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 1va4_1_C DATA FIRST_RESID 1 DATA SEQUENCE STFVAKDGTQ IYFKDWGSGK PVLFSHGWLL DADMWEYQME YLSSRGYRTI DATA SEQUENCE AFDRRGFGRS DQPWTGNDYD TFADDIAQLI EHLDLKEVTL VGFSMGGGDV DATA SEQUENCE ARYIARHGSA RVAGLVLLGA VTPLFGQKPD YPQGVPLDVF ARFKTELLKD DATA SEQUENCE RAQFISDFNA PFYGINKGQV VSQGVQTQTL QIALLASLKA TVDCVTAFAE DATA SEQUENCE TDFRPDMAKI DVPTLVIHGD GDQIVPFETT GKVAAELIKG AELKVYKDAP DATA SEQUENCE HGFAVTHAQQ LNEDLLAFLK R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.155 174.600 -0.741 0.000 1.055 1 S CA 0.000 57.722 58.200 -0.797 0.000 1.107 1 S CB 0.000 62.413 63.200 -1.312 0.000 0.593 2 T N -0.273 114.120 114.554 -0.267 0.000 2.903 2 T HA 0.879 5.229 4.350 -0.000 0.000 0.299 2 T C -0.997 173.864 174.700 0.269 0.000 1.093 2 T CA -0.883 61.244 62.100 0.045 0.000 1.002 2 T CB 1.371 70.258 68.868 0.032 0.000 1.127 2 T HN 0.928 nan 8.240 nan 0.000 0.488 3 F N -0.366 119.636 119.950 0.086 0.000 2.629 3 F HA 0.873 5.400 4.527 0.000 0.000 0.316 3 F C -1.783 173.985 175.800 -0.053 0.000 1.081 3 F CA -1.580 56.325 58.000 -0.158 0.000 0.954 3 F CB 1.201 39.844 39.000 -0.596 0.000 1.337 3 F HN 0.463 nan 8.300 nan 0.000 0.474 4 V N 2.659 122.561 119.914 -0.021 0.000 2.370 4 V HA 0.725 4.845 4.120 -0.000 0.000 0.283 4 V C 0.481 176.606 176.094 0.051 0.000 1.023 4 V CA -0.451 61.807 62.300 -0.070 0.000 0.857 4 V CB 0.620 32.456 31.823 0.022 0.000 0.985 4 V HN 1.161 nan 8.190 nan 0.000 0.443 5 A N 4.185 126.970 122.820 -0.058 0.000 2.280 5 A HA 0.380 4.700 4.320 -0.000 0.000 0.268 5 A C 1.492 179.133 177.584 0.095 0.000 1.111 5 A CA -0.024 52.076 52.037 0.104 0.000 0.814 5 A CB 0.201 19.233 19.000 0.053 0.000 1.093 5 A HN 0.916 nan 8.150 nan 0.000 0.498 6 K N -0.308 120.156 120.400 0.107 0.000 2.074 6 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 6 K C 0.894 177.531 176.600 0.063 0.000 1.048 6 K CA 2.231 58.567 56.287 0.082 0.000 0.926 6 K CB -0.199 32.350 32.500 0.081 0.000 0.713 6 K HN 0.844 nan 8.250 nan 0.000 0.444 7 D N -1.673 118.761 120.400 0.058 0.000 2.336 7 D HA 0.036 4.676 4.640 -0.000 0.000 0.229 7 D C 0.985 177.311 176.300 0.042 0.000 1.061 7 D CA 0.831 54.861 54.000 0.049 0.000 0.875 7 D CB 0.360 41.191 40.800 0.052 0.000 0.904 7 D HN 0.474 nan 8.370 nan 0.000 0.525 8 G N -0.748 108.074 108.800 0.036 0.000 2.195 8 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.224 8 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.224 8 G C 0.378 175.283 174.900 0.007 0.000 0.990 8 G CA 0.105 45.220 45.100 0.025 0.000 0.639 8 G HN 0.420 nan 8.290 nan 0.000 0.514 9 T N 1.785 116.340 114.554 0.002 0.000 2.799 9 T HA 0.388 4.738 4.350 -0.000 0.000 0.296 9 T C 0.427 175.072 174.700 -0.092 0.000 0.947 9 T CA 0.455 62.546 62.100 -0.016 0.000 1.141 9 T CB 1.315 70.190 68.868 0.011 0.000 0.891 9 T HN 0.499 nan 8.240 nan 0.000 0.533 10 Q N 4.049 123.804 119.800 -0.075 0.000 2.296 10 Q HA 0.256 4.596 4.340 -0.000 0.000 0.262 10 Q C -0.787 175.126 176.000 -0.144 0.000 0.981 10 Q CA -0.393 55.334 55.803 -0.127 0.000 0.905 10 Q CB 0.369 29.082 28.738 -0.041 0.000 1.186 10 Q HN 0.485 nan 8.270 nan 0.000 0.399 11 I N 4.858 125.224 120.570 -0.339 0.000 2.378 11 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 11 I C -0.518 175.639 176.117 0.067 0.000 0.992 11 I CA -0.755 60.426 61.300 -0.198 0.000 1.154 11 I CB 0.867 38.538 38.000 -0.547 0.000 1.315 11 I HN 0.710 nan 8.210 nan 0.000 0.448 12 Y N 8.333 128.707 120.300 0.123 0.000 2.299 12 Y HA 0.514 5.064 4.550 -0.000 0.000 0.326 12 Y C -0.704 175.417 175.900 0.368 0.000 1.164 12 Y CA -0.290 57.910 58.100 0.166 0.000 1.234 12 Y CB 0.859 39.373 38.460 0.090 0.000 1.219 12 Y HN 0.423 nan 8.280 nan 0.000 0.497 13 F N 2.518 122.133 119.950 -0.557 0.000 2.645 13 F HA 0.693 5.220 4.527 -0.000 0.000 0.310 13 F C -2.025 173.452 175.800 -0.538 0.000 1.102 13 F CA -1.588 56.236 58.000 -0.294 0.000 0.952 13 F CB 1.337 40.381 39.000 0.073 0.000 1.326 13 F HN 0.288 nan 8.300 nan 0.000 0.456 14 K N 1.018 121.338 120.400 -0.134 0.000 2.207 14 K HA 0.470 4.790 4.320 -0.000 0.000 0.255 14 K C -1.826 174.763 176.600 -0.019 0.000 0.941 14 K CA -0.926 55.212 56.287 -0.248 0.000 0.825 14 K CB 1.980 34.172 32.500 -0.513 0.000 1.119 14 K HN 0.680 nan 8.250 nan 0.000 0.430 15 D N 2.452 122.888 120.400 0.059 0.000 2.473 15 D HA 0.239 4.879 4.640 -0.000 0.000 0.253 15 D C -1.475 175.046 176.300 0.368 0.000 1.233 15 D CA -0.400 53.736 54.000 0.226 0.000 0.908 15 D CB 0.615 41.626 40.800 0.352 0.000 1.170 15 D HN 0.310 nan 8.370 nan 0.000 0.558 16 W N 3.083 124.458 121.300 0.126 0.000 2.666 16 W HA 0.665 5.325 4.660 -0.000 0.000 0.334 16 W C 0.904 177.480 176.519 0.095 0.000 1.051 16 W CA -0.481 56.921 57.345 0.095 0.000 1.224 16 W CB 1.284 30.800 29.460 0.094 0.000 1.405 16 W HN 0.669 nan 8.180 nan 0.000 0.513 17 G N 1.367 110.330 108.800 0.270 0.000 2.693 17 G HA2 0.143 4.103 3.960 -0.000 0.000 0.226 17 G HA3 0.143 4.103 3.960 -0.000 0.000 0.226 17 G C -0.534 174.443 174.900 0.129 0.000 1.354 17 G CA -0.229 44.972 45.100 0.168 0.000 0.873 17 G HN 1.284 nan 8.290 nan 0.000 0.562 18 S N -1.218 114.534 115.700 0.087 0.000 2.579 18 S HA 1.085 5.555 4.470 -0.000 0.000 0.272 18 S C 0.399 175.010 174.600 0.019 0.000 1.141 18 S CA 0.622 58.853 58.200 0.052 0.000 0.843 18 S CB 1.753 64.969 63.200 0.026 0.000 1.122 18 S HN 3.159 nan 8.310 nan 0.000 0.468 19 G N 1.187 109.988 108.800 0.002 0.000 2.318 19 G HA2 0.070 4.030 3.960 -0.000 0.000 0.367 19 G HA3 0.070 4.030 3.960 -0.000 0.000 0.367 19 G C -1.573 173.332 174.900 0.009 0.000 1.260 19 G CA -1.063 44.010 45.100 -0.045 0.000 1.055 19 G HN 0.816 nan 8.290 nan 0.000 0.484 20 K N 1.699 122.107 120.400 0.013 0.000 2.448 20 K HA 0.303 4.623 4.320 -0.000 0.000 0.278 20 K C -2.206 174.494 176.600 0.167 0.000 1.009 20 K CA -0.678 55.666 56.287 0.095 0.000 0.995 20 K CB 1.053 33.640 32.500 0.145 0.000 0.917 20 K HN 0.317 nan 8.250 nan 0.000 0.481 21 P HA 0.160 nan 4.420 nan 0.000 0.284 21 P C -0.792 176.519 177.300 0.017 0.000 1.253 21 P CA -0.476 62.664 63.100 0.067 0.000 0.800 21 P CB 1.018 32.726 31.700 0.014 0.000 0.961 22 V N 4.592 124.492 119.914 -0.023 0.000 2.443 22 V HA 0.350 4.470 4.120 -0.000 0.000 0.293 22 V C 0.080 175.971 176.094 -0.339 0.000 1.021 22 V CA -0.620 61.541 62.300 -0.232 0.000 0.848 22 V CB 1.629 33.293 31.823 -0.265 0.000 0.998 22 V HN 0.468 nan 8.190 nan 0.000 0.424 23 L N 5.559 126.533 121.223 -0.416 0.000 2.298 23 L HA 0.669 5.009 4.340 -0.000 0.000 0.284 23 L C -1.272 175.324 176.870 -0.456 0.000 1.013 23 L CA -0.271 54.395 54.840 -0.290 0.000 0.824 23 L CB 1.015 42.970 42.059 -0.173 0.000 1.221 23 L HN 0.491 nan 8.230 nan 0.000 0.418 24 F N 2.926 122.683 119.950 -0.322 0.000 2.421 24 F HA 0.415 4.942 4.527 -0.000 0.000 0.337 24 F C 0.516 176.099 175.800 -0.362 0.000 1.105 24 F CA -0.308 57.270 58.000 -0.702 0.000 1.049 24 F CB 2.023 40.072 39.000 -1.585 0.000 1.139 24 F HN 0.334 nan 8.300 nan 0.000 0.479 25 S N 2.569 118.279 115.700 0.016 0.000 2.640 25 S HA 0.389 4.859 4.470 -0.000 0.000 0.320 25 S C -0.674 174.130 174.600 0.340 0.000 1.097 25 S CA -0.788 57.434 58.200 0.038 0.000 1.092 25 S CB -0.189 63.114 63.200 0.172 0.000 0.988 25 S HN 0.717 nan 8.310 nan 0.000 0.470 26 H N 2.597 121.813 119.070 0.245 0.000 2.581 26 H HA 0.742 5.298 4.556 -0.000 0.000 0.369 26 H C 0.902 176.278 175.328 0.080 0.000 1.351 26 H CA -0.079 56.097 56.048 0.213 0.000 1.434 26 H CB -0.074 29.652 29.762 -0.060 0.000 1.558 26 H HN 0.597 nan 8.280 nan 0.000 0.608 27 G N -1.307 107.689 108.800 0.327 0.000 2.543 27 G HA2 0.164 4.124 3.960 -0.000 0.000 0.290 27 G HA3 0.164 4.124 3.960 -0.000 0.000 0.290 27 G C -1.222 173.786 174.900 0.180 0.000 1.310 27 G CA -1.041 44.187 45.100 0.212 0.000 1.025 27 G HN 0.752 nan 8.290 nan 0.000 0.502 28 W N 0.095 121.367 121.300 -0.046 0.000 2.210 28 W HA 0.373 5.033 4.660 -0.000 0.000 0.330 28 W C 0.954 177.445 176.519 -0.047 0.000 1.334 28 W CA 0.209 57.515 57.345 -0.065 0.000 1.227 28 W CB -0.117 29.425 29.460 0.138 0.000 1.178 28 W HN 0.509 nan 8.180 nan 0.000 0.560 29 L N 2.414 123.441 121.223 -0.327 0.000 3.495 29 L HA -0.351 3.989 4.340 -0.000 0.000 0.412 29 L C 0.772 177.574 176.870 -0.112 0.000 0.717 29 L CA 0.657 55.334 54.840 -0.271 0.000 2.795 29 L CB -1.766 39.957 42.059 -0.560 0.000 0.936 29 L HN 0.473 nan 8.230 nan 0.000 0.674 30 L N -0.041 121.086 121.223 -0.160 0.000 2.874 30 L HA 0.596 4.936 4.340 -0.000 0.000 0.229 30 L C 0.235 176.782 176.870 -0.538 0.000 1.200 30 L CA 0.089 54.779 54.840 -0.251 0.000 0.976 30 L CB 0.436 42.373 42.059 -0.204 0.000 1.887 30 L HN 0.242 nan 8.230 nan 0.000 0.543 31 D N -2.245 117.716 120.400 -0.731 0.000 2.946 31 D HA 0.228 4.868 4.640 -0.000 0.000 0.337 31 D C 0.153 176.117 176.300 -0.560 0.000 1.332 31 D CA -0.021 53.379 54.000 -1.000 0.000 0.935 31 D CB 0.731 41.300 40.800 -0.385 0.000 1.440 31 D HN 0.402 nan 8.370 nan 0.000 0.540 32 A N -0.407 122.302 122.820 -0.185 0.000 2.070 32 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 32 A C 1.294 178.870 177.584 -0.013 0.000 1.159 32 A CA 1.874 53.950 52.037 0.066 0.000 0.656 32 A CB -0.898 18.199 19.000 0.162 0.000 0.800 32 A HN 0.500 nan 8.150 nan 0.000 0.453 33 D N -0.001 120.339 120.400 -0.100 0.000 2.263 33 D HA -0.160 4.480 4.640 -0.000 0.000 0.208 33 D C 1.944 178.152 176.300 -0.153 0.000 0.971 33 D CA 1.517 55.455 54.000 -0.102 0.000 0.867 33 D CB -0.450 40.296 40.800 -0.090 0.000 0.929 33 D HN 0.800 nan 8.370 nan 0.000 0.492 34 M N -2.446 116.982 119.600 -0.286 0.000 2.446 34 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 34 M C 1.154 177.165 176.300 -0.480 0.000 1.066 34 M CA 1.225 56.269 55.300 -0.427 0.000 1.087 34 M CB -0.476 31.731 32.600 -0.655 0.000 1.406 34 M HN -0.029 nan 8.290 nan 0.000 0.459 35 W N 2.025 123.190 121.300 -0.224 0.000 3.278 35 W HA 0.143 4.803 4.660 -0.000 0.000 0.308 35 W C 2.071 178.398 176.519 -0.321 0.000 1.253 35 W CA 0.076 57.197 57.345 -0.374 0.000 1.759 35 W CB -0.010 29.071 29.460 -0.631 0.000 1.093 35 W HN 0.437 nan 8.180 nan 0.000 0.648 36 E N 0.048 120.223 120.200 -0.042 0.000 2.130 36 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 36 E C 1.180 177.759 176.600 -0.035 0.000 0.998 36 E CA 1.514 57.869 56.400 -0.075 0.000 0.806 36 E CB -1.051 28.555 29.700 -0.156 0.000 0.738 36 E HN 0.384 nan 8.360 nan 0.000 0.459 37 Y N 1.254 121.602 120.300 0.080 0.000 2.263 37 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 37 Y C 2.550 178.528 175.900 0.131 0.000 1.130 37 Y CA 1.286 59.447 58.100 0.103 0.000 1.179 37 Y CB -0.212 38.275 38.460 0.046 0.000 0.998 37 Y HN 0.018 nan 8.280 nan 0.000 0.532 38 Q N -0.281 119.648 119.800 0.216 0.000 2.119 38 Q HA -0.150 4.190 4.340 -0.000 0.000 0.201 38 Q C 2.235 178.342 176.000 0.179 0.000 0.972 38 Q CA 1.579 57.481 55.803 0.165 0.000 0.847 38 Q CB -0.371 28.414 28.738 0.079 0.000 0.903 38 Q HN 0.524 nan 8.270 nan 0.000 0.433 39 M N -0.095 119.527 119.600 0.037 0.000 2.086 39 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 39 M C 2.143 178.681 176.300 0.396 0.000 1.067 39 M CA 1.397 56.799 55.300 0.169 0.000 1.116 39 M CB -0.277 32.325 32.600 0.003 0.000 1.348 39 M HN 0.186 nan 8.290 nan 0.000 0.407 40 E N 0.157 120.597 120.200 0.399 0.000 2.051 40 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 40 E C 1.903 178.666 176.600 0.271 0.000 0.991 40 E CA 1.572 58.154 56.400 0.304 0.000 0.799 40 E CB -0.370 29.453 29.700 0.205 0.000 0.748 40 E HN 0.537 nan 8.360 nan 0.000 0.449 41 Y N 1.165 121.580 120.300 0.191 0.000 2.081 41 Y HA -0.238 4.312 4.550 -0.000 0.000 0.280 41 Y C 2.351 178.367 175.900 0.193 0.000 1.163 41 Y CA 2.119 60.324 58.100 0.175 0.000 1.135 41 Y CB -0.310 38.255 38.460 0.175 0.000 0.970 41 Y HN 0.007 nan 8.280 nan 0.000 0.498 42 L N -1.546 119.911 121.223 0.389 0.000 2.095 42 L HA -0.161 4.179 4.340 -0.000 0.000 0.204 42 L C 2.460 179.527 176.870 0.328 0.000 1.080 42 L CA 1.280 56.327 54.840 0.344 0.000 0.759 42 L CB -0.683 41.585 42.059 0.349 0.000 0.914 42 L HN 0.030 nan 8.230 nan 0.000 0.439 43 S N -0.235 115.647 115.700 0.304 0.000 2.447 43 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 43 S C 2.019 176.701 174.600 0.136 0.000 1.006 43 S CA 1.375 59.726 58.200 0.251 0.000 0.957 43 S CB -0.182 63.201 63.200 0.304 0.000 0.773 43 S HN 0.587 nan 8.310 nan 0.000 0.507 44 S N 0.661 116.416 115.700 0.091 0.000 2.593 44 S HA 0.196 4.666 4.470 -0.000 0.000 0.217 44 S C 1.014 175.607 174.600 -0.012 0.000 0.966 44 S CA -0.170 58.041 58.200 0.018 0.000 0.914 44 S CB -0.020 63.176 63.200 -0.006 0.000 0.776 44 S HN 0.330 nan 8.310 nan 0.000 0.523 45 R N 0.364 120.878 120.500 0.025 0.000 2.652 45 R HA 0.391 4.731 4.340 -0.000 0.000 0.372 45 R C 0.962 177.289 176.300 0.044 0.000 1.104 45 R CA 0.295 56.410 56.100 0.026 0.000 1.072 45 R CB 0.530 30.828 30.300 -0.003 0.000 1.367 45 R HN 0.467 nan 8.270 nan 0.000 0.577 46 G N -0.019 108.771 108.800 -0.018 0.000 2.141 46 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.231 46 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.231 46 G C -0.395 174.277 174.900 -0.380 0.000 0.984 46 G CA -0.304 44.680 45.100 -0.193 0.000 0.660 46 G HN 0.271 nan 8.290 nan 0.000 0.525 47 Y N -0.431 119.910 120.300 0.069 0.000 2.487 47 Y HA 0.721 5.271 4.550 -0.000 0.000 0.337 47 Y C 0.732 176.700 175.900 0.113 0.000 1.076 47 Y CA -1.101 57.051 58.100 0.086 0.000 1.115 47 Y CB 1.205 39.730 38.460 0.109 0.000 1.235 47 Y HN 0.154 nan 8.280 nan 0.000 0.468 48 R N 1.453 122.105 120.500 0.255 0.000 2.265 48 R HA 0.460 4.800 4.340 -0.000 0.000 0.319 48 R C -1.128 175.317 176.300 0.240 0.000 1.006 48 R CA -0.357 55.872 56.100 0.214 0.000 0.880 48 R CB 0.604 30.988 30.300 0.141 0.000 1.077 48 R HN 0.859 nan 8.270 nan 0.000 0.454 49 T N 2.167 116.887 114.554 0.277 0.000 2.829 49 T HA 0.585 4.935 4.350 -0.000 0.000 0.280 49 T C -0.168 174.644 174.700 0.185 0.000 0.999 49 T CA -0.787 61.481 62.100 0.281 0.000 0.983 49 T CB 1.312 70.414 68.868 0.389 0.000 0.968 49 T HN 0.400 nan 8.240 nan 0.000 0.446 50 I N 1.917 122.588 120.570 0.169 0.000 2.498 50 I HA 0.724 4.894 4.170 -0.000 0.000 0.290 50 I C -0.258 175.960 176.117 0.168 0.000 1.032 50 I CA -0.838 60.539 61.300 0.128 0.000 1.073 50 I CB 2.107 40.154 38.000 0.077 0.000 1.251 50 I HN 1.045 nan 8.210 nan 0.000 0.426 51 A N 5.767 128.673 122.820 0.143 0.000 2.427 51 A HA 0.849 5.169 4.320 -0.000 0.000 0.298 51 A C -1.039 176.720 177.584 0.292 0.000 1.036 51 A CA -0.490 51.649 52.037 0.170 0.000 0.701 51 A CB 0.851 19.884 19.000 0.056 0.000 1.250 51 A HN 0.576 nan 8.150 nan 0.000 0.412 52 F N 0.016 120.122 119.950 0.259 0.000 2.497 52 F HA 0.812 5.339 4.527 -0.000 0.000 0.331 52 F C -0.688 175.362 175.800 0.418 0.000 1.060 52 F CA -1.432 56.765 58.000 0.329 0.000 0.989 52 F CB 0.904 40.065 39.000 0.268 0.000 1.245 52 F HN 0.321 nan 8.300 nan 0.000 0.486 53 D N 1.716 122.419 120.400 0.505 0.000 2.317 53 D HA 0.205 4.845 4.640 -0.000 0.000 0.234 53 D C -0.050 176.602 176.300 0.587 0.000 1.112 53 D CA -0.308 53.957 54.000 0.441 0.000 0.840 53 D CB 1.145 42.156 40.800 0.351 0.000 1.078 53 D HN 0.611 nan 8.370 nan 0.000 0.486 54 R N 2.184 123.035 120.500 0.586 0.000 2.697 54 R HA -0.026 4.314 4.340 -0.000 0.000 0.265 54 R C 0.413 176.991 176.300 0.463 0.000 1.009 54 R CA -0.454 55.910 56.100 0.440 0.000 1.099 54 R CB 0.615 30.866 30.300 -0.083 0.000 0.965 54 R HN 0.481 nan 8.270 nan 0.000 0.428 55 R N 2.633 123.351 120.500 0.363 0.000 2.566 55 R HA 0.017 4.357 4.340 -0.000 0.000 0.273 55 R C 0.708 177.205 176.300 0.328 0.000 0.981 55 R CA 0.584 56.864 56.100 0.300 0.000 1.091 55 R CB -0.022 30.447 30.300 0.281 0.000 0.924 55 R HN 0.895 nan 8.270 nan 0.000 0.411 56 G N 1.303 110.188 108.800 0.142 0.000 2.179 56 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 56 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 56 G C -0.330 174.302 174.900 -0.446 0.000 0.977 56 G CA 0.301 45.332 45.100 -0.114 0.000 0.641 56 G HN 0.557 nan 8.290 nan 0.000 0.533 57 F N -0.289 119.710 119.950 0.082 0.000 2.579 57 F HA 0.635 5.162 4.527 0.000 0.000 0.324 57 F C 1.453 177.253 175.800 0.000 0.000 1.058 57 F CA 0.334 58.358 58.000 0.041 0.000 0.944 57 F CB 1.348 40.415 39.000 0.111 0.000 1.245 57 F HN 0.716 nan 8.300 nan 0.000 0.477 58 G N 1.887 110.737 108.800 0.083 0.000 2.685 58 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.329 58 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.329 58 G C 0.916 175.778 174.900 -0.063 0.000 1.271 58 G CA 0.858 45.941 45.100 -0.029 0.000 1.003 58 G HN 0.693 nan 8.290 nan 0.000 0.549 59 R N 0.791 121.226 120.500 -0.109 0.000 2.334 59 R HA 0.422 4.762 4.340 -0.000 0.000 0.216 59 R C 0.998 177.301 176.300 0.005 0.000 0.905 59 R CA 0.456 56.462 56.100 -0.156 0.000 1.064 59 R CB 0.364 30.353 30.300 -0.520 0.000 1.046 59 R HN 0.300 nan 8.270 nan 0.000 0.508 60 S N 0.855 116.609 115.700 0.090 0.000 2.603 60 S HA 0.076 4.546 4.470 -0.000 0.000 0.268 60 S C -0.074 174.561 174.600 0.058 0.000 1.317 60 S CA -0.615 57.657 58.200 0.120 0.000 1.012 60 S CB 0.789 64.102 63.200 0.188 0.000 0.926 60 S HN 0.080 nan 8.310 nan 0.000 0.539 61 D N 1.587 122.015 120.400 0.046 0.000 2.362 61 D HA 0.085 4.725 4.640 -0.000 0.000 0.238 61 D C 0.066 176.387 176.300 0.036 0.000 1.212 61 D CA 0.479 54.497 54.000 0.030 0.000 0.902 61 D CB 0.295 41.109 40.800 0.024 0.000 1.180 61 D HN 0.422 nan 8.370 nan 0.000 0.445 62 Q N 1.180 120.996 119.800 0.027 0.000 2.788 62 Q HA 0.274 4.614 4.340 -0.000 0.000 0.285 62 Q C -2.088 173.952 176.000 0.065 0.000 1.063 62 Q CA -1.513 54.304 55.803 0.022 0.000 0.958 62 Q CB 1.275 30.008 28.738 -0.010 0.000 1.211 62 Q HN 0.249 nan 8.270 nan 0.000 0.478 63 P HA -0.120 nan 4.420 nan 0.000 0.271 63 P C 0.235 177.623 177.300 0.146 0.000 1.216 63 P CA -0.276 62.894 63.100 0.116 0.000 0.776 63 P CB 1.130 32.889 31.700 0.098 0.000 0.881 64 W N 3.608 124.912 121.300 0.006 0.000 2.363 64 W HA -0.106 4.554 4.660 0.000 0.000 0.296 64 W C 0.159 176.681 176.519 0.006 0.000 1.212 64 W CA 1.766 59.112 57.345 0.002 0.000 1.260 64 W CB -0.015 29.443 29.460 -0.004 0.000 1.131 64 W HN 0.388 nan 8.180 nan 0.000 0.530 65 T N -3.174 111.426 114.554 0.077 0.000 2.944 65 T HA 0.530 4.880 4.350 -0.000 0.000 0.284 65 T C 0.898 175.579 174.700 -0.032 0.000 1.010 65 T CA 0.276 62.365 62.100 -0.019 0.000 1.025 65 T CB 1.506 70.419 68.868 0.074 0.000 1.079 65 T HN 0.451 nan 8.240 nan 0.000 0.516 66 G N 1.286 110.039 108.800 -0.078 0.000 2.143 66 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.249 66 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.249 66 G C 0.111 174.909 174.900 -0.171 0.000 0.981 66 G CA -0.254 44.790 45.100 -0.093 0.000 0.665 66 G HN 0.827 nan 8.290 nan 0.000 0.528 67 N N 1.933 120.527 118.700 -0.177 0.000 3.245 67 N HA 0.385 5.125 4.740 -0.000 0.000 0.296 67 N C -0.235 174.960 175.510 -0.526 0.000 1.254 67 N CA 1.030 53.982 53.050 -0.164 0.000 1.190 67 N CB 0.333 38.829 38.487 0.015 0.000 1.460 67 N HN 0.869 nan 8.380 nan 0.000 0.538 68 D N -2.669 117.078 120.400 -1.088 0.000 2.609 68 D HA 0.139 4.779 4.640 -0.000 0.000 0.239 68 D C 0.342 175.978 176.300 -1.107 0.000 1.229 68 D CA -0.723 52.768 54.000 -0.849 0.000 0.808 68 D CB 0.361 40.934 40.800 -0.378 0.000 1.448 68 D HN -0.174 nan 8.370 nan 0.000 0.433 69 Y N 0.353 120.423 120.300 -0.382 0.000 2.224 69 Y HA -0.124 4.426 4.550 -0.000 0.000 0.289 69 Y C 1.647 177.559 175.900 0.021 0.000 1.146 69 Y CA 1.518 59.608 58.100 -0.016 0.000 1.182 69 Y CB -0.281 38.318 38.460 0.231 0.000 0.983 69 Y HN 0.470 nan 8.280 nan 0.000 0.524 70 D N -1.061 119.390 120.400 0.085 0.000 2.117 70 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 70 D C 2.104 178.453 176.300 0.081 0.000 0.987 70 D CA 1.918 55.971 54.000 0.089 0.000 0.829 70 D CB -0.495 40.320 40.800 0.023 0.000 0.961 70 D HN 0.283 nan 8.370 nan 0.000 0.460 71 T N 0.681 115.207 114.554 -0.047 0.000 2.812 71 T HA -0.090 4.260 4.350 -0.000 0.000 0.264 71 T C 1.697 176.485 174.700 0.145 0.000 1.042 71 T CA 0.504 62.606 62.100 0.002 0.000 1.140 71 T CB -0.286 68.522 68.868 -0.100 0.000 0.870 71 T HN 0.028 nan 8.240 nan 0.000 0.445 72 F N 1.996 122.011 119.950 0.109 0.000 2.161 72 F HA 0.046 4.572 4.527 -0.000 0.000 0.300 72 F C 2.675 178.561 175.800 0.144 0.000 1.089 72 F CA 0.167 58.238 58.000 0.119 0.000 1.282 72 F CB -1.427 37.637 39.000 0.105 0.000 1.010 72 F HN 0.164 nan 8.300 nan 0.000 0.485 73 A N -0.131 122.932 122.820 0.404 0.000 1.930 73 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 73 A C 1.953 179.717 177.584 0.300 0.000 1.175 73 A CA 1.819 54.080 52.037 0.374 0.000 0.627 73 A CB -0.736 18.507 19.000 0.405 0.000 0.815 73 A HN 0.245 nan 8.150 nan 0.000 0.443 74 D N 0.245 120.809 120.400 0.274 0.000 2.178 74 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 74 D C 1.231 177.582 176.300 0.085 0.000 0.974 74 D CA 1.092 55.220 54.000 0.214 0.000 0.841 74 D CB -0.347 40.587 40.800 0.222 0.000 0.953 74 D HN 0.351 nan 8.370 nan 0.000 0.478 75 D N 0.403 120.870 120.400 0.111 0.000 2.104 75 D HA -0.107 4.533 4.640 -0.000 0.000 0.194 75 D C 2.258 178.488 176.300 -0.115 0.000 0.994 75 D CA 0.498 54.550 54.000 0.086 0.000 0.830 75 D CB -0.262 40.605 40.800 0.110 0.000 0.959 75 D HN 0.262 nan 8.370 nan 0.000 0.452 76 I N 1.095 121.515 120.570 -0.250 0.000 2.226 76 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 76 I C 2.477 178.271 176.117 -0.539 0.000 1.100 76 I CA 1.038 62.040 61.300 -0.496 0.000 1.374 76 I CB -0.260 37.481 38.000 -0.432 0.000 1.057 76 I HN -0.068 nan 8.210 nan 0.000 0.413 77 A N 0.234 122.821 122.820 -0.388 0.000 1.892 77 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 77 A C 2.264 179.652 177.584 -0.327 0.000 1.188 77 A CA 1.899 53.717 52.037 -0.366 0.000 0.631 77 A CB -0.679 17.946 19.000 -0.625 0.000 0.822 77 A HN 0.512 nan 8.150 nan 0.000 0.447 78 Q N -1.419 118.208 119.800 -0.288 0.000 2.123 78 Q HA -0.091 4.249 4.340 -0.000 0.000 0.199 78 Q C 2.114 177.692 176.000 -0.704 0.000 0.966 78 Q CA 1.193 56.802 55.803 -0.323 0.000 0.845 78 Q CB -0.285 28.392 28.738 -0.101 0.000 0.907 78 Q HN 0.600 nan 8.270 nan 0.000 0.439 79 L N 0.958 121.610 121.223 -0.953 0.000 2.012 79 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 79 L C 1.983 178.463 176.870 -0.650 0.000 1.073 79 L CA 1.647 55.805 54.840 -1.136 0.000 0.748 79 L CB -0.426 41.106 42.059 -0.877 0.000 0.891 79 L HN 0.167 nan 8.230 nan 0.000 0.431 80 I N -0.571 119.694 120.570 -0.507 0.000 2.226 80 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 80 I C 2.426 178.392 176.117 -0.250 0.000 1.100 80 I CA 1.526 62.614 61.300 -0.353 0.000 1.374 80 I CB -0.277 37.508 38.000 -0.357 0.000 1.057 80 I HN 0.380 nan 8.210 nan 0.000 0.413 81 E N -0.465 119.594 120.200 -0.235 0.000 2.072 81 E HA -0.280 4.070 4.350 -0.000 0.000 0.191 81 E C 2.039 178.552 176.600 -0.144 0.000 0.985 81 E CA 1.165 57.475 56.400 -0.150 0.000 0.801 81 E CB -0.155 29.480 29.700 -0.107 0.000 0.750 81 E HN 0.493 nan 8.360 nan 0.000 0.452 82 H N 0.690 119.566 119.070 -0.322 0.000 2.319 82 H HA -0.105 4.451 4.556 -0.000 0.000 0.297 82 H C 1.686 176.900 175.328 -0.191 0.000 1.097 82 H CA 1.673 57.553 56.048 -0.280 0.000 1.285 82 H CB -0.041 29.433 29.762 -0.480 0.000 1.368 82 H HN 0.064 nan 8.280 nan 0.000 0.495 83 L N -0.573 120.497 121.223 -0.254 0.000 2.567 83 L HA 0.049 4.389 4.340 -0.000 0.000 0.225 83 L C 0.489 177.270 176.870 -0.149 0.000 1.119 83 L CA 0.545 55.258 54.840 -0.212 0.000 0.871 83 L CB 0.090 42.050 42.059 -0.165 0.000 1.036 83 L HN 0.319 nan 8.230 nan 0.000 0.459 84 D N 1.314 121.629 120.400 -0.143 0.000 2.699 84 D HA -0.184 4.456 4.640 -0.000 0.000 0.239 84 D C -0.113 176.142 176.300 -0.076 0.000 1.136 84 D CA 0.539 54.481 54.000 -0.096 0.000 0.668 84 D CB -0.981 39.772 40.800 -0.078 0.000 1.060 84 D HN 0.144 nan 8.370 nan 0.000 0.429 85 L N -0.070 121.098 121.223 -0.092 0.000 2.417 85 L HA 0.330 4.670 4.340 -0.000 0.000 0.268 85 L C 1.181 178.025 176.870 -0.042 0.000 1.158 85 L CA 0.185 54.984 54.840 -0.069 0.000 0.819 85 L CB 0.757 42.760 42.059 -0.094 0.000 1.112 85 L HN -0.051 nan 8.230 nan 0.000 0.458 86 K N 0.942 121.328 120.400 -0.024 0.000 2.482 86 K HA 0.305 4.625 4.320 -0.000 0.000 0.257 86 K C -0.641 175.960 176.600 0.000 0.000 0.969 86 K CA -0.878 55.405 56.287 -0.007 0.000 0.842 86 K CB 1.680 34.177 32.500 -0.005 0.000 1.359 86 K HN 0.367 nan 8.250 nan 0.000 0.441 87 E N -0.011 120.195 120.200 0.009 0.000 2.328 87 E HA -0.183 4.166 4.350 -0.000 0.000 0.233 87 E C -0.595 176.013 176.600 0.013 0.000 1.219 87 E CA 0.552 56.960 56.400 0.014 0.000 0.717 87 E CB -1.397 28.311 29.700 0.013 0.000 1.210 87 E HN 0.355 nan 8.360 nan 0.000 0.381 88 V N 0.761 120.677 119.914 0.003 0.000 2.555 88 V HA 0.137 4.257 4.120 -0.000 0.000 0.286 88 V C 0.438 176.522 176.094 -0.017 0.000 1.044 88 V CA 0.282 62.569 62.300 -0.021 0.000 1.026 88 V CB 1.399 33.186 31.823 -0.060 0.000 0.981 88 V HN 0.233 nan 8.190 nan 0.000 0.480 89 T N 8.991 123.519 114.554 -0.044 0.000 2.727 89 T HA 0.443 4.793 4.350 -0.000 0.000 0.298 89 T C -0.139 174.469 174.700 -0.153 0.000 0.942 89 T CA -0.069 62.004 62.100 -0.045 0.000 0.997 89 T CB 0.250 69.104 68.868 -0.023 0.000 0.917 89 T HN 0.563 nan 8.240 nan 0.000 0.487 90 L N 3.965 125.126 121.223 -0.103 0.000 2.305 90 L HA 0.575 4.915 4.340 -0.000 0.000 0.281 90 L C -0.333 176.411 176.870 -0.210 0.000 1.085 90 L CA -0.770 53.976 54.840 -0.156 0.000 0.813 90 L CB 1.040 43.072 42.059 -0.045 0.000 1.157 90 L HN 0.307 nan 8.230 nan 0.000 0.436 91 V N 2.297 122.007 119.914 -0.341 0.000 2.482 91 V HA 0.611 4.731 4.120 -0.000 0.000 0.295 91 V C 0.285 176.293 176.094 -0.144 0.000 1.026 91 V CA -0.521 61.584 62.300 -0.325 0.000 0.856 91 V CB 1.565 32.994 31.823 -0.657 0.000 1.001 91 V HN 0.862 nan 8.190 nan 0.000 0.424 92 G N 3.232 112.057 108.800 0.043 0.000 2.470 92 G HA2 0.664 4.624 3.960 -0.000 0.000 0.320 92 G HA3 0.664 4.624 3.960 -0.000 0.000 0.320 92 G C -1.525 173.569 174.900 0.323 0.000 1.245 92 G CA -0.507 44.702 45.100 0.181 0.000 0.935 92 G HN 0.482 nan 8.290 nan 0.000 0.476 93 F N 3.227 123.362 119.950 0.309 0.000 2.443 93 F HA 0.633 5.160 4.527 -0.000 0.000 0.335 93 F C 0.951 176.759 175.800 0.012 0.000 1.104 93 F CA 0.391 58.455 58.000 0.106 0.000 1.013 93 F CB 1.919 40.892 39.000 -0.046 0.000 1.136 93 F HN 0.822 nan 8.300 nan 0.000 0.470 94 S N 4.589 119.711 115.700 -0.962 0.000 4.112 94 S HA -0.399 4.071 4.470 -0.000 0.000 0.602 94 S C 1.574 175.974 174.600 -0.334 0.000 1.939 94 S CA 2.336 60.081 58.200 -0.759 0.000 4.230 94 S CB -1.484 61.114 63.200 -1.003 0.000 0.245 94 S HN 1.091 nan 8.310 nan 0.000 0.530 95 M N 1.083 120.555 119.600 -0.214 0.000 2.358 95 M HA 0.158 4.638 4.480 -0.000 0.000 0.264 95 M C 1.817 178.184 176.300 0.110 0.000 1.064 95 M CA 2.352 57.666 55.300 0.024 0.000 1.093 95 M CB -0.977 31.744 32.600 0.202 0.000 1.401 95 M HN 0.506 nan 8.290 nan 0.000 0.440 96 G N 0.230 109.036 108.800 0.010 0.000 2.598 96 G HA2 0.083 4.043 3.960 -0.000 0.000 0.215 96 G HA3 0.083 4.043 3.960 -0.000 0.000 0.215 96 G C 1.408 176.342 174.900 0.057 0.000 1.131 96 G CA 0.478 45.613 45.100 0.058 0.000 0.785 96 G HN 0.635 nan 8.290 nan 0.000 0.539 97 G N 0.891 109.668 108.800 -0.038 0.000 2.432 97 G HA2 0.043 4.003 3.960 -0.000 0.000 0.219 97 G HA3 0.043 4.003 3.960 -0.000 0.000 0.219 97 G C 1.678 176.423 174.900 -0.258 0.000 1.135 97 G CA 1.210 46.241 45.100 -0.114 0.000 0.767 97 G HN 0.481 nan 8.290 nan 0.000 0.550 98 G N 1.370 109.950 108.800 -0.367 0.000 2.408 98 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 98 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 98 G C 1.456 176.263 174.900 -0.156 0.000 1.150 98 G CA 1.467 46.005 45.100 -0.937 0.000 0.776 98 G HN 0.543 nan 8.290 nan 0.000 0.542 99 D N 1.007 121.618 120.400 0.350 0.000 2.234 99 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 99 D C 2.565 179.049 176.300 0.306 0.000 0.962 99 D CA 1.215 55.508 54.000 0.487 0.000 0.855 99 D CB -0.848 40.291 40.800 0.564 0.000 0.951 99 D HN 0.408 nan 8.370 nan 0.000 0.500 100 V N -1.117 118.909 119.914 0.187 0.000 2.427 100 V HA 0.028 4.148 4.120 -0.000 0.000 0.248 100 V C 2.509 178.703 176.094 0.166 0.000 1.051 100 V CA 1.356 63.755 62.300 0.166 0.000 1.048 100 V CB -1.164 30.709 31.823 0.085 0.000 0.666 100 V HN 0.244 nan 8.190 nan 0.000 0.456 101 A N 0.994 123.845 122.820 0.051 0.000 1.873 101 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 101 A C 2.378 180.036 177.584 0.124 0.000 1.186 101 A CA 2.031 54.086 52.037 0.030 0.000 0.616 101 A CB -0.663 18.263 19.000 -0.124 0.000 0.823 101 A HN 0.521 nan 8.150 nan 0.000 0.442 102 R N -1.242 119.380 120.500 0.203 0.000 2.120 102 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 102 R C 1.841 178.293 176.300 0.253 0.000 1.123 102 R CA 1.858 58.121 56.100 0.272 0.000 0.975 102 R CB -1.052 29.491 30.300 0.404 0.000 0.866 102 R HN 0.645 nan 8.270 nan 0.000 0.446 103 Y N 0.320 120.733 120.300 0.188 0.000 2.114 103 Y HA -0.141 4.409 4.550 -0.000 0.000 0.284 103 Y C 1.764 177.773 175.900 0.182 0.000 1.143 103 Y CA 1.963 60.184 58.100 0.201 0.000 1.135 103 Y CB -0.383 38.137 38.460 0.099 0.000 0.980 103 Y HN 0.049 nan 8.280 nan 0.000 0.499 104 I N 0.497 121.014 120.570 -0.090 0.000 2.163 104 I HA -0.362 3.808 4.170 -0.000 0.000 0.243 104 I C 2.734 178.766 176.117 -0.141 0.000 1.085 104 I CA 1.441 62.633 61.300 -0.180 0.000 1.347 104 I CB -0.883 37.112 38.000 -0.008 0.000 1.044 104 I HN 0.369 nan 8.210 nan 0.000 0.408 105 A N 0.768 123.561 122.820 -0.045 0.000 1.908 105 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 105 A C 2.399 179.927 177.584 -0.093 0.000 1.181 105 A CA 1.713 53.727 52.037 -0.039 0.000 0.627 105 A CB -0.548 18.461 19.000 0.016 0.000 0.818 105 A HN 0.342 nan 8.150 nan 0.000 0.445 106 R N -1.943 118.490 120.500 -0.112 0.000 2.119 106 R HA 0.038 4.378 4.340 -0.000 0.000 0.222 106 R C 1.423 177.434 176.300 -0.481 0.000 1.088 106 R CA 1.245 57.191 56.100 -0.257 0.000 0.984 106 R CB -0.106 30.045 30.300 -0.248 0.000 0.884 106 R HN 0.669 nan 8.270 nan 0.000 0.447 107 H N -1.118 117.784 119.070 -0.281 0.000 2.986 107 H HA 0.256 4.812 4.556 -0.000 0.000 0.267 107 H C 0.873 176.030 175.328 -0.284 0.000 1.072 107 H CA 0.574 56.444 56.048 -0.297 0.000 1.202 107 H CB 1.215 30.732 29.762 -0.409 0.000 1.535 107 H HN 0.316 nan 8.280 nan 0.000 0.522 108 G N 1.153 109.828 108.800 -0.208 0.000 2.782 108 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.228 108 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.228 108 G C 0.611 175.424 174.900 -0.145 0.000 1.372 108 G CA 0.112 45.128 45.100 -0.141 0.000 0.862 108 G HN 0.374 nan 8.290 nan 0.000 0.547 109 S N -0.946 114.720 115.700 -0.056 0.000 2.575 109 S HA 0.578 5.048 4.470 -0.000 0.000 0.237 109 S C 2.065 176.679 174.600 0.024 0.000 0.975 109 S CA 0.922 59.121 58.200 -0.003 0.000 0.960 109 S CB 0.865 64.071 63.200 0.011 0.000 0.822 109 S HN 2.122 nan 8.310 nan 0.000 0.472 110 A N 2.777 125.607 122.820 0.016 0.000 1.940 110 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 110 A C 2.220 179.827 177.584 0.038 0.000 1.176 110 A CA 1.057 53.108 52.037 0.023 0.000 0.631 110 A CB -0.429 18.581 19.000 0.017 0.000 0.814 110 A HN 0.554 nan 8.150 nan 0.000 0.446 111 R N -1.039 119.502 120.500 0.068 0.000 2.310 111 R HA 0.206 4.546 4.340 -0.000 0.000 0.202 111 R C -0.751 175.591 176.300 0.070 0.000 0.933 111 R CA -0.065 56.076 56.100 0.068 0.000 1.054 111 R CB 0.269 30.620 30.300 0.086 0.000 0.985 111 R HN 0.304 nan 8.270 nan 0.000 0.489 112 V N 0.230 120.192 119.914 0.080 0.000 2.417 112 V HA 0.310 4.430 4.120 -0.000 0.000 0.291 112 V C 0.569 176.693 176.094 0.050 0.000 1.024 112 V CA -0.316 62.032 62.300 0.079 0.000 0.861 112 V CB 1.576 33.473 31.823 0.123 0.000 0.985 112 V HN 0.149 nan 8.190 nan 0.000 0.436 113 A N 3.435 126.278 122.820 0.039 0.000 2.044 113 A HA 0.723 5.043 4.320 -0.000 0.000 0.213 113 A C 0.985 178.592 177.584 0.039 0.000 1.169 113 A CA 0.858 52.909 52.037 0.024 0.000 0.724 113 A CB 0.155 19.159 19.000 0.006 0.000 0.840 113 A HN 1.253 nan 8.150 nan 0.000 0.463 114 G N -1.756 107.095 108.800 0.086 0.000 2.466 114 G HA2 0.499 4.459 3.960 -0.000 0.000 0.291 114 G HA3 0.499 4.459 3.960 -0.000 0.000 0.291 114 G C -2.149 172.864 174.900 0.187 0.000 1.460 114 G CA -0.278 44.936 45.100 0.190 0.000 0.791 114 G HN 0.759 nan 8.290 nan 0.000 0.505 115 L N 0.130 121.472 121.223 0.199 0.000 2.431 115 L HA 0.854 5.194 4.340 -0.000 0.000 0.266 115 L C -1.131 175.662 176.870 -0.129 0.000 0.978 115 L CA -0.835 54.026 54.840 0.036 0.000 0.822 115 L CB 2.268 44.346 42.059 0.032 0.000 1.310 115 L HN 0.540 nan 8.230 nan 0.000 0.409 116 V N 5.948 125.756 119.914 -0.176 0.000 2.531 116 V HA 0.516 4.636 4.120 -0.000 0.000 0.301 116 V C -0.499 175.530 176.094 -0.107 0.000 1.034 116 V CA -0.493 61.655 62.300 -0.254 0.000 0.865 116 V CB 1.706 33.350 31.823 -0.297 0.000 0.995 116 V HN 0.614 nan 8.190 nan 0.000 0.424 117 L N 6.076 127.255 121.223 -0.074 0.000 2.316 117 L HA 0.585 4.925 4.340 -0.000 0.000 0.280 117 L C -0.806 176.098 176.870 0.056 0.000 1.006 117 L CA -0.278 54.557 54.840 -0.008 0.000 0.836 117 L CB 1.412 43.458 42.059 -0.022 0.000 1.221 117 L HN 0.425 nan 8.230 nan 0.000 0.418 118 L N 3.429 124.728 121.223 0.126 0.000 2.298 118 L HA 0.459 4.799 4.340 -0.000 0.000 0.284 118 L C 1.126 178.076 176.870 0.134 0.000 1.013 118 L CA -0.603 54.387 54.840 0.250 0.000 0.824 118 L CB 1.587 43.833 42.059 0.312 0.000 1.221 118 L HN 0.872 nan 8.230 nan 0.000 0.418 119 G N 2.659 111.468 108.800 0.014 0.000 2.379 119 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.297 119 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.297 119 G C 0.413 175.150 174.900 -0.271 0.000 1.004 119 G CA 0.491 45.292 45.100 -0.498 0.000 0.921 119 G HN 0.852 nan 8.290 nan 0.000 0.511 120 A N -0.804 121.979 122.820 -0.062 0.000 2.340 120 A HA 0.704 5.024 4.320 -0.000 0.000 0.268 120 A C 1.692 179.210 177.584 -0.111 0.000 1.100 120 A CA 0.281 52.251 52.037 -0.111 0.000 0.803 120 A CB 1.024 19.972 19.000 -0.086 0.000 1.043 120 A HN 1.560 nan 8.150 nan 0.000 0.488 121 V N 0.268 120.029 119.914 -0.254 0.000 3.241 121 V HA -0.019 4.101 4.120 -0.000 0.000 0.269 121 V C 1.027 177.049 176.094 -0.119 0.000 1.151 121 V CA 1.316 63.434 62.300 -0.304 0.000 1.158 121 V CB -2.320 29.350 31.823 -0.255 0.000 0.764 121 V HN 0.893 nan 8.190 nan 0.000 0.508 122 T N -0.783 113.664 114.554 -0.178 0.000 2.900 122 T HA 0.292 4.642 4.350 -0.000 0.000 0.307 122 T C -1.233 173.448 174.700 -0.031 0.000 1.065 122 T CA -0.745 61.281 62.100 -0.124 0.000 1.105 122 T CB 0.872 69.614 68.868 -0.210 0.000 0.979 122 T HN 0.343 nan 8.240 nan 0.000 0.544 123 P HA 0.268 nan 4.420 nan 0.000 0.245 123 P C -0.211 177.146 177.300 0.096 0.000 1.206 123 P CA 0.136 63.254 63.100 0.030 0.000 0.781 123 P CB 0.076 31.755 31.700 -0.034 0.000 0.994 124 L N -2.345 118.907 121.223 0.049 0.000 2.700 124 L HA 0.361 4.701 4.340 -0.000 0.000 0.255 124 L C -0.536 176.463 176.870 0.215 0.000 0.933 124 L CA -0.853 54.010 54.840 0.039 0.000 0.920 124 L CB 0.644 42.507 42.059 -0.327 0.000 1.472 124 L HN -0.217 nan 8.230 nan 0.000 0.426 125 F N 1.668 121.684 119.950 0.109 0.000 2.536 125 F HA 0.557 5.084 4.527 0.000 0.000 0.278 125 F C 1.207 177.160 175.800 0.256 0.000 0.945 125 F CA 0.248 58.361 58.000 0.189 0.000 1.244 125 F CB 0.758 39.866 39.000 0.180 0.000 1.118 125 F HN 0.653 nan 8.300 nan 0.000 0.725 126 G N 1.179 110.098 108.800 0.198 0.000 2.572 126 G HA2 0.246 4.206 3.960 -0.000 0.000 0.261 126 G HA3 0.246 4.206 3.960 -0.000 0.000 0.261 126 G C -0.953 174.057 174.900 0.183 0.000 1.197 126 G CA -0.493 44.686 45.100 0.131 0.000 0.870 126 G HN 0.317 nan 8.290 nan 0.000 0.548 127 Q N 0.118 120.011 119.800 0.156 0.000 2.361 127 Q HA 0.193 4.533 4.340 -0.000 0.000 0.276 127 Q C -0.073 175.992 176.000 0.109 0.000 1.022 127 Q CA 0.400 56.290 55.803 0.145 0.000 0.898 127 Q CB 0.718 29.501 28.738 0.075 0.000 1.246 127 Q HN 0.272 nan 8.270 nan 0.000 0.410 128 K N 2.031 122.515 120.400 0.139 0.000 2.395 128 K HA 0.304 4.624 4.320 -0.000 0.000 0.245 128 K C -1.991 174.653 176.600 0.074 0.000 1.017 128 K CA -2.042 54.290 56.287 0.076 0.000 0.852 128 K CB 0.825 33.357 32.500 0.053 0.000 1.311 128 K HN 0.168 nan 8.250 nan 0.000 0.452 129 P HA -0.188 nan 4.420 nan 0.000 0.216 129 P C 0.367 177.695 177.300 0.046 0.000 1.153 129 P CA 1.591 64.709 63.100 0.030 0.000 0.858 129 P CB 0.161 31.868 31.700 0.013 0.000 0.789 130 D N -3.251 117.190 120.400 0.068 0.000 2.358 130 D HA -0.043 4.597 4.640 -0.000 0.000 0.224 130 D C -0.267 176.142 176.300 0.182 0.000 1.123 130 D CA -0.278 53.774 54.000 0.088 0.000 0.833 130 D CB -0.723 40.118 40.800 0.069 0.000 0.946 130 D HN 0.186 nan 8.370 nan 0.000 0.505 131 Y N 0.865 121.161 120.300 -0.008 0.000 2.501 131 Y HA 0.264 4.814 4.550 -0.000 0.000 0.331 131 Y C -1.974 173.927 175.900 0.002 0.000 0.950 131 Y CA -2.042 56.057 58.100 -0.001 0.000 1.120 131 Y CB 1.398 39.861 38.460 0.006 0.000 1.154 131 Y HN -0.155 nan 8.280 nan 0.000 0.630 132 P HA -0.213 nan 4.420 nan 0.000 0.222 132 P C 1.054 178.279 177.300 -0.125 0.000 1.147 132 P CA 1.249 64.315 63.100 -0.057 0.000 0.790 132 P CB 0.285 31.954 31.700 -0.051 0.000 0.780 133 Q N 0.193 119.825 119.800 -0.279 0.000 2.436 133 Q HA 0.026 4.366 4.340 -0.000 0.000 0.209 133 Q C 1.075 176.944 176.000 -0.218 0.000 0.965 133 Q CA 0.744 56.370 55.803 -0.295 0.000 0.910 133 Q CB -1.094 27.392 28.738 -0.420 0.000 0.980 133 Q HN 0.051 nan 8.270 nan 0.000 0.491 134 G N 1.228 109.948 108.800 -0.133 0.000 2.684 134 G HA2 0.310 4.270 3.960 -0.000 0.000 0.255 134 G HA3 0.310 4.270 3.960 -0.000 0.000 0.255 134 G C -0.498 174.456 174.900 0.091 0.000 1.219 134 G CA -0.541 44.651 45.100 0.153 0.000 0.901 134 G HN 0.120 nan 8.290 nan 0.000 0.548 135 V N 2.577 122.564 119.914 0.121 0.000 2.508 135 V HA 0.139 4.259 4.120 -0.000 0.000 0.281 135 V C -1.657 174.430 176.094 -0.013 0.000 1.041 135 V CA -0.936 61.347 62.300 -0.029 0.000 1.016 135 V CB 1.163 32.843 31.823 -0.238 0.000 0.984 135 V HN 0.512 nan 8.190 nan 0.000 0.478 136 P HA 0.102 nan 4.420 nan 0.000 0.266 136 P C 0.948 178.229 177.300 -0.031 0.000 1.195 136 P CA 0.043 63.117 63.100 -0.044 0.000 0.768 136 P CB 0.529 32.187 31.700 -0.070 0.000 0.838 137 L N 1.465 122.723 121.223 0.057 0.000 2.275 137 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 137 L C 1.743 178.644 176.870 0.052 0.000 1.119 137 L CA 1.476 56.401 54.840 0.142 0.000 0.790 137 L CB -0.581 41.515 42.059 0.062 0.000 0.919 137 L HN 0.416 nan 8.230 nan 0.000 0.443 138 D N -0.390 119.995 120.400 -0.026 0.000 2.269 138 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 138 D C 2.099 178.335 176.300 -0.107 0.000 0.963 138 D CA 0.497 54.471 54.000 -0.042 0.000 0.864 138 D CB 0.337 41.119 40.800 -0.030 0.000 0.936 138 D HN -0.001 nan 8.370 nan 0.000 0.505 139 V N -0.006 119.756 119.914 -0.253 0.000 2.295 139 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 139 V C 1.865 177.591 176.094 -0.613 0.000 1.049 139 V CA 1.453 63.487 62.300 -0.444 0.000 1.024 139 V CB -0.648 30.767 31.823 -0.680 0.000 0.648 139 V HN 0.235 nan 8.190 nan 0.000 0.447 140 F N 0.775 120.470 119.950 -0.425 0.000 2.186 140 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 140 F C 2.448 178.141 175.800 -0.178 0.000 1.090 140 F CA 1.074 58.804 58.000 -0.451 0.000 1.307 140 F CB -1.196 37.571 39.000 -0.388 0.000 1.019 140 F HN 0.077 nan 8.300 nan 0.000 0.489 141 A N 0.594 123.444 122.820 0.050 0.000 1.908 141 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 141 A C 2.320 179.954 177.584 0.084 0.000 1.181 141 A CA 1.845 53.911 52.037 0.049 0.000 0.627 141 A CB -0.752 18.264 19.000 0.026 0.000 0.818 141 A HN 0.325 nan 8.150 nan 0.000 0.445 142 R N -1.781 118.775 120.500 0.093 0.000 2.096 142 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 142 R C 1.881 178.380 176.300 0.331 0.000 1.127 142 R CA 1.428 57.635 56.100 0.178 0.000 0.968 142 R CB -0.465 29.939 30.300 0.174 0.000 0.861 142 R HN 0.502 nan 8.270 nan 0.000 0.440 143 F N 1.591 121.608 119.950 0.112 0.000 2.065 143 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 143 F C 2.155 177.911 175.800 -0.073 0.000 1.112 143 F CA 1.342 59.395 58.000 0.089 0.000 1.212 143 F CB -0.620 38.448 39.000 0.115 0.000 0.975 143 F HN -0.053 nan 8.300 nan 0.000 0.476 144 K N -0.720 119.790 120.400 0.182 0.000 2.057 144 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 144 K C 1.986 178.610 176.600 0.040 0.000 1.049 144 K CA 1.928 58.253 56.287 0.062 0.000 0.931 144 K CB -0.683 31.841 32.500 0.040 0.000 0.714 144 K HN 0.213 nan 8.250 nan 0.000 0.440 145 T N 1.124 115.723 114.554 0.074 0.000 2.684 145 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 145 T C 1.792 176.534 174.700 0.069 0.000 1.036 145 T CA 1.671 63.812 62.100 0.068 0.000 1.148 145 T CB -0.175 68.742 68.868 0.082 0.000 0.863 145 T HN 0.234 nan 8.240 nan 0.000 0.436 146 E N 0.886 121.146 120.200 0.101 0.000 2.106 146 E HA 0.016 4.366 4.350 -0.000 0.000 0.192 146 E C 2.036 178.656 176.600 0.032 0.000 0.984 146 E CA 0.809 57.283 56.400 0.124 0.000 0.806 146 E CB -0.528 29.345 29.700 0.289 0.000 0.750 146 E HN 0.448 nan 8.360 nan 0.000 0.458 147 L N -0.189 120.958 121.223 -0.126 0.000 2.131 147 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 147 L C 2.137 178.978 176.870 -0.049 0.000 1.092 147 L CA 0.779 55.515 54.840 -0.173 0.000 0.759 147 L CB -0.252 41.662 42.059 -0.241 0.000 0.903 147 L HN 0.180 nan 8.230 nan 0.000 0.435 148 L N -0.895 120.319 121.223 -0.015 0.000 2.610 148 L HA -0.086 4.254 4.340 -0.000 0.000 0.232 148 L C 2.148 179.031 176.870 0.022 0.000 1.149 148 L CA 0.645 55.491 54.840 0.009 0.000 0.872 148 L CB -0.155 41.916 42.059 0.019 0.000 0.992 148 L HN 0.217 nan 8.230 nan 0.000 0.447 149 K N -0.867 119.551 120.400 0.031 0.000 2.240 149 K HA 0.064 4.384 4.320 -0.000 0.000 0.202 149 K C 0.089 176.713 176.600 0.039 0.000 1.053 149 K CA 0.418 56.729 56.287 0.039 0.000 0.973 149 K CB 0.554 33.086 32.500 0.053 0.000 0.924 149 K HN -0.064 nan 8.250 nan 0.000 0.477 150 D N 0.124 120.554 120.400 0.050 0.000 2.445 150 D HA 0.043 4.683 4.640 -0.000 0.000 0.236 150 D C 0.290 176.634 176.300 0.073 0.000 1.315 150 D CA -0.165 53.867 54.000 0.054 0.000 0.924 150 D CB 0.563 41.401 40.800 0.062 0.000 1.447 150 D HN 0.117 nan 8.370 nan 0.000 0.532 151 R N 1.938 122.457 120.500 0.031 0.000 2.115 151 R HA 0.088 4.428 4.340 -0.000 0.000 0.226 151 R C 1.602 177.934 176.300 0.053 0.000 1.100 151 R CA 1.271 57.383 56.100 0.019 0.000 0.980 151 R CB -0.136 30.129 30.300 -0.058 0.000 0.875 151 R HN 0.151 nan 8.270 nan 0.000 0.445 152 A N 1.387 124.225 122.820 0.030 0.000 1.858 152 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 152 A C 2.222 179.833 177.584 0.045 0.000 1.190 152 A CA 1.678 53.728 52.037 0.022 0.000 0.617 152 A CB -0.622 18.383 19.000 0.009 0.000 0.827 152 A HN 0.432 nan 8.150 nan 0.000 0.443 153 Q N -1.353 118.483 119.800 0.060 0.000 2.167 153 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 153 Q C 1.630 177.675 176.000 0.075 0.000 0.970 153 Q CA 1.632 57.469 55.803 0.057 0.000 0.855 153 Q CB -0.574 28.195 28.738 0.053 0.000 0.911 153 Q HN 0.651 nan 8.270 nan 0.000 0.438 154 F N -0.109 119.829 119.950 -0.019 0.000 2.095 154 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 154 F C 1.628 177.404 175.800 -0.040 0.000 1.104 154 F CA 1.617 59.598 58.000 -0.031 0.000 1.232 154 F CB -0.138 38.821 39.000 -0.068 0.000 0.987 154 F HN 0.100 nan 8.300 nan 0.000 0.475 155 I N -0.615 120.052 120.570 0.162 0.000 2.163 155 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 155 I C 2.745 178.875 176.117 0.021 0.000 1.085 155 I CA 1.613 62.935 61.300 0.037 0.000 1.347 155 I CB -0.903 37.078 38.000 -0.032 0.000 1.044 155 I HN 0.214 nan 8.210 nan 0.000 0.408 156 S N 0.528 116.237 115.700 0.015 0.000 2.359 156 S HA -0.232 4.238 4.470 -0.000 0.000 0.224 156 S C 1.732 176.338 174.600 0.010 0.000 1.035 156 S CA 1.925 60.136 58.200 0.019 0.000 1.018 156 S CB -0.323 62.887 63.200 0.016 0.000 0.876 156 S HN 0.383 nan 8.310 nan 0.000 0.448 157 D N -0.020 120.358 120.400 -0.037 0.000 2.219 157 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 157 D C 1.440 177.696 176.300 -0.074 0.000 0.970 157 D CA 0.585 54.544 54.000 -0.068 0.000 0.851 157 D CB -0.387 40.337 40.800 -0.127 0.000 0.943 157 D HN 0.526 nan 8.370 nan 0.000 0.488 158 F N 1.292 121.069 119.950 -0.287 0.000 2.325 158 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 158 F C 1.912 177.687 175.800 -0.042 0.000 1.090 158 F CA 0.550 58.399 58.000 -0.251 0.000 1.392 158 F CB 0.153 38.958 39.000 -0.325 0.000 1.053 158 F HN -0.158 nan 8.300 nan 0.000 0.521 159 N N 0.939 119.678 118.700 0.066 0.000 2.094 159 N HA -0.234 4.506 4.740 -0.000 0.000 0.191 159 N C 1.999 177.608 175.510 0.166 0.000 1.023 159 N CA 1.552 54.702 53.050 0.166 0.000 0.857 159 N CB -0.744 37.884 38.487 0.235 0.000 1.013 159 N HN 0.422 nan 8.380 nan 0.000 0.426 160 A N 1.639 124.499 122.820 0.067 0.000 1.845 160 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 160 A C -0.297 177.297 177.584 0.017 0.000 1.195 160 A CA 1.636 53.710 52.037 0.063 0.000 0.616 160 A CB -1.556 17.459 19.000 0.026 0.000 0.832 160 A HN 0.286 nan 8.150 nan 0.000 0.443 161 P HA -0.111 nan 4.420 nan 0.000 0.221 161 P C 1.537 178.743 177.300 -0.158 0.000 1.150 161 P CA 0.876 63.912 63.100 -0.108 0.000 0.800 161 P CB -0.203 31.412 31.700 -0.143 0.000 0.787 162 F N 0.050 119.722 119.950 -0.463 0.000 2.113 162 F HA -0.179 4.348 4.527 0.000 0.000 0.297 162 F C 1.849 177.490 175.800 -0.264 0.000 1.103 162 F CA 1.519 59.239 58.000 -0.468 0.000 1.248 162 F CB -0.463 38.139 39.000 -0.663 0.000 0.999 162 F HN -0.248 nan 8.300 nan 0.000 0.475 163 Y N 0.452 120.731 120.300 -0.035 0.000 2.482 163 Y HA 0.283 4.833 4.550 -0.000 0.000 0.270 163 Y C 1.791 177.657 175.900 -0.057 0.000 1.152 163 Y CA 0.230 58.272 58.100 -0.097 0.000 1.292 163 Y CB -0.165 38.308 38.460 0.022 0.000 1.070 163 Y HN 0.219 nan 8.280 nan 0.000 0.528 164 G N 0.469 109.317 108.800 0.080 0.000 2.176 164 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 164 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 164 G C 1.006 175.946 174.900 0.068 0.000 1.024 164 G CA 0.612 45.748 45.100 0.060 0.000 0.755 164 G HN 0.470 nan 8.290 nan 0.000 0.507 165 I N 0.955 121.577 120.570 0.087 0.000 2.361 165 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 165 I C 2.498 178.637 176.117 0.036 0.000 1.133 165 I CA 1.607 62.943 61.300 0.059 0.000 1.413 165 I CB -0.287 37.755 38.000 0.070 0.000 1.073 165 I HN 0.486 nan 8.210 nan 0.000 0.424 166 N N 1.056 119.776 118.700 0.033 0.000 2.550 166 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 166 N C 0.785 176.308 175.510 0.021 0.000 1.110 166 N CA 0.861 53.924 53.050 0.022 0.000 0.912 166 N CB -0.111 38.386 38.487 0.017 0.000 0.968 166 N HN 0.308 nan 8.380 nan 0.000 0.448 167 K N -0.448 119.967 120.400 0.025 0.000 2.792 167 K HA 0.265 4.585 4.320 -0.000 0.000 0.207 167 K C 0.410 177.023 176.600 0.022 0.000 1.103 167 K CA 0.149 56.449 56.287 0.023 0.000 1.048 167 K CB 0.630 33.146 32.500 0.027 0.000 0.777 167 K HN 0.265 nan 8.250 nan 0.000 0.468 168 G N 1.189 110.000 108.800 0.018 0.000 2.176 168 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 168 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 168 G C 0.158 175.064 174.900 0.009 0.000 0.979 168 G CA -0.048 45.058 45.100 0.010 0.000 0.641 168 G HN 0.268 nan 8.290 nan 0.000 0.530 169 Q N -0.189 119.625 119.800 0.023 0.000 2.394 169 Q HA 0.526 4.866 4.340 -0.000 0.000 0.248 169 Q C 0.198 176.195 176.000 -0.005 0.000 0.992 169 Q CA -0.043 55.772 55.803 0.020 0.000 0.888 169 Q CB 1.927 30.700 28.738 0.059 0.000 1.257 169 Q HN 0.341 nan 8.270 nan 0.000 0.462 170 V N 2.000 121.892 119.914 -0.035 0.000 2.409 170 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 170 V C -0.363 175.672 176.094 -0.099 0.000 1.020 170 V CA -0.609 61.656 62.300 -0.058 0.000 0.848 170 V CB 1.913 33.700 31.823 -0.061 0.000 0.990 170 V HN 0.467 nan 8.190 nan 0.000 0.430 171 V N 3.814 123.654 119.914 -0.123 0.000 2.733 171 V HA 0.459 4.579 4.120 -0.000 0.000 0.306 171 V C 0.232 176.219 176.094 -0.179 0.000 1.084 171 V CA -0.605 61.563 62.300 -0.220 0.000 0.905 171 V CB 2.588 34.165 31.823 -0.410 0.000 1.010 171 V HN 0.982 nan 8.190 nan 0.000 0.424 172 S N 3.986 119.585 115.700 -0.169 0.000 2.584 172 S HA 0.140 4.610 4.470 -0.000 0.000 0.270 172 S C 0.854 175.396 174.600 -0.097 0.000 1.346 172 S CA -0.214 57.920 58.200 -0.110 0.000 1.018 172 S CB 0.982 64.128 63.200 -0.091 0.000 0.899 172 S HN 0.660 nan 8.310 nan 0.000 0.542 173 Q N 1.685 121.450 119.800 -0.059 0.000 2.124 173 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 173 Q C 2.316 178.295 176.000 -0.035 0.000 0.977 173 Q CA 1.865 57.645 55.803 -0.038 0.000 0.850 173 Q CB -1.300 27.423 28.738 -0.024 0.000 0.901 173 Q HN 0.990 nan 8.270 nan 0.000 0.429 174 G N 0.301 109.078 108.800 -0.038 0.000 2.446 174 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 174 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 174 G C 1.622 176.503 174.900 -0.031 0.000 1.168 174 G CA 1.087 46.170 45.100 -0.027 0.000 0.771 174 G HN 0.287 nan 8.290 nan 0.000 0.551 175 V N 0.533 120.407 119.914 -0.067 0.000 2.343 175 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 175 V C 2.907 178.975 176.094 -0.043 0.000 1.051 175 V CA 2.263 64.513 62.300 -0.084 0.000 1.036 175 V CB -0.573 31.125 31.823 -0.209 0.000 0.654 175 V HN 0.447 nan 8.190 nan 0.000 0.451 176 Q N -0.649 119.122 119.800 -0.050 0.000 2.124 176 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 176 Q C 2.370 178.398 176.000 0.045 0.000 0.977 176 Q CA 2.000 57.830 55.803 0.045 0.000 0.850 176 Q CB -0.357 28.399 28.738 0.031 0.000 0.901 176 Q HN 0.602 nan 8.270 nan 0.000 0.429 177 T N 0.814 115.376 114.554 0.013 0.000 2.708 177 T HA -0.223 4.127 4.350 -0.000 0.000 0.266 177 T C 1.761 176.464 174.700 0.005 0.000 1.037 177 T CA 1.449 63.553 62.100 0.007 0.000 1.146 177 T CB -0.178 68.689 68.868 -0.002 0.000 0.865 177 T HN 0.334 nan 8.240 nan 0.000 0.435 178 Q N 0.193 119.997 119.800 0.006 0.000 2.124 178 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 178 Q C 2.195 178.196 176.000 0.002 0.000 0.977 178 Q CA 1.618 57.422 55.803 0.002 0.000 0.850 178 Q CB -0.208 28.536 28.738 0.009 0.000 0.901 178 Q HN 0.438 nan 8.270 nan 0.000 0.429 179 T N 1.451 116.026 114.554 0.035 0.000 2.708 179 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 179 T C 1.687 176.376 174.700 -0.018 0.000 1.037 179 T CA 1.232 63.351 62.100 0.031 0.000 1.146 179 T CB -0.292 68.665 68.868 0.148 0.000 0.865 179 T HN 0.244 nan 8.240 nan 0.000 0.435 180 L N 1.242 122.466 121.223 0.001 0.000 2.017 180 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 180 L C 2.585 179.434 176.870 -0.035 0.000 1.073 180 L CA 1.857 56.685 54.840 -0.019 0.000 0.745 180 L CB -0.904 41.154 42.059 -0.002 0.000 0.894 180 L HN 0.264 nan 8.230 nan 0.000 0.432 181 Q N -0.483 119.300 119.800 -0.029 0.000 2.061 181 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 181 Q C 2.279 178.246 176.000 -0.054 0.000 0.984 181 Q CA 2.564 58.345 55.803 -0.037 0.000 0.846 181 Q CB -0.278 28.441 28.738 -0.031 0.000 0.902 181 Q HN 0.655 nan 8.270 nan 0.000 0.421 182 I N 0.560 121.093 120.570 -0.061 0.000 2.226 182 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 182 I C 2.416 178.486 176.117 -0.078 0.000 1.100 182 I CA 0.976 62.227 61.300 -0.080 0.000 1.374 182 I CB -0.359 37.582 38.000 -0.100 0.000 1.057 182 I HN 0.308 nan 8.210 nan 0.000 0.413 183 A N 0.591 123.360 122.820 -0.085 0.000 1.972 183 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 183 A C 2.239 179.766 177.584 -0.095 0.000 1.169 183 A CA 1.281 53.261 52.037 -0.096 0.000 0.635 183 A CB -0.758 18.158 19.000 -0.140 0.000 0.810 183 A HN 0.409 nan 8.150 nan 0.000 0.446 184 L N -0.526 120.649 121.223 -0.081 0.000 2.291 184 L HA -0.086 4.254 4.340 -0.000 0.000 0.214 184 L C 2.181 179.002 176.870 -0.082 0.000 1.120 184 L CA 0.389 55.184 54.840 -0.076 0.000 0.799 184 L CB -0.401 41.625 42.059 -0.055 0.000 0.925 184 L HN 0.376 nan 8.230 nan 0.000 0.446 185 L N -0.149 121.025 121.223 -0.081 0.000 2.191 185 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 185 L C 1.607 178.407 176.870 -0.115 0.000 1.103 185 L CA 0.054 54.842 54.840 -0.086 0.000 0.769 185 L CB -0.670 41.340 42.059 -0.082 0.000 0.908 185 L HN 0.194 nan 8.230 nan 0.000 0.438 186 A N -0.127 122.601 122.820 -0.152 0.000 2.406 186 A HA 0.207 4.527 4.320 -0.000 0.000 0.243 186 A C 0.579 177.987 177.584 -0.294 0.000 1.082 186 A CA -0.058 51.791 52.037 -0.314 0.000 0.786 186 A CB 0.326 19.034 19.000 -0.487 0.000 1.029 186 A HN 0.135 nan 8.150 nan 0.000 0.495 187 S N 0.157 115.638 115.700 -0.365 0.000 2.549 187 S HA 0.121 4.591 4.470 -0.000 0.000 0.283 187 S C 1.175 175.648 174.600 -0.212 0.000 1.320 187 S CA -0.180 57.881 58.200 -0.231 0.000 1.058 187 S CB -0.002 63.078 63.200 -0.199 0.000 0.882 187 S HN 1.063 nan 8.310 nan 0.000 0.498 188 L N 5.386 126.545 121.223 -0.107 0.000 2.012 188 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 188 L C 2.282 179.119 176.870 -0.055 0.000 1.073 188 L CA 2.329 57.127 54.840 -0.070 0.000 0.748 188 L CB -0.877 41.169 42.059 -0.022 0.000 0.891 188 L HN 0.812 nan 8.230 nan 0.000 0.431 189 K N 0.258 120.634 120.400 -0.040 0.000 2.009 189 K HA -0.101 4.219 4.320 -0.000 0.000 0.210 189 K C 2.011 178.538 176.600 -0.121 0.000 1.049 189 K CA 1.976 58.206 56.287 -0.095 0.000 0.929 189 K CB -0.878 31.571 32.500 -0.086 0.000 0.714 189 K HN 0.422 nan 8.250 nan 0.000 0.440 190 A N -0.156 122.591 122.820 -0.122 0.000 1.933 190 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 190 A C 2.306 179.954 177.584 0.108 0.000 1.175 190 A CA 2.315 54.316 52.037 -0.060 0.000 0.628 190 A CB -1.227 17.614 19.000 -0.265 0.000 0.814 190 A HN 0.497 nan 8.150 nan 0.000 0.444 191 T N -0.396 114.166 114.554 0.013 0.000 2.684 191 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 191 T C 1.886 176.842 174.700 0.426 0.000 1.036 191 T CA 1.752 64.035 62.100 0.304 0.000 1.148 191 T CB -0.402 68.481 68.868 0.026 0.000 0.863 191 T HN 0.172 nan 8.240 nan 0.000 0.436 192 V N 1.663 121.669 119.914 0.153 0.000 2.323 192 V HA -0.120 4.000 4.120 -0.000 0.000 0.244 192 V C 2.339 178.416 176.094 -0.028 0.000 1.041 192 V CA 1.595 63.934 62.300 0.064 0.000 1.025 192 V CB -0.578 31.240 31.823 -0.008 0.000 0.656 192 V HN 0.361 nan 8.190 nan 0.000 0.451 193 D N -0.498 119.872 120.400 -0.050 0.000 2.182 193 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 193 D C 2.110 178.349 176.300 -0.101 0.000 0.986 193 D CA 1.492 55.428 54.000 -0.107 0.000 0.847 193 D CB -0.414 40.317 40.800 -0.116 0.000 0.942 193 D HN 0.439 nan 8.370 nan 0.000 0.467 194 C N -0.215 119.104 119.300 0.033 0.000 2.435 194 C HA -0.046 4.414 4.460 -0.000 0.000 0.279 194 C C 2.829 177.331 174.990 -0.814 0.000 1.321 194 C CA 0.064 59.056 59.018 -0.042 0.000 1.752 194 C CB -0.698 27.276 27.740 0.389 0.000 1.959 194 C HN 0.183 nan 8.230 nan 0.000 0.500 195 V N 0.681 120.062 119.914 -0.889 0.000 2.295 195 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 195 V C 2.488 177.986 176.094 -0.994 0.000 1.049 195 V CA 2.618 64.085 62.300 -1.389 0.000 1.024 195 V CB -1.304 30.192 31.823 -0.544 0.000 0.648 195 V HN 0.568 nan 8.190 nan 0.000 0.447 196 T N 0.572 114.807 114.554 -0.531 0.000 2.665 196 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 196 T C 2.080 176.578 174.700 -0.336 0.000 1.035 196 T CA 1.871 63.748 62.100 -0.371 0.000 1.151 196 T CB -0.538 68.188 68.868 -0.238 0.000 0.862 196 T HN 0.590 nan 8.240 nan 0.000 0.438 197 A N 2.117 124.771 122.820 -0.276 0.000 1.865 197 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 197 A C 2.065 179.791 177.584 0.237 0.000 1.191 197 A CA 2.029 54.052 52.037 -0.024 0.000 0.623 197 A CB -1.003 17.958 19.000 -0.065 0.000 0.826 197 A HN 0.662 nan 8.150 nan 0.000 0.444 198 F N -0.469 119.617 119.950 0.226 0.000 2.325 198 F HA 0.321 4.848 4.527 0.000 0.000 0.299 198 F C 2.194 177.957 175.800 -0.062 0.000 1.090 198 F CA 0.255 58.423 58.000 0.280 0.000 1.392 198 F CB -1.105 38.101 39.000 0.343 0.000 1.053 198 F HN 0.179 nan 8.300 nan 0.000 0.521 199 A N 0.532 123.106 122.820 -0.410 0.000 1.969 199 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 199 A C 2.056 179.392 177.584 -0.414 0.000 1.169 199 A CA 1.690 53.147 52.037 -0.967 0.000 0.635 199 A CB -0.529 17.655 19.000 -1.360 0.000 0.810 199 A HN 0.572 nan 8.150 nan 0.000 0.445 200 E N -1.348 118.710 120.200 -0.238 0.000 2.572 200 E HA 0.075 4.425 4.350 -0.000 0.000 0.220 200 E C -0.443 176.058 176.600 -0.165 0.000 0.945 200 E CA -0.094 56.201 56.400 -0.174 0.000 1.070 200 E CB 0.549 30.148 29.700 -0.169 0.000 1.090 200 E HN 0.331 nan 8.360 nan 0.000 0.506 201 T N 1.977 116.427 114.554 -0.173 0.000 2.794 201 T HA 0.088 4.438 4.350 -0.000 0.000 0.296 201 T C -0.388 173.953 174.700 -0.599 0.000 0.949 201 T CA -0.115 61.738 62.100 -0.412 0.000 1.101 201 T CB 0.951 69.525 68.868 -0.490 0.000 0.905 201 T HN -0.080 nan 8.240 nan 0.000 0.516 202 D N 2.185 122.249 120.400 -0.559 0.000 2.359 202 D HA 0.225 4.865 4.640 -0.000 0.000 0.230 202 D C -0.207 175.780 176.300 -0.522 0.000 1.118 202 D CA -0.840 52.904 54.000 -0.427 0.000 0.844 202 D CB 0.352 40.999 40.800 -0.255 0.000 1.059 202 D HN 0.416 nan 8.370 nan 0.000 0.493 203 F N 2.229 122.088 119.950 -0.153 0.000 2.693 203 F HA 0.279 4.806 4.527 -0.000 0.000 0.303 203 F C 2.180 177.911 175.800 -0.116 0.000 1.097 203 F CA -0.398 57.519 58.000 -0.138 0.000 1.330 203 F CB 0.148 39.056 39.000 -0.154 0.000 1.067 203 F HN 0.205 nan 8.300 nan 0.000 0.565 204 R N 0.837 121.329 120.500 -0.014 0.000 2.091 204 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 204 R C -0.457 175.830 176.300 -0.022 0.000 1.136 204 R CA 1.729 57.808 56.100 -0.036 0.000 0.959 204 R CB -1.696 28.549 30.300 -0.093 0.000 0.856 204 R HN 0.222 nan 8.270 nan 0.000 0.437 205 P HA -0.142 nan 4.420 nan 0.000 0.216 205 P C 0.212 177.511 177.300 -0.002 0.000 1.153 205 P CA 1.449 64.533 63.100 -0.026 0.000 0.858 205 P CB -0.013 31.660 31.700 -0.045 0.000 0.789 206 D N -1.368 119.051 120.400 0.031 0.000 2.123 206 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 206 D C 1.897 178.218 176.300 0.035 0.000 0.992 206 D CA 1.131 55.164 54.000 0.055 0.000 0.833 206 D CB -0.688 40.198 40.800 0.144 0.000 0.954 206 D HN 0.069 nan 8.370 nan 0.000 0.455 207 M N 0.464 120.083 119.600 0.032 0.000 2.149 207 M HA -0.067 4.413 4.480 -0.000 0.000 0.261 207 M C 2.183 178.487 176.300 0.007 0.000 1.064 207 M CA 1.086 56.394 55.300 0.014 0.000 1.102 207 M CB -1.066 31.537 32.600 0.005 0.000 1.369 207 M HN 0.063 nan 8.290 nan 0.000 0.408 208 A N -0.005 122.817 122.820 0.002 0.000 2.119 208 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 208 A C 2.099 179.681 177.584 -0.003 0.000 1.152 208 A CA 0.976 53.012 52.037 -0.002 0.000 0.708 208 A CB -0.367 18.629 19.000 -0.007 0.000 0.805 208 A HN 0.491 nan 8.150 nan 0.000 0.460 209 K N -0.496 119.903 120.400 -0.002 0.000 2.393 209 K HA 0.280 4.600 4.320 -0.000 0.000 0.193 209 K C -0.356 176.242 176.600 -0.003 0.000 1.026 209 K CA 0.025 56.308 56.287 -0.008 0.000 1.064 209 K CB 0.234 32.724 32.500 -0.017 0.000 0.833 209 K HN 0.429 nan 8.250 nan 0.000 0.521 210 I N 3.513 124.087 120.570 0.007 0.000 2.329 210 I HA -0.039 4.131 4.170 -0.000 0.000 0.295 210 I C 0.061 176.189 176.117 0.018 0.000 1.109 210 I CA -0.044 61.265 61.300 0.015 0.000 1.297 210 I CB 0.374 38.385 38.000 0.019 0.000 1.433 210 I HN 0.142 nan 8.210 nan 0.000 0.509 211 D N 6.504 126.915 120.400 0.018 0.000 2.643 211 D HA 0.135 4.775 4.640 -0.000 0.000 0.244 211 D C -0.136 176.182 176.300 0.029 0.000 1.257 211 D CA -0.139 53.873 54.000 0.020 0.000 0.831 211 D CB 0.114 40.920 40.800 0.010 0.000 1.043 211 D HN 0.220 nan 8.370 nan 0.000 0.488 212 V N -4.131 115.809 119.914 0.044 0.000 3.001 212 V HA 0.712 4.832 4.120 -0.000 0.000 0.314 212 V C -2.870 173.278 176.094 0.090 0.000 1.099 212 V CA -2.606 59.730 62.300 0.059 0.000 0.989 212 V CB 1.441 33.304 31.823 0.068 0.000 1.040 212 V HN -0.277 nan 8.190 nan 0.000 0.434 213 P HA 0.286 nan 4.420 nan 0.000 0.264 213 P C -0.402 177.094 177.300 0.328 0.000 1.183 213 P CA 0.707 63.916 63.100 0.182 0.000 0.763 213 P CB 0.243 32.004 31.700 0.102 0.000 0.807 214 T N 3.260 117.973 114.554 0.265 0.000 2.952 214 T HA 0.512 4.862 4.350 -0.000 0.000 0.305 214 T C -1.143 173.536 174.700 -0.035 0.000 1.064 214 T CA -0.400 61.757 62.100 0.094 0.000 1.008 214 T CB 0.943 69.836 68.868 0.042 0.000 1.078 214 T HN 0.152 nan 8.240 nan 0.000 0.459 215 L N 4.200 125.212 121.223 -0.352 0.000 2.356 215 L HA 0.804 5.144 4.340 -0.000 0.000 0.277 215 L C -1.261 175.479 176.870 -0.216 0.000 0.996 215 L CA -0.585 54.053 54.840 -0.337 0.000 0.822 215 L CB 1.543 43.187 42.059 -0.692 0.000 1.256 215 L HN 0.458 nan 8.230 nan 0.000 0.413 216 V N 6.604 126.461 119.914 -0.096 0.000 2.398 216 V HA 0.534 4.654 4.120 -0.000 0.000 0.286 216 V C 0.089 176.156 176.094 -0.044 0.000 1.026 216 V CA -0.347 61.934 62.300 -0.031 0.000 0.868 216 V CB 1.324 33.164 31.823 0.028 0.000 0.982 216 V HN 0.632 nan 8.190 nan 0.000 0.443 217 I N 4.152 124.688 120.570 -0.056 0.000 2.545 217 I HA 0.604 4.774 4.170 -0.000 0.000 0.292 217 I C -0.784 175.212 176.117 -0.202 0.000 1.040 217 I CA -0.547 60.611 61.300 -0.236 0.000 1.068 217 I CB 2.134 39.924 38.000 -0.350 0.000 1.251 217 I HN 0.689 nan 8.210 nan 0.000 0.424 218 H N 2.101 120.854 119.070 -0.528 0.000 3.046 218 H HA 0.526 5.082 4.556 -0.000 0.000 0.363 218 H C -0.369 174.536 175.328 -0.705 0.000 1.203 218 H CA -0.461 55.343 56.048 -0.408 0.000 1.169 218 H CB 2.141 31.908 29.762 0.010 0.000 1.851 218 H HN 0.721 nan 8.280 nan 0.000 0.546 219 G N 0.803 109.333 108.800 -0.451 0.000 2.372 219 G HA2 0.166 4.126 3.960 -0.000 0.000 0.283 219 G HA3 0.166 4.126 3.960 -0.000 0.000 0.283 219 G C 0.141 174.952 174.900 -0.148 0.000 1.177 219 G CA -0.298 44.592 45.100 -0.349 0.000 0.842 219 G HN 0.792 nan 8.290 nan 0.000 0.503 220 D N 0.659 120.901 120.400 -0.264 0.000 2.328 220 D HA 0.064 4.704 4.640 -0.000 0.000 0.226 220 D C 1.495 177.789 176.300 -0.009 0.000 1.066 220 D CA 0.182 54.084 54.000 -0.164 0.000 0.861 220 D CB 0.228 40.858 40.800 -0.283 0.000 0.912 220 D HN 0.406 nan 8.370 nan 0.000 0.521 221 G N -0.157 108.640 108.800 -0.004 0.000 3.502 221 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.267 221 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.267 221 G C -0.005 174.936 174.900 0.069 0.000 1.090 221 G CA -0.495 44.627 45.100 0.035 0.000 0.795 221 G HN 0.108 nan 8.290 nan 0.000 0.535 222 D N 0.748 121.219 120.400 0.118 0.000 2.389 222 D HA 0.044 4.684 4.640 -0.000 0.000 0.263 222 D C 1.185 177.561 176.300 0.127 0.000 1.255 222 D CA 0.208 54.306 54.000 0.163 0.000 0.914 222 D CB 0.871 41.855 40.800 0.308 0.000 1.116 222 D HN 0.285 nan 8.370 nan 0.000 0.502 223 Q N 2.879 122.727 119.800 0.080 0.000 2.425 223 Q HA 0.013 4.353 4.340 -0.000 0.000 0.204 223 Q C 1.113 177.161 176.000 0.080 0.000 0.933 223 Q CA 0.259 56.102 55.803 0.066 0.000 0.939 223 Q CB 0.809 29.566 28.738 0.032 0.000 1.044 223 Q HN 0.567 nan 8.270 nan 0.000 0.513 224 I N -0.962 119.627 120.570 0.031 0.000 2.899 224 I HA 0.043 4.213 4.170 -0.000 0.000 0.257 224 I C 0.684 176.844 176.117 0.073 0.000 1.115 224 I CA 0.632 61.951 61.300 0.033 0.000 1.451 224 I CB 0.184 38.044 38.000 -0.232 0.000 1.251 224 I HN -0.230 nan 8.210 nan 0.000 0.456 225 V N 4.615 124.450 119.914 -0.131 0.000 2.284 225 V HA 0.298 4.418 4.120 -0.000 0.000 0.274 225 V C -2.435 173.764 176.094 0.175 0.000 1.023 225 V CA -1.538 60.687 62.300 -0.127 0.000 0.808 225 V CB 1.082 32.690 31.823 -0.358 0.000 1.035 225 V HN 0.070 nan 8.190 nan 0.000 0.445 226 P HA 0.047 nan 4.420 nan 0.000 0.266 226 P C 0.802 178.115 177.300 0.022 0.000 1.215 226 P CA 0.087 63.274 63.100 0.146 0.000 0.763 226 P CB 0.461 32.239 31.700 0.131 0.000 0.806 227 F N 4.675 124.531 119.950 -0.157 0.000 2.091 227 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 227 F C 1.801 177.425 175.800 -0.293 0.000 1.103 227 F CA 1.628 59.332 58.000 -0.493 0.000 1.228 227 F CB -0.102 38.744 39.000 -0.257 0.000 0.984 227 F HN 0.239 nan 8.300 nan 0.000 0.477 228 E N -0.178 119.733 120.200 -0.481 0.000 2.204 228 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 228 E C 2.010 178.396 176.600 -0.358 0.000 0.990 228 E CA 1.815 57.893 56.400 -0.536 0.000 0.821 228 E CB -0.578 28.995 29.700 -0.212 0.000 0.750 228 E HN 0.622 nan 8.360 nan 0.000 0.477 229 T N -3.016 111.422 114.554 -0.192 0.000 3.044 229 T HA 0.114 4.464 4.350 -0.000 0.000 0.260 229 T C 1.374 176.116 174.700 0.070 0.000 1.019 229 T CA 0.606 62.697 62.100 -0.014 0.000 0.921 229 T CB 0.313 69.215 68.868 0.055 0.000 1.053 229 T HN 0.141 nan 8.240 nan 0.000 0.533 230 T N -1.595 112.896 114.554 -0.106 0.000 3.216 230 T HA 0.428 4.778 4.350 -0.000 0.000 0.167 230 T C 2.195 176.811 174.700 -0.140 0.000 0.905 230 T CA 0.630 62.690 62.100 -0.067 0.000 1.042 230 T CB -0.718 68.130 68.868 -0.033 0.000 1.787 230 T HN 0.095 nan 8.240 nan 0.000 0.355 231 G N 1.527 110.201 108.800 -0.210 0.000 2.505 231 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 231 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 231 G C 1.579 176.416 174.900 -0.105 0.000 1.145 231 G CA 1.480 46.562 45.100 -0.029 0.000 0.761 231 G HN 0.698 nan 8.290 nan 0.000 0.571 232 K N -0.178 119.936 120.400 -0.476 0.000 2.103 232 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 232 K C 2.477 178.955 176.600 -0.204 0.000 1.048 232 K CA 1.455 57.447 56.287 -0.491 0.000 0.930 232 K CB -0.133 31.749 32.500 -1.030 0.000 0.716 232 K HN 0.265 nan 8.250 nan 0.000 0.444 233 V N 0.555 120.369 119.914 -0.167 0.000 2.446 233 V HA -0.063 4.057 4.120 -0.000 0.000 0.244 233 V C 2.316 178.389 176.094 -0.035 0.000 1.039 233 V CA 1.470 63.731 62.300 -0.065 0.000 1.045 233 V CB -0.250 31.574 31.823 0.002 0.000 0.681 233 V HN 0.427 nan 8.190 nan 0.000 0.459 234 A N 0.608 123.406 122.820 -0.036 0.000 1.908 234 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 234 A C 2.395 179.975 177.584 -0.006 0.000 1.181 234 A CA 2.250 54.276 52.037 -0.017 0.000 0.627 234 A CB -0.800 18.192 19.000 -0.014 0.000 0.818 234 A HN 0.579 nan 8.150 nan 0.000 0.445 235 A N -0.826 121.995 122.820 0.001 0.000 2.019 235 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 235 A C 1.910 179.502 177.584 0.012 0.000 1.164 235 A CA 1.700 53.747 52.037 0.016 0.000 0.644 235 A CB -0.279 18.744 19.000 0.038 0.000 0.805 235 A HN 0.471 nan 8.150 nan 0.000 0.449 236 E N -0.127 120.074 120.200 0.002 0.000 2.140 236 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 236 E C 1.944 178.547 176.600 0.005 0.000 0.973 236 E CA 0.490 56.892 56.400 0.004 0.000 0.829 236 E CB -0.336 29.363 29.700 -0.003 0.000 0.781 236 E HN 0.654 nan 8.360 nan 0.000 0.466 237 L N 0.593 121.816 121.223 0.001 0.000 2.291 237 L HA 0.074 4.414 4.340 -0.000 0.000 0.214 237 L C 1.008 177.880 176.870 0.004 0.000 1.120 237 L CA 0.352 55.193 54.840 0.000 0.000 0.799 237 L CB -0.031 42.024 42.059 -0.006 0.000 0.925 237 L HN -0.046 nan 8.230 nan 0.000 0.446 238 I N 0.795 121.369 120.570 0.007 0.000 2.325 238 I HA 0.066 4.236 4.170 -0.000 0.000 0.291 238 I C 0.644 176.772 176.117 0.018 0.000 1.019 238 I CA -0.237 61.070 61.300 0.012 0.000 1.302 238 I CB 1.040 39.048 38.000 0.012 0.000 1.401 238 I HN -0.009 nan 8.210 nan 0.000 0.485 239 K N 5.180 125.591 120.400 0.018 0.000 2.472 239 K HA 0.072 4.392 4.320 -0.000 0.000 0.280 239 K C 1.108 177.726 176.600 0.031 0.000 1.028 239 K CA 1.048 57.348 56.287 0.021 0.000 1.045 239 K CB 0.306 32.816 32.500 0.018 0.000 0.902 239 K HN 0.953 nan 8.250 nan 0.000 0.478 240 G N 2.206 111.025 108.800 0.033 0.000 2.184 240 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.264 240 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.264 240 G C 0.200 175.133 174.900 0.056 0.000 0.975 240 G CA 0.312 45.438 45.100 0.043 0.000 0.642 240 G HN 0.930 nan 8.290 nan 0.000 0.536 241 A N 0.026 122.875 122.820 0.048 0.000 2.498 241 A HA 0.512 4.832 4.320 -0.000 0.000 0.239 241 A C 0.559 178.174 177.584 0.052 0.000 1.068 241 A CA 0.947 53.014 52.037 0.050 0.000 0.766 241 A CB 0.313 19.331 19.000 0.029 0.000 1.003 241 A HN 0.736 nan 8.150 nan 0.000 0.497 242 E N 1.149 121.384 120.200 0.059 0.000 2.231 242 E HA 0.500 4.850 4.350 -0.000 0.000 0.277 242 E C -1.481 175.137 176.600 0.030 0.000 0.999 242 E CA -0.654 55.780 56.400 0.056 0.000 0.827 242 E CB 0.953 30.706 29.700 0.089 0.000 1.101 242 E HN 0.536 nan 8.360 nan 0.000 0.393 243 L N 3.872 125.118 121.223 0.038 0.000 2.341 243 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 243 L C -1.337 175.545 176.870 0.020 0.000 1.005 243 L CA -0.316 54.547 54.840 0.037 0.000 0.818 243 L CB 1.343 43.448 42.059 0.077 0.000 1.259 243 L HN 0.446 nan 8.230 nan 0.000 0.418 244 K N 4.256 124.642 120.400 -0.024 0.000 2.376 244 K HA 0.657 4.977 4.320 -0.000 0.000 0.257 244 K C -1.505 175.007 176.600 -0.147 0.000 0.939 244 K CA -0.799 55.466 56.287 -0.036 0.000 0.809 244 K CB 2.371 34.874 32.500 0.006 0.000 1.121 244 K HN 0.400 nan 8.250 nan 0.000 0.425 245 V N 4.315 124.155 119.914 -0.122 0.000 2.384 245 V HA 0.245 4.365 4.120 -0.000 0.000 0.287 245 V C -0.894 175.150 176.094 -0.084 0.000 1.020 245 V CA -0.881 61.252 62.300 -0.279 0.000 0.850 245 V CB 0.644 32.225 31.823 -0.404 0.000 0.987 245 V HN 0.570 nan 8.190 nan 0.000 0.436 246 Y N 3.594 123.638 120.300 -0.426 0.000 2.383 246 Y HA 0.325 4.875 4.550 -0.000 0.000 0.344 246 Y C 0.622 176.323 175.900 -0.331 0.000 0.986 246 Y CA -1.408 56.456 58.100 -0.392 0.000 1.175 246 Y CB 0.800 38.870 38.460 -0.650 0.000 1.152 246 Y HN 0.589 nan 8.280 nan 0.000 0.511 247 K N 3.984 124.349 120.400 -0.059 0.000 2.416 247 K HA -0.021 4.299 4.320 -0.000 0.000 0.283 247 K C 0.023 176.600 176.600 -0.038 0.000 1.037 247 K CA 0.257 56.505 56.287 -0.065 0.000 0.995 247 K CB 0.211 32.689 32.500 -0.038 0.000 0.938 247 K HN 0.726 nan 8.250 nan 0.000 0.475 248 D N 0.674 121.045 120.400 -0.048 0.000 3.067 248 D HA -0.231 4.409 4.640 -0.000 0.000 0.216 248 D C -0.292 176.005 176.300 -0.007 0.000 1.162 248 D CA 1.401 55.393 54.000 -0.012 0.000 0.960 248 D CB -1.378 39.432 40.800 0.016 0.000 1.129 248 D HN 0.693 nan 8.370 nan 0.000 0.408 249 A N 0.855 123.617 122.820 -0.096 0.000 2.483 249 A HA 0.447 4.766 4.320 -0.000 0.000 0.238 249 A C -1.559 175.997 177.584 -0.046 0.000 1.070 249 A CA -0.471 51.463 52.037 -0.172 0.000 0.770 249 A CB 0.438 19.066 19.000 -0.620 0.000 1.008 249 A HN 0.047 nan 8.150 nan 0.000 0.497 250 P HA 0.133 nan 4.420 nan 0.000 0.293 250 P C 0.371 177.725 177.300 0.091 0.000 1.304 250 P CA -0.099 63.030 63.100 0.049 0.000 0.767 250 P CB 0.551 32.270 31.700 0.031 0.000 1.247 251 H N -0.004 119.003 119.070 -0.106 0.000 2.290 251 H HA -0.036 4.520 4.556 -0.000 0.000 0.298 251 H C 1.562 176.718 175.328 -0.286 0.000 1.087 251 H CA 2.344 58.312 56.048 -0.135 0.000 1.291 251 H CB -1.027 28.626 29.762 -0.183 0.000 1.369 251 H HN 0.519 nan 8.280 nan 0.000 0.492 252 G N -0.075 108.182 108.800 -0.904 0.000 3.392 252 G HA2 0.031 3.991 3.960 -0.000 0.000 0.247 252 G HA3 0.031 3.991 3.960 -0.000 0.000 0.247 252 G C 0.642 175.320 174.900 -0.371 0.000 1.161 252 G CA 0.097 44.525 45.100 -1.121 0.000 1.739 252 G HN 0.556 nan 8.290 nan 0.000 0.619 253 F N -0.898 118.870 119.950 -0.303 0.000 2.661 253 F HA 0.337 4.864 4.527 -0.000 0.000 0.298 253 F C 2.027 177.780 175.800 -0.078 0.000 1.137 253 F CA 0.109 58.048 58.000 -0.102 0.000 1.454 253 F CB -0.019 38.904 39.000 -0.127 0.000 1.103 253 F HN 0.189 nan 8.300 nan 0.000 0.577 254 A N 0.719 123.142 122.820 -0.661 0.000 2.067 254 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 254 A C 2.183 179.643 177.584 -0.206 0.000 1.158 254 A CA 1.753 53.522 52.037 -0.448 0.000 0.661 254 A CB -1.075 17.492 19.000 -0.722 0.000 0.801 254 A HN 0.329 nan 8.150 nan 0.000 0.452 255 V N -0.168 119.659 119.914 -0.146 0.000 2.341 255 V HA -0.144 3.976 4.120 -0.000 0.000 0.240 255 V C 2.942 178.998 176.094 -0.063 0.000 1.035 255 V CA 2.213 64.454 62.300 -0.099 0.000 1.033 255 V CB -1.085 30.719 31.823 -0.032 0.000 0.678 255 V HN 0.760 nan 8.190 nan 0.000 0.464 256 T N -1.867 112.723 114.554 0.060 0.000 2.915 256 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 256 T C 1.072 175.768 174.700 -0.008 0.000 1.071 256 T CA 1.508 63.649 62.100 0.069 0.000 1.132 256 T CB -0.327 68.670 68.868 0.214 0.000 0.878 256 T HN 0.584 nan 8.240 nan 0.000 0.479 257 H N -0.048 119.051 119.070 0.049 0.000 2.587 257 H HA 0.764 5.320 4.556 -0.000 0.000 0.245 257 H C 1.600 176.953 175.328 0.041 0.000 1.238 257 H CA -0.354 55.717 56.048 0.039 0.000 0.963 257 H CB -0.022 29.825 29.762 0.142 0.000 1.904 257 H HN 0.375 nan 8.280 nan 0.000 0.584 258 A N 0.393 123.226 122.820 0.021 0.000 1.884 258 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 258 A C 2.220 179.768 177.584 -0.060 0.000 1.197 258 A CA 2.212 54.222 52.037 -0.044 0.000 0.637 258 A CB -0.290 18.604 19.000 -0.176 0.000 0.827 258 A HN 0.573 nan 8.150 nan 0.000 0.450 259 Q N -1.108 118.635 119.800 -0.095 0.000 2.046 259 Q HA -0.254 4.086 4.340 -0.000 0.000 0.200 259 Q C 2.355 178.295 176.000 -0.100 0.000 0.975 259 Q CA 1.775 57.506 55.803 -0.119 0.000 0.836 259 Q CB -0.190 28.494 28.738 -0.091 0.000 0.896 259 Q HN 0.820 nan 8.270 nan 0.000 0.428 260 Q N 0.010 119.766 119.800 -0.073 0.000 2.096 260 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 260 Q C 2.138 178.180 176.000 0.070 0.000 0.982 260 Q CA 1.560 57.318 55.803 -0.076 0.000 0.850 260 Q CB -0.139 28.435 28.738 -0.273 0.000 0.901 260 Q HN 0.414 nan 8.270 nan 0.000 0.422 261 L N 1.098 122.435 121.223 0.190 0.000 2.056 261 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 261 L C 1.630 178.553 176.870 0.088 0.000 1.078 261 L CA 1.804 56.814 54.840 0.283 0.000 0.749 261 L CB -0.719 41.545 42.059 0.343 0.000 0.901 261 L HN 0.217 nan 8.230 nan 0.000 0.433 262 N N 0.288 118.921 118.700 -0.112 0.000 2.104 262 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 262 N C 1.779 177.128 175.510 -0.268 0.000 1.024 262 N CA 1.880 54.670 53.050 -0.432 0.000 0.853 262 N CB -0.272 37.475 38.487 -1.234 0.000 1.008 262 N HN 0.562 nan 8.380 nan 0.000 0.424 263 E N 0.209 120.323 120.200 -0.142 0.000 2.106 263 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 263 E C 0.990 177.663 176.600 0.122 0.000 0.984 263 E CA 0.843 57.279 56.400 0.060 0.000 0.806 263 E CB 0.029 29.761 29.700 0.054 0.000 0.750 263 E HN 0.327 nan 8.360 nan 0.000 0.458 264 D N 0.551 121.027 120.400 0.127 0.000 2.149 264 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 264 D C 2.064 178.467 176.300 0.171 0.000 0.972 264 D CA 0.652 54.750 54.000 0.163 0.000 0.835 264 D CB -0.073 40.849 40.800 0.204 0.000 0.966 264 D HN 0.146 nan 8.370 nan 0.000 0.476 265 L N 0.184 121.500 121.223 0.155 0.000 2.017 265 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 265 L C 2.432 179.401 176.870 0.165 0.000 1.073 265 L CA 0.597 55.533 54.840 0.159 0.000 0.745 265 L CB -0.381 41.771 42.059 0.155 0.000 0.894 265 L HN 0.070 nan 8.230 nan 0.000 0.432 266 L N 0.108 121.440 121.223 0.182 0.000 2.046 266 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 266 L C 2.610 179.568 176.870 0.148 0.000 1.077 266 L CA 1.976 56.916 54.840 0.168 0.000 0.747 266 L CB -0.655 41.594 42.059 0.317 0.000 0.896 266 L HN 0.164 nan 8.230 nan 0.000 0.432 267 A N -1.181 121.742 122.820 0.171 0.000 1.933 267 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 267 A C 2.234 179.914 177.584 0.160 0.000 1.175 267 A CA 1.702 53.830 52.037 0.151 0.000 0.628 267 A CB -1.089 17.998 19.000 0.145 0.000 0.814 267 A HN 0.526 nan 8.150 nan 0.000 0.444 268 F N 0.674 120.647 119.950 0.038 0.000 2.075 268 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 268 F C 1.880 177.683 175.800 0.004 0.000 1.113 268 F CA 1.762 59.773 58.000 0.019 0.000 1.218 268 F CB -0.404 38.600 39.000 0.007 0.000 0.984 268 F HN 0.137 nan 8.300 nan 0.000 0.472 269 L N -0.011 121.194 121.223 -0.030 0.000 2.131 269 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 269 L C 1.960 178.802 176.870 -0.046 0.000 1.092 269 L CA 1.461 56.214 54.840 -0.145 0.000 0.759 269 L CB -0.595 41.292 42.059 -0.287 0.000 0.903 269 L HN 0.066 nan 8.230 nan 0.000 0.435 270 K N -0.572 119.839 120.400 0.018 0.000 2.417 270 K HA 0.076 4.396 4.320 -0.000 0.000 0.196 270 K C 0.799 177.399 176.600 0.000 0.000 1.023 270 K CA -0.259 56.062 56.287 0.057 0.000 1.122 270 K CB 0.294 32.855 32.500 0.101 0.000 0.850 270 K HN 0.147 nan 8.250 nan 0.000 0.521 271 R N 0.000 120.459 120.500 -0.069 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 271 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 271 R CB 0.000 30.221 30.300 -0.131 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535