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 2wbj_1_D DATA FIRST_RESID -1 DATA SEQUENCE MXDFARVHFI SALHGSGGGS GGGGGAVVSQ HPSWVISKSG TSVKIEcRSL DATA SEQUENCE DFQATTMFWY RQFPKQSLML MATSNEGSKA TYEQGVEKDK FLINHASLTL DATA SEQUENCE STLTVTSAHP EDSSFYIcSA RDLTSGANNE QFFGPGTRLT VTEDLKNVFP DATA SEQUENCE PEVAVFEPSE AEISHTQKAT LVcLATGFYP DHVELSWWVN GKEVHSGVST DATA SEQUENCE DPQPLKEQPA LNDSRYSLSS RLRVSATFWQ NPRNHFRcQV QFYGLSENDE DATA SEQUENCE WTQDRAKPVT QIVSAEAWGR S 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 -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.276 176.300 -0.041 0.000 1.140 -1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 -1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 F N 0.990 120.939 119.950 -0.002 0.000 2.304 2 F HA 0.533 5.060 4.527 -0.000 0.000 0.267 2 F C 1.171 176.967 175.800 -0.008 0.000 1.062 2 F CA 0.002 58.002 58.000 0.000 0.000 1.112 2 F CB -0.265 38.739 39.000 0.007 0.000 1.118 2 F HN 0.165 nan 8.300 nan 0.000 0.575 3 A N 1.973 124.924 122.820 0.219 0.000 2.565 3 A HA 0.110 4.430 4.320 -0.000 0.000 0.237 3 A C -0.291 177.315 177.584 0.035 0.000 1.053 3 A CA -0.017 52.069 52.037 0.081 0.000 0.755 3 A CB -0.019 19.016 19.000 0.058 0.000 0.980 3 A HN 0.282 nan 8.150 nan 0.000 0.506 4 R N 2.366 122.846 120.500 -0.033 0.000 2.393 4 R HA 0.385 4.725 4.340 -0.000 0.000 0.310 4 R C -0.973 175.258 176.300 -0.114 0.000 0.968 4 R CA -0.787 55.276 56.100 -0.060 0.000 0.867 4 R CB 1.076 31.325 30.300 -0.085 0.000 1.124 4 R HN 0.418 nan 8.270 nan 0.000 0.450 5 V N 4.136 124.034 119.914 -0.026 0.000 2.485 5 V HA 0.006 4.126 4.120 -0.000 0.000 0.287 5 V C 0.781 176.918 176.094 0.071 0.000 1.022 5 V CA 0.102 62.411 62.300 0.015 0.000 1.067 5 V CB -0.348 31.509 31.823 0.057 0.000 0.967 5 V HN 0.605 nan 8.190 nan 0.000 0.479 6 H N 4.317 123.438 119.070 0.085 0.000 2.615 6 H HA 0.500 5.056 4.556 -0.000 0.000 0.363 6 H C -0.143 175.275 175.328 0.150 0.000 1.148 6 H CA -0.325 55.763 56.048 0.065 0.000 1.401 6 H CB 0.944 30.690 29.762 -0.025 0.000 1.461 6 H HN 0.688 nan 8.280 nan 0.000 0.588 7 F N 0.300 120.348 119.950 0.164 0.000 2.561 7 F HA 0.459 4.985 4.527 -0.000 0.000 0.321 7 F C -1.000 174.815 175.800 0.025 0.000 1.065 7 F CA -1.425 56.618 58.000 0.072 0.000 0.934 7 F CB 0.584 39.615 39.000 0.051 0.000 1.215 7 F HN 0.227 nan 8.300 nan 0.000 0.471 8 I N 2.406 123.030 120.570 0.091 0.000 2.471 8 I HA 0.127 4.297 4.170 -0.000 0.000 0.286 8 I C 0.574 176.734 176.117 0.071 0.000 1.079 8 I CA 0.523 61.813 61.300 -0.017 0.000 1.398 8 I CB 0.974 38.982 38.000 0.014 0.000 1.403 8 I HN 0.766 nan 8.210 nan 0.000 0.530 9 S N 5.844 121.496 115.700 -0.080 0.000 2.525 9 S HA 0.394 4.864 4.470 -0.000 0.000 0.285 9 S C 0.259 174.881 174.600 0.038 0.000 1.283 9 S CA -0.766 57.448 58.200 0.022 0.000 1.072 9 S CB 0.059 63.217 63.200 -0.071 0.000 0.867 9 S HN 0.690 nan 8.310 nan 0.000 0.492 10 A N 5.732 128.587 122.820 0.058 0.000 2.488 10 A HA 0.409 4.729 4.320 -0.000 0.000 0.249 10 A C 0.078 177.591 177.584 -0.118 0.000 1.083 10 A CA -0.292 51.730 52.037 -0.026 0.000 0.768 10 A CB -0.097 18.880 19.000 -0.039 0.000 1.017 10 A HN 0.862 nan 8.150 nan 0.000 0.496 11 L N 3.100 124.266 121.223 -0.095 0.000 2.418 11 L HA 0.255 4.594 4.340 -0.000 0.000 0.265 11 L C 0.530 177.305 176.870 -0.157 0.000 1.143 11 L CA -0.471 54.315 54.840 -0.090 0.000 0.809 11 L CB 0.465 42.511 42.059 -0.022 0.000 1.124 11 L HN 0.638 nan 8.230 nan 0.000 0.456 12 H N 1.206 120.287 119.070 0.018 0.000 2.646 12 H HA 0.173 4.729 4.556 -0.000 0.000 0.325 12 H C 0.301 175.636 175.328 0.012 0.000 1.075 12 H CA -0.142 55.915 56.048 0.016 0.000 1.421 12 H CB 1.306 31.077 29.762 0.014 0.000 1.461 12 H HN 0.770 nan 8.280 nan 0.000 0.525 13 G N 1.704 110.576 108.800 0.120 0.000 2.636 13 G HA2 0.022 3.982 3.960 -0.000 0.000 0.246 13 G HA3 0.022 3.982 3.960 -0.000 0.000 0.246 13 G C 0.246 175.187 174.900 0.067 0.000 1.216 13 G CA -0.499 44.643 45.100 0.070 0.000 0.854 13 G HN 0.567 nan 8.290 nan 0.000 0.572 14 S N -0.314 115.411 115.700 0.042 0.000 2.546 14 S HA 0.411 4.880 4.470 -0.000 0.000 0.290 14 S C 1.562 176.179 174.600 0.028 0.000 1.290 14 S CA 1.239 59.457 58.200 0.030 0.000 1.069 14 S CB 0.103 63.315 63.200 0.021 0.000 0.846 14 S HN 2.203 nan 8.310 nan 0.000 0.495 15 G N 3.090 111.903 108.800 0.022 0.000 2.376 15 G HA2 0.179 4.139 3.960 -0.000 0.000 0.208 15 G HA3 0.179 4.139 3.960 -0.000 0.000 0.208 15 G C 1.174 176.084 174.900 0.016 0.000 1.032 15 G CA 0.322 45.434 45.100 0.019 0.000 0.641 15 G HN 2.329 nan 8.290 nan 0.000 0.503 16 G N -1.079 107.736 108.800 0.025 0.000 2.746 16 G HA2 0.561 4.521 3.960 -0.000 0.000 0.685 16 G HA3 0.561 4.521 3.960 -0.000 0.000 0.685 16 G C 0.507 175.376 174.900 -0.051 0.000 1.350 16 G CA 0.954 46.051 45.100 -0.006 0.000 0.837 16 G HN 2.545 nan 8.290 nan 0.000 0.564 17 G N -1.619 107.079 108.800 -0.170 0.000 1.985 17 G HA2 0.704 4.664 3.960 -0.000 0.000 0.303 17 G HA3 0.704 4.664 3.960 -0.000 0.000 0.303 17 G C 0.463 175.216 174.900 -0.246 0.000 1.730 17 G CA 1.229 46.232 45.100 -0.162 0.000 1.057 17 G HN 2.145 nan 8.290 nan 0.000 0.515 18 S N 0.075 115.562 115.700 -0.356 0.000 1.891 18 S HA -0.307 4.163 4.470 -0.000 0.000 0.224 18 S C 2.932 177.264 174.600 -0.447 0.000 0.993 18 S CA 2.976 60.990 58.200 -0.311 0.000 1.595 18 S CB -1.242 61.884 63.200 -0.124 0.000 2.103 18 S HN 2.809 nan 8.310 nan 0.000 0.555 19 G N 1.155 109.723 108.800 -0.386 0.000 3.024 19 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.339 19 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.339 19 G C 1.066 175.909 174.900 -0.095 0.000 1.200 19 G CA 1.531 46.476 45.100 -0.258 0.000 0.968 19 G HN 1.695 nan 8.290 nan 0.000 0.593 20 G N -0.058 108.733 108.800 -0.016 0.000 2.662 20 G HA2 0.403 4.363 3.960 -0.000 0.000 0.215 20 G HA3 0.403 4.363 3.960 -0.000 0.000 0.215 20 G C 1.485 176.404 174.900 0.032 0.000 1.310 20 G CA 2.235 47.359 45.100 0.040 0.000 0.849 20 G HN 1.627 nan 8.290 nan 0.000 0.568 21 G N -1.041 107.795 108.800 0.060 0.000 2.964 21 G HA2 0.429 4.389 3.960 -0.000 0.000 0.191 21 G HA3 0.429 4.389 3.960 -0.000 0.000 0.191 21 G C 0.920 175.833 174.900 0.023 0.000 1.978 21 G CA 0.624 45.755 45.100 0.052 0.000 0.861 21 G HN 1.733 nan 8.290 nan 0.000 0.584 22 G N -1.202 107.615 108.800 0.027 0.000 2.520 22 G HA2 0.480 4.440 3.960 -0.000 0.000 0.264 22 G HA3 0.480 4.440 3.960 -0.000 0.000 0.264 22 G C 0.427 175.306 174.900 -0.035 0.000 1.140 22 G CA 0.519 45.620 45.100 0.002 0.000 1.012 22 G HN 2.190 nan 8.290 nan 0.000 0.511 23 G N -1.495 107.257 108.800 -0.080 0.000 2.361 23 G HA2 0.742 4.702 3.960 -0.000 0.000 0.305 23 G HA3 0.742 4.702 3.960 -0.000 0.000 0.305 23 G C -0.578 174.131 174.900 -0.319 0.000 1.367 23 G CA 0.959 45.954 45.100 -0.176 0.000 0.951 23 G HN 2.579 nan 8.290 nan 0.000 0.615 24 A N -0.909 121.606 122.820 -0.509 0.000 2.521 24 A HA 0.782 5.102 4.320 -0.000 0.000 0.298 24 A C -0.623 176.632 177.584 -0.549 0.000 1.044 24 A CA 0.205 51.779 52.037 -0.771 0.000 0.911 24 A CB 0.794 18.489 19.000 -2.176 0.000 1.376 24 A HN 2.320 nan 8.150 nan 0.000 0.392 25 V N 0.532 120.392 119.914 -0.090 0.000 2.735 25 V HA 0.934 5.054 4.120 -0.000 0.000 0.310 25 V C 0.079 176.266 176.094 0.154 0.000 1.061 25 V CA -0.788 61.514 62.300 0.003 0.000 0.913 25 V CB 1.238 33.062 31.823 0.001 0.000 1.005 25 V HN 1.548 nan 8.190 nan 0.000 0.428 26 V N 0.937 120.934 119.914 0.138 0.000 2.581 26 V HA 0.954 5.074 4.120 -0.000 0.000 0.303 26 V C 0.180 176.277 176.094 0.006 0.000 1.041 26 V CA -0.241 62.110 62.300 0.084 0.000 0.907 26 V CB 1.342 33.225 31.823 0.100 0.000 0.994 26 V HN 1.288 nan 8.190 nan 0.000 0.442 27 S N 2.813 118.492 115.700 -0.036 0.000 2.482 27 S HA 0.669 5.139 4.470 -0.000 0.000 0.303 27 S C -0.747 173.761 174.600 -0.152 0.000 1.091 27 S CA -0.632 57.516 58.200 -0.086 0.000 1.057 27 S CB 1.749 64.956 63.200 0.012 0.000 1.031 27 S HN 0.926 nan 8.310 nan 0.000 0.485 28 Q N 1.542 121.154 119.800 -0.313 0.000 2.325 28 Q HA 0.429 4.768 4.340 -0.000 0.000 0.270 28 Q C -1.777 173.948 176.000 -0.458 0.000 1.020 28 Q CA -0.447 55.201 55.803 -0.258 0.000 0.785 28 Q CB 1.112 29.741 28.738 -0.180 0.000 1.259 28 Q HN 0.941 nan 8.270 nan 0.000 0.452 29 H N 3.113 122.176 119.070 -0.012 0.000 2.877 29 H HA 0.398 4.954 4.556 -0.000 0.000 0.347 29 H C -2.416 172.900 175.328 -0.021 0.000 1.042 29 H CA -1.750 54.284 56.048 -0.023 0.000 1.276 29 H CB 1.882 31.636 29.762 -0.013 0.000 1.681 29 H HN 0.477 nan 8.280 nan 0.000 0.521 30 P HA 0.196 nan 4.420 nan 0.000 0.281 30 P C 0.055 177.329 177.300 -0.042 0.000 1.264 30 P CA -0.630 62.525 63.100 0.091 0.000 0.824 30 P CB 1.667 33.401 31.700 0.058 0.000 1.092 31 S N -0.999 114.654 115.700 -0.079 0.000 2.406 31 S HA 0.041 4.511 4.470 -0.000 0.000 0.224 31 S C -0.108 174.094 174.600 -0.663 0.000 1.030 31 S CA 0.908 58.880 58.200 -0.379 0.000 0.958 31 S CB -0.390 62.595 63.200 -0.358 0.000 0.811 31 S HN 0.513 nan 8.310 nan 0.000 0.489 32 W N 0.393 121.516 121.300 -0.294 0.000 2.844 32 W HA 0.705 5.365 4.660 -0.000 0.000 0.340 32 W C -1.209 175.249 176.519 -0.102 0.000 1.093 32 W CA -0.759 56.387 57.345 -0.332 0.000 1.212 32 W CB 0.998 30.096 29.460 -0.604 0.000 1.422 32 W HN -0.323 nan 8.180 nan 0.000 0.515 33 V N 3.555 123.623 119.914 0.257 0.000 2.841 33 V HA 0.555 4.675 4.120 -0.000 0.000 0.310 33 V C -0.909 175.359 176.094 0.290 0.000 1.090 33 V CA -1.089 61.339 62.300 0.213 0.000 0.930 33 V CB 1.860 33.741 31.823 0.096 0.000 1.014 33 V HN 0.322 nan 8.190 nan 0.000 0.425 34 I N 3.216 123.895 120.570 0.180 0.000 2.468 34 I HA 0.672 4.842 4.170 -0.000 0.000 0.284 34 I C -0.019 176.167 176.117 0.114 0.000 1.038 34 I CA -0.136 61.245 61.300 0.134 0.000 1.083 34 I CB 1.952 40.007 38.000 0.091 0.000 1.223 34 I HN 0.647 nan 8.210 nan 0.000 0.443 35 S N 5.340 121.107 115.700 0.112 0.000 2.568 35 S HA 0.625 5.095 4.470 -0.000 0.000 0.293 35 S C -0.645 174.009 174.600 0.090 0.000 1.089 35 S CA -0.909 57.342 58.200 0.086 0.000 0.945 35 S CB 2.065 65.299 63.200 0.056 0.000 1.077 35 S HN 0.556 nan 8.310 nan 0.000 0.485 36 K N 1.879 122.321 120.400 0.070 0.000 2.350 36 K HA 0.187 4.507 4.320 -0.000 0.000 0.279 36 K C 0.059 176.664 176.600 0.009 0.000 1.027 36 K CA -0.113 56.207 56.287 0.055 0.000 0.969 36 K CB 0.495 33.022 32.500 0.045 0.000 0.954 36 K HN 0.873 nan 8.250 nan 0.000 0.474 37 S N 2.197 117.891 115.700 -0.010 0.000 2.515 37 S HA 0.253 4.723 4.470 -0.000 0.000 0.285 37 S C 0.971 175.460 174.600 -0.185 0.000 1.265 37 S CA 0.161 58.291 58.200 -0.117 0.000 1.079 37 S CB 0.563 63.702 63.200 -0.102 0.000 0.877 37 S HN 0.929 nan 8.310 nan 0.000 0.493 38 G N 2.270 110.913 108.800 -0.261 0.000 2.284 38 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.201 38 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.201 38 G C 0.182 175.034 174.900 -0.079 0.000 0.998 38 G CA -0.098 44.898 45.100 -0.174 0.000 0.651 38 G HN 1.460 nan 8.290 nan 0.000 0.489 39 T N 0.235 114.756 114.554 -0.056 0.000 2.928 39 T HA 0.683 5.033 4.350 -0.000 0.000 0.284 39 T C 0.608 175.297 174.700 -0.018 0.000 1.008 39 T CA 0.504 62.591 62.100 -0.022 0.000 1.057 39 T CB 1.781 70.647 68.868 -0.003 0.000 1.018 39 T HN 1.322 nan 8.240 nan 0.000 0.493 40 S N 0.894 116.587 115.700 -0.011 0.000 2.580 40 S HA 0.548 5.018 4.470 -0.000 0.000 0.274 40 S C -0.237 174.353 174.600 -0.018 0.000 1.329 40 S CA -0.843 57.350 58.200 -0.012 0.000 1.036 40 S CB 0.630 63.823 63.200 -0.010 0.000 0.919 40 S HN 0.719 nan 8.310 nan 0.000 0.515 41 V N 2.315 122.209 119.914 -0.034 0.000 2.540 41 V HA 0.535 4.655 4.120 -0.000 0.000 0.302 41 V C -0.203 175.832 176.094 -0.099 0.000 1.035 41 V CA -0.711 61.553 62.300 -0.060 0.000 0.873 41 V CB 1.722 33.498 31.823 -0.078 0.000 0.992 41 V HN 0.960 nan 8.190 nan 0.000 0.428 42 K N 4.631 124.977 120.400 -0.090 0.000 2.358 42 K HA 0.734 5.053 4.320 -0.000 0.000 0.260 42 K C -1.389 175.146 176.600 -0.108 0.000 0.956 42 K CA -0.456 55.769 56.287 -0.103 0.000 0.834 42 K CB 1.393 33.859 32.500 -0.057 0.000 1.102 42 K HN 0.619 nan 8.250 nan 0.000 0.431 43 I N 2.985 123.456 120.570 -0.165 0.000 2.433 43 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 43 I C -0.261 175.872 176.117 0.028 0.000 1.001 43 I CA -0.750 60.493 61.300 -0.095 0.000 1.119 43 I CB 1.940 39.844 38.000 -0.161 0.000 1.289 43 I HN 0.440 nan 8.210 nan 0.000 0.438 44 E N 4.432 124.697 120.200 0.110 0.000 2.191 44 E HA 0.364 4.714 4.350 -0.000 0.000 0.278 44 E C -1.397 175.306 176.600 0.171 0.000 0.972 44 E CA -0.598 55.888 56.400 0.144 0.000 0.804 44 E CB 2.576 32.327 29.700 0.084 0.000 1.110 44 E HN 0.532 nan 8.360 nan 0.000 0.394 45 c N 4.669 123.353 118.600 0.141 0.000 2.316 45 c HA 0.421 4.991 4.570 -0.000 0.000 0.324 45 c C -0.485 173.539 174.090 -0.110 0.000 1.226 45 c CA -0.506 55.789 56.329 -0.056 0.000 1.450 45 c CB -0.488 41.831 42.510 -0.319 0.000 2.123 45 c HN 0.700 nan 8.230 nan 0.000 0.454 46 R N 3.789 124.231 120.500 -0.098 0.000 2.494 46 R HA 0.540 4.879 4.340 -0.000 0.000 0.305 46 R C -0.261 175.938 176.300 -0.167 0.000 0.959 46 R CA -0.136 55.892 56.100 -0.119 0.000 0.864 46 R CB 2.088 32.356 30.300 -0.054 0.000 1.159 46 R HN 0.827 nan 8.270 nan 0.000 0.446 47 S N 2.860 118.382 115.700 -0.296 0.000 2.499 47 S HA 0.300 4.770 4.470 -0.000 0.000 0.279 47 S C 0.821 175.202 174.600 -0.364 0.000 1.219 47 S CA -0.792 57.100 58.200 -0.513 0.000 1.062 47 S CB 1.053 63.526 63.200 -1.212 0.000 0.978 47 S HN 0.582 nan 8.310 nan 0.000 0.489 48 L N 1.161 122.263 121.223 -0.203 0.000 2.362 48 L HA 0.244 4.584 4.340 -0.000 0.000 0.204 48 L C 1.931 178.771 176.870 -0.051 0.000 1.060 48 L CA 0.314 55.099 54.840 -0.091 0.000 0.827 48 L CB -0.179 41.865 42.059 -0.025 0.000 1.027 48 L HN 0.622 nan 8.230 nan 0.000 0.474 49 D N -0.128 120.295 120.400 0.039 0.000 2.346 49 D HA 0.073 4.713 4.640 -0.000 0.000 0.206 49 D C 0.127 176.520 176.300 0.155 0.000 1.001 49 D CA 0.538 54.593 54.000 0.092 0.000 0.871 49 D CB 0.727 41.586 40.800 0.098 0.000 0.943 49 D HN 0.161 nan 8.370 nan 0.000 0.518 50 F N -0.888 119.026 119.950 -0.060 0.000 2.726 50 F HA 0.531 5.058 4.527 -0.000 0.000 0.324 50 F C -1.116 174.682 175.800 -0.004 0.000 1.140 50 F CA -1.156 56.825 58.000 -0.031 0.000 0.964 50 F CB 1.149 40.121 39.000 -0.047 0.000 1.399 50 F HN -0.471 nan 8.300 nan 0.000 0.491 51 Q N 1.208 121.032 119.800 0.040 0.000 2.333 51 Q HA 0.714 5.054 4.340 -0.000 0.000 0.267 51 Q C -1.324 174.712 176.000 0.061 0.000 1.012 51 Q CA -1.310 54.452 55.803 -0.070 0.000 0.824 51 Q CB 2.320 31.072 28.738 0.023 0.000 1.290 51 Q HN 0.905 nan 8.270 nan 0.000 0.449 52 A N 1.320 124.114 122.820 -0.043 0.000 2.318 52 A HA 0.350 4.670 4.320 -0.000 0.000 0.317 52 A C 0.544 178.201 177.584 0.121 0.000 1.159 52 A CA -0.466 51.635 52.037 0.106 0.000 0.799 52 A CB 1.404 20.447 19.000 0.072 0.000 1.194 52 A HN 0.745 nan 8.150 nan 0.000 0.479 53 T N 1.007 115.622 114.554 0.102 0.000 3.055 53 T HA 0.157 4.507 4.350 -0.000 0.000 0.265 53 T C 0.413 175.073 174.700 -0.066 0.000 1.111 53 T CA 1.794 63.897 62.100 0.005 0.000 1.118 53 T CB -0.178 68.697 68.868 0.012 0.000 0.909 53 T HN 0.677 nan 8.240 nan 0.000 0.501 54 T N 1.710 116.297 114.554 0.055 0.000 3.295 54 T HA 0.547 4.897 4.350 -0.000 0.000 0.331 54 T C -1.103 173.444 174.700 -0.254 0.000 1.142 54 T CA -0.652 61.387 62.100 -0.101 0.000 1.078 54 T CB 1.739 70.503 68.868 -0.174 0.000 1.150 54 T HN 0.145 nan 8.240 nan 0.000 0.465 55 M N 2.571 121.919 119.600 -0.420 0.000 2.690 55 M HA 0.706 5.186 4.480 -0.000 0.000 0.302 55 M C -1.561 174.194 176.300 -0.909 0.000 1.234 55 M CA -0.851 54.096 55.300 -0.588 0.000 0.853 55 M CB 2.256 34.593 32.600 -0.437 0.000 1.748 55 M HN 0.495 nan 8.290 nan 0.000 0.469 56 F N -0.097 119.618 119.950 -0.392 0.000 2.547 56 F HA 0.457 4.983 4.527 -0.000 0.000 0.316 56 F C -1.411 174.083 175.800 -0.510 0.000 1.121 56 F CA -0.488 57.296 58.000 -0.360 0.000 0.911 56 F CB 1.280 40.147 39.000 -0.222 0.000 1.179 56 F HN 0.475 nan 8.300 nan 0.000 0.443 57 W N 3.252 124.496 121.300 -0.093 0.000 2.376 57 W HA 0.586 5.246 4.660 -0.000 0.000 0.312 57 W C -1.233 175.174 176.519 -0.186 0.000 1.060 57 W CA -0.711 56.586 57.345 -0.081 0.000 1.221 57 W CB 0.959 30.333 29.460 -0.143 0.000 1.281 57 W HN 0.327 nan 8.180 nan 0.000 0.456 58 Y N 2.282 122.707 120.300 0.208 0.000 2.409 58 Y HA 0.561 5.111 4.550 -0.000 0.000 0.339 58 Y C 0.360 176.253 175.900 -0.012 0.000 1.033 58 Y CA -1.418 56.747 58.100 0.107 0.000 1.094 58 Y CB 1.626 40.156 38.460 0.117 0.000 1.210 58 Y HN 0.258 nan 8.280 nan 0.000 0.456 59 R N 2.157 122.678 120.500 0.034 0.000 2.711 59 R HA 0.494 4.834 4.340 -0.000 0.000 0.284 59 R C -1.457 174.721 176.300 -0.202 0.000 0.968 59 R CA -0.786 55.140 56.100 -0.291 0.000 0.924 59 R CB 1.747 31.817 30.300 -0.384 0.000 1.162 59 R HN 0.862 nan 8.270 nan 0.000 0.465 60 Q N 3.681 123.273 119.800 -0.347 0.000 2.289 60 Q HA 0.302 4.642 4.340 -0.000 0.000 0.270 60 Q C -1.740 174.074 176.000 -0.310 0.000 1.038 60 Q CA -0.551 55.159 55.803 -0.155 0.000 0.812 60 Q CB 1.386 30.167 28.738 0.072 0.000 1.300 60 Q HN 0.469 nan 8.270 nan 0.000 0.427 61 F N 3.637 123.617 119.950 0.049 0.000 2.432 61 F HA 0.415 4.942 4.527 -0.000 0.000 0.329 61 F C -1.256 174.577 175.800 0.056 0.000 1.076 61 F CA -1.753 56.282 58.000 0.058 0.000 1.018 61 F CB 0.914 39.947 39.000 0.055 0.000 1.201 61 F HN 0.581 nan 8.300 nan 0.000 0.489 62 P HA -0.293 nan 4.420 nan 0.000 0.222 62 P C 1.241 178.604 177.300 0.105 0.000 1.147 62 P CA 2.101 65.292 63.100 0.152 0.000 0.958 62 P CB 0.216 32.015 31.700 0.165 0.000 0.788 63 K N -1.186 119.282 120.400 0.115 0.000 2.098 63 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 63 K C 1.575 178.218 176.600 0.072 0.000 1.051 63 K CA 0.731 57.064 56.287 0.076 0.000 0.957 63 K CB -0.385 32.155 32.500 0.066 0.000 0.738 63 K HN 0.342 nan 8.250 nan 0.000 0.447 64 Q N -0.220 119.645 119.800 0.108 0.000 2.247 64 Q HA 0.185 4.525 4.340 -0.000 0.000 0.184 64 Q C 0.195 176.244 176.000 0.082 0.000 1.067 64 Q CA -0.212 55.650 55.803 0.099 0.000 1.115 64 Q CB 0.282 29.101 28.738 0.134 0.000 1.147 64 Q HN -0.073 nan 8.270 nan 0.000 0.599 65 S N -1.166 114.580 115.700 0.076 0.000 2.713 65 S HA 0.438 4.908 4.470 -0.000 0.000 0.277 65 S C -0.169 174.478 174.600 0.078 0.000 1.168 65 S CA -0.782 57.451 58.200 0.054 0.000 0.994 65 S CB 0.279 63.503 63.200 0.040 0.000 1.054 65 S HN 0.399 nan 8.310 nan 0.000 0.555 66 L N 2.654 123.917 121.223 0.068 0.000 2.369 66 L HA 0.291 4.631 4.340 -0.000 0.000 0.279 66 L C -0.474 176.513 176.870 0.196 0.000 1.108 66 L CA -0.184 54.729 54.840 0.123 0.000 0.852 66 L CB 0.421 42.524 42.059 0.072 0.000 1.169 66 L HN 0.544 nan 8.230 nan 0.000 0.452 67 M N 4.673 124.382 119.600 0.182 0.000 2.108 67 M HA 0.249 4.729 4.480 -0.000 0.000 0.354 67 M C -0.274 176.115 176.300 0.149 0.000 1.229 67 M CA -0.232 55.166 55.300 0.162 0.000 1.081 67 M CB 0.974 33.658 32.600 0.140 0.000 1.606 67 M HN 0.339 nan 8.290 nan 0.000 0.467 68 L N 4.786 126.050 121.223 0.067 0.000 2.453 68 L HA 0.079 4.418 4.340 -0.000 0.000 0.272 68 L C 0.275 177.103 176.870 -0.069 0.000 1.182 68 L CA 0.765 55.468 54.840 -0.228 0.000 0.858 68 L CB 0.670 42.571 42.059 -0.264 0.000 1.120 68 L HN 0.897 nan 8.230 nan 0.000 0.474 69 M N 3.707 123.260 119.600 -0.077 0.000 2.817 69 M HA 0.253 4.732 4.480 -0.000 0.000 0.228 69 M C 0.184 176.545 176.300 0.102 0.000 1.644 69 M CA 0.257 55.593 55.300 0.061 0.000 1.177 69 M CB 0.736 33.351 32.600 0.025 0.000 1.302 69 M HN 0.669 nan 8.290 nan 0.000 0.565 70 A N 0.308 123.131 122.820 0.005 0.000 2.556 70 A HA 0.705 5.025 4.320 -0.000 0.000 0.294 70 A C -0.875 176.668 177.584 -0.068 0.000 1.091 70 A CA -0.483 51.492 52.037 -0.104 0.000 0.704 70 A CB 1.261 20.054 19.000 -0.344 0.000 1.300 70 A HN 0.140 nan 8.150 nan 0.000 0.406 71 T N 2.095 116.568 114.554 -0.134 0.000 2.771 71 T HA 0.566 4.916 4.350 -0.000 0.000 0.281 71 T C 0.272 174.857 174.700 -0.191 0.000 0.982 71 T CA -0.094 61.895 62.100 -0.184 0.000 0.978 71 T CB 1.002 69.796 68.868 -0.123 0.000 0.930 71 T HN 1.040 nan 8.240 nan 0.000 0.447 72 S N 3.503 119.100 115.700 -0.171 0.000 2.508 72 S HA 0.590 5.060 4.470 -0.000 0.000 0.284 72 S C -0.527 174.060 174.600 -0.020 0.000 1.192 72 S CA -0.920 57.275 58.200 -0.008 0.000 1.070 72 S CB 0.453 63.763 63.200 0.182 0.000 1.004 72 S HN 0.653 nan 8.310 nan 0.000 0.493 73 N N 1.207 119.853 118.700 -0.090 0.000 2.296 73 N HA 0.309 5.049 4.740 -0.000 0.000 0.294 73 N C -1.453 173.795 175.510 -0.436 0.000 1.033 73 N CA -0.753 52.134 53.050 -0.270 0.000 0.839 73 N CB 1.550 39.948 38.487 -0.148 0.000 1.395 73 N HN 0.827 nan 8.380 nan 0.000 0.479 74 E N 2.144 121.878 120.200 -0.777 0.000 2.406 74 E HA 0.205 4.555 4.350 -0.000 0.000 0.247 74 E C 0.182 176.653 176.600 -0.215 0.000 1.160 74 E CA 0.412 56.506 56.400 -0.509 0.000 0.950 74 E CB -0.768 28.677 29.700 -0.424 0.000 0.993 74 E HN 0.694 nan 8.360 nan 0.000 0.472 75 G N 3.727 112.450 108.800 -0.129 0.000 2.587 75 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.245 75 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.245 75 G C 0.393 175.258 174.900 -0.060 0.000 0.959 75 G CA 0.161 45.219 45.100 -0.069 0.000 1.268 75 G HN 0.526 nan 8.290 nan 0.000 0.448 76 S N 0.653 116.329 115.700 -0.040 0.000 3.265 76 S HA 0.189 4.658 4.470 -0.000 0.000 0.259 76 S C 1.106 175.698 174.600 -0.013 0.000 1.089 76 S CA 0.434 58.620 58.200 -0.025 0.000 0.811 76 S CB 0.255 63.452 63.200 -0.004 0.000 0.858 76 S HN 0.661 nan 8.310 nan 0.000 0.452 77 K N 1.935 122.333 120.400 -0.002 0.000 2.336 77 K HA 0.468 4.788 4.320 -0.000 0.000 0.262 77 K C 0.728 177.325 176.600 -0.005 0.000 0.992 77 K CA 0.555 56.854 56.287 0.020 0.000 0.927 77 K CB 0.232 32.754 32.500 0.037 0.000 0.956 77 K HN 0.285 nan 8.250 nan 0.000 0.495 78 A N 1.111 123.919 122.820 -0.020 0.000 2.303 78 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 78 A C 0.743 178.131 177.584 -0.325 0.000 1.205 78 A CA 0.791 52.702 52.037 -0.210 0.000 0.875 78 A CB -0.459 18.349 19.000 -0.320 0.000 0.910 78 A HN 0.849 nan 8.150 nan 0.000 0.501 79 T N -1.782 112.745 114.554 -0.045 0.000 13.450 79 T HA -0.370 3.979 4.350 -0.000 0.000 0.419 79 T C 0.267 175.068 174.700 0.168 0.000 1.441 79 T CA 1.749 63.898 62.100 0.083 0.000 2.355 79 T CB -1.892 67.000 68.868 0.041 0.000 2.797 79 T HN 1.354 nan 8.240 nan 0.000 0.561 80 Y N 1.730 122.087 120.300 0.096 0.000 2.622 80 Y HA 0.067 4.617 4.550 -0.000 0.000 0.029 80 Y C 0.344 176.287 175.900 0.072 0.000 1.826 80 Y CA 0.270 58.429 58.100 0.098 0.000 1.335 80 Y CB -0.822 37.721 38.460 0.137 0.000 1.988 80 Y HN 0.712 nan 8.280 nan 0.000 0.271 81 E N 2.556 122.866 120.200 0.183 0.000 2.418 81 E HA 0.060 4.410 4.350 -0.000 0.000 0.261 81 E C -0.012 176.669 176.600 0.135 0.000 1.070 81 E CA -0.213 56.252 56.400 0.108 0.000 0.931 81 E CB 0.532 30.271 29.700 0.066 0.000 0.954 81 E HN 0.441 nan 8.360 nan 0.000 0.439 82 Q N 1.717 121.571 119.800 0.091 0.000 2.307 82 Q HA 0.476 4.816 4.340 -0.000 0.000 0.259 82 Q C -0.784 175.264 176.000 0.081 0.000 0.998 82 Q CA -0.034 55.821 55.803 0.086 0.000 0.923 82 Q CB 0.354 29.132 28.738 0.066 0.000 1.196 82 Q HN 0.605 nan 8.270 nan 0.000 0.416 83 G N 1.002 109.855 108.800 0.089 0.000 2.443 83 G HA2 0.426 4.386 3.960 -0.000 0.000 0.303 83 G HA3 0.426 4.386 3.960 -0.000 0.000 0.303 83 G C -1.464 173.487 174.900 0.084 0.000 1.613 83 G CA -0.178 44.982 45.100 0.099 0.000 0.879 83 G HN 0.776 nan 8.290 nan 0.000 0.632 84 V N 0.333 120.298 119.914 0.086 0.000 2.745 84 V HA -0.037 4.083 4.120 -0.000 0.000 0.400 84 V C 0.354 176.485 176.094 0.062 0.000 0.923 84 V CA -0.083 62.299 62.300 0.137 0.000 1.874 84 V CB 1.026 32.974 31.823 0.208 0.000 2.381 84 V HN 1.151 nan 8.190 nan 0.000 0.483 85 E N 3.813 124.008 120.200 -0.008 0.000 2.485 85 E HA 0.172 4.522 4.350 -0.000 0.000 0.194 85 E C 1.265 177.679 176.600 -0.310 0.000 1.098 85 E CA 1.148 57.444 56.400 -0.173 0.000 0.878 85 E CB -0.071 29.484 29.700 -0.241 0.000 0.939 85 E HN 0.617 nan 8.360 nan 0.000 0.503 86 K N -0.743 119.458 120.400 -0.331 0.000 10.669 86 K HA -0.216 4.104 4.320 -0.000 0.000 0.523 86 K C -0.627 175.525 176.600 -0.746 0.000 0.380 86 K CA 2.088 58.033 56.287 -0.570 0.000 1.946 86 K CB -1.103 31.235 32.500 -0.271 0.000 0.755 86 K HN 0.199 nan 8.250 nan 0.000 1.190 87 D N 0.199 120.346 120.400 -0.421 0.000 2.739 87 D HA 0.107 4.747 4.640 -0.000 0.000 0.335 87 D C 0.218 176.344 176.300 -0.291 0.000 1.216 87 D CA 0.049 53.875 54.000 -0.290 0.000 0.808 87 D CB 0.960 41.676 40.800 -0.139 0.000 1.121 87 D HN 0.462 nan 8.370 nan 0.000 0.499 88 K N 0.013 120.102 120.400 -0.519 0.000 2.393 88 K HA 0.103 4.423 4.320 -0.000 0.000 0.193 88 K C 0.083 176.377 176.600 -0.511 0.000 1.026 88 K CA 0.197 56.179 56.287 -0.509 0.000 1.064 88 K CB 0.155 32.301 32.500 -0.590 0.000 0.833 88 K HN 0.077 nan 8.250 nan 0.000 0.521 89 F N 0.254 120.174 119.950 -0.050 0.000 2.603 89 F HA 0.559 5.085 4.527 -0.000 0.000 0.317 89 F C -0.784 175.025 175.800 0.015 0.000 1.066 89 F CA -1.707 56.276 58.000 -0.028 0.000 0.941 89 F CB 1.168 40.151 39.000 -0.029 0.000 1.291 89 F HN -0.360 nan 8.300 nan 0.000 0.472 90 L N 3.382 124.741 121.223 0.227 0.000 2.329 90 L HA 0.563 4.903 4.340 -0.000 0.000 0.279 90 L C -0.686 176.232 176.870 0.081 0.000 1.014 90 L CA -0.898 54.043 54.840 0.169 0.000 0.814 90 L CB 1.909 44.019 42.059 0.085 0.000 1.257 90 L HN 0.489 nan 8.230 nan 0.000 0.424 91 I N 2.269 122.896 120.570 0.095 0.000 2.378 91 I HA 0.311 4.480 4.170 -0.000 0.000 0.291 91 I C -0.536 175.606 176.117 0.041 0.000 0.992 91 I CA -0.299 60.997 61.300 -0.007 0.000 1.154 91 I CB 1.583 39.555 38.000 -0.047 0.000 1.315 91 I HN 0.697 nan 8.210 nan 0.000 0.448 92 N N 5.704 124.427 118.700 0.039 0.000 2.443 92 N HA 0.261 5.001 4.740 -0.000 0.000 0.269 92 N C -1.285 174.294 175.510 0.114 0.000 0.985 92 N CA -0.375 52.715 53.050 0.067 0.000 0.921 92 N CB 1.191 39.702 38.487 0.039 0.000 1.195 92 N HN 0.725 nan 8.380 nan 0.000 0.492 93 H N 2.727 121.805 119.070 0.013 0.000 2.866 93 H HA 0.500 5.056 4.556 -0.000 0.000 0.287 93 H C -1.040 174.282 175.328 -0.010 0.000 1.106 93 H CA -0.462 55.588 56.048 0.003 0.000 1.396 93 H CB 0.873 30.625 29.762 -0.016 0.000 1.469 93 H HN 0.627 nan 8.280 nan 0.000 0.500 94 A N 3.552 126.508 122.820 0.228 0.000 3.045 94 A HA 0.278 4.598 4.320 -0.000 0.000 0.244 94 A C -0.063 177.580 177.584 0.099 0.000 0.917 94 A CA -0.176 51.931 52.037 0.116 0.000 1.075 94 A CB 0.152 19.187 19.000 0.058 0.000 1.202 94 A HN 0.576 nan 8.150 nan 0.000 0.486 95 S N -1.285 114.508 115.700 0.155 0.000 2.761 95 S HA 0.179 4.649 4.470 -0.000 0.000 0.273 95 S C 0.567 175.205 174.600 0.064 0.000 1.073 95 S CA 0.542 58.787 58.200 0.073 0.000 1.048 95 S CB 0.036 63.252 63.200 0.027 0.000 0.955 95 S HN 1.116 nan 8.310 nan 0.000 0.500 96 L N 1.616 122.927 121.223 0.147 0.000 4.884 96 L HA -0.235 4.105 4.340 -0.000 0.000 0.430 96 L C 0.899 177.774 176.870 0.008 0.000 1.087 96 L CA 1.846 56.749 54.840 0.106 0.000 1.033 96 L CB -1.741 40.337 42.059 0.031 0.000 2.030 96 L HN 0.653 nan 8.230 nan 0.000 0.762 97 T N -4.889 109.637 114.554 -0.046 0.000 3.147 97 T HA 0.391 4.741 4.350 -0.000 0.000 0.275 97 T C -0.039 174.554 174.700 -0.178 0.000 0.879 97 T CA 0.301 62.309 62.100 -0.152 0.000 0.863 97 T CB 0.491 69.286 68.868 -0.123 0.000 1.236 97 T HN 0.152 nan 8.240 nan 0.000 0.582 98 L N 1.969 123.091 121.223 -0.169 0.000 2.516 98 L HA 0.774 5.114 4.340 -0.000 0.000 0.267 98 L C -1.804 174.911 176.870 -0.259 0.000 0.957 98 L CA -0.272 54.469 54.840 -0.164 0.000 0.860 98 L CB 1.968 43.982 42.059 -0.074 0.000 1.265 98 L HN 0.216 nan 8.230 nan 0.000 0.403 99 S N 3.276 118.818 115.700 -0.264 0.000 2.502 99 S HA 0.810 5.279 4.470 -0.000 0.000 0.304 99 S C -0.635 174.059 174.600 0.157 0.000 1.097 99 S CA -0.195 57.901 58.200 -0.174 0.000 1.045 99 S CB 1.454 64.467 63.200 -0.311 0.000 1.019 99 S HN 0.691 nan 8.310 nan 0.000 0.481 100 T N 5.241 119.871 114.554 0.126 0.000 2.770 100 T HA 0.405 4.755 4.350 -0.000 0.000 0.283 100 T C -0.543 174.070 174.700 -0.144 0.000 0.988 100 T CA -0.606 61.527 62.100 0.055 0.000 0.957 100 T CB 0.967 69.834 68.868 -0.003 0.000 0.930 100 T HN 0.656 nan 8.240 nan 0.000 0.443 101 L N 4.119 125.020 121.223 -0.537 0.000 2.257 101 L HA 0.527 4.867 4.340 -0.000 0.000 0.290 101 L C -0.045 176.540 176.870 -0.475 0.000 1.044 101 L CA -0.260 54.052 54.840 -0.880 0.000 0.810 101 L CB 1.065 41.948 42.059 -1.960 0.000 1.193 101 L HN 0.748 nan 8.230 nan 0.000 0.425 102 T N 4.420 118.821 114.554 -0.255 0.000 2.809 102 T HA 0.381 4.731 4.350 -0.000 0.000 0.296 102 T C -0.406 174.275 174.700 -0.032 0.000 1.015 102 T CA -0.461 61.559 62.100 -0.133 0.000 0.954 102 T CB 0.920 69.748 68.868 -0.067 0.000 0.950 102 T HN 0.285 nan 8.240 nan 0.000 0.450 103 V N 6.808 126.705 119.914 -0.028 0.000 2.439 103 V HA 0.172 4.291 4.120 -0.000 0.000 0.271 103 V C 2.074 178.191 176.094 0.037 0.000 1.040 103 V CA 0.398 62.753 62.300 0.092 0.000 1.002 103 V CB 0.454 32.328 31.823 0.085 0.000 1.000 103 V HN 1.148 nan 8.190 nan 0.000 0.477 104 T N 1.656 116.228 114.554 0.030 0.000 2.701 104 T HA -0.160 4.189 4.350 -0.000 0.000 0.263 104 T C 1.841 176.546 174.700 0.008 0.000 1.040 104 T CA 1.747 63.851 62.100 0.007 0.000 1.147 104 T CB -0.097 68.765 68.868 -0.009 0.000 0.865 104 T HN 0.539 nan 8.240 nan 0.000 0.426 105 S N 0.496 116.209 115.700 0.022 0.000 2.517 105 S HA 0.580 5.050 4.470 -0.000 0.000 0.228 105 S C 0.648 175.247 174.600 -0.002 0.000 1.060 105 S CA 0.676 58.897 58.200 0.035 0.000 0.937 105 S CB -0.654 62.621 63.200 0.125 0.000 0.840 105 S HN 1.580 nan 8.310 nan 0.000 0.546 106 A N 1.153 124.025 122.820 0.085 0.000 2.302 106 A HA -0.019 4.301 4.320 -0.000 0.000 0.634 106 A C -0.560 177.000 177.584 -0.039 0.000 0.278 106 A CA 0.485 52.569 52.037 0.078 0.000 0.218 106 A CB -2.018 17.001 19.000 0.032 0.000 3.675 106 A HN 0.792 nan 8.150 nan 0.000 0.507 107 H N 3.442 122.568 119.070 0.093 0.000 2.834 107 H HA 0.647 5.203 4.556 -0.000 0.000 0.369 107 H C -1.540 173.869 175.328 0.134 0.000 1.174 107 H CA -1.039 55.066 56.048 0.096 0.000 1.165 107 H CB 0.857 30.662 29.762 0.071 0.000 1.820 107 H HN 0.323 nan 8.280 nan 0.000 0.558 108 P HA -0.244 nan 4.420 nan 0.000 0.218 108 P C 0.622 178.067 177.300 0.242 0.000 1.152 108 P CA 1.805 65.040 63.100 0.226 0.000 0.857 108 P CB 0.234 32.048 31.700 0.190 0.000 0.787 109 E N -0.617 119.717 120.200 0.223 0.000 2.472 109 E HA -0.138 4.211 4.350 -0.000 0.000 0.200 109 E C 1.144 177.936 176.600 0.320 0.000 1.046 109 E CA 0.734 57.253 56.400 0.199 0.000 0.871 109 E CB -0.720 29.047 29.700 0.111 0.000 0.806 109 E HN 0.256 nan 8.360 nan 0.000 0.533 110 D N 0.821 121.433 120.400 0.353 0.000 2.360 110 D HA 0.042 4.682 4.640 -0.000 0.000 0.210 110 D C -0.150 176.424 176.300 0.457 0.000 1.047 110 D CA 0.137 54.398 54.000 0.434 0.000 0.854 110 D CB 0.358 41.378 40.800 0.367 0.000 0.936 110 D HN 0.009 nan 8.370 nan 0.000 0.514 111 S N 0.783 116.723 115.700 0.400 0.000 2.571 111 S HA 0.157 4.627 4.470 -0.000 0.000 0.297 111 S C 0.251 175.068 174.600 0.362 0.000 1.234 111 S CA 0.318 58.741 58.200 0.370 0.000 1.120 111 S CB 0.593 63.991 63.200 0.330 0.000 0.923 111 S HN 0.028 nan 8.310 nan 0.000 0.504 112 S N 1.602 117.462 115.700 0.268 0.000 2.672 112 S HA 0.638 5.108 4.470 -0.000 0.000 0.271 112 S C -1.776 172.852 174.600 0.046 0.000 1.171 112 S CA -0.749 57.399 58.200 -0.088 0.000 0.817 112 S CB 0.631 63.364 63.200 -0.778 0.000 1.150 112 S HN 0.490 nan 8.310 nan 0.000 0.478 113 F N 2.665 122.440 119.950 -0.293 0.000 2.415 113 F HA 0.676 5.202 4.527 -0.000 0.000 0.348 113 F C -1.368 174.258 175.800 -0.290 0.000 1.119 113 F CA -0.468 57.431 58.000 -0.168 0.000 1.069 113 F CB 0.430 39.344 39.000 -0.144 0.000 1.124 113 F HN 0.543 nan 8.300 nan 0.000 0.472 114 Y N 6.810 126.695 120.300 -0.691 0.000 2.409 114 Y HA 0.669 5.218 4.550 -0.000 0.000 0.339 114 Y C -0.366 175.107 175.900 -0.712 0.000 1.033 114 Y CA -1.041 56.773 58.100 -0.475 0.000 1.094 114 Y CB 1.931 40.267 38.460 -0.206 0.000 1.210 114 Y HN 0.561 nan 8.280 nan 0.000 0.456 115 I N 3.355 123.836 120.570 -0.149 0.000 2.680 115 I HA 0.515 4.685 4.170 -0.000 0.000 0.291 115 I C -1.225 174.960 176.117 0.114 0.000 1.244 115 I CA -0.614 60.621 61.300 -0.110 0.000 1.042 115 I CB 0.908 38.827 38.000 -0.135 0.000 1.277 115 I HN 0.879 nan 8.210 nan 0.000 0.423 116 c N 4.768 123.316 118.600 -0.087 0.000 2.397 116 c HA 0.978 5.548 4.570 -0.000 0.000 0.343 116 c C 0.120 174.035 174.090 -0.291 0.000 1.188 116 c CA -0.119 55.965 56.329 -0.408 0.000 1.992 116 c CB 0.797 42.637 42.510 -1.117 0.000 2.358 116 c HN 0.877 nan 8.230 nan 0.000 0.518 117 S N 1.835 117.319 115.700 -0.361 0.000 2.569 117 S HA 0.887 5.356 4.470 -0.000 0.000 0.280 117 S C -0.804 173.721 174.600 -0.124 0.000 1.111 117 S CA -0.075 57.836 58.200 -0.481 0.000 0.887 117 S CB 1.583 63.978 63.200 -1.341 0.000 1.095 117 S HN 2.314 nan 8.310 nan 0.000 0.476 118 A N 1.940 124.765 122.820 0.008 0.000 2.374 118 A HA 0.768 5.088 4.320 -0.000 0.000 0.305 118 A C -0.315 177.470 177.584 0.335 0.000 1.053 118 A CA -0.884 51.278 52.037 0.208 0.000 0.726 118 A CB 1.275 20.436 19.000 0.269 0.000 1.229 118 A HN 0.954 nan 8.150 nan 0.000 0.431 119 R N 2.152 122.867 120.500 0.359 0.000 2.234 119 R HA 0.226 4.566 4.340 -0.000 0.000 0.324 119 R C -0.942 175.580 176.300 0.370 0.000 1.054 119 R CA -0.366 55.913 56.100 0.298 0.000 0.912 119 R CB 0.514 31.003 30.300 0.316 0.000 1.030 119 R HN 0.743 nan 8.270 nan 0.000 0.455 120 D N 4.627 125.196 120.400 0.281 0.000 2.401 120 D HA -0.077 4.562 4.640 -0.000 0.000 0.254 120 D C 1.400 177.848 176.300 0.246 0.000 1.192 120 D CA -0.078 54.107 54.000 0.309 0.000 0.885 120 D CB 0.862 41.718 40.800 0.092 0.000 1.147 120 D HN 0.640 nan 8.370 nan 0.000 0.478 121 L N 1.946 123.337 121.223 0.280 0.000 2.552 121 L HA 0.037 4.376 4.340 -0.000 0.000 0.227 121 L C 0.978 178.032 176.870 0.306 0.000 1.146 121 L CA 0.679 55.673 54.840 0.257 0.000 0.858 121 L CB -0.467 41.721 42.059 0.215 0.000 0.969 121 L HN 0.313 nan 8.230 nan 0.000 0.451 122 T N -2.075 112.626 114.554 0.245 0.000 3.043 122 T HA 0.028 4.378 4.350 -0.000 0.000 0.263 122 T C 1.958 176.734 174.700 0.127 0.000 1.094 122 T CA 0.982 63.224 62.100 0.237 0.000 1.127 122 T CB -0.038 68.935 68.868 0.174 0.000 0.905 122 T HN 0.398 nan 8.240 nan 0.000 0.490 123 S N 1.114 116.835 115.700 0.034 0.000 2.368 123 S HA 0.190 4.660 4.470 -0.000 0.000 0.225 123 S C 2.046 176.442 174.600 -0.340 0.000 1.030 123 S CA 0.812 58.951 58.200 -0.102 0.000 0.999 123 S CB -1.072 62.081 63.200 -0.077 0.000 0.844 123 S HN 0.890 nan 8.310 nan 0.000 0.459 124 G N 1.585 110.051 108.800 -0.558 0.000 2.634 124 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.309 124 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.309 124 G C 1.138 175.637 174.900 -0.669 0.000 1.265 124 G CA 0.741 45.226 45.100 -1.026 0.000 0.998 124 G HN 0.974 nan 8.290 nan 0.000 0.551 125 A N 0.713 123.106 122.820 -0.712 0.000 1.927 125 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 125 A C 1.504 178.710 177.584 -0.630 0.000 1.185 125 A CA 2.207 53.758 52.037 -0.811 0.000 0.639 125 A CB -0.873 17.876 19.000 -0.419 0.000 0.820 125 A HN 1.365 nan 8.150 nan 0.000 0.451 126 N N 0.861 119.329 118.700 -0.387 0.000 2.482 126 N HA 0.089 4.828 4.740 -0.000 0.000 0.242 126 N C -0.763 174.607 175.510 -0.234 0.000 1.100 126 N CA -0.290 52.604 53.050 -0.261 0.000 0.946 126 N CB 0.171 38.550 38.487 -0.179 0.000 1.227 126 N HN 0.289 nan 8.380 nan 0.000 0.508 127 N N 2.309 120.881 118.700 -0.213 0.000 2.508 127 N HA -0.010 4.730 4.740 -0.000 0.000 0.253 127 N C -0.987 174.434 175.510 -0.149 0.000 1.145 127 N CA -0.062 52.903 53.050 -0.141 0.000 0.973 127 N CB 0.230 38.686 38.487 -0.051 0.000 1.305 127 N HN 0.463 nan 8.380 nan 0.000 0.506 128 E N 2.106 122.213 120.200 -0.155 0.000 2.146 128 E HA 0.238 4.588 4.350 -0.000 0.000 0.282 128 E C -0.542 175.857 176.600 -0.335 0.000 0.989 128 E CA -0.378 55.861 56.400 -0.269 0.000 0.799 128 E CB 1.019 30.608 29.700 -0.185 0.000 1.088 128 E HN 0.579 nan 8.360 nan 0.000 0.397 129 Q N 2.195 121.647 119.800 -0.580 0.000 2.451 129 Q HA 0.595 4.935 4.340 -0.000 0.000 0.281 129 Q C -1.131 174.352 176.000 -0.860 0.000 1.099 129 Q CA -0.873 54.637 55.803 -0.489 0.000 0.806 129 Q CB 2.109 30.666 28.738 -0.302 0.000 1.419 129 Q HN 0.364 nan 8.270 nan 0.000 0.427 130 F N 0.371 120.202 119.950 -0.199 0.000 2.591 130 F HA 0.522 5.048 4.527 -0.000 0.000 0.309 130 F C -0.906 174.793 175.800 -0.169 0.000 1.098 130 F CA -0.699 57.236 58.000 -0.109 0.000 0.937 130 F CB 1.340 40.262 39.000 -0.130 0.000 1.250 130 F HN 0.386 nan 8.300 nan 0.000 0.447 131 F N 0.927 120.937 119.950 0.100 0.000 2.425 131 F HA 0.680 5.206 4.527 -0.000 0.000 0.331 131 F C 0.916 176.724 175.800 0.014 0.000 1.085 131 F CA -0.742 57.263 58.000 0.008 0.000 1.028 131 F CB 1.370 40.327 39.000 -0.072 0.000 1.177 131 F HN 0.543 nan 8.300 nan 0.000 0.487 132 G N 1.775 110.648 108.800 0.121 0.000 2.562 132 G HA2 0.327 4.287 3.960 -0.000 0.000 0.275 132 G HA3 0.327 4.287 3.960 -0.000 0.000 0.275 132 G C -1.782 173.144 174.900 0.044 0.000 1.196 132 G CA -1.134 43.985 45.100 0.031 0.000 0.908 132 G HN 0.448 nan 8.290 nan 0.000 0.524 133 P HA 0.068 nan 4.420 nan 0.000 0.218 133 P C 0.951 178.273 177.300 0.037 0.000 1.148 133 P CA 1.628 64.723 63.100 -0.009 0.000 0.822 133 P CB 0.073 31.728 31.700 -0.076 0.000 0.784 134 G N -1.857 106.907 108.800 -0.061 0.000 2.440 134 G HA2 0.058 4.018 3.960 -0.000 0.000 0.684 134 G HA3 0.058 4.018 3.960 -0.000 0.000 0.684 134 G C -1.287 173.450 174.900 -0.273 0.000 1.309 134 G CA -0.692 44.297 45.100 -0.186 0.000 0.931 134 G HN 0.117 nan 8.290 nan 0.000 0.612 135 T N 0.067 114.375 114.554 -0.410 0.000 2.881 135 T HA 0.628 4.978 4.350 -0.000 0.000 0.290 135 T C -0.077 174.505 174.700 -0.196 0.000 1.000 135 T CA -0.579 61.346 62.100 -0.291 0.000 0.978 135 T CB 1.833 70.595 68.868 -0.177 0.000 0.997 135 T HN 0.721 nan 8.240 nan 0.000 0.443 136 R N 3.166 123.537 120.500 -0.215 0.000 2.423 136 R HA 0.489 4.829 4.340 -0.000 0.000 0.293 136 R C -1.052 175.319 176.300 0.119 0.000 1.196 136 R CA -0.821 55.265 56.100 -0.023 0.000 1.262 136 R CB -0.547 29.530 30.300 -0.371 0.000 1.116 136 R HN 0.516 nan 8.270 nan 0.000 0.566 137 L N 2.202 123.562 121.223 0.229 0.000 2.305 137 L HA 0.622 4.962 4.340 -0.000 0.000 0.281 137 L C -0.594 176.474 176.870 0.331 0.000 1.085 137 L CA 0.367 55.361 54.840 0.258 0.000 0.813 137 L CB 1.779 43.917 42.059 0.131 0.000 1.157 137 L HN 0.575 nan 8.230 nan 0.000 0.436 138 T N 5.078 119.820 114.554 0.314 0.000 2.879 138 T HA 0.666 5.016 4.350 -0.000 0.000 0.290 138 T C -0.871 173.948 174.700 0.198 0.000 0.993 138 T CA -0.456 61.787 62.100 0.238 0.000 0.975 138 T CB 0.925 69.883 68.868 0.151 0.000 0.981 138 T HN 0.675 nan 8.240 nan 0.000 0.439 139 V N 2.921 122.966 119.914 0.218 0.000 2.427 139 V HA 0.846 4.966 4.120 -0.000 0.000 0.286 139 V C 0.446 176.677 176.094 0.228 0.000 1.034 139 V CA -0.703 61.712 62.300 0.191 0.000 0.893 139 V CB 1.031 32.948 31.823 0.158 0.000 0.982 139 V HN 0.996 nan 8.190 nan 0.000 0.452 140 T N 1.652 116.338 114.554 0.220 0.000 2.907 140 T HA 0.373 4.723 4.350 -0.000 0.000 0.292 140 T C 0.923 175.704 174.700 0.135 0.000 1.043 140 T CA -0.260 61.977 62.100 0.229 0.000 1.003 140 T CB 2.001 71.076 68.868 0.344 0.000 1.084 140 T HN 0.906 nan 8.240 nan 0.000 0.483 141 E N 1.887 122.147 120.200 0.101 0.000 2.204 141 E HA -0.001 4.348 4.350 -0.000 0.000 0.194 141 E C 0.054 176.683 176.600 0.050 0.000 0.989 141 E CA 0.735 57.173 56.400 0.063 0.000 0.824 141 E CB 0.179 29.911 29.700 0.053 0.000 0.756 141 E HN 0.537 nan 8.360 nan 0.000 0.477 142 D N -0.334 120.101 120.400 0.058 0.000 2.964 142 D HA 0.224 4.864 4.640 -0.000 0.000 0.234 142 D C 0.761 177.115 176.300 0.090 0.000 1.223 142 D CA -0.496 53.535 54.000 0.052 0.000 0.889 142 D CB 1.945 42.757 40.800 0.019 0.000 1.609 142 D HN -0.110 nan 8.370 nan 0.000 0.523 143 L N 2.697 123.986 121.223 0.110 0.000 2.456 143 L HA -0.043 4.297 4.340 -0.000 0.000 0.224 143 L C 2.347 179.343 176.870 0.209 0.000 1.148 143 L CA 0.646 55.596 54.840 0.183 0.000 0.825 143 L CB -0.130 42.053 42.059 0.207 0.000 0.937 143 L HN 0.357 nan 8.230 nan 0.000 0.450 144 K N 0.631 121.074 120.400 0.072 0.000 2.160 144 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 144 K C 1.498 178.085 176.600 -0.021 0.000 1.047 144 K CA 1.314 57.588 56.287 -0.022 0.000 0.930 144 K CB 0.023 32.482 32.500 -0.068 0.000 0.720 144 K HN 0.429 nan 8.250 nan 0.000 0.450 145 N N 0.476 119.198 118.700 0.036 0.000 2.521 145 N HA -0.040 4.700 4.740 -0.000 0.000 0.188 145 N C -0.354 175.228 175.510 0.120 0.000 1.146 145 N CA 0.312 53.391 53.050 0.047 0.000 0.893 145 N CB 0.364 38.789 38.487 -0.105 0.000 0.975 145 N HN -0.058 nan 8.380 nan 0.000 0.451 146 V N 2.167 122.137 119.914 0.092 0.000 2.455 146 V HA 0.194 4.314 4.120 -0.000 0.000 0.273 146 V C -0.343 175.679 176.094 -0.119 0.000 1.045 146 V CA 0.021 62.469 62.300 0.246 0.000 0.976 146 V CB -0.277 31.705 31.823 0.265 0.000 0.993 146 V HN -0.047 nan 8.190 nan 0.000 0.475 147 F N 6.571 126.685 119.950 0.273 0.000 2.529 147 F HA 0.571 5.098 4.527 -0.000 0.000 0.320 147 F C -2.192 173.457 175.800 -0.252 0.000 1.118 147 F CA -2.488 55.555 58.000 0.071 0.000 0.915 147 F CB 2.533 41.587 39.000 0.091 0.000 1.161 147 F HN 0.313 nan 8.300 nan 0.000 0.445 148 P HA 0.223 nan 4.420 nan 0.000 0.276 148 P C -2.770 174.320 177.300 -0.351 0.000 1.244 148 P CA -1.852 60.734 63.100 -0.857 0.000 0.801 148 P CB 0.415 31.825 31.700 -0.485 0.000 1.006 149 P HA 0.172 nan 4.420 nan 0.000 0.276 149 P C -0.300 176.977 177.300 -0.038 0.000 1.230 149 P CA 0.124 63.200 63.100 -0.041 0.000 0.776 149 P CB 0.716 32.305 31.700 -0.185 0.000 0.888 150 E N 1.782 122.005 120.200 0.038 0.000 2.227 150 E HA 0.365 4.715 4.350 -0.000 0.000 0.282 150 E C -1.261 175.360 176.600 0.034 0.000 1.015 150 E CA -0.866 55.546 56.400 0.020 0.000 0.823 150 E CB 1.113 30.830 29.700 0.029 0.000 1.081 150 E HN 0.172 nan 8.360 nan 0.000 0.396 151 V N 3.698 123.611 119.914 -0.002 0.000 2.483 151 V HA 0.789 4.909 4.120 -0.000 0.000 0.297 151 V C -1.246 174.835 176.094 -0.022 0.000 1.027 151 V CA -0.213 62.083 62.300 -0.008 0.000 0.855 151 V CB 1.291 33.075 31.823 -0.064 0.000 0.995 151 V HN 0.778 nan 8.190 nan 0.000 0.424 152 A N 5.278 128.103 122.820 0.008 0.000 2.401 152 A HA 0.897 5.217 4.320 -0.000 0.000 0.310 152 A C -1.179 176.368 177.584 -0.061 0.000 1.075 152 A CA -0.531 51.455 52.037 -0.085 0.000 0.746 152 A CB 2.171 21.070 19.000 -0.170 0.000 1.277 152 A HN 1.534 nan 8.150 nan 0.000 0.425 153 V N 2.058 121.876 119.914 -0.160 0.000 2.495 153 V HA 0.762 4.881 4.120 -0.000 0.000 0.298 153 V C -1.651 174.369 176.094 -0.123 0.000 1.031 153 V CA -0.699 61.609 62.300 0.012 0.000 0.871 153 V CB 1.137 33.017 31.823 0.094 0.000 0.988 153 V HN 0.683 nan 8.190 nan 0.000 0.432 154 F N 4.408 124.413 119.950 0.091 0.000 2.426 154 F HA 0.516 5.042 4.527 -0.000 0.000 0.348 154 F C 0.661 176.442 175.800 -0.032 0.000 1.124 154 F CA -0.542 57.483 58.000 0.040 0.000 1.008 154 F CB 1.479 40.495 39.000 0.026 0.000 1.139 154 F HN 0.491 nan 8.300 nan 0.000 0.452 155 E N 5.032 125.285 120.200 0.088 0.000 2.360 155 E HA 0.138 4.488 4.350 -0.000 0.000 0.269 155 E C -2.080 174.394 176.600 -0.210 0.000 1.022 155 E CA -1.761 54.578 56.400 -0.101 0.000 0.887 155 E CB 0.192 29.974 29.700 0.136 0.000 0.990 155 E HN 0.264 nan 8.360 nan 0.000 0.426 156 P HA -0.067 nan 4.420 nan 0.000 0.269 156 P C -0.291 176.875 177.300 -0.224 0.000 1.215 156 P CA -0.103 62.737 63.100 -0.433 0.000 0.780 156 P CB 0.840 32.106 31.700 -0.723 0.000 0.898 157 S N 0.414 116.037 115.700 -0.129 0.000 2.572 157 S HA -0.028 4.442 4.470 -0.000 0.000 0.279 157 S C 1.360 175.949 174.600 -0.018 0.000 1.341 157 S CA -0.171 58.001 58.200 -0.047 0.000 1.043 157 S CB 0.203 63.381 63.200 -0.036 0.000 0.887 157 S HN 0.464 nan 8.310 nan 0.000 0.516 158 E N 3.345 123.562 120.200 0.028 0.000 2.274 158 E HA 0.065 4.415 4.350 -0.000 0.000 0.194 158 E C 1.858 178.485 176.600 0.046 0.000 0.996 158 E CA 1.297 57.732 56.400 0.058 0.000 0.840 158 E CB -0.318 29.426 29.700 0.073 0.000 0.772 158 E HN 0.685 nan 8.360 nan 0.000 0.491 159 A N 0.589 123.424 122.820 0.024 0.000 1.898 159 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 159 A C 2.152 179.765 177.584 0.048 0.000 1.181 159 A CA 1.575 53.623 52.037 0.018 0.000 0.620 159 A CB -0.529 18.459 19.000 -0.021 0.000 0.819 159 A HN 0.356 nan 8.150 nan 0.000 0.442 160 E N -0.109 120.108 120.200 0.029 0.000 2.038 160 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 160 E C 1.876 178.510 176.600 0.057 0.000 1.000 160 E CA 1.724 58.149 56.400 0.041 0.000 0.803 160 E CB -0.260 29.424 29.700 -0.027 0.000 0.750 160 E HN 0.698 nan 8.360 nan 0.000 0.448 161 I N 0.377 120.972 120.570 0.042 0.000 2.286 161 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 161 I C 2.556 178.718 176.117 0.076 0.000 1.115 161 I CA 0.646 61.983 61.300 0.063 0.000 1.392 161 I CB -0.233 37.827 38.000 0.100 0.000 1.065 161 I HN -0.015 nan 8.210 nan 0.000 0.418 162 S N -0.555 115.198 115.700 0.088 0.000 2.399 162 S HA -0.247 4.223 4.470 -0.000 0.000 0.231 162 S C 1.930 176.599 174.600 0.116 0.000 1.022 162 S CA 1.864 60.120 58.200 0.093 0.000 0.983 162 S CB -0.272 62.981 63.200 0.089 0.000 0.803 162 S HN 0.661 nan 8.310 nan 0.000 0.480 163 H N -0.582 118.494 119.070 0.010 0.000 3.017 163 H HA 0.189 4.744 4.556 -0.000 0.000 0.255 163 H C 1.700 177.028 175.328 0.000 0.000 0.990 163 H CA 1.276 57.326 56.048 0.004 0.000 1.205 163 H CB 0.295 30.057 29.762 0.000 0.000 1.460 163 H HN 0.346 nan 8.280 nan 0.000 0.478 164 T N -3.009 111.507 114.554 -0.063 0.000 2.985 164 T HA 0.109 4.459 4.350 -0.000 0.000 0.254 164 T C 0.695 175.363 174.700 -0.053 0.000 1.021 164 T CA 0.318 62.352 62.100 -0.109 0.000 0.957 164 T CB 0.186 69.031 68.868 -0.038 0.000 1.047 164 T HN 0.169 nan 8.240 nan 0.000 0.511 165 Q N 0.693 120.487 119.800 -0.011 0.000 2.453 165 Q HA -0.143 4.197 4.340 -0.000 0.000 0.294 165 Q C -0.757 175.254 176.000 0.018 0.000 1.295 165 Q CA 0.952 56.764 55.803 0.015 0.000 0.853 165 Q CB -1.997 26.745 28.738 0.007 0.000 1.193 165 Q HN 0.768 nan 8.270 nan 0.000 0.461 166 K N -1.360 119.046 120.400 0.009 0.000 2.556 166 K HA 0.869 5.189 4.320 -0.000 0.000 0.274 166 K C -1.570 175.003 176.600 -0.044 0.000 0.966 166 K CA -0.254 56.028 56.287 -0.009 0.000 0.865 166 K CB 1.844 34.325 32.500 -0.033 0.000 1.444 166 K HN 0.088 nan 8.250 nan 0.000 0.433 167 A N 1.236 124.004 122.820 -0.085 0.000 2.332 167 A HA 0.520 4.840 4.320 -0.000 0.000 0.300 167 A C -1.076 176.340 177.584 -0.280 0.000 1.153 167 A CA -0.583 51.318 52.037 -0.225 0.000 0.764 167 A CB 1.050 19.873 19.000 -0.295 0.000 1.174 167 A HN 0.486 nan 8.150 nan 0.000 0.467 168 T N 3.847 118.226 114.554 -0.292 0.000 2.801 168 T HA 0.473 4.823 4.350 -0.000 0.000 0.306 168 T C -0.139 174.363 174.700 -0.329 0.000 1.020 168 T CA -0.107 61.828 62.100 -0.275 0.000 0.948 168 T CB 0.056 68.817 68.868 -0.178 0.000 0.962 168 T HN 0.416 nan 8.240 nan 0.000 0.465 169 L N 3.394 124.374 121.223 -0.405 0.000 2.380 169 L HA 0.549 4.889 4.340 -0.000 0.000 0.273 169 L C 0.241 177.060 176.870 -0.086 0.000 1.138 169 L CA -0.336 54.325 54.840 -0.298 0.000 0.832 169 L CB 0.911 42.733 42.059 -0.395 0.000 1.124 169 L HN 0.390 nan 8.230 nan 0.000 0.454 170 V N 3.644 123.646 119.914 0.147 0.000 2.540 170 V HA 0.518 4.637 4.120 -0.000 0.000 0.302 170 V C -0.731 175.660 176.094 0.495 0.000 1.035 170 V CA -0.601 61.869 62.300 0.283 0.000 0.873 170 V CB 1.678 33.553 31.823 0.086 0.000 0.992 170 V HN 0.945 nan 8.190 nan 0.000 0.428 171 c N 7.093 126.015 118.600 0.536 0.000 2.365 171 c HA 0.853 5.423 4.570 -0.000 0.000 0.349 171 c C -0.614 173.608 174.090 0.220 0.000 1.191 171 c CA -0.548 55.952 56.329 0.285 0.000 2.114 171 c CB 0.898 43.318 42.510 -0.150 0.000 2.367 171 c HN 0.947 nan 8.230 nan 0.000 0.530 172 L N 4.899 126.251 121.223 0.215 0.000 2.471 172 L HA 0.600 4.939 4.340 -0.000 0.000 0.263 172 L C 0.051 177.018 176.870 0.162 0.000 0.985 172 L CA 0.159 55.124 54.840 0.208 0.000 0.868 172 L CB 1.185 43.431 42.059 0.311 0.000 1.203 172 L HN 0.903 nan 8.230 nan 0.000 0.429 173 A N 2.713 125.627 122.820 0.158 0.000 2.260 173 A HA 0.801 5.121 4.320 -0.000 0.000 0.308 173 A C -0.215 177.583 177.584 0.357 0.000 1.254 173 A CA -0.187 51.966 52.037 0.193 0.000 0.874 173 A CB 0.332 19.393 19.000 0.102 0.000 1.153 173 A HN 0.554 nan 8.150 nan 0.000 0.527 174 T N 1.121 115.843 114.554 0.281 0.000 2.848 174 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 174 T C 0.637 175.423 174.700 0.144 0.000 0.995 174 T CA 0.554 62.757 62.100 0.172 0.000 0.970 174 T CB 1.480 70.406 68.868 0.098 0.000 0.976 174 T HN 2.041 nan 8.240 nan 0.000 0.441 175 G N 2.989 111.774 108.800 -0.024 0.000 2.289 175 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.280 175 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.280 175 G C -0.215 174.705 174.900 0.032 0.000 1.089 175 G CA 0.078 45.127 45.100 -0.085 0.000 0.939 175 G HN 0.803 nan 8.290 nan 0.000 0.499 176 F N -1.171 118.844 119.950 0.108 0.000 2.480 176 F HA 0.846 5.373 4.527 -0.000 0.000 0.329 176 F C -0.382 175.662 175.800 0.408 0.000 1.091 176 F CA -2.616 55.469 58.000 0.142 0.000 0.972 176 F CB 1.432 40.423 39.000 -0.016 0.000 1.150 176 F HN 0.147 nan 8.300 nan 0.000 0.467 177 Y N 4.992 125.583 120.300 0.485 0.000 2.421 177 Y HA 0.579 5.129 4.550 -0.000 0.000 0.339 177 Y C -2.768 173.436 175.900 0.508 0.000 0.996 177 Y CA -2.359 56.044 58.100 0.506 0.000 1.046 177 Y CB 2.659 41.359 38.460 0.400 0.000 1.226 177 Y HN 0.504 nan 8.280 nan 0.000 0.445 178 P HA 0.096 nan 4.420 nan 0.000 0.338 178 P C -0.616 176.653 177.300 -0.052 0.000 1.308 178 P CA 0.026 62.743 63.100 -0.639 0.000 0.753 178 P CB 0.975 32.112 31.700 -0.939 0.000 1.579 179 D N -1.204 119.047 120.400 -0.248 0.000 3.038 179 D HA 0.027 4.667 4.640 -0.000 0.000 0.243 179 D C -0.598 175.891 176.300 0.316 0.000 1.245 179 D CA 0.070 53.999 54.000 -0.119 0.000 0.871 179 D CB -1.328 39.193 40.800 -0.466 0.000 1.089 179 D HN 0.143 nan 8.370 nan 0.000 0.464 180 H N -0.207 118.893 119.070 0.050 0.000 2.410 180 H HA 0.329 4.884 4.556 -0.000 0.000 0.232 180 H C -0.182 174.893 175.328 -0.421 0.000 1.535 180 H CA -0.733 55.154 56.048 -0.269 0.000 1.310 180 H CB -0.153 29.449 29.762 -0.267 0.000 1.518 180 H HN 0.000 nan 8.280 nan 0.000 0.545 181 V N -0.482 119.273 119.914 -0.265 0.000 3.001 181 V HA 0.751 4.871 4.120 -0.000 0.000 0.314 181 V C -0.472 175.521 176.094 -0.168 0.000 1.099 181 V CA -1.176 60.946 62.300 -0.297 0.000 0.989 181 V CB 3.106 34.656 31.823 -0.455 0.000 1.040 181 V HN 0.530 nan 8.190 nan 0.000 0.434 182 E N 2.999 123.122 120.200 -0.128 0.000 2.281 182 E HA 0.550 4.900 4.350 -0.000 0.000 0.266 182 E C -1.523 175.065 176.600 -0.019 0.000 0.893 182 E CA -0.724 55.677 56.400 0.003 0.000 0.798 182 E CB 2.660 32.430 29.700 0.117 0.000 1.245 182 E HN 0.737 nan 8.360 nan 0.000 0.410 183 L N 2.728 123.951 121.223 0.001 0.000 2.292 183 L HA 0.455 4.795 4.340 -0.000 0.000 0.284 183 L C -0.745 176.146 176.870 0.035 0.000 1.065 183 L CA -0.194 54.628 54.840 -0.030 0.000 0.806 183 L CB 1.100 43.134 42.059 -0.041 0.000 1.175 183 L HN 0.795 nan 8.230 nan 0.000 0.431 184 S N 1.948 117.666 115.700 0.030 0.000 2.575 184 S HA 0.471 4.941 4.470 -0.000 0.000 0.278 184 S C -1.397 173.287 174.600 0.140 0.000 1.139 184 S CA -0.876 57.400 58.200 0.127 0.000 0.954 184 S CB 0.768 64.131 63.200 0.272 0.000 1.054 184 S HN 0.507 nan 8.310 nan 0.000 0.483 185 W N 1.360 122.701 121.300 0.068 0.000 2.316 185 W HA 0.629 5.289 4.660 -0.000 0.000 0.321 185 W C -0.965 175.540 176.519 -0.024 0.000 1.203 185 W CA 0.088 57.494 57.345 0.102 0.000 1.214 185 W CB 0.865 30.339 29.460 0.024 0.000 1.169 185 W HN 0.673 nan 8.180 nan 0.000 0.561 186 W N 3.513 124.916 121.300 0.172 0.000 2.647 186 W HA 0.544 5.204 4.660 -0.000 0.000 0.328 186 W C -1.228 175.297 176.519 0.010 0.000 1.018 186 W CA -1.001 56.370 57.345 0.043 0.000 1.245 186 W CB 1.089 30.537 29.460 -0.020 0.000 1.356 186 W HN -0.104 nan 8.180 nan 0.000 0.443 187 V N 5.122 125.101 119.914 0.108 0.000 2.384 187 V HA 0.294 4.414 4.120 -0.000 0.000 0.287 187 V C 0.092 176.182 176.094 -0.007 0.000 1.020 187 V CA -0.758 61.522 62.300 -0.033 0.000 0.850 187 V CB 1.008 32.782 31.823 -0.082 0.000 0.987 187 V HN 0.721 nan 8.190 nan 0.000 0.436 188 N N 5.162 123.834 118.700 -0.045 0.000 2.714 188 N HA -0.212 4.528 4.740 -0.000 0.000 0.252 188 N C 1.005 176.569 175.510 0.089 0.000 1.014 188 N CA 1.263 54.322 53.050 0.015 0.000 0.735 188 N CB -0.937 37.544 38.487 -0.010 0.000 0.924 188 N HN 1.424 nan 8.380 nan 0.000 0.540 189 G N -1.380 107.522 108.800 0.169 0.000 2.299 189 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.237 189 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.237 189 G C 0.138 175.247 174.900 0.348 0.000 1.027 189 G CA 0.622 45.859 45.100 0.229 0.000 0.619 189 G HN 0.521 nan 8.290 nan 0.000 0.513 190 K N 1.749 122.266 120.400 0.195 0.000 2.138 190 K HA 0.496 4.815 4.320 -0.000 0.000 0.263 190 K C 0.486 176.948 176.600 -0.229 0.000 0.965 190 K CA -0.312 55.993 56.287 0.030 0.000 0.868 190 K CB 0.854 33.337 32.500 -0.028 0.000 1.083 190 K HN 0.530 nan 8.250 nan 0.000 0.443 191 E N 1.481 121.174 120.200 -0.846 0.000 2.331 191 E HA 0.269 4.619 4.350 -0.000 0.000 0.272 191 E C -0.597 175.612 176.600 -0.651 0.000 1.036 191 E CA -0.926 54.750 56.400 -1.207 0.000 0.864 191 E CB 1.131 29.621 29.700 -2.016 0.000 1.035 191 E HN 0.219 nan 8.360 nan 0.000 0.408 192 V N 0.694 120.292 119.914 -0.527 0.000 2.604 192 V HA 0.309 4.429 4.120 -0.000 0.000 0.305 192 V C 0.056 175.875 176.094 -0.458 0.000 1.043 192 V CA -0.797 61.281 62.300 -0.370 0.000 0.888 192 V CB 1.552 33.260 31.823 -0.192 0.000 0.995 192 V HN 0.850 nan 8.190 nan 0.000 0.429 193 H N 1.625 120.642 119.070 -0.088 0.000 2.652 193 H HA 0.237 4.793 4.556 -0.000 0.000 0.274 193 H C 1.120 176.411 175.328 -0.061 0.000 1.021 193 H CA 0.637 56.654 56.048 -0.051 0.000 1.187 193 H CB 0.881 30.615 29.762 -0.046 0.000 1.505 193 H HN 0.726 nan 8.280 nan 0.000 0.530 194 S N 0.318 116.010 115.700 -0.013 0.000 2.743 194 S HA 0.242 4.711 4.470 -0.000 0.000 0.230 194 S C 1.437 175.989 174.600 -0.080 0.000 0.950 194 S CA 0.346 58.524 58.200 -0.037 0.000 0.976 194 S CB 0.256 63.420 63.200 -0.060 0.000 0.779 194 S HN 0.575 nan 8.310 nan 0.000 0.487 195 G N 0.609 109.355 108.800 -0.090 0.000 5.473 195 G HA2 0.311 4.270 3.960 -0.000 0.000 0.206 195 G HA3 0.311 4.270 3.960 -0.000 0.000 0.206 195 G C -0.544 174.272 174.900 -0.141 0.000 0.904 195 G CA -0.339 44.690 45.100 -0.118 0.000 0.697 195 G HN 0.251 nan 8.290 nan 0.000 0.279 196 V N 0.987 120.851 119.914 -0.083 0.000 2.581 196 V HA 0.847 4.967 4.120 -0.000 0.000 0.303 196 V C 0.040 176.136 176.094 0.004 0.000 1.041 196 V CA -0.630 61.629 62.300 -0.069 0.000 0.907 196 V CB 1.882 33.724 31.823 0.032 0.000 0.994 196 V HN 0.501 nan 8.190 nan 0.000 0.442 197 S N 2.493 118.210 115.700 0.028 0.000 2.789 197 S HA 0.496 4.966 4.470 -0.000 0.000 0.286 197 S C -0.515 174.164 174.600 0.132 0.000 1.153 197 S CA -0.443 57.797 58.200 0.066 0.000 1.084 197 S CB 1.321 64.537 63.200 0.027 0.000 1.036 197 S HN 0.725 nan 8.310 nan 0.000 0.484 198 T N 4.874 119.517 114.554 0.148 0.000 2.767 198 T HA 0.321 4.671 4.350 -0.000 0.000 0.288 198 T C -0.220 174.547 174.700 0.111 0.000 0.963 198 T CA -0.669 61.524 62.100 0.156 0.000 1.019 198 T CB 0.690 69.655 68.868 0.162 0.000 0.923 198 T HN 0.805 nan 8.240 nan 0.000 0.468 199 D N 3.795 124.258 120.400 0.105 0.000 2.455 199 D HA 0.027 4.667 4.640 -0.000 0.000 0.241 199 D C -1.895 174.457 176.300 0.087 0.000 1.138 199 D CA -1.331 52.720 54.000 0.084 0.000 0.877 199 D CB 1.253 42.101 40.800 0.079 0.000 1.187 199 D HN 0.165 nan 8.370 nan 0.000 0.451 200 P HA -0.087 nan 4.420 nan 0.000 0.217 200 P C 0.156 177.499 177.300 0.072 0.000 1.150 200 P CA 1.197 64.334 63.100 0.061 0.000 0.832 200 P CB 0.336 32.060 31.700 0.040 0.000 0.787 201 Q N -0.843 119.005 119.800 0.080 0.000 2.372 201 Q HA 0.349 4.688 4.340 -0.000 0.000 0.273 201 Q C -2.476 173.598 176.000 0.123 0.000 1.078 201 Q CA -2.256 53.606 55.803 0.098 0.000 0.806 201 Q CB 2.508 31.297 28.738 0.085 0.000 1.332 201 Q HN 0.018 nan 8.270 nan 0.000 0.435 202 P HA 0.233 nan 4.420 nan 0.000 0.286 202 P C -0.997 176.418 177.300 0.192 0.000 1.293 202 P CA -0.337 62.879 63.100 0.193 0.000 0.770 202 P CB 0.551 32.406 31.700 0.258 0.000 1.206 203 L N -3.503 117.827 121.223 0.179 0.000 2.431 203 L HA 0.626 4.966 4.340 -0.000 0.000 0.266 203 L C -0.480 176.433 176.870 0.073 0.000 0.978 203 L CA -1.307 53.615 54.840 0.135 0.000 0.822 203 L CB 2.031 44.133 42.059 0.071 0.000 1.310 203 L HN 0.069 nan 8.230 nan 0.000 0.409 204 K N 2.263 122.669 120.400 0.010 0.000 2.451 204 K HA 0.041 4.360 4.320 -0.000 0.000 0.280 204 K C 0.855 177.370 176.600 -0.142 0.000 1.020 204 K CA 0.308 56.480 56.287 -0.193 0.000 1.008 204 K CB 0.845 33.236 32.500 -0.182 0.000 0.917 204 K HN 0.809 nan 8.250 nan 0.000 0.478 205 E N 2.759 122.846 120.200 -0.188 0.000 2.299 205 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 205 E C -0.174 176.358 176.600 -0.114 0.000 0.998 205 E CA 0.769 57.091 56.400 -0.131 0.000 0.851 205 E CB 0.212 29.829 29.700 -0.137 0.000 0.795 205 E HN 0.513 nan 8.360 nan 0.000 0.492 206 Q N 0.869 120.589 119.800 -0.134 0.000 2.700 206 Q HA 0.196 4.536 4.340 -0.000 0.000 0.249 206 Q C -2.205 173.742 176.000 -0.089 0.000 1.033 206 Q CA -1.892 53.850 55.803 -0.100 0.000 0.804 206 Q CB 1.789 30.466 28.738 -0.102 0.000 1.164 206 Q HN 0.033 nan 8.270 nan 0.000 0.500 207 P HA -0.222 nan 4.420 nan 0.000 0.216 207 P C 1.142 178.425 177.300 -0.029 0.000 1.150 207 P CA 1.382 64.456 63.100 -0.043 0.000 0.837 207 P CB 0.332 32.018 31.700 -0.023 0.000 0.786 208 A N -0.489 122.314 122.820 -0.029 0.000 1.933 208 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 208 A C 1.224 178.795 177.584 -0.021 0.000 1.175 208 A CA 0.854 52.879 52.037 -0.019 0.000 0.628 208 A CB -1.335 17.653 19.000 -0.020 0.000 0.814 208 A HN 0.119 nan 8.150 nan 0.000 0.444 209 L N 1.614 122.814 121.223 -0.039 0.000 2.410 209 L HA 0.006 4.346 4.340 -0.000 0.000 0.273 209 L C 1.526 178.377 176.870 -0.032 0.000 1.144 209 L CA 0.399 55.214 54.840 -0.042 0.000 0.863 209 L CB -0.034 41.985 42.059 -0.067 0.000 1.140 209 L HN 0.563 nan 8.230 nan 0.000 0.463 210 N N 3.046 121.740 118.700 -0.009 0.000 2.132 210 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 210 N C 0.101 175.637 175.510 0.044 0.000 1.015 210 N CA 1.778 54.843 53.050 0.024 0.000 0.864 210 N CB 0.368 38.875 38.487 0.032 0.000 1.006 210 N HN 0.746 nan 8.380 nan 0.000 0.430 211 D N -0.140 120.251 120.400 -0.014 0.000 2.945 211 D HA 0.047 4.687 4.640 -0.000 0.000 0.369 211 D C -0.175 176.007 176.300 -0.196 0.000 1.294 211 D CA -0.476 53.502 54.000 -0.038 0.000 0.778 211 D CB -0.173 40.558 40.800 -0.114 0.000 1.188 211 D HN 0.141 nan 8.370 nan 0.000 0.479 212 S N 0.148 115.748 115.700 -0.167 0.000 2.596 212 S HA 0.294 4.763 4.470 -0.000 0.000 0.260 212 S C 0.610 175.028 174.600 -0.302 0.000 1.336 212 S CA -0.392 57.670 58.200 -0.230 0.000 0.993 212 S CB 1.379 64.447 63.200 -0.221 0.000 0.923 212 S HN 0.281 nan 8.310 nan 0.000 0.567 213 R N 0.115 120.458 120.500 -0.262 0.000 2.652 213 R HA 0.454 4.794 4.340 -0.000 0.000 0.271 213 R C -0.994 175.007 176.300 -0.498 0.000 1.129 213 R CA -0.148 55.821 56.100 -0.219 0.000 1.200 213 R CB 0.268 30.475 30.300 -0.155 0.000 1.146 213 R HN 0.688 nan 8.270 nan 0.000 0.581 214 Y N -1.036 119.020 120.300 -0.406 0.000 2.549 214 Y HA 0.426 4.976 4.550 -0.000 0.000 0.339 214 Y C -0.166 175.230 175.900 -0.840 0.000 1.053 214 Y CA -0.691 57.039 58.100 -0.616 0.000 1.105 214 Y CB 2.313 40.333 38.460 -0.733 0.000 1.258 214 Y HN 0.535 nan 8.280 nan 0.000 0.478 215 S N 2.642 118.186 115.700 -0.260 0.000 2.541 215 S HA 0.717 5.187 4.470 -0.000 0.000 0.280 215 S C -1.581 173.104 174.600 0.143 0.000 1.112 215 S CA -0.852 57.307 58.200 -0.067 0.000 0.925 215 S CB 1.910 65.102 63.200 -0.013 0.000 1.067 215 S HN 0.622 nan 8.310 nan 0.000 0.479 216 L N 2.462 123.872 121.223 0.312 0.000 2.370 216 L HA 0.778 5.118 4.340 -0.000 0.000 0.266 216 L C -0.476 176.510 176.870 0.194 0.000 1.002 216 L CA -0.377 54.635 54.840 0.286 0.000 0.818 216 L CB 2.298 44.585 42.059 0.381 0.000 1.325 216 L HN 1.078 nan 8.230 nan 0.000 0.418 217 S N 1.659 117.450 115.700 0.150 0.000 2.634 217 S HA 0.792 5.262 4.470 -0.000 0.000 0.296 217 S C -0.828 173.869 174.600 0.162 0.000 1.104 217 S CA -0.623 57.659 58.200 0.136 0.000 0.920 217 S CB 2.177 65.434 63.200 0.095 0.000 1.111 217 S HN 0.581 nan 8.310 nan 0.000 0.493 218 S N 0.278 116.112 115.700 0.223 0.000 2.541 218 S HA 0.657 5.127 4.470 -0.000 0.000 0.271 218 S C -1.712 173.140 174.600 0.420 0.000 1.133 218 S CA -0.950 57.454 58.200 0.341 0.000 0.876 218 S CB 1.061 64.536 63.200 0.457 0.000 1.105 218 S HN 0.888 nan 8.310 nan 0.000 0.470 219 R N 3.479 124.137 120.500 0.264 0.000 2.534 219 R HA 0.518 4.858 4.340 -0.000 0.000 0.301 219 R C -1.198 174.922 176.300 -0.301 0.000 0.961 219 R CA -0.892 55.231 56.100 0.038 0.000 0.871 219 R CB 1.133 31.413 30.300 -0.033 0.000 1.170 219 R HN 0.541 nan 8.270 nan 0.000 0.446 220 L N 3.524 124.236 121.223 -0.852 0.000 2.265 220 L HA 0.438 4.778 4.340 -0.000 0.000 0.289 220 L C -0.603 175.939 176.870 -0.548 0.000 1.033 220 L CA -0.412 53.837 54.840 -0.984 0.000 0.814 220 L CB 1.025 42.041 42.059 -1.738 0.000 1.203 220 L HN 0.738 nan 8.230 nan 0.000 0.423 221 R N 5.771 126.062 120.500 -0.348 0.000 2.363 221 R HA 0.547 4.887 4.340 -0.000 0.000 0.297 221 R C -1.266 174.923 176.300 -0.187 0.000 1.208 221 R CA -0.346 55.610 56.100 -0.241 0.000 1.121 221 R CB 0.881 31.074 30.300 -0.178 0.000 1.124 221 R HN 0.593 nan 8.270 nan 0.000 0.561 222 V N -0.381 119.436 119.914 -0.162 0.000 3.164 222 V HA 0.586 4.705 4.120 -0.000 0.000 0.313 222 V C 1.075 177.154 176.094 -0.024 0.000 1.188 222 V CA -0.966 61.248 62.300 -0.144 0.000 1.058 222 V CB 1.370 33.022 31.823 -0.284 0.000 1.110 222 V HN 0.580 nan 8.190 nan 0.000 0.453 223 S N 0.124 115.813 115.700 -0.019 0.000 4.268 223 S HA 0.021 4.491 4.470 -0.000 0.000 0.310 223 S C 1.282 175.971 174.600 0.149 0.000 1.743 223 S CA 1.692 59.949 58.200 0.093 0.000 1.555 223 S CB -0.623 62.678 63.200 0.169 0.000 0.483 223 S HN 1.567 nan 8.310 nan 0.000 0.255 224 A N -0.686 122.245 122.820 0.185 0.000 2.008 224 A HA 0.203 4.523 4.320 -0.000 0.000 0.201 224 A C 2.071 179.807 177.584 0.253 0.000 1.794 224 A CA 0.723 52.874 52.037 0.191 0.000 0.952 224 A CB -1.172 17.899 19.000 0.118 0.000 1.147 224 A HN 0.673 nan 8.150 nan 0.000 0.589 225 T N -0.485 114.191 114.554 0.203 0.000 2.803 225 T HA -0.181 4.168 4.350 -0.000 0.000 0.269 225 T C 1.600 176.431 174.700 0.219 0.000 1.052 225 T CA 1.711 63.917 62.100 0.176 0.000 1.136 225 T CB -0.502 68.445 68.868 0.131 0.000 0.864 225 T HN 0.321 nan 8.240 nan 0.000 0.467 226 F N 0.886 120.931 119.950 0.159 0.000 2.146 226 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 226 F C 2.298 178.286 175.800 0.313 0.000 1.096 226 F CA 1.046 59.160 58.000 0.191 0.000 1.275 226 F CB -0.269 38.842 39.000 0.186 0.000 1.008 226 F HN 0.276 nan 8.300 nan 0.000 0.480 227 W N 1.392 122.928 121.300 0.392 0.000 2.392 227 W HA -0.170 4.490 4.660 -0.000 0.000 0.279 227 W C 0.798 177.423 176.519 0.175 0.000 1.225 227 W CA 1.155 58.679 57.345 0.297 0.000 1.233 227 W CB -0.308 29.223 29.460 0.119 0.000 1.122 227 W HN 0.172 nan 8.180 nan 0.000 0.561 228 Q N 1.078 120.879 119.800 0.002 0.000 2.212 228 Q HA 0.001 4.341 4.340 -0.000 0.000 0.213 228 Q C -0.125 175.796 176.000 -0.132 0.000 0.874 228 Q CA -0.037 55.680 55.803 -0.144 0.000 0.965 228 Q CB -0.218 28.539 28.738 0.033 0.000 1.074 228 Q HN 0.188 nan 8.270 nan 0.000 0.473 229 N N -0.841 117.767 118.700 -0.153 0.000 2.346 229 N HA 0.212 4.952 4.740 -0.000 0.000 0.289 229 N C -2.784 172.659 175.510 -0.112 0.000 1.027 229 N CA -1.890 51.081 53.050 -0.130 0.000 0.864 229 N CB 2.125 40.541 38.487 -0.119 0.000 1.370 229 N HN -0.250 nan 8.380 nan 0.000 0.481 230 P HA 0.129 nan 4.420 nan 0.000 0.242 230 P C 0.754 178.148 177.300 0.157 0.000 1.197 230 P CA 0.501 63.617 63.100 0.027 0.000 0.765 230 P CB 0.244 31.930 31.700 -0.023 0.000 0.936 231 R N -1.160 119.379 120.500 0.065 0.000 2.236 231 R HA 0.058 4.398 4.340 -0.000 0.000 0.208 231 R C 0.344 176.691 176.300 0.079 0.000 1.036 231 R CA 0.346 56.503 56.100 0.096 0.000 1.001 231 R CB -0.366 29.933 30.300 -0.001 0.000 0.896 231 R HN 0.211 nan 8.270 nan 0.000 0.464 232 N N 1.082 119.758 118.700 -0.039 0.000 2.472 232 N HA 0.010 4.750 4.740 -0.000 0.000 0.277 232 N C -1.044 174.288 175.510 -0.295 0.000 1.081 232 N CA -0.010 52.891 53.050 -0.248 0.000 0.973 232 N CB 1.069 39.270 38.487 -0.476 0.000 1.105 232 N HN 0.090 nan 8.380 nan 0.000 0.470 233 H N 2.195 120.891 119.070 -0.623 0.000 2.685 233 H HA 0.374 4.930 4.556 -0.000 0.000 0.307 233 H C -1.192 173.826 175.328 -0.518 0.000 1.017 233 H CA -0.612 54.933 56.048 -0.839 0.000 1.237 233 H CB -0.172 29.019 29.762 -0.952 0.000 1.409 233 H HN 0.299 nan 8.280 nan 0.000 0.488 234 F N 4.134 123.806 119.950 -0.463 0.000 2.404 234 F HA 0.496 5.023 4.527 -0.000 0.000 0.339 234 F C 0.575 176.201 175.800 -0.290 0.000 1.105 234 F CA -0.553 57.357 58.000 -0.151 0.000 1.087 234 F CB 1.147 40.237 39.000 0.151 0.000 1.143 234 F HN 0.366 nan 8.300 nan 0.000 0.491 235 R N 2.409 122.972 120.500 0.105 0.000 2.533 235 R HA 0.485 4.825 4.340 -0.000 0.000 0.288 235 R C -1.846 174.461 176.300 0.011 0.000 1.039 235 R CA -0.532 55.552 56.100 -0.028 0.000 0.909 235 R CB 1.588 31.796 30.300 -0.155 0.000 1.195 235 R HN 0.872 nan 8.270 nan 0.000 0.438 236 c N 3.976 122.433 118.600 -0.239 0.000 2.307 236 c HA 0.443 5.013 4.570 -0.000 0.000 0.340 236 c C -0.340 173.559 174.090 -0.319 0.000 1.275 236 c CA -0.110 55.886 56.329 -0.555 0.000 1.811 236 c CB 0.870 42.901 42.510 -0.800 0.000 2.372 236 c HN 0.823 nan 8.230 nan 0.000 0.531 237 Q N 3.685 123.332 119.800 -0.256 0.000 2.330 237 Q HA 0.633 4.973 4.340 -0.000 0.000 0.269 237 Q C -1.376 174.523 176.000 -0.168 0.000 1.022 237 Q CA -0.419 55.263 55.803 -0.202 0.000 0.796 237 Q CB 2.057 30.658 28.738 -0.229 0.000 1.271 237 Q HN 0.683 nan 8.270 nan 0.000 0.450 238 V N 3.598 123.402 119.914 -0.182 0.000 2.349 238 V HA 0.191 4.311 4.120 -0.000 0.000 0.284 238 V C -0.502 175.470 176.094 -0.203 0.000 1.014 238 V CA -0.781 61.405 62.300 -0.190 0.000 0.826 238 V CB 1.408 33.103 31.823 -0.214 0.000 1.009 238 V HN 0.684 nan 8.190 nan 0.000 0.431 239 Q N 3.988 123.657 119.800 -0.218 0.000 2.296 239 Q HA 0.335 4.675 4.340 -0.000 0.000 0.263 239 Q C -1.134 174.594 176.000 -0.454 0.000 1.026 239 Q CA 0.189 55.787 55.803 -0.341 0.000 0.912 239 Q CB 0.657 29.188 28.738 -0.346 0.000 1.198 239 Q HN 0.575 nan 8.270 nan 0.000 0.407 240 F N 4.781 124.369 119.950 -0.603 0.000 2.443 240 F HA 0.463 4.990 4.527 -0.000 0.000 0.335 240 F C -1.546 173.847 175.800 -0.677 0.000 1.104 240 F CA -1.021 56.649 58.000 -0.550 0.000 1.013 240 F CB 0.866 39.669 39.000 -0.329 0.000 1.136 240 F HN 0.514 nan 8.300 nan 0.000 0.470 241 Y N 4.992 124.657 120.300 -1.059 0.000 2.478 241 Y HA 0.584 5.134 4.550 -0.000 0.000 0.329 241 Y C 0.556 175.766 175.900 -1.150 0.000 0.967 241 Y CA -0.452 57.111 58.100 -0.895 0.000 1.255 241 Y CB 1.166 39.222 38.460 -0.673 0.000 1.103 241 Y HN 0.762 nan 8.280 nan 0.000 0.497 242 G N 2.050 110.346 108.800 -0.839 0.000 3.234 242 G HA2 0.566 4.526 3.960 -0.000 0.000 0.159 242 G HA3 0.566 4.526 3.960 -0.000 0.000 0.159 242 G C -0.719 174.101 174.900 -0.134 0.000 1.175 242 G CA -1.085 43.722 45.100 -0.488 0.000 0.900 242 G HN 0.412 nan 8.290 nan 0.000 0.621 243 L N 1.344 122.532 121.223 -0.058 0.000 2.439 243 L HA 0.384 4.724 4.340 -0.000 0.000 0.269 243 L C 1.223 178.076 176.870 -0.029 0.000 1.179 243 L CA -0.456 54.370 54.840 -0.023 0.000 0.828 243 L CB 1.187 43.230 42.059 -0.026 0.000 1.106 243 L HN 0.537 nan 8.230 nan 0.000 0.467 244 S N 1.119 116.820 115.700 0.003 0.000 2.645 244 S HA 0.059 4.529 4.470 -0.000 0.000 0.266 244 S C 1.080 175.681 174.600 0.002 0.000 1.258 244 S CA -0.375 57.827 58.200 0.005 0.000 0.990 244 S CB 1.084 64.296 63.200 0.020 0.000 0.967 244 S HN 0.766 nan 8.310 nan 0.000 0.556 245 E N 1.486 121.687 120.200 0.002 0.000 2.338 245 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 245 E C 0.968 177.581 176.600 0.022 0.000 1.007 245 E CA 1.333 57.736 56.400 0.006 0.000 0.849 245 E CB -0.744 28.957 29.700 0.002 0.000 0.774 245 E HN 0.695 nan 8.360 nan 0.000 0.506 246 N N 0.914 119.629 118.700 0.026 0.000 2.336 246 N HA -0.010 4.730 4.740 -0.000 0.000 0.189 246 N C -0.689 174.849 175.510 0.046 0.000 1.113 246 N CA -0.042 53.027 53.050 0.032 0.000 0.858 246 N CB 0.220 38.722 38.487 0.025 0.000 0.970 246 N HN 0.006 nan 8.380 nan 0.000 0.471 247 D N 0.344 120.779 120.400 0.057 0.000 2.313 247 D HA 0.043 4.683 4.640 -0.000 0.000 0.247 247 D C -0.124 176.248 176.300 0.121 0.000 1.094 247 D CA -0.131 53.920 54.000 0.085 0.000 0.925 247 D CB 0.826 41.681 40.800 0.092 0.000 1.188 247 D HN 0.140 nan 8.370 nan 0.000 0.430 248 E N 1.014 121.293 120.200 0.131 0.000 2.324 248 E HA 0.163 4.513 4.350 -0.000 0.000 0.271 248 E C -1.295 175.464 176.600 0.264 0.000 1.028 248 E CA -0.381 56.105 56.400 0.143 0.000 0.890 248 E CB 0.571 30.321 29.700 0.084 0.000 1.004 248 E HN 0.346 nan 8.360 nan 0.000 0.431 249 W N 5.171 126.474 121.300 0.005 0.000 3.042 249 W HA 0.227 4.887 4.660 -0.000 0.000 0.337 249 W C -0.837 175.681 176.519 -0.000 0.000 1.086 249 W CA -0.425 56.920 57.345 0.000 0.000 1.236 249 W CB 1.947 31.408 29.460 0.002 0.000 1.381 249 W HN 0.715 nan 8.180 nan 0.000 0.472 250 T N 0.034 114.265 114.554 -0.538 0.000 3.041 250 T HA 0.104 4.454 4.350 -0.000 0.000 0.276 250 T C 0.173 174.611 174.700 -0.436 0.000 0.948 250 T CA -0.071 61.822 62.100 -0.344 0.000 0.885 250 T CB 0.793 69.529 68.868 -0.221 0.000 1.175 250 T HN 0.221 nan 8.240 nan 0.000 0.529 251 Q N 1.886 121.180 119.800 -0.843 0.000 2.443 251 Q HA 0.325 4.665 4.340 -0.000 0.000 0.232 251 Q C 0.876 176.777 176.000 -0.165 0.000 1.026 251 Q CA -0.054 55.434 55.803 -0.526 0.000 0.924 251 Q CB 0.453 28.779 28.738 -0.686 0.000 1.256 251 Q HN 0.033 nan 8.270 nan 0.000 0.519 252 D N 0.319 120.693 120.400 -0.044 0.000 2.084 252 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 252 D C 0.303 176.693 176.300 0.151 0.000 0.985 252 D CA 0.880 54.910 54.000 0.050 0.000 0.826 252 D CB -0.040 40.781 40.800 0.035 0.000 0.978 252 D HN 0.512 nan 8.370 nan 0.000 0.456 253 R N 0.809 121.425 120.500 0.193 0.000 2.827 253 R HA 0.299 4.639 4.340 -0.000 0.000 0.269 253 R C -0.045 176.469 176.300 0.357 0.000 1.048 253 R CA -0.287 55.961 56.100 0.247 0.000 1.173 253 R CB 0.397 30.847 30.300 0.250 0.000 1.070 253 R HN -0.093 nan 8.270 nan 0.000 0.498 254 A N 2.345 125.280 122.820 0.191 0.000 2.511 254 A HA 0.048 4.368 4.320 -0.000 0.000 0.242 254 A C 0.066 177.559 177.584 -0.151 0.000 1.069 254 A CA -0.159 51.918 52.037 0.067 0.000 0.763 254 A CB 0.090 19.093 19.000 0.005 0.000 1.001 254 A HN 0.788 nan 8.150 nan 0.000 0.498 255 K N 2.917 123.022 120.400 -0.492 0.000 2.491 255 K HA 0.059 4.379 4.320 -0.000 0.000 0.279 255 K C -2.126 174.053 176.600 -0.702 0.000 1.026 255 K CA -0.879 54.662 56.287 -1.244 0.000 1.070 255 K CB 0.323 32.303 32.500 -0.867 0.000 0.887 255 K HN 0.372 nan 8.250 nan 0.000 0.481 256 P HA 0.052 nan 4.420 nan 0.000 0.230 256 P C -0.740 176.516 177.300 -0.073 0.000 1.791 256 P CA -0.308 62.650 63.100 -0.236 0.000 1.020 256 P CB 0.002 31.623 31.700 -0.132 0.000 1.977 257 V N 0.336 120.175 119.914 -0.124 0.000 2.999 257 V HA 0.027 4.147 4.120 -0.000 0.000 0.307 257 V C 1.431 177.526 176.094 0.002 0.000 1.084 257 V CA -0.154 62.102 62.300 -0.074 0.000 1.155 257 V CB -0.079 31.692 31.823 -0.086 0.000 0.975 257 V HN 0.344 nan 8.190 nan 0.000 0.490 258 T N 4.797 119.298 114.554 -0.088 0.000 2.866 258 T HA 0.259 4.608 4.350 -0.000 0.000 0.293 258 T C -0.249 174.391 174.700 -0.099 0.000 1.005 258 T CA 0.264 62.266 62.100 -0.164 0.000 1.162 258 T CB -0.378 68.408 68.868 -0.137 0.000 0.968 258 T HN 1.003 nan 8.240 nan 0.000 0.530 259 Q N 4.178 123.921 119.800 -0.095 0.000 2.630 259 Q HA 0.541 4.880 4.340 -0.000 0.000 0.295 259 Q C -1.442 174.486 176.000 -0.120 0.000 0.944 259 Q CA -1.217 54.541 55.803 -0.074 0.000 0.766 259 Q CB 1.228 29.956 28.738 -0.016 0.000 1.471 259 Q HN 0.577 nan 8.270 nan 0.000 0.416 260 I N 1.050 121.546 120.570 -0.123 0.000 2.382 260 I HA 0.480 4.649 4.170 -0.000 0.000 0.285 260 I C 0.161 176.201 176.117 -0.129 0.000 1.007 260 I CA -1.099 60.111 61.300 -0.148 0.000 1.142 260 I CB 0.938 38.835 38.000 -0.172 0.000 1.289 260 I HN 0.563 nan 8.210 nan 0.000 0.453 261 V N 3.408 123.243 119.914 -0.130 0.000 2.427 261 V HA 0.857 4.977 4.120 -0.000 0.000 0.286 261 V C 0.256 176.269 176.094 -0.134 0.000 1.034 261 V CA -0.135 62.093 62.300 -0.119 0.000 0.893 261 V CB 1.116 32.872 31.823 -0.111 0.000 0.982 261 V HN 0.886 nan 8.190 nan 0.000 0.452 262 S N 3.186 118.814 115.700 -0.120 0.000 2.569 262 S HA 0.977 5.447 4.470 -0.000 0.000 0.280 262 S C -0.336 174.207 174.600 -0.096 0.000 1.111 262 S CA -0.308 57.811 58.200 -0.134 0.000 0.887 262 S CB 1.788 64.892 63.200 -0.159 0.000 1.095 262 S HN 1.916 nan 8.310 nan 0.000 0.476 263 A N 1.309 124.065 122.820 -0.106 0.000 2.413 263 A HA 0.879 5.199 4.320 -0.000 0.000 0.307 263 A C -0.786 176.773 177.584 -0.043 0.000 1.087 263 A CA -0.935 51.064 52.037 -0.063 0.000 0.750 263 A CB 1.270 20.227 19.000 -0.071 0.000 1.296 263 A HN 0.975 nan 8.150 nan 0.000 0.423 264 E N 0.347 120.562 120.200 0.026 0.000 2.317 264 E HA 0.810 5.160 4.350 -0.000 0.000 0.270 264 E C -0.552 176.135 176.600 0.144 0.000 0.885 264 E CA -0.788 55.645 56.400 0.054 0.000 0.760 264 E CB 2.125 31.922 29.700 0.162 0.000 1.227 264 E HN 1.033 nan 8.360 nan 0.000 0.434 265 A N 1.709 124.614 122.820 0.142 0.000 2.532 265 A HA 0.796 5.116 4.320 -0.000 0.000 0.290 265 A C -1.918 175.827 177.584 0.267 0.000 1.143 265 A CA -0.893 51.325 52.037 0.302 0.000 0.728 265 A CB 0.969 20.172 19.000 0.338 0.000 1.317 265 A HN 0.612 nan 8.150 nan 0.000 0.414 266 W N -0.592 120.918 121.300 0.348 0.000 2.936 266 W HA 0.559 5.219 4.660 -0.000 0.000 0.338 266 W C 0.629 177.130 176.519 -0.031 0.000 1.121 266 W CA 0.002 57.506 57.345 0.266 0.000 1.209 266 W CB 1.829 31.376 29.460 0.146 0.000 1.420 266 W HN 1.103 nan 8.180 nan 0.000 0.516 267 G N 1.958 110.839 108.800 0.136 0.000 2.484 267 G HA2 0.344 4.304 3.960 -0.000 0.000 0.235 267 G HA3 0.344 4.304 3.960 -0.000 0.000 0.235 267 G C 0.489 175.101 174.900 -0.479 0.000 1.282 267 G CA -0.202 44.609 45.100 -0.481 0.000 0.857 267 G HN 0.669 nan 8.290 nan 0.000 0.571 268 R N 0.457 120.485 120.500 -0.787 0.000 1.889 268 R HA 0.705 5.045 4.340 -0.000 0.000 0.134 268 R C 0.581 176.743 176.300 -0.231 0.000 2.065 268 R CA 0.636 56.519 56.100 -0.362 0.000 1.705 268 R CB -0.097 30.082 30.300 -0.202 0.000 1.387 268 R HN 1.452 nan 8.270 nan 0.000 0.484 269 S N 0.000 115.600 115.700 -0.166 0.000 2.498 269 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 269 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 269 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 269 S HN 0.000 nan 8.310 nan 0.000 0.517