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 2vxj_1_R DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 0.000 177.708 177.584 0.207 0.000 1.274 1 A CA 0.000 52.110 52.037 0.122 0.000 0.836 1 A CB 0.000 19.044 19.000 0.073 0.000 0.831 2 W N 1.025 122.336 121.300 0.018 0.000 3.022 2 W HA 0.733 5.393 4.660 0.000 0.000 0.335 2 W C -0.920 175.611 176.519 0.021 0.000 1.133 2 W CA -0.299 57.058 57.345 0.020 0.000 1.219 2 W CB 1.620 31.094 29.460 0.024 0.000 1.409 2 W HN 0.829 nan 8.180 nan 0.000 0.507 3 K N 4.397 124.218 120.400 -0.965 0.000 2.535 3 K HA 0.701 5.021 4.320 0.000 0.000 0.250 3 K C -0.597 175.145 176.600 -1.431 0.000 0.948 3 K CA -0.459 55.275 56.287 -0.922 0.000 0.796 3 K CB 1.431 33.686 32.500 -0.408 0.000 1.216 3 K HN 0.781 nan 8.250 nan 0.000 0.432 4 G N 2.070 110.005 108.800 -1.441 0.000 2.634 4 G HA2 0.387 4.347 3.960 0.000 0.000 0.309 4 G HA3 0.387 4.347 3.960 0.000 0.000 0.309 4 G C -1.578 173.195 174.900 -0.211 0.000 1.299 4 G CA -0.500 44.097 45.100 -0.838 0.000 0.798 4 G HN 0.420 nan 8.290 nan 0.000 0.490 5 E N -0.630 119.604 120.200 0.058 0.000 2.288 5 E HA 0.567 4.917 4.350 0.000 0.000 0.268 5 E C -1.199 175.527 176.600 0.209 0.000 0.885 5 E CA -0.674 55.798 56.400 0.120 0.000 0.767 5 E CB 2.725 32.458 29.700 0.055 0.000 1.220 5 E HN 0.244 nan 8.360 nan 0.000 0.427 6 V N 3.282 123.312 119.914 0.193 0.000 2.349 6 V HA 0.225 4.345 4.120 0.000 0.000 0.284 6 V C -0.362 175.759 176.094 0.045 0.000 1.014 6 V CA -0.762 61.643 62.300 0.175 0.000 0.826 6 V CB 0.948 32.933 31.823 0.269 0.000 1.009 6 V HN 0.455 nan 8.190 nan 0.000 0.431 7 L N 3.572 124.802 121.223 0.012 0.000 2.349 7 L HA 0.444 4.784 4.340 0.000 0.000 0.275 7 L C 1.627 178.411 176.870 -0.144 0.000 1.115 7 L CA 0.740 55.530 54.840 -0.083 0.000 0.820 7 L CB 1.186 43.220 42.059 -0.042 0.000 1.135 7 L HN 0.709 nan 8.230 nan 0.000 0.445 8 A N 3.263 125.843 122.820 -0.401 0.000 1.978 8 A HA -0.202 4.118 4.320 0.000 0.000 0.220 8 A C 1.583 179.015 177.584 -0.254 0.000 1.170 8 A CA 1.867 53.415 52.037 -0.815 0.000 0.636 8 A CB -0.719 17.530 19.000 -1.251 0.000 0.810 8 A HN 0.913 nan 8.150 nan 0.000 0.448 9 N N -0.500 118.151 118.700 -0.082 0.000 2.336 9 N HA -0.021 4.719 4.740 0.000 0.000 0.189 9 N C -0.079 175.509 175.510 0.131 0.000 1.113 9 N CA 0.096 53.204 53.050 0.096 0.000 0.858 9 N CB -0.658 37.841 38.487 0.020 0.000 0.970 9 N HN 0.241 nan 8.380 nan 0.000 0.471 10 N N 1.642 120.396 118.700 0.090 0.000 2.555 10 N HA 0.000 4.741 4.740 0.000 0.000 0.244 10 N C 0.604 176.054 175.510 -0.101 0.000 1.114 10 N CA 0.005 53.063 53.050 0.013 0.000 0.963 10 N CB 0.464 38.964 38.487 0.021 0.000 1.276 10 N HN 0.343 nan 8.380 nan 0.000 0.510 11 E N 2.675 122.681 120.200 -0.323 0.000 2.150 11 E HA -0.131 4.219 4.350 0.000 0.000 0.193 11 E C 1.324 177.663 176.600 -0.435 0.000 0.985 11 E CA 1.001 56.902 56.400 -0.832 0.000 0.814 11 E CB 0.146 29.404 29.700 -0.735 0.000 0.752 11 E HN 0.677 nan 8.360 nan 0.000 0.466 12 A N 0.597 123.287 122.820 -0.217 0.000 2.014 12 A HA 0.206 4.526 4.320 0.000 0.000 0.218 12 A C 1.206 178.737 177.584 -0.089 0.000 1.163 12 A CA 1.189 53.149 52.037 -0.129 0.000 0.652 12 A CB -0.646 18.306 19.000 -0.079 0.000 0.808 12 A HN 0.454 nan 8.150 nan 0.000 0.449 13 G N -1.721 107.041 108.800 -0.065 0.000 2.699 13 G HA2 0.091 4.051 3.960 0.000 0.000 0.686 13 G HA3 0.091 4.051 3.960 0.000 0.000 0.686 13 G C -0.645 174.253 174.900 -0.004 0.000 1.301 13 G CA -0.074 45.018 45.100 -0.013 0.000 0.816 13 G HN 0.770 nan 8.290 nan 0.000 0.595 14 Q N -0.205 119.603 119.800 0.013 0.000 2.360 14 Q HA 0.584 4.924 4.340 0.000 0.000 0.254 14 Q C 0.182 176.141 176.000 -0.068 0.000 0.975 14 Q CA -0.569 55.246 55.803 0.020 0.000 0.912 14 Q CB 1.371 30.171 28.738 0.102 0.000 1.212 14 Q HN 0.952 nan 8.270 nan 0.000 0.452 15 V N 4.649 124.525 119.914 -0.064 0.000 2.508 15 V HA 0.263 4.383 4.120 0.000 0.000 0.281 15 V C 0.843 176.800 176.094 -0.228 0.000 1.041 15 V CA 0.132 62.356 62.300 -0.127 0.000 1.016 15 V CB 0.490 32.270 31.823 -0.071 0.000 0.984 15 V HN 0.984 nan 8.190 nan 0.000 0.478 16 T N 1.379 115.645 114.554 -0.481 0.000 2.852 16 T HA 0.232 4.582 4.350 0.000 0.000 0.281 16 T C 1.140 175.545 174.700 -0.491 0.000 0.993 16 T CA 0.055 61.566 62.100 -0.981 0.000 0.933 16 T CB 1.237 69.142 68.868 -1.606 0.000 1.187 16 T HN 0.734 nan 8.240 nan 0.000 0.559 17 S N -0.688 114.749 115.700 -0.439 0.000 2.593 17 S HA 0.222 4.692 4.470 0.000 0.000 0.217 17 S C 0.637 175.207 174.600 -0.049 0.000 0.966 17 S CA -0.602 57.568 58.200 -0.050 0.000 0.914 17 S CB -0.455 62.866 63.200 0.201 0.000 0.776 17 S HN 0.595 nan 8.310 nan 0.000 0.523 18 I N 2.621 123.111 120.570 -0.133 0.000 2.342 18 I HA 0.400 4.570 4.170 0.000 0.000 0.291 18 I C -0.194 175.910 176.117 -0.022 0.000 1.010 18 I CA -0.722 60.555 61.300 -0.039 0.000 1.308 18 I CB 0.986 38.972 38.000 -0.024 0.000 1.400 18 I HN 0.229 nan 8.210 nan 0.000 0.488 19 I N 7.013 127.588 120.570 0.008 0.000 2.354 19 I HA 0.172 4.342 4.170 0.000 0.000 0.286 19 I C -0.452 175.690 176.117 0.041 0.000 1.007 19 I CA -0.835 60.479 61.300 0.024 0.000 1.167 19 I CB 1.157 39.160 38.000 0.004 0.000 1.320 19 I HN 0.425 nan 8.210 nan 0.000 0.458 20 Y N 7.822 128.123 120.300 0.003 0.000 2.496 20 Y HA 0.188 4.738 4.550 0.000 0.000 0.334 20 Y C 0.007 175.912 175.900 0.010 0.000 1.080 20 Y CA 0.174 58.288 58.100 0.022 0.000 1.355 20 Y CB 0.304 38.797 38.460 0.055 0.000 1.193 20 Y HN 0.521 nan 8.280 nan 0.000 0.523 21 N N 7.593 126.007 118.700 -0.477 0.000 2.370 21 N HA 0.335 5.075 4.740 0.000 0.000 0.303 21 N C -2.903 172.381 175.510 -0.377 0.000 1.103 21 N CA -1.925 50.962 53.050 -0.272 0.000 0.848 21 N CB 1.608 39.980 38.487 -0.193 0.000 1.235 21 N HN 0.383 nan 8.380 nan 0.000 0.496 22 P HA 0.024 nan 4.420 nan 0.000 0.261 22 P C 0.854 178.081 177.300 -0.122 0.000 1.173 22 P CA 1.018 64.084 63.100 -0.056 0.000 0.760 22 P CB 0.265 31.955 31.700 -0.018 0.000 0.783 23 G N 2.024 110.775 108.800 -0.082 0.000 2.225 23 G HA2 -0.207 3.753 3.960 0.000 0.000 0.254 23 G HA3 -0.207 3.753 3.960 0.000 0.000 0.254 23 G C 0.068 174.891 174.900 -0.129 0.000 0.988 23 G CA -0.249 44.802 45.100 -0.081 0.000 0.625 23 G HN 0.496 nan 8.290 nan 0.000 0.527 24 D N 0.282 120.490 120.400 -0.320 0.000 2.423 24 D HA 0.423 5.064 4.640 0.000 0.000 0.238 24 D C 0.495 176.768 176.300 -0.044 0.000 1.142 24 D CA 0.359 54.163 54.000 -0.327 0.000 0.884 24 D CB 1.631 42.014 40.800 -0.694 0.000 1.199 24 D HN 0.219 nan 8.370 nan 0.000 0.438 25 V N 3.461 123.381 119.914 0.010 0.000 2.448 25 V HA 0.430 4.550 4.120 0.000 0.000 0.295 25 V C 0.348 176.512 176.094 0.116 0.000 1.025 25 V CA -0.759 61.591 62.300 0.083 0.000 0.859 25 V CB 1.212 33.038 31.823 0.005 0.000 0.988 25 V HN 0.366 nan 8.190 nan 0.000 0.431 26 I N 1.376 122.083 120.570 0.229 0.000 2.740 26 I HA 0.843 5.013 4.170 0.000 0.000 0.303 26 I C -0.399 175.786 176.117 0.114 0.000 1.044 26 I CA -0.353 61.061 61.300 0.189 0.000 1.064 26 I CB 2.693 40.865 38.000 0.287 0.000 1.249 26 I HN 0.423 nan 8.210 nan 0.000 0.433 27 T N 5.737 120.320 114.554 0.048 0.000 2.841 27 T HA 0.644 4.994 4.350 0.000 0.000 0.283 27 T C -0.380 174.344 174.700 0.040 0.000 1.000 27 T CA -0.357 61.750 62.100 0.012 0.000 0.977 27 T CB 1.439 70.277 68.868 -0.050 0.000 0.979 27 T HN 0.406 nan 8.240 nan 0.000 0.446 28 I N 2.735 123.317 120.570 0.021 0.000 2.509 28 I HA 0.595 4.765 4.170 0.000 0.000 0.293 28 I C -0.807 175.323 176.117 0.021 0.000 1.020 28 I CA -1.147 60.165 61.300 0.019 0.000 1.088 28 I CB 2.128 40.103 38.000 -0.041 0.000 1.267 28 I HN 0.232 nan 8.210 nan 0.000 0.430 29 V N 4.786 124.720 119.914 0.033 0.000 2.531 29 V HA 0.719 4.839 4.120 0.000 0.000 0.301 29 V C -0.086 176.006 176.094 -0.003 0.000 1.034 29 V CA -0.478 61.828 62.300 0.010 0.000 0.865 29 V CB 1.656 33.493 31.823 0.024 0.000 0.995 29 V HN 0.848 nan 8.190 nan 0.000 0.424 30 A N 3.785 126.572 122.820 -0.055 0.000 2.350 30 A HA 1.041 5.361 4.320 0.000 0.000 0.324 30 A C -0.260 177.231 177.584 -0.155 0.000 1.118 30 A CA -0.142 51.844 52.037 -0.085 0.000 0.783 30 A CB 1.806 20.708 19.000 -0.163 0.000 1.236 30 A HN 1.537 nan 8.150 nan 0.000 0.457 31 A N 0.494 123.243 122.820 -0.117 0.000 2.587 31 A HA 1.019 5.339 4.320 0.000 0.000 0.293 31 A C 0.134 177.682 177.584 -0.060 0.000 1.087 31 A CA 0.064 52.004 52.037 -0.161 0.000 0.692 31 A CB 1.148 20.091 19.000 -0.094 0.000 1.291 31 A HN 2.866 nan 8.150 nan 0.000 0.407 32 G N -1.402 107.266 108.800 -0.221 0.000 2.331 32 G HA2 0.250 4.210 3.960 0.000 0.000 0.479 32 G HA3 0.250 4.210 3.960 0.000 0.000 0.479 32 G C -1.477 173.323 174.900 -0.166 0.000 1.262 32 G CA -0.326 44.707 45.100 -0.113 0.000 1.029 32 G HN 1.425 nan 8.290 nan 0.000 0.487 33 W N -0.181 121.330 121.300 0.352 0.000 2.998 33 W HA 0.789 5.449 4.660 0.000 0.000 0.335 33 W C 0.179 176.757 176.519 0.098 0.000 1.110 33 W CA -0.051 57.457 57.345 0.272 0.000 1.230 33 W CB 2.584 32.111 29.460 0.111 0.000 1.405 33 W HN 1.436 nan 8.180 nan 0.000 0.493 34 A N 1.587 124.634 122.820 0.378 0.000 2.612 34 A HA 0.824 5.144 4.320 0.000 0.000 0.293 34 A C -1.490 176.293 177.584 0.331 0.000 1.075 34 A CA -0.680 51.414 52.037 0.095 0.000 0.680 34 A CB 1.988 20.774 19.000 -0.357 0.000 1.279 34 A HN 0.403 nan 8.150 nan 0.000 0.411 35 S N -0.905 114.893 115.700 0.164 0.000 2.548 35 S HA 0.573 5.043 4.470 0.000 0.000 0.286 35 S C -0.294 174.400 174.600 0.157 0.000 1.098 35 S CA -0.277 58.084 58.200 0.268 0.000 0.930 35 S CB 0.856 64.114 63.200 0.097 0.000 1.070 35 S HN 1.380 nan 8.310 nan 0.000 0.480 36 Y N 2.186 122.638 120.300 0.253 0.000 2.462 36 Y HA 0.597 5.147 4.550 0.000 0.000 0.293 36 Y C 1.251 177.162 175.900 0.017 0.000 1.195 36 Y CA 0.282 58.450 58.100 0.114 0.000 1.276 36 Y CB -0.219 38.239 38.460 -0.002 0.000 1.082 36 Y HN 0.789 nan 8.280 nan 0.000 0.514 37 G N -0.729 107.960 108.800 -0.186 0.000 4.386 37 G HA2 -0.075 3.885 3.960 0.000 0.000 0.185 37 G HA3 -0.075 3.885 3.960 0.000 0.000 0.185 37 G C -2.218 172.603 174.900 -0.132 0.000 1.725 37 G CA -0.455 44.573 45.100 -0.121 0.000 0.941 37 G HN 0.253 nan 8.290 nan 0.000 0.315 38 P HA 0.201 nan 4.420 nan 0.000 0.270 38 P C 1.359 178.616 177.300 -0.072 0.000 1.227 38 P CA 1.282 64.336 63.100 -0.077 0.000 0.788 38 P CB 0.571 32.286 31.700 0.025 0.000 0.926 39 T N -2.564 111.945 114.554 -0.075 0.000 2.915 39 T HA -0.142 4.208 4.350 0.000 0.000 0.269 39 T C 0.870 175.458 174.700 -0.188 0.000 1.071 39 T CA 0.635 62.672 62.100 -0.106 0.000 1.132 39 T CB -0.460 68.355 68.868 -0.088 0.000 0.878 39 T HN 0.486 nan 8.240 nan 0.000 0.479 40 Q N 1.256 120.896 119.800 -0.267 0.000 2.421 40 Q HA 0.255 4.595 4.340 0.000 0.000 0.255 40 Q C -0.744 174.805 176.000 -0.752 0.000 1.013 40 Q CA -0.027 55.443 55.803 -0.555 0.000 0.895 40 Q CB 0.509 28.848 28.738 -0.665 0.000 1.271 40 Q HN 0.374 nan 8.270 nan 0.000 0.460 41 K N 2.241 122.168 120.400 -0.787 0.000 2.385 41 K HA 0.471 4.792 4.320 0.000 0.000 0.248 41 K C -1.220 175.169 176.600 -0.352 0.000 0.955 41 K CA -0.744 55.315 56.287 -0.381 0.000 0.816 41 K CB 1.620 34.087 32.500 -0.055 0.000 1.250 41 K HN 0.572 nan 8.250 nan 0.000 0.434 42 W N 0.144 121.712 121.300 0.447 0.000 2.864 42 W HA 0.361 5.021 4.660 0.000 0.000 0.343 42 W C 0.294 177.151 176.519 0.563 0.000 1.109 42 W CA -1.026 56.624 57.345 0.510 0.000 1.192 42 W CB 1.829 31.505 29.460 0.359 0.000 1.426 42 W HN 0.757 nan 8.180 nan 0.000 0.529 43 G N 1.393 110.484 108.800 0.484 0.000 2.588 43 G HA2 0.222 4.182 3.960 0.000 0.000 0.278 43 G HA3 0.222 4.182 3.960 0.000 0.000 0.278 43 G C -1.633 173.245 174.900 -0.035 0.000 1.307 43 G CA -0.744 44.342 45.100 -0.024 0.000 1.016 43 G HN 0.141 nan 8.290 nan 0.000 0.503 44 P HA -0.046 nan 4.420 nan 0.000 0.231 44 P C 1.057 178.174 177.300 -0.305 0.000 1.158 44 P CA 0.953 63.469 63.100 -0.973 0.000 0.763 44 P CB 0.204 31.243 31.700 -1.101 0.000 0.805 45 Q N -0.710 119.026 119.800 -0.107 0.000 2.451 45 Q HA 0.204 4.544 4.340 0.000 0.000 0.206 45 Q C 1.273 177.374 176.000 0.168 0.000 0.947 45 Q CA 0.424 56.251 55.803 0.039 0.000 0.937 45 Q CB -0.192 28.602 28.738 0.093 0.000 1.025 45 Q HN 0.209 nan 8.270 nan 0.000 0.511 46 G N 2.099 111.007 108.800 0.180 0.000 2.562 46 G HA2 -0.292 3.668 3.960 0.000 0.000 0.250 46 G HA3 -0.292 3.668 3.960 0.000 0.000 0.250 46 G C -0.822 174.093 174.900 0.025 0.000 1.269 46 G CA -0.070 45.123 45.100 0.155 0.000 0.919 46 G HN 0.359 nan 8.290 nan 0.000 0.574 47 D N 0.480 120.673 120.400 -0.345 0.000 2.441 47 D HA 0.426 5.066 4.640 0.000 0.000 0.231 47 D C 1.771 177.676 176.300 -0.658 0.000 1.073 47 D CA -0.230 53.377 54.000 -0.655 0.000 0.850 47 D CB 0.597 40.657 40.800 -1.233 0.000 1.062 47 D HN 0.661 nan 8.370 nan 0.000 0.524 48 R N 2.617 122.664 120.500 -0.756 0.000 2.280 48 R HA 0.018 4.358 4.340 0.000 0.000 0.207 48 R C 0.416 176.256 176.300 -0.766 0.000 1.043 48 R CA 0.892 56.107 56.100 -1.475 0.000 1.006 48 R CB 0.034 29.843 30.300 -0.818 0.000 0.885 48 R HN 0.360 nan 8.270 nan 0.000 0.467 49 E N -0.071 119.909 120.200 -0.367 0.000 2.447 49 E HA -0.006 4.344 4.350 0.000 0.000 0.195 49 E C -0.405 176.137 176.600 -0.098 0.000 1.028 49 E CA -0.087 56.220 56.400 -0.154 0.000 0.876 49 E CB 0.163 29.849 29.700 -0.023 0.000 0.885 49 E HN 0.311 nan 8.360 nan 0.000 0.500 50 H N 2.159 121.071 119.070 -0.263 0.000 2.646 50 H HA 0.121 4.677 4.556 0.000 0.000 0.325 50 H C -2.046 173.185 175.328 -0.161 0.000 1.075 50 H CA -2.166 53.749 56.048 -0.222 0.000 1.421 50 H CB 0.635 30.154 29.762 -0.404 0.000 1.461 50 H HN -0.074 nan 8.280 nan 0.000 0.525 51 P HA 0.045 nan 4.420 nan 0.000 0.274 51 P C -0.520 176.662 177.300 -0.196 0.000 1.237 51 P CA -0.445 62.498 63.100 -0.262 0.000 0.793 51 P CB 0.844 32.387 31.700 -0.261 0.000 0.977 52 D N 1.377 121.735 120.400 -0.069 0.000 2.352 52 D HA 0.024 4.664 4.640 0.000 0.000 0.245 52 D C 0.182 176.468 176.300 -0.023 0.000 1.224 52 D CA 0.225 54.220 54.000 -0.007 0.000 0.879 52 D CB 0.276 41.106 40.800 0.050 0.000 1.057 52 D HN 0.219 nan 8.370 nan 0.000 0.491 53 Q N 2.195 121.986 119.800 -0.015 0.000 2.211 53 Q HA 0.364 4.704 4.340 0.000 0.000 0.231 53 Q C 0.560 176.585 176.000 0.042 0.000 0.865 53 Q CA -0.302 55.498 55.803 -0.004 0.000 0.997 53 Q CB 0.895 29.625 28.738 -0.013 0.000 1.101 53 Q HN 0.661 nan 8.270 nan 0.000 0.468 54 G N 0.976 109.836 108.800 0.100 0.000 2.337 54 G HA2 -0.156 3.804 3.960 0.000 0.000 0.134 54 G HA3 -0.156 3.804 3.960 0.000 0.000 0.134 54 G C -0.294 174.698 174.900 0.153 0.000 1.052 54 G CA -0.718 44.489 45.100 0.178 0.000 0.737 54 G HN 0.212 nan 8.290 nan 0.000 0.485 55 L N 0.531 121.831 121.223 0.128 0.000 2.467 55 L HA 0.325 4.665 4.340 0.000 0.000 0.270 55 L C 2.508 179.244 176.870 -0.223 0.000 1.205 55 L CA -0.091 54.723 54.840 -0.044 0.000 0.828 55 L CB 0.454 42.476 42.059 -0.062 0.000 1.101 55 L HN 0.411 nan 8.230 nan 0.000 0.479 56 I N -0.916 119.578 120.570 -0.126 0.000 2.454 56 I HA -0.104 4.066 4.170 0.000 0.000 0.254 56 I C 0.878 176.839 176.117 -0.261 0.000 1.156 56 I CA 0.816 62.033 61.300 -0.138 0.000 1.433 56 I CB -0.099 37.904 38.000 0.006 0.000 1.082 56 I HN 0.451 nan 8.210 nan 0.000 0.432 57 C N 2.134 121.271 119.300 -0.271 0.000 2.322 57 C HA 0.457 4.917 4.460 0.000 0.000 0.324 57 C C 1.244 176.068 174.990 -0.275 0.000 1.249 57 C CA -0.592 58.268 59.018 -0.264 0.000 1.453 57 C CB 0.371 28.022 27.740 -0.149 0.000 2.145 57 C HN 0.394 nan 8.230 nan 0.000 0.466 58 H N 1.723 120.760 119.070 -0.055 0.000 2.539 58 H HA 0.102 4.658 4.556 0.000 0.000 0.267 58 H C 0.652 175.923 175.328 -0.096 0.000 0.982 58 H CA 0.632 56.642 56.048 -0.064 0.000 1.146 58 H CB 0.297 30.032 29.762 -0.045 0.000 1.382 58 H HN 0.709 nan 8.280 nan 0.000 0.577 59 D N 0.355 120.731 120.400 -0.040 0.000 2.342 59 D HA 0.314 4.954 4.640 0.000 0.000 0.221 59 D C 0.498 176.679 176.300 -0.199 0.000 1.101 59 D CA 0.123 54.062 54.000 -0.101 0.000 0.837 59 D CB 0.789 41.546 40.800 -0.072 0.000 0.938 59 D HN 0.239 nan 8.370 nan 0.000 0.508 60 A N -0.051 122.637 122.820 -0.219 0.000 2.566 60 A HA 0.577 4.897 4.320 0.000 0.000 0.292 60 A C -0.892 176.534 177.584 -0.264 0.000 1.112 60 A CA -0.646 51.212 52.037 -0.298 0.000 0.707 60 A CB 1.110 19.996 19.000 -0.189 0.000 1.302 60 A HN -0.126 nan 8.150 nan 0.000 0.409 61 F N 0.005 119.891 119.950 -0.108 0.000 2.444 61 F HA 0.344 4.871 4.527 0.000 0.000 0.331 61 F C 1.379 177.044 175.800 -0.226 0.000 1.167 61 F CA -0.754 57.159 58.000 -0.144 0.000 1.262 61 F CB 0.472 39.392 39.000 -0.134 0.000 1.196 61 F HN 0.592 nan 8.300 nan 0.000 0.583 62 C N 2.759 122.019 119.300 -0.066 0.000 2.523 62 C HA 0.373 4.833 4.460 0.000 0.000 0.406 62 C C 1.296 176.042 174.990 -0.407 0.000 1.449 62 C CA 1.077 59.883 59.018 -0.354 0.000 1.588 62 C CB -1.489 25.894 27.740 -0.595 0.000 2.514 62 C HN 1.164 nan 8.230 nan 0.000 0.606 63 G N 4.042 112.553 108.800 -0.481 0.000 2.157 63 G HA2 0.062 4.022 3.960 0.000 0.000 0.239 63 G HA3 0.062 4.022 3.960 0.000 0.000 0.239 63 G C 0.119 174.846 174.900 -0.287 0.000 0.982 63 G CA 0.203 45.004 45.100 -0.500 0.000 0.650 63 G HN 1.659 nan 8.290 nan 0.000 0.527 64 A N -0.409 122.270 122.820 -0.235 0.000 2.286 64 A HA 0.817 5.137 4.320 0.000 0.000 0.286 64 A C 0.190 177.754 177.584 -0.034 0.000 1.097 64 A CA -0.206 51.790 52.037 -0.069 0.000 0.821 64 A CB 1.049 20.006 19.000 -0.072 0.000 1.076 64 A HN 1.454 nan 8.150 nan 0.000 0.490 65 L N 2.607 123.841 121.223 0.019 0.000 2.290 65 L HA 0.576 4.916 4.340 0.000 0.000 0.284 65 L C 0.042 176.903 176.870 -0.015 0.000 1.078 65 L CA 0.191 55.087 54.840 0.093 0.000 0.815 65 L CB 0.987 43.070 42.059 0.040 0.000 1.162 65 L HN 0.803 nan 8.230 nan 0.000 0.435 66 V N 3.396 123.315 119.914 0.009 0.000 3.158 66 V HA 0.770 4.890 4.120 0.000 0.000 0.311 66 V C -0.461 175.611 176.094 -0.037 0.000 1.181 66 V CA -0.811 61.461 62.300 -0.046 0.000 1.054 66 V CB 1.919 33.707 31.823 -0.058 0.000 1.085 66 V HN 1.037 nan 8.190 nan 0.000 0.446 67 M N 0.484 120.039 119.600 -0.075 0.000 2.618 67 M HA 0.752 5.232 4.480 0.000 0.000 0.281 67 M C -1.589 174.670 176.300 -0.068 0.000 1.267 67 M CA -0.785 54.468 55.300 -0.079 0.000 0.845 67 M CB 2.709 35.233 32.600 -0.127 0.000 1.732 67 M HN 0.658 nan 8.290 nan 0.000 0.461 68 K N 1.715 122.079 120.400 -0.060 0.000 2.318 68 K HA 0.737 5.057 4.320 0.000 0.000 0.249 68 K C -1.419 175.155 176.600 -0.045 0.000 0.942 68 K CA -0.606 55.654 56.287 -0.046 0.000 0.808 68 K CB 2.837 35.315 32.500 -0.037 0.000 1.189 68 K HN 0.657 nan 8.250 nan 0.000 0.428 69 I N 2.584 123.139 120.570 -0.026 0.000 2.382 69 I HA 0.225 4.395 4.170 0.000 0.000 0.286 69 I C 0.894 177.013 176.117 0.004 0.000 1.002 69 I CA 0.002 61.297 61.300 -0.009 0.000 1.135 69 I CB 1.122 39.110 38.000 -0.020 0.000 1.288 69 I HN 0.993 nan 8.210 nan 0.000 0.448 70 G N 6.325 115.130 108.800 0.008 0.000 2.622 70 G HA2 -0.408 3.552 3.960 0.000 0.000 0.307 70 G HA3 -0.408 3.552 3.960 0.000 0.000 0.307 70 G C 0.471 175.368 174.900 -0.005 0.000 1.226 70 G CA 0.897 46.002 45.100 0.007 0.000 0.997 70 G HN 0.907 nan 8.290 nan 0.000 0.551 71 N N 1.011 119.710 118.700 -0.002 0.000 2.276 71 N HA 0.336 5.076 4.740 0.000 0.000 0.212 71 N C 0.993 176.499 175.510 -0.007 0.000 1.127 71 N CA 1.050 54.096 53.050 -0.006 0.000 0.834 71 N CB 0.050 38.534 38.487 -0.004 0.000 1.014 71 N HN 1.196 nan 8.380 nan 0.000 0.491 72 S N -1.119 114.578 115.700 -0.006 0.000 2.569 72 S HA 0.361 4.831 4.470 0.000 0.000 0.274 72 S C 0.943 175.537 174.600 -0.012 0.000 1.353 72 S CA -0.320 57.876 58.200 -0.007 0.000 1.023 72 S CB 0.248 63.445 63.200 -0.005 0.000 0.876 72 S HN 0.392 nan 8.310 nan 0.000 0.540 73 G N 0.920 109.714 108.800 -0.010 0.000 2.684 73 G HA2 0.430 4.390 3.960 0.000 0.000 0.255 73 G HA3 0.430 4.390 3.960 0.000 0.000 0.255 73 G C 0.264 175.149 174.900 -0.024 0.000 1.219 73 G CA -0.200 44.890 45.100 -0.016 0.000 0.901 73 G HN 1.217 nan 8.290 nan 0.000 0.548 74 T N -1.808 112.723 114.554 -0.039 0.000 2.930 74 T HA 0.465 4.815 4.350 0.000 0.000 0.306 74 T C 0.040 174.711 174.700 -0.049 0.000 1.045 74 T CA -0.120 61.949 62.100 -0.051 0.000 1.134 74 T CB 0.747 69.573 68.868 -0.071 0.000 0.961 74 T HN 0.286 nan 8.240 nan 0.000 0.545 75 I N 3.928 124.462 120.570 -0.059 0.000 2.436 75 I HA 0.366 4.536 4.170 0.000 0.000 0.289 75 I C -2.452 173.597 176.117 -0.114 0.000 1.010 75 I CA -2.991 58.271 61.300 -0.064 0.000 1.098 75 I CB 2.341 40.310 38.000 -0.051 0.000 1.266 75 I HN 0.419 nan 8.210 nan 0.000 0.434 76 P HA 0.044 nan 4.420 nan 0.000 0.265 76 P C 0.356 177.538 177.300 -0.198 0.000 1.193 76 P CA 0.023 63.038 63.100 -0.143 0.000 0.765 76 P CB 1.006 32.626 31.700 -0.135 0.000 0.823 77 V N 1.520 121.321 119.914 -0.188 0.000 2.908 77 V HA -0.008 4.112 4.120 0.000 0.000 0.240 77 V C 1.142 177.128 176.094 -0.180 0.000 1.117 77 V CA 0.523 62.691 62.300 -0.219 0.000 1.133 77 V CB -0.916 30.795 31.823 -0.186 0.000 0.857 77 V HN 0.649 nan 8.190 nan 0.000 0.478 78 N N 0.737 119.341 118.700 -0.159 0.000 1.170 78 N HA -0.309 4.432 4.740 0.000 0.000 0.121 78 N C 1.547 176.935 175.510 -0.202 0.000 0.786 78 N CA 2.796 55.748 53.050 -0.164 0.000 0.876 78 N CB -1.344 37.068 38.487 -0.126 0.000 1.094 78 N HN 0.564 nan 8.380 nan 0.000 0.586 79 T N -1.614 112.838 114.554 -0.171 0.000 3.007 79 T HA 0.343 4.693 4.350 0.000 0.000 0.270 79 T C 1.050 175.675 174.700 -0.125 0.000 1.107 79 T CA 1.738 63.736 62.100 -0.169 0.000 1.118 79 T CB -0.353 68.440 68.868 -0.125 0.000 0.889 79 T HN 1.259 nan 8.240 nan 0.000 0.506 80 G N -0.087 108.644 108.800 -0.114 0.000 2.369 80 G HA2 0.378 4.338 3.960 0.000 0.000 0.307 80 G HA3 0.378 4.338 3.960 0.000 0.000 0.307 80 G C -2.185 172.660 174.900 -0.091 0.000 1.327 80 G CA -1.039 44.008 45.100 -0.088 0.000 0.963 80 G HN 0.412 nan 8.290 nan 0.000 0.590 81 L N -0.170 121.006 121.223 -0.077 0.000 2.410 81 L HA 0.641 4.981 4.340 0.000 0.000 0.270 81 L C -1.161 175.776 176.870 0.111 0.000 0.983 81 L CA -0.707 54.085 54.840 -0.080 0.000 0.822 81 L CB 2.347 44.174 42.059 -0.386 0.000 1.285 81 L HN 0.563 nan 8.230 nan 0.000 0.409 82 F N 3.938 123.920 119.950 0.052 0.000 2.361 82 F HA 0.458 4.985 4.527 0.000 0.000 0.364 82 F C 0.677 176.563 175.800 0.144 0.000 1.117 82 F CA -0.516 57.533 58.000 0.081 0.000 1.071 82 F CB 0.467 39.500 39.000 0.055 0.000 1.188 82 F HN 0.468 nan 8.300 nan 0.000 0.464 83 R N 3.791 124.041 120.500 -0.415 0.000 3.092 83 R HA -0.275 4.065 4.340 0.000 0.000 0.245 83 R C -1.374 174.960 176.300 0.056 0.000 0.881 83 R CA 0.766 56.706 56.100 -0.267 0.000 0.614 83 R CB -1.402 28.593 30.300 -0.507 0.000 1.128 83 R HN 0.723 nan 8.270 nan 0.000 0.483 84 W N 1.125 122.393 121.300 -0.053 0.000 2.551 84 W HA 0.519 5.179 4.660 -0.000 0.000 0.330 84 W C -0.537 176.005 176.519 0.039 0.000 1.063 84 W CA -0.692 56.654 57.345 0.002 0.000 1.222 84 W CB 1.187 30.648 29.460 0.002 0.000 1.349 84 W HN -0.036 nan 8.180 nan 0.000 0.536 85 V N 5.689 125.328 119.914 -0.458 0.000 2.513 85 V HA 0.629 4.749 4.120 0.000 0.000 0.299 85 V C 0.357 175.702 176.094 -1.249 0.000 1.035 85 V CA -1.148 60.862 62.300 -0.484 0.000 0.889 85 V CB 0.944 32.616 31.823 -0.252 0.000 0.988 85 V HN 0.753 nan 8.190 nan 0.000 0.440 86 A N 7.283 129.475 122.820 -1.047 0.000 2.440 86 A HA 0.615 4.935 4.320 0.000 0.000 0.251 86 A C -1.883 175.369 177.584 -0.553 0.000 1.089 86 A CA -0.832 50.544 52.037 -1.103 0.000 0.779 86 A CB -0.169 18.250 19.000 -0.969 0.000 1.022 86 A HN 0.676 nan 8.150 nan 0.000 0.492 87 P HA 0.268 nan 4.420 nan 0.000 0.276 87 P C -0.231 176.992 177.300 -0.127 0.000 1.244 87 P CA -0.272 62.695 63.100 -0.221 0.000 0.801 87 P CB 0.675 32.284 31.700 -0.151 0.000 1.006 88 N N 0.416 119.065 118.700 -0.085 0.000 1.387 88 N HA -0.206 4.534 4.740 0.000 0.000 0.119 88 N C -0.006 175.485 175.510 -0.033 0.000 0.852 88 N CA 0.680 53.700 53.050 -0.049 0.000 0.874 88 N CB -1.804 36.660 38.487 -0.039 0.000 0.970 88 N HN 0.531 nan 8.380 nan 0.000 0.642 89 N N 0.547 119.237 118.700 -0.017 0.000 2.920 89 N HA 0.290 5.030 4.740 0.000 0.000 0.310 89 N C -1.014 174.502 175.510 0.010 0.000 1.384 89 N CA 0.020 53.071 53.050 0.000 0.000 1.083 89 N CB 0.176 38.664 38.487 0.002 0.000 1.389 89 N HN 0.248 nan 8.380 nan 0.000 0.521 90 V N 1.699 121.611 119.914 -0.004 0.000 2.432 90 V HA 0.354 4.474 4.120 0.000 0.000 0.275 90 V C 0.118 176.240 176.094 0.047 0.000 1.043 90 V CA -0.231 62.063 62.300 -0.011 0.000 0.925 90 V CB 0.936 32.724 31.823 -0.059 0.000 0.985 90 V HN 0.470 nan 8.190 nan 0.000 0.466 91 Q N 4.333 124.188 119.800 0.091 0.000 2.647 91 Q HA 0.723 5.063 4.340 0.000 0.000 0.283 91 Q C -0.471 175.607 176.000 0.129 0.000 0.943 91 Q CA -0.290 55.640 55.803 0.213 0.000 0.813 91 Q CB 2.061 30.912 28.738 0.188 0.000 1.477 91 Q HN 1.200 nan 8.270 nan 0.000 0.393 92 G N 0.171 109.060 108.800 0.147 0.000 2.331 92 G HA2 0.410 4.370 3.960 0.000 0.000 0.479 92 G HA3 0.410 4.370 3.960 0.000 0.000 0.479 92 G C -0.972 173.968 174.900 0.067 0.000 1.262 92 G CA -0.314 44.832 45.100 0.076 0.000 1.029 92 G HN 1.390 nan 8.290 nan 0.000 0.487 93 A N -0.291 122.541 122.820 0.020 0.000 2.520 93 A HA 0.537 4.857 4.320 0.000 0.000 0.245 93 A C 0.794 178.361 177.584 -0.029 0.000 1.072 93 A CA 0.208 52.236 52.037 -0.014 0.000 0.761 93 A CB -0.267 18.712 19.000 -0.036 0.000 1.004 93 A HN 1.029 nan 8.150 nan 0.000 0.499 94 I N 2.983 123.516 120.570 -0.062 0.000 2.379 94 I HA 0.137 4.307 4.170 0.000 0.000 0.290 94 I C 0.187 176.200 176.117 -0.173 0.000 1.063 94 I CA 0.299 61.537 61.300 -0.104 0.000 1.351 94 I CB 0.615 38.545 38.000 -0.116 0.000 1.410 94 I HN 0.556 nan 8.210 nan 0.000 0.505 95 T N 7.559 122.036 114.554 -0.128 0.000 2.823 95 T HA 0.589 4.939 4.350 0.000 0.000 0.279 95 T C -0.133 174.505 174.700 -0.103 0.000 0.998 95 T CA -0.541 61.484 62.100 -0.125 0.000 0.994 95 T CB 1.536 70.358 68.868 -0.077 0.000 0.960 95 T HN 0.294 nan 8.240 nan 0.000 0.448 96 L N 3.839 125.008 121.223 -0.091 0.000 2.329 96 L HA 0.719 5.059 4.340 0.000 0.000 0.279 96 L C -0.817 176.082 176.870 0.049 0.000 1.014 96 L CA -0.965 53.863 54.840 -0.021 0.000 0.814 96 L CB 1.373 43.433 42.059 0.003 0.000 1.257 96 L HN 0.551 nan 8.230 nan 0.000 0.424 97 I N 1.496 122.122 120.570 0.094 0.000 2.656 97 I HA 0.247 4.417 4.170 0.000 0.000 0.292 97 I C -0.975 175.294 176.117 0.254 0.000 1.144 97 I CA -0.620 60.773 61.300 0.154 0.000 1.038 97 I CB 1.981 40.040 38.000 0.098 0.000 1.244 97 I HN 0.305 nan 8.210 nan 0.000 0.420 98 Y N 4.352 124.774 120.300 0.204 0.000 2.511 98 Y HA 0.176 4.726 4.550 0.000 0.000 0.332 98 Y C 0.532 176.561 175.900 0.214 0.000 1.177 98 Y CA 0.236 58.468 58.100 0.221 0.000 1.422 98 Y CB 0.512 39.080 38.460 0.180 0.000 1.271 98 Y HN 0.572 nan 8.280 nan 0.000 0.550 99 N N 4.890 123.464 118.700 -0.210 0.000 2.401 99 N HA 0.155 4.895 4.740 0.000 0.000 0.255 99 N C -1.449 173.887 175.510 -0.289 0.000 1.110 99 N CA 0.172 53.114 53.050 -0.179 0.000 0.949 99 N CB 0.175 38.538 38.487 -0.206 0.000 1.110 99 N HN 0.734 nan 8.380 nan 0.000 0.490 100 D N 1.202 121.499 120.400 -0.172 0.000 2.643 100 D HA 0.309 4.949 4.640 0.000 0.000 0.283 100 D C -1.140 175.089 176.300 -0.118 0.000 1.242 100 D CA -0.476 53.340 54.000 -0.306 0.000 0.863 100 D CB 1.528 41.915 40.800 -0.687 0.000 1.382 100 D HN 0.068 nan 8.370 nan 0.000 0.444 101 V N 2.444 122.307 119.914 -0.084 0.000 2.555 101 V HA 0.298 4.418 4.120 0.000 0.000 0.286 101 V C -1.887 174.319 176.094 0.187 0.000 1.044 101 V CA -1.058 61.273 62.300 0.050 0.000 1.026 101 V CB 0.972 32.818 31.823 0.040 0.000 0.981 101 V HN 0.453 nan 8.190 nan 0.000 0.480 102 P HA 0.168 nan 4.420 nan 0.000 0.265 102 P C 0.980 178.396 177.300 0.194 0.000 1.187 102 P CA 1.405 64.655 63.100 0.250 0.000 0.766 102 P CB 0.522 32.301 31.700 0.131 0.000 0.820 103 G N 2.113 111.040 108.800 0.212 0.000 2.199 103 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 103 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 103 G C 0.687 175.691 174.900 0.173 0.000 0.982 103 G CA 0.608 45.801 45.100 0.155 0.000 0.632 103 G HN 0.732 nan 8.290 nan 0.000 0.529 104 T N -3.026 111.659 114.554 0.218 0.000 3.174 104 T HA 0.445 4.795 4.350 0.000 0.000 0.269 104 T C 1.408 176.180 174.700 0.119 0.000 1.017 104 T CA 0.527 62.706 62.100 0.132 0.000 0.899 104 T CB -0.068 68.843 68.868 0.072 0.000 1.077 104 T HN 0.251 nan 8.240 nan 0.000 0.552 105 Y N 1.651 121.994 120.300 0.072 0.000 2.516 105 Y HA 0.291 4.841 4.550 0.000 0.000 0.291 105 Y C 2.569 178.489 175.900 0.034 0.000 1.131 105 Y CA 0.523 58.663 58.100 0.068 0.000 1.281 105 Y CB -0.513 37.983 38.460 0.059 0.000 1.013 105 Y HN 0.443 nan 8.280 nan 0.000 0.554 106 G N 0.723 109.624 108.800 0.168 0.000 2.448 106 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 106 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 106 G C 1.429 176.361 174.900 0.054 0.000 1.127 106 G CA 1.175 46.332 45.100 0.094 0.000 0.766 106 G HN 0.485 nan 8.290 nan 0.000 0.552 107 N N 0.516 119.244 118.700 0.047 0.000 2.322 107 N HA 0.025 4.765 4.740 0.000 0.000 0.194 107 N C -0.135 175.372 175.510 -0.005 0.000 1.126 107 N CA -0.290 52.772 53.050 0.020 0.000 0.845 107 N CB -0.305 38.197 38.487 0.025 0.000 0.976 107 N HN 0.042 nan 8.380 nan 0.000 0.475 108 N N 0.707 119.400 118.700 -0.012 0.000 2.467 108 N HA 0.223 4.963 4.740 0.000 0.000 0.262 108 N C -0.096 175.347 175.510 -0.113 0.000 1.234 108 N CA -0.102 52.902 53.050 -0.077 0.000 0.952 108 N CB 1.288 39.689 38.487 -0.143 0.000 1.158 108 N HN 0.413 nan 8.380 nan 0.000 0.463 109 S N -1.634 113.971 115.700 -0.159 0.000 2.651 109 S HA 0.883 5.353 4.470 0.000 0.000 0.279 109 S C 0.170 174.655 174.600 -0.192 0.000 1.148 109 S CA -0.216 57.900 58.200 -0.140 0.000 0.837 109 S CB 1.534 64.685 63.200 -0.081 0.000 1.138 109 S HN 0.945 nan 8.310 nan 0.000 0.478 110 G N 0.402 109.117 108.800 -0.143 0.000 2.741 110 G HA2 0.344 4.304 3.960 0.000 0.000 0.222 110 G HA3 0.344 4.304 3.960 0.000 0.000 0.222 110 G C -0.224 174.530 174.900 -0.244 0.000 1.364 110 G CA 0.211 45.229 45.100 -0.137 0.000 0.866 110 G HN 2.511 nan 8.290 nan 0.000 0.555 111 S N -1.746 113.798 115.700 -0.260 0.000 2.595 111 S HA 0.730 5.200 4.470 0.000 0.000 0.270 111 S C -1.253 173.188 174.600 -0.266 0.000 1.145 111 S CA -0.767 57.246 58.200 -0.311 0.000 0.825 111 S CB 1.543 64.676 63.200 -0.111 0.000 1.107 111 S HN 1.531 nan 8.310 nan 0.000 0.461 112 F N 1.500 121.504 119.950 0.091 0.000 2.450 112 F HA 0.747 5.274 4.527 0.000 0.000 0.332 112 F C 0.924 176.759 175.800 0.058 0.000 1.093 112 F CA -0.986 57.056 58.000 0.070 0.000 1.003 112 F CB 1.977 41.033 39.000 0.094 0.000 1.151 112 F HN 0.702 nan 8.300 nan 0.000 0.474 113 S N 2.066 117.909 115.700 0.237 0.000 2.475 113 S HA 0.751 5.221 4.470 0.000 0.000 0.281 113 S C -0.979 173.685 174.600 0.106 0.000 1.198 113 S CA -0.383 57.884 58.200 0.112 0.000 1.063 113 S CB 0.371 63.603 63.200 0.052 0.000 0.972 113 S HN 0.401 nan 8.310 nan 0.000 0.486 114 V N 6.043 126.013 119.914 0.094 0.000 2.638 114 V HA 0.503 4.623 4.120 0.000 0.000 0.306 114 V C -0.556 175.594 176.094 0.093 0.000 1.052 114 V CA -1.088 61.302 62.300 0.151 0.000 0.885 114 V CB 2.177 34.200 31.823 0.332 0.000 0.999 114 V HN 0.846 nan 8.190 nan 0.000 0.424 115 N N 4.099 122.857 118.700 0.096 0.000 2.400 115 N HA 0.665 5.405 4.740 0.000 0.000 0.288 115 N C -1.144 174.475 175.510 0.182 0.000 1.024 115 N CA -0.313 52.796 53.050 0.098 0.000 0.894 115 N CB 2.549 41.061 38.487 0.041 0.000 1.173 115 N HN 0.553 nan 8.380 nan 0.000 0.487 116 I N 0.674 121.408 120.570 0.273 0.000 2.465 116 I HA 0.505 4.675 4.170 0.000 0.000 0.291 116 I C 0.612 176.829 176.117 0.167 0.000 1.014 116 I CA -0.842 60.585 61.300 0.211 0.000 1.093 116 I CB 2.163 40.302 38.000 0.231 0.000 1.267 116 I HN 0.362 nan 8.210 nan 0.000 0.431 117 G N 4.430 113.294 108.800 0.108 0.000 2.574 117 G HA2 0.571 4.531 3.960 0.000 0.000 0.299 117 G HA3 0.571 4.531 3.960 0.000 0.000 0.299 117 G C -1.263 173.677 174.900 0.066 0.000 1.298 117 G CA -0.750 44.400 45.100 0.082 0.000 0.952 117 G HN 0.458 nan 8.290 nan 0.000 0.477 118 K N 1.263 121.692 120.400 0.048 0.000 2.183 118 K HA 0.299 4.619 4.320 0.000 0.000 0.274 118 K C -0.721 175.882 176.600 0.005 0.000 1.009 118 K CA -0.630 55.674 56.287 0.028 0.000 0.888 118 K CB 1.507 34.011 32.500 0.008 0.000 1.078 118 K HN 0.459 nan 8.250 nan 0.000 0.459 119 D N 1.900 122.294 120.400 -0.010 0.000 2.451 119 D HA 0.067 4.707 4.640 0.000 0.000 0.259 119 D C 0.196 176.479 176.300 -0.029 0.000 1.201 119 D CA -0.327 53.653 54.000 -0.034 0.000 1.028 119 D CB 0.784 41.540 40.800 -0.074 0.000 1.095 119 D HN 0.323 nan 8.370 nan 0.000 0.539 120 Q N -0.066 119.715 119.800 -0.031 0.000 2.364 120 Q HA 0.327 4.667 4.340 0.000 0.000 0.267 120 Q C -0.070 175.913 176.000 -0.029 0.000 0.999 120 Q CA 0.146 55.934 55.803 -0.025 0.000 0.886 120 Q CB 0.958 29.685 28.738 -0.018 0.000 1.243 120 Q HN 0.465 nan 8.270 nan 0.000 0.415 121 S N 0.000 115.683 115.700 -0.029 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 121 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517