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 2qov_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 0.036 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.018 19.000 0.029 0.000 0.831 2 K N -0.435 119.993 120.400 0.047 0.000 1.956 2 K HA 0.441 4.761 4.320 -0.000 0.000 0.245 2 K C -0.679 175.958 176.600 0.062 0.000 1.015 2 K CA -0.799 55.516 56.287 0.047 0.000 0.864 2 K CB 0.953 33.479 32.500 0.043 0.000 1.570 2 K HN 0.136 nan 8.250 nan 0.000 0.577 3 K N 2.426 122.864 120.400 0.063 0.000 2.307 3 K HA 0.056 4.376 4.320 -0.000 0.000 0.285 3 K C -0.495 176.168 176.600 0.104 0.000 1.073 3 K CA -0.056 56.273 56.287 0.070 0.000 0.996 3 K CB 0.203 32.741 32.500 0.064 0.000 0.994 3 K HN 0.357 nan 8.250 nan 0.000 0.452 4 V N 5.276 125.252 119.914 0.103 0.000 2.458 4 V HA -0.025 4.095 4.120 -0.000 0.000 0.287 4 V C -0.105 176.049 176.094 0.101 0.000 1.009 4 V CA 0.449 62.834 62.300 0.141 0.000 1.091 4 V CB 0.758 32.621 31.823 0.067 0.000 0.960 4 V HN 0.917 nan 8.190 nan 0.000 0.476 5 Q N 5.389 125.298 119.800 0.181 0.000 2.333 5 Q HA 0.729 5.069 4.340 -0.000 0.000 0.266 5 Q C -0.039 175.978 176.000 0.028 0.000 1.053 5 Q CA -0.541 55.337 55.803 0.124 0.000 0.890 5 Q CB 1.894 30.742 28.738 0.184 0.000 1.337 5 Q HN 0.912 nan 8.270 nan 0.000 0.474 6 A N 2.443 125.263 122.820 0.000 0.000 2.489 6 A HA 0.305 4.625 4.320 -0.000 0.000 0.289 6 A C -1.203 176.370 177.584 -0.017 0.000 1.216 6 A CA 0.251 52.244 52.037 -0.074 0.000 0.883 6 A CB -1.035 17.945 19.000 -0.033 0.000 1.110 6 A HN 0.539 nan 8.150 nan 0.000 0.523 7 Y N 0.019 120.279 120.300 -0.068 0.000 2.655 7 Y HA 0.685 5.235 4.550 -0.000 0.000 0.336 7 Y C -0.694 175.142 175.900 -0.107 0.000 1.154 7 Y CA -1.762 56.277 58.100 -0.101 0.000 1.055 7 Y CB 0.886 39.295 38.460 -0.085 0.000 1.295 7 Y HN 0.785 nan 8.280 nan 0.000 0.465 8 V N 0.193 120.217 119.914 0.182 0.000 2.680 8 V HA 0.791 4.911 4.120 -0.000 0.000 0.309 8 V C -1.021 175.127 176.094 0.090 0.000 1.052 8 V CA -1.189 61.145 62.300 0.056 0.000 0.908 8 V CB 1.431 33.190 31.823 -0.106 0.000 1.001 8 V HN 1.026 nan 8.190 nan 0.000 0.431 9 K N 4.698 125.147 120.400 0.081 0.000 2.259 9 K HA 0.936 5.256 4.320 -0.000 0.000 0.252 9 K C -1.356 175.230 176.600 -0.022 0.000 0.936 9 K CA -0.853 55.460 56.287 0.042 0.000 0.810 9 K CB 2.128 34.694 32.500 0.110 0.000 1.143 9 K HN 0.936 nan 8.250 nan 0.000 0.427 10 L N -1.752 119.445 121.223 -0.043 0.000 2.724 10 L HA 0.294 4.634 4.340 -0.000 0.000 0.258 10 L C -1.600 175.242 176.870 -0.047 0.000 0.967 10 L CA -0.928 53.880 54.840 -0.054 0.000 0.891 10 L CB 1.645 43.648 42.059 -0.093 0.000 1.456 10 L HN 0.794 nan 8.230 nan 0.000 0.416 11 Q N 1.460 121.241 119.800 -0.032 0.000 2.400 11 Q HA 0.743 5.083 4.340 -0.000 0.000 0.255 11 Q C -0.647 175.336 176.000 -0.029 0.000 1.008 11 Q CA -0.840 54.955 55.803 -0.012 0.000 0.841 11 Q CB 1.992 30.738 28.738 0.014 0.000 1.220 11 Q HN 0.779 nan 8.270 nan 0.000 0.474 12 V N -0.277 119.598 119.914 -0.065 0.000 2.769 12 V HA 0.911 5.031 4.120 -0.000 0.000 0.312 12 V C 0.461 176.598 176.094 0.071 0.000 1.058 12 V CA -0.805 61.455 62.300 -0.065 0.000 0.952 12 V CB 1.137 32.818 31.823 -0.238 0.000 1.019 12 V HN 0.921 nan 8.190 nan 0.000 0.445 13 A N 2.423 125.294 122.820 0.085 0.000 2.521 13 A HA 0.558 4.878 4.320 -0.000 0.000 0.237 13 A C 1.614 179.339 177.584 0.235 0.000 1.087 13 A CA 0.628 52.739 52.037 0.122 0.000 0.777 13 A CB -0.402 18.643 19.000 0.076 0.000 1.035 13 A HN 2.044 nan 8.150 nan 0.000 0.510 14 A N 1.276 124.184 122.820 0.147 0.000 1.830 14 A HA 0.265 4.585 4.320 -0.000 0.000 0.214 14 A C 1.631 179.240 177.584 0.042 0.000 1.218 14 A CA 1.669 53.758 52.037 0.088 0.000 0.628 14 A CB -1.234 17.779 19.000 0.021 0.000 0.860 14 A HN 1.897 nan 8.150 nan 0.000 0.454 15 G N -0.648 108.160 108.800 0.013 0.000 3.727 15 G HA2 0.514 4.474 3.960 -0.000 0.000 0.301 15 G HA3 0.514 4.474 3.960 -0.000 0.000 0.301 15 G C -0.487 174.429 174.900 0.028 0.000 1.128 15 G CA 0.067 45.163 45.100 -0.008 0.000 1.545 15 G HN 0.546 nan 8.290 nan 0.000 0.555 16 M N 1.300 120.942 119.600 0.071 0.000 2.439 16 M HA 0.522 5.002 4.480 -0.000 0.000 0.281 16 M C -1.812 174.526 176.300 0.063 0.000 1.011 16 M CA -0.253 55.078 55.300 0.053 0.000 0.869 16 M CB 1.259 33.881 32.600 0.037 0.000 1.922 16 M HN 0.748 nan 8.290 nan 0.000 0.530 17 A N 3.161 125.998 122.820 0.029 0.000 2.511 17 A HA 0.774 5.094 4.320 -0.000 0.000 0.293 17 A C -0.077 177.507 177.584 -0.001 0.000 1.098 17 A CA 0.353 52.390 52.037 0.001 0.000 0.643 17 A CB 1.298 20.274 19.000 -0.041 0.000 1.302 17 A HN 1.529 nan 8.150 nan 0.000 0.446 18 N N -2.103 116.596 118.700 -0.001 0.000 2.949 18 N HA -0.105 4.635 4.740 -0.000 0.000 0.180 18 N C -2.257 173.255 175.510 0.003 0.000 1.101 18 N CA 1.275 54.330 53.050 0.008 0.000 1.016 18 N CB -1.489 37.005 38.487 0.012 0.000 0.978 18 N HN 0.700 nan 8.380 nan 0.000 0.558 19 P HA 0.104 nan 4.420 nan 0.000 0.268 19 P C 0.638 177.933 177.300 -0.009 0.000 1.205 19 P CA 0.290 63.388 63.100 -0.004 0.000 0.771 19 P CB 1.591 33.289 31.700 -0.004 0.000 0.858 20 S N 3.729 119.424 115.700 -0.008 0.000 2.351 20 S HA -0.082 4.388 4.470 -0.000 0.000 0.220 20 S C -0.751 173.838 174.600 -0.018 0.000 1.035 20 S CA 1.790 59.982 58.200 -0.013 0.000 1.031 20 S CB -1.658 61.536 63.200 -0.010 0.000 0.928 20 S HN 0.365 nan 8.310 nan 0.000 0.433 21 P HA -0.036 nan 4.420 nan 0.000 0.213 21 P C -1.416 175.871 177.300 -0.022 0.000 1.170 21 P CA 1.869 64.958 63.100 -0.017 0.000 0.902 21 P CB -0.978 30.715 31.700 -0.012 0.000 0.789 22 P HA -0.122 nan 4.420 nan 0.000 0.211 22 P C 1.364 178.641 177.300 -0.038 0.000 1.179 22 P CA 1.431 64.516 63.100 -0.025 0.000 0.910 22 P CB -0.542 31.147 31.700 -0.020 0.000 0.785 23 V N -5.222 114.670 119.914 -0.037 0.000 6.292 23 V HA 0.671 4.791 4.120 -0.000 0.000 0.171 23 V C 1.653 177.717 176.094 -0.051 0.000 1.422 23 V CA 0.246 62.515 62.300 -0.051 0.000 1.121 23 V CB -0.977 30.825 31.823 -0.035 0.000 2.044 23 V HN 0.408 nan 8.190 nan 0.000 0.328 24 G N 0.660 109.433 108.800 -0.044 0.000 2.704 24 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.344 24 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.344 24 G C -0.639 174.228 174.900 -0.056 0.000 1.200 24 G CA 1.169 46.245 45.100 -0.040 0.000 0.962 24 G HN 0.671 nan 8.290 nan 0.000 0.552 25 P HA -0.054 nan 4.420 nan 0.000 0.217 25 P C 2.205 179.468 177.300 -0.061 0.000 1.148 25 P CA 3.120 66.193 63.100 -0.045 0.000 0.834 25 P CB -0.399 31.280 31.700 -0.034 0.000 0.783 26 A N 0.251 123.029 122.820 -0.070 0.000 1.852 26 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 26 A C 2.067 179.584 177.584 -0.112 0.000 1.215 26 A CA 2.441 54.427 52.037 -0.085 0.000 0.641 26 A CB -1.760 17.185 19.000 -0.091 0.000 0.838 26 A HN 0.330 nan 8.150 nan 0.000 0.450 27 L N -3.060 118.071 121.223 -0.154 0.000 2.529 27 L HA 0.374 4.714 4.340 -0.000 0.000 0.223 27 L C 2.080 178.851 176.870 -0.165 0.000 1.113 27 L CA 0.906 55.624 54.840 -0.203 0.000 0.861 27 L CB -0.785 41.065 42.059 -0.348 0.000 1.012 27 L HN 0.264 nan 8.230 nan 0.000 0.461 28 G N 0.236 108.964 108.800 -0.119 0.000 2.432 28 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 28 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 28 G C 1.488 176.353 174.900 -0.059 0.000 1.135 28 G CA 0.420 45.473 45.100 -0.078 0.000 0.767 28 G HN 0.376 nan 8.290 nan 0.000 0.550 29 Q N 0.184 119.947 119.800 -0.062 0.000 2.124 29 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 29 Q C 2.560 178.533 176.000 -0.046 0.000 0.977 29 Q CA 0.893 56.667 55.803 -0.048 0.000 0.850 29 Q CB -0.390 28.319 28.738 -0.049 0.000 0.901 29 Q HN 0.456 nan 8.270 nan 0.000 0.429 30 Q N -0.613 119.148 119.800 -0.064 0.000 2.364 30 Q HA -0.021 4.319 4.340 -0.000 0.000 0.207 30 Q C 0.832 176.813 176.000 -0.031 0.000 0.970 30 Q CA 1.135 56.904 55.803 -0.057 0.000 0.888 30 Q CB 0.117 28.802 28.738 -0.088 0.000 0.951 30 Q HN 0.620 nan 8.270 nan 0.000 0.469 31 G N 0.073 108.856 108.800 -0.028 0.000 2.141 31 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.195 31 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.195 31 G C 0.066 174.985 174.900 0.032 0.000 1.012 31 G CA 0.111 45.215 45.100 0.006 0.000 0.696 31 G HN 0.168 nan 8.290 nan 0.000 0.508 32 V N 0.832 120.732 119.914 -0.024 0.000 2.881 32 V HA 0.267 4.387 4.120 -0.000 0.000 0.303 32 V C 0.673 176.807 176.094 0.068 0.000 1.070 32 V CA -0.594 61.685 62.300 -0.034 0.000 1.074 32 V CB 1.260 32.869 31.823 -0.357 0.000 1.012 32 V HN 0.371 nan 8.190 nan 0.000 0.482 33 N N 4.000 122.892 118.700 0.320 0.000 2.719 33 N HA 0.197 4.937 4.740 -0.000 0.000 0.243 33 N C 1.023 176.687 175.510 0.257 0.000 1.104 33 N CA -0.331 52.908 53.050 0.315 0.000 0.981 33 N CB 1.015 39.733 38.487 0.386 0.000 1.290 33 N HN 0.486 nan 8.380 nan 0.000 0.513 34 I N 1.036 121.667 120.570 0.102 0.000 2.113 34 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 34 I C 2.422 178.625 176.117 0.143 0.000 1.064 34 I CA 1.329 62.681 61.300 0.087 0.000 1.320 34 I CB -0.614 37.408 38.000 0.037 0.000 1.028 34 I HN 0.466 nan 8.210 nan 0.000 0.406 35 M N 0.768 120.441 119.600 0.121 0.000 2.082 35 M HA -0.263 4.217 4.480 -0.000 0.000 0.258 35 M C 2.218 178.603 176.300 0.141 0.000 1.069 35 M CA 1.973 57.337 55.300 0.106 0.000 1.102 35 M CB -0.810 31.840 32.600 0.083 0.000 1.336 35 M HN 0.367 nan 8.290 nan 0.000 0.404 36 E N -1.038 119.290 120.200 0.215 0.000 2.047 36 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 36 E C 1.982 178.787 176.600 0.342 0.000 0.987 36 E CA 1.284 57.834 56.400 0.250 0.000 0.799 36 E CB -0.363 29.485 29.700 0.246 0.000 0.752 36 E HN 0.459 nan 8.360 nan 0.000 0.449 37 F N 1.975 122.103 119.950 0.296 0.000 2.075 37 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 37 F C 2.633 178.438 175.800 0.008 0.000 1.113 37 F CA 1.634 59.686 58.000 0.087 0.000 1.218 37 F CB -0.967 37.859 39.000 -0.290 0.000 0.984 37 F HN 0.385 nan 8.300 nan 0.000 0.472 38 C N 0.589 119.839 119.300 -0.084 0.000 2.398 38 C HA -0.231 4.229 4.460 -0.000 0.000 0.276 38 C C 2.693 177.629 174.990 -0.090 0.000 1.222 38 C CA 1.587 60.517 59.018 -0.147 0.000 1.746 38 C CB -1.767 25.963 27.740 -0.017 0.000 2.039 38 C HN 0.613 nan 8.230 nan 0.000 0.470 39 K N 1.473 121.866 120.400 -0.012 0.000 2.167 39 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 39 K C 2.320 178.935 176.600 0.025 0.000 1.052 39 K CA 1.184 57.478 56.287 0.012 0.000 0.956 39 K CB -0.337 32.186 32.500 0.039 0.000 0.735 39 K HN 0.563 nan 8.250 nan 0.000 0.451 40 A N 0.743 123.599 122.820 0.061 0.000 1.897 40 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 40 A C 1.911 179.616 177.584 0.201 0.000 1.181 40 A CA 0.954 53.100 52.037 0.181 0.000 0.620 40 A CB -0.684 18.529 19.000 0.356 0.000 0.821 40 A HN 0.460 nan 8.150 nan 0.000 0.443 41 F N 1.821 121.607 119.950 -0.274 0.000 2.014 41 F HA -0.195 4.332 4.527 -0.000 0.000 0.295 41 F C 2.046 177.787 175.800 -0.098 0.000 1.145 41 F CA 2.130 59.953 58.000 -0.295 0.000 1.178 41 F CB -0.510 37.897 39.000 -0.989 0.000 0.972 41 F HN 0.218 nan 8.300 nan 0.000 0.476 42 N N 1.078 119.647 118.700 -0.217 0.000 2.247 42 N HA -0.237 4.503 4.740 -0.000 0.000 0.189 42 N C 1.939 177.331 175.510 -0.196 0.000 1.009 42 N CA 1.324 54.229 53.050 -0.241 0.000 0.872 42 N CB -0.848 37.598 38.487 -0.068 0.000 0.980 42 N HN 0.477 nan 8.380 nan 0.000 0.436 43 A N 1.435 124.190 122.820 -0.110 0.000 1.849 43 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 43 A C 2.210 179.741 177.584 -0.089 0.000 1.202 43 A CA 1.907 53.908 52.037 -0.061 0.000 0.629 43 A CB -0.562 18.439 19.000 0.003 0.000 0.834 43 A HN 0.318 nan 8.150 nan 0.000 0.447 44 K N -1.412 118.927 120.400 -0.101 0.000 2.305 44 K HA -0.033 4.287 4.320 -0.000 0.000 0.199 44 K C 1.799 178.290 176.600 -0.183 0.000 1.047 44 K CA 1.222 57.443 56.287 -0.110 0.000 0.976 44 K CB -0.135 32.320 32.500 -0.074 0.000 0.765 44 K HN 0.470 nan 8.250 nan 0.000 0.474 45 T N 1.725 116.074 114.554 -0.342 0.000 2.788 45 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 45 T C 1.041 175.608 174.700 -0.221 0.000 1.044 45 T CA 1.425 63.278 62.100 -0.411 0.000 1.139 45 T CB -0.222 68.149 68.868 -0.828 0.000 0.867 45 T HN 0.307 nan 8.240 nan 0.000 0.454 46 D N 0.879 121.174 120.400 -0.176 0.000 2.123 46 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 46 D C 2.374 178.627 176.300 -0.078 0.000 0.992 46 D CA 1.148 55.086 54.000 -0.104 0.000 0.833 46 D CB -0.348 40.404 40.800 -0.080 0.000 0.954 46 D HN 0.328 nan 8.370 nan 0.000 0.455 47 S N 0.093 115.746 115.700 -0.078 0.000 2.355 47 S HA -0.093 4.377 4.470 -0.000 0.000 0.222 47 S C 2.222 176.790 174.600 -0.053 0.000 1.031 47 S CA 0.518 58.684 58.200 -0.056 0.000 0.993 47 S CB -0.230 62.938 63.200 -0.052 0.000 0.859 47 S HN 0.149 nan 8.310 nan 0.000 0.453 48 I N 1.376 121.905 120.570 -0.067 0.000 2.099 48 I HA -0.125 4.045 4.170 -0.000 0.000 0.239 48 I C 0.568 176.662 176.117 -0.040 0.000 1.066 48 I CA 1.404 62.673 61.300 -0.052 0.000 1.324 48 I CB -0.238 37.725 38.000 -0.061 0.000 1.037 48 I HN 0.564 nan 8.210 nan 0.000 0.401 49 E N 0.080 120.250 120.200 -0.049 0.000 2.935 49 E HA 0.306 4.656 4.350 -0.000 0.000 0.321 49 E C -1.429 175.151 176.600 -0.034 0.000 1.070 49 E CA -0.796 55.586 56.400 -0.031 0.000 0.882 49 E CB 0.838 30.530 29.700 -0.013 0.000 1.224 49 E HN 0.044 nan 8.360 nan 0.000 0.445 50 K N 0.587 120.972 120.400 -0.026 0.000 2.156 50 K HA 0.664 4.984 4.320 -0.000 0.000 0.250 50 K C 0.712 177.310 176.600 -0.003 0.000 0.955 50 K CA -0.270 56.005 56.287 -0.020 0.000 0.855 50 K CB 1.703 34.189 32.500 -0.023 0.000 1.101 50 K HN 0.896 nan 8.250 nan 0.000 0.434 51 G N 0.824 109.628 108.800 0.007 0.000 2.199 51 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 51 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 51 G C -0.470 174.442 174.900 0.021 0.000 0.982 51 G CA -0.223 44.885 45.100 0.013 0.000 0.632 51 G HN 0.310 nan 8.290 nan 0.000 0.529 52 L N 1.605 122.843 121.223 0.026 0.000 2.319 52 L HA 0.540 4.880 4.340 -0.000 0.000 0.281 52 L C -2.246 174.659 176.870 0.058 0.000 1.005 52 L CA -2.010 52.851 54.840 0.035 0.000 0.828 52 L CB 1.737 43.813 42.059 0.028 0.000 1.227 52 L HN -0.190 nan 8.230 nan 0.000 0.415 53 P HA 0.145 nan 4.420 nan 0.000 0.261 53 P C -0.665 176.694 177.300 0.099 0.000 1.203 53 P CA 0.489 63.638 63.100 0.081 0.000 0.767 53 P CB 0.222 31.954 31.700 0.054 0.000 0.785 54 I N 6.707 127.375 120.570 0.163 0.000 2.362 54 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 54 I C -2.061 174.167 176.117 0.185 0.000 0.994 54 I CA -2.830 58.580 61.300 0.183 0.000 1.158 54 I CB 2.257 40.400 38.000 0.237 0.000 1.315 54 I HN 0.123 nan 8.210 nan 0.000 0.451 55 P HA 0.114 nan 4.420 nan 0.000 0.282 55 P C -0.764 176.606 177.300 0.117 0.000 1.262 55 P CA -0.032 63.117 63.100 0.082 0.000 0.773 55 P CB 2.105 33.838 31.700 0.056 0.000 0.879 56 V N 4.894 124.864 119.914 0.092 0.000 2.769 56 V HA 0.363 4.483 4.120 -0.000 0.000 0.312 56 V C -0.689 175.441 176.094 0.061 0.000 1.061 56 V CA -0.940 61.457 62.300 0.161 0.000 0.931 56 V CB 2.528 34.530 31.823 0.298 0.000 1.010 56 V HN 0.209 nan 8.190 nan 0.000 0.433 57 V N 7.662 127.610 119.914 0.057 0.000 2.294 57 V HA 0.425 4.545 4.120 -0.000 0.000 0.272 57 V C -0.183 175.872 176.094 -0.065 0.000 1.027 57 V CA -0.414 61.840 62.300 -0.076 0.000 0.823 57 V CB 0.884 32.565 31.823 -0.235 0.000 1.030 57 V HN 0.680 nan 8.190 nan 0.000 0.457 58 I N 4.230 124.718 120.570 -0.136 0.000 2.396 58 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 58 I C 0.837 176.890 176.117 -0.107 0.000 1.056 58 I CA 0.779 61.955 61.300 -0.206 0.000 1.365 58 I CB 1.167 38.789 38.000 -0.630 0.000 1.407 58 I HN 0.482 nan 8.210 nan 0.000 0.509 59 T N 6.178 120.694 114.554 -0.063 0.000 2.801 59 T HA 0.451 4.801 4.350 -0.000 0.000 0.306 59 T C 0.019 174.544 174.700 -0.291 0.000 1.020 59 T CA -0.480 61.560 62.100 -0.101 0.000 0.948 59 T CB 0.618 69.410 68.868 -0.127 0.000 0.962 59 T HN 0.175 nan 8.240 nan 0.000 0.465 60 V N 4.377 124.170 119.914 -0.202 0.000 2.686 60 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 60 V C -0.505 175.433 176.094 -0.260 0.000 1.057 60 V CA -0.663 61.521 62.300 -0.194 0.000 1.012 60 V CB 0.499 32.293 31.823 -0.048 0.000 1.006 60 V HN 0.694 nan 8.190 nan 0.000 0.477 61 Y N 1.241 121.610 120.300 0.116 0.000 2.618 61 Y HA 0.600 5.150 4.550 -0.000 0.000 0.326 61 Y C 1.373 177.308 175.900 0.057 0.000 1.168 61 Y CA -0.433 57.712 58.100 0.076 0.000 1.269 61 Y CB 0.817 39.315 38.460 0.062 0.000 1.388 61 Y HN 0.550 nan 8.280 nan 0.000 0.528 62 A N -0.357 122.603 122.820 0.235 0.000 2.019 62 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 62 A C 1.023 178.676 177.584 0.114 0.000 1.164 62 A CA 1.700 53.814 52.037 0.128 0.000 0.644 62 A CB -0.660 18.394 19.000 0.090 0.000 0.805 62 A HN 0.771 nan 8.150 nan 0.000 0.449 63 D N 0.044 120.530 120.400 0.143 0.000 2.344 63 D HA 0.093 4.733 4.640 -0.000 0.000 0.242 63 D C 0.707 177.081 176.300 0.123 0.000 1.159 63 D CA 0.662 54.726 54.000 0.107 0.000 0.859 63 D CB -0.178 40.674 40.800 0.087 0.000 0.925 63 D HN 0.574 nan 8.370 nan 0.000 0.510 64 R N -1.029 119.550 120.500 0.131 0.000 3.973 64 R HA -0.243 4.097 4.340 -0.000 0.000 0.322 64 R C 0.277 176.681 176.300 0.173 0.000 1.238 64 R CA 1.043 57.219 56.100 0.127 0.000 0.937 64 R CB -2.992 27.363 30.300 0.092 0.000 1.340 64 R HN 0.136 nan 8.270 nan 0.000 0.552 65 S N -0.691 115.123 115.700 0.190 0.000 2.632 65 S HA 0.807 5.277 4.470 -0.000 0.000 0.267 65 S C -0.035 174.676 174.600 0.185 0.000 1.193 65 S CA -0.072 58.208 58.200 0.134 0.000 1.003 65 S CB 0.367 63.664 63.200 0.162 0.000 1.073 65 S HN 0.774 nan 8.310 nan 0.000 0.553 66 F N -1.787 118.220 119.950 0.095 0.000 2.807 66 F HA 0.667 5.194 4.527 -0.000 0.000 0.316 66 F C -0.700 175.164 175.800 0.107 0.000 1.162 66 F CA -0.781 57.159 58.000 -0.101 0.000 0.910 66 F CB 1.180 40.103 39.000 -0.128 0.000 1.314 66 F HN 0.581 nan 8.300 nan 0.000 0.454 67 T N 0.844 115.625 114.554 0.378 0.000 2.841 67 T HA 0.869 5.219 4.350 -0.000 0.000 0.296 67 T C -2.117 172.925 174.700 0.570 0.000 1.166 67 T CA -0.562 61.813 62.100 0.460 0.000 1.007 67 T CB 1.545 70.569 68.868 0.261 0.000 1.253 67 T HN 1.334 nan 8.240 nan 0.000 0.511 68 F N -0.034 120.035 119.950 0.200 0.000 2.672 68 F HA 0.724 5.251 4.527 0.000 0.000 0.311 68 F C -1.859 174.026 175.800 0.142 0.000 1.113 68 F CA -1.342 56.752 58.000 0.156 0.000 0.996 68 F CB 0.506 39.680 39.000 0.291 0.000 1.286 68 F HN 0.315 nan 8.300 nan 0.000 0.441 69 V N 1.982 121.963 119.914 0.111 0.000 2.370 69 V HA 0.486 4.606 4.120 -0.000 0.000 0.283 69 V C -0.176 175.994 176.094 0.128 0.000 1.023 69 V CA -0.499 61.816 62.300 0.026 0.000 0.857 69 V CB 1.551 33.370 31.823 -0.007 0.000 0.985 69 V HN 0.915 nan 8.190 nan 0.000 0.443 70 T N 6.383 121.009 114.554 0.121 0.000 2.723 70 T HA 0.337 4.687 4.350 -0.000 0.000 0.297 70 T C 0.239 175.000 174.700 0.102 0.000 0.925 70 T CA -0.300 61.913 62.100 0.188 0.000 1.030 70 T CB 0.375 69.354 68.868 0.185 0.000 0.905 70 T HN 0.577 nan 8.240 nan 0.000 0.502 71 K N 1.460 121.923 120.400 0.104 0.000 2.632 71 K HA 0.526 4.846 4.320 -0.000 0.000 0.267 71 K C 0.969 177.608 176.600 0.065 0.000 1.028 71 K CA -0.893 55.432 56.287 0.064 0.000 1.045 71 K CB 0.381 32.911 32.500 0.050 0.000 1.400 71 K HN 0.608 nan 8.250 nan 0.000 0.522 72 T N 0.073 114.655 114.554 0.047 0.000 2.899 72 T HA 0.284 4.634 4.350 -0.000 0.000 0.284 72 T C -2.327 172.403 174.700 0.049 0.000 1.004 72 T CA -1.788 60.337 62.100 0.042 0.000 1.043 72 T CB 0.988 69.873 68.868 0.028 0.000 1.013 72 T HN 0.270 nan 8.240 nan 0.000 0.518 73 P HA 0.250 nan 4.420 nan 0.000 0.269 73 P C -2.631 174.691 177.300 0.036 0.000 1.215 73 P CA -1.319 61.810 63.100 0.048 0.000 0.780 73 P CB -0.770 30.956 31.700 0.043 0.000 0.898 74 P HA -0.093 nan 4.420 nan 0.000 0.267 74 P C 0.805 178.118 177.300 0.022 0.000 1.195 74 P CA 0.512 63.628 63.100 0.027 0.000 0.773 74 P CB 0.090 31.805 31.700 0.025 0.000 0.837 75 A N 2.547 125.378 122.820 0.019 0.000 2.014 75 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 75 A C 2.047 179.639 177.584 0.014 0.000 1.163 75 A CA 1.768 53.814 52.037 0.015 0.000 0.652 75 A CB -1.381 17.627 19.000 0.014 0.000 0.808 75 A HN 0.549 nan 8.150 nan 0.000 0.449 76 A N 0.087 122.916 122.820 0.014 0.000 1.897 76 A HA 0.038 4.358 4.320 -0.000 0.000 0.215 76 A C 2.298 179.890 177.584 0.013 0.000 1.181 76 A CA 1.901 53.946 52.037 0.012 0.000 0.620 76 A CB -1.139 17.868 19.000 0.011 0.000 0.821 76 A HN 1.076 nan 8.150 nan 0.000 0.443 77 V N -1.844 118.080 119.914 0.016 0.000 2.427 77 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 77 V C 2.228 178.332 176.094 0.016 0.000 1.051 77 V CA 1.813 64.123 62.300 0.017 0.000 1.048 77 V CB -0.983 30.853 31.823 0.022 0.000 0.666 77 V HN 0.427 nan 8.190 nan 0.000 0.456 78 L N -0.572 120.661 121.223 0.016 0.000 2.141 78 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 78 L C 2.638 179.515 176.870 0.011 0.000 1.094 78 L CA 1.360 56.208 54.840 0.014 0.000 0.763 78 L CB -0.402 41.665 42.059 0.014 0.000 0.908 78 L HN 0.317 nan 8.230 nan 0.000 0.437 79 L N -0.653 120.577 121.223 0.011 0.000 2.179 79 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 79 L C 2.532 179.407 176.870 0.008 0.000 1.096 79 L CA 0.954 55.799 54.840 0.009 0.000 0.779 79 L CB -0.310 41.754 42.059 0.008 0.000 0.922 79 L HN 0.199 nan 8.230 nan 0.000 0.443 80 K N 0.901 121.307 120.400 0.009 0.000 2.057 80 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 80 K C 2.133 178.738 176.600 0.008 0.000 1.049 80 K CA 1.727 58.019 56.287 0.008 0.000 0.931 80 K CB -0.057 32.449 32.500 0.009 0.000 0.714 80 K HN 0.371 nan 8.250 nan 0.000 0.440 81 K N 0.585 120.990 120.400 0.009 0.000 2.062 81 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 81 K C 2.181 178.785 176.600 0.007 0.000 1.051 81 K CA 1.253 57.545 56.287 0.008 0.000 0.941 81 K CB -0.241 32.265 32.500 0.010 0.000 0.719 81 K HN 0.006 nan 8.250 nan 0.000 0.440 82 A N 1.544 124.368 122.820 0.007 0.000 1.933 82 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 82 A C 2.427 180.014 177.584 0.005 0.000 1.175 82 A CA 1.652 53.693 52.037 0.006 0.000 0.628 82 A CB -0.775 18.229 19.000 0.006 0.000 0.814 82 A HN 0.497 nan 8.150 nan 0.000 0.444 83 A N -2.120 120.704 122.820 0.005 0.000 2.123 83 A HA 0.394 4.714 4.320 -0.000 0.000 0.214 83 A C 1.941 179.528 177.584 0.004 0.000 1.152 83 A CA 1.313 53.353 52.037 0.005 0.000 0.728 83 A CB -0.788 18.215 19.000 0.005 0.000 0.814 83 A HN 1.883 nan 8.150 nan 0.000 0.464 84 G N -0.466 108.337 108.800 0.005 0.000 2.143 84 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 84 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 84 G C 0.298 175.201 174.900 0.005 0.000 0.981 84 G CA 0.422 45.524 45.100 0.005 0.000 0.665 84 G HN 1.267 nan 8.290 nan 0.000 0.528 85 I N -3.426 117.147 120.570 0.005 0.000 2.918 85 I HA 0.739 4.909 4.170 -0.000 0.000 0.316 85 I C 1.162 177.282 176.117 0.005 0.000 1.001 85 I CA -1.151 60.152 61.300 0.005 0.000 1.142 85 I CB 1.031 39.034 38.000 0.004 0.000 1.356 85 I HN -0.101 nan 8.210 nan 0.000 0.524 86 K N 1.164 121.567 120.400 0.005 0.000 2.214 86 K HA 0.255 4.575 4.320 -0.000 0.000 0.201 86 K C 0.426 177.029 176.600 0.006 0.000 1.049 86 K CA 0.404 56.694 56.287 0.005 0.000 0.978 86 K CB 0.322 32.825 32.500 0.005 0.000 0.842 86 K HN 0.682 nan 8.250 nan 0.000 0.474 87 S N -0.577 115.126 115.700 0.005 0.000 2.751 87 S HA 0.500 4.970 4.470 -0.000 0.000 0.310 87 S C 0.234 174.836 174.600 0.004 0.000 1.128 87 S CA -0.845 57.358 58.200 0.005 0.000 0.931 87 S CB 1.650 64.852 63.200 0.004 0.000 1.177 87 S HN 0.324 nan 8.310 nan 0.000 0.530 88 G N 0.509 109.311 108.800 0.004 0.000 2.468 88 G HA2 0.274 4.234 3.960 -0.000 0.000 0.264 88 G HA3 0.274 4.234 3.960 -0.000 0.000 0.264 88 G C 0.976 175.878 174.900 0.003 0.000 1.460 88 G CA 0.383 45.486 45.100 0.004 0.000 1.060 88 G HN 0.590 nan 8.290 nan 0.000 0.543 89 S N -2.165 113.537 115.700 0.003 0.000 2.475 89 S HA 0.265 4.735 4.470 -0.000 0.000 0.224 89 S C 2.011 176.612 174.600 0.002 0.000 1.042 89 S CA 1.267 59.468 58.200 0.003 0.000 0.935 89 S CB -0.469 62.732 63.200 0.003 0.000 0.801 89 S HN 2.082 nan 8.310 nan 0.000 0.509 90 G N 1.930 110.731 108.800 0.002 0.000 2.458 90 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.237 90 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.237 90 G C 0.310 175.211 174.900 0.001 0.000 1.113 90 G CA 0.611 45.712 45.100 0.001 0.000 0.655 90 G HN 0.806 nan 8.290 nan 0.000 0.513 91 K N 0.244 120.645 120.400 0.001 0.000 3.146 91 K HA 0.551 4.871 4.320 -0.000 0.000 0.168 91 K C -3.039 173.562 176.600 0.002 0.000 1.075 91 K CA -1.817 54.471 56.287 0.001 0.000 0.843 91 K CB 2.035 34.535 32.500 0.001 0.000 1.002 91 K HN 0.175 nan 8.250 nan 0.000 0.597 92 P HA -0.129 nan 4.420 nan 0.000 0.265 92 P C -0.229 177.072 177.300 0.002 0.000 1.167 92 P CA 0.850 63.951 63.100 0.002 0.000 0.760 92 P CB 0.269 31.970 31.700 0.002 0.000 0.783 93 N N -0.229 118.472 118.700 0.002 0.000 2.624 93 N HA -0.317 4.423 4.740 -0.000 0.000 0.222 93 N C 1.069 176.581 175.510 0.002 0.000 0.908 93 N CA 1.844 54.895 53.050 0.002 0.000 1.919 93 N CB -1.057 37.431 38.487 0.002 0.000 0.893 93 N HN 0.481 nan 8.380 nan 0.000 0.549 94 K N 0.483 120.884 120.400 0.002 0.000 1.985 94 K HA -0.077 4.243 4.320 -0.000 0.000 0.210 94 K C 0.324 176.924 176.600 0.001 0.000 1.047 94 K CA 1.479 57.767 56.287 0.001 0.000 0.932 94 K CB -0.109 32.391 32.500 0.001 0.000 0.716 94 K HN 0.253 nan 8.250 nan 0.000 0.439 95 D N 0.354 120.755 120.400 0.002 0.000 2.593 95 D HA 0.169 4.809 4.640 -0.000 0.000 0.251 95 D C -1.573 174.728 176.300 0.002 0.000 1.140 95 D CA -0.689 53.312 54.000 0.002 0.000 0.855 95 D CB 1.051 41.852 40.800 0.001 0.000 1.267 95 D HN -0.282 nan 8.370 nan 0.000 0.532 96 K N 2.561 122.962 120.400 0.002 0.000 2.258 96 K HA 0.281 4.601 4.320 -0.000 0.000 0.284 96 K C 0.622 177.223 176.600 0.002 0.000 1.051 96 K CA -0.465 55.824 56.287 0.002 0.000 0.923 96 K CB 1.603 34.104 32.500 0.002 0.000 1.046 96 K HN 0.248 nan 8.250 nan 0.000 0.474 97 V N 1.062 120.978 119.914 0.003 0.000 2.825 97 V HA 0.206 4.326 4.120 -0.000 0.000 0.246 97 V C 0.946 177.042 176.094 0.003 0.000 1.068 97 V CA 1.244 63.545 62.300 0.003 0.000 1.088 97 V CB 0.089 31.913 31.823 0.003 0.000 0.733 97 V HN 0.875 nan 8.190 nan 0.000 0.468 98 G N 0.042 108.843 108.800 0.003 0.000 2.645 98 G HA2 0.635 4.595 3.960 -0.000 0.000 0.292 98 G HA3 0.635 4.595 3.960 -0.000 0.000 0.292 98 G C -1.551 173.351 174.900 0.003 0.000 1.415 98 G CA -0.658 44.444 45.100 0.003 0.000 0.785 98 G HN 0.285 nan 8.290 nan 0.000 0.483 99 K N -1.309 119.093 120.400 0.003 0.000 2.512 99 K HA 0.811 5.131 4.320 -0.000 0.000 0.263 99 K C -1.629 174.973 176.600 0.003 0.000 0.966 99 K CA -0.992 55.297 56.287 0.003 0.000 0.851 99 K CB 2.582 35.084 32.500 0.003 0.000 1.395 99 K HN 0.319 nan 8.250 nan 0.000 0.440 100 I N 1.999 122.571 120.570 0.004 0.000 2.569 100 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 100 I C -0.084 176.035 176.117 0.003 0.000 1.088 100 I CA -0.541 60.761 61.300 0.004 0.000 1.047 100 I CB 1.931 39.934 38.000 0.004 0.000 1.237 100 I HN 0.963 nan 8.210 nan 0.000 0.421 101 S N 5.506 121.208 115.700 0.003 0.000 2.572 101 S HA 0.238 4.708 4.470 -0.000 0.000 0.279 101 S C 1.174 175.776 174.600 0.003 0.000 1.341 101 S CA -0.374 57.828 58.200 0.003 0.000 1.043 101 S CB 1.348 64.549 63.200 0.003 0.000 0.887 101 S HN 0.740 nan 8.310 nan 0.000 0.516 102 R N 1.500 122.002 120.500 0.003 0.000 2.200 102 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 102 R C 2.144 178.446 176.300 0.003 0.000 1.127 102 R CA 1.335 57.437 56.100 0.003 0.000 0.989 102 R CB -0.892 29.410 30.300 0.003 0.000 0.869 102 R HN 0.876 nan 8.270 nan 0.000 0.459 103 A N 0.603 123.425 122.820 0.003 0.000 1.873 103 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 103 A C 1.994 179.580 177.584 0.003 0.000 1.186 103 A CA 1.287 53.325 52.037 0.003 0.000 0.616 103 A CB -0.391 18.611 19.000 0.003 0.000 0.823 103 A HN 0.460 nan 8.150 nan 0.000 0.442 104 Q N -0.333 119.469 119.800 0.004 0.000 2.124 104 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 104 Q C 2.085 178.088 176.000 0.005 0.000 0.977 104 Q CA 1.323 57.129 55.803 0.004 0.000 0.850 104 Q CB -0.386 28.355 28.738 0.004 0.000 0.901 104 Q HN 0.680 nan 8.270 nan 0.000 0.429 105 L N 0.590 121.816 121.223 0.005 0.000 2.043 105 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 105 L C 2.700 179.573 176.870 0.005 0.000 1.075 105 L CA 1.581 56.424 54.840 0.005 0.000 0.752 105 L CB -0.555 41.507 42.059 0.005 0.000 0.891 105 L HN 0.358 nan 8.230 nan 0.000 0.432 106 Q N 0.269 120.071 119.800 0.005 0.000 2.050 106 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 106 Q C 2.054 178.057 176.000 0.005 0.000 0.980 106 Q CA 1.725 57.530 55.803 0.004 0.000 0.840 106 Q CB 0.056 28.796 28.738 0.004 0.000 0.898 106 Q HN 0.531 nan 8.270 nan 0.000 0.424 107 E N 0.415 120.618 120.200 0.004 0.000 2.049 107 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 107 E C 2.077 178.680 176.600 0.006 0.000 1.007 107 E CA 1.608 58.011 56.400 0.005 0.000 0.809 107 E CB -0.281 29.421 29.700 0.004 0.000 0.749 107 E HN 0.458 nan 8.360 nan 0.000 0.450 108 I N 1.210 121.784 120.570 0.007 0.000 2.335 108 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 108 I C 2.535 178.657 176.117 0.008 0.000 1.129 108 I CA 0.903 62.208 61.300 0.008 0.000 1.402 108 I CB -0.368 37.638 38.000 0.009 0.000 1.069 108 I HN 0.095 nan 8.210 nan 0.000 0.424 109 A N 0.291 123.116 122.820 0.007 0.000 1.969 109 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 109 A C 2.255 179.843 177.584 0.007 0.000 1.169 109 A CA 1.280 53.322 52.037 0.007 0.000 0.635 109 A CB -0.412 18.592 19.000 0.006 0.000 0.810 109 A HN 0.484 nan 8.150 nan 0.000 0.445 110 Q N -0.910 118.894 119.800 0.006 0.000 2.049 110 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 110 Q C 2.135 178.139 176.000 0.006 0.000 0.971 110 Q CA 1.801 57.608 55.803 0.005 0.000 0.833 110 Q CB -0.447 28.293 28.738 0.004 0.000 0.896 110 Q HN 0.619 nan 8.270 nan 0.000 0.434 111 T N 1.544 116.102 114.554 0.007 0.000 2.708 111 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 111 T C 1.487 176.194 174.700 0.011 0.000 1.037 111 T CA 1.294 63.400 62.100 0.008 0.000 1.146 111 T CB -0.087 68.787 68.868 0.010 0.000 0.865 111 T HN 0.201 nan 8.240 nan 0.000 0.435 112 K N 0.998 121.405 120.400 0.012 0.000 2.487 112 K HA 0.346 4.666 4.320 -0.000 0.000 0.192 112 K C 2.406 179.013 176.600 0.011 0.000 1.027 112 K CA 0.295 56.590 56.287 0.013 0.000 1.054 112 K CB -0.019 32.490 32.500 0.014 0.000 0.824 112 K HN 0.241 nan 8.250 nan 0.000 0.510 113 A N 1.857 124.682 122.820 0.009 0.000 1.997 113 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 113 A C 2.366 179.955 177.584 0.008 0.000 1.172 113 A CA 2.078 54.120 52.037 0.008 0.000 0.645 113 A CB -0.573 18.431 19.000 0.006 0.000 0.813 113 A HN 0.363 nan 8.150 nan 0.000 0.454 114 A N -0.347 122.478 122.820 0.008 0.000 1.902 114 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 114 A C 1.742 179.331 177.584 0.009 0.000 1.181 114 A CA 1.731 53.773 52.037 0.007 0.000 0.623 114 A CB -0.383 18.621 19.000 0.008 0.000 0.818 114 A HN 0.515 nan 8.150 nan 0.000 0.443 115 D N -0.838 119.569 120.400 0.012 0.000 2.333 115 D HA 0.105 4.745 4.640 -0.000 0.000 0.208 115 D C 0.652 176.959 176.300 0.013 0.000 0.984 115 D CA 0.299 54.306 54.000 0.013 0.000 0.873 115 D CB -0.041 40.769 40.800 0.017 0.000 0.935 115 D HN 0.447 nan 8.370 nan 0.000 0.521 116 M N 0.451 120.058 119.600 0.011 0.000 2.242 116 M HA 0.067 4.547 4.480 -0.000 0.000 0.344 116 M C 1.465 177.771 176.300 0.010 0.000 1.140 116 M CA 0.126 55.432 55.300 0.011 0.000 1.160 116 M CB 1.295 33.901 32.600 0.010 0.000 1.491 116 M HN -0.196 nan 8.290 nan 0.000 0.459 117 T N -2.004 112.556 114.554 0.010 0.000 3.086 117 T HA 0.168 4.518 4.350 -0.000 0.000 0.250 117 T C 0.910 175.615 174.700 0.008 0.000 1.074 117 T CA -0.169 61.936 62.100 0.009 0.000 0.988 117 T CB -0.438 68.435 68.868 0.010 0.000 0.988 117 T HN 0.836 nan 8.240 nan 0.000 0.530 118 G N 0.656 109.461 108.800 0.007 0.000 2.224 118 G HA2 0.388 4.348 3.960 -0.000 0.000 0.239 118 G HA3 0.388 4.348 3.960 -0.000 0.000 0.239 118 G C 1.071 175.975 174.900 0.006 0.000 1.240 118 G CA -0.092 45.012 45.100 0.006 0.000 0.896 118 G HN 0.469 nan 8.290 nan 0.000 0.496 119 A N 2.304 125.128 122.820 0.005 0.000 1.929 119 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 119 A C 1.051 178.637 177.584 0.004 0.000 1.176 119 A CA 1.106 53.145 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 0.610 nan 8.150 nan 0.000 0.444 120 D N -2.243 118.159 120.400 0.004 0.000 2.493 120 D HA 0.431 5.071 4.640 -0.000 0.000 0.239 120 D C 0.985 177.288 176.300 0.004 0.000 1.049 120 D CA -0.592 53.410 54.000 0.004 0.000 1.008 120 D CB 1.226 42.029 40.800 0.003 0.000 1.398 120 D HN 0.033 nan 8.370 nan 0.000 0.513 121 I N 0.434 121.006 120.570 0.004 0.000 2.286 121 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 121 I C 1.776 177.896 176.117 0.004 0.000 1.115 121 I CA 1.308 62.611 61.300 0.004 0.000 1.392 121 I CB -0.085 37.917 38.000 0.003 0.000 1.065 121 I HN 0.278 nan 8.210 nan 0.000 0.418 122 E N 1.376 121.579 120.200 0.004 0.000 2.077 122 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 122 E C 2.296 178.899 176.600 0.004 0.000 0.989 122 E CA 1.507 57.909 56.400 0.004 0.000 0.800 122 E CB -0.484 29.218 29.700 0.003 0.000 0.746 122 E HN 0.486 nan 8.360 nan 0.000 0.452 123 A N 1.718 124.540 122.820 0.004 0.000 1.851 123 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 123 A C 2.331 179.918 177.584 0.005 0.000 1.195 123 A CA 2.555 54.595 52.037 0.005 0.000 0.622 123 A CB -0.905 18.098 19.000 0.005 0.000 0.831 123 A HN 0.432 nan 8.150 nan 0.000 0.444 124 M N -1.352 118.251 119.600 0.006 0.000 2.144 124 M HA -0.139 4.341 4.480 -0.000 0.000 0.260 124 M C 1.847 178.151 176.300 0.006 0.000 1.067 124 M CA 2.410 57.714 55.300 0.006 0.000 1.095 124 M CB -1.560 31.044 32.600 0.006 0.000 1.365 124 M HN 0.216 nan 8.290 nan 0.000 0.406 125 T N 1.090 115.648 114.554 0.006 0.000 2.746 125 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 125 T C 1.891 176.594 174.700 0.005 0.000 1.039 125 T CA 1.876 63.980 62.100 0.005 0.000 1.142 125 T CB -0.289 68.582 68.868 0.005 0.000 0.866 125 T HN 0.515 nan 8.240 nan 0.000 0.444 126 R N 1.165 121.668 120.500 0.005 0.000 2.091 126 R HA -0.036 4.304 4.340 -0.000 0.000 0.238 126 R C 2.877 179.180 176.300 0.006 0.000 1.136 126 R CA 1.550 57.653 56.100 0.005 0.000 0.959 126 R CB -0.460 29.843 30.300 0.005 0.000 0.856 126 R HN 0.254 nan 8.270 nan 0.000 0.437 127 S N 0.911 116.615 115.700 0.006 0.000 2.368 127 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 127 S C 1.951 176.555 174.600 0.007 0.000 1.030 127 S CA 0.915 59.119 58.200 0.007 0.000 0.999 127 S CB -0.106 63.099 63.200 0.008 0.000 0.844 127 S HN 0.162 nan 8.310 nan 0.000 0.459 128 I N 2.127 122.701 120.570 0.007 0.000 2.361 128 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 128 I C 2.240 178.362 176.117 0.007 0.000 1.133 128 I CA 1.233 62.537 61.300 0.008 0.000 1.413 128 I CB -1.411 36.594 38.000 0.008 0.000 1.073 128 I HN 0.412 nan 8.210 nan 0.000 0.424 129 E N 0.791 120.994 120.200 0.006 0.000 2.110 129 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 129 E C 2.334 178.937 176.600 0.005 0.000 0.988 129 E CA 1.158 57.562 56.400 0.005 0.000 0.804 129 E CB -0.360 29.343 29.700 0.005 0.000 0.745 129 E HN 0.564 nan 8.360 nan 0.000 0.458 130 G N 1.208 110.012 108.800 0.006 0.000 2.432 130 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 130 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 130 G C 1.804 176.708 174.900 0.006 0.000 1.135 130 G CA 1.539 46.642 45.100 0.006 0.000 0.767 130 G HN 0.406 nan 8.290 nan 0.000 0.550 131 T N -1.042 113.516 114.554 0.007 0.000 2.857 131 T HA 0.244 4.594 4.350 -0.000 0.000 0.266 131 T C 2.569 177.273 174.700 0.007 0.000 1.048 131 T CA 1.618 63.722 62.100 0.007 0.000 1.139 131 T CB -0.315 68.558 68.868 0.009 0.000 0.874 131 T HN 0.297 nan 8.240 nan 0.000 0.455 132 A N 2.142 124.966 122.820 0.006 0.000 1.873 132 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 132 A C 2.600 180.187 177.584 0.005 0.000 1.186 132 A CA 1.298 53.338 52.037 0.006 0.000 0.616 132 A CB -0.694 18.310 19.000 0.005 0.000 0.823 132 A HN 0.523 nan 8.150 nan 0.000 0.442 133 R N -0.093 120.410 120.500 0.005 0.000 2.159 133 R HA -0.075 4.265 4.340 -0.000 0.000 0.237 133 R C 2.077 178.380 176.300 0.004 0.000 1.131 133 R CA 1.502 57.605 56.100 0.004 0.000 0.982 133 R CB -0.265 30.037 30.300 0.004 0.000 0.868 133 R HN 0.492 nan 8.270 nan 0.000 0.453 134 S N 0.722 116.425 115.700 0.004 0.000 2.496 134 S HA 0.018 4.488 4.470 -0.000 0.000 0.224 134 S C 1.611 176.214 174.600 0.004 0.000 0.996 134 S CA 0.626 58.829 58.200 0.004 0.000 0.927 134 S CB 0.258 63.461 63.200 0.005 0.000 0.774 134 S HN 0.402 nan 8.310 nan 0.000 0.524 135 M N -0.718 118.885 119.600 0.005 0.000 2.405 135 M HA 0.488 4.968 4.480 -0.000 0.000 0.292 135 M C 0.865 177.167 176.300 0.004 0.000 1.111 135 M CA 0.190 55.493 55.300 0.004 0.000 0.979 135 M CB 0.179 32.782 32.600 0.005 0.000 1.426 135 M HN 0.125 nan 8.290 nan 0.000 0.509 136 G N 2.462 111.265 108.800 0.004 0.000 2.198 136 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.257 136 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.257 136 G C -0.443 174.459 174.900 0.003 0.000 1.042 136 G CA 0.076 45.178 45.100 0.003 0.000 0.791 136 G HN 0.561 nan 8.290 nan 0.000 0.502 137 L N 0.665 121.890 121.223 0.004 0.000 2.318 137 L HA 0.474 4.814 4.340 -0.000 0.000 0.277 137 L C 0.692 177.564 176.870 0.004 0.000 1.008 137 L CA -1.107 53.735 54.840 0.004 0.000 0.846 137 L CB 1.622 43.684 42.059 0.005 0.000 1.220 137 L HN -0.033 nan 8.230 nan 0.000 0.423 138 V N 3.447 123.363 119.914 0.003 0.000 3.003 138 V HA 0.243 4.363 4.120 -0.000 0.000 0.305 138 V C 0.283 176.378 176.094 0.003 0.000 1.078 138 V CA -0.582 61.720 62.300 0.003 0.000 1.083 138 V CB 1.861 33.685 31.823 0.003 0.000 1.039 138 V HN 0.523 nan 8.190 nan 0.000 0.481 139 V N 0.803 120.719 119.914 0.003 0.000 2.495 139 V HA 0.721 4.841 4.120 -0.000 0.000 0.298 139 V C -0.526 175.569 176.094 0.003 0.000 1.031 139 V CA -0.797 61.505 62.300 0.003 0.000 0.871 139 V CB 1.622 33.447 31.823 0.003 0.000 0.988 139 V HN 0.842 nan 8.190 nan 0.000 0.432 140 E N 3.209 123.411 120.200 0.003 0.000 2.081 140 E HA 0.423 4.773 4.350 -0.000 0.000 0.276 140 E C -0.625 175.976 176.600 0.002 0.000 0.950 140 E CA -0.181 56.220 56.400 0.002 0.000 0.776 140 E CB 0.895 30.596 29.700 0.002 0.000 1.094 140 E HN 0.866 nan 8.360 nan 0.000 0.402 141 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