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 1usp_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANVYTAEATA TGGRAGTTRS SDDRLNLDLS VPAEXGGDGG PGTNPEQLFA DATA SEQUENCE AGYAACFQGA LGVVSRRNKI DVPADSTITA RVGLQKXXXX FALDVELEGH DATA SEQUENCE FPGLSREQAE GLXHAAHEVC PYSAATRNNV DVRLKVRE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.004 0.000 1.274 2 A CA 0.000 52.037 52.037 0.000 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 N N 1.214 119.914 118.700 0.000 0.000 2.472 3 N HA 0.322 5.062 4.740 0.001 0.000 0.277 3 N C 1.585 177.113 175.510 0.029 0.000 1.081 3 N CA 0.170 53.223 53.050 0.006 0.000 0.973 3 N CB 1.757 40.231 38.487 -0.022 0.000 1.105 3 N HN 1.097 nan 8.380 nan 0.000 0.470 4 V N 0.329 120.276 119.914 0.056 0.000 2.809 4 V HA 0.051 4.171 4.120 0.001 0.000 0.256 4 V C 0.116 176.308 176.094 0.163 0.000 1.080 4 V CA 1.158 63.509 62.300 0.084 0.000 1.102 4 V CB -0.955 30.914 31.823 0.076 0.000 0.705 4 V HN 0.648 nan 8.190 nan 0.000 0.475 5 Y N -0.647 119.656 120.300 0.006 0.000 2.521 5 Y HA 0.613 5.163 4.550 0.000 0.000 0.332 5 Y C -1.060 174.844 175.900 0.008 0.000 1.121 5 Y CA -0.752 57.353 58.100 0.007 0.000 1.037 5 Y CB 1.562 40.028 38.460 0.010 0.000 1.330 5 Y HN -0.049 nan 8.280 nan 0.000 0.452 6 T N 5.053 119.163 114.554 -0.740 0.000 2.841 6 T HA 0.850 5.201 4.350 0.001 0.000 0.285 6 T C -0.718 173.444 174.700 -0.897 0.000 0.991 6 T CA -0.322 61.395 62.100 -0.638 0.000 0.966 6 T CB 1.207 69.903 68.868 -0.287 0.000 0.962 6 T HN 0.847 nan 8.240 nan 0.000 0.438 7 A N 2.664 125.103 122.820 -0.635 0.000 2.294 7 A HA 0.846 5.167 4.320 0.001 0.000 0.330 7 A C -0.326 177.171 177.584 -0.146 0.000 1.133 7 A CA -0.699 51.149 52.037 -0.316 0.000 0.836 7 A CB 1.081 20.042 19.000 -0.066 0.000 1.190 7 A HN 0.820 nan 8.150 nan 0.000 0.492 8 E N -0.025 120.132 120.200 -0.071 0.000 2.308 8 E HA 0.643 4.993 4.350 0.001 0.000 0.275 8 E C -1.221 175.373 176.600 -0.011 0.000 0.890 8 E CA -0.691 55.683 56.400 -0.043 0.000 0.754 8 E CB 2.005 31.678 29.700 -0.045 0.000 1.207 8 E HN 1.077 nan 8.360 nan 0.000 0.426 9 A N 2.544 125.359 122.820 -0.008 0.000 2.549 9 A HA 0.670 4.991 4.320 0.001 0.000 0.297 9 A C -1.100 176.483 177.584 -0.002 0.000 1.061 9 A CA -0.605 51.434 52.037 0.003 0.000 0.690 9 A CB 2.253 21.261 19.000 0.015 0.000 1.287 9 A HN 0.453 nan 8.150 nan 0.000 0.402 10 T N 1.339 115.893 114.554 -0.000 0.000 2.824 10 T HA 0.705 5.055 4.350 0.001 0.000 0.282 10 T C -0.142 174.558 174.700 -0.001 0.000 0.993 10 T CA 0.144 62.242 62.100 -0.003 0.000 0.967 10 T CB 1.522 70.388 68.868 -0.004 0.000 0.960 10 T HN 1.380 nan 8.240 nan 0.000 0.441 11 A N 2.586 125.403 122.820 -0.004 0.000 2.337 11 A HA 0.856 5.176 4.320 0.001 0.000 0.329 11 A C 0.432 178.012 177.584 -0.007 0.000 1.146 11 A CA -0.798 51.236 52.037 -0.005 0.000 0.800 11 A CB 0.847 19.842 19.000 -0.007 0.000 1.220 11 A HN 0.826 nan 8.150 nan 0.000 0.472 12 T N -0.468 114.082 114.554 -0.006 0.000 2.952 12 T HA 0.756 5.106 4.350 0.001 0.000 0.286 12 T C 0.466 175.161 174.700 -0.009 0.000 1.024 12 T CA -0.024 62.072 62.100 -0.007 0.000 1.029 12 T CB 1.602 70.467 68.868 -0.005 0.000 1.094 12 T HN 1.166 nan 8.240 nan 0.000 0.515 13 G N -1.182 107.612 108.800 -0.010 0.000 2.557 13 G HA2 0.716 4.677 3.960 0.001 0.000 0.302 13 G HA3 0.716 4.677 3.960 0.001 0.000 0.302 13 G C 0.389 175.284 174.900 -0.009 0.000 1.311 13 G CA -0.381 44.712 45.100 -0.012 0.000 1.030 13 G HN 1.716 nan 8.290 nan 0.000 0.509 14 G N -2.484 106.310 108.800 -0.010 0.000 2.610 14 G HA2 0.349 4.310 3.960 0.001 0.000 0.304 14 G HA3 0.349 4.310 3.960 0.001 0.000 0.304 14 G C 0.876 175.772 174.900 -0.008 0.000 1.309 14 G CA 0.735 45.831 45.100 -0.008 0.000 0.906 14 G HN 1.554 nan 8.290 nan 0.000 0.521 15 R N -0.996 119.501 120.500 -0.005 0.000 2.173 15 R HA 0.711 5.052 4.340 0.001 0.000 0.208 15 R C 2.323 178.622 176.300 -0.003 0.000 1.035 15 R CA 2.194 58.291 56.100 -0.004 0.000 1.004 15 R CB -0.444 29.854 30.300 -0.003 0.000 0.917 15 R HN 2.376 nan 8.270 nan 0.000 0.462 16 A N 1.120 123.938 122.820 -0.003 0.000 2.734 16 A HA 0.533 4.853 4.320 0.001 0.000 0.279 16 A C 1.127 178.709 177.584 -0.002 0.000 1.386 16 A CA 0.114 52.150 52.037 -0.002 0.000 0.987 16 A CB -0.891 nan 19.000 nan 0.000 1.041 16 A HN 0.643 nan 8.150 nan 0.000 0.569 17 G N -0.039 108.758 108.800 -0.004 0.000 2.539 17 G HA2 0.463 4.423 3.960 0.001 0.000 0.258 17 G HA3 0.463 4.423 3.960 0.001 0.000 0.258 17 G C 0.167 175.066 174.900 -0.002 0.000 1.202 17 G CA 0.579 45.676 45.100 -0.004 0.000 0.851 17 G HN 0.681 nan 8.290 nan 0.000 0.556 18 T N -2.663 111.890 114.554 -0.001 0.000 2.883 18 T HA 0.704 5.055 4.350 0.001 0.000 0.296 18 T C -0.604 174.098 174.700 0.003 0.000 1.117 18 T CA -0.780 61.322 62.100 0.002 0.000 1.006 18 T CB 2.280 71.150 68.868 0.003 0.000 1.191 18 T HN 0.649 nan 8.240 nan 0.000 0.508 19 T N 0.622 115.180 114.554 0.007 0.000 2.921 19 T HA 0.680 5.031 4.350 0.001 0.000 0.297 19 T C -1.375 173.334 174.700 0.014 0.000 1.013 19 T CA -0.751 61.355 62.100 0.010 0.000 0.990 19 T CB 1.126 70.001 68.868 0.013 0.000 1.023 19 T HN 0.882 nan 8.240 nan 0.000 0.447 20 R N 3.060 123.568 120.500 0.014 0.000 2.508 20 R HA 0.499 4.840 4.340 0.001 0.000 0.283 20 R C -0.338 175.972 176.300 0.017 0.000 1.120 20 R CA -0.498 55.611 56.100 0.015 0.000 0.958 20 R CB 1.411 31.717 30.300 0.011 0.000 1.215 20 R HN 0.820 nan 8.270 nan 0.000 0.427 21 S N 1.630 117.345 115.700 0.024 0.000 2.593 21 S HA 0.037 4.508 4.470 0.001 0.000 0.269 21 S C 1.249 175.862 174.600 0.021 0.000 1.334 21 S CA -0.056 58.160 58.200 0.026 0.000 1.015 21 S CB 1.614 64.839 63.200 0.042 0.000 0.912 21 S HN 0.739 nan 8.310 nan 0.000 0.541 22 S N -0.005 115.705 115.700 0.017 0.000 2.474 22 S HA -0.126 4.345 4.470 0.001 0.000 0.235 22 S C 0.822 175.433 174.600 0.020 0.000 0.997 22 S CA 0.842 59.049 58.200 0.012 0.000 0.949 22 S CB -0.729 62.472 63.200 0.002 0.000 0.766 22 S HN 0.903 nan 8.310 nan 0.000 0.517 23 D N -0.346 120.072 120.400 0.031 0.000 2.363 23 D HA 0.174 4.815 4.640 0.001 0.000 0.214 23 D C -0.037 176.281 176.300 0.030 0.000 1.093 23 D CA 0.087 54.108 54.000 0.035 0.000 0.837 23 D CB -0.550 40.281 40.800 0.052 0.000 0.948 23 D HN 0.129 nan 8.370 nan 0.000 0.507 24 D N -0.012 120.403 120.400 0.026 0.000 3.059 24 D HA -0.226 4.414 4.640 0.001 0.000 0.213 24 D C 1.253 177.568 176.300 0.025 0.000 1.144 24 D CA 0.825 54.838 54.000 0.023 0.000 0.975 24 D CB -0.859 39.951 40.800 0.017 0.000 1.125 24 D HN 0.337 nan 8.370 nan 0.000 0.412 25 R N -0.557 119.962 120.500 0.033 0.000 2.127 25 R HA -0.010 4.330 4.340 0.001 0.000 0.238 25 R C 0.722 177.040 176.300 0.031 0.000 1.134 25 R CA 0.814 56.934 56.100 0.032 0.000 0.975 25 R CB 0.077 30.402 30.300 0.042 0.000 0.865 25 R HN 0.264 nan 8.270 nan 0.000 0.447 26 L N 1.104 122.348 121.223 0.035 0.000 2.333 26 L HA 0.319 4.660 4.340 0.001 0.000 0.280 26 L C -0.652 176.233 176.870 0.026 0.000 1.004 26 L CA -0.760 54.099 54.840 0.032 0.000 0.820 26 L CB 1.714 43.797 42.059 0.040 0.000 1.247 26 L HN -0.021 nan 8.230 nan 0.000 0.416 27 N N 4.837 123.549 118.700 0.021 0.000 2.653 27 N HA 0.478 5.218 4.740 0.001 0.000 0.261 27 N C -1.793 173.726 175.510 0.015 0.000 1.216 27 N CA -0.179 52.880 53.050 0.017 0.000 0.784 27 N CB 0.754 39.250 38.487 0.014 0.000 1.327 27 N HN 0.488 nan 8.380 nan 0.000 0.539 28 L N 0.918 122.150 121.223 0.015 0.000 2.370 28 L HA 0.584 4.924 4.340 0.001 0.000 0.266 28 L C -0.201 176.675 176.870 0.011 0.000 1.002 28 L CA -1.029 53.819 54.840 0.015 0.000 0.818 28 L CB 2.010 44.080 42.059 0.019 0.000 1.325 28 L HN 0.259 nan 8.230 nan 0.000 0.418 29 D N 2.039 122.444 120.400 0.009 0.000 2.312 29 D HA 0.550 5.190 4.640 0.001 0.000 0.248 29 D C -0.562 175.742 176.300 0.007 0.000 1.086 29 D CA -0.133 53.870 54.000 0.007 0.000 0.948 29 D CB 2.127 42.930 40.800 0.005 0.000 1.162 29 D HN 0.199 nan 8.370 nan 0.000 0.446 30 L N 0.917 122.142 121.223 0.003 0.000 2.333 30 L HA 0.370 4.710 4.340 0.001 0.000 0.280 30 L C -0.287 176.582 176.870 -0.001 0.000 1.004 30 L CA -0.466 54.375 54.840 0.001 0.000 0.820 30 L CB 1.724 43.781 42.059 -0.003 0.000 1.247 30 L HN 0.144 nan 8.230 nan 0.000 0.416 31 S N 1.496 117.196 115.700 -0.001 0.000 2.538 31 S HA 0.485 4.955 4.470 0.001 0.000 0.288 31 S C -0.379 174.218 174.600 -0.005 0.000 1.108 31 S CA -0.628 57.571 58.200 -0.002 0.000 0.971 31 S CB 2.360 65.561 63.200 0.001 0.000 1.041 31 S HN 0.229 nan 8.310 nan 0.000 0.483 32 V N 4.304 124.214 119.914 -0.008 0.000 2.521 32 V HA 0.199 4.319 4.120 0.001 0.000 0.286 32 V C -2.175 173.917 176.094 -0.002 0.000 1.034 32 V CA -1.511 60.783 62.300 -0.010 0.000 1.045 32 V CB -0.055 31.761 31.823 -0.012 0.000 0.974 32 V HN 0.636 nan 8.190 nan 0.000 0.480 33 P HA 0.082 nan 4.420 nan 0.000 0.267 33 P C 0.669 177.974 177.300 0.008 0.000 1.200 33 P CA 0.178 63.282 63.100 0.006 0.000 0.772 33 P CB 0.700 32.406 31.700 0.009 0.000 0.855 34 A N 2.995 125.820 122.820 0.008 0.000 1.917 34 A HA -0.209 4.111 4.320 0.001 0.000 0.219 34 A C 0.867 178.458 177.584 0.012 0.000 1.182 34 A CA 1.567 53.609 52.037 0.009 0.000 0.633 34 A CB -1.090 17.914 19.000 0.007 0.000 0.819 34 A HN 0.631 nan 8.150 nan 0.000 0.448 38 G N 0.313 109.118 108.800 0.009 0.000 2.511 38 G HA2 0.462 4.423 3.960 0.001 0.000 0.316 38 G HA3 0.462 4.423 3.960 0.001 0.000 0.316 38 G C 0.769 175.671 174.900 0.004 0.000 1.210 38 G CA 0.374 45.477 45.100 0.004 0.000 0.969 38 G HN 0.075 nan 8.290 nan 0.000 0.492 39 D N -1.449 118.953 120.400 0.003 0.000 2.371 39 D HA 0.045 4.686 4.640 0.001 0.000 0.221 39 D C 1.645 177.947 176.300 0.003 0.000 0.986 39 D CA 0.823 54.825 54.000 0.003 0.000 0.899 39 D CB -0.557 40.244 40.800 0.002 0.000 0.902 39 D HN 1.118 nan 8.370 nan 0.000 0.530 40 G N 0.087 108.889 108.800 0.003 0.000 2.283 40 G HA2 -0.185 3.776 3.960 0.001 0.000 0.280 40 G HA3 -0.185 3.776 3.960 0.001 0.000 0.280 40 G C 0.657 175.559 174.900 0.004 0.000 1.029 40 G CA 0.395 45.497 45.100 0.004 0.000 0.840 40 G HN 0.771 nan 8.290 nan 0.000 0.505 41 G N -0.079 108.722 108.800 0.003 0.000 2.570 41 G HA2 0.565 4.525 3.960 0.001 0.000 0.276 41 G HA3 0.565 4.525 3.960 0.001 0.000 0.276 41 G C -0.109 174.793 174.900 0.004 0.000 1.346 41 G CA 0.019 45.120 45.100 0.003 0.000 1.034 41 G HN 0.212 nan 8.290 nan 0.000 0.512 42 P HA 0.088 nan 4.420 nan 0.000 0.233 42 P C 1.094 178.398 177.300 0.006 0.000 1.167 42 P CA 0.543 63.646 63.100 0.005 0.000 0.770 42 P CB -0.033 31.669 31.700 0.004 0.000 0.837 43 G N -0.014 108.789 108.800 0.005 0.000 2.594 43 G HA2 0.231 4.191 3.960 0.001 0.000 0.243 43 G HA3 0.231 4.191 3.960 0.001 0.000 0.243 43 G C -0.016 174.890 174.900 0.009 0.000 1.229 43 G CA 0.039 45.143 45.100 0.007 0.000 0.843 43 G HN 0.126 nan 8.290 nan 0.000 0.578 44 T N -0.673 113.889 114.554 0.012 0.000 2.833 44 T HA 0.521 4.871 4.350 0.001 0.000 0.292 44 T C 0.268 174.977 174.700 0.015 0.000 1.031 44 T CA -0.191 61.919 62.100 0.018 0.000 0.937 44 T CB 0.490 69.373 68.868 0.025 0.000 1.256 44 T HN 0.956 nan 8.240 nan 0.000 0.551 45 N N -1.100 117.613 118.700 0.022 0.000 2.825 45 N HA 0.465 5.206 4.740 0.001 0.000 0.253 45 N C -2.681 172.846 175.510 0.029 0.000 1.426 45 N CA -1.316 51.742 53.050 0.014 0.000 0.851 45 N CB 0.940 39.430 38.487 0.006 0.000 1.470 45 N HN 0.116 nan 8.380 nan 0.000 0.517 46 P HA -0.094 nan 4.420 nan 0.000 0.216 46 P C 0.350 177.701 177.300 0.084 0.000 1.150 46 P CA 1.420 64.537 63.100 0.028 0.000 0.837 46 P CB 0.207 31.887 31.700 -0.032 0.000 0.786 47 E N -0.711 119.531 120.200 0.069 0.000 2.152 47 E HA -0.153 4.197 4.350 0.001 0.000 0.192 47 E C 2.161 178.867 176.600 0.177 0.000 0.983 47 E CA 0.830 57.309 56.400 0.130 0.000 0.818 47 E CB -0.688 29.061 29.700 0.081 0.000 0.758 47 E HN 0.350 nan 8.360 nan 0.000 0.467 48 Q N 0.124 119.993 119.800 0.115 0.000 2.123 48 Q HA -0.045 4.295 4.340 0.001 0.000 0.199 48 Q C 1.957 178.026 176.000 0.115 0.000 0.966 48 Q CA 0.696 56.558 55.803 0.097 0.000 0.845 48 Q CB 0.050 28.823 28.738 0.059 0.000 0.907 48 Q HN 0.285 nan 8.270 nan 0.000 0.439 49 L N -0.232 121.069 121.223 0.131 0.000 2.083 49 L HA -0.154 4.187 4.340 0.001 0.000 0.209 49 L C 2.220 179.225 176.870 0.226 0.000 1.083 49 L CA 0.907 55.835 54.840 0.146 0.000 0.752 49 L CB -0.383 41.752 42.059 0.128 0.000 0.899 49 L HN 0.291 nan 8.230 nan 0.000 0.433 50 F N 0.659 120.684 119.950 0.124 0.000 2.134 50 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 50 F C 2.426 178.370 175.800 0.241 0.000 1.097 50 F CA 1.145 59.269 58.000 0.207 0.000 1.264 50 F CB -0.345 38.753 39.000 0.162 0.000 1.001 50 F HN 0.003 nan 8.300 nan 0.000 0.479 51 A N 0.251 123.177 122.820 0.177 0.000 1.902 51 A HA -0.086 4.235 4.320 0.001 0.000 0.217 51 A C 2.409 179.982 177.584 -0.019 0.000 1.181 51 A CA 1.918 53.983 52.037 0.046 0.000 0.623 51 A CB -1.555 17.486 19.000 0.068 0.000 0.818 51 A HN 0.464 nan 8.150 nan 0.000 0.443 52 A N -0.698 122.131 122.820 0.015 0.000 1.930 52 A HA 0.177 4.498 4.320 0.001 0.000 0.217 52 A C 2.355 179.912 177.584 -0.046 0.000 1.175 52 A CA 1.810 53.842 52.037 -0.008 0.000 0.627 52 A CB -1.198 17.814 19.000 0.020 0.000 0.815 52 A HN 0.693 nan 8.150 nan 0.000 0.443 53 G N -2.156 106.621 108.800 -0.038 0.000 2.394 53 G HA2 -0.194 3.766 3.960 0.001 0.000 0.215 53 G HA3 -0.194 3.766 3.960 0.001 0.000 0.215 53 G C 1.578 176.137 174.900 -0.569 0.000 1.165 53 G CA 1.009 46.035 45.100 -0.125 0.000 0.784 53 G HN 0.586 nan 8.290 nan 0.000 0.535 54 Y N 1.264 121.132 120.300 -0.721 0.000 2.220 54 Y HA 0.025 4.575 4.550 0.001 0.000 0.291 54 Y C 3.105 178.749 175.900 -0.425 0.000 1.129 54 Y CA 0.753 58.359 58.100 -0.823 0.000 1.161 54 Y CB 0.135 38.223 38.460 -0.619 0.000 0.997 54 Y HN 0.288 nan 8.280 nan 0.000 0.522 55 A N 0.303 123.057 122.820 -0.110 0.000 1.883 55 A HA -0.237 4.084 4.320 0.001 0.000 0.217 55 A C 2.309 179.874 177.584 -0.032 0.000 1.186 55 A CA 1.830 53.814 52.037 -0.088 0.000 0.624 55 A CB -1.317 17.626 19.000 -0.095 0.000 0.822 55 A HN 0.546 nan 8.150 nan 0.000 0.444 56 A N -1.271 121.502 122.820 -0.079 0.000 1.902 56 A HA -0.208 4.113 4.320 0.001 0.000 0.217 56 A C 2.401 179.949 177.584 -0.060 0.000 1.181 56 A CA 1.686 53.686 52.037 -0.062 0.000 0.623 56 A CB -1.416 17.543 19.000 -0.070 0.000 0.818 56 A HN 0.763 nan 8.150 nan 0.000 0.443 57 C N -1.848 117.357 119.300 -0.158 0.000 2.429 57 C HA -0.089 4.372 4.460 0.001 0.000 0.277 57 C C 2.393 177.414 174.990 0.052 0.000 1.262 57 C CA 1.142 60.079 59.018 -0.134 0.000 1.733 57 C CB -1.603 25.872 27.740 -0.442 0.000 2.010 57 C HN 0.587 nan 8.230 nan 0.000 0.483 58 F N 0.901 120.826 119.950 -0.041 0.000 2.186 58 F HA -0.101 4.428 4.527 0.003 0.000 0.299 58 F C 2.656 178.467 175.800 0.017 0.000 1.090 58 F CA 1.644 59.658 58.000 0.024 0.000 1.307 58 F CB -0.517 38.499 39.000 0.027 0.000 1.019 58 F HN 0.278 nan 8.300 nan 0.000 0.489 59 Q N -0.258 119.628 119.800 0.144 0.000 2.084 59 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 59 Q C 2.622 178.635 176.000 0.021 0.000 0.978 59 Q CA 1.512 57.357 55.803 0.070 0.000 0.844 59 Q CB -1.235 27.524 28.738 0.035 0.000 0.898 59 Q HN 0.494 nan 8.270 nan 0.000 0.426 60 G N 0.743 109.544 108.800 0.001 0.000 2.440 60 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 60 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 60 G C 1.543 176.420 174.900 -0.039 0.000 1.154 60 G CA 1.253 46.341 45.100 -0.020 0.000 0.767 60 G HN 0.459 nan 8.290 nan 0.000 0.552 61 A N 0.336 123.112 122.820 -0.074 0.000 1.969 61 A HA 0.178 4.498 4.320 0.001 0.000 0.218 61 A C 2.414 179.928 177.584 -0.117 0.000 1.169 61 A CA 1.042 53.000 52.037 -0.132 0.000 0.635 61 A CB -0.314 18.524 19.000 -0.271 0.000 0.810 61 A HN 0.359 nan 8.150 nan 0.000 0.445 62 L N -0.722 120.455 121.223 -0.078 0.000 2.083 62 L HA -0.133 4.207 4.340 0.001 0.000 0.209 62 L C 2.803 179.666 176.870 -0.011 0.000 1.083 62 L CA 1.063 55.892 54.840 -0.019 0.000 0.752 62 L CB -0.701 41.407 42.059 0.081 0.000 0.899 62 L HN 0.492 nan 8.230 nan 0.000 0.433 63 G N -0.567 108.227 108.800 -0.010 0.000 2.418 63 G HA2 -0.187 3.773 3.960 0.001 0.000 0.217 63 G HA3 -0.187 3.773 3.960 0.001 0.000 0.217 63 G C 1.598 176.486 174.900 -0.021 0.000 1.158 63 G CA 0.831 45.925 45.100 -0.011 0.000 0.771 63 G HN 0.173 nan 8.290 nan 0.000 0.545 64 V N 0.531 120.426 119.914 -0.031 0.000 2.261 64 V HA -0.187 3.933 4.120 0.001 0.000 0.246 64 V C 3.035 179.110 176.094 -0.033 0.000 1.047 64 V CA 1.591 63.872 62.300 -0.032 0.000 1.015 64 V CB -0.549 31.251 31.823 -0.039 0.000 0.642 64 V HN 0.237 nan 8.190 nan 0.000 0.446 65 V N -0.106 119.782 119.914 -0.043 0.000 2.392 65 V HA -0.281 3.840 4.120 0.001 0.000 0.249 65 V C 2.712 178.786 176.094 -0.033 0.000 1.059 65 V CA 2.457 64.731 62.300 -0.042 0.000 1.051 65 V CB -0.676 31.112 31.823 -0.058 0.000 0.658 65 V HN 0.663 nan 8.190 nan 0.000 0.455 66 S N -0.443 115.241 115.700 -0.027 0.000 2.368 66 S HA -0.195 4.276 4.470 0.001 0.000 0.224 66 S C 2.161 176.750 174.600 -0.018 0.000 1.029 66 S CA 1.547 59.735 58.200 -0.021 0.000 0.988 66 S CB -0.180 63.014 63.200 -0.010 0.000 0.838 66 S HN 0.593 nan 8.310 nan 0.000 0.462 67 R N 0.290 120.780 120.500 -0.017 0.000 2.073 67 R HA 0.146 4.487 4.340 0.001 0.000 0.229 67 R C 2.839 179.130 176.300 -0.015 0.000 1.120 67 R CA 1.338 57.429 56.100 -0.015 0.000 0.967 67 R CB -0.215 30.077 30.300 -0.014 0.000 0.862 67 R HN 0.375 nan 8.270 nan 0.000 0.436 68 R N 0.199 120.688 120.500 -0.017 0.000 2.066 68 R HA -0.015 4.325 4.340 0.001 0.000 0.232 68 R C 1.337 177.627 176.300 -0.016 0.000 1.131 68 R CA 1.172 57.262 56.100 -0.016 0.000 0.955 68 R CB -0.140 30.150 30.300 -0.017 0.000 0.851 68 R HN 0.180 nan 8.270 nan 0.000 0.432 69 N N 0.029 118.717 118.700 -0.019 0.000 2.336 69 N HA -0.028 4.712 4.740 0.001 0.000 0.189 69 N C -0.471 175.028 175.510 -0.019 0.000 1.113 69 N CA 0.189 53.227 53.050 -0.020 0.000 0.858 69 N CB 0.779 39.252 38.487 -0.025 0.000 0.970 69 N HN -0.123 nan 8.380 nan 0.000 0.471 70 K N -0.367 120.023 120.400 -0.017 0.000 3.257 70 K HA -0.131 4.190 4.320 0.001 0.000 0.270 70 K C 0.015 176.604 176.600 -0.018 0.000 0.984 70 K CA 0.762 57.040 56.287 -0.015 0.000 0.739 70 K CB -3.096 29.397 32.500 -0.013 0.000 1.351 70 K HN 0.426 nan 8.250 nan 0.000 0.463 71 I N -3.519 117.039 120.570 -0.021 0.000 2.646 71 I HA 0.736 4.906 4.170 0.001 0.000 0.299 71 I C -0.306 175.798 176.117 -0.022 0.000 1.036 71 I CA -1.482 59.803 61.300 -0.026 0.000 1.074 71 I CB 2.168 40.145 38.000 -0.038 0.000 1.258 71 I HN 0.187 nan 8.210 nan 0.000 0.430 72 D N 3.132 123.520 120.400 -0.020 0.000 2.232 72 D HA 0.505 5.146 4.640 0.001 0.000 0.242 72 D C -0.367 175.930 176.300 -0.005 0.000 1.093 72 D CA -0.074 53.920 54.000 -0.010 0.000 0.845 72 D CB 2.051 42.847 40.800 -0.006 0.000 1.124 72 D HN 0.560 nan 8.370 nan 0.000 0.467 73 V N 4.332 124.254 119.914 0.014 0.000 2.350 73 V HA 0.226 4.347 4.120 0.001 0.000 0.276 73 V C -1.957 174.176 176.094 0.064 0.000 1.028 73 V CA -1.594 60.737 62.300 0.053 0.000 0.860 73 V CB 1.180 33.051 31.823 0.080 0.000 0.990 73 V HN 0.369 nan 8.190 nan 0.000 0.453 74 P HA 0.043 nan 4.420 nan 0.000 0.263 74 P C 0.733 178.055 177.300 0.036 0.000 1.175 74 P CA 0.179 63.306 63.100 0.045 0.000 0.761 74 P CB 0.729 32.453 31.700 0.039 0.000 0.794 75 A N 3.276 126.106 122.820 0.017 0.000 2.067 75 A HA -0.139 4.181 4.320 0.001 0.000 0.219 75 A C 1.213 178.796 177.584 -0.001 0.000 1.158 75 A CA 1.496 53.539 52.037 0.010 0.000 0.661 75 A CB -0.657 18.347 19.000 0.006 0.000 0.801 75 A HN 0.629 nan 8.150 nan 0.000 0.452 76 D N -0.337 120.058 120.400 -0.008 0.000 2.358 76 D HA 0.139 4.780 4.640 0.001 0.000 0.224 76 D C -0.035 176.237 176.300 -0.048 0.000 1.123 76 D CA -0.048 53.942 54.000 -0.016 0.000 0.833 76 D CB -0.552 40.247 40.800 -0.002 0.000 0.946 76 D HN 0.098 nan 8.370 nan 0.000 0.505 77 S N 0.508 116.165 115.700 -0.071 0.000 2.562 77 S HA 0.411 4.881 4.470 0.001 0.000 0.281 77 S C 0.561 175.054 174.600 -0.178 0.000 1.333 77 S CA -0.247 57.840 58.200 -0.188 0.000 1.052 77 S CB 0.864 63.988 63.200 -0.127 0.000 0.884 77 S HN 0.529 nan 8.310 nan 0.000 0.506 78 T N -0.118 114.283 114.554 -0.255 0.000 2.907 78 T HA 0.723 5.074 4.350 0.001 0.000 0.292 78 T C -0.815 173.750 174.700 -0.226 0.000 1.043 78 T CA -0.875 61.125 62.100 -0.167 0.000 1.003 78 T CB 0.843 69.659 68.868 -0.086 0.000 1.084 78 T HN 0.301 nan 8.240 nan 0.000 0.483 79 I N 1.881 122.369 120.570 -0.136 0.000 2.466 79 I HA 0.410 4.580 4.170 0.001 0.000 0.289 79 I C -0.225 175.815 176.117 -0.129 0.000 1.026 79 I CA -0.530 60.692 61.300 -0.130 0.000 1.078 79 I CB 1.789 39.758 38.000 -0.052 0.000 1.249 79 I HN 0.813 nan 8.210 nan 0.000 0.429 80 T N 5.372 119.836 114.554 -0.150 0.000 2.786 80 T HA 0.668 5.019 4.350 0.001 0.000 0.283 80 T C 0.031 174.625 174.700 -0.177 0.000 0.992 80 T CA -0.484 61.536 62.100 -0.133 0.000 0.954 80 T CB 1.603 70.407 68.868 -0.107 0.000 0.934 80 T HN 0.682 nan 8.240 nan 0.000 0.440 81 A N 4.182 126.901 122.820 -0.169 0.000 2.276 81 A HA 0.721 5.041 4.320 0.001 0.000 0.316 81 A C 0.014 177.533 177.584 -0.108 0.000 1.229 81 A CA -0.790 51.127 52.037 -0.201 0.000 0.851 81 A CB 0.616 19.482 19.000 -0.224 0.000 1.165 81 A HN 0.796 nan 8.150 nan 0.000 0.513 82 R N 1.583 122.026 120.500 -0.095 0.000 2.343 82 R HA 0.554 4.894 4.340 0.001 0.000 0.320 82 R C -1.482 174.824 176.300 0.010 0.000 0.956 82 R CA -0.490 55.590 56.100 -0.034 0.000 0.836 82 R CB 2.068 32.345 30.300 -0.039 0.000 1.151 82 R HN 0.439 nan 8.270 nan 0.000 0.450 83 V N 2.489 122.443 119.914 0.067 0.000 2.376 83 V HA 0.455 4.576 4.120 0.001 0.000 0.287 83 V C 0.335 176.492 176.094 0.105 0.000 1.015 83 V CA -0.829 61.556 62.300 0.142 0.000 0.834 83 V CB 1.746 33.732 31.823 0.272 0.000 1.001 83 V HN 0.935 nan 8.190 nan 0.000 0.428 84 G N 3.862 112.715 108.800 0.087 0.000 2.348 84 G HA2 0.585 4.545 3.960 0.001 0.000 0.312 84 G HA3 0.585 4.545 3.960 0.001 0.000 0.312 84 G C -1.089 173.855 174.900 0.074 0.000 1.126 84 G CA -0.520 44.621 45.100 0.068 0.000 0.865 84 G HN 0.565 nan 8.290 nan 0.000 0.474 85 L N 1.599 122.866 121.223 0.073 0.000 2.276 85 L HA 0.457 4.797 4.340 0.001 0.000 0.286 85 L C 0.116 177.053 176.870 0.112 0.000 1.061 85 L CA -0.280 54.617 54.840 0.095 0.000 0.807 85 L CB 1.091 43.205 42.059 0.092 0.000 1.177 85 L HN 0.575 nan 8.230 nan 0.000 0.429 86 Q N 4.015 123.887 119.800 0.119 0.000 2.342 86 Q HA 0.754 5.095 4.340 0.001 0.000 0.267 86 Q C -0.624 175.407 176.000 0.051 0.000 1.038 86 Q CA -0.841 55.007 55.803 0.074 0.000 0.832 86 Q CB 1.642 30.404 28.738 0.039 0.000 1.323 86 Q HN 0.659 nan 8.270 nan 0.000 0.448 93 A N 3.044 125.953 122.820 0.147 0.000 2.556 93 A HA 0.959 5.279 4.320 0.001 0.000 0.294 93 A C -1.823 175.796 177.584 0.058 0.000 1.091 93 A CA -0.783 51.296 52.037 0.071 0.000 0.704 93 A CB 1.723 20.747 19.000 0.040 0.000 1.300 93 A HN 0.704 nan 8.150 nan 0.000 0.406 94 L N 0.761 121.994 121.223 0.017 0.000 2.334 94 L HA 0.605 4.945 4.340 0.001 0.000 0.275 94 L C -0.664 176.247 176.870 0.067 0.000 1.036 94 L CA -0.607 54.245 54.840 0.021 0.000 0.807 94 L CB 1.805 43.818 42.059 -0.077 0.000 1.231 94 L HN 0.826 nan 8.230 nan 0.000 0.438 95 D N 1.009 121.464 120.400 0.091 0.000 2.646 95 D HA 0.608 5.249 4.640 0.001 0.000 0.245 95 D C -1.458 174.911 176.300 0.116 0.000 1.099 95 D CA -0.259 53.796 54.000 0.091 0.000 0.849 95 D CB 2.251 43.087 40.800 0.060 0.000 1.448 95 D HN 0.103 nan 8.370 nan 0.000 0.489 96 V N 3.110 123.087 119.914 0.105 0.000 2.709 96 V HA 0.491 4.612 4.120 0.001 0.000 0.308 96 V C -0.612 175.457 176.094 -0.042 0.000 1.062 96 V CA -0.871 61.468 62.300 0.065 0.000 0.901 96 V CB 1.843 33.745 31.823 0.132 0.000 1.003 96 V HN 0.613 nan 8.190 nan 0.000 0.425 97 E N 4.195 124.335 120.200 -0.100 0.000 2.224 97 E HA 0.633 4.984 4.350 0.001 0.000 0.265 97 E C -1.850 174.600 176.600 -0.251 0.000 0.878 97 E CA -0.632 55.678 56.400 -0.151 0.000 0.759 97 E CB 1.781 31.424 29.700 -0.096 0.000 1.164 97 E HN 0.633 nan 8.360 nan 0.000 0.414 98 L N 3.911 124.929 121.223 -0.342 0.000 2.313 98 L HA 0.489 4.829 4.340 0.001 0.000 0.283 98 L C -0.327 176.369 176.870 -0.290 0.000 1.013 98 L CA -0.593 53.981 54.840 -0.442 0.000 0.816 98 L CB 1.767 43.346 42.059 -0.800 0.000 1.236 98 L HN 0.589 nan 8.230 nan 0.000 0.419 99 E N 2.098 122.168 120.200 -0.217 0.000 2.216 99 E HA 0.538 4.888 4.350 0.001 0.000 0.260 99 E C -0.650 175.882 176.600 -0.114 0.000 0.880 99 E CA -0.542 55.784 56.400 -0.124 0.000 0.765 99 E CB 1.852 31.494 29.700 -0.097 0.000 1.174 99 E HN 0.706 nan 8.360 nan 0.000 0.417 100 G N 2.458 111.224 108.800 -0.057 0.000 2.371 100 G HA2 0.300 4.261 3.960 0.001 0.000 0.326 100 G HA3 0.300 4.261 3.960 0.001 0.000 0.326 100 G C -1.358 173.384 174.900 -0.263 0.000 1.127 100 G CA -0.421 44.546 45.100 -0.222 0.000 0.885 100 G HN 0.577 nan 8.290 nan 0.000 0.477 101 H N 1.133 119.839 119.070 -0.606 0.000 2.539 101 H HA 0.585 5.142 4.556 0.001 0.000 0.332 101 H C -1.487 173.491 175.328 -0.583 0.000 1.031 101 H CA -1.441 54.378 56.048 -0.382 0.000 1.206 101 H CB 0.838 30.475 29.762 -0.208 0.000 1.446 101 H HN 0.263 nan 8.280 nan 0.000 0.496 102 F N 6.619 126.324 119.950 -0.408 0.000 2.451 102 F HA 0.332 4.860 4.527 0.001 0.000 0.367 102 F C -2.244 173.317 175.800 -0.398 0.000 1.100 102 F CA -2.409 55.401 58.000 -0.317 0.000 1.171 102 F CB 1.171 40.095 39.000 -0.127 0.000 1.405 102 F HN 0.462 nan 8.300 nan 0.000 0.482 103 P HA 0.144 nan 4.420 nan 0.000 0.261 103 P C 0.954 178.222 177.300 -0.054 0.000 1.183 103 P CA 1.076 64.040 63.100 -0.227 0.000 0.761 103 P CB 0.709 32.330 31.700 -0.131 0.000 0.785 104 G N 2.142 110.935 108.800 -0.011 0.000 2.217 104 G HA2 -0.211 3.749 3.960 0.001 0.000 0.246 104 G HA3 -0.211 3.749 3.960 0.001 0.000 0.246 104 G C -0.022 174.885 174.900 0.012 0.000 0.990 104 G CA -0.382 44.723 45.100 0.009 0.000 0.627 104 G HN 0.448 nan 8.290 nan 0.000 0.522 105 L N 1.700 122.935 121.223 0.020 0.000 2.421 105 L HA 0.610 4.950 4.340 0.001 0.000 0.263 105 L C 1.446 178.328 176.870 0.020 0.000 1.122 105 L CA -0.102 54.744 54.840 0.009 0.000 0.804 105 L CB 1.439 43.493 42.059 -0.010 0.000 1.150 105 L HN 0.421 nan 8.230 nan 0.000 0.457 106 S N 0.441 116.144 115.700 0.005 0.000 2.603 106 S HA 0.063 4.533 4.470 0.001 0.000 0.268 106 S C 1.154 175.766 174.600 0.021 0.000 1.317 106 S CA -0.263 57.946 58.200 0.015 0.000 1.012 106 S CB 1.660 64.863 63.200 0.004 0.000 0.926 106 S HN 0.554 nan 8.310 nan 0.000 0.539 107 R N 1.340 121.861 120.500 0.036 0.000 2.139 107 R HA -0.076 4.265 4.340 0.001 0.000 0.243 107 R C 2.206 178.522 176.300 0.027 0.000 1.145 107 R CA 2.188 58.316 56.100 0.047 0.000 0.976 107 R CB -1.971 28.358 30.300 0.048 0.000 0.866 107 R HN 0.847 nan 8.270 nan 0.000 0.449 108 E N 0.180 120.386 120.200 0.010 0.000 2.072 108 E HA -0.121 4.230 4.350 0.001 0.000 0.191 108 E C 2.377 178.962 176.600 -0.025 0.000 0.985 108 E CA 1.642 58.041 56.400 -0.001 0.000 0.801 108 E CB -0.348 29.349 29.700 -0.005 0.000 0.750 108 E HN 0.842 nan 8.360 nan 0.000 0.452 109 Q N -0.191 119.580 119.800 -0.047 0.000 2.046 109 Q HA -0.038 4.302 4.340 0.001 0.000 0.200 109 Q C 2.528 178.418 176.000 -0.182 0.000 0.975 109 Q CA 1.375 57.121 55.803 -0.095 0.000 0.836 109 Q CB -0.354 28.328 28.738 -0.094 0.000 0.896 109 Q HN 0.446 nan 8.270 nan 0.000 0.428 110 A N 1.458 124.164 122.820 -0.189 0.000 1.908 110 A HA -0.251 4.069 4.320 0.001 0.000 0.218 110 A C 1.861 179.335 177.584 -0.184 0.000 1.181 110 A CA 1.635 53.467 52.037 -0.343 0.000 0.627 110 A CB -0.448 18.560 19.000 0.014 0.000 0.818 110 A HN 0.337 nan 8.150 nan 0.000 0.445 111 E N -0.891 119.297 120.200 -0.019 0.000 2.106 111 E HA -0.097 4.253 4.350 0.001 0.000 0.192 111 E C 2.138 178.816 176.600 0.130 0.000 0.984 111 E CA 0.683 57.134 56.400 0.085 0.000 0.806 111 E CB -0.336 29.435 29.700 0.119 0.000 0.750 111 E HN 0.624 nan 8.360 nan 0.000 0.458 112 G N 1.271 110.090 108.800 0.032 0.000 2.422 112 G HA2 -0.151 3.809 3.960 0.001 0.000 0.218 112 G HA3 -0.151 3.809 3.960 0.001 0.000 0.218 112 G C 0.985 175.880 174.900 -0.008 0.000 1.146 112 G CA 0.229 45.344 45.100 0.025 0.000 0.769 112 G HN 0.022 nan 8.290 nan 0.000 0.547 116 A N 1.692 124.587 122.820 0.124 0.000 1.898 116 A HA 0.097 4.418 4.320 0.001 0.000 0.216 116 A C 2.376 179.937 177.584 -0.038 0.000 1.181 116 A CA 2.029 54.089 52.037 0.039 0.000 0.620 116 A CB -0.616 18.381 19.000 -0.004 0.000 0.819 116 A HN 0.362 nan 8.150 nan 0.000 0.442 117 A N -1.046 121.692 122.820 -0.135 0.000 1.933 117 A HA -0.181 4.140 4.320 0.001 0.000 0.218 117 A C 1.994 179.303 177.584 -0.458 0.000 1.175 117 A CA 2.030 53.820 52.037 -0.411 0.000 0.628 117 A CB -0.848 17.716 19.000 -0.728 0.000 0.814 117 A HN 0.733 nan 8.150 nan 0.000 0.444 118 H N -0.219 118.688 119.070 -0.271 0.000 2.456 118 H HA -0.027 4.530 4.556 0.001 0.000 0.296 118 H C 1.652 177.024 175.328 0.074 0.000 1.079 118 H CA 1.602 57.689 56.048 0.066 0.000 1.322 118 H CB 0.176 30.095 29.762 0.262 0.000 1.388 118 H HN 0.386 nan 8.280 nan 0.000 0.538 119 E N -0.506 119.722 120.200 0.046 0.000 2.299 119 E HA -0.032 4.318 4.350 0.001 0.000 0.193 119 E C 2.100 178.677 176.600 -0.038 0.000 0.998 119 E CA 0.480 56.886 56.400 0.009 0.000 0.851 119 E CB 0.282 30.013 29.700 0.053 0.000 0.795 119 E HN 0.376 nan 8.360 nan 0.000 0.492 120 V N 0.510 120.382 119.914 -0.070 0.000 2.581 120 V HA -0.017 4.104 4.120 0.001 0.000 0.240 120 V C 1.407 177.463 176.094 -0.062 0.000 1.054 120 V CA 0.248 62.508 62.300 -0.066 0.000 1.076 120 V CB 0.207 31.980 31.823 -0.083 0.000 0.748 120 V HN 0.276 nan 8.190 nan 0.000 0.474 121 C N 4.807 124.051 119.300 -0.094 0.000 2.517 121 C HA 0.076 4.537 4.460 0.001 0.000 0.403 121 C C 0.137 175.145 174.990 0.029 0.000 1.467 121 C CA -0.725 58.277 59.018 -0.026 0.000 1.542 121 C CB 0.197 27.957 27.740 0.033 0.000 2.482 121 C HN 0.386 nan 8.230 nan 0.000 0.610 122 P HA -0.116 nan 4.420 nan 0.000 0.221 122 P C 0.947 178.300 177.300 0.087 0.000 1.150 122 P CA 1.603 64.745 63.100 0.069 0.000 0.800 122 P CB -0.087 31.664 31.700 0.085 0.000 0.787 123 Y N 1.114 121.312 120.300 -0.169 0.000 2.181 123 Y HA -0.122 4.427 4.550 -0.000 0.000 0.288 123 Y C 2.854 178.606 175.900 -0.246 0.000 1.146 123 Y CA 1.285 59.174 58.100 -0.350 0.000 1.164 123 Y CB -1.287 36.597 38.460 -0.960 0.000 0.982 123 Y HN -0.021 nan 8.280 nan 0.000 0.515 124 S N -0.269 115.470 115.700 0.065 0.000 2.368 124 S HA -0.213 4.257 4.470 0.001 0.000 0.225 124 S C 2.361 176.960 174.600 -0.002 0.000 1.030 124 S CA 1.032 59.281 58.200 0.081 0.000 0.999 124 S CB -0.691 62.401 63.200 -0.180 0.000 0.844 124 S HN 0.506 nan 8.310 nan 0.000 0.459 125 A N 1.675 124.485 122.820 -0.017 0.000 1.902 125 A HA 0.100 4.420 4.320 0.001 0.000 0.217 125 A C 2.369 179.960 177.584 0.010 0.000 1.181 125 A CA 1.711 53.745 52.037 -0.007 0.000 0.623 125 A CB -1.134 17.862 19.000 -0.007 0.000 0.818 125 A HN 0.520 nan 8.150 nan 0.000 0.443 126 A N -0.549 122.271 122.820 0.001 0.000 1.972 126 A HA -0.070 4.250 4.320 0.001 0.000 0.219 126 A C 2.174 179.767 177.584 0.016 0.000 1.169 126 A CA 2.336 54.364 52.037 -0.014 0.000 0.635 126 A CB -0.957 18.000 19.000 -0.071 0.000 0.810 126 A HN 0.854 nan 8.150 nan 0.000 0.446 127 T N -3.717 110.876 114.554 0.066 0.000 3.092 127 T HA 0.323 4.674 4.350 0.001 0.000 0.258 127 T C 0.620 175.395 174.700 0.124 0.000 1.031 127 T CA -0.299 61.868 62.100 0.111 0.000 0.925 127 T CB -0.241 68.757 68.868 0.218 0.000 1.036 127 T HN 0.264 nan 8.240 nan 0.000 0.544 128 R N 2.396 122.957 120.500 0.101 0.000 2.537 128 R HA 0.112 4.452 4.340 0.001 0.000 0.281 128 R C 0.594 176.949 176.300 0.092 0.000 0.988 128 R CA 0.861 57.026 56.100 0.108 0.000 1.077 128 R CB -0.428 29.918 30.300 0.076 0.000 0.932 128 R HN 0.306 nan 8.270 nan 0.000 0.409 129 N N 1.832 120.595 118.700 0.104 0.000 2.955 129 N HA -0.277 4.463 4.740 0.001 0.000 0.230 129 N C -0.221 175.330 175.510 0.068 0.000 0.891 129 N CA 1.725 54.822 53.050 0.079 0.000 1.002 129 N CB -0.906 37.618 38.487 0.060 0.000 1.063 129 N HN 0.672 nan 8.380 nan 0.000 0.601 130 N N 0.146 118.890 118.700 0.073 0.000 2.463 130 N HA 0.141 4.881 4.740 0.001 0.000 0.183 130 N C 0.195 175.747 175.510 0.069 0.000 1.064 130 N CA 0.505 53.590 53.050 0.058 0.000 0.879 130 N CB 1.093 39.605 38.487 0.042 0.000 1.148 130 N HN 0.041 nan 8.380 nan 0.000 0.451 131 V N 1.645 121.622 119.914 0.104 0.000 2.495 131 V HA 0.186 4.306 4.120 0.001 0.000 0.298 131 V C -0.670 175.505 176.094 0.136 0.000 1.031 131 V CA -1.116 61.259 62.300 0.125 0.000 0.871 131 V CB 2.128 34.064 31.823 0.187 0.000 0.988 131 V HN -0.028 nan 8.190 nan 0.000 0.432 132 D N 3.665 124.128 120.400 0.105 0.000 2.346 132 D HA 0.260 4.901 4.640 0.001 0.000 0.260 132 D C -0.522 175.836 176.300 0.096 0.000 1.252 132 D CA 0.279 54.332 54.000 0.088 0.000 0.895 132 D CB 1.025 41.859 40.800 0.057 0.000 1.097 132 D HN 0.253 nan 8.370 nan 0.000 0.489 133 V N 5.822 125.799 119.914 0.105 0.000 2.328 133 V HA 0.338 4.458 4.120 0.001 0.000 0.278 133 V C 0.405 176.470 176.094 -0.049 0.000 1.021 133 V CA -0.814 61.523 62.300 0.062 0.000 0.838 133 V CB 1.150 33.094 31.823 0.201 0.000 0.999 133 V HN 0.449 nan 8.190 nan 0.000 0.447 134 R N 5.177 125.625 120.500 -0.087 0.000 2.294 134 R HA 0.616 4.957 4.340 0.001 0.000 0.319 134 R C -1.145 175.048 176.300 -0.178 0.000 0.984 134 R CA -0.596 55.438 56.100 -0.109 0.000 0.861 134 R CB 0.884 31.144 30.300 -0.066 0.000 1.104 134 R HN 0.674 nan 8.270 nan 0.000 0.451 135 L N 5.467 126.568 121.223 -0.203 0.000 2.275 135 L HA 0.470 4.810 4.340 0.001 0.000 0.288 135 L C -0.110 176.686 176.870 -0.123 0.000 1.046 135 L CA -0.554 54.153 54.840 -0.223 0.000 0.805 135 L CB 1.282 43.139 42.059 -0.336 0.000 1.193 135 L HN 0.536 nan 8.230 nan 0.000 0.426 136 K N 3.190 123.536 120.400 -0.091 0.000 2.426 136 K HA 0.678 4.999 4.320 0.001 0.000 0.251 136 K C -1.252 175.362 176.600 0.025 0.000 0.941 136 K CA -0.844 55.425 56.287 -0.030 0.000 0.808 136 K CB 3.133 35.608 32.500 -0.040 0.000 1.265 136 K HN 0.194 nan 8.250 nan 0.000 0.432 137 V N 1.678 121.631 119.914 0.066 0.000 2.581 137 V HA 0.436 4.557 4.120 0.001 0.000 0.303 137 V C -0.223 175.928 176.094 0.095 0.000 1.041 137 V CA -0.897 61.481 62.300 0.131 0.000 0.907 137 V CB 1.809 33.733 31.823 0.167 0.000 0.994 137 V HN 0.681 nan 8.190 nan 0.000 0.442 138 R N 2.839 123.410 120.500 0.119 0.000 2.445 138 R HA 0.420 4.761 4.340 0.001 0.000 0.308 138 R C 0.029 176.423 176.300 0.155 0.000 0.961 138 R CA -0.471 55.675 56.100 0.076 0.000 0.862 138 R CB 1.218 31.524 30.300 0.011 0.000 1.144 138 R HN 0.743 nan 8.270 nan 0.000 0.447 139 E N 0.000 120.246 120.200 0.076 0.000 2.725 139 E HA 0.000 4.350 4.350 0.001 0.000 0.291 139 E CA 0.000 56.458 56.400 0.096 0.000 0.976 139 E CB 0.000 29.727 29.700 0.044 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440