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 2qbe_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 0.000 177.605 177.584 0.034 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 K N -0.403 120.024 120.400 0.045 0.000 1.956 2 K HA 0.440 4.760 4.320 -0.000 0.000 0.245 2 K C -0.651 175.985 176.600 0.059 0.000 1.015 2 K CA -0.789 55.526 56.287 0.045 0.000 0.864 2 K CB 0.898 33.423 32.500 0.041 0.000 1.570 2 K HN 0.136 nan 8.250 nan 0.000 0.577 3 K N 2.449 122.885 120.400 0.061 0.000 2.294 3 K HA 0.062 4.382 4.320 -0.000 0.000 0.288 3 K C -0.528 176.133 176.600 0.102 0.000 1.072 3 K CA -0.053 56.275 56.287 0.068 0.000 0.960 3 K CB 0.254 32.791 32.500 0.062 0.000 1.043 3 K HN 0.356 nan 8.250 nan 0.000 0.455 4 V N 5.254 125.230 119.914 0.103 0.000 2.450 4 V HA -0.019 4.101 4.120 -0.000 0.000 0.281 4 V C -0.105 176.053 176.094 0.108 0.000 1.019 4 V CA 0.433 62.820 62.300 0.145 0.000 1.062 4 V CB 0.807 32.674 31.823 0.075 0.000 0.979 4 V HN 0.923 nan 8.190 nan 0.000 0.477 5 Q N 5.408 125.321 119.800 0.189 0.000 2.333 5 Q HA 0.731 5.071 4.340 -0.000 0.000 0.266 5 Q C -0.076 175.952 176.000 0.046 0.000 1.053 5 Q CA -0.553 55.328 55.803 0.130 0.000 0.890 5 Q CB 1.921 30.766 28.738 0.178 0.000 1.337 5 Q HN 0.917 nan 8.270 nan 0.000 0.474 6 A N 2.386 125.210 122.820 0.008 0.000 2.496 6 A HA 0.315 4.635 4.320 -0.000 0.000 0.278 6 A C -1.210 176.368 177.584 -0.009 0.000 1.137 6 A CA 0.298 52.295 52.037 -0.067 0.000 0.805 6 A CB -1.001 17.980 19.000 -0.032 0.000 1.077 6 A HN 0.548 nan 8.150 nan 0.000 0.513 7 Y N -0.036 120.220 120.300 -0.073 0.000 2.638 7 Y HA 0.652 5.202 4.550 -0.000 0.000 0.335 7 Y C -0.745 175.089 175.900 -0.110 0.000 1.155 7 Y CA -1.691 56.346 58.100 -0.105 0.000 1.046 7 Y CB 0.812 39.219 38.460 -0.089 0.000 1.303 7 Y HN 0.835 nan 8.280 nan 0.000 0.460 8 V N 0.324 120.338 119.914 0.168 0.000 2.680 8 V HA 0.808 4.928 4.120 -0.000 0.000 0.309 8 V C -0.988 175.162 176.094 0.094 0.000 1.052 8 V CA -1.164 61.164 62.300 0.046 0.000 0.908 8 V CB 1.456 33.212 31.823 -0.111 0.000 1.001 8 V HN 1.029 nan 8.190 nan 0.000 0.431 9 K N 4.649 125.097 120.400 0.079 0.000 2.259 9 K HA 0.929 5.249 4.320 -0.000 0.000 0.252 9 K C -1.379 175.208 176.600 -0.021 0.000 0.936 9 K CA -0.853 55.462 56.287 0.047 0.000 0.810 9 K CB 2.108 34.679 32.500 0.117 0.000 1.143 9 K HN 0.923 nan 8.250 nan 0.000 0.427 10 L N -1.678 119.519 121.223 -0.043 0.000 2.724 10 L HA 0.303 4.643 4.340 -0.000 0.000 0.258 10 L C -1.558 175.283 176.870 -0.047 0.000 0.967 10 L CA -0.929 53.878 54.840 -0.055 0.000 0.891 10 L CB 1.665 43.666 42.059 -0.096 0.000 1.456 10 L HN 0.793 nan 8.230 nan 0.000 0.416 11 Q N 1.492 121.273 119.800 -0.032 0.000 2.400 11 Q HA 0.742 5.082 4.340 -0.000 0.000 0.255 11 Q C -0.682 175.301 176.000 -0.029 0.000 1.008 11 Q CA -0.837 54.959 55.803 -0.011 0.000 0.841 11 Q CB 1.960 30.707 28.738 0.014 0.000 1.220 11 Q HN 0.775 nan 8.270 nan 0.000 0.474 12 V N -0.215 119.659 119.914 -0.066 0.000 2.769 12 V HA 0.907 5.027 4.120 -0.000 0.000 0.312 12 V C 0.465 176.602 176.094 0.072 0.000 1.058 12 V CA -0.803 61.456 62.300 -0.069 0.000 0.952 12 V CB 1.125 32.797 31.823 -0.252 0.000 1.019 12 V HN 0.923 nan 8.190 nan 0.000 0.445 13 A N 2.530 125.402 122.820 0.086 0.000 2.567 13 A HA 0.550 4.870 4.320 -0.000 0.000 0.236 13 A C 1.626 179.353 177.584 0.238 0.000 1.088 13 A CA 0.633 52.745 52.037 0.124 0.000 0.776 13 A CB -0.393 18.654 19.000 0.078 0.000 1.033 13 A HN 2.044 nan 8.150 nan 0.000 0.513 14 A N 1.339 124.249 122.820 0.149 0.000 1.830 14 A HA 0.258 4.578 4.320 -0.000 0.000 0.214 14 A C 1.624 179.235 177.584 0.044 0.000 1.218 14 A CA 1.696 53.787 52.037 0.089 0.000 0.628 14 A CB -1.225 17.788 19.000 0.022 0.000 0.860 14 A HN 1.908 nan 8.150 nan 0.000 0.454 15 G N -0.675 108.135 108.800 0.016 0.000 3.444 15 G HA2 0.518 4.478 3.960 -0.000 0.000 0.315 15 G HA3 0.518 4.478 3.960 -0.000 0.000 0.315 15 G C -0.505 174.413 174.900 0.030 0.000 1.079 15 G CA 0.072 45.169 45.100 -0.005 0.000 1.500 15 G HN 0.558 nan 8.290 nan 0.000 0.518 16 M N 1.349 120.993 119.600 0.073 0.000 2.439 16 M HA 0.519 4.999 4.480 -0.000 0.000 0.281 16 M C -1.819 174.520 176.300 0.065 0.000 1.011 16 M CA -0.246 55.087 55.300 0.054 0.000 0.869 16 M CB 1.216 33.839 32.600 0.039 0.000 1.922 16 M HN 0.803 nan 8.290 nan 0.000 0.530 17 A N 3.114 125.952 122.820 0.030 0.000 2.511 17 A HA 0.768 5.088 4.320 -0.000 0.000 0.293 17 A C -0.080 177.505 177.584 0.001 0.000 1.098 17 A CA 0.355 52.394 52.037 0.002 0.000 0.643 17 A CB 1.267 20.244 19.000 -0.038 0.000 1.302 17 A HN 1.564 nan 8.150 nan 0.000 0.446 18 N N -2.093 116.607 118.700 0.000 0.000 2.940 18 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 18 N C -2.257 173.256 175.510 0.004 0.000 1.042 18 N CA 1.291 54.347 53.050 0.010 0.000 1.014 18 N CB -1.486 37.010 38.487 0.014 0.000 0.981 18 N HN 0.702 nan 8.380 nan 0.000 0.565 19 P HA 0.105 nan 4.420 nan 0.000 0.268 19 P C 0.652 177.946 177.300 -0.009 0.000 1.204 19 P CA 0.295 63.393 63.100 -0.003 0.000 0.768 19 P CB 1.593 33.291 31.700 -0.004 0.000 0.842 20 S N 3.862 119.557 115.700 -0.009 0.000 2.351 20 S HA -0.090 4.380 4.470 -0.000 0.000 0.220 20 S C -0.747 173.842 174.600 -0.019 0.000 1.035 20 S CA 1.842 60.034 58.200 -0.013 0.000 1.031 20 S CB -1.661 61.533 63.200 -0.010 0.000 0.928 20 S HN 0.366 nan 8.310 nan 0.000 0.433 21 P HA -0.039 nan 4.420 nan 0.000 0.213 21 P C -1.415 175.871 177.300 -0.023 0.000 1.170 21 P CA 1.904 64.993 63.100 -0.018 0.000 0.902 21 P CB -0.982 30.710 31.700 -0.013 0.000 0.789 22 P HA -0.124 nan 4.420 nan 0.000 0.211 22 P C 1.366 178.643 177.300 -0.039 0.000 1.179 22 P CA 1.456 64.540 63.100 -0.026 0.000 0.910 22 P CB -0.528 31.160 31.700 -0.020 0.000 0.785 23 V N -5.288 114.603 119.914 -0.038 0.000 6.292 23 V HA 0.669 4.790 4.120 -0.000 0.000 0.171 23 V C 1.663 177.725 176.094 -0.052 0.000 1.422 23 V CA 0.251 62.520 62.300 -0.053 0.000 1.121 23 V CB -0.982 30.819 31.823 -0.037 0.000 2.044 23 V HN 0.398 nan 8.190 nan 0.000 0.328 24 G N 0.709 109.482 108.800 -0.045 0.000 2.704 24 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.344 24 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.344 24 G C -0.623 174.244 174.900 -0.057 0.000 1.200 24 G CA 1.216 46.292 45.100 -0.040 0.000 0.962 24 G HN 0.667 nan 8.290 nan 0.000 0.552 25 P HA -0.064 nan 4.420 nan 0.000 0.217 25 P C 2.212 179.474 177.300 -0.063 0.000 1.148 25 P CA 3.145 66.217 63.100 -0.046 0.000 0.834 25 P CB -0.403 31.276 31.700 -0.035 0.000 0.783 26 A N 0.247 123.024 122.820 -0.072 0.000 1.852 26 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 26 A C 2.078 179.594 177.584 -0.114 0.000 1.215 26 A CA 2.464 54.449 52.037 -0.087 0.000 0.641 26 A CB -1.775 17.169 19.000 -0.094 0.000 0.838 26 A HN 0.326 nan 8.150 nan 0.000 0.450 27 L N -2.964 118.165 121.223 -0.157 0.000 2.529 27 L HA 0.359 4.699 4.340 -0.000 0.000 0.223 27 L C 2.103 178.872 176.870 -0.167 0.000 1.113 27 L CA 0.934 55.650 54.840 -0.207 0.000 0.861 27 L CB -0.836 41.012 42.059 -0.352 0.000 1.012 27 L HN 0.272 nan 8.230 nan 0.000 0.461 28 G N 0.253 108.980 108.800 -0.121 0.000 2.432 28 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 28 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 28 G C 1.494 176.358 174.900 -0.060 0.000 1.135 28 G CA 0.443 45.495 45.100 -0.080 0.000 0.767 28 G HN 0.384 nan 8.290 nan 0.000 0.550 29 Q N 0.176 119.938 119.800 -0.063 0.000 2.124 29 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 29 Q C 2.570 178.542 176.000 -0.048 0.000 0.977 29 Q CA 0.892 56.666 55.803 -0.049 0.000 0.850 29 Q CB -0.403 28.304 28.738 -0.051 0.000 0.901 29 Q HN 0.458 nan 8.270 nan 0.000 0.429 30 Q N -0.609 119.151 119.800 -0.067 0.000 2.364 30 Q HA -0.032 4.308 4.340 -0.000 0.000 0.207 30 Q C 0.852 176.832 176.000 -0.034 0.000 0.970 30 Q CA 1.186 56.953 55.803 -0.060 0.000 0.888 30 Q CB 0.108 28.790 28.738 -0.093 0.000 0.951 30 Q HN 0.626 nan 8.270 nan 0.000 0.469 31 G N -0.001 108.781 108.800 -0.030 0.000 2.131 31 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.201 31 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.201 31 G C 0.074 174.992 174.900 0.030 0.000 1.000 31 G CA 0.106 45.210 45.100 0.005 0.000 0.680 31 G HN 0.165 nan 8.290 nan 0.000 0.514 32 V N 0.849 120.746 119.914 -0.028 0.000 2.881 32 V HA 0.263 4.383 4.120 -0.000 0.000 0.303 32 V C 0.688 176.821 176.094 0.064 0.000 1.070 32 V CA -0.549 61.725 62.300 -0.043 0.000 1.074 32 V CB 1.243 32.845 31.823 -0.368 0.000 1.012 32 V HN 0.368 nan 8.190 nan 0.000 0.482 33 N N 3.856 122.745 118.700 0.314 0.000 2.868 33 N HA 0.200 4.940 4.740 -0.000 0.000 0.252 33 N C 1.025 176.691 175.510 0.260 0.000 1.130 33 N CA -0.333 52.906 53.050 0.315 0.000 1.026 33 N CB 1.007 39.727 38.487 0.389 0.000 1.335 33 N HN 0.489 nan 8.380 nan 0.000 0.516 34 I N 1.045 121.677 120.570 0.104 0.000 2.113 34 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 34 I C 2.443 178.649 176.117 0.148 0.000 1.064 34 I CA 1.373 62.727 61.300 0.090 0.000 1.320 34 I CB -0.629 37.394 38.000 0.039 0.000 1.028 34 I HN 0.469 nan 8.210 nan 0.000 0.406 35 M N 0.768 120.442 119.600 0.124 0.000 2.082 35 M HA -0.267 4.213 4.480 -0.000 0.000 0.258 35 M C 2.232 178.618 176.300 0.144 0.000 1.069 35 M CA 2.012 57.376 55.300 0.108 0.000 1.102 35 M CB -0.836 31.815 32.600 0.085 0.000 1.336 35 M HN 0.370 nan 8.290 nan 0.000 0.404 36 E N -1.021 119.308 120.200 0.215 0.000 2.047 36 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 36 E C 1.990 178.793 176.600 0.338 0.000 0.987 36 E CA 1.388 57.936 56.400 0.247 0.000 0.799 36 E CB -0.383 29.461 29.700 0.239 0.000 0.752 36 E HN 0.467 nan 8.360 nan 0.000 0.449 37 F N 1.949 122.082 119.950 0.306 0.000 2.075 37 F HA -0.251 4.276 4.527 -0.000 0.000 0.297 37 F C 2.643 178.456 175.800 0.022 0.000 1.113 37 F CA 1.630 59.699 58.000 0.115 0.000 1.218 37 F CB -0.958 37.900 39.000 -0.237 0.000 0.984 37 F HN 0.390 nan 8.300 nan 0.000 0.472 38 C N 0.594 119.852 119.300 -0.071 0.000 2.398 38 C HA -0.230 4.230 4.460 -0.000 0.000 0.276 38 C C 2.693 177.630 174.990 -0.088 0.000 1.222 38 C CA 1.591 60.526 59.018 -0.139 0.000 1.746 38 C CB -1.760 25.973 27.740 -0.012 0.000 2.039 38 C HN 0.614 nan 8.230 nan 0.000 0.470 39 K N 1.463 121.856 120.400 -0.011 0.000 2.167 39 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 39 K C 2.331 178.944 176.600 0.022 0.000 1.052 39 K CA 1.190 57.484 56.287 0.011 0.000 0.956 39 K CB -0.348 32.175 32.500 0.038 0.000 0.735 39 K HN 0.560 nan 8.250 nan 0.000 0.451 40 A N 0.768 123.623 122.820 0.058 0.000 1.898 40 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 40 A C 1.927 179.624 177.584 0.190 0.000 1.181 40 A CA 1.022 53.165 52.037 0.177 0.000 0.620 40 A CB -0.709 18.505 19.000 0.357 0.000 0.819 40 A HN 0.466 nan 8.150 nan 0.000 0.442 41 F N 1.795 121.569 119.950 -0.294 0.000 2.031 41 F HA -0.195 4.332 4.527 -0.000 0.000 0.295 41 F C 2.039 177.772 175.800 -0.112 0.000 1.133 41 F CA 2.130 59.935 58.000 -0.325 0.000 1.188 41 F CB -0.493 37.887 39.000 -1.032 0.000 0.974 41 F HN 0.217 nan 8.300 nan 0.000 0.473 42 N N 1.056 119.629 118.700 -0.212 0.000 2.247 42 N HA -0.231 4.509 4.740 -0.000 0.000 0.189 42 N C 1.929 177.324 175.510 -0.193 0.000 1.009 42 N CA 1.291 54.202 53.050 -0.231 0.000 0.872 42 N CB -0.822 37.627 38.487 -0.064 0.000 0.980 42 N HN 0.477 nan 8.380 nan 0.000 0.436 43 A N 1.423 124.176 122.820 -0.112 0.000 1.849 43 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 43 A C 2.209 179.738 177.584 -0.091 0.000 1.202 43 A CA 1.852 53.851 52.037 -0.063 0.000 0.629 43 A CB -0.549 18.452 19.000 0.001 0.000 0.834 43 A HN 0.307 nan 8.150 nan 0.000 0.447 44 K N -1.352 118.987 120.400 -0.102 0.000 2.305 44 K HA -0.034 4.286 4.320 -0.000 0.000 0.199 44 K C 1.774 178.265 176.600 -0.182 0.000 1.047 44 K CA 1.233 57.454 56.287 -0.109 0.000 0.976 44 K CB -0.132 32.325 32.500 -0.072 0.000 0.765 44 K HN 0.472 nan 8.250 nan 0.000 0.474 45 T N 1.677 116.026 114.554 -0.342 0.000 2.833 45 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 45 T C 1.030 175.599 174.700 -0.217 0.000 1.054 45 T CA 1.373 63.230 62.100 -0.404 0.000 1.135 45 T CB -0.206 68.174 68.868 -0.813 0.000 0.869 45 T HN 0.302 nan 8.240 nan 0.000 0.466 46 D N 0.900 121.197 120.400 -0.173 0.000 2.117 46 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 46 D C 2.373 178.627 176.300 -0.076 0.000 0.987 46 D CA 1.128 55.067 54.000 -0.102 0.000 0.829 46 D CB -0.337 40.416 40.800 -0.079 0.000 0.961 46 D HN 0.328 nan 8.370 nan 0.000 0.460 47 S N 0.117 115.771 115.700 -0.076 0.000 2.355 47 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 47 S C 2.230 176.799 174.600 -0.052 0.000 1.031 47 S CA 0.520 58.687 58.200 -0.055 0.000 0.993 47 S CB -0.246 62.924 63.200 -0.051 0.000 0.859 47 S HN 0.147 nan 8.310 nan 0.000 0.453 48 I N 1.427 121.958 120.570 -0.065 0.000 2.091 48 I HA -0.134 4.036 4.170 -0.000 0.000 0.239 48 I C 0.574 176.668 176.117 -0.038 0.000 1.061 48 I CA 1.446 62.715 61.300 -0.050 0.000 1.317 48 I CB -0.247 37.718 38.000 -0.059 0.000 1.031 48 I HN 0.572 nan 8.210 nan 0.000 0.401 49 E N 0.081 120.252 120.200 -0.048 0.000 2.935 49 E HA 0.293 4.643 4.350 -0.000 0.000 0.321 49 E C -1.426 175.155 176.600 -0.033 0.000 1.070 49 E CA -0.781 55.601 56.400 -0.030 0.000 0.882 49 E CB 0.809 30.501 29.700 -0.012 0.000 1.224 49 E HN 0.046 nan 8.360 nan 0.000 0.445 50 K N 0.562 120.947 120.400 -0.025 0.000 2.156 50 K HA 0.662 4.982 4.320 -0.000 0.000 0.250 50 K C 0.729 177.328 176.600 -0.002 0.000 0.955 50 K CA -0.220 56.056 56.287 -0.019 0.000 0.855 50 K CB 1.688 34.174 32.500 -0.022 0.000 1.101 50 K HN 0.894 nan 8.250 nan 0.000 0.434 51 G N 0.812 109.617 108.800 0.008 0.000 2.225 51 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 51 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 51 G C -0.465 174.448 174.900 0.022 0.000 0.988 51 G CA -0.221 44.888 45.100 0.014 0.000 0.625 51 G HN 0.312 nan 8.290 nan 0.000 0.527 52 L N 1.634 122.873 121.223 0.027 0.000 2.319 52 L HA 0.546 4.886 4.340 -0.000 0.000 0.281 52 L C -2.253 174.653 176.870 0.059 0.000 1.005 52 L CA -2.014 52.848 54.840 0.036 0.000 0.828 52 L CB 1.738 43.815 42.059 0.029 0.000 1.227 52 L HN -0.189 nan 8.230 nan 0.000 0.415 53 P HA 0.153 nan 4.420 nan 0.000 0.261 53 P C -0.677 176.683 177.300 0.100 0.000 1.203 53 P CA 0.469 63.618 63.100 0.082 0.000 0.767 53 P CB 0.226 31.959 31.700 0.054 0.000 0.785 54 I N 6.703 127.371 120.570 0.164 0.000 2.362 54 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 54 I C -2.064 174.166 176.117 0.189 0.000 0.994 54 I CA -2.836 58.575 61.300 0.184 0.000 1.158 54 I CB 2.260 40.401 38.000 0.236 0.000 1.315 54 I HN 0.122 nan 8.210 nan 0.000 0.451 55 P HA 0.114 nan 4.420 nan 0.000 0.282 55 P C -0.770 176.604 177.300 0.122 0.000 1.262 55 P CA -0.032 63.119 63.100 0.085 0.000 0.773 55 P CB 2.126 33.861 31.700 0.059 0.000 0.879 56 V N 4.842 124.815 119.914 0.099 0.000 2.769 56 V HA 0.361 4.481 4.120 -0.000 0.000 0.312 56 V C -0.695 175.439 176.094 0.067 0.000 1.061 56 V CA -0.942 61.459 62.300 0.168 0.000 0.931 56 V CB 2.541 34.550 31.823 0.310 0.000 1.010 56 V HN 0.209 nan 8.190 nan 0.000 0.433 57 V N 7.657 127.610 119.914 0.065 0.000 2.294 57 V HA 0.422 4.542 4.120 -0.000 0.000 0.272 57 V C -0.157 175.902 176.094 -0.058 0.000 1.027 57 V CA -0.417 61.843 62.300 -0.067 0.000 0.823 57 V CB 0.857 32.545 31.823 -0.225 0.000 1.030 57 V HN 0.679 nan 8.190 nan 0.000 0.457 58 I N 4.222 124.717 120.570 -0.125 0.000 2.396 58 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 58 I C 0.844 176.901 176.117 -0.100 0.000 1.056 58 I CA 0.825 62.008 61.300 -0.195 0.000 1.365 58 I CB 1.169 38.801 38.000 -0.614 0.000 1.407 58 I HN 0.483 nan 8.210 nan 0.000 0.509 59 T N 6.162 120.681 114.554 -0.059 0.000 2.821 59 T HA 0.454 4.804 4.350 -0.000 0.000 0.307 59 T C -0.023 174.500 174.700 -0.295 0.000 1.034 59 T CA -0.483 61.554 62.100 -0.106 0.000 0.953 59 T CB 0.626 69.410 68.868 -0.138 0.000 0.968 59 T HN 0.174 nan 8.240 nan 0.000 0.462 60 V N 4.343 124.132 119.914 -0.209 0.000 2.686 60 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 60 V C -0.508 175.422 176.094 -0.275 0.000 1.057 60 V CA -0.668 61.514 62.300 -0.198 0.000 1.012 60 V CB 0.503 32.295 31.823 -0.050 0.000 1.006 60 V HN 0.697 nan 8.190 nan 0.000 0.477 61 Y N 1.253 121.624 120.300 0.119 0.000 2.618 61 Y HA 0.600 5.150 4.550 -0.000 0.000 0.326 61 Y C 1.391 177.327 175.900 0.060 0.000 1.168 61 Y CA -0.390 57.757 58.100 0.078 0.000 1.269 61 Y CB 0.795 39.294 38.460 0.064 0.000 1.388 61 Y HN 0.550 nan 8.280 nan 0.000 0.528 62 A N -0.326 122.636 122.820 0.236 0.000 2.019 62 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 62 A C 1.060 178.713 177.584 0.116 0.000 1.164 62 A CA 1.723 53.837 52.037 0.130 0.000 0.644 62 A CB -0.689 18.367 19.000 0.092 0.000 0.805 62 A HN 0.780 nan 8.150 nan 0.000 0.449 63 D N 0.045 120.532 120.400 0.145 0.000 2.346 63 D HA 0.077 4.717 4.640 -0.000 0.000 0.248 63 D C 0.715 177.091 176.300 0.128 0.000 1.173 63 D CA 0.688 54.753 54.000 0.109 0.000 0.878 63 D CB -0.201 40.651 40.800 0.088 0.000 0.919 63 D HN 0.577 nan 8.370 nan 0.000 0.513 64 R N -0.970 119.613 120.500 0.138 0.000 3.973 64 R HA -0.243 4.097 4.340 -0.000 0.000 0.322 64 R C 0.271 176.683 176.300 0.188 0.000 1.238 64 R CA 1.036 57.217 56.100 0.134 0.000 0.937 64 R CB -3.007 27.351 30.300 0.097 0.000 1.340 64 R HN 0.139 nan 8.270 nan 0.000 0.552 65 S N -0.652 115.173 115.700 0.209 0.000 2.652 65 S HA 0.794 5.264 4.470 -0.000 0.000 0.267 65 S C -0.021 174.717 174.600 0.231 0.000 1.201 65 S CA -0.070 58.228 58.200 0.164 0.000 0.996 65 S CB 0.366 63.673 63.200 0.177 0.000 1.054 65 S HN 0.760 nan 8.310 nan 0.000 0.561 66 F N -1.698 118.332 119.950 0.133 0.000 2.807 66 F HA 0.676 5.203 4.527 -0.000 0.000 0.316 66 F C -0.683 175.204 175.800 0.144 0.000 1.162 66 F CA -0.792 57.173 58.000 -0.060 0.000 0.910 66 F CB 1.207 40.142 39.000 -0.107 0.000 1.314 66 F HN 0.575 nan 8.300 nan 0.000 0.454 67 T N 0.866 115.657 114.554 0.396 0.000 2.865 67 T HA 0.868 5.218 4.350 -0.000 0.000 0.294 67 T C -2.090 172.948 174.700 0.565 0.000 1.119 67 T CA -0.569 61.804 62.100 0.455 0.000 1.007 67 T CB 1.532 70.557 68.868 0.263 0.000 1.225 67 T HN 1.298 nan 8.240 nan 0.000 0.515 68 F N -0.028 120.046 119.950 0.206 0.000 2.650 68 F HA 0.728 5.255 4.527 0.000 0.000 0.310 68 F C -1.851 174.036 175.800 0.146 0.000 1.112 68 F CA -1.328 56.769 58.000 0.162 0.000 0.986 68 F CB 0.526 39.705 39.000 0.299 0.000 1.285 68 F HN 0.315 nan 8.300 nan 0.000 0.440 69 V N 1.937 121.923 119.914 0.120 0.000 2.370 69 V HA 0.493 4.613 4.120 -0.000 0.000 0.283 69 V C -0.192 175.986 176.094 0.140 0.000 1.023 69 V CA -0.504 61.817 62.300 0.035 0.000 0.857 69 V CB 1.582 33.403 31.823 -0.004 0.000 0.985 69 V HN 0.916 nan 8.190 nan 0.000 0.443 70 T N 6.340 120.974 114.554 0.133 0.000 2.727 70 T HA 0.344 4.694 4.350 -0.000 0.000 0.298 70 T C 0.220 174.984 174.700 0.108 0.000 0.942 70 T CA -0.314 61.905 62.100 0.197 0.000 0.997 70 T CB 0.401 69.384 68.868 0.193 0.000 0.917 70 T HN 0.576 nan 8.240 nan 0.000 0.487 71 K N 1.445 121.910 120.400 0.108 0.000 2.632 71 K HA 0.532 4.852 4.320 -0.000 0.000 0.267 71 K C 0.966 177.607 176.600 0.068 0.000 1.028 71 K CA -0.896 55.432 56.287 0.067 0.000 1.045 71 K CB 0.399 32.931 32.500 0.053 0.000 1.400 71 K HN 0.612 nan 8.250 nan 0.000 0.522 72 T N 0.042 114.625 114.554 0.049 0.000 2.899 72 T HA 0.282 4.632 4.350 -0.000 0.000 0.284 72 T C -2.333 172.397 174.700 0.051 0.000 1.004 72 T CA -1.782 60.345 62.100 0.044 0.000 1.043 72 T CB 0.972 69.858 68.868 0.030 0.000 1.013 72 T HN 0.270 nan 8.240 nan 0.000 0.518 73 P HA 0.246 nan 4.420 nan 0.000 0.269 73 P C -2.619 174.703 177.300 0.037 0.000 1.209 73 P CA -1.284 61.845 63.100 0.049 0.000 0.776 73 P CB -0.765 30.961 31.700 0.044 0.000 0.876 74 P HA -0.094 nan 4.420 nan 0.000 0.269 74 P C 0.823 178.137 177.300 0.023 0.000 1.205 74 P CA 0.488 63.605 63.100 0.028 0.000 0.780 74 P CB 0.097 31.813 31.700 0.026 0.000 0.858 75 A N 2.423 125.255 122.820 0.019 0.000 2.014 75 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 75 A C 2.066 179.659 177.584 0.014 0.000 1.163 75 A CA 1.795 53.842 52.037 0.016 0.000 0.652 75 A CB -1.445 17.564 19.000 0.014 0.000 0.808 75 A HN 0.548 nan 8.150 nan 0.000 0.449 76 A N 0.116 122.944 122.820 0.014 0.000 1.898 76 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 76 A C 2.319 179.911 177.584 0.013 0.000 1.181 76 A CA 2.027 54.072 52.037 0.012 0.000 0.620 76 A CB -1.183 17.824 19.000 0.012 0.000 0.819 76 A HN 1.091 nan 8.150 nan 0.000 0.442 77 V N -1.830 118.094 119.914 0.016 0.000 2.427 77 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 77 V C 2.256 178.360 176.094 0.016 0.000 1.051 77 V CA 1.850 64.160 62.300 0.017 0.000 1.048 77 V CB -1.019 30.817 31.823 0.022 0.000 0.666 77 V HN 0.431 nan 8.190 nan 0.000 0.456 78 L N -0.548 120.685 121.223 0.017 0.000 2.141 78 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 78 L C 2.666 179.543 176.870 0.012 0.000 1.094 78 L CA 1.437 56.285 54.840 0.015 0.000 0.763 78 L CB -0.429 41.639 42.059 0.015 0.000 0.908 78 L HN 0.320 nan 8.230 nan 0.000 0.437 79 L N -0.636 120.593 121.223 0.011 0.000 2.179 79 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 79 L C 2.549 179.424 176.870 0.008 0.000 1.096 79 L CA 1.003 55.848 54.840 0.009 0.000 0.779 79 L CB -0.320 41.744 42.059 0.009 0.000 0.922 79 L HN 0.206 nan 8.230 nan 0.000 0.443 80 K N 0.867 121.272 120.400 0.009 0.000 2.025 80 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 80 K C 2.137 178.742 176.600 0.008 0.000 1.049 80 K CA 1.731 58.023 56.287 0.008 0.000 0.933 80 K CB -0.058 32.447 32.500 0.009 0.000 0.714 80 K HN 0.365 nan 8.250 nan 0.000 0.438 81 K N 0.616 121.021 120.400 0.009 0.000 2.062 81 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 81 K C 2.174 178.778 176.600 0.007 0.000 1.051 81 K CA 1.280 57.573 56.287 0.009 0.000 0.941 81 K CB -0.250 32.256 32.500 0.010 0.000 0.719 81 K HN 0.009 nan 8.250 nan 0.000 0.440 82 A N 1.555 124.380 122.820 0.007 0.000 1.933 82 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 82 A C 2.441 180.028 177.584 0.006 0.000 1.175 82 A CA 1.673 53.714 52.037 0.006 0.000 0.628 82 A CB -0.805 18.199 19.000 0.007 0.000 0.814 82 A HN 0.498 nan 8.150 nan 0.000 0.444 83 A N -2.090 120.733 122.820 0.006 0.000 2.123 83 A HA 0.388 4.708 4.320 -0.000 0.000 0.214 83 A C 1.952 179.538 177.584 0.005 0.000 1.152 83 A CA 1.336 53.376 52.037 0.005 0.000 0.728 83 A CB -0.816 18.187 19.000 0.005 0.000 0.814 83 A HN 1.897 nan 8.150 nan 0.000 0.464 84 G N -0.506 108.297 108.800 0.005 0.000 2.143 84 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.249 84 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.249 84 G C 0.283 175.186 174.900 0.005 0.000 0.981 84 G CA 0.423 45.526 45.100 0.005 0.000 0.665 84 G HN 1.283 nan 8.290 nan 0.000 0.528 85 I N -3.510 117.063 120.570 0.005 0.000 2.918 85 I HA 0.742 4.912 4.170 -0.000 0.000 0.316 85 I C 1.153 177.274 176.117 0.006 0.000 1.001 85 I CA -1.206 60.097 61.300 0.005 0.000 1.142 85 I CB 1.086 39.088 38.000 0.005 0.000 1.356 85 I HN -0.105 nan 8.210 nan 0.000 0.524 86 K N 1.218 121.621 120.400 0.005 0.000 2.214 86 K HA 0.252 4.572 4.320 -0.000 0.000 0.201 86 K C 0.392 176.995 176.600 0.006 0.000 1.049 86 K CA 0.440 56.730 56.287 0.006 0.000 0.978 86 K CB 0.305 32.808 32.500 0.005 0.000 0.842 86 K HN 0.688 nan 8.250 nan 0.000 0.474 87 S N -0.622 115.081 115.700 0.005 0.000 2.745 87 S HA 0.501 4.971 4.470 -0.000 0.000 0.306 87 S C 0.160 174.762 174.600 0.004 0.000 1.137 87 S CA -0.867 57.336 58.200 0.005 0.000 0.900 87 S CB 1.671 64.873 63.200 0.004 0.000 1.176 87 S HN 0.321 nan 8.310 nan 0.000 0.520 88 G N 0.495 109.297 108.800 0.004 0.000 2.486 88 G HA2 0.281 4.241 3.960 -0.000 0.000 0.272 88 G HA3 0.281 4.241 3.960 -0.000 0.000 0.272 88 G C 1.005 175.907 174.900 0.003 0.000 1.426 88 G CA 0.341 45.443 45.100 0.004 0.000 1.058 88 G HN 0.590 nan 8.290 nan 0.000 0.531 89 S N -2.001 113.701 115.700 0.003 0.000 2.439 89 S HA 0.228 4.698 4.470 -0.000 0.000 0.224 89 S C 2.075 176.676 174.600 0.002 0.000 1.029 89 S CA 1.385 59.587 58.200 0.003 0.000 0.946 89 S CB -0.554 62.648 63.200 0.003 0.000 0.797 89 S HN 2.103 nan 8.310 nan 0.000 0.504 90 G N 1.782 110.583 108.800 0.002 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 0.323 175.224 174.900 0.001 0.000 1.103 90 G CA 0.587 45.688 45.100 0.001 0.000 0.647 90 G HN 0.817 nan 8.290 nan 0.000 0.512 91 K N 0.244 120.644 120.400 0.001 0.000 3.146 91 K HA 0.552 4.872 4.320 -0.000 0.000 0.168 91 K C -3.032 173.569 176.600 0.002 0.000 1.075 91 K CA -1.796 54.492 56.287 0.001 0.000 0.843 91 K CB 2.018 34.519 32.500 0.001 0.000 1.002 91 K HN 0.180 nan 8.250 nan 0.000 0.597 92 P HA -0.130 nan 4.420 nan 0.000 0.265 92 P C -0.226 177.075 177.300 0.002 0.000 1.167 92 P CA 0.854 63.955 63.100 0.002 0.000 0.760 92 P CB 0.269 31.971 31.700 0.002 0.000 0.783 93 N N -0.244 118.458 118.700 0.002 0.000 2.624 93 N HA -0.320 4.420 4.740 -0.000 0.000 0.222 93 N C 1.061 176.572 175.510 0.002 0.000 0.908 93 N CA 1.865 54.917 53.050 0.002 0.000 1.919 93 N CB -1.032 37.456 38.487 0.002 0.000 0.893 93 N HN 0.485 nan 8.380 nan 0.000 0.549 94 K N 0.329 120.730 120.400 0.002 0.000 2.001 94 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 94 K C 0.298 176.899 176.600 0.001 0.000 1.048 94 K CA 1.405 57.693 56.287 0.001 0.000 0.932 94 K CB -0.091 32.410 32.500 0.001 0.000 0.715 94 K HN 0.233 nan 8.250 nan 0.000 0.437 95 D N 0.412 120.813 120.400 0.002 0.000 2.757 95 D HA 0.175 4.815 4.640 -0.000 0.000 0.249 95 D C -1.572 174.729 176.300 0.002 0.000 1.168 95 D CA -0.695 53.306 54.000 0.002 0.000 0.870 95 D CB 1.098 41.898 40.800 0.001 0.000 1.411 95 D HN -0.286 nan 8.370 nan 0.000 0.525 96 K N 2.604 123.005 120.400 0.002 0.000 2.276 96 K HA 0.278 4.598 4.320 -0.000 0.000 0.285 96 K C 0.735 177.336 176.600 0.002 0.000 1.062 96 K CA -0.459 55.829 56.287 0.002 0.000 0.918 96 K CB 1.596 34.097 32.500 0.002 0.000 1.055 96 K HN 0.223 nan 8.250 nan 0.000 0.477 97 V N 1.142 121.058 119.914 0.003 0.000 2.725 97 V HA 0.184 4.304 4.120 -0.000 0.000 0.247 97 V C 0.971 177.067 176.094 0.003 0.000 1.058 97 V CA 1.311 63.612 62.300 0.003 0.000 1.080 97 V CB 0.018 31.843 31.823 0.003 0.000 0.713 97 V HN 0.877 nan 8.190 nan 0.000 0.465 98 G N -0.026 108.776 108.800 0.003 0.000 2.645 98 G HA2 0.633 4.593 3.960 -0.000 0.000 0.292 98 G HA3 0.633 4.593 3.960 -0.000 0.000 0.292 98 G C -1.543 173.359 174.900 0.003 0.000 1.415 98 G CA -0.650 44.452 45.100 0.003 0.000 0.785 98 G HN 0.289 nan 8.290 nan 0.000 0.483 99 K N -1.331 119.071 120.400 0.003 0.000 2.512 99 K HA 0.812 5.132 4.320 -0.000 0.000 0.263 99 K C -1.633 174.969 176.600 0.004 0.000 0.966 99 K CA -0.991 55.298 56.287 0.003 0.000 0.851 99 K CB 2.571 35.072 32.500 0.003 0.000 1.395 99 K HN 0.324 nan 8.250 nan 0.000 0.440 100 I N 1.967 122.539 120.570 0.004 0.000 2.569 100 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 100 I C -0.080 176.039 176.117 0.004 0.000 1.088 100 I CA -0.544 60.758 61.300 0.004 0.000 1.047 100 I CB 1.946 39.949 38.000 0.005 0.000 1.237 100 I HN 0.965 nan 8.210 nan 0.000 0.421 101 S N 5.477 121.179 115.700 0.003 0.000 2.576 101 S HA 0.247 4.717 4.470 -0.000 0.000 0.276 101 S C 1.173 175.775 174.600 0.003 0.000 1.339 101 S CA -0.374 57.828 58.200 0.003 0.000 1.039 101 S CB 1.383 64.585 63.200 0.003 0.000 0.902 101 S HN 0.741 nan 8.310 nan 0.000 0.516 102 R N 1.477 121.979 120.500 0.003 0.000 2.200 102 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 102 R C 2.176 178.478 176.300 0.003 0.000 1.127 102 R CA 1.355 57.457 56.100 0.003 0.000 0.989 102 R CB -0.913 29.389 30.300 0.003 0.000 0.869 102 R HN 0.877 nan 8.270 nan 0.000 0.459 103 A N 0.641 123.463 122.820 0.003 0.000 1.877 103 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 103 A C 2.005 179.591 177.584 0.003 0.000 1.186 103 A CA 1.357 53.395 52.037 0.003 0.000 0.620 103 A CB -0.424 18.577 19.000 0.003 0.000 0.822 103 A HN 0.466 nan 8.150 nan 0.000 0.443 104 Q N -0.370 119.432 119.800 0.004 0.000 2.084 104 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 104 Q C 2.096 178.099 176.000 0.005 0.000 0.978 104 Q CA 1.341 57.147 55.803 0.004 0.000 0.844 104 Q CB -0.384 28.357 28.738 0.004 0.000 0.898 104 Q HN 0.684 nan 8.270 nan 0.000 0.426 105 L N 0.572 121.798 121.223 0.005 0.000 2.043 105 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 105 L C 2.691 179.564 176.870 0.005 0.000 1.075 105 L CA 1.557 56.401 54.840 0.005 0.000 0.752 105 L CB -0.542 41.520 42.059 0.005 0.000 0.891 105 L HN 0.361 nan 8.230 nan 0.000 0.432 106 Q N 0.260 120.063 119.800 0.005 0.000 2.050 106 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 106 Q C 2.058 178.061 176.000 0.005 0.000 0.980 106 Q CA 1.739 57.545 55.803 0.005 0.000 0.840 106 Q CB 0.057 28.797 28.738 0.004 0.000 0.898 106 Q HN 0.529 nan 8.270 nan 0.000 0.424 107 E N 0.412 120.615 120.200 0.005 0.000 2.033 107 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 107 E C 2.082 178.686 176.600 0.006 0.000 1.011 107 E CA 1.614 58.017 56.400 0.005 0.000 0.815 107 E CB -0.303 29.400 29.700 0.005 0.000 0.755 107 E HN 0.459 nan 8.360 nan 0.000 0.451 108 I N 1.249 121.823 120.570 0.007 0.000 2.264 108 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 108 I C 2.559 178.682 176.117 0.009 0.000 1.111 108 I CA 0.933 62.238 61.300 0.009 0.000 1.382 108 I CB -0.385 37.620 38.000 0.009 0.000 1.060 108 I HN 0.095 nan 8.210 nan 0.000 0.418 109 A N 0.333 123.157 122.820 0.008 0.000 1.969 109 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 109 A C 2.255 179.844 177.584 0.007 0.000 1.169 109 A CA 1.327 53.369 52.037 0.008 0.000 0.635 109 A CB -0.434 18.570 19.000 0.007 0.000 0.810 109 A HN 0.495 nan 8.150 nan 0.000 0.445 110 Q N -0.901 118.903 119.800 0.006 0.000 2.083 110 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 110 Q C 2.135 178.139 176.000 0.007 0.000 0.969 110 Q CA 1.785 57.591 55.803 0.006 0.000 0.838 110 Q CB -0.470 28.271 28.738 0.005 0.000 0.900 110 Q HN 0.621 nan 8.270 nan 0.000 0.436 111 T N 1.601 116.160 114.554 0.008 0.000 2.708 111 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 111 T C 1.518 176.225 174.700 0.011 0.000 1.037 111 T CA 1.299 63.405 62.100 0.009 0.000 1.146 111 T CB -0.101 68.773 68.868 0.011 0.000 0.865 111 T HN 0.199 nan 8.240 nan 0.000 0.435 112 K N 1.022 121.430 120.400 0.012 0.000 2.487 112 K HA 0.325 4.645 4.320 -0.000 0.000 0.192 112 K C 2.423 179.030 176.600 0.012 0.000 1.027 112 K CA 0.310 56.605 56.287 0.014 0.000 1.054 112 K CB -0.065 32.444 32.500 0.015 0.000 0.824 112 K HN 0.252 nan 8.250 nan 0.000 0.510 113 A N 1.894 124.720 122.820 0.010 0.000 1.958 113 A HA -0.272 4.048 4.320 -0.000 0.000 0.221 113 A C 2.379 179.968 177.584 0.008 0.000 1.178 113 A CA 2.130 54.172 52.037 0.008 0.000 0.642 113 A CB -0.623 18.381 19.000 0.006 0.000 0.816 113 A HN 0.368 nan 8.150 nan 0.000 0.453 114 A N -0.351 122.474 122.820 0.009 0.000 1.902 114 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 114 A C 1.749 179.339 177.584 0.010 0.000 1.181 114 A CA 1.790 53.832 52.037 0.008 0.000 0.623 114 A CB -0.427 18.578 19.000 0.008 0.000 0.818 114 A HN 0.529 nan 8.150 nan 0.000 0.443 115 D N -0.841 119.567 120.400 0.013 0.000 2.333 115 D HA 0.098 4.738 4.640 -0.000 0.000 0.208 115 D C 0.679 176.987 176.300 0.013 0.000 0.984 115 D CA 0.304 54.313 54.000 0.014 0.000 0.873 115 D CB -0.062 40.749 40.800 0.018 0.000 0.935 115 D HN 0.452 nan 8.370 nan 0.000 0.521 116 M N 0.466 120.073 119.600 0.012 0.000 2.242 116 M HA 0.061 4.541 4.480 -0.000 0.000 0.344 116 M C 1.524 177.830 176.300 0.010 0.000 1.140 116 M CA 0.130 55.436 55.300 0.011 0.000 1.160 116 M CB 1.286 33.892 32.600 0.010 0.000 1.491 116 M HN -0.187 nan 8.290 nan 0.000 0.459 117 T N -1.964 112.596 114.554 0.010 0.000 3.060 117 T HA 0.154 4.504 4.350 -0.000 0.000 0.249 117 T C 0.954 175.659 174.700 0.008 0.000 1.079 117 T CA -0.075 62.031 62.100 0.009 0.000 1.013 117 T CB -0.415 68.459 68.868 0.010 0.000 0.975 117 T HN 0.842 nan 8.240 nan 0.000 0.518 118 G N 0.713 109.517 108.800 0.008 0.000 2.224 118 G HA2 0.365 4.325 3.960 -0.000 0.000 0.239 118 G HA3 0.365 4.325 3.960 -0.000 0.000 0.239 118 G C 1.080 175.983 174.900 0.006 0.000 1.240 118 G CA -0.063 45.041 45.100 0.007 0.000 0.896 118 G HN 0.488 nan 8.290 nan 0.000 0.496 119 A N 2.296 125.119 122.820 0.005 0.000 1.929 119 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 119 A C 1.065 178.651 177.584 0.004 0.000 1.176 119 A CA 1.154 53.194 52.037 0.005 0.000 0.628 119 A CB 0.108 19.111 19.000 0.004 0.000 0.816 119 A HN 0.616 nan 8.150 nan 0.000 0.444 120 D N -2.254 118.148 120.400 0.004 0.000 2.533 120 D HA 0.434 5.074 4.640 -0.000 0.000 0.247 120 D C 1.005 177.308 176.300 0.004 0.000 1.056 120 D CA -0.589 53.413 54.000 0.004 0.000 1.054 120 D CB 1.231 42.033 40.800 0.003 0.000 1.400 120 D HN 0.036 nan 8.370 nan 0.000 0.533 121 I N 0.439 121.012 120.570 0.004 0.000 2.286 121 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 121 I C 1.790 177.909 176.117 0.004 0.000 1.115 121 I CA 1.315 62.617 61.300 0.004 0.000 1.392 121 I CB -0.096 37.906 38.000 0.003 0.000 1.065 121 I HN 0.281 nan 8.210 nan 0.000 0.418 122 E N 1.392 121.594 120.200 0.004 0.000 2.085 122 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 122 E C 2.295 178.897 176.600 0.004 0.000 0.994 122 E CA 1.528 57.930 56.400 0.004 0.000 0.801 122 E CB -0.494 29.209 29.700 0.003 0.000 0.743 122 E HN 0.492 nan 8.360 nan 0.000 0.453 123 A N 1.687 124.510 122.820 0.004 0.000 1.851 123 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 123 A C 2.328 179.915 177.584 0.006 0.000 1.195 123 A CA 2.533 54.573 52.037 0.005 0.000 0.622 123 A CB -0.891 18.112 19.000 0.005 0.000 0.831 123 A HN 0.434 nan 8.150 nan 0.000 0.444 124 M N -1.391 118.213 119.600 0.006 0.000 2.149 124 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 124 M C 1.842 178.146 176.300 0.007 0.000 1.064 124 M CA 2.382 57.686 55.300 0.007 0.000 1.102 124 M CB -1.526 31.078 32.600 0.007 0.000 1.369 124 M HN 0.208 nan 8.290 nan 0.000 0.408 125 T N 1.112 115.669 114.554 0.006 0.000 2.746 125 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 125 T C 1.889 176.592 174.700 0.006 0.000 1.039 125 T CA 1.853 63.956 62.100 0.006 0.000 1.142 125 T CB -0.283 68.588 68.868 0.005 0.000 0.866 125 T HN 0.515 nan 8.240 nan 0.000 0.444 126 R N 1.176 121.679 120.500 0.005 0.000 2.105 126 R HA -0.033 4.307 4.340 -0.000 0.000 0.239 126 R C 2.868 179.171 176.300 0.006 0.000 1.135 126 R CA 1.540 57.643 56.100 0.005 0.000 0.967 126 R CB -0.454 29.849 30.300 0.005 0.000 0.861 126 R HN 0.250 nan 8.270 nan 0.000 0.442 127 S N 0.889 116.593 115.700 0.006 0.000 2.368 127 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 127 S C 1.956 176.561 174.600 0.008 0.000 1.030 127 S CA 0.902 59.106 58.200 0.007 0.000 0.999 127 S CB -0.101 63.104 63.200 0.008 0.000 0.844 127 S HN 0.159 nan 8.310 nan 0.000 0.459 128 I N 2.142 122.717 120.570 0.008 0.000 2.361 128 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 128 I C 2.261 178.383 176.117 0.007 0.000 1.133 128 I CA 1.262 62.566 61.300 0.008 0.000 1.413 128 I CB -1.438 36.566 38.000 0.008 0.000 1.073 128 I HN 0.408 nan 8.210 nan 0.000 0.424 129 E N 0.807 121.011 120.200 0.006 0.000 2.110 129 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 129 E C 2.334 178.938 176.600 0.006 0.000 0.988 129 E CA 1.194 57.598 56.400 0.006 0.000 0.804 129 E CB -0.382 29.320 29.700 0.005 0.000 0.745 129 E HN 0.573 nan 8.360 nan 0.000 0.458 130 G N 1.197 110.000 108.800 0.006 0.000 2.442 130 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.219 130 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.219 130 G C 1.809 176.713 174.900 0.006 0.000 1.141 130 G CA 1.586 46.690 45.100 0.006 0.000 0.763 130 G HN 0.415 nan 8.290 nan 0.000 0.554 131 T N -0.931 113.627 114.554 0.007 0.000 2.857 131 T HA 0.229 4.579 4.350 -0.000 0.000 0.266 131 T C 2.578 177.282 174.700 0.007 0.000 1.048 131 T CA 1.663 63.767 62.100 0.007 0.000 1.139 131 T CB -0.358 68.516 68.868 0.009 0.000 0.874 131 T HN 0.317 nan 8.240 nan 0.000 0.455 132 A N 2.168 124.992 122.820 0.006 0.000 1.877 132 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 132 A C 2.604 180.191 177.584 0.005 0.000 1.186 132 A CA 1.393 53.434 52.037 0.006 0.000 0.620 132 A CB -0.711 18.292 19.000 0.005 0.000 0.822 132 A HN 0.536 nan 8.150 nan 0.000 0.443 133 R N -0.137 120.365 120.500 0.005 0.000 2.159 133 R HA -0.073 4.267 4.340 -0.000 0.000 0.237 133 R C 2.101 178.404 176.300 0.004 0.000 1.131 133 R CA 1.507 57.610 56.100 0.004 0.000 0.982 133 R CB -0.270 30.032 30.300 0.004 0.000 0.868 133 R HN 0.494 nan 8.270 nan 0.000 0.453 134 S N 0.754 116.456 115.700 0.004 0.000 2.496 134 S HA 0.015 4.485 4.470 -0.000 0.000 0.224 134 S C 1.618 176.221 174.600 0.004 0.000 0.996 134 S CA 0.650 58.852 58.200 0.004 0.000 0.927 134 S CB 0.246 63.449 63.200 0.005 0.000 0.774 134 S HN 0.403 nan 8.310 nan 0.000 0.524 135 M N -0.757 118.845 119.600 0.005 0.000 2.405 135 M HA 0.487 4.967 4.480 -0.000 0.000 0.292 135 M C 0.882 177.185 176.300 0.004 0.000 1.111 135 M CA 0.217 55.520 55.300 0.005 0.000 0.979 135 M CB 0.187 32.790 32.600 0.005 0.000 1.426 135 M HN 0.129 nan 8.290 nan 0.000 0.509 136 G N 2.453 111.255 108.800 0.004 0.000 2.198 136 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.257 136 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.257 136 G C -0.427 174.475 174.900 0.003 0.000 1.042 136 G CA 0.071 45.173 45.100 0.003 0.000 0.791 136 G HN 0.556 nan 8.290 nan 0.000 0.502 137 L N 0.698 121.924 121.223 0.004 0.000 2.295 137 L HA 0.486 4.826 4.340 -0.000 0.000 0.281 137 L C 0.702 177.574 176.870 0.004 0.000 1.018 137 L CA -1.104 53.738 54.840 0.004 0.000 0.841 137 L CB 1.617 43.679 42.059 0.005 0.000 1.218 137 L HN -0.036 nan 8.230 nan 0.000 0.424 138 V N 3.482 123.398 119.914 0.003 0.000 3.003 138 V HA 0.263 4.383 4.120 -0.000 0.000 0.305 138 V C 0.254 176.350 176.094 0.003 0.000 1.078 138 V CA -0.588 61.714 62.300 0.003 0.000 1.083 138 V CB 1.899 33.723 31.823 0.003 0.000 1.039 138 V HN 0.527 nan 8.190 nan 0.000 0.481 139 V N 0.701 120.617 119.914 0.003 0.000 2.495 139 V HA 0.716 4.836 4.120 -0.000 0.000 0.298 139 V C -0.549 175.547 176.094 0.003 0.000 1.031 139 V CA -0.803 61.499 62.300 0.003 0.000 0.871 139 V CB 1.614 33.439 31.823 0.004 0.000 0.988 139 V HN 0.840 nan 8.190 nan 0.000 0.432 140 E N 3.249 123.451 120.200 0.003 0.000 2.081 140 E HA 0.422 4.772 4.350 -0.000 0.000 0.281 140 E C -0.594 176.008 176.600 0.002 0.000 0.986 140 E CA -0.159 56.243 56.400 0.002 0.000 0.796 140 E CB 0.894 30.595 29.700 0.002 0.000 1.085 140 E HN 0.864 nan 8.360 nan 0.000 0.398 141 D N 0.000 120.401 120.400 0.002 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.001 54.000 0.002 0.000 0.868 141 D CB 0.000 40.801 40.800 0.002 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683