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 3cxr_1_A DATA FIRST_RESID 4 DATA SEQUENCE QFSLDQFSLK GKIALVTGAS YGIGFAIASA YAKAGATIVF NDINQELVDR DATA SEQUENCE GMAAYKAAGI NAHGYVCDVT DEDGIQAMVA QIESEVGIID ILVNNAGIIR DATA SEQUENCE RVPMIEMTAA QFRQVIDIDL NAPFIVSKAV IPSMIKKGHG KIINICSMMS DATA SEQUENCE ELGRETVSAY AAAKGGLKML TKNIASEYGE ANIQCNGIGP GYIATPQTAP DATA SEQUENCE LRELXXXXXX HPFDQFIIAK TPAARWGEAE DLMGPAVFLA SDASNFVNGH DATA SEQUENCE ILYVDGGILA YIGKQP 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.043 176.000 0.072 0.000 1.003 4 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 4 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 5 F N 1.806 121.749 119.950 -0.011 0.000 2.595 5 F HA 0.362 4.894 4.527 0.008 0.000 0.359 5 F C -0.044 175.758 175.800 0.003 0.000 1.147 5 F CA 1.054 59.048 58.000 -0.010 0.000 1.341 5 F CB 0.932 39.934 39.000 0.002 0.000 1.104 5 F HN 0.338 nan 8.300 nan 0.000 0.603 6 S N 5.289 120.392 115.700 -0.994 0.000 2.546 6 S HA 0.398 4.871 4.470 0.005 0.000 0.274 6 S C 0.458 174.493 174.600 -0.943 0.000 1.121 6 S CA -0.903 56.896 58.200 -0.669 0.000 0.887 6 S CB 1.192 64.194 63.200 -0.330 0.000 1.094 6 S HN 0.800 nan 8.310 nan 0.000 0.474 7 L N 2.339 123.358 121.223 -0.340 0.000 2.265 7 L HA -0.058 4.285 4.340 0.005 0.000 0.215 7 L C 1.422 178.312 176.870 0.034 0.000 1.117 7 L CA 0.878 55.736 54.840 0.029 0.000 0.782 7 L CB -0.345 41.825 42.059 0.185 0.000 0.914 7 L HN 0.667 nan 8.230 nan 0.000 0.441 8 D N -0.060 120.277 120.400 -0.106 0.000 2.271 8 D HA -0.218 4.425 4.640 0.005 0.000 0.207 8 D C 2.160 178.387 176.300 -0.120 0.000 0.983 8 D CA 0.920 54.873 54.000 -0.079 0.000 0.878 8 D CB -0.065 40.676 40.800 -0.099 0.000 0.920 8 D HN 0.456 nan 8.370 nan 0.000 0.479 9 Q N -0.949 118.681 119.800 -0.282 0.000 2.226 9 Q HA -0.121 4.222 4.340 0.005 0.000 0.204 9 Q C 1.478 177.307 176.000 -0.285 0.000 0.975 9 Q CA 0.774 56.378 55.803 -0.333 0.000 0.866 9 Q CB -0.094 28.345 28.738 -0.497 0.000 0.915 9 Q HN 0.374 nan 8.270 nan 0.000 0.440 10 F N 0.029 119.990 119.950 0.019 0.000 2.710 10 F HA 0.048 4.576 4.527 0.002 0.000 0.298 10 F C 1.364 177.173 175.800 0.015 0.000 1.137 10 F CA -0.009 58.030 58.000 0.065 0.000 1.444 10 F CB 0.108 39.172 39.000 0.107 0.000 1.111 10 F HN -0.197 nan 8.300 nan 0.000 0.580 11 S N 0.921 116.700 115.700 0.132 0.000 2.549 11 S HA 0.212 4.686 4.470 0.005 0.000 0.279 11 S C 0.641 175.245 174.600 0.005 0.000 1.321 11 S CA -0.456 57.782 58.200 0.063 0.000 1.054 11 S CB 0.434 63.654 63.200 0.034 0.000 0.899 11 S HN 0.288 nan 8.310 nan 0.000 0.497 12 L N 3.717 124.929 121.223 -0.018 0.000 2.741 12 L HA 0.314 4.657 4.340 0.005 0.000 0.237 12 L C 0.995 177.840 176.870 -0.042 0.000 1.178 12 L CA -0.244 54.556 54.840 -0.068 0.000 0.973 12 L CB -0.350 41.622 42.059 -0.144 0.000 1.255 12 L HN 0.641 nan 8.230 nan 0.000 0.498 13 K N 1.302 121.691 120.400 -0.019 0.000 2.484 13 K HA 0.139 4.462 4.320 0.005 0.000 0.280 13 K C 1.225 177.815 176.600 -0.016 0.000 1.013 13 K CA 1.048 57.328 56.287 -0.011 0.000 1.029 13 K CB 0.348 32.846 32.500 -0.004 0.000 0.902 13 K HN 0.268 nan 8.250 nan 0.000 0.481 14 G N 2.981 111.774 108.800 -0.012 0.000 2.162 14 G HA2 -0.287 3.677 3.960 0.005 0.000 0.260 14 G HA3 -0.287 3.677 3.960 0.005 0.000 0.260 14 G C -0.361 174.526 174.900 -0.023 0.000 0.976 14 G CA 0.493 45.585 45.100 -0.014 0.000 0.655 14 G HN 0.599 nan 8.290 nan 0.000 0.533 15 K N -0.437 119.943 120.400 -0.034 0.000 2.156 15 K HA 0.735 5.058 4.320 0.005 0.000 0.250 15 K C -0.066 176.509 176.600 -0.042 0.000 0.955 15 K CA -0.876 55.381 56.287 -0.050 0.000 0.855 15 K CB 1.756 34.207 32.500 -0.081 0.000 1.101 15 K HN 0.162 nan 8.250 nan 0.000 0.434 16 I N 1.814 122.357 120.570 -0.045 0.000 2.354 16 I HA 0.318 4.491 4.170 0.005 0.000 0.292 16 I C -0.481 175.624 176.117 -0.021 0.000 0.989 16 I CA -0.550 60.733 61.300 -0.028 0.000 1.188 16 I CB 1.800 39.775 38.000 -0.041 0.000 1.342 16 I HN 0.595 nan 8.210 nan 0.000 0.457 17 A N 6.852 129.689 122.820 0.027 0.000 2.331 17 A HA 0.718 5.041 4.320 0.005 0.000 0.320 17 A C -1.104 176.537 177.584 0.095 0.000 1.138 17 A CA -0.512 51.572 52.037 0.079 0.000 0.790 17 A CB 1.267 20.396 19.000 0.215 0.000 1.206 17 A HN 0.601 nan 8.150 nan 0.000 0.470 18 L N 3.853 125.119 121.223 0.073 0.000 2.265 18 L HA 0.648 4.992 4.340 0.005 0.000 0.289 18 L C -0.977 175.949 176.870 0.094 0.000 1.033 18 L CA -0.097 54.788 54.840 0.075 0.000 0.814 18 L CB 1.345 43.414 42.059 0.017 0.000 1.203 18 L HN 0.360 nan 8.230 nan 0.000 0.423 19 V N 4.124 124.111 119.914 0.123 0.000 2.350 19 V HA 0.394 4.518 4.120 0.005 0.000 0.285 19 V C 0.405 176.582 176.094 0.140 0.000 1.014 19 V CA -0.429 61.927 62.300 0.093 0.000 0.831 19 V CB 1.335 33.178 31.823 0.033 0.000 1.000 19 V HN 0.885 nan 8.190 nan 0.000 0.433 20 T N 1.130 115.740 114.554 0.092 0.000 2.919 20 T HA 0.456 4.809 4.350 0.005 0.000 0.302 20 T C 1.220 175.984 174.700 0.106 0.000 1.031 20 T CA 0.451 62.611 62.100 0.099 0.000 1.127 20 T CB 1.152 70.050 68.868 0.051 0.000 0.952 20 T HN 1.864 nan 8.240 nan 0.000 0.540 21 G N 1.815 110.703 108.800 0.147 0.000 2.258 21 G HA2 -0.091 3.872 3.960 0.005 0.000 0.274 21 G HA3 -0.091 3.872 3.960 0.005 0.000 0.274 21 G C 0.544 175.491 174.900 0.079 0.000 1.021 21 G CA 0.005 45.173 45.100 0.114 0.000 0.798 21 G HN 1.671 nan 8.290 nan 0.000 0.507 22 A N 0.255 123.191 122.820 0.194 0.000 2.648 22 A HA 0.620 4.943 4.320 0.005 0.000 0.269 22 A C 1.997 179.558 177.584 -0.039 0.000 1.392 22 A CA 1.268 53.350 52.037 0.076 0.000 1.019 22 A CB -0.434 18.633 19.000 0.111 0.000 1.009 22 A HN 1.511 nan 8.150 nan 0.000 0.565 23 S N -0.492 115.214 115.700 0.010 0.000 2.428 23 S HA 0.165 4.638 4.470 0.005 0.000 0.230 23 S C 0.517 175.102 174.600 -0.025 0.000 1.014 23 S CA 0.927 59.138 58.200 0.018 0.000 0.957 23 S CB -0.564 62.799 63.200 0.273 0.000 0.784 23 S HN 1.077 nan 8.310 nan 0.000 0.499 24 Y N -2.953 117.285 120.300 -0.104 0.000 2.871 24 Y HA 0.636 5.189 4.550 0.005 0.000 0.331 24 Y C 0.582 176.471 175.900 -0.018 0.000 1.378 24 Y CA -1.126 56.851 58.100 -0.204 0.000 1.079 24 Y CB 0.387 38.714 38.460 -0.222 0.000 1.441 24 Y HN 0.471 nan 8.280 nan 0.000 0.446 25 G N 1.025 109.915 108.800 0.150 0.000 2.552 25 G HA2 -0.278 3.685 3.960 0.005 0.000 0.265 25 G HA3 -0.278 3.685 3.960 0.005 0.000 0.265 25 G C 0.352 175.286 174.900 0.058 0.000 1.234 25 G CA 0.378 45.534 45.100 0.094 0.000 0.944 25 G HN 0.971 nan 8.290 nan 0.000 0.568 26 I N 1.922 122.502 120.570 0.017 0.000 2.163 26 I HA -0.113 4.060 4.170 0.005 0.000 0.243 26 I C 3.189 179.300 176.117 -0.010 0.000 1.085 26 I CA 2.630 63.941 61.300 0.019 0.000 1.347 26 I CB -2.078 35.934 38.000 0.021 0.000 1.044 26 I HN 0.788 nan 8.210 nan 0.000 0.408 27 G N 0.230 109.007 108.800 -0.038 0.000 2.440 27 G HA2 -0.325 3.638 3.960 0.005 0.000 0.218 27 G HA3 -0.325 3.638 3.960 0.005 0.000 0.218 27 G C 1.764 176.649 174.900 -0.025 0.000 1.154 27 G CA 0.669 45.742 45.100 -0.046 0.000 0.767 27 G HN 0.343 nan 8.290 nan 0.000 0.552 28 F N 2.383 122.255 119.950 -0.131 0.000 2.102 28 F HA 0.048 4.579 4.527 0.006 0.000 0.298 28 F C 2.801 178.547 175.800 -0.090 0.000 1.105 28 F CA 1.489 59.402 58.000 -0.144 0.000 1.239 28 F CB -0.269 38.575 39.000 -0.261 0.000 0.991 28 F HN 0.228 nan 8.300 nan 0.000 0.474 29 A N 0.735 123.563 122.820 0.013 0.000 1.902 29 A HA -0.155 4.168 4.320 0.005 0.000 0.217 29 A C 2.172 179.662 177.584 -0.157 0.000 1.181 29 A CA 1.831 53.834 52.037 -0.055 0.000 0.623 29 A CB -0.975 18.050 19.000 0.043 0.000 0.818 29 A HN 0.412 nan 8.150 nan 0.000 0.443 30 I N -0.038 120.420 120.570 -0.187 0.000 2.202 30 I HA -0.202 3.971 4.170 0.005 0.000 0.242 30 I C 2.949 178.755 176.117 -0.520 0.000 1.091 30 I CA 1.366 62.458 61.300 -0.346 0.000 1.368 30 I CB -1.703 36.066 38.000 -0.385 0.000 1.058 30 I HN 0.354 nan 8.210 nan 0.000 0.410 31 A N 0.328 122.922 122.820 -0.377 0.000 1.902 31 A HA -0.180 4.143 4.320 0.005 0.000 0.217 31 A C 2.594 180.088 177.584 -0.149 0.000 1.181 31 A CA 2.125 54.010 52.037 -0.253 0.000 0.623 31 A CB -0.781 18.153 19.000 -0.111 0.000 0.818 31 A HN 0.423 nan 8.150 nan 0.000 0.443 32 S N -0.154 115.404 115.700 -0.237 0.000 2.368 32 S HA -0.063 4.410 4.470 0.005 0.000 0.225 32 S C 2.321 176.886 174.600 -0.057 0.000 1.030 32 S CA 1.231 59.315 58.200 -0.194 0.000 0.999 32 S CB -0.489 62.486 63.200 -0.374 0.000 0.844 32 S HN 0.812 nan 8.310 nan 0.000 0.459 33 A N 0.825 123.619 122.820 -0.043 0.000 1.902 33 A HA -0.104 4.220 4.320 0.005 0.000 0.217 33 A C 1.914 179.621 177.584 0.205 0.000 1.181 33 A CA 1.382 53.459 52.037 0.067 0.000 0.623 33 A CB -0.917 18.127 19.000 0.073 0.000 0.818 33 A HN 0.483 nan 8.150 nan 0.000 0.443 34 Y N -0.057 120.235 120.300 -0.013 0.000 2.128 34 Y HA -0.193 4.360 4.550 0.005 0.000 0.284 34 Y C 3.039 178.933 175.900 -0.009 0.000 1.154 34 Y CA 0.451 58.548 58.100 -0.006 0.000 1.149 34 Y CB -1.340 37.111 38.460 -0.016 0.000 0.976 34 Y HN 0.349 nan 8.280 nan 0.000 0.505 35 A N 0.317 123.223 122.820 0.142 0.000 1.883 35 A HA -0.206 4.118 4.320 0.005 0.000 0.217 35 A C 2.296 179.915 177.584 0.058 0.000 1.186 35 A CA 1.940 54.017 52.037 0.066 0.000 0.624 35 A CB -0.474 18.542 19.000 0.026 0.000 0.822 35 A HN 0.220 nan 8.150 nan 0.000 0.444 36 K N -0.073 120.363 120.400 0.060 0.000 2.209 36 K HA -0.031 4.292 4.320 0.005 0.000 0.204 36 K C 1.854 178.488 176.600 0.056 0.000 1.048 36 K CA 1.220 57.538 56.287 0.052 0.000 0.940 36 K CB -0.704 31.823 32.500 0.045 0.000 0.729 36 K HN 0.487 nan 8.250 nan 0.000 0.451 37 A N 0.008 122.872 122.820 0.073 0.000 2.238 37 A HA 0.272 4.596 4.320 0.005 0.000 0.208 37 A C 1.394 178.998 177.584 0.034 0.000 1.177 37 A CA 1.099 53.172 52.037 0.060 0.000 0.804 37 A CB -0.154 18.889 19.000 0.071 0.000 0.823 37 A HN 0.386 nan 8.150 nan 0.000 0.482 38 G N -2.408 106.411 108.800 0.032 0.000 2.211 38 G HA2 0.163 4.126 3.960 0.005 0.000 0.201 38 G HA3 0.163 4.126 3.960 0.005 0.000 0.201 38 G C 0.425 175.331 174.900 0.011 0.000 0.997 38 G CA 0.054 45.166 45.100 0.019 0.000 0.652 38 G HN 1.449 nan 8.290 nan 0.000 0.500 39 A N 0.338 123.166 122.820 0.013 0.000 2.351 39 A HA 0.705 5.028 4.320 0.005 0.000 0.257 39 A C 0.640 178.244 177.584 0.033 0.000 1.087 39 A CA 0.957 52.998 52.037 0.007 0.000 0.798 39 A CB 0.407 19.404 19.000 -0.004 0.000 1.033 39 A HN 0.691 nan 8.150 nan 0.000 0.488 40 T N 2.096 116.670 114.554 0.033 0.000 2.817 40 T HA 0.452 4.806 4.350 0.005 0.000 0.293 40 T C -0.041 174.704 174.700 0.076 0.000 0.964 40 T CA 0.346 62.485 62.100 0.065 0.000 1.085 40 T CB 0.066 68.970 68.868 0.060 0.000 0.921 40 T HN 0.383 nan 8.240 nan 0.000 0.502 41 I N 3.595 124.215 120.570 0.082 0.000 2.336 41 I HA 0.424 4.597 4.170 0.005 0.000 0.292 41 I C -0.324 175.882 176.117 0.149 0.000 0.991 41 I CA -0.756 60.570 61.300 0.043 0.000 1.227 41 I CB 1.373 39.271 38.000 -0.170 0.000 1.366 41 I HN 0.258 nan 8.210 nan 0.000 0.466 42 V N 7.125 127.140 119.914 0.169 0.000 2.769 42 V HA 0.602 4.726 4.120 0.005 0.000 0.312 42 V C -0.567 175.707 176.094 0.299 0.000 1.061 42 V CA -0.685 61.767 62.300 0.253 0.000 0.931 42 V CB 1.845 33.784 31.823 0.195 0.000 1.010 42 V HN 0.635 nan 8.190 nan 0.000 0.433 43 F N 2.329 122.366 119.950 0.146 0.000 2.668 43 F HA 0.781 5.312 4.527 0.005 0.000 0.309 43 F C -1.037 174.883 175.800 0.200 0.000 1.117 43 F CA -0.861 57.221 58.000 0.135 0.000 0.951 43 F CB 1.909 40.985 39.000 0.126 0.000 1.323 43 F HN 0.535 nan 8.300 nan 0.000 0.451 44 N N 1.153 119.926 118.700 0.122 0.000 2.312 44 N HA 0.625 5.368 4.740 0.005 0.000 0.296 44 N C -2.111 173.497 175.510 0.163 0.000 1.193 44 N CA -0.407 52.656 53.050 0.020 0.000 0.773 44 N CB 2.596 41.116 38.487 0.054 0.000 1.435 44 N HN 0.847 nan 8.380 nan 0.000 0.484 45 D N -0.671 119.792 120.400 0.105 0.000 2.665 45 D HA 0.291 4.934 4.640 0.005 0.000 0.287 45 D C 1.137 177.492 176.300 0.092 0.000 1.266 45 D CA -0.550 53.536 54.000 0.144 0.000 0.830 45 D CB 1.903 42.843 40.800 0.234 0.000 1.356 45 D HN 0.554 nan 8.370 nan 0.000 0.437 46 I N -0.847 119.777 120.570 0.091 0.000 2.493 46 I HA 0.036 4.209 4.170 0.005 0.000 0.254 46 I C 0.298 176.450 176.117 0.058 0.000 1.160 46 I CA 0.526 61.866 61.300 0.067 0.000 1.445 46 I CB -0.445 37.594 38.000 0.065 0.000 1.086 46 I HN 0.233 nan 8.210 nan 0.000 0.433 47 N N -0.777 117.963 118.700 0.067 0.000 2.525 47 N HA 0.175 4.918 4.740 0.005 0.000 0.270 47 N C 0.146 175.689 175.510 0.055 0.000 1.321 47 N CA -0.849 52.233 53.050 0.053 0.000 0.797 47 N CB 0.989 39.505 38.487 0.048 0.000 1.529 47 N HN -0.119 nan 8.380 nan 0.000 0.491 48 Q N -0.150 119.672 119.800 0.038 0.000 2.170 48 Q HA -0.073 4.270 4.340 0.005 0.000 0.203 48 Q C 0.737 176.767 176.000 0.049 0.000 0.976 48 Q CA 1.882 57.704 55.803 0.033 0.000 0.858 48 Q CB -0.115 28.634 28.738 0.018 0.000 0.907 48 Q HN 0.739 nan 8.270 nan 0.000 0.433 49 E N -0.204 120.024 120.200 0.047 0.000 2.058 49 E HA -0.159 4.194 4.350 0.005 0.000 0.194 49 E C 1.866 178.510 176.600 0.073 0.000 0.997 49 E CA 1.320 57.747 56.400 0.045 0.000 0.801 49 E CB -0.295 29.423 29.700 0.030 0.000 0.746 49 E HN 0.340 nan 8.360 nan 0.000 0.450 50 L N -0.060 121.226 121.223 0.105 0.000 2.056 50 L HA -0.150 4.193 4.340 0.005 0.000 0.207 50 L C 2.260 179.277 176.870 0.245 0.000 1.078 50 L CA 0.616 55.558 54.840 0.169 0.000 0.749 50 L CB -0.297 41.880 42.059 0.198 0.000 0.901 50 L HN 0.072 nan 8.230 nan 0.000 0.433 51 V N -0.272 119.774 119.914 0.220 0.000 2.343 51 V HA -0.296 3.828 4.120 0.005 0.000 0.247 51 V C 2.092 178.354 176.094 0.281 0.000 1.051 51 V CA 1.898 64.361 62.300 0.271 0.000 1.036 51 V CB -0.525 31.322 31.823 0.039 0.000 0.654 51 V HN 0.435 nan 8.190 nan 0.000 0.451 52 D N -0.258 120.232 120.400 0.150 0.000 2.117 52 D HA -0.182 4.461 4.640 0.005 0.000 0.197 52 D C 2.243 178.609 176.300 0.111 0.000 0.987 52 D CA 1.442 55.509 54.000 0.112 0.000 0.829 52 D CB -0.342 40.492 40.800 0.057 0.000 0.961 52 D HN 0.374 nan 8.370 nan 0.000 0.460 53 R N 0.608 121.163 120.500 0.090 0.000 2.094 53 R HA -0.134 4.209 4.340 0.005 0.000 0.239 53 R C 2.289 178.594 176.300 0.009 0.000 1.137 53 R CA 2.026 58.141 56.100 0.025 0.000 0.943 53 R CB -0.668 29.636 30.300 0.006 0.000 0.850 53 R HN 0.209 nan 8.270 nan 0.000 0.433 54 G N 0.851 109.720 108.800 0.115 0.000 2.421 54 G HA2 -0.243 3.721 3.960 0.005 0.000 0.216 54 G HA3 -0.243 3.721 3.960 0.005 0.000 0.216 54 G C 1.444 176.461 174.900 0.194 0.000 1.171 54 G CA 0.783 45.876 45.100 -0.012 0.000 0.775 54 G HN 0.178 nan 8.290 nan 0.000 0.543 55 M N 1.259 121.118 119.600 0.431 0.000 2.080 55 M HA -0.063 4.421 4.480 0.005 0.000 0.260 55 M C 3.031 179.464 176.300 0.222 0.000 1.068 55 M CA 1.543 57.079 55.300 0.392 0.000 1.109 55 M CB -1.303 31.463 32.600 0.276 0.000 1.342 55 M HN 0.334 nan 8.290 nan 0.000 0.405 56 A N -0.009 122.881 122.820 0.116 0.000 1.902 56 A HA -0.009 4.314 4.320 0.005 0.000 0.217 56 A C 2.424 180.022 177.584 0.024 0.000 1.181 56 A CA 2.224 54.292 52.037 0.051 0.000 0.623 56 A CB -0.913 18.093 19.000 0.010 0.000 0.818 56 A HN 0.500 nan 8.150 nan 0.000 0.443 57 A N -1.341 121.445 122.820 -0.056 0.000 1.898 57 A HA -0.049 4.274 4.320 0.005 0.000 0.216 57 A C 2.081 179.722 177.584 0.095 0.000 1.181 57 A CA 1.427 53.382 52.037 -0.137 0.000 0.620 57 A CB -0.862 17.771 19.000 -0.611 0.000 0.819 57 A HN 0.608 nan 8.150 nan 0.000 0.442 58 Y N -0.036 120.444 120.300 0.300 0.000 2.128 58 Y HA -0.262 4.291 4.550 0.005 0.000 0.284 58 Y C 2.518 178.475 175.900 0.094 0.000 1.154 58 Y CA 1.970 60.176 58.100 0.178 0.000 1.149 58 Y CB -0.172 38.337 38.460 0.082 0.000 0.976 58 Y HN 0.265 nan 8.280 nan 0.000 0.505 59 K N 0.427 120.959 120.400 0.221 0.000 2.032 59 K HA -0.246 4.077 4.320 0.005 0.000 0.209 59 K C 2.287 178.942 176.600 0.091 0.000 1.048 59 K CA 1.332 57.693 56.287 0.123 0.000 0.927 59 K CB -0.378 32.175 32.500 0.088 0.000 0.712 59 K HN 0.292 nan 8.250 nan 0.000 0.441 60 A N 0.603 123.471 122.820 0.080 0.000 2.019 60 A HA -0.072 4.251 4.320 0.005 0.000 0.219 60 A C 2.027 179.652 177.584 0.068 0.000 1.164 60 A CA 1.771 53.840 52.037 0.054 0.000 0.644 60 A CB -0.482 18.534 19.000 0.026 0.000 0.805 60 A HN 0.458 nan 8.150 nan 0.000 0.449 61 A N -1.672 121.212 122.820 0.105 0.000 2.278 61 A HA 0.440 4.763 4.320 0.005 0.000 0.212 61 A C 1.591 179.224 177.584 0.081 0.000 1.213 61 A CA 0.988 53.084 52.037 0.099 0.000 0.840 61 A CB -1.003 18.073 19.000 0.127 0.000 0.866 61 A HN 1.862 nan 8.150 nan 0.000 0.489 62 G N -0.579 108.268 108.800 0.077 0.000 2.160 62 G HA2 -0.218 3.745 3.960 0.005 0.000 0.244 62 G HA3 -0.218 3.745 3.960 0.005 0.000 0.244 62 G C -0.078 174.859 174.900 0.062 0.000 1.022 62 G CA 0.419 45.555 45.100 0.060 0.000 0.741 62 G HN 0.523 nan 8.290 nan 0.000 0.508 63 I N 0.154 120.779 120.570 0.091 0.000 2.406 63 I HA 0.269 4.442 4.170 0.005 0.000 0.290 63 I C 0.008 176.156 176.117 0.052 0.000 0.999 63 I CA -1.066 60.279 61.300 0.075 0.000 1.124 63 I CB 1.797 39.870 38.000 0.121 0.000 1.289 63 I HN 0.051 nan 8.210 nan 0.000 0.441 64 N N 5.785 124.478 118.700 -0.011 0.000 2.719 64 N HA 0.398 5.142 4.740 0.005 0.000 0.243 64 N C -0.322 175.059 175.510 -0.214 0.000 1.104 64 N CA -0.161 52.838 53.050 -0.086 0.000 0.981 64 N CB 0.575 39.009 38.487 -0.087 0.000 1.290 64 N HN 0.720 nan 8.380 nan 0.000 0.513 65 A N 2.403 125.110 122.820 -0.189 0.000 2.287 65 A HA 0.412 4.736 4.320 0.005 0.000 0.273 65 A C -0.682 176.708 177.584 -0.322 0.000 1.091 65 A CA -0.275 51.624 52.037 -0.230 0.000 0.817 65 A CB 0.209 18.969 19.000 -0.399 0.000 1.069 65 A HN 0.804 nan 8.150 nan 0.000 0.492 66 H N -0.796 118.293 119.070 0.032 0.000 2.587 66 H HA 0.531 5.090 4.556 0.005 0.000 0.325 66 H C 0.425 175.598 175.328 -0.257 0.000 1.012 66 H CA 0.443 56.447 56.048 -0.073 0.000 1.213 66 H CB 1.602 31.387 29.762 0.038 0.000 1.431 66 H HN 0.854 nan 8.280 nan 0.000 0.492 67 G N 2.249 110.752 108.800 -0.494 0.000 2.415 67 G HA2 0.465 4.429 3.960 0.005 0.000 0.327 67 G HA3 0.465 4.429 3.960 0.005 0.000 0.327 67 G C -1.501 172.844 174.900 -0.926 0.000 1.182 67 G CA -0.446 44.066 45.100 -0.980 0.000 0.924 67 G HN 0.431 nan 8.290 nan 0.000 0.470 68 Y N 0.624 120.642 120.300 -0.469 0.000 2.442 68 Y HA 0.412 4.965 4.550 0.005 0.000 0.344 68 Y C 0.040 175.835 175.900 -0.175 0.000 0.976 68 Y CA -0.904 57.060 58.100 -0.228 0.000 1.040 68 Y CB 2.673 41.036 38.460 -0.161 0.000 1.228 68 Y HN 0.345 nan 8.280 nan 0.000 0.451 69 V N 3.033 122.968 119.914 0.036 0.000 2.408 69 V HA 0.413 4.536 4.120 0.005 0.000 0.267 69 V C -0.238 175.884 176.094 0.048 0.000 1.047 69 V CA -0.257 62.060 62.300 0.029 0.000 0.937 69 V CB 0.608 32.442 31.823 0.019 0.000 0.999 69 V HN 0.889 nan 8.190 nan 0.000 0.472 70 C N 4.548 123.873 119.300 0.041 0.000 3.247 70 C HA 0.349 4.812 4.460 0.005 0.000 0.375 70 C C -1.246 173.761 174.990 0.030 0.000 1.102 70 C CA -0.912 58.123 59.018 0.028 0.000 1.227 70 C CB 1.651 29.399 27.740 0.013 0.000 1.586 70 C HN 0.930 nan 8.230 nan 0.000 0.544 71 D N 2.250 122.664 120.400 0.023 0.000 2.249 71 D HA 0.272 4.916 4.640 0.005 0.000 0.246 71 D C 1.316 177.626 176.300 0.016 0.000 1.114 71 D CA 0.010 54.026 54.000 0.026 0.000 0.854 71 D CB 1.827 42.642 40.800 0.025 0.000 1.132 71 D HN 0.673 nan 8.370 nan 0.000 0.461 72 V N 2.064 121.990 119.914 0.020 0.000 2.720 72 V HA -0.140 3.983 4.120 0.005 0.000 0.256 72 V C 1.701 177.800 176.094 0.008 0.000 1.082 72 V CA 2.059 64.365 62.300 0.009 0.000 1.101 72 V CB -1.473 30.360 31.823 0.016 0.000 0.693 72 V HN 0.703 nan 8.190 nan 0.000 0.479 73 T N -2.759 111.807 114.554 0.021 0.000 3.129 73 T HA 0.054 4.407 4.350 0.005 0.000 0.251 73 T C 0.628 175.342 174.700 0.023 0.000 1.117 73 T CA 0.600 62.717 62.100 0.029 0.000 1.034 73 T CB -0.402 68.489 68.868 0.038 0.000 0.968 73 T HN 0.535 nan 8.240 nan 0.000 0.526 74 D N 1.526 121.932 120.400 0.010 0.000 2.456 74 D HA 0.183 4.826 4.640 0.005 0.000 0.219 74 D C 1.018 177.310 176.300 -0.013 0.000 1.126 74 D CA -0.482 53.521 54.000 0.005 0.000 0.890 74 D CB 1.051 41.855 40.800 0.006 0.000 1.025 74 D HN 0.417 nan 8.370 nan 0.000 0.511 75 E N 2.596 122.788 120.200 -0.012 0.000 2.058 75 E HA -0.229 4.124 4.350 0.005 0.000 0.194 75 E C 0.637 177.212 176.600 -0.041 0.000 0.997 75 E CA 1.277 57.654 56.400 -0.038 0.000 0.801 75 E CB 0.274 29.958 29.700 -0.026 0.000 0.746 75 E HN 0.433 nan 8.360 nan 0.000 0.450 76 D N -0.207 120.179 120.400 -0.023 0.000 2.104 76 D HA -0.150 4.494 4.640 0.005 0.000 0.194 76 D C 1.846 178.127 176.300 -0.031 0.000 0.994 76 D CA 1.433 55.419 54.000 -0.024 0.000 0.830 76 D CB -0.806 39.987 40.800 -0.012 0.000 0.959 76 D HN 0.403 nan 8.370 nan 0.000 0.452 77 G N 0.655 109.441 108.800 -0.025 0.000 2.446 77 G HA2 -0.230 3.734 3.960 0.005 0.000 0.217 77 G HA3 -0.230 3.734 3.960 0.005 0.000 0.217 77 G C 1.831 176.703 174.900 -0.047 0.000 1.168 77 G CA 0.461 45.546 45.100 -0.026 0.000 0.771 77 G HN 0.271 nan 8.290 nan 0.000 0.551 78 I N -0.007 120.530 120.570 -0.056 0.000 2.252 78 I HA -0.151 4.022 4.170 0.005 0.000 0.245 78 I C 2.851 178.907 176.117 -0.101 0.000 1.102 78 I CA 1.243 62.495 61.300 -0.081 0.000 1.385 78 I CB -0.132 37.817 38.000 -0.084 0.000 1.064 78 I HN 0.158 nan 8.210 nan 0.000 0.414 79 Q N 0.903 120.650 119.800 -0.090 0.000 2.061 79 Q HA -0.214 4.129 4.340 0.005 0.000 0.204 79 Q C 2.245 178.191 176.000 -0.090 0.000 0.984 79 Q CA 2.436 58.184 55.803 -0.091 0.000 0.846 79 Q CB -0.372 28.323 28.738 -0.072 0.000 0.902 79 Q HN 0.525 nan 8.270 nan 0.000 0.421 80 A N 0.141 122.916 122.820 -0.075 0.000 1.908 80 A HA -0.220 4.104 4.320 0.005 0.000 0.218 80 A C 2.129 179.648 177.584 -0.109 0.000 1.181 80 A CA 1.756 53.749 52.037 -0.073 0.000 0.627 80 A CB -0.724 18.248 19.000 -0.047 0.000 0.818 80 A HN 0.603 nan 8.150 nan 0.000 0.445 81 M N -0.333 119.186 119.600 -0.135 0.000 2.086 81 M HA -0.139 4.344 4.480 0.005 0.000 0.261 81 M C 1.986 178.098 176.300 -0.313 0.000 1.067 81 M CA 2.020 57.177 55.300 -0.240 0.000 1.116 81 M CB -0.256 32.215 32.600 -0.215 0.000 1.348 81 M HN 0.230 nan 8.290 nan 0.000 0.407 82 V N 0.957 120.737 119.914 -0.223 0.000 2.287 82 V HA -0.278 3.845 4.120 0.005 0.000 0.248 82 V C 2.704 178.691 176.094 -0.178 0.000 1.053 82 V CA 1.990 64.169 62.300 -0.203 0.000 1.027 82 V CB -1.495 30.236 31.823 -0.152 0.000 0.646 82 V HN 0.664 nan 8.190 nan 0.000 0.447 83 A N -0.908 121.826 122.820 -0.142 0.000 1.908 83 A HA -0.336 3.987 4.320 0.005 0.000 0.218 83 A C 2.264 179.779 177.584 -0.115 0.000 1.181 83 A CA 2.304 54.275 52.037 -0.109 0.000 0.627 83 A CB -0.577 18.374 19.000 -0.081 0.000 0.818 83 A HN 0.617 nan 8.150 nan 0.000 0.445 84 Q N -0.494 119.220 119.800 -0.144 0.000 2.050 84 Q HA -0.149 4.194 4.340 0.005 0.000 0.202 84 Q C 2.001 177.906 176.000 -0.158 0.000 0.980 84 Q CA 1.717 57.447 55.803 -0.123 0.000 0.840 84 Q CB -0.255 28.419 28.738 -0.106 0.000 0.898 84 Q HN 0.701 nan 8.270 nan 0.000 0.424 85 I N 0.875 121.253 120.570 -0.320 0.000 2.208 85 I HA -0.305 3.868 4.170 0.005 0.000 0.245 85 I C 2.166 178.191 176.117 -0.153 0.000 1.097 85 I CA 1.544 62.676 61.300 -0.279 0.000 1.363 85 I CB -0.234 37.551 38.000 -0.360 0.000 1.051 85 I HN 0.285 nan 8.210 nan 0.000 0.413 86 E N 0.344 120.462 120.200 -0.137 0.000 2.110 86 E HA -0.189 4.165 4.350 0.005 0.000 0.193 86 E C 2.303 178.859 176.600 -0.073 0.000 0.988 86 E CA 1.684 58.026 56.400 -0.098 0.000 0.804 86 E CB -0.081 29.567 29.700 -0.088 0.000 0.745 86 E HN 0.585 nan 8.360 nan 0.000 0.458 87 S N 0.737 116.399 115.700 -0.064 0.000 2.387 87 S HA -0.099 4.374 4.470 0.005 0.000 0.226 87 S C 1.750 176.331 174.600 -0.032 0.000 1.026 87 S CA 0.777 58.952 58.200 -0.041 0.000 0.972 87 S CB -0.071 63.111 63.200 -0.030 0.000 0.814 87 S HN 0.210 nan 8.310 nan 0.000 0.477 88 E N 0.172 120.353 120.200 -0.031 0.000 2.307 88 E HA 0.166 4.519 4.350 0.005 0.000 0.195 88 E C 1.397 177.954 176.600 -0.071 0.000 0.975 88 E CA 0.524 56.915 56.400 -0.016 0.000 0.878 88 E CB 0.407 30.136 29.700 0.049 0.000 0.845 88 E HN 0.418 nan 8.360 nan 0.000 0.488 89 V N -0.950 118.892 119.914 -0.120 0.000 3.102 89 V HA 0.386 4.509 4.120 0.005 0.000 0.225 89 V C 0.738 176.756 176.094 -0.126 0.000 1.301 89 V CA 0.522 62.699 62.300 -0.205 0.000 1.308 89 V CB 1.140 32.757 31.823 -0.343 0.000 1.129 89 V HN 0.329 nan 8.190 nan 0.000 0.502 90 G N 0.141 108.877 108.800 -0.106 0.000 2.357 90 G HA2 0.185 4.148 3.960 0.005 0.000 0.289 90 G HA3 0.185 4.148 3.960 0.005 0.000 0.289 90 G C -1.595 173.256 174.900 -0.081 0.000 1.302 90 G CA -0.792 44.261 45.100 -0.079 0.000 0.936 90 G HN -0.015 nan 8.290 nan 0.000 0.513 91 I N 1.068 121.598 120.570 -0.067 0.000 2.556 91 I HA 0.223 4.396 4.170 0.005 0.000 0.284 91 I C 1.096 177.170 176.117 -0.071 0.000 1.114 91 I CA -0.363 60.895 61.300 -0.068 0.000 1.418 91 I CB 0.511 38.477 38.000 -0.056 0.000 1.394 91 I HN 0.345 nan 8.210 nan 0.000 0.552 92 I N 6.573 127.096 120.570 -0.079 0.000 2.578 92 I HA -0.034 4.139 4.170 0.005 0.000 0.286 92 I C 1.296 177.365 176.117 -0.080 0.000 1.126 92 I CA 0.269 61.524 61.300 -0.075 0.000 1.380 92 I CB 0.198 38.149 38.000 -0.081 0.000 1.408 92 I HN 0.500 nan 8.210 nan 0.000 0.532 93 D N 6.594 126.945 120.400 -0.082 0.000 2.249 93 D HA 0.155 4.798 4.640 0.005 0.000 0.205 93 D C 0.455 176.673 176.300 -0.138 0.000 0.962 93 D CA 1.275 55.209 54.000 -0.111 0.000 0.860 93 D CB 0.667 41.400 40.800 -0.112 0.000 0.955 93 D HN 0.361 nan 8.370 nan 0.000 0.505 94 I N 1.233 121.744 120.570 -0.099 0.000 2.512 94 I HA 0.184 4.357 4.170 0.005 0.000 0.287 94 I C -1.228 174.880 176.117 -0.015 0.000 1.069 94 I CA -0.911 60.342 61.300 -0.079 0.000 1.056 94 I CB 2.790 40.731 38.000 -0.098 0.000 1.229 94 I HN -0.238 nan 8.210 nan 0.000 0.429 95 L N 8.260 129.474 121.223 -0.015 0.000 2.313 95 L HA 0.692 5.036 4.340 0.005 0.000 0.283 95 L C -1.094 175.799 176.870 0.038 0.000 1.013 95 L CA -0.391 54.452 54.840 0.006 0.000 0.816 95 L CB 1.747 43.786 42.059 -0.033 0.000 1.236 95 L HN 0.339 nan 8.230 nan 0.000 0.419 96 V N 5.167 125.118 119.914 0.061 0.000 2.334 96 V HA 0.417 4.540 4.120 0.005 0.000 0.281 96 V C -0.110 175.997 176.094 0.022 0.000 1.016 96 V CA -0.710 61.619 62.300 0.049 0.000 0.832 96 V CB 1.151 32.998 31.823 0.041 0.000 0.999 96 V HN 0.726 nan 8.190 nan 0.000 0.439 97 N N 4.053 122.760 118.700 0.011 0.000 2.508 97 N HA 0.075 4.819 4.740 0.005 0.000 0.253 97 N C 0.746 176.260 175.510 0.007 0.000 1.145 97 N CA 0.168 53.222 53.050 0.007 0.000 0.973 97 N CB 0.701 39.189 38.487 0.002 0.000 1.305 97 N HN 0.785 nan 8.380 nan 0.000 0.506 98 N N 1.370 120.076 118.700 0.011 0.000 2.463 98 N HA 0.052 4.796 4.740 0.005 0.000 0.183 98 N C 0.211 175.727 175.510 0.010 0.000 1.064 98 N CA -0.181 52.872 53.050 0.005 0.000 0.879 98 N CB 0.286 38.768 38.487 -0.008 0.000 1.148 98 N HN 0.375 nan 8.380 nan 0.000 0.451 99 A N -0.179 122.652 122.820 0.018 0.000 2.565 99 A HA 0.515 4.838 4.320 0.005 0.000 0.237 99 A C 0.624 178.227 177.584 0.032 0.000 1.053 99 A CA 0.761 52.811 52.037 0.022 0.000 0.755 99 A CB -0.534 18.487 19.000 0.035 0.000 0.980 99 A HN 0.501 nan 8.150 nan 0.000 0.506 100 G N 0.306 109.131 108.800 0.042 0.000 2.466 100 G HA2 0.571 4.534 3.960 0.005 0.000 0.291 100 G HA3 0.571 4.534 3.960 0.005 0.000 0.291 100 G C -0.906 174.043 174.900 0.082 0.000 1.460 100 G CA -0.130 45.012 45.100 0.070 0.000 0.791 100 G HN 1.639 nan 8.290 nan 0.000 0.505 101 I N -1.951 118.682 120.570 0.105 0.000 3.042 101 I HA 0.915 5.089 4.170 0.005 0.000 0.310 101 I C -1.058 175.127 176.117 0.114 0.000 1.117 101 I CA -1.444 59.907 61.300 0.086 0.000 1.003 101 I CB 2.604 40.640 38.000 0.060 0.000 1.228 101 I HN 0.676 nan 8.210 nan 0.000 0.443 102 I N 2.144 122.719 120.570 0.008 0.000 2.730 102 I HA 0.610 4.783 4.170 0.005 0.000 0.298 102 I C -1.260 174.819 176.117 -0.063 0.000 1.089 102 I CA -0.562 60.672 61.300 -0.111 0.000 1.041 102 I CB 1.675 39.407 38.000 -0.446 0.000 1.235 102 I HN 0.646 nan 8.210 nan 0.000 0.423 103 R N 5.629 126.101 120.500 -0.047 0.000 2.744 103 R HA 0.550 4.893 4.340 0.005 0.000 0.279 103 R C -1.351 174.939 176.300 -0.016 0.000 0.977 103 R CA -0.911 55.179 56.100 -0.018 0.000 0.906 103 R CB 2.203 32.511 30.300 0.012 0.000 1.197 103 R HN 0.635 nan 8.270 nan 0.000 0.463 104 R N 1.154 121.652 120.500 -0.004 0.000 2.352 104 R HA 0.495 4.839 4.340 0.005 0.000 0.304 104 R C -0.953 175.363 176.300 0.028 0.000 1.104 104 R CA -0.500 55.606 56.100 0.010 0.000 0.991 104 R CB 1.525 31.825 30.300 -0.001 0.000 1.140 104 R HN 0.201 nan 8.270 nan 0.000 0.540 105 V N 3.538 123.480 119.914 0.046 0.000 2.686 105 V HA 0.342 4.466 4.120 0.005 0.000 0.306 105 V C -2.349 173.784 176.094 0.065 0.000 1.065 105 V CA -2.458 59.873 62.300 0.053 0.000 0.894 105 V CB 2.395 34.256 31.823 0.063 0.000 1.004 105 V HN 0.523 nan 8.190 nan 0.000 0.424 106 P HA 0.100 nan 4.420 nan 0.000 0.264 106 P C 0.937 178.279 177.300 0.069 0.000 1.183 106 P CA 0.276 63.409 63.100 0.056 0.000 0.763 106 P CB 0.545 32.270 31.700 0.041 0.000 0.807 107 M N 4.257 123.903 119.600 0.078 0.000 2.065 107 M HA -0.181 4.302 4.480 0.005 0.000 0.259 107 M C 1.646 177.982 176.300 0.061 0.000 1.069 107 M CA 2.083 57.439 55.300 0.094 0.000 1.110 107 M CB -0.495 32.160 32.600 0.092 0.000 1.328 107 M HN 0.376 nan 8.290 nan 0.000 0.405 108 I N -2.196 118.397 120.570 0.038 0.000 2.700 108 I HA -0.192 3.981 4.170 0.005 0.000 0.261 108 I C 1.182 177.314 176.117 0.026 0.000 1.219 108 I CA 1.479 62.792 61.300 0.021 0.000 1.463 108 I CB -0.606 37.402 38.000 0.014 0.000 1.092 108 I HN 0.349 nan 8.210 nan 0.000 0.452 109 E N 0.887 121.108 120.200 0.036 0.000 2.442 109 E HA 0.132 4.486 4.350 0.005 0.000 0.195 109 E C 0.950 177.578 176.600 0.048 0.000 1.030 109 E CA -0.074 56.347 56.400 0.036 0.000 0.869 109 E CB 0.210 29.930 29.700 0.034 0.000 0.857 109 E HN 0.501 nan 8.360 nan 0.000 0.505 110 M N 2.404 122.044 119.600 0.068 0.000 2.200 110 M HA 0.048 4.531 4.480 0.005 0.000 0.355 110 M C 0.190 176.541 176.300 0.085 0.000 1.283 110 M CA -0.125 55.231 55.300 0.094 0.000 1.124 110 M CB 0.743 33.436 32.600 0.156 0.000 1.625 110 M HN -0.058 nan 8.290 nan 0.000 0.463 111 T N 2.380 116.984 114.554 0.082 0.000 2.898 111 T HA 0.352 4.706 4.350 0.005 0.000 0.301 111 T C 1.113 175.870 174.700 0.096 0.000 1.049 111 T CA -0.249 61.892 62.100 0.069 0.000 1.095 111 T CB 1.146 70.048 68.868 0.057 0.000 0.976 111 T HN 0.775 nan 8.240 nan 0.000 0.539 112 A N 2.433 125.289 122.820 0.060 0.000 1.940 112 A HA 0.087 4.411 4.320 0.005 0.000 0.219 112 A C 2.668 180.323 177.584 0.119 0.000 1.176 112 A CA 1.974 54.050 52.037 0.066 0.000 0.631 112 A CB -1.521 17.490 19.000 0.019 0.000 0.814 112 A HN 1.300 nan 8.150 nan 0.000 0.446 113 A N -0.928 121.946 122.820 0.089 0.000 1.902 113 A HA -0.216 4.108 4.320 0.005 0.000 0.217 113 A C 2.129 179.775 177.584 0.104 0.000 1.181 113 A CA 1.775 53.864 52.037 0.086 0.000 0.623 113 A CB -0.535 18.501 19.000 0.060 0.000 0.818 113 A HN 0.652 nan 8.150 nan 0.000 0.443 114 Q N -1.906 117.961 119.800 0.111 0.000 2.046 114 Q HA -0.106 4.237 4.340 0.005 0.000 0.200 114 Q C 1.897 177.974 176.000 0.128 0.000 0.975 114 Q CA 1.570 57.434 55.803 0.102 0.000 0.836 114 Q CB -0.299 28.495 28.738 0.094 0.000 0.896 114 Q HN 0.715 nan 8.270 nan 0.000 0.428 115 F N 1.400 121.372 119.950 0.037 0.000 2.069 115 F HA -0.228 4.302 4.527 0.006 0.000 0.298 115 F C 2.181 178.005 175.800 0.040 0.000 1.113 115 F CA 1.598 59.622 58.000 0.041 0.000 1.214 115 F CB 0.022 39.042 39.000 0.034 0.000 0.978 115 F HN -0.115 nan 8.300 nan 0.000 0.474 116 R N -0.192 120.497 120.500 0.314 0.000 2.091 116 R HA -0.250 4.093 4.340 0.005 0.000 0.238 116 R C 2.354 178.700 176.300 0.078 0.000 1.136 116 R CA 1.843 58.059 56.100 0.193 0.000 0.959 116 R CB -0.715 29.678 30.300 0.156 0.000 0.856 116 R HN 0.494 nan 8.270 nan 0.000 0.437 117 Q N 0.685 120.522 119.800 0.062 0.000 2.084 117 Q HA -0.141 4.202 4.340 0.005 0.000 0.202 117 Q C 2.039 178.043 176.000 0.007 0.000 0.978 117 Q CA 1.567 57.391 55.803 0.036 0.000 0.844 117 Q CB 0.147 28.909 28.738 0.040 0.000 0.898 117 Q HN 0.190 nan 8.270 nan 0.000 0.426 118 V N 0.821 120.714 119.914 -0.035 0.000 2.343 118 V HA -0.266 3.857 4.120 0.005 0.000 0.247 118 V C 2.228 178.269 176.094 -0.088 0.000 1.051 118 V CA 1.321 63.582 62.300 -0.064 0.000 1.036 118 V CB -0.479 31.272 31.823 -0.119 0.000 0.654 118 V HN 0.341 nan 8.190 nan 0.000 0.451 119 I N 0.501 120.988 120.570 -0.138 0.000 2.226 119 I HA -0.210 3.963 4.170 0.005 0.000 0.245 119 I C 2.183 178.293 176.117 -0.012 0.000 1.100 119 I CA 1.634 62.882 61.300 -0.087 0.000 1.374 119 I CB -0.791 37.186 38.000 -0.039 0.000 1.057 119 I HN 0.340 nan 8.210 nan 0.000 0.413 120 D N 0.309 120.717 120.400 0.014 0.000 2.097 120 D HA -0.136 4.507 4.640 0.005 0.000 0.195 120 D C 2.279 178.602 176.300 0.039 0.000 0.989 120 D CA 1.370 55.393 54.000 0.039 0.000 0.827 120 D CB -0.030 40.798 40.800 0.046 0.000 0.966 120 D HN 0.325 nan 8.370 nan 0.000 0.456 121 I N 0.143 120.730 120.570 0.028 0.000 2.286 121 I HA -0.154 4.019 4.170 0.005 0.000 0.245 121 I C 1.332 177.465 176.117 0.027 0.000 1.104 121 I CA 1.002 62.321 61.300 0.032 0.000 1.397 121 I CB -0.054 37.968 38.000 0.036 0.000 1.072 121 I HN -0.074 nan 8.210 nan 0.000 0.417 122 D N -0.271 120.135 120.400 0.011 0.000 2.333 122 D HA 0.004 4.647 4.640 0.005 0.000 0.208 122 D C 1.568 177.858 176.300 -0.016 0.000 0.984 122 D CA 0.675 54.671 54.000 -0.006 0.000 0.873 122 D CB 0.596 41.374 40.800 -0.036 0.000 0.935 122 D HN 0.166 nan 8.370 nan 0.000 0.521 123 L N -0.290 120.934 121.223 0.001 0.000 2.666 123 L HA 0.261 4.604 4.340 0.005 0.000 0.184 123 L C 1.166 178.080 176.870 0.074 0.000 1.092 123 L CA 0.693 55.544 54.840 0.017 0.000 0.857 123 L CB -0.423 41.633 42.059 -0.006 0.000 1.281 123 L HN -0.251 nan 8.230 nan 0.000 0.489 124 N N 0.850 119.600 118.700 0.084 0.000 2.166 124 N HA -0.080 4.664 4.740 0.005 0.000 0.186 124 N C 1.745 177.380 175.510 0.208 0.000 1.019 124 N CA 1.542 54.691 53.050 0.164 0.000 0.856 124 N CB -0.390 38.174 38.487 0.127 0.000 0.993 124 N HN 0.505 nan 8.380 nan 0.000 0.426 125 A N 1.657 124.542 122.820 0.108 0.000 1.873 125 A HA -0.026 4.298 4.320 0.005 0.000 0.215 125 A C -0.173 177.432 177.584 0.036 0.000 1.186 125 A CA 1.172 53.246 52.037 0.061 0.000 0.616 125 A CB -1.478 17.544 19.000 0.038 0.000 0.823 125 A HN 0.193 nan 8.150 nan 0.000 0.442 126 P HA -0.185 nan 4.420 nan 0.000 0.217 126 P C 1.452 178.780 177.300 0.047 0.000 1.148 126 P CA 1.233 64.353 63.100 0.033 0.000 0.828 126 P CB -0.164 31.559 31.700 0.039 0.000 0.783 127 F N 0.174 120.118 119.950 -0.009 0.000 2.102 127 F HA -0.174 4.357 4.527 0.006 0.000 0.298 127 F C 1.923 177.715 175.800 -0.013 0.000 1.105 127 F CA 1.446 59.443 58.000 -0.006 0.000 1.239 127 F CB -1.037 37.965 39.000 0.003 0.000 0.991 127 F HN -0.222 nan 8.300 nan 0.000 0.474 128 I N -0.001 120.278 120.570 -0.484 0.000 2.179 128 I HA -0.293 3.881 4.170 0.005 0.000 0.242 128 I C 2.272 178.159 176.117 -0.384 0.000 1.088 128 I CA 1.453 62.408 61.300 -0.575 0.000 1.357 128 I CB -0.571 37.304 38.000 -0.209 0.000 1.051 128 I HN 0.070 nan 8.210 nan 0.000 0.409 129 V N -0.256 119.526 119.914 -0.220 0.000 2.358 129 V HA -0.231 3.892 4.120 0.005 0.000 0.246 129 V C 2.483 178.472 176.094 -0.175 0.000 1.047 129 V CA 1.950 64.154 62.300 -0.159 0.000 1.035 129 V CB -0.712 31.058 31.823 -0.088 0.000 0.658 129 V HN 0.348 nan 8.190 nan 0.000 0.452 130 S N -0.059 115.538 115.700 -0.172 0.000 2.353 130 S HA -0.300 4.173 4.470 0.005 0.000 0.222 130 S C 2.042 176.507 174.600 -0.226 0.000 1.035 130 S CA 2.156 60.261 58.200 -0.159 0.000 1.025 130 S CB -0.408 62.737 63.200 -0.090 0.000 0.902 130 S HN 0.658 nan 8.310 nan 0.000 0.440 131 K N 1.428 121.636 120.400 -0.320 0.000 2.074 131 K HA -0.141 4.183 4.320 0.005 0.000 0.209 131 K C 2.107 178.558 176.600 -0.247 0.000 1.048 131 K CA 1.407 57.500 56.287 -0.323 0.000 0.926 131 K CB -0.363 31.822 32.500 -0.525 0.000 0.713 131 K HN 0.316 nan 8.250 nan 0.000 0.444 132 A N 0.732 123.410 122.820 -0.237 0.000 1.968 132 A HA -0.068 4.255 4.320 0.005 0.000 0.217 132 A C 2.124 179.615 177.584 -0.155 0.000 1.169 132 A CA 1.532 53.462 52.037 -0.178 0.000 0.638 132 A CB -0.398 18.502 19.000 -0.167 0.000 0.812 132 A HN 0.333 nan 8.150 nan 0.000 0.446 133 V N -3.215 116.603 119.914 -0.160 0.000 3.174 133 V HA 0.108 4.232 4.120 0.005 0.000 0.254 133 V C 2.014 178.017 176.094 -0.153 0.000 1.120 133 V CA 0.946 63.162 62.300 -0.141 0.000 1.114 133 V CB -0.576 31.173 31.823 -0.123 0.000 0.756 133 V HN 0.388 nan 8.190 nan 0.000 0.467 134 I N 0.839 121.289 120.570 -0.199 0.000 2.226 134 I HA -0.065 4.108 4.170 0.005 0.000 0.245 134 I C 0.012 176.014 176.117 -0.192 0.000 1.100 134 I CA 1.696 62.845 61.300 -0.250 0.000 1.374 134 I CB -1.201 36.528 38.000 -0.452 0.000 1.057 134 I HN 0.345 nan 8.210 nan 0.000 0.413 135 P HA -0.133 nan 4.420 nan 0.000 0.215 135 P C 1.729 178.984 177.300 -0.074 0.000 1.157 135 P CA 1.542 64.583 63.100 -0.098 0.000 0.868 135 P CB 0.036 31.687 31.700 -0.081 0.000 0.788 136 S N -1.455 114.197 115.700 -0.080 0.000 2.402 136 S HA -0.077 4.397 4.470 0.005 0.000 0.229 136 S C 1.849 176.414 174.600 -0.059 0.000 1.021 136 S CA 1.137 59.298 58.200 -0.065 0.000 0.974 136 S CB -0.847 62.311 63.200 -0.070 0.000 0.800 136 S HN 0.137 nan 8.310 nan 0.000 0.484 137 M N 0.774 120.330 119.600 -0.074 0.000 2.117 137 M HA -0.089 4.394 4.480 0.005 0.000 0.262 137 M C 1.688 177.973 176.300 -0.026 0.000 1.065 137 M CA 1.200 56.463 55.300 -0.060 0.000 1.114 137 M CB -0.507 32.041 32.600 -0.086 0.000 1.361 137 M HN 0.246 nan 8.290 nan 0.000 0.408 138 I N 0.661 121.213 120.570 -0.030 0.000 2.163 138 I HA -0.274 3.899 4.170 0.005 0.000 0.243 138 I C 2.104 178.225 176.117 0.007 0.000 1.085 138 I CA 1.826 63.129 61.300 0.004 0.000 1.347 138 I CB -1.347 36.660 38.000 0.012 0.000 1.044 138 I HN 0.300 nan 8.210 nan 0.000 0.408 139 K N 0.584 120.979 120.400 -0.008 0.000 2.148 139 K HA -0.195 4.129 4.320 0.005 0.000 0.204 139 K C 2.027 178.624 176.600 -0.004 0.000 1.050 139 K CA 0.977 57.260 56.287 -0.007 0.000 0.942 139 K CB -0.091 32.399 32.500 -0.016 0.000 0.724 139 K HN 0.016 nan 8.250 nan 0.000 0.446 140 K N 0.017 120.414 120.400 -0.005 0.000 2.365 140 K HA -0.060 4.263 4.320 0.005 0.000 0.199 140 K C 0.901 177.516 176.600 0.024 0.000 1.045 140 K CA 1.272 57.560 56.287 0.002 0.000 0.962 140 K CB 0.079 32.575 32.500 -0.008 0.000 0.759 140 K HN 0.253 nan 8.250 nan 0.000 0.469 141 G N -0.601 108.219 108.800 0.034 0.000 2.157 141 G HA2 -0.255 3.708 3.960 0.005 0.000 0.248 141 G HA3 -0.255 3.708 3.960 0.005 0.000 0.248 141 G C -0.384 174.580 174.900 0.106 0.000 0.979 141 G CA 0.357 45.485 45.100 0.046 0.000 0.650 141 G HN 0.578 nan 8.290 nan 0.000 0.529 142 H N -0.975 118.082 119.070 -0.022 0.000 3.139 142 H HA 0.564 5.123 4.556 0.005 0.000 0.325 142 H C -0.082 175.224 175.328 -0.036 0.000 1.146 142 H CA 0.495 56.527 56.048 -0.026 0.000 1.351 142 H CB 1.109 30.852 29.762 -0.032 0.000 2.005 142 H HN 1.012 nan 8.280 nan 0.000 0.517 143 G N 2.953 111.678 108.800 -0.126 0.000 2.690 143 G HA2 0.577 4.540 3.960 0.005 0.000 0.293 143 G HA3 0.577 4.540 3.960 0.005 0.000 0.293 143 G C -1.629 173.108 174.900 -0.272 0.000 1.399 143 G CA -0.906 44.063 45.100 -0.217 0.000 0.890 143 G HN 0.340 nan 8.290 nan 0.000 0.485 144 K N 0.903 121.162 120.400 -0.236 0.000 2.397 144 K HA 0.535 4.858 4.320 0.005 0.000 0.253 144 K C -1.133 175.408 176.600 -0.097 0.000 0.932 144 K CA -0.750 55.434 56.287 -0.172 0.000 0.795 144 K CB 2.471 34.850 32.500 -0.201 0.000 1.159 144 K HN 0.308 nan 8.250 nan 0.000 0.424 145 I N 4.249 124.783 120.570 -0.061 0.000 2.447 145 I HA 0.395 4.568 4.170 0.005 0.000 0.287 145 I C -0.318 175.792 176.117 -0.013 0.000 1.023 145 I CA -0.940 60.340 61.300 -0.034 0.000 1.083 145 I CB 1.217 39.197 38.000 -0.034 0.000 1.245 145 I HN 0.466 nan 8.210 nan 0.000 0.434 146 I N 6.476 127.052 120.570 0.009 0.000 2.355 146 I HA 0.308 4.481 4.170 0.005 0.000 0.288 146 I C 0.034 176.157 176.117 0.010 0.000 0.999 146 I CA -0.193 61.119 61.300 0.020 0.000 1.163 146 I CB 0.852 38.891 38.000 0.065 0.000 1.316 146 I HN 0.334 nan 8.210 nan 0.000 0.454 147 N N 7.009 125.705 118.700 -0.008 0.000 2.422 147 N HA 0.338 5.081 4.740 0.005 0.000 0.266 147 N C -0.487 175.007 175.510 -0.025 0.000 1.007 147 N CA -0.531 52.510 53.050 -0.015 0.000 0.941 147 N CB 1.761 40.237 38.487 -0.020 0.000 1.115 147 N HN 0.333 nan 8.380 nan 0.000 0.492 148 I N 2.826 123.387 120.570 -0.016 0.000 2.406 148 I HA 0.064 4.237 4.170 0.005 0.000 0.293 148 I C 1.183 177.286 176.117 -0.025 0.000 1.101 148 I CA -0.385 60.907 61.300 -0.013 0.000 1.334 148 I CB -1.091 36.912 38.000 0.005 0.000 1.421 148 I HN 0.386 nan 8.210 nan 0.000 0.513 149 C N 3.978 123.253 119.300 -0.042 0.000 1.426 149 C HA 0.708 5.172 4.460 0.005 0.000 0.156 149 C C 1.149 176.135 174.990 -0.008 0.000 2.993 149 C CA -0.136 58.851 59.018 -0.053 0.000 1.872 149 C CB 1.323 29.018 27.740 -0.075 0.000 2.433 149 C HN 0.868 nan 8.230 nan 0.000 0.258 150 S N -2.132 113.589 115.700 0.035 0.000 2.636 150 S HA 0.329 4.803 4.470 0.005 0.000 0.266 150 S C -0.015 174.671 174.600 0.144 0.000 1.147 150 S CA -0.576 57.679 58.200 0.092 0.000 0.815 150 S CB 0.372 63.614 63.200 0.070 0.000 1.119 150 S HN 0.539 nan 8.310 nan 0.000 0.470 151 M N 1.299 120.947 119.600 0.080 0.000 2.374 151 M HA -0.019 4.464 4.480 0.005 0.000 0.264 151 M C 1.160 177.463 176.300 0.006 0.000 1.067 151 M CA 1.210 56.508 55.300 -0.003 0.000 1.103 151 M CB -0.360 32.153 32.600 -0.145 0.000 1.402 151 M HN 0.588 nan 8.290 nan 0.000 0.444 152 M N -0.571 119.062 119.600 0.055 0.000 2.686 152 M HA -0.034 4.449 4.480 0.005 0.000 0.246 152 M C 1.787 178.080 176.300 -0.011 0.000 1.096 152 M CA 1.020 56.350 55.300 0.049 0.000 1.076 152 M CB -0.546 32.140 32.600 0.145 0.000 1.504 152 M HN -0.001 nan 8.290 nan 0.000 0.524 153 S N -0.129 115.575 115.700 0.006 0.000 2.515 153 S HA -0.011 4.462 4.470 0.005 0.000 0.231 153 S C 1.567 176.190 174.600 0.038 0.000 0.987 153 S CA 0.751 58.963 58.200 0.021 0.000 0.936 153 S CB 0.063 63.304 63.200 0.069 0.000 0.766 153 S HN 0.455 nan 8.310 nan 0.000 0.528 154 E N -0.216 119.991 120.200 0.011 0.000 2.399 154 E HA 0.321 4.675 4.350 0.005 0.000 0.206 154 E C 0.016 176.597 176.600 -0.031 0.000 0.812 154 E CA 0.330 56.711 56.400 -0.032 0.000 1.138 154 E CB 0.442 30.059 29.700 -0.139 0.000 1.140 154 E HN 0.334 nan 8.360 nan 0.000 0.536 155 L N 0.540 121.749 121.223 -0.022 0.000 2.381 155 L HA 0.612 4.955 4.340 0.005 0.000 0.268 155 L C 0.450 177.339 176.870 0.032 0.000 0.997 155 L CA -1.070 53.768 54.840 -0.004 0.000 0.818 155 L CB 2.205 44.251 42.059 -0.020 0.000 1.310 155 L HN -0.042 nan 8.230 nan 0.000 0.416 156 G N 1.266 110.091 108.800 0.043 0.000 2.522 156 G HA2 0.735 4.698 3.960 0.005 0.000 0.304 156 G HA3 0.735 4.698 3.960 0.005 0.000 0.304 156 G C -1.074 173.875 174.900 0.081 0.000 1.210 156 G CA -0.402 44.738 45.100 0.066 0.000 0.960 156 G HN 0.568 nan 8.290 nan 0.000 0.497 157 R N -0.456 120.101 120.500 0.095 0.000 2.604 157 R HA 0.177 4.521 4.340 0.005 0.000 0.261 157 R C -1.077 175.278 176.300 0.091 0.000 1.080 157 R CA -0.665 55.495 56.100 0.099 0.000 0.917 157 R CB 1.527 31.903 30.300 0.126 0.000 1.252 157 R HN 0.625 nan 8.270 nan 0.000 0.456 158 E N 0.853 121.098 120.200 0.076 0.000 2.481 158 E HA -0.030 4.323 4.350 0.005 0.000 0.263 158 E C 0.673 177.317 176.600 0.073 0.000 0.992 158 E CA 1.447 57.888 56.400 0.067 0.000 0.938 158 E CB 0.326 30.056 29.700 0.050 0.000 0.933 158 E HN 0.831 nan 8.360 nan 0.000 0.453 159 T N -1.677 112.920 114.554 0.072 0.000 8.650 159 T HA -0.285 4.069 4.350 0.005 0.000 0.321 159 T C 0.610 175.358 174.700 0.079 0.000 2.013 159 T CA 1.070 63.212 62.100 0.069 0.000 3.192 159 T CB -2.302 66.598 68.868 0.053 0.000 2.061 159 T HN 0.939 nan 8.240 nan 0.000 1.035 160 V N 0.544 120.517 119.914 0.098 0.000 2.982 160 V HA 0.679 4.802 4.120 0.005 0.000 0.368 160 V C 2.164 178.350 176.094 0.154 0.000 1.350 160 V CA 0.549 62.924 62.300 0.124 0.000 1.251 160 V CB -0.397 31.510 31.823 0.139 0.000 1.284 160 V HN 0.861 nan 8.190 nan 0.000 0.533 161 S N 1.793 117.582 115.700 0.149 0.000 2.359 161 S HA -0.227 4.246 4.470 0.005 0.000 0.223 161 S C 2.084 176.770 174.600 0.144 0.000 1.039 161 S CA 1.843 60.155 58.200 0.186 0.000 1.042 161 S CB -0.753 62.598 63.200 0.252 0.000 0.915 161 S HN 1.159 nan 8.310 nan 0.000 0.439 162 A N 0.690 123.509 122.820 -0.001 0.000 1.902 162 A HA -0.026 4.297 4.320 0.005 0.000 0.217 162 A C 2.119 179.555 177.584 -0.246 0.000 1.181 162 A CA 1.625 53.340 52.037 -0.537 0.000 0.623 162 A CB -1.304 17.285 19.000 -0.684 0.000 0.818 162 A HN 0.685 nan 8.150 nan 0.000 0.443 163 Y N 0.607 120.811 120.300 -0.159 0.000 2.145 163 Y HA -0.088 4.465 4.550 0.005 0.000 0.286 163 Y C 2.672 178.541 175.900 -0.052 0.000 1.145 163 Y CA 1.350 59.397 58.100 -0.089 0.000 1.148 163 Y CB -0.584 37.856 38.460 -0.033 0.000 0.981 163 Y HN 0.304 nan 8.280 nan 0.000 0.507 164 A N 0.534 123.375 122.820 0.035 0.000 1.902 164 A HA -0.140 4.184 4.320 0.005 0.000 0.217 164 A C 2.437 179.985 177.584 -0.060 0.000 1.181 164 A CA 2.048 54.071 52.037 -0.023 0.000 0.623 164 A CB -1.560 17.485 19.000 0.075 0.000 0.818 164 A HN 0.622 nan 8.150 nan 0.000 0.443 165 A N -0.085 122.721 122.820 -0.023 0.000 1.883 165 A HA 0.114 4.437 4.320 0.005 0.000 0.217 165 A C 2.544 180.090 177.584 -0.063 0.000 1.186 165 A CA 2.351 54.390 52.037 0.003 0.000 0.624 165 A CB -1.145 17.924 19.000 0.115 0.000 0.822 165 A HN 1.123 nan 8.150 nan 0.000 0.444 166 A N -0.650 122.084 122.820 -0.143 0.000 1.902 166 A HA -0.143 4.181 4.320 0.005 0.000 0.217 166 A C 2.070 179.558 177.584 -0.160 0.000 1.181 166 A CA 1.830 53.780 52.037 -0.145 0.000 0.623 166 A CB -0.322 18.577 19.000 -0.168 0.000 0.818 166 A HN 0.355 nan 8.150 nan 0.000 0.443 167 K N -0.494 119.753 120.400 -0.255 0.000 2.155 167 K HA -0.035 4.288 4.320 0.005 0.000 0.203 167 K C 2.081 178.609 176.600 -0.119 0.000 1.052 167 K CA 1.074 57.217 56.287 -0.240 0.000 0.948 167 K CB -0.874 31.390 32.500 -0.392 0.000 0.728 167 K HN 0.463 nan 8.250 nan 0.000 0.448 168 G N 0.946 109.693 108.800 -0.088 0.000 2.418 168 G HA2 -0.202 3.761 3.960 0.005 0.000 0.217 168 G HA3 -0.202 3.761 3.960 0.005 0.000 0.217 168 G C 1.692 176.576 174.900 -0.027 0.000 1.158 168 G CA 1.034 46.113 45.100 -0.035 0.000 0.771 168 G HN 0.400 nan 8.290 nan 0.000 0.545 169 G N 0.749 109.530 108.800 -0.031 0.000 2.440 169 G HA2 -0.157 3.806 3.960 0.005 0.000 0.218 169 G HA3 -0.157 3.806 3.960 0.005 0.000 0.218 169 G C 1.740 176.628 174.900 -0.020 0.000 1.154 169 G CA 1.041 46.129 45.100 -0.019 0.000 0.767 169 G HN 0.389 nan 8.290 nan 0.000 0.552 170 L N 0.839 122.040 121.223 -0.036 0.000 2.093 170 L HA 0.096 4.439 4.340 0.005 0.000 0.208 170 L C 2.660 179.515 176.870 -0.026 0.000 1.085 170 L CA 2.296 57.119 54.840 -0.028 0.000 0.755 170 L CB -0.519 41.510 42.059 -0.050 0.000 0.904 170 L HN 0.290 nan 8.230 nan 0.000 0.435 171 K N -1.259 119.121 120.400 -0.033 0.000 2.032 171 K HA -0.221 4.103 4.320 0.005 0.000 0.209 171 K C 1.972 178.562 176.600 -0.016 0.000 1.048 171 K CA 1.816 58.086 56.287 -0.029 0.000 0.927 171 K CB -0.112 32.381 32.500 -0.012 0.000 0.712 171 K HN 0.222 nan 8.250 nan 0.000 0.441 172 M N 0.738 120.333 119.600 -0.008 0.000 2.254 172 M HA -0.077 4.406 4.480 0.005 0.000 0.265 172 M C 2.146 178.450 176.300 0.006 0.000 1.066 172 M CA 0.810 56.109 55.300 -0.001 0.000 1.123 172 M CB -0.889 31.710 32.600 -0.001 0.000 1.388 172 M HN 0.237 nan 8.290 nan 0.000 0.425 173 L N 0.417 121.646 121.223 0.011 0.000 2.042 173 L HA -0.169 4.175 4.340 0.005 0.000 0.210 173 L C 2.150 179.044 176.870 0.039 0.000 1.076 173 L CA 1.942 56.801 54.840 0.033 0.000 0.749 173 L CB -1.091 40.996 42.059 0.047 0.000 0.893 173 L HN 0.271 nan 8.230 nan 0.000 0.432 174 T N -0.417 114.148 114.554 0.018 0.000 2.684 174 T HA -0.216 4.137 4.350 0.005 0.000 0.267 174 T C 1.882 176.592 174.700 0.016 0.000 1.036 174 T CA 1.873 63.980 62.100 0.011 0.000 1.148 174 T CB -0.180 68.678 68.868 -0.018 0.000 0.863 174 T HN 0.375 nan 8.240 nan 0.000 0.436 175 K N 0.731 121.135 120.400 0.007 0.000 2.097 175 K HA -0.031 4.292 4.320 0.005 0.000 0.205 175 K C 2.336 178.943 176.600 0.012 0.000 1.050 175 K CA 1.173 57.463 56.287 0.006 0.000 0.938 175 K CB -0.193 32.308 32.500 0.001 0.000 0.718 175 K HN 0.216 nan 8.250 nan 0.000 0.442 176 N N 1.183 119.895 118.700 0.020 0.000 2.084 176 N HA -0.092 4.651 4.740 0.005 0.000 0.190 176 N C 1.682 177.223 175.510 0.051 0.000 1.030 176 N CA 0.977 54.042 53.050 0.024 0.000 0.849 176 N CB 0.021 38.524 38.487 0.028 0.000 1.012 176 N HN 0.060 nan 8.380 nan 0.000 0.423 177 I N 0.275 120.906 120.570 0.101 0.000 2.226 177 I HA -0.262 3.912 4.170 0.005 0.000 0.245 177 I C 2.295 178.506 176.117 0.157 0.000 1.100 177 I CA 0.977 62.395 61.300 0.197 0.000 1.374 177 I CB -0.430 37.669 38.000 0.166 0.000 1.057 177 I HN 0.216 nan 8.210 nan 0.000 0.413 178 A N 0.357 123.222 122.820 0.075 0.000 1.892 178 A HA -0.238 4.085 4.320 0.005 0.000 0.218 178 A C 2.497 180.087 177.584 0.010 0.000 1.188 178 A CA 2.509 54.569 52.037 0.038 0.000 0.631 178 A CB -0.815 18.191 19.000 0.009 0.000 0.822 178 A HN 0.420 nan 8.150 nan 0.000 0.447 179 S N -0.995 114.699 115.700 -0.011 0.000 2.368 179 S HA -0.138 4.335 4.470 0.005 0.000 0.224 179 S C 1.951 176.495 174.600 -0.094 0.000 1.029 179 S CA 1.366 59.540 58.200 -0.044 0.000 0.988 179 S CB -0.225 62.950 63.200 -0.040 0.000 0.838 179 S HN 0.753 nan 8.310 nan 0.000 0.462 180 E N -0.428 119.684 120.200 -0.147 0.000 2.158 180 E HA -0.044 4.309 4.350 0.005 0.000 0.191 180 E C 0.647 176.863 176.600 -0.640 0.000 0.982 180 E CA 0.757 56.914 56.400 -0.404 0.000 0.823 180 E CB 0.085 29.484 29.700 -0.503 0.000 0.766 180 E HN 0.669 nan 8.360 nan 0.000 0.468 181 Y N -1.897 118.406 120.300 0.005 0.000 2.500 181 Y HA 0.329 4.882 4.550 0.005 0.000 0.246 181 Y C 1.860 177.763 175.900 0.005 0.000 1.146 181 Y CA -0.069 58.034 58.100 0.006 0.000 1.230 181 Y CB 0.850 39.314 38.460 0.007 0.000 1.214 181 Y HN 0.087 nan 8.280 nan 0.000 0.526 182 G N 0.606 109.452 108.800 0.078 0.000 2.442 182 G HA2 -0.263 3.701 3.960 0.005 0.000 0.219 182 G HA3 -0.263 3.701 3.960 0.005 0.000 0.219 182 G C 1.279 176.208 174.900 0.049 0.000 1.141 182 G CA 1.137 46.267 45.100 0.049 0.000 0.763 182 G HN 0.312 nan 8.290 nan 0.000 0.554 183 E N 0.653 120.872 120.200 0.032 0.000 2.118 183 E HA 0.033 4.386 4.350 0.005 0.000 0.195 183 E C 2.481 179.113 176.600 0.055 0.000 0.992 183 E CA 1.054 57.474 56.400 0.032 0.000 0.804 183 E CB -0.251 29.453 29.700 0.007 0.000 0.741 183 E HN 0.387 nan 8.360 nan 0.000 0.458 184 A N 0.706 123.578 122.820 0.086 0.000 2.291 184 A HA 0.073 4.396 4.320 0.005 0.000 0.220 184 A C 0.418 178.060 177.584 0.097 0.000 1.262 184 A CA 0.284 52.380 52.037 0.099 0.000 0.867 184 A CB -0.542 18.549 19.000 0.151 0.000 0.888 184 A HN 0.257 nan 8.150 nan 0.000 0.487 185 N N -0.596 118.160 118.700 0.094 0.000 2.740 185 N HA -0.136 4.607 4.740 0.005 0.000 0.248 185 N C -0.762 174.853 175.510 0.174 0.000 1.062 185 N CA 0.629 53.749 53.050 0.117 0.000 0.704 185 N CB -1.349 37.186 38.487 0.081 0.000 0.968 185 N HN 0.309 nan 8.380 nan 0.000 0.547 186 I N 1.050 121.695 120.570 0.125 0.000 2.354 186 I HA 0.269 4.443 4.170 0.005 0.000 0.292 186 I C 0.448 176.605 176.117 0.066 0.000 0.989 186 I CA -0.341 61.009 61.300 0.084 0.000 1.188 186 I CB 1.474 39.519 38.000 0.075 0.000 1.342 186 I HN 0.112 nan 8.210 nan 0.000 0.457 187 Q N 4.457 124.275 119.800 0.030 0.000 2.347 187 Q HA 0.353 4.696 4.340 0.005 0.000 0.262 187 Q C -0.669 175.321 176.000 -0.017 0.000 0.980 187 Q CA -0.073 55.732 55.803 0.004 0.000 0.867 187 Q CB 1.894 30.629 28.738 -0.005 0.000 1.242 187 Q HN 0.665 nan 8.270 nan 0.000 0.453 188 C N 4.937 124.236 119.300 -0.000 0.000 2.281 188 C HA 0.665 5.128 4.460 0.005 0.000 0.323 188 C C -0.938 174.051 174.990 -0.002 0.000 1.270 188 C CA -0.368 58.650 59.018 0.000 0.000 1.559 188 C CB -0.469 27.286 27.740 0.024 0.000 2.239 188 C HN 0.832 nan 8.230 nan 0.000 0.488 189 N N 2.604 121.299 118.700 -0.009 0.000 2.629 189 N HA 0.652 5.395 4.740 0.005 0.000 0.279 189 N C -0.460 175.032 175.510 -0.030 0.000 1.344 189 N CA -0.328 52.718 53.050 -0.007 0.000 0.789 189 N CB 2.180 40.676 38.487 0.015 0.000 1.508 189 N HN 0.824 nan 8.380 nan 0.000 0.516 190 G N -0.068 108.689 108.800 -0.072 0.000 2.453 190 G HA2 0.714 4.677 3.960 0.005 0.000 0.323 190 G HA3 0.714 4.677 3.960 0.005 0.000 0.323 190 G C -0.809 174.014 174.900 -0.129 0.000 1.198 190 G CA -0.441 44.591 45.100 -0.114 0.000 0.959 190 G HN 0.405 nan 8.290 nan 0.000 0.482 191 I N 1.103 121.611 120.570 -0.103 0.000 2.362 191 I HA 0.420 4.593 4.170 0.005 0.000 0.289 191 I C 0.535 176.573 176.117 -0.131 0.000 0.994 191 I CA -0.699 60.545 61.300 -0.093 0.000 1.158 191 I CB 2.254 40.250 38.000 -0.006 0.000 1.315 191 I HN 0.553 nan 8.210 nan 0.000 0.451 192 G N 7.328 115.998 108.800 -0.217 0.000 2.873 192 G HA2 0.526 4.489 3.960 0.005 0.000 0.340 192 G HA3 0.526 4.489 3.960 0.005 0.000 0.340 192 G C -2.853 172.122 174.900 0.125 0.000 1.171 192 G CA -1.238 43.819 45.100 -0.072 0.000 1.113 192 G HN 0.245 nan 8.290 nan 0.000 0.471 193 P HA 0.170 nan 4.420 nan 0.000 0.271 193 P C 1.009 178.355 177.300 0.076 0.000 1.218 193 P CA 0.031 63.186 63.100 0.093 0.000 0.780 193 P CB 1.494 33.247 31.700 0.087 0.000 0.901 194 G N 0.933 109.766 108.800 0.054 0.000 2.873 194 G HA2 0.094 4.057 3.960 0.005 0.000 0.170 194 G HA3 0.094 4.057 3.960 0.005 0.000 0.170 194 G C -0.873 173.974 174.900 -0.088 0.000 1.608 194 G CA -0.151 44.919 45.100 -0.049 0.000 1.084 194 G HN 0.383 nan 8.290 nan 0.000 0.563 195 Y N 0.392 120.709 120.300 0.029 0.000 2.504 195 Y HA 0.425 4.978 4.550 0.005 0.000 0.351 195 Y C 0.514 176.553 175.900 0.233 0.000 0.988 195 Y CA -0.071 58.056 58.100 0.044 0.000 1.239 195 Y CB 0.401 38.693 38.460 -0.281 0.000 1.128 195 Y HN 0.022 nan 8.280 nan 0.000 0.525 196 I N 3.215 124.051 120.570 0.443 0.000 2.336 196 I HA 0.409 4.582 4.170 0.005 0.000 0.292 196 I C 0.125 176.517 176.117 0.458 0.000 0.991 196 I CA -0.968 60.570 61.300 0.397 0.000 1.227 196 I CB 1.379 39.517 38.000 0.230 0.000 1.366 196 I HN 0.602 nan 8.210 nan 0.000 0.466 197 A N 5.248 128.297 122.820 0.381 0.000 2.444 197 A HA 0.426 4.749 4.320 0.005 0.000 0.287 197 A C 0.416 178.006 177.584 0.010 0.000 1.195 197 A CA -0.155 51.921 52.037 0.065 0.000 0.858 197 A CB -0.486 18.447 19.000 -0.111 0.000 1.117 197 A HN 0.746 nan 8.150 nan 0.000 0.521 198 T N 0.760 115.308 114.554 -0.012 0.000 2.945 198 T HA 0.585 4.938 4.350 0.005 0.000 0.286 198 T C -1.862 172.793 174.700 -0.075 0.000 1.025 198 T CA -1.937 60.161 62.100 -0.004 0.000 1.039 198 T CB 1.417 70.316 68.868 0.051 0.000 1.068 198 T HN 0.188 nan 8.240 nan 0.000 0.497 199 P HA -0.210 nan 4.420 nan 0.000 0.222 199 P C 1.372 178.610 177.300 -0.104 0.000 1.154 199 P CA 1.346 64.393 63.100 -0.088 0.000 0.874 199 P CB 0.034 31.689 31.700 -0.076 0.000 0.787 200 Q N -1.844 117.908 119.800 -0.081 0.000 2.230 200 Q HA -0.054 4.290 4.340 0.005 0.000 0.202 200 Q C 1.764 177.684 176.000 -0.133 0.000 0.963 200 Q CA 1.747 57.498 55.803 -0.087 0.000 0.866 200 Q CB -1.166 27.545 28.738 -0.046 0.000 0.931 200 Q HN 0.400 nan 8.270 nan 0.000 0.452 201 T N -3.729 110.722 114.554 -0.172 0.000 3.105 201 T HA 0.448 4.802 4.350 0.005 0.000 0.253 201 T C 1.612 176.088 174.700 -0.373 0.000 1.047 201 T CA 0.277 62.216 62.100 -0.269 0.000 0.944 201 T CB 0.263 68.980 68.868 -0.252 0.000 1.016 201 T HN 0.147 nan 8.240 nan 0.000 0.544 202 A N 3.069 125.715 122.820 -0.290 0.000 1.908 202 A HA 0.080 4.403 4.320 0.005 0.000 0.218 202 A C 0.162 177.599 177.584 -0.246 0.000 1.181 202 A CA 1.103 52.976 52.037 -0.273 0.000 0.627 202 A CB -1.583 17.302 19.000 -0.190 0.000 0.818 202 A HN 0.484 nan 8.150 nan 0.000 0.445 203 P HA -0.076 nan 4.420 nan 0.000 0.222 203 P C 0.985 178.092 177.300 -0.321 0.000 1.147 203 P CA 0.694 63.682 63.100 -0.185 0.000 0.790 203 P CB -0.163 31.455 31.700 -0.137 0.000 0.780 204 L N -1.429 119.514 121.223 -0.467 0.000 2.622 204 L HA 0.020 4.363 4.340 0.005 0.000 0.233 204 L C 1.930 178.540 176.870 -0.433 0.000 1.156 204 L CA 0.831 55.218 54.840 -0.755 0.000 0.866 204 L CB -0.482 41.261 42.059 -0.526 0.000 0.980 204 L HN -0.096 nan 8.230 nan 0.000 0.448 205 R N -0.511 119.818 120.500 -0.286 0.000 2.472 205 R HA 0.143 4.487 4.340 0.005 0.000 0.279 205 R C -0.014 176.264 176.300 -0.037 0.000 0.953 205 R CA -0.207 55.814 56.100 -0.131 0.000 1.088 205 R CB 0.463 30.603 30.300 -0.266 0.000 1.197 205 R HN 0.286 nan 8.270 nan 0.000 0.536 206 E N 1.533 121.723 120.200 -0.018 0.000 2.465 206 E HA -0.046 4.307 4.350 0.005 0.000 0.260 206 E C -0.033 176.624 176.600 0.095 0.000 0.980 206 E CA 0.179 56.607 56.400 0.047 0.000 0.927 206 E CB 0.663 30.415 29.700 0.086 0.000 0.934 206 E HN 0.130 nan 8.360 nan 0.000 0.459 215 P HA -0.097 nan 4.420 nan 0.000 0.217 215 P C 1.273 178.754 177.300 0.302 0.000 1.150 215 P CA 0.968 64.161 63.100 0.155 0.000 0.832 215 P CB 0.095 31.816 31.700 0.035 0.000 0.787 216 F N 0.701 120.887 119.950 0.394 0.000 2.146 216 F HA -0.166 4.364 4.527 0.005 0.000 0.298 216 F C 2.009 177.992 175.800 0.305 0.000 1.096 216 F CA 1.511 59.691 58.000 0.301 0.000 1.275 216 F CB -0.473 38.685 39.000 0.263 0.000 1.008 216 F HN -0.164 nan 8.300 nan 0.000 0.480 217 D N -0.119 120.638 120.400 0.596 0.000 2.104 217 D HA -0.225 4.418 4.640 0.005 0.000 0.194 217 D C 2.139 178.585 176.300 0.243 0.000 0.994 217 D CA 1.655 55.964 54.000 0.515 0.000 0.830 217 D CB -0.197 40.870 40.800 0.444 0.000 0.959 217 D HN 0.408 nan 8.370 nan 0.000 0.452 218 Q N -1.127 118.795 119.800 0.203 0.000 2.096 218 Q HA -0.167 4.176 4.340 0.005 0.000 0.204 218 Q C 2.065 178.081 176.000 0.027 0.000 0.982 218 Q CA 1.194 57.060 55.803 0.104 0.000 0.850 218 Q CB -0.309 28.494 28.738 0.109 0.000 0.901 218 Q HN 0.363 nan 8.270 nan 0.000 0.422 219 F N 1.210 121.061 119.950 -0.165 0.000 2.065 219 F HA -0.287 4.244 4.527 0.006 0.000 0.298 219 F C 1.829 177.372 175.800 -0.428 0.000 1.112 219 F CA 1.229 59.042 58.000 -0.312 0.000 1.212 219 F CB -0.139 38.581 39.000 -0.467 0.000 0.975 219 F HN 0.014 nan 8.300 nan 0.000 0.476 220 I N 0.521 120.735 120.570 -0.592 0.000 2.163 220 I HA -0.268 3.906 4.170 0.005 0.000 0.240 220 I C 2.584 178.366 176.117 -0.557 0.000 1.081 220 I CA 1.347 62.100 61.300 -0.911 0.000 1.353 220 I CB -1.469 35.704 38.000 -1.380 0.000 1.054 220 I HN 0.190 nan 8.210 nan 0.000 0.407 221 I N 1.031 121.403 120.570 -0.330 0.000 2.208 221 I HA -0.295 3.878 4.170 0.005 0.000 0.245 221 I C 2.643 178.691 176.117 -0.116 0.000 1.097 221 I CA 1.511 62.719 61.300 -0.154 0.000 1.363 221 I CB -0.456 37.528 38.000 -0.027 0.000 1.051 221 I HN 0.141 nan 8.210 nan 0.000 0.413 222 A N 0.221 122.952 122.820 -0.148 0.000 1.969 222 A HA -0.158 4.165 4.320 0.005 0.000 0.218 222 A C 2.259 179.772 177.584 -0.120 0.000 1.169 222 A CA 1.306 53.279 52.037 -0.107 0.000 0.635 222 A CB -0.275 18.643 19.000 -0.136 0.000 0.810 222 A HN 0.219 nan 8.150 nan 0.000 0.445 223 K N -0.041 120.192 120.400 -0.279 0.000 2.296 223 K HA -0.005 4.318 4.320 0.005 0.000 0.200 223 K C -0.163 176.470 176.600 0.055 0.000 1.048 223 K CA 0.714 56.861 56.287 -0.233 0.000 0.966 223 K CB -0.163 32.082 32.500 -0.425 0.000 0.754 223 K HN 0.405 nan 8.250 nan 0.000 0.466 224 T N 2.582 117.148 114.554 0.020 0.000 2.770 224 T HA 0.190 4.543 4.350 0.005 0.000 0.297 224 T C -2.071 172.629 174.700 0.000 0.000 0.997 224 T CA -1.639 60.479 62.100 0.030 0.000 0.949 224 T CB 1.859 70.705 68.868 -0.036 0.000 0.941 224 T HN -0.147 nan 8.240 nan 0.000 0.457 225 P HA -0.184 nan 4.420 nan 0.000 0.216 225 P C 1.555 178.773 177.300 -0.136 0.000 1.157 225 P CA 0.972 63.898 63.100 -0.290 0.000 0.880 225 P CB 0.085 31.567 31.700 -0.363 0.000 0.791 226 A N -0.256 122.520 122.820 -0.074 0.000 2.131 226 A HA 0.138 4.461 4.320 0.005 0.000 0.220 226 A C 1.411 178.988 177.584 -0.013 0.000 1.158 226 A CA 1.392 53.409 52.037 -0.033 0.000 0.665 226 A CB -1.475 17.522 19.000 -0.004 0.000 0.795 226 A HN 0.239 nan 8.150 nan 0.000 0.460 227 A N -1.658 121.152 122.820 -0.017 0.000 2.872 227 A HA -0.158 4.165 4.320 0.005 0.000 0.273 227 A C 0.425 178.028 177.584 0.032 0.000 1.442 227 A CA 1.529 53.566 52.037 -0.001 0.000 0.801 227 A CB -2.190 16.810 19.000 0.001 0.000 1.031 227 A HN 1.593 nan 8.150 nan 0.000 0.582 228 R N -3.446 117.080 120.500 0.043 0.000 2.716 228 R HA 0.616 4.959 4.340 0.005 0.000 0.271 228 R C -0.658 175.725 176.300 0.139 0.000 1.028 228 R CA -1.038 55.136 56.100 0.123 0.000 0.883 228 R CB 0.421 30.800 30.300 0.133 0.000 1.250 228 R HN 0.418 nan 8.270 nan 0.000 0.465 229 W N 0.999 122.336 121.300 0.061 0.000 2.148 229 W HA 0.384 5.047 4.660 0.005 0.000 0.347 229 W C 1.205 177.779 176.519 0.091 0.000 1.288 229 W CA 1.268 58.670 57.345 0.094 0.000 1.252 229 W CB 0.488 30.004 29.460 0.093 0.000 1.156 229 W HN 0.814 nan 8.180 nan 0.000 0.580 230 G N 1.376 110.376 108.800 0.334 0.000 2.599 230 G HA2 0.424 4.387 3.960 0.005 0.000 0.264 230 G HA3 0.424 4.387 3.960 0.005 0.000 0.264 230 G C -0.654 174.393 174.900 0.244 0.000 1.200 230 G CA -0.606 44.636 45.100 0.236 0.000 0.896 230 G HN 0.399 nan 8.290 nan 0.000 0.536 231 E N -0.823 119.475 120.200 0.163 0.000 2.369 231 E HA 0.431 4.785 4.350 0.005 0.000 0.270 231 E C 1.001 177.664 176.600 0.105 0.000 0.909 231 E CA -0.521 55.955 56.400 0.126 0.000 0.775 231 E CB 1.901 31.656 29.700 0.092 0.000 1.270 231 E HN 0.401 nan 8.360 nan 0.000 0.445 232 A N 1.438 124.312 122.820 0.090 0.000 1.997 232 A HA -0.265 4.058 4.320 0.005 0.000 0.221 232 A C 1.666 179.286 177.584 0.061 0.000 1.172 232 A CA 2.013 54.095 52.037 0.075 0.000 0.645 232 A CB -0.422 18.622 19.000 0.073 0.000 0.813 232 A HN 0.549 nan 8.150 nan 0.000 0.454 233 E N 0.447 120.683 120.200 0.059 0.000 2.204 233 E HA -0.138 4.215 4.350 0.005 0.000 0.195 233 E C 1.344 177.974 176.600 0.050 0.000 0.990 233 E CA 1.194 57.623 56.400 0.048 0.000 0.821 233 E CB -0.214 29.513 29.700 0.045 0.000 0.750 233 E HN 0.584 nan 8.360 nan 0.000 0.477 234 D N -0.246 120.190 120.400 0.061 0.000 2.264 234 D HA -0.083 4.560 4.640 0.005 0.000 0.208 234 D C 1.476 177.814 176.300 0.062 0.000 0.966 234 D CA 0.667 54.704 54.000 0.061 0.000 0.864 234 D CB 0.125 40.970 40.800 0.075 0.000 0.933 234 D HN 0.267 nan 8.370 nan 0.000 0.499 235 L N -0.318 120.942 121.223 0.062 0.000 2.509 235 L HA 0.111 4.454 4.340 0.005 0.000 0.222 235 L C 2.330 179.239 176.870 0.065 0.000 1.123 235 L CA 0.043 54.920 54.840 0.062 0.000 0.856 235 L CB -0.154 41.935 42.059 0.050 0.000 0.985 235 L HN -0.064 nan 8.230 nan 0.000 0.456 236 M N 0.029 119.663 119.600 0.056 0.000 2.077 236 M HA -0.083 4.400 4.480 0.005 0.000 0.261 236 M C 2.421 178.790 176.300 0.115 0.000 1.070 236 M CA 2.071 57.411 55.300 0.066 0.000 1.125 236 M CB -0.907 31.721 32.600 0.046 0.000 1.339 236 M HN 0.327 nan 8.290 nan 0.000 0.409 237 G N 0.914 109.767 108.800 0.087 0.000 2.459 237 G HA2 -0.176 3.787 3.960 0.005 0.000 0.217 237 G HA3 -0.176 3.787 3.960 0.005 0.000 0.217 237 G C -1.019 173.980 174.900 0.166 0.000 1.183 237 G CA 0.686 45.839 45.100 0.088 0.000 0.776 237 G HN 0.338 nan 8.290 nan 0.000 0.552 238 P HA -0.013 nan 4.420 nan 0.000 0.215 238 P C 2.189 179.672 177.300 0.304 0.000 1.153 238 P CA 1.906 65.151 63.100 0.242 0.000 0.853 238 P CB -0.142 31.656 31.700 0.164 0.000 0.788 239 A N -0.634 122.330 122.820 0.240 0.000 1.902 239 A HA -0.150 4.173 4.320 0.005 0.000 0.217 239 A C 2.350 180.196 177.584 0.437 0.000 1.181 239 A CA 1.774 53.985 52.037 0.290 0.000 0.623 239 A CB -1.679 17.427 19.000 0.177 0.000 0.818 239 A HN 0.030 nan 8.150 nan 0.000 0.443 240 V N -0.983 119.185 119.914 0.423 0.000 2.358 240 V HA -0.219 3.904 4.120 0.005 0.000 0.246 240 V C 2.248 178.500 176.094 0.262 0.000 1.047 240 V CA 2.009 64.486 62.300 0.295 0.000 1.035 240 V CB -0.995 30.982 31.823 0.256 0.000 0.658 240 V HN 0.638 nan 8.190 nan 0.000 0.452 241 F N 0.898 120.976 119.950 0.213 0.000 2.063 241 F HA -0.267 4.262 4.527 0.004 0.000 0.298 241 F C 2.019 177.916 175.800 0.161 0.000 1.109 241 F CA 1.958 60.117 58.000 0.264 0.000 1.212 241 F CB -0.537 38.613 39.000 0.249 0.000 0.973 241 F HN 0.053 nan 8.300 nan 0.000 0.480 242 L N -0.262 120.912 121.223 -0.082 0.000 2.275 242 L HA -0.105 4.238 4.340 0.005 0.000 0.215 242 L C 2.495 179.266 176.870 -0.165 0.000 1.119 242 L CA 0.916 55.617 54.840 -0.231 0.000 0.790 242 L CB -0.952 41.093 42.059 -0.023 0.000 0.919 242 L HN 0.315 nan 8.230 nan 0.000 0.443 243 A N -0.798 121.955 122.820 -0.112 0.000 2.218 243 A HA 0.066 4.389 4.320 0.005 0.000 0.209 243 A C 1.255 178.714 177.584 -0.209 0.000 1.168 243 A CA 0.533 52.447 52.037 -0.205 0.000 0.804 243 A CB -0.166 18.558 19.000 -0.461 0.000 0.834 243 A HN 0.416 nan 8.150 nan 0.000 0.482 244 S N -1.367 114.245 115.700 -0.147 0.000 2.718 244 S HA 0.394 4.867 4.470 0.005 0.000 0.300 244 S C 0.058 174.610 174.600 -0.079 0.000 1.117 244 S CA -0.370 57.776 58.200 -0.090 0.000 1.002 244 S CB 1.110 64.316 63.200 0.009 0.000 1.092 244 S HN 0.114 nan 8.310 nan 0.000 0.542 245 D N 1.028 121.401 120.400 -0.046 0.000 2.263 245 D HA 0.028 4.672 4.640 0.005 0.000 0.208 245 D C 1.910 178.155 176.300 -0.093 0.000 0.971 245 D CA 1.370 55.354 54.000 -0.026 0.000 0.867 245 D CB -0.585 40.185 40.800 -0.050 0.000 0.929 245 D HN 0.715 nan 8.370 nan 0.000 0.492 246 A N 0.425 123.132 122.820 -0.187 0.000 2.216 246 A HA -0.063 4.261 4.320 0.005 0.000 0.214 246 A C 1.761 179.321 177.584 -0.039 0.000 1.160 246 A CA 1.300 53.221 52.037 -0.194 0.000 0.725 246 A CB -0.130 18.465 19.000 -0.676 0.000 0.784 246 A HN 0.217 nan 8.150 nan 0.000 0.472 247 S N -1.567 113.997 115.700 -0.227 0.000 2.754 247 S HA 0.129 4.602 4.470 0.005 0.000 0.247 247 S C 0.653 175.177 174.600 -0.126 0.000 1.031 247 S CA -0.273 57.708 58.200 -0.365 0.000 1.014 247 S CB -0.348 62.234 63.200 -1.030 0.000 0.918 247 S HN 0.353 nan 8.310 nan 0.000 0.519 248 N N 1.547 120.244 118.700 -0.006 0.000 2.272 248 N HA 0.027 4.771 4.740 0.005 0.000 0.185 248 N C 0.404 176.007 175.510 0.154 0.000 1.014 248 N CA 0.964 54.060 53.050 0.077 0.000 0.870 248 N CB -0.415 38.101 38.487 0.048 0.000 0.975 248 N HN 0.560 nan 8.380 nan 0.000 0.433 249 F N 0.421 120.355 119.950 -0.026 0.000 2.641 249 F HA 0.252 4.782 4.527 0.005 0.000 0.302 249 F C 0.012 175.804 175.800 -0.012 0.000 1.098 249 F CA -0.355 57.637 58.000 -0.013 0.000 1.318 249 F CB 0.458 39.454 39.000 -0.007 0.000 1.035 249 F HN -0.344 nan 8.300 nan 0.000 0.551 250 V N 1.923 121.824 119.914 -0.022 0.000 2.364 250 V HA 0.317 4.440 4.120 0.005 0.000 0.272 250 V C -0.522 175.520 176.094 -0.087 0.000 1.036 250 V CA -0.409 61.844 62.300 -0.079 0.000 0.880 250 V CB 0.975 32.757 31.823 -0.069 0.000 0.991 250 V HN 0.215 nan 8.190 nan 0.000 0.460 251 N N 2.975 121.620 118.700 -0.092 0.000 2.371 251 N HA 0.520 5.263 4.740 0.005 0.000 0.280 251 N C 0.262 175.761 175.510 -0.019 0.000 1.084 251 N CA 0.441 53.452 53.050 -0.065 0.000 0.892 251 N CB 2.036 40.450 38.487 -0.122 0.000 1.653 251 N HN 0.832 nan 8.380 nan 0.000 0.480 252 G N 1.422 110.227 108.800 0.009 0.000 2.198 252 G HA2 -0.271 3.692 3.960 0.005 0.000 0.260 252 G HA3 -0.271 3.692 3.960 0.005 0.000 0.260 252 G C -0.439 174.490 174.900 0.049 0.000 1.025 252 G CA 0.917 46.027 45.100 0.017 0.000 0.769 252 G HN 0.925 nan 8.290 nan 0.000 0.507 253 H N -0.151 118.897 119.070 -0.037 0.000 2.469 253 H HA 0.638 5.197 4.556 0.005 0.000 0.342 253 H C 0.161 175.454 175.328 -0.057 0.000 1.115 253 H CA -1.384 54.648 56.048 -0.026 0.000 1.204 253 H CB 0.652 30.411 29.762 -0.004 0.000 1.492 253 H HN 0.051 nan 8.280 nan 0.000 0.499 254 I N 6.455 126.610 120.570 -0.692 0.000 2.297 254 I HA 0.082 4.256 4.170 0.005 0.000 0.291 254 I C -0.452 175.166 176.117 -0.832 0.000 1.033 254 I CA -0.807 60.103 61.300 -0.650 0.000 1.253 254 I CB 0.300 37.944 38.000 -0.594 0.000 1.396 254 I HN 0.458 nan 8.210 nan 0.000 0.476 255 L N 9.124 130.098 121.223 -0.416 0.000 2.312 255 L HA 0.299 4.642 4.340 0.005 0.000 0.287 255 L C -0.843 175.887 176.870 -0.234 0.000 1.091 255 L CA -0.143 54.631 54.840 -0.109 0.000 0.846 255 L CB -0.284 41.871 42.059 0.161 0.000 1.219 255 L HN 0.249 nan 8.230 nan 0.000 0.439 256 Y N 3.924 124.244 120.300 0.032 0.000 2.335 256 Y HA 0.410 4.964 4.550 0.006 0.000 0.331 256 Y C 0.382 176.306 175.900 0.039 0.000 1.094 256 Y CA -0.383 57.728 58.100 0.017 0.000 1.253 256 Y CB 1.214 39.672 38.460 -0.004 0.000 1.203 256 Y HN 0.270 nan 8.280 nan 0.000 0.508 257 V N 3.788 123.807 119.914 0.175 0.000 2.266 257 V HA 0.173 4.296 4.120 0.005 0.000 0.266 257 V C -0.627 175.533 176.094 0.109 0.000 1.036 257 V CA -0.582 61.789 62.300 0.119 0.000 0.828 257 V CB 0.523 32.402 31.823 0.092 0.000 1.081 257 V HN 0.912 nan 8.190 nan 0.000 0.449 258 D N 1.456 121.914 120.400 0.097 0.000 2.562 258 D HA 0.195 4.839 4.640 0.005 0.000 0.246 258 D C 1.351 177.679 176.300 0.048 0.000 1.347 258 D CA 0.378 54.417 54.000 0.065 0.000 0.800 258 D CB 0.508 41.330 40.800 0.037 0.000 1.111 258 D HN 0.632 nan 8.370 nan 0.000 0.508 259 G N 0.222 109.049 108.800 0.045 0.000 2.166 259 G HA2 -0.076 3.887 3.960 0.005 0.000 0.260 259 G HA3 -0.076 3.887 3.960 0.005 0.000 0.260 259 G C 1.232 176.129 174.900 -0.005 0.000 0.986 259 G CA 0.722 45.835 45.100 0.022 0.000 0.683 259 G HN 1.507 nan 8.290 nan 0.000 0.527 260 G N -1.194 107.608 108.800 0.005 0.000 2.163 260 G HA2 -0.209 3.755 3.960 0.005 0.000 0.213 260 G HA3 -0.209 3.755 3.960 0.005 0.000 0.213 260 G C 1.229 176.141 174.900 0.020 0.000 0.991 260 G CA 0.609 45.701 45.100 -0.013 0.000 0.653 260 G HN 1.009 nan 8.290 nan 0.000 0.518 261 I N 0.492 121.079 120.570 0.027 0.000 2.091 261 I HA -0.189 3.985 4.170 0.005 0.000 0.239 261 I C 2.752 178.873 176.117 0.006 0.000 1.061 261 I CA 1.746 63.069 61.300 0.039 0.000 1.317 261 I CB -0.282 37.717 38.000 -0.002 0.000 1.031 261 I HN 0.243 nan 8.210 nan 0.000 0.401 262 L N 0.324 121.507 121.223 -0.067 0.000 2.456 262 L HA -0.124 4.220 4.340 0.005 0.000 0.224 262 L C 2.331 179.163 176.870 -0.063 0.000 1.148 262 L CA 0.688 55.451 54.840 -0.128 0.000 0.825 262 L CB -0.499 41.382 42.059 -0.298 0.000 0.937 262 L HN 0.276 nan 8.230 nan 0.000 0.450 263 A N -1.896 120.923 122.820 -0.002 0.000 2.267 263 A HA -0.003 4.320 4.320 0.005 0.000 0.213 263 A C 0.292 177.941 177.584 0.108 0.000 1.192 263 A CA 0.080 52.135 52.037 0.030 0.000 0.851 263 A CB 0.080 19.092 19.000 0.019 0.000 0.881 263 A HN 0.249 nan 8.150 nan 0.000 0.494 264 Y N -0.262 120.002 120.300 -0.060 0.000 2.364 264 Y HA 0.456 5.009 4.550 0.006 0.000 0.340 264 Y C 0.743 176.605 175.900 -0.062 0.000 0.975 264 Y CA -2.232 55.833 58.100 -0.057 0.000 1.089 264 Y CB 1.069 39.491 38.460 -0.063 0.000 1.192 264 Y HN 0.054 nan 8.280 nan 0.000 0.454 265 I N 3.179 123.650 120.570 -0.165 0.000 2.546 265 I HA 0.087 4.261 4.170 0.005 0.000 0.255 265 I C 0.810 176.582 176.117 -0.576 0.000 1.163 265 I CA 1.966 63.093 61.300 -0.288 0.000 1.457 265 I CB -0.917 36.995 38.000 -0.148 0.000 1.092 265 I HN 0.849 nan 8.210 nan 0.000 0.434 266 G N 0.954 108.934 108.800 -1.367 0.000 2.484 266 G HA2 -0.145 3.818 3.960 0.005 0.000 0.685 266 G HA3 -0.145 3.818 3.960 0.005 0.000 0.685 266 G C -0.390 173.949 174.900 -0.936 0.000 1.294 266 G CA -0.731 43.637 45.100 -1.220 0.000 0.879 266 G HN 0.157 nan 8.290 nan 0.000 0.646 267 K N 1.193 121.340 120.400 -0.422 0.000 2.292 267 K HA 0.342 4.665 4.320 0.005 0.000 0.290 267 K C 1.188 177.733 176.600 -0.092 0.000 1.083 267 K CA -0.268 55.977 56.287 -0.071 0.000 0.918 267 K CB 0.128 32.674 32.500 0.078 0.000 1.089 267 K HN 0.649 nan 8.250 nan 0.000 0.473 268 Q N 4.283 124.039 119.800 -0.074 0.000 2.299 268 Q HA 0.391 4.734 4.340 0.005 0.000 0.246 268 Q C -1.847 174.141 176.000 -0.020 0.000 0.935 268 Q CA -1.668 54.103 55.803 -0.053 0.000 0.887 268 Q CB 0.175 28.882 28.738 -0.051 0.000 1.223 268 Q HN 0.377 nan 8.270 nan 0.000 0.439 269 P HA 0.000 nan 4.420 nan 0.000 0.216 269 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 269 P CB 0.000 31.699 31.700 -0.002 0.000 0.726