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 2v8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGWQSYVDNL MCDGCCQEAA IVGYCDAKYV WAATAGGVFQ SITPVEIDMI DATA SEQUENCE VGKDREGFFT NGLTLGAKKC SVIRDSLYVD GDCTMDIRTK SQGGEPTYNV DATA SEQUENCE AVGRAGRVLV FVMGKEGVHG GGLNKKAYSM AKYLRDSGF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.608 177.584 0.039 0.000 1.274 1 A CA 0.000 52.073 52.037 0.061 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 G N -0.768 108.035 108.800 0.005 0.000 2.425 2 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.213 2 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.213 2 G C 1.192 176.031 174.900 -0.102 0.000 1.201 2 G CA 1.190 46.224 45.100 -0.111 0.000 0.799 2 G HN 0.525 nan 8.290 nan 0.000 0.534 3 W N 0.410 121.767 121.300 0.095 0.000 2.519 3 W HA 0.146 4.806 4.660 -0.001 0.000 0.266 3 W C 2.778 179.406 176.519 0.182 0.000 1.253 3 W CA 0.609 58.027 57.345 0.122 0.000 1.274 3 W CB 0.168 29.685 29.460 0.095 0.000 1.114 3 W HN 0.213 nan 8.180 nan 0.000 0.596 4 Q N 0.807 120.790 119.800 0.305 0.000 2.167 4 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 4 Q C 2.329 178.437 176.000 0.180 0.000 0.970 4 Q CA 2.245 58.179 55.803 0.217 0.000 0.855 4 Q CB -0.448 28.375 28.738 0.141 0.000 0.911 4 Q HN 0.227 nan 8.270 nan 0.000 0.438 5 S N -1.354 114.436 115.700 0.150 0.000 2.399 5 S HA -0.190 4.279 4.470 -0.002 0.000 0.231 5 S C 1.762 176.387 174.600 0.043 0.000 1.022 5 S CA 1.081 59.315 58.200 0.056 0.000 0.983 5 S CB -0.705 62.481 63.200 -0.023 0.000 0.803 5 S HN 0.513 nan 8.310 nan 0.000 0.480 6 Y N 1.443 121.788 120.300 0.075 0.000 2.263 6 Y HA 0.006 4.555 4.550 -0.002 0.000 0.292 6 Y C 2.782 178.747 175.900 0.108 0.000 1.130 6 Y CA 0.978 59.146 58.100 0.113 0.000 1.179 6 Y CB -0.389 38.232 38.460 0.270 0.000 0.998 6 Y HN 0.130 nan 8.280 nan 0.000 0.532 7 V N 0.116 120.199 119.914 0.282 0.000 2.295 7 V HA -0.298 3.821 4.120 -0.002 0.000 0.246 7 V C 1.727 177.890 176.094 0.115 0.000 1.049 7 V CA 2.098 64.511 62.300 0.189 0.000 1.024 7 V CB -0.530 31.403 31.823 0.182 0.000 0.648 7 V HN 0.386 nan 8.190 nan 0.000 0.447 8 D N -0.072 120.380 120.400 0.086 0.000 2.123 8 D HA -0.183 4.456 4.640 -0.002 0.000 0.196 8 D C 2.120 178.424 176.300 0.006 0.000 0.992 8 D CA 1.292 55.315 54.000 0.037 0.000 0.833 8 D CB -0.507 40.304 40.800 0.018 0.000 0.954 8 D HN 0.445 nan 8.370 nan 0.000 0.455 9 N N 0.626 119.314 118.700 -0.020 0.000 2.084 9 N HA -0.120 4.620 4.740 -0.002 0.000 0.190 9 N C 2.046 177.543 175.510 -0.022 0.000 1.030 9 N CA 0.659 53.671 53.050 -0.064 0.000 0.849 9 N CB -0.132 38.259 38.487 -0.159 0.000 1.012 9 N HN 0.174 nan 8.380 nan 0.000 0.423 10 L N 0.421 121.658 121.223 0.024 0.000 2.131 10 L HA -0.095 4.244 4.340 -0.002 0.000 0.210 10 L C 2.306 179.201 176.870 0.042 0.000 1.092 10 L CA 0.793 55.661 54.840 0.046 0.000 0.759 10 L CB -0.181 41.931 42.059 0.089 0.000 0.903 10 L HN 0.234 nan 8.230 nan 0.000 0.435 11 M N -1.942 117.681 119.600 0.040 0.000 2.541 11 M HA -0.076 4.403 4.480 -0.002 0.000 0.252 11 M C 2.344 178.651 176.300 0.012 0.000 1.125 11 M CA 0.508 55.827 55.300 0.031 0.000 1.091 11 M CB -1.202 31.420 32.600 0.035 0.000 1.420 11 M HN 0.381 nan 8.290 nan 0.000 0.486 12 C N 2.691 121.992 119.300 0.001 0.000 2.413 12 C HA -0.200 4.259 4.460 -0.002 0.000 0.277 12 C C 2.054 177.039 174.990 -0.009 0.000 1.265 12 C CA 1.993 61.005 59.018 -0.010 0.000 1.752 12 C CB -1.028 26.697 27.740 -0.024 0.000 1.998 12 C HN 0.659 nan 8.230 nan 0.000 0.489 13 D N -1.029 119.367 120.400 -0.006 0.000 2.349 13 D HA 0.206 4.845 4.640 -0.002 0.000 0.224 13 D C 1.521 177.819 176.300 -0.004 0.000 1.029 13 D CA 1.078 55.074 54.000 -0.005 0.000 0.879 13 D CB -0.672 40.125 40.800 -0.004 0.000 0.906 13 D HN 0.661 nan 8.370 nan 0.000 0.528 14 G N -0.032 108.766 108.800 -0.002 0.000 2.176 14 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.253 14 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.253 14 G C 1.202 176.099 174.900 -0.004 0.000 0.979 14 G CA 0.496 45.593 45.100 -0.005 0.000 0.641 14 G HN 0.779 nan 8.290 nan 0.000 0.530 15 C N -0.830 118.471 119.300 0.002 0.000 2.634 15 C HA 0.660 5.119 4.460 -0.002 0.000 0.268 15 C C 1.478 176.474 174.990 0.011 0.000 1.322 15 C CA -0.197 58.824 59.018 0.004 0.000 1.737 15 C CB -1.121 26.624 27.740 0.008 0.000 1.976 15 C HN 0.641 nan 8.230 nan 0.000 0.547 16 C N 2.413 121.721 119.300 0.014 0.000 2.355 16 C HA 0.476 4.935 4.460 -0.002 0.000 0.332 16 C C 1.648 176.628 174.990 -0.017 0.000 1.255 16 C CA -0.183 58.846 59.018 0.018 0.000 1.792 16 C CB 1.213 28.987 27.740 0.056 0.000 2.300 16 C HN 0.726 nan 8.230 nan 0.000 0.515 17 Q N 1.680 121.441 119.800 -0.065 0.000 2.331 17 Q HA 0.090 4.429 4.340 -0.002 0.000 0.203 17 Q C 0.150 176.083 176.000 -0.111 0.000 0.944 17 Q CA 0.918 56.649 55.803 -0.119 0.000 0.892 17 Q CB 0.332 28.932 28.738 -0.230 0.000 0.983 17 Q HN 0.921 nan 8.270 nan 0.000 0.482 18 E N -0.892 119.260 120.200 -0.080 0.000 2.423 18 E HA 0.767 5.116 4.350 -0.002 0.000 0.280 18 E C -1.703 175.022 176.600 0.209 0.000 1.030 18 E CA -1.000 55.389 56.400 -0.018 0.000 0.812 18 E CB 1.425 31.012 29.700 -0.189 0.000 1.313 18 E HN 0.124 nan 8.360 nan 0.000 0.456 19 A N 0.427 123.436 122.820 0.315 0.000 2.609 19 A HA 0.980 5.299 4.320 -0.002 0.000 0.291 19 A C -1.591 176.198 177.584 0.341 0.000 1.096 19 A CA -0.266 52.009 52.037 0.396 0.000 0.684 19 A CB 1.848 20.979 19.000 0.219 0.000 1.282 19 A HN 1.250 nan 8.150 nan 0.000 0.412 20 A N 0.329 123.256 122.820 0.178 0.000 2.594 20 A HA 0.660 4.980 4.320 -0.002 0.000 0.296 20 A C -1.660 175.941 177.584 0.028 0.000 1.061 20 A CA -0.377 51.706 52.037 0.078 0.000 0.689 20 A CB 0.917 19.892 19.000 -0.042 0.000 1.280 20 A HN 0.831 nan 8.150 nan 0.000 0.406 21 I N 1.808 122.371 120.570 -0.013 0.000 2.378 21 I HA 0.544 4.713 4.170 -0.002 0.000 0.291 21 I C -0.690 175.230 176.117 -0.329 0.000 0.992 21 I CA -0.671 60.521 61.300 -0.180 0.000 1.154 21 I CB 1.165 39.030 38.000 -0.225 0.000 1.315 21 I HN 0.316 nan 8.210 nan 0.000 0.448 22 V N 5.092 124.738 119.914 -0.447 0.000 2.482 22 V HA 0.508 4.627 4.120 -0.002 0.000 0.295 22 V C 0.610 176.250 176.094 -0.757 0.000 1.026 22 V CA -0.776 61.236 62.300 -0.479 0.000 0.856 22 V CB 1.836 33.586 31.823 -0.123 0.000 1.001 22 V HN 0.912 nan 8.190 nan 0.000 0.424 23 G N 2.790 110.826 108.800 -1.273 0.000 2.441 23 G HA2 0.297 4.257 3.960 -0.002 0.000 0.243 23 G HA3 0.297 4.257 3.960 -0.002 0.000 0.243 23 G C -0.093 174.658 174.900 -0.248 0.000 1.281 23 G CA 0.431 44.931 45.100 -0.999 0.000 0.854 23 G HN 1.156 nan 8.290 nan 0.000 0.560 24 Y N -1.108 119.044 120.300 -0.246 0.000 2.515 24 Y HA 0.269 4.818 4.550 -0.002 0.000 0.267 24 Y C 1.619 177.509 175.900 -0.016 0.000 1.058 24 Y CA 0.037 58.084 58.100 -0.088 0.000 1.231 24 Y CB -0.352 38.052 38.460 -0.093 0.000 1.350 24 Y HN 0.541 nan 8.280 nan 0.000 0.554 25 C N 0.946 119.912 119.300 -0.556 0.000 2.664 25 C HA 0.125 4.584 4.460 -0.002 0.000 0.285 25 C C 2.203 177.107 174.990 -0.144 0.000 1.386 25 C CA 1.309 60.049 59.018 -0.464 0.000 1.753 25 C CB -0.441 26.892 27.740 -0.678 0.000 2.115 25 C HN 0.604 nan 8.230 nan 0.000 0.577 26 D N 1.069 121.425 120.400 -0.073 0.000 2.234 26 D HA 0.243 4.882 4.640 -0.002 0.000 0.205 26 D C 0.562 176.922 176.300 0.100 0.000 0.962 26 D CA 1.433 55.451 54.000 0.029 0.000 0.855 26 D CB 0.296 41.138 40.800 0.069 0.000 0.951 26 D HN 0.624 nan 8.370 nan 0.000 0.500 27 A N 0.049 122.966 122.820 0.162 0.000 2.583 27 A HA 0.392 4.711 4.320 -0.002 0.000 0.292 27 A C -1.389 176.377 177.584 0.304 0.000 1.045 27 A CA -0.773 51.405 52.037 0.235 0.000 0.672 27 A CB 1.146 20.323 19.000 0.294 0.000 1.283 27 A HN -0.122 nan 8.150 nan 0.000 0.419 28 K N 1.384 121.956 120.400 0.288 0.000 2.354 28 K HA 0.587 4.906 4.320 -0.002 0.000 0.257 28 K C -1.372 175.443 176.600 0.357 0.000 1.062 28 K CA -0.144 56.291 56.287 0.247 0.000 0.971 28 K CB 0.625 33.226 32.500 0.168 0.000 1.305 28 K HN 0.715 nan 8.250 nan 0.000 0.449 29 Y N -2.537 117.830 120.300 0.112 0.000 2.677 29 Y HA 0.359 4.908 4.550 -0.002 0.000 0.334 29 Y C -0.943 175.040 175.900 0.139 0.000 1.196 29 Y CA -1.665 56.507 58.100 0.121 0.000 1.059 29 Y CB 0.589 39.139 38.460 0.150 0.000 1.315 29 Y HN -0.063 nan 8.280 nan 0.000 0.455 30 V N 2.609 122.613 119.914 0.149 0.000 2.470 30 V HA -0.065 4.054 4.120 -0.002 0.000 0.276 30 V C -0.184 175.996 176.094 0.145 0.000 1.040 30 V CA 0.134 62.456 62.300 0.037 0.000 1.008 30 V CB 0.290 32.147 31.823 0.056 0.000 0.990 30 V HN 0.902 nan 8.190 nan 0.000 0.477 31 W N 3.173 124.279 121.300 -0.324 0.000 2.525 31 W HA 0.488 5.147 4.660 -0.000 0.000 0.288 31 W C 0.860 177.329 176.519 -0.083 0.000 1.200 31 W CA 0.376 57.529 57.345 -0.320 0.000 1.349 31 W CB -0.112 28.973 29.460 -0.625 0.000 1.102 31 W HN 0.635 nan 8.180 nan 0.000 0.558 32 A N -0.858 122.071 122.820 0.182 0.000 2.589 32 A HA 0.807 5.126 4.320 -0.002 0.000 0.296 32 A C -1.404 176.263 177.584 0.139 0.000 1.062 32 A CA -0.094 52.055 52.037 0.187 0.000 0.686 32 A CB 0.843 20.008 19.000 0.275 0.000 1.282 32 A HN 0.263 nan 8.150 nan 0.000 0.404 33 A N 0.341 123.242 122.820 0.135 0.000 2.612 33 A HA 0.801 5.120 4.320 -0.002 0.000 0.293 33 A C -0.192 177.463 177.584 0.118 0.000 1.075 33 A CA -0.310 51.809 52.037 0.138 0.000 0.680 33 A CB 0.584 19.663 19.000 0.131 0.000 1.279 33 A HN 1.247 nan 8.150 nan 0.000 0.411 34 T N 2.165 116.790 114.554 0.119 0.000 2.871 34 T HA 0.409 4.758 4.350 -0.002 0.000 0.296 34 T C 0.792 175.516 174.700 0.039 0.000 0.998 34 T CA 0.967 63.108 62.100 0.069 0.000 1.162 34 T CB 0.237 69.133 68.868 0.047 0.000 0.947 34 T HN 1.410 nan 8.240 nan 0.000 0.536 35 A N 2.826 125.664 122.820 0.029 0.000 2.477 35 A HA 0.529 4.848 4.320 -0.002 0.000 0.246 35 A C 1.599 179.177 177.584 -0.009 0.000 1.078 35 A CA 0.139 52.185 52.037 0.016 0.000 0.770 35 A CB -0.598 18.413 19.000 0.018 0.000 1.011 35 A HN 1.596 nan 8.150 nan 0.000 0.494 36 G N 1.399 110.189 108.800 -0.017 0.000 2.176 36 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.253 36 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.253 36 G C 0.843 175.702 174.900 -0.068 0.000 0.979 36 G CA 0.535 45.614 45.100 -0.036 0.000 0.641 36 G HN 1.830 nan 8.290 nan 0.000 0.530 37 G N -1.012 107.737 108.800 -0.085 0.000 2.537 37 G HA2 0.627 4.586 3.960 -0.002 0.000 0.297 37 G HA3 0.627 4.586 3.960 -0.002 0.000 0.297 37 G C 1.410 176.217 174.900 -0.156 0.000 1.310 37 G CA 0.758 45.758 45.100 -0.166 0.000 1.027 37 G HN 1.269 nan 8.290 nan 0.000 0.505 38 V N -2.720 117.040 119.914 -0.256 0.000 2.649 38 V HA 0.054 4.173 4.120 -0.002 0.000 0.248 38 V C 2.229 178.288 176.094 -0.059 0.000 1.054 38 V CA 1.221 63.422 62.300 -0.165 0.000 1.073 38 V CB -0.996 30.721 31.823 -0.178 0.000 0.699 38 V HN 0.425 nan 8.190 nan 0.000 0.463 39 F N 1.499 121.369 119.950 -0.132 0.000 2.161 39 F HA -0.090 4.436 4.527 -0.001 0.000 0.300 39 F C 2.745 178.446 175.800 -0.165 0.000 1.089 39 F CA 1.642 59.509 58.000 -0.221 0.000 1.282 39 F CB -1.323 37.552 39.000 -0.207 0.000 1.010 39 F HN 0.279 nan 8.300 nan 0.000 0.485 40 Q N 0.019 119.877 119.800 0.096 0.000 2.197 40 Q HA -0.191 4.148 4.340 -0.002 0.000 0.207 40 Q C 1.498 177.519 176.000 0.035 0.000 0.984 40 Q CA 2.019 57.856 55.803 0.056 0.000 0.869 40 Q CB -0.141 28.620 28.738 0.038 0.000 0.906 40 Q HN 0.302 nan 8.270 nan 0.000 0.426 41 S N -0.080 115.631 115.700 0.017 0.000 2.577 41 S HA 0.236 4.705 4.470 -0.002 0.000 0.219 41 S C 0.367 174.969 174.600 0.003 0.000 0.962 41 S CA -0.352 57.855 58.200 0.012 0.000 0.921 41 S CB 0.142 63.344 63.200 0.002 0.000 0.789 41 S HN 0.280 nan 8.310 nan 0.000 0.497 42 I N 3.641 124.199 120.570 -0.020 0.000 2.752 42 I HA -0.037 4.132 4.170 -0.002 0.000 0.289 42 I C 1.116 177.228 176.117 -0.009 0.000 1.197 42 I CA 0.257 61.525 61.300 -0.054 0.000 1.432 42 I CB 0.554 38.442 38.000 -0.186 0.000 1.359 42 I HN 0.204 nan 8.210 nan 0.000 0.571 43 T N 3.225 117.783 114.554 0.007 0.000 2.944 43 T HA 0.358 4.707 4.350 -0.002 0.000 0.284 43 T C -1.913 172.816 174.700 0.048 0.000 1.010 43 T CA -1.941 60.179 62.100 0.034 0.000 1.025 43 T CB 1.671 70.557 68.868 0.031 0.000 1.079 43 T HN 0.275 nan 8.240 nan 0.000 0.516 44 P HA -0.100 nan 4.420 nan 0.000 0.216 44 P C 1.733 179.074 177.300 0.069 0.000 1.150 44 P CA 0.560 63.709 63.100 0.083 0.000 0.843 44 P CB -0.195 31.554 31.700 0.082 0.000 0.787 45 V N 0.175 120.122 119.914 0.054 0.000 2.287 45 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 45 V C 2.246 178.373 176.094 0.055 0.000 1.053 45 V CA 1.944 64.274 62.300 0.050 0.000 1.027 45 V CB -1.234 30.613 31.823 0.040 0.000 0.646 45 V HN 0.200 nan 8.190 nan 0.000 0.447 46 E N -0.173 120.055 120.200 0.047 0.000 2.106 46 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 46 E C 2.162 178.798 176.600 0.060 0.000 0.984 46 E CA 1.295 57.723 56.400 0.046 0.000 0.806 46 E CB -0.186 29.527 29.700 0.022 0.000 0.750 46 E HN 0.577 nan 8.360 nan 0.000 0.458 47 I N 1.158 121.765 120.570 0.061 0.000 2.226 47 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 47 I C 2.244 178.415 176.117 0.091 0.000 1.100 47 I CA 1.288 62.639 61.300 0.083 0.000 1.374 47 I CB -0.223 37.831 38.000 0.091 0.000 1.057 47 I HN 0.062 nan 8.210 nan 0.000 0.413 48 D N 0.638 121.094 120.400 0.092 0.000 2.149 48 D HA -0.210 4.429 4.640 -0.002 0.000 0.198 48 D C 2.256 178.616 176.300 0.100 0.000 0.990 48 D CA 1.405 55.462 54.000 0.095 0.000 0.839 48 D CB 0.139 40.987 40.800 0.080 0.000 0.948 48 D HN 0.073 nan 8.370 nan 0.000 0.460 49 M N -0.025 119.636 119.600 0.101 0.000 2.175 49 M HA -0.082 4.397 4.480 -0.002 0.000 0.264 49 M C 2.074 178.489 176.300 0.191 0.000 1.063 49 M CA 0.665 56.047 55.300 0.137 0.000 1.119 49 M CB -0.590 32.086 32.600 0.127 0.000 1.377 49 M HN 0.211 nan 8.290 nan 0.000 0.415 50 I N 0.368 121.007 120.570 0.115 0.000 2.226 50 I HA -0.172 3.997 4.170 -0.002 0.000 0.245 50 I C 2.262 178.415 176.117 0.061 0.000 1.100 50 I CA 1.509 62.837 61.300 0.047 0.000 1.374 50 I CB -0.942 37.064 38.000 0.009 0.000 1.057 50 I HN 0.203 nan 8.210 nan 0.000 0.413 51 V N -1.847 118.109 119.914 0.069 0.000 3.621 51 V HA 0.412 4.531 4.120 -0.002 0.000 0.285 51 V C 1.162 177.404 176.094 0.246 0.000 1.346 51 V CA 0.058 62.425 62.300 0.112 0.000 1.104 51 V CB -0.711 31.119 31.823 0.012 0.000 0.913 51 V HN 0.195 nan 8.190 nan 0.000 0.432 52 G N 0.315 109.221 108.800 0.177 0.000 2.651 52 G HA2 0.220 4.179 3.960 -0.002 0.000 0.260 52 G HA3 0.220 4.179 3.960 -0.002 0.000 0.260 52 G C 0.554 175.488 174.900 0.057 0.000 1.216 52 G CA 0.176 45.339 45.100 0.104 0.000 0.913 52 G HN 0.370 nan 8.290 nan 0.000 0.535 53 K N -0.852 119.540 120.400 -0.014 0.000 2.147 53 K HA -0.107 4.212 4.320 -0.002 0.000 0.205 53 K C 0.648 177.208 176.600 -0.068 0.000 1.049 53 K CA 0.990 57.237 56.287 -0.066 0.000 0.936 53 K CB 0.029 32.492 32.500 -0.062 0.000 0.722 53 K HN 0.426 nan 8.250 nan 0.000 0.446 54 D N 0.871 121.223 120.400 -0.080 0.000 2.359 54 D HA 0.006 4.645 4.640 -0.002 0.000 0.250 54 D C -0.091 176.015 176.300 -0.324 0.000 1.264 54 D CA 0.025 53.929 54.000 -0.159 0.000 0.911 54 D CB 0.566 41.272 40.800 -0.156 0.000 1.056 54 D HN 0.065 nan 8.370 nan 0.000 0.499 55 R N 2.942 123.278 120.500 -0.274 0.000 2.427 55 R HA 0.143 4.482 4.340 -0.002 0.000 0.262 55 R C 0.584 176.644 176.300 -0.400 0.000 0.943 55 R CA -0.100 55.796 56.100 -0.339 0.000 1.081 55 R CB 0.490 30.830 30.300 0.066 0.000 1.166 55 R HN 0.432 nan 8.270 nan 0.000 0.534 56 E N -0.520 119.445 120.200 -0.392 0.000 2.391 56 E HA 0.143 4.492 4.350 -0.002 0.000 0.206 56 E C 1.724 178.235 176.600 -0.149 0.000 0.851 56 E CA 0.730 57.080 56.400 -0.084 0.000 1.059 56 E CB 0.120 29.816 29.700 -0.006 0.000 1.065 56 E HN 0.267 nan 8.360 nan 0.000 0.512 57 G N 1.803 110.416 108.800 -0.312 0.000 2.440 57 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.218 57 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.218 57 G C 1.339 176.188 174.900 -0.085 0.000 1.154 57 G CA 1.170 46.171 45.100 -0.166 0.000 0.767 57 G HN 0.306 nan 8.290 nan 0.000 0.552 58 F N -0.504 119.398 119.950 -0.081 0.000 2.604 58 F HA 0.343 4.869 4.527 -0.001 0.000 0.298 58 F C 1.711 177.397 175.800 -0.190 0.000 1.131 58 F CA -1.000 56.906 58.000 -0.156 0.000 1.457 58 F CB -1.064 37.803 39.000 -0.221 0.000 1.095 58 F HN 0.053 nan 8.300 nan 0.000 0.574 59 F N 1.023 121.192 119.950 0.366 0.000 2.367 59 F HA -0.017 4.510 4.527 -0.001 0.000 0.298 59 F C 2.354 178.223 175.800 0.114 0.000 1.094 59 F CA 1.402 59.532 58.000 0.218 0.000 1.409 59 F CB -1.102 37.997 39.000 0.166 0.000 1.064 59 F HN -0.015 nan 8.300 nan 0.000 0.528 60 T N -0.884 113.814 114.554 0.239 0.000 2.939 60 T HA -0.018 4.331 4.350 -0.002 0.000 0.254 60 T C 1.572 176.337 174.700 0.107 0.000 1.041 60 T CA 0.963 63.147 62.100 0.141 0.000 1.142 60 T CB -0.060 68.865 68.868 0.095 0.000 0.874 60 T HN 0.103 nan 8.240 nan 0.000 0.452 61 N N 0.340 119.101 118.700 0.101 0.000 2.254 61 N HA 0.257 4.996 4.740 -0.002 0.000 0.190 61 N C 1.143 176.701 175.510 0.081 0.000 1.107 61 N CA 0.586 53.682 53.050 0.077 0.000 0.869 61 N CB 0.660 39.184 38.487 0.061 0.000 0.983 61 N HN 0.484 nan 8.380 nan 0.000 0.487 62 G N 1.214 110.075 108.800 0.101 0.000 2.697 62 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.240 62 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.240 62 G C -0.668 174.282 174.900 0.083 0.000 1.346 62 G CA 0.239 45.386 45.100 0.077 0.000 0.887 62 G HN 0.378 nan 8.290 nan 0.000 0.569 63 L N -3.709 117.540 121.223 0.044 0.000 2.502 63 L HA 0.995 5.334 4.340 -0.002 0.000 0.253 63 L C 0.323 177.215 176.870 0.036 0.000 1.070 63 L CA -0.179 54.690 54.840 0.048 0.000 0.871 63 L CB 1.389 43.468 42.059 0.034 0.000 1.487 63 L HN 1.635 nan 8.230 nan 0.000 0.408 64 T N -1.133 113.445 114.554 0.040 0.000 2.908 64 T HA 0.852 5.201 4.350 -0.002 0.000 0.290 64 T C -0.700 174.023 174.700 0.039 0.000 1.034 64 T CA -0.626 61.497 62.100 0.037 0.000 1.010 64 T CB 1.443 70.329 68.868 0.032 0.000 1.068 64 T HN 0.687 nan 8.240 nan 0.000 0.481 65 L N 1.890 123.139 121.223 0.043 0.000 2.404 65 L HA 0.608 4.947 4.340 -0.002 0.000 0.272 65 L C 1.071 177.955 176.870 0.024 0.000 0.980 65 L CA -0.799 54.065 54.840 0.039 0.000 0.836 65 L CB 1.611 43.738 42.059 0.113 0.000 1.238 65 L HN 1.199 nan 8.230 nan 0.000 0.408 66 G N 3.011 111.814 108.800 0.004 0.000 2.305 66 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.287 66 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.287 66 G C 0.923 175.823 174.900 0.001 0.000 1.036 66 G CA 0.514 45.613 45.100 -0.002 0.000 0.887 66 G HN 1.560 nan 8.290 nan 0.000 0.505 67 A N -2.344 120.481 122.820 0.009 0.000 3.396 67 A HA -0.181 4.138 4.320 -0.002 0.000 0.267 67 A C 1.005 178.598 177.584 0.014 0.000 1.139 67 A CA 2.638 54.682 52.037 0.012 0.000 1.115 67 A CB -1.521 17.485 19.000 0.009 0.000 1.133 67 A HN 2.023 nan 8.150 nan 0.000 0.920 68 K N 1.450 121.859 120.400 0.014 0.000 2.285 68 K HA 0.481 4.800 4.320 -0.002 0.000 0.286 68 K C 0.022 176.641 176.600 0.031 0.000 1.072 68 K CA -0.203 56.095 56.287 0.019 0.000 0.913 68 K CB 0.377 32.884 32.500 0.011 0.000 1.067 68 K HN 0.399 nan 8.250 nan 0.000 0.479 69 K N 3.229 123.647 120.400 0.030 0.000 2.451 69 K HA 0.123 4.442 4.320 -0.002 0.000 0.280 69 K C -0.604 176.018 176.600 0.038 0.000 1.020 69 K CA -0.133 56.174 56.287 0.033 0.000 1.008 69 K CB 0.351 32.869 32.500 0.029 0.000 0.917 69 K HN 0.572 nan 8.250 nan 0.000 0.478 70 C N 1.288 120.610 119.300 0.036 0.000 3.080 70 C HA 0.512 4.971 4.460 -0.002 0.000 0.307 70 C C -0.169 174.834 174.990 0.021 0.000 1.311 70 C CA -0.902 58.137 59.018 0.034 0.000 1.533 70 C CB 1.871 29.634 27.740 0.039 0.000 1.970 70 C HN 0.940 nan 8.230 nan 0.000 0.467 71 S N 0.198 115.909 115.700 0.017 0.000 2.568 71 S HA 0.809 5.278 4.470 -0.002 0.000 0.302 71 S C -1.101 173.482 174.600 -0.029 0.000 1.082 71 S CA -0.549 57.661 58.200 0.016 0.000 1.009 71 S CB 1.203 64.433 63.200 0.050 0.000 1.069 71 S HN 0.566 nan 8.310 nan 0.000 0.500 72 V N 3.385 123.257 119.914 -0.069 0.000 2.383 72 V HA 0.312 4.431 4.120 -0.002 0.000 0.275 72 V C 0.872 177.038 176.094 0.120 0.000 1.036 72 V CA -0.432 61.775 62.300 -0.155 0.000 0.889 72 V CB 0.530 31.968 31.823 -0.641 0.000 0.985 72 V HN 0.976 nan 8.190 nan 0.000 0.459 73 I N 3.351 123.977 120.570 0.094 0.000 2.339 73 I HA 0.146 4.315 4.170 -0.002 0.000 0.245 73 I C 1.248 177.492 176.117 0.211 0.000 1.096 73 I CA 0.870 62.256 61.300 0.143 0.000 1.408 73 I CB 0.254 38.294 38.000 0.065 0.000 1.092 73 I HN 0.505 nan 8.210 nan 0.000 0.423 74 R N 0.542 121.138 120.500 0.160 0.000 2.584 74 R HA 0.217 4.556 4.340 -0.002 0.000 0.276 74 R C -1.835 174.542 176.300 0.128 0.000 1.046 74 R CA -0.557 55.649 56.100 0.176 0.000 0.906 74 R CB 1.767 32.112 30.300 0.075 0.000 1.215 74 R HN -0.133 nan 8.270 nan 0.000 0.449 75 D N 1.361 121.911 120.400 0.250 0.000 2.453 75 D HA 0.290 4.929 4.640 -0.002 0.000 0.238 75 D C -0.917 175.463 176.300 0.133 0.000 1.088 75 D CA -0.177 53.917 54.000 0.157 0.000 0.854 75 D CB 1.583 42.583 40.800 0.334 0.000 1.076 75 D HN 0.377 nan 8.370 nan 0.000 0.533 76 S N 3.189 118.911 115.700 0.037 0.000 2.809 76 S HA 0.085 4.554 4.470 -0.002 0.000 0.248 76 S C 1.251 175.826 174.600 -0.042 0.000 1.071 76 S CA -0.377 57.839 58.200 0.027 0.000 1.059 76 S CB 0.169 63.377 63.200 0.015 0.000 0.923 76 S HN 0.454 nan 8.310 nan 0.000 0.516 77 L N 0.626 121.785 121.223 -0.107 0.000 2.141 77 L HA 0.084 4.423 4.340 -0.002 0.000 0.209 77 L C 0.559 177.112 176.870 -0.528 0.000 1.094 77 L CA 1.860 56.488 54.840 -0.353 0.000 0.763 77 L CB -0.163 41.616 42.059 -0.468 0.000 0.908 77 L HN 0.441 nan 8.230 nan 0.000 0.437 78 Y N -1.939 118.364 120.300 0.005 0.000 2.720 78 Y HA 0.327 4.876 4.550 -0.002 0.000 0.277 78 Y C 0.112 176.027 175.900 0.025 0.000 1.144 78 Y CA -0.828 57.280 58.100 0.013 0.000 1.221 78 Y CB 0.158 38.630 38.460 0.020 0.000 1.163 78 Y HN -0.300 nan 8.280 nan 0.000 0.537 79 V N 1.836 121.807 119.914 0.094 0.000 2.389 79 V HA 0.066 4.185 4.120 -0.002 0.000 0.264 79 V C -0.098 176.035 176.094 0.065 0.000 1.049 79 V CA -0.880 61.467 62.300 0.078 0.000 0.932 79 V CB 0.125 31.982 31.823 0.056 0.000 1.011 79 V HN 0.179 nan 8.190 nan 0.000 0.475 80 D N 4.235 124.680 120.400 0.074 0.000 2.493 80 D HA 0.321 4.960 4.640 -0.002 0.000 0.240 80 D C 1.264 177.606 176.300 0.071 0.000 1.142 80 D CA 1.683 55.723 54.000 0.067 0.000 0.872 80 D CB 1.093 41.931 40.800 0.063 0.000 1.173 80 D HN 0.900 nan 8.370 nan 0.000 0.467 81 G N 2.187 111.038 108.800 0.084 0.000 2.176 81 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.253 81 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.253 81 G C 0.751 175.792 174.900 0.235 0.000 0.979 81 G CA 0.547 45.726 45.100 0.132 0.000 0.641 81 G HN 0.596 nan 8.290 nan 0.000 0.530 82 D N -0.920 119.585 120.400 0.175 0.000 3.203 82 D HA 0.071 4.710 4.640 -0.002 0.000 0.249 82 D C 1.586 177.982 176.300 0.160 0.000 1.522 82 D CA 1.418 55.536 54.000 0.196 0.000 1.248 82 D CB -0.207 40.630 40.800 0.062 0.000 1.126 82 D HN 0.813 nan 8.370 nan 0.000 0.326 83 C N 1.770 121.084 119.300 0.024 0.000 4.365 83 C HA -0.085 4.374 4.460 -0.002 0.000 0.299 83 C C 0.599 175.513 174.990 -0.125 0.000 1.409 83 C CA 0.791 59.752 59.018 -0.094 0.000 2.007 83 C CB -3.258 24.418 27.740 -0.108 0.000 1.264 83 C HN 0.571 nan 8.230 nan 0.000 0.777 84 T N -2.622 111.883 114.554 -0.081 0.000 2.930 84 T HA 0.851 5.200 4.350 -0.002 0.000 0.290 84 T C -0.710 173.906 174.700 -0.140 0.000 1.052 84 T CA -0.880 61.153 62.100 -0.112 0.000 1.017 84 T CB 2.087 70.936 68.868 -0.032 0.000 1.137 84 T HN 0.345 nan 8.240 nan 0.000 0.511 85 M N 1.451 120.942 119.600 -0.182 0.000 2.530 85 M HA 0.441 4.920 4.480 -0.002 0.000 0.307 85 M C -1.402 174.821 176.300 -0.128 0.000 1.161 85 M CA -0.815 54.383 55.300 -0.170 0.000 0.903 85 M CB 2.386 34.827 32.600 -0.265 0.000 1.711 85 M HN 0.638 nan 8.290 nan 0.000 0.451 86 D N 3.287 123.638 120.400 -0.081 0.000 2.308 86 D HA 0.649 5.288 4.640 -0.002 0.000 0.242 86 D C -0.946 175.328 176.300 -0.043 0.000 1.059 86 D CA -0.059 53.917 54.000 -0.040 0.000 0.830 86 D CB 2.142 42.939 40.800 -0.005 0.000 1.161 86 D HN 0.405 nan 8.370 nan 0.000 0.494 87 I N 0.926 121.484 120.570 -0.020 0.000 3.002 87 I HA 0.472 4.641 4.170 -0.002 0.000 0.310 87 I C -0.208 175.934 176.117 0.041 0.000 1.087 87 I CA -0.905 60.388 61.300 -0.013 0.000 1.017 87 I CB 2.876 40.868 38.000 -0.015 0.000 1.226 87 I HN 0.005 nan 8.210 nan 0.000 0.443 88 R N 1.581 122.107 120.500 0.043 0.000 2.564 88 R HA 0.425 4.764 4.340 -0.002 0.000 0.284 88 R C -0.905 175.429 176.300 0.057 0.000 1.031 88 R CA -0.483 55.652 56.100 0.058 0.000 0.904 88 R CB 1.849 32.172 30.300 0.038 0.000 1.199 88 R HN 0.806 nan 8.270 nan 0.000 0.443 89 T N 1.134 115.737 114.554 0.081 0.000 2.926 89 T HA 0.215 4.564 4.350 -0.002 0.000 0.307 89 T C 0.069 174.784 174.700 0.024 0.000 1.059 89 T CA -0.569 61.577 62.100 0.076 0.000 1.122 89 T CB 0.754 69.713 68.868 0.151 0.000 0.972 89 T HN 0.330 nan 8.240 nan 0.000 0.545 90 K N 1.882 122.297 120.400 0.025 0.000 2.185 90 K HA 0.288 4.607 4.320 -0.002 0.000 0.271 90 K C 0.316 176.911 176.600 -0.009 0.000 1.013 90 K CA -0.446 55.845 56.287 0.007 0.000 0.943 90 K CB 1.451 33.961 32.500 0.017 0.000 0.998 90 K HN 0.723 nan 8.250 nan 0.000 0.468 91 S N 2.469 118.152 115.700 -0.028 0.000 2.452 91 S HA 0.141 4.610 4.470 -0.002 0.000 0.284 91 S C -0.623 173.969 174.600 -0.014 0.000 1.171 91 S CA -0.521 57.654 58.200 -0.040 0.000 1.064 91 S CB 0.352 63.516 63.200 -0.060 0.000 0.967 91 S HN 0.407 nan 8.310 nan 0.000 0.484 92 Q N 2.526 122.324 119.800 -0.003 0.000 2.345 92 Q HA 0.591 4.930 4.340 -0.002 0.000 0.268 92 Q C 0.772 176.774 176.000 0.004 0.000 1.054 92 Q CA -0.444 55.361 55.803 0.004 0.000 0.835 92 Q CB 1.744 30.489 28.738 0.012 0.000 1.339 92 Q HN 1.043 nan 8.270 nan 0.000 0.447 93 G N 0.853 109.654 108.800 0.003 0.000 2.258 93 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.274 93 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.274 93 G C 0.750 175.651 174.900 0.000 0.000 1.021 93 G CA 0.754 45.856 45.100 0.003 0.000 0.798 93 G HN 1.394 nan 8.290 nan 0.000 0.507 94 G N -1.129 107.667 108.800 -0.006 0.000 2.179 94 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.260 94 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.260 94 G C 0.410 175.298 174.900 -0.020 0.000 0.977 94 G CA 1.282 46.375 45.100 -0.012 0.000 0.641 94 G HN 1.985 nan 8.290 nan 0.000 0.533 95 E N 0.826 121.014 120.200 -0.020 0.000 2.392 95 E HA 0.520 4.869 4.350 -0.002 0.000 0.259 95 E C -2.352 174.187 176.600 -0.103 0.000 1.108 95 E CA -1.734 54.650 56.400 -0.027 0.000 0.916 95 E CB 0.627 30.335 29.700 0.012 0.000 0.989 95 E HN 0.190 nan 8.360 nan 0.000 0.432 96 P HA 0.013 nan 4.420 nan 0.000 0.270 96 P C -0.540 176.375 177.300 -0.642 0.000 1.223 96 P CA -0.106 62.783 63.100 -0.352 0.000 0.785 96 P CB 0.551 32.040 31.700 -0.351 0.000 0.923 97 T N -0.918 113.315 114.554 -0.534 0.000 2.918 97 T HA 0.534 4.883 4.350 -0.002 0.000 0.283 97 T C -0.859 173.404 174.700 -0.727 0.000 1.001 97 T CA -0.341 61.453 62.100 -0.511 0.000 1.041 97 T CB 0.248 68.997 68.868 -0.197 0.000 1.028 97 T HN 0.184 nan 8.240 nan 0.000 0.511 98 Y N 0.008 120.316 120.300 0.014 0.000 2.425 98 Y HA 0.454 5.003 4.550 -0.002 0.000 0.344 98 Y C 0.336 176.258 175.900 0.037 0.000 0.969 98 Y CA -1.481 56.629 58.100 0.017 0.000 1.052 98 Y CB 1.506 39.964 38.460 -0.004 0.000 1.215 98 Y HN 0.586 nan 8.280 nan 0.000 0.451 99 N N 1.473 120.289 118.700 0.193 0.000 2.514 99 N HA 0.399 5.138 4.740 -0.002 0.000 0.277 99 N C -1.088 174.522 175.510 0.166 0.000 1.126 99 N CA -0.154 52.983 53.050 0.145 0.000 0.978 99 N CB 1.825 40.385 38.487 0.121 0.000 1.106 99 N HN 0.322 nan 8.380 nan 0.000 0.461 100 V N 0.911 120.918 119.914 0.154 0.000 2.540 100 V HA 0.684 4.803 4.120 -0.002 0.000 0.302 100 V C -0.133 176.021 176.094 0.101 0.000 1.035 100 V CA -0.908 61.511 62.300 0.200 0.000 0.873 100 V CB 1.543 33.530 31.823 0.274 0.000 0.992 100 V HN 0.775 nan 8.190 nan 0.000 0.428 101 A N 4.338 127.200 122.820 0.070 0.000 2.350 101 A HA 0.931 5.250 4.320 -0.002 0.000 0.324 101 A C -0.964 176.515 177.584 -0.174 0.000 1.118 101 A CA -0.587 51.428 52.037 -0.036 0.000 0.783 101 A CB 1.762 20.755 19.000 -0.011 0.000 1.236 101 A HN 0.705 nan 8.150 nan 0.000 0.457 102 V N 1.090 120.824 119.914 -0.300 0.000 2.540 102 V HA 0.741 4.860 4.120 -0.002 0.000 0.302 102 V C 0.557 176.417 176.094 -0.389 0.000 1.035 102 V CA -0.207 61.751 62.300 -0.571 0.000 0.873 102 V CB 1.801 33.150 31.823 -0.790 0.000 0.992 102 V HN 1.209 nan 8.190 nan 0.000 0.428 103 G N 2.966 111.540 108.800 -0.377 0.000 2.470 103 G HA2 0.633 4.592 3.960 -0.002 0.000 0.320 103 G HA3 0.633 4.592 3.960 -0.002 0.000 0.320 103 G C -0.816 173.896 174.900 -0.314 0.000 1.245 103 G CA -0.767 44.179 45.100 -0.257 0.000 0.935 103 G HN 0.660 nan 8.290 nan 0.000 0.476 104 R N 2.244 122.567 120.500 -0.295 0.000 2.265 104 R HA 0.637 4.976 4.340 -0.002 0.000 0.328 104 R C 0.378 176.591 176.300 -0.145 0.000 0.969 104 R CA -0.390 55.525 56.100 -0.307 0.000 0.832 104 R CB 0.924 30.943 30.300 -0.469 0.000 1.139 104 R HN 0.594 nan 8.270 nan 0.000 0.457 105 A N 2.814 125.606 122.820 -0.047 0.000 2.621 105 A HA 0.443 4.762 4.320 -0.002 0.000 0.267 105 A C 1.200 178.857 177.584 0.122 0.000 1.506 105 A CA 0.019 52.067 52.037 0.019 0.000 0.873 105 A CB -0.194 18.821 19.000 0.025 0.000 1.577 105 A HN 0.854 nan 8.150 nan 0.000 0.536 106 G N -1.475 107.363 108.800 0.063 0.000 2.421 106 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.217 106 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.217 106 G C 1.363 176.171 174.900 -0.153 0.000 1.143 106 G CA 0.812 45.923 45.100 0.019 0.000 0.784 106 G HN 0.632 nan 8.290 nan 0.000 0.541 107 R N -1.164 119.219 120.500 -0.195 0.000 2.435 107 R HA 0.274 4.613 4.340 -0.002 0.000 0.221 107 R C -0.005 175.991 176.300 -0.507 0.000 0.885 107 R CA 0.340 56.190 56.100 -0.416 0.000 1.018 107 R CB 1.114 31.276 30.300 -0.231 0.000 1.259 107 R HN 0.324 nan 8.270 nan 0.000 0.597 108 V N -1.163 118.601 119.914 -0.249 0.000 3.040 108 V HA 0.589 4.709 4.120 -0.002 0.000 0.312 108 V C -0.714 175.331 176.094 -0.083 0.000 1.115 108 V CA -1.238 60.849 62.300 -0.355 0.000 0.998 108 V CB 2.246 33.621 31.823 -0.746 0.000 1.042 108 V HN -0.075 nan 8.190 nan 0.000 0.433 109 L N 2.167 123.274 121.223 -0.193 0.000 2.325 109 L HA 0.710 5.049 4.340 -0.002 0.000 0.278 109 L C -0.583 176.115 176.870 -0.287 0.000 1.023 109 L CA -0.915 53.745 54.840 -0.299 0.000 0.811 109 L CB 1.945 43.797 42.059 -0.345 0.000 1.249 109 L HN 0.527 nan 8.230 nan 0.000 0.431 110 V N 2.961 122.673 119.914 -0.337 0.000 2.370 110 V HA 0.385 4.504 4.120 -0.002 0.000 0.279 110 V C -0.492 175.373 176.094 -0.382 0.000 1.029 110 V CA -0.270 61.894 62.300 -0.227 0.000 0.870 110 V CB 1.033 32.779 31.823 -0.130 0.000 0.984 110 V HN 0.368 nan 8.190 nan 0.000 0.451 111 F N 4.312 124.061 119.950 -0.335 0.000 2.469 111 F HA 0.756 5.283 4.527 -0.001 0.000 0.332 111 F C 0.072 175.709 175.800 -0.273 0.000 1.103 111 F CA -0.728 56.956 58.000 -0.526 0.000 0.979 111 F CB 2.224 40.463 39.000 -1.270 0.000 1.137 111 F HN 0.392 nan 8.300 nan 0.000 0.463 112 V N 1.917 121.909 119.914 0.130 0.000 2.841 112 V HA 0.681 4.800 4.120 -0.002 0.000 0.310 112 V C -1.006 175.353 176.094 0.443 0.000 1.090 112 V CA -0.898 61.592 62.300 0.316 0.000 0.930 112 V CB 1.989 33.905 31.823 0.156 0.000 1.014 112 V HN 0.870 nan 8.190 nan 0.000 0.425 113 M N 3.619 123.451 119.600 0.387 0.000 2.259 113 M HA 0.743 5.222 4.480 -0.002 0.000 0.304 113 M C 0.296 176.644 176.300 0.080 0.000 1.019 113 M CA -0.219 55.200 55.300 0.198 0.000 0.922 113 M CB 1.587 34.155 32.600 -0.052 0.000 1.600 113 M HN 1.177 nan 8.290 nan 0.000 0.433 114 G N 3.935 112.794 108.800 0.100 0.000 2.527 114 G HA2 0.240 4.199 3.960 -0.002 0.000 0.248 114 G HA3 0.240 4.199 3.960 -0.002 0.000 0.248 114 G C -0.501 174.423 174.900 0.039 0.000 1.231 114 G CA -0.512 44.635 45.100 0.077 0.000 0.838 114 G HN 0.774 nan 8.290 nan 0.000 0.570 115 K N 0.152 120.563 120.400 0.018 0.000 2.187 115 K HA 0.059 4.378 4.320 -0.002 0.000 0.247 115 K C 0.693 177.400 176.600 0.179 0.000 1.019 115 K CA -0.142 56.160 56.287 0.024 0.000 0.893 115 K CB 0.619 33.120 32.500 0.001 0.000 1.025 115 K HN 0.663 nan 8.250 nan 0.000 0.500 116 E N 0.153 120.502 120.200 0.248 0.000 2.465 116 E HA -0.098 4.251 4.350 -0.002 0.000 0.260 116 E C 0.557 177.205 176.600 0.079 0.000 0.980 116 E CA 0.881 57.421 56.400 0.232 0.000 0.927 116 E CB 0.022 29.835 29.700 0.187 0.000 0.934 116 E HN 0.734 nan 8.360 nan 0.000 0.459 117 G N 2.848 111.671 108.800 0.038 0.000 2.179 117 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.260 117 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.260 117 G C 0.176 174.980 174.900 -0.159 0.000 0.977 117 G CA 0.172 45.248 45.100 -0.041 0.000 0.641 117 G HN 0.517 nan 8.290 nan 0.000 0.533 118 V N 3.396 123.274 119.914 -0.060 0.000 2.455 118 V HA 0.362 4.481 4.120 -0.002 0.000 0.273 118 V C 0.907 177.005 176.094 0.007 0.000 1.045 118 V CA -0.935 61.315 62.300 -0.083 0.000 0.976 118 V CB 0.720 32.543 31.823 0.001 0.000 0.993 118 V HN 0.326 nan 8.190 nan 0.000 0.475 119 H N 3.396 122.486 119.070 0.034 0.000 2.690 119 H HA 0.182 4.737 4.556 -0.001 0.000 0.365 119 H C 1.360 176.706 175.328 0.030 0.000 1.142 119 H CA 0.243 56.307 56.048 0.027 0.000 1.417 119 H CB 1.094 30.866 29.762 0.016 0.000 1.446 119 H HN 0.693 nan 8.280 nan 0.000 0.599 120 G N 1.291 110.188 108.800 0.162 0.000 2.443 120 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.219 120 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.219 120 G C 1.711 176.650 174.900 0.065 0.000 1.131 120 G CA 0.619 45.774 45.100 0.091 0.000 0.775 120 G HN 0.676 nan 8.290 nan 0.000 0.547 121 G N 1.044 109.882 108.800 0.064 0.000 2.433 121 G HA2 0.015 3.974 3.960 -0.002 0.000 0.216 121 G HA3 0.015 3.974 3.960 -0.002 0.000 0.216 121 G C 1.792 176.714 174.900 0.036 0.000 1.186 121 G CA 1.335 46.456 45.100 0.034 0.000 0.779 121 G HN 0.513 nan 8.290 nan 0.000 0.543 122 G N 0.687 109.521 108.800 0.057 0.000 2.422 122 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.218 122 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.218 122 G C 1.839 176.767 174.900 0.047 0.000 1.146 122 G CA 0.741 45.868 45.100 0.046 0.000 0.769 122 G HN 0.418 nan 8.290 nan 0.000 0.547 123 L N 0.553 121.809 121.223 0.056 0.000 2.042 123 L HA -0.139 4.200 4.340 -0.002 0.000 0.210 123 L C 2.766 179.663 176.870 0.046 0.000 1.076 123 L CA 1.288 56.162 54.840 0.057 0.000 0.749 123 L CB -0.497 41.605 42.059 0.072 0.000 0.893 123 L HN 0.262 nan 8.230 nan 0.000 0.432 124 N N 0.429 119.150 118.700 0.034 0.000 2.120 124 N HA -0.192 4.547 4.740 -0.002 0.000 0.188 124 N C 1.753 177.294 175.510 0.052 0.000 1.024 124 N CA 1.232 54.296 53.050 0.023 0.000 0.852 124 N CB 0.155 38.641 38.487 -0.002 0.000 1.003 124 N HN 0.191 nan 8.380 nan 0.000 0.424 125 K N 1.483 121.907 120.400 0.040 0.000 2.097 125 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 125 K C 1.942 178.615 176.600 0.120 0.000 1.049 125 K CA 0.761 57.088 56.287 0.066 0.000 0.933 125 K CB -0.346 32.174 32.500 0.033 0.000 0.717 125 K HN 0.362 nan 8.250 nan 0.000 0.442 126 K N 0.635 121.083 120.400 0.079 0.000 2.062 126 K HA -0.009 4.310 4.320 -0.002 0.000 0.205 126 K C 2.032 178.671 176.600 0.065 0.000 1.051 126 K CA 1.056 57.382 56.287 0.066 0.000 0.941 126 K CB -0.001 32.529 32.500 0.049 0.000 0.719 126 K HN 0.048 nan 8.250 nan 0.000 0.440 127 A N 0.335 123.188 122.820 0.055 0.000 1.929 127 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 127 A C 2.031 179.634 177.584 0.031 0.000 1.176 127 A CA 1.181 53.224 52.037 0.011 0.000 0.628 127 A CB -0.802 18.169 19.000 -0.047 0.000 0.816 127 A HN 0.580 nan 8.150 nan 0.000 0.444 128 Y N 1.150 121.427 120.300 -0.039 0.000 2.145 128 Y HA -0.190 4.359 4.550 -0.002 0.000 0.286 128 Y C 2.657 178.563 175.900 0.009 0.000 1.145 128 Y CA 1.982 60.065 58.100 -0.028 0.000 1.148 128 Y CB -0.357 38.089 38.460 -0.023 0.000 0.981 128 Y HN 0.282 nan 8.280 nan 0.000 0.507 129 S N 0.247 116.019 115.700 0.119 0.000 2.368 129 S HA -0.225 4.245 4.470 -0.002 0.000 0.225 129 S C 1.928 176.532 174.600 0.007 0.000 1.030 129 S CA 1.647 59.877 58.200 0.050 0.000 0.999 129 S CB -0.467 62.805 63.200 0.120 0.000 0.844 129 S HN 0.553 nan 8.310 nan 0.000 0.459 130 M N 2.219 121.835 119.600 0.027 0.000 2.099 130 M HA 0.125 4.604 4.480 -0.002 0.000 0.262 130 M C 2.025 178.384 176.300 0.097 0.000 1.067 130 M CA 1.448 56.799 55.300 0.084 0.000 1.124 130 M CB -0.944 31.710 32.600 0.091 0.000 1.353 130 M HN 0.223 nan 8.290 nan 0.000 0.410 131 A N -0.214 122.594 122.820 -0.020 0.000 1.908 131 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 131 A C 2.227 179.760 177.584 -0.084 0.000 1.181 131 A CA 2.246 54.244 52.037 -0.066 0.000 0.627 131 A CB -0.840 18.074 19.000 -0.143 0.000 0.818 131 A HN 0.597 nan 8.150 nan 0.000 0.445 132 K N -1.724 118.552 120.400 -0.206 0.000 2.057 132 K HA -0.190 4.129 4.320 -0.002 0.000 0.207 132 K C 1.891 178.483 176.600 -0.013 0.000 1.049 132 K CA 1.722 57.884 56.287 -0.208 0.000 0.931 132 K CB -0.462 31.791 32.500 -0.411 0.000 0.714 132 K HN 0.517 nan 8.250 nan 0.000 0.440 133 Y N 0.880 121.150 120.300 -0.051 0.000 2.181 133 Y HA -0.151 4.398 4.550 -0.002 0.000 0.288 133 Y C 1.564 177.511 175.900 0.079 0.000 1.146 133 Y CA 1.592 59.708 58.100 0.027 0.000 1.164 133 Y CB 0.001 38.495 38.460 0.056 0.000 0.982 133 Y HN 0.013 nan 8.280 nan 0.000 0.515 134 L N -0.192 121.159 121.223 0.214 0.000 2.056 134 L HA -0.182 4.158 4.340 -0.002 0.000 0.207 134 L C 2.739 179.683 176.870 0.124 0.000 1.078 134 L CA 1.546 56.498 54.840 0.187 0.000 0.749 134 L CB -0.522 41.669 42.059 0.220 0.000 0.901 134 L HN 0.140 nan 8.230 nan 0.000 0.433 135 R N 0.309 120.845 120.500 0.060 0.000 2.091 135 R HA -0.194 4.145 4.340 -0.002 0.000 0.238 135 R C 1.594 177.897 176.300 0.005 0.000 1.136 135 R CA 1.948 58.065 56.100 0.029 0.000 0.959 135 R CB -0.123 30.170 30.300 -0.012 0.000 0.856 135 R HN 0.311 nan 8.270 nan 0.000 0.437 136 D N -0.378 120.001 120.400 -0.036 0.000 2.312 136 D HA -0.038 4.601 4.640 -0.002 0.000 0.211 136 D C 0.941 177.198 176.300 -0.072 0.000 0.964 136 D CA 0.907 54.871 54.000 -0.060 0.000 0.877 136 D CB 0.221 40.971 40.800 -0.085 0.000 0.924 136 D HN 0.166 nan 8.370 nan 0.000 0.515 137 S N -0.859 114.803 115.700 -0.064 0.000 2.597 137 S HA 0.344 4.813 4.470 -0.002 0.000 0.224 137 S C 1.535 176.233 174.600 0.164 0.000 0.955 137 S CA 0.235 58.437 58.200 0.003 0.000 0.933 137 S CB 0.838 64.008 63.200 -0.050 0.000 0.788 137 S HN 0.361 nan 8.310 nan 0.000 0.488 138 G N 0.891 109.755 108.800 0.107 0.000 2.143 138 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.249 138 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.249 138 G C -0.065 174.822 174.900 -0.021 0.000 0.981 138 G CA -0.040 45.088 45.100 0.046 0.000 0.665 138 G HN 0.435 nan 8.290 nan 0.000 0.528 139 F N 0.000 119.968 119.950 0.031 0.000 2.286 139 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 139 F CA 0.000 58.025 58.000 0.042 0.000 1.383 139 F CB 0.000 39.083 39.000 0.138 0.000 1.145 139 F HN 0.000 nan 8.300 nan 0.000 0.574