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 3f3y_1_B DATA FIRST_RESID 4 DATA SEQUENCE DFLWFEGIAF PTMGFRSETL RKVRDEFVIR DEDVIILTYP KSGTNWLAEI DATA SEQUENCE LCLMHSKGDA KWIQSVPIWE RSPWVESEIG YTALSETESP RLFSSHLPIQ DATA SEQUENCE LFPKSFFSSK AKVIYLMRNP RDVLVSGYFF WKNMKFIKKP KSWEEYFEWF DATA SEQUENCE CQGTVLYGSW FDHIHGWMPM REEKNFLLLS YEELKQDTGR TIEKICQFLG DATA SEQUENCE KTLEPEELNL ILKNSSFQSM KENKMSNYSL LSVDYVVDKA QLLRKGVSGD DATA SEQUENCE WKNHFTVAQA EDFDKLFQEK MADLPRELFP WE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.080 176.300 -0.367 0.000 2.045 4 D CA 0.000 53.860 54.000 -0.233 0.000 0.868 4 D CB 0.000 40.752 40.800 -0.079 0.000 0.688 5 F N -0.168 119.773 119.950 -0.015 0.000 2.620 5 F HA 0.793 5.318 4.527 -0.004 0.000 0.320 5 F C 0.009 175.746 175.800 -0.105 0.000 1.069 5 F CA -1.585 56.306 58.000 -0.182 0.000 0.953 5 F CB 2.126 40.818 39.000 -0.513 0.000 1.322 5 F HN 0.533 nan 8.300 nan 0.000 0.479 6 L N 1.896 123.171 121.223 0.086 0.000 2.313 6 L HA 0.366 4.704 4.340 -0.004 0.000 0.282 6 L C -1.510 175.381 176.870 0.035 0.000 1.092 6 L CA -0.425 54.474 54.840 0.099 0.000 0.831 6 L CB 0.057 42.166 42.059 0.082 0.000 1.159 6 L HN 0.480 nan 8.230 nan 0.000 0.442 7 W N 6.278 127.689 121.300 0.184 0.000 2.361 7 W HA 0.502 5.160 4.660 -0.003 0.000 0.309 7 W C -0.836 175.841 176.519 0.263 0.000 1.122 7 W CA -0.122 57.334 57.345 0.186 0.000 1.208 7 W CB 1.283 30.800 29.460 0.096 0.000 1.246 7 W HN 0.472 nan 8.180 nan 0.000 0.490 8 F N 3.965 124.122 119.950 0.344 0.000 2.573 8 F HA 0.268 4.793 4.527 -0.003 0.000 0.316 8 F C 0.346 176.309 175.800 0.273 0.000 1.148 8 F CA -0.868 57.275 58.000 0.238 0.000 0.940 8 F CB 1.343 40.385 39.000 0.071 0.000 1.214 8 F HN 0.413 nan 8.300 nan 0.000 0.448 9 E N 3.958 123.889 120.200 -0.449 0.000 2.403 9 E HA -0.246 4.102 4.350 -0.004 0.000 0.241 9 E C 1.068 177.671 176.600 0.006 0.000 1.201 9 E CA 1.391 57.595 56.400 -0.326 0.000 0.721 9 E CB -1.589 27.805 29.700 -0.510 0.000 1.245 9 E HN 1.459 nan 8.360 nan 0.000 0.392 10 G N -0.622 108.279 108.800 0.168 0.000 2.148 10 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.254 10 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.254 10 G C 0.196 175.355 174.900 0.431 0.000 0.981 10 G CA 0.364 45.635 45.100 0.285 0.000 0.670 10 G HN 0.322 nan 8.290 nan 0.000 0.528 11 I N 0.601 121.346 120.570 0.292 0.000 2.498 11 I HA 0.667 4.835 4.170 -0.004 0.000 0.290 11 I C 0.590 176.338 176.117 -0.615 0.000 1.032 11 I CA -0.973 60.252 61.300 -0.125 0.000 1.073 11 I CB 1.576 39.515 38.000 -0.102 0.000 1.251 11 I HN 0.285 nan 8.210 nan 0.000 0.426 12 A N 6.487 128.532 122.820 -1.291 0.000 2.354 12 A HA 0.752 5.070 4.320 -0.004 0.000 0.269 12 A C -1.065 175.607 177.584 -1.520 0.000 1.109 12 A CA 0.056 51.086 52.037 -1.679 0.000 0.800 12 A CB 0.269 18.061 19.000 -2.012 0.000 1.045 12 A HN 0.505 nan 8.150 nan 0.000 0.489 13 F N 1.228 120.594 119.950 -0.974 0.000 2.603 13 F HA 0.522 5.047 4.527 -0.004 0.000 0.317 13 F C -2.187 173.214 175.800 -0.664 0.000 1.066 13 F CA -2.202 55.238 58.000 -0.932 0.000 0.941 13 F CB 2.220 40.781 39.000 -0.732 0.000 1.291 13 F HN 0.320 nan 8.300 nan 0.000 0.472 14 P HA 0.044 nan 4.420 nan 0.000 0.267 14 P C 0.476 177.831 177.300 0.090 0.000 1.200 14 P CA 0.312 63.375 63.100 -0.062 0.000 0.772 14 P CB 0.540 32.272 31.700 0.053 0.000 0.855 15 T N 0.721 115.394 114.554 0.197 0.000 2.962 15 T HA -0.008 4.340 4.350 -0.004 0.000 0.270 15 T C 0.835 175.556 174.700 0.034 0.000 1.088 15 T CA 1.409 63.586 62.100 0.128 0.000 1.127 15 T CB -0.327 68.634 68.868 0.154 0.000 0.883 15 T HN 0.335 nan 8.240 nan 0.000 0.493 16 M N -0.279 119.284 119.600 -0.062 0.000 2.311 16 M HA 0.505 4.983 4.480 -0.004 0.000 0.325 16 M C 0.946 177.253 176.300 0.012 0.000 1.061 16 M CA -0.213 54.954 55.300 -0.221 0.000 0.957 16 M CB 2.313 34.476 32.600 -0.728 0.000 1.646 16 M HN 0.215 nan 8.290 nan 0.000 0.434 17 G N 1.976 110.750 108.800 -0.043 0.000 2.179 17 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.220 17 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.220 17 G C -0.623 173.971 174.900 -0.510 0.000 0.990 17 G CA -0.539 44.431 45.100 -0.218 0.000 0.646 17 G HN 0.540 nan 8.290 nan 0.000 0.517 18 F N 0.058 119.934 119.950 -0.123 0.000 2.576 18 F HA 0.845 5.370 4.527 -0.004 0.000 0.313 18 F C 0.462 176.139 175.800 -0.204 0.000 1.078 18 F CA -0.932 56.958 58.000 -0.184 0.000 0.921 18 F CB 1.958 40.835 39.000 -0.205 0.000 1.232 18 F HN -0.016 nan 8.300 nan 0.000 0.459 19 R N 0.452 120.871 120.500 -0.135 0.000 2.604 19 R HA 0.382 4.720 4.340 -0.004 0.000 0.281 19 R C 0.359 176.490 176.300 -0.281 0.000 1.020 19 R CA -0.546 55.456 56.100 -0.164 0.000 0.899 19 R CB 2.279 32.492 30.300 -0.145 0.000 1.205 19 R HN 0.726 nan 8.270 nan 0.000 0.450 20 S N 1.388 116.969 115.700 -0.198 0.000 2.365 20 S HA -0.221 4.247 4.470 -0.004 0.000 0.225 20 S C 1.266 175.719 174.600 -0.245 0.000 1.039 20 S CA 1.733 59.812 58.200 -0.201 0.000 1.033 20 S CB -0.050 63.190 63.200 0.066 0.000 0.887 20 S HN 0.585 nan 8.310 nan 0.000 0.447 21 E N 0.844 120.953 120.200 -0.151 0.000 2.085 21 E HA -0.097 4.251 4.350 -0.004 0.000 0.194 21 E C 2.314 178.766 176.600 -0.247 0.000 0.994 21 E CA 1.626 57.945 56.400 -0.135 0.000 0.801 21 E CB -0.559 29.089 29.700 -0.087 0.000 0.743 21 E HN 0.425 nan 8.360 nan 0.000 0.453 22 T N 0.844 115.195 114.554 -0.339 0.000 2.788 22 T HA -0.090 4.258 4.350 -0.004 0.000 0.268 22 T C 1.831 176.186 174.700 -0.574 0.000 1.044 22 T CA 0.817 62.605 62.100 -0.521 0.000 1.139 22 T CB -0.179 68.394 68.868 -0.491 0.000 0.867 22 T HN 0.069 nan 8.240 nan 0.000 0.454 23 L N 0.314 121.167 121.223 -0.618 0.000 2.141 23 L HA -0.013 4.325 4.340 -0.004 0.000 0.209 23 L C 2.820 179.367 176.870 -0.539 0.000 1.094 23 L CA 0.938 55.311 54.840 -0.780 0.000 0.763 23 L CB -0.342 40.778 42.059 -1.565 0.000 0.908 23 L HN 0.104 nan 8.230 nan 0.000 0.437 24 R N 0.900 121.185 120.500 -0.358 0.000 2.073 24 R HA -0.164 4.174 4.340 -0.004 0.000 0.234 24 R C 2.195 178.497 176.300 0.004 0.000 1.134 24 R CA 1.641 57.763 56.100 0.036 0.000 0.952 24 R CB -0.129 30.233 30.300 0.104 0.000 0.850 24 R HN 0.203 nan 8.270 nan 0.000 0.433 25 K N -0.502 119.833 120.400 -0.108 0.000 2.097 25 K HA -0.071 4.247 4.320 -0.004 0.000 0.206 25 K C 1.986 178.614 176.600 0.047 0.000 1.049 25 K CA 1.409 57.669 56.287 -0.046 0.000 0.933 25 K CB -0.150 32.266 32.500 -0.141 0.000 0.717 25 K HN 0.006 nan 8.250 nan 0.000 0.442 26 V N 1.735 121.591 119.914 -0.097 0.000 2.252 26 V HA -0.301 3.817 4.120 -0.004 0.000 0.249 26 V C 2.457 178.620 176.094 0.115 0.000 1.056 26 V CA 2.034 64.350 62.300 0.026 0.000 1.022 26 V CB -0.498 31.254 31.823 -0.119 0.000 0.641 26 V HN 0.277 nan 8.190 nan 0.000 0.445 27 R N 0.473 121.046 120.500 0.122 0.000 2.073 27 R HA -0.129 4.209 4.340 -0.004 0.000 0.234 27 R C 1.784 178.204 176.300 0.201 0.000 1.134 27 R CA 2.126 58.344 56.100 0.198 0.000 0.952 27 R CB -0.821 29.627 30.300 0.248 0.000 0.850 27 R HN 0.536 nan 8.270 nan 0.000 0.433 28 D N -0.908 119.595 120.400 0.171 0.000 2.324 28 D HA 0.044 4.682 4.640 -0.004 0.000 0.212 28 D C 1.105 177.497 176.300 0.153 0.000 0.984 28 D CA 0.789 54.880 54.000 0.152 0.000 0.885 28 D CB 0.401 41.274 40.800 0.121 0.000 0.996 28 D HN 0.379 nan 8.370 nan 0.000 0.505 29 E N -0.883 119.425 120.200 0.181 0.000 2.421 29 E HA 0.089 4.437 4.350 -0.004 0.000 0.209 29 E C 0.129 176.854 176.600 0.209 0.000 0.871 29 E CA -0.420 56.084 56.400 0.174 0.000 1.064 29 E CB 0.792 30.595 29.700 0.171 0.000 1.075 29 E HN 0.025 nan 8.360 nan 0.000 0.513 30 F N 2.379 122.422 119.950 0.155 0.000 2.572 30 F HA 0.040 4.564 4.527 -0.005 0.000 0.370 30 F C -0.169 175.660 175.800 0.050 0.000 1.103 30 F CA -0.109 57.959 58.000 0.114 0.000 1.286 30 F CB 0.605 39.701 39.000 0.159 0.000 1.105 30 F HN -0.355 nan 8.300 nan 0.000 0.583 31 V N 7.886 127.425 119.914 -0.626 0.000 2.370 31 V HA 0.226 4.344 4.120 -0.004 0.000 0.279 31 V C 0.214 176.105 176.094 -0.339 0.000 1.029 31 V CA -0.809 61.287 62.300 -0.340 0.000 0.870 31 V CB 1.066 32.718 31.823 -0.284 0.000 0.984 31 V HN 0.459 nan 8.190 nan 0.000 0.451 32 I N 5.740 126.327 120.570 0.028 0.000 2.365 32 I HA 0.435 4.602 4.170 -0.004 0.000 0.291 32 I C 0.589 176.773 176.117 0.110 0.000 1.004 32 I CA -0.176 61.243 61.300 0.198 0.000 1.311 32 I CB 1.329 39.557 38.000 0.381 0.000 1.401 32 I HN 0.580 nan 8.210 nan 0.000 0.491 33 R N 4.255 124.825 120.500 0.116 0.000 2.536 33 R HA 0.230 4.568 4.340 -0.004 0.000 0.279 33 R C 0.296 176.657 176.300 0.102 0.000 1.001 33 R CA -0.791 55.352 56.100 0.070 0.000 1.027 33 R CB 1.076 31.400 30.300 0.040 0.000 1.096 33 R HN 0.425 nan 8.270 nan 0.000 0.502 34 D N 1.556 121.993 120.400 0.062 0.000 2.351 34 D HA -0.113 4.525 4.640 -0.004 0.000 0.216 34 D C 0.513 176.842 176.300 0.048 0.000 0.968 34 D CA 1.282 55.315 54.000 0.054 0.000 0.899 34 D CB 0.214 41.027 40.800 0.023 0.000 0.907 34 D HN 0.495 nan 8.370 nan 0.000 0.514 35 E N 0.346 120.575 120.200 0.049 0.000 2.479 35 E HA 0.048 4.396 4.350 -0.004 0.000 0.193 35 E C -0.254 176.375 176.600 0.048 0.000 1.049 35 E CA -0.059 56.359 56.400 0.031 0.000 0.870 35 E CB 0.245 29.955 29.700 0.016 0.000 0.944 35 E HN 0.152 nan 8.360 nan 0.000 0.492 36 D N 0.116 120.579 120.400 0.105 0.000 2.382 36 D HA 0.090 4.728 4.640 -0.004 0.000 0.245 36 D C -0.462 175.856 176.300 0.030 0.000 1.120 36 D CA 0.052 54.135 54.000 0.137 0.000 0.890 36 D CB 1.437 42.417 40.800 0.302 0.000 1.201 36 D HN -0.211 nan 8.370 nan 0.000 0.433 37 V N 3.625 123.506 119.914 -0.055 0.000 2.409 37 V HA 0.420 4.537 4.120 -0.004 0.000 0.291 37 V C 0.126 176.038 176.094 -0.304 0.000 1.020 37 V CA -0.649 61.577 62.300 -0.123 0.000 0.848 37 V CB 1.171 32.935 31.823 -0.099 0.000 0.990 37 V HN 0.324 nan 8.190 nan 0.000 0.430 38 I N 5.722 126.090 120.570 -0.337 0.000 2.465 38 I HA 0.524 4.692 4.170 -0.004 0.000 0.291 38 I C -0.578 175.304 176.117 -0.392 0.000 1.014 38 I CA -0.512 60.467 61.300 -0.536 0.000 1.093 38 I CB 2.179 39.825 38.000 -0.589 0.000 1.267 38 I HN 0.400 nan 8.210 nan 0.000 0.431 39 I N 6.731 127.081 120.570 -0.368 0.000 2.315 39 I HA 0.325 4.492 4.170 -0.004 0.000 0.291 39 I C -0.624 175.278 176.117 -0.357 0.000 1.006 39 I CA -0.370 60.734 61.300 -0.327 0.000 1.265 39 I CB 0.796 38.648 38.000 -0.247 0.000 1.387 39 I HN 0.300 nan 8.210 nan 0.000 0.475 40 L N 7.023 127.962 121.223 -0.472 0.000 2.280 40 L HA 0.607 4.945 4.340 -0.004 0.000 0.287 40 L C 0.054 176.549 176.870 -0.625 0.000 1.023 40 L CA -0.355 54.158 54.840 -0.546 0.000 0.819 40 L CB 1.352 42.903 42.059 -0.848 0.000 1.212 40 L HN 0.626 nan 8.230 nan 0.000 0.420 41 T N -1.452 112.909 114.554 -0.322 0.000 2.903 41 T HA 0.423 4.771 4.350 -0.004 0.000 0.299 41 T C -0.911 173.725 174.700 -0.106 0.000 1.093 41 T CA -0.756 61.180 62.100 -0.273 0.000 1.002 41 T CB 1.523 70.377 68.868 -0.024 0.000 1.127 41 T HN 0.273 nan 8.240 nan 0.000 0.488 42 Y N 2.932 122.984 120.300 -0.413 0.000 2.319 42 Y HA 0.412 4.960 4.550 -0.004 0.000 0.328 42 Y C -2.371 173.409 175.900 -0.201 0.000 1.133 42 Y CA -1.895 55.928 58.100 -0.461 0.000 1.265 42 Y CB 0.838 39.085 38.460 -0.355 0.000 1.218 42 Y HN 0.458 nan 8.280 nan 0.000 0.508 43 P HA -0.024 nan 4.420 nan 0.000 0.262 43 P C -0.744 176.492 177.300 -0.107 0.000 1.182 43 P CA 0.626 63.401 63.100 -0.542 0.000 0.761 43 P CB 0.412 31.754 31.700 -0.598 0.000 0.795 44 K N 0.183 120.531 120.400 -0.086 0.000 3.424 44 K HA -0.081 4.237 4.320 -0.004 0.000 0.297 44 K C 0.517 177.113 176.600 -0.007 0.000 1.365 44 K CA 0.711 56.946 56.287 -0.086 0.000 0.889 44 K CB -2.737 29.721 32.500 -0.069 0.000 1.455 44 K HN 0.413 nan 8.250 nan 0.000 0.483 45 S N -0.210 115.537 115.700 0.078 0.000 2.575 45 S HA 0.329 4.797 4.470 -0.004 0.000 0.215 45 S C 1.094 175.835 174.600 0.234 0.000 0.966 45 S CA 0.464 58.743 58.200 0.131 0.000 0.911 45 S CB 0.851 64.156 63.200 0.175 0.000 0.780 45 S HN 0.735 nan 8.310 nan 0.000 0.514 46 G N 1.349 110.289 108.800 0.233 0.000 2.237 46 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.153 46 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.153 46 G C 0.486 175.536 174.900 0.250 0.000 1.039 46 G CA 0.151 45.495 45.100 0.407 0.000 0.719 46 G HN 0.366 nan 8.290 nan 0.000 0.491 47 T N 0.263 114.917 114.554 0.168 0.000 2.701 47 T HA -0.111 4.237 4.350 -0.004 0.000 0.263 47 T C 2.139 176.901 174.700 0.104 0.000 1.040 47 T CA 1.786 63.960 62.100 0.123 0.000 1.147 47 T CB -0.234 68.766 68.868 0.219 0.000 0.865 47 T HN 0.465 nan 8.240 nan 0.000 0.426 48 N N -0.215 118.570 118.700 0.140 0.000 2.381 48 N HA -0.062 4.675 4.740 -0.004 0.000 0.182 48 N C 1.339 176.960 175.510 0.185 0.000 1.025 48 N CA 0.679 53.808 53.050 0.131 0.000 0.888 48 N CB -0.058 38.492 38.487 0.104 0.000 0.965 48 N HN 0.422 nan 8.380 nan 0.000 0.438 49 W N 1.005 122.307 121.300 0.004 0.000 2.480 49 W HA 0.134 4.790 4.660 -0.007 0.000 0.299 49 W C 1.751 178.257 176.519 -0.022 0.000 1.187 49 W CA 0.202 57.545 57.345 -0.004 0.000 1.347 49 W CB -0.905 28.565 29.460 0.016 0.000 1.121 49 W HN -0.007 nan 8.180 nan 0.000 0.533 50 L N 1.938 123.149 121.223 -0.021 0.000 2.013 50 L HA -0.170 4.168 4.340 -0.004 0.000 0.212 50 L C 2.501 179.321 176.870 -0.084 0.000 1.073 50 L CA 3.013 57.761 54.840 -0.153 0.000 0.753 50 L CB -1.620 40.352 42.059 -0.145 0.000 0.890 50 L HN 0.068 nan 8.230 nan 0.000 0.432 51 A N -1.081 121.721 122.820 -0.031 0.000 1.883 51 A HA -0.293 4.025 4.320 -0.004 0.000 0.217 51 A C 2.301 179.881 177.584 -0.008 0.000 1.186 51 A CA 1.981 53.995 52.037 -0.038 0.000 0.624 51 A CB -0.706 18.272 19.000 -0.037 0.000 0.822 51 A HN 0.547 nan 8.150 nan 0.000 0.444 52 E N -0.129 120.098 120.200 0.045 0.000 2.107 52 E HA -0.080 4.268 4.350 -0.004 0.000 0.191 52 E C 1.741 178.374 176.600 0.055 0.000 0.982 52 E CA 1.076 57.517 56.400 0.069 0.000 0.809 52 E CB -0.308 29.468 29.700 0.128 0.000 0.756 52 E HN 0.645 nan 8.360 nan 0.000 0.459 53 I N 0.186 120.768 120.570 0.021 0.000 2.179 53 I HA -0.290 3.878 4.170 -0.004 0.000 0.242 53 I C 2.208 178.312 176.117 -0.022 0.000 1.088 53 I CA 0.960 62.243 61.300 -0.027 0.000 1.357 53 I CB -0.224 37.681 38.000 -0.159 0.000 1.051 53 I HN 0.184 nan 8.210 nan 0.000 0.409 54 L N -0.366 120.833 121.223 -0.040 0.000 2.027 54 L HA -0.244 4.094 4.340 -0.004 0.000 0.206 54 L C 2.792 179.666 176.870 0.007 0.000 1.074 54 L CA 1.212 56.032 54.840 -0.032 0.000 0.745 54 L CB -0.586 41.433 42.059 -0.066 0.000 0.898 54 L HN 0.393 nan 8.230 nan 0.000 0.433 55 C N -0.031 119.274 119.300 0.009 0.000 2.385 55 C HA -0.224 4.233 4.460 -0.004 0.000 0.275 55 C C 2.743 177.798 174.990 0.109 0.000 1.207 55 C CA 0.833 59.881 59.018 0.050 0.000 1.760 55 C CB -0.951 26.816 27.740 0.045 0.000 2.051 55 C HN 0.436 nan 8.230 nan 0.000 0.467 56 L N -0.427 120.848 121.223 0.086 0.000 2.141 56 L HA -0.143 4.195 4.340 -0.004 0.000 0.209 56 L C 2.622 179.537 176.870 0.075 0.000 1.094 56 L CA 1.267 56.161 54.840 0.091 0.000 0.763 56 L CB -0.427 41.676 42.059 0.073 0.000 0.908 56 L HN 0.412 nan 8.230 nan 0.000 0.437 57 M N -1.430 118.205 119.600 0.059 0.000 2.229 57 M HA -0.215 4.263 4.480 -0.004 0.000 0.264 57 M C 2.241 178.581 176.300 0.066 0.000 1.063 57 M CA 1.407 56.735 55.300 0.047 0.000 1.114 57 M CB -0.497 32.120 32.600 0.028 0.000 1.387 57 M HN 0.253 nan 8.290 nan 0.000 0.420 58 H N 0.290 119.346 119.070 -0.023 0.000 2.395 58 H HA -0.031 4.527 4.556 0.004 0.000 0.299 58 H C 1.965 177.264 175.328 -0.048 0.000 1.070 58 H CA 1.843 57.860 56.048 -0.051 0.000 1.356 58 H CB 0.143 29.855 29.762 -0.083 0.000 1.401 58 H HN 0.318 nan 8.280 nan 0.000 0.524 59 S N -0.286 115.400 115.700 -0.025 0.000 2.634 59 S HA 0.115 4.583 4.470 -0.004 0.000 0.221 59 S C 0.550 175.186 174.600 0.060 0.000 0.952 59 S CA -0.077 58.133 58.200 0.017 0.000 0.930 59 S CB -0.266 63.106 63.200 0.286 0.000 0.780 59 S HN 0.451 nan 8.310 nan 0.000 0.498 60 K N 0.497 120.907 120.400 0.017 0.000 3.016 60 K HA -0.206 4.112 4.320 -0.004 0.000 0.262 60 K C 0.935 177.560 176.600 0.042 0.000 1.043 60 K CA 0.439 56.739 56.287 0.022 0.000 0.761 60 K CB -1.983 30.519 32.500 0.003 0.000 1.230 60 K HN 0.969 nan 8.250 nan 0.000 0.485 61 G N 0.145 108.981 108.800 0.060 0.000 2.195 61 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.224 61 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.224 61 G C -0.338 174.600 174.900 0.064 0.000 0.990 61 G CA 0.039 45.172 45.100 0.055 0.000 0.639 61 G HN 0.445 nan 8.290 nan 0.000 0.514 62 D N 1.222 121.678 120.400 0.094 0.000 2.339 62 D HA 0.607 5.244 4.640 -0.004 0.000 0.256 62 D C 1.350 177.706 176.300 0.093 0.000 1.214 62 D CA 0.468 54.517 54.000 0.081 0.000 0.877 62 D CB 0.942 41.813 40.800 0.119 0.000 1.111 62 D HN 0.478 nan 8.370 nan 0.000 0.478 63 A N 4.727 127.556 122.820 0.016 0.000 2.235 63 A HA -0.053 4.265 4.320 -0.004 0.000 0.208 63 A C 1.966 179.513 177.584 -0.062 0.000 1.172 63 A CA 0.368 52.411 52.037 0.010 0.000 0.786 63 A CB -0.350 18.645 19.000 -0.007 0.000 0.804 63 A HN 0.684 nan 8.150 nan 0.000 0.479 64 K N -0.325 119.943 120.400 -0.219 0.000 2.059 64 K HA -0.200 4.118 4.320 -0.004 0.000 0.212 64 K C 1.496 177.847 176.600 -0.415 0.000 1.050 64 K CA 2.065 58.056 56.287 -0.493 0.000 0.927 64 K CB -0.238 31.632 32.500 -1.051 0.000 0.714 64 K HN 0.730 nan 8.250 nan 0.000 0.447 65 W N 1.307 122.600 121.300 -0.011 0.000 2.576 65 W HA 0.028 4.681 4.660 -0.012 0.000 0.275 65 W C 1.987 178.488 176.519 -0.031 0.000 1.241 65 W CA 0.420 57.756 57.345 -0.015 0.000 1.328 65 W CB -0.216 29.246 29.460 0.003 0.000 1.092 65 W HN 0.174 nan 8.180 nan 0.000 0.586 66 I N -0.866 119.808 120.570 0.174 0.000 2.756 66 I HA -0.170 3.998 4.170 -0.004 0.000 0.262 66 I C 1.610 177.731 176.117 0.007 0.000 1.225 66 I CA 1.493 62.835 61.300 0.070 0.000 1.472 66 I CB -0.524 37.515 38.000 0.065 0.000 1.094 66 I HN -0.045 nan 8.210 nan 0.000 0.454 67 Q N 1.216 121.007 119.800 -0.014 0.000 2.356 67 Q HA 0.081 4.419 4.340 -0.004 0.000 0.205 67 Q C 1.782 177.749 176.000 -0.055 0.000 0.901 67 Q CA 0.957 56.734 55.803 -0.044 0.000 0.938 67 Q CB 0.550 29.253 28.738 -0.058 0.000 1.081 67 Q HN 0.755 nan 8.270 nan 0.000 0.517 68 S N -1.521 114.151 115.700 -0.046 0.000 2.559 68 S HA 0.203 4.671 4.470 -0.004 0.000 0.226 68 S C 0.477 175.061 174.600 -0.026 0.000 1.030 68 S CA -0.398 57.776 58.200 -0.043 0.000 0.956 68 S CB 0.679 63.841 63.200 -0.064 0.000 0.900 68 S HN -0.044 nan 8.310 nan 0.000 0.510 69 V N 3.462 123.364 119.914 -0.020 0.000 2.487 69 V HA 0.508 4.626 4.120 -0.004 0.000 0.298 69 V C -2.843 173.142 176.094 -0.182 0.000 1.028 69 V CA -2.312 59.950 62.300 -0.063 0.000 0.860 69 V CB 1.560 33.387 31.823 0.006 0.000 0.991 69 V HN 0.054 nan 8.190 nan 0.000 0.427 70 P HA 0.090 nan 4.420 nan 0.000 0.263 70 P C 1.032 177.939 177.300 -0.655 0.000 1.175 70 P CA 0.390 63.068 63.100 -0.705 0.000 0.761 70 P CB 0.675 31.735 31.700 -1.067 0.000 0.794 71 I N 3.481 123.719 120.570 -0.553 0.000 2.361 71 I HA -0.191 3.977 4.170 -0.004 0.000 0.251 71 I C 1.220 177.234 176.117 -0.171 0.000 1.133 71 I CA 1.156 62.321 61.300 -0.226 0.000 1.413 71 I CB -0.117 37.869 38.000 -0.024 0.000 1.073 71 I HN 0.456 nan 8.210 nan 0.000 0.424 72 W N 0.715 121.973 121.300 -0.070 0.000 2.800 72 W HA 0.100 4.760 4.660 0.001 0.000 0.249 72 W C 1.657 178.110 176.519 -0.111 0.000 1.294 72 W CA 0.297 57.537 57.345 -0.175 0.000 1.402 72 W CB -0.887 28.512 29.460 -0.102 0.000 1.126 72 W HN 0.064 nan 8.180 nan 0.000 0.652 73 E N 0.614 120.737 120.200 -0.128 0.000 2.307 73 E HA 0.033 4.381 4.350 -0.004 0.000 0.195 73 E C 2.134 178.705 176.600 -0.049 0.000 0.975 73 E CA 0.264 56.645 56.400 -0.031 0.000 0.878 73 E CB -0.036 29.616 29.700 -0.079 0.000 0.845 73 E HN 0.300 nan 8.360 nan 0.000 0.488 74 R N 0.381 120.826 120.500 -0.091 0.000 2.148 74 R HA 0.071 4.409 4.340 -0.004 0.000 0.223 74 R C 0.955 177.221 176.300 -0.057 0.000 1.088 74 R CA 0.646 56.707 56.100 -0.066 0.000 0.985 74 R CB 0.226 30.488 30.300 -0.064 0.000 0.880 74 R HN -0.143 nan 8.270 nan 0.000 0.451 75 S N 0.699 116.357 115.700 -0.071 0.000 2.386 75 S HA 0.292 4.760 4.470 -0.004 0.000 0.152 75 S C -2.705 171.805 174.600 -0.150 0.000 1.511 75 S CA -1.535 56.617 58.200 -0.079 0.000 1.246 75 S CB 0.758 63.889 63.200 -0.116 0.000 1.338 75 S HN -0.141 nan 8.310 nan 0.000 0.409 76 P HA 0.169 nan 4.420 nan 0.000 0.272 76 P C -0.501 176.775 177.300 -0.041 0.000 1.230 76 P CA -0.336 62.753 63.100 -0.019 0.000 0.788 76 P CB 0.390 32.123 31.700 0.055 0.000 0.949 77 W N 2.122 123.508 121.300 0.144 0.000 2.358 77 W HA 0.092 4.752 4.660 -0.001 0.000 0.307 77 W C 1.575 178.145 176.519 0.084 0.000 1.203 77 W CA -0.098 57.332 57.345 0.142 0.000 1.279 77 W CB 0.909 30.487 29.460 0.197 0.000 1.264 77 W HN 0.205 nan 8.180 nan 0.000 0.474 78 V N 4.856 124.940 119.914 0.284 0.000 2.407 78 V HA -0.281 3.837 4.120 -0.004 0.000 0.248 78 V C 2.290 178.394 176.094 0.015 0.000 1.055 78 V CA 2.523 64.808 62.300 -0.026 0.000 1.049 78 V CB -0.198 31.506 31.823 -0.198 0.000 0.662 78 V HN 0.579 nan 8.190 nan 0.000 0.455 79 E N 1.016 121.340 120.200 0.207 0.000 2.274 79 E HA -0.069 4.278 4.350 -0.004 0.000 0.194 79 E C 1.259 177.897 176.600 0.063 0.000 0.996 79 E CA 0.806 57.318 56.400 0.186 0.000 0.840 79 E CB -0.503 29.458 29.700 0.435 0.000 0.772 79 E HN 0.709 nan 8.360 nan 0.000 0.491 80 S N 0.494 116.188 115.700 -0.009 0.000 2.585 80 S HA 0.083 4.551 4.470 -0.004 0.000 0.273 80 S C 0.914 175.333 174.600 -0.302 0.000 1.339 80 S CA -0.528 57.330 58.200 -0.570 0.000 1.028 80 S CB 1.779 64.680 63.200 -0.497 0.000 0.906 80 S HN 0.140 nan 8.310 nan 0.000 0.528 81 E N 0.809 120.777 120.200 -0.386 0.000 2.058 81 E HA -0.142 4.205 4.350 -0.004 0.000 0.194 81 E C 1.725 178.304 176.600 -0.035 0.000 0.997 81 E CA 1.504 57.804 56.400 -0.166 0.000 0.801 81 E CB -0.313 29.280 29.700 -0.179 0.000 0.746 81 E HN 0.735 nan 8.360 nan 0.000 0.450 82 I N 0.574 121.107 120.570 -0.062 0.000 2.252 82 I HA -0.179 3.989 4.170 -0.004 0.000 0.245 82 I C 2.472 178.614 176.117 0.041 0.000 1.102 82 I CA 1.227 62.531 61.300 0.008 0.000 1.385 82 I CB -0.327 37.685 38.000 0.019 0.000 1.064 82 I HN 0.140 nan 8.210 nan 0.000 0.414 83 G N -0.344 108.487 108.800 0.052 0.000 2.402 83 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.216 83 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.216 83 G C 1.640 176.550 174.900 0.018 0.000 1.162 83 G CA 0.731 45.868 45.100 0.061 0.000 0.777 83 G HN 0.387 nan 8.290 nan 0.000 0.539 84 Y N 1.910 122.154 120.300 -0.092 0.000 2.165 84 Y HA -0.160 4.388 4.550 -0.003 0.000 0.286 84 Y C 2.965 178.880 175.900 0.026 0.000 1.155 84 Y CA 2.321 60.371 58.100 -0.084 0.000 1.164 84 Y CB -0.460 37.947 38.460 -0.090 0.000 0.978 84 Y HN 0.183 nan 8.280 nan 0.000 0.513 85 T N 0.535 115.083 114.554 -0.010 0.000 2.770 85 T HA -0.060 4.288 4.350 -0.004 0.000 0.263 85 T C 2.140 176.785 174.700 -0.092 0.000 1.039 85 T CA 1.338 63.389 62.100 -0.082 0.000 1.142 85 T CB -0.768 68.120 68.868 0.033 0.000 0.868 85 T HN 0.462 nan 8.240 nan 0.000 0.435 86 A N 1.118 123.914 122.820 -0.041 0.000 1.940 86 A HA 0.001 4.319 4.320 -0.004 0.000 0.219 86 A C 2.260 179.806 177.584 -0.064 0.000 1.176 86 A CA 1.231 53.248 52.037 -0.035 0.000 0.631 86 A CB -0.838 18.162 19.000 0.000 0.000 0.814 86 A HN 0.466 nan 8.150 nan 0.000 0.446 87 L N -0.470 120.703 121.223 -0.084 0.000 2.109 87 L HA -0.135 4.203 4.340 -0.004 0.000 0.207 87 L C 2.828 179.623 176.870 -0.125 0.000 1.086 87 L CA 1.242 56.023 54.840 -0.098 0.000 0.760 87 L CB -0.380 41.598 42.059 -0.135 0.000 0.910 87 L HN 0.336 nan 8.230 nan 0.000 0.437 88 S N -0.141 115.454 115.700 -0.176 0.000 2.380 88 S HA -0.195 4.273 4.470 -0.004 0.000 0.229 88 S C 1.684 176.185 174.600 -0.165 0.000 1.043 88 S CA 1.424 59.476 58.200 -0.246 0.000 1.038 88 S CB -0.257 62.776 63.200 -0.279 0.000 0.872 88 S HN 0.451 nan 8.310 nan 0.000 0.456 89 E N 0.918 121.047 120.200 -0.119 0.000 2.435 89 E HA 0.080 4.428 4.350 -0.004 0.000 0.195 89 E C 0.322 176.883 176.600 -0.066 0.000 1.029 89 E CA 0.301 56.652 56.400 -0.082 0.000 0.865 89 E CB -0.325 29.339 29.700 -0.060 0.000 0.833 89 E HN 0.354 nan 8.360 nan 0.000 0.510 90 T N 2.319 116.831 114.554 -0.070 0.000 2.869 90 T HA 0.154 4.501 4.350 -0.004 0.000 0.295 90 T C 0.352 175.021 174.700 -0.052 0.000 0.987 90 T CA -0.254 61.814 62.100 -0.053 0.000 1.109 90 T CB 1.344 70.184 68.868 -0.047 0.000 0.932 90 T HN -0.020 nan 8.240 nan 0.000 0.518 91 E N 1.626 121.801 120.200 -0.042 0.000 2.392 91 E HA 0.233 4.581 4.350 -0.004 0.000 0.259 91 E C 0.157 176.738 176.600 -0.031 0.000 1.108 91 E CA -0.389 55.989 56.400 -0.037 0.000 0.916 91 E CB 0.636 30.317 29.700 -0.032 0.000 0.989 91 E HN 0.462 nan 8.360 nan 0.000 0.432 92 S N 2.109 117.794 115.700 -0.024 0.000 2.584 92 S HA 0.134 4.602 4.470 -0.004 0.000 0.270 92 S C -1.934 172.651 174.600 -0.025 0.000 1.346 92 S CA -1.054 57.136 58.200 -0.015 0.000 1.018 92 S CB 0.138 63.333 63.200 -0.008 0.000 0.899 92 S HN 0.393 nan 8.310 nan 0.000 0.542 93 P HA 0.267 nan 4.420 nan 0.000 0.282 93 P C -0.933 176.336 177.300 -0.052 0.000 1.262 93 P CA -0.282 62.793 63.100 -0.041 0.000 0.773 93 P CB 0.460 32.119 31.700 -0.068 0.000 0.879 94 R N 2.035 122.555 120.500 0.032 0.000 2.308 94 R HA 0.464 4.802 4.340 -0.004 0.000 0.305 94 R C -0.172 176.209 176.300 0.135 0.000 1.053 94 R CA -0.889 55.278 56.100 0.111 0.000 0.957 94 R CB 0.714 31.151 30.300 0.228 0.000 1.022 94 R HN 0.408 nan 8.270 nan 0.000 0.461 95 L N 5.071 126.348 121.223 0.090 0.000 2.329 95 L HA 0.606 4.944 4.340 -0.004 0.000 0.279 95 L C -1.156 175.835 176.870 0.202 0.000 1.014 95 L CA -0.251 54.608 54.840 0.032 0.000 0.814 95 L CB 0.973 42.981 42.059 -0.083 0.000 1.257 95 L HN 0.626 nan 8.230 nan 0.000 0.424 96 F N 0.892 120.805 119.950 -0.061 0.000 2.741 96 F HA 0.801 5.325 4.527 -0.005 0.000 0.313 96 F C -0.929 174.811 175.800 -0.100 0.000 1.153 96 F CA -0.864 57.088 58.000 -0.079 0.000 0.931 96 F CB 1.026 40.007 39.000 -0.032 0.000 1.335 96 F HN 0.310 nan 8.300 nan 0.000 0.460 97 S N 0.696 116.393 115.700 -0.006 0.000 2.537 97 S HA 0.770 5.238 4.470 -0.004 0.000 0.301 97 S C -1.109 173.517 174.600 0.044 0.000 1.092 97 S CA -0.749 57.361 58.200 -0.149 0.000 1.048 97 S CB 1.703 64.678 63.200 -0.375 0.000 1.053 97 S HN 0.799 nan 8.310 nan 0.000 0.501 98 S N 0.162 115.862 115.700 0.000 0.000 2.536 98 S HA 0.416 4.884 4.470 -0.004 0.000 0.271 98 S C -0.923 173.695 174.600 0.030 0.000 1.134 98 S CA -0.638 57.668 58.200 0.177 0.000 0.897 98 S CB 0.607 64.098 63.200 0.485 0.000 1.094 98 S HN 0.794 nan 8.310 nan 0.000 0.473 99 H N 3.468 122.691 119.070 0.256 0.000 2.542 99 H HA 0.343 4.897 4.556 -0.004 0.000 0.283 99 H C -0.074 175.539 175.328 0.474 0.000 1.059 99 H CA -0.045 56.008 56.048 0.009 0.000 1.162 99 H CB -0.004 29.169 29.762 -0.981 0.000 1.539 99 H HN 0.335 nan 8.280 nan 0.000 0.543 100 L N 3.954 125.605 121.223 0.713 0.000 2.416 100 L HA 0.143 4.481 4.340 -0.004 0.000 0.272 100 L C -1.846 175.434 176.870 0.684 0.000 1.161 100 L CA -1.700 53.608 54.840 0.780 0.000 0.845 100 L CB 0.433 42.980 42.059 0.813 0.000 1.119 100 L HN -0.061 nan 8.230 nan 0.000 0.464 101 P HA 0.026 nan 4.420 nan 0.000 0.272 101 P C 0.974 178.328 177.300 0.089 0.000 1.230 101 P CA -0.223 62.948 63.100 0.119 0.000 0.788 101 P CB 1.272 33.035 31.700 0.104 0.000 0.949 102 I N 1.129 121.383 120.570 -0.527 0.000 2.194 102 I HA -0.301 3.866 4.170 -0.004 0.000 0.246 102 I C 2.166 178.227 176.117 -0.094 0.000 1.093 102 I CA 1.636 62.469 61.300 -0.778 0.000 1.355 102 I CB -0.210 37.029 38.000 -1.268 0.000 1.046 102 I HN 0.407 nan 8.210 nan 0.000 0.413 103 Q N 0.552 120.310 119.800 -0.070 0.000 2.500 103 Q HA -0.136 4.201 4.340 -0.004 0.000 0.213 103 Q C 1.482 177.591 176.000 0.181 0.000 0.974 103 Q CA 1.232 57.048 55.803 0.023 0.000 0.918 103 Q CB -0.138 28.592 28.738 -0.014 0.000 0.980 103 Q HN 0.583 nan 8.270 nan 0.000 0.505 104 L N -0.402 121.000 121.223 0.299 0.000 2.693 104 L HA 0.344 4.682 4.340 -0.004 0.000 0.235 104 L C 0.212 177.372 176.870 0.484 0.000 1.127 104 L CA -0.362 54.727 54.840 0.415 0.000 0.914 104 L CB 0.143 42.506 42.059 0.506 0.000 1.193 104 L HN 0.033 nan 8.230 nan 0.000 0.502 105 F N 2.753 122.927 119.950 0.374 0.000 2.399 105 F HA 0.349 4.873 4.527 -0.005 0.000 0.342 105 F C -1.750 174.315 175.800 0.443 0.000 1.106 105 F CA -2.845 55.414 58.000 0.432 0.000 1.196 105 F CB 0.616 39.939 39.000 0.537 0.000 1.163 105 F HN -0.229 nan 8.300 nan 0.000 0.547 106 P HA -0.070 nan 4.420 nan 0.000 0.252 106 P C 0.300 177.811 177.300 0.352 0.000 1.147 106 P CA 1.070 64.197 63.100 0.044 0.000 0.779 106 P CB -0.010 31.637 31.700 -0.089 0.000 0.733 107 K N 3.186 123.831 120.400 0.408 0.000 2.160 107 K HA -0.231 4.087 4.320 -0.004 0.000 0.206 107 K C 2.217 179.105 176.600 0.480 0.000 1.047 107 K CA 2.369 58.964 56.287 0.513 0.000 0.930 107 K CB -1.488 31.194 32.500 0.304 0.000 0.720 107 K HN 0.461 nan 8.250 nan 0.000 0.450 108 S N -0.532 115.364 115.700 0.326 0.000 2.419 108 S HA -0.134 4.334 4.470 -0.004 0.000 0.235 108 S C 1.745 176.488 174.600 0.239 0.000 1.019 108 S CA 1.461 59.806 58.200 0.242 0.000 0.982 108 S CB -0.629 62.685 63.200 0.189 0.000 0.789 108 S HN 0.659 nan 8.310 nan 0.000 0.490 109 F N 1.281 121.308 119.950 0.128 0.000 2.216 109 F HA 0.051 4.575 4.527 -0.004 0.000 0.300 109 F C 1.294 177.072 175.800 -0.035 0.000 1.085 109 F CA 1.205 59.224 58.000 0.031 0.000 1.326 109 F CB -0.577 38.440 39.000 0.029 0.000 1.027 109 F HN 0.280 nan 8.300 nan 0.000 0.497 110 F N 0.311 120.270 119.950 0.016 0.000 2.604 110 F HA -0.029 4.497 4.527 -0.003 0.000 0.298 110 F C 2.324 178.039 175.800 -0.141 0.000 1.131 110 F CA 0.868 58.788 58.000 -0.133 0.000 1.457 110 F CB -0.521 38.541 39.000 0.103 0.000 1.095 110 F HN 0.128 nan 8.300 nan 0.000 0.574 111 S N -1.690 114.025 115.700 0.025 0.000 2.568 111 S HA 0.180 4.648 4.470 -0.004 0.000 0.232 111 S C 0.548 175.120 174.600 -0.047 0.000 0.975 111 S CA -0.159 58.043 58.200 0.003 0.000 0.949 111 S CB -0.592 62.637 63.200 0.048 0.000 0.829 111 S HN 0.135 nan 8.310 nan 0.000 0.479 112 S N 1.116 116.736 115.700 -0.133 0.000 2.718 112 S HA 0.519 4.987 4.470 -0.004 0.000 0.300 112 S C 0.138 174.671 174.600 -0.111 0.000 1.117 112 S CA -0.966 57.183 58.200 -0.085 0.000 1.002 112 S CB 1.221 64.411 63.200 -0.017 0.000 1.092 112 S HN 0.255 nan 8.310 nan 0.000 0.542 113 K N 0.534 120.918 120.400 -0.027 0.000 2.410 113 K HA 0.331 4.648 4.320 -0.004 0.000 0.200 113 K C 0.553 177.186 176.600 0.055 0.000 1.023 113 K CA -0.087 56.199 56.287 -0.002 0.000 1.149 113 K CB 0.097 32.596 32.500 -0.001 0.000 0.859 113 K HN 0.693 nan 8.250 nan 0.000 0.514 114 A N 2.158 125.051 122.820 0.121 0.000 2.561 114 A HA -0.006 4.312 4.320 -0.004 0.000 0.234 114 A C -0.208 177.556 177.584 0.299 0.000 1.055 114 A CA 0.370 52.545 52.037 0.231 0.000 0.756 114 A CB 0.085 19.316 19.000 0.383 0.000 0.986 114 A HN 0.225 nan 8.150 nan 0.000 0.505 115 K N 1.181 121.683 120.400 0.169 0.000 2.234 115 K HA 0.463 4.781 4.320 -0.004 0.000 0.277 115 K C -0.536 176.169 176.600 0.175 0.000 1.038 115 K CA -0.457 55.936 56.287 0.177 0.000 0.888 115 K CB 1.441 33.896 32.500 -0.075 0.000 1.091 115 K HN 0.588 nan 8.250 nan 0.000 0.467 116 V N 1.528 121.564 119.914 0.202 0.000 2.483 116 V HA 0.550 4.668 4.120 -0.004 0.000 0.295 116 V C -0.151 175.783 176.094 -0.267 0.000 1.035 116 V CA -0.914 61.316 62.300 -0.118 0.000 0.896 116 V CB 1.194 32.818 31.823 -0.332 0.000 0.986 116 V HN 0.584 nan 8.190 nan 0.000 0.447 117 I N 4.909 125.268 120.570 -0.353 0.000 2.328 117 I HA 0.343 4.511 4.170 -0.004 0.000 0.287 117 I C -0.982 174.829 176.117 -0.509 0.000 1.012 117 I CA -0.464 60.563 61.300 -0.456 0.000 1.195 117 I CB 1.160 38.986 38.000 -0.290 0.000 1.350 117 I HN 0.749 nan 8.210 nan 0.000 0.464 118 Y N 7.371 127.213 120.300 -0.763 0.000 2.350 118 Y HA 0.453 5.001 4.550 -0.003 0.000 0.340 118 Y C -0.708 175.022 175.900 -0.282 0.000 1.006 118 Y CA -0.476 57.296 58.100 -0.547 0.000 1.166 118 Y CB 1.166 39.306 38.460 -0.533 0.000 1.168 118 Y HN 0.501 nan 8.280 nan 0.000 0.502 119 L N 8.299 129.252 121.223 -0.449 0.000 2.287 119 L HA 0.518 4.856 4.340 -0.004 0.000 0.287 119 L C -0.984 175.846 176.870 -0.066 0.000 1.022 119 L CA -0.452 54.292 54.840 -0.159 0.000 0.814 119 L CB 1.092 43.078 42.059 -0.121 0.000 1.217 119 L HN 0.823 nan 8.230 nan 0.000 0.420 120 M N 5.845 125.600 119.600 0.259 0.000 2.436 120 M HA 0.578 5.056 4.480 -0.004 0.000 0.331 120 M C -1.098 175.536 176.300 0.557 0.000 1.135 120 M CA -0.525 55.082 55.300 0.512 0.000 0.987 120 M CB 1.301 34.288 32.600 0.645 0.000 1.687 120 M HN 0.774 nan 8.290 nan 0.000 0.445 121 R N 2.832 123.686 120.500 0.590 0.000 2.698 121 R HA 0.303 4.640 4.340 -0.004 0.000 0.275 121 R C -1.030 175.124 176.300 -0.244 0.000 1.001 121 R CA -0.792 55.480 56.100 0.287 0.000 0.896 121 R CB 1.376 31.751 30.300 0.125 0.000 1.218 121 R HN 0.859 nan 8.270 nan 0.000 0.462 122 N N 4.489 122.500 118.700 -1.149 0.000 2.256 122 N HA -0.058 4.680 4.740 -0.004 0.000 0.277 122 N C -1.661 173.175 175.510 -1.123 0.000 1.362 122 N CA -0.979 50.936 53.050 -1.891 0.000 0.861 122 N CB 0.928 38.532 38.487 -1.472 0.000 1.136 122 N HN 0.392 nan 8.380 nan 0.000 0.492 123 P HA -0.113 nan 4.420 nan 0.000 0.226 123 P C 0.707 177.448 177.300 -0.931 0.000 1.153 123 P CA 1.042 63.485 63.100 -1.094 0.000 0.777 123 P CB 0.337 31.090 31.700 -1.577 0.000 0.794 124 R N 0.020 119.806 120.500 -1.191 0.000 2.081 124 R HA -0.102 4.236 4.340 -0.004 0.000 0.235 124 R C 1.941 177.874 176.300 -0.611 0.000 1.131 124 R CA 1.459 56.835 56.100 -1.206 0.000 0.960 124 R CB -0.686 28.316 30.300 -2.163 0.000 0.856 124 R HN 0.176 nan 8.270 nan 0.000 0.436 125 D N 0.111 120.178 120.400 -0.556 0.000 2.149 125 D HA -0.076 4.561 4.640 -0.004 0.000 0.201 125 D C 2.007 178.163 176.300 -0.240 0.000 0.972 125 D CA 0.889 54.728 54.000 -0.268 0.000 0.835 125 D CB -0.054 40.572 40.800 -0.289 0.000 0.966 125 D HN -0.015 nan 8.370 nan 0.000 0.476 126 V N 1.421 121.152 119.914 -0.304 0.000 2.343 126 V HA -0.213 3.905 4.120 -0.004 0.000 0.247 126 V C 2.616 178.636 176.094 -0.124 0.000 1.051 126 V CA 1.083 63.305 62.300 -0.131 0.000 1.036 126 V CB -0.511 31.341 31.823 0.048 0.000 0.654 126 V HN 0.179 nan 8.190 nan 0.000 0.451 127 L N -0.224 120.709 121.223 -0.484 0.000 1.971 127 L HA -0.204 4.134 4.340 -0.004 0.000 0.215 127 L C 2.465 179.403 176.870 0.112 0.000 1.072 127 L CA 1.835 56.363 54.840 -0.519 0.000 0.758 127 L CB -0.253 41.323 42.059 -0.804 0.000 0.889 127 L HN 0.154 nan 8.230 nan 0.000 0.433 128 V N -0.984 119.038 119.914 0.180 0.000 2.287 128 V HA -0.333 3.785 4.120 -0.004 0.000 0.248 128 V C 2.721 178.943 176.094 0.214 0.000 1.053 128 V CA 2.044 64.518 62.300 0.289 0.000 1.027 128 V CB -0.579 31.395 31.823 0.253 0.000 0.646 128 V HN 0.599 nan 8.190 nan 0.000 0.447 129 S N 0.146 115.889 115.700 0.072 0.000 2.368 129 S HA -0.134 4.334 4.470 -0.004 0.000 0.225 129 S C 2.054 176.592 174.600 -0.103 0.000 1.030 129 S CA 1.778 59.967 58.200 -0.018 0.000 0.999 129 S CB -0.596 62.527 63.200 -0.128 0.000 0.844 129 S HN 0.652 nan 8.310 nan 0.000 0.459 130 G N -0.581 108.169 108.800 -0.082 0.000 2.402 130 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.216 130 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.216 130 G C 1.266 175.948 174.900 -0.364 0.000 1.162 130 G CA 0.885 45.816 45.100 -0.282 0.000 0.777 130 G HN 0.650 nan 8.290 nan 0.000 0.539 131 Y N 0.602 120.698 120.300 -0.340 0.000 2.081 131 Y HA -0.223 4.325 4.550 -0.004 0.000 0.280 131 Y C 2.420 178.042 175.900 -0.464 0.000 1.163 131 Y CA 2.087 59.792 58.100 -0.658 0.000 1.135 131 Y CB -0.281 37.888 38.460 -0.484 0.000 0.970 131 Y HN 0.189 nan 8.280 nan 0.000 0.498 132 F N -1.535 118.222 119.950 -0.322 0.000 2.206 132 F HA -0.155 4.370 4.527 -0.004 0.000 0.298 132 F C 2.156 177.819 175.800 -0.228 0.000 1.090 132 F CA 1.135 58.941 58.000 -0.323 0.000 1.323 132 F CB -0.700 38.205 39.000 -0.159 0.000 1.028 132 F HN 0.125 nan 8.300 nan 0.000 0.492 133 F N -0.204 119.580 119.950 -0.277 0.000 2.095 133 F HA -0.224 4.300 4.527 -0.004 0.000 0.298 133 F C 1.785 177.408 175.800 -0.295 0.000 1.104 133 F CA 1.474 59.242 58.000 -0.387 0.000 1.232 133 F CB -0.877 37.697 39.000 -0.710 0.000 0.987 133 F HN -0.048 nan 8.300 nan 0.000 0.475 134 W N 0.637 121.914 121.300 -0.038 0.000 2.525 134 W HA -0.088 4.570 4.660 -0.003 0.000 0.259 134 W C 2.273 178.659 176.519 -0.221 0.000 1.253 134 W CA 0.344 57.597 57.345 -0.152 0.000 1.262 134 W CB -0.369 29.075 29.460 -0.027 0.000 1.122 134 W HN -0.090 nan 8.180 nan 0.000 0.607 135 K N 0.339 120.708 120.400 -0.053 0.000 2.057 135 K HA -0.155 4.162 4.320 -0.004 0.000 0.207 135 K C 1.359 177.916 176.600 -0.071 0.000 1.049 135 K CA 1.299 57.535 56.287 -0.085 0.000 0.931 135 K CB -0.335 32.085 32.500 -0.132 0.000 0.714 135 K HN 0.055 nan 8.250 nan 0.000 0.440 136 N N -0.149 118.489 118.700 -0.104 0.000 2.461 136 N HA 0.006 4.744 4.740 -0.004 0.000 0.188 136 N C -0.192 175.255 175.510 -0.107 0.000 1.134 136 N CA 0.592 53.590 53.050 -0.087 0.000 0.878 136 N CB 0.215 38.657 38.487 -0.075 0.000 0.972 136 N HN 0.088 nan 8.380 nan 0.000 0.456 137 M N 0.433 119.931 119.600 -0.170 0.000 2.108 137 M HA 0.181 4.659 4.480 -0.004 0.000 0.354 137 M C 1.163 177.299 176.300 -0.275 0.000 1.229 137 M CA -0.072 55.055 55.300 -0.289 0.000 1.081 137 M CB 1.205 33.533 32.600 -0.453 0.000 1.606 137 M HN -0.129 nan 8.290 nan 0.000 0.467 138 K N 2.133 122.434 120.400 -0.166 0.000 2.365 138 K HA -0.058 4.260 4.320 -0.004 0.000 0.199 138 K C 0.884 177.504 176.600 0.033 0.000 1.045 138 K CA 1.260 57.545 56.287 -0.003 0.000 0.962 138 K CB 0.039 32.611 32.500 0.120 0.000 0.759 138 K HN 0.655 nan 8.250 nan 0.000 0.469 139 F N -1.390 118.586 119.950 0.043 0.000 2.682 139 F HA 0.384 4.908 4.527 -0.004 0.000 0.308 139 F C 0.195 176.016 175.800 0.034 0.000 1.093 139 F CA -0.998 57.017 58.000 0.025 0.000 1.244 139 F CB -0.086 38.926 39.000 0.020 0.000 1.052 139 F HN -0.301 nan 8.300 nan 0.000 0.573 140 I N 2.286 122.741 120.570 -0.192 0.000 2.353 140 I HA 0.400 4.568 4.170 -0.004 0.000 0.293 140 I C 0.716 176.805 176.117 -0.046 0.000 0.992 140 I CA -0.476 60.776 61.300 -0.080 0.000 1.268 140 I CB 1.158 39.062 38.000 -0.160 0.000 1.387 140 I HN 0.178 nan 8.210 nan 0.000 0.478 141 K N 5.106 125.431 120.400 -0.124 0.000 2.430 141 K HA 0.482 4.799 4.320 -0.004 0.000 0.280 141 K C 0.116 176.809 176.600 0.155 0.000 1.063 141 K CA 0.007 56.229 56.287 -0.108 0.000 1.071 141 K CB -0.947 31.289 32.500 -0.441 0.000 0.899 141 K HN 0.695 nan 8.250 nan 0.000 0.473 142 K N 4.395 124.905 120.400 0.184 0.000 2.143 142 K HA 0.615 4.932 4.320 -0.004 0.000 0.272 142 K C -1.955 174.814 176.600 0.281 0.000 1.001 142 K CA -1.478 54.945 56.287 0.227 0.000 0.915 142 K CB 0.250 32.810 32.500 0.100 0.000 1.047 142 K HN 0.770 nan 8.250 nan 0.000 0.458 143 P HA 0.260 nan 4.420 nan 0.000 0.274 143 P C 0.723 177.994 177.300 -0.048 0.000 1.231 143 P CA -0.114 62.857 63.100 -0.214 0.000 0.790 143 P CB 1.215 32.711 31.700 -0.341 0.000 0.951 144 K N 0.635 120.989 120.400 -0.077 0.000 2.211 144 K HA 0.026 4.344 4.320 -0.004 0.000 0.203 144 K C 1.260 177.872 176.600 0.020 0.000 1.050 144 K CA 1.645 57.930 56.287 -0.003 0.000 0.945 144 K CB -0.662 31.838 32.500 0.000 0.000 0.732 144 K HN 0.872 nan 8.250 nan 0.000 0.451 145 S N -4.019 111.683 115.700 0.004 0.000 2.611 145 S HA 0.285 4.753 4.470 -0.004 0.000 0.268 145 S C 0.352 174.999 174.600 0.079 0.000 1.156 145 S CA -0.156 58.087 58.200 0.071 0.000 0.817 145 S CB -0.024 63.191 63.200 0.024 0.000 1.122 145 S HN 0.463 nan 8.310 nan 0.000 0.466 146 W N 1.630 122.841 121.300 -0.148 0.000 2.317 146 W HA -0.232 4.425 4.660 -0.004 0.000 0.318 146 W C 1.122 177.500 176.519 -0.235 0.000 1.227 146 W CA 2.611 59.685 57.345 -0.452 0.000 1.269 146 W CB -0.524 28.667 29.460 -0.449 0.000 1.155 146 W HN 0.927 nan 8.180 nan 0.000 0.484 147 E N 0.430 120.446 120.200 -0.307 0.000 2.058 147 E HA -0.303 4.045 4.350 -0.004 0.000 0.194 147 E C 1.969 178.396 176.600 -0.288 0.000 0.997 147 E CA 2.209 58.396 56.400 -0.355 0.000 0.801 147 E CB -0.879 28.720 29.700 -0.168 0.000 0.746 147 E HN 0.503 nan 8.360 nan 0.000 0.450 148 E N -0.443 119.594 120.200 -0.272 0.000 2.051 148 E HA -0.259 4.088 4.350 -0.004 0.000 0.192 148 E C 2.005 178.187 176.600 -0.697 0.000 0.991 148 E CA 1.026 57.170 56.400 -0.427 0.000 0.799 148 E CB -0.269 29.159 29.700 -0.454 0.000 0.748 148 E HN 0.376 nan 8.360 nan 0.000 0.449 149 Y N 0.047 119.945 120.300 -0.669 0.000 2.165 149 Y HA -0.253 4.295 4.550 -0.004 0.000 0.286 149 Y C 1.951 177.713 175.900 -0.230 0.000 1.155 149 Y CA 2.000 59.841 58.100 -0.431 0.000 1.164 149 Y CB -0.513 37.883 38.460 -0.105 0.000 0.978 149 Y HN 0.197 nan 8.280 nan 0.000 0.513 150 F N 0.925 120.530 119.950 -0.575 0.000 2.120 150 F HA -0.259 4.266 4.527 -0.004 0.000 0.300 150 F C 2.332 177.974 175.800 -0.263 0.000 1.095 150 F CA 2.238 59.880 58.000 -0.596 0.000 1.249 150 F CB -0.277 38.178 39.000 -0.909 0.000 0.995 150 F HN 0.106 nan 8.300 nan 0.000 0.480 151 E N -0.107 120.079 120.200 -0.024 0.000 2.047 151 E HA -0.197 4.150 4.350 -0.004 0.000 0.191 151 E C 2.020 178.708 176.600 0.147 0.000 0.987 151 E CA 1.794 58.235 56.400 0.067 0.000 0.799 151 E CB -0.666 29.077 29.700 0.071 0.000 0.752 151 E HN 0.448 nan 8.360 nan 0.000 0.449 152 W N 0.042 121.293 121.300 -0.081 0.000 2.318 152 W HA -0.171 4.486 4.660 -0.004 0.000 0.313 152 W C 2.328 178.776 176.519 -0.118 0.000 1.221 152 W CA 0.915 58.209 57.345 -0.085 0.000 1.266 152 W CB -1.615 27.785 29.460 -0.099 0.000 1.150 152 W HN 0.160 nan 8.180 nan 0.000 0.496 153 F N 0.019 119.880 119.950 -0.149 0.000 2.234 153 F HA -0.205 4.320 4.527 -0.004 0.000 0.299 153 F C 2.246 178.024 175.800 -0.036 0.000 1.087 153 F CA 1.699 59.603 58.000 -0.159 0.000 1.340 153 F CB -0.399 38.403 39.000 -0.330 0.000 1.031 153 F HN -0.248 nan 8.300 nan 0.000 0.500 154 C N -0.041 119.320 119.300 0.102 0.000 2.450 154 C HA -0.074 4.383 4.460 -0.004 0.000 0.279 154 C C 3.035 178.071 174.990 0.077 0.000 1.335 154 C CA 1.444 60.521 59.018 0.097 0.000 1.749 154 C CB -1.439 26.278 27.740 -0.040 0.000 1.963 154 C HN 0.668 nan 8.230 nan 0.000 0.501 155 Q N -0.780 119.056 119.800 0.060 0.000 2.354 155 Q HA 0.350 4.688 4.340 -0.004 0.000 0.203 155 Q C 1.755 177.784 176.000 0.048 0.000 0.933 155 Q CA 1.734 57.568 55.803 0.053 0.000 0.901 155 Q CB -0.672 28.113 28.738 0.077 0.000 1.007 155 Q HN 1.151 nan 8.270 nan 0.000 0.495 156 G N -0.310 108.501 108.800 0.018 0.000 2.141 156 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.231 156 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.231 156 G C 0.664 175.572 174.900 0.013 0.000 0.984 156 G CA 0.928 46.024 45.100 -0.006 0.000 0.660 156 G HN 1.316 nan 8.290 nan 0.000 0.525 157 T N -1.183 113.385 114.554 0.024 0.000 3.285 157 T HA 0.601 4.949 4.350 -0.004 0.000 0.232 157 T C 0.469 175.133 174.700 -0.060 0.000 0.973 157 T CA 0.104 62.220 62.100 0.027 0.000 1.023 157 T CB 0.414 69.279 68.868 -0.006 0.000 1.158 157 T HN 1.535 nan 8.240 nan 0.000 0.590 158 V N -2.007 117.835 119.914 -0.119 0.000 3.074 158 V HA 0.610 4.727 4.120 -0.004 0.000 0.314 158 V C 0.269 176.049 176.094 -0.523 0.000 1.117 158 V CA -1.923 60.266 62.300 -0.185 0.000 1.014 158 V CB 1.369 33.218 31.823 0.044 0.000 1.057 158 V HN 0.384 nan 8.190 nan 0.000 0.438 159 L N 2.124 122.873 121.223 -0.790 0.000 2.678 159 L HA 0.002 4.340 4.340 -0.004 0.000 0.285 159 L C 0.457 177.032 176.870 -0.492 0.000 1.233 159 L CA 0.944 55.243 54.840 -0.902 0.000 0.920 159 L CB -0.969 40.647 42.059 -0.738 0.000 1.176 159 L HN 0.953 nan 8.230 nan 0.000 0.495 160 Y N 0.588 120.435 120.300 -0.755 0.000 4.929 160 Y HA -0.247 4.301 4.550 -0.003 0.000 0.252 160 Y C 1.289 177.085 175.900 -0.173 0.000 0.950 160 Y CA 1.228 59.022 58.100 -0.510 0.000 1.935 160 Y CB -1.797 36.392 38.460 -0.452 0.000 1.440 160 Y HN 1.022 nan 8.280 nan 0.000 0.567 161 G N -0.060 108.674 108.800 -0.110 0.000 2.593 161 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.237 161 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.237 161 G C -0.090 174.923 174.900 0.188 0.000 1.312 161 G CA -0.172 44.948 45.100 0.033 0.000 0.896 161 G HN 1.077 nan 8.290 nan 0.000 0.574 162 S N -0.649 115.140 115.700 0.148 0.000 2.549 162 S HA 0.304 4.772 4.470 -0.004 0.000 0.279 162 S C 0.987 175.571 174.600 -0.027 0.000 1.321 162 S CA 0.926 59.163 58.200 0.062 0.000 1.054 162 S CB 0.535 63.820 63.200 0.142 0.000 0.899 162 S HN 1.090 nan 8.310 nan 0.000 0.497 163 W N 5.293 126.147 121.300 -0.744 0.000 2.363 163 W HA -0.080 4.577 4.660 -0.004 0.000 0.296 163 W C 1.073 177.324 176.519 -0.447 0.000 1.212 163 W CA 1.145 57.834 57.345 -1.094 0.000 1.260 163 W CB -0.353 28.335 29.460 -1.287 0.000 1.131 163 W HN 0.881 nan 8.180 nan 0.000 0.530 164 F N 0.870 120.929 119.950 0.181 0.000 2.113 164 F HA -0.219 4.306 4.527 -0.003 0.000 0.297 164 F C 2.323 178.213 175.800 0.150 0.000 1.103 164 F CA 1.674 59.787 58.000 0.188 0.000 1.248 164 F CB -0.926 38.170 39.000 0.160 0.000 0.999 164 F HN -0.212 nan 8.300 nan 0.000 0.475 165 D N -1.017 119.550 120.400 0.278 0.000 2.084 165 D HA -0.205 4.433 4.640 -0.004 0.000 0.194 165 D C 2.202 178.612 176.300 0.182 0.000 0.990 165 D CA 1.342 55.465 54.000 0.205 0.000 0.826 165 D CB -0.894 39.994 40.800 0.147 0.000 0.971 165 D HN 0.283 nan 8.370 nan 0.000 0.453 166 H N 0.709 119.834 119.070 0.091 0.000 2.292 166 H HA -0.149 4.404 4.556 -0.004 0.000 0.292 166 H C 2.198 177.613 175.328 0.145 0.000 1.100 166 H CA 1.221 57.386 56.048 0.194 0.000 1.238 166 H CB -0.113 29.791 29.762 0.238 0.000 1.355 166 H HN 0.076 nan 8.280 nan 0.000 0.484 167 I N 0.154 120.737 120.570 0.022 0.000 2.179 167 I HA -0.267 3.901 4.170 -0.004 0.000 0.242 167 I C 2.351 178.419 176.117 -0.083 0.000 1.088 167 I CA 1.385 62.595 61.300 -0.149 0.000 1.357 167 I CB -1.257 36.402 38.000 -0.569 0.000 1.051 167 I HN 0.340 nan 8.210 nan 0.000 0.409 168 H N 0.397 119.454 119.070 -0.022 0.000 2.353 168 H HA -0.141 4.413 4.556 -0.004 0.000 0.298 168 H C 2.311 177.598 175.328 -0.067 0.000 1.103 168 H CA 1.813 57.850 56.048 -0.018 0.000 1.293 168 H CB -0.473 29.284 29.762 -0.009 0.000 1.372 168 H HN 0.394 nan 8.280 nan 0.000 0.501 169 G N -0.987 107.823 108.800 0.018 0.000 2.422 169 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.218 169 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.218 169 G C 1.104 175.834 174.900 -0.283 0.000 1.146 169 G CA 0.739 45.732 45.100 -0.177 0.000 0.769 169 G HN 0.456 nan 8.290 nan 0.000 0.547 170 W N -0.455 120.756 121.300 -0.148 0.000 2.704 170 W HA 0.295 4.954 4.660 -0.002 0.000 0.266 170 W C 2.576 178.883 176.519 -0.353 0.000 1.266 170 W CA -0.481 56.734 57.345 -0.217 0.000 1.377 170 W CB 0.164 29.445 29.460 -0.299 0.000 1.082 170 W HN -0.028 nan 8.180 nan 0.000 0.608 171 M N 0.527 120.070 119.600 -0.095 0.000 2.149 171 M HA -0.125 4.352 4.480 -0.004 0.000 0.261 171 M C -0.902 175.269 176.300 -0.214 0.000 1.064 171 M CA 1.526 56.726 55.300 -0.167 0.000 1.102 171 M CB -2.543 29.986 32.600 -0.119 0.000 1.369 171 M HN -0.186 nan 8.290 nan 0.000 0.408 172 P HA -0.123 nan 4.420 nan 0.000 0.220 172 P C 1.555 178.729 177.300 -0.211 0.000 1.144 172 P CA 1.044 64.054 63.100 -0.149 0.000 0.800 172 P CB -0.235 31.399 31.700 -0.111 0.000 0.772 173 M N -1.015 118.354 119.600 -0.385 0.000 2.562 173 M HA -0.015 4.463 4.480 -0.004 0.000 0.257 173 M C 1.896 177.752 176.300 -0.741 0.000 1.099 173 M CA 1.010 55.975 55.300 -0.558 0.000 1.099 173 M CB -0.938 31.169 32.600 -0.822 0.000 1.427 173 M HN 0.068 nan 8.290 nan 0.000 0.489 174 R N -0.095 120.032 120.500 -0.623 0.000 2.341 174 R HA -0.092 4.245 4.340 -0.004 0.000 0.213 174 R C 0.750 177.043 176.300 -0.011 0.000 1.082 174 R CA 0.975 56.947 56.100 -0.213 0.000 1.017 174 R CB -0.285 29.977 30.300 -0.064 0.000 0.860 174 R HN 0.212 nan 8.270 nan 0.000 0.473 175 E N 0.909 121.075 120.200 -0.057 0.000 2.472 175 E HA 0.083 4.430 4.350 -0.004 0.000 0.196 175 E C -0.267 176.367 176.600 0.057 0.000 1.033 175 E CA 0.258 56.663 56.400 0.008 0.000 0.886 175 E CB 0.304 29.995 29.700 -0.014 0.000 0.944 175 E HN 0.328 nan 8.360 nan 0.000 0.492 176 E N 0.925 121.174 120.200 0.080 0.000 2.354 176 E HA 0.006 4.354 4.350 -0.004 0.000 0.269 176 E C 0.929 177.667 176.600 0.229 0.000 1.036 176 E CA -0.139 56.349 56.400 0.148 0.000 0.876 176 E CB 1.569 31.379 29.700 0.183 0.000 1.009 176 E HN -0.241 nan 8.360 nan 0.000 0.416 177 K N 2.190 122.705 120.400 0.192 0.000 2.152 177 K HA -0.119 4.199 4.320 -0.004 0.000 0.206 177 K C 1.090 177.885 176.600 0.325 0.000 1.048 177 K CA 1.523 57.938 56.287 0.212 0.000 0.933 177 K CB -0.369 32.206 32.500 0.125 0.000 0.721 177 K HN 0.578 nan 8.250 nan 0.000 0.447 178 N N -0.537 118.358 118.700 0.326 0.000 2.322 178 N HA 0.042 4.779 4.740 -0.004 0.000 0.216 178 N C -0.530 175.371 175.510 0.652 0.000 1.144 178 N CA -0.237 53.052 53.050 0.398 0.000 0.830 178 N CB -0.386 38.249 38.487 0.247 0.000 1.034 178 N HN 0.287 nan 8.380 nan 0.000 0.484 179 F N 0.780 120.973 119.950 0.404 0.000 2.477 179 F HA 0.501 5.026 4.527 -0.002 0.000 0.335 179 F C -1.219 174.478 175.800 -0.172 0.000 1.130 179 F CA -1.334 56.771 58.000 0.176 0.000 0.948 179 F CB 1.357 40.451 39.000 0.158 0.000 1.154 179 F HN -0.100 nan 8.300 nan 0.000 0.439 180 L N 7.453 128.140 121.223 -0.894 0.000 2.305 180 L HA 0.570 4.908 4.340 -0.004 0.000 0.284 180 L C -1.703 174.734 176.870 -0.722 0.000 1.013 180 L CA -0.766 53.490 54.840 -0.972 0.000 0.819 180 L CB 1.370 42.501 42.059 -1.546 0.000 1.227 180 L HN 0.639 nan 8.230 nan 0.000 0.417 181 L N 6.255 127.280 121.223 -0.330 0.000 2.264 181 L HA 0.614 4.951 4.340 -0.004 0.000 0.289 181 L C -1.233 175.579 176.870 -0.095 0.000 1.044 181 L CA 0.195 54.958 54.840 -0.129 0.000 0.807 181 L CB 0.678 42.807 42.059 0.117 0.000 1.192 181 L HN 0.601 nan 8.230 nan 0.000 0.425 182 L N 3.461 124.649 121.223 -0.059 0.000 2.301 182 L HA 0.733 5.071 4.340 -0.004 0.000 0.264 182 L C -0.214 176.710 176.870 0.090 0.000 1.016 182 L CA -0.763 54.058 54.840 -0.033 0.000 0.821 182 L CB 2.327 44.318 42.059 -0.113 0.000 1.346 182 L HN 0.690 nan 8.230 nan 0.000 0.429 183 S N -1.355 114.418 115.700 0.122 0.000 2.536 183 S HA 0.288 4.756 4.470 -0.004 0.000 0.298 183 S C 0.442 175.186 174.600 0.240 0.000 1.083 183 S CA -0.661 57.699 58.200 0.267 0.000 0.995 183 S CB 1.303 64.721 63.200 0.362 0.000 1.058 183 S HN 0.650 nan 8.310 nan 0.000 0.488 184 Y N 1.796 122.209 120.300 0.188 0.000 2.241 184 Y HA -0.208 4.340 4.550 -0.003 0.000 0.286 184 Y C 1.930 177.962 175.900 0.220 0.000 1.166 184 Y CA 2.315 60.531 58.100 0.195 0.000 1.203 184 Y CB -0.159 38.434 38.460 0.222 0.000 0.977 184 Y HN 0.824 nan 8.280 nan 0.000 0.529 185 E N 0.254 120.728 120.200 0.456 0.000 2.051 185 E HA -0.230 4.117 4.350 -0.004 0.000 0.192 185 E C 2.133 178.850 176.600 0.194 0.000 0.991 185 E CA 1.702 58.318 56.400 0.360 0.000 0.799 185 E CB -0.344 29.600 29.700 0.406 0.000 0.748 185 E HN 0.799 nan 8.360 nan 0.000 0.449 186 E N 0.593 120.880 120.200 0.143 0.000 2.107 186 E HA -0.170 4.178 4.350 -0.004 0.000 0.191 186 E C 2.061 178.655 176.600 -0.010 0.000 0.982 186 E CA 0.697 57.134 56.400 0.062 0.000 0.809 186 E CB -0.259 29.466 29.700 0.042 0.000 0.756 186 E HN 0.216 nan 8.360 nan 0.000 0.459 187 L N 1.463 122.635 121.223 -0.086 0.000 2.079 187 L HA -0.129 4.209 4.340 -0.004 0.000 0.210 187 L C 2.379 179.173 176.870 -0.127 0.000 1.081 187 L CA 2.075 56.752 54.840 -0.271 0.000 0.752 187 L CB -0.449 41.273 42.059 -0.561 0.000 0.896 187 L HN 0.077 nan 8.230 nan 0.000 0.433 188 K N -1.002 119.415 120.400 0.028 0.000 2.098 188 K HA -0.161 4.157 4.320 -0.004 0.000 0.203 188 K C 2.196 178.871 176.600 0.125 0.000 1.051 188 K CA 1.297 57.706 56.287 0.204 0.000 0.957 188 K CB -0.205 32.353 32.500 0.097 0.000 0.738 188 K HN 0.379 nan 8.250 nan 0.000 0.447 189 Q N 0.674 120.527 119.800 0.089 0.000 2.050 189 Q HA -0.100 4.238 4.340 -0.004 0.000 0.202 189 Q C -0.245 175.785 176.000 0.051 0.000 0.980 189 Q CA 1.801 57.646 55.803 0.071 0.000 0.840 189 Q CB 0.127 28.910 28.738 0.075 0.000 0.898 189 Q HN 0.185 nan 8.270 nan 0.000 0.424 190 D N -0.870 119.551 120.400 0.034 0.000 2.400 190 D HA 0.192 4.829 4.640 -0.004 0.000 0.272 190 D C -0.219 176.080 176.300 -0.003 0.000 1.220 190 D CA -0.024 53.988 54.000 0.019 0.000 0.897 190 D CB 0.800 41.606 40.800 0.011 0.000 1.134 190 D HN 0.177 nan 8.370 nan 0.000 0.507 191 T N -0.014 114.551 114.554 0.017 0.000 2.652 191 T HA -0.091 4.257 4.350 -0.004 0.000 0.267 191 T C 1.900 176.581 174.700 -0.032 0.000 1.039 191 T CA 1.406 63.497 62.100 -0.014 0.000 1.153 191 T CB -0.144 68.773 68.868 0.082 0.000 0.863 191 T HN 0.456 nan 8.240 nan 0.000 0.428 192 G N 1.500 110.300 108.800 -0.001 0.000 2.491 192 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.218 192 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.218 192 G C 1.945 176.835 174.900 -0.017 0.000 1.180 192 G CA 1.727 46.824 45.100 -0.005 0.000 0.774 192 G HN 0.643 nan 8.290 nan 0.000 0.562 193 R N -0.045 120.447 120.500 -0.014 0.000 2.105 193 R HA -0.042 4.295 4.340 -0.004 0.000 0.239 193 R C 2.641 178.921 176.300 -0.034 0.000 1.135 193 R CA 2.403 58.492 56.100 -0.017 0.000 0.967 193 R CB -1.858 28.436 30.300 -0.009 0.000 0.861 193 R HN 0.434 nan 8.270 nan 0.000 0.442 194 T N 0.856 115.376 114.554 -0.056 0.000 2.777 194 T HA -0.017 4.331 4.350 -0.004 0.000 0.266 194 T C 2.098 176.743 174.700 -0.092 0.000 1.040 194 T CA 1.381 63.428 62.100 -0.088 0.000 1.141 194 T CB -0.269 68.514 68.868 -0.142 0.000 0.868 194 T HN 0.420 nan 8.240 nan 0.000 0.444 195 I N 1.210 121.726 120.570 -0.090 0.000 2.208 195 I HA -0.196 3.971 4.170 -0.004 0.000 0.245 195 I C 2.651 178.746 176.117 -0.036 0.000 1.097 195 I CA 1.450 62.706 61.300 -0.073 0.000 1.363 195 I CB -0.418 37.547 38.000 -0.059 0.000 1.051 195 I HN 0.333 nan 8.210 nan 0.000 0.413 196 E N 0.592 120.777 120.200 -0.025 0.000 2.110 196 E HA -0.282 4.065 4.350 -0.004 0.000 0.193 196 E C 2.102 178.703 176.600 0.002 0.000 0.988 196 E CA 1.102 57.497 56.400 -0.007 0.000 0.804 196 E CB -0.080 29.617 29.700 -0.005 0.000 0.745 196 E HN 0.379 nan 8.360 nan 0.000 0.458 197 K N 1.200 121.594 120.400 -0.010 0.000 2.057 197 K HA -0.137 4.181 4.320 -0.004 0.000 0.206 197 K C 1.971 178.587 176.600 0.028 0.000 1.050 197 K CA 1.013 57.299 56.287 -0.001 0.000 0.935 197 K CB -0.051 32.430 32.500 -0.032 0.000 0.715 197 K HN 0.022 nan 8.250 nan 0.000 0.439 198 I N 0.643 121.216 120.570 0.005 0.000 2.226 198 I HA -0.375 3.793 4.170 -0.004 0.000 0.245 198 I C 2.387 178.567 176.117 0.105 0.000 1.100 198 I CA 0.960 62.294 61.300 0.056 0.000 1.374 198 I CB -0.377 37.615 38.000 -0.013 0.000 1.057 198 I HN 0.322 nan 8.210 nan 0.000 0.413 199 C N 0.455 119.784 119.300 0.048 0.000 2.413 199 C HA -0.219 4.239 4.460 -0.004 0.000 0.277 199 C C 2.889 177.906 174.990 0.046 0.000 1.228 199 C CA 1.099 60.138 59.018 0.035 0.000 1.731 199 C CB -1.221 26.529 27.740 0.017 0.000 2.042 199 C HN 0.530 nan 8.230 nan 0.000 0.468 200 Q N -0.722 119.113 119.800 0.059 0.000 2.170 200 Q HA -0.205 4.132 4.340 -0.004 0.000 0.203 200 Q C 1.980 178.039 176.000 0.099 0.000 0.976 200 Q CA 1.615 57.455 55.803 0.062 0.000 0.858 200 Q CB -0.360 28.415 28.738 0.061 0.000 0.907 200 Q HN 0.765 nan 8.270 nan 0.000 0.433 201 F N 0.811 120.750 119.950 -0.018 0.000 2.146 201 F HA -0.088 4.437 4.527 -0.004 0.000 0.298 201 F C 1.492 177.284 175.800 -0.013 0.000 1.096 201 F CA 1.181 59.171 58.000 -0.016 0.000 1.275 201 F CB 0.029 39.008 39.000 -0.034 0.000 1.008 201 F HN -0.049 nan 8.300 nan 0.000 0.480 202 L N -0.371 120.788 121.223 -0.107 0.000 2.591 202 L HA 0.226 4.564 4.340 -0.004 0.000 0.228 202 L C 1.503 178.289 176.870 -0.141 0.000 1.133 202 L CA 0.656 55.371 54.840 -0.209 0.000 0.880 202 L CB -0.868 41.152 42.059 -0.065 0.000 1.033 202 L HN 0.434 nan 8.230 nan 0.000 0.450 203 G N 0.392 109.137 108.800 -0.091 0.000 2.149 203 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.235 203 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.235 203 G C 0.016 174.896 174.900 -0.033 0.000 1.018 203 G CA -0.055 45.009 45.100 -0.060 0.000 0.728 203 G HN 0.165 nan 8.290 nan 0.000 0.508 204 K N 0.389 120.777 120.400 -0.019 0.000 2.238 204 K HA 0.844 5.162 4.320 -0.004 0.000 0.239 204 K C 0.438 177.036 176.600 -0.003 0.000 0.987 204 K CA 0.012 56.293 56.287 -0.009 0.000 0.857 204 K CB 1.544 34.042 32.500 -0.003 0.000 1.154 204 K HN 0.558 nan 8.250 nan 0.000 0.439 205 T N -1.715 112.837 114.554 -0.004 0.000 2.908 205 T HA 0.764 5.112 4.350 -0.004 0.000 0.290 205 T C -0.210 174.489 174.700 -0.002 0.000 1.034 205 T CA -0.902 61.197 62.100 -0.002 0.000 1.010 205 T CB 0.988 69.854 68.868 -0.003 0.000 1.068 205 T HN 0.310 nan 8.240 nan 0.000 0.481 206 L N 0.895 122.118 121.223 0.000 0.000 2.381 206 L HA 0.758 5.096 4.340 -0.004 0.000 0.268 206 L C 0.562 177.434 176.870 0.002 0.000 0.997 206 L CA -1.134 53.707 54.840 0.001 0.000 0.818 206 L CB 1.824 43.885 42.059 0.003 0.000 1.310 206 L HN 1.039 nan 8.230 nan 0.000 0.416 207 E N 2.354 122.555 120.200 0.002 0.000 2.366 207 E HA 0.260 4.608 4.350 -0.004 0.000 0.266 207 E C -2.215 174.388 176.600 0.005 0.000 1.051 207 E CA -1.653 54.748 56.400 0.003 0.000 0.884 207 E CB 0.024 29.725 29.700 0.002 0.000 1.006 207 E HN 0.503 nan 8.360 nan 0.000 0.417 208 P HA -0.224 nan 4.420 nan 0.000 0.218 208 P C 1.627 178.932 177.300 0.008 0.000 1.154 208 P CA 2.740 65.844 63.100 0.006 0.000 0.872 208 P CB 0.157 31.860 31.700 0.005 0.000 0.790 209 E N 0.212 120.416 120.200 0.007 0.000 2.153 209 E HA -0.253 4.095 4.350 -0.004 0.000 0.194 209 E C 1.840 178.447 176.600 0.011 0.000 0.988 209 E CA 1.630 58.035 56.400 0.008 0.000 0.811 209 E CB -1.385 28.319 29.700 0.006 0.000 0.746 209 E HN 0.488 nan 8.360 nan 0.000 0.466 210 E N -0.615 119.592 120.200 0.011 0.000 2.072 210 E HA -0.017 4.331 4.350 -0.004 0.000 0.190 210 E C 2.187 178.797 176.600 0.017 0.000 0.982 210 E CA 0.870 57.278 56.400 0.014 0.000 0.803 210 E CB -0.109 29.598 29.700 0.011 0.000 0.755 210 E HN 0.390 nan 8.360 nan 0.000 0.453 211 L N 1.963 123.194 121.223 0.013 0.000 2.012 211 L HA -0.213 4.125 4.340 -0.004 0.000 0.210 211 L C 1.544 178.425 176.870 0.019 0.000 1.073 211 L CA 1.821 56.669 54.840 0.014 0.000 0.748 211 L CB -0.591 41.473 42.059 0.009 0.000 0.891 211 L HN 0.024 nan 8.230 nan 0.000 0.431 212 N N -0.376 118.334 118.700 0.018 0.000 2.205 212 N HA -0.189 4.549 4.740 -0.004 0.000 0.186 212 N C 1.899 177.424 175.510 0.025 0.000 1.015 212 N CA 1.687 54.749 53.050 0.020 0.000 0.862 212 N CB -0.433 38.063 38.487 0.016 0.000 0.986 212 N HN 0.404 nan 8.380 nan 0.000 0.429 213 L N 0.095 121.333 121.223 0.024 0.000 2.156 213 L HA 0.022 4.359 4.340 -0.004 0.000 0.208 213 L C 1.944 178.836 176.870 0.037 0.000 1.095 213 L CA 0.502 55.358 54.840 0.027 0.000 0.770 213 L CB -0.156 41.918 42.059 0.025 0.000 0.914 213 L HN 0.086 nan 8.230 nan 0.000 0.439 214 I N -0.566 120.027 120.570 0.039 0.000 2.202 214 I HA -0.297 3.870 4.170 -0.004 0.000 0.242 214 I C 2.342 178.496 176.117 0.062 0.000 1.091 214 I CA 1.193 62.521 61.300 0.048 0.000 1.368 214 I CB -0.237 37.783 38.000 0.034 0.000 1.058 214 I HN 0.149 nan 8.210 nan 0.000 0.410 215 L N 0.816 122.073 121.223 0.056 0.000 2.013 215 L HA -0.296 4.042 4.340 -0.004 0.000 0.212 215 L C 2.671 179.587 176.870 0.077 0.000 1.073 215 L CA 1.810 56.694 54.840 0.074 0.000 0.753 215 L CB -0.699 41.393 42.059 0.055 0.000 0.890 215 L HN 0.270 nan 8.230 nan 0.000 0.432 216 K N 0.070 120.502 120.400 0.054 0.000 2.032 216 K HA -0.196 4.122 4.320 -0.004 0.000 0.209 216 K C 1.734 178.364 176.600 0.050 0.000 1.048 216 K CA 1.887 58.201 56.287 0.045 0.000 0.927 216 K CB -0.034 32.484 32.500 0.030 0.000 0.712 216 K HN 0.273 nan 8.250 nan 0.000 0.441 217 N N 0.110 118.843 118.700 0.054 0.000 2.422 217 N HA -0.036 4.702 4.740 -0.004 0.000 0.181 217 N C 0.864 176.416 175.510 0.071 0.000 1.080 217 N CA 0.985 54.065 53.050 0.049 0.000 0.893 217 N CB 0.653 39.166 38.487 0.043 0.000 0.973 217 N HN 0.325 nan 8.380 nan 0.000 0.456 218 S N -0.718 115.051 115.700 0.114 0.000 2.572 218 S HA 0.099 4.567 4.470 -0.004 0.000 0.228 218 S C 0.703 175.430 174.600 0.211 0.000 0.963 218 S CA -0.706 57.610 58.200 0.194 0.000 0.939 218 S CB -0.195 63.157 63.200 0.255 0.000 0.804 218 S HN 0.171 nan 8.310 nan 0.000 0.480 219 S N 0.870 116.635 115.700 0.110 0.000 2.579 219 S HA 0.283 4.751 4.470 -0.004 0.000 0.275 219 S C 0.687 175.271 174.600 -0.027 0.000 1.345 219 S CA -0.656 57.578 58.200 0.057 0.000 1.031 219 S CB -0.024 63.208 63.200 0.054 0.000 0.892 219 S HN 0.338 nan 8.310 nan 0.000 0.529 220 F N 1.901 121.714 119.950 -0.229 0.000 2.120 220 F HA -0.160 4.365 4.527 -0.004 0.000 0.300 220 F C 2.615 178.330 175.800 -0.142 0.000 1.095 220 F CA 2.342 60.187 58.000 -0.259 0.000 1.249 220 F CB -0.470 38.361 39.000 -0.281 0.000 0.995 220 F HN 0.771 nan 8.300 nan 0.000 0.480 221 Q N 0.314 120.157 119.800 0.072 0.000 2.046 221 Q HA -0.133 4.205 4.340 -0.004 0.000 0.200 221 Q C 2.252 178.213 176.000 -0.066 0.000 0.975 221 Q CA 2.298 58.108 55.803 0.012 0.000 0.836 221 Q CB -0.524 28.258 28.738 0.073 0.000 0.896 221 Q HN 0.401 nan 8.270 nan 0.000 0.428 222 S N -0.047 115.628 115.700 -0.041 0.000 2.359 222 S HA -0.212 4.256 4.470 -0.004 0.000 0.223 222 S C 1.897 176.451 174.600 -0.076 0.000 1.039 222 S CA 1.764 59.941 58.200 -0.040 0.000 1.042 222 S CB -0.345 62.850 63.200 -0.009 0.000 0.915 222 S HN 0.427 nan 8.310 nan 0.000 0.439 223 M N 0.920 120.447 119.600 -0.122 0.000 2.117 223 M HA -0.125 4.353 4.480 -0.004 0.000 0.262 223 M C 2.352 178.531 176.300 -0.203 0.000 1.065 223 M CA 1.340 56.549 55.300 -0.152 0.000 1.114 223 M CB -0.356 32.132 32.600 -0.187 0.000 1.361 223 M HN 0.203 nan 8.290 nan 0.000 0.408 224 K N 0.247 120.452 120.400 -0.326 0.000 2.097 224 K HA -0.176 4.142 4.320 -0.004 0.000 0.206 224 K C 1.619 178.140 176.600 -0.133 0.000 1.049 224 K CA 1.210 57.323 56.287 -0.290 0.000 0.933 224 K CB 0.135 32.408 32.500 -0.377 0.000 0.717 224 K HN 0.203 nan 8.250 nan 0.000 0.442 225 E N 0.671 120.811 120.200 -0.099 0.000 2.358 225 E HA -0.080 4.267 4.350 -0.004 0.000 0.195 225 E C 0.226 176.803 176.600 -0.038 0.000 1.010 225 E CA 0.261 56.630 56.400 -0.051 0.000 0.856 225 E CB -0.289 29.389 29.700 -0.037 0.000 0.795 225 E HN 0.209 nan 8.360 nan 0.000 0.504 226 N N 1.903 120.576 118.700 -0.045 0.000 2.401 226 N HA -0.008 4.730 4.740 -0.004 0.000 0.255 226 N C 0.662 176.162 175.510 -0.017 0.000 1.110 226 N CA 0.130 53.161 53.050 -0.031 0.000 0.949 226 N CB 0.617 39.085 38.487 -0.032 0.000 1.110 226 N HN -0.138 nan 8.380 nan 0.000 0.490 227 K N 2.686 123.079 120.400 -0.012 0.000 2.160 227 K HA -0.125 4.192 4.320 -0.004 0.000 0.206 227 K C 1.322 177.915 176.600 -0.010 0.000 1.047 227 K CA 1.185 57.475 56.287 0.005 0.000 0.930 227 K CB 0.033 32.534 32.500 0.002 0.000 0.720 227 K HN 0.577 nan 8.250 nan 0.000 0.450 228 M N -0.206 119.363 119.600 -0.053 0.000 2.349 228 M HA -0.030 4.447 4.480 -0.004 0.000 0.266 228 M C 1.679 177.904 176.300 -0.125 0.000 1.076 228 M CA 1.397 56.615 55.300 -0.136 0.000 1.126 228 M CB -0.239 32.279 32.600 -0.136 0.000 1.392 228 M HN -0.095 nan 8.290 nan 0.000 0.440 229 S N 1.028 116.719 115.700 -0.015 0.000 2.511 229 S HA 0.030 4.498 4.470 -0.004 0.000 0.214 229 S C 1.115 175.808 174.600 0.155 0.000 0.997 229 S CA 0.205 58.436 58.200 0.052 0.000 0.908 229 S CB -0.062 63.144 63.200 0.010 0.000 0.803 229 S HN 0.568 nan 8.310 nan 0.000 0.504 230 N N -0.320 118.480 118.700 0.166 0.000 2.203 230 N HA 0.071 4.809 4.740 -0.004 0.000 0.207 230 N C -0.309 175.419 175.510 0.364 0.000 1.130 230 N CA -0.323 52.817 53.050 0.150 0.000 0.861 230 N CB -0.342 38.160 38.487 0.026 0.000 1.005 230 N HN 0.115 nan 8.380 nan 0.000 0.507 231 Y N -0.556 119.891 120.300 0.246 0.000 4.929 231 Y HA -0.304 4.243 4.550 -0.005 0.000 0.252 231 Y C 1.778 177.839 175.900 0.268 0.000 0.950 231 Y CA 0.262 58.583 58.100 0.369 0.000 1.935 231 Y CB -2.432 36.226 38.460 0.331 0.000 1.440 231 Y HN 0.394 nan 8.280 nan 0.000 0.567 232 S N -0.769 115.123 115.700 0.320 0.000 2.474 232 S HA -0.054 4.413 4.470 -0.004 0.000 0.235 232 S C 1.659 176.380 174.600 0.201 0.000 0.997 232 S CA 1.235 59.559 58.200 0.208 0.000 0.949 232 S CB -0.342 62.940 63.200 0.136 0.000 0.766 232 S HN 0.567 nan 8.310 nan 0.000 0.517 233 L N 0.631 122.013 121.223 0.265 0.000 2.446 233 L HA 0.293 4.631 4.340 -0.004 0.000 0.219 233 L C 0.733 177.774 176.870 0.284 0.000 1.116 233 L CA -0.080 54.920 54.840 0.268 0.000 0.844 233 L CB -0.477 41.741 42.059 0.266 0.000 0.970 233 L HN 0.269 nan 8.230 nan 0.000 0.457 234 L N 1.224 122.588 121.223 0.236 0.000 2.678 234 L HA -0.119 4.218 4.340 -0.004 0.000 0.285 234 L C 1.135 178.059 176.870 0.090 0.000 1.233 234 L CA 0.112 54.936 54.840 -0.027 0.000 0.920 234 L CB 0.191 42.183 42.059 -0.111 0.000 1.176 234 L HN 0.181 nan 8.230 nan 0.000 0.495 235 S N 2.560 118.331 115.700 0.118 0.000 2.558 235 S HA 0.054 4.522 4.470 -0.004 0.000 0.291 235 S C 1.095 175.842 174.600 0.244 0.000 1.306 235 S CA -0.007 58.327 58.200 0.224 0.000 1.056 235 S CB 1.189 64.583 63.200 0.325 0.000 0.836 235 S HN 0.479 nan 8.310 nan 0.000 0.504 236 V N 2.256 122.268 119.914 0.164 0.000 3.444 236 V HA 0.096 4.214 4.120 -0.004 0.000 0.271 236 V C 1.896 178.063 176.094 0.122 0.000 1.188 236 V CA 2.230 64.611 62.300 0.135 0.000 1.168 236 V CB -1.708 30.171 31.823 0.093 0.000 0.810 236 V HN 1.046 nan 8.190 nan 0.000 0.500 237 D N -2.290 118.179 120.400 0.115 0.000 2.324 237 D HA 0.184 4.821 4.640 -0.004 0.000 0.235 237 D C 1.339 177.592 176.300 -0.078 0.000 1.095 237 D CA 0.649 54.647 54.000 -0.005 0.000 0.871 237 D CB -0.281 40.468 40.800 -0.086 0.000 0.906 237 D HN 0.738 nan 8.370 nan 0.000 0.522 238 Y N -1.094 119.289 120.300 0.138 0.000 2.572 238 Y HA 0.272 4.821 4.550 -0.003 0.000 0.274 238 Y C 0.776 176.841 175.900 0.276 0.000 1.135 238 Y CA 0.175 58.464 58.100 0.314 0.000 1.230 238 Y CB 1.732 40.330 38.460 0.230 0.000 1.293 238 Y HN 0.266 nan 8.280 nan 0.000 0.501 239 V N -2.237 117.844 119.914 0.279 0.000 2.925 239 V HA 0.926 5.043 4.120 -0.004 0.000 0.311 239 V C -0.481 175.665 176.094 0.087 0.000 1.104 239 V CA -1.479 60.901 62.300 0.134 0.000 0.954 239 V CB 0.769 32.658 31.823 0.110 0.000 1.022 239 V HN -0.048 nan 8.190 nan 0.000 0.427 240 V N 1.730 121.669 119.914 0.042 0.000 2.953 240 V HA 0.617 4.735 4.120 -0.004 0.000 0.304 240 V C 0.851 176.966 176.094 0.034 0.000 1.073 240 V CA 0.466 62.786 62.300 0.035 0.000 1.064 240 V CB 0.288 32.121 31.823 0.018 0.000 1.047 240 V HN 1.180 nan 8.190 nan 0.000 0.478 241 D N 0.736 121.157 120.400 0.036 0.000 3.584 241 D HA -0.192 4.446 4.640 -0.004 0.000 0.153 241 D C 0.229 176.561 176.300 0.053 0.000 0.949 241 D CA 1.757 55.779 54.000 0.038 0.000 1.011 241 D CB -0.336 40.481 40.800 0.027 0.000 0.476 241 D HN 0.740 nan 8.370 nan 0.000 0.460 242 K N 0.552 120.984 120.400 0.054 0.000 2.261 242 K HA 0.714 5.032 4.320 -0.004 0.000 0.242 242 K C 0.626 177.278 176.600 0.086 0.000 1.083 242 K CA -0.011 56.323 56.287 0.079 0.000 0.880 242 K CB 1.470 34.017 32.500 0.078 0.000 1.353 242 K HN 0.623 nan 8.250 nan 0.000 0.486 243 A N 0.819 123.723 122.820 0.140 0.000 5.395 243 A HA -0.256 4.062 4.320 -0.004 0.000 0.324 243 A C -0.268 177.403 177.584 0.145 0.000 1.813 243 A CA 1.369 53.511 52.037 0.176 0.000 0.714 243 A CB -1.211 17.858 19.000 0.115 0.000 1.374 243 A HN 0.574 nan 8.150 nan 0.000 0.390 244 Q N -0.077 119.801 119.800 0.129 0.000 2.771 244 Q HA 0.411 4.748 4.340 -0.004 0.000 0.239 244 Q C 0.774 176.884 176.000 0.183 0.000 1.231 244 Q CA 0.155 56.038 55.803 0.134 0.000 1.056 244 Q CB 0.815 29.602 28.738 0.082 0.000 1.284 244 Q HN 0.744 nan 8.270 nan 0.000 0.558 245 L N 1.771 123.053 121.223 0.098 0.000 2.072 245 L HA -0.018 4.320 4.340 -0.004 0.000 0.205 245 L C 0.413 177.188 176.870 -0.158 0.000 1.079 245 L CA 1.641 56.405 54.840 -0.127 0.000 0.752 245 L CB 0.200 41.983 42.059 -0.460 0.000 0.906 245 L HN 0.403 nan 8.230 nan 0.000 0.436 246 L N 0.849 121.990 121.223 -0.135 0.000 2.358 246 L HA 0.268 4.606 4.340 -0.004 0.000 0.274 246 L C 1.363 178.291 176.870 0.098 0.000 1.136 246 L CA 0.168 54.902 54.840 -0.177 0.000 0.970 246 L CB 0.384 42.096 42.059 -0.579 0.000 1.314 246 L HN 0.182 nan 8.230 nan 0.000 0.427 247 R N 0.537 121.143 120.500 0.177 0.000 2.024 247 R HA 0.007 4.344 4.340 -0.004 0.000 0.216 247 R C 1.924 178.283 176.300 0.099 0.000 1.259 247 R CA 0.866 57.024 56.100 0.096 0.000 1.001 247 R CB 0.322 30.609 30.300 -0.021 0.000 0.881 247 R HN 0.322 nan 8.270 nan 0.000 0.459 248 K N -1.882 118.509 120.400 -0.015 0.000 2.485 248 K HA 0.186 4.503 4.320 -0.004 0.000 0.200 248 K C 0.423 176.696 176.600 -0.546 0.000 1.352 248 K CA 0.798 56.932 56.287 -0.255 0.000 0.953 248 K CB 0.560 32.951 32.500 -0.182 0.000 1.387 248 K HN 0.656 nan 8.250 nan 0.000 0.512 249 G N 0.929 109.570 108.800 -0.265 0.000 2.149 249 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.235 249 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.235 249 G C 0.063 174.857 174.900 -0.177 0.000 1.018 249 G CA 0.584 45.528 45.100 -0.260 0.000 0.728 249 G HN 1.380 nan 8.290 nan 0.000 0.508 250 V N -2.486 117.386 119.914 -0.071 0.000 3.074 250 V HA 0.980 5.098 4.120 -0.004 0.000 0.314 250 V C 0.339 176.508 176.094 0.125 0.000 1.117 250 V CA 0.028 62.345 62.300 0.029 0.000 1.014 250 V CB 1.930 33.708 31.823 -0.076 0.000 1.057 250 V HN 1.322 nan 8.190 nan 0.000 0.438 251 S N 0.709 116.530 115.700 0.202 0.000 2.646 251 S HA 0.787 5.255 4.470 -0.004 0.000 0.276 251 S C 0.987 175.611 174.600 0.039 0.000 1.222 251 S CA 0.137 58.410 58.200 0.123 0.000 1.014 251 S CB 0.853 64.191 63.200 0.231 0.000 0.991 251 S HN 2.815 nan 8.310 nan 0.000 0.533 252 G N 0.873 109.694 108.800 0.034 0.000 2.179 252 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.220 252 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.220 252 G C 0.314 175.065 174.900 -0.247 0.000 0.990 252 G CA 0.312 45.373 45.100 -0.066 0.000 0.646 252 G HN 0.777 nan 8.290 nan 0.000 0.517 253 D N 0.178 120.508 120.400 -0.116 0.000 2.269 253 D HA -0.041 4.597 4.640 -0.004 0.000 0.208 253 D C 2.298 178.557 176.300 -0.069 0.000 0.963 253 D CA 1.477 55.412 54.000 -0.109 0.000 0.864 253 D CB -0.322 40.474 40.800 -0.007 0.000 0.936 253 D HN 0.670 nan 8.370 nan 0.000 0.505 254 W N 1.370 122.594 121.300 -0.127 0.000 2.331 254 W HA -0.191 4.466 4.660 -0.004 0.000 0.291 254 W C 1.154 177.558 176.519 -0.192 0.000 1.214 254 W CA 0.586 57.820 57.345 -0.185 0.000 1.228 254 W CB -0.797 28.286 29.460 -0.628 0.000 1.135 254 W HN -0.019 nan 8.180 nan 0.000 0.537 255 K N 0.669 120.262 120.400 -1.345 0.000 2.280 255 K HA -0.144 4.174 4.320 -0.004 0.000 0.202 255 K C 1.499 177.776 176.600 -0.539 0.000 1.047 255 K CA 1.389 56.968 56.287 -1.180 0.000 0.942 255 K CB -0.282 31.544 32.500 -1.124 0.000 0.739 255 K HN 0.143 nan 8.250 nan 0.000 0.457 256 N N -0.064 118.349 118.700 -0.479 0.000 2.467 256 N HA -0.043 4.694 4.740 -0.004 0.000 0.184 256 N C 0.962 176.040 175.510 -0.721 0.000 1.106 256 N CA 0.796 53.503 53.050 -0.572 0.000 0.892 256 N CB 0.288 38.383 38.487 -0.654 0.000 0.969 256 N HN 0.406 nan 8.380 nan 0.000 0.454 257 H N -1.565 117.435 119.070 -0.116 0.000 2.735 257 H HA 0.162 4.716 4.556 -0.004 0.000 0.250 257 H C -0.092 175.223 175.328 -0.021 0.000 0.948 257 H CA -0.333 55.566 56.048 -0.248 0.000 1.137 257 H CB 0.085 29.577 29.762 -0.450 0.000 1.440 257 H HN -0.016 nan 8.280 nan 0.000 0.444 258 F N 3.902 123.985 119.950 0.221 0.000 2.578 258 F HA 0.052 4.577 4.527 -0.004 0.000 0.376 258 F C 1.526 177.416 175.800 0.149 0.000 1.085 258 F CA -0.328 57.900 58.000 0.380 0.000 1.260 258 F CB 0.437 39.781 39.000 0.574 0.000 1.095 258 F HN -0.012 nan 8.300 nan 0.000 0.573 259 T N 0.003 114.701 114.554 0.239 0.000 2.813 259 T HA 0.207 4.555 4.350 -0.004 0.000 0.297 259 T C 1.306 176.107 174.700 0.168 0.000 1.036 259 T CA -0.886 61.288 62.100 0.123 0.000 1.044 259 T CB 0.927 69.823 68.868 0.047 0.000 0.993 259 T HN 0.309 nan 8.240 nan 0.000 0.535 260 V N 1.911 121.894 119.914 0.115 0.000 2.332 260 V HA -0.164 3.954 4.120 -0.004 0.000 0.248 260 V C 3.089 179.265 176.094 0.137 0.000 1.055 260 V CA 2.292 64.672 62.300 0.134 0.000 1.038 260 V CB -1.714 30.157 31.823 0.081 0.000 0.651 260 V HN 1.092 nan 8.190 nan 0.000 0.450 261 A N -0.762 122.107 122.820 0.081 0.000 1.908 261 A HA -0.317 4.001 4.320 -0.004 0.000 0.218 261 A C 2.187 179.803 177.584 0.053 0.000 1.181 261 A CA 2.149 54.218 52.037 0.055 0.000 0.627 261 A CB -0.476 18.529 19.000 0.009 0.000 0.818 261 A HN 0.638 nan 8.150 nan 0.000 0.445 262 Q N -0.734 119.063 119.800 -0.005 0.000 2.050 262 Q HA -0.072 4.266 4.340 -0.004 0.000 0.202 262 Q C 2.480 178.680 176.000 0.333 0.000 0.980 262 Q CA 1.364 57.105 55.803 -0.104 0.000 0.840 262 Q CB -0.437 27.945 28.738 -0.595 0.000 0.898 262 Q HN 0.675 nan 8.270 nan 0.000 0.424 263 A N 1.382 124.515 122.820 0.521 0.000 1.917 263 A HA -0.298 4.020 4.320 -0.004 0.000 0.219 263 A C 1.847 179.674 177.584 0.405 0.000 1.182 263 A CA 1.928 54.328 52.037 0.606 0.000 0.633 263 A CB -0.533 18.812 19.000 0.575 0.000 0.819 263 A HN 0.381 nan 8.150 nan 0.000 0.448 264 E N -0.532 119.839 120.200 0.285 0.000 2.072 264 E HA -0.159 4.189 4.350 -0.004 0.000 0.191 264 E C 1.551 178.279 176.600 0.214 0.000 0.985 264 E CA 1.040 57.567 56.400 0.212 0.000 0.801 264 E CB -0.167 29.620 29.700 0.146 0.000 0.750 264 E HN 0.546 nan 8.360 nan 0.000 0.452 265 D N 0.272 120.807 120.400 0.225 0.000 2.097 265 D HA -0.154 4.484 4.640 -0.004 0.000 0.195 265 D C 1.641 178.103 176.300 0.270 0.000 0.989 265 D CA 0.788 54.916 54.000 0.213 0.000 0.827 265 D CB -0.331 40.593 40.800 0.207 0.000 0.966 265 D HN 0.062 nan 8.370 nan 0.000 0.456 266 F N 1.728 121.859 119.950 0.301 0.000 2.134 266 F HA -0.183 4.342 4.527 -0.004 0.000 0.299 266 F C 1.892 177.825 175.800 0.222 0.000 1.097 266 F CA 1.323 59.499 58.000 0.294 0.000 1.264 266 F CB -0.026 39.228 39.000 0.423 0.000 1.001 266 F HN -0.195 nan 8.300 nan 0.000 0.479 267 D N 0.299 120.944 120.400 0.408 0.000 2.106 267 D HA -0.233 4.405 4.640 -0.004 0.000 0.191 267 D C 2.286 178.710 176.300 0.206 0.000 0.997 267 D CA 1.378 55.548 54.000 0.282 0.000 0.834 267 D CB -0.489 40.442 40.800 0.218 0.000 0.956 267 D HN 0.213 nan 8.370 nan 0.000 0.448 268 K N 0.086 120.573 120.400 0.146 0.000 2.034 268 K HA -0.214 4.104 4.320 -0.004 0.000 0.214 268 K C 2.211 178.816 176.600 0.008 0.000 1.051 268 K CA 1.095 57.429 56.287 0.078 0.000 0.931 268 K CB -0.398 32.140 32.500 0.063 0.000 0.715 268 K HN 0.084 nan 8.250 nan 0.000 0.446 269 L N 0.369 121.556 121.223 -0.059 0.000 2.056 269 L HA -0.114 4.224 4.340 -0.004 0.000 0.207 269 L C 2.163 178.844 176.870 -0.314 0.000 1.078 269 L CA 1.526 56.218 54.840 -0.245 0.000 0.749 269 L CB -0.575 41.267 42.059 -0.362 0.000 0.901 269 L HN 0.222 nan 8.230 nan 0.000 0.433 270 F N 0.226 120.004 119.950 -0.287 0.000 2.171 270 F HA -0.209 4.316 4.527 -0.004 0.000 0.300 270 F C 2.521 178.305 175.800 -0.026 0.000 1.090 270 F CA 2.205 60.160 58.000 -0.075 0.000 1.293 270 F CB -0.511 38.577 39.000 0.147 0.000 1.013 270 F HN 0.274 nan 8.300 nan 0.000 0.486 271 Q N 0.583 120.510 119.800 0.211 0.000 2.119 271 Q HA -0.200 4.137 4.340 -0.004 0.000 0.201 271 Q C 2.184 178.178 176.000 -0.008 0.000 0.972 271 Q CA 1.582 57.473 55.803 0.147 0.000 0.847 271 Q CB -1.137 27.695 28.738 0.156 0.000 0.903 271 Q HN 0.648 nan 8.270 nan 0.000 0.433 272 E N 0.168 120.323 120.200 -0.076 0.000 2.150 272 E HA -0.171 4.176 4.350 -0.004 0.000 0.193 272 E C 1.741 178.242 176.600 -0.164 0.000 0.985 272 E CA 1.272 57.606 56.400 -0.110 0.000 0.814 272 E CB 0.064 29.688 29.700 -0.126 0.000 0.752 272 E HN 0.650 nan 8.360 nan 0.000 0.466 273 K N -0.513 119.718 120.400 -0.281 0.000 2.211 273 K HA 0.063 4.381 4.320 -0.004 0.000 0.201 273 K C 1.485 178.046 176.600 -0.065 0.000 1.052 273 K CA 0.360 56.487 56.287 -0.267 0.000 0.973 273 K CB 0.249 32.385 32.500 -0.608 0.000 0.766 273 K HN 0.158 nan 8.250 nan 0.000 0.466 274 M N 0.051 119.518 119.600 -0.222 0.000 2.475 274 M HA 0.214 4.691 4.480 -0.004 0.000 0.261 274 M C 1.478 177.781 176.300 0.006 0.000 1.177 274 M CA -0.111 55.069 55.300 -0.200 0.000 0.979 274 M CB -0.127 32.024 32.600 -0.749 0.000 1.482 274 M HN -0.032 nan 8.290 nan 0.000 0.484 275 A N 1.298 124.135 122.820 0.028 0.000 1.969 275 A HA -0.138 4.180 4.320 -0.004 0.000 0.218 275 A C 1.530 179.164 177.584 0.084 0.000 1.169 275 A CA 1.822 53.894 52.037 0.058 0.000 0.635 275 A CB -0.513 18.503 19.000 0.028 0.000 0.810 275 A HN 0.536 nan 8.150 nan 0.000 0.445 276 D N -0.842 119.621 120.400 0.106 0.000 2.349 276 D HA 0.138 4.775 4.640 -0.004 0.000 0.224 276 D C 0.327 176.697 176.300 0.116 0.000 1.029 276 D CA 0.205 54.267 54.000 0.103 0.000 0.879 276 D CB -0.299 40.562 40.800 0.101 0.000 0.906 276 D HN 0.391 nan 8.370 nan 0.000 0.528 277 L N 0.846 122.155 121.223 0.143 0.000 2.346 277 L HA 0.428 4.766 4.340 -0.004 0.000 0.274 277 L C -2.267 174.694 176.870 0.152 0.000 1.007 277 L CA -2.399 52.525 54.840 0.139 0.000 0.818 277 L CB 2.029 44.209 42.059 0.202 0.000 1.284 277 L HN -0.242 nan 8.230 nan 0.000 0.424 278 P HA 0.102 nan 4.420 nan 0.000 0.271 278 P C 0.306 177.648 177.300 0.070 0.000 1.220 278 P CA -0.138 62.987 63.100 0.043 0.000 0.768 278 P CB 0.799 32.483 31.700 -0.025 0.000 0.848 279 R N 2.661 123.244 120.500 0.140 0.000 2.148 279 R HA -0.095 4.242 4.340 -0.004 0.000 0.227 279 R C 2.193 178.539 176.300 0.077 0.000 1.103 279 R CA 2.212 58.452 56.100 0.233 0.000 0.983 279 R CB -1.996 28.424 30.300 0.202 0.000 0.874 279 R HN 0.647 nan 8.270 nan 0.000 0.451 280 E N 0.453 120.642 120.200 -0.018 0.000 2.396 280 E HA 0.039 4.386 4.350 -0.004 0.000 0.200 280 E C 1.904 178.390 176.600 -0.191 0.000 1.023 280 E CA 1.315 57.669 56.400 -0.076 0.000 0.857 280 E CB -0.512 29.154 29.700 -0.056 0.000 0.775 280 E HN 0.484 nan 8.360 nan 0.000 0.525 281 L N -1.171 119.835 121.223 -0.361 0.000 2.313 281 L HA 0.234 4.572 4.340 -0.004 0.000 0.214 281 L C -0.172 176.177 176.870 -0.868 0.000 1.119 281 L CA 0.724 55.163 54.840 -0.667 0.000 0.809 281 L CB 0.152 41.614 42.059 -0.994 0.000 0.933 281 L HN 0.319 nan 8.230 nan 0.000 0.449 282 F N 0.823 120.599 119.950 -0.290 0.000 2.366 282 F HA 0.401 4.925 4.527 -0.004 0.000 0.366 282 F C -1.772 173.482 175.800 -0.910 0.000 1.096 282 F CA -2.594 54.930 58.000 -0.793 0.000 1.060 282 F CB 0.440 38.980 39.000 -0.766 0.000 1.282 282 F HN -0.077 nan 8.300 nan 0.000 0.450 283 P HA 0.047 nan 4.420 nan 0.000 0.238 283 P C -1.379 175.978 177.300 0.093 0.000 1.714 283 P CA 0.232 63.252 63.100 -0.132 0.000 0.908 283 P CB -0.723 30.997 31.700 0.034 0.000 1.893 284 W N -2.123 119.257 121.300 0.132 0.000 3.213 284 W HA 0.650 5.307 4.660 -0.005 0.000 0.318 284 W C -0.268 176.273 176.519 0.036 0.000 1.248 284 W CA -0.248 57.135 57.345 0.064 0.000 1.187 284 W CB 0.356 29.822 29.460 0.009 0.000 1.403 284 W HN 0.286 nan 8.180 nan 0.000 0.556 285 E N 0.000 120.327 120.200 0.212 0.000 2.725 285 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 285 E CA 0.000 56.557 56.400 0.261 0.000 0.976 285 E CB 0.000 29.916 29.700 0.360 0.000 0.812 285 E HN 0.000 nan 8.360 nan 0.000 0.440