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 3gdg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPGQQATKHE SLLDQLSLKG KVVVVTGASG PKGMGIEAAR GCAEMGAAVA DATA SEQUENCE ITYASRAQGA EENVKELEKT YGIKAKAYKC QVDSYESCEK LVKDVVADFG DATA SEQUENCE QIDAFIANAG ATADSGILDG SVEAWNHVVQ VDLNGTFHCA KAVGHHFKER DATA SEQUENCE GTGSLVITAS MSGHIANFPQ EQTSYNVAKA GCIHMARSLA NEWRDFARVN DATA SEQUENCE SISPGYIDTG LSDFVPKETQ QLWHSMIPMG RDGLAKELKG AYVYFASDAS DATA SEQUENCE TYTTGADLLI DGGYTTR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 P HA 0.197 nan 4.420 nan 0.000 0.248 2 P C 0.594 177.918 177.300 0.041 0.000 1.254 2 P CA 1.238 64.358 63.100 0.032 0.000 1.252 2 P CB -0.062 31.652 31.700 0.022 0.000 1.465 3 G N 2.862 111.699 108.800 0.061 0.000 2.856 3 G HA2 -0.193 3.778 3.960 0.017 0.000 0.674 3 G HA3 -0.193 3.778 3.960 0.017 0.000 0.674 3 G C -0.621 174.307 174.900 0.047 0.000 1.519 3 G CA -0.937 44.199 45.100 0.061 0.000 0.940 3 G HN 0.618 nan 8.290 nan 0.000 0.564 4 Q N 0.112 119.935 119.800 0.038 0.000 2.286 4 Q HA 0.601 4.951 4.340 0.017 0.000 0.257 4 Q C 0.101 176.122 176.000 0.034 0.000 0.941 4 Q CA -0.350 55.467 55.803 0.024 0.000 0.912 4 Q CB 1.481 30.220 28.738 0.002 0.000 1.192 4 Q HN 0.616 nan 8.270 nan 0.000 0.410 5 Q N 1.099 120.914 119.800 0.025 0.000 2.207 5 Q HA 0.651 5.001 4.340 0.017 0.000 0.237 5 Q C -1.106 174.912 176.000 0.030 0.000 0.998 5 Q CA -0.367 55.452 55.803 0.026 0.000 0.951 5 Q CB 1.599 30.342 28.738 0.007 0.000 1.213 5 Q HN 0.812 nan 8.270 nan 0.000 0.499 6 A N 0.010 122.842 122.820 0.020 0.000 2.287 6 A HA 0.506 4.836 4.320 0.017 0.000 0.273 6 A C -0.453 177.129 177.584 -0.004 0.000 1.091 6 A CA -0.311 51.735 52.037 0.014 0.000 0.817 6 A CB 0.041 19.031 19.000 -0.017 0.000 1.069 6 A HN 0.718 nan 8.150 nan 0.000 0.492 7 T N 2.138 116.693 114.554 0.002 0.000 2.916 7 T HA 0.124 4.484 4.350 0.017 0.000 0.303 7 T C 0.933 175.608 174.700 -0.042 0.000 1.025 7 T CA -0.214 61.885 62.100 -0.002 0.000 1.142 7 T CB 0.524 69.420 68.868 0.048 0.000 0.947 7 T HN 0.547 nan 8.240 nan 0.000 0.544 8 K N 1.349 121.672 120.400 -0.128 0.000 2.486 8 K HA 0.008 4.338 4.320 0.017 0.000 0.194 8 K C 0.442 176.914 176.600 -0.213 0.000 1.033 8 K CA 0.449 56.627 56.287 -0.182 0.000 1.004 8 K CB 0.057 32.410 32.500 -0.245 0.000 0.798 8 K HN 0.608 nan 8.250 nan 0.000 0.495 9 H N 0.916 119.981 119.070 -0.007 0.000 2.580 9 H HA 0.057 4.624 4.556 0.018 0.000 0.322 9 H C 1.065 176.389 175.328 -0.006 0.000 1.082 9 H CA 0.032 56.076 56.048 -0.006 0.000 1.383 9 H CB 1.986 31.745 29.762 -0.005 0.000 1.450 9 H HN -0.015 nan 8.280 nan 0.000 0.505 10 E N 2.006 122.288 120.200 0.137 0.000 2.166 10 E HA -0.056 4.304 4.350 0.017 0.000 0.192 10 E C 0.552 177.189 176.600 0.063 0.000 0.967 10 E CA 0.251 56.693 56.400 0.070 0.000 0.840 10 E CB 0.226 29.955 29.700 0.047 0.000 0.795 10 E HN 0.444 nan 8.360 nan 0.000 0.470 11 S N 1.103 116.844 115.700 0.070 0.000 2.549 11 S HA 0.011 4.491 4.470 0.017 0.000 0.283 11 S C 1.274 175.875 174.600 0.001 0.000 1.320 11 S CA -0.373 57.839 58.200 0.020 0.000 1.058 11 S CB 0.215 63.410 63.200 -0.009 0.000 0.882 11 S HN 0.347 nan 8.310 nan 0.000 0.498 12 L N 5.475 126.697 121.223 -0.002 0.000 2.072 12 L HA 0.021 4.372 4.340 0.017 0.000 0.205 12 L C 1.857 178.712 176.870 -0.025 0.000 1.079 12 L CA 1.669 56.508 54.840 -0.003 0.000 0.752 12 L CB -0.898 41.165 42.059 0.007 0.000 0.906 12 L HN 0.818 nan 8.230 nan 0.000 0.436 13 L N -0.075 121.127 121.223 -0.035 0.000 2.191 13 L HA -0.230 4.121 4.340 0.017 0.000 0.212 13 L C 2.089 178.903 176.870 -0.094 0.000 1.103 13 L CA 1.052 55.864 54.840 -0.046 0.000 0.769 13 L CB -0.546 41.492 42.059 -0.036 0.000 0.908 13 L HN 0.262 nan 8.230 nan 0.000 0.438 14 D N -0.583 119.721 120.400 -0.161 0.000 2.194 14 D HA -0.132 4.518 4.640 0.017 0.000 0.204 14 D C 2.285 178.410 176.300 -0.291 0.000 0.964 14 D CA 0.803 54.591 54.000 -0.353 0.000 0.846 14 D CB -0.031 40.364 40.800 -0.674 0.000 0.962 14 D HN 0.389 nan 8.370 nan 0.000 0.490 15 Q N -0.056 119.669 119.800 -0.125 0.000 2.119 15 Q HA 0.009 4.359 4.340 0.017 0.000 0.201 15 Q C 2.233 178.209 176.000 -0.039 0.000 0.972 15 Q CA 0.647 56.434 55.803 -0.027 0.000 0.847 15 Q CB 0.068 28.810 28.738 0.008 0.000 0.903 15 Q HN 0.292 nan 8.270 nan 0.000 0.433 16 L N 0.186 121.382 121.223 -0.045 0.000 2.240 16 L HA 0.012 4.363 4.340 0.017 0.000 0.211 16 L C 1.299 178.149 176.870 -0.033 0.000 1.106 16 L CA -0.209 54.613 54.840 -0.030 0.000 0.793 16 L CB 0.033 42.084 42.059 -0.012 0.000 0.927 16 L HN -0.007 nan 8.230 nan 0.000 0.446 17 S N 0.156 115.825 115.700 -0.053 0.000 2.558 17 S HA 0.124 4.605 4.470 0.017 0.000 0.288 17 S C 0.466 175.052 174.600 -0.023 0.000 1.318 17 S CA -0.158 58.016 58.200 -0.043 0.000 1.056 17 S CB 0.382 63.541 63.200 -0.069 0.000 0.853 17 S HN 0.214 nan 8.310 nan 0.000 0.505 18 L N 4.127 125.344 121.223 -0.010 0.000 3.218 18 L HA 0.304 4.655 4.340 0.017 0.000 0.279 18 L C 0.214 177.094 176.870 0.017 0.000 1.287 18 L CA -0.228 54.614 54.840 0.004 0.000 1.024 18 L CB 0.137 42.195 42.059 -0.001 0.000 1.409 18 L HN 0.501 nan 8.230 nan 0.000 0.580 19 K N 0.687 121.097 120.400 0.017 0.000 2.368 19 K HA 0.356 4.687 4.320 0.017 0.000 0.282 19 K C 1.195 177.821 176.600 0.043 0.000 1.035 19 K CA 0.690 56.995 56.287 0.030 0.000 0.973 19 K CB 0.793 33.308 32.500 0.024 0.000 0.957 19 K HN 0.284 nan 8.250 nan 0.000 0.474 20 G N 2.197 111.031 108.800 0.056 0.000 2.159 20 G HA2 -0.294 3.676 3.960 0.017 0.000 0.256 20 G HA3 -0.294 3.676 3.960 0.017 0.000 0.256 20 G C -0.121 174.823 174.900 0.073 0.000 0.977 20 G CA 0.192 45.331 45.100 0.066 0.000 0.652 20 G HN 0.526 nan 8.290 nan 0.000 0.531 21 K N -0.738 119.701 120.400 0.066 0.000 2.238 21 K HA 0.746 5.076 4.320 0.017 0.000 0.239 21 K C -0.482 176.156 176.600 0.063 0.000 0.987 21 K CA -0.869 55.457 56.287 0.066 0.000 0.857 21 K CB 2.699 35.227 32.500 0.046 0.000 1.154 21 K HN 0.031 nan 8.250 nan 0.000 0.439 22 V N 1.704 121.653 119.914 0.058 0.000 2.540 22 V HA 0.433 4.563 4.120 0.017 0.000 0.302 22 V C -1.042 175.031 176.094 -0.035 0.000 1.035 22 V CA -0.841 61.450 62.300 -0.015 0.000 0.873 22 V CB 1.759 33.581 31.823 -0.002 0.000 0.992 22 V HN 0.500 nan 8.190 nan 0.000 0.428 23 V N 6.129 125.967 119.914 -0.127 0.000 2.638 23 V HA 0.720 4.850 4.120 0.017 0.000 0.306 23 V C -0.882 175.071 176.094 -0.234 0.000 1.052 23 V CA -0.257 61.977 62.300 -0.109 0.000 0.885 23 V CB 2.283 34.064 31.823 -0.070 0.000 0.999 23 V HN 0.626 nan 8.190 nan 0.000 0.424 24 V N 6.542 126.279 119.914 -0.294 0.000 2.547 24 V HA 0.659 4.790 4.120 0.017 0.000 0.299 24 V C -0.433 175.337 176.094 -0.540 0.000 1.040 24 V CA -0.494 61.518 62.300 -0.479 0.000 0.913 24 V CB 1.887 33.278 31.823 -0.721 0.000 0.992 24 V HN 0.719 nan 8.190 nan 0.000 0.449 25 V N 3.184 122.843 119.914 -0.425 0.000 2.482 25 V HA 0.244 4.375 4.120 0.017 0.000 0.295 25 V C 0.991 176.921 176.094 -0.273 0.000 1.026 25 V CA 0.079 62.173 62.300 -0.343 0.000 0.856 25 V CB 1.543 33.217 31.823 -0.249 0.000 1.001 25 V HN 1.047 nan 8.190 nan 0.000 0.424 26 T N 1.315 115.717 114.554 -0.254 0.000 2.857 26 T HA -0.025 4.335 4.350 0.017 0.000 0.266 26 T C 1.711 176.369 174.700 -0.069 0.000 1.048 26 T CA 1.228 63.249 62.100 -0.132 0.000 1.139 26 T CB -0.073 68.770 68.868 -0.041 0.000 0.874 26 T HN 0.756 nan 8.240 nan 0.000 0.455 27 G N 1.691 110.446 108.800 -0.075 0.000 2.620 27 G HA2 0.248 4.218 3.960 0.017 0.000 0.180 27 G HA3 0.248 4.218 3.960 0.017 0.000 0.180 27 G C 1.236 176.118 174.900 -0.031 0.000 1.545 27 G CA 0.831 45.906 45.100 -0.041 0.000 0.866 27 G HN 1.407 nan 8.290 nan 0.000 0.432 28 A N -1.091 121.701 122.820 -0.046 0.000 2.681 28 A HA -0.158 4.172 4.320 0.017 0.000 0.304 28 A C 1.843 179.437 177.584 0.017 0.000 1.516 28 A CA 2.135 54.157 52.037 -0.024 0.000 0.837 28 A CB -1.643 17.329 19.000 -0.046 0.000 0.998 28 A HN 1.701 nan 8.150 nan 0.000 0.466 29 S N -1.716 114.002 115.700 0.029 0.000 2.524 29 S HA 0.466 4.946 4.470 0.017 0.000 0.222 29 S C 1.078 175.694 174.600 0.027 0.000 1.040 29 S CA 1.158 59.388 58.200 0.050 0.000 0.915 29 S CB 0.068 63.317 63.200 0.082 0.000 0.831 29 S HN 1.780 nan 8.310 nan 0.000 0.492 30 G N 1.166 109.978 108.800 0.020 0.000 2.552 30 G HA2 0.569 4.539 3.960 0.017 0.000 0.318 30 G HA3 0.569 4.539 3.960 0.017 0.000 0.318 30 G C -2.245 172.665 174.900 0.016 0.000 1.240 30 G CA -1.423 43.686 45.100 0.014 0.000 1.002 30 G HN 0.186 nan 8.290 nan 0.000 0.493 31 P HA 0.156 nan 4.420 nan 0.000 0.222 31 P C 0.432 177.750 177.300 0.030 0.000 1.157 31 P CA 0.946 64.059 63.100 0.023 0.000 0.816 31 P CB 0.295 32.007 31.700 0.020 0.000 0.813 32 K N -0.874 119.544 120.400 0.030 0.000 3.165 32 K HA 0.484 4.815 4.320 0.017 0.000 0.206 32 K C 0.514 177.138 176.600 0.039 0.000 1.123 32 K CA -0.429 55.881 56.287 0.038 0.000 0.978 32 K CB 0.950 33.474 32.500 0.041 0.000 0.749 32 K HN -0.095 nan 8.250 nan 0.000 0.454 33 G N 0.370 109.189 108.800 0.032 0.000 2.522 33 G HA2 0.244 4.215 3.960 0.017 0.000 0.304 33 G HA3 0.244 4.215 3.960 0.017 0.000 0.304 33 G C 0.731 175.653 174.900 0.037 0.000 1.210 33 G CA -0.766 44.353 45.100 0.032 0.000 0.960 33 G HN 0.092 nan 8.290 nan 0.000 0.497 34 M N 0.348 119.979 119.600 0.051 0.000 2.175 34 M HA -0.026 4.464 4.480 0.017 0.000 0.264 34 M C 2.729 179.010 176.300 -0.032 0.000 1.063 34 M CA 1.672 57.021 55.300 0.081 0.000 1.119 34 M CB -0.429 32.258 32.600 0.145 0.000 1.377 34 M HN 0.671 nan 8.290 nan 0.000 0.415 35 G N 0.840 109.606 108.800 -0.057 0.000 2.480 35 G HA2 -0.257 3.713 3.960 0.017 0.000 0.216 35 G HA3 -0.257 3.713 3.960 0.017 0.000 0.216 35 G C 1.335 176.160 174.900 -0.125 0.000 1.200 35 G CA 0.880 45.904 45.100 -0.126 0.000 0.782 35 G HN 0.371 nan 8.290 nan 0.000 0.554 36 I N 0.615 121.152 120.570 -0.055 0.000 2.361 36 I HA -0.034 4.147 4.170 0.017 0.000 0.251 36 I C 2.352 178.450 176.117 -0.031 0.000 1.133 36 I CA 1.037 62.317 61.300 -0.033 0.000 1.413 36 I CB -0.127 37.877 38.000 0.005 0.000 1.073 36 I HN 0.062 nan 8.210 nan 0.000 0.424 37 E N 0.566 120.755 120.200 -0.019 0.000 2.150 37 E HA -0.091 4.269 4.350 0.017 0.000 0.193 37 E C 2.249 178.830 176.600 -0.032 0.000 0.985 37 E CA 1.115 57.522 56.400 0.011 0.000 0.814 37 E CB -0.377 29.360 29.700 0.062 0.000 0.752 37 E HN 0.589 nan 8.360 nan 0.000 0.466 38 A N 1.289 124.016 122.820 -0.156 0.000 1.873 38 A HA -0.025 4.306 4.320 0.017 0.000 0.215 38 A C 2.411 179.886 177.584 -0.183 0.000 1.186 38 A CA 1.831 53.696 52.037 -0.288 0.000 0.616 38 A CB -0.561 17.976 19.000 -0.772 0.000 0.823 38 A HN 0.257 nan 8.150 nan 0.000 0.442 39 A N -0.217 122.501 122.820 -0.169 0.000 1.877 39 A HA -0.174 4.156 4.320 0.017 0.000 0.216 39 A C 2.213 179.703 177.584 -0.157 0.000 1.186 39 A CA 1.694 53.648 52.037 -0.138 0.000 0.620 39 A CB -0.514 18.428 19.000 -0.097 0.000 0.822 39 A HN 0.527 nan 8.150 nan 0.000 0.443 40 R N -0.941 119.485 120.500 -0.123 0.000 2.115 40 R HA -0.176 4.174 4.340 0.017 0.000 0.239 40 R C 2.413 178.494 176.300 -0.365 0.000 1.133 40 R CA 1.713 57.697 56.100 -0.193 0.000 0.935 40 R CB -0.879 29.426 30.300 0.008 0.000 0.853 40 R HN 0.549 nan 8.270 nan 0.000 0.433 41 G N 0.073 108.774 108.800 -0.166 0.000 2.459 41 G HA2 -0.304 3.667 3.960 0.017 0.000 0.217 41 G HA3 -0.304 3.667 3.960 0.017 0.000 0.217 41 G C 1.553 176.354 174.900 -0.165 0.000 1.183 41 G CA 1.109 46.132 45.100 -0.128 0.000 0.776 41 G HN 0.406 nan 8.290 nan 0.000 0.552 42 C N 0.955 120.174 119.300 -0.135 0.000 2.401 42 C HA 0.074 4.545 4.460 0.017 0.000 0.276 42 C C 3.550 178.443 174.990 -0.161 0.000 1.233 42 C CA 0.989 59.941 59.018 -0.111 0.000 1.753 42 C CB -1.013 26.673 27.740 -0.090 0.000 2.029 42 C HN 0.578 nan 8.230 nan 0.000 0.478 43 A N -0.056 122.595 122.820 -0.281 0.000 1.969 43 A HA -0.214 4.116 4.320 0.017 0.000 0.218 43 A C 2.089 179.454 177.584 -0.365 0.000 1.169 43 A CA 1.792 53.636 52.037 -0.322 0.000 0.635 43 A CB -0.642 18.081 19.000 -0.462 0.000 0.810 43 A HN 0.730 nan 8.150 nan 0.000 0.445 44 E N -0.927 118.955 120.200 -0.531 0.000 2.204 44 E HA -0.139 4.221 4.350 0.017 0.000 0.194 44 E C 1.379 177.945 176.600 -0.058 0.000 0.989 44 E CA 1.022 57.281 56.400 -0.236 0.000 0.824 44 E CB -0.074 29.528 29.700 -0.163 0.000 0.756 44 E HN 0.445 nan 8.360 nan 0.000 0.477 45 M N -0.651 118.903 119.600 -0.077 0.000 2.561 45 M HA 0.166 4.657 4.480 0.017 0.000 0.238 45 M C 1.171 177.462 176.300 -0.015 0.000 1.131 45 M CA 0.975 56.256 55.300 -0.032 0.000 1.046 45 M CB 0.359 32.940 32.600 -0.031 0.000 1.532 45 M HN 0.287 nan 8.290 nan 0.000 0.497 46 G N 0.939 109.731 108.800 -0.012 0.000 2.140 46 G HA2 -0.080 3.890 3.960 0.017 0.000 0.211 46 G HA3 -0.080 3.890 3.960 0.017 0.000 0.211 46 G C 0.071 174.983 174.900 0.021 0.000 1.013 46 G CA 0.137 45.247 45.100 0.016 0.000 0.705 46 G HN 0.751 nan 8.290 nan 0.000 0.508 47 A N -0.310 122.511 122.820 0.001 0.000 2.312 47 A HA 0.988 5.318 4.320 0.017 0.000 0.328 47 A C 0.685 178.289 177.584 0.032 0.000 1.158 47 A CA 0.498 52.542 52.037 0.013 0.000 0.821 47 A CB 1.175 20.167 19.000 -0.014 0.000 1.170 47 A HN 2.076 nan 8.150 nan 0.000 0.490 48 A N 1.357 124.222 122.820 0.076 0.000 2.440 48 A HA 0.547 4.877 4.320 0.017 0.000 0.251 48 A C -0.213 177.360 177.584 -0.019 0.000 1.089 48 A CA -0.105 52.026 52.037 0.157 0.000 0.779 48 A CB -0.018 19.200 19.000 0.363 0.000 1.022 48 A HN 1.119 nan 8.150 nan 0.000 0.492 49 V N 1.690 121.595 119.914 -0.015 0.000 2.540 49 V HA 0.672 4.803 4.120 0.017 0.000 0.302 49 V C 0.377 176.370 176.094 -0.168 0.000 1.035 49 V CA -0.285 61.931 62.300 -0.141 0.000 0.873 49 V CB 1.518 33.298 31.823 -0.071 0.000 0.992 49 V HN 1.201 nan 8.190 nan 0.000 0.428 50 A N 6.120 128.762 122.820 -0.296 0.000 2.330 50 A HA 0.970 5.301 4.320 0.017 0.000 0.327 50 A C -0.609 176.946 177.584 -0.047 0.000 1.155 50 A CA -0.557 51.414 52.037 -0.111 0.000 0.803 50 A CB 0.912 19.768 19.000 -0.240 0.000 1.208 50 A HN 1.059 nan 8.150 nan 0.000 0.477 51 I N -0.336 120.282 120.570 0.080 0.000 2.730 51 I HA 0.855 5.035 4.170 0.017 0.000 0.298 51 I C -0.169 176.014 176.117 0.110 0.000 1.089 51 I CA -0.578 60.741 61.300 0.031 0.000 1.041 51 I CB 2.541 40.551 38.000 0.016 0.000 1.235 51 I HN 0.590 nan 8.210 nan 0.000 0.423 52 T N 1.507 116.087 114.554 0.043 0.000 2.932 52 T HA 0.727 5.088 4.350 0.017 0.000 0.289 52 T C -0.852 173.901 174.700 0.090 0.000 1.039 52 T CA -0.561 61.563 62.100 0.040 0.000 1.024 52 T CB 1.617 70.446 68.868 -0.064 0.000 1.090 52 T HN 0.760 nan 8.240 nan 0.000 0.496 53 Y N -0.402 119.911 120.300 0.022 0.000 2.536 53 Y HA 0.843 5.403 4.550 0.017 0.000 0.347 53 Y C 0.876 176.789 175.900 0.022 0.000 1.000 53 Y CA -1.221 56.887 58.100 0.014 0.000 1.051 53 Y CB 1.164 39.629 38.460 0.009 0.000 1.259 53 Y HN 0.730 nan 8.280 nan 0.000 0.468 54 A N 1.314 124.200 122.820 0.110 0.000 1.850 54 A HA 0.046 4.377 4.320 0.017 0.000 0.212 54 A C 1.893 179.531 177.584 0.089 0.000 1.208 54 A CA 2.117 54.177 52.037 0.039 0.000 0.609 54 A CB -1.004 18.034 19.000 0.063 0.000 0.860 54 A HN 0.999 nan 8.150 nan 0.000 0.448 55 S N -1.947 113.883 115.700 0.217 0.000 2.882 55 S HA 0.207 4.687 4.470 0.017 0.000 0.258 55 S C 0.439 175.204 174.600 0.274 0.000 1.081 55 S CA -0.453 57.876 58.200 0.216 0.000 0.886 55 S CB 0.200 63.470 63.200 0.116 0.000 0.855 55 S HN 0.384 nan 8.310 nan 0.000 0.467 56 R N 1.671 122.296 120.500 0.209 0.000 2.239 56 R HA 0.619 4.970 4.340 0.017 0.000 0.332 56 R C 0.783 176.947 176.300 -0.227 0.000 0.988 56 R CA 0.360 56.472 56.100 0.019 0.000 0.859 56 R CB 1.264 31.565 30.300 0.002 0.000 1.148 56 R HN 0.365 nan 8.270 nan 0.000 0.482 57 A N 3.018 125.410 122.820 -0.714 0.000 2.015 57 A HA -0.202 4.129 4.320 0.017 0.000 0.219 57 A C 1.827 179.110 177.584 -0.501 0.000 1.163 57 A CA 1.023 52.314 52.037 -1.243 0.000 0.646 57 A CB -0.031 18.189 19.000 -1.300 0.000 0.806 57 A HN 0.651 nan 8.150 nan 0.000 0.448 58 Q N -0.224 119.404 119.800 -0.287 0.000 1.991 58 Q HA -0.227 4.124 4.340 0.017 0.000 0.213 58 Q C 2.129 178.056 176.000 -0.121 0.000 1.022 58 Q CA 2.515 58.221 55.803 -0.161 0.000 0.877 58 Q CB -1.133 27.545 28.738 -0.101 0.000 0.970 58 Q HN 0.627 nan 8.270 nan 0.000 0.414 59 G N -0.563 108.182 108.800 -0.092 0.000 2.450 59 G HA2 -0.188 3.782 3.960 0.017 0.000 0.220 59 G HA3 -0.188 3.782 3.960 0.017 0.000 0.220 59 G C 1.386 176.261 174.900 -0.042 0.000 1.130 59 G CA 0.999 46.070 45.100 -0.049 0.000 0.760 59 G HN 0.482 nan 8.290 nan 0.000 0.557 60 A N 0.285 123.064 122.820 -0.069 0.000 1.968 60 A HA 0.107 4.437 4.320 0.017 0.000 0.217 60 A C 2.229 179.785 177.584 -0.046 0.000 1.169 60 A CA 1.538 53.560 52.037 -0.026 0.000 0.638 60 A CB -0.123 18.898 19.000 0.034 0.000 0.812 60 A HN 0.268 nan 8.150 nan 0.000 0.446 61 E N 0.282 120.423 120.200 -0.099 0.000 2.112 61 E HA -0.124 4.237 4.350 0.017 0.000 0.190 61 E C 1.692 178.265 176.600 -0.044 0.000 0.979 61 E CA 1.039 57.392 56.400 -0.078 0.000 0.814 61 E CB -0.299 29.338 29.700 -0.105 0.000 0.762 61 E HN 0.765 nan 8.360 nan 0.000 0.460 62 E N 0.569 120.745 120.200 -0.041 0.000 2.274 62 E HA -0.078 4.282 4.350 0.017 0.000 0.194 62 E C 1.690 178.287 176.600 -0.005 0.000 0.996 62 E CA 0.482 56.868 56.400 -0.022 0.000 0.840 62 E CB -0.080 29.607 29.700 -0.022 0.000 0.772 62 E HN 0.304 nan 8.360 nan 0.000 0.491 63 N N -0.173 118.527 118.700 0.001 0.000 2.207 63 N HA -0.093 4.657 4.740 0.017 0.000 0.182 63 N C 1.811 177.341 175.510 0.034 0.000 1.020 63 N CA 0.534 53.598 53.050 0.022 0.000 0.858 63 N CB 0.255 38.756 38.487 0.024 0.000 0.991 63 N HN -0.080 nan 8.380 nan 0.000 0.427 64 V N 2.143 122.071 119.914 0.024 0.000 2.392 64 V HA -0.236 3.894 4.120 0.017 0.000 0.249 64 V C 2.174 178.289 176.094 0.035 0.000 1.059 64 V CA 1.501 63.821 62.300 0.034 0.000 1.051 64 V CB -0.383 31.450 31.823 0.017 0.000 0.658 64 V HN 0.272 nan 8.190 nan 0.000 0.455 65 K N -0.009 120.401 120.400 0.016 0.000 2.057 65 K HA -0.190 4.140 4.320 0.017 0.000 0.206 65 K C 2.122 178.733 176.600 0.017 0.000 1.050 65 K CA 1.650 57.944 56.287 0.010 0.000 0.935 65 K CB -0.343 32.154 32.500 -0.004 0.000 0.715 65 K HN 0.664 nan 8.250 nan 0.000 0.439 66 E N 0.999 121.212 120.200 0.023 0.000 2.077 66 E HA -0.128 4.232 4.350 0.017 0.000 0.193 66 E C 2.095 178.729 176.600 0.056 0.000 0.989 66 E CA 0.728 57.141 56.400 0.022 0.000 0.800 66 E CB 0.010 29.728 29.700 0.030 0.000 0.746 66 E HN 0.157 nan 8.360 nan 0.000 0.452 67 L N 0.561 121.857 121.223 0.121 0.000 2.093 67 L HA -0.158 4.192 4.340 0.017 0.000 0.208 67 L C 2.471 179.464 176.870 0.205 0.000 1.085 67 L CA 1.273 56.259 54.840 0.243 0.000 0.755 67 L CB -0.401 41.764 42.059 0.176 0.000 0.904 67 L HN 0.216 nan 8.230 nan 0.000 0.435 68 E N 0.331 120.597 120.200 0.109 0.000 2.015 68 E HA -0.195 4.165 4.350 0.017 0.000 0.191 68 E C 2.200 178.829 176.600 0.048 0.000 0.991 68 E CA 1.087 57.537 56.400 0.083 0.000 0.802 68 E CB 0.030 29.761 29.700 0.052 0.000 0.759 68 E HN 0.417 nan 8.360 nan 0.000 0.447 69 K N 0.313 120.720 120.400 0.011 0.000 2.009 69 K HA -0.158 4.173 4.320 0.017 0.000 0.210 69 K C 2.567 179.125 176.600 -0.071 0.000 1.049 69 K CA 2.014 58.287 56.287 -0.024 0.000 0.929 69 K CB -0.513 31.968 32.500 -0.031 0.000 0.714 69 K HN 0.238 nan 8.250 nan 0.000 0.440 70 T N -1.261 113.204 114.554 -0.149 0.000 2.777 70 T HA -0.162 4.198 4.350 0.017 0.000 0.266 70 T C 1.684 176.121 174.700 -0.439 0.000 1.040 70 T CA 1.111 63.001 62.100 -0.351 0.000 1.141 70 T CB -0.328 68.198 68.868 -0.569 0.000 0.868 70 T HN 0.194 nan 8.240 nan 0.000 0.444 71 Y N 1.388 121.697 120.300 0.015 0.000 2.449 71 Y HA 0.509 5.067 4.550 0.014 0.000 0.254 71 Y C 1.781 177.692 175.900 0.020 0.000 1.140 71 Y CA -0.798 57.312 58.100 0.017 0.000 1.272 71 Y CB -0.209 38.262 38.460 0.019 0.000 1.114 71 Y HN 0.407 nan 8.280 nan 0.000 0.525 72 G N 2.122 110.992 108.800 0.116 0.000 2.370 72 G HA2 -0.201 3.770 3.960 0.017 0.000 0.293 72 G HA3 -0.201 3.770 3.960 0.017 0.000 0.293 72 G C -0.463 174.498 174.900 0.102 0.000 0.992 72 G CA 0.703 45.853 45.100 0.084 0.000 1.247 72 G HN 0.420 nan 8.290 nan 0.000 0.505 73 I N -3.735 116.905 120.570 0.117 0.000 3.006 73 I HA 0.717 4.898 4.170 0.017 0.000 0.306 73 I C -0.398 175.789 176.117 0.117 0.000 1.250 73 I CA -2.448 58.918 61.300 0.111 0.000 0.996 73 I CB 1.294 39.362 38.000 0.113 0.000 1.261 73 I HN -0.100 nan 8.210 nan 0.000 0.442 74 K N 2.304 122.784 120.400 0.133 0.000 2.412 74 K HA 0.719 5.050 4.320 0.017 0.000 0.281 74 K C -0.564 176.193 176.600 0.263 0.000 1.027 74 K CA 0.135 56.517 56.287 0.159 0.000 0.989 74 K CB 0.868 33.453 32.500 0.141 0.000 0.935 74 K HN 0.967 nan 8.250 nan 0.000 0.475 75 A N 3.485 126.438 122.820 0.222 0.000 2.549 75 A HA 0.651 4.982 4.320 0.017 0.000 0.297 75 A C -1.110 176.602 177.584 0.214 0.000 1.061 75 A CA -0.726 51.461 52.037 0.250 0.000 0.690 75 A CB 1.570 20.653 19.000 0.139 0.000 1.287 75 A HN 0.607 nan 8.150 nan 0.000 0.402 76 K N 0.431 120.982 120.400 0.252 0.000 2.532 76 K HA 0.754 5.085 4.320 0.017 0.000 0.265 76 K C -0.979 175.589 176.600 -0.053 0.000 0.948 76 K CA -0.248 56.072 56.287 0.057 0.000 0.842 76 K CB 2.261 34.784 32.500 0.038 0.000 1.392 76 K HN 1.333 nan 8.250 nan 0.000 0.436 77 A N 2.269 124.979 122.820 -0.183 0.000 2.324 77 A HA 0.739 5.070 4.320 0.017 0.000 0.330 77 A C -1.635 175.816 177.584 -0.223 0.000 1.165 77 A CA -0.358 51.647 52.037 -0.054 0.000 0.813 77 A CB 0.355 19.394 19.000 0.065 0.000 1.197 77 A HN 0.582 nan 8.150 nan 0.000 0.484 78 Y N 0.080 120.469 120.300 0.148 0.000 2.581 78 Y HA 0.511 5.071 4.550 0.017 0.000 0.345 78 Y C 0.194 175.883 175.900 -0.351 0.000 1.036 78 Y CA -0.789 57.318 58.100 0.011 0.000 1.042 78 Y CB 2.000 40.438 38.460 -0.036 0.000 1.289 78 Y HN 0.732 nan 8.280 nan 0.000 0.471 79 K N 1.041 121.232 120.400 -0.349 0.000 2.144 79 K HA 0.696 5.026 4.320 0.017 0.000 0.270 79 K C -1.459 174.937 176.600 -0.340 0.000 1.005 79 K CA -0.245 55.570 56.287 -0.787 0.000 0.932 79 K CB 0.963 33.160 32.500 -0.505 0.000 1.021 79 K HN 0.760 nan 8.250 nan 0.000 0.462 80 C N 3.369 122.483 119.300 -0.310 0.000 2.989 80 C HA 0.253 4.723 4.460 0.017 0.000 0.397 80 C C -1.845 173.088 174.990 -0.094 0.000 1.022 80 C CA -0.519 58.410 59.018 -0.148 0.000 1.232 80 C CB 1.369 29.050 27.740 -0.097 0.000 1.638 80 C HN 0.915 nan 8.230 nan 0.000 0.534 81 Q N 4.049 123.819 119.800 -0.051 0.000 2.454 81 Q HA 0.216 4.566 4.340 0.017 0.000 0.255 81 Q C 1.098 177.116 176.000 0.031 0.000 1.034 81 Q CA -0.297 55.504 55.803 -0.003 0.000 0.736 81 Q CB 1.835 30.577 28.738 0.007 0.000 1.210 81 Q HN 0.895 nan 8.270 nan 0.000 0.500 82 V N -0.411 119.530 119.914 0.045 0.000 2.660 82 V HA -0.266 3.865 4.120 0.017 0.000 0.257 82 V C 1.340 177.545 176.094 0.186 0.000 1.088 82 V CA 2.244 64.597 62.300 0.088 0.000 1.106 82 V CB -0.421 31.435 31.823 0.055 0.000 0.686 82 V HN 0.709 nan 8.190 nan 0.000 0.481 83 D N 0.624 121.112 120.400 0.146 0.000 2.355 83 D HA 0.023 4.674 4.640 0.017 0.000 0.218 83 D C 1.142 177.611 176.300 0.282 0.000 1.004 83 D CA 0.904 55.021 54.000 0.194 0.000 0.880 83 D CB 0.149 41.008 40.800 0.098 0.000 0.911 83 D HN 0.592 nan 8.370 nan 0.000 0.528 84 S N -0.622 115.186 115.700 0.179 0.000 2.498 84 S HA 0.225 4.706 4.470 0.017 0.000 0.317 84 S C 0.063 174.575 174.600 -0.147 0.000 1.090 84 S CA -0.818 57.403 58.200 0.035 0.000 1.089 84 S CB 0.892 64.097 63.200 0.007 0.000 0.997 84 S HN 0.132 nan 8.310 nan 0.000 0.470 85 Y N 4.883 124.885 120.300 -0.498 0.000 2.263 85 Y HA -0.050 4.511 4.550 0.018 0.000 0.292 85 Y C 2.261 178.003 175.900 -0.263 0.000 1.130 85 Y CA 2.272 60.010 58.100 -0.603 0.000 1.179 85 Y CB -0.046 38.030 38.460 -0.639 0.000 0.998 85 Y HN 0.893 nan 8.280 nan 0.000 0.532 86 E N -1.085 118.997 120.200 -0.197 0.000 2.077 86 E HA -0.224 4.137 4.350 0.017 0.000 0.193 86 E C 2.340 178.804 176.600 -0.228 0.000 0.989 86 E CA 1.523 57.816 56.400 -0.178 0.000 0.800 86 E CB -0.812 28.855 29.700 -0.055 0.000 0.746 86 E HN 0.386 nan 8.360 nan 0.000 0.452 87 S N 0.126 115.719 115.700 -0.180 0.000 2.382 87 S HA -0.116 4.364 4.470 0.017 0.000 0.228 87 S C 2.076 176.562 174.600 -0.190 0.000 1.027 87 S CA 1.255 59.367 58.200 -0.146 0.000 0.991 87 S CB -0.417 62.729 63.200 -0.091 0.000 0.823 87 S HN 0.524 nan 8.310 nan 0.000 0.469 88 C N 1.325 120.464 119.300 -0.267 0.000 2.464 88 C HA 0.176 4.647 4.460 0.017 0.000 0.278 88 C C 2.671 177.446 174.990 -0.359 0.000 1.375 88 C CA 0.033 58.892 59.018 -0.265 0.000 1.761 88 C CB -1.089 26.493 27.740 -0.264 0.000 1.944 88 C HN 0.616 nan 8.230 nan 0.000 0.509 89 E N 1.299 121.192 120.200 -0.511 0.000 2.072 89 E HA -0.160 4.200 4.350 0.017 0.000 0.190 89 E C 2.180 178.626 176.600 -0.257 0.000 0.982 89 E CA 0.905 57.043 56.400 -0.436 0.000 0.803 89 E CB -0.225 29.192 29.700 -0.471 0.000 0.755 89 E HN 0.598 nan 8.360 nan 0.000 0.453 90 K N 0.564 120.834 120.400 -0.217 0.000 2.097 90 K HA -0.164 4.167 4.320 0.017 0.000 0.206 90 K C 2.306 178.807 176.600 -0.164 0.000 1.049 90 K CA 0.744 56.941 56.287 -0.150 0.000 0.933 90 K CB -0.121 32.313 32.500 -0.110 0.000 0.717 90 K HN -0.004 nan 8.250 nan 0.000 0.442 91 L N 0.756 121.869 121.223 -0.184 0.000 1.989 91 L HA -0.166 4.184 4.340 0.017 0.000 0.211 91 L C 1.971 178.679 176.870 -0.269 0.000 1.071 91 L CA 1.605 56.309 54.840 -0.226 0.000 0.749 91 L CB -0.570 41.400 42.059 -0.149 0.000 0.890 91 L HN -0.017 nan 8.230 nan 0.000 0.431 92 V N -0.253 119.541 119.914 -0.201 0.000 2.343 92 V HA -0.290 3.840 4.120 0.017 0.000 0.247 92 V C 2.598 178.545 176.094 -0.244 0.000 1.051 92 V CA 2.087 64.260 62.300 -0.211 0.000 1.036 92 V CB -0.747 30.954 31.823 -0.202 0.000 0.654 92 V HN 0.461 nan 8.190 nan 0.000 0.451 93 K N -0.103 120.176 120.400 -0.201 0.000 2.026 93 K HA -0.168 4.163 4.320 0.017 0.000 0.208 93 K C 1.951 178.469 176.600 -0.136 0.000 1.048 93 K CA 1.710 57.901 56.287 -0.159 0.000 0.929 93 K CB -0.319 32.109 32.500 -0.120 0.000 0.713 93 K HN 0.471 nan 8.250 nan 0.000 0.439 94 D N 0.542 120.855 120.400 -0.145 0.000 2.117 94 D HA -0.124 4.526 4.640 0.017 0.000 0.197 94 D C 2.047 178.282 176.300 -0.108 0.000 0.987 94 D CA 0.939 54.890 54.000 -0.082 0.000 0.829 94 D CB -0.263 40.526 40.800 -0.019 0.000 0.961 94 D HN -0.053 nan 8.370 nan 0.000 0.460 95 V N 1.131 120.844 119.914 -0.335 0.000 2.261 95 V HA -0.216 3.914 4.120 0.017 0.000 0.246 95 V C 2.760 178.881 176.094 0.045 0.000 1.047 95 V CA 1.132 63.315 62.300 -0.196 0.000 1.015 95 V CB -0.561 31.032 31.823 -0.384 0.000 0.642 95 V HN 0.042 nan 8.190 nan 0.000 0.446 96 V N 0.408 120.255 119.914 -0.112 0.000 2.453 96 V HA -0.288 3.843 4.120 0.017 0.000 0.252 96 V C 2.615 178.712 176.094 0.005 0.000 1.068 96 V CA 2.050 64.289 62.300 -0.101 0.000 1.070 96 V CB -1.197 30.453 31.823 -0.289 0.000 0.664 96 V HN 0.574 nan 8.190 nan 0.000 0.461 97 A N -0.714 122.106 122.820 -0.001 0.000 1.968 97 A HA -0.165 4.166 4.320 0.017 0.000 0.217 97 A C 2.034 179.638 177.584 0.033 0.000 1.169 97 A CA 1.641 53.687 52.037 0.015 0.000 0.638 97 A CB -0.329 18.674 19.000 0.005 0.000 0.812 97 A HN 0.535 nan 8.150 nan 0.000 0.446 98 D N -1.544 118.904 120.400 0.079 0.000 2.216 98 D HA 0.065 4.715 4.640 0.017 0.000 0.208 98 D C 0.958 177.162 176.300 -0.161 0.000 0.960 98 D CA 0.913 54.905 54.000 -0.013 0.000 0.861 98 D CB -0.055 40.793 40.800 0.080 0.000 0.985 98 D HN 0.500 nan 8.370 nan 0.000 0.493 99 F N -0.396 119.580 119.950 0.045 0.000 2.704 99 F HA 0.253 4.790 4.527 0.017 0.000 0.304 99 F C 1.907 177.731 175.800 0.041 0.000 1.094 99 F CA 0.281 58.309 58.000 0.047 0.000 1.275 99 F CB 0.911 39.943 39.000 0.052 0.000 1.073 99 F HN 0.008 nan 8.300 nan 0.000 0.586 100 G N 0.669 109.574 108.800 0.175 0.000 2.234 100 G HA2 -0.253 3.717 3.960 0.017 0.000 0.260 100 G HA3 -0.253 3.717 3.960 0.017 0.000 0.260 100 G C 0.141 175.137 174.900 0.159 0.000 0.987 100 G CA 0.515 45.692 45.100 0.127 0.000 0.625 100 G HN 0.494 nan 8.290 nan 0.000 0.532 101 Q N -1.607 118.312 119.800 0.197 0.000 2.973 101 Q HA 0.679 5.030 4.340 0.017 0.000 0.313 101 Q C -1.676 174.501 176.000 0.294 0.000 0.860 101 Q CA -1.130 54.857 55.803 0.307 0.000 0.780 101 Q CB 0.870 29.776 28.738 0.281 0.000 1.485 101 Q HN 0.623 nan 8.270 nan 0.000 0.453 102 I N 1.254 122.172 120.570 0.580 0.000 2.563 102 I HA 0.241 4.421 4.170 0.017 0.000 0.285 102 I C -0.530 175.892 176.117 0.509 0.000 1.123 102 I CA -0.597 60.934 61.300 0.384 0.000 1.059 102 I CB 1.879 40.058 38.000 0.300 0.000 1.229 102 I HN 0.688 nan 8.210 nan 0.000 0.442 103 D N 4.287 124.875 120.400 0.315 0.000 2.201 103 D HA 0.169 4.820 4.640 0.017 0.000 0.209 103 D C 0.679 177.119 176.300 0.235 0.000 0.961 103 D CA 0.768 54.896 54.000 0.214 0.000 0.861 103 D CB 0.883 41.739 40.800 0.094 0.000 0.997 103 D HN 0.537 nan 8.370 nan 0.000 0.486 104 A N 0.120 123.119 122.820 0.299 0.000 2.475 104 A HA 0.585 4.916 4.320 0.017 0.000 0.301 104 A C -1.755 176.064 177.584 0.391 0.000 1.059 104 A CA -0.551 51.696 52.037 0.351 0.000 0.710 104 A CB 1.730 20.836 19.000 0.176 0.000 1.288 104 A HN 0.072 nan 8.150 nan 0.000 0.408 105 F N 1.645 121.776 119.950 0.302 0.000 2.518 105 F HA 0.694 5.232 4.527 0.018 0.000 0.323 105 F C -1.286 174.589 175.800 0.125 0.000 1.129 105 F CA -0.686 57.400 58.000 0.143 0.000 0.920 105 F CB 1.619 40.668 39.000 0.083 0.000 1.160 105 F HN 0.338 nan 8.300 nan 0.000 0.440 106 I N 5.925 126.515 120.570 0.034 0.000 2.405 106 I HA 0.467 4.647 4.170 0.017 0.000 0.280 106 I C -0.073 176.088 176.117 0.073 0.000 1.027 106 I CA -0.364 60.997 61.300 0.102 0.000 1.161 106 I CB 1.178 39.133 38.000 -0.074 0.000 1.300 106 I HN 0.605 nan 8.210 nan 0.000 0.463 107 A N 4.784 127.783 122.820 0.297 0.000 2.304 107 A HA 0.814 5.144 4.320 0.017 0.000 0.301 107 A C -0.181 177.485 177.584 0.136 0.000 1.132 107 A CA -0.330 51.870 52.037 0.272 0.000 0.819 107 A CB 0.595 19.798 19.000 0.339 0.000 1.094 107 A HN 0.595 nan 8.150 nan 0.000 0.492 108 N N -0.072 118.680 118.700 0.087 0.000 2.572 108 N HA 0.516 5.267 4.740 0.017 0.000 0.287 108 N C -1.254 174.280 175.510 0.042 0.000 1.136 108 N CA 0.167 53.254 53.050 0.061 0.000 0.900 108 N CB 1.776 40.291 38.487 0.046 0.000 1.484 108 N HN 0.833 nan 8.380 nan 0.000 0.526 109 A N 1.755 124.591 122.820 0.026 0.000 2.273 109 A HA 0.688 5.018 4.320 0.017 0.000 0.315 109 A C 0.782 178.384 177.584 0.030 0.000 1.256 109 A CA -0.278 51.764 52.037 0.008 0.000 0.851 109 A CB 0.468 19.448 19.000 -0.032 0.000 1.172 109 A HN 0.646 nan 8.150 nan 0.000 0.508 110 G N 1.606 110.438 108.800 0.054 0.000 3.899 110 G HA2 0.468 4.439 3.960 0.017 0.000 0.293 110 G HA3 0.468 4.439 3.960 0.017 0.000 0.293 110 G C 0.530 175.495 174.900 0.109 0.000 1.054 110 G CA 0.599 45.763 45.100 0.107 0.000 0.846 110 G HN 1.191 nan 8.290 nan 0.000 0.525 111 A N 1.115 123.982 122.820 0.078 0.000 2.511 111 A HA 0.566 4.896 4.320 0.017 0.000 0.242 111 A C 0.949 178.603 177.584 0.117 0.000 1.069 111 A CA 0.622 52.697 52.037 0.063 0.000 0.763 111 A CB 0.103 19.077 19.000 -0.043 0.000 1.001 111 A HN 0.640 nan 8.150 nan 0.000 0.498 112 T N -0.656 113.920 114.554 0.037 0.000 2.950 112 T HA 0.767 5.128 4.350 0.017 0.000 0.288 112 T C -0.085 174.623 174.700 0.015 0.000 1.035 112 T CA -0.146 61.904 62.100 -0.084 0.000 1.028 112 T CB 1.682 70.427 68.868 -0.206 0.000 1.109 112 T HN 1.512 nan 8.240 nan 0.000 0.514 113 A N 1.190 124.006 122.820 -0.006 0.000 2.306 113 A HA 0.656 4.986 4.320 0.017 0.000 0.330 113 A C 0.063 177.670 177.584 0.038 0.000 1.146 113 A CA -0.763 51.311 52.037 0.061 0.000 0.827 113 A CB 0.688 19.749 19.000 0.101 0.000 1.178 113 A HN 0.952 nan 8.150 nan 0.000 0.490 114 D N -0.626 119.813 120.400 0.065 0.000 2.696 114 D HA 0.362 5.012 4.640 0.017 0.000 0.269 114 D C -0.043 176.297 176.300 0.067 0.000 1.319 114 D CA 0.376 54.410 54.000 0.056 0.000 0.826 114 D CB -0.199 40.632 40.800 0.051 0.000 1.086 114 D HN 0.660 nan 8.370 nan 0.000 0.481 115 S N -2.477 113.272 115.700 0.083 0.000 2.660 115 S HA 0.646 5.126 4.470 0.017 0.000 0.264 115 S C -0.006 174.661 174.600 0.110 0.000 1.131 115 S CA -0.783 57.468 58.200 0.086 0.000 0.846 115 S CB 0.519 63.767 63.200 0.081 0.000 1.151 115 S HN 0.314 nan 8.310 nan 0.000 0.486 116 G N -0.191 108.671 108.800 0.104 0.000 2.522 116 G HA2 0.578 4.549 3.960 0.017 0.000 0.304 116 G HA3 0.578 4.549 3.960 0.017 0.000 0.304 116 G C 1.103 176.080 174.900 0.128 0.000 1.210 116 G CA -0.658 44.514 45.100 0.119 0.000 0.960 116 G HN 1.429 nan 8.290 nan 0.000 0.497 117 I N -1.735 118.911 120.570 0.127 0.000 2.252 117 I HA -0.071 4.109 4.170 0.017 0.000 0.245 117 I C 2.145 178.289 176.117 0.045 0.000 1.102 117 I CA 0.922 62.280 61.300 0.097 0.000 1.385 117 I CB -0.341 37.661 38.000 0.004 0.000 1.064 117 I HN 0.273 nan 8.210 nan 0.000 0.414 118 L N 1.720 122.962 121.223 0.032 0.000 1.989 118 L HA -0.214 4.137 4.340 0.017 0.000 0.211 118 L C 2.276 179.164 176.870 0.031 0.000 1.071 118 L CA 1.991 56.843 54.840 0.019 0.000 0.749 118 L CB -1.184 40.886 42.059 0.018 0.000 0.890 118 L HN 0.317 nan 8.230 nan 0.000 0.431 119 D N -0.560 119.866 120.400 0.044 0.000 2.178 119 D HA -0.037 4.613 4.640 0.017 0.000 0.202 119 D C 1.176 177.509 176.300 0.054 0.000 0.974 119 D CA 1.049 55.076 54.000 0.045 0.000 0.841 119 D CB -0.278 40.551 40.800 0.047 0.000 0.953 119 D HN 0.340 nan 8.370 nan 0.000 0.478 120 G N 0.230 109.075 108.800 0.075 0.000 2.476 120 G HA2 0.367 4.337 3.960 0.017 0.000 0.269 120 G HA3 0.367 4.337 3.960 0.017 0.000 0.269 120 G C 0.342 175.295 174.900 0.088 0.000 1.195 120 G CA -0.233 44.923 45.100 0.094 0.000 0.843 120 G HN 0.177 nan 8.290 nan 0.000 0.545 121 S N 0.031 115.786 115.700 0.091 0.000 2.641 121 S HA 0.196 4.676 4.470 0.017 0.000 0.261 121 S C 1.406 176.076 174.600 0.117 0.000 1.257 121 S CA -0.327 57.921 58.200 0.081 0.000 0.983 121 S CB 1.324 64.566 63.200 0.069 0.000 0.990 121 S HN 0.312 nan 8.310 nan 0.000 0.572 122 V N 1.191 121.161 119.914 0.093 0.000 2.323 122 V HA -0.110 4.021 4.120 0.017 0.000 0.244 122 V C 2.821 179.032 176.094 0.195 0.000 1.041 122 V CA 2.173 64.545 62.300 0.120 0.000 1.025 122 V CB -1.264 30.595 31.823 0.061 0.000 0.656 122 V HN 1.060 nan 8.190 nan 0.000 0.451 123 E N 0.793 121.076 120.200 0.139 0.000 2.086 123 E HA -0.306 4.055 4.350 0.017 0.000 0.200 123 E C 2.103 178.809 176.600 0.176 0.000 1.012 123 E CA 1.951 58.433 56.400 0.136 0.000 0.812 123 E CB -0.299 29.450 29.700 0.081 0.000 0.743 123 E HN 0.548 nan 8.360 nan 0.000 0.453 124 A N 1.567 124.490 122.820 0.172 0.000 1.969 124 A HA -0.165 4.165 4.320 0.017 0.000 0.218 124 A C 2.011 179.747 177.584 0.254 0.000 1.169 124 A CA 1.187 53.338 52.037 0.190 0.000 0.635 124 A CB -1.177 17.914 19.000 0.152 0.000 0.810 124 A HN 0.765 nan 8.150 nan 0.000 0.445 125 W N 1.298 122.649 121.300 0.084 0.000 2.381 125 W HA -0.186 4.485 4.660 0.018 0.000 0.321 125 W C 1.566 178.129 176.519 0.073 0.000 1.196 125 W CA 1.748 59.135 57.345 0.070 0.000 1.304 125 W CB -0.710 28.779 29.460 0.047 0.000 1.166 125 W HN 0.372 nan 8.180 nan 0.000 0.473 126 N N 0.327 119.230 118.700 0.338 0.000 2.133 126 N HA -0.297 4.454 4.740 0.017 0.000 0.193 126 N C 1.484 177.020 175.510 0.043 0.000 1.012 126 N CA 2.339 55.498 53.050 0.182 0.000 0.871 126 N CB -1.241 37.384 38.487 0.230 0.000 1.011 126 N HN 0.418 nan 8.380 nan 0.000 0.435 127 H N 0.678 119.750 119.070 0.003 0.000 2.270 127 H HA 0.037 4.603 4.556 0.017 0.000 0.299 127 H C 2.039 177.329 175.328 -0.063 0.000 1.077 127 H CA 1.625 57.667 56.048 -0.010 0.000 1.294 127 H CB -0.440 29.334 29.762 0.021 0.000 1.371 127 H HN -0.072 nan 8.280 nan 0.000 0.491 128 V N -0.206 119.590 119.914 -0.196 0.000 2.332 128 V HA -0.255 3.876 4.120 0.017 0.000 0.248 128 V C 2.615 178.507 176.094 -0.337 0.000 1.055 128 V CA 1.650 63.791 62.300 -0.265 0.000 1.038 128 V CB -0.578 31.157 31.823 -0.147 0.000 0.651 128 V HN 0.335 nan 8.190 nan 0.000 0.450 129 V N -0.566 119.096 119.914 -0.421 0.000 2.270 129 V HA -0.271 3.860 4.120 0.017 0.000 0.245 129 V C 2.422 178.364 176.094 -0.253 0.000 1.043 129 V CA 2.110 64.172 62.300 -0.396 0.000 1.014 129 V CB -0.680 30.844 31.823 -0.499 0.000 0.645 129 V HN 0.563 nan 8.190 nan 0.000 0.447 130 Q N 0.540 120.223 119.800 -0.195 0.000 2.029 130 Q HA -0.214 4.136 4.340 0.017 0.000 0.209 130 Q C 2.035 177.943 176.000 -0.153 0.000 0.999 130 Q CA 2.863 58.596 55.803 -0.117 0.000 0.857 130 Q CB -0.908 27.809 28.738 -0.035 0.000 0.926 130 Q HN 0.439 nan 8.270 nan 0.000 0.415 131 V N 0.929 120.709 119.914 -0.222 0.000 2.244 131 V HA -0.215 3.916 4.120 0.017 0.000 0.244 131 V C 1.920 177.917 176.094 -0.162 0.000 1.042 131 V CA 2.176 64.360 62.300 -0.193 0.000 1.006 131 V CB -0.792 30.856 31.823 -0.290 0.000 0.641 131 V HN 0.366 nan 8.190 nan 0.000 0.446 132 D N -0.401 119.883 120.400 -0.192 0.000 2.144 132 D HA -0.091 4.559 4.640 0.017 0.000 0.200 132 D C 1.781 177.973 176.300 -0.180 0.000 0.978 132 D CA 1.125 55.018 54.000 -0.177 0.000 0.833 132 D CB -0.023 40.640 40.800 -0.228 0.000 0.961 132 D HN 0.352 nan 8.370 nan 0.000 0.470 133 L N 0.259 121.365 121.223 -0.194 0.000 2.356 133 L HA 0.173 4.523 4.340 0.017 0.000 0.193 133 L C 1.378 178.169 176.870 -0.133 0.000 1.087 133 L CA 1.120 55.861 54.840 -0.165 0.000 0.817 133 L CB -0.588 41.362 42.059 -0.182 0.000 1.035 133 L HN -0.213 nan 8.230 nan 0.000 0.482 134 N N 0.440 119.040 118.700 -0.167 0.000 2.244 134 N HA -0.082 4.669 4.740 0.017 0.000 0.183 134 N C 1.730 176.967 175.510 -0.454 0.000 1.016 134 N CA 1.245 54.159 53.050 -0.227 0.000 0.866 134 N CB -0.658 37.719 38.487 -0.183 0.000 0.980 134 N HN 0.530 nan 8.380 nan 0.000 0.430 135 G N 0.168 108.807 108.800 -0.269 0.000 2.421 135 G HA2 -0.233 3.738 3.960 0.017 0.000 0.216 135 G HA3 -0.233 3.738 3.960 0.017 0.000 0.216 135 G C 1.545 176.381 174.900 -0.107 0.000 1.171 135 G CA 1.489 46.486 45.100 -0.172 0.000 0.775 135 G HN 0.284 nan 8.290 nan 0.000 0.543 136 T N 1.005 115.513 114.554 -0.078 0.000 2.746 136 T HA -0.123 4.237 4.350 0.017 0.000 0.267 136 T C 1.933 176.620 174.700 -0.021 0.000 1.039 136 T CA 1.141 63.222 62.100 -0.032 0.000 1.142 136 T CB -0.300 68.545 68.868 -0.038 0.000 0.866 136 T HN 0.259 nan 8.240 nan 0.000 0.444 137 F N 2.800 122.665 119.950 -0.142 0.000 2.069 137 F HA -0.236 4.302 4.527 0.017 0.000 0.298 137 F C 2.331 178.170 175.800 0.065 0.000 1.113 137 F CA 1.504 59.457 58.000 -0.079 0.000 1.214 137 F CB -0.779 38.151 39.000 -0.117 0.000 0.978 137 F HN 0.191 nan 8.300 nan 0.000 0.474 138 H N -0.185 118.686 119.070 -0.332 0.000 2.289 138 H HA -0.207 4.360 4.556 0.017 0.000 0.296 138 H C 2.705 177.843 175.328 -0.315 0.000 1.091 138 H CA 1.732 57.601 56.048 -0.298 0.000 1.274 138 H CB -1.455 28.291 29.762 -0.026 0.000 1.364 138 H HN 0.381 nan 8.280 nan 0.000 0.490 139 C N 0.934 120.162 119.300 -0.120 0.000 2.367 139 C HA -0.219 4.251 4.460 0.017 0.000 0.276 139 C C 3.185 177.855 174.990 -0.533 0.000 1.195 139 C CA 1.441 60.264 59.018 -0.326 0.000 1.756 139 C CB -1.289 26.366 27.740 -0.141 0.000 2.046 139 C HN 0.698 nan 8.230 nan 0.000 0.453 140 A N -0.123 122.516 122.820 -0.302 0.000 1.883 140 A HA -0.262 4.068 4.320 0.017 0.000 0.217 140 A C 2.228 179.795 177.584 -0.028 0.000 1.186 140 A CA 2.228 54.211 52.037 -0.090 0.000 0.624 140 A CB -0.663 18.344 19.000 0.012 0.000 0.822 140 A HN 0.709 nan 8.150 nan 0.000 0.444 141 K N -0.533 119.749 120.400 -0.196 0.000 2.002 141 K HA -0.112 4.219 4.320 0.017 0.000 0.209 141 K C 2.260 178.816 176.600 -0.073 0.000 1.048 141 K CA 1.249 57.444 56.287 -0.152 0.000 0.930 141 K CB -0.357 31.907 32.500 -0.393 0.000 0.714 141 K HN 0.378 nan 8.250 nan 0.000 0.438 142 A N 0.575 123.337 122.820 -0.098 0.000 1.908 142 A HA -0.148 4.182 4.320 0.017 0.000 0.218 142 A C 2.186 179.629 177.584 -0.235 0.000 1.181 142 A CA 1.843 53.788 52.037 -0.153 0.000 0.627 142 A CB -0.649 18.137 19.000 -0.357 0.000 0.818 142 A HN 0.265 nan 8.150 nan 0.000 0.445 143 V N -0.513 119.131 119.914 -0.451 0.000 3.052 143 V HA 0.060 4.190 4.120 0.017 0.000 0.254 143 V C 2.373 178.047 176.094 -0.700 0.000 1.100 143 V CA 1.511 63.452 62.300 -0.597 0.000 1.112 143 V CB -0.365 30.904 31.823 -0.923 0.000 0.738 143 V HN 0.574 nan 8.190 nan 0.000 0.469 144 G N -1.339 107.103 108.800 -0.596 0.000 2.448 144 G HA2 -0.262 3.708 3.960 0.017 0.000 0.219 144 G HA3 -0.262 3.708 3.960 0.017 0.000 0.219 144 G C 1.211 175.742 174.900 -0.615 0.000 1.127 144 G CA 1.130 45.697 45.100 -0.887 0.000 0.766 144 G HN 0.648 nan 8.290 nan 0.000 0.552 145 H N -1.473 117.412 119.070 -0.307 0.000 2.326 145 H HA -0.037 4.529 4.556 0.017 0.000 0.301 145 H C 2.393 177.605 175.328 -0.193 0.000 1.081 145 H CA 1.488 57.402 56.048 -0.223 0.000 1.334 145 H CB -0.056 29.631 29.762 -0.125 0.000 1.385 145 H HN 0.451 nan 8.280 nan 0.000 0.504 146 H N 0.183 119.160 119.070 -0.154 0.000 2.289 146 H HA -0.187 4.379 4.556 0.017 0.000 0.296 146 H C 1.661 176.972 175.328 -0.028 0.000 1.091 146 H CA 1.959 57.934 56.048 -0.122 0.000 1.274 146 H CB -0.502 29.155 29.762 -0.176 0.000 1.364 146 H HN 0.192 nan 8.280 nan 0.000 0.490 147 F N 1.229 121.027 119.950 -0.253 0.000 2.120 147 F HA -0.151 4.386 4.527 0.017 0.000 0.300 147 F C 2.696 178.291 175.800 -0.342 0.000 1.095 147 F CA 1.643 59.494 58.000 -0.248 0.000 1.249 147 F CB -0.980 37.966 39.000 -0.091 0.000 0.995 147 F HN 0.249 nan 8.300 nan 0.000 0.480 148 K N 0.504 120.596 120.400 -0.514 0.000 2.057 148 K HA -0.202 4.128 4.320 0.017 0.000 0.207 148 K C 1.929 178.177 176.600 -0.586 0.000 1.049 148 K CA 1.736 57.270 56.287 -1.255 0.000 0.931 148 K CB -0.127 31.607 32.500 -1.276 0.000 0.714 148 K HN 0.302 nan 8.250 nan 0.000 0.440 149 E N -0.094 119.906 120.200 -0.333 0.000 2.072 149 E HA -0.142 4.219 4.350 0.017 0.000 0.191 149 E C 2.103 178.603 176.600 -0.166 0.000 0.985 149 E CA 0.901 57.182 56.400 -0.198 0.000 0.801 149 E CB 0.069 29.704 29.700 -0.109 0.000 0.750 149 E HN 0.243 nan 8.360 nan 0.000 0.452 150 R N -0.458 119.927 120.500 -0.191 0.000 2.236 150 R HA -0.006 4.344 4.340 0.017 0.000 0.208 150 R C 1.168 177.413 176.300 -0.092 0.000 1.036 150 R CA 0.633 56.647 56.100 -0.143 0.000 1.001 150 R CB 0.146 30.324 30.300 -0.203 0.000 0.896 150 R HN 0.277 nan 8.270 nan 0.000 0.464 151 G N 1.248 109.991 108.800 -0.096 0.000 2.176 151 G HA2 -0.264 3.706 3.960 0.017 0.000 0.252 151 G HA3 -0.264 3.706 3.960 0.017 0.000 0.252 151 G C -0.077 174.841 174.900 0.029 0.000 1.024 151 G CA 0.789 45.880 45.100 -0.015 0.000 0.755 151 G HN 0.373 nan 8.290 nan 0.000 0.507 152 T N -1.843 112.706 114.554 -0.008 0.000 2.786 152 T HA 0.854 5.215 4.350 0.017 0.000 0.316 152 T C 0.048 174.525 174.700 -0.372 0.000 1.503 152 T CA 0.308 62.344 62.100 -0.107 0.000 1.019 152 T CB 1.937 70.745 68.868 -0.099 0.000 1.415 152 T HN 2.092 nan 8.240 nan 0.000 0.496 153 G N 0.194 108.614 108.800 -0.633 0.000 2.337 153 G HA2 0.437 4.408 3.960 0.017 0.000 0.310 153 G HA3 0.437 4.408 3.960 0.017 0.000 0.310 153 G C -1.416 172.905 174.900 -0.964 0.000 1.534 153 G CA -0.171 43.994 45.100 -1.558 0.000 0.982 153 G HN 0.938 nan 8.290 nan 0.000 0.672 154 S N -0.316 115.003 115.700 -0.635 0.000 2.707 154 S HA 0.629 5.110 4.470 0.017 0.000 0.303 154 S C -0.946 173.815 174.600 0.268 0.000 1.132 154 S CA -0.622 57.529 58.200 -0.081 0.000 1.046 154 S CB 1.185 64.390 63.200 0.009 0.000 1.004 154 S HN 1.567 nan 8.310 nan 0.000 0.483 155 L N 6.494 127.931 121.223 0.357 0.000 2.295 155 L HA 0.780 5.131 4.340 0.017 0.000 0.285 155 L C -1.252 175.745 176.870 0.212 0.000 1.035 155 L CA -0.306 54.792 54.840 0.430 0.000 0.806 155 L CB 1.474 43.819 42.059 0.476 0.000 1.214 155 L HN 0.468 nan 8.230 nan 0.000 0.426 156 V N 6.748 126.803 119.914 0.235 0.000 2.444 156 V HA 0.499 4.630 4.120 0.017 0.000 0.294 156 V C -0.049 176.138 176.094 0.155 0.000 1.022 156 V CA -0.484 61.900 62.300 0.140 0.000 0.850 156 V CB 1.510 33.493 31.823 0.267 0.000 0.992 156 V HN 0.633 nan 8.190 nan 0.000 0.426 157 I N 3.255 123.848 120.570 0.038 0.000 2.378 157 I HA 0.376 4.556 4.170 0.017 0.000 0.291 157 I C 0.297 176.435 176.117 0.036 0.000 0.992 157 I CA -0.151 61.175 61.300 0.044 0.000 1.154 157 I CB 2.189 40.170 38.000 -0.031 0.000 1.315 157 I HN 0.542 nan 8.210 nan 0.000 0.448 158 T N 6.155 120.765 114.554 0.094 0.000 2.729 158 T HA 0.507 4.868 4.350 0.017 0.000 0.296 158 T C 0.464 175.168 174.700 0.006 0.000 0.928 158 T CA -0.317 61.837 62.100 0.091 0.000 1.045 158 T CB 1.346 70.323 68.868 0.182 0.000 0.902 158 T HN 0.737 nan 8.240 nan 0.000 0.500 159 A N 3.215 126.018 122.820 -0.030 0.000 3.515 159 A HA 0.943 5.274 4.320 0.017 0.000 0.195 159 A C 0.503 178.045 177.584 -0.070 0.000 1.726 159 A CA -0.348 51.640 52.037 -0.082 0.000 1.882 159 A CB 0.404 19.347 19.000 -0.094 0.000 1.472 159 A HN 0.819 nan 8.150 nan 0.000 0.476 160 S N -2.809 112.856 115.700 -0.059 0.000 2.683 160 S HA 0.257 4.737 4.470 0.017 0.000 0.278 160 S C 0.417 175.042 174.600 0.041 0.000 1.059 160 S CA 0.277 58.459 58.200 -0.029 0.000 0.847 160 S CB 0.113 63.282 63.200 -0.052 0.000 1.078 160 S HN 1.340 nan 8.310 nan 0.000 0.456 161 M N 2.211 121.824 119.600 0.023 0.000 2.296 161 M HA 0.090 4.580 4.480 0.017 0.000 0.265 161 M C 1.268 177.625 176.300 0.095 0.000 1.064 161 M CA 2.262 57.621 55.300 0.099 0.000 1.109 161 M CB -0.623 31.926 32.600 -0.084 0.000 1.396 161 M HN 0.433 nan 8.290 nan 0.000 0.430 162 S N 0.982 116.676 115.700 -0.011 0.000 2.537 162 S HA 0.003 4.483 4.470 0.017 0.000 0.240 162 S C 1.733 176.307 174.600 -0.043 0.000 0.981 162 S CA 0.994 59.197 58.200 0.004 0.000 0.948 162 S CB -0.618 62.643 63.200 0.101 0.000 0.759 162 S HN 0.817 nan 8.310 nan 0.000 0.531 163 G N -0.150 108.589 108.800 -0.103 0.000 2.777 163 G HA2 -0.019 3.951 3.960 0.017 0.000 0.211 163 G HA3 -0.019 3.951 3.960 0.017 0.000 0.211 163 G C 1.015 175.727 174.900 -0.313 0.000 1.149 163 G CA 0.032 44.986 45.100 -0.244 0.000 0.785 163 G HN 0.542 nan 8.290 nan 0.000 0.536 164 H N -0.587 118.462 119.070 -0.035 0.000 2.615 164 H HA 0.241 4.808 4.556 0.017 0.000 0.275 164 H C 0.964 176.300 175.328 0.013 0.000 0.981 164 H CA 0.588 56.628 56.048 -0.013 0.000 1.252 164 H CB 0.980 30.739 29.762 -0.004 0.000 1.447 164 H HN 0.362 nan 8.280 nan 0.000 0.498 165 I N -1.539 119.126 120.570 0.158 0.000 3.279 165 I HA 0.712 4.892 4.170 0.017 0.000 0.315 165 I C -1.009 175.181 176.117 0.122 0.000 1.187 165 I CA -1.536 59.847 61.300 0.138 0.000 0.953 165 I CB 1.414 39.526 38.000 0.187 0.000 1.279 165 I HN -0.127 nan 8.210 nan 0.000 0.465 166 A N 2.314 125.219 122.820 0.142 0.000 2.288 166 A HA 0.666 4.996 4.320 0.017 0.000 0.320 166 A C -0.397 177.311 177.584 0.208 0.000 1.217 166 A CA -0.535 51.592 52.037 0.150 0.000 0.840 166 A CB -0.212 18.875 19.000 0.145 0.000 1.179 166 A HN 0.783 nan 8.150 nan 0.000 0.504 167 N N 0.502 119.306 118.700 0.173 0.000 2.416 167 N HA 0.423 5.174 4.740 0.017 0.000 0.246 167 N C -0.827 174.900 175.510 0.363 0.000 1.260 167 N CA 0.728 53.903 53.050 0.209 0.000 0.897 167 N CB 0.279 38.799 38.487 0.056 0.000 1.110 167 N HN 0.617 nan 8.380 nan 0.000 0.439 168 F N 1.379 121.507 119.950 0.297 0.000 2.591 168 F HA 0.465 5.001 4.527 0.016 0.000 0.309 168 F C -2.205 173.871 175.800 0.459 0.000 1.098 168 F CA -1.984 56.199 58.000 0.305 0.000 0.937 168 F CB 2.385 41.534 39.000 0.248 0.000 1.250 168 F HN 0.398 nan 8.300 nan 0.000 0.447 169 P HA 0.065 nan 4.420 nan 0.000 0.261 169 P C -1.077 176.129 177.300 -0.156 0.000 1.352 169 P CA 0.185 62.784 63.100 -0.834 0.000 0.891 169 P CB 0.200 31.245 31.700 -1.092 0.000 1.383 170 Q N 0.825 120.677 119.800 0.086 0.000 2.304 170 Q HA 0.217 4.567 4.340 0.017 0.000 0.260 170 Q C 0.107 176.179 176.000 0.120 0.000 0.965 170 Q CA 0.257 56.134 55.803 0.124 0.000 0.898 170 Q CB 0.327 29.194 28.738 0.215 0.000 1.196 170 Q HN 0.037 nan 8.270 nan 0.000 0.402 171 E N 3.018 123.277 120.200 0.098 0.000 2.115 171 E HA 0.074 4.434 4.350 0.017 0.000 0.282 171 E C -0.507 176.160 176.600 0.112 0.000 0.987 171 E CA -0.331 56.136 56.400 0.112 0.000 0.797 171 E CB 0.879 30.639 29.700 0.100 0.000 1.086 171 E HN 0.682 nan 8.360 nan 0.000 0.397 172 Q N 0.791 120.669 119.800 0.129 0.000 2.706 172 Q HA 0.275 4.625 4.340 0.017 0.000 0.335 172 Q C 0.340 176.446 176.000 0.177 0.000 0.796 172 Q CA -0.251 55.633 55.803 0.136 0.000 1.046 172 Q CB 0.157 28.946 28.738 0.084 0.000 1.448 172 Q HN 0.085 nan 8.270 nan 0.000 0.385 173 T N 0.594 115.263 114.554 0.191 0.000 2.720 173 T HA -0.238 4.123 4.350 0.017 0.000 0.268 173 T C 2.039 176.868 174.700 0.215 0.000 1.037 173 T CA 2.357 64.587 62.100 0.216 0.000 1.144 173 T CB -0.105 68.914 68.868 0.252 0.000 0.864 173 T HN 0.681 nan 8.240 nan 0.000 0.444 174 S N 0.849 116.680 115.700 0.218 0.000 2.365 174 S HA -0.242 4.238 4.470 0.017 0.000 0.225 174 S C 1.892 176.340 174.600 -0.254 0.000 1.039 174 S CA 1.501 59.556 58.200 -0.241 0.000 1.033 174 S CB -1.085 61.966 63.200 -0.248 0.000 0.887 174 S HN 0.622 nan 8.310 nan 0.000 0.447 175 Y N 3.815 124.018 120.300 -0.161 0.000 2.145 175 Y HA -0.120 4.440 4.550 0.017 0.000 0.286 175 Y C 2.175 178.004 175.900 -0.119 0.000 1.145 175 Y CA 1.992 60.007 58.100 -0.141 0.000 1.148 175 Y CB -0.650 37.761 38.460 -0.082 0.000 0.981 175 Y HN 0.239 nan 8.280 nan 0.000 0.507 176 N N -0.185 118.524 118.700 0.016 0.000 2.166 176 N HA -0.169 4.581 4.740 0.017 0.000 0.186 176 N C 1.941 177.373 175.510 -0.130 0.000 1.019 176 N CA 1.703 54.723 53.050 -0.051 0.000 0.856 176 N CB -0.761 37.760 38.487 0.056 0.000 0.993 176 N HN 0.324 nan 8.380 nan 0.000 0.426 177 V N 1.335 121.189 119.914 -0.100 0.000 2.453 177 V HA -0.084 4.046 4.120 0.017 0.000 0.247 177 V C 2.389 178.372 176.094 -0.185 0.000 1.048 177 V CA 1.592 63.837 62.300 -0.092 0.000 1.049 177 V CB -0.898 30.939 31.823 0.023 0.000 0.672 177 V HN 0.294 nan 8.190 nan 0.000 0.457 178 A N -0.592 122.054 122.820 -0.291 0.000 1.969 178 A HA -0.137 4.193 4.320 0.017 0.000 0.218 178 A C 2.256 179.661 177.584 -0.298 0.000 1.169 178 A CA 1.272 53.127 52.037 -0.303 0.000 0.635 178 A CB -0.301 18.482 19.000 -0.361 0.000 0.810 178 A HN 0.363 nan 8.150 nan 0.000 0.445 179 K N -0.029 120.146 120.400 -0.375 0.000 2.103 179 K HA 0.064 4.395 4.320 0.017 0.000 0.204 179 K C 2.212 178.657 176.600 -0.258 0.000 1.052 179 K CA 1.249 57.321 56.287 -0.358 0.000 0.945 179 K CB -0.724 31.503 32.500 -0.455 0.000 0.722 179 K HN 0.433 nan 8.250 nan 0.000 0.443 180 A N 0.871 123.555 122.820 -0.227 0.000 1.898 180 A HA -0.034 4.296 4.320 0.017 0.000 0.216 180 A C 2.447 179.943 177.584 -0.146 0.000 1.181 180 A CA 1.895 53.809 52.037 -0.204 0.000 0.620 180 A CB -1.030 17.872 19.000 -0.163 0.000 0.819 180 A HN 0.351 nan 8.150 nan 0.000 0.442 181 G N -0.977 107.745 108.800 -0.129 0.000 2.450 181 G HA2 -0.264 3.706 3.960 0.017 0.000 0.220 181 G HA3 -0.264 3.706 3.960 0.017 0.000 0.220 181 G C 1.551 176.392 174.900 -0.098 0.000 1.130 181 G CA 1.294 46.339 45.100 -0.091 0.000 0.760 181 G HN 0.509 nan 8.290 nan 0.000 0.557 182 C N 0.118 119.336 119.300 -0.136 0.000 2.453 182 C HA 0.070 4.540 4.460 0.017 0.000 0.277 182 C C 2.836 177.754 174.990 -0.121 0.000 1.262 182 C CA 0.462 59.401 59.018 -0.130 0.000 1.718 182 C CB -0.902 26.748 27.740 -0.149 0.000 2.031 182 C HN 0.494 nan 8.230 nan 0.000 0.480 183 I N -0.565 119.927 120.570 -0.131 0.000 2.163 183 I HA -0.273 3.908 4.170 0.017 0.000 0.243 183 I C 2.618 178.706 176.117 -0.048 0.000 1.085 183 I CA 1.763 62.993 61.300 -0.116 0.000 1.347 183 I CB -0.684 37.204 38.000 -0.186 0.000 1.044 183 I HN 0.540 nan 8.210 nan 0.000 0.408 184 H N 0.296 119.272 119.070 -0.157 0.000 2.428 184 H HA -0.155 4.411 4.556 0.017 0.000 0.296 184 H C 2.363 177.601 175.328 -0.151 0.000 1.062 184 H CA 1.161 57.125 56.048 -0.139 0.000 1.350 184 H CB 0.190 29.878 29.762 -0.123 0.000 1.403 184 H HN 0.276 nan 8.280 nan 0.000 0.533 185 M N 0.366 119.878 119.600 -0.148 0.000 2.144 185 M HA -0.189 4.301 4.480 0.017 0.000 0.260 185 M C 2.422 178.556 176.300 -0.278 0.000 1.067 185 M CA 1.704 56.871 55.300 -0.221 0.000 1.095 185 M CB -0.118 32.390 32.600 -0.153 0.000 1.365 185 M HN 0.328 nan 8.290 nan 0.000 0.406 186 A N 0.627 123.313 122.820 -0.223 0.000 1.933 186 A HA -0.176 4.155 4.320 0.017 0.000 0.218 186 A C 2.089 179.517 177.584 -0.261 0.000 1.175 186 A CA 1.690 53.583 52.037 -0.240 0.000 0.628 186 A CB -0.603 18.282 19.000 -0.191 0.000 0.814 186 A HN 0.612 nan 8.150 nan 0.000 0.444 187 R N -1.089 119.267 120.500 -0.241 0.000 2.090 187 R HA -0.033 4.317 4.340 0.017 0.000 0.228 187 R C 2.553 178.664 176.300 -0.316 0.000 1.110 187 R CA 1.288 57.250 56.100 -0.231 0.000 0.973 187 R CB -0.432 29.782 30.300 -0.143 0.000 0.869 187 R HN 0.508 nan 8.270 nan 0.000 0.440 188 S N 0.924 116.365 115.700 -0.432 0.000 2.368 188 S HA 0.012 4.492 4.470 0.017 0.000 0.224 188 S C 1.931 176.299 174.600 -0.386 0.000 1.029 188 S CA 0.811 58.771 58.200 -0.401 0.000 0.988 188 S CB -0.010 62.928 63.200 -0.436 0.000 0.838 188 S HN 0.174 nan 8.310 nan 0.000 0.462 189 L N 0.967 121.887 121.223 -0.505 0.000 2.156 189 L HA 0.050 4.400 4.340 0.017 0.000 0.208 189 L C 2.850 179.307 176.870 -0.688 0.000 1.095 189 L CA 0.903 55.248 54.840 -0.824 0.000 0.770 189 L CB -0.705 40.655 42.059 -1.165 0.000 0.914 189 L HN 0.342 nan 8.230 nan 0.000 0.439 190 A N 0.813 123.367 122.820 -0.443 0.000 1.948 190 A HA -0.293 4.037 4.320 0.017 0.000 0.220 190 A C 2.062 179.508 177.584 -0.230 0.000 1.177 190 A CA 2.490 54.355 52.037 -0.286 0.000 0.636 190 A CB -0.725 18.143 19.000 -0.220 0.000 0.815 190 A HN 0.501 nan 8.150 nan 0.000 0.449 191 N N -0.655 117.909 118.700 -0.227 0.000 2.207 191 N HA -0.129 4.621 4.740 0.017 0.000 0.182 191 N C 1.775 177.216 175.510 -0.115 0.000 1.020 191 N CA 1.500 54.459 53.050 -0.152 0.000 0.858 191 N CB -0.270 38.135 38.487 -0.136 0.000 0.991 191 N HN 0.602 nan 8.380 nan 0.000 0.427 192 E N -1.031 119.076 120.200 -0.155 0.000 2.077 192 E HA -0.155 4.205 4.350 0.017 0.000 0.193 192 E C 0.314 177.020 176.600 0.176 0.000 0.989 192 E CA 1.013 57.408 56.400 -0.008 0.000 0.800 192 E CB -0.074 29.596 29.700 -0.050 0.000 0.746 192 E HN 0.496 nan 8.360 nan 0.000 0.452 193 W N 1.724 122.837 121.300 -0.312 0.000 3.388 193 W HA 0.168 4.838 4.660 0.017 0.000 0.324 193 W C 1.488 177.557 176.519 -0.750 0.000 1.250 193 W CA -0.280 56.554 57.345 -0.851 0.000 1.809 193 W CB -0.549 28.341 29.460 -0.951 0.000 1.083 193 W HN 0.203 nan 8.180 nan 0.000 0.685 194 R N -0.026 120.380 120.500 -0.157 0.000 2.276 194 R HA -0.187 4.164 4.340 0.017 0.000 0.243 194 R C 0.405 176.657 176.300 -0.080 0.000 1.161 194 R CA 1.858 57.888 56.100 -0.116 0.000 1.007 194 R CB -0.447 29.814 30.300 -0.063 0.000 0.867 194 R HN -0.038 nan 8.270 nan 0.000 0.472 195 D N -0.446 119.927 120.400 -0.045 0.000 2.360 195 D HA 0.065 4.715 4.640 0.017 0.000 0.210 195 D C 0.660 177.080 176.300 0.201 0.000 1.047 195 D CA 0.482 54.547 54.000 0.109 0.000 0.854 195 D CB 0.352 41.285 40.800 0.222 0.000 0.936 195 D HN 0.542 nan 8.370 nan 0.000 0.514 196 F N -1.905 118.059 119.950 0.023 0.000 2.897 196 F HA 0.601 5.138 4.527 0.017 0.000 0.377 196 F C 0.048 175.811 175.800 -0.061 0.000 0.917 196 F CA -0.763 57.219 58.000 -0.030 0.000 1.079 196 F CB 0.366 39.328 39.000 -0.064 0.000 1.068 196 F HN -0.115 nan 8.300 nan 0.000 0.581 197 A N 1.288 123.908 122.820 -0.334 0.000 2.556 197 A HA 0.828 5.158 4.320 0.017 0.000 0.294 197 A C -0.922 176.615 177.584 -0.077 0.000 1.091 197 A CA -0.970 50.967 52.037 -0.168 0.000 0.704 197 A CB 1.493 20.476 19.000 -0.028 0.000 1.300 197 A HN 0.215 nan 8.150 nan 0.000 0.406 198 R N 0.189 120.653 120.500 -0.060 0.000 2.474 198 R HA 0.657 5.008 4.340 0.017 0.000 0.295 198 R C -1.359 174.947 176.300 0.011 0.000 0.980 198 R CA -0.613 55.465 56.100 -0.036 0.000 0.934 198 R CB 1.832 32.111 30.300 -0.035 0.000 1.101 198 R HN 0.416 nan 8.270 nan 0.000 0.469 199 V N 3.150 123.027 119.914 -0.062 0.000 2.577 199 V HA 0.418 4.548 4.120 0.017 0.000 0.303 199 V C -0.576 175.408 176.094 -0.184 0.000 1.042 199 V CA -0.954 61.280 62.300 -0.111 0.000 0.872 199 V CB 1.823 33.502 31.823 -0.239 0.000 0.998 199 V HN 0.794 nan 8.190 nan 0.000 0.423 200 N N 1.824 120.367 118.700 -0.260 0.000 2.416 200 N HA 0.648 5.399 4.740 0.017 0.000 0.276 200 N C -1.041 174.183 175.510 -0.477 0.000 1.261 200 N CA -0.515 52.256 53.050 -0.465 0.000 0.790 200 N CB 2.586 40.509 38.487 -0.941 0.000 1.554 200 N HN 0.780 nan 8.380 nan 0.000 0.481 201 S N -0.105 115.331 115.700 -0.440 0.000 2.542 201 S HA 0.688 5.169 4.470 0.017 0.000 0.293 201 S C -0.369 174.080 174.600 -0.253 0.000 1.089 201 S CA -0.871 57.160 58.200 -0.282 0.000 0.961 201 S CB 1.507 64.612 63.200 -0.159 0.000 1.062 201 S HN 0.497 nan 8.310 nan 0.000 0.483 202 I N 0.099 120.572 120.570 -0.161 0.000 2.433 202 I HA 0.624 4.805 4.170 0.017 0.000 0.292 202 I C -1.188 174.904 176.117 -0.040 0.000 1.001 202 I CA -0.531 60.715 61.300 -0.090 0.000 1.119 202 I CB 1.663 39.559 38.000 -0.173 0.000 1.289 202 I HN 0.613 nan 8.210 nan 0.000 0.438 203 S N 8.610 124.313 115.700 0.005 0.000 2.505 203 S HA 0.472 4.953 4.470 0.017 0.000 0.280 203 S C -2.464 172.130 174.600 -0.009 0.000 1.197 203 S CA -1.109 57.113 58.200 0.037 0.000 1.138 203 S CB 0.717 64.028 63.200 0.186 0.000 1.010 203 S HN 0.588 nan 8.310 nan 0.000 0.480 204 P HA 0.341 nan 4.420 nan 0.000 0.281 204 P C 0.476 177.716 177.300 -0.100 0.000 1.249 204 P CA -0.233 62.841 63.100 -0.043 0.000 0.810 204 P CB 1.080 32.772 31.700 -0.013 0.000 1.008 205 G N 1.143 109.867 108.800 -0.127 0.000 2.783 205 G HA2 0.182 4.152 3.960 0.017 0.000 0.182 205 G HA3 0.182 4.152 3.960 0.017 0.000 0.182 205 G C -0.769 173.946 174.900 -0.308 0.000 1.516 205 G CA -0.412 44.520 45.100 -0.279 0.000 1.079 205 G HN 0.365 nan 8.290 nan 0.000 0.573 206 Y N 0.300 120.480 120.300 -0.201 0.000 2.650 206 Y HA 0.351 4.911 4.550 0.015 0.000 0.342 206 Y C 0.628 176.499 175.900 -0.048 0.000 1.110 206 Y CA 0.404 58.406 58.100 -0.163 0.000 1.438 206 Y CB 0.119 38.477 38.460 -0.169 0.000 1.181 206 Y HN -0.002 nan 8.280 nan 0.000 0.526 207 I N 3.488 124.120 120.570 0.104 0.000 2.436 207 I HA 0.168 4.348 4.170 0.017 0.000 0.289 207 I C -0.574 175.607 176.117 0.108 0.000 1.010 207 I CA -1.030 60.326 61.300 0.094 0.000 1.098 207 I CB 1.749 39.786 38.000 0.063 0.000 1.266 207 I HN 0.443 nan 8.210 nan 0.000 0.434 208 D N 3.707 124.172 120.400 0.109 0.000 2.264 208 D HA 0.153 4.803 4.640 0.017 0.000 0.250 208 D C 0.669 177.017 176.300 0.080 0.000 1.113 208 D CA -0.028 54.035 54.000 0.106 0.000 0.871 208 D CB 1.275 42.142 40.800 0.111 0.000 1.167 208 D HN 0.625 nan 8.370 nan 0.000 0.447 209 T N 0.628 115.224 114.554 0.070 0.000 3.200 209 T HA 0.437 4.798 4.350 0.017 0.000 0.284 209 T C 1.115 175.843 174.700 0.046 0.000 1.009 209 T CA 0.330 62.462 62.100 0.053 0.000 0.907 209 T CB -0.190 68.702 68.868 0.041 0.000 1.120 209 T HN 0.647 nan 8.240 nan 0.000 0.534 210 G N 1.384 110.220 108.800 0.060 0.000 2.184 210 G HA2 -0.164 3.807 3.960 0.017 0.000 0.206 210 G HA3 -0.164 3.807 3.960 0.017 0.000 0.206 210 G C 0.430 175.374 174.900 0.073 0.000 0.995 210 G CA 0.070 45.207 45.100 0.061 0.000 0.651 210 G HN 0.567 nan 8.290 nan 0.000 0.511 211 L N 2.083 123.346 121.223 0.065 0.000 2.818 211 L HA 0.245 4.596 4.340 0.017 0.000 0.243 211 L C 2.523 179.495 176.870 0.169 0.000 1.185 211 L CA 0.741 55.622 54.840 0.068 0.000 0.988 211 L CB 0.394 42.416 42.059 -0.061 0.000 1.292 211 L HN 0.336 nan 8.230 nan 0.000 0.519 212 S N -1.061 114.735 115.700 0.161 0.000 2.400 212 S HA -0.208 4.272 4.470 0.017 0.000 0.232 212 S C 1.371 176.074 174.600 0.171 0.000 1.025 212 S CA 1.319 59.620 58.200 0.168 0.000 0.993 212 S CB -0.223 63.064 63.200 0.145 0.000 0.808 212 S HN 0.394 nan 8.310 nan 0.000 0.478 213 D N 1.638 122.155 120.400 0.196 0.000 2.133 213 D HA -0.080 4.571 4.640 0.017 0.000 0.195 213 D C 0.902 177.271 176.300 0.115 0.000 0.997 213 D CA 0.945 55.029 54.000 0.140 0.000 0.840 213 D CB -0.667 40.219 40.800 0.143 0.000 0.947 213 D HN 0.509 nan 8.370 nan 0.000 0.452 214 F N 0.547 120.506 119.950 0.016 0.000 2.708 214 F HA 0.063 4.599 4.527 0.014 0.000 0.299 214 F C 0.340 176.139 175.800 -0.002 0.000 1.289 214 F CA 0.102 58.107 58.000 0.009 0.000 1.444 214 F CB -0.339 38.674 39.000 0.022 0.000 1.086 214 F HN -0.306 nan 8.300 nan 0.000 0.528 215 V N 0.085 120.057 119.914 0.096 0.000 2.577 215 V HA 0.318 4.448 4.120 0.017 0.000 0.303 215 V C -2.210 173.820 176.094 -0.108 0.000 1.042 215 V CA -2.482 59.814 62.300 -0.006 0.000 0.872 215 V CB 1.933 33.763 31.823 0.011 0.000 0.998 215 V HN -0.139 nan 8.190 nan 0.000 0.423 216 P HA 0.069 nan 4.420 nan 0.000 0.263 216 P C 0.733 177.904 177.300 -0.215 0.000 1.175 216 P CA 0.186 63.180 63.100 -0.177 0.000 0.761 216 P CB 0.556 32.142 31.700 -0.191 0.000 0.794 217 K N 1.938 122.241 120.400 -0.162 0.000 2.074 217 K HA -0.238 4.092 4.320 0.017 0.000 0.209 217 K C 1.540 178.015 176.600 -0.208 0.000 1.048 217 K CA 1.706 57.900 56.287 -0.156 0.000 0.926 217 K CB -0.133 32.305 32.500 -0.104 0.000 0.713 217 K HN 0.451 nan 8.250 nan 0.000 0.444 218 E N 0.339 120.415 120.200 -0.207 0.000 2.001 218 E HA -0.137 4.224 4.350 0.017 0.000 0.195 218 E C 2.134 178.521 176.600 -0.356 0.000 1.002 218 E CA 1.749 58.015 56.400 -0.223 0.000 0.819 218 E CB -0.860 28.730 29.700 -0.183 0.000 0.769 218 E HN 0.147 nan 8.360 nan 0.000 0.454 219 T N 1.466 115.740 114.554 -0.466 0.000 2.635 219 T HA -0.311 4.050 4.350 0.017 0.000 0.265 219 T C 1.845 175.863 174.700 -1.136 0.000 1.058 219 T CA 2.127 63.732 62.100 -0.826 0.000 1.162 219 T CB -0.444 67.889 68.868 -0.891 0.000 0.859 219 T HN 0.253 nan 8.240 nan 0.000 0.449 220 Q N 0.391 119.689 119.800 -0.837 0.000 2.084 220 Q HA -0.130 4.220 4.340 0.017 0.000 0.202 220 Q C 2.661 178.218 176.000 -0.737 0.000 0.978 220 Q CA 1.274 56.631 55.803 -0.744 0.000 0.844 220 Q CB -0.224 28.219 28.738 -0.492 0.000 0.898 220 Q HN 0.647 nan 8.270 nan 0.000 0.426 221 Q N 0.231 119.753 119.800 -0.464 0.000 2.096 221 Q HA -0.186 4.165 4.340 0.017 0.000 0.204 221 Q C 2.150 178.069 176.000 -0.135 0.000 0.982 221 Q CA 1.027 56.681 55.803 -0.248 0.000 0.850 221 Q CB -0.141 28.509 28.738 -0.147 0.000 0.901 221 Q HN 0.241 nan 8.270 nan 0.000 0.422 222 L N -0.190 120.926 121.223 -0.179 0.000 2.056 222 L HA -0.151 4.199 4.340 0.017 0.000 0.207 222 L C 1.754 178.737 176.870 0.188 0.000 1.078 222 L CA 1.662 56.495 54.840 -0.012 0.000 0.749 222 L CB -0.591 41.427 42.059 -0.068 0.000 0.901 222 L HN 0.308 nan 8.230 nan 0.000 0.433 223 W N -0.198 121.069 121.300 -0.055 0.000 2.355 223 W HA -0.178 4.490 4.660 0.013 0.000 0.309 223 W C 2.854 179.494 176.519 0.203 0.000 1.206 223 W CA 1.397 58.746 57.345 0.006 0.000 1.284 223 W CB -1.553 27.661 29.460 -0.409 0.000 1.145 223 W HN 0.345 nan 8.180 nan 0.000 0.502 224 H N -0.008 119.214 119.070 0.254 0.000 2.387 224 H HA -0.120 4.448 4.556 0.020 0.000 0.299 224 H C 2.357 177.785 175.328 0.166 0.000 1.090 224 H CA 1.819 57.976 56.048 0.182 0.000 1.332 224 H CB -1.224 28.605 29.762 0.111 0.000 1.386 224 H HN 0.084 nan 8.280 nan 0.000 0.516 225 S N -0.467 115.398 115.700 0.274 0.000 2.507 225 S HA -0.082 4.398 4.470 0.017 0.000 0.235 225 S C 1.839 176.541 174.600 0.171 0.000 0.988 225 S CA 0.853 59.162 58.200 0.182 0.000 0.944 225 S CB -0.192 63.088 63.200 0.134 0.000 0.762 225 S HN 0.303 nan 8.310 nan 0.000 0.526 226 M N 0.534 120.281 119.600 0.245 0.000 2.382 226 M HA 0.436 4.927 4.480 0.017 0.000 0.247 226 M C -0.340 176.056 176.300 0.159 0.000 1.104 226 M CA 0.271 55.666 55.300 0.158 0.000 1.030 226 M CB 0.398 33.127 32.600 0.216 0.000 1.424 226 M HN 0.208 nan 8.290 nan 0.000 0.486 227 I N 2.476 123.219 120.570 0.288 0.000 2.307 227 I HA 0.155 4.335 4.170 0.017 0.000 0.287 227 I C -1.422 174.782 176.117 0.145 0.000 1.054 227 I CA -1.807 59.659 61.300 0.278 0.000 1.218 227 I CB 0.793 38.983 38.000 0.316 0.000 1.398 227 I HN -0.079 nan 8.210 nan 0.000 0.475 228 P HA -0.252 nan 4.420 nan 0.000 0.218 228 P C 1.517 178.847 177.300 0.050 0.000 1.152 228 P CA 1.818 64.951 63.100 0.054 0.000 0.857 228 P CB 0.197 31.916 31.700 0.033 0.000 0.787 229 M N -2.223 117.410 119.600 0.055 0.000 2.394 229 M HA 0.032 4.523 4.480 0.017 0.000 0.264 229 M C 1.565 177.876 176.300 0.019 0.000 1.073 229 M CA 1.583 56.902 55.300 0.031 0.000 1.111 229 M CB -0.931 31.685 32.600 0.027 0.000 1.401 229 M HN 0.116 nan 8.290 nan 0.000 0.448 230 G N 2.592 111.414 108.800 0.036 0.000 2.153 230 G HA2 -0.289 3.681 3.960 0.017 0.000 0.252 230 G HA3 -0.289 3.681 3.960 0.017 0.000 0.252 230 G C 0.092 174.905 174.900 -0.144 0.000 0.994 230 G CA 0.794 45.904 45.100 0.017 0.000 0.698 230 G HN 0.608 nan 8.290 nan 0.000 0.521 231 R N -1.055 119.315 120.500 -0.217 0.000 2.710 231 R HA 0.594 4.945 4.340 0.017 0.000 0.270 231 R C -1.082 175.076 176.300 -0.237 0.000 1.021 231 R CA -1.025 54.840 56.100 -0.390 0.000 0.889 231 R CB 0.912 31.112 30.300 -0.167 0.000 1.243 231 R HN -0.004 nan 8.270 nan 0.000 0.464 232 D N 0.520 120.801 120.400 -0.198 0.000 2.361 232 D HA 0.201 4.852 4.640 0.017 0.000 0.239 232 D C 0.322 176.639 176.300 0.028 0.000 1.200 232 D CA 0.312 54.329 54.000 0.027 0.000 0.915 232 D CB 1.067 41.942 40.800 0.125 0.000 1.170 232 D HN 0.634 nan 8.370 nan 0.000 0.444 233 G N -0.521 108.315 108.800 0.060 0.000 2.531 233 G HA2 0.615 4.585 3.960 0.017 0.000 0.313 233 G HA3 0.615 4.585 3.960 0.017 0.000 0.313 233 G C -0.591 174.341 174.900 0.054 0.000 1.238 233 G CA -0.535 44.592 45.100 0.045 0.000 0.994 233 G HN 0.348 nan 8.290 nan 0.000 0.493 234 L N -0.676 120.577 121.223 0.050 0.000 2.323 234 L HA 0.499 4.849 4.340 0.017 0.000 0.265 234 L C 1.536 178.444 176.870 0.064 0.000 1.012 234 L CA -0.987 53.887 54.840 0.056 0.000 0.820 234 L CB 2.152 44.241 42.059 0.050 0.000 1.334 234 L HN 0.637 nan 8.230 nan 0.000 0.427 235 A N 1.333 124.196 122.820 0.072 0.000 1.933 235 A HA -0.174 4.156 4.320 0.017 0.000 0.218 235 A C 1.957 179.597 177.584 0.094 0.000 1.175 235 A CA 1.893 53.984 52.037 0.090 0.000 0.628 235 A CB -0.546 18.503 19.000 0.082 0.000 0.814 235 A HN 0.889 nan 8.150 nan 0.000 0.444 236 K N 0.187 120.632 120.400 0.075 0.000 2.442 236 K HA -0.111 4.219 4.320 0.017 0.000 0.198 236 K C 0.927 177.567 176.600 0.067 0.000 1.044 236 K CA 1.634 57.965 56.287 0.072 0.000 0.948 236 K CB -0.203 32.334 32.500 0.061 0.000 0.762 236 K HN 0.595 nan 8.250 nan 0.000 0.472 237 E N 0.150 120.386 120.200 0.061 0.000 2.479 237 E HA 0.018 4.378 4.350 0.017 0.000 0.193 237 E C 0.732 177.360 176.600 0.047 0.000 1.049 237 E CA 0.005 56.431 56.400 0.044 0.000 0.870 237 E CB 0.246 29.965 29.700 0.032 0.000 0.944 237 E HN 0.174 nan 8.360 nan 0.000 0.492 238 L N 0.948 122.222 121.223 0.085 0.000 2.664 238 L HA 0.039 4.389 4.340 0.017 0.000 0.233 238 L C 2.006 178.993 176.870 0.196 0.000 1.113 238 L CA 0.643 55.542 54.840 0.098 0.000 0.896 238 L CB 0.232 42.380 42.059 0.149 0.000 1.163 238 L HN -0.013 nan 8.230 nan 0.000 0.497 239 K N -1.251 119.259 120.400 0.184 0.000 2.148 239 K HA -0.014 4.316 4.320 0.017 0.000 0.204 239 K C 1.890 178.587 176.600 0.161 0.000 1.050 239 K CA 1.411 57.820 56.287 0.204 0.000 0.942 239 K CB -0.681 31.887 32.500 0.113 0.000 0.724 239 K HN 0.187 nan 8.250 nan 0.000 0.446 240 G N 1.438 110.292 108.800 0.089 0.000 2.402 240 G HA2 -0.198 3.773 3.960 0.017 0.000 0.216 240 G HA3 -0.198 3.773 3.960 0.017 0.000 0.216 240 G C 1.751 176.683 174.900 0.053 0.000 1.162 240 G CA 0.871 46.003 45.100 0.055 0.000 0.777 240 G HN 0.450 nan 8.290 nan 0.000 0.539 241 A N -0.009 122.816 122.820 0.009 0.000 1.933 241 A HA 0.043 4.373 4.320 0.017 0.000 0.218 241 A C 2.180 179.832 177.584 0.114 0.000 1.175 241 A CA 1.360 53.378 52.037 -0.031 0.000 0.628 241 A CB -0.599 18.351 19.000 -0.083 0.000 0.814 241 A HN 0.449 nan 8.150 nan 0.000 0.444 242 Y N -0.381 120.030 120.300 0.185 0.000 2.114 242 Y HA -0.191 4.368 4.550 0.014 0.000 0.284 242 Y C 2.653 178.646 175.900 0.156 0.000 1.143 242 Y CA 1.469 59.689 58.100 0.200 0.000 1.135 242 Y CB -0.326 38.203 38.460 0.114 0.000 0.980 242 Y HN 0.107 nan 8.280 nan 0.000 0.499 243 V N -0.606 119.462 119.914 0.258 0.000 2.332 243 V HA -0.351 3.779 4.120 0.017 0.000 0.248 243 V C 1.968 178.118 176.094 0.093 0.000 1.055 243 V CA 2.066 64.448 62.300 0.137 0.000 1.038 243 V CB -1.015 30.854 31.823 0.078 0.000 0.651 243 V HN 0.494 nan 8.190 nan 0.000 0.450 244 Y N 0.648 120.921 120.300 -0.046 0.000 2.102 244 Y HA -0.316 4.244 4.550 0.017 0.000 0.280 244 Y C 2.116 177.910 175.900 -0.177 0.000 1.178 244 Y CA 2.061 60.049 58.100 -0.185 0.000 1.146 244 Y CB -0.496 37.736 38.460 -0.380 0.000 0.968 244 Y HN 0.247 nan 8.280 nan 0.000 0.504 245 F N -0.411 119.537 119.950 -0.003 0.000 2.293 245 F HA 0.061 4.598 4.527 0.017 0.000 0.297 245 F C 2.525 178.293 175.800 -0.053 0.000 1.089 245 F CA 0.955 58.907 58.000 -0.080 0.000 1.377 245 F CB -1.035 38.006 39.000 0.069 0.000 1.051 245 F HN 0.143 nan 8.300 nan 0.000 0.511 246 A N -0.571 122.358 122.820 0.182 0.000 2.119 246 A HA 0.030 4.361 4.320 0.017 0.000 0.217 246 A C 1.510 179.115 177.584 0.035 0.000 1.153 246 A CA 0.910 53.019 52.037 0.121 0.000 0.692 246 A CB -0.803 18.275 19.000 0.130 0.000 0.799 246 A HN 0.323 nan 8.150 nan 0.000 0.458 247 S N -1.029 114.659 115.700 -0.020 0.000 2.745 247 S HA 0.423 4.903 4.470 0.017 0.000 0.292 247 S C -0.283 174.269 174.600 -0.079 0.000 1.127 247 S CA -0.369 57.804 58.200 -0.044 0.000 1.007 247 S CB 0.734 63.907 63.200 -0.045 0.000 1.165 247 S HN 0.072 nan 8.310 nan 0.000 0.544 248 D N 0.431 120.803 120.400 -0.047 0.000 2.413 248 D HA 0.444 5.094 4.640 0.017 0.000 0.237 248 D C 1.039 177.307 176.300 -0.054 0.000 1.171 248 D CA 0.232 54.213 54.000 -0.032 0.000 0.839 248 D CB -0.166 40.655 40.800 0.035 0.000 0.950 248 D HN 0.609 nan 8.370 nan 0.000 0.499 249 A N -0.130 122.607 122.820 -0.138 0.000 2.308 249 A HA 0.140 4.470 4.320 0.017 0.000 0.217 249 A C 1.171 178.601 177.584 -0.257 0.000 1.216 249 A CA 0.023 51.974 52.037 -0.144 0.000 0.864 249 A CB 0.257 19.183 19.000 -0.124 0.000 0.902 249 A HN 0.131 nan 8.150 nan 0.000 0.499 250 S N -1.484 114.021 115.700 -0.324 0.000 2.941 250 S HA 0.065 4.545 4.470 0.017 0.000 0.248 250 S C 0.824 175.382 174.600 -0.070 0.000 0.962 250 S CA 0.439 58.467 58.200 -0.285 0.000 1.092 250 S CB -0.945 61.854 63.200 -0.669 0.000 1.113 250 S HN 0.434 nan 8.310 nan 0.000 0.512 251 T N -2.004 112.542 114.554 -0.013 0.000 2.996 251 T HA -0.109 4.252 4.350 0.017 0.000 0.271 251 T C 0.787 175.567 174.700 0.135 0.000 1.126 251 T CA 0.980 63.103 62.100 0.039 0.000 1.103 251 T CB -0.599 68.291 68.868 0.037 0.000 0.870 251 T HN 0.540 nan 8.240 nan 0.000 0.528 252 Y N 2.227 122.521 120.300 -0.010 0.000 2.557 252 Y HA 0.323 4.883 4.550 0.017 0.000 0.247 252 Y C 0.638 176.557 175.900 0.033 0.000 1.164 252 Y CA -0.988 57.117 58.100 0.009 0.000 1.218 252 Y CB 0.427 38.895 38.460 0.014 0.000 1.210 252 Y HN 0.291 nan 8.280 nan 0.000 0.529 253 T N -1.171 113.413 114.554 0.050 0.000 2.821 253 T HA 0.529 4.889 4.350 0.017 0.000 0.307 253 T C -0.375 174.349 174.700 0.040 0.000 1.034 253 T CA -0.413 61.724 62.100 0.061 0.000 0.953 253 T CB 1.215 70.213 68.868 0.216 0.000 0.968 253 T HN 0.112 nan 8.240 nan 0.000 0.462 254 T N 1.983 116.505 114.554 -0.053 0.000 2.933 254 T HA 0.594 4.954 4.350 0.017 0.000 0.305 254 T C 0.859 175.499 174.700 -0.100 0.000 1.092 254 T CA 0.597 62.651 62.100 -0.076 0.000 1.008 254 T CB 0.752 69.552 68.868 -0.113 0.000 1.102 254 T HN 1.832 nan 8.240 nan 0.000 0.469 255 G N 1.986 110.715 108.800 -0.118 0.000 2.160 255 G HA2 0.133 4.103 3.960 0.017 0.000 0.244 255 G HA3 0.133 4.103 3.960 0.017 0.000 0.244 255 G C 0.202 175.053 174.900 -0.080 0.000 1.022 255 G CA 0.202 45.228 45.100 -0.124 0.000 0.741 255 G HN 1.243 nan 8.290 nan 0.000 0.508 256 A N -0.803 121.978 122.820 -0.065 0.000 2.299 256 A HA 0.849 5.180 4.320 0.017 0.000 0.332 256 A C -0.281 177.264 177.584 -0.064 0.000 1.131 256 A CA 0.219 52.255 52.037 -0.001 0.000 0.844 256 A CB 1.491 20.571 19.000 0.133 0.000 1.251 256 A HN 0.742 nan 8.150 nan 0.000 0.486 257 D N -0.655 119.754 120.400 0.014 0.000 2.780 257 D HA 0.502 5.153 4.640 0.017 0.000 0.242 257 D C -1.554 174.796 176.300 0.083 0.000 1.135 257 D CA -0.290 53.715 54.000 0.009 0.000 0.859 257 D CB 1.533 42.369 40.800 0.059 0.000 1.530 257 D HN 0.416 nan 8.370 nan 0.000 0.493 258 L N 4.634 125.916 121.223 0.097 0.000 2.372 258 L HA 0.502 4.852 4.340 0.017 0.000 0.273 258 L C -1.718 175.163 176.870 0.018 0.000 0.989 258 L CA -0.521 54.374 54.840 0.092 0.000 0.841 258 L CB 1.202 43.375 42.059 0.190 0.000 1.225 258 L HN 0.539 nan 8.230 nan 0.000 0.414 259 L N 6.061 127.258 121.223 -0.043 0.000 2.410 259 L HA 0.338 4.688 4.340 0.017 0.000 0.273 259 L C -0.250 176.587 176.870 -0.055 0.000 1.152 259 L CA 0.272 55.061 54.840 -0.085 0.000 0.855 259 L CB 0.618 42.566 42.059 -0.185 0.000 1.129 259 L HN 0.600 nan 8.230 nan 0.000 0.463 260 I N 3.691 124.234 120.570 -0.045 0.000 2.595 260 I HA 0.162 4.342 4.170 0.017 0.000 0.275 260 I C -0.568 175.533 176.117 -0.027 0.000 1.092 260 I CA -0.182 61.098 61.300 -0.034 0.000 1.145 260 I CB 0.868 38.847 38.000 -0.034 0.000 1.276 260 I HN 0.614 nan 8.210 nan 0.000 0.497 261 D N 2.533 122.924 120.400 -0.014 0.000 2.556 261 D HA 0.147 4.797 4.640 0.017 0.000 0.237 261 D C 1.197 177.536 176.300 0.065 0.000 1.296 261 D CA 0.103 54.106 54.000 0.006 0.000 0.807 261 D CB 0.807 41.614 40.800 0.011 0.000 1.084 261 D HN 0.569 nan 8.370 nan 0.000 0.510 262 G N 0.250 109.079 108.800 0.048 0.000 2.168 262 G HA2 -0.109 3.861 3.960 0.017 0.000 0.263 262 G HA3 -0.109 3.861 3.960 0.017 0.000 0.263 262 G C 1.225 176.170 174.900 0.076 0.000 0.977 262 G CA 0.604 45.742 45.100 0.063 0.000 0.659 262 G HN 1.459 nan 8.290 nan 0.000 0.533 263 G N -1.838 107.004 108.800 0.071 0.000 2.176 263 G HA2 -0.236 3.734 3.960 0.017 0.000 0.232 263 G HA3 -0.236 3.734 3.960 0.017 0.000 0.232 263 G C 0.855 175.809 174.900 0.090 0.000 0.986 263 G CA 1.213 46.346 45.100 0.056 0.000 0.643 263 G HN 1.442 nan 8.290 nan 0.000 0.522 264 Y N 2.211 122.517 120.300 0.011 0.000 2.151 264 Y HA -0.206 4.354 4.550 0.017 0.000 0.284 264 Y C 3.010 178.912 175.900 0.004 0.000 1.166 264 Y CA 3.303 61.420 58.100 0.029 0.000 1.163 264 Y CB -0.096 38.386 38.460 0.037 0.000 0.974 264 Y HN 0.499 nan 8.280 nan 0.000 0.511 265 T N -4.260 110.373 114.554 0.132 0.000 3.160 265 T HA -0.062 4.298 4.350 0.017 0.000 0.257 265 T C 1.637 176.317 174.700 -0.035 0.000 1.147 265 T CA 1.034 63.155 62.100 0.034 0.000 1.064 265 T CB -0.448 68.413 68.868 -0.011 0.000 0.949 265 T HN 0.286 nan 8.240 nan 0.000 0.526 266 T N 1.107 115.636 114.554 -0.041 0.000 3.023 266 T HA 0.145 4.506 4.350 0.017 0.000 0.266 266 T C 1.017 175.679 174.700 -0.063 0.000 1.093 266 T CA 0.382 62.456 62.100 -0.045 0.000 1.129 266 T CB -0.018 68.832 68.868 -0.030 0.000 0.899 266 T HN 0.496 nan 8.240 nan 0.000 0.491 267 R N 0.000 120.437 120.500 -0.104 0.000 2.786 267 R HA 0.000 4.350 4.340 0.017 0.000 0.208 267 R CA 0.000 56.032 56.100 -0.113 0.000 0.921 267 R CB 0.000 30.211 30.300 -0.148 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535