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 2nz9_1_D DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQPGGSLRLS cAASGFTFSD HYMYWVRQAP GKGLEWVATI DATA SEQUENCE SDGGSYTYYS DSVEGRFTTS RDNSKNTLYL QMNSLRAEDT AIYYcSRYRY DATA SEQUENCE DDAMDYWGQG TLVTVSSAST KGPSVFPLAP SSKSTSGGTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTQTYIc DATA SEQUENCE NVNHKPSNTK VDKKVEP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.020 176.094 -0.124 0.000 1.182 2 V CA 0.000 62.244 62.300 -0.093 0.000 1.235 2 V CB 0.000 31.713 31.823 -0.183 0.000 1.184 3 Q N 3.061 122.847 119.800 -0.024 0.000 2.385 3 Q HA 0.998 5.339 4.340 0.002 0.000 0.262 3 Q C -0.706 175.331 176.000 0.061 0.000 1.050 3 Q CA -0.904 54.911 55.803 0.020 0.000 0.903 3 Q CB 2.245 31.001 28.738 0.030 0.000 1.325 3 Q HN 0.454 nan 8.270 nan 0.000 0.485 4 L N -1.112 120.159 121.223 0.080 0.000 2.322 4 L HA 0.651 4.992 4.340 0.002 0.000 0.252 4 L C -0.737 176.163 176.870 0.049 0.000 1.055 4 L CA -1.159 53.707 54.840 0.044 0.000 0.849 4 L CB 1.829 43.928 42.059 0.067 0.000 1.446 4 L HN 0.446 nan 8.230 nan 0.000 0.416 5 Q N 1.776 121.588 119.800 0.019 0.000 3.660 5 Q HA 0.149 4.490 4.340 0.002 0.000 0.194 5 Q C -1.589 174.433 176.000 0.036 0.000 0.872 5 Q CA -0.179 55.641 55.803 0.028 0.000 0.756 5 Q CB 1.874 30.611 28.738 -0.002 0.000 1.443 5 Q HN 0.732 nan 8.270 nan 0.000 0.460 6 E N 0.837 121.088 120.200 0.085 0.000 2.044 6 E HA 0.402 4.753 4.350 0.002 0.000 0.282 6 E C -0.383 176.289 176.600 0.119 0.000 1.031 6 E CA -0.219 56.268 56.400 0.144 0.000 0.824 6 E CB 0.996 30.845 29.700 0.249 0.000 1.076 6 E HN 0.337 nan 8.360 nan 0.000 0.395 7 S N 1.653 117.406 115.700 0.089 0.000 2.766 7 S HA 0.866 5.336 4.470 0.002 0.000 0.307 7 S C 0.821 175.440 174.600 0.031 0.000 1.121 7 S CA -0.096 58.133 58.200 0.047 0.000 0.980 7 S CB 1.812 65.028 63.200 0.026 0.000 1.159 7 S HN 0.803 nan 8.310 nan 0.000 0.546 8 G N -0.693 108.103 108.800 -0.007 0.000 3.134 8 G HA2 0.128 4.089 3.960 0.002 0.000 0.195 8 G HA3 0.128 4.089 3.960 0.002 0.000 0.195 8 G C 0.504 175.361 174.900 -0.072 0.000 1.054 8 G CA 0.000 45.077 45.100 -0.039 0.000 0.828 8 G HN 1.253 nan 8.290 nan 0.000 0.462 9 G N -0.037 108.715 108.800 -0.080 0.000 2.653 9 G HA2 0.713 4.674 3.960 0.002 0.000 0.265 9 G HA3 0.713 4.674 3.960 0.002 0.000 0.265 9 G C 0.482 175.336 174.900 -0.076 0.000 1.237 9 G CA 0.647 45.680 45.100 -0.113 0.000 0.946 9 G HN 1.719 nan 8.290 nan 0.000 0.522 10 G N -1.963 106.793 108.800 -0.073 0.000 2.324 10 G HA2 0.463 4.424 3.960 0.002 0.000 0.293 10 G HA3 0.463 4.424 3.960 0.002 0.000 0.293 10 G C -1.414 173.471 174.900 -0.024 0.000 1.297 10 G CA -0.531 44.544 45.100 -0.041 0.000 0.853 10 G HN 1.234 nan 8.290 nan 0.000 0.535 11 L N 0.881 122.109 121.223 0.009 0.000 2.456 11 L HA 0.634 4.975 4.340 0.002 0.000 0.277 11 L C -0.364 176.524 176.870 0.031 0.000 1.124 11 L CA -0.083 54.786 54.840 0.049 0.000 0.880 11 L CB 0.469 42.593 42.059 0.108 0.000 1.192 11 L HN 0.391 nan 8.230 nan 0.000 0.463 12 V N 5.327 125.255 119.914 0.024 0.000 2.540 12 V HA 0.348 4.469 4.120 0.002 0.000 0.302 12 V C -0.063 176.047 176.094 0.028 0.000 1.035 12 V CA -0.876 61.429 62.300 0.007 0.000 0.873 12 V CB 1.774 33.578 31.823 -0.033 0.000 0.992 12 V HN 0.712 nan 8.190 nan 0.000 0.428 13 Q N 4.239 124.052 119.800 0.022 0.000 2.369 13 Q HA 0.089 4.430 4.340 0.002 0.000 0.295 13 Q C -2.333 173.681 176.000 0.024 0.000 1.075 13 Q CA -1.030 54.788 55.803 0.025 0.000 0.941 13 Q CB 0.105 28.849 28.738 0.010 0.000 1.260 13 Q HN 0.424 nan 8.270 nan 0.000 0.417 14 P HA 0.052 nan 4.420 nan 0.000 0.271 14 P C 0.592 177.903 177.300 0.017 0.000 1.226 14 P CA 0.813 63.930 63.100 0.029 0.000 0.765 14 P CB 0.528 32.246 31.700 0.030 0.000 0.835 15 G N 2.056 110.866 108.800 0.016 0.000 2.258 15 G HA2 -0.167 3.794 3.960 0.002 0.000 0.233 15 G HA3 -0.167 3.794 3.960 0.002 0.000 0.233 15 G C 0.646 175.545 174.900 -0.002 0.000 1.006 15 G CA -0.141 44.963 45.100 0.007 0.000 0.620 15 G HN 0.870 nan 8.290 nan 0.000 0.511 16 G N -0.164 108.633 108.800 -0.005 0.000 2.651 16 G HA2 0.555 4.516 3.960 0.002 0.000 0.260 16 G HA3 0.555 4.516 3.960 0.002 0.000 0.260 16 G C -0.057 174.819 174.900 -0.040 0.000 1.216 16 G CA 0.889 45.976 45.100 -0.022 0.000 0.913 16 G HN 1.048 nan 8.290 nan 0.000 0.535 17 S N -1.049 114.614 115.700 -0.063 0.000 2.536 17 S HA 0.641 5.112 4.470 0.002 0.000 0.287 17 S C -1.220 173.303 174.600 -0.130 0.000 1.101 17 S CA -0.435 57.704 58.200 -0.102 0.000 0.950 17 S CB 1.840 64.983 63.200 -0.095 0.000 1.056 17 S HN 0.599 nan 8.310 nan 0.000 0.481 18 L N 1.974 123.081 121.223 -0.194 0.000 2.424 18 L HA 0.642 4.983 4.340 0.002 0.000 0.258 18 L C -0.889 175.829 176.870 -0.252 0.000 0.995 18 L CA -0.512 54.204 54.840 -0.206 0.000 0.821 18 L CB 1.988 43.914 42.059 -0.221 0.000 1.383 18 L HN 0.726 nan 8.230 nan 0.000 0.410 19 R N 4.017 124.405 120.500 -0.188 0.000 2.310 19 R HA 0.675 5.016 4.340 0.002 0.000 0.324 19 R C -1.638 174.591 176.300 -0.118 0.000 0.955 19 R CA -0.560 55.447 56.100 -0.156 0.000 0.830 19 R CB 0.806 31.053 30.300 -0.089 0.000 1.154 19 R HN 0.734 nan 8.270 nan 0.000 0.458 20 L N 2.855 123.981 121.223 -0.163 0.000 2.343 20 L HA 0.465 4.806 4.340 0.002 0.000 0.275 20 L C -0.376 176.581 176.870 0.145 0.000 1.056 20 L CA -0.688 54.096 54.840 -0.093 0.000 0.804 20 L CB 2.090 43.952 42.059 -0.329 0.000 1.203 20 L HN 0.700 nan 8.230 nan 0.000 0.440 21 S N 1.209 117.018 115.700 0.183 0.000 2.746 21 S HA 0.189 4.660 4.470 0.002 0.000 0.273 21 S C -0.677 173.979 174.600 0.093 0.000 1.172 21 S CA -0.634 57.639 58.200 0.123 0.000 1.116 21 S CB 1.180 64.435 63.200 0.091 0.000 1.057 21 S HN 0.682 nan 8.310 nan 0.000 0.483 22 c N 4.075 122.740 118.600 0.107 0.000 2.325 22 c HA 0.819 5.390 4.570 0.002 0.000 0.347 22 c C 0.688 174.676 174.090 -0.170 0.000 1.263 22 c CA -0.233 56.091 56.329 -0.009 0.000 1.806 22 c CB -1.389 41.054 42.510 -0.111 0.000 2.405 22 c HN 0.951 nan 8.230 nan 0.000 0.537 23 A N 4.964 127.692 122.820 -0.155 0.000 2.312 23 A HA 0.898 5.219 4.320 0.002 0.000 0.326 23 A C -0.124 177.310 177.584 -0.250 0.000 1.172 23 A CA -0.072 51.824 52.037 -0.235 0.000 0.821 23 A CB 1.002 19.903 19.000 -0.165 0.000 1.166 23 A HN 1.909 nan 8.150 nan 0.000 0.493 24 A N 1.177 123.758 122.820 -0.400 0.000 2.414 24 A HA 0.902 5.223 4.320 0.002 0.000 0.306 24 A C -0.164 177.142 177.584 -0.463 0.000 1.054 24 A CA 0.126 51.909 52.037 -0.423 0.000 0.724 24 A CB 1.321 19.974 19.000 -0.578 0.000 1.267 24 A HN 2.334 nan 8.150 nan 0.000 0.418 25 S N -0.164 115.282 115.700 -0.424 0.000 2.588 25 S HA 0.726 5.197 4.470 0.002 0.000 0.269 25 S C 0.372 174.779 174.600 -0.322 0.000 1.157 25 S CA 0.228 58.208 58.200 -0.366 0.000 0.824 25 S CB 0.981 64.061 63.200 -0.201 0.000 1.126 25 S HN 2.700 nan 8.310 nan 0.000 0.464 26 G N 0.134 108.808 108.800 -0.210 0.000 2.141 26 G HA2 0.021 3.982 3.960 0.002 0.000 0.242 26 G HA3 0.021 3.982 3.960 0.002 0.000 0.242 26 G C -0.183 174.790 174.900 0.122 0.000 0.982 26 G CA 0.490 45.568 45.100 -0.037 0.000 0.662 26 G HN 2.156 nan 8.290 nan 0.000 0.527 27 F N -2.636 117.310 119.950 -0.006 0.000 2.704 27 F HA 0.571 5.099 4.527 0.001 0.000 0.312 27 F C -0.143 175.736 175.800 0.132 0.000 1.108 27 F CA -0.878 57.150 58.000 0.047 0.000 1.005 27 F CB 0.142 39.145 39.000 0.006 0.000 1.277 27 F HN 0.073 nan 8.300 nan 0.000 0.445 28 T N 4.242 118.995 114.554 0.331 0.000 2.761 28 T HA -0.037 4.314 4.350 0.002 0.000 0.262 28 T C 0.823 175.781 174.700 0.430 0.000 0.968 28 T CA 0.403 62.658 62.100 0.260 0.000 1.235 28 T CB -0.561 68.422 68.868 0.192 0.000 0.925 28 T HN 0.598 nan 8.240 nan 0.000 0.545 29 F N 3.821 123.814 119.950 0.072 0.000 2.102 29 F HA -0.147 4.381 4.527 0.002 0.000 0.298 29 F C 2.350 178.272 175.800 0.203 0.000 1.105 29 F CA 1.734 59.815 58.000 0.135 0.000 1.239 29 F CB -0.602 38.326 39.000 -0.120 0.000 0.991 29 F HN 0.543 nan 8.300 nan 0.000 0.474 30 S N -1.007 114.699 115.700 0.010 0.000 2.693 30 S HA -0.122 4.349 4.470 0.002 0.000 0.243 30 S C 1.083 175.616 174.600 -0.111 0.000 0.973 30 S CA 1.152 59.281 58.200 -0.117 0.000 0.969 30 S CB -0.575 62.631 63.200 0.011 0.000 0.771 30 S HN 0.490 nan 8.310 nan 0.000 0.542 31 D N -0.011 120.333 120.400 -0.092 0.000 2.482 31 D HA 0.155 4.796 4.640 0.002 0.000 0.251 31 D C 0.170 176.341 176.300 -0.215 0.000 1.073 31 D CA 0.267 54.162 54.000 -0.175 0.000 0.892 31 D CB 0.228 40.867 40.800 -0.267 0.000 1.202 31 D HN 0.492 nan 8.370 nan 0.000 0.496 32 H N -0.183 118.918 119.070 0.051 0.000 2.472 32 H HA 0.175 4.732 4.556 0.002 0.000 0.335 32 H C -0.374 175.061 175.328 0.179 0.000 1.136 32 H CA -0.431 55.707 56.048 0.150 0.000 1.264 32 H CB 0.722 30.574 29.762 0.150 0.000 1.486 32 H HN -0.048 nan 8.280 nan 0.000 0.517 33 Y N 1.579 122.043 120.300 0.273 0.000 2.425 33 Y HA 0.003 4.554 4.550 0.002 0.000 0.331 33 Y C 0.585 176.681 175.900 0.326 0.000 1.157 33 Y CA 0.290 58.567 58.100 0.295 0.000 1.372 33 Y CB 0.458 39.170 38.460 0.420 0.000 1.253 33 Y HN 0.338 nan 8.280 nan 0.000 0.536 34 M N 4.099 123.907 119.600 0.346 0.000 2.436 34 M HA 0.311 4.792 4.480 0.002 0.000 0.331 34 M C -1.365 175.146 176.300 0.352 0.000 1.135 34 M CA -1.003 54.468 55.300 0.285 0.000 0.987 34 M CB 1.471 34.161 32.600 0.150 0.000 1.687 34 M HN 0.481 nan 8.290 nan 0.000 0.445 35 Y N -0.073 120.193 120.300 -0.057 0.000 2.485 35 Y HA 0.459 5.010 4.550 0.002 0.000 0.345 35 Y C -1.131 174.705 175.900 -0.107 0.000 0.998 35 Y CA -1.001 57.119 58.100 0.032 0.000 1.059 35 Y CB 1.717 40.203 38.460 0.043 0.000 1.234 35 Y HN 0.642 nan 8.280 nan 0.000 0.461 36 W N 2.837 124.265 121.300 0.213 0.000 2.361 36 W HA 0.709 5.370 4.660 0.001 0.000 0.314 36 W C -1.278 175.306 176.519 0.108 0.000 1.041 36 W CA -0.693 56.743 57.345 0.151 0.000 1.241 36 W CB 1.625 31.175 29.460 0.150 0.000 1.279 36 W HN 0.105 nan 8.180 nan 0.000 0.436 37 V N 5.085 125.254 119.914 0.424 0.000 2.495 37 V HA 0.559 4.680 4.120 0.002 0.000 0.298 37 V C 0.016 176.331 176.094 0.368 0.000 1.031 37 V CA -1.151 61.373 62.300 0.373 0.000 0.871 37 V CB 1.544 33.626 31.823 0.431 0.000 0.988 37 V HN 0.575 nan 8.190 nan 0.000 0.432 38 R N 3.654 124.235 120.500 0.136 0.000 2.787 38 R HA 0.814 5.155 4.340 0.002 0.000 0.271 38 R C -0.866 175.494 176.300 0.099 0.000 0.993 38 R CA -0.880 55.182 56.100 -0.064 0.000 0.993 38 R CB 2.090 32.006 30.300 -0.640 0.000 1.155 38 R HN 0.650 nan 8.270 nan 0.000 0.486 39 Q N 2.092 121.963 119.800 0.119 0.000 2.374 39 Q HA 0.383 4.724 4.340 0.002 0.000 0.250 39 Q C -1.272 174.796 176.000 0.113 0.000 0.918 39 Q CA -0.552 55.344 55.803 0.155 0.000 0.778 39 Q CB 2.032 30.927 28.738 0.263 0.000 1.328 39 Q HN 0.891 nan 8.270 nan 0.000 0.445 40 A N 4.519 127.386 122.820 0.078 0.000 2.536 40 A HA 0.298 4.619 4.320 0.002 0.000 0.234 40 A C -2.184 175.449 177.584 0.082 0.000 1.076 40 A CA -0.687 51.398 52.037 0.080 0.000 0.769 40 A CB -0.301 18.740 19.000 0.068 0.000 1.020 40 A HN 0.614 nan 8.150 nan 0.000 0.508 41 P HA 0.293 nan 4.420 nan 0.000 0.267 41 P C 0.518 177.853 177.300 0.058 0.000 1.328 41 P CA 1.763 64.899 63.100 0.060 0.000 0.990 41 P CB 0.116 31.840 31.700 0.039 0.000 1.168 42 G N 1.690 110.527 108.800 0.062 0.000 2.248 42 G HA2 -0.235 3.726 3.960 0.002 0.000 0.252 42 G HA3 -0.235 3.726 3.960 0.002 0.000 0.252 42 G C -0.047 174.884 174.900 0.052 0.000 1.085 42 G CA -0.227 44.905 45.100 0.053 0.000 0.845 42 G HN 0.529 nan 8.290 nan 0.000 0.494 43 K N -1.246 119.188 120.400 0.058 0.000 2.213 43 K HA 0.699 5.020 4.320 0.002 0.000 0.254 43 K C 1.070 177.703 176.600 0.055 0.000 1.062 43 K CA -0.380 55.939 56.287 0.053 0.000 0.884 43 K CB 1.043 33.576 32.500 0.055 0.000 1.437 43 K HN 0.513 nan 8.250 nan 0.000 0.464 44 G N 0.917 109.748 108.800 0.052 0.000 2.614 44 G HA2 0.217 4.178 3.960 0.002 0.000 0.239 44 G HA3 0.217 4.178 3.960 0.002 0.000 0.239 44 G C -0.273 174.671 174.900 0.073 0.000 1.240 44 G CA -0.321 44.812 45.100 0.054 0.000 0.842 44 G HN 0.376 nan 8.290 nan 0.000 0.584 45 L N 0.106 121.376 121.223 0.079 0.000 2.467 45 L HA 0.333 4.674 4.340 0.002 0.000 0.270 45 L C 0.713 177.666 176.870 0.139 0.000 1.205 45 L CA 0.336 55.247 54.840 0.119 0.000 0.828 45 L CB 0.798 42.926 42.059 0.115 0.000 1.101 45 L HN 0.575 nan 8.230 nan 0.000 0.479 46 E N 0.941 121.244 120.200 0.171 0.000 2.278 46 E HA 0.129 4.480 4.350 0.002 0.000 0.272 46 E C -1.842 174.903 176.600 0.242 0.000 0.890 46 E CA -0.780 55.723 56.400 0.172 0.000 0.770 46 E CB 1.290 31.040 29.700 0.084 0.000 1.212 46 E HN 0.461 nan 8.360 nan 0.000 0.415 47 W N 6.106 127.476 121.300 0.116 0.000 2.311 47 W HA 0.279 4.939 4.660 0.001 0.000 0.310 47 W C -0.459 176.130 176.519 0.117 0.000 1.274 47 W CA -0.153 57.272 57.345 0.132 0.000 1.215 47 W CB 0.876 30.399 29.460 0.105 0.000 1.227 47 W HN 0.364 nan 8.180 nan 0.000 0.523 48 V N 5.020 124.542 119.914 -0.653 0.000 2.627 48 V HA 0.442 4.562 4.120 0.002 0.000 0.239 48 V C 0.767 176.331 176.094 -0.884 0.000 1.077 48 V CA 0.961 62.912 62.300 -0.583 0.000 1.103 48 V CB -0.751 31.021 31.823 -0.086 0.000 0.802 48 V HN 0.688 nan 8.190 nan 0.000 0.482 49 A N -0.900 121.489 122.820 -0.718 0.000 2.566 49 A HA 0.689 5.010 4.320 0.002 0.000 0.297 49 A C -0.703 176.924 177.584 0.072 0.000 1.059 49 A CA -0.254 51.605 52.037 -0.298 0.000 0.691 49 A CB 1.667 20.818 19.000 0.251 0.000 1.282 49 A HN 0.080 nan 8.150 nan 0.000 0.401 50 T N 1.977 116.640 114.554 0.182 0.000 2.824 50 T HA 0.625 4.976 4.350 0.002 0.000 0.282 50 T C -0.713 174.055 174.700 0.114 0.000 0.993 50 T CA -0.113 61.993 62.100 0.011 0.000 0.967 50 T CB 0.933 69.593 68.868 -0.347 0.000 0.960 50 T HN 0.633 nan 8.240 nan 0.000 0.441 51 I N 2.994 123.621 120.570 0.095 0.000 2.509 51 I HA 0.476 4.647 4.170 0.002 0.000 0.293 51 I C 0.642 176.629 176.117 -0.218 0.000 1.020 51 I CA -0.599 60.712 61.300 0.017 0.000 1.088 51 I CB 1.643 39.682 38.000 0.066 0.000 1.267 51 I HN 0.773 nan 8.210 nan 0.000 0.430 52 S N 4.466 119.867 115.700 -0.498 0.000 2.580 52 S HA -0.008 4.463 4.470 0.002 0.000 0.261 52 S C 0.978 175.273 174.600 -0.510 0.000 1.366 52 S CA 0.125 57.627 58.200 -1.163 0.000 0.996 52 S CB 0.596 63.465 63.200 -0.552 0.000 0.902 52 S HN 0.747 nan 8.310 nan 0.000 0.566 53 D N 1.248 121.442 120.400 -0.342 0.000 2.084 53 D HA -0.087 4.554 4.640 0.002 0.000 0.194 53 D C 1.950 178.161 176.300 -0.149 0.000 0.990 53 D CA 1.662 55.577 54.000 -0.142 0.000 0.826 53 D CB -1.443 39.350 40.800 -0.012 0.000 0.971 53 D HN 0.711 nan 8.370 nan 0.000 0.453 54 G N -0.768 107.972 108.800 -0.100 0.000 2.598 54 G HA2 0.212 4.173 3.960 0.002 0.000 0.215 54 G HA3 0.212 4.173 3.960 0.002 0.000 0.215 54 G C 1.267 176.098 174.900 -0.115 0.000 1.131 54 G CA 0.607 45.654 45.100 -0.088 0.000 0.785 54 G HN 0.792 nan 8.290 nan 0.000 0.539 55 G N -0.728 107.985 108.800 -0.145 0.000 2.137 55 G HA2 -0.235 3.726 3.960 0.002 0.000 0.237 55 G HA3 -0.235 3.726 3.960 0.002 0.000 0.237 55 G C 0.937 175.728 174.900 -0.181 0.000 1.002 55 G CA 0.635 45.666 45.100 -0.115 0.000 0.702 55 G HN 0.507 nan 8.290 nan 0.000 0.515 56 S N -1.333 114.148 115.700 -0.365 0.000 2.526 56 S HA 0.370 4.841 4.470 0.002 0.000 0.220 56 S C 0.221 174.351 174.600 -0.784 0.000 1.017 56 S CA 0.112 57.943 58.200 -0.615 0.000 0.930 56 S CB 0.385 63.047 63.200 -0.898 0.000 0.856 56 S HN 0.520 nan 8.310 nan 0.000 0.497 57 Y N 2.015 122.258 120.300 -0.095 0.000 2.376 57 Y HA 0.543 5.094 4.550 0.001 0.000 0.340 57 Y C 0.228 175.997 175.900 -0.218 0.000 0.965 57 Y CA -1.050 56.955 58.100 -0.159 0.000 1.078 57 Y CB 1.564 39.970 38.460 -0.090 0.000 1.193 57 Y HN -0.081 nan 8.280 nan 0.000 0.452 58 T N -0.810 113.605 114.554 -0.232 0.000 2.893 58 T HA 0.686 5.037 4.350 0.002 0.000 0.291 58 T C -1.421 172.885 174.700 -0.656 0.000 1.028 58 T CA -1.059 60.837 62.100 -0.340 0.000 0.995 58 T CB 1.325 70.022 68.868 -0.284 0.000 1.051 58 T HN 0.375 nan 8.240 nan 0.000 0.470 59 Y N 0.375 120.470 120.300 -0.342 0.000 2.425 59 Y HA 0.669 5.220 4.550 0.002 0.000 0.344 59 Y C -0.891 174.786 175.900 -0.372 0.000 0.969 59 Y CA -1.333 56.694 58.100 -0.121 0.000 1.052 59 Y CB 1.681 40.233 38.460 0.155 0.000 1.215 59 Y HN 0.698 nan 8.280 nan 0.000 0.451 60 Y N -0.296 120.168 120.300 0.272 0.000 2.512 60 Y HA 0.502 5.053 4.550 0.001 0.000 0.348 60 Y C -0.068 175.815 175.900 -0.029 0.000 0.990 60 Y CA -1.557 56.494 58.100 -0.082 0.000 1.033 60 Y CB 2.052 40.471 38.460 -0.068 0.000 1.259 60 Y HN 0.567 nan 8.280 nan 0.000 0.461 61 S N -0.303 115.277 115.700 -0.201 0.000 2.564 61 S HA 0.038 4.509 4.470 0.002 0.000 0.278 61 S C 0.338 174.977 174.600 0.065 0.000 1.333 61 S CA -0.494 57.771 58.200 0.107 0.000 1.048 61 S CB 0.994 64.209 63.200 0.024 0.000 0.900 61 S HN 0.802 nan 8.310 nan 0.000 0.505 62 D N 2.291 122.759 120.400 0.112 0.000 2.191 62 D HA -0.220 4.421 4.640 0.002 0.000 0.195 62 D C 2.188 178.479 176.300 -0.015 0.000 1.003 62 D CA 2.205 56.238 54.000 0.055 0.000 0.867 62 D CB -0.266 40.572 40.800 0.063 0.000 0.926 62 D HN 0.746 nan 8.370 nan 0.000 0.450 63 S N -0.339 115.339 115.700 -0.038 0.000 2.369 63 S HA -0.243 4.228 4.470 0.002 0.000 0.225 63 S C 2.029 176.515 174.600 -0.189 0.000 1.043 63 S CA 1.924 60.066 58.200 -0.096 0.000 1.074 63 S CB -0.907 62.233 63.200 -0.100 0.000 0.962 63 S HN 0.283 nan 8.310 nan 0.000 0.433 64 V N -0.114 119.626 119.914 -0.290 0.000 3.444 64 V HA 0.413 4.534 4.120 0.002 0.000 0.308 64 V C 0.391 176.287 176.094 -0.330 0.000 1.371 64 V CA -0.277 61.721 62.300 -0.502 0.000 1.141 64 V CB -1.108 30.057 31.823 -1.097 0.000 1.037 64 V HN 0.516 nan 8.190 nan 0.000 0.433 65 E N 1.042 121.141 120.200 -0.168 0.000 2.415 65 E HA 0.385 4.736 4.350 0.002 0.000 0.263 65 E C 1.454 177.978 176.600 -0.126 0.000 0.995 65 E CA 1.010 57.344 56.400 -0.111 0.000 0.915 65 E CB 0.298 30.005 29.700 0.011 0.000 0.951 65 E HN 0.766 nan 8.360 nan 0.000 0.449 66 G N 4.250 112.952 108.800 -0.163 0.000 2.212 66 G HA2 -0.370 3.591 3.960 0.002 0.000 0.266 66 G HA3 -0.370 3.591 3.960 0.002 0.000 0.266 66 G C 1.095 175.947 174.900 -0.080 0.000 0.978 66 G CA 0.723 45.759 45.100 -0.106 0.000 0.632 66 G HN 0.647 nan 8.290 nan 0.000 0.537 67 R N -1.471 118.987 120.500 -0.070 0.000 2.167 67 R HA 0.439 4.780 4.340 0.002 0.000 0.201 67 R C 0.385 176.837 176.300 0.253 0.000 1.024 67 R CA 0.253 56.387 56.100 0.057 0.000 1.053 67 R CB 0.147 30.463 30.300 0.026 0.000 0.987 67 R HN 0.235 nan 8.270 nan 0.000 0.493 68 F N -0.135 119.659 119.950 -0.261 0.000 2.483 68 F HA 0.450 4.978 4.527 0.001 0.000 0.329 68 F C 0.030 175.558 175.800 -0.454 0.000 1.064 68 F CA -0.998 56.825 58.000 -0.295 0.000 0.986 68 F CB 1.976 40.822 39.000 -0.256 0.000 1.218 68 F HN -0.234 nan 8.300 nan 0.000 0.484 69 T N -0.376 114.094 114.554 -0.141 0.000 2.952 69 T HA 0.433 4.784 4.350 0.002 0.000 0.305 69 T C -0.616 174.174 174.700 0.151 0.000 1.064 69 T CA -0.776 61.278 62.100 -0.078 0.000 1.008 69 T CB 1.966 70.811 68.868 -0.039 0.000 1.078 69 T HN 0.576 nan 8.240 nan 0.000 0.459 70 T N 1.502 116.318 114.554 0.437 0.000 2.918 70 T HA 0.826 5.177 4.350 0.002 0.000 0.286 70 T C -0.659 174.240 174.700 0.331 0.000 1.026 70 T CA -0.292 62.060 62.100 0.419 0.000 1.031 70 T CB 0.734 69.939 68.868 0.561 0.000 1.046 70 T HN 0.963 nan 8.240 nan 0.000 0.479 71 S N 3.022 118.928 115.700 0.342 0.000 2.615 71 S HA 0.781 5.252 4.470 0.002 0.000 0.269 71 S C -1.397 173.418 174.600 0.359 0.000 1.161 71 S CA -1.295 57.068 58.200 0.271 0.000 0.817 71 S CB 1.558 64.871 63.200 0.188 0.000 1.131 71 S HN 1.064 nan 8.310 nan 0.000 0.467 72 R N -0.209 120.466 120.500 0.292 0.000 2.698 72 R HA 0.667 5.008 4.340 0.002 0.000 0.275 72 R C -2.099 174.385 176.300 0.307 0.000 1.001 72 R CA -0.657 55.647 56.100 0.339 0.000 0.896 72 R CB 1.549 32.026 30.300 0.294 0.000 1.218 72 R HN 0.573 nan 8.270 nan 0.000 0.462 73 D N 1.754 122.358 120.400 0.339 0.000 2.514 73 D HA 0.170 4.811 4.640 0.002 0.000 0.267 73 D C -0.013 176.432 176.300 0.242 0.000 1.165 73 D CA -0.494 53.661 54.000 0.259 0.000 0.958 73 D CB 0.571 41.547 40.800 0.293 0.000 0.992 73 D HN 0.509 nan 8.370 nan 0.000 0.506 74 N N 0.381 119.240 118.700 0.266 0.000 2.096 74 N HA -0.221 4.520 4.740 0.002 0.000 0.195 74 N C 1.634 177.278 175.510 0.223 0.000 1.017 74 N CA 1.670 54.910 53.050 0.316 0.000 0.870 74 N CB -0.074 38.502 38.487 0.148 0.000 1.024 74 N HN 0.430 nan 8.380 nan 0.000 0.434 75 S N -0.962 114.815 115.700 0.128 0.000 2.515 75 S HA 0.076 4.547 4.470 0.002 0.000 0.231 75 S C 1.214 175.841 174.600 0.045 0.000 0.987 75 S CA 0.623 58.869 58.200 0.077 0.000 0.936 75 S CB 0.159 63.392 63.200 0.056 0.000 0.766 75 S HN 0.138 nan 8.310 nan 0.000 0.528 76 K N 1.046 121.470 120.400 0.039 0.000 2.374 76 K HA 0.250 4.571 4.320 0.002 0.000 0.202 76 K C -0.203 176.311 176.600 -0.144 0.000 1.040 76 K CA -0.149 56.122 56.287 -0.026 0.000 1.085 76 K CB -0.085 32.420 32.500 0.009 0.000 0.873 76 K HN 0.272 nan 8.250 nan 0.000 0.539 77 N N 1.897 120.482 118.700 -0.193 0.000 2.725 77 N HA -0.128 4.613 4.740 0.002 0.000 0.251 77 N C -0.841 174.126 175.510 -0.905 0.000 1.031 77 N CA 1.102 53.759 53.050 -0.655 0.000 0.720 77 N CB -1.356 36.826 38.487 -0.509 0.000 0.930 77 N HN 0.150 nan 8.380 nan 0.000 0.543 78 T N 0.407 114.586 114.554 -0.625 0.000 2.908 78 T HA 0.716 5.067 4.350 0.002 0.000 0.290 78 T C 0.022 174.511 174.700 -0.352 0.000 1.034 78 T CA -0.619 61.155 62.100 -0.543 0.000 1.010 78 T CB 2.612 71.171 68.868 -0.515 0.000 1.068 78 T HN 0.196 nan 8.240 nan 0.000 0.481 79 L N 1.765 122.781 121.223 -0.345 0.000 2.354 79 L HA 0.748 5.089 4.340 0.002 0.000 0.264 79 L C -1.990 174.834 176.870 -0.077 0.000 1.008 79 L CA -0.727 54.097 54.840 -0.026 0.000 0.819 79 L CB 1.672 43.771 42.059 0.067 0.000 1.339 79 L HN 0.726 nan 8.230 nan 0.000 0.420 80 Y N 3.546 124.107 120.300 0.434 0.000 2.492 80 Y HA 0.657 5.208 4.550 0.001 0.000 0.346 80 Y C -1.195 174.912 175.900 0.345 0.000 0.997 80 Y CA -0.845 57.463 58.100 0.347 0.000 1.025 80 Y CB 2.249 40.811 38.460 0.171 0.000 1.263 80 Y HN 0.461 nan 8.280 nan 0.000 0.454 81 L N 3.838 125.160 121.223 0.164 0.000 2.377 81 L HA 0.467 4.808 4.340 0.002 0.000 0.270 81 L C -0.911 175.767 176.870 -0.320 0.000 0.991 81 L CA -0.822 53.839 54.840 -0.299 0.000 0.851 81 L CB 1.186 42.540 42.059 -1.174 0.000 1.218 81 L HN 0.621 nan 8.230 nan 0.000 0.420 82 Q N 4.316 123.981 119.800 -0.226 0.000 2.314 82 Q HA 0.564 4.905 4.340 0.002 0.000 0.258 82 Q C -1.181 174.537 176.000 -0.470 0.000 0.954 82 Q CA 0.710 56.349 55.803 -0.273 0.000 0.890 82 Q CB 1.002 29.643 28.738 -0.162 0.000 1.210 82 Q HN 0.715 nan 8.270 nan 0.000 0.410 83 M N 4.168 123.467 119.600 -0.501 0.000 2.149 83 M HA 0.436 4.917 4.480 0.002 0.000 0.273 83 M C -1.593 174.500 176.300 -0.346 0.000 0.972 83 M CA -0.463 54.381 55.300 -0.759 0.000 0.984 83 M CB 1.268 33.303 32.600 -0.942 0.000 1.699 83 M HN 0.597 nan 8.290 nan 0.000 0.462 84 N N 0.645 119.252 118.700 -0.155 0.000 2.457 84 N HA 0.459 5.200 4.740 0.002 0.000 0.290 84 N C -0.487 175.039 175.510 0.027 0.000 1.232 84 N CA -0.317 52.700 53.050 -0.056 0.000 0.852 84 N CB 1.616 40.076 38.487 -0.045 0.000 1.313 84 N HN 0.696 nan 8.380 nan 0.000 0.522 85 S N -0.852 114.853 115.700 0.008 0.000 3.268 85 S HA -0.232 4.239 4.470 0.002 0.000 0.347 85 S C 0.253 174.888 174.600 0.058 0.000 0.925 85 S CA 0.184 58.398 58.200 0.024 0.000 1.286 85 S CB -2.053 61.157 63.200 0.016 0.000 0.890 85 S HN 0.448 nan 8.310 nan 0.000 0.495 86 L N 0.930 122.190 121.223 0.062 0.000 2.483 86 L HA 0.283 4.624 4.340 0.002 0.000 0.276 86 L C 1.276 178.190 176.870 0.073 0.000 1.213 86 L CA 0.368 55.268 54.840 0.099 0.000 0.843 86 L CB 0.217 42.315 42.059 0.064 0.000 1.107 86 L HN 0.501 nan 8.230 nan 0.000 0.487 87 R N 1.188 121.738 120.500 0.084 0.000 2.892 87 R HA 0.510 4.851 4.340 0.002 0.000 0.265 87 R C 0.683 177.027 176.300 0.073 0.000 1.025 87 R CA -0.401 55.735 56.100 0.060 0.000 0.982 87 R CB 1.228 31.551 30.300 0.039 0.000 1.185 87 R HN 0.665 nan 8.270 nan 0.000 0.484 88 A N 1.141 124.000 122.820 0.065 0.000 1.986 88 A HA -0.207 4.114 4.320 0.002 0.000 0.220 88 A C 1.263 178.894 177.584 0.079 0.000 1.171 88 A CA 1.686 53.768 52.037 0.075 0.000 0.640 88 A CB -0.454 18.587 19.000 0.068 0.000 0.811 88 A HN 0.823 nan 8.150 nan 0.000 0.451 89 E N 0.323 120.561 120.200 0.064 0.000 2.516 89 E HA -0.063 4.288 4.350 0.002 0.000 0.199 89 E C 0.403 177.050 176.600 0.079 0.000 1.069 89 E CA 0.717 57.151 56.400 0.058 0.000 0.876 89 E CB 0.010 29.728 29.700 0.030 0.000 0.843 89 E HN 0.534 nan 8.360 nan 0.000 0.530 90 D N 0.003 120.478 120.400 0.124 0.000 2.349 90 D HA -0.003 4.638 4.640 0.002 0.000 0.214 90 D C -0.079 176.388 176.300 0.278 0.000 1.063 90 D CA 0.315 54.450 54.000 0.225 0.000 0.847 90 D CB 0.334 41.307 40.800 0.288 0.000 0.933 90 D HN -0.020 nan 8.370 nan 0.000 0.513 91 T N 1.509 116.172 114.554 0.182 0.000 2.769 91 T HA 0.464 4.815 4.350 0.002 0.000 0.293 91 T C 0.055 174.861 174.700 0.178 0.000 0.931 91 T CA 0.066 62.266 62.100 0.167 0.000 1.139 91 T CB 0.632 69.568 68.868 0.113 0.000 0.881 91 T HN 0.147 nan 8.240 nan 0.000 0.532 92 A N 4.115 127.078 122.820 0.238 0.000 2.549 92 A HA 0.552 4.873 4.320 0.002 0.000 0.291 92 A C -1.092 176.654 177.584 0.269 0.000 1.034 92 A CA -0.914 51.244 52.037 0.201 0.000 0.655 92 A CB 0.633 19.680 19.000 0.080 0.000 1.299 92 A HN 0.709 nan 8.150 nan 0.000 0.427 93 I N 0.927 121.588 120.570 0.152 0.000 2.519 93 I HA 0.322 4.493 4.170 0.002 0.000 0.287 93 I C -0.964 175.196 176.117 0.072 0.000 1.047 93 I CA -0.087 61.263 61.300 0.082 0.000 1.381 93 I CB 0.652 38.601 38.000 -0.085 0.000 1.417 93 I HN 0.557 nan 8.210 nan 0.000 0.540 94 Y N 5.408 125.627 120.300 -0.136 0.000 2.328 94 Y HA 0.428 4.979 4.550 0.001 0.000 0.337 94 Y C -0.788 175.158 175.900 0.078 0.000 0.966 94 Y CA -0.710 57.426 58.100 0.060 0.000 1.136 94 Y CB 0.972 39.482 38.460 0.084 0.000 1.170 94 Y HN 0.285 nan 8.280 nan 0.000 0.470 95 Y N 2.278 122.873 120.300 0.492 0.000 2.335 95 Y HA 0.473 5.024 4.550 0.001 0.000 0.338 95 Y C 0.339 176.383 175.900 0.240 0.000 0.977 95 Y CA -1.298 57.043 58.100 0.402 0.000 1.114 95 Y CB 1.105 39.850 38.460 0.475 0.000 1.182 95 Y HN 0.714 nan 8.280 nan 0.000 0.463 96 c N 1.569 120.218 118.600 0.082 0.000 2.398 96 c HA 0.942 5.513 4.570 0.002 0.000 0.364 96 c C 0.108 174.010 174.090 -0.314 0.000 1.219 96 c CA -0.491 55.553 56.329 -0.475 0.000 2.312 96 c CB 0.238 42.203 42.510 -0.909 0.000 2.428 96 c HN 0.935 nan 8.230 nan 0.000 0.564 97 S N 2.070 117.526 115.700 -0.408 0.000 2.550 97 S HA 0.615 5.086 4.470 0.002 0.000 0.270 97 S C -1.063 173.388 174.600 -0.249 0.000 1.145 97 S CA -0.810 57.094 58.200 -0.493 0.000 0.852 97 S CB 1.161 63.626 63.200 -1.225 0.000 1.119 97 S HN 1.225 nan 8.310 nan 0.000 0.465 98 R N 0.763 121.145 120.500 -0.197 0.000 2.368 98 R HA 0.482 4.823 4.340 0.002 0.000 0.302 98 R C -1.721 174.490 176.300 -0.148 0.000 1.002 98 R CA -0.631 55.401 56.100 -0.114 0.000 0.929 98 R CB 0.718 30.868 30.300 -0.250 0.000 1.073 98 R HN 0.803 nan 8.270 nan 0.000 0.464 99 Y N 4.618 124.805 120.300 -0.188 0.000 2.402 99 Y HA 0.269 4.820 4.550 0.001 0.000 0.332 99 Y C -0.495 175.395 175.900 -0.017 0.000 0.960 99 Y CA -0.961 56.999 58.100 -0.232 0.000 1.228 99 Y CB 0.578 38.811 38.460 -0.378 0.000 1.120 99 Y HN 0.595 nan 8.280 nan 0.000 0.491 100 R N 5.926 126.169 120.500 -0.428 0.000 2.351 100 R HA 0.083 4.424 4.340 0.002 0.000 0.318 100 R C -1.371 174.670 176.300 -0.432 0.000 1.055 100 R CA -0.207 55.743 56.100 -0.251 0.000 0.968 100 R CB 0.122 30.264 30.300 -0.264 0.000 0.974 100 R HN 0.775 nan 8.270 nan 0.000 0.439 101 Y N 3.621 123.778 120.300 -0.239 0.000 2.377 101 Y HA 0.075 4.627 4.550 0.002 0.000 0.330 101 Y C -0.417 175.360 175.900 -0.206 0.000 1.108 101 Y CA 0.035 57.974 58.100 -0.270 0.000 1.308 101 Y CB 1.015 39.413 38.460 -0.103 0.000 1.216 101 Y HN 0.637 nan 8.280 nan 0.000 0.518 102 D N 4.762 124.773 120.400 -0.649 0.000 2.483 102 D HA 0.199 4.840 4.640 0.002 0.000 0.281 102 D C -0.852 175.095 176.300 -0.587 0.000 1.174 102 D CA -0.181 53.186 54.000 -1.055 0.000 0.938 102 D CB 0.311 40.171 40.800 -1.567 0.000 1.002 102 D HN 0.661 nan 8.370 nan 0.000 0.501 103 D N 0.846 120.848 120.400 -0.664 0.000 3.054 103 D HA 0.512 5.153 4.640 0.002 0.000 0.209 103 D C 0.098 176.191 176.300 -0.344 0.000 1.527 103 D CA 0.291 54.046 54.000 -0.408 0.000 1.427 103 D CB 0.027 40.631 40.800 -0.327 0.000 1.059 103 D HN 0.337 nan 8.370 nan 0.000 0.243 104 A N -0.256 122.286 122.820 -0.463 0.000 2.567 104 A HA 0.661 4.982 4.320 0.002 0.000 0.289 104 A C -1.316 176.192 177.584 -0.127 0.000 1.177 104 A CA -0.594 51.357 52.037 -0.142 0.000 0.694 104 A CB 0.854 19.801 19.000 -0.089 0.000 1.292 104 A HN 0.105 nan 8.150 nan 0.000 0.425 105 M N 2.288 121.917 119.600 0.049 0.000 2.264 105 M HA 0.158 4.639 4.480 0.002 0.000 0.340 105 M C 0.122 176.479 176.300 0.095 0.000 1.420 105 M CA -0.209 55.067 55.300 -0.041 0.000 1.254 105 M CB 0.196 32.750 32.600 -0.077 0.000 1.575 105 M HN 0.815 nan 8.290 nan 0.000 0.452 106 D N 2.078 122.427 120.400 -0.085 0.000 2.338 106 D HA -0.052 4.589 4.640 0.002 0.000 0.224 106 D C -0.133 176.067 176.300 -0.167 0.000 0.967 106 D CA 0.978 54.869 54.000 -0.182 0.000 0.896 106 D CB -0.015 40.532 40.800 -0.421 0.000 1.028 106 D HN 0.409 nan 8.370 nan 0.000 0.493 107 Y N -0.843 119.475 120.300 0.030 0.000 2.387 107 Y HA 0.446 4.997 4.550 0.001 0.000 0.336 107 Y C -0.490 175.490 175.900 0.133 0.000 1.067 107 Y CA -1.126 57.034 58.100 0.099 0.000 1.114 107 Y CB 1.316 39.718 38.460 -0.096 0.000 1.208 107 Y HN -0.176 nan 8.280 nan 0.000 0.458 108 W N 0.426 121.821 121.300 0.159 0.000 2.962 108 W HA 0.679 5.341 4.660 0.002 0.000 0.341 108 W C 0.023 176.644 176.519 0.170 0.000 1.155 108 W CA -1.321 56.104 57.345 0.133 0.000 1.165 108 W CB 1.290 30.789 29.460 0.065 0.000 1.435 108 W HN 0.626 nan 8.180 nan 0.000 0.546 109 G N -0.009 109.043 108.800 0.420 0.000 2.511 109 G HA2 0.403 4.364 3.960 0.002 0.000 0.316 109 G HA3 0.403 4.364 3.960 0.002 0.000 0.316 109 G C 0.359 175.496 174.900 0.395 0.000 1.210 109 G CA -0.462 44.831 45.100 0.321 0.000 0.969 109 G HN 0.572 nan 8.290 nan 0.000 0.492 110 Q N -0.485 119.471 119.800 0.260 0.000 2.050 110 Q HA 0.299 4.640 4.340 0.002 0.000 0.202 110 Q C 1.147 177.271 176.000 0.206 0.000 0.980 110 Q CA 0.945 56.887 55.803 0.232 0.000 0.840 110 Q CB -0.268 28.552 28.738 0.137 0.000 0.898 110 Q HN 1.681 nan 8.270 nan 0.000 0.424 111 G N -0.015 108.845 108.800 0.100 0.000 3.355 111 G HA2 -0.095 3.866 3.960 0.002 0.000 0.686 111 G HA3 -0.095 3.866 3.960 0.002 0.000 0.686 111 G C -0.660 174.204 174.900 -0.059 0.000 1.097 111 G CA -0.248 44.777 45.100 -0.125 0.000 0.881 111 G HN 0.318 nan 8.290 nan 0.000 0.550 112 T N 1.408 115.966 114.554 0.006 0.000 2.909 112 T HA 0.623 4.974 4.350 0.002 0.000 0.286 112 T C 0.482 175.186 174.700 0.006 0.000 1.002 112 T CA -0.382 61.723 62.100 0.008 0.000 1.074 112 T CB 1.000 69.878 68.868 0.016 0.000 0.984 112 T HN 1.183 nan 8.240 nan 0.000 0.495 113 L N 5.404 126.625 121.223 -0.003 0.000 2.312 113 L HA 0.689 5.030 4.340 0.002 0.000 0.281 113 L C -0.948 175.912 176.870 -0.017 0.000 1.070 113 L CA -0.130 54.719 54.840 0.014 0.000 0.805 113 L CB 1.253 43.315 42.059 0.004 0.000 1.174 113 L HN 0.428 nan 8.230 nan 0.000 0.434 114 V N 3.472 123.393 119.914 0.012 0.000 2.588 114 V HA 0.622 4.743 4.120 0.002 0.000 0.304 114 V C -0.594 175.513 176.094 0.023 0.000 1.042 114 V CA -0.429 61.837 62.300 -0.057 0.000 0.877 114 V CB 2.195 33.856 31.823 -0.271 0.000 0.996 114 V HN 0.887 nan 8.190 nan 0.000 0.425 115 T N 3.630 118.187 114.554 0.005 0.000 2.881 115 T HA 0.593 4.944 4.350 0.002 0.000 0.291 115 T C -0.725 174.008 174.700 0.056 0.000 0.990 115 T CA -0.542 61.579 62.100 0.034 0.000 0.976 115 T CB 1.645 70.517 68.868 0.007 0.000 0.970 115 T HN 0.292 nan 8.240 nan 0.000 0.438 116 V N 2.535 122.497 119.914 0.081 0.000 2.357 116 V HA 0.864 4.985 4.120 0.002 0.000 0.284 116 V C 0.030 176.196 176.094 0.120 0.000 1.018 116 V CA -0.408 61.944 62.300 0.087 0.000 0.841 116 V CB 1.236 33.107 31.823 0.081 0.000 0.991 116 V HN 1.006 nan 8.190 nan 0.000 0.437 117 S N 2.479 118.260 115.700 0.135 0.000 2.597 117 S HA 0.302 4.773 4.470 0.002 0.000 0.274 117 S C 0.691 175.354 174.600 0.104 0.000 1.132 117 S CA -0.160 58.132 58.200 0.153 0.000 0.835 117 S CB 2.121 65.497 63.200 0.294 0.000 1.092 117 S HN 0.587 nan 8.310 nan 0.000 0.457 118 S N 1.239 116.971 115.700 0.053 0.000 2.453 118 S HA 0.224 4.695 4.470 0.002 0.000 0.231 118 S C 0.942 175.523 174.600 -0.031 0.000 1.005 118 S CA 0.767 58.973 58.200 0.010 0.000 0.949 118 S CB -0.313 62.883 63.200 -0.006 0.000 0.774 118 S HN 0.922 nan 8.310 nan 0.000 0.510 119 A N 1.544 124.314 122.820 -0.083 0.000 2.445 119 A HA 0.479 4.800 4.320 0.002 0.000 0.242 119 A C 0.499 177.940 177.584 -0.237 0.000 1.075 119 A CA -0.275 51.597 52.037 -0.275 0.000 0.777 119 A CB 0.232 18.840 19.000 -0.654 0.000 1.013 119 A HN 0.275 nan 8.150 nan 0.000 0.493 120 S N 0.588 116.148 115.700 -0.234 0.000 2.580 120 S HA 0.330 4.801 4.470 0.002 0.000 0.274 120 S C 0.460 175.019 174.600 -0.069 0.000 1.329 120 S CA -0.347 57.789 58.200 -0.106 0.000 1.036 120 S CB 0.592 63.746 63.200 -0.076 0.000 0.919 120 S HN 0.762 nan 8.310 nan 0.000 0.515 121 T N 3.822 118.423 114.554 0.079 0.000 2.867 121 T HA 0.167 4.518 4.350 0.002 0.000 0.297 121 T C 0.035 174.830 174.700 0.159 0.000 0.989 121 T CA 0.254 62.471 62.100 0.196 0.000 1.159 121 T CB -0.034 68.921 68.868 0.144 0.000 0.928 121 T HN 0.397 nan 8.240 nan 0.000 0.538 122 K N 1.541 122.096 120.400 0.258 0.000 2.513 122 K HA 0.501 4.822 4.320 0.002 0.000 0.251 122 K C 0.140 176.918 176.600 0.296 0.000 0.939 122 K CA -0.683 55.724 56.287 0.200 0.000 0.793 122 K CB 1.879 34.440 32.500 0.102 0.000 1.241 122 K HN 0.772 nan 8.250 nan 0.000 0.431 123 G N 3.575 112.517 108.800 0.237 0.000 2.467 123 G HA2 0.268 4.229 3.960 0.002 0.000 0.257 123 G HA3 0.268 4.229 3.960 0.002 0.000 0.257 123 G C -2.388 172.583 174.900 0.118 0.000 1.227 123 G CA -0.876 44.374 45.100 0.250 0.000 0.835 123 G HN 0.345 nan 8.290 nan 0.000 0.556 124 P HA 0.182 nan 4.420 nan 0.000 0.276 124 P C -0.161 177.071 177.300 -0.114 0.000 1.230 124 P CA -0.228 62.846 63.100 -0.044 0.000 0.776 124 P CB 1.369 32.925 31.700 -0.239 0.000 0.888 125 S N 1.387 116.986 115.700 -0.168 0.000 2.584 125 S HA 0.324 4.795 4.470 0.002 0.000 0.273 125 S C 0.130 174.362 174.600 -0.613 0.000 1.311 125 S CA -0.494 57.471 58.200 -0.392 0.000 1.034 125 S CB 0.562 63.489 63.200 -0.455 0.000 0.939 125 S HN 0.243 nan 8.310 nan 0.000 0.513 126 V N 4.173 123.702 119.914 -0.642 0.000 2.407 126 V HA 0.492 4.613 4.120 0.002 0.000 0.291 126 V C -0.936 174.841 176.094 -0.529 0.000 1.018 126 V CA -0.544 61.452 62.300 -0.506 0.000 0.842 126 V CB 0.399 32.066 31.823 -0.259 0.000 0.996 126 V HN 0.755 nan 8.190 nan 0.000 0.426 127 F N 5.880 125.836 119.950 0.009 0.000 2.507 127 F HA 0.678 5.206 4.527 0.002 0.000 0.327 127 F C -2.078 173.740 175.800 0.031 0.000 1.068 127 F CA -2.768 55.244 58.000 0.020 0.000 0.965 127 F CB 1.937 40.950 39.000 0.023 0.000 1.192 127 F HN 0.283 nan 8.300 nan 0.000 0.476 128 P HA 0.234 nan 4.420 nan 0.000 0.276 128 P C -1.050 176.347 177.300 0.161 0.000 1.244 128 P CA -0.285 62.918 63.100 0.171 0.000 0.801 128 P CB 1.374 33.159 31.700 0.142 0.000 1.006 129 L N 1.250 122.562 121.223 0.147 0.000 2.301 129 L HA 0.478 4.819 4.340 0.002 0.000 0.278 129 L C 0.553 177.475 176.870 0.085 0.000 1.022 129 L CA -0.886 54.018 54.840 0.106 0.000 0.854 129 L CB 1.082 43.201 42.059 0.100 0.000 1.226 129 L HN 0.373 nan 8.230 nan 0.000 0.429 130 A N 5.710 128.569 122.820 0.065 0.000 2.366 130 A HA 0.555 4.876 4.320 0.002 0.000 0.272 130 A C -2.100 175.503 177.584 0.032 0.000 1.135 130 A CA -1.110 50.960 52.037 0.055 0.000 0.804 130 A CB -0.139 18.890 19.000 0.049 0.000 1.064 130 A HN 0.449 nan 8.150 nan 0.000 0.499 131 P HA 0.065 nan 4.420 nan 0.000 0.271 131 P C 0.057 177.362 177.300 0.008 0.000 1.380 131 P CA 0.068 63.170 63.100 0.002 0.000 0.992 131 P CB 0.364 32.054 31.700 -0.017 0.000 1.230 132 S N 3.258 118.962 115.700 0.007 0.000 2.629 132 S HA 0.069 4.540 4.470 0.002 0.000 0.302 132 S C 1.171 175.773 174.600 0.003 0.000 1.244 132 S CA 0.852 59.056 58.200 0.006 0.000 1.098 132 S CB -0.629 62.574 63.200 0.004 0.000 0.858 132 S HN 0.663 nan 8.310 nan 0.000 0.502 133 S N 2.305 118.008 115.700 0.006 0.000 1.762 133 S HA -0.210 4.261 4.470 0.002 0.000 0.244 133 S C 0.999 175.604 174.600 0.007 0.000 0.965 133 S CA 1.940 60.145 58.200 0.009 0.000 1.348 133 S CB -2.280 60.927 63.200 0.011 0.000 1.653 133 S HN 1.728 nan 8.310 nan 0.000 0.536 134 K N 0.929 121.331 120.400 0.005 0.000 2.413 134 K HA 0.717 5.038 4.320 0.002 0.000 0.204 134 K C 0.415 177.017 176.600 0.002 0.000 1.041 134 K CA 1.149 57.439 56.287 0.004 0.000 1.082 134 K CB 0.398 32.899 32.500 0.003 0.000 0.871 134 K HN 1.007 nan 8.250 nan 0.000 0.535 135 S N 2.105 117.806 115.700 0.002 0.000 2.573 135 S HA 0.108 4.579 4.470 0.002 0.000 0.297 135 S C 0.987 175.589 174.600 0.002 0.000 1.280 135 S CA 0.513 58.714 58.200 0.000 0.000 1.061 135 S CB 0.094 63.292 63.200 -0.002 0.000 0.812 135 S HN 0.780 nan 8.310 nan 0.000 0.500 136 T N 1.992 116.547 114.554 0.002 0.000 2.914 136 T HA 0.795 5.146 4.350 0.002 0.000 0.313 136 T C 0.332 175.031 174.700 -0.001 0.000 1.137 136 T CA 0.007 62.107 62.100 -0.000 0.000 0.946 136 T CB 0.115 68.984 68.868 0.001 0.000 1.558 136 T HN 1.842 nan 8.240 nan 0.000 0.565 137 S N -1.725 113.973 115.700 -0.003 0.000 2.791 137 S HA 0.467 4.938 4.470 0.002 0.000 0.261 137 S C 0.179 174.778 174.600 -0.001 0.000 0.684 137 S CA -0.508 57.691 58.200 -0.002 0.000 1.126 137 S CB -1.294 nan 63.200 nan 0.000 1.400 137 S HN 1.809 nan 8.310 nan 0.000 0.522 138 G N 0.239 109.038 108.800 -0.001 0.000 2.469 138 G HA2 0.538 4.499 3.960 0.002 0.000 0.229 138 G HA3 0.538 4.499 3.960 0.002 0.000 0.229 138 G C 1.088 175.985 174.900 -0.005 0.000 1.222 138 G CA 0.949 46.048 45.100 -0.003 0.000 0.861 138 G HN 1.956 nan 8.290 nan 0.000 0.538 139 G N -1.253 107.542 108.800 -0.008 0.000 2.446 139 G HA2 0.438 4.399 3.960 0.002 0.000 0.202 139 G HA3 0.438 4.399 3.960 0.002 0.000 0.202 139 G C 0.113 175.007 174.900 -0.010 0.000 1.842 139 G CA 0.793 45.888 45.100 -0.008 0.000 0.703 139 G HN 1.445 nan 8.290 nan 0.000 0.731 140 T N -0.220 114.323 114.554 -0.019 0.000 3.352 140 T HA 0.251 4.602 4.350 0.002 0.000 0.422 140 T C -0.420 174.259 174.700 -0.035 0.000 0.769 140 T CA 0.253 62.335 62.100 -0.029 0.000 2.235 140 T CB -1.681 67.176 68.868 -0.019 0.000 1.726 140 T HN 1.533 nan 8.240 nan 0.000 0.747 141 A N 1.647 124.434 122.820 -0.055 0.000 2.386 141 A HA 0.983 5.304 4.320 0.002 0.000 0.311 141 A C 0.017 177.540 177.584 -0.101 0.000 1.068 141 A CA -0.125 51.876 52.037 -0.059 0.000 0.743 141 A CB 1.757 20.729 19.000 -0.048 0.000 1.258 141 A HN 1.536 nan 8.150 nan 0.000 0.429 142 A N 1.236 124.007 122.820 -0.082 0.000 2.337 142 A HA 0.837 5.158 4.320 0.002 0.000 0.329 142 A C -0.552 176.976 177.584 -0.094 0.000 1.146 142 A CA -0.420 51.554 52.037 -0.105 0.000 0.800 142 A CB 0.642 19.611 19.000 -0.050 0.000 1.220 142 A HN 2.033 nan 8.150 nan 0.000 0.472 143 L N -0.533 120.605 121.223 -0.141 0.000 2.397 143 L HA 1.102 5.443 4.340 0.002 0.000 0.251 143 L C 0.100 176.954 176.870 -0.027 0.000 1.064 143 L CA 0.091 54.884 54.840 -0.079 0.000 0.859 143 L CB 1.428 43.418 42.059 -0.115 0.000 1.468 143 L HN 1.543 nan 8.230 nan 0.000 0.411 144 G N -1.482 107.406 108.800 0.148 0.000 2.360 144 G HA2 0.436 4.397 3.960 0.002 0.000 0.276 144 G HA3 0.436 4.397 3.960 0.002 0.000 0.276 144 G C -1.969 173.149 174.900 0.364 0.000 1.256 144 G CA -0.091 45.241 45.100 0.388 0.000 0.890 144 G HN 0.830 nan 8.290 nan 0.000 0.486 145 c N -0.144 118.652 118.600 0.326 0.000 2.396 145 c HA 0.678 5.249 4.570 0.002 0.000 0.321 145 c C -0.203 173.964 174.090 0.129 0.000 1.233 145 c CA -0.527 55.901 56.329 0.165 0.000 1.440 145 c CB 0.462 42.988 42.510 0.027 0.000 2.110 145 c HN 0.769 nan 8.230 nan 0.000 0.473 146 L N 5.062 126.366 121.223 0.135 0.000 2.283 146 L HA 0.544 4.885 4.340 0.002 0.000 0.287 146 L C -0.390 176.504 176.870 0.041 0.000 1.073 146 L CA 0.438 55.362 54.840 0.140 0.000 0.822 146 L CB 0.727 42.940 42.059 0.258 0.000 1.186 146 L HN 0.529 nan 8.230 nan 0.000 0.436 147 V N 5.739 125.655 119.914 0.004 0.000 2.277 147 V HA 0.429 4.549 4.120 0.002 0.000 0.269 147 V C 0.048 176.158 176.094 0.027 0.000 1.036 147 V CA -0.633 61.608 62.300 -0.099 0.000 0.821 147 V CB 0.791 32.500 31.823 -0.190 0.000 1.052 147 V HN 0.741 nan 8.190 nan 0.000 0.462 148 K N 3.002 123.418 120.400 0.027 0.000 2.259 148 K HA 0.566 4.887 4.320 0.002 0.000 0.249 148 K C -0.599 176.116 176.600 0.192 0.000 0.942 148 K CA -0.314 56.079 56.287 0.176 0.000 0.816 148 K CB 1.151 33.802 32.500 0.251 0.000 1.155 148 K HN 0.519 nan 8.250 nan 0.000 0.428 149 D N 2.272 122.807 120.400 0.225 0.000 3.026 149 D HA -0.210 4.431 4.640 0.002 0.000 0.248 149 D C -1.394 175.020 176.300 0.190 0.000 1.100 149 D CA 1.367 55.457 54.000 0.151 0.000 0.855 149 D CB -1.361 39.511 40.800 0.119 0.000 1.011 149 D HN 0.536 nan 8.370 nan 0.000 0.423 150 Y N -1.360 118.980 120.300 0.065 0.000 2.625 150 Y HA 0.814 5.365 4.550 0.002 0.000 0.338 150 Y C -1.355 174.689 175.900 0.240 0.000 1.123 150 Y CA -1.680 56.430 58.100 0.015 0.000 1.046 150 Y CB 1.765 40.065 38.460 -0.266 0.000 1.299 150 Y HN 0.029 nan 8.280 nan 0.000 0.464 151 F N 2.646 122.665 119.950 0.115 0.000 2.648 151 F HA 0.406 4.934 4.527 0.002 0.000 0.312 151 F C -3.055 172.970 175.800 0.376 0.000 1.028 151 F CA -1.347 56.787 58.000 0.224 0.000 1.035 151 F CB 1.531 40.591 39.000 0.099 0.000 1.278 151 F HN 0.488 nan 8.300 nan 0.000 0.508 152 P HA 0.154 nan 4.420 nan 0.000 0.297 152 P C -0.763 176.560 177.300 0.038 0.000 1.303 152 P CA -0.079 62.798 63.100 -0.371 0.000 0.753 152 P CB 0.681 32.151 31.700 -0.383 0.000 1.281 153 E N 0.339 120.383 120.200 -0.260 0.000 2.436 153 E HA 0.109 4.460 4.350 0.002 0.000 0.262 153 E C -1.832 174.793 176.600 0.042 0.000 1.063 153 E CA -0.330 55.998 56.400 -0.120 0.000 0.944 153 E CB -0.484 28.997 29.700 -0.365 0.000 0.950 153 E HN 0.418 nan 8.360 nan 0.000 0.444 154 P HA 0.200 nan 4.420 nan 0.000 0.327 154 P C -0.771 176.614 177.300 0.142 0.000 1.460 154 P CA -0.687 62.481 63.100 0.112 0.000 1.255 154 P CB 1.695 33.409 31.700 0.023 0.000 1.836 155 V N -0.489 119.439 119.914 0.023 0.000 2.953 155 V HA 0.804 4.925 4.120 0.002 0.000 0.304 155 V C 0.052 176.100 176.094 -0.077 0.000 1.073 155 V CA -0.142 62.075 62.300 -0.139 0.000 1.064 155 V CB 0.626 32.136 31.823 -0.522 0.000 1.047 155 V HN 0.748 nan 8.190 nan 0.000 0.478 156 T N 0.435 114.942 114.554 -0.079 0.000 2.879 156 T HA 0.728 5.079 4.350 0.002 0.000 0.290 156 T C -0.750 173.898 174.700 -0.087 0.000 0.993 156 T CA -0.629 61.438 62.100 -0.054 0.000 0.975 156 T CB 1.175 70.026 68.868 -0.029 0.000 0.981 156 T HN 0.773 nan 8.240 nan 0.000 0.439 157 V N 3.002 122.872 119.914 -0.073 0.000 2.513 157 V HA 0.863 4.984 4.120 0.002 0.000 0.299 157 V C 0.216 176.254 176.094 -0.094 0.000 1.035 157 V CA -0.637 61.583 62.300 -0.132 0.000 0.889 157 V CB 1.505 33.254 31.823 -0.124 0.000 0.988 157 V HN 1.231 nan 8.190 nan 0.000 0.440 158 S N 3.216 118.805 115.700 -0.185 0.000 2.595 158 S HA 0.789 5.260 4.470 0.002 0.000 0.281 158 S C -1.827 172.631 174.600 -0.237 0.000 1.117 158 S CA -0.762 57.391 58.200 -0.078 0.000 0.873 158 S CB 1.740 64.929 63.200 -0.019 0.000 1.108 158 S HN 0.513 nan 8.310 nan 0.000 0.477 159 W N 0.938 122.252 121.300 0.023 0.000 2.666 159 W HA 0.532 5.193 4.660 0.002 0.000 0.334 159 W C -0.142 176.401 176.519 0.041 0.000 1.051 159 W CA -0.249 57.121 57.345 0.042 0.000 1.224 159 W CB 0.726 30.220 29.460 0.057 0.000 1.405 159 W HN 0.871 nan 8.180 nan 0.000 0.513 160 N N 1.698 120.554 118.700 0.260 0.000 2.699 160 N HA -0.245 4.496 4.740 0.002 0.000 0.256 160 N C 0.104 175.666 175.510 0.088 0.000 0.993 160 N CA 1.534 54.675 53.050 0.151 0.000 0.759 160 N CB -1.584 36.996 38.487 0.155 0.000 0.906 160 N HN 0.521 nan 8.380 nan 0.000 0.541 161 S N -2.234 113.496 115.700 0.050 0.000 3.587 161 S HA -0.137 4.334 4.470 0.002 0.000 0.337 161 S C 1.272 175.895 174.600 0.039 0.000 1.119 161 S CA 1.714 59.930 58.200 0.026 0.000 0.976 161 S CB -1.611 61.599 63.200 0.017 0.000 0.922 161 S HN 1.709 nan 8.310 nan 0.000 0.503 162 G N -0.695 108.144 108.800 0.065 0.000 2.160 162 G HA2 -0.123 3.838 3.960 0.002 0.000 0.251 162 G HA3 -0.123 3.838 3.960 0.002 0.000 0.251 162 G C 0.709 175.652 174.900 0.072 0.000 1.008 162 G CA 0.881 46.025 45.100 0.072 0.000 0.724 162 G HN 1.591 nan 8.290 nan 0.000 0.514 163 A N -1.134 121.736 122.820 0.083 0.000 1.943 163 A HA 0.623 4.944 4.320 0.002 0.000 0.213 163 A C 1.201 178.832 177.584 0.078 0.000 1.181 163 A CA 1.487 53.564 52.037 0.066 0.000 0.653 163 A CB 0.165 19.198 19.000 0.055 0.000 0.833 163 A HN 1.403 nan 8.150 nan 0.000 0.451 164 L N 1.214 122.512 121.223 0.123 0.000 2.257 164 L HA 0.515 4.856 4.340 0.002 0.000 0.290 164 L C 0.754 177.692 176.870 0.113 0.000 1.044 164 L CA 1.074 55.983 54.840 0.116 0.000 0.810 164 L CB 1.311 43.468 42.059 0.164 0.000 1.193 164 L HN 0.286 nan 8.230 nan 0.000 0.425 165 T N -1.267 113.314 114.554 0.046 0.000 2.992 165 T HA 0.179 4.530 4.350 0.002 0.000 0.255 165 T C 0.484 175.158 174.700 -0.043 0.000 0.938 165 T CA 0.441 62.558 62.100 0.028 0.000 0.895 165 T CB -0.255 68.635 68.868 0.036 0.000 1.221 165 T HN 0.592 nan 8.240 nan 0.000 0.512 166 S N 0.851 116.519 115.700 -0.053 0.000 2.489 166 S HA 0.577 5.048 4.470 0.002 0.000 0.277 166 S C 1.390 175.906 174.600 -0.139 0.000 1.230 166 S CA 0.106 58.256 58.200 -0.082 0.000 1.053 166 S CB 0.558 63.730 63.200 -0.047 0.000 0.955 166 S HN 1.534 nan 8.310 nan 0.000 0.488 167 G N 1.398 110.079 108.800 -0.199 0.000 2.157 167 G HA2 -0.218 3.743 3.960 0.002 0.000 0.248 167 G HA3 -0.218 3.743 3.960 0.002 0.000 0.248 167 G C -0.047 174.595 174.900 -0.430 0.000 0.979 167 G CA -0.045 44.894 45.100 -0.269 0.000 0.650 167 G HN 1.053 nan 8.290 nan 0.000 0.529 168 V N 2.118 121.772 119.914 -0.434 0.000 2.567 168 V HA 0.665 4.786 4.120 0.002 0.000 0.289 168 V C 0.106 175.874 176.094 -0.543 0.000 1.049 168 V CA -0.721 61.335 62.300 -0.407 0.000 0.969 168 V CB 1.599 33.308 31.823 -0.190 0.000 0.995 168 V HN 0.356 nan 8.190 nan 0.000 0.471 169 H N 1.582 120.654 119.070 0.003 0.000 2.689 169 H HA 0.449 5.006 4.556 0.002 0.000 0.346 169 H C -0.708 174.660 175.328 0.067 0.000 1.037 169 H CA -0.444 55.586 56.048 -0.031 0.000 1.234 169 H CB 2.159 31.850 29.762 -0.118 0.000 1.572 169 H HN 0.542 nan 8.280 nan 0.000 0.524 170 T N 4.409 119.041 114.554 0.130 0.000 2.786 170 T HA 0.323 4.674 4.350 0.002 0.000 0.283 170 T C 0.141 174.879 174.700 0.063 0.000 0.992 170 T CA -0.507 61.701 62.100 0.181 0.000 0.954 170 T CB 0.348 69.314 68.868 0.163 0.000 0.934 170 T HN 0.160 nan 8.240 nan 0.000 0.440 171 F N 3.968 123.986 119.950 0.114 0.000 2.406 171 F HA 0.415 4.943 4.527 0.002 0.000 0.327 171 F C -1.502 174.346 175.800 0.081 0.000 1.153 171 F CA -1.878 56.175 58.000 0.089 0.000 1.218 171 F CB 0.126 39.178 39.000 0.087 0.000 1.215 171 F HN 0.357 nan 8.300 nan 0.000 0.570 172 P HA 0.303 nan 4.420 nan 0.000 0.274 172 P C -1.349 176.065 177.300 0.190 0.000 1.246 172 P CA -0.610 62.584 63.100 0.158 0.000 0.795 172 P CB 0.505 32.274 31.700 0.116 0.000 1.006 173 A N 1.015 123.922 122.820 0.144 0.000 2.363 173 A HA 0.492 4.813 4.320 0.002 0.000 0.270 173 A C -0.034 177.665 177.584 0.192 0.000 1.121 173 A CA -0.376 51.768 52.037 0.178 0.000 0.800 173 A CB -0.228 18.830 19.000 0.097 0.000 1.052 173 A HN 0.388 nan 8.150 nan 0.000 0.493 174 V N 1.590 121.640 119.914 0.225 0.000 2.435 174 V HA 0.532 4.653 4.120 0.002 0.000 0.290 174 V C 0.035 176.253 176.094 0.207 0.000 1.030 174 V CA -0.807 61.611 62.300 0.196 0.000 0.881 174 V CB 1.085 32.982 31.823 0.123 0.000 0.983 174 V HN 0.816 nan 8.190 nan 0.000 0.445 175 L N 4.292 125.598 121.223 0.137 0.000 2.325 175 L HA 0.368 4.709 4.340 0.002 0.000 0.284 175 L C 0.611 177.424 176.870 -0.095 0.000 1.089 175 L CA 0.230 54.978 54.840 -0.153 0.000 0.836 175 L CB 0.593 42.510 42.059 -0.236 0.000 1.184 175 L HN 0.828 nan 8.230 nan 0.000 0.444 176 Q N 1.748 121.483 119.800 -0.108 0.000 2.500 176 Q HA 0.080 4.421 4.340 0.002 0.000 0.215 176 Q C 1.284 177.247 176.000 -0.062 0.000 1.062 176 Q CA 0.411 56.182 55.803 -0.054 0.000 0.996 176 Q CB 0.644 29.362 28.738 -0.033 0.000 1.239 176 Q HN 0.790 nan 8.270 nan 0.000 0.578 177 S N -1.161 114.518 115.700 -0.036 0.000 2.603 177 S HA -0.084 4.387 4.470 0.002 0.000 0.229 177 S C 1.252 175.828 174.600 -0.040 0.000 0.972 177 S CA 0.669 58.849 58.200 -0.033 0.000 0.935 177 S CB -0.234 62.955 63.200 -0.019 0.000 0.769 177 S HN 0.578 nan 8.310 nan 0.000 0.536 178 S N 0.125 115.795 115.700 -0.050 0.000 2.548 178 S HA 0.465 4.936 4.470 0.002 0.000 0.215 178 S C 1.468 176.021 174.600 -0.079 0.000 0.976 178 S CA 0.164 58.333 58.200 -0.053 0.000 0.908 178 S CB -0.508 62.669 63.200 -0.039 0.000 0.781 178 S HN 1.371 nan 8.310 nan 0.000 0.519 179 G N 1.040 109.780 108.800 -0.100 0.000 2.198 179 G HA2 -0.197 3.764 3.960 0.002 0.000 0.257 179 G HA3 -0.197 3.764 3.960 0.002 0.000 0.257 179 G C -0.304 174.515 174.900 -0.135 0.000 1.042 179 G CA 0.390 45.418 45.100 -0.121 0.000 0.791 179 G HN 0.534 nan 8.290 nan 0.000 0.502 180 L N -1.402 119.718 121.223 -0.172 0.000 2.350 180 L HA 0.671 5.012 4.340 0.002 0.000 0.260 180 L C 0.094 176.771 176.870 -0.321 0.000 1.015 180 L CA -1.520 53.228 54.840 -0.152 0.000 0.821 180 L CB 1.686 43.712 42.059 -0.055 0.000 1.370 180 L HN 0.130 nan 8.230 nan 0.000 0.416 181 Y N 0.223 120.347 120.300 -0.292 0.000 2.403 181 Y HA 0.496 5.047 4.550 0.002 0.000 0.323 181 Y C 0.430 176.079 175.900 -0.418 0.000 1.226 181 Y CA -0.138 57.639 58.100 -0.539 0.000 1.235 181 Y CB 2.015 39.860 38.460 -1.025 0.000 1.248 181 Y HN 0.475 nan 8.280 nan 0.000 0.489 182 S N 3.215 118.995 115.700 0.134 0.000 2.543 182 S HA 0.767 5.238 4.470 0.002 0.000 0.271 182 S C -1.818 172.987 174.600 0.342 0.000 1.148 182 S CA -0.690 57.700 58.200 0.315 0.000 0.914 182 S CB 0.715 64.016 63.200 0.169 0.000 1.096 182 S HN 0.658 nan 8.310 nan 0.000 0.471 183 L N 0.698 122.120 121.223 0.332 0.000 2.510 183 L HA 1.020 5.361 4.340 0.002 0.000 0.252 183 L C -0.683 176.271 176.870 0.140 0.000 1.091 183 L CA -0.731 54.239 54.840 0.216 0.000 0.888 183 L CB 1.108 43.310 42.059 0.238 0.000 1.507 183 L HN 0.706 nan 8.230 nan 0.000 0.407 184 S N -1.011 114.770 115.700 0.135 0.000 2.570 184 S HA 0.858 5.328 4.470 0.002 0.000 0.286 184 S C -0.726 174.033 174.600 0.264 0.000 1.099 184 S CA -0.687 57.581 58.200 0.113 0.000 0.913 184 S CB 1.546 64.718 63.200 -0.047 0.000 1.085 184 S HN 0.855 nan 8.310 nan 0.000 0.480 185 S N 0.971 116.844 115.700 0.288 0.000 2.647 185 S HA 0.696 5.167 4.470 0.002 0.000 0.300 185 S C -0.543 174.342 174.600 0.476 0.000 1.129 185 S CA -0.594 57.868 58.200 0.437 0.000 1.029 185 S CB 0.519 63.971 63.200 0.419 0.000 1.007 185 S HN 1.114 nan 8.310 nan 0.000 0.484 186 V N 2.384 122.537 119.914 0.398 0.000 3.019 186 V HA 1.019 5.140 4.120 0.002 0.000 0.317 186 V C -0.509 175.550 176.094 -0.059 0.000 1.094 186 V CA -0.740 61.678 62.300 0.196 0.000 1.000 186 V CB 1.646 33.620 31.823 0.251 0.000 1.060 186 V HN 0.775 nan 8.190 nan 0.000 0.443 187 V N 1.199 120.969 119.914 -0.240 0.000 2.775 187 V HA 0.492 4.613 4.120 0.002 0.000 0.295 187 V C -0.314 175.582 176.094 -0.330 0.000 1.226 187 V CA 0.521 62.569 62.300 -0.420 0.000 0.934 187 V CB 1.883 33.186 31.823 -0.867 0.000 1.056 187 V HN 1.466 nan 8.190 nan 0.000 0.436 188 T N 6.433 120.851 114.554 -0.226 0.000 2.779 188 T HA 0.623 4.974 4.350 0.002 0.000 0.296 188 T C -0.344 174.226 174.700 -0.217 0.000 0.938 188 T CA 0.577 62.574 62.100 -0.171 0.000 1.119 188 T CB 0.238 69.057 68.868 -0.081 0.000 0.891 188 T HN 1.722 nan 8.240 nan 0.000 0.526 189 V N 3.228 123.006 119.914 -0.226 0.000 3.130 189 V HA 0.796 4.917 4.120 0.002 0.000 0.310 189 V C -2.998 173.039 176.094 -0.096 0.000 1.158 189 V CA -3.080 59.101 62.300 -0.198 0.000 1.029 189 V CB 1.542 33.115 31.823 -0.416 0.000 1.057 189 V HN 0.567 nan 8.190 nan 0.000 0.436 190 P HA 0.285 nan 4.420 nan 0.000 0.271 190 P C 0.841 178.150 177.300 0.014 0.000 1.226 190 P CA 0.254 63.357 63.100 0.005 0.000 0.765 190 P CB 1.031 32.751 31.700 0.033 0.000 0.835 191 S N 1.095 116.796 115.700 0.001 0.000 2.423 191 S HA -0.197 4.274 4.470 0.002 0.000 0.238 191 S C 1.838 176.455 174.600 0.028 0.000 1.028 191 S CA 1.612 59.818 58.200 0.010 0.000 1.000 191 S CB -0.452 62.750 63.200 0.004 0.000 0.797 191 S HN 0.535 nan 8.310 nan 0.000 0.487 192 S N 1.716 117.434 115.700 0.030 0.000 2.500 192 S HA -0.077 4.394 4.470 0.002 0.000 0.210 192 S C 0.987 175.619 174.600 0.052 0.000 1.101 192 S CA 1.114 59.335 58.200 0.034 0.000 1.272 192 S CB -0.500 62.717 63.200 0.027 0.000 1.071 192 S HN 0.686 nan 8.310 nan 0.000 0.397 193 S N 1.813 117.551 115.700 0.064 0.000 2.780 193 S HA 0.134 4.605 4.470 0.002 0.000 0.339 193 S C 0.081 174.776 174.600 0.158 0.000 1.183 193 S CA -0.078 58.170 58.200 0.081 0.000 1.358 193 S CB 0.448 63.694 63.200 0.075 0.000 1.167 193 S HN 0.481 nan 8.310 nan 0.000 0.556 194 L N 3.052 124.350 121.223 0.126 0.000 2.249 194 L HA 0.443 4.784 4.340 0.002 0.000 0.204 194 L C 1.854 178.795 176.870 0.119 0.000 1.135 194 L CA 1.205 56.147 54.840 0.171 0.000 1.070 194 L CB -0.687 41.436 42.059 0.107 0.000 2.194 194 L HN 0.672 nan 8.230 nan 0.000 0.504 195 G N -1.113 107.728 108.800 0.068 0.000 2.880 195 G HA2 0.053 4.014 3.960 0.002 0.000 0.209 195 G HA3 0.053 4.014 3.960 0.002 0.000 0.209 195 G C 1.133 176.048 174.900 0.025 0.000 1.157 195 G CA 1.102 46.230 45.100 0.046 0.000 0.779 195 G HN 0.465 nan 8.290 nan 0.000 0.539 196 T N -1.995 112.568 114.554 0.016 0.000 3.082 196 T HA 0.149 4.500 4.350 0.002 0.000 0.235 196 T C 1.107 175.774 174.700 -0.055 0.000 0.991 196 T CA 0.199 62.292 62.100 -0.012 0.000 1.220 196 T CB -0.174 68.690 68.868 -0.007 0.000 0.909 196 T HN 0.110 nan 8.240 nan 0.000 0.424 197 Q N 3.808 123.551 119.800 -0.096 0.000 2.295 197 Q HA 0.378 4.719 4.340 0.002 0.000 0.259 197 Q C -0.268 175.484 176.000 -0.414 0.000 0.976 197 Q CA -0.259 55.398 55.803 -0.244 0.000 0.923 197 Q CB 0.548 29.114 28.738 -0.286 0.000 1.185 197 Q HN 0.644 nan 8.270 nan 0.000 0.410 198 T N 1.709 116.058 114.554 -0.342 0.000 2.913 198 T HA 0.481 4.832 4.350 0.002 0.000 0.287 198 T C -0.623 173.809 174.700 -0.446 0.000 1.008 198 T CA -0.398 61.544 62.100 -0.263 0.000 1.067 198 T CB 0.469 69.290 68.868 -0.077 0.000 0.996 198 T HN 0.487 nan 8.240 nan 0.000 0.513 199 Y N 0.691 121.052 120.300 0.103 0.000 2.332 199 Y HA 0.547 5.098 4.550 0.002 0.000 0.326 199 Y C 0.064 176.114 175.900 0.251 0.000 0.978 199 Y CA -1.122 57.085 58.100 0.178 0.000 1.205 199 Y CB 1.000 39.546 38.460 0.143 0.000 1.131 199 Y HN 0.549 nan 8.280 nan 0.000 0.462 200 I N 1.850 122.633 120.570 0.355 0.000 2.793 200 I HA 0.457 4.628 4.170 0.002 0.000 0.313 200 I C -0.363 175.819 176.117 0.108 0.000 0.998 200 I CA -0.992 60.432 61.300 0.206 0.000 1.140 200 I CB 1.856 39.906 38.000 0.082 0.000 1.327 200 I HN 0.601 nan 8.210 nan 0.000 0.491 201 c N 3.564 122.028 118.600 -0.226 0.000 3.164 201 c HA 0.417 4.988 4.570 0.002 0.000 0.250 201 c C -0.445 173.327 174.090 -0.531 0.000 1.151 201 c CA -0.835 55.013 56.329 -0.802 0.000 1.449 201 c CB -1.697 40.316 42.510 -0.829 0.000 1.825 201 c HN 0.814 nan 8.230 nan 0.000 0.478 202 N N 2.140 120.586 118.700 -0.424 0.000 2.513 202 N HA 0.487 5.228 4.740 0.002 0.000 0.268 202 N C -0.820 174.532 175.510 -0.262 0.000 1.180 202 N CA -0.074 52.825 53.050 -0.252 0.000 0.948 202 N CB 1.089 39.481 38.487 -0.159 0.000 1.083 202 N HN 0.394 nan 8.380 nan 0.000 0.455 203 V N 2.310 122.109 119.914 -0.191 0.000 2.612 203 V HA 0.316 4.437 4.120 0.002 0.000 0.301 203 V C -0.870 175.153 176.094 -0.119 0.000 1.059 203 V CA -0.808 61.385 62.300 -0.179 0.000 0.886 203 V CB 1.684 33.383 31.823 -0.207 0.000 1.007 203 V HN 0.745 nan 8.190 nan 0.000 0.426 204 N N 2.847 121.488 118.700 -0.097 0.000 2.531 204 N HA 0.294 5.035 4.740 0.002 0.000 0.268 204 N C -1.081 174.433 175.510 0.007 0.000 1.023 204 N CA -0.393 52.630 53.050 -0.045 0.000 0.896 204 N CB 1.358 39.821 38.487 -0.041 0.000 1.233 204 N HN 0.812 nan 8.380 nan 0.000 0.512 205 H N 2.499 121.510 119.070 -0.098 0.000 2.787 205 H HA 0.099 4.656 4.556 0.002 0.000 0.275 205 H C 0.820 176.133 175.328 -0.024 0.000 1.183 205 H CA -0.084 55.926 56.048 -0.063 0.000 1.290 205 H CB 0.960 30.692 29.762 -0.050 0.000 1.438 205 H HN 0.463 nan 8.280 nan 0.000 0.487 206 K N 3.999 124.343 120.400 -0.094 0.000 2.211 206 K HA -0.013 4.308 4.320 0.002 0.000 0.203 206 K C -0.982 175.503 176.600 -0.191 0.000 1.050 206 K CA 0.647 56.866 56.287 -0.113 0.000 0.945 206 K CB -0.137 32.327 32.500 -0.059 0.000 0.732 206 K HN 0.495 nan 8.250 nan 0.000 0.451 207 P HA -0.076 nan 4.420 nan 0.000 0.226 207 P C 0.566 177.688 177.300 -0.297 0.000 1.153 207 P CA 1.103 64.006 63.100 -0.328 0.000 0.777 207 P CB 0.286 31.751 31.700 -0.393 0.000 0.794 208 S N -3.330 112.146 115.700 -0.374 0.000 2.540 208 S HA 0.123 4.594 4.470 0.002 0.000 0.222 208 S C 0.651 175.217 174.600 -0.057 0.000 1.008 208 S CA -0.316 57.813 58.200 -0.118 0.000 0.939 208 S CB -0.732 62.494 63.200 0.043 0.000 0.865 208 S HN -0.064 nan 8.310 nan 0.000 0.499 209 N N 1.452 120.104 118.700 -0.079 0.000 2.740 209 N HA -0.111 4.630 4.740 0.002 0.000 0.248 209 N C -1.160 174.339 175.510 -0.018 0.000 1.062 209 N CA 1.223 54.248 53.050 -0.042 0.000 0.704 209 N CB -1.876 36.593 38.487 -0.031 0.000 0.968 209 N HN 0.517 nan 8.380 nan 0.000 0.547 210 T N 0.976 115.529 114.554 -0.002 0.000 2.929 210 T HA 0.265 4.616 4.350 0.002 0.000 0.331 210 T C 0.539 175.236 174.700 -0.005 0.000 1.120 210 T CA -0.410 61.699 62.100 0.015 0.000 0.973 210 T CB 1.162 70.068 68.868 0.062 0.000 1.036 210 T HN 0.020 nan 8.240 nan 0.000 0.502 211 K N 2.596 122.983 120.400 -0.021 0.000 2.227 211 K HA 0.539 4.860 4.320 0.002 0.000 0.280 211 K C -0.673 175.898 176.600 -0.049 0.000 1.041 211 K CA -0.452 55.812 56.287 -0.038 0.000 0.905 211 K CB 0.865 33.344 32.500 -0.034 0.000 1.068 211 K HN 0.342 nan 8.250 nan 0.000 0.470 212 V N 1.989 121.859 119.914 -0.073 0.000 2.482 212 V HA 0.293 4.414 4.120 0.002 0.000 0.295 212 V C -1.064 174.967 176.094 -0.104 0.000 1.026 212 V CA -1.111 61.138 62.300 -0.086 0.000 0.856 212 V CB 1.624 33.382 31.823 -0.108 0.000 1.001 212 V HN 0.617 nan 8.190 nan 0.000 0.424 213 D N 3.535 123.887 120.400 -0.081 0.000 2.467 213 D HA 0.379 5.020 4.640 0.002 0.000 0.220 213 D C -0.126 176.133 176.300 -0.068 0.000 1.103 213 D CA -0.313 53.636 54.000 -0.085 0.000 0.886 213 D CB 1.789 42.556 40.800 -0.055 0.000 1.025 213 D HN 0.434 nan 8.370 nan 0.000 0.514 214 K N 1.560 121.902 120.400 -0.096 0.000 2.211 214 K HA 0.178 4.499 4.320 0.002 0.000 0.275 214 K C -0.234 176.369 176.600 0.006 0.000 1.024 214 K CA -0.632 55.625 56.287 -0.049 0.000 0.887 214 K CB 0.862 33.322 32.500 -0.065 0.000 1.084 214 K HN 0.004 nan 8.250 nan 0.000 0.463 215 K N 4.447 124.875 120.400 0.048 0.000 2.267 215 K HA 0.219 4.540 4.320 0.002 0.000 0.282 215 K C -1.084 175.596 176.600 0.133 0.000 1.078 215 K CA -0.584 55.763 56.287 0.099 0.000 0.903 215 K CB 0.651 33.196 32.500 0.075 0.000 1.111 215 K HN 0.354 nan 8.250 nan 0.000 0.475 216 V N 5.393 125.431 119.914 0.206 0.000 2.383 216 V HA 0.268 4.389 4.120 0.002 0.000 0.275 216 V C -0.407 175.798 176.094 0.185 0.000 1.036 216 V CA -0.332 62.091 62.300 0.204 0.000 0.889 216 V CB 0.819 32.808 31.823 0.276 0.000 0.985 216 V HN 0.935 nan 8.190 nan 0.000 0.459 217 E N 4.497 124.776 120.200 0.133 0.000 2.390 217 E HA 0.638 4.989 4.350 0.002 0.000 0.280 217 E C -3.065 173.584 176.600 0.081 0.000 0.992 217 E CA -1.767 54.701 56.400 0.113 0.000 0.790 217 E CB 1.146 30.908 29.700 0.103 0.000 1.248 217 E HN 0.382 nan 8.360 nan 0.000 0.447 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.130 63.100 0.050 0.000 0.800 218 P CB 0.000 31.726 31.700 0.043 0.000 0.726