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 3i22_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 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.052 52.037 0.026 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 K N 0.077 120.498 120.400 0.035 0.000 1.841 2 K HA 0.549 4.869 4.320 0.000 0.000 0.259 2 K C -0.095 176.527 176.600 0.036 0.000 0.999 2 K CA -0.777 55.533 56.287 0.038 0.000 1.053 2 K CB 0.810 33.339 32.500 0.049 0.000 2.249 2 K HN 0.655 nan 8.250 nan 0.000 0.894 3 K N 0.165 120.592 120.400 0.046 0.000 2.760 3 K HA 0.573 4.893 4.320 0.000 0.000 0.285 3 K C -0.841 175.783 176.600 0.042 0.000 1.016 3 K CA -0.767 55.542 56.287 0.037 0.000 1.087 3 K CB 1.073 33.597 32.500 0.040 0.000 1.427 3 K HN 0.133 nan 8.250 nan 0.000 0.524 4 V N -0.427 119.489 119.914 0.004 0.000 3.278 4 V HA 0.075 4.195 4.120 0.000 0.000 0.288 4 V C -1.763 174.219 176.094 -0.185 0.000 1.514 4 V CA -0.443 61.802 62.300 -0.092 0.000 1.051 4 V CB 2.263 33.992 31.823 -0.158 0.000 1.163 4 V HN 0.804 nan 8.190 nan 0.000 0.458 5 Q N 2.606 122.103 119.800 -0.504 0.000 2.084 5 Q HA 0.591 4.931 4.340 0.000 0.000 0.230 5 Q C 0.323 176.056 176.000 -0.445 0.000 0.806 5 Q CA 0.313 55.920 55.803 -0.327 0.000 1.083 5 Q CB 1.441 30.178 28.738 -0.002 0.000 1.208 5 Q HN 1.674 nan 8.270 nan 0.000 0.462 6 A N 0.489 122.957 122.820 -0.587 0.000 2.800 6 A HA -0.226 4.094 4.320 0.000 0.000 0.292 6 A C -0.566 176.864 177.584 -0.256 0.000 1.474 6 A CA 0.698 52.526 52.037 -0.347 0.000 0.744 6 A CB -2.536 16.364 19.000 -0.167 0.000 1.044 6 A HN 0.505 nan 8.150 nan 0.000 0.489 7 Y N -1.847 118.450 120.300 -0.005 0.000 2.458 7 Y HA 0.757 5.308 4.550 0.000 0.000 0.322 7 Y C 0.938 176.837 175.900 -0.001 0.000 1.259 7 Y CA -1.144 56.949 58.100 -0.012 0.000 1.302 7 Y CB 0.024 38.475 38.460 -0.014 0.000 1.314 7 Y HN 0.884 nan 8.280 nan 0.000 0.509 8 V N -0.817 119.224 119.914 0.212 0.000 3.513 8 V HA 0.745 4.865 4.120 0.000 0.000 0.297 8 V C -1.060 175.119 176.094 0.141 0.000 1.058 8 V CA -1.637 60.741 62.300 0.130 0.000 1.003 8 V CB 1.451 33.317 31.823 0.071 0.000 1.236 8 V HN 0.938 nan 8.190 nan 0.000 0.436 9 K N 1.042 121.504 120.400 0.103 0.000 2.335 9 K HA 0.439 4.759 4.320 0.000 0.000 0.341 9 K C -1.463 175.183 176.600 0.075 0.000 1.578 9 K CA -0.493 55.852 56.287 0.097 0.000 1.032 9 K CB -0.257 32.309 32.500 0.110 0.000 1.422 9 K HN 0.634 nan 8.250 nan 0.000 0.478 10 L N 1.193 122.460 121.223 0.073 0.000 2.793 10 L HA 0.503 4.843 4.340 0.000 0.000 0.242 10 L C -0.359 176.541 176.870 0.049 0.000 1.315 10 L CA -0.993 53.881 54.840 0.058 0.000 1.263 10 L CB 0.871 42.965 42.059 0.059 0.000 2.076 10 L HN 0.599 nan 8.230 nan 0.000 0.575 11 Q N -0.449 119.374 119.800 0.038 0.000 2.520 11 Q HA 0.646 4.986 4.340 0.000 0.000 0.237 11 Q C -1.930 174.080 176.000 0.016 0.000 0.875 11 Q CA -0.526 55.291 55.803 0.025 0.000 1.028 11 Q CB 1.437 30.188 28.738 0.021 0.000 1.534 11 Q HN 0.253 nan 8.270 nan 0.000 0.471 12 V N 0.489 120.408 119.914 0.008 0.000 3.188 12 V HA 0.852 4.972 4.120 0.000 0.000 0.305 12 V C -0.217 175.870 176.094 -0.012 0.000 1.232 12 V CA -0.747 61.554 62.300 0.002 0.000 1.043 12 V CB 2.042 33.869 31.823 0.008 0.000 1.068 12 V HN 0.973 nan 8.190 nan 0.000 0.439 13 A N 1.005 123.817 122.820 -0.013 0.000 2.561 13 A HA 0.436 4.756 4.320 0.000 0.000 0.251 13 A C 1.406 178.969 177.584 -0.034 0.000 1.062 13 A CA 0.636 52.659 52.037 -0.022 0.000 0.761 13 A CB -0.026 18.963 19.000 -0.018 0.000 0.986 13 A HN 1.753 nan 8.150 nan 0.000 0.510 14 A N 2.564 125.355 122.820 -0.048 0.000 2.248 14 A HA 0.226 4.546 4.320 0.000 0.000 0.210 14 A C 1.750 179.292 177.584 -0.069 0.000 1.174 14 A CA 1.588 53.583 52.037 -0.071 0.000 0.750 14 A CB -0.391 18.555 19.000 -0.090 0.000 0.780 14 A HN 1.320 nan 8.150 nan 0.000 0.478 15 G N -2.367 106.404 108.800 -0.049 0.000 2.784 15 G HA2 0.252 4.212 3.960 0.000 0.000 0.208 15 G HA3 0.252 4.212 3.960 0.000 0.000 0.208 15 G C 0.611 175.492 174.900 -0.032 0.000 1.120 15 G CA -0.140 44.934 45.100 -0.043 0.000 0.774 15 G HN 0.299 nan 8.290 nan 0.000 0.528 16 M N 2.484 122.069 119.600 -0.025 0.000 2.852 16 M HA 0.584 5.064 4.480 0.000 0.000 0.321 16 M C 0.885 177.179 176.300 -0.011 0.000 1.337 16 M CA -0.752 54.540 55.300 -0.014 0.000 1.406 16 M CB 0.385 32.980 32.600 -0.009 0.000 1.152 16 M HN 0.173 nan 8.290 nan 0.000 0.508 17 A N 2.935 125.748 122.820 -0.012 0.000 1.969 17 A HA 0.031 4.351 4.320 0.000 0.000 0.205 17 A C 1.687 179.283 177.584 0.019 0.000 1.364 17 A CA 0.736 52.770 52.037 -0.005 0.000 0.756 17 A CB -0.282 18.700 19.000 -0.030 0.000 0.988 17 A HN 0.608 nan 8.150 nan 0.000 0.490 18 N N 0.991 119.700 118.700 0.014 0.000 2.049 18 N HA -0.094 4.646 4.740 0.000 0.000 0.198 18 N C -1.454 174.072 175.510 0.026 0.000 1.030 18 N CA 2.003 55.067 53.050 0.023 0.000 0.870 18 N CB -1.373 37.122 38.487 0.014 0.000 1.045 18 N HN 0.322 nan 8.380 nan 0.000 0.434 19 P HA 0.005 nan 4.420 nan 0.000 0.286 19 P C 0.631 177.945 177.300 0.023 0.000 1.278 19 P CA 0.013 63.124 63.100 0.018 0.000 0.785 19 P CB 0.156 31.864 31.700 0.013 0.000 1.269 20 S N -0.884 114.827 115.700 0.018 0.000 2.427 20 S HA 0.082 4.552 4.470 0.000 0.000 0.224 20 S C -0.922 173.690 174.600 0.020 0.000 1.047 20 S CA 0.504 58.715 58.200 0.018 0.000 0.953 20 S CB -1.851 61.357 63.200 0.012 0.000 0.824 20 S HN 0.261 nan 8.310 nan 0.000 0.502 21 P HA -0.044 nan 4.420 nan 0.000 0.216 21 P C -1.511 175.803 177.300 0.024 0.000 1.153 21 P CA 1.153 64.263 63.100 0.017 0.000 0.858 21 P CB -1.049 30.658 31.700 0.013 0.000 0.789 22 P HA -0.063 nan 4.420 nan 0.000 0.239 22 P C 1.158 178.495 177.300 0.063 0.000 1.302 22 P CA 0.653 63.777 63.100 0.039 0.000 0.676 22 P CB -0.730 30.991 31.700 0.035 0.000 1.093 23 V N -3.110 116.866 119.914 0.103 0.000 4.519 23 V HA 0.423 4.543 4.120 0.000 0.000 0.264 23 V C 1.681 177.836 176.094 0.102 0.000 0.975 23 V CA 0.474 62.874 62.300 0.166 0.000 0.704 23 V CB -1.590 30.474 31.823 0.400 0.000 1.119 23 V HN 0.888 nan 8.190 nan 0.000 0.345 24 G N -0.151 108.700 108.800 0.085 0.000 2.677 24 G HA2 -0.274 3.686 3.960 0.000 0.000 0.321 24 G HA3 -0.274 3.686 3.960 0.000 0.000 0.321 24 G C -0.937 173.946 174.900 -0.029 0.000 1.181 24 G CA 0.549 45.650 45.100 0.002 0.000 0.965 24 G HN 0.803 nan 8.290 nan 0.000 0.548 25 P HA 0.220 nan 4.420 nan 0.000 0.234 25 P C 1.379 178.672 177.300 -0.011 0.000 1.162 25 P CA 2.217 65.309 63.100 -0.014 0.000 0.759 25 P CB -0.232 31.466 31.700 -0.003 0.000 0.813 26 A N 0.110 122.927 122.820 -0.005 0.000 1.941 26 A HA 0.057 4.377 4.320 0.000 0.000 0.214 26 A C 1.397 178.972 177.584 -0.014 0.000 1.368 26 A CA 0.723 52.761 52.037 0.001 0.000 0.651 26 A CB -1.093 17.920 19.000 0.022 0.000 1.064 26 A HN 0.194 nan 8.150 nan 0.000 0.492 27 L N -0.793 120.415 121.223 -0.025 0.000 2.653 27 L HA 0.470 4.810 4.340 0.000 0.000 0.232 27 L C 1.303 178.101 176.870 -0.121 0.000 1.169 27 L CA 0.188 54.994 54.840 -0.057 0.000 0.951 27 L CB -1.318 40.715 42.059 -0.043 0.000 1.181 27 L HN 0.198 nan 8.230 nan 0.000 0.460 28 G N -1.108 107.627 108.800 -0.108 0.000 2.961 28 G HA2 -0.060 3.900 3.960 0.000 0.000 0.150 28 G HA3 -0.060 3.900 3.960 0.000 0.000 0.150 28 G C 0.094 174.936 174.900 -0.097 0.000 1.864 28 G CA -0.411 44.612 45.100 -0.128 0.000 0.992 28 G HN 0.338 nan 8.290 nan 0.000 0.458 29 Q N 0.784 120.543 119.800 -0.068 0.000 2.290 29 Q HA -0.243 4.097 4.340 0.000 0.000 0.356 29 Q C 0.994 176.966 176.000 -0.046 0.000 1.183 29 Q CA 1.693 57.468 55.803 -0.048 0.000 1.184 29 Q CB -0.537 28.181 28.738 -0.033 0.000 1.368 29 Q HN 0.860 nan 8.270 nan 0.000 0.295 30 Q N -1.580 118.188 119.800 -0.054 0.000 1.920 30 Q HA 0.130 4.470 4.340 0.000 0.000 0.150 30 Q C 0.395 176.372 176.000 -0.037 0.000 0.666 30 Q CA 0.416 56.195 55.803 -0.041 0.000 0.856 30 Q CB 0.032 28.745 28.738 -0.040 0.000 1.103 30 Q HN 0.286 nan 8.270 nan 0.000 0.309 31 G N 0.419 109.176 108.800 -0.072 0.000 4.180 31 G HA2 0.479 4.439 3.960 0.000 0.000 0.234 31 G HA3 0.479 4.439 3.960 0.000 0.000 0.234 31 G C -1.361 173.407 174.900 -0.220 0.000 3.778 31 G CA 0.207 45.278 45.100 -0.048 0.000 0.598 31 G HN 0.352 nan 8.290 nan 0.000 0.220 32 V N 1.175 120.888 119.914 -0.335 0.000 2.623 32 V HA 0.550 4.670 4.120 0.000 0.000 0.304 32 V C -1.122 174.667 176.094 -0.507 0.000 1.054 32 V CA -1.229 60.678 62.300 -0.655 0.000 0.882 32 V CB 2.036 33.469 31.823 -0.650 0.000 1.002 32 V HN 0.399 nan 8.190 nan 0.000 0.424 33 N N 4.437 122.798 118.700 -0.565 0.000 2.372 33 N HA 0.512 5.252 4.740 0.000 0.000 0.291 33 N C -0.825 174.583 175.510 -0.170 0.000 1.024 33 N CA -0.595 52.328 53.050 -0.211 0.000 0.873 33 N CB 2.412 40.932 38.487 0.055 0.000 1.206 33 N HN 0.432 nan 8.380 nan 0.000 0.486 34 I N 2.772 123.302 120.570 -0.068 0.000 2.322 34 I HA 0.229 4.399 4.170 0.000 0.000 0.292 34 I C 0.871 177.071 176.117 0.138 0.000 1.060 34 I CA 0.324 61.674 61.300 0.083 0.000 1.309 34 I CB 0.232 38.286 38.000 0.091 0.000 1.415 34 I HN 0.708 nan 8.210 nan 0.000 0.492 35 M N 4.505 124.231 119.600 0.210 0.000 1.466 35 M HA 0.013 4.493 4.480 0.000 0.000 0.387 35 M C 0.684 177.099 176.300 0.192 0.000 2.209 35 M CA -0.070 55.332 55.300 0.170 0.000 0.619 35 M CB 0.245 32.933 32.600 0.147 0.000 2.960 35 M HN 0.411 nan 8.290 nan 0.000 0.647 36 E N 1.444 121.780 120.200 0.227 0.000 2.511 36 E HA -0.100 4.250 4.350 0.000 0.000 0.196 36 E C 1.141 177.911 176.600 0.283 0.000 1.066 36 E CA 0.667 57.211 56.400 0.239 0.000 0.871 36 E CB -0.561 29.301 29.700 0.270 0.000 0.863 36 E HN 0.610 nan 8.360 nan 0.000 0.520 37 F N 1.271 121.298 119.950 0.128 0.000 2.558 37 F HA -0.006 4.521 4.527 0.000 0.000 0.298 37 F C 1.590 177.420 175.800 0.050 0.000 1.119 37 F CA 1.079 59.112 58.000 0.056 0.000 1.451 37 F CB 0.152 39.155 39.000 0.006 0.000 1.091 37 F HN 0.226 nan 8.300 nan 0.000 0.563 38 C N -2.623 116.607 119.300 -0.118 0.000 4.015 38 C HA 0.435 4.895 4.460 0.000 0.000 0.323 38 C C 1.554 176.505 174.990 -0.064 0.000 1.724 38 C CA -0.562 58.334 59.018 -0.203 0.000 1.828 38 C CB -0.634 27.000 27.740 -0.177 0.000 3.083 38 C HN 0.262 nan 8.230 nan 0.000 0.640 39 K N 2.089 122.497 120.400 0.013 0.000 2.312 39 K HA 0.479 4.799 4.320 0.000 0.000 0.230 39 K C 2.165 178.778 176.600 0.022 0.000 1.048 39 K CA 0.951 57.251 56.287 0.021 0.000 0.938 39 K CB -0.303 32.228 32.500 0.053 0.000 1.139 39 K HN 0.169 nan 8.250 nan 0.000 0.461 40 A N 0.509 123.373 122.820 0.073 0.000 2.209 40 A HA -0.071 4.249 4.320 0.000 0.000 0.212 40 A C 1.606 179.245 177.584 0.091 0.000 1.158 40 A CA 0.922 53.007 52.037 0.080 0.000 0.742 40 A CB -0.467 18.604 19.000 0.119 0.000 0.790 40 A HN 0.406 nan 8.150 nan 0.000 0.472 41 F N -0.104 119.773 119.950 -0.123 0.000 2.714 41 F HA 0.197 4.724 4.527 0.000 0.000 0.294 41 F C 1.550 177.197 175.800 -0.254 0.000 1.120 41 F CA 0.607 58.446 58.000 -0.269 0.000 1.398 41 F CB 0.094 38.742 39.000 -0.587 0.000 1.120 41 F HN 0.238 nan 8.300 nan 0.000 0.589 42 N N 0.566 119.104 118.700 -0.270 0.000 2.412 42 N HA 0.054 4.794 4.740 0.000 0.000 0.184 42 N C 1.645 177.014 175.510 -0.235 0.000 1.101 42 N CA 0.883 53.747 53.050 -0.310 0.000 0.881 42 N CB 0.198 38.569 38.487 -0.193 0.000 0.969 42 N HN 0.348 nan 8.380 nan 0.000 0.459 43 A N 0.178 122.894 122.820 -0.173 0.000 2.072 43 A HA 0.020 4.340 4.320 0.000 0.000 0.216 43 A C 2.119 179.614 177.584 -0.149 0.000 1.156 43 A CA 0.614 52.579 52.037 -0.120 0.000 0.701 43 A CB -0.142 18.824 19.000 -0.057 0.000 0.816 43 A HN 0.036 nan 8.150 nan 0.000 0.458 44 K N -0.215 120.047 120.400 -0.229 0.000 2.228 44 K HA -0.038 4.282 4.320 0.000 0.000 0.202 44 K C 1.572 177.972 176.600 -0.333 0.000 1.051 44 K CA 1.418 57.554 56.287 -0.252 0.000 0.960 44 K CB -0.364 31.970 32.500 -0.277 0.000 0.743 44 K HN 0.369 nan 8.250 nan 0.000 0.458 45 T N 1.676 115.966 114.554 -0.440 0.000 2.915 45 T HA -0.076 4.274 4.350 0.000 0.000 0.269 45 T C 0.826 175.401 174.700 -0.208 0.000 1.071 45 T CA 1.290 63.177 62.100 -0.354 0.000 1.132 45 T CB -0.011 68.631 68.868 -0.377 0.000 0.878 45 T HN 0.255 nan 8.240 nan 0.000 0.479 46 D N 0.646 120.942 120.400 -0.172 0.000 2.249 46 D HA 0.078 4.718 4.640 0.000 0.000 0.205 46 D C 1.514 177.760 176.300 -0.090 0.000 0.962 46 D CA 0.584 54.516 54.000 -0.113 0.000 0.860 46 D CB -0.037 40.708 40.800 -0.092 0.000 0.955 46 D HN 0.208 nan 8.370 nan 0.000 0.505 47 S N 0.131 115.773 115.700 -0.096 0.000 2.618 47 S HA 0.209 4.679 4.470 0.000 0.000 0.242 47 S C 1.549 176.110 174.600 -0.065 0.000 0.972 47 S CA -0.258 57.902 58.200 -0.067 0.000 1.004 47 S CB -0.011 63.158 63.200 -0.052 0.000 0.778 47 S HN 0.404 nan 8.310 nan 0.000 0.459 48 I N -1.402 119.119 120.570 -0.081 0.000 4.317 48 I HA 0.449 4.619 4.170 0.000 0.000 0.289 48 I C -0.291 175.790 176.117 -0.060 0.000 1.164 48 I CA -0.517 60.742 61.300 -0.068 0.000 1.312 48 I CB 0.563 38.513 38.000 -0.084 0.000 1.569 48 I HN 0.125 nan 8.210 nan 0.000 0.450 49 E N 1.948 122.104 120.200 -0.074 0.000 2.354 49 E HA 0.440 4.790 4.350 0.000 0.000 0.283 49 E C -1.470 175.090 176.600 -0.067 0.000 0.938 49 E CA -0.946 55.417 56.400 -0.060 0.000 0.777 49 E CB 1.934 31.602 29.700 -0.054 0.000 1.222 49 E HN -0.023 nan 8.360 nan 0.000 0.423 50 K N 2.022 122.391 120.400 -0.053 0.000 2.606 50 K HA 0.418 4.738 4.320 0.000 0.000 0.196 50 K C -0.432 176.142 176.600 -0.042 0.000 1.048 50 K CA -0.319 55.938 56.287 -0.051 0.000 1.017 50 K CB 1.266 33.738 32.500 -0.046 0.000 1.413 50 K HN 0.869 nan 8.250 nan 0.000 0.568 51 G N 1.643 110.417 108.800 -0.043 0.000 3.583 51 G HA2 0.215 4.175 3.960 0.000 0.000 0.233 51 G HA3 0.215 4.175 3.960 0.000 0.000 0.233 51 G C -1.323 173.558 174.900 -0.033 0.000 3.737 51 G CA -0.624 44.455 45.100 -0.034 0.000 0.625 51 G HN 0.283 nan 8.290 nan 0.000 0.309 52 L N -0.741 120.459 121.223 -0.038 0.000 4.591 52 L HA 0.412 4.752 4.340 0.000 0.000 0.235 52 L C -2.547 174.297 176.870 -0.044 0.000 1.046 52 L CA -0.561 54.258 54.840 -0.034 0.000 0.972 52 L CB 0.862 42.904 42.059 -0.029 0.000 1.594 52 L HN 0.058 nan 8.230 nan 0.000 0.384 53 P HA 0.340 nan 4.420 nan 0.000 0.266 53 P C -0.991 176.278 177.300 -0.052 0.000 1.193 53 P CA 0.324 63.397 63.100 -0.046 0.000 0.770 53 P CB 0.294 31.976 31.700 -0.030 0.000 0.836 54 I N 4.404 124.930 120.570 -0.072 0.000 2.406 54 I HA 0.334 4.504 4.170 0.000 0.000 0.290 54 I C -1.831 174.258 176.117 -0.046 0.000 0.999 54 I CA -2.329 58.923 61.300 -0.080 0.000 1.124 54 I CB 1.214 39.120 38.000 -0.157 0.000 1.289 54 I HN 0.292 nan 8.210 nan 0.000 0.441 55 P HA 0.140 nan 4.420 nan 0.000 0.271 55 P C -0.889 176.483 177.300 0.119 0.000 1.238 55 P CA -0.179 62.952 63.100 0.051 0.000 0.794 55 P CB 1.244 32.983 31.700 0.064 0.000 0.959 56 V N 0.052 120.047 119.914 0.135 0.000 2.971 56 V HA 0.463 4.583 4.120 0.000 0.000 0.309 56 V C -0.271 175.906 176.094 0.139 0.000 1.130 56 V CA -0.611 61.789 62.300 0.167 0.000 0.964 56 V CB 2.319 34.172 31.823 0.051 0.000 1.029 56 V HN 0.373 nan 8.190 nan 0.000 0.427 57 V N 5.268 125.251 119.914 0.114 0.000 3.139 57 V HA 0.763 4.883 4.120 0.000 0.000 0.310 57 V C -0.489 175.742 176.094 0.229 0.000 1.260 57 V CA -0.942 61.441 62.300 0.139 0.000 1.064 57 V CB 2.079 33.949 31.823 0.078 0.000 1.160 57 V HN 0.833 nan 8.190 nan 0.000 0.470 58 I N -0.108 120.450 120.570 -0.019 0.000 2.565 58 I HA 0.214 4.384 4.170 0.000 0.000 0.300 58 I C -1.589 174.411 176.117 -0.195 0.000 1.842 58 I CA 0.070 61.278 61.300 -0.155 0.000 1.043 58 I CB 2.010 39.839 38.000 -0.285 0.000 1.628 58 I HN 0.773 nan 8.210 nan 0.000 0.523 59 T N 4.965 119.418 114.554 -0.168 0.000 2.991 59 T HA 0.344 4.694 4.350 0.000 0.000 0.303 59 T C -0.493 173.925 174.700 -0.470 0.000 1.015 59 T CA -0.493 61.461 62.100 -0.244 0.000 1.007 59 T CB 2.395 71.058 68.868 -0.342 0.000 1.034 59 T HN 0.200 nan 8.240 nan 0.000 0.446 60 V N 4.718 124.534 119.914 -0.164 0.000 2.493 60 V HA 0.132 4.252 4.120 0.000 0.000 0.292 60 V C -0.253 175.584 176.094 -0.428 0.000 1.016 60 V CA 0.767 62.926 62.300 -0.235 0.000 1.097 60 V CB -0.664 31.160 31.823 0.002 0.000 0.947 60 V HN 0.784 nan 8.190 nan 0.000 0.479 61 Y N 3.258 123.416 120.300 -0.236 0.000 2.583 61 Y HA 0.647 5.197 4.550 0.000 0.000 0.116 61 Y C 1.479 177.279 175.900 -0.167 0.000 0.926 61 Y CA 0.257 58.251 58.100 -0.177 0.000 1.758 61 Y CB -0.724 37.614 38.460 -0.204 0.000 1.119 61 Y HN 0.528 nan 8.280 nan 0.000 0.307 62 A N 0.184 123.025 122.820 0.036 0.000 3.187 62 A HA 0.115 4.435 4.320 0.000 0.000 0.172 62 A C -0.442 177.092 177.584 -0.082 0.000 1.530 62 A CA 0.946 52.963 52.037 -0.033 0.000 0.741 62 A CB -0.834 18.141 19.000 -0.041 0.000 1.079 62 A HN 0.528 nan 8.150 nan 0.000 0.486 63 D N 0.386 120.733 120.400 -0.089 0.000 2.461 63 D HA 0.483 5.123 4.640 0.000 0.000 0.240 63 D C -1.059 175.171 176.300 -0.115 0.000 1.094 63 D CA -0.069 53.878 54.000 -0.088 0.000 0.868 63 D CB 0.747 41.519 40.800 -0.047 0.000 1.062 63 D HN 0.388 nan 8.370 nan 0.000 0.530 64 R N 0.494 120.888 120.500 -0.177 0.000 2.983 64 R HA -0.132 4.208 4.340 0.000 0.000 0.272 64 R C -0.719 175.431 176.300 -0.249 0.000 0.926 64 R CA 0.329 56.330 56.100 -0.164 0.000 0.667 64 R CB -1.742 28.546 30.300 -0.020 0.000 1.540 64 R HN 0.301 nan 8.270 nan 0.000 0.467 65 S N 1.698 117.023 115.700 -0.624 0.000 2.584 65 S HA 0.630 5.100 4.470 0.000 0.000 0.282 65 S C -1.419 172.756 174.600 -0.709 0.000 1.138 65 S CA -0.844 57.105 58.200 -0.419 0.000 0.987 65 S CB 0.691 63.795 63.200 -0.160 0.000 1.137 65 S HN 0.294 nan 8.310 nan 0.000 0.457 66 F N 2.334 122.212 119.950 -0.120 0.000 2.539 66 F HA 0.488 5.015 4.527 0.000 0.000 0.318 66 F C 0.558 175.991 175.800 -0.613 0.000 1.135 66 F CA -0.630 57.151 58.000 -0.365 0.000 0.915 66 F CB 2.431 41.191 39.000 -0.401 0.000 1.176 66 F HN 0.308 nan 8.300 nan 0.000 0.440 67 T N 3.822 118.281 114.554 -0.159 0.000 2.829 67 T HA 0.622 4.972 4.350 0.000 0.000 0.282 67 T C -0.450 173.943 174.700 -0.512 0.000 0.990 67 T CA -0.352 61.540 62.100 -0.346 0.000 1.028 67 T CB 0.642 69.541 68.868 0.052 0.000 0.951 67 T HN 0.232 nan 8.240 nan 0.000 0.460 68 F N 0.816 120.752 119.950 -0.024 0.000 2.535 68 F HA 0.775 5.302 4.527 0.000 0.000 0.367 68 F C 0.470 176.268 175.800 -0.003 0.000 1.096 68 F CA -1.262 56.674 58.000 -0.107 0.000 1.088 68 F CB 0.832 39.636 39.000 -0.326 0.000 1.387 68 F HN 0.264 nan 8.300 nan 0.000 0.494 69 V N 0.813 120.867 119.914 0.234 0.000 3.333 69 V HA 0.197 4.317 4.120 0.000 0.000 0.288 69 V C -0.873 175.318 176.094 0.162 0.000 0.895 69 V CA -0.150 62.251 62.300 0.167 0.000 1.226 69 V CB 0.219 32.094 31.823 0.086 0.000 0.873 69 V HN 0.817 nan 8.190 nan 0.000 0.492 70 T N 6.219 120.901 114.554 0.213 0.000 2.870 70 T HA 0.299 4.649 4.350 0.000 0.000 0.300 70 T C 0.523 175.278 174.700 0.091 0.000 0.989 70 T CA 0.473 62.669 62.100 0.160 0.000 1.139 70 T CB 0.874 69.834 68.868 0.153 0.000 0.920 70 T HN 0.902 nan 8.240 nan 0.000 0.537 71 K N 1.862 122.304 120.400 0.070 0.000 2.989 71 K HA 0.569 4.889 4.320 0.000 0.000 0.260 71 K C 0.212 176.830 176.600 0.030 0.000 0.982 71 K CA -0.769 55.547 56.287 0.048 0.000 1.553 71 K CB 0.174 32.704 32.500 0.049 0.000 3.152 71 K HN 0.404 nan 8.250 nan 0.000 0.970 72 T N 2.562 117.131 114.554 0.026 0.000 2.792 72 T HA 0.373 4.723 4.350 0.000 0.000 0.280 72 T C -2.551 172.159 174.700 0.016 0.000 0.990 72 T CA -2.257 59.852 62.100 0.015 0.000 0.960 72 T CB 1.019 69.894 68.868 0.012 0.000 0.939 72 T HN 0.355 nan 8.240 nan 0.000 0.439 73 P HA 0.235 nan 4.420 nan 0.000 0.269 73 P C -2.700 174.606 177.300 0.010 0.000 1.217 73 P CA -1.184 61.921 63.100 0.010 0.000 0.783 73 P CB -0.729 30.971 31.700 -0.000 0.000 0.898 74 P HA 0.004 nan 4.420 nan 0.000 0.261 74 P C 0.396 177.700 177.300 0.007 0.000 1.183 74 P CA 0.439 63.546 63.100 0.011 0.000 0.761 74 P CB 0.024 31.731 31.700 0.012 0.000 0.785 75 A N 3.653 126.477 122.820 0.007 0.000 2.251 75 A HA 0.247 4.567 4.320 0.000 0.000 0.209 75 A C 1.785 179.371 177.584 0.005 0.000 1.187 75 A CA 1.024 53.063 52.037 0.005 0.000 0.823 75 A CB -0.657 18.346 19.000 0.005 0.000 0.846 75 A HN 0.518 nan 8.150 nan 0.000 0.486 76 A N -0.348 122.476 122.820 0.006 0.000 2.044 76 A HA 0.227 4.547 4.320 0.000 0.000 0.213 76 A C 1.745 179.332 177.584 0.005 0.000 1.169 76 A CA 1.247 53.287 52.037 0.006 0.000 0.724 76 A CB -0.379 18.626 19.000 0.008 0.000 0.840 76 A HN 1.079 nan 8.150 nan 0.000 0.463 77 V N -3.027 116.890 119.914 0.005 0.000 3.542 77 V HA 0.309 4.429 4.120 0.000 0.000 0.296 77 V C 1.456 177.550 176.094 0.001 0.000 1.364 77 V CA 0.416 62.718 62.300 0.003 0.000 1.118 77 V CB -0.454 31.372 31.823 0.004 0.000 0.972 77 V HN 0.360 nan 8.190 nan 0.000 0.430 78 L N -0.345 120.878 121.223 0.001 0.000 2.202 78 L HA 0.231 4.571 4.340 0.000 0.000 0.205 78 L C 2.011 178.880 176.870 -0.002 0.000 1.083 78 L CA 0.917 55.757 54.840 -0.002 0.000 0.790 78 L CB -0.078 41.980 42.059 -0.002 0.000 0.942 78 L HN 0.299 nan 8.230 nan 0.000 0.452 79 L N 0.299 121.521 121.223 -0.000 0.000 2.737 79 L HA -0.069 4.271 4.340 0.000 0.000 0.246 79 L C 1.367 178.236 176.870 -0.001 0.000 1.153 79 L CA 0.380 55.220 54.840 -0.001 0.000 0.920 79 L CB -0.511 41.548 42.059 0.000 0.000 1.090 79 L HN 0.192 nan 8.230 nan 0.000 0.430 80 K N 1.378 121.777 120.400 -0.001 0.000 2.569 80 K HA -0.027 4.293 4.320 0.000 0.000 0.193 80 K C 0.736 177.335 176.600 -0.002 0.000 1.026 80 K CA 0.390 56.676 56.287 -0.001 0.000 1.093 80 K CB 0.057 32.556 32.500 -0.001 0.000 0.849 80 K HN 0.403 nan 8.250 nan 0.000 0.509 81 K N -1.915 118.484 120.400 -0.003 0.000 2.932 81 K HA 0.280 4.600 4.320 0.000 0.000 0.194 81 K C 0.242 176.840 176.600 -0.003 0.000 1.132 81 K CA -0.171 56.114 56.287 -0.003 0.000 1.071 81 K CB 0.979 33.476 32.500 -0.005 0.000 0.727 81 K HN -0.050 nan 8.250 nan 0.000 0.441 82 A N 0.465 123.284 122.820 -0.002 0.000 2.465 82 A HA 0.701 5.021 4.320 0.000 0.000 0.255 82 A C 1.222 178.805 177.584 -0.002 0.000 1.274 82 A CA 0.503 52.539 52.037 -0.002 0.000 0.920 82 A CB 0.218 19.217 19.000 -0.002 0.000 1.033 82 A HN 0.485 nan 8.150 nan 0.000 0.516 83 A N -2.875 119.943 122.820 -0.002 0.000 1.429 83 A HA 0.506 4.826 4.320 0.000 0.000 0.212 83 A C 1.289 178.872 177.584 -0.002 0.000 1.863 83 A CA 1.001 53.037 52.037 -0.002 0.000 1.494 83 A CB -0.390 18.610 19.000 -0.001 0.000 1.413 83 A HN 1.603 nan 8.150 nan 0.000 0.338 84 G N 0.026 108.824 108.800 -0.002 0.000 3.732 84 G HA2 0.157 4.117 3.960 0.000 0.000 0.220 84 G HA3 0.157 4.117 3.960 0.000 0.000 0.220 84 G C 0.261 175.160 174.900 -0.002 0.000 0.903 84 G CA -0.015 45.084 45.100 -0.002 0.000 0.896 84 G HN 1.276 nan 8.290 nan 0.000 0.685 85 I N -0.378 120.191 120.570 -0.001 0.000 2.683 85 I HA 0.391 4.561 4.170 0.000 0.000 0.286 85 I C 0.581 176.697 176.117 -0.001 0.000 1.175 85 I CA -0.062 61.237 61.300 -0.001 0.000 1.429 85 I CB 0.919 38.919 38.000 -0.000 0.000 1.371 85 I HN -0.028 nan 8.210 nan 0.000 0.569 86 K N 5.759 126.159 120.400 -0.001 0.000 2.480 86 K HA 0.206 4.526 4.320 0.000 0.000 0.241 86 K C -0.150 176.449 176.600 -0.001 0.000 1.261 86 K CA 0.160 56.446 56.287 -0.001 0.000 1.193 86 K CB -0.241 32.258 32.500 -0.001 0.000 1.598 86 K HN 1.016 nan 8.250 nan 0.000 0.278 87 S N -0.528 115.171 115.700 -0.001 0.000 3.702 87 S HA -0.188 4.282 4.470 0.000 0.000 0.632 87 S C 0.513 175.114 174.600 0.001 0.000 2.310 87 S CA 0.142 58.342 58.200 -0.000 0.000 2.959 87 S CB -1.355 61.845 63.200 0.000 0.000 0.308 87 S HN 0.838 nan 8.310 nan 0.000 1.426 88 G N 0.863 109.663 108.800 0.001 0.000 2.559 88 G HA2 0.382 4.342 3.960 0.000 0.000 0.235 88 G HA3 0.382 4.342 3.960 0.000 0.000 0.235 88 G C 0.953 175.854 174.900 0.001 0.000 1.266 88 G CA 0.449 45.550 45.100 0.002 0.000 0.847 88 G HN 1.465 nan 8.290 nan 0.000 0.583 89 S N 0.227 115.928 115.700 0.002 0.000 2.517 89 S HA 0.313 4.783 4.470 0.000 0.000 0.214 89 S C 2.039 176.640 174.600 0.002 0.000 0.991 89 S CA 0.831 59.032 58.200 0.001 0.000 0.906 89 S CB 0.118 63.319 63.200 0.001 0.000 0.789 89 S HN 2.212 nan 8.310 nan 0.000 0.513 90 G N 2.199 111.000 108.800 0.002 0.000 3.078 90 G HA2 -0.334 3.626 3.960 0.000 0.000 0.227 90 G HA3 -0.334 3.626 3.960 0.000 0.000 0.227 90 G C 0.052 174.954 174.900 0.002 0.000 1.306 90 G CA 0.380 45.481 45.100 0.002 0.000 0.841 90 G HN 0.586 nan 8.290 nan 0.000 0.530 91 K N 2.410 122.811 120.400 0.002 0.000 2.338 91 K HA 0.409 4.729 4.320 0.000 0.000 0.290 91 K C -2.554 174.047 176.600 0.002 0.000 1.069 91 K CA -1.383 54.905 56.287 0.002 0.000 0.941 91 K CB 1.263 33.764 32.500 0.002 0.000 1.023 91 K HN 0.117 nan 8.250 nan 0.000 0.477 92 P HA 0.007 nan 4.420 nan 0.000 0.256 92 P C -0.368 176.934 177.300 0.002 0.000 1.688 92 P CA 0.294 63.395 63.100 0.003 0.000 1.162 92 P CB -0.172 31.530 31.700 0.003 0.000 1.870 93 N N 1.059 119.761 118.700 0.002 0.000 2.948 93 N HA -0.199 4.541 4.740 0.000 0.000 0.239 93 N C 0.941 176.452 175.510 0.002 0.000 0.954 93 N CA 0.331 53.383 53.050 0.002 0.000 0.941 93 N CB -0.473 38.015 38.487 0.002 0.000 1.101 93 N HN 0.233 nan 8.380 nan 0.000 0.579 94 K N 0.201 120.602 120.400 0.002 0.000 2.097 94 K HA -0.099 4.221 4.320 0.000 0.000 0.205 94 K C 0.853 177.454 176.600 0.001 0.000 1.050 94 K CA 1.439 57.727 56.287 0.001 0.000 0.938 94 K CB -0.049 32.451 32.500 0.001 0.000 0.718 94 K HN 0.301 nan 8.250 nan 0.000 0.442 95 D N -0.694 119.707 120.400 0.001 0.000 2.570 95 D HA 0.127 4.767 4.640 0.000 0.000 0.266 95 D C -0.266 176.034 176.300 0.001 0.000 1.182 95 D CA -0.296 53.704 54.000 0.001 0.000 1.088 95 D CB 0.863 41.663 40.800 0.001 0.000 1.186 95 D HN -0.334 nan 8.370 nan 0.000 0.618 96 K N -0.287 120.113 120.400 0.001 0.000 2.792 96 K HA 0.315 4.635 4.320 0.000 0.000 0.207 96 K C 0.500 177.100 176.600 0.001 0.000 1.103 96 K CA -0.016 56.272 56.287 0.001 0.000 1.048 96 K CB 0.078 32.578 32.500 0.001 0.000 0.777 96 K HN 0.180 nan 8.250 nan 0.000 0.468 97 V N 0.115 120.029 119.914 0.001 0.000 2.370 97 V HA -0.189 3.931 4.120 0.000 0.000 0.252 97 V C 1.349 177.443 176.094 0.001 0.000 1.068 97 V CA 1.820 64.121 62.300 0.001 0.000 1.061 97 V CB -0.843 30.981 31.823 0.001 0.000 0.656 97 V HN 0.554 nan 8.190 nan 0.000 0.455 98 G N 1.497 110.297 108.800 0.001 0.000 2.254 98 G HA2 0.219 4.179 3.960 0.000 0.000 0.253 98 G HA3 0.219 4.179 3.960 0.000 0.000 0.253 98 G C -0.058 174.842 174.900 0.001 0.000 1.246 98 G CA 0.054 45.155 45.100 0.001 0.000 0.946 98 G HN 0.244 nan 8.290 nan 0.000 0.474 99 K N 3.273 123.673 120.400 0.000 0.000 2.705 99 K HA 0.254 4.574 4.320 0.000 0.000 0.238 99 K C -0.879 175.721 176.600 -0.000 0.000 0.996 99 K CA -0.545 55.742 56.287 0.000 0.000 1.007 99 K CB 1.578 34.078 32.500 -0.000 0.000 1.206 99 K HN 0.289 nan 8.250 nan 0.000 0.488 100 I N 1.950 122.520 120.570 0.000 0.000 2.433 100 I HA 0.227 4.397 4.170 0.000 0.000 0.292 100 I C 0.884 177.001 176.117 -0.000 0.000 1.001 100 I CA -0.829 60.471 61.300 -0.000 0.000 1.119 100 I CB 1.574 39.574 38.000 0.000 0.000 1.289 100 I HN 0.397 nan 8.210 nan 0.000 0.438 101 S N 5.097 120.797 115.700 -0.001 0.000 2.549 101 S HA 0.153 4.623 4.470 0.000 0.000 0.283 101 S C 1.014 175.614 174.600 -0.000 0.000 1.320 101 S CA -0.398 57.801 58.200 -0.001 0.000 1.058 101 S CB 1.282 64.482 63.200 -0.001 0.000 0.882 101 S HN 0.622 nan 8.310 nan 0.000 0.498 102 R N 2.418 122.918 120.500 -0.000 0.000 2.293 102 R HA 0.028 4.368 4.340 0.000 0.000 0.219 102 R C 2.003 178.303 176.300 0.000 0.000 1.091 102 R CA 1.345 57.445 56.100 0.000 0.000 1.004 102 R CB -1.177 29.123 30.300 0.000 0.000 0.865 102 R HN 0.878 nan 8.270 nan 0.000 0.469 103 A N -0.527 122.293 122.820 -0.000 0.000 2.066 103 A HA -0.059 4.261 4.320 0.000 0.000 0.218 103 A C 1.607 179.191 177.584 -0.001 0.000 1.157 103 A CA 0.904 52.940 52.037 -0.001 0.000 0.670 103 A CB -0.078 18.921 19.000 -0.001 0.000 0.804 103 A HN 0.432 nan 8.150 nan 0.000 0.453 104 Q N -1.438 118.362 119.800 -0.001 0.000 2.247 104 Q HA 0.315 4.655 4.340 0.000 0.000 0.211 104 Q C 1.209 177.209 176.000 0.000 0.000 0.861 104 Q CA -0.109 55.694 55.803 -0.001 0.000 0.949 104 Q CB 0.366 29.103 28.738 -0.001 0.000 1.115 104 Q HN 0.628 nan 8.270 nan 0.000 0.507 105 L N 0.337 121.561 121.223 0.001 0.000 2.592 105 L HA 0.015 4.355 4.340 0.000 0.000 0.227 105 L C 1.562 178.433 176.870 0.001 0.000 1.127 105 L CA 0.589 55.430 54.840 0.001 0.000 0.884 105 L CB 0.522 42.582 42.059 0.001 0.000 1.065 105 L HN 0.076 nan 8.230 nan 0.000 0.457 106 Q N -1.302 118.498 119.800 0.001 0.000 2.245 106 Q HA -0.023 4.317 4.340 0.000 0.000 0.250 106 Q C 1.618 177.618 176.000 0.001 0.000 0.830 106 Q CA 0.361 56.164 55.803 0.001 0.000 0.950 106 Q CB 0.437 29.175 28.738 0.001 0.000 1.124 106 Q HN 0.351 nan 8.270 nan 0.000 0.502 107 E N 0.806 121.006 120.200 -0.000 0.000 2.017 107 E HA -0.123 4.227 4.350 0.000 0.000 0.193 107 E C 1.306 177.906 176.600 -0.000 0.000 0.997 107 E CA 2.026 58.426 56.400 -0.001 0.000 0.804 107 E CB -0.095 29.604 29.700 -0.002 0.000 0.757 107 E HN 0.619 nan 8.360 nan 0.000 0.448 108 I N -2.410 118.160 120.570 0.000 0.000 3.749 108 I HA 0.358 4.528 4.170 0.000 0.000 0.314 108 I C 0.721 176.839 176.117 0.003 0.000 1.278 108 I CA 0.333 61.634 61.300 0.001 0.000 1.158 108 I CB 0.288 38.288 38.000 0.001 0.000 1.018 108 I HN 0.037 nan 8.210 nan 0.000 0.435 109 A N 1.103 123.924 122.820 0.002 0.000 2.749 109 A HA 0.344 4.664 4.320 0.000 0.000 0.299 109 A C 0.977 178.563 177.584 0.003 0.000 1.105 109 A CA -0.276 51.763 52.037 0.003 0.000 0.987 109 A CB 0.113 19.115 19.000 0.003 0.000 1.180 109 A HN 0.540 nan 8.150 nan 0.000 0.528 110 Q N -1.879 117.923 119.800 0.003 0.000 1.977 110 Q HA 0.066 4.406 4.340 0.000 0.000 0.214 110 Q C 0.765 176.766 176.000 0.002 0.000 0.740 110 Q CA 0.947 56.752 55.803 0.002 0.000 0.893 110 Q CB 0.795 29.534 28.738 0.001 0.000 1.203 110 Q HN 0.430 nan 8.270 nan 0.000 0.436 111 T N -0.087 114.469 114.554 0.003 0.000 3.071 111 T HA 0.188 4.539 4.350 0.000 0.000 0.239 111 T C 0.315 175.018 174.700 0.005 0.000 0.997 111 T CA 0.080 62.181 62.100 0.003 0.000 1.134 111 T CB 0.216 69.084 68.868 0.001 0.000 0.928 111 T HN -0.035 nan 8.240 nan 0.000 0.453 112 K N 2.456 122.860 120.400 0.006 0.000 2.408 112 K HA 0.467 4.787 4.320 0.000 0.000 0.231 112 K C -0.179 176.427 176.600 0.009 0.000 1.261 112 K CA -0.213 56.079 56.287 0.009 0.000 1.193 112 K CB -0.087 32.418 32.500 0.009 0.000 1.431 112 K HN 0.267 nan 8.250 nan 0.000 0.243 113 A N 0.721 123.546 122.820 0.009 0.000 3.241 113 A HA 0.507 4.827 4.320 0.000 0.000 0.198 113 A C 0.291 177.880 177.584 0.009 0.000 1.003 113 A CA -0.068 51.974 52.037 0.009 0.000 1.134 113 A CB 0.409 19.413 19.000 0.007 0.000 1.289 113 A HN 0.438 nan 8.150 nan 0.000 0.623 114 A N -0.045 122.782 122.820 0.011 0.000 1.660 114 A HA 0.308 4.628 4.320 0.000 0.000 0.204 114 A C 1.191 178.783 177.584 0.014 0.000 1.880 114 A CA 1.035 53.079 52.037 0.011 0.000 1.437 114 A CB 0.029 19.035 19.000 0.010 0.000 1.444 114 A HN 0.434 nan 8.150 nan 0.000 0.360 115 D N 0.066 120.475 120.400 0.016 0.000 2.349 115 D HA 0.145 4.785 4.640 0.000 0.000 0.215 115 D C 1.031 177.343 176.300 0.021 0.000 1.016 115 D CA 0.252 54.265 54.000 0.020 0.000 0.870 115 D CB -0.083 40.731 40.800 0.024 0.000 0.917 115 D HN 0.488 nan 8.370 nan 0.000 0.524 116 M N -0.086 119.526 119.600 0.019 0.000 2.252 116 M HA 0.250 4.730 4.480 0.000 0.000 0.208 116 M C -0.142 176.168 176.300 0.017 0.000 1.006 116 M CA -0.101 55.210 55.300 0.019 0.000 1.596 116 M CB 0.723 33.333 32.600 0.017 0.000 1.113 116 M HN -0.334 nan 8.290 nan 0.000 0.799 117 T N 0.421 114.984 114.554 0.015 0.000 3.226 117 T HA 0.422 4.772 4.350 0.000 0.000 0.378 117 T C 0.252 174.958 174.700 0.011 0.000 1.380 117 T CA -0.512 61.596 62.100 0.013 0.000 1.396 117 T CB 0.520 69.396 68.868 0.014 0.000 1.044 117 T HN 0.852 nan 8.240 nan 0.000 0.586 118 G N 0.404 109.210 108.800 0.010 0.000 2.759 118 G HA2 0.499 4.459 3.960 0.000 0.000 0.197 118 G HA3 0.499 4.459 3.960 0.000 0.000 0.197 118 G C 1.035 175.940 174.900 0.008 0.000 1.067 118 G CA 0.529 45.634 45.100 0.009 0.000 0.742 118 G HN 0.880 nan 8.290 nan 0.000 0.651 119 A N 0.486 123.311 122.820 0.008 0.000 3.102 119 A HA -0.254 4.066 4.320 0.000 0.000 0.332 119 A C 0.643 178.231 177.584 0.006 0.000 1.862 119 A CA 1.659 53.701 52.037 0.007 0.000 0.967 119 A CB -1.934 17.070 19.000 0.007 0.000 1.442 119 A HN 0.385 nan 8.150 nan 0.000 0.640 120 D N 0.024 120.427 120.400 0.006 0.000 2.371 120 D HA 0.477 5.117 4.640 0.000 0.000 0.242 120 D C 1.101 177.404 176.300 0.005 0.000 1.218 120 D CA 0.296 54.299 54.000 0.005 0.000 0.945 120 D CB 0.071 40.874 40.800 0.004 0.000 1.137 120 D HN 0.510 nan 8.370 nan 0.000 0.464 121 I N 0.508 121.080 120.570 0.004 0.000 3.684 121 I HA -0.058 4.112 4.170 0.000 0.000 0.308 121 I C 0.897 177.017 176.117 0.004 0.000 1.263 121 I CA 0.521 61.823 61.300 0.004 0.000 1.174 121 I CB -0.287 37.715 38.000 0.003 0.000 1.021 121 I HN 0.139 nan 8.210 nan 0.000 0.451 122 E N 1.268 121.471 120.200 0.004 0.000 2.364 122 E HA 0.206 4.556 4.350 0.000 0.000 0.203 122 E C 1.845 178.448 176.600 0.005 0.000 0.888 122 E CA 0.344 56.747 56.400 0.004 0.000 0.989 122 E CB 0.273 29.975 29.700 0.004 0.000 0.985 122 E HN 0.338 nan 8.360 nan 0.000 0.499 123 A N -0.131 122.693 122.820 0.006 0.000 2.379 123 A HA 0.274 4.594 4.320 0.000 0.000 0.236 123 A C 1.372 178.961 177.584 0.007 0.000 1.272 123 A CA 0.196 52.237 52.037 0.007 0.000 0.886 123 A CB -0.206 18.798 19.000 0.007 0.000 0.962 123 A HN 0.118 nan 8.150 nan 0.000 0.504 124 M N -1.584 118.020 119.600 0.007 0.000 3.058 124 M HA 0.027 4.507 4.480 0.000 0.000 0.242 124 M C 2.404 178.708 176.300 0.006 0.000 1.512 124 M CA 1.432 56.737 55.300 0.007 0.000 1.274 124 M CB -0.289 32.315 32.600 0.006 0.000 1.179 124 M HN 0.435 nan 8.290 nan 0.000 0.573 125 T N -0.101 114.456 114.554 0.005 0.000 2.614 125 T HA -0.093 4.257 4.350 0.000 0.000 0.263 125 T C 1.851 176.553 174.700 0.005 0.000 1.055 125 T CA 1.160 63.262 62.100 0.005 0.000 1.162 125 T CB -0.704 68.166 68.868 0.004 0.000 0.863 125 T HN 0.255 nan 8.240 nan 0.000 0.414 126 R N 1.355 121.858 120.500 0.005 0.000 2.159 126 R HA -0.017 4.323 4.340 0.000 0.000 0.237 126 R C 2.909 179.212 176.300 0.006 0.000 1.131 126 R CA 1.324 57.427 56.100 0.005 0.000 0.982 126 R CB -0.632 29.671 30.300 0.005 0.000 0.868 126 R HN 0.434 nan 8.270 nan 0.000 0.453 127 S N 0.861 116.565 115.700 0.006 0.000 2.400 127 S HA -0.081 4.389 4.470 0.000 0.000 0.232 127 S C 1.810 176.414 174.600 0.007 0.000 1.025 127 S CA 0.970 59.175 58.200 0.007 0.000 0.993 127 S CB -0.048 63.157 63.200 0.009 0.000 0.808 127 S HN 0.226 nan 8.310 nan 0.000 0.478 128 I N 1.347 121.921 120.570 0.007 0.000 2.876 128 I HA 0.061 4.231 4.170 0.000 0.000 0.264 128 I C 2.009 178.130 176.117 0.005 0.000 1.204 128 I CA 0.591 61.895 61.300 0.006 0.000 1.485 128 I CB -1.376 36.627 38.000 0.005 0.000 1.103 128 I HN 0.322 nan 8.210 nan 0.000 0.446 129 E N 1.416 121.619 120.200 0.005 0.000 2.204 129 E HA -0.099 4.251 4.350 0.000 0.000 0.194 129 E C 2.293 178.896 176.600 0.004 0.000 0.989 129 E CA 1.081 57.484 56.400 0.004 0.000 0.824 129 E CB -0.125 29.577 29.700 0.004 0.000 0.756 129 E HN 0.557 nan 8.360 nan 0.000 0.477 130 G N 1.210 110.013 108.800 0.005 0.000 2.421 130 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 130 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 130 G C 1.736 176.640 174.900 0.006 0.000 1.143 130 G CA 1.213 46.317 45.100 0.006 0.000 0.784 130 G HN 0.350 nan 8.290 nan 0.000 0.541 131 T N -1.915 112.643 114.554 0.006 0.000 3.160 131 T HA 0.497 4.847 4.350 0.000 0.000 0.257 131 T C 2.046 176.749 174.700 0.006 0.000 1.147 131 T CA 1.209 63.313 62.100 0.007 0.000 1.064 131 T CB 0.298 69.170 68.868 0.008 0.000 0.949 131 T HN 0.239 nan 8.240 nan 0.000 0.526 132 A N 2.019 124.842 122.820 0.005 0.000 1.920 132 A HA 0.345 4.665 4.320 0.000 0.000 0.209 132 A C 2.214 179.800 177.584 0.004 0.000 1.229 132 A CA -0.159 51.881 52.037 0.004 0.000 0.671 132 A CB -0.122 18.880 19.000 0.003 0.000 0.886 132 A HN 0.418 nan 8.150 nan 0.000 0.461 133 R N 0.651 121.153 120.500 0.004 0.000 2.386 133 R HA 0.148 4.488 4.340 0.000 0.000 0.216 133 R C 1.130 177.432 176.300 0.004 0.000 1.119 133 R CA 0.469 56.571 56.100 0.004 0.000 1.158 133 R CB -0.121 30.181 30.300 0.003 0.000 1.057 133 R HN 0.477 nan 8.270 nan 0.000 0.489 134 S N 1.200 116.903 115.700 0.004 0.000 2.357 134 S HA -0.056 4.414 4.470 0.000 0.000 0.209 134 S C 1.971 176.573 174.600 0.004 0.000 1.023 134 S CA 0.624 58.827 58.200 0.005 0.000 0.933 134 S CB -0.018 63.185 63.200 0.006 0.000 0.897 134 S HN 0.396 nan 8.310 nan 0.000 0.529 135 M N 0.927 120.530 119.600 0.004 0.000 2.279 135 M HA 0.172 4.652 4.480 0.000 0.000 0.264 135 M C 0.881 177.183 176.300 0.003 0.000 1.062 135 M CA 1.762 57.064 55.300 0.004 0.000 1.099 135 M CB -0.688 31.914 32.600 0.003 0.000 1.394 135 M HN 0.391 nan 8.290 nan 0.000 0.426 136 G N 2.019 110.821 108.800 0.003 0.000 2.720 136 G HA2 0.111 4.071 3.960 0.000 0.000 0.207 136 G HA3 0.111 4.071 3.960 0.000 0.000 0.207 136 G C -0.853 174.048 174.900 0.002 0.000 1.068 136 G CA -0.543 44.558 45.100 0.002 0.000 1.077 136 G HN 0.401 nan 8.290 nan 0.000 0.597 137 L N -0.668 120.556 121.223 0.002 0.000 2.391 137 L HA 0.939 5.279 4.340 0.000 0.000 0.266 137 L C 1.155 178.026 176.870 0.002 0.000 1.035 137 L CA -1.042 53.799 54.840 0.002 0.000 0.877 137 L CB 1.647 43.707 42.059 0.002 0.000 1.504 137 L HN 0.547 nan 8.230 nan 0.000 0.503 138 V N -2.267 117.648 119.914 0.002 0.000 3.554 138 V HA 0.813 4.933 4.120 0.000 0.000 0.309 138 V C -0.658 175.437 176.094 0.002 0.000 1.435 138 V CA -0.243 62.058 62.300 0.002 0.000 0.978 138 V CB 1.526 33.350 31.823 0.001 0.000 1.144 138 V HN 0.588 nan 8.190 nan 0.000 0.479 139 V N -2.867 117.048 119.914 0.001 0.000 3.103 139 V HA 1.022 5.142 4.120 0.000 0.000 0.311 139 V C -0.950 175.145 176.094 0.001 0.000 1.322 139 V CA -0.332 61.969 62.300 0.001 0.000 1.063 139 V CB 1.636 33.460 31.823 0.002 0.000 1.090 139 V HN 1.456 nan 8.190 nan 0.000 0.462 140 E N 0.256 120.457 120.200 0.001 0.000 2.529 140 E HA 0.244 4.594 4.350 0.000 0.000 0.334 140 E C -0.923 175.677 176.600 0.001 0.000 1.071 140 E CA -0.222 56.178 56.400 0.001 0.000 0.656 140 E CB -0.043 29.657 29.700 0.001 0.000 1.364 140 E HN 0.858 nan 8.360 nan 0.000 0.398 141 D N 0.000 120.401 120.400 0.001 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 0.001 0.000 0.868 141 D CB 0.000 40.801 40.800 0.001 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683