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 2aw4_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D 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 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 K N -0.019 120.394 120.400 0.023 0.000 2.137 2 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 2 K C -0.410 176.212 176.600 0.036 0.000 1.048 2 K CA -0.820 55.482 56.287 0.025 0.000 0.873 2 K CB 0.713 33.225 32.500 0.021 0.000 1.442 2 K HN 0.147 nan 8.250 nan 0.000 0.467 3 K N 1.609 122.032 120.400 0.040 0.000 2.412 3 K HA 0.114 4.434 4.320 -0.000 0.000 0.281 3 K C -0.604 176.036 176.600 0.067 0.000 1.027 3 K CA -0.174 56.142 56.287 0.047 0.000 0.989 3 K CB 0.841 33.368 32.500 0.045 0.000 0.935 3 K HN 0.410 nan 8.250 nan 0.000 0.475 4 V N 4.633 124.592 119.914 0.074 0.000 2.530 4 V HA 0.111 4.231 4.120 -0.000 0.000 0.282 4 V C -0.324 175.835 176.094 0.109 0.000 1.048 4 V CA 0.058 62.426 62.300 0.114 0.000 0.997 4 V CB 1.144 33.022 31.823 0.090 0.000 0.987 4 V HN 0.976 nan 8.190 nan 0.000 0.477 5 Q N 5.088 124.992 119.800 0.173 0.000 2.416 5 Q HA 0.766 5.106 4.340 -0.000 0.000 0.279 5 Q C -0.293 175.786 176.000 0.131 0.000 1.101 5 Q CA -0.578 55.304 55.803 0.132 0.000 0.830 5 Q CB 2.078 30.889 28.738 0.122 0.000 1.402 5 Q HN 1.012 nan 8.270 nan 0.000 0.445 6 A N 2.046 124.884 122.820 0.029 0.000 2.511 6 A HA 0.392 4.712 4.320 -0.000 0.000 0.242 6 A C -1.202 176.391 177.584 0.014 0.000 1.069 6 A CA 0.526 52.529 52.037 -0.058 0.000 0.763 6 A CB -0.406 18.563 19.000 -0.052 0.000 1.001 6 A HN 0.707 nan 8.150 nan 0.000 0.498 7 Y N -0.995 119.246 120.300 -0.098 0.000 2.643 7 Y HA 0.449 4.999 4.550 -0.000 0.000 0.347 7 Y C -0.908 174.921 175.900 -0.118 0.000 1.208 7 Y CA -1.223 56.804 58.100 -0.122 0.000 1.245 7 Y CB 0.030 38.427 38.460 -0.105 0.000 1.369 7 Y HN 1.169 nan 8.280 nan 0.000 0.487 8 V N 0.896 120.834 119.914 0.041 0.000 2.850 8 V HA 0.904 5.024 4.120 -0.000 0.000 0.315 8 V C -0.756 175.384 176.094 0.077 0.000 1.064 8 V CA -0.940 61.333 62.300 -0.045 0.000 0.979 8 V CB 1.668 33.400 31.823 -0.151 0.000 1.039 8 V HN 1.072 nan 8.190 nan 0.000 0.452 9 K N 3.641 124.061 120.400 0.033 0.000 2.371 9 K HA 0.902 5.222 4.320 -0.000 0.000 0.251 9 K C -1.525 175.054 176.600 -0.035 0.000 0.934 9 K CA -0.883 55.430 56.287 0.044 0.000 0.798 9 K CB 2.081 34.654 32.500 0.120 0.000 1.204 9 K HN 0.882 nan 8.250 nan 0.000 0.427 10 L N -1.640 119.550 121.223 -0.055 0.000 2.653 10 L HA 0.352 4.692 4.340 -0.000 0.000 0.257 10 L C -1.516 175.316 176.870 -0.064 0.000 0.969 10 L CA -0.925 53.870 54.840 -0.074 0.000 0.869 10 L CB 1.686 43.669 42.059 -0.126 0.000 1.439 10 L HN 0.797 nan 8.230 nan 0.000 0.414 11 Q N 1.438 121.209 119.800 -0.047 0.000 2.400 11 Q HA 0.751 5.091 4.340 -0.000 0.000 0.255 11 Q C -0.817 175.155 176.000 -0.047 0.000 1.008 11 Q CA -0.836 54.953 55.803 -0.024 0.000 0.841 11 Q CB 1.978 30.720 28.738 0.007 0.000 1.220 11 Q HN 0.771 nan 8.270 nan 0.000 0.474 12 V N -0.029 119.830 119.914 -0.092 0.000 2.769 12 V HA 0.912 5.032 4.120 -0.000 0.000 0.312 12 V C 0.448 176.575 176.094 0.055 0.000 1.058 12 V CA -0.775 61.465 62.300 -0.100 0.000 0.952 12 V CB 1.108 32.737 31.823 -0.323 0.000 1.019 12 V HN 0.922 nan 8.190 nan 0.000 0.445 13 A N 2.497 125.366 122.820 0.081 0.000 2.521 13 A HA 0.594 4.914 4.320 -0.000 0.000 0.237 13 A C 1.636 179.374 177.584 0.256 0.000 1.087 13 A CA 0.538 52.653 52.037 0.129 0.000 0.777 13 A CB -0.259 18.790 19.000 0.082 0.000 1.035 13 A HN 1.989 nan 8.150 nan 0.000 0.510 14 A N 1.346 124.268 122.820 0.171 0.000 1.827 14 A HA 0.223 4.543 4.320 -0.000 0.000 0.215 14 A C 1.638 179.264 177.584 0.070 0.000 1.212 14 A CA 1.775 53.882 52.037 0.117 0.000 0.624 14 A CB -1.189 17.833 19.000 0.037 0.000 0.853 14 A HN 1.847 nan 8.150 nan 0.000 0.450 15 G N -0.755 108.068 108.800 0.039 0.000 3.727 15 G HA2 0.521 4.481 3.960 -0.000 0.000 0.301 15 G HA3 0.521 4.481 3.960 -0.000 0.000 0.301 15 G C -0.511 174.415 174.900 0.044 0.000 1.128 15 G CA 0.030 45.138 45.100 0.013 0.000 1.545 15 G HN 0.485 nan 8.290 nan 0.000 0.555 16 M N 1.056 120.710 119.600 0.091 0.000 2.635 16 M HA 0.536 5.016 4.480 -0.000 0.000 0.283 16 M C -1.778 174.570 176.300 0.080 0.000 1.014 16 M CA -0.237 55.103 55.300 0.067 0.000 0.850 16 M CB 1.447 34.076 32.600 0.047 0.000 1.798 16 M HN 0.750 nan 8.290 nan 0.000 0.552 17 A N 2.754 125.600 122.820 0.043 0.000 2.483 17 A HA 0.751 5.071 4.320 -0.000 0.000 0.294 17 A C -0.112 177.482 177.584 0.016 0.000 1.077 17 A CA 0.340 52.389 52.037 0.020 0.000 0.633 17 A CB 1.221 20.222 19.000 0.002 0.000 1.318 17 A HN 1.480 nan 8.150 nan 0.000 0.455 18 N N -1.970 116.740 118.700 0.017 0.000 2.955 18 N HA -0.103 4.637 4.740 -0.000 0.000 0.199 18 N C -2.212 173.304 175.510 0.010 0.000 0.939 18 N CA 1.480 54.542 53.050 0.021 0.000 1.028 18 N CB -1.564 36.938 38.487 0.025 0.000 1.000 18 N HN 0.691 nan 8.380 nan 0.000 0.577 19 P HA 0.112 nan 4.420 nan 0.000 0.269 19 P C 0.707 178.002 177.300 -0.008 0.000 1.209 19 P CA 0.216 63.316 63.100 -0.001 0.000 0.776 19 P CB 1.351 33.050 31.700 -0.002 0.000 0.876 20 S N 3.181 118.876 115.700 -0.008 0.000 2.343 20 S HA -0.062 4.408 4.470 -0.000 0.000 0.219 20 S C -0.769 173.819 174.600 -0.021 0.000 1.033 20 S CA 1.663 59.855 58.200 -0.014 0.000 1.014 20 S CB -1.660 61.534 63.200 -0.011 0.000 0.915 20 S HN 0.359 nan 8.310 nan 0.000 0.435 21 P HA -0.027 nan 4.420 nan 0.000 0.214 21 P C -1.431 175.853 177.300 -0.027 0.000 1.163 21 P CA 1.826 64.913 63.100 -0.021 0.000 0.889 21 P CB -0.916 30.774 31.700 -0.016 0.000 0.790 22 P HA -0.116 nan 4.420 nan 0.000 0.213 22 P C 1.324 178.595 177.300 -0.047 0.000 1.170 22 P CA 1.395 64.476 63.100 -0.032 0.000 0.893 22 P CB -0.429 31.256 31.700 -0.024 0.000 0.784 23 V N -5.447 114.440 119.914 -0.046 0.000 6.445 23 V HA 0.683 4.803 4.120 -0.000 0.000 0.170 23 V C 1.662 177.721 176.094 -0.059 0.000 1.412 23 V CA 0.241 62.503 62.300 -0.063 0.000 1.085 23 V CB -0.916 30.879 31.823 -0.048 0.000 2.108 23 V HN 0.361 nan 8.190 nan 0.000 0.317 24 G N 0.769 109.540 108.800 -0.048 0.000 2.704 24 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.344 24 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.344 24 G C -0.637 174.227 174.900 -0.059 0.000 1.200 24 G CA 1.241 46.316 45.100 -0.041 0.000 0.962 24 G HN 0.664 nan 8.290 nan 0.000 0.552 25 P HA -0.026 nan 4.420 nan 0.000 0.218 25 P C 2.151 179.409 177.300 -0.069 0.000 1.146 25 P CA 2.953 66.022 63.100 -0.051 0.000 0.820 25 P CB -0.366 31.311 31.700 -0.039 0.000 0.778 26 A N 0.287 123.058 122.820 -0.082 0.000 1.834 26 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 26 A C 2.104 179.612 177.584 -0.126 0.000 1.203 26 A CA 2.239 54.217 52.037 -0.099 0.000 0.621 26 A CB -1.729 17.206 19.000 -0.109 0.000 0.841 26 A HN 0.298 nan 8.150 nan 0.000 0.446 27 L N -2.702 118.419 121.223 -0.169 0.000 2.341 27 L HA 0.291 4.631 4.340 -0.000 0.000 0.214 27 L C 2.213 178.980 176.870 -0.172 0.000 1.115 27 L CA 1.089 55.799 54.840 -0.217 0.000 0.820 27 L CB -1.069 40.775 42.059 -0.358 0.000 0.944 27 L HN 0.285 nan 8.230 nan 0.000 0.452 28 G N 0.333 109.056 108.800 -0.128 0.000 2.475 28 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 28 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 28 G C 1.514 176.376 174.900 -0.064 0.000 1.125 28 G CA 0.595 45.645 45.100 -0.082 0.000 0.755 28 G HN 0.418 nan 8.290 nan 0.000 0.565 29 Q N 0.052 119.811 119.800 -0.069 0.000 2.124 29 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 29 Q C 2.627 178.595 176.000 -0.054 0.000 0.977 29 Q CA 0.906 56.676 55.803 -0.054 0.000 0.850 29 Q CB -0.439 28.264 28.738 -0.058 0.000 0.901 29 Q HN 0.453 nan 8.270 nan 0.000 0.429 30 Q N -0.645 119.109 119.800 -0.076 0.000 2.170 30 Q HA -0.080 4.260 4.340 -0.000 0.000 0.203 30 Q C 1.025 177.002 176.000 -0.039 0.000 0.976 30 Q CA 1.474 57.234 55.803 -0.071 0.000 0.858 30 Q CB 0.030 28.702 28.738 -0.111 0.000 0.907 30 Q HN 0.646 nan 8.270 nan 0.000 0.433 31 G N -0.580 108.201 108.800 -0.032 0.000 2.148 31 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.157 31 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.157 31 G C 0.061 174.985 174.900 0.040 0.000 1.012 31 G CA 0.087 45.194 45.100 0.011 0.000 0.677 31 G HN 0.155 nan 8.290 nan 0.000 0.506 32 V N 1.193 121.090 119.914 -0.028 0.000 2.924 32 V HA 0.246 4.366 4.120 -0.000 0.000 0.305 32 V C 0.671 176.802 176.094 0.062 0.000 1.073 32 V CA -0.346 61.919 62.300 -0.059 0.000 1.098 32 V CB 1.185 32.769 31.823 -0.398 0.000 1.000 32 V HN 0.384 nan 8.190 nan 0.000 0.484 33 N N 3.813 122.689 118.700 0.294 0.000 2.558 33 N HA 0.220 4.960 4.740 -0.000 0.000 0.233 33 N C 0.754 176.423 175.510 0.266 0.000 1.038 33 N CA -0.534 52.694 53.050 0.298 0.000 0.934 33 N CB 1.325 40.037 38.487 0.376 0.000 1.175 33 N HN 0.488 nan 8.380 nan 0.000 0.512 34 I N 1.648 122.291 120.570 0.120 0.000 2.118 34 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 34 I C 2.521 178.742 176.117 0.173 0.000 1.070 34 I CA 1.444 62.810 61.300 0.110 0.000 1.327 34 I CB -0.642 37.388 38.000 0.050 0.000 1.034 34 I HN 0.592 nan 8.210 nan 0.000 0.405 35 M N 0.889 120.573 119.600 0.140 0.000 2.073 35 M HA -0.276 4.204 4.480 -0.000 0.000 0.258 35 M C 2.247 178.642 176.300 0.158 0.000 1.070 35 M CA 2.066 57.438 55.300 0.121 0.000 1.103 35 M CB -0.889 31.767 32.600 0.092 0.000 1.321 35 M HN 0.356 nan 8.290 nan 0.000 0.405 36 E N -0.924 119.409 120.200 0.222 0.000 2.058 36 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 36 E C 2.009 178.809 176.600 0.333 0.000 0.997 36 E CA 1.732 58.278 56.400 0.243 0.000 0.801 36 E CB -0.465 29.375 29.700 0.234 0.000 0.746 36 E HN 0.505 nan 8.360 nan 0.000 0.450 37 F N 1.805 121.978 119.950 0.371 0.000 2.134 37 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 37 F C 2.630 178.483 175.800 0.089 0.000 1.097 37 F CA 1.602 59.756 58.000 0.257 0.000 1.264 37 F CB -0.794 38.204 39.000 -0.003 0.000 1.001 37 F HN 0.393 nan 8.300 nan 0.000 0.479 38 C N 0.492 119.775 119.300 -0.028 0.000 2.413 38 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 38 C C 2.690 177.622 174.990 -0.097 0.000 1.236 38 C CA 1.481 60.433 59.018 -0.110 0.000 1.735 38 C CB -1.687 26.061 27.740 0.014 0.000 2.031 38 C HN 0.599 nan 8.230 nan 0.000 0.474 39 K N 1.560 121.946 120.400 -0.022 0.000 2.062 39 K HA 0.048 4.368 4.320 -0.000 0.000 0.205 39 K C 2.380 178.971 176.600 -0.016 0.000 1.051 39 K CA 1.372 57.655 56.287 -0.007 0.000 0.941 39 K CB -0.432 32.085 32.500 0.028 0.000 0.719 39 K HN 0.543 nan 8.250 nan 0.000 0.440 40 A N 0.821 123.650 122.820 0.014 0.000 1.877 40 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 40 A C 2.011 179.631 177.584 0.060 0.000 1.186 40 A CA 1.389 53.494 52.037 0.113 0.000 0.620 40 A CB -0.856 18.334 19.000 0.316 0.000 0.822 40 A HN 0.506 nan 8.150 nan 0.000 0.443 41 F N 1.669 121.321 119.950 -0.496 0.000 2.051 41 F HA -0.200 4.327 4.527 -0.000 0.000 0.296 41 F C 2.032 177.702 175.800 -0.217 0.000 1.122 41 F CA 2.125 59.776 58.000 -0.581 0.000 1.201 41 F CB -0.384 37.825 39.000 -1.319 0.000 0.978 41 F HN 0.216 nan 8.300 nan 0.000 0.472 42 N N 0.936 119.481 118.700 -0.259 0.000 2.272 42 N HA -0.182 4.558 4.740 -0.000 0.000 0.185 42 N C 1.952 177.338 175.510 -0.207 0.000 1.014 42 N CA 1.180 54.089 53.050 -0.235 0.000 0.870 42 N CB -0.728 37.717 38.487 -0.069 0.000 0.975 42 N HN 0.466 nan 8.380 nan 0.000 0.433 43 A N 1.478 124.214 122.820 -0.140 0.000 1.841 43 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 43 A C 2.224 179.745 177.584 -0.104 0.000 1.199 43 A CA 1.768 53.756 52.037 -0.082 0.000 0.621 43 A CB -0.574 18.413 19.000 -0.023 0.000 0.835 43 A HN 0.275 nan 8.150 nan 0.000 0.445 44 K N -1.203 119.129 120.400 -0.113 0.000 2.217 44 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 44 K C 1.849 178.343 176.600 -0.176 0.000 1.051 44 K CA 1.453 57.676 56.287 -0.107 0.000 0.952 44 K CB -0.200 32.270 32.500 -0.051 0.000 0.736 44 K HN 0.494 nan 8.250 nan 0.000 0.453 45 T N 1.539 115.887 114.554 -0.343 0.000 2.881 45 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 45 T C 0.989 175.573 174.700 -0.193 0.000 1.068 45 T CA 1.358 63.235 62.100 -0.371 0.000 1.131 45 T CB -0.227 68.208 68.868 -0.721 0.000 0.871 45 T HN 0.286 nan 8.240 nan 0.000 0.479 46 D N 0.882 121.189 120.400 -0.155 0.000 2.097 46 D HA -0.066 4.574 4.640 -0.000 0.000 0.195 46 D C 2.381 178.641 176.300 -0.066 0.000 0.989 46 D CA 1.108 55.054 54.000 -0.089 0.000 0.827 46 D CB -0.463 40.294 40.800 -0.070 0.000 0.966 46 D HN 0.326 nan 8.370 nan 0.000 0.456 47 S N 0.005 115.664 115.700 -0.067 0.000 2.338 47 S HA -0.099 4.371 4.470 -0.000 0.000 0.218 47 S C 2.221 176.796 174.600 -0.042 0.000 1.032 47 S CA 0.669 58.841 58.200 -0.047 0.000 0.999 47 S CB -0.349 62.824 63.200 -0.044 0.000 0.905 47 S HN 0.157 nan 8.310 nan 0.000 0.439 48 I N 1.551 122.090 120.570 -0.052 0.000 2.091 48 I HA -0.154 4.016 4.170 -0.000 0.000 0.239 48 I C 0.589 176.690 176.117 -0.026 0.000 1.061 48 I CA 1.539 62.818 61.300 -0.036 0.000 1.317 48 I CB -0.286 37.690 38.000 -0.039 0.000 1.031 48 I HN 0.592 nan 8.210 nan 0.000 0.401 49 E N 0.082 120.261 120.200 -0.035 0.000 3.097 49 E HA 0.272 4.622 4.350 -0.000 0.000 0.325 49 E C -1.429 175.158 176.600 -0.022 0.000 1.093 49 E CA -0.745 55.643 56.400 -0.020 0.000 0.893 49 E CB 0.810 30.508 29.700 -0.003 0.000 1.209 49 E HN 0.050 nan 8.360 nan 0.000 0.462 50 K N 0.370 120.760 120.400 -0.016 0.000 2.166 50 K HA 0.666 4.986 4.320 -0.000 0.000 0.245 50 K C 0.769 177.372 176.600 0.005 0.000 0.967 50 K CA -0.090 56.191 56.287 -0.010 0.000 0.863 50 K CB 1.631 34.123 32.500 -0.014 0.000 1.107 50 K HN 0.883 nan 8.250 nan 0.000 0.436 51 G N 0.632 109.441 108.800 0.015 0.000 2.253 51 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.251 51 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.251 51 G C -0.439 174.478 174.900 0.027 0.000 0.998 51 G CA -0.167 44.944 45.100 0.019 0.000 0.621 51 G HN 0.319 nan 8.290 nan 0.000 0.524 52 L N 1.691 122.934 121.223 0.033 0.000 2.313 52 L HA 0.575 4.915 4.340 -0.000 0.000 0.283 52 L C -2.296 174.613 176.870 0.066 0.000 1.013 52 L CA -2.025 52.840 54.840 0.042 0.000 0.816 52 L CB 1.890 43.971 42.059 0.036 0.000 1.236 52 L HN -0.182 nan 8.230 nan 0.000 0.419 53 P HA 0.215 nan 4.420 nan 0.000 0.266 53 P C -0.771 176.591 177.300 0.102 0.000 1.215 53 P CA 0.320 63.470 63.100 0.085 0.000 0.763 53 P CB 0.317 32.050 31.700 0.055 0.000 0.806 54 I N 6.516 127.185 120.570 0.165 0.000 2.389 54 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 54 I C -2.100 174.130 176.117 0.188 0.000 0.999 54 I CA -2.865 58.545 61.300 0.184 0.000 1.129 54 I CB 2.325 40.467 38.000 0.237 0.000 1.288 54 I HN 0.127 nan 8.210 nan 0.000 0.444 55 P HA 0.136 nan 4.420 nan 0.000 0.276 55 P C -0.854 176.529 177.300 0.139 0.000 1.230 55 P CA -0.097 63.057 63.100 0.090 0.000 0.776 55 P CB 2.339 34.077 31.700 0.063 0.000 0.888 56 V N 4.025 124.005 119.914 0.109 0.000 2.876 56 V HA 0.364 4.484 4.120 -0.000 0.000 0.312 56 V C -0.871 175.281 176.094 0.096 0.000 1.085 56 V CA -0.956 61.458 62.300 0.190 0.000 0.945 56 V CB 2.642 34.657 31.823 0.321 0.000 1.017 56 V HN 0.210 nan 8.190 nan 0.000 0.428 57 V N 7.437 127.421 119.914 0.118 0.000 2.294 57 V HA 0.447 4.567 4.120 -0.000 0.000 0.272 57 V C -0.119 176.003 176.094 0.046 0.000 1.027 57 V CA -0.435 61.883 62.300 0.031 0.000 0.823 57 V CB 0.956 32.719 31.823 -0.100 0.000 1.030 57 V HN 0.675 nan 8.190 nan 0.000 0.457 58 I N 4.285 124.840 120.570 -0.024 0.000 2.441 58 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 58 I C 0.793 176.912 176.117 0.003 0.000 1.049 58 I CA 0.871 62.124 61.300 -0.077 0.000 1.381 58 I CB 1.394 39.110 38.000 -0.472 0.000 1.409 58 I HN 0.522 nan 8.210 nan 0.000 0.523 59 T N 5.896 120.462 114.554 0.021 0.000 2.864 59 T HA 0.491 4.841 4.350 -0.000 0.000 0.310 59 T C -0.263 174.285 174.700 -0.252 0.000 1.040 59 T CA -0.477 61.575 62.100 -0.079 0.000 0.977 59 T CB 0.809 69.580 68.868 -0.161 0.000 0.976 59 T HN 0.169 nan 8.240 nan 0.000 0.459 60 V N 4.215 124.004 119.914 -0.209 0.000 2.617 60 V HA 0.508 4.628 4.120 -0.000 0.000 0.298 60 V C -0.634 175.272 176.094 -0.314 0.000 1.048 60 V CA -0.782 61.416 62.300 -0.170 0.000 0.964 60 V CB 0.764 32.570 31.823 -0.028 0.000 1.004 60 V HN 0.737 nan 8.190 nan 0.000 0.466 61 Y N 1.273 121.653 120.300 0.134 0.000 2.618 61 Y HA 0.582 5.132 4.550 -0.000 0.000 0.326 61 Y C 1.466 177.408 175.900 0.070 0.000 1.168 61 Y CA -0.245 57.908 58.100 0.089 0.000 1.269 61 Y CB 0.832 39.337 38.460 0.074 0.000 1.388 61 Y HN 0.566 nan 8.280 nan 0.000 0.528 62 A N -0.161 122.799 122.820 0.233 0.000 1.972 62 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 62 A C 1.418 179.078 177.584 0.128 0.000 1.169 62 A CA 1.858 53.975 52.037 0.134 0.000 0.635 62 A CB -0.715 18.346 19.000 0.101 0.000 0.810 62 A HN 0.845 nan 8.150 nan 0.000 0.446 63 D N -0.240 120.255 120.400 0.159 0.000 2.378 63 D HA -0.113 4.527 4.640 -0.000 0.000 0.222 63 D C 0.893 177.278 176.300 0.143 0.000 0.980 63 D CA 1.136 55.208 54.000 0.119 0.000 0.907 63 D CB -0.169 40.687 40.800 0.093 0.000 0.899 63 D HN 0.641 nan 8.370 nan 0.000 0.527 64 R N -0.534 120.074 120.500 0.180 0.000 4.000 64 R HA -0.187 4.153 4.340 -0.000 0.000 0.362 64 R C 0.077 176.537 176.300 0.266 0.000 1.183 64 R CA 0.945 57.153 56.100 0.180 0.000 1.011 64 R CB -3.095 27.279 30.300 0.124 0.000 1.501 64 R HN 0.120 nan 8.270 nan 0.000 0.553 65 S N -0.398 115.480 115.700 0.296 0.000 2.655 65 S HA 0.792 5.262 4.470 -0.000 0.000 0.265 65 S C 0.006 174.899 174.600 0.488 0.000 1.240 65 S CA -0.051 58.313 58.200 0.273 0.000 0.986 65 S CB 0.458 63.762 63.200 0.174 0.000 0.985 65 S HN 0.793 nan 8.310 nan 0.000 0.562 66 F N -1.087 119.074 119.950 0.352 0.000 2.741 66 F HA 0.730 5.257 4.527 -0.000 0.000 0.313 66 F C -0.600 175.423 175.800 0.372 0.000 1.153 66 F CA -0.816 57.336 58.000 0.253 0.000 0.931 66 F CB 1.304 40.350 39.000 0.076 0.000 1.335 66 F HN 0.569 nan 8.300 nan 0.000 0.460 67 T N 0.915 115.798 114.554 0.548 0.000 2.865 67 T HA 0.858 5.208 4.350 -0.000 0.000 0.294 67 T C -1.972 173.042 174.700 0.525 0.000 1.119 67 T CA -0.597 61.764 62.100 0.435 0.000 1.007 67 T CB 1.474 70.506 68.868 0.273 0.000 1.225 67 T HN 1.157 nan 8.240 nan 0.000 0.515 68 F N 0.005 120.114 119.950 0.266 0.000 2.665 68 F HA 0.761 5.288 4.527 0.000 0.000 0.308 68 F C -1.843 174.067 175.800 0.183 0.000 1.112 68 F CA -1.241 56.890 58.000 0.217 0.000 0.972 68 F CB 0.683 39.903 39.000 0.367 0.000 1.295 68 F HN 0.330 nan 8.300 nan 0.000 0.440 69 V N 1.640 121.676 119.914 0.204 0.000 2.459 69 V HA 0.544 4.664 4.120 -0.000 0.000 0.295 69 V C -0.305 175.928 176.094 0.232 0.000 1.029 69 V CA -0.546 61.821 62.300 0.110 0.000 0.874 69 V CB 1.834 33.678 31.823 0.034 0.000 0.985 69 V HN 0.929 nan 8.190 nan 0.000 0.438 70 T N 5.940 120.628 114.554 0.224 0.000 2.728 70 T HA 0.398 4.748 4.350 -0.000 0.000 0.296 70 T C 0.099 174.886 174.700 0.145 0.000 0.940 70 T CA -0.385 61.870 62.100 0.258 0.000 1.013 70 T CB 0.678 69.696 68.868 0.250 0.000 0.912 70 T HN 0.571 nan 8.240 nan 0.000 0.484 71 K N 1.302 121.785 120.400 0.137 0.000 2.583 71 K HA 0.571 4.891 4.320 -0.000 0.000 0.263 71 K C 0.871 177.521 176.600 0.083 0.000 1.038 71 K CA -0.910 55.429 56.287 0.087 0.000 1.031 71 K CB 0.518 33.060 32.500 0.070 0.000 1.399 71 K HN 0.646 nan 8.250 nan 0.000 0.531 72 T N -0.023 114.568 114.554 0.061 0.000 2.899 72 T HA 0.294 4.644 4.350 -0.000 0.000 0.284 72 T C -2.361 172.374 174.700 0.058 0.000 1.004 72 T CA -1.780 60.352 62.100 0.053 0.000 1.043 72 T CB 0.974 69.865 68.868 0.037 0.000 1.013 72 T HN 0.268 nan 8.240 nan 0.000 0.518 73 P HA 0.233 nan 4.420 nan 0.000 0.269 73 P C -2.629 174.696 177.300 0.041 0.000 1.209 73 P CA -1.225 61.907 63.100 0.053 0.000 0.776 73 P CB -0.800 30.928 31.700 0.047 0.000 0.876 74 P HA -0.070 nan 4.420 nan 0.000 0.267 74 P C 0.874 178.188 177.300 0.025 0.000 1.201 74 P CA 0.399 63.517 63.100 0.030 0.000 0.775 74 P CB 0.128 31.844 31.700 0.027 0.000 0.854 75 A N 2.947 125.780 122.820 0.021 0.000 1.902 75 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 75 A C 2.136 179.729 177.584 0.015 0.000 1.181 75 A CA 2.107 54.155 52.037 0.017 0.000 0.623 75 A CB -1.685 17.324 19.000 0.015 0.000 0.818 75 A HN 0.554 nan 8.150 nan 0.000 0.443 76 A N 0.074 122.903 122.820 0.015 0.000 1.883 76 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 76 A C 2.384 179.976 177.584 0.014 0.000 1.186 76 A CA 2.615 54.659 52.037 0.013 0.000 0.624 76 A CB -1.383 17.624 19.000 0.011 0.000 0.822 76 A HN 1.180 nan 8.150 nan 0.000 0.444 77 V N -1.850 118.074 119.914 0.017 0.000 2.307 77 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 77 V C 2.311 178.415 176.094 0.017 0.000 1.045 77 V CA 1.933 64.244 62.300 0.018 0.000 1.024 77 V CB -1.114 30.724 31.823 0.023 0.000 0.651 77 V HN 0.454 nan 8.190 nan 0.000 0.449 78 L N -0.528 120.706 121.223 0.018 0.000 2.083 78 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 78 L C 2.760 179.638 176.870 0.013 0.000 1.083 78 L CA 1.689 56.539 54.840 0.017 0.000 0.752 78 L CB -0.498 41.571 42.059 0.017 0.000 0.899 78 L HN 0.335 nan 8.230 nan 0.000 0.433 79 L N -0.519 120.712 121.223 0.012 0.000 2.093 79 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 79 L C 2.613 179.489 176.870 0.009 0.000 1.085 79 L CA 1.225 56.072 54.840 0.010 0.000 0.755 79 L CB -0.365 41.699 42.059 0.009 0.000 0.904 79 L HN 0.237 nan 8.230 nan 0.000 0.435 80 K N 0.732 121.139 120.400 0.010 0.000 2.026 80 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 80 K C 2.136 178.741 176.600 0.009 0.000 1.048 80 K CA 1.824 58.117 56.287 0.009 0.000 0.929 80 K CB -0.066 32.440 32.500 0.010 0.000 0.713 80 K HN 0.367 nan 8.250 nan 0.000 0.439 81 K N 0.608 121.014 120.400 0.011 0.000 2.057 81 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 81 K C 2.169 178.774 176.600 0.009 0.000 1.050 81 K CA 1.352 57.645 56.287 0.010 0.000 0.935 81 K CB -0.290 32.218 32.500 0.012 0.000 0.715 81 K HN 0.020 nan 8.250 nan 0.000 0.439 82 A N 1.689 124.514 122.820 0.009 0.000 1.902 82 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 82 A C 2.525 180.113 177.584 0.007 0.000 1.181 82 A CA 1.826 53.868 52.037 0.008 0.000 0.623 82 A CB -0.988 18.016 19.000 0.008 0.000 0.818 82 A HN 0.499 nan 8.150 nan 0.000 0.443 83 A N -1.950 120.874 122.820 0.007 0.000 2.015 83 A HA 0.334 4.654 4.320 -0.000 0.000 0.219 83 A C 2.060 179.647 177.584 0.005 0.000 1.163 83 A CA 1.604 53.644 52.037 0.006 0.000 0.646 83 A CB -0.976 18.027 19.000 0.006 0.000 0.806 83 A HN 1.998 nan 8.150 nan 0.000 0.448 84 G N -0.861 107.943 108.800 0.006 0.000 2.136 84 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 84 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 84 G C 0.197 175.100 174.900 0.005 0.000 0.989 84 G CA 0.324 45.427 45.100 0.006 0.000 0.682 84 G HN 1.389 nan 8.290 nan 0.000 0.522 85 I N -3.569 117.004 120.570 0.006 0.000 2.707 85 I HA 0.734 4.904 4.170 -0.000 0.000 0.309 85 I C 1.127 177.248 176.117 0.006 0.000 1.001 85 I CA -1.375 59.928 61.300 0.005 0.000 1.129 85 I CB 1.314 39.317 38.000 0.005 0.000 1.308 85 I HN -0.110 nan 8.210 nan 0.000 0.466 86 K N 1.850 122.253 120.400 0.005 0.000 2.137 86 K HA 0.197 4.517 4.320 -0.000 0.000 0.202 86 K C 0.292 176.895 176.600 0.006 0.000 1.052 86 K CA 0.691 56.981 56.287 0.006 0.000 0.961 86 K CB 0.129 32.632 32.500 0.005 0.000 0.741 86 K HN 0.711 nan 8.250 nan 0.000 0.452 87 S N -0.795 114.908 115.700 0.005 0.000 2.667 87 S HA 0.493 4.963 4.470 -0.000 0.000 0.292 87 S C -0.077 174.526 174.600 0.004 0.000 1.126 87 S CA -0.959 57.243 58.200 0.004 0.000 0.881 87 S CB 1.871 65.073 63.200 0.003 0.000 1.132 87 S HN 0.320 nan 8.310 nan 0.000 0.492 88 G N 0.433 109.236 108.800 0.004 0.000 0.000 88 G HA2 0.320 4.280 3.960 -0.000 0.000 0.000 88 G HA3 0.320 4.280 3.960 -0.000 0.000 0.000 88 G C 1.084 175.986 174.900 0.003 0.000 0.000 88 G CA 0.165 45.267 45.100 0.004 0.000 0.000 88 G HN 0.611 nan 8.290 nan 0.000 0.000 89 S N -1.149 114.553 115.700 0.003 0.000 2.382 89 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 89 S C 2.267 176.868 174.600 0.002 0.000 1.027 89 S CA 2.144 60.345 58.200 0.002 0.000 0.991 89 S CB -0.735 62.467 63.200 0.002 0.000 0.823 89 S HN 2.175 nan 8.310 nan 0.000 0.469 90 G N 1.234 110.035 108.800 0.001 0.000 2.417 90 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.233 90 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.233 90 G C 0.274 175.174 174.900 0.000 0.000 1.103 90 G CA 0.568 45.668 45.100 0.001 0.000 0.647 90 G HN 0.903 nan 8.290 nan 0.000 0.512 91 K N 0.170 120.570 120.400 0.001 0.000 2.992 91 K HA 0.561 4.881 4.320 -0.000 0.000 0.178 91 K C -3.197 173.404 176.600 0.001 0.000 1.122 91 K CA -1.817 54.471 56.287 0.001 0.000 0.926 91 K CB 2.241 34.742 32.500 0.000 0.000 1.121 91 K HN 0.167 nan 8.250 nan 0.000 0.610 92 P HA -0.040 nan 4.420 nan 0.000 0.264 92 P C -0.303 176.998 177.300 0.002 0.000 1.179 92 P CA 0.644 63.745 63.100 0.002 0.000 0.763 92 P CB 0.368 32.069 31.700 0.002 0.000 0.806 93 N N -0.083 118.618 118.700 0.002 0.000 2.805 93 N HA -0.301 4.439 4.740 -0.000 0.000 0.216 93 N C 0.964 176.475 175.510 0.002 0.000 0.930 93 N CA 1.835 54.886 53.050 0.002 0.000 1.376 93 N CB -1.009 37.479 38.487 0.002 0.000 0.939 93 N HN 0.463 nan 8.380 nan 0.000 0.583 94 K N -0.092 120.309 120.400 0.001 0.000 2.031 94 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 94 K C 0.062 176.663 176.600 0.001 0.000 1.049 94 K CA 1.142 57.429 56.287 0.001 0.000 0.939 94 K CB 0.030 32.531 32.500 0.001 0.000 0.717 94 K HN 0.191 nan 8.250 nan 0.000 0.438 95 D N 0.518 120.919 120.400 0.001 0.000 2.696 95 D HA 0.183 4.823 4.640 -0.000 0.000 0.251 95 D C -1.532 174.769 176.300 0.002 0.000 1.188 95 D CA -0.657 53.344 54.000 0.001 0.000 0.876 95 D CB 1.198 41.999 40.800 0.001 0.000 1.334 95 D HN -0.294 nan 8.370 nan 0.000 0.540 96 K N 2.601 123.002 120.400 0.002 0.000 2.285 96 K HA 0.256 4.576 4.320 -0.000 0.000 0.286 96 K C 0.920 177.521 176.600 0.002 0.000 1.072 96 K CA -0.424 55.864 56.287 0.002 0.000 0.913 96 K CB 1.516 34.018 32.500 0.002 0.000 1.067 96 K HN 0.169 nan 8.250 nan 0.000 0.479 97 V N 1.247 121.163 119.914 0.003 0.000 2.788 97 V HA 0.146 4.266 4.120 -0.000 0.000 0.251 97 V C 1.014 177.109 176.094 0.003 0.000 1.068 97 V CA 1.402 63.703 62.300 0.003 0.000 1.090 97 V CB -0.179 31.645 31.823 0.003 0.000 0.710 97 V HN 0.881 nan 8.190 nan 0.000 0.467 98 G N -0.128 108.674 108.800 0.003 0.000 2.606 98 G HA2 0.608 4.568 3.960 -0.000 0.000 0.300 98 G HA3 0.608 4.568 3.960 -0.000 0.000 0.300 98 G C -1.560 173.342 174.900 0.004 0.000 1.360 98 G CA -0.587 44.516 45.100 0.003 0.000 0.783 98 G HN 0.289 nan 8.290 nan 0.000 0.484 99 K N -1.395 119.007 120.400 0.004 0.000 2.512 99 K HA 0.818 5.138 4.320 -0.000 0.000 0.263 99 K C -1.614 174.988 176.600 0.004 0.000 0.966 99 K CA -0.999 55.290 56.287 0.004 0.000 0.851 99 K CB 2.519 35.021 32.500 0.003 0.000 1.395 99 K HN 0.355 nan 8.250 nan 0.000 0.440 100 I N 1.789 122.361 120.570 0.004 0.000 2.619 100 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 100 I C 0.064 176.183 176.117 0.004 0.000 1.100 100 I CA -0.570 60.732 61.300 0.005 0.000 1.043 100 I CB 1.988 39.991 38.000 0.005 0.000 1.239 100 I HN 0.985 nan 8.210 nan 0.000 0.420 101 S N 5.344 121.047 115.700 0.004 0.000 2.593 101 S HA 0.276 4.746 4.470 -0.000 0.000 0.269 101 S C 1.142 175.745 174.600 0.004 0.000 1.334 101 S CA -0.351 57.851 58.200 0.004 0.000 1.015 101 S CB 1.464 64.666 63.200 0.004 0.000 0.912 101 S HN 0.756 nan 8.310 nan 0.000 0.541 102 R N 0.953 121.456 120.500 0.004 0.000 2.152 102 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 102 R C 2.248 178.551 176.300 0.004 0.000 1.117 102 R CA 1.265 57.367 56.100 0.004 0.000 0.981 102 R CB -0.982 29.320 30.300 0.004 0.000 0.870 102 R HN 0.855 nan 8.270 nan 0.000 0.451 103 A N 0.865 123.687 122.820 0.004 0.000 1.883 103 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 103 A C 2.036 179.622 177.584 0.005 0.000 1.186 103 A CA 1.509 53.549 52.037 0.004 0.000 0.624 103 A CB -0.526 18.476 19.000 0.004 0.000 0.822 103 A HN 0.488 nan 8.150 nan 0.000 0.444 104 Q N -0.485 119.318 119.800 0.005 0.000 2.124 104 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 104 Q C 2.107 178.111 176.000 0.006 0.000 0.977 104 Q CA 1.382 57.189 55.803 0.005 0.000 0.850 104 Q CB -0.373 28.369 28.738 0.006 0.000 0.901 104 Q HN 0.703 nan 8.270 nan 0.000 0.429 105 L N 0.413 121.640 121.223 0.006 0.000 2.079 105 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 105 L C 2.634 179.508 176.870 0.007 0.000 1.081 105 L CA 1.424 56.267 54.840 0.006 0.000 0.752 105 L CB -0.505 41.557 42.059 0.006 0.000 0.896 105 L HN 0.357 nan 8.230 nan 0.000 0.433 106 Q N 0.242 120.045 119.800 0.006 0.000 2.084 106 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 106 Q C 2.057 178.061 176.000 0.006 0.000 0.978 106 Q CA 1.603 57.410 55.803 0.006 0.000 0.844 106 Q CB 0.104 28.845 28.738 0.005 0.000 0.898 106 Q HN 0.520 nan 8.270 nan 0.000 0.426 107 E N 0.249 120.453 120.200 0.006 0.000 2.038 107 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 107 E C 2.048 178.653 176.600 0.008 0.000 1.000 107 E CA 1.485 57.889 56.400 0.007 0.000 0.803 107 E CB -0.179 29.525 29.700 0.006 0.000 0.750 107 E HN 0.441 nan 8.360 nan 0.000 0.448 108 I N 1.203 121.778 120.570 0.009 0.000 2.226 108 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 108 I C 2.593 178.717 176.117 0.011 0.000 1.100 108 I CA 0.930 62.236 61.300 0.011 0.000 1.374 108 I CB -0.378 37.629 38.000 0.011 0.000 1.057 108 I HN 0.084 nan 8.210 nan 0.000 0.413 109 A N 0.333 123.159 122.820 0.010 0.000 1.940 109 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 109 A C 2.258 179.847 177.584 0.009 0.000 1.176 109 A CA 1.621 53.663 52.037 0.009 0.000 0.631 109 A CB -0.572 18.433 19.000 0.008 0.000 0.814 109 A HN 0.493 nan 8.150 nan 0.000 0.446 110 Q N -0.940 118.865 119.800 0.009 0.000 2.050 110 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 110 Q C 2.242 178.247 176.000 0.009 0.000 0.980 110 Q CA 1.964 57.772 55.803 0.008 0.000 0.840 110 Q CB -0.500 28.242 28.738 0.007 0.000 0.898 110 Q HN 0.666 nan 8.270 nan 0.000 0.424 111 T N 1.432 115.993 114.554 0.011 0.000 2.652 111 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 111 T C 1.533 176.242 174.700 0.015 0.000 1.039 111 T CA 1.391 63.499 62.100 0.013 0.000 1.153 111 T CB -0.141 68.736 68.868 0.014 0.000 0.863 111 T HN 0.197 nan 8.240 nan 0.000 0.428 112 K N 0.980 121.390 120.400 0.016 0.000 2.525 112 K HA 0.305 4.625 4.320 -0.000 0.000 0.192 112 K C 2.452 179.062 176.600 0.015 0.000 1.029 112 K CA 0.330 56.628 56.287 0.018 0.000 1.029 112 K CB -0.127 32.384 32.500 0.018 0.000 0.814 112 K HN 0.271 nan 8.250 nan 0.000 0.503 113 A N 1.963 124.791 122.820 0.013 0.000 1.940 113 A HA -0.306 4.014 4.320 -0.000 0.000 0.221 113 A C 2.396 179.987 177.584 0.011 0.000 1.190 113 A CA 2.261 54.304 52.037 0.011 0.000 0.647 113 A CB -0.778 18.228 19.000 0.009 0.000 0.821 113 A HN 0.378 nan 8.150 nan 0.000 0.457 114 A N -0.470 122.357 122.820 0.012 0.000 1.908 114 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 114 A C 1.774 179.366 177.584 0.013 0.000 1.181 114 A CA 1.974 54.018 52.037 0.012 0.000 0.627 114 A CB -0.544 18.464 19.000 0.013 0.000 0.818 114 A HN 0.516 nan 8.150 nan 0.000 0.445 115 D N -0.709 119.701 120.400 0.016 0.000 2.234 115 D HA 0.058 4.698 4.640 -0.000 0.000 0.205 115 D C 0.819 177.128 176.300 0.015 0.000 0.962 115 D CA 0.446 54.457 54.000 0.018 0.000 0.855 115 D CB -0.166 40.648 40.800 0.023 0.000 0.951 115 D HN 0.463 nan 8.370 nan 0.000 0.500 116 M N 0.376 119.985 119.600 0.014 0.000 2.242 116 M HA 0.057 4.537 4.480 -0.000 0.000 0.344 116 M C 1.623 177.929 176.300 0.010 0.000 1.140 116 M CA 0.047 55.355 55.300 0.012 0.000 1.160 116 M CB 1.331 33.938 32.600 0.011 0.000 1.491 116 M HN -0.147 nan 8.290 nan 0.000 0.459 117 T N -1.549 113.011 114.554 0.010 0.000 3.054 117 T HA 0.097 4.447 4.350 -0.000 0.000 0.259 117 T C 1.085 175.789 174.700 0.008 0.000 1.092 117 T CA 0.157 62.263 62.100 0.009 0.000 1.121 117 T CB -0.530 68.343 68.868 0.009 0.000 0.912 117 T HN 0.866 nan 8.240 nan 0.000 0.489 118 G N 0.872 109.676 108.800 0.008 0.000 2.134 118 G HA2 0.292 4.252 3.960 -0.000 0.000 0.246 118 G HA3 0.292 4.252 3.960 -0.000 0.000 0.246 118 G C 1.086 175.990 174.900 0.006 0.000 1.024 118 G CA 0.016 45.120 45.100 0.007 0.000 0.895 118 G HN 0.548 nan 8.290 nan 0.000 0.420 119 A N 2.423 125.247 122.820 0.005 0.000 1.929 119 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 119 A C 1.094 178.681 177.584 0.004 0.000 1.176 119 A CA 1.288 53.328 52.037 0.005 0.000 0.628 119 A CB 0.109 19.111 19.000 0.004 0.000 0.816 119 A HN 0.618 nan 8.150 nan 0.000 0.444 120 D N -2.320 118.082 120.400 0.004 0.000 2.493 120 D HA 0.453 5.093 4.640 -0.000 0.000 0.239 120 D C 1.068 177.371 176.300 0.005 0.000 1.049 120 D CA -0.580 53.423 54.000 0.004 0.000 1.008 120 D CB 1.291 42.093 40.800 0.004 0.000 1.398 120 D HN 0.044 nan 8.370 nan 0.000 0.513 121 I N 0.505 121.077 120.570 0.004 0.000 2.163 121 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 121 I C 1.837 177.957 176.117 0.005 0.000 1.085 121 I CA 1.370 62.673 61.300 0.005 0.000 1.347 121 I CB -0.132 37.871 38.000 0.004 0.000 1.044 121 I HN 0.304 nan 8.210 nan 0.000 0.408 122 E N 1.388 121.590 120.200 0.004 0.000 2.097 122 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 122 E C 2.279 178.882 176.600 0.005 0.000 1.000 122 E CA 1.623 58.026 56.400 0.004 0.000 0.804 122 E CB -0.535 29.167 29.700 0.004 0.000 0.740 122 E HN 0.521 nan 8.360 nan 0.000 0.454 123 A N 1.570 124.393 122.820 0.005 0.000 1.865 123 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 123 A C 2.314 179.902 177.584 0.006 0.000 1.191 123 A CA 2.473 54.513 52.037 0.005 0.000 0.623 123 A CB -0.847 18.157 19.000 0.005 0.000 0.826 123 A HN 0.446 nan 8.150 nan 0.000 0.444 124 M N -1.528 118.076 119.600 0.006 0.000 2.213 124 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 124 M C 1.839 178.144 176.300 0.007 0.000 1.062 124 M CA 2.289 57.594 55.300 0.007 0.000 1.105 124 M CB -1.429 31.175 32.600 0.008 0.000 1.385 124 M HN 0.186 nan 8.290 nan 0.000 0.417 125 T N 1.286 115.844 114.554 0.006 0.000 2.708 125 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 125 T C 1.882 176.585 174.700 0.006 0.000 1.037 125 T CA 1.895 63.999 62.100 0.006 0.000 1.146 125 T CB -0.296 68.576 68.868 0.005 0.000 0.865 125 T HN 0.519 nan 8.240 nan 0.000 0.435 126 R N 1.232 121.736 120.500 0.006 0.000 2.105 126 R HA -0.037 4.303 4.340 -0.000 0.000 0.239 126 R C 2.838 179.142 176.300 0.006 0.000 1.135 126 R CA 1.533 57.636 56.100 0.005 0.000 0.967 126 R CB -0.459 29.844 30.300 0.005 0.000 0.861 126 R HN 0.245 nan 8.270 nan 0.000 0.442 127 S N 0.791 116.495 115.700 0.007 0.000 2.368 127 S HA -0.046 4.424 4.470 -0.000 0.000 0.224 127 S C 1.969 176.574 174.600 0.008 0.000 1.029 127 S CA 0.857 59.061 58.200 0.008 0.000 0.988 127 S CB -0.081 63.124 63.200 0.008 0.000 0.838 127 S HN 0.150 nan 8.310 nan 0.000 0.462 128 I N 2.169 122.743 120.570 0.008 0.000 2.226 128 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 128 I C 2.325 178.447 176.117 0.008 0.000 1.100 128 I CA 1.350 62.655 61.300 0.009 0.000 1.374 128 I CB -1.558 36.447 38.000 0.009 0.000 1.057 128 I HN 0.389 nan 8.210 nan 0.000 0.413 129 E N 0.913 121.117 120.200 0.007 0.000 2.097 129 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 129 E C 2.313 178.917 176.600 0.006 0.000 1.000 129 E CA 1.356 57.760 56.400 0.006 0.000 0.804 129 E CB -0.473 29.230 29.700 0.005 0.000 0.740 129 E HN 0.606 nan 8.360 nan 0.000 0.454 130 G N 1.087 109.891 108.800 0.006 0.000 2.469 130 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.219 130 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.219 130 G C 1.803 176.706 174.900 0.006 0.000 1.150 130 G CA 1.816 46.919 45.100 0.006 0.000 0.763 130 G HN 0.446 nan 8.290 nan 0.000 0.561 131 T N -0.597 113.961 114.554 0.007 0.000 2.737 131 T HA 0.161 4.511 4.350 -0.000 0.000 0.265 131 T C 2.601 177.305 174.700 0.007 0.000 1.038 131 T CA 1.926 64.031 62.100 0.007 0.000 1.144 131 T CB -0.533 68.340 68.868 0.009 0.000 0.866 131 T HN 0.414 nan 8.240 nan 0.000 0.434 132 A N 2.088 124.912 122.820 0.007 0.000 1.908 132 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 132 A C 2.611 180.198 177.584 0.005 0.000 1.181 132 A CA 1.692 53.732 52.037 0.006 0.000 0.627 132 A CB -0.786 18.217 19.000 0.006 0.000 0.818 132 A HN 0.572 nan 8.150 nan 0.000 0.445 133 R N -0.264 120.239 120.500 0.005 0.000 2.120 133 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 133 R C 2.317 178.619 176.300 0.004 0.000 1.123 133 R CA 1.530 57.633 56.100 0.004 0.000 0.975 133 R CB -0.266 30.036 30.300 0.004 0.000 0.866 133 R HN 0.540 nan 8.270 nan 0.000 0.446 134 S N 0.994 116.697 115.700 0.004 0.000 2.436 134 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 134 S C 1.772 176.374 174.600 0.004 0.000 1.014 134 S CA 1.016 59.218 58.200 0.004 0.000 0.950 134 S CB 0.109 63.312 63.200 0.004 0.000 0.784 134 S HN 0.424 nan 8.310 nan 0.000 0.504 135 M N -0.256 119.346 119.600 0.004 0.000 2.428 135 M HA 0.454 4.934 4.480 -0.000 0.000 0.239 135 M C 1.014 177.317 176.300 0.004 0.000 1.121 135 M CA 0.484 55.786 55.300 0.004 0.000 1.019 135 M CB -0.003 32.600 32.600 0.005 0.000 1.485 135 M HN 0.184 nan 8.290 nan 0.000 0.484 136 G N 2.425 111.227 108.800 0.003 0.000 2.182 136 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.248 136 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.248 136 G C -0.421 174.481 174.900 0.003 0.000 1.042 136 G CA -0.015 45.087 45.100 0.003 0.000 0.775 136 G HN 0.537 nan 8.290 nan 0.000 0.501 137 L N 0.618 121.843 121.223 0.004 0.000 2.316 137 L HA 0.524 4.864 4.340 -0.000 0.000 0.280 137 L C 0.644 177.517 176.870 0.004 0.000 1.006 137 L CA -1.086 53.757 54.840 0.004 0.000 0.836 137 L CB 1.660 43.722 42.059 0.005 0.000 1.221 137 L HN -0.036 nan 8.230 nan 0.000 0.418 138 V N 3.429 123.345 119.914 0.004 0.000 3.036 138 V HA 0.369 4.489 4.120 -0.000 0.000 0.308 138 V C 0.155 176.251 176.094 0.004 0.000 1.070 138 V CA -0.646 61.656 62.300 0.003 0.000 1.056 138 V CB 2.093 33.917 31.823 0.003 0.000 1.084 138 V HN 0.535 nan 8.190 nan 0.000 0.471 139 V N 0.170 120.086 119.914 0.004 0.000 2.540 139 V HA 0.729 4.849 4.120 -0.000 0.000 0.302 139 V C -0.623 175.473 176.094 0.003 0.000 1.035 139 V CA -0.780 61.522 62.300 0.004 0.000 0.873 139 V CB 1.581 33.406 31.823 0.004 0.000 0.992 139 V HN 0.840 nan 8.190 nan 0.000 0.428 140 E N 2.961 123.163 120.200 0.003 0.000 2.200 140 E HA 0.465 4.815 4.350 -0.000 0.000 0.283 140 E C -0.714 175.888 176.600 0.003 0.000 1.015 140 E CA 0.051 56.453 56.400 0.003 0.000 0.819 140 E CB 1.482 31.183 29.700 0.003 0.000 1.081 140 E HN 0.947 nan 8.360 nan 0.000 0.397 141 D N 0.000 120.402 120.400 0.003 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.002 54.000 0.003 0.000 0.868 141 D CB 0.000 40.802 40.800 0.003 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683