E CA -1.126 55.253 56.400 -0.035 0.000 0.929 95 E CB 1.011 30.691 29.700 -0.034 0.000 0.969 95 E HN 0.144 nan 8.360 nan 0.000 0.462 96 P HA -0.215 nan 4.420 nan 0.000 0.217 96 P C 0.193 177.461 177.300 -0.053 0.000 1.148 96 P CA 1.325 64.398 63.100 -0.046 0.000 0.834 96 P CB 0.361 32.039 31.700 -0.036 0.000 0.783 97 D N -0.821 119.551 120.400 -0.047 0.000 2.363 97 D HA 0.145 4.785 4.640 0.001 0.000 0.214 97 D C 1.041 177.308 176.300 -0.055 0.000 1.093 97 D CA 0.124 54.096 54.000 -0.047 0.000 0.837 97 D CB -0.279 40.501 40.800 -0.032 0.000 0.948 97 D HN 0.086 nan 8.370 nan 0.000 0.507 98 G N 1.220 109.983 108.800 -0.062 0.000 2.444 98 G HA2 0.439 4.400 3.960 0.001 0.000 0.303 98 G HA3 0.439 4.400 3.960 0.001 0.000 0.303 98 G C 0.342 175.188 174.900 -0.090 0.000 1.032 98 G CA -0.125 44.935 45.100 -0.066 0.000 1.137 98 G HN 0.045 nan 8.290 nan 0.000 0.430 99 V N -0.631 119.227 119.914 -0.093 0.000 3.165 99 V HA 0.691 4.811 4.120 0.001 0.000 0.309 99 V C -1.248 174.777 176.094 -0.114 0.000 1.267 99 V CA -1.432 60.798 62.300 -0.117 0.000 1.067 99 V CB 2.365 34.115 31.823 -0.121 0.000 1.082 99 V HN 0.354 nan 8.190 nan 0.000 0.451 100 D N 0.877 121.202 120.400 -0.126 0.000 2.391 100 D HA 0.428 5.068 4.640 0.001 0.000 0.245 100 D C -0.521 175.681 176.300 -0.163 0.000 1.069 100 D CA -0.209 53.712 54.000 -0.132 0.000 0.831 100 D CB 2.228 42.964 40.800 -0.107 0.000 1.204 100 D HN 0.727 nan 8.370 nan 0.000 0.503 101 E N 0.626 120.678 120.200 -0.246 0.000 2.383 101 E HA 0.328 4.678 4.350 0.001 0.000 0.264 101 E C 0.348 176.828 176.600 -0.199 0.000 1.050 101 E CA 0.008 56.172 56.400 -0.394 0.000 0.896 101 E CB 1.014 30.238 29.700 -0.794 0.000 0.982 101 E HN 0.481 nan 8.360 nan 0.000 0.424 102 T N -1.397 113.185 114.554 0.047 0.000 2.787 102 T HA 0.437 4.787 4.350 0.001 0.000 0.297 102 T C -1.530 173.422 174.700 0.421 0.000 1.221 102 T CA -0.967 61.212 62.100 0.131 0.000 1.006 102 T CB 0.705 69.663 68.868 0.150 0.000 1.328 102 T HN 0.347 nan 8.240 nan 0.000 0.509 103 W N 0.505 121.862 121.300 0.095 0.000 2.478 103 W HA 0.556 5.217 4.660 0.002 0.000 0.318 103 W C -0.433 176.219 176.519 0.221 0.000 1.062 103 W CA -2.101 55.267 57.345 0.037 0.000 1.210 103 W CB 1.132 30.393 29.460 -0.332 0.000 1.325 103 W HN 0.828 nan 8.180 nan 0.000 0.496 104 C N 6.247 125.867 119.300 0.533 0.000 2.218 104 C HA 0.357 4.817 4.460 0.001 0.000 0.353 104 C C 0.937 176.208 174.990 0.469 0.000 1.070 104 C CA -0.643 58.683 59.018 0.514 0.000 1.497 104 C CB -1.979 26.000 27.740 0.399 0.000 1.951 104 C HN 0.314 nan 8.230 nan 0.000 0.493 105 L N 1.699 123.215 121.223 0.488 0.000 2.468 105 L HA 0.288 4.628 4.340 0.001 0.000 0.254 105 L C 1.461 178.583 176.870 0.420 0.000 1.171 105 L CA -0.557 54.535 54.840 0.420 0.000 0.809 105 L CB 0.310 42.590 42.059 0.368 0.000 1.155 105 L HN 0.489 nan 8.230 nan 0.000 0.473 106 F N 0.915 120.993 119.950 0.214 0.000 2.095 106 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 106 F C 2.116 178.020 175.800 0.173 0.000 1.104 106 F CA 2.046 60.155 58.000 0.181 0.000 1.232 106 F CB 0.013 39.071 39.000 0.095 0.000 0.987 106 F HN 0.631 nan 8.300 nan 0.000 0.475 107 D N -0.383 120.208 120.400 0.318 0.000 2.117 107 D HA 0.101 4.742 4.640 0.001 0.000 0.197 107 D C 0.965 177.045 176.300 -0.366 0.000 0.987 107 D CA 1.617 55.652 54.000 0.059 0.000 0.829 107 D CB -0.182 40.675 40.800 0.095 0.000 0.961 107 D HN 0.444 nan 8.370 nan 0.000 0.460 108 G N -1.288 107.392 108.800 -0.200 0.000 2.335 108 G HA2 0.193 4.153 3.960 0.001 0.000 0.291 108 G HA3 0.193 4.153 3.960 0.001 0.000 0.291 108 G C -1.510 173.550 174.900 0.267 0.000 1.261 108 G CA -0.820 44.018 45.100 -0.436 0.000 0.871 108 G HN 0.064 nan 8.290 nan 0.000 0.491 109 E N -0.556 119.954 120.200 0.517 0.000 2.266 109 E HA 0.497 4.848 4.350 0.001 0.000 0.277 109 E C -0.973 175.881 176.600 0.423 0.000 1.018 109 E CA -0.655 56.057 56.400 0.520 0.000 0.840 109 E CB 2.520 32.490 29.700 0.449 0.000 1.082 109 E HN 0.329 nan 8.360 nan 0.000 0.395 110 L N 4.259 125.663 121.223 0.301 0.000 2.276 110 L HA 0.310 4.651 4.340 0.001 0.000 0.286 110 L C -1.089 175.802 176.870 0.036 0.000 1.024 110 L CA -0.517 54.419 54.840 0.161 0.000 0.826 110 L CB 0.460 42.603 42.059 0.139 0.000 1.211 110 L HN 0.419 nan 8.230 nan 0.000 0.422 111 I N 4.559 125.137 120.570 0.013 0.000 2.710 111 I HA 0.013 4.184 4.170 0.001 0.000 0.286 111 I C 1.358 177.316 176.117 -0.265 0.000 1.181 111 I CA 0.379 61.629 61.300 -0.084 0.000 1.430 111 I CB 0.465 38.437 38.000 -0.047 0.000 1.367 111 I HN 0.746 nan 8.210 nan 0.000 0.577 112 D N 3.379 123.545 120.400 -0.391 0.000 2.203 112 D HA -0.268 4.372 4.640 0.001 0.000 0.199 112 D C 1.119 176.913 176.300 -0.842 0.000 0.997 112 D CA 1.553 55.096 54.000 -0.762 0.000 0.863 112 D CB -0.295 40.056 40.800 -0.747 0.000 0.928 112 D HN 0.555 nan 8.370 nan 0.000 0.458 113 D N 0.649 120.814 120.400 -0.392 0.000 2.144 113 D HA -0.111 4.529 4.640 0.001 0.000 0.200 113 D C 1.971 178.194 176.300 -0.128 0.000 0.978 113 D CA 0.947 54.846 54.000 -0.169 0.000 0.833 113 D CB -0.146 40.619 40.800 -0.060 0.000 0.961 113 D HN 0.525 nan 8.370 nan 0.000 0.470 114 E N 0.242 120.351 120.200 -0.152 0.000 2.077 114 E HA -0.165 4.186 4.350 0.001 0.000 0.193 114 E C 2.112 178.651 176.600 -0.100 0.000 0.989 114 E CA 0.407 56.751 56.400 -0.093 0.000 0.800 114 E CB -0.045 29.612 29.700 -0.072 0.000 0.746 114 E HN 0.139 nan 8.360 nan 0.000 0.452 115 L N 0.298 121.383 121.223 -0.229 0.000 2.027 115 L HA -0.148 4.192 4.340 0.001 0.000 0.206 115 L C 2.077 178.934 176.870 -0.022 0.000 1.074 115 L CA 1.634 56.344 54.840 -0.216 0.000 0.745 115 L CB -0.624 41.110 42.059 -0.541 0.000 0.898 115 L HN 0.159 nan 8.230 nan 0.000 0.433 116 Y N -0.465 119.775 120.300 -0.100 0.000 2.165 116 Y HA -0.308 4.242 4.550 0.001 0.000 0.286 116 Y C 2.550 178.446 175.900 -0.006 0.000 1.155 116 Y CA 0.552 58.623 58.100 -0.047 0.000 1.164 116 Y CB -0.473 37.956 38.460 -0.052 0.000 0.978 116 Y HN 0.398 nan 8.280 nan 0.000 0.513 117 A N -0.014 122.893 122.820 0.144 0.000 1.902 117 A HA -0.176 4.145 4.320 0.001 0.000 0.217 117 A C 2.023 179.656 177.584 0.082 0.000 1.181 117 A CA 1.382 53.471 52.037 0.086 0.000 0.623 117 A CB -0.845 18.180 19.000 0.041 0.000 0.818 117 A HN 0.340 nan 8.150 nan 0.000 0.443 118 L N -0.254 121.018 121.223 0.081 0.000 2.046 118 L HA -0.128 4.213 4.340 0.001 0.000 0.208 118 L C 2.425 179.421 176.870 0.210 0.000 1.077 118 L CA 1.464 56.359 54.840 0.091 0.000 0.747 118 L CB -0.762 41.351 42.059 0.091 0.000 0.896 118 L HN 0.382 nan 8.230 nan 0.000 0.432 119 L N -1.278 120.105 121.223 0.265 0.000 2.265 119 L HA -0.108 4.233 4.340 0.001 0.000 0.215 119 L C 2.230 179.301 176.870 0.335 0.000 1.117 119 L CA 1.004 56.056 54.840 0.353 0.000 0.782 119 L CB -1.003 41.174 42.059 0.197 0.000 0.914 119 L HN 0.408 nan 8.230 nan 0.000 0.441 120 G N -0.430 108.486 108.800 0.194 0.000 2.744 120 G HA2 -0.120 3.840 3.960 0.001 0.000 0.211 120 G HA3 -0.120 3.840 3.960 0.001 0.000 0.211 120 G C 1.484 176.445 174.900 0.101 0.000 1.143 120 G CA -0.046 45.130 45.100 0.126 0.000 0.788 120 G HN 0.305 nan 8.290 nan 0.000 0.534 121 K N -0.322 120.129 120.400 0.083 0.000 2.444 121 K HA 0.198 4.518 4.320 0.001 0.000 0.193 121 K C -0.291 176.220 176.600 -0.148 0.000 1.024 121 K CA -0.374 55.875 56.287 -0.063 0.000 1.077 121 K CB 0.156 32.560 32.500 -0.159 0.000 0.833 121 K HN 0.243 nan 8.250 nan 0.000 0.517 122 F N 1.335 121.255 119.950 -0.050 0.000 2.380 122 F HA 0.226 4.754 4.527 0.000 0.000 0.325 122 F C 1.220 176.997 175.800 -0.038 0.000 1.136 122 F CA -0.900 57.067 58.000 -0.055 0.000 1.171 122 F CB 0.405 39.378 39.000 -0.046 0.000 1.230 122 F HN -0.038 nan 8.300 nan 0.000 0.554 123 A N 1.458 124.361 122.820 0.139 0.000 2.454 123 A HA 0.368 4.688 4.320 0.001 0.000 0.256 123 A C 1.291 178.914 177.584 0.065 0.000 1.132 123 A CA 0.425 52.504 52.037 0.069 0.000 0.810 123 A CB -0.644 18.389 19.000 0.054 0.000 1.083 123 A HN 0.977 nan 8.150 nan 0.000 0.516 124 A N -0.854 121.985 122.820 0.031 0.000 1.878 124 A HA 0.322 4.643 4.320 0.001 0.000 0.213 124 A C 1.869 179.453 177.584 0.001 0.000 1.192 124 A CA 1.529 53.575 52.037 0.015 0.000 0.619 124 A CB -0.921 18.084 19.000 0.007 0.000 0.837 124 A HN 1.562 nan 8.150 nan 0.000 0.446 125 G N -0.496 108.303 108.800 -0.001 0.000 3.440 125 G HA2 0.390 4.351 3.960 0.001 0.000 0.263 125 G HA3 0.390 4.351 3.960 0.001 0.000 0.263 125 G C 0.054 174.930 174.900 -0.040 0.000 1.236 125 G CA 0.462 45.550 45.100 -0.020 0.000 0.927 125 G HN 0.482 nan 8.290 nan 0.000 0.530 126 V N 0.268 120.165 119.914 -0.030 0.000 2.481 126 V HA 0.640 4.760 4.120 0.001 0.000 0.286 126 V C -0.304 175.682 176.094 -0.180 0.000 1.042 126 V CA -1.212 61.062 62.300 -0.044 0.000 0.928 126 V CB 1.074 32.949 31.823 0.087 0.000 0.986 126 V HN 0.340 nan 8.190 nan 0.000 0.462 127 R N 4.428 124.734 120.500 -0.323 0.000 2.297 127 R HA 0.635 4.975 4.340 0.001 0.000 0.308 127 R C -1.026 175.023 176.300 -0.418 0.000 1.029 127 R CA -0.325 55.348 56.100 -0.712 0.000 0.929 127 R CB 1.665 31.140 30.300 -1.375 0.000 1.046 127 R HN 0.601 nan 8.270 nan 0.000 0.461 128 V N 5.028 124.740 119.914 -0.338 0.000 2.350 128 V HA 0.273 4.393 4.120 0.001 0.000 0.285 128 V C -1.004 175.062 176.094 -0.048 0.000 1.014 128 V CA -0.779 61.414 62.300 -0.179 0.000 0.831 128 V CB 1.354 33.026 31.823 -0.253 0.000 1.000 128 V HN 0.475 nan 8.190 nan 0.000 0.433 129 L N 7.336 128.556 121.223 -0.006 0.000 2.280 129 L HA 0.702 5.042 4.340 0.001 0.000 0.287 129 L C -0.498 176.307 176.870 -0.108 0.000 1.023 129 L CA 0.140 54.975 54.840 -0.009 0.000 0.819 129 L CB 1.545 43.701 42.059 0.163 0.000 1.212 129 L HN 0.426 nan 8.230 nan 0.000 0.420 130 V N 5.951 125.753 119.914 -0.187 0.000 2.448 130 V HA 0.466 4.587 4.120 0.001 0.000 0.295 130 V C -0.649 175.338 176.094 -0.179 0.000 1.025 130 V CA -0.399 61.861 62.300 -0.067 0.000 0.859 130 V CB 1.399 33.260 31.823 0.064 0.000 0.988 130 V HN 0.504 nan 8.190 nan 0.000 0.431 131 F N 2.537 122.600 119.950 0.190 0.000 2.426 131 F HA 0.560 5.087 4.527 0.001 0.000 0.348 131 F C 0.537 176.507 175.800 0.283 0.000 1.124 131 F CA -0.241 57.918 58.000 0.266 0.000 1.008 131 F CB 2.103 41.266 39.000 0.271 0.000 1.139 131 F HN 0.418 nan 8.300 nan 0.000 0.452 132 S N 2.657 118.618 115.700 0.435 0.000 2.622 132 S HA 0.153 4.624 4.470 0.001 0.000 0.283 132 S C -0.836 173.949 174.600 0.307 0.000 1.197 132 S CA -0.682 57.750 58.200 0.386 0.000 1.146 132 S CB 0.076 63.560 63.200 0.474 0.000 1.007 132 S HN 0.571 nan 8.310 nan 0.000 0.478 133 D N 3.480 124.049 120.400 0.281 0.000 2.713 133 D HA 0.400 5.040 4.640 0.001 0.000 0.229 133 D C -0.140 176.204 176.300 0.073 0.000 1.136 133 D CA 0.390 54.550 54.000 0.266 0.000 1.010 133 D CB 0.075 41.030 40.800 0.258 0.000 1.084 133 D HN 0.402 nan 8.370 nan 0.000 0.495 134 S N 0.482 116.235 115.700 0.088 0.000 2.776 134 S HA 0.790 5.260 4.470 0.001 0.000 0.292 134 S C -0.979 173.623 174.600 0.004 0.000 1.187 134 S CA -0.443 57.776 58.200 0.032 0.000 0.834 134 S CB 0.823 64.091 63.200 0.113 0.000 1.199 134 S HN 0.548 nan 8.310 nan 0.000 0.514 135 C N 0.190 119.434 119.300 -0.092 0.000 3.293 135 C HA 0.823 5.283 4.460 0.001 0.000 0.362 135 C C -1.558 173.210 174.990 -0.371 0.000 1.539 135 C CA -0.714 58.220 59.018 -0.140 0.000 1.201 135 C CB 0.747 28.462 27.740 -0.042 0.000 1.770 135 C HN 0.945 nan 8.230 nan 0.000 0.440 136 H N -0.168 118.949 119.070 0.079 0.000 2.768 136 H HA 0.426 4.983 4.556 0.001 0.000 0.371 136 H C 0.585 175.926 175.328 0.021 0.000 1.151 136 H CA -0.182 55.907 56.048 0.068 0.000 1.165 136 H CB 2.313 32.111 29.762 0.060 0.000 1.722 136 H HN 0.764 nan 8.280 nan 0.000 0.543 137 S N 1.484 117.263 115.700 0.132 0.000 2.400 137 S HA -0.099 4.371 4.470 0.001 0.000 0.232 137 S C 1.394 176.029 174.600 0.059 0.000 1.025 137 S CA 1.025 59.254 58.200 0.048 0.000 0.993 137 S CB -0.119 63.091 63.200 0.016 0.000 0.808 137 S HN 1.013 nan 8.310 nan 0.000 0.478 138 G N 1.000 109.850 108.800 0.082 0.000 2.547 138 G HA2 -0.311 3.649 3.960 0.001 0.000 0.271 138 G HA3 -0.311 3.649 3.960 0.001 0.000 0.271 138 G C 0.180 175.097 174.900 0.027 0.000 1.209 138 G CA 0.337 45.470 45.100 0.056 0.000 0.959 138 G HN 0.920 nan 8.290 nan 0.000 0.563 139 T N -3.100 111.473 114.554 0.031 0.000 2.910 139 T HA 0.600 4.951 4.350 0.001 0.000 0.279 139 T C 1.573 176.286 174.700 0.022 0.000 0.989 139 T CA 0.787 62.896 62.100 0.015 0.000 0.968 139 T CB 1.497 70.372 68.868 0.012 0.000 1.135 139 T HN 1.905 nan 8.240 nan 0.000 0.562 140 V N 1.454 121.369 119.914 0.003 0.000 2.568 140 V HA -0.152 3.969 4.120 0.001 0.000 0.253 140 V C 2.538 178.630 176.094 -0.003 0.000 1.072 140 V CA 2.481 64.779 62.300 -0.004 0.000 1.084 140 V CB -0.996 30.814 31.823 -0.021 0.000 0.676 140 V HN 0.802 nan 8.190 nan 0.000 0.469 141 V N -0.999 118.919 119.914 0.005 0.000 2.407 141 V HA -0.124 3.997 4.120 0.001 0.000 0.248 141 V C 1.798 177.952 176.094 0.099 0.000 1.055 141 V CA 1.897 64.194 62.300 -0.005 0.000 1.049 141 V CB -0.879 30.971 31.823 0.044 0.000 0.662 141 V HN 0.606 nan 8.190 nan 0.000 0.455 145 Y N -0.578 119.694 120.300 -0.048 0.000 2.224 145 Y HA -0.200 4.350 4.550 0.001 0.000 0.289 145 Y C 1.971 177.761 175.900 -0.182 0.000 1.146 145 Y CA 2.171 60.185 58.100 -0.143 0.000 1.182 145 Y CB -0.164 38.151 38.460 -0.242 0.000 0.983 145 Y HN 0.499 nan 8.280 nan 0.000 0.524 146 Y N -0.310 120.061 120.300 0.118 0.000 2.477 146 Y HA -0.006 4.545 4.550 0.001 0.000 0.303 146 Y C 1.253 177.179 175.900 0.044 0.000 1.202 146 Y CA 0.368 58.492 58.100 0.041 0.000 1.282 146 Y CB -0.672 37.750 38.460 -0.063 0.000 1.071 146 Y HN 0.239 nan 8.280 nan 0.000 0.510 147 N N -0.895 117.892 118.700 0.144 0.000 2.299 147 N HA 0.152 4.892 4.740 0.001 0.000 0.187 147 N C 0.802 176.360 175.510 0.079 0.000 1.099 147 N CA 0.175 53.284 53.050 0.099 0.000 0.867 147 N CB 0.462 38.980 38.487 0.053 0.000 0.974 147 N HN 0.252 nan 8.380 nan 0.000 0.477 163 R N 3.989 124.296 120.500 -0.321 0.000 2.474 163 R HA 0.713 5.054 4.340 0.001 0.000 0.295 163 R C -1.324 174.765 176.300 -0.352 0.000 0.980 163 R CA -0.665 55.294 56.100 -0.236 0.000 0.934 163 R CB 1.903 32.135 30.300 -0.113 0.000 1.101 163 R HN 0.204 nan 8.270 nan 0.000 0.469 164 Y N 0.506 120.799 120.300 -0.012 0.000 2.409 164 Y HA 0.319 4.869 4.550 0.001 0.000 0.339 164 Y C 0.821 176.718 175.900 -0.004 0.000 1.033 164 Y CA -0.997 57.077 58.100 -0.044 0.000 1.094 164 Y CB 1.696 40.096 38.460 -0.100 0.000 1.210 164 Y HN 0.313 nan 8.280 nan 0.000 0.456 165 R N 1.809 122.365 120.500 0.094 0.000 4.464 165 R HA 0.490 4.830 4.340 0.001 0.000 0.229 165 R C -0.365 176.032 176.300 0.162 0.000 1.916 165 R CA -0.113 55.945 56.100 -0.070 0.000 1.601 165 R CB -0.386 29.812 30.300 -0.169 0.000 1.315 165 R HN 0.598 nan 8.270 nan 0.000 0.725 169 Q N 0.160 119.869 119.800 -0.153 0.000 2.152 169 Q HA -0.110 4.231 4.340 0.001 0.000 0.206 169 Q C 1.700 177.621 176.000 -0.132 0.000 0.985 169 Q CA 2.252 57.983 55.803 -0.119 0.000 0.863 169 Q CB -0.159 28.535 28.738 -0.075 0.000 0.904 169 Q HN 0.493 nan 8.270 nan 0.000 0.422 170 S N 0.244 115.860 115.700 -0.141 0.000 2.359 170 S HA -0.133 4.337 4.470 0.001 0.000 0.224 170 S C 2.132 176.640 174.600 -0.152 0.000 1.035 170 S CA 1.336 59.462 58.200 -0.122 0.000 1.018 170 S CB -0.281 62.853 63.200 -0.109 0.000 0.876 170 S HN 0.171 nan 8.310 nan 0.000 0.448 171 V N 2.104 121.855 119.914 -0.271 0.000 2.407 171 V HA -0.080 4.041 4.120 0.001 0.000 0.248 171 V C 1.602 177.587 176.094 -0.183 0.000 1.055 171 V CA 1.029 63.139 62.300 -0.317 0.000 1.049 171 V CB -1.352 29.997 31.823 -0.791 0.000 0.662 171 V HN 0.552 nan 8.190 nan 0.000 0.455 175 T N 0.990 115.561 114.554 0.029 0.000 2.746 175 T HA -0.167 4.183 4.350 0.001 0.000 0.267 175 T C 1.296 176.013 174.700 0.027 0.000 1.039 175 T CA 1.828 63.933 62.100 0.009 0.000 1.142 175 T CB -0.432 68.489 68.868 0.089 0.000 0.866 175 T HN 0.294 nan 8.240 nan 0.000 0.444 176 Y N 2.292 122.562 120.300 -0.050 0.000 2.114 176 Y HA -0.137 4.413 4.550 0.001 0.000 0.284 176 Y C 2.500 178.433 175.900 0.054 0.000 1.143 176 Y CA 1.287 59.385 58.100 -0.004 0.000 1.135 176 Y CB -0.258 38.163 38.460 -0.065 0.000 0.980 176 Y HN -0.010 nan 8.280 nan 0.000 0.499 177 R N 0.110 120.585 120.500 -0.042 0.000 2.091 177 R HA -0.181 4.159 4.340 0.001 0.000 0.238 177 R C 2.393 178.604 176.300 -0.148 0.000 1.136 177 R CA 1.371 57.397 56.100 -0.123 0.000 0.959 177 R CB -0.819 29.485 30.300 0.007 0.000 0.856 177 R HN 0.456 nan 8.270 nan 0.000 0.437 178 A N 0.899 123.656 122.820 -0.105 0.000 2.172 178 A HA -0.065 4.256 4.320 0.001 0.000 0.216 178 A C 0.719 178.211 177.584 -0.153 0.000 1.154 178 A CA 0.956 52.922 52.037 -0.118 0.000 0.701 178 A CB 0.047 18.977 19.000 -0.118 0.000 0.789 178 A HN 0.285 nan 8.150 nan 0.000 0.465 179 N N -0.888 117.723 118.700 -0.147 0.000 2.588 179 N HA 0.110 4.850 4.740 0.001 0.000 0.298 179 N C 0.547 176.018 175.510 -0.065 0.000 1.718 179 N CA -0.355 52.639 53.050 -0.093 0.000 0.888 179 N CB 0.384 38.809 38.487 -0.103 0.000 1.389 179 N HN 0.180 nan 8.380 nan 0.000 0.491 180 R N 1.395 121.754 120.500 -0.234 0.000 2.143 180 R HA -0.200 4.141 4.340 0.001 0.000 0.239 180 R C 1.730 177.958 176.300 -0.121 0.000 1.126 180 R CA 1.623 57.515 56.100 -0.347 0.000 0.927 180 R CB -0.375 29.776 30.300 -0.248 0.000 0.860 180 R HN 0.519 nan 8.270 nan 0.000 0.433 181 E N -0.650 119.521 120.200 -0.049 0.000 2.085 181 E HA -0.202 4.149 4.350 0.001 0.000 0.194 181 E C 1.979 178.587 176.600 0.013 0.000 0.994 181 E CA 1.129 57.526 56.400 -0.006 0.000 0.801 181 E CB -0.221 29.480 29.700 0.002 0.000 0.743 181 E HN 0.280 nan 8.360 nan 0.000 0.453 182 F N 0.033 119.901 119.950 -0.137 0.000 2.046 182 F HA -0.284 4.245 4.527 0.002 0.000 0.297 182 F C 1.819 177.480 175.800 -0.232 0.000 1.123 182 F CA 1.780 59.650 58.000 -0.217 0.000 1.199 182 F CB -0.334 38.469 39.000 -0.330 0.000 0.972 182 F HN 0.074 nan 8.300 nan 0.000 0.474 183 Y N 0.624 120.945 120.300 0.035 0.000 2.314 183 Y HA -0.161 4.389 4.550 0.000 0.000 0.293 183 Y C 2.369 178.270 175.900 0.002 0.000 1.129 183 Y CA 1.303 59.401 58.100 -0.002 0.000 1.201 183 Y CB -0.852 37.758 38.460 0.250 0.000 0.999 183 Y HN 0.125 nan 8.280 nan 0.000 0.541 184 D N -0.856 119.636 120.400 0.153 0.000 2.144 184 D HA -0.132 4.509 4.640 0.001 0.000 0.199 184 D C 1.984 178.293 176.300 0.014 0.000 0.984 184 D CA 1.712 55.780 54.000 0.114 0.000 0.834 184 D CB -0.284 40.572 40.800 0.094 0.000 0.955 184 D HN 0.293 nan 8.370 nan 0.000 0.465 185 T N 1.298 115.814 114.554 -0.063 0.000 2.737 185 T HA -0.058 4.292 4.350 0.001 0.000 0.265 185 T C 2.265 176.892 174.700 -0.123 0.000 1.038 185 T CA 0.497 62.538 62.100 -0.098 0.000 1.144 185 T CB -0.126 68.659 68.868 -0.138 0.000 0.866 185 T HN 0.144 nan 8.240 nan 0.000 0.434 186 I N 0.917 121.363 120.570 -0.206 0.000 2.163 186 I HA -0.219 3.952 4.170 0.001 0.000 0.243 186 I C 2.793 178.871 176.117 -0.066 0.000 1.085 186 I CA 1.316 62.509 61.300 -0.179 0.000 1.347 186 I CB -0.389 37.460 38.000 -0.251 0.000 1.044 186 I HN 0.190 nan 8.210 nan 0.000 0.408 187 Q N 0.352 120.145 119.800 -0.011 0.000 2.226 187 Q HA -0.201 4.139 4.340 0.001 0.000 0.204 187 Q C 2.046 178.043 176.000 -0.004 0.000 0.975 187 Q CA 1.428 57.238 55.803 0.012 0.000 0.866 187 Q CB 0.059 28.829 28.738 0.053 0.000 0.915 187 Q HN 0.421 nan 8.270 nan 0.000 0.440 188 Q N -0.638 119.154 119.800 -0.012 0.000 2.402 188 Q HA 0.011 4.351 4.340 0.001 0.000 0.206 188 Q C 0.858 176.845 176.000 -0.021 0.000 0.919 188 Q CA 0.805 56.601 55.803 -0.013 0.000 0.923 188 Q CB 0.485 29.217 28.738 -0.009 0.000 1.048 188 Q HN 0.545 nan 8.270 nan 0.000 0.515 189 K N 0.193 120.572 120.400 -0.034 0.000 2.373 189 K HA 0.112 4.432 4.320 0.001 0.000 0.202 189 K C 0.007 176.588 176.600 -0.032 0.000 1.025 189 K CA 0.148 56.414 56.287 -0.035 0.000 1.115 189 K CB 0.404 32.876 32.500 -0.047 0.000 0.858 189 K HN -0.092 nan 8.250 nan 0.000 0.525 190 T N -0.540 113.997 114.554 -0.029 0.000 3.060 190 T HA 0.348 4.699 4.350 0.001 0.000 0.367 190 T C -0.662 174.030 174.700 -0.014 0.000 1.229 190 T CA -0.895 61.190 62.100 -0.024 0.000 1.104 190 T CB 1.111 69.960 68.868 -0.033 0.000 1.083 190 T HN -0.071 nan 8.240 nan 0.000 0.524 191 K N 2.514 122.909 120.400 -0.008 0.000 2.382 191 K HA 0.359 4.679 4.320 0.001 0.000 0.275 191 K C 0.187 176.792 176.600 0.008 0.000 1.009 191 K CA -0.253 56.033 56.287 -0.001 0.000 0.970 191 K CB 0.442 32.942 32.500 -0.001 0.000 0.934 191 K HN 0.432 nan 8.250 nan 0.000 0.479 192 K N 0.800 121.207 120.400 0.012 0.000 2.336 192 K HA 0.246 4.567 4.320 0.001 0.000 0.262 192 K C -0.637 175.985 176.600 0.037 0.000 0.992 192 K CA -0.263 56.042 56.287 0.029 0.000 0.927 192 K CB 0.537 33.050 32.500 0.023 0.000 0.956 192 K HN 0.385 nan 8.250 nan 0.000 0.495 193 V N -2.134 117.818 119.914 0.064 0.000 3.087 193 V HA 0.404 4.524 4.120 0.001 0.000 0.306 193 V C -1.239 174.870 176.094 0.025 0.000 1.187 193 V CA -1.162 61.166 62.300 0.047 0.000 0.999 193 V CB 2.202 34.062 31.823 0.062 0.000 1.049 193 V HN 0.642 nan 8.190 nan 0.000 0.431 194 D N 1.637 122.032 120.400 -0.009 0.000 2.359 194 D HA 0.470 5.111 4.640 0.001 0.000 0.230 194 D C 0.963 177.217 176.300 -0.076 0.000 1.118 194 D CA -0.277 53.697 54.000 -0.042 0.000 0.844 194 D CB 1.501 42.287 40.800 -0.024 0.000 1.059 194 D HN 0.636 nan 8.370 nan 0.000 0.493 195 L N 2.825 123.953 121.223 -0.158 0.000 2.349 195 L HA -0.130 4.211 4.340 0.001 0.000 0.220 195 L C 1.774 178.582 176.870 -0.102 0.000 1.130 195 L CA 0.843 55.583 54.840 -0.168 0.000 0.791 195 L CB -0.124 41.778 42.059 -0.262 0.000 0.918 195 L HN 0.493 nan 8.230 nan 0.000 0.444 196 A N -1.640 121.134 122.820 -0.077 0.000 2.302 196 A HA -0.023 4.298 4.320 0.001 0.000 0.219 196 A C 1.079 178.630 177.584 -0.055 0.000 1.243 196 A CA 0.507 52.497 52.037 -0.077 0.000 0.856 196 A CB -0.191 18.772 19.000 -0.061 0.000 0.893 196 A HN 0.273 nan 8.150 nan 0.000 0.491 197 D N -1.355 119.019 120.400 -0.044 0.000 2.473 197 D HA 0.146 4.787 4.640 0.001 0.000 0.230 197 D C 0.457 176.746 176.300 -0.019 0.000 1.097 197 D CA 0.129 54.112 54.000 -0.027 0.000 0.861 197 D CB 0.268 41.057 40.800 -0.018 0.000 1.114 197 D HN 0.093 nan 8.370 nan 0.000 0.500 198 V N 2.735 122.638 119.914 -0.019 0.000 2.928 198 V HA -0.119 4.002 4.120 0.001 0.000 0.307 198 V C 1.693 177.786 176.094 -0.001 0.000 1.105 198 V CA 0.469 62.770 62.300 0.001 0.000 1.223 198 V CB 0.802 32.631 31.823 0.010 0.000 0.930 198 V HN 0.170 nan 8.190 nan 0.000 0.499 199 K N 3.695 124.104 120.400 0.015 0.000 2.097 199 K HA 0.100 4.421 4.320 0.001 0.000 0.205 199 K C 0.977 177.580 176.600 0.006 0.000 1.050 199 K CA 1.201 57.494 56.287 0.010 0.000 0.938 199 K CB -0.219 32.292 32.500 0.019 0.000 0.718 199 K HN 0.687 nan 8.250 nan 0.000 0.442 200 A N 1.602 124.435 122.820 0.022 0.000 2.406 200 A HA 0.194 4.514 4.320 0.001 0.000 0.243 200 A C -0.233 177.320 177.584 -0.051 0.000 1.082 200 A CA -0.391 51.642 52.037 -0.007 0.000 0.786 200 A CB 0.370 19.383 19.000 0.021 0.000 1.029 200 A HN 0.228 nan 8.150 nan 0.000 0.495 201 S N 1.514 117.159 115.700 -0.092 0.000 2.399 201 S HA 0.379 4.849 4.470 0.001 0.000 0.301 201 S C -0.066 174.494 174.600 -0.066 0.000 1.093 201 S CA -0.339 57.818 58.200 -0.071 0.000 1.077 201 S CB -0.154 63.015 63.200 -0.052 0.000 0.980 201 S HN 0.422 nan 8.310 nan 0.000 0.494 202 I N 3.978 124.507 120.570 -0.068 0.000 2.365 202 I HA 0.383 4.553 4.170 0.001 0.000 0.291 202 I C -0.278 175.768 176.117 -0.118 0.000 1.004 202 I CA -0.819 60.433 61.300 -0.079 0.000 1.311 202 I CB 1.027 38.971 38.000 -0.094 0.000 1.401 202 I HN 0.403 nan 8.210 nan 0.000 0.491 203 L N 8.068 129.213 121.223 -0.130 0.000 2.427 203 L HA 0.492 4.832 4.340 0.001 0.000 0.264 203 L C -1.366 175.280 176.870 -0.373 0.000 0.989 203 L CA -0.237 54.378 54.840 -0.375 0.000 0.865 203 L CB 1.192 42.915 42.059 -0.560 0.000 1.209 203 L HN 0.502 nan 8.230 nan 0.000 0.430 204 L N 5.756 126.796 121.223 -0.305 0.000 2.265 204 L HA 0.564 4.904 4.340 0.001 0.000 0.289 204 L C -0.771 175.942 176.870 -0.262 0.000 1.033 204 L CA -0.202 54.532 54.840 -0.176 0.000 0.814 204 L CB 1.030 43.126 42.059 0.061 0.000 1.203 204 L HN 0.591 nan 8.230 nan 0.000 0.423 205 I N 4.228 124.611 120.570 -0.311 0.000 2.390 205 I HA 0.254 4.425 4.170 0.001 0.000 0.283 205 I C 0.105 176.160 176.117 -0.103 0.000 1.016 205 I CA -0.209 60.947 61.300 -0.240 0.000 1.151 205 I CB 1.594 39.454 38.000 -0.234 0.000 1.293 205 I HN 0.570 nan 8.210 nan 0.000 0.458 206 S N 3.356 118.980 115.700 -0.126 0.000 2.690 206 S HA 0.474 4.944 4.470 0.001 0.000 0.291 206 S C 1.159 175.490 174.600 -0.449 0.000 1.138 206 S CA -0.323 57.804 58.200 -0.121 0.000 1.013 206 S CB 1.774 64.971 63.200 -0.005 0.000 1.053 206 S HN 0.709 nan 8.310 nan 0.000 0.539 207 G N -0.588 107.993 108.800 -0.365 0.000 2.471 207 G HA2 0.166 4.126 3.960 0.001 0.000 0.219 207 G HA3 0.166 4.126 3.960 0.001 0.000 0.219 207 G C 0.655 175.428 174.900 -0.212 0.000 1.125 207 G CA 0.800 45.623 45.100 -0.462 0.000 0.775 207 G HN 1.429 nan 8.290 nan 0.000 0.548 208 C N -3.095 116.144 119.300 -0.102 0.000 3.314 208 C HA 0.705 5.166 4.460 0.001 0.000 0.344 208 C C -0.621 174.371 174.990 0.002 0.000 1.461 208 C CA -1.389 57.616 59.018 -0.022 0.000 1.249 208 C CB 1.346 29.102 27.740 0.027 0.000 1.632 208 C HN 0.157 nan 8.230 nan 0.000 0.452 209 Q N 0.899 120.714 119.800 0.025 0.000 2.317 209 Q HA 0.238 4.578 4.340 0.001 0.000 0.229 209 Q C 0.426 176.450 176.000 0.039 0.000 0.984 209 Q CA -0.139 55.679 55.803 0.026 0.000 0.911 209 Q CB 0.873 29.625 28.738 0.023 0.000 1.217 209 Q HN 0.728 nan 8.270 nan 0.000 0.501 210 D N 0.450 120.867 120.400 0.028 0.000 2.263 210 D HA -0.150 4.491 4.640 0.001 0.000 0.208 210 D C 1.072 177.406 176.300 0.057 0.000 0.971 210 D CA 1.156 55.181 54.000 0.043 0.000 0.867 210 D CB -0.107 40.698 40.800 0.008 0.000 0.929 210 D HN 0.681 nan 8.370 nan 0.000 0.492 211 N N -0.786 117.942 118.700 0.047 0.000 2.235 211 N HA 0.023 4.763 4.740 0.001 0.000 0.209 211 N C 0.317 175.889 175.510 0.104 0.000 1.122 211 N CA -0.239 52.846 53.050 0.058 0.000 0.845 211 N CB 0.490 38.981 38.487 0.006 0.000 1.004 211 N HN 0.051 nan 8.380 nan 0.000 0.499 212 Q N 0.233 120.105 119.800 0.119 0.000 2.572 212 Q HA 0.569 4.910 4.340 0.001 0.000 0.284 212 Q C -1.118 174.932 176.000 0.083 0.000 1.091 212 Q CA -0.943 54.980 55.803 0.200 0.000 0.840 212 Q CB 2.290 31.110 28.738 0.136 0.000 1.433 212 Q HN 0.102 nan 8.270 nan 0.000 0.471 213 L N 0.079 121.266 121.223 -0.060 0.000 2.354 213 L HA 0.517 4.857 4.340 0.001 0.000 0.264 213 L C -0.802 176.050 176.870 -0.031 0.000 1.008 213 L CA -0.780 53.888 54.840 -0.288 0.000 0.819 213 L CB 2.432 43.852 42.059 -1.066 0.000 1.339 213 L HN 0.515 nan 8.230 nan 0.000 0.420 214 S N 1.199 116.940 115.700 0.069 0.000 2.457 214 S HA 0.282 4.753 4.470 0.001 0.000 0.289 214 S C -0.465 174.278 174.600 0.239 0.000 1.163 214 S CA -0.407 57.880 58.200 0.145 0.000 1.078 214 S CB 1.385 64.633 63.200 0.080 0.000 0.987 214 S HN 0.479 nan 8.310 nan 0.000 0.482 215 Q N 1.892 121.804 119.800 0.187 0.000 2.288 215 Q HA 0.162 4.502 4.340 0.001 0.000 0.254 215 Q C -0.955 175.010 176.000 -0.060 0.000 0.932 215 Q CA -0.377 55.424 55.803 -0.003 0.000 0.902 215 Q CB 0.651 29.360 28.738 -0.048 0.000 1.203 215 Q HN 0.559 nan 8.270 nan 0.000 0.415 216 D N 2.988 123.301 120.400 -0.144 0.000 2.396 216 D HA 0.336 4.976 4.640 0.001 0.000 0.225 216 D C -0.082 176.127 176.300 -0.151 0.000 1.121 216 D CA -0.164 53.750 54.000 -0.142 0.000 0.853 216 D CB 0.619 41.318 40.800 -0.169 0.000 1.043 216 D HN 0.592 nan 8.370 nan 0.000 0.500 217 G N 1.908 110.638 108.800 -0.117 0.000 2.611 217 G HA2 0.404 4.365 3.960 0.001 0.000 0.273 217 G HA3 0.404 4.365 3.960 0.001 0.000 0.273 217 G C 0.875 175.657 174.900 -0.196 0.000 1.305 217 G CA -0.051 44.981 45.100 -0.112 0.000 1.010 217 G HN 0.591 nan 8.290 nan 0.000 0.509 218 A N -1.340 121.316 122.820 -0.274 0.000 2.072 218 A HA 0.332 4.653 4.320 0.001 0.000 0.216 218 A C 1.386 178.365 177.584 -1.010 0.000 1.156 218 A CA 0.827 52.477 52.037 -0.644 0.000 0.701 218 A CB -0.098 18.422 19.000 -0.799 0.000 0.816 218 A HN 0.488 nan 8.150 nan 0.000 0.458 219 F N -0.761 119.151 119.950 -0.063 0.000 2.746 219 F HA 0.248 4.775 4.527 0.000 0.000 0.320 219 F C -0.046 175.709 175.800 -0.076 0.000 1.097 219 F CA -0.080 57.882 58.000 -0.064 0.000 1.195 219 F CB 0.404 39.372 39.000 -0.053 0.000 1.056 219 F HN 0.363 nan 8.300 nan 0.000 0.562 220 N N -1.318 117.393 118.700 0.018 0.000 4.409 220 N HA 0.266 5.006 4.740 0.001 0.000 0.208 220 N C -0.478 175.002 175.510 -0.049 0.000 1.233 220 N CA -0.454 52.576 53.050 -0.034 0.000 0.881 220 N CB -0.142 38.328 38.487 -0.028 0.000 1.507 220 N HN 0.031 nan 8.380 nan 0.000 0.511 221 G N -0.993 107.766 108.800 -0.068 0.000 2.630 221 G HA2 0.401 4.362 3.960 0.001 0.000 0.236 221 G HA3 0.401 4.362 3.960 0.001 0.000 0.236 221 G C 1.104 176.004 174.900 0.001 0.000 1.248 221 G CA -0.098 44.981 45.100 -0.036 0.000 0.844 221 G HN 1.011 nan 8.290 nan 0.000 0.588 222 A N 1.753 124.597 122.820 0.040 0.000 1.883 222 A HA -0.067 4.253 4.320 0.001 0.000 0.217 222 A C 2.075 179.725 177.584 0.110 0.000 1.186 222 A CA 2.058 54.134 52.037 0.065 0.000 0.624 222 A CB -0.599 18.451 19.000 0.083 0.000 0.822 222 A HN 0.886 nan 8.150 nan 0.000 0.444 223 F N 1.560 121.515 119.950 0.009 0.000 2.051 223 F HA -0.145 4.383 4.527 0.001 0.000 0.296 223 F C 2.416 178.217 175.800 0.001 0.000 1.122 223 F CA 2.396 60.406 58.000 0.018 0.000 1.201 223 F CB -1.133 37.898 39.000 0.051 0.000 0.978 223 F HN 0.207 nan 8.300 nan 0.000 0.472 224 T N 0.389 114.707 114.554 -0.394 0.000 2.720 224 T HA -0.146 4.204 4.350 0.001 0.000 0.268 224 T C 2.177 176.696 174.700 -0.302 0.000 1.037 224 T CA 1.568 63.365 62.100 -0.504 0.000 1.144 224 T CB -1.335 67.366 68.868 -0.277 0.000 0.864 224 T HN 0.492 nan 8.240 nan 0.000 0.444 225 G N 1.105 109.813 108.800 -0.153 0.000 2.440 225 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 225 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 225 G C 1.606 176.458 174.900 -0.081 0.000 1.154 225 G CA 0.562 45.614 45.100 -0.081 0.000 0.767 225 G HN 0.365 nan 8.290 nan 0.000 0.552 226 Q N -0.231 119.516 119.800 -0.088 0.000 2.245 226 Q HA 0.134 4.474 4.340 0.001 0.000 0.201 226 Q C 2.523 178.445 176.000 -0.130 0.000 0.955 226 Q CA 0.380 56.142 55.803 -0.068 0.000 0.870 226 Q CB -0.289 28.438 28.738 -0.018 0.000 0.945 226 Q HN 0.579 nan 8.270 nan 0.000 0.461 227 L N 0.116 121.178 121.223 -0.268 0.000 2.017 227 L HA -0.158 4.182 4.340 0.001 0.000 0.208 227 L C 2.077 178.932 176.870 -0.024 0.000 1.073 227 L CA 1.066 55.727 54.840 -0.299 0.000 0.745 227 L CB -0.232 41.492 42.059 -0.558 0.000 0.894 227 L HN 0.162 nan 8.230 nan 0.000 0.432 228 L N -0.323 120.874 121.223 -0.043 0.000 2.131 228 L HA -0.216 4.125 4.340 0.001 0.000 0.210 228 L C 2.784 179.736 176.870 0.136 0.000 1.092 228 L CA 1.386 56.278 54.840 0.086 0.000 0.759 228 L CB -0.555 41.507 42.059 0.006 0.000 0.903 228 L HN 0.332 nan 8.230 nan 0.000 0.435 229 R N 0.486 121.022 120.500 0.059 0.000 2.092 229 R HA -0.127 4.213 4.340 0.001 0.000 0.231 229 R C 2.224 178.583 176.300 0.099 0.000 1.119 229 R CA 1.644 57.779 56.100 0.059 0.000 0.970 229 R CB -0.142 30.170 30.300 0.020 0.000 0.864 229 R HN 0.359 nan 8.270 nan 0.000 0.440 230 V N -2.003 117.976 119.914 0.108 0.000 2.649 230 V HA -0.078 4.043 4.120 0.001 0.000 0.248 230 V C 1.991 178.282 176.094 0.329 0.000 1.054 230 V CA 1.187 63.572 62.300 0.143 0.000 1.073 230 V CB -1.032 30.777 31.823 -0.023 0.000 0.699 230 V HN 0.506 nan 8.190 nan 0.000 0.463 231 W N 2.068 123.502 121.300 0.223 0.000 2.425 231 W HA -0.034 4.626 4.660 0.000 0.000 0.277 231 W C 1.334 177.967 176.519 0.190 0.000 1.231 231 W CA 1.354 58.867 57.345 0.280 0.000 1.248 231 W CB -0.053 29.568 29.460 0.268 0.000 1.117 231 W HN 0.381 nan 8.180 nan 0.000 0.568 232 K N 1.997 122.476 120.400 0.132 0.000 3.540 232 K HA -0.295 4.026 4.320 0.001 0.000 0.274 232 K C 0.048 176.532 176.600 -0.193 0.000 0.890 232 K CA 0.979 57.252 56.287 -0.024 0.000 0.701 232 K CB -1.731 30.762 32.500 -0.012 0.000 1.523 232 K HN 0.429 nan 8.250 nan 0.000 0.450 233 N N -1.325 117.280 118.700 -0.158 0.000 2.721 233 N HA -0.232 4.509 4.740 0.001 0.000 0.249 233 N C 0.602 175.860 175.510 -0.420 0.000 1.072 233 N CA 1.539 54.492 53.050 -0.163 0.000 0.710 233 N CB -1.462 36.979 38.487 -0.076 0.000 0.993 233 N HN 0.964 nan 8.380 nan 0.000 0.547 234 G N -1.548 106.530 108.800 -1.204 0.000 2.157 234 G HA2 -0.316 3.645 3.960 0.001 0.000 0.248 234 G HA3 -0.316 3.645 3.960 0.001 0.000 0.248 234 G C 0.584 175.013 174.900 -0.785 0.000 0.979 234 G CA 0.356 44.722 45.100 -1.223 0.000 0.650 234 G HN 0.318 nan 8.290 nan 0.000 0.529 235 L N -0.115 120.761 121.223 -0.579 0.000 2.592 235 L HA 0.396 4.737 4.340 0.001 0.000 0.227 235 L C 1.108 177.833 176.870 -0.242 0.000 1.127 235 L CA -0.356 54.298 54.840 -0.309 0.000 0.884 235 L CB -0.394 41.556 42.059 -0.182 0.000 1.065 235 L HN 0.418 nan 8.230 nan 0.000 0.457 236 Y N 1.792 121.838 120.300 -0.423 0.000 2.442 236 Y HA 0.219 4.770 4.550 0.001 0.000 0.330 236 Y C 0.251 176.093 175.900 -0.098 0.000 1.129 236 Y CA -0.289 57.718 58.100 -0.154 0.000 1.365 236 Y CB 0.227 38.726 38.460 0.064 0.000 1.233 236 Y HN -0.098 nan 8.280 nan 0.000 0.529 237 K N 5.176 125.042 120.400 -0.890 0.000 2.274 237 K HA 0.707 5.027 4.320 0.001 0.000 0.262 237 K C -0.286 175.780 176.600 -0.890 0.000 0.961 237 K CA -0.220 55.687 56.287 -0.633 0.000 0.833 237 K CB 1.351 33.645 32.500 -0.342 0.000 1.102 237 K HN 1.001 nan 8.250 nan 0.000 0.436 238 G N 0.641 109.174 108.800 -0.445 0.000 0.000 238 G HA2 0.009 3.970 3.960 0.001 0.000 0.000 238 G HA3 0.009 3.970 3.960 0.001 0.000 0.000 238 G C -0.946 174.014 174.900 0.101 0.000 0.000 238 G CA -0.610 44.401 45.100 -0.149 0.000 0.000 238 G HN 0.526 nan 8.290 nan 0.000 0.000 239 S N -1.234 114.569 115.700 0.171 0.000 2.738 239 S HA 0.593 5.063 4.470 0.001 0.000 0.284 239 S C 1.022 175.762 174.600 0.232 0.000 1.146 239 S CA -0.214 58.085 58.200 0.165 0.000 0.997 239 S CB 1.150 64.440 63.200 0.150 0.000 1.081 239 S HN 0.630 nan 8.310 nan 0.000 0.553 240 Y N 0.795 121.190 120.300 0.158 0.000 2.181 240 Y HA -0.075 4.476 4.550 0.001 0.000 0.288 240 Y C 2.898 178.983 175.900 0.309 0.000 1.146 240 Y CA 1.769 60.017 58.100 0.246 0.000 1.164 240 Y CB -0.288 38.260 38.460 0.147 0.000 0.982 240 Y HN 0.582 nan 8.280 nan 0.000 0.515 241 R N -0.631 120.011 120.500 0.236 0.000 2.083 241 R HA -0.157 4.184 4.340 0.001 0.000 0.237 241 R C 2.372 178.726 176.300 0.090 0.000 1.137 241 R CA 1.721 57.757 56.100 -0.106 0.000 0.951 241 R CB -0.674 29.512 30.300 -0.190 0.000 0.851 241 R HN 0.195 nan 8.270 nan 0.000 0.434 242 S N 0.720 116.533 115.700 0.188 0.000 2.382 242 S HA -0.144 4.327 4.470 0.001 0.000 0.228 242 S C 1.514 176.315 174.600 0.335 0.000 1.027 242 S CA 1.046 59.395 58.200 0.249 0.000 0.991 242 S CB -0.319 63.063 63.200 0.303 0.000 0.823 242 S HN 0.242 nan 8.310 nan 0.000 0.469 243 F N 2.336 122.395 119.950 0.180 0.000 2.075 243 F HA -0.149 4.378 4.527 0.001 0.000 0.297 243 F C 2.271 178.108 175.800 0.062 0.000 1.113 243 F CA 1.964 59.925 58.000 -0.065 0.000 1.218 243 F CB -1.040 37.917 39.000 -0.072 0.000 0.984 243 F HN 0.297 nan 8.300 nan 0.000 0.472 244 H N 0.243 119.387 119.070 0.123 0.000 2.290 244 H HA -0.125 4.431 4.556 0.001 0.000 0.298 244 H C 2.207 177.533 175.328 -0.003 0.000 1.087 244 H CA 2.479 58.570 56.048 0.072 0.000 1.291 244 H CB -0.299 29.605 29.762 0.237 0.000 1.369 244 H HN 0.239 nan 8.280 nan 0.000 0.492 245 K N -0.238 120.098 120.400 -0.106 0.000 2.103 245 K HA -0.084 4.236 4.320 0.001 0.000 0.207 245 K C 2.360 178.890 176.600 -0.116 0.000 1.048 245 K CA 0.986 57.183 56.287 -0.151 0.000 0.930 245 K CB -0.113 32.369 32.500 -0.031 0.000 0.716 245 K HN 0.403 nan 8.250 nan 0.000 0.444 246 A N 1.127 123.910 122.820 -0.063 0.000 1.969 246 A HA -0.083 4.237 4.320 0.001 0.000 0.218 246 A C 2.034 179.553 177.584 -0.109 0.000 1.169 246 A CA 1.039 53.050 52.037 -0.042 0.000 0.635 246 A CB -0.385 18.632 19.000 0.028 0.000 0.810 246 A HN 0.144 nan 8.150 nan 0.000 0.445 247 I N 0.057 120.509 120.570 -0.196 0.000 2.206 247 I HA -0.174 3.997 4.170 0.001 0.000 0.239 247 I C 2.559 178.617 176.117 -0.099 0.000 1.078 247 I CA 1.362 62.567 61.300 -0.158 0.000 1.367 247 I CB -0.470 37.433 38.000 -0.161 0.000 1.078 247 I HN 0.294 nan 8.210 nan 0.000 0.413 248 V N -0.255 119.553 119.914 -0.177 0.000 2.453 248 V HA -0.286 3.834 4.120 0.001 0.000 0.252 248 V C 2.560 178.607 176.094 -0.078 0.000 1.068 248 V CA 1.774 63.990 62.300 -0.141 0.000 1.070 248 V CB -0.962 30.713 31.823 -0.247 0.000 0.664 248 V HN 0.297 nan 8.190 nan 0.000 0.461 249 R N 0.846 121.299 120.500 -0.078 0.000 2.127 249 R HA 0.028 4.369 4.340 0.001 0.000 0.238 249 R C 1.657 177.945 176.300 -0.019 0.000 1.134 249 R CA 1.186 57.262 56.100 -0.040 0.000 0.975 249 R CB -0.414 29.869 30.300 -0.029 0.000 0.865 249 R HN 0.702 nan 8.270 nan 0.000 0.447 253 P HA -0.152 nan 4.420 nan 0.000 0.221 253 P C 0.692 177.999 177.300 0.012 0.000 1.145 253 P CA 1.345 64.451 63.100 0.010 0.000 0.795 253 P CB 0.147 31.845 31.700 -0.004 0.000 0.775 254 D N -1.150 119.274 120.400 0.041 0.000 2.340 254 D HA -0.054 4.586 4.640 0.001 0.000 0.220 254 D C 0.607 176.988 176.300 0.134 0.000 1.039 254 D CA 0.209 54.248 54.000 0.065 0.000 0.866 254 D CB 0.034 40.896 40.800 0.103 0.000 0.913 254 D HN 0.258 nan 8.370 nan 0.000 0.523 255 Q N 0.362 120.225 119.800 0.105 0.000 2.483 255 Q HA 0.267 4.607 4.340 0.001 0.000 0.245 255 Q C -1.637 174.401 176.000 0.064 0.000 0.902 255 Q CA -0.307 55.559 55.803 0.106 0.000 0.767 255 Q CB 1.537 30.359 28.738 0.139 0.000 1.341 255 Q HN -0.124 nan 8.270 nan 0.000 0.453 256 T N 5.516 120.094 114.554 0.041 0.000 2.815 256 T HA 0.453 4.804 4.350 0.001 0.000 0.289 256 T C -2.638 172.065 174.700 0.006 0.000 1.000 256 T CA -1.264 60.849 62.100 0.022 0.000 0.958 256 T CB 1.375 70.257 68.868 0.023 0.000 0.944 256 T HN 0.393 nan 8.240 nan 0.000 0.442 257 P HA 0.079 nan 4.420 nan 0.000 0.269 257 P C -0.450 176.936 177.300 0.142 0.000 1.209 257 P CA -0.359 62.666 63.100 -0.124 0.000 0.776 257 P CB 0.905 32.387 31.700 -0.363 0.000 0.876 258 N N 1.470 120.205 118.700 0.059 0.000 2.417 258 N HA 0.328 5.069 4.740 0.001 0.000 0.300 258 N C -1.431 174.066 175.510 -0.022 0.000 1.102 258 N CA -0.577 52.536 53.050 0.105 0.000 0.886 258 N CB 0.731 39.241 38.487 0.038 0.000 1.203 258 N HN 0.241 nan 8.380 nan 0.000 0.496 259 F N 4.201 123.974 119.950 -0.295 0.000 2.359 259 F HA 0.424 4.952 4.527 0.001 0.000 0.369 259 F C -1.465 174.276 175.800 -0.097 0.000 1.084 259 F CA -0.770 56.974 58.000 -0.427 0.000 1.096 259 F CB 0.163 38.642 39.000 -0.870 0.000 1.335 259 F HN 0.319 nan 8.300 nan 0.000 0.457 260 F N 4.885 124.624 119.950 -0.351 0.000 2.458 260 F HA 0.582 5.109 4.527 0.001 0.000 0.336 260 F C -0.285 175.326 175.800 -0.316 0.000 1.114 260 F CA -0.539 57.325 58.000 -0.226 0.000 0.987 260 F CB 1.425 40.331 39.000 -0.156 0.000 1.130 260 F HN 0.418 nan 8.300 nan 0.000 0.458 261 T N 3.030 117.085 114.554 -0.831 0.000 2.829 261 T HA 0.937 5.287 4.350 0.001 0.000 0.280 261 T C -0.672 173.539 174.700 -0.815 0.000 0.999 261 T CA -0.501 61.213 62.100 -0.644 0.000 0.983 261 T CB 1.587 70.239 68.868 -0.360 0.000 0.968 261 T HN 0.928 nan 8.240 nan 0.000 0.446 262 A N 1.525 124.053 122.820 -0.487 0.000 2.552 262 A HA 1.055 5.376 4.320 0.001 0.000 0.288 262 A C 0.605 178.075 177.584 -0.190 0.000 1.193 262 A CA -0.205 51.615 52.037 -0.360 0.000 0.713 262 A CB 0.893 19.732 19.000 -0.269 0.000 1.305 262 A HN 2.382 nan 8.150 nan 0.000 0.424 263 G N -0.828 107.892 108.800 -0.133 0.000 2.598 263 G HA2 0.020 3.980 3.960 0.001 0.000 0.244 263 G HA3 0.020 3.980 3.960 0.001 0.000 0.244 263 G C 0.078 174.937 174.900 -0.069 0.000 1.302 263 G CA -0.041 45.010 45.100 -0.082 0.000 0.903 263 G HN 1.658 nan 8.290 nan 0.000 0.575 264 T N 4.709 119.236 114.554 -0.046 0.000 2.769 264 T HA 0.465 4.816 4.350 0.001 0.000 0.293 264 T C -1.519 173.165 174.700 -0.028 0.000 0.931 264 T CA 0.327 62.407 62.100 -0.033 0.000 1.139 264 T CB 1.027 69.882 68.868 -0.021 0.000 0.881 264 T HN 0.656 nan 8.240 nan 0.000 0.532 265 P HA 0.074 nan 4.420 nan 0.000 0.265 265 P C -0.565 176.746 177.300 0.018 0.000 1.187 265 P CA 0.113 63.204 63.100 -0.014 0.000 0.766 265 P CB 0.602 32.290 31.700 -0.020 0.000 0.820 266 D N 3.842 124.274 120.400 0.053 0.000 2.472 266 D HA 0.132 4.773 4.640 0.001 0.000 0.248 266 D C -1.585 174.783 176.300 0.114 0.000 1.271 266 D CA -1.876 52.181 54.000 0.094 0.000 0.888 266 D CB 0.962 41.846 40.800 0.140 0.000 1.337 266 D HN 0.112 nan 8.370 nan 0.000 0.526 267 P HA -0.119 nan 4.420 nan 0.000 0.219 267 P C 1.193 178.546 177.300 0.088 0.000 1.146 267 P CA 0.634 63.772 63.100 0.063 0.000 0.808 267 P CB 0.411 32.137 31.700 0.044 0.000 0.779 268 A N -0.460 122.426 122.820 0.111 0.000 1.930 268 A HA -0.163 4.157 4.320 0.001 0.000 0.217 268 A C 2.067 179.774 177.584 0.205 0.000 1.175 268 A CA 1.060 53.176 52.037 0.131 0.000 0.627 268 A CB -1.629 17.439 19.000 0.114 0.000 0.815 268 A HN 0.136 nan 8.150 nan 0.000 0.443 269 F N 0.374 120.347 119.950 0.037 0.000 2.113 269 F HA -0.055 4.473 4.527 0.001 0.000 0.297 269 F C 1.563 177.390 175.800 0.045 0.000 1.103 269 F CA 1.180 59.195 58.000 0.026 0.000 1.248 269 F CB -0.563 38.407 39.000 -0.050 0.000 0.999 269 F HN 0.119 nan 8.300 nan 0.000 0.475 270 L N 0.200 121.307 121.223 -0.194 0.000 2.456 270 L HA -0.084 4.257 4.340 0.001 0.000 0.224 270 L C 1.924 178.846 176.870 0.086 0.000 1.148 270 L CA 1.302 56.022 54.840 -0.200 0.000 0.825 270 L CB -1.039 40.988 42.059 -0.053 0.000 0.937 270 L HN 0.001 nan 8.230 nan 0.000 0.450 271 K N -1.149 119.318 120.400 0.112 0.000 2.379 271 K HA 0.119 4.439 4.320 0.001 0.000 0.194 271 K C 0.798 177.497 176.600 0.165 0.000 1.031 271 K CA 0.187 56.552 56.287 0.130 0.000 1.037 271 K CB 0.220 32.779 32.500 0.098 0.000 0.824 271 K HN 0.353 nan 8.250 nan 0.000 0.516 272 Q N 0.139 120.079 119.800 0.233 0.000 2.526 272 Q HA 0.102 4.442 4.340 0.001 0.000 0.207 272 Q C -0.184 175.899 176.000 0.137 0.000 1.078 272 Q CA -0.229 55.713 55.803 0.231 0.000 1.041 272 Q CB 0.400 29.349 28.738 0.352 0.000 1.228 272 Q HN -0.003 nan 8.270 nan 0.000 0.603 273 R N 1.489 122.027 120.500 0.065 0.000 2.438 273 R HA 0.050 4.390 4.340 0.001 0.000 0.287 273 R C -1.500 174.559 176.300 -0.401 0.000 1.077 273 R CA -1.419 54.650 56.100 -0.053 0.000 1.034 273 R CB 0.433 30.779 30.300 0.076 0.000 0.993 273 R HN 0.400 nan 8.270 nan 0.000 0.459 274 P HA -0.229 nan 4.420 nan 0.000 0.224 274 P C -0.069 176.430 177.300 -1.334 0.000 1.154 274 P CA 1.803 63.885 63.100 -1.696 0.000 0.868 274 P CB 0.030 30.680 31.700 -1.750 0.000 0.782 275 F N -1.750 118.045 119.950 -0.257 0.000 2.810 275 F HA 0.215 4.742 4.527 0.001 0.000 0.353 275 F C 0.657 176.603 175.800 0.244 0.000 1.227 275 F CA -0.515 57.515 58.000 0.049 0.000 1.210 275 F CB -0.337 38.569 39.000 -0.156 0.000 1.039 275 F HN -0.366 nan 8.300 nan 0.000 0.509 276 T N 0.647 115.397 114.554 0.328 0.000 2.888 276 T HA 0.187 4.538 4.350 0.001 0.000 0.301 276 T C 1.236 176.071 174.700 0.225 0.000 1.001 276 T CA 0.215 62.477 62.100 0.270 0.000 1.147 276 T CB 2.023 71.032 68.868 0.234 0.000 0.931 276 T HN 0.029 nan 8.240 nan 0.000 0.541 277 V N 3.167 123.125 119.914 0.072 0.000 2.911 277 V HA 0.275 4.395 4.120 0.001 0.000 0.237 277 V C 0.512 176.600 176.094 -0.009 0.000 1.156 277 V CA 0.535 62.788 62.300 -0.077 0.000 1.180 277 V CB 0.091 31.744 31.823 -0.284 0.000 0.932 277 V HN 0.653 nan 8.190 nan 0.000 0.483 278 L N 1.562 122.797 121.223 0.019 0.000 2.342 278 L HA 0.477 4.818 4.340 0.001 0.000 0.276 278 L C 0.085 176.990 176.870 0.058 0.000 0.997 278 L CA -0.471 54.387 54.840 0.030 0.000 0.838 278 L CB 1.778 43.846 42.059 0.015 0.000 1.224 278 L HN 0.145 nan 8.230 nan 0.000 0.416 279 E N 0.000 120.240 120.200 0.067 0.000 2.725 279 E HA 0.000 4.350 4.350 0.001 0.000 0.291 279 E CA 0.000 56.446 56.400 0.076 0.000 0.976 279 E CB 0.000 29.744 29.700 0.073 0.000 0.812 279 E HN 0.000 nan 8.360 nan 0.000 0.440