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 1x1b_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNNDLLNYYH RANELVFKGL IEFSCMKAAI ELDLFSHMAE GPKDLATLAA DATA SEQUENCE DTGSVPPRLE MLLETLRQMR VINLEDGKWS LTEFADYMFS PTPKEPNLHQ DATA SEQUENCE TPVAKAMAFL ADDFYMGLSQ AVRGQKNFKG QVPYPPVTRE DNLYFEEIHR DATA SEQUENCE SNAKFAIQLL LEEAKLDGVK KMIDVGGGIG DISAAMLKHF PELDSTILNL DATA SEQUENCE PGAIDLVNEN AAEKGVADRM RGIAVDIYKE SYPEADAVLF CRILYSANEQ DATA SEQUENCE LSTIMCKKAF DAMRSGGRLL ILDMVIDDPE NPNFDYLSHY ILGAGMPFSV DATA SEQUENCE LGFKEQARYK EILESLGYKD VTMVRKYDHL LVQAVKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.544 174.600 -0.093 0.000 1.055 2 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 2 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 3 N N 1.210 119.868 118.700 -0.070 0.000 2.336 3 N HA 0.136 4.876 4.740 -0.001 0.000 0.189 3 N C 1.037 176.507 175.510 -0.066 0.000 1.113 3 N CA 0.468 53.478 53.050 -0.067 0.000 0.858 3 N CB 0.049 38.506 38.487 -0.050 0.000 0.970 3 N HN 0.491 nan 8.380 nan 0.000 0.471 4 N N 0.341 119.000 118.700 -0.069 0.000 2.368 4 N HA 0.003 4.742 4.740 -0.001 0.000 0.178 4 N C 1.225 176.687 175.510 -0.080 0.000 1.076 4 N CA 0.393 53.408 53.050 -0.058 0.000 0.889 4 N CB 0.370 38.827 38.487 -0.049 0.000 1.040 4 N HN 0.024 nan 8.380 nan 0.000 0.463 5 D N 0.210 120.528 120.400 -0.136 0.000 2.117 5 D HA -0.070 4.570 4.640 -0.001 0.000 0.198 5 D C 1.719 177.783 176.300 -0.393 0.000 0.982 5 D CA 0.786 54.639 54.000 -0.246 0.000 0.828 5 D CB 0.221 40.845 40.800 -0.293 0.000 0.967 5 D HN 0.326 nan 8.370 nan 0.000 0.464 6 L N 0.362 121.415 121.223 -0.283 0.000 2.109 6 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 6 L C 2.349 179.245 176.870 0.043 0.000 1.086 6 L CA 0.282 55.014 54.840 -0.179 0.000 0.760 6 L CB -0.218 41.785 42.059 -0.093 0.000 0.910 6 L HN 0.066 nan 8.230 nan 0.000 0.437 7 L N 0.000 121.248 121.223 0.042 0.000 2.549 7 L HA -0.073 4.267 4.340 -0.001 0.000 0.229 7 L C 1.899 178.945 176.870 0.295 0.000 1.158 7 L CA 1.272 56.221 54.840 0.181 0.000 0.842 7 L CB -0.727 41.384 42.059 0.087 0.000 0.952 7 L HN 0.227 nan 8.230 nan 0.000 0.452 8 N N -1.650 117.160 118.700 0.183 0.000 2.349 8 N HA -0.087 4.653 4.740 -0.001 0.000 0.180 8 N C 1.814 177.568 175.510 0.407 0.000 1.024 8 N CA 1.216 54.404 53.050 0.229 0.000 0.869 8 N CB -0.313 38.264 38.487 0.150 0.000 1.022 8 N HN 0.441 nan 8.380 nan 0.000 0.433 9 Y N 0.183 120.575 120.300 0.154 0.000 2.081 9 Y HA -0.343 4.207 4.550 -0.000 0.000 0.280 9 Y C 2.455 178.467 175.900 0.187 0.000 1.163 9 Y CA 1.201 59.383 58.100 0.137 0.000 1.135 9 Y CB -0.416 38.112 38.460 0.115 0.000 0.970 9 Y HN 0.068 nan 8.280 nan 0.000 0.498 10 Y N 0.517 120.986 120.300 0.282 0.000 2.069 10 Y HA -0.381 4.169 4.550 -0.000 0.000 0.278 10 Y C 2.630 178.611 175.900 0.135 0.000 1.175 10 Y CA 2.040 60.242 58.100 0.171 0.000 1.134 10 Y CB -1.024 37.522 38.460 0.144 0.000 0.965 10 Y HN 0.179 nan 8.280 nan 0.000 0.498 11 H N -0.834 118.326 119.070 0.150 0.000 2.387 11 H HA -0.159 4.397 4.556 -0.001 0.000 0.299 11 H C 2.313 177.634 175.328 -0.013 0.000 1.099 11 H CA 1.696 57.744 56.048 0.001 0.000 1.315 11 H CB 0.048 29.865 29.762 0.092 0.000 1.380 11 H HN 0.190 nan 8.280 nan 0.000 0.513 12 R N 1.335 121.926 120.500 0.152 0.000 2.062 12 R HA -0.002 4.338 4.340 -0.001 0.000 0.229 12 R C 2.428 178.733 176.300 0.009 0.000 1.128 12 R CA 1.536 57.680 56.100 0.073 0.000 0.960 12 R CB -0.906 29.438 30.300 0.073 0.000 0.855 12 R HN 0.205 nan 8.270 nan 0.000 0.432 13 A N 0.462 123.285 122.820 0.004 0.000 1.986 13 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 13 A C 1.859 179.424 177.584 -0.032 0.000 1.171 13 A CA 1.991 54.014 52.037 -0.025 0.000 0.640 13 A CB -0.793 18.211 19.000 0.006 0.000 0.811 13 A HN 0.653 nan 8.150 nan 0.000 0.451 14 N N -1.121 117.548 118.700 -0.052 0.000 2.300 14 N HA -0.113 4.627 4.740 -0.001 0.000 0.179 14 N C 1.867 177.423 175.510 0.077 0.000 1.016 14 N CA 0.908 54.001 53.050 0.073 0.000 0.876 14 N CB -0.088 38.311 38.487 -0.147 0.000 0.979 14 N HN 0.780 nan 8.380 nan 0.000 0.432 15 E N 1.090 121.289 120.200 -0.002 0.000 2.077 15 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 15 E C 1.681 178.265 176.600 -0.026 0.000 0.989 15 E CA 0.840 57.239 56.400 -0.001 0.000 0.800 15 E CB 0.119 29.818 29.700 -0.002 0.000 0.746 15 E HN 0.098 nan 8.360 nan 0.000 0.452 16 L N 0.610 121.803 121.223 -0.051 0.000 1.994 16 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 16 L C 2.528 179.325 176.870 -0.122 0.000 1.071 16 L CA 1.234 56.021 54.840 -0.088 0.000 0.745 16 L CB -0.946 41.062 42.059 -0.086 0.000 0.892 16 L HN 0.146 nan 8.230 nan 0.000 0.431 17 V N -1.830 117.980 119.914 -0.173 0.000 2.591 17 V HA -0.176 3.944 4.120 -0.001 0.000 0.249 17 V C 1.873 177.702 176.094 -0.441 0.000 1.053 17 V CA 1.415 63.495 62.300 -0.366 0.000 1.068 17 V CB -0.337 31.141 31.823 -0.575 0.000 0.689 17 V HN 0.243 nan 8.190 nan 0.000 0.462 18 F N -0.826 119.082 119.950 -0.071 0.000 2.532 18 F HA 0.237 4.764 4.527 -0.001 0.000 0.278 18 F C 2.179 177.953 175.800 -0.044 0.000 0.975 18 F CA 0.444 58.410 58.000 -0.057 0.000 1.292 18 F CB -0.336 38.621 39.000 -0.071 0.000 1.112 18 F HN -0.212 nan 8.300 nan 0.000 0.703 19 K N 0.978 121.471 120.400 0.156 0.000 1.985 19 K HA -0.101 4.218 4.320 -0.001 0.000 0.210 19 K C 2.319 178.947 176.600 0.047 0.000 1.047 19 K CA 1.627 57.958 56.287 0.074 0.000 0.932 19 K CB -0.853 31.669 32.500 0.036 0.000 0.716 19 K HN 0.319 nan 8.250 nan 0.000 0.439 20 G N 1.886 110.690 108.800 0.006 0.000 2.476 20 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.218 20 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.218 20 G C 1.432 176.358 174.900 0.042 0.000 1.164 20 G CA 1.076 46.165 45.100 -0.017 0.000 0.768 20 G HN 0.311 nan 8.290 nan 0.000 0.560 21 L N 0.814 122.058 121.223 0.036 0.000 1.988 21 L HA 0.079 4.419 4.340 -0.001 0.000 0.207 21 L C 2.790 179.732 176.870 0.121 0.000 1.071 21 L CA 1.446 56.333 54.840 0.078 0.000 0.744 21 L CB -0.587 41.483 42.059 0.019 0.000 0.893 21 L HN 0.302 nan 8.230 nan 0.000 0.433 22 I N -0.474 120.154 120.570 0.096 0.000 2.208 22 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 22 I C 2.404 178.559 176.117 0.063 0.000 1.097 22 I CA 1.545 62.892 61.300 0.078 0.000 1.363 22 I CB -0.527 37.521 38.000 0.080 0.000 1.051 22 I HN 0.377 nan 8.210 nan 0.000 0.413 23 E N 0.377 120.624 120.200 0.078 0.000 2.072 23 E HA -0.226 4.124 4.350 -0.001 0.000 0.191 23 E C 2.113 178.764 176.600 0.085 0.000 0.985 23 E CA 1.336 57.778 56.400 0.070 0.000 0.801 23 E CB -0.196 29.549 29.700 0.074 0.000 0.750 23 E HN 0.495 nan 8.360 nan 0.000 0.452 24 F N 1.758 121.712 119.950 0.007 0.000 2.113 24 F HA -0.186 4.341 4.527 -0.001 0.000 0.297 24 F C 2.469 178.280 175.800 0.018 0.000 1.103 24 F CA 1.313 59.322 58.000 0.016 0.000 1.248 24 F CB -0.060 38.943 39.000 0.004 0.000 0.999 24 F HN -0.148 nan 8.300 nan 0.000 0.475 25 S N -0.150 115.516 115.700 -0.057 0.000 2.365 25 S HA -0.265 4.205 4.470 -0.001 0.000 0.225 25 S C 2.122 176.606 174.600 -0.193 0.000 1.039 25 S CA 1.576 59.693 58.200 -0.138 0.000 1.033 25 S CB -1.030 62.175 63.200 0.007 0.000 0.887 25 S HN 0.584 nan 8.310 nan 0.000 0.447 26 C N 1.306 120.532 119.300 -0.122 0.000 2.440 26 C HA 0.079 4.538 4.460 -0.001 0.000 0.278 26 C C 2.689 177.584 174.990 -0.160 0.000 1.295 26 C CA 0.381 59.327 59.018 -0.120 0.000 1.738 26 C CB -1.124 26.579 27.740 -0.062 0.000 1.987 26 C HN 0.524 nan 8.230 nan 0.000 0.492 27 M N 1.048 120.544 119.600 -0.173 0.000 2.132 27 M HA -0.099 4.380 4.480 -0.001 0.000 0.263 27 M C 2.213 178.370 176.300 -0.238 0.000 1.065 27 M CA 1.456 56.665 55.300 -0.152 0.000 1.122 27 M CB -1.325 31.193 32.600 -0.137 0.000 1.365 27 M HN 0.462 nan 8.290 nan 0.000 0.411 28 K N 0.389 120.518 120.400 -0.453 0.000 2.057 28 K HA -0.102 4.217 4.320 -0.001 0.000 0.207 28 K C 1.966 178.423 176.600 -0.240 0.000 1.049 28 K CA 1.571 57.602 56.287 -0.427 0.000 0.931 28 K CB -0.043 32.041 32.500 -0.694 0.000 0.714 28 K HN 0.204 nan 8.250 nan 0.000 0.440 29 A N 0.981 123.664 122.820 -0.228 0.000 1.933 29 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 29 A C 2.310 179.764 177.584 -0.216 0.000 1.175 29 A CA 1.907 53.837 52.037 -0.179 0.000 0.628 29 A CB -0.768 18.137 19.000 -0.158 0.000 0.814 29 A HN 0.508 nan 8.150 nan 0.000 0.444 30 A N -0.146 122.494 122.820 -0.301 0.000 1.898 30 A HA 0.007 4.327 4.320 -0.001 0.000 0.216 30 A C 2.007 179.329 177.584 -0.436 0.000 1.181 30 A CA 1.429 53.162 52.037 -0.506 0.000 0.620 30 A CB -0.437 18.016 19.000 -0.913 0.000 0.819 30 A HN 0.389 nan 8.150 nan 0.000 0.442 31 I N 0.399 120.825 120.570 -0.240 0.000 2.127 31 I HA -0.243 3.927 4.170 -0.001 0.000 0.241 31 I C 2.317 178.401 176.117 -0.054 0.000 1.075 31 I CA 1.805 63.070 61.300 -0.057 0.000 1.334 31 I CB -1.666 36.363 38.000 0.049 0.000 1.040 31 I HN 0.472 nan 8.210 nan 0.000 0.405 32 E N 0.137 120.299 120.200 -0.065 0.000 2.153 32 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 32 E C 1.930 178.502 176.600 -0.045 0.000 0.988 32 E CA 0.731 57.110 56.400 -0.034 0.000 0.811 32 E CB -0.043 29.637 29.700 -0.032 0.000 0.746 32 E HN 0.216 nan 8.360 nan 0.000 0.466 33 L N 0.465 121.632 121.223 -0.092 0.000 2.478 33 L HA -0.021 4.319 4.340 -0.001 0.000 0.223 33 L C 0.367 177.227 176.870 -0.017 0.000 1.140 33 L CA 1.068 55.862 54.840 -0.076 0.000 0.842 33 L CB -0.617 41.363 42.059 -0.133 0.000 0.953 33 L HN 0.103 nan 8.230 nan 0.000 0.452 34 D N -2.298 118.080 120.400 -0.036 0.000 3.090 34 D HA -0.248 4.392 4.640 -0.001 0.000 0.215 34 D C 1.654 177.976 176.300 0.036 0.000 1.140 34 D CA 0.590 54.598 54.000 0.013 0.000 0.937 34 D CB -1.090 39.761 40.800 0.086 0.000 1.108 34 D HN 0.190 nan 8.370 nan 0.000 0.420 35 L N -0.526 120.620 121.223 -0.128 0.000 1.976 35 L HA -0.291 4.048 4.340 -0.001 0.000 0.223 35 L C 2.063 178.879 176.870 -0.089 0.000 1.081 35 L CA 2.320 57.050 54.840 -0.183 0.000 0.784 35 L CB -0.451 41.312 42.059 -0.493 0.000 0.896 35 L HN 0.146 nan 8.230 nan 0.000 0.438 36 F N -0.562 119.417 119.950 0.049 0.000 2.192 36 F HA -0.258 4.269 4.527 -0.001 0.000 0.301 36 F C 2.998 178.825 175.800 0.045 0.000 1.079 36 F CA 1.489 59.523 58.000 0.057 0.000 1.303 36 F CB -1.385 37.662 39.000 0.077 0.000 1.024 36 F HN 0.104 nan 8.300 nan 0.000 0.494 37 S N -1.186 114.599 115.700 0.143 0.000 2.383 37 S HA -0.190 4.279 4.470 -0.001 0.000 0.227 37 S C 1.853 176.409 174.600 -0.073 0.000 1.026 37 S CA 1.316 59.515 58.200 -0.002 0.000 0.981 37 S CB -0.356 62.766 63.200 -0.131 0.000 0.818 37 S HN 0.513 nan 8.310 nan 0.000 0.472 38 H N 0.208 119.311 119.070 0.054 0.000 2.395 38 H HA 0.184 4.739 4.556 -0.001 0.000 0.299 38 H C 2.028 177.396 175.328 0.067 0.000 1.070 38 H CA 1.565 57.638 56.048 0.042 0.000 1.356 38 H CB -0.072 29.695 29.762 0.009 0.000 1.401 38 H HN 0.359 nan 8.280 nan 0.000 0.524 39 M N -0.164 119.558 119.600 0.203 0.000 2.492 39 M HA 0.049 4.528 4.480 -0.001 0.000 0.262 39 M C 2.433 178.832 176.300 0.165 0.000 1.090 39 M CA 0.662 56.074 55.300 0.187 0.000 1.110 39 M CB 0.210 32.938 32.600 0.214 0.000 1.407 39 M HN 0.336 nan 8.290 nan 0.000 0.470 40 A N 0.589 123.500 122.820 0.151 0.000 2.024 40 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 40 A C 2.031 179.669 177.584 0.089 0.000 1.164 40 A CA 1.432 53.539 52.037 0.116 0.000 0.643 40 A CB -0.372 18.684 19.000 0.093 0.000 0.806 40 A HN 0.374 nan 8.150 nan 0.000 0.451 41 E N -0.375 119.877 120.200 0.087 0.000 2.005 41 E HA 0.108 4.458 4.350 -0.001 0.000 0.198 41 E C 1.127 177.773 176.600 0.077 0.000 1.010 41 E CA 1.376 57.821 56.400 0.074 0.000 0.825 41 E CB -0.519 29.230 29.700 0.081 0.000 0.769 41 E HN 0.617 nan 8.360 nan 0.000 0.456 42 G N -0.108 108.747 108.800 0.092 0.000 2.355 42 G HA2 0.301 4.261 3.960 -0.001 0.000 0.296 42 G HA3 0.301 4.261 3.960 -0.001 0.000 0.296 42 G C -3.008 171.954 174.900 0.102 0.000 1.507 42 G CA -1.112 44.041 45.100 0.087 0.000 0.823 42 G HN -0.173 nan 8.290 nan 0.000 0.569 43 P HA 0.089 nan 4.420 nan 0.000 0.262 43 P C -0.470 176.896 177.300 0.111 0.000 1.151 43 P CA 0.799 63.964 63.100 0.108 0.000 0.757 43 P CB 0.260 32.002 31.700 0.070 0.000 0.754 44 K N 1.690 122.182 120.400 0.154 0.000 2.482 44 K HA 0.353 4.673 4.320 -0.001 0.000 0.257 44 K C -0.817 175.908 176.600 0.207 0.000 0.969 44 K CA -1.007 55.367 56.287 0.146 0.000 0.842 44 K CB 1.623 34.202 32.500 0.133 0.000 1.359 44 K HN 0.393 nan 8.250 nan 0.000 0.441 45 D N 0.572 121.071 120.400 0.164 0.000 2.312 45 D HA 0.067 4.707 4.640 -0.001 0.000 0.248 45 D C 1.158 177.605 176.300 0.244 0.000 1.086 45 D CA -0.669 53.454 54.000 0.205 0.000 0.948 45 D CB 0.826 41.693 40.800 0.110 0.000 1.162 45 D HN 0.427 nan 8.370 nan 0.000 0.446 46 L N 0.908 122.328 121.223 0.328 0.000 1.991 46 L HA -0.366 3.974 4.340 -0.001 0.000 0.221 46 L C 2.222 179.128 176.870 0.059 0.000 1.079 46 L CA 2.519 57.462 54.840 0.171 0.000 0.778 46 L CB -0.771 41.404 42.059 0.194 0.000 0.893 46 L HN 0.687 nan 8.230 nan 0.000 0.437 47 A N -1.126 121.732 122.820 0.064 0.000 1.927 47 A HA -0.288 4.031 4.320 -0.001 0.000 0.220 47 A C 2.170 179.758 177.584 0.008 0.000 1.185 47 A CA 2.721 54.774 52.037 0.026 0.000 0.639 47 A CB -1.104 17.915 19.000 0.031 0.000 0.820 47 A HN 0.603 nan 8.150 nan 0.000 0.451 48 T N 0.112 114.682 114.554 0.026 0.000 2.732 48 T HA -0.018 4.331 4.350 -0.001 0.000 0.261 48 T C 1.844 176.527 174.700 -0.029 0.000 1.040 48 T CA 1.336 63.443 62.100 0.011 0.000 1.145 48 T CB -0.368 68.525 68.868 0.042 0.000 0.866 48 T HN 0.375 nan 8.240 nan 0.000 0.427 49 L N 0.922 122.131 121.223 -0.023 0.000 2.042 49 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 49 L C 3.016 179.798 176.870 -0.147 0.000 1.076 49 L CA 1.312 56.099 54.840 -0.087 0.000 0.749 49 L CB -0.670 41.337 42.059 -0.087 0.000 0.893 49 L HN 0.252 nan 8.230 nan 0.000 0.432 50 A N -0.277 122.478 122.820 -0.109 0.000 2.019 50 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 50 A C 2.459 179.977 177.584 -0.109 0.000 1.164 50 A CA 1.597 53.568 52.037 -0.110 0.000 0.644 50 A CB -0.487 18.467 19.000 -0.076 0.000 0.805 50 A HN 0.423 nan 8.150 nan 0.000 0.449 51 A N -0.244 122.518 122.820 -0.096 0.000 1.930 51 A HA -0.050 4.270 4.320 -0.001 0.000 0.215 51 A C 1.738 179.240 177.584 -0.138 0.000 1.176 51 A CA 1.449 53.434 52.037 -0.087 0.000 0.632 51 A CB -0.343 18.626 19.000 -0.053 0.000 0.819 51 A HN 0.405 nan 8.150 nan 0.000 0.445 52 D N 0.037 120.304 120.400 -0.221 0.000 2.117 52 D HA -0.113 4.527 4.640 -0.001 0.000 0.197 52 D C 2.069 178.023 176.300 -0.575 0.000 0.987 52 D CA 2.113 55.847 54.000 -0.443 0.000 0.829 52 D CB -0.448 39.942 40.800 -0.683 0.000 0.961 52 D HN 0.599 nan 8.370 nan 0.000 0.460 53 T N -3.203 111.098 114.554 -0.421 0.000 3.081 53 T HA 0.312 4.662 4.350 -0.001 0.000 0.250 53 T C 1.541 176.157 174.700 -0.140 0.000 1.100 53 T CA 0.549 62.490 62.100 -0.264 0.000 1.038 53 T CB 0.352 69.094 68.868 -0.211 0.000 0.962 53 T HN 0.195 nan 8.240 nan 0.000 0.516 54 G N 1.732 110.457 108.800 -0.126 0.000 2.246 54 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.273 54 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.273 54 G C 0.099 174.956 174.900 -0.073 0.000 1.055 54 G CA 0.292 45.344 45.100 -0.079 0.000 0.851 54 G HN 1.094 nan 8.290 nan 0.000 0.500 55 S N -1.896 113.751 115.700 -0.089 0.000 2.766 55 S HA 0.824 5.294 4.470 -0.001 0.000 0.307 55 S C 0.220 174.779 174.600 -0.068 0.000 1.121 55 S CA -0.413 57.739 58.200 -0.080 0.000 0.980 55 S CB 2.212 65.352 63.200 -0.101 0.000 1.159 55 S HN 1.689 nan 8.310 nan 0.000 0.546 56 V N -1.181 118.696 119.914 -0.061 0.000 2.432 56 V HA 0.421 4.541 4.120 -0.001 0.000 0.275 56 V C -2.233 173.830 176.094 -0.053 0.000 1.043 56 V CA -1.838 60.433 62.300 -0.048 0.000 0.925 56 V CB 0.410 32.211 31.823 -0.038 0.000 0.985 56 V HN 0.606 nan 8.190 nan 0.000 0.466 57 P HA -0.116 nan 4.420 nan 0.000 0.216 57 P C -1.244 176.035 177.300 -0.035 0.000 1.167 57 P CA 2.395 65.473 63.100 -0.038 0.000 0.914 57 P CB -1.066 30.625 31.700 -0.015 0.000 0.793 58 P HA -0.092 nan 4.420 nan 0.000 0.222 58 P C 1.271 178.552 177.300 -0.031 0.000 1.147 58 P CA 1.557 64.647 63.100 -0.016 0.000 0.790 58 P CB -0.155 31.540 31.700 -0.008 0.000 0.780 59 R N -0.998 119.476 120.500 -0.045 0.000 2.112 59 R HA 0.053 4.392 4.340 -0.001 0.000 0.216 59 R C 2.381 178.631 176.300 -0.083 0.000 1.080 59 R CA 0.335 56.403 56.100 -0.054 0.000 0.996 59 R CB -0.908 29.361 30.300 -0.051 0.000 0.902 59 R HN 0.111 nan 8.270 nan 0.000 0.449 60 L N 1.853 123.014 121.223 -0.104 0.000 2.046 60 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 60 L C 2.028 178.776 176.870 -0.204 0.000 1.077 60 L CA 1.847 56.592 54.840 -0.158 0.000 0.747 60 L CB -0.518 41.439 42.059 -0.170 0.000 0.896 60 L HN 0.155 nan 8.230 nan 0.000 0.432 61 E N -1.104 119.002 120.200 -0.156 0.000 2.333 61 E HA -0.262 4.088 4.350 -0.001 0.000 0.200 61 E C 1.932 178.465 176.600 -0.112 0.000 1.010 61 E CA 1.377 57.695 56.400 -0.137 0.000 0.841 61 E CB -0.041 29.657 29.700 -0.004 0.000 0.757 61 E HN 0.612 nan 8.360 nan 0.000 0.508 62 M N -0.458 119.084 119.600 -0.097 0.000 2.276 62 M HA -0.045 4.435 4.480 -0.001 0.000 0.262 62 M C 2.272 178.517 176.300 -0.092 0.000 1.098 62 M CA 0.394 55.656 55.300 -0.063 0.000 1.167 62 M CB -0.200 32.377 32.600 -0.040 0.000 1.337 62 M HN 0.175 nan 8.290 nan 0.000 0.446 63 L N 1.081 122.228 121.223 -0.126 0.000 2.013 63 L HA -0.201 4.139 4.340 -0.001 0.000 0.212 63 L C 2.113 178.873 176.870 -0.183 0.000 1.073 63 L CA 1.874 56.631 54.840 -0.139 0.000 0.753 63 L CB -0.810 41.153 42.059 -0.161 0.000 0.890 63 L HN 0.155 nan 8.230 nan 0.000 0.432 64 L N -0.178 120.859 121.223 -0.309 0.000 1.970 64 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 64 L C 2.704 179.399 176.870 -0.292 0.000 1.071 64 L CA 1.829 56.355 54.840 -0.523 0.000 0.751 64 L CB -1.294 40.086 42.059 -1.132 0.000 0.889 64 L HN 0.391 nan 8.230 nan 0.000 0.432 65 E N -0.803 119.322 120.200 -0.124 0.000 2.118 65 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 65 E C 2.023 178.672 176.600 0.081 0.000 0.992 65 E CA 1.749 58.224 56.400 0.125 0.000 0.804 65 E CB -0.028 29.751 29.700 0.132 0.000 0.741 65 E HN 0.517 nan 8.360 nan 0.000 0.458 66 T N 1.280 115.842 114.554 0.013 0.000 2.737 66 T HA -0.127 4.223 4.350 -0.001 0.000 0.265 66 T C 1.843 176.564 174.700 0.035 0.000 1.038 66 T CA 0.635 62.746 62.100 0.019 0.000 1.144 66 T CB -0.221 68.643 68.868 -0.007 0.000 0.866 66 T HN 0.044 nan 8.240 nan 0.000 0.434 67 L N 1.232 122.465 121.223 0.015 0.000 2.129 67 L HA -0.032 4.308 4.340 -0.001 0.000 0.212 67 L C 2.530 179.468 176.870 0.112 0.000 1.087 67 L CA 1.525 56.397 54.840 0.053 0.000 0.757 67 L CB -0.707 41.370 42.059 0.029 0.000 0.896 67 L HN 0.148 nan 8.230 nan 0.000 0.434 68 R N -0.962 119.627 120.500 0.148 0.000 2.081 68 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 68 R C 2.096 178.475 176.300 0.132 0.000 1.131 68 R CA 1.548 57.771 56.100 0.205 0.000 0.960 68 R CB -0.129 30.360 30.300 0.315 0.000 0.856 68 R HN 0.533 nan 8.270 nan 0.000 0.436 69 Q N -0.584 119.276 119.800 0.100 0.000 2.369 69 Q HA -0.026 4.313 4.340 -0.001 0.000 0.206 69 Q C 1.632 177.664 176.000 0.052 0.000 0.963 69 Q CA 0.873 56.716 55.803 0.067 0.000 0.894 69 Q CB 0.213 28.981 28.738 0.050 0.000 0.965 69 Q HN 0.375 nan 8.270 nan 0.000 0.475 70 M N -0.451 119.185 119.600 0.059 0.000 2.495 70 M HA 0.136 4.616 4.480 -0.001 0.000 0.237 70 M C -0.296 176.035 176.300 0.053 0.000 1.131 70 M CA 0.218 55.546 55.300 0.047 0.000 1.032 70 M CB 0.359 32.989 32.600 0.050 0.000 1.513 70 M HN -0.028 nan 8.290 nan 0.000 0.488 71 R N 0.116 120.662 120.500 0.078 0.000 3.201 71 R HA -0.132 4.208 4.340 -0.001 0.000 0.254 71 R C 0.140 176.529 176.300 0.148 0.000 0.978 71 R CA -0.188 55.968 56.100 0.093 0.000 0.661 71 R CB -1.997 28.329 30.300 0.044 0.000 1.170 71 R HN 0.239 nan 8.270 nan 0.000 0.430 72 V N -0.094 119.927 119.914 0.178 0.000 3.212 72 V HA 0.206 4.326 4.120 -0.001 0.000 0.244 72 V C 1.042 177.268 176.094 0.220 0.000 1.151 72 V CA 1.526 63.958 62.300 0.221 0.000 1.119 72 V CB 0.188 32.112 31.823 0.169 0.000 0.838 72 V HN 0.469 nan 8.190 nan 0.000 0.470 73 I N -2.871 117.834 120.570 0.226 0.000 3.145 73 I HA 0.674 4.844 4.170 -0.001 0.000 0.313 73 I C -1.264 175.007 176.117 0.257 0.000 1.122 73 I CA -0.853 60.602 61.300 0.259 0.000 0.987 73 I CB 2.371 40.556 38.000 0.308 0.000 1.236 73 I HN -0.128 nan 8.210 nan 0.000 0.453 74 N N 2.179 121.030 118.700 0.252 0.000 2.312 74 N HA 0.568 5.308 4.740 -0.001 0.000 0.296 74 N C -1.701 173.860 175.510 0.085 0.000 1.193 74 N CA -0.532 52.612 53.050 0.157 0.000 0.773 74 N CB 2.969 41.510 38.487 0.089 0.000 1.435 74 N HN 0.635 nan 8.380 nan 0.000 0.484 75 L N 1.271 122.407 121.223 -0.144 0.000 2.345 75 L HA 0.418 4.757 4.340 -0.001 0.000 0.274 75 L C -0.983 175.683 176.870 -0.340 0.000 0.999 75 L CA -0.366 54.148 54.840 -0.543 0.000 0.849 75 L CB 0.620 42.063 42.059 -1.027 0.000 1.220 75 L HN 0.534 nan 8.230 nan 0.000 0.422 76 E N 4.703 124.741 120.200 -0.269 0.000 2.241 76 E HA 0.251 4.601 4.350 -0.001 0.000 0.263 76 E C -1.068 175.440 176.600 -0.154 0.000 0.882 76 E CA -0.715 55.587 56.400 -0.164 0.000 0.769 76 E CB 1.515 31.163 29.700 -0.085 0.000 1.185 76 E HN 0.502 nan 8.360 nan 0.000 0.415 77 D N 2.277 122.595 120.400 -0.136 0.000 2.746 77 D HA -0.188 4.451 4.640 -0.001 0.000 0.236 77 D C 0.819 177.049 176.300 -0.117 0.000 1.129 77 D CA 1.450 55.389 54.000 -0.101 0.000 0.691 77 D CB -1.203 39.559 40.800 -0.063 0.000 1.077 77 D HN 1.064 nan 8.370 nan 0.000 0.432 78 G N -0.261 108.428 108.800 -0.186 0.000 2.155 78 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.257 78 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.257 78 G C 0.172 174.959 174.900 -0.187 0.000 0.983 78 G CA 0.918 45.910 45.100 -0.179 0.000 0.676 78 G HN 0.478 nan 8.290 nan 0.000 0.528 79 K N -0.834 119.423 120.400 -0.237 0.000 2.345 79 K HA 0.483 4.803 4.320 -0.001 0.000 0.255 79 K C -0.845 175.642 176.600 -0.188 0.000 0.934 79 K CA -0.831 55.383 56.287 -0.121 0.000 0.801 79 K CB 1.486 33.971 32.500 -0.025 0.000 1.137 79 K HN 0.155 nan 8.250 nan 0.000 0.424 80 W N 1.610 122.931 121.300 0.036 0.000 2.417 80 W HA 0.323 4.983 4.660 -0.000 0.000 0.317 80 W C 0.486 177.042 176.519 0.061 0.000 1.121 80 W CA -0.183 57.190 57.345 0.047 0.000 1.208 80 W CB 1.579 31.065 29.460 0.043 0.000 1.253 80 W HN 0.566 nan 8.180 nan 0.000 0.533 81 S N 1.824 117.703 115.700 0.298 0.000 2.618 81 S HA 0.710 5.180 4.470 -0.001 0.000 0.277 81 S C -0.893 173.843 174.600 0.227 0.000 1.138 81 S CA -1.076 57.254 58.200 0.216 0.000 0.844 81 S CB 0.992 64.276 63.200 0.140 0.000 1.127 81 S HN 0.403 nan 8.310 nan 0.000 0.474 82 L N 1.698 123.040 121.223 0.198 0.000 2.476 82 L HA 0.432 4.771 4.340 -0.001 0.000 0.255 82 L C 1.235 178.203 176.870 0.163 0.000 1.218 82 L CA -0.489 54.465 54.840 0.191 0.000 0.819 82 L CB 0.640 42.795 42.059 0.160 0.000 1.119 82 L HN 1.024 nan 8.230 nan 0.000 0.485 83 T N -3.315 111.338 114.554 0.166 0.000 2.884 83 T HA 0.228 4.578 4.350 -0.001 0.000 0.277 83 T C 0.770 175.567 174.700 0.162 0.000 0.976 83 T CA -0.797 61.405 62.100 0.169 0.000 0.956 83 T CB 0.958 69.954 68.868 0.213 0.000 1.113 83 T HN 0.606 nan 8.240 nan 0.000 0.554 84 E N -0.263 120.033 120.200 0.160 0.000 2.072 84 E HA -0.041 4.309 4.350 -0.001 0.000 0.191 84 E C 1.640 178.357 176.600 0.196 0.000 0.985 84 E CA 0.792 57.277 56.400 0.142 0.000 0.801 84 E CB -0.348 29.410 29.700 0.096 0.000 0.750 84 E HN 0.624 nan 8.360 nan 0.000 0.452 85 F N 2.193 122.199 119.950 0.093 0.000 2.102 85 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 85 F C 2.252 178.167 175.800 0.191 0.000 1.105 85 F CA 1.520 59.598 58.000 0.130 0.000 1.239 85 F CB -0.449 38.619 39.000 0.113 0.000 0.991 85 F HN -0.045 nan 8.300 nan 0.000 0.474 86 A N 0.041 122.828 122.820 -0.055 0.000 1.855 86 A HA -0.222 4.098 4.320 -0.001 0.000 0.215 86 A C 1.944 179.466 177.584 -0.104 0.000 1.191 86 A CA 1.878 53.795 52.037 -0.199 0.000 0.613 86 A CB -1.484 17.453 19.000 -0.104 0.000 0.829 86 A HN 0.517 nan 8.150 nan 0.000 0.442 87 D N -2.434 117.979 120.400 0.022 0.000 2.228 87 D HA -0.228 4.411 4.640 -0.001 0.000 0.203 87 D C 1.547 177.884 176.300 0.061 0.000 0.988 87 D CA 1.695 55.733 54.000 0.062 0.000 0.864 87 D CB -0.170 40.693 40.800 0.105 0.000 0.928 87 D HN 0.570 nan 8.370 nan 0.000 0.469 88 Y N -0.869 119.381 120.300 -0.082 0.000 2.389 88 Y HA 0.155 4.705 4.550 -0.000 0.000 0.292 88 Y C 1.722 177.533 175.900 -0.148 0.000 1.117 88 Y CA 0.582 58.628 58.100 -0.090 0.000 1.195 88 Y CB 0.216 38.648 38.460 -0.048 0.000 1.076 88 Y HN -0.048 nan 8.280 nan 0.000 0.548 89 M N -1.711 117.767 119.600 -0.204 0.000 2.501 89 M HA 0.115 4.595 4.480 -0.001 0.000 0.261 89 M C 0.179 175.957 176.300 -0.870 0.000 1.129 89 M CA 0.937 55.926 55.300 -0.518 0.000 1.126 89 M CB -0.498 31.606 32.600 -0.826 0.000 1.359 89 M HN 0.244 nan 8.290 nan 0.000 0.471 90 F N -0.468 119.281 119.950 -0.334 0.000 2.772 90 F HA 0.201 4.727 4.527 -0.001 0.000 0.316 90 F C 1.326 177.043 175.800 -0.139 0.000 1.114 90 F CA -0.680 57.108 58.000 -0.353 0.000 1.191 90 F CB 0.022 38.536 39.000 -0.809 0.000 1.065 90 F HN -0.078 nan 8.300 nan 0.000 0.534 91 S N 1.599 117.350 115.700 0.086 0.000 2.634 91 S HA 0.244 4.714 4.470 -0.001 0.000 0.261 91 S C -1.298 173.428 174.600 0.210 0.000 1.271 91 S CA -0.943 57.339 58.200 0.136 0.000 0.985 91 S CB 1.046 64.282 63.200 0.061 0.000 0.968 91 S HN -0.044 nan 8.310 nan 0.000 0.568 92 P HA -0.020 nan 4.420 nan 0.000 0.214 92 P C 0.763 178.151 177.300 0.147 0.000 1.162 92 P CA 1.416 64.594 63.100 0.131 0.000 0.879 92 P CB -0.830 30.905 31.700 0.060 0.000 0.786 93 T N -1.708 112.854 114.554 0.013 0.000 2.845 93 T HA 0.420 4.770 4.350 -0.001 0.000 0.288 93 T C -2.490 171.973 174.700 -0.396 0.000 0.980 93 T CA -2.385 59.648 62.100 -0.112 0.000 1.071 93 T CB 1.012 69.823 68.868 -0.095 0.000 0.941 93 T HN 0.004 nan 8.240 nan 0.000 0.487 94 P HA 0.249 nan 4.420 nan 0.000 0.271 94 P C 0.124 177.070 177.300 -0.590 0.000 1.216 94 P CA -0.543 61.904 63.100 -1.089 0.000 0.776 94 P CB 1.004 32.215 31.700 -0.815 0.000 0.881 95 K N 1.052 121.062 120.400 -0.649 0.000 2.262 95 K HA 0.061 4.381 4.320 -0.001 0.000 0.200 95 K C 0.757 177.140 176.600 -0.361 0.000 1.049 95 K CA 0.851 56.855 56.287 -0.471 0.000 0.979 95 K CB 0.415 32.546 32.500 -0.615 0.000 0.773 95 K HN 0.581 nan 8.250 nan 0.000 0.474 96 E N 0.456 120.393 120.200 -0.439 0.000 2.283 96 E HA 0.156 4.506 4.350 -0.001 0.000 0.258 96 E C -2.309 174.161 176.600 -0.217 0.000 0.893 96 E CA -2.103 54.161 56.400 -0.228 0.000 0.798 96 E CB 1.751 31.387 29.700 -0.107 0.000 1.242 96 E HN -0.247 nan 8.360 nan 0.000 0.414 97 P HA -0.215 nan 4.420 nan 0.000 0.220 97 P C 0.275 177.523 177.300 -0.087 0.000 1.155 97 P CA 1.315 64.343 63.100 -0.120 0.000 0.880 97 P CB 0.213 31.861 31.700 -0.085 0.000 0.790 98 N N -1.221 117.423 118.700 -0.093 0.000 2.273 98 N HA 0.201 4.941 4.740 -0.001 0.000 0.231 98 N C -0.203 175.257 175.510 -0.084 0.000 1.134 98 N CA 0.028 53.031 53.050 -0.080 0.000 0.856 98 N CB 0.543 38.970 38.487 -0.101 0.000 1.068 98 N HN 0.112 nan 8.380 nan 0.000 0.510 99 L N 0.532 121.715 121.223 -0.067 0.000 2.628 99 L HA 0.299 4.639 4.340 -0.001 0.000 0.258 99 L C -1.625 175.234 176.870 -0.019 0.000 1.027 99 L CA -0.246 54.580 54.840 -0.023 0.000 0.910 99 L CB 0.855 42.910 42.059 -0.006 0.000 1.157 99 L HN 0.133 nan 8.230 nan 0.000 0.452 100 H N 2.349 121.325 119.070 -0.158 0.000 3.128 100 H HA 0.169 4.725 4.556 -0.001 0.000 0.336 100 H C -0.587 174.593 175.328 -0.246 0.000 1.026 100 H CA -0.387 55.511 56.048 -0.250 0.000 1.376 100 H CB 2.002 31.633 29.762 -0.218 0.000 1.882 100 H HN 0.590 nan 8.280 nan 0.000 0.479 101 Q N 2.060 121.523 119.800 -0.562 0.000 2.269 101 Q HA 0.004 4.344 4.340 -0.001 0.000 0.201 101 Q C 1.541 177.227 176.000 -0.523 0.000 0.946 101 Q CA 1.658 57.106 55.803 -0.591 0.000 0.877 101 Q CB 0.293 28.413 28.738 -1.029 0.000 0.963 101 Q HN 0.757 nan 8.270 nan 0.000 0.472 102 T N 1.464 115.552 114.554 -0.777 0.000 2.620 102 T HA -0.179 4.170 4.350 -0.001 0.000 0.267 102 T C -1.072 173.520 174.700 -0.181 0.000 1.044 102 T CA 1.978 63.834 62.100 -0.406 0.000 1.161 102 T CB -1.155 67.408 68.868 -0.508 0.000 0.862 102 T HN 0.319 nan 8.240 nan 0.000 0.438 103 P HA -0.020 nan 4.420 nan 0.000 0.215 103 P C 1.731 179.013 177.300 -0.031 0.000 1.153 103 P CA 0.483 63.526 63.100 -0.094 0.000 0.853 103 P CB -0.184 31.453 31.700 -0.105 0.000 0.788 104 V N -0.543 119.365 119.914 -0.010 0.000 2.667 104 V HA -0.142 3.978 4.120 -0.001 0.000 0.252 104 V C 2.126 178.316 176.094 0.161 0.000 1.065 104 V CA 1.953 64.303 62.300 0.084 0.000 1.083 104 V CB -1.296 30.593 31.823 0.110 0.000 0.692 104 V HN 0.026 nan 8.190 nan 0.000 0.468 105 A N -0.195 122.720 122.820 0.158 0.000 1.902 105 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 105 A C 2.205 179.941 177.584 0.253 0.000 1.181 105 A CA 2.039 54.240 52.037 0.273 0.000 0.623 105 A CB -0.454 18.780 19.000 0.391 0.000 0.818 105 A HN 0.581 nan 8.150 nan 0.000 0.443 106 K N -0.251 120.264 120.400 0.192 0.000 2.097 106 K HA -0.036 4.284 4.320 -0.001 0.000 0.206 106 K C 2.276 179.035 176.600 0.265 0.000 1.049 106 K CA 1.092 57.498 56.287 0.198 0.000 0.933 106 K CB -0.320 32.266 32.500 0.144 0.000 0.717 106 K HN 0.440 nan 8.250 nan 0.000 0.442 107 A N 1.202 124.174 122.820 0.253 0.000 1.902 107 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 107 A C 2.105 179.934 177.584 0.407 0.000 1.181 107 A CA 1.374 53.608 52.037 0.329 0.000 0.623 107 A CB -0.324 18.835 19.000 0.266 0.000 0.818 107 A HN 0.111 nan 8.150 nan 0.000 0.443 108 M N -0.334 119.497 119.600 0.384 0.000 2.099 108 M HA -0.076 4.404 4.480 -0.001 0.000 0.262 108 M C 2.546 179.183 176.300 0.562 0.000 1.067 108 M CA 1.534 57.113 55.300 0.466 0.000 1.124 108 M CB -1.707 31.159 32.600 0.444 0.000 1.353 108 M HN 0.468 nan 8.290 nan 0.000 0.410 109 A N -0.246 122.864 122.820 0.484 0.000 1.948 109 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 109 A C 2.184 179.979 177.584 0.352 0.000 1.177 109 A CA 1.708 53.972 52.037 0.378 0.000 0.636 109 A CB -1.106 18.011 19.000 0.195 0.000 0.815 109 A HN 0.446 nan 8.150 nan 0.000 0.449 110 F N 0.151 120.238 119.950 0.229 0.000 2.074 110 F HA -0.045 4.482 4.527 -0.001 0.000 0.293 110 F C 1.916 177.829 175.800 0.190 0.000 1.116 110 F CA 1.706 59.810 58.000 0.173 0.000 1.212 110 F CB -0.239 38.844 39.000 0.138 0.000 0.998 110 F HN 0.117 nan 8.300 nan 0.000 0.471 111 L N 0.093 121.515 121.223 0.332 0.000 2.261 111 L HA -0.204 4.135 4.340 -0.001 0.000 0.216 111 L C 2.665 179.601 176.870 0.111 0.000 1.114 111 L CA 0.842 55.780 54.840 0.163 0.000 0.777 111 L CB -1.107 41.065 42.059 0.188 0.000 0.910 111 L HN 0.289 nan 8.230 nan 0.000 0.440 112 A N 0.112 123.124 122.820 0.320 0.000 1.865 112 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 112 A C 2.008 179.672 177.584 0.134 0.000 1.191 112 A CA 2.143 54.385 52.037 0.342 0.000 0.623 112 A CB -0.501 18.787 19.000 0.479 0.000 0.826 112 A HN 0.333 nan 8.150 nan 0.000 0.444 113 D N -0.531 119.886 120.400 0.028 0.000 2.103 113 D HA -0.122 4.518 4.640 -0.001 0.000 0.199 113 D C 1.696 177.890 176.300 -0.177 0.000 0.978 113 D CA 1.345 55.291 54.000 -0.090 0.000 0.829 113 D CB -0.427 40.277 40.800 -0.161 0.000 0.981 113 D HN 0.510 nan 8.370 nan 0.000 0.464 114 D N -1.373 118.835 120.400 -0.321 0.000 2.178 114 D HA -0.135 4.505 4.640 -0.001 0.000 0.202 114 D C 1.262 177.552 176.300 -0.016 0.000 0.974 114 D CA 0.710 54.548 54.000 -0.271 0.000 0.841 114 D CB 0.299 40.829 40.800 -0.450 0.000 0.953 114 D HN 0.223 nan 8.370 nan 0.000 0.478 115 F N -1.770 118.064 119.950 -0.194 0.000 2.495 115 F HA 0.119 4.646 4.527 -0.001 0.000 0.326 115 F C 1.438 177.144 175.800 -0.158 0.000 0.815 115 F CA -0.317 57.581 58.000 -0.169 0.000 1.045 115 F CB -0.325 38.596 39.000 -0.131 0.000 0.946 115 F HN -0.260 nan 8.300 nan 0.000 0.683 116 Y N 0.422 120.750 120.300 0.048 0.000 2.165 116 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 116 Y C 2.336 178.121 175.900 -0.191 0.000 1.155 116 Y CA 1.395 59.442 58.100 -0.089 0.000 1.164 116 Y CB -0.371 38.078 38.460 -0.018 0.000 0.978 116 Y HN 0.015 nan 8.280 nan 0.000 0.513 117 M N -0.699 118.902 119.600 0.001 0.000 2.358 117 M HA -0.066 4.414 4.480 -0.001 0.000 0.264 117 M C 1.713 177.942 176.300 -0.119 0.000 1.064 117 M CA 1.178 56.450 55.300 -0.045 0.000 1.093 117 M CB -1.304 31.283 32.600 -0.022 0.000 1.401 117 M HN 0.312 nan 8.290 nan 0.000 0.440 118 G N -0.946 107.723 108.800 -0.218 0.000 3.605 118 G HA2 0.259 4.218 3.960 -0.001 0.000 0.277 118 G HA3 0.259 4.218 3.960 -0.001 0.000 0.277 118 G C 1.186 175.876 174.900 -0.349 0.000 1.093 118 G CA -0.210 44.743 45.100 -0.245 0.000 0.821 118 G HN 0.310 nan 8.290 nan 0.000 0.532 119 L N 1.899 122.902 121.223 -0.366 0.000 2.081 119 L HA -0.147 4.193 4.340 -0.001 0.000 0.212 119 L C 2.947 179.703 176.870 -0.189 0.000 1.080 119 L CA 2.647 57.278 54.840 -0.350 0.000 0.754 119 L CB -0.373 41.582 42.059 -0.173 0.000 0.893 119 L HN 0.315 nan 8.230 nan 0.000 0.433 120 S N -1.819 113.801 115.700 -0.132 0.000 2.423 120 S HA -0.217 4.253 4.470 -0.001 0.000 0.231 120 S C 1.808 176.360 174.600 -0.079 0.000 1.014 120 S CA 1.094 59.244 58.200 -0.084 0.000 0.965 120 S CB -0.516 62.645 63.200 -0.067 0.000 0.785 120 S HN 0.700 nan 8.310 nan 0.000 0.495 121 Q N 1.056 120.793 119.800 -0.105 0.000 2.083 121 Q HA 0.158 4.498 4.340 -0.001 0.000 0.198 121 Q C 2.659 178.619 176.000 -0.067 0.000 0.969 121 Q CA 1.213 56.967 55.803 -0.082 0.000 0.838 121 Q CB -0.492 28.190 28.738 -0.093 0.000 0.900 121 Q HN 0.738 nan 8.270 nan 0.000 0.436 122 A N 0.661 123.418 122.820 -0.104 0.000 1.858 122 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 122 A C 2.354 179.944 177.584 0.010 0.000 1.190 122 A CA 1.386 53.413 52.037 -0.017 0.000 0.617 122 A CB -0.904 18.096 19.000 0.001 0.000 0.827 122 A HN 0.203 nan 8.150 nan 0.000 0.443 123 V N -0.040 119.867 119.914 -0.012 0.000 2.453 123 V HA -0.252 3.868 4.120 -0.001 0.000 0.252 123 V C 2.426 178.519 176.094 -0.001 0.000 1.068 123 V CA 2.217 64.517 62.300 0.001 0.000 1.070 123 V CB -0.800 31.018 31.823 -0.010 0.000 0.664 123 V HN 0.505 nan 8.190 nan 0.000 0.461 124 R N -0.779 119.714 120.500 -0.012 0.000 2.319 124 R HA 0.172 4.511 4.340 -0.001 0.000 0.204 124 R C 1.812 178.110 176.300 -0.002 0.000 0.954 124 R CA 0.656 56.750 56.100 -0.009 0.000 1.066 124 R CB 0.020 30.309 30.300 -0.018 0.000 0.991 124 R HN 0.633 nan 8.270 nan 0.000 0.486 125 G N 0.598 109.401 108.800 0.005 0.000 2.320 125 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.242 125 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.242 125 G C 0.861 175.766 174.900 0.007 0.000 1.033 125 G CA 0.426 45.531 45.100 0.010 0.000 0.620 125 G HN 0.439 nan 8.290 nan 0.000 0.517 126 Q N 0.121 119.920 119.800 -0.002 0.000 2.297 126 Q HA 0.039 4.379 4.340 -0.001 0.000 0.208 126 Q C 1.275 177.274 176.000 -0.001 0.000 0.981 126 Q CA 1.539 57.338 55.803 -0.006 0.000 0.876 126 Q CB 0.081 28.808 28.738 -0.017 0.000 0.921 126 Q HN 0.584 nan 8.270 nan 0.000 0.446 127 K N 0.199 120.604 120.400 0.009 0.000 2.477 127 K HA 0.345 4.664 4.320 -0.001 0.000 0.255 127 K C -1.514 175.145 176.600 0.098 0.000 0.952 127 K CA -0.460 55.847 56.287 0.033 0.000 0.826 127 K CB 1.677 34.173 32.500 -0.006 0.000 1.331 127 K HN -0.037 nan 8.250 nan 0.000 0.437 128 N N 1.510 120.285 118.700 0.126 0.000 2.328 128 N HA 0.305 5.045 4.740 -0.001 0.000 0.299 128 N C -1.510 174.144 175.510 0.240 0.000 1.179 128 N CA -0.716 52.429 53.050 0.159 0.000 0.793 128 N CB 1.549 40.071 38.487 0.059 0.000 1.366 128 N HN 0.343 nan 8.380 nan 0.000 0.493 129 F N 1.914 121.878 119.950 0.023 0.000 2.427 129 F HA 0.198 4.725 4.527 0.000 0.000 0.352 129 F C 1.190 176.943 175.800 -0.078 0.000 1.100 129 F CA 0.348 58.256 58.000 -0.154 0.000 1.191 129 F CB 0.913 39.596 39.000 -0.529 0.000 1.128 129 F HN 0.467 nan 8.300 nan 0.000 0.533 130 K N 4.297 124.177 120.400 -0.868 0.000 2.312 130 K HA 0.415 4.734 4.320 -0.001 0.000 0.206 130 K C 0.593 176.586 176.600 -1.012 0.000 1.121 130 K CA 0.816 56.700 56.287 -0.673 0.000 0.923 130 K CB 0.072 32.403 32.500 -0.281 0.000 1.162 130 K HN 0.968 nan 8.250 nan 0.000 0.478 131 G N 1.692 109.899 108.800 -0.988 0.000 2.758 131 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.686 131 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.686 131 G C 0.017 174.843 174.900 -0.124 0.000 1.389 131 G CA 0.205 45.001 45.100 -0.506 0.000 0.845 131 G HN 0.412 nan 8.290 nan 0.000 0.572 132 Q N -1.080 118.677 119.800 -0.071 0.000 1.942 132 Q HA 0.099 4.439 4.340 -0.001 0.000 0.203 132 Q C 1.937 177.691 176.000 -0.409 0.000 0.987 132 Q CA 2.383 57.923 55.803 -0.438 0.000 0.844 132 Q CB -0.135 28.145 28.738 -0.763 0.000 0.911 132 Q HN 1.522 nan 8.270 nan 0.000 0.423 133 V N -0.679 118.966 119.914 -0.449 0.000 2.732 133 V HA 0.552 4.672 4.120 -0.001 0.000 0.310 133 V C -2.511 173.565 176.094 -0.029 0.000 1.053 133 V CA -2.202 59.884 62.300 -0.357 0.000 0.957 133 V CB 1.273 32.706 31.823 -0.651 0.000 1.018 133 V HN 0.187 nan 8.190 nan 0.000 0.452 134 P HA 0.271 nan 4.420 nan 0.000 0.280 134 P C -1.714 175.799 177.300 0.355 0.000 1.244 134 P CA 0.096 63.287 63.100 0.151 0.000 0.784 134 P CB 0.721 32.461 31.700 0.067 0.000 0.913 135 Y N 5.145 125.592 120.300 0.245 0.000 2.409 135 Y HA 0.486 5.035 4.550 -0.001 0.000 0.343 135 Y C -2.069 173.903 175.900 0.120 0.000 0.973 135 Y CA -2.464 55.770 58.100 0.224 0.000 1.064 135 Y CB 1.272 39.841 38.460 0.181 0.000 1.207 135 Y HN 0.325 nan 8.280 nan 0.000 0.452 136 P HA 0.265 nan 4.420 nan 0.000 0.271 136 P C -2.878 174.379 177.300 -0.072 0.000 1.216 136 P CA -1.123 61.651 63.100 -0.542 0.000 0.771 136 P CB 0.675 32.083 31.700 -0.487 0.000 0.864 137 P HA -0.016 nan 4.420 nan 0.000 0.267 137 P C 0.520 177.868 177.300 0.081 0.000 1.200 137 P CA -0.048 63.167 63.100 0.193 0.000 0.772 137 P CB 0.547 32.455 31.700 0.348 0.000 0.855 138 V N 0.538 120.492 119.914 0.068 0.000 3.090 138 V HA 0.045 4.164 4.120 -0.001 0.000 0.237 138 V C 0.927 177.042 176.094 0.035 0.000 1.209 138 V CA 0.973 63.295 62.300 0.037 0.000 1.209 138 V CB -0.243 31.595 31.823 0.024 0.000 0.971 138 V HN 0.482 nan 8.190 nan 0.000 0.477 139 T N 1.031 115.606 114.554 0.034 0.000 2.918 139 T HA 0.114 4.464 4.350 -0.001 0.000 0.302 139 T C 1.257 175.978 174.700 0.034 0.000 1.045 139 T CA 0.056 62.170 62.100 0.023 0.000 1.114 139 T CB 1.205 70.076 68.868 0.005 0.000 0.965 139 T HN 0.252 nan 8.240 nan 0.000 0.540 140 R N 1.888 122.402 120.500 0.024 0.000 2.083 140 R HA -0.149 4.190 4.340 -0.001 0.000 0.237 140 R C 2.179 178.498 176.300 0.033 0.000 1.137 140 R CA 2.028 58.144 56.100 0.028 0.000 0.951 140 R CB -0.142 30.168 30.300 0.017 0.000 0.851 140 R HN 0.829 nan 8.270 nan 0.000 0.434 141 E N -0.089 120.122 120.200 0.018 0.000 2.110 141 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 141 E C 1.243 177.858 176.600 0.024 0.000 0.988 141 E CA 1.697 58.104 56.400 0.012 0.000 0.804 141 E CB 0.038 29.730 29.700 -0.014 0.000 0.745 141 E HN 0.344 nan 8.360 nan 0.000 0.458 142 D N 0.111 120.524 120.400 0.021 0.000 2.097 142 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 142 D C 1.668 178.066 176.300 0.164 0.000 0.984 142 D CA 0.787 54.807 54.000 0.034 0.000 0.826 142 D CB -0.397 40.431 40.800 0.047 0.000 0.973 142 D HN 0.240 nan 8.370 nan 0.000 0.460 143 N N 0.538 119.341 118.700 0.171 0.000 2.084 143 N HA -0.113 4.627 4.740 -0.001 0.000 0.190 143 N C 2.032 177.646 175.510 0.173 0.000 1.030 143 N CA 0.374 53.553 53.050 0.215 0.000 0.849 143 N CB -0.148 38.415 38.487 0.128 0.000 1.012 143 N HN 0.151 nan 8.380 nan 0.000 0.423 144 L N 0.725 122.011 121.223 0.105 0.000 2.127 144 L HA -0.234 4.106 4.340 -0.001 0.000 0.211 144 L C 2.425 179.329 176.870 0.058 0.000 1.089 144 L CA 1.392 56.272 54.840 0.067 0.000 0.757 144 L CB -0.428 41.659 42.059 0.046 0.000 0.899 144 L HN 0.269 nan 8.230 nan 0.000 0.434 145 Y N -0.211 120.044 120.300 -0.075 0.000 2.145 145 Y HA -0.313 4.237 4.550 0.000 0.000 0.286 145 Y C 2.090 177.900 175.900 -0.150 0.000 1.145 145 Y CA 1.863 59.861 58.100 -0.171 0.000 1.148 145 Y CB -0.441 37.817 38.460 -0.337 0.000 0.981 145 Y HN 0.047 nan 8.280 nan 0.000 0.507 146 F N 0.856 120.770 119.950 -0.061 0.000 2.118 146 F HA -0.090 4.437 4.527 -0.001 0.000 0.293 146 F C 2.398 177.910 175.800 -0.480 0.000 1.102 146 F CA 1.541 59.374 58.000 -0.277 0.000 1.247 146 F CB -0.825 38.140 39.000 -0.057 0.000 1.017 146 F HN -0.004 nan 8.300 nan 0.000 0.475 147 E N 0.372 120.530 120.200 -0.070 0.000 2.209 147 E HA -0.250 4.100 4.350 -0.001 0.000 0.196 147 E C 2.051 178.621 176.600 -0.051 0.000 0.993 147 E CA 1.023 57.374 56.400 -0.082 0.000 0.819 147 E CB -0.514 29.201 29.700 0.026 0.000 0.745 147 E HN 0.554 nan 8.360 nan 0.000 0.477 148 E N 0.387 120.546 120.200 -0.069 0.000 2.150 148 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 148 E C 2.116 178.687 176.600 -0.049 0.000 0.985 148 E CA 0.452 56.821 56.400 -0.052 0.000 0.814 148 E CB 0.047 29.704 29.700 -0.073 0.000 0.752 148 E HN 0.253 nan 8.360 nan 0.000 0.466 149 I N -0.130 120.381 120.570 -0.099 0.000 2.277 149 I HA -0.217 3.953 4.170 -0.001 0.000 0.243 149 I C 2.134 178.354 176.117 0.171 0.000 1.094 149 I CA 0.916 62.214 61.300 -0.003 0.000 1.393 149 I CB -0.273 37.716 38.000 -0.018 0.000 1.078 149 I HN 0.185 nan 8.210 nan 0.000 0.417 150 H N 0.602 119.724 119.070 0.087 0.000 2.293 150 H HA -0.192 4.364 4.556 -0.000 0.000 0.300 150 H C 2.340 177.700 175.328 0.054 0.000 1.082 150 H CA 1.362 57.463 56.048 0.088 0.000 1.308 150 H CB -0.197 29.622 29.762 0.094 0.000 1.375 150 H HN 0.292 nan 8.280 nan 0.000 0.495 151 R N 0.980 121.580 120.500 0.167 0.000 2.152 151 R HA -0.061 4.278 4.340 -0.001 0.000 0.232 151 R C 1.685 178.016 176.300 0.052 0.000 1.117 151 R CA 1.592 57.740 56.100 0.080 0.000 0.981 151 R CB -0.255 30.073 30.300 0.046 0.000 0.870 151 R HN 0.043 nan 8.270 nan 0.000 0.451 152 S N 1.396 117.135 115.700 0.065 0.000 2.555 152 S HA -0.024 4.446 4.470 -0.001 0.000 0.230 152 S C 0.406 175.037 174.600 0.050 0.000 0.978 152 S CA 0.818 59.048 58.200 0.050 0.000 0.934 152 S CB -0.099 63.128 63.200 0.045 0.000 0.766 152 S HN 0.655 nan 8.310 nan 0.000 0.533 153 N N -0.186 118.559 118.700 0.075 0.000 2.588 153 N HA 0.321 5.061 4.740 -0.001 0.000 0.298 153 N C -0.163 175.399 175.510 0.087 0.000 1.718 153 N CA -0.059 53.048 53.050 0.096 0.000 0.888 153 N CB 0.155 38.727 38.487 0.142 0.000 1.389 153 N HN 0.075 nan 8.380 nan 0.000 0.491 154 A N 0.125 122.954 122.820 0.015 0.000 2.390 154 A HA 0.115 4.434 4.320 -0.001 0.000 0.232 154 A C 1.909 179.415 177.584 -0.131 0.000 1.233 154 A CA -0.043 51.976 52.037 -0.030 0.000 0.907 154 A CB -0.014 18.975 19.000 -0.018 0.000 0.967 154 A HN 0.313 nan 8.150 nan 0.000 0.512 155 K N -0.001 120.270 120.400 -0.215 0.000 2.034 155 K HA -0.218 4.101 4.320 -0.001 0.000 0.214 155 K C 1.299 177.576 176.600 -0.537 0.000 1.051 155 K CA 2.262 58.299 56.287 -0.418 0.000 0.931 155 K CB -0.385 31.755 32.500 -0.600 0.000 0.715 155 K HN 0.440 nan 8.250 nan 0.000 0.446 156 F N 0.498 120.386 119.950 -0.103 0.000 2.259 156 F HA -0.052 4.474 4.527 -0.001 0.000 0.298 156 F C 2.495 178.138 175.800 -0.262 0.000 1.088 156 F CA 0.720 58.629 58.000 -0.152 0.000 1.358 156 F CB -0.294 38.770 39.000 0.106 0.000 1.040 156 F HN 0.170 nan 8.300 nan 0.000 0.505 157 A N 0.603 123.204 122.820 -0.365 0.000 1.898 157 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 157 A C 2.192 179.660 177.584 -0.194 0.000 1.181 157 A CA 1.374 53.130 52.037 -0.469 0.000 0.620 157 A CB -1.006 17.735 19.000 -0.431 0.000 0.819 157 A HN 0.365 nan 8.150 nan 0.000 0.442 158 I N -0.898 119.568 120.570 -0.174 0.000 2.163 158 I HA -0.315 3.854 4.170 -0.001 0.000 0.243 158 I C 2.799 178.842 176.117 -0.123 0.000 1.085 158 I CA 1.784 63.005 61.300 -0.133 0.000 1.347 158 I CB -0.274 37.638 38.000 -0.147 0.000 1.044 158 I HN 0.334 nan 8.210 nan 0.000 0.408 159 Q N 0.520 120.223 119.800 -0.162 0.000 2.061 159 Q HA -0.243 4.097 4.340 -0.001 0.000 0.204 159 Q C 2.056 178.078 176.000 0.036 0.000 0.984 159 Q CA 1.857 57.572 55.803 -0.146 0.000 0.846 159 Q CB -0.462 28.066 28.738 -0.351 0.000 0.902 159 Q HN 0.400 nan 8.270 nan 0.000 0.421 160 L N -0.599 120.708 121.223 0.141 0.000 2.141 160 L HA -0.047 4.293 4.340 -0.001 0.000 0.209 160 L C 1.778 178.707 176.870 0.098 0.000 1.094 160 L CA 1.372 56.349 54.840 0.227 0.000 0.763 160 L CB -0.324 41.890 42.059 0.258 0.000 0.908 160 L HN 0.290 nan 8.230 nan 0.000 0.437 161 L N -1.376 119.868 121.223 0.035 0.000 2.005 161 L HA -0.207 4.132 4.340 -0.001 0.000 0.207 161 L C 2.429 179.347 176.870 0.080 0.000 1.072 161 L CA 1.300 56.160 54.840 0.033 0.000 0.744 161 L CB -0.583 41.475 42.059 -0.001 0.000 0.895 161 L HN 0.217 nan 8.230 nan 0.000 0.433 162 L N -0.530 120.704 121.223 0.019 0.000 2.129 162 L HA -0.254 4.085 4.340 -0.001 0.000 0.212 162 L C 2.352 179.222 176.870 -0.000 0.000 1.087 162 L CA 1.385 56.193 54.840 -0.053 0.000 0.757 162 L CB -0.539 41.323 42.059 -0.328 0.000 0.896 162 L HN 0.362 nan 8.230 nan 0.000 0.434 163 E N -0.840 119.386 120.200 0.043 0.000 2.140 163 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 163 E C 1.676 178.325 176.600 0.083 0.000 0.973 163 E CA 0.546 56.987 56.400 0.069 0.000 0.829 163 E CB 0.318 30.087 29.700 0.114 0.000 0.781 163 E HN 0.381 nan 8.360 nan 0.000 0.466 164 E N -0.165 120.087 120.200 0.088 0.000 2.485 164 E HA 0.186 4.535 4.350 -0.001 0.000 0.213 164 E C 0.141 176.785 176.600 0.074 0.000 0.923 164 E CA -0.016 56.426 56.400 0.071 0.000 1.054 164 E CB 0.696 30.424 29.700 0.047 0.000 1.077 164 E HN 0.047 nan 8.360 nan 0.000 0.509 165 A N 2.000 124.876 122.820 0.093 0.000 2.567 165 A HA 0.040 4.360 4.320 -0.001 0.000 0.240 165 A C 0.092 177.717 177.584 0.067 0.000 1.053 165 A CA 0.494 52.557 52.037 0.043 0.000 0.755 165 A CB -0.066 18.938 19.000 0.007 0.000 0.978 165 A HN -0.065 nan 8.150 nan 0.000 0.507 166 K N 2.664 123.053 120.400 -0.017 0.000 2.404 166 K HA 0.486 4.806 4.320 -0.001 0.000 0.257 166 K C -0.583 175.959 176.600 -0.096 0.000 1.026 166 K CA -0.010 56.276 56.287 -0.001 0.000 0.951 166 K CB 0.814 33.316 32.500 0.003 0.000 1.203 166 K HN 0.650 nan 8.250 nan 0.000 0.446 167 L N 2.156 123.291 121.223 -0.147 0.000 3.333 167 L HA 0.088 4.428 4.340 -0.001 0.000 0.299 167 L C -0.083 176.742 176.870 -0.075 0.000 1.256 167 L CA -0.479 54.212 54.840 -0.248 0.000 1.037 167 L CB 0.277 41.944 42.059 -0.653 0.000 1.423 167 L HN 0.596 nan 8.230 nan 0.000 0.605 168 D N 0.990 121.419 120.400 0.049 0.000 2.493 168 D HA 0.038 4.677 4.640 -0.001 0.000 0.240 168 D C 1.158 177.475 176.300 0.029 0.000 1.142 168 D CA 0.904 54.954 54.000 0.082 0.000 0.872 168 D CB 1.372 42.220 40.800 0.080 0.000 1.173 168 D HN 0.255 nan 8.370 nan 0.000 0.467 169 G N 1.482 110.300 108.800 0.031 0.000 2.184 169 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.264 169 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.264 169 G C 0.230 175.124 174.900 -0.010 0.000 0.975 169 G CA 0.238 45.344 45.100 0.010 0.000 0.642 169 G HN 0.600 nan 8.290 nan 0.000 0.536 170 V N 0.913 120.810 119.914 -0.028 0.000 2.406 170 V HA 0.559 4.679 4.120 -0.001 0.000 0.272 170 V C 1.131 177.199 176.094 -0.042 0.000 1.043 170 V CA 0.667 62.934 62.300 -0.056 0.000 0.915 170 V CB 1.525 33.280 31.823 -0.113 0.000 0.988 170 V HN 0.440 nan 8.190 nan 0.000 0.466 171 K N 4.786 125.165 120.400 -0.034 0.000 2.286 171 K HA 0.260 4.580 4.320 -0.001 0.000 0.203 171 K C 0.483 177.064 176.600 -0.032 0.000 1.078 171 K CA 0.994 57.268 56.287 -0.022 0.000 0.957 171 K CB 0.428 32.921 32.500 -0.013 0.000 1.018 171 K HN 0.458 nan 8.250 nan 0.000 0.484 172 K N 1.245 121.621 120.400 -0.039 0.000 2.425 172 K HA 0.267 4.587 4.320 -0.001 0.000 0.259 172 K C -1.064 175.500 176.600 -0.062 0.000 0.978 172 K CA -0.455 55.805 56.287 -0.044 0.000 0.883 172 K CB 1.647 34.127 32.500 -0.034 0.000 1.110 172 K HN 0.191 nan 8.250 nan 0.000 0.436 173 M N 4.195 123.749 119.600 -0.077 0.000 2.472 173 M HA 0.455 4.935 4.480 -0.001 0.000 0.331 173 M C -1.220 175.012 176.300 -0.114 0.000 1.170 173 M CA -0.731 54.508 55.300 -0.103 0.000 1.009 173 M CB 1.056 33.582 32.600 -0.124 0.000 1.672 173 M HN 0.546 nan 8.290 nan 0.000 0.453 174 I N 3.273 123.755 120.570 -0.146 0.000 2.355 174 I HA 0.223 4.393 4.170 -0.001 0.000 0.288 174 I C -0.863 175.094 176.117 -0.267 0.000 0.999 174 I CA -0.524 60.661 61.300 -0.191 0.000 1.163 174 I CB 1.444 39.325 38.000 -0.198 0.000 1.316 174 I HN 0.567 nan 8.210 nan 0.000 0.454 175 D N 7.259 127.510 120.400 -0.248 0.000 2.467 175 D HA 0.170 4.809 4.640 -0.001 0.000 0.220 175 D C -0.462 175.639 176.300 -0.332 0.000 1.103 175 D CA -0.350 53.492 54.000 -0.264 0.000 0.886 175 D CB 1.158 41.857 40.800 -0.169 0.000 1.025 175 D HN 0.085 nan 8.370 nan 0.000 0.514 176 V N 3.754 123.363 119.914 -0.509 0.000 2.403 176 V HA 0.357 4.477 4.120 -0.001 0.000 0.265 176 V C 1.551 177.454 176.094 -0.319 0.000 1.034 176 V CA 0.365 62.318 62.300 -0.577 0.000 1.036 176 V CB 0.395 31.619 31.823 -0.999 0.000 1.032 176 V HN 0.849 nan 8.190 nan 0.000 0.478 177 G N 4.351 113.007 108.800 -0.240 0.000 2.256 177 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.272 177 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.272 177 G C 0.880 175.734 174.900 -0.076 0.000 1.076 177 G CA 0.152 45.178 45.100 -0.124 0.000 0.882 177 G HN 1.259 nan 8.290 nan 0.000 0.497 178 G N -0.420 108.321 108.800 -0.098 0.000 2.535 178 G HA2 0.439 4.399 3.960 -0.001 0.000 0.218 178 G HA3 0.439 4.399 3.960 -0.001 0.000 0.218 178 G C 1.738 176.636 174.900 -0.003 0.000 1.122 178 G CA 1.546 46.607 45.100 -0.065 0.000 0.769 178 G HN 2.278 nan 8.290 nan 0.000 0.549 179 G N -0.151 108.674 108.800 0.040 0.000 2.598 179 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.244 179 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.244 179 G C 0.912 175.844 174.900 0.054 0.000 1.302 179 G CA 0.004 45.163 45.100 0.098 0.000 0.903 179 G HN 0.607 nan 8.290 nan 0.000 0.575 180 I N 1.642 122.247 120.570 0.059 0.000 3.001 180 I HA 0.288 4.457 4.170 -0.001 0.000 0.268 180 I C 2.011 178.138 176.117 0.015 0.000 1.267 180 I CA 1.918 63.238 61.300 0.033 0.000 1.472 180 I CB -0.450 37.569 38.000 0.032 0.000 1.089 180 I HN 2.172 nan 8.210 nan 0.000 0.468 181 G N 0.447 109.254 108.800 0.011 0.000 2.144 181 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 181 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 181 G C 0.464 175.363 174.900 -0.003 0.000 0.988 181 G CA 0.381 45.479 45.100 -0.004 0.000 0.659 181 G HN 0.359 nan 8.290 nan 0.000 0.522 182 D N 0.070 120.471 120.400 0.002 0.000 2.178 182 D HA 0.030 4.670 4.640 -0.001 0.000 0.202 182 D C 2.490 178.783 176.300 -0.012 0.000 0.974 182 D CA 1.028 55.024 54.000 -0.006 0.000 0.841 182 D CB -0.013 40.783 40.800 -0.007 0.000 0.953 182 D HN 0.478 nan 8.370 nan 0.000 0.478 183 I N 0.394 120.955 120.570 -0.015 0.000 2.133 183 I HA -0.184 3.985 4.170 -0.001 0.000 0.238 183 I C 2.399 178.506 176.117 -0.015 0.000 1.074 183 I CA 1.057 62.342 61.300 -0.025 0.000 1.342 183 I CB -0.677 37.302 38.000 -0.034 0.000 1.053 183 I HN -0.164 nan 8.210 nan 0.000 0.404 184 S N 0.492 116.179 115.700 -0.020 0.000 2.400 184 S HA -0.181 4.289 4.470 -0.001 0.000 0.232 184 S C 2.220 176.828 174.600 0.013 0.000 1.025 184 S CA 1.256 59.446 58.200 -0.016 0.000 0.993 184 S CB -0.576 62.603 63.200 -0.035 0.000 0.808 184 S HN 0.527 nan 8.310 nan 0.000 0.478 185 A N 1.468 124.294 122.820 0.010 0.000 1.898 185 A HA 0.132 4.452 4.320 -0.001 0.000 0.216 185 A C 2.354 179.966 177.584 0.047 0.000 1.181 185 A CA 1.619 53.669 52.037 0.021 0.000 0.620 185 A CB -1.027 17.978 19.000 0.009 0.000 0.819 185 A HN 0.517 nan 8.150 nan 0.000 0.442 186 A N -0.492 122.353 122.820 0.041 0.000 1.933 186 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 186 A C 2.235 179.907 177.584 0.146 0.000 1.175 186 A CA 1.762 53.841 52.037 0.069 0.000 0.628 186 A CB -0.544 18.462 19.000 0.010 0.000 0.814 186 A HN 0.552 nan 8.150 nan 0.000 0.444 187 M N -0.956 118.723 119.600 0.132 0.000 2.132 187 M HA -0.091 4.388 4.480 -0.001 0.000 0.263 187 M C 1.769 178.256 176.300 0.311 0.000 1.065 187 M CA 0.947 56.401 55.300 0.257 0.000 1.122 187 M CB -0.439 32.261 32.600 0.166 0.000 1.365 187 M HN 0.260 nan 8.290 nan 0.000 0.411 188 L N 0.625 121.951 121.223 0.171 0.000 2.189 188 L HA -0.206 4.133 4.340 -0.001 0.000 0.214 188 L C 2.217 179.150 176.870 0.104 0.000 1.097 188 L CA 1.843 56.762 54.840 0.132 0.000 0.764 188 L CB -1.215 40.882 42.059 0.064 0.000 0.900 188 L HN 0.173 nan 8.230 nan 0.000 0.436 189 K N -1.459 119.000 120.400 0.099 0.000 2.155 189 K HA -0.014 4.306 4.320 -0.001 0.000 0.203 189 K C 1.871 178.363 176.600 -0.179 0.000 1.052 189 K CA 0.941 57.216 56.287 -0.021 0.000 0.948 189 K CB -0.206 32.288 32.500 -0.010 0.000 0.728 189 K HN 0.437 nan 8.250 nan 0.000 0.448 190 H N -1.896 117.116 119.070 -0.097 0.000 2.551 190 H HA 0.180 4.736 4.556 -0.001 0.000 0.271 190 H C -0.517 174.375 175.328 -0.726 0.000 0.984 190 H CA 0.229 56.059 56.048 -0.363 0.000 1.164 190 H CB 0.372 29.884 29.762 -0.416 0.000 1.437 190 H HN 0.014 nan 8.280 nan 0.000 0.550 191 F N 0.280 120.266 119.950 0.059 0.000 2.769 191 F HA 0.276 4.803 4.527 -0.001 0.000 0.358 191 F C -1.948 173.853 175.800 0.001 0.000 1.285 191 F CA -1.916 56.101 58.000 0.027 0.000 1.199 191 F CB 1.591 40.607 39.000 0.027 0.000 1.558 191 F HN -0.141 nan 8.300 nan 0.000 0.583 192 P HA -0.218 nan 4.420 nan 0.000 0.219 192 P C 0.812 178.146 177.300 0.056 0.000 1.145 192 P CA 1.668 64.790 63.100 0.037 0.000 0.813 192 P CB 0.247 31.944 31.700 -0.004 0.000 0.771 193 E N -2.036 118.216 120.200 0.087 0.000 2.481 193 E HA 0.072 4.422 4.350 -0.001 0.000 0.198 193 E C 0.429 177.060 176.600 0.051 0.000 1.027 193 E CA -0.458 55.977 56.400 0.058 0.000 0.900 193 E CB 0.023 29.753 29.700 0.050 0.000 0.993 193 E HN 0.139 nan 8.360 nan 0.000 0.482 194 L N 1.734 123.004 121.223 0.079 0.000 2.436 194 L HA 0.172 4.512 4.340 -0.001 0.000 0.265 194 L C -0.323 176.556 176.870 0.016 0.000 1.168 194 L CA 0.611 55.470 54.840 0.033 0.000 0.815 194 L CB 0.882 42.961 42.059 0.033 0.000 1.109 194 L HN -0.148 nan 8.230 nan 0.000 0.462 195 D N 2.147 122.539 120.400 -0.013 0.000 2.855 195 D HA 0.211 4.851 4.640 -0.001 0.000 0.241 195 D C -1.746 174.532 176.300 -0.036 0.000 1.277 195 D CA -0.208 53.781 54.000 -0.017 0.000 0.918 195 D CB 1.817 42.607 40.800 -0.017 0.000 1.462 195 D HN 0.488 nan 8.370 nan 0.000 0.559 196 S N 2.184 117.863 115.700 -0.036 0.000 2.454 196 S HA 0.564 5.033 4.470 -0.001 0.000 0.306 196 S C -0.764 173.802 174.600 -0.056 0.000 1.100 196 S CA -0.280 57.886 58.200 -0.056 0.000 1.087 196 S CB 1.333 64.499 63.200 -0.057 0.000 1.019 196 S HN 0.387 nan 8.310 nan 0.000 0.480 197 T N 5.415 119.924 114.554 -0.074 0.000 2.809 197 T HA 0.443 4.793 4.350 -0.001 0.000 0.296 197 T C -0.228 174.410 174.700 -0.102 0.000 1.015 197 T CA -0.301 61.754 62.100 -0.074 0.000 0.954 197 T CB 0.124 68.950 68.868 -0.069 0.000 0.950 197 T HN 0.547 nan 8.240 nan 0.000 0.450 198 I N 4.549 125.065 120.570 -0.089 0.000 2.337 198 I HA 0.258 4.428 4.170 -0.001 0.000 0.291 198 I C 0.219 176.266 176.117 -0.116 0.000 1.046 198 I CA -0.595 60.641 61.300 -0.107 0.000 1.324 198 I CB 0.632 38.589 38.000 -0.073 0.000 1.409 198 I HN 0.329 nan 8.210 nan 0.000 0.494 199 L N 6.755 127.875 121.223 -0.172 0.000 2.331 199 L HA 0.401 4.741 4.340 -0.001 0.000 0.278 199 L C -0.127 176.664 176.870 -0.132 0.000 1.106 199 L CA 0.090 54.827 54.840 -0.171 0.000 0.824 199 L CB 0.613 42.501 42.059 -0.284 0.000 1.142 199 L HN 0.762 nan 8.230 nan 0.000 0.443 200 N N 1.407 120.056 118.700 -0.085 0.000 3.227 200 N HA 0.399 5.139 4.740 -0.001 0.000 0.241 200 N C -1.179 174.312 175.510 -0.033 0.000 1.480 200 N CA -0.890 52.128 53.050 -0.054 0.000 0.886 200 N CB 1.309 39.779 38.487 -0.029 0.000 1.406 200 N HN 0.353 nan 8.380 nan 0.000 0.514 201 L N 1.611 122.823 121.223 -0.020 0.000 2.483 201 L HA 0.162 4.502 4.340 -0.001 0.000 0.275 201 L C -1.480 175.388 176.870 -0.002 0.000 1.220 201 L CA -1.009 53.823 54.840 -0.013 0.000 0.833 201 L CB 0.163 42.213 42.059 -0.015 0.000 1.102 201 L HN 0.604 nan 8.230 nan 0.000 0.490 202 P HA -0.168 nan 4.420 nan 0.000 0.215 202 P C 1.311 178.617 177.300 0.010 0.000 1.157 202 P CA 1.473 64.576 63.100 0.004 0.000 0.874 202 P CB 0.093 31.796 31.700 0.006 0.000 0.790 203 G N -1.213 107.597 108.800 0.017 0.000 2.708 203 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.210 203 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.210 203 G C 1.251 176.170 174.900 0.032 0.000 1.141 203 G CA 0.720 45.836 45.100 0.026 0.000 0.788 203 G HN 0.377 nan 8.290 nan 0.000 0.531 204 A N 0.162 122.998 122.820 0.027 0.000 2.192 204 A HA 0.357 4.677 4.320 -0.001 0.000 0.208 204 A C 2.104 179.698 177.584 0.016 0.000 1.220 204 A CA 0.001 52.056 52.037 0.030 0.000 0.900 204 A CB 0.128 19.151 19.000 0.037 0.000 0.937 204 A HN 0.178 nan 8.150 nan 0.000 0.487 205 I N 1.527 122.101 120.570 0.007 0.000 2.145 205 I HA -0.277 3.893 4.170 -0.001 0.000 0.244 205 I C 1.564 177.682 176.117 0.002 0.000 1.075 205 I CA 1.848 63.148 61.300 -0.000 0.000 1.332 205 I CB -1.442 36.556 38.000 -0.003 0.000 1.033 205 I HN 0.266 nan 8.210 nan 0.000 0.410 206 D N 0.805 121.208 120.400 0.005 0.000 2.144 206 D HA -0.109 4.531 4.640 -0.001 0.000 0.199 206 D C 2.465 178.768 176.300 0.006 0.000 0.984 206 D CA 0.846 54.848 54.000 0.004 0.000 0.834 206 D CB -0.296 40.507 40.800 0.006 0.000 0.955 206 D HN 0.324 nan 8.370 nan 0.000 0.465 207 L N 0.178 121.407 121.223 0.011 0.000 2.083 207 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 207 L C 2.458 179.333 176.870 0.009 0.000 1.083 207 L CA 0.521 55.369 54.840 0.013 0.000 0.752 207 L CB -0.296 41.776 42.059 0.022 0.000 0.899 207 L HN -0.046 nan 8.230 nan 0.000 0.433 208 V N 0.070 119.988 119.914 0.006 0.000 2.307 208 V HA -0.223 3.897 4.120 -0.001 0.000 0.245 208 V C 2.181 178.273 176.094 -0.003 0.000 1.045 208 V CA 1.671 63.971 62.300 0.001 0.000 1.024 208 V CB -0.536 31.284 31.823 -0.006 0.000 0.651 208 V HN 0.494 nan 8.190 nan 0.000 0.449 209 N N 0.084 118.782 118.700 -0.004 0.000 2.244 209 N HA -0.141 4.598 4.740 -0.001 0.000 0.183 209 N C 1.786 177.294 175.510 -0.004 0.000 1.016 209 N CA 1.151 54.198 53.050 -0.005 0.000 0.866 209 N CB -0.161 38.323 38.487 -0.005 0.000 0.980 209 N HN 0.599 nan 8.380 nan 0.000 0.430 210 E N 0.427 120.626 120.200 -0.002 0.000 2.204 210 E HA -0.103 4.247 4.350 -0.001 0.000 0.194 210 E C 1.459 178.057 176.600 -0.003 0.000 0.989 210 E CA 0.539 56.938 56.400 -0.002 0.000 0.824 210 E CB -0.001 29.698 29.700 -0.000 0.000 0.756 210 E HN 0.282 nan 8.360 nan 0.000 0.477 211 N N 0.798 119.496 118.700 -0.002 0.000 2.171 211 N HA -0.091 4.649 4.740 -0.001 0.000 0.184 211 N C 1.667 177.174 175.510 -0.005 0.000 1.021 211 N CA 1.367 54.416 53.050 -0.003 0.000 0.854 211 N CB -0.116 38.370 38.487 -0.001 0.000 0.994 211 N HN 0.111 nan 8.380 nan 0.000 0.426 212 A N 0.440 123.257 122.820 -0.005 0.000 1.908 212 A HA -0.043 4.276 4.320 -0.001 0.000 0.218 212 A C 2.332 179.912 177.584 -0.006 0.000 1.181 212 A CA 2.074 54.108 52.037 -0.006 0.000 0.627 212 A CB -1.272 17.724 19.000 -0.007 0.000 0.818 212 A HN 0.449 nan 8.150 nan 0.000 0.445 213 A N -0.326 122.490 122.820 -0.006 0.000 1.873 213 A HA -0.161 4.158 4.320 -0.001 0.000 0.215 213 A C 1.905 179.485 177.584 -0.007 0.000 1.186 213 A CA 1.678 53.711 52.037 -0.006 0.000 0.616 213 A CB -0.572 18.425 19.000 -0.006 0.000 0.823 213 A HN 0.621 nan 8.150 nan 0.000 0.442 214 E N -0.118 120.077 120.200 -0.007 0.000 2.085 214 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 214 E C 1.370 177.964 176.600 -0.010 0.000 0.994 214 E CA 1.433 57.828 56.400 -0.009 0.000 0.801 214 E CB -0.127 29.567 29.700 -0.010 0.000 0.743 214 E HN 0.553 nan 8.360 nan 0.000 0.453 215 K N -0.319 120.076 120.400 -0.009 0.000 2.504 215 K HA 0.113 4.433 4.320 -0.001 0.000 0.199 215 K C 0.616 177.211 176.600 -0.008 0.000 1.028 215 K CA 0.363 56.645 56.287 -0.008 0.000 1.164 215 K CB 0.602 33.098 32.500 -0.005 0.000 0.877 215 K HN 0.213 nan 8.250 nan 0.000 0.508 216 G N 1.640 110.435 108.800 -0.008 0.000 2.258 216 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.274 216 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.274 216 G C 0.446 175.342 174.900 -0.007 0.000 1.021 216 G CA 0.624 45.719 45.100 -0.008 0.000 0.798 216 G HN 0.376 nan 8.290 nan 0.000 0.507 217 V N -4.407 115.504 119.914 -0.005 0.000 2.991 217 V HA 0.774 4.893 4.120 -0.001 0.000 0.355 217 V C 1.772 177.863 176.094 -0.004 0.000 1.384 217 V CA 0.691 62.989 62.300 -0.003 0.000 1.171 217 V CB 0.012 31.836 31.823 0.002 0.000 1.190 217 V HN 1.137 nan 8.190 nan 0.000 0.540 218 A N 0.676 123.492 122.820 -0.006 0.000 1.978 218 A HA -0.192 4.128 4.320 -0.001 0.000 0.220 218 A C 1.621 179.201 177.584 -0.007 0.000 1.170 218 A CA 2.413 54.446 52.037 -0.007 0.000 0.636 218 A CB -0.542 18.454 19.000 -0.007 0.000 0.810 218 A HN 0.602 nan 8.150 nan 0.000 0.448 219 D N -1.518 118.878 120.400 -0.006 0.000 2.347 219 D HA 0.038 4.677 4.640 -0.001 0.000 0.215 219 D C 1.936 178.233 176.300 -0.006 0.000 0.976 219 D CA 0.730 54.726 54.000 -0.006 0.000 0.884 219 D CB 0.070 40.866 40.800 -0.005 0.000 0.915 219 D HN 0.471 nan 8.370 nan 0.000 0.526 220 R N -1.215 119.282 120.500 -0.005 0.000 2.453 220 R HA 0.349 4.688 4.340 -0.001 0.000 0.233 220 R C 0.173 176.467 176.300 -0.009 0.000 0.895 220 R CA -0.110 55.987 56.100 -0.005 0.000 1.028 220 R CB 0.906 31.207 30.300 0.003 0.000 1.255 220 R HN 0.114 nan 8.270 nan 0.000 0.571 221 M N 1.676 121.270 119.600 -0.010 0.000 2.393 221 M HA 0.427 4.907 4.480 -0.001 0.000 0.316 221 M C -1.414 174.875 176.300 -0.017 0.000 1.087 221 M CA -0.645 54.645 55.300 -0.016 0.000 0.937 221 M CB 1.728 34.321 32.600 -0.012 0.000 1.668 221 M HN -0.047 nan 8.290 nan 0.000 0.438 222 R N 2.528 123.014 120.500 -0.024 0.000 2.692 222 R HA 0.760 5.100 4.340 -0.001 0.000 0.269 222 R C -1.220 175.062 176.300 -0.030 0.000 1.030 222 R CA -1.055 55.031 56.100 -0.023 0.000 0.882 222 R CB 1.026 31.314 30.300 -0.020 0.000 1.250 222 R HN 0.748 nan 8.270 nan 0.000 0.465 223 G N 0.841 109.626 108.800 -0.025 0.000 2.488 223 G HA2 0.687 4.647 3.960 -0.001 0.000 0.318 223 G HA3 0.687 4.647 3.960 -0.001 0.000 0.318 223 G C -1.084 173.798 174.900 -0.031 0.000 1.188 223 G CA -0.992 44.090 45.100 -0.030 0.000 0.944 223 G HN 0.637 nan 8.290 nan 0.000 0.495 224 I N -0.420 120.128 120.570 -0.037 0.000 2.710 224 I HA 0.544 4.713 4.170 -0.001 0.000 0.290 224 I C -0.384 175.713 176.117 -0.033 0.000 1.318 224 I CA -0.926 60.355 61.300 -0.032 0.000 1.045 224 I CB 1.869 39.846 38.000 -0.038 0.000 1.307 224 I HN 0.696 nan 8.210 nan 0.000 0.424 225 A N 7.168 129.977 122.820 -0.019 0.000 2.302 225 A HA 0.720 5.040 4.320 -0.001 0.000 0.295 225 A C -1.098 176.481 177.584 -0.009 0.000 1.235 225 A CA -0.172 51.857 52.037 -0.014 0.000 0.876 225 A CB 0.425 19.423 19.000 -0.005 0.000 1.133 225 A HN 0.500 nan 8.150 nan 0.000 0.533 226 V N 2.812 122.718 119.914 -0.014 0.000 2.891 226 V HA 0.169 4.289 4.120 -0.001 0.000 0.304 226 V C -0.956 175.143 176.094 0.009 0.000 1.171 226 V CA -0.775 61.529 62.300 0.007 0.000 0.943 226 V CB 2.322 34.145 31.823 -0.000 0.000 1.037 226 V HN 0.990 nan 8.190 nan 0.000 0.427 227 D N 2.821 123.251 120.400 0.050 0.000 2.339 227 D HA 0.294 4.933 4.640 -0.001 0.000 0.256 227 D C 1.451 177.804 176.300 0.088 0.000 1.214 227 D CA -0.163 53.877 54.000 0.067 0.000 0.877 227 D CB 0.950 41.814 40.800 0.107 0.000 1.111 227 D HN 0.579 nan 8.370 nan 0.000 0.478 228 I N 1.217 121.763 120.570 -0.040 0.000 2.335 228 I HA -0.248 3.921 4.170 -0.001 0.000 0.251 228 I C 0.776 176.953 176.117 0.100 0.000 1.129 228 I CA 1.051 62.318 61.300 -0.055 0.000 1.402 228 I CB -0.459 37.312 38.000 -0.382 0.000 1.069 228 I HN 0.426 nan 8.210 nan 0.000 0.424 229 Y N 1.671 122.096 120.300 0.208 0.000 2.186 229 Y HA 0.070 4.619 4.550 -0.001 0.000 0.286 229 Y C 2.714 178.676 175.900 0.104 0.000 1.109 229 Y CA 0.886 59.079 58.100 0.154 0.000 1.099 229 Y CB -0.510 38.011 38.460 0.102 0.000 1.030 229 Y HN -0.127 nan 8.280 nan 0.000 0.495 230 K N 0.885 121.439 120.400 0.257 0.000 1.969 230 K HA -0.145 4.174 4.320 -0.001 0.000 0.216 230 K C 0.692 177.354 176.600 0.102 0.000 1.048 230 K CA 1.326 57.699 56.287 0.142 0.000 0.948 230 K CB -0.452 32.117 32.500 0.114 0.000 0.726 230 K HN 0.257 nan 8.250 nan 0.000 0.442 231 E N 1.170 121.440 120.200 0.116 0.000 2.442 231 E HA -0.020 4.329 4.350 -0.001 0.000 0.260 231 E C -0.486 176.162 176.600 0.079 0.000 1.148 231 E CA -0.230 56.229 56.400 0.099 0.000 0.976 231 E CB 0.640 30.409 29.700 0.116 0.000 0.967 231 E HN 0.239 nan 8.360 nan 0.000 0.454 232 S N 1.273 117.004 115.700 0.052 0.000 2.554 232 S HA 0.292 4.761 4.470 -0.001 0.000 0.278 232 S C -0.643 174.053 174.600 0.160 0.000 1.242 232 S CA -0.898 57.295 58.200 -0.012 0.000 1.051 232 S CB 0.409 63.606 63.200 -0.005 0.000 0.986 232 S HN 0.255 nan 8.310 nan 0.000 0.502 233 Y N 1.357 121.672 120.300 0.025 0.000 2.299 233 Y HA 0.473 5.022 4.550 -0.001 0.000 0.335 233 Y C -1.934 173.963 175.900 -0.005 0.000 1.287 233 Y CA -2.415 55.683 58.100 -0.003 0.000 1.424 233 Y CB -0.887 37.564 38.460 -0.016 0.000 1.326 233 Y HN 0.476 nan 8.280 nan 0.000 0.567 234 P HA 0.121 nan 4.420 nan 0.000 0.277 234 P C -0.725 176.608 177.300 0.056 0.000 1.271 234 P CA -0.705 62.436 63.100 0.068 0.000 0.795 234 P CB 0.481 32.195 31.700 0.023 0.000 1.101 235 E N 0.414 120.631 120.200 0.029 0.000 2.384 235 E HA 0.454 4.804 4.350 -0.001 0.000 0.266 235 E C -0.673 175.927 176.600 0.001 0.000 1.012 235 E CA -0.426 55.984 56.400 0.017 0.000 0.901 235 E CB 0.232 29.936 29.700 0.008 0.000 0.967 235 E HN 0.474 nan 8.360 nan 0.000 0.435 236 A N 2.646 125.463 122.820 -0.004 0.000 2.599 236 A HA 0.258 4.578 4.320 -0.001 0.000 0.294 236 A C -0.159 177.409 177.584 -0.027 0.000 1.055 236 A CA -0.688 51.335 52.037 -0.022 0.000 0.683 236 A CB 1.077 20.054 19.000 -0.037 0.000 1.278 236 A HN 0.474 nan 8.150 nan 0.000 0.412 237 D N 0.404 120.781 120.400 -0.037 0.000 2.264 237 D HA 0.273 4.913 4.640 -0.001 0.000 0.208 237 D C 0.875 177.147 176.300 -0.048 0.000 0.966 237 D CA 2.194 56.170 54.000 -0.040 0.000 0.864 237 D CB 0.253 41.027 40.800 -0.044 0.000 0.933 237 D HN 0.967 nan 8.370 nan 0.000 0.499 238 A N -0.624 122.161 122.820 -0.059 0.000 2.609 238 A HA 0.601 4.920 4.320 -0.001 0.000 0.291 238 A C -1.498 176.035 177.584 -0.085 0.000 1.096 238 A CA -0.566 51.428 52.037 -0.071 0.000 0.684 238 A CB 1.816 20.753 19.000 -0.105 0.000 1.282 238 A HN -0.123 nan 8.150 nan 0.000 0.412 239 V N 0.978 120.837 119.914 -0.092 0.000 2.569 239 V HA 0.536 4.655 4.120 -0.001 0.000 0.301 239 V C -1.320 174.648 176.094 -0.210 0.000 1.044 239 V CA -0.365 61.839 62.300 -0.161 0.000 0.874 239 V CB 1.444 33.217 31.823 -0.083 0.000 1.002 239 V HN 0.898 nan 8.190 nan 0.000 0.424 240 L N 5.292 126.330 121.223 -0.308 0.000 2.313 240 L HA 0.697 5.036 4.340 -0.001 0.000 0.283 240 L C -1.226 175.422 176.870 -0.369 0.000 1.013 240 L CA -0.035 54.656 54.840 -0.247 0.000 0.816 240 L CB 1.166 43.114 42.059 -0.185 0.000 1.236 240 L HN 0.483 nan 8.230 nan 0.000 0.419 241 F N 5.146 125.040 119.950 -0.093 0.000 2.291 241 F HA 0.330 4.856 4.527 -0.001 0.000 0.368 241 F C 0.170 175.933 175.800 -0.062 0.000 1.085 241 F CA -0.265 57.689 58.000 -0.077 0.000 1.165 241 F CB 0.955 39.921 39.000 -0.057 0.000 1.429 241 F HN 0.472 nan 8.300 nan 0.000 0.503 242 C N 4.557 123.889 119.300 0.054 0.000 2.265 242 C HA 0.490 4.949 4.460 -0.001 0.000 0.332 242 C C 1.316 176.356 174.990 0.084 0.000 1.248 242 C CA -0.545 58.498 59.018 0.041 0.000 1.727 242 C CB -0.925 26.803 27.740 -0.020 0.000 2.348 242 C HN 0.966 nan 8.230 nan 0.000 0.519 243 R N 3.462 124.044 120.500 0.138 0.000 3.516 243 R HA -0.206 4.134 4.340 -0.001 0.000 0.271 243 R C 0.271 176.764 176.300 0.321 0.000 1.098 243 R CA 1.182 57.439 56.100 0.262 0.000 0.732 243 R CB -1.369 29.011 30.300 0.133 0.000 1.152 243 R HN 0.897 nan 8.270 nan 0.000 0.455 244 I N -1.771 118.924 120.570 0.210 0.000 3.523 244 I HA -0.044 4.126 4.170 -0.001 0.000 0.244 244 I C 1.107 177.213 176.117 -0.019 0.000 1.110 244 I CA -0.185 61.165 61.300 0.084 0.000 1.517 244 I CB -0.172 37.936 38.000 0.180 0.000 1.505 244 I HN -0.056 nan 8.210 nan 0.000 0.460 245 L N 1.936 123.188 121.223 0.048 0.000 2.786 245 L HA -0.125 4.215 4.340 -0.001 0.000 0.250 245 L C 1.652 178.574 176.870 0.086 0.000 1.151 245 L CA 1.051 55.894 54.840 0.004 0.000 0.910 245 L CB -1.686 40.313 42.059 -0.099 0.000 1.082 245 L HN 0.421 nan 8.230 nan 0.000 0.433 246 Y N -4.699 115.622 120.300 0.037 0.000 2.632 246 Y HA 0.095 4.645 4.550 -0.001 0.000 0.301 246 Y C 2.012 177.855 175.900 -0.094 0.000 1.172 246 Y CA 0.574 58.654 58.100 -0.035 0.000 1.328 246 Y CB -0.394 38.019 38.460 -0.077 0.000 1.016 246 Y HN 0.103 nan 8.280 nan 0.000 0.529 247 S N -0.512 115.086 115.700 -0.170 0.000 2.741 247 S HA 0.508 4.977 4.470 -0.001 0.000 0.245 247 S C 1.088 175.680 174.600 -0.013 0.000 1.083 247 S CA 0.035 58.199 58.200 -0.060 0.000 0.873 247 S CB -0.356 62.801 63.200 -0.071 0.000 0.814 247 S HN 0.540 nan 8.310 nan 0.000 0.476 248 A N 2.859 125.664 122.820 -0.026 0.000 2.386 248 A HA 0.463 4.782 4.320 -0.001 0.000 0.248 248 A C 0.406 177.973 177.584 -0.028 0.000 1.082 248 A CA -0.447 51.587 52.037 -0.005 0.000 0.789 248 A CB -0.111 18.899 19.000 0.017 0.000 1.025 248 A HN 0.667 nan 8.150 nan 0.000 0.490 249 N N 1.014 119.703 118.700 -0.018 0.000 2.255 249 N HA 0.058 4.797 4.740 -0.001 0.000 0.253 249 N C 0.498 175.979 175.510 -0.048 0.000 1.313 249 N CA 0.640 53.670 53.050 -0.034 0.000 0.912 249 N CB 0.199 38.677 38.487 -0.014 0.000 1.145 249 N HN 0.689 nan 8.380 nan 0.000 0.511 250 E N -1.587 118.580 120.200 -0.055 0.000 2.015 250 E HA -0.264 4.085 4.350 -0.001 0.000 0.191 250 E C 1.637 178.221 176.600 -0.026 0.000 0.991 250 E CA 1.146 57.516 56.400 -0.050 0.000 0.802 250 E CB -0.212 29.454 29.700 -0.056 0.000 0.759 250 E HN 0.683 nan 8.360 nan 0.000 0.447 251 Q N 1.545 121.331 119.800 -0.024 0.000 2.061 251 Q HA -0.194 4.146 4.340 -0.001 0.000 0.204 251 Q C 2.068 178.062 176.000 -0.010 0.000 0.984 251 Q CA 1.495 57.287 55.803 -0.020 0.000 0.846 251 Q CB -0.557 28.168 28.738 -0.021 0.000 0.902 251 Q HN 0.398 nan 8.270 nan 0.000 0.421 252 L N -0.362 120.858 121.223 -0.005 0.000 1.970 252 L HA -0.217 4.123 4.340 -0.001 0.000 0.212 252 L C 2.108 178.986 176.870 0.012 0.000 1.071 252 L CA 2.209 57.057 54.840 0.013 0.000 0.751 252 L CB -0.657 41.411 42.059 0.015 0.000 0.889 252 L HN 0.220 nan 8.230 nan 0.000 0.432 253 S N -0.680 115.017 115.700 -0.006 0.000 2.400 253 S HA -0.180 4.289 4.470 -0.001 0.000 0.232 253 S C 1.752 176.334 174.600 -0.030 0.000 1.025 253 S CA 1.732 59.913 58.200 -0.031 0.000 0.993 253 S CB -0.431 62.773 63.200 0.007 0.000 0.808 253 S HN 0.600 nan 8.310 nan 0.000 0.478 254 T N 1.761 116.312 114.554 -0.003 0.000 2.896 254 T HA 0.090 4.440 4.350 -0.001 0.000 0.263 254 T C 1.746 176.449 174.700 0.004 0.000 1.050 254 T CA 0.685 62.791 62.100 0.009 0.000 1.140 254 T CB -0.247 68.616 68.868 -0.008 0.000 0.877 254 T HN 0.286 nan 8.240 nan 0.000 0.457 255 I N 1.004 121.572 120.570 -0.003 0.000 2.394 255 I HA -0.074 4.095 4.170 -0.001 0.000 0.251 255 I C 1.909 178.030 176.117 0.006 0.000 1.136 255 I CA 1.167 62.463 61.300 -0.005 0.000 1.425 255 I CB -0.264 37.737 38.000 0.002 0.000 1.079 255 I HN 0.120 nan 8.210 nan 0.000 0.425 256 M N -0.569 119.040 119.600 0.016 0.000 2.062 256 M HA -0.197 4.283 4.480 -0.001 0.000 0.259 256 M C 2.472 178.832 176.300 0.100 0.000 1.076 256 M CA 1.596 56.920 55.300 0.041 0.000 1.122 256 M CB -1.710 30.798 32.600 -0.153 0.000 1.312 256 M HN 0.252 nan 8.290 nan 0.000 0.412 257 C N 0.421 119.712 119.300 -0.016 0.000 2.430 257 C HA -0.116 4.343 4.460 -0.001 0.000 0.288 257 C C 2.710 177.922 174.990 0.370 0.000 1.448 257 C CA 0.755 59.885 59.018 0.186 0.000 1.784 257 C CB -1.305 26.514 27.740 0.132 0.000 1.776 257 C HN 0.532 nan 8.230 nan 0.000 0.547 258 K N 0.890 121.408 120.400 0.196 0.000 2.166 258 K HA -0.008 4.312 4.320 -0.001 0.000 0.201 258 K C 2.022 178.708 176.600 0.143 0.000 1.052 258 K CA 0.703 57.075 56.287 0.143 0.000 0.969 258 K CB -0.023 32.469 32.500 -0.014 0.000 0.761 258 K HN 0.372 nan 8.250 nan 0.000 0.459 259 K N 0.317 120.725 120.400 0.014 0.000 2.097 259 K HA -0.079 4.240 4.320 -0.001 0.000 0.206 259 K C 2.081 178.684 176.600 0.005 0.000 1.049 259 K CA 1.260 57.428 56.287 -0.197 0.000 0.933 259 K CB -0.083 31.935 32.500 -0.802 0.000 0.717 259 K HN 0.160 nan 8.250 nan 0.000 0.442 260 A N 0.843 123.827 122.820 0.272 0.000 1.930 260 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 260 A C 1.950 179.755 177.584 0.369 0.000 1.175 260 A CA 1.005 53.299 52.037 0.429 0.000 0.627 260 A CB -0.518 18.858 19.000 0.626 0.000 0.815 260 A HN 0.306 nan 8.150 nan 0.000 0.443 261 F N 1.104 121.200 119.950 0.244 0.000 2.074 261 F HA -0.099 4.428 4.527 -0.001 0.000 0.293 261 F C 1.623 177.434 175.800 0.018 0.000 1.116 261 F CA 1.885 59.950 58.000 0.109 0.000 1.212 261 F CB -0.196 38.770 39.000 -0.057 0.000 0.998 261 F HN 0.203 nan 8.300 nan 0.000 0.471 262 D N 0.111 120.731 120.400 0.366 0.000 2.351 262 D HA -0.053 4.587 4.640 -0.001 0.000 0.216 262 D C 1.350 177.709 176.300 0.098 0.000 0.968 262 D CA 1.118 55.242 54.000 0.208 0.000 0.899 262 D CB -0.158 40.709 40.800 0.111 0.000 0.907 262 D HN 0.336 nan 8.370 nan 0.000 0.514 263 A N -0.619 122.258 122.820 0.095 0.000 2.564 263 A HA 0.304 4.623 4.320 -0.001 0.000 0.279 263 A C 1.410 179.022 177.584 0.045 0.000 1.232 263 A CA -0.283 51.796 52.037 0.071 0.000 0.950 263 A CB 0.202 19.268 19.000 0.110 0.000 1.138 263 A HN 0.055 nan 8.150 nan 0.000 0.526 264 M N -1.376 118.223 119.600 -0.001 0.000 2.292 264 M HA 0.240 4.720 4.480 -0.001 0.000 0.286 264 M C 0.677 176.934 176.300 -0.072 0.000 1.002 264 M CA -0.082 55.200 55.300 -0.030 0.000 1.029 264 M CB 0.542 33.134 32.600 -0.014 0.000 1.537 264 M HN 0.506 nan 8.290 nan 0.000 0.543 265 R N 0.851 121.294 120.500 -0.094 0.000 3.868 265 R HA -0.167 4.173 4.340 -0.001 0.000 0.476 265 R C -1.050 175.171 176.300 -0.131 0.000 0.241 265 R CA 1.366 57.412 56.100 -0.090 0.000 1.496 265 R CB -1.221 29.048 30.300 -0.051 0.000 1.052 265 R HN 0.354 nan 8.270 nan 0.000 0.541 266 S N 0.037 115.680 115.700 -0.096 0.000 2.456 266 S HA 0.630 5.099 4.470 -0.001 0.000 0.316 266 S C 0.875 175.440 174.600 -0.059 0.000 1.089 266 S CA 0.201 58.343 58.200 -0.096 0.000 1.101 266 S CB 1.542 64.694 63.200 -0.080 0.000 0.995 266 S HN 1.794 nan 8.310 nan 0.000 0.468 267 G N 1.992 110.761 108.800 -0.052 0.000 2.229 267 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.189 267 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.189 267 G C 0.392 175.277 174.900 -0.025 0.000 1.000 267 G CA -0.464 44.619 45.100 -0.028 0.000 0.663 267 G HN 1.290 nan 8.290 nan 0.000 0.493 268 G N 0.783 109.562 108.800 -0.035 0.000 2.334 268 G HA2 0.471 4.431 3.960 -0.001 0.000 0.261 268 G HA3 0.471 4.431 3.960 -0.001 0.000 0.261 268 G C 0.260 175.159 174.900 -0.001 0.000 1.257 268 G CA -0.280 44.804 45.100 -0.026 0.000 0.935 268 G HN 0.476 nan 8.290 nan 0.000 0.480 269 R N 2.277 122.763 120.500 -0.024 0.000 2.267 269 R HA 0.193 4.532 4.340 -0.001 0.000 0.319 269 R C -0.206 176.060 176.300 -0.058 0.000 1.067 269 R CA -0.716 55.361 56.100 -0.038 0.000 0.936 269 R CB 1.330 31.593 30.300 -0.063 0.000 1.006 269 R HN 0.351 nan 8.270 nan 0.000 0.452 270 L N 5.154 126.321 121.223 -0.093 0.000 2.307 270 L HA 0.461 4.801 4.340 -0.001 0.000 0.282 270 L C -1.323 175.461 176.870 -0.144 0.000 1.051 270 L CA -0.493 54.263 54.840 -0.140 0.000 0.804 270 L CB 1.132 42.960 42.059 -0.384 0.000 1.197 270 L HN 0.489 nan 8.230 nan 0.000 0.431 271 L N 5.864 127.034 121.223 -0.088 0.000 2.370 271 L HA 0.607 4.946 4.340 -0.001 0.000 0.266 271 L C -0.557 176.298 176.870 -0.026 0.000 1.002 271 L CA -0.192 54.597 54.840 -0.084 0.000 0.818 271 L CB 2.131 44.135 42.059 -0.092 0.000 1.325 271 L HN 0.460 nan 8.230 nan 0.000 0.418 272 I N 3.759 124.278 120.570 -0.085 0.000 2.529 272 I HA 0.285 4.455 4.170 -0.001 0.000 0.284 272 I C -1.455 174.603 176.117 -0.098 0.000 1.088 272 I CA -0.371 60.871 61.300 -0.096 0.000 1.062 272 I CB 1.955 39.753 38.000 -0.338 0.000 1.218 272 I HN 0.247 nan 8.210 nan 0.000 0.442 273 L N 6.370 127.580 121.223 -0.020 0.000 2.301 273 L HA 0.586 4.926 4.340 -0.001 0.000 0.278 273 L C -0.758 176.149 176.870 0.061 0.000 1.022 273 L CA 0.300 55.141 54.840 0.002 0.000 0.854 273 L CB 0.603 42.652 42.059 -0.017 0.000 1.226 273 L HN 0.505 nan 8.230 nan 0.000 0.429 274 D N 3.938 124.388 120.400 0.084 0.000 2.487 274 D HA 0.501 5.141 4.640 -0.001 0.000 0.262 274 D C 0.201 176.596 176.300 0.159 0.000 1.130 274 D CA -0.377 53.699 54.000 0.127 0.000 1.038 274 D CB 1.420 42.300 40.800 0.134 0.000 1.142 274 D HN 0.435 nan 8.370 nan 0.000 0.575 275 M N 0.101 119.672 119.600 -0.049 0.000 2.368 275 M HA 0.273 4.752 4.480 -0.001 0.000 0.311 275 M C -0.312 175.851 176.300 -0.229 0.000 1.168 275 M CA -0.975 54.203 55.300 -0.203 0.000 1.044 275 M CB 1.639 34.000 32.600 -0.399 0.000 1.506 275 M HN -0.066 nan 8.290 nan 0.000 0.475 276 V N 3.195 122.958 119.914 -0.251 0.000 2.415 276 V HA 0.058 4.178 4.120 -0.001 0.000 0.267 276 V C 0.811 176.782 176.094 -0.205 0.000 1.042 276 V CA 0.232 62.425 62.300 -0.178 0.000 1.000 276 V CB -0.125 31.616 31.823 -0.135 0.000 1.015 276 V HN 0.812 nan 8.190 nan 0.000 0.478 277 I N 0.657 121.078 120.570 -0.248 0.000 4.082 277 I HA 0.320 4.489 4.170 -0.001 0.000 0.337 277 I C 0.881 176.937 176.117 -0.101 0.000 1.352 277 I CA 0.039 61.176 61.300 -0.271 0.000 1.097 277 I CB 0.469 38.059 38.000 -0.682 0.000 1.048 277 I HN 0.577 nan 8.210 nan 0.000 0.393 278 D N -0.389 119.954 120.400 -0.096 0.000 2.441 278 D HA 0.012 4.652 4.640 -0.001 0.000 0.210 278 D C 0.474 176.788 176.300 0.024 0.000 1.102 278 D CA -0.123 53.879 54.000 0.004 0.000 0.840 278 D CB -0.316 40.441 40.800 -0.072 0.000 0.990 278 D HN 0.321 nan 8.370 nan 0.000 0.505 279 D N 1.557 121.953 120.400 -0.008 0.000 2.346 279 D HA 0.074 4.714 4.640 -0.001 0.000 0.267 279 D C -1.481 174.822 176.300 0.004 0.000 1.320 279 D CA -1.650 52.346 54.000 -0.007 0.000 0.951 279 D CB 1.392 42.178 40.800 -0.023 0.000 1.079 279 D HN -0.110 nan 8.370 nan 0.000 0.509 280 P HA -0.164 nan 4.420 nan 0.000 0.217 280 P C 0.731 178.037 177.300 0.009 0.000 1.148 280 P CA 0.974 64.077 63.100 0.006 0.000 0.834 280 P CB 0.271 31.975 31.700 0.007 0.000 0.783 281 E N -1.341 118.865 120.200 0.010 0.000 2.427 281 E HA 0.013 4.363 4.350 -0.001 0.000 0.196 281 E C -0.066 176.552 176.600 0.030 0.000 1.028 281 E CA 0.524 56.935 56.400 0.019 0.000 0.864 281 E CB -0.230 29.478 29.700 0.014 0.000 0.813 281 E HN 0.242 nan 8.360 nan 0.000 0.514 282 N N 0.697 119.409 118.700 0.019 0.000 2.653 282 N HA 0.194 4.933 4.740 -0.001 0.000 0.261 282 N C -2.865 172.634 175.510 -0.018 0.000 1.216 282 N CA -1.042 52.025 53.050 0.028 0.000 0.784 282 N CB 1.803 40.300 38.487 0.017 0.000 1.327 282 N HN -0.095 nan 8.380 nan 0.000 0.539 283 P HA 0.135 nan 4.420 nan 0.000 0.277 283 P C -0.254 176.859 177.300 -0.312 0.000 1.240 283 P CA -0.361 62.604 63.100 -0.226 0.000 0.798 283 P CB 1.098 32.547 31.700 -0.418 0.000 0.979 284 N N 1.895 120.476 118.700 -0.198 0.000 2.420 284 N HA 0.117 4.857 4.740 -0.001 0.000 0.249 284 N C 0.215 175.637 175.510 -0.146 0.000 1.033 284 N CA -0.129 52.864 53.050 -0.095 0.000 0.944 284 N CB 0.162 38.637 38.487 -0.020 0.000 1.113 284 N HN 0.235 nan 8.380 nan 0.000 0.502 285 F N 1.369 121.387 119.950 0.113 0.000 2.293 285 F HA -0.093 4.433 4.527 -0.001 0.000 0.297 285 F C 2.409 178.271 175.800 0.104 0.000 1.089 285 F CA 0.467 58.517 58.000 0.085 0.000 1.377 285 F CB 0.027 39.045 39.000 0.030 0.000 1.051 285 F HN 0.525 nan 8.300 nan 0.000 0.511 286 D N -0.081 120.480 120.400 0.268 0.000 2.158 286 D HA -0.304 4.336 4.640 -0.001 0.000 0.197 286 D C 2.064 178.572 176.300 0.345 0.000 0.995 286 D CA 1.461 55.616 54.000 0.259 0.000 0.846 286 D CB -0.358 40.583 40.800 0.235 0.000 0.941 286 D HN 0.403 nan 8.370 nan 0.000 0.456 287 Y N 0.578 120.988 120.300 0.182 0.000 2.220 287 Y HA -0.075 4.475 4.550 -0.000 0.000 0.291 287 Y C 2.087 178.158 175.900 0.286 0.000 1.129 287 Y CA 0.789 59.041 58.100 0.253 0.000 1.161 287 Y CB -0.554 37.980 38.460 0.123 0.000 0.997 287 Y HN -0.085 nan 8.280 nan 0.000 0.522 288 L N 0.620 121.810 121.223 -0.055 0.000 2.083 288 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 288 L C 2.864 179.745 176.870 0.018 0.000 1.083 288 L CA 2.068 56.827 54.840 -0.134 0.000 0.752 288 L CB -1.547 40.457 42.059 -0.091 0.000 0.899 288 L HN 0.527 nan 8.230 nan 0.000 0.433 289 S N -1.786 113.948 115.700 0.058 0.000 2.370 289 S HA -0.250 4.220 4.470 -0.001 0.000 0.226 289 S C 2.011 176.603 174.600 -0.014 0.000 1.033 289 S CA 1.278 59.488 58.200 0.016 0.000 1.011 289 S CB -0.741 62.440 63.200 -0.032 0.000 0.852 289 S HN 0.525 nan 8.310 nan 0.000 0.457 290 H N -0.600 118.502 119.070 0.054 0.000 2.363 290 H HA -0.015 4.540 4.556 -0.001 0.000 0.301 290 H C 2.043 177.301 175.328 -0.117 0.000 1.074 290 H CA 1.649 57.679 56.048 -0.030 0.000 1.354 290 H CB -0.642 29.142 29.762 0.037 0.000 1.397 290 H HN 0.632 nan 8.280 nan 0.000 0.516 291 Y N 1.226 121.426 120.300 -0.166 0.000 2.128 291 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 291 Y C 2.597 178.427 175.900 -0.117 0.000 1.154 291 Y CA 1.293 59.254 58.100 -0.231 0.000 1.149 291 Y CB -0.413 37.749 38.460 -0.497 0.000 0.976 291 Y HN 0.016 nan 8.280 nan 0.000 0.505 292 I N -0.203 120.332 120.570 -0.058 0.000 2.454 292 I HA -0.259 3.911 4.170 -0.001 0.000 0.254 292 I C 1.760 177.844 176.117 -0.055 0.000 1.156 292 I CA 1.014 62.298 61.300 -0.027 0.000 1.433 292 I CB -0.499 37.606 38.000 0.176 0.000 1.082 292 I HN 0.271 nan 8.210 nan 0.000 0.432 293 L N 0.619 121.713 121.223 -0.216 0.000 2.349 293 L HA -0.114 4.226 4.340 -0.001 0.000 0.220 293 L C 2.419 178.976 176.870 -0.521 0.000 1.130 293 L CA 1.776 56.233 54.840 -0.638 0.000 0.791 293 L CB -1.766 39.742 42.059 -0.919 0.000 0.918 293 L HN 0.361 nan 8.230 nan 0.000 0.444 294 G N -1.608 106.972 108.800 -0.368 0.000 2.471 294 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.219 294 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.219 294 G C 1.600 176.402 174.900 -0.163 0.000 1.125 294 G CA 0.584 45.509 45.100 -0.291 0.000 0.775 294 G HN 0.482 nan 8.290 nan 0.000 0.548 295 A N 0.393 123.167 122.820 -0.077 0.000 2.168 295 A HA 0.325 4.645 4.320 -0.001 0.000 0.215 295 A C 2.310 179.979 177.584 0.143 0.000 1.152 295 A CA 1.501 53.562 52.037 0.039 0.000 0.716 295 A CB -0.215 18.838 19.000 0.088 0.000 0.794 295 A HN 0.432 nan 8.150 nan 0.000 0.465 296 G N -1.394 107.514 108.800 0.180 0.000 3.126 296 G HA2 0.402 4.361 3.960 -0.001 0.000 0.224 296 G HA3 0.402 4.361 3.960 -0.001 0.000 0.224 296 G C 0.379 175.331 174.900 0.086 0.000 1.142 296 G CA -0.319 44.945 45.100 0.273 0.000 0.759 296 G HN 0.411 nan 8.290 nan 0.000 0.550 297 M N 1.249 120.833 119.600 -0.026 0.000 2.336 297 M HA 0.280 4.760 4.480 -0.001 0.000 0.342 297 M C -1.198 175.014 176.300 -0.146 0.000 1.128 297 M CA -2.064 53.177 55.300 -0.098 0.000 1.016 297 M CB 2.476 34.999 32.600 -0.128 0.000 1.665 297 M HN -0.179 nan 8.290 nan 0.000 0.445 298 P HA -0.152 nan 4.420 nan 0.000 0.216 298 P C -0.478 176.702 177.300 -0.200 0.000 1.154 298 P CA 1.759 64.658 63.100 -0.335 0.000 0.865 298 P CB -0.109 31.195 31.700 -0.658 0.000 0.789 299 F N -2.030 117.921 119.950 0.003 0.000 2.653 299 F HA 0.541 5.068 4.527 -0.000 0.000 0.327 299 F C -0.121 175.667 175.800 -0.021 0.000 1.195 299 F CA -1.524 56.471 58.000 -0.008 0.000 0.993 299 F CB 0.562 39.560 39.000 -0.003 0.000 1.259 299 F HN -0.269 nan 8.300 nan 0.000 0.478 300 S N 1.225 116.992 115.700 0.111 0.000 2.580 300 S HA 0.488 4.957 4.470 -0.001 0.000 0.274 300 S C 0.833 175.483 174.600 0.084 0.000 1.329 300 S CA -0.006 58.211 58.200 0.029 0.000 1.036 300 S CB 1.414 64.573 63.200 -0.069 0.000 0.919 300 S HN 0.990 nan 8.310 nan 0.000 0.515 301 V N 3.296 123.243 119.914 0.055 0.000 3.379 301 V HA 0.407 4.527 4.120 -0.001 0.000 0.249 301 V C 0.577 176.706 176.094 0.057 0.000 1.184 301 V CA 0.080 62.411 62.300 0.052 0.000 1.106 301 V CB -0.794 31.043 31.823 0.023 0.000 0.826 301 V HN 0.703 nan 8.190 nan 0.000 0.465 302 L N 2.652 123.914 121.223 0.066 0.000 2.462 302 L HA 0.641 4.981 4.340 -0.001 0.000 0.272 302 L C 0.728 177.768 176.870 0.283 0.000 1.166 302 L CA 0.879 55.812 54.840 0.154 0.000 0.880 302 L CB -0.173 41.987 42.059 0.169 0.000 1.142 302 L HN 0.376 nan 8.230 nan 0.000 0.473 303 G N 2.031 111.006 108.800 0.293 0.000 2.816 303 G HA2 0.621 4.581 3.960 -0.001 0.000 0.288 303 G HA3 0.621 4.581 3.960 -0.001 0.000 0.288 303 G C -1.824 173.279 174.900 0.340 0.000 1.334 303 G CA -0.441 44.861 45.100 0.335 0.000 0.978 303 G HN 0.299 nan 8.290 nan 0.000 0.493 304 F N 0.323 120.333 119.950 0.100 0.000 2.541 304 F HA 0.792 5.319 4.527 -0.001 0.000 0.331 304 F C 0.284 176.067 175.800 -0.028 0.000 1.057 304 F CA -0.464 57.544 58.000 0.013 0.000 0.975 304 F CB 2.150 41.109 39.000 -0.069 0.000 1.246 304 F HN 0.708 nan 8.300 nan 0.000 0.484 305 K N 0.966 121.059 120.400 -0.511 0.000 2.772 305 K HA 0.292 4.612 4.320 -0.001 0.000 0.292 305 K C -2.007 174.354 176.600 -0.399 0.000 1.049 305 K CA -1.033 55.080 56.287 -0.291 0.000 0.846 305 K CB 0.942 33.282 32.500 -0.267 0.000 1.514 305 K HN 0.255 nan 8.250 nan 0.000 0.373 306 E N 2.264 122.320 120.200 -0.241 0.000 2.044 306 E HA 0.082 4.431 4.350 -0.001 0.000 0.282 306 E C 0.221 176.650 176.600 -0.286 0.000 1.031 306 E CA 0.017 56.293 56.400 -0.207 0.000 0.824 306 E CB 1.288 30.923 29.700 -0.107 0.000 1.076 306 E HN 0.573 nan 8.360 nan 0.000 0.395 307 Q N 1.695 121.321 119.800 -0.290 0.000 2.268 307 Q HA -0.240 4.100 4.340 -0.001 0.000 0.210 307 Q C 1.591 177.486 176.000 -0.175 0.000 0.988 307 Q CA 1.758 57.401 55.803 -0.266 0.000 0.883 307 Q CB -0.145 28.557 28.738 -0.061 0.000 0.911 307 Q HN 0.539 nan 8.270 nan 0.000 0.430 308 A N 1.033 123.792 122.820 -0.102 0.000 2.121 308 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 308 A C 1.800 179.348 177.584 -0.060 0.000 1.154 308 A CA 0.595 52.615 52.037 -0.028 0.000 0.679 308 A CB -0.238 18.747 19.000 -0.024 0.000 0.795 308 A HN 0.177 nan 8.150 nan 0.000 0.458 309 R N -1.314 119.075 120.500 -0.186 0.000 2.200 309 R HA -0.189 4.151 4.340 -0.001 0.000 0.234 309 R C 1.497 177.718 176.300 -0.132 0.000 1.127 309 R CA 1.287 57.277 56.100 -0.183 0.000 0.989 309 R CB -0.611 29.533 30.300 -0.261 0.000 0.869 309 R HN 0.701 nan 8.270 nan 0.000 0.459 310 Y N 1.859 122.136 120.300 -0.039 0.000 2.081 310 Y HA -0.356 4.194 4.550 -0.001 0.000 0.280 310 Y C 2.481 178.376 175.900 -0.009 0.000 1.163 310 Y CA 2.020 60.101 58.100 -0.033 0.000 1.135 310 Y CB -0.671 37.762 38.460 -0.045 0.000 0.970 310 Y HN 0.158 nan 8.280 nan 0.000 0.498 311 K N 0.150 120.649 120.400 0.166 0.000 2.034 311 K HA -0.294 4.026 4.320 -0.001 0.000 0.214 311 K C 1.694 178.347 176.600 0.089 0.000 1.051 311 K CA 2.236 58.586 56.287 0.106 0.000 0.931 311 K CB -0.684 31.858 32.500 0.070 0.000 0.715 311 K HN 0.245 nan 8.250 nan 0.000 0.446 312 E N 0.990 121.224 120.200 0.057 0.000 2.070 312 E HA -0.173 4.176 4.350 -0.001 0.000 0.197 312 E C 2.119 178.753 176.600 0.056 0.000 1.004 312 E CA 1.694 58.119 56.400 0.040 0.000 0.805 312 E CB -0.196 29.509 29.700 0.009 0.000 0.744 312 E HN 0.313 nan 8.360 nan 0.000 0.451 313 I N 0.611 121.223 120.570 0.071 0.000 2.090 313 I HA -0.260 3.910 4.170 -0.001 0.000 0.236 313 I C 2.408 178.615 176.117 0.151 0.000 1.064 313 I CA 1.386 62.739 61.300 0.089 0.000 1.324 313 I CB -1.485 36.581 38.000 0.111 0.000 1.044 313 I HN 0.144 nan 8.210 nan 0.000 0.399 314 L N 0.434 121.790 121.223 0.221 0.000 2.021 314 L HA -0.256 4.084 4.340 -0.001 0.000 0.215 314 L C 2.617 179.698 176.870 0.351 0.000 1.074 314 L CA 1.728 56.809 54.840 0.402 0.000 0.760 314 L CB -0.793 41.406 42.059 0.232 0.000 0.889 314 L HN 0.326 nan 8.230 nan 0.000 0.433 315 E N -0.093 120.229 120.200 0.203 0.000 2.051 315 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 315 E C 2.175 178.824 176.600 0.081 0.000 0.991 315 E CA 1.472 57.956 56.400 0.140 0.000 0.799 315 E CB -0.161 29.596 29.700 0.095 0.000 0.748 315 E HN 0.471 nan 8.360 nan 0.000 0.449 316 S N 0.006 115.739 115.700 0.056 0.000 2.584 316 S HA -0.075 4.394 4.470 -0.001 0.000 0.240 316 S C 1.480 176.048 174.600 -0.054 0.000 0.975 316 S CA 0.644 58.845 58.200 0.003 0.000 0.949 316 S CB 0.063 63.262 63.200 -0.001 0.000 0.761 316 S HN 0.062 nan 8.310 nan 0.000 0.536 317 L N -0.259 120.929 121.223 -0.058 0.000 2.685 317 L HA 0.519 4.859 4.340 -0.001 0.000 0.235 317 L C 1.661 178.342 176.870 -0.316 0.000 1.070 317 L CA 1.006 55.670 54.840 -0.294 0.000 0.888 317 L CB 0.281 42.144 42.059 -0.327 0.000 1.203 317 L HN 0.479 nan 8.230 nan 0.000 0.499 318 G N -1.623 107.184 108.800 0.012 0.000 2.161 318 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.140 318 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.140 318 G C -0.643 174.376 174.900 0.197 0.000 1.040 318 G CA -0.722 44.473 45.100 0.159 0.000 0.735 318 G HN 0.016 nan 8.290 nan 0.000 0.496 319 Y N 2.623 123.079 120.300 0.260 0.000 2.676 319 Y HA 0.419 4.968 4.550 -0.001 0.000 0.338 319 Y C 1.246 177.200 175.900 0.089 0.000 1.057 319 Y CA -0.875 57.324 58.100 0.166 0.000 1.314 319 Y CB 0.453 39.012 38.460 0.165 0.000 1.164 319 Y HN 0.405 nan 8.280 nan 0.000 0.509 320 K N -0.117 120.408 120.400 0.208 0.000 2.149 320 K HA 0.240 4.559 4.320 -0.001 0.000 0.245 320 K C -0.391 176.273 176.600 0.107 0.000 1.024 320 K CA -0.283 56.080 56.287 0.127 0.000 0.899 320 K CB 0.452 33.002 32.500 0.082 0.000 1.038 320 K HN 0.538 nan 8.250 nan 0.000 0.496 321 D N -1.315 119.127 120.400 0.070 0.000 2.837 321 D HA -0.147 4.493 4.640 -0.001 0.000 0.230 321 D C -0.696 175.628 176.300 0.040 0.000 1.152 321 D CA 0.781 54.809 54.000 0.047 0.000 0.736 321 D CB -1.508 39.314 40.800 0.037 0.000 1.084 321 D HN 0.305 nan 8.370 nan 0.000 0.429 322 V N 0.361 120.307 119.914 0.053 0.000 2.599 322 V HA 0.335 4.455 4.120 -0.001 0.000 0.300 322 V C 1.190 177.295 176.094 0.018 0.000 1.034 322 V CA 1.173 63.494 62.300 0.034 0.000 1.115 322 V CB 1.136 32.993 31.823 0.057 0.000 0.934 322 V HN 0.437 nan 8.190 nan 0.000 0.485 323 T N 4.185 118.738 114.554 -0.002 0.000 2.883 323 T HA 0.817 5.166 4.350 -0.001 0.000 0.296 323 T C -1.007 173.688 174.700 -0.009 0.000 1.117 323 T CA -0.939 61.161 62.100 -0.001 0.000 1.006 323 T CB 2.042 70.908 68.868 -0.004 0.000 1.191 323 T HN 0.469 nan 8.240 nan 0.000 0.508 324 M N 2.275 121.874 119.600 -0.002 0.000 2.322 324 M HA 0.608 5.088 4.480 -0.001 0.000 0.285 324 M C -1.532 174.766 176.300 -0.003 0.000 1.119 324 M CA -0.938 54.361 55.300 -0.002 0.000 0.953 324 M CB 2.439 35.048 32.600 0.015 0.000 1.701 324 M HN 0.681 nan 8.290 nan 0.000 0.479 325 V N 3.403 123.313 119.914 -0.006 0.000 3.007 325 V HA 0.740 4.860 4.120 -0.001 0.000 0.311 325 V C -1.584 174.504 176.094 -0.010 0.000 1.120 325 V CA -0.461 61.833 62.300 -0.011 0.000 0.980 325 V CB 2.921 34.739 31.823 -0.010 0.000 1.033 325 V HN 0.952 nan 8.190 nan 0.000 0.429 326 R N 3.966 124.448 120.500 -0.030 0.000 2.686 326 R HA 0.762 5.102 4.340 -0.001 0.000 0.283 326 R C -1.353 174.890 176.300 -0.094 0.000 0.978 326 R CA -0.908 55.171 56.100 -0.035 0.000 0.897 326 R CB 2.402 32.681 30.300 -0.034 0.000 1.192 326 R HN 0.792 nan 8.270 nan 0.000 0.457 327 K N 1.557 121.899 120.400 -0.097 0.000 2.653 327 K HA 0.082 4.402 4.320 -0.001 0.000 0.274 327 K C -1.321 175.209 176.600 -0.115 0.000 0.974 327 K CA -0.659 55.447 56.287 -0.302 0.000 0.868 327 K CB 0.935 33.066 32.500 -0.614 0.000 1.408 327 K HN 0.667 nan 8.250 nan 0.000 0.397 328 Y N 1.770 122.072 120.300 0.004 0.000 3.168 328 Y HA -0.301 4.248 4.550 -0.001 0.000 0.207 328 Y C -0.305 175.546 175.900 -0.082 0.000 1.280 328 Y CA 0.892 58.956 58.100 -0.061 0.000 1.235 328 Y CB -2.159 36.376 38.460 0.125 0.000 1.370 328 Y HN 0.956 nan 8.280 nan 0.000 0.537 329 D N -2.922 117.454 120.400 -0.040 0.000 3.067 329 D HA -0.237 4.403 4.640 -0.001 0.000 0.216 329 D C 0.020 176.144 176.300 -0.293 0.000 1.162 329 D CA 1.909 55.799 54.000 -0.182 0.000 0.960 329 D CB -0.730 39.909 40.800 -0.269 0.000 1.129 329 D HN 0.734 nan 8.370 nan 0.000 0.408 330 H N -0.791 118.306 119.070 0.045 0.000 2.621 330 H HA 0.651 5.206 4.556 -0.001 0.000 0.360 330 H C -0.350 174.987 175.328 0.014 0.000 1.163 330 H CA -0.876 55.196 56.048 0.040 0.000 1.194 330 H CB 1.760 31.587 29.762 0.109 0.000 1.649 330 H HN 0.012 nan 8.280 nan 0.000 0.532 331 L N 2.915 124.223 121.223 0.142 0.000 2.341 331 L HA 0.341 4.681 4.340 -0.001 0.000 0.278 331 L C -1.551 175.346 176.870 0.044 0.000 1.005 331 L CA -0.792 54.087 54.840 0.066 0.000 0.818 331 L CB 1.238 43.323 42.059 0.043 0.000 1.259 331 L HN 0.359 nan 8.230 nan 0.000 0.418 332 L N 7.245 128.478 121.223 0.016 0.000 2.353 332 L HA 0.566 4.906 4.340 -0.001 0.000 0.270 332 L C -1.106 175.735 176.870 -0.049 0.000 1.003 332 L CA -0.568 54.262 54.840 -0.016 0.000 0.862 332 L CB 1.442 43.503 42.059 0.004 0.000 1.221 332 L HN 0.516 nan 8.230 nan 0.000 0.430 333 V N 4.235 124.085 119.914 -0.107 0.000 2.394 333 V HA 0.658 4.777 4.120 -0.001 0.000 0.282 333 V C -0.433 175.579 176.094 -0.136 0.000 1.031 333 V CA -0.149 62.078 62.300 -0.121 0.000 0.881 333 V CB 1.328 33.041 31.823 -0.183 0.000 0.982 333 V HN 0.864 nan 8.190 nan 0.000 0.451 334 Q N 4.148 123.889 119.800 -0.098 0.000 2.351 334 Q HA 0.938 5.277 4.340 -0.001 0.000 0.273 334 Q C -0.519 175.418 176.000 -0.104 0.000 1.077 334 Q CA -0.673 55.067 55.803 -0.105 0.000 0.843 334 Q CB 2.461 31.158 28.738 -0.069 0.000 1.367 334 Q HN 1.198 nan 8.270 nan 0.000 0.449 335 A N 0.535 123.277 122.820 -0.131 0.000 2.564 335 A HA 0.777 5.096 4.320 -0.001 0.000 0.291 335 A C -1.553 176.003 177.584 -0.047 0.000 1.102 335 A CA -0.471 51.509 52.037 -0.096 0.000 0.660 335 A CB 1.349 20.229 19.000 -0.200 0.000 1.283 335 A HN 0.369 nan 8.150 nan 0.000 0.430 336 V N 0.127 120.097 119.914 0.092 0.000 3.102 336 V HA 0.636 4.755 4.120 -0.001 0.000 0.312 336 V C -0.351 175.912 176.094 0.282 0.000 1.135 336 V CA -0.767 61.613 62.300 0.132 0.000 1.022 336 V CB 2.194 34.055 31.823 0.062 0.000 1.056 336 V HN 0.967 nan 8.190 nan 0.000 0.436 337 K N 4.023 124.501 120.400 0.130 0.000 2.235 337 K HA 0.532 4.851 4.320 -0.001 0.000 0.266 337 K C -2.417 174.141 176.600 -0.070 0.000 0.980 337 K CA -1.913 54.329 56.287 -0.075 0.000 0.849 337 K CB 1.771 34.071 32.500 -0.333 0.000 1.098 337 K HN 0.414 nan 8.250 nan 0.000 0.445 338 P HA 0.000 nan 4.420 nan 0.000 0.216 338 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 338 P CB 0.000 31.697 31.700 -0.006 0.000 0.726