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 2uzh_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPRVGLGTDV HPIEAGRPCR LLCLEFDDAD GCAXXSDGDV AAHALCDALL DATA SEQUENCE SAAGLGDLGT IFGTDRPQWR GASGADMIRH VRGLVENAGF VIGNATVQVI DATA SEQUENCE GNRPKVGPRR EEAQQVLSEL VGAPVSVSAT TTDGLGLTGR GEGLAAIATA DATA SEQUENCE LVAAE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.896 176.870 0.043 0.000 1.165 3 L CA 0.000 54.858 54.840 0.030 0.000 0.813 3 L CB 0.000 42.072 42.059 0.022 0.000 0.961 4 P HA 0.463 nan 4.420 nan 0.000 0.274 4 P C -1.320 175.987 177.300 0.011 0.000 1.246 4 P CA -0.530 62.591 63.100 0.034 0.000 0.795 4 P CB 0.797 32.509 31.700 0.020 0.000 1.006 5 R N -0.131 120.357 120.500 -0.020 0.000 2.562 5 R HA 0.609 4.949 4.340 -0.000 0.000 0.298 5 R C -0.687 175.562 176.300 -0.085 0.000 0.961 5 R CA -1.046 55.016 56.100 -0.063 0.000 0.881 5 R CB 2.163 32.386 30.300 -0.127 0.000 1.159 5 R HN 0.274 nan 8.270 nan 0.000 0.450 6 V N 1.685 121.557 119.914 -0.069 0.000 2.612 6 V HA 0.880 5.000 4.120 -0.000 0.000 0.301 6 V C -0.194 175.854 176.094 -0.077 0.000 1.046 6 V CA -0.141 62.121 62.300 -0.064 0.000 0.946 6 V CB 1.764 33.563 31.823 -0.040 0.000 1.003 6 V HN 0.908 nan 8.190 nan 0.000 0.459 7 G N 4.261 113.018 108.800 -0.073 0.000 2.690 7 G HA2 0.706 4.666 3.960 -0.000 0.000 0.291 7 G HA3 0.706 4.666 3.960 -0.000 0.000 0.291 7 G C -2.023 172.846 174.900 -0.051 0.000 1.403 7 G CA -0.615 44.443 45.100 -0.070 0.000 0.864 7 G HN 1.066 nan 8.290 nan 0.000 0.480 8 L N -0.123 121.074 121.223 -0.043 0.000 2.466 8 L HA 0.907 5.247 4.340 -0.000 0.000 0.258 8 L C -0.249 176.604 176.870 -0.029 0.000 0.973 8 L CA -0.460 54.360 54.840 -0.033 0.000 0.826 8 L CB 2.405 44.447 42.059 -0.028 0.000 1.372 8 L HN 1.016 nan 8.230 nan 0.000 0.409 9 G N 0.674 109.460 108.800 -0.023 0.000 2.719 9 G HA2 0.604 4.564 3.960 -0.000 0.000 0.298 9 G HA3 0.604 4.564 3.960 -0.000 0.000 0.298 9 G C -1.235 173.654 174.900 -0.018 0.000 1.411 9 G CA 0.028 45.117 45.100 -0.017 0.000 0.991 9 G HN 0.702 nan 8.290 nan 0.000 0.509 10 T N -1.284 113.259 114.554 -0.018 0.000 2.901 10 T HA 0.792 5.141 4.350 -0.000 0.000 0.293 10 T C -1.589 173.090 174.700 -0.034 0.000 1.084 10 T CA -0.771 61.312 62.100 -0.028 0.000 1.008 10 T CB 2.827 71.679 68.868 -0.028 0.000 1.170 10 T HN 0.546 nan 8.240 nan 0.000 0.509 11 D N -0.537 119.823 120.400 -0.067 0.000 2.706 11 D HA 0.545 5.185 4.640 -0.000 0.000 0.225 11 D C -1.861 174.335 176.300 -0.173 0.000 1.241 11 D CA -0.340 53.591 54.000 -0.115 0.000 0.784 11 D CB 2.385 43.101 40.800 -0.140 0.000 1.521 11 D HN 0.663 nan 8.370 nan 0.000 0.461 12 V N 3.504 123.306 119.914 -0.187 0.000 2.760 12 V HA 0.617 4.736 4.120 -0.000 0.000 0.309 12 V C -1.550 174.488 176.094 -0.092 0.000 1.077 12 V CA -0.232 61.983 62.300 -0.141 0.000 0.910 12 V CB 1.797 33.593 31.823 -0.045 0.000 1.008 12 V HN 0.750 nan 8.190 nan 0.000 0.424 13 H N 5.574 124.635 119.070 -0.014 0.000 2.768 13 H HA 0.568 5.124 4.556 -0.000 0.000 0.371 13 H C -2.684 172.634 175.328 -0.017 0.000 1.151 13 H CA -2.293 53.749 56.048 -0.011 0.000 1.165 13 H CB 2.710 32.456 29.762 -0.025 0.000 1.722 13 H HN 0.470 nan 8.280 nan 0.000 0.543 14 P HA 0.109 nan 4.420 nan 0.000 0.274 14 P C -0.335 176.987 177.300 0.037 0.000 1.231 14 P CA -0.114 63.018 63.100 0.053 0.000 0.790 14 P CB 1.007 32.725 31.700 0.029 0.000 0.951 15 I N 1.527 122.107 120.570 0.018 0.000 2.428 15 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 15 I C 0.884 177.001 176.117 0.001 0.000 1.019 15 I CA -0.076 61.227 61.300 0.005 0.000 1.351 15 I CB 0.592 38.589 38.000 -0.005 0.000 1.412 15 I HN 0.324 nan 8.210 nan 0.000 0.513 16 E N 4.974 125.172 120.200 -0.002 0.000 2.199 16 E HA 0.545 4.894 4.350 -0.000 0.000 0.265 16 E C -0.853 175.746 176.600 -0.002 0.000 0.882 16 E CA -0.886 55.512 56.400 -0.004 0.000 0.759 16 E CB 1.788 31.483 29.700 -0.008 0.000 1.148 16 E HN 0.717 nan 8.360 nan 0.000 0.412 17 A N 2.659 125.478 122.820 -0.002 0.000 2.520 17 A HA 0.445 4.765 4.320 -0.000 0.000 0.245 17 A C 1.223 178.808 177.584 0.002 0.000 1.072 17 A CA 0.976 53.013 52.037 -0.000 0.000 0.761 17 A CB -0.212 18.787 19.000 -0.000 0.000 1.004 17 A HN 1.020 nan 8.150 nan 0.000 0.499 18 G N 1.446 110.248 108.800 0.004 0.000 2.336 18 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.233 18 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.233 18 G C 0.739 175.643 174.900 0.007 0.000 1.053 18 G CA 0.332 45.435 45.100 0.006 0.000 0.625 18 G HN 0.865 nan 8.290 nan 0.000 0.511 19 R N 1.871 122.375 120.500 0.006 0.000 2.585 19 R HA 0.283 4.623 4.340 -0.000 0.000 0.275 19 R C -2.300 174.010 176.300 0.016 0.000 1.018 19 R CA -0.925 55.179 56.100 0.007 0.000 1.072 19 R CB 0.062 30.362 30.300 0.001 0.000 0.953 19 R HN 0.184 nan 8.270 nan 0.000 0.419 20 P HA 0.002 nan 4.420 nan 0.000 0.271 20 P C -0.344 176.984 177.300 0.046 0.000 1.226 20 P CA -0.188 62.932 63.100 0.033 0.000 0.765 20 P CB 0.441 32.157 31.700 0.027 0.000 0.835 21 C N 6.865 126.209 119.300 0.074 0.000 2.459 21 C HA 0.194 4.653 4.460 -0.000 0.000 0.358 21 C C 0.273 175.360 174.990 0.161 0.000 1.162 21 C CA -0.560 58.521 59.018 0.104 0.000 1.559 21 C CB -1.838 25.976 27.740 0.123 0.000 2.132 21 C HN 0.345 nan 8.230 nan 0.000 0.536 22 R N 5.814 126.379 120.500 0.107 0.000 2.229 22 R HA 0.619 4.959 4.340 -0.000 0.000 0.332 22 R C -0.747 175.623 176.300 0.115 0.000 0.989 22 R CA -0.372 55.794 56.100 0.110 0.000 0.842 22 R CB 0.890 31.224 30.300 0.056 0.000 1.119 22 R HN 0.772 nan 8.270 nan 0.000 0.456 23 L N 4.197 125.543 121.223 0.205 0.000 2.526 23 L HA 0.281 4.621 4.340 -0.000 0.000 0.263 23 L C -0.016 176.992 176.870 0.230 0.000 0.943 23 L CA -0.663 54.279 54.840 0.171 0.000 0.859 23 L CB 1.299 43.424 42.059 0.111 0.000 1.313 23 L HN 0.691 nan 8.230 nan 0.000 0.406 24 L N 4.069 125.359 121.223 0.113 0.000 4.040 24 L HA -0.300 4.040 4.340 -0.000 0.000 0.410 24 L C 0.793 177.710 176.870 0.080 0.000 1.187 24 L CA 0.520 55.421 54.840 0.101 0.000 0.956 24 L CB -1.816 40.333 42.059 0.150 0.000 2.022 24 L HN 0.938 nan 8.230 nan 0.000 0.897 25 C N -1.447 117.892 119.300 0.065 0.000 4.358 25 C HA -0.203 4.256 4.460 -0.000 0.000 0.287 25 C C 0.975 175.970 174.990 0.008 0.000 1.414 25 C CA 0.973 60.014 59.018 0.038 0.000 1.949 25 C CB -2.647 25.112 27.740 0.033 0.000 1.274 25 C HN 0.508 nan 8.230 nan 0.000 0.793 26 L N -0.457 120.768 121.223 0.003 0.000 2.286 26 L HA 0.624 4.964 4.340 -0.000 0.000 0.265 26 L C 0.154 176.952 176.870 -0.120 0.000 1.012 26 L CA -0.543 54.217 54.840 -0.133 0.000 0.818 26 L CB 1.071 42.926 42.059 -0.340 0.000 1.337 26 L HN 0.130 nan 8.230 nan 0.000 0.438 27 E N 0.943 121.017 120.200 -0.211 0.000 2.133 27 E HA 0.350 4.700 4.350 -0.000 0.000 0.274 27 E C -1.544 174.908 176.600 -0.247 0.000 0.930 27 E CA -0.351 55.982 56.400 -0.111 0.000 0.770 27 E CB 1.430 31.095 29.700 -0.059 0.000 1.104 27 E HN 0.236 nan 8.360 nan 0.000 0.403 28 F N 2.486 122.433 119.950 -0.005 0.000 2.329 28 F HA 0.159 4.686 4.527 -0.000 0.000 0.362 28 F C 0.301 176.099 175.800 -0.004 0.000 1.113 28 F CA -0.770 57.227 58.000 -0.005 0.000 1.212 28 F CB 0.569 39.566 39.000 -0.006 0.000 1.509 28 F HN 0.275 nan 8.300 nan 0.000 0.546 29 D N 2.642 123.092 120.400 0.084 0.000 2.688 29 D HA 0.038 4.678 4.640 -0.000 0.000 0.228 29 D C 0.595 176.932 176.300 0.061 0.000 1.116 29 D CA 0.640 54.673 54.000 0.056 0.000 1.023 29 D CB 0.633 41.444 40.800 0.017 0.000 1.100 29 D HN 0.640 nan 8.370 nan 0.000 0.487 30 D N -0.927 119.524 120.400 0.084 0.000 2.167 30 D HA 0.114 4.754 4.640 -0.000 0.000 0.191 30 D C -0.363 175.976 176.300 0.066 0.000 1.452 30 D CA -0.077 53.976 54.000 0.089 0.000 1.235 30 D CB 0.134 41.030 40.800 0.159 0.000 2.541 30 D HN 0.182 nan 8.370 nan 0.000 0.275 31 A N 0.049 122.913 122.820 0.073 0.000 2.312 31 A HA 0.625 4.945 4.320 -0.000 0.000 0.310 31 A C -1.110 176.487 177.584 0.022 0.000 1.139 31 A CA -0.577 51.475 52.037 0.025 0.000 0.886 31 A CB 0.851 19.838 19.000 -0.021 0.000 1.350 31 A HN 0.209 nan 8.150 nan 0.000 0.479 32 D N -0.064 120.337 120.400 0.002 0.000 2.255 32 D HA 0.484 5.123 4.640 -0.000 0.000 0.249 32 D C 0.248 176.540 176.300 -0.014 0.000 1.078 32 D CA 1.397 55.397 54.000 0.001 0.000 0.896 32 D CB 1.247 42.044 40.800 -0.004 0.000 1.194 32 D HN 1.325 nan 8.370 nan 0.000 0.429 33 G N 0.941 109.738 108.800 -0.005 0.000 2.768 33 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.666 33 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.666 33 G C -0.451 174.450 174.900 0.003 0.000 1.162 33 G CA -0.944 44.161 45.100 0.009 0.000 1.226 33 G HN 0.591 nan 8.290 nan 0.000 0.535 34 C N 1.504 120.808 119.300 0.006 0.000 2.366 34 C HA 0.963 5.423 4.460 -0.000 0.000 0.345 34 C C 1.213 176.184 174.990 -0.033 0.000 1.209 34 C CA 0.625 59.648 59.018 0.009 0.000 2.050 34 C CB 0.909 28.685 27.740 0.061 0.000 2.359 34 C HN 1.391 nan 8.230 nan 0.000 0.527 39 D N 2.212 122.645 120.400 0.055 0.000 2.328 39 D HA 0.404 5.044 4.640 -0.000 0.000 0.221 39 D C 1.379 177.679 176.300 -0.000 0.000 1.072 39 D CA 0.828 54.843 54.000 0.024 0.000 0.850 39 D CB -0.247 40.573 40.800 0.034 0.000 0.922 39 D HN 1.560 nan 8.370 nan 0.000 0.516 40 G N 0.922 109.708 108.800 -0.022 0.000 2.160 40 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.251 40 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.251 40 G C -0.141 174.749 174.900 -0.015 0.000 1.008 40 G CA 0.133 45.211 45.100 -0.036 0.000 0.724 40 G HN 0.496 nan 8.290 nan 0.000 0.514 41 D N 0.423 120.712 120.400 -0.186 0.000 2.455 41 D HA 0.327 4.967 4.640 -0.000 0.000 0.234 41 D C 1.574 177.591 176.300 -0.472 0.000 1.224 41 D CA 0.316 54.182 54.000 -0.223 0.000 0.999 41 D CB 0.691 41.432 40.800 -0.098 0.000 1.072 41 D HN 0.084 nan 8.370 nan 0.000 0.514 42 V N 4.188 123.911 119.914 -0.318 0.000 2.392 42 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 42 V C 2.107 178.075 176.094 -0.211 0.000 1.059 42 V CA 2.485 64.556 62.300 -0.381 0.000 1.051 42 V CB -0.248 31.390 31.823 -0.308 0.000 0.658 42 V HN 0.630 nan 8.190 nan 0.000 0.455 43 A N -0.632 122.111 122.820 -0.128 0.000 1.929 43 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 43 A C 2.392 179.968 177.584 -0.012 0.000 1.176 43 A CA 1.800 53.804 52.037 -0.055 0.000 0.628 43 A CB -0.813 18.171 19.000 -0.026 0.000 0.816 43 A HN 0.723 nan 8.150 nan 0.000 0.444 44 A N -0.541 122.275 122.820 -0.007 0.000 1.902 44 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 44 A C 1.934 179.618 177.584 0.166 0.000 1.181 44 A CA 1.599 53.681 52.037 0.074 0.000 0.623 44 A CB -1.018 18.040 19.000 0.095 0.000 0.818 44 A HN 0.769 nan 8.150 nan 0.000 0.443 45 H N -0.782 118.280 119.070 -0.014 0.000 2.326 45 H HA -0.026 4.530 4.556 -0.000 0.000 0.301 45 H C 2.601 177.915 175.328 -0.024 0.000 1.081 45 H CA 0.669 56.707 56.048 -0.017 0.000 1.334 45 H CB -0.030 29.720 29.762 -0.019 0.000 1.385 45 H HN 0.564 nan 8.280 nan 0.000 0.504 46 A N 1.316 124.187 122.820 0.085 0.000 1.908 46 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 46 A C 2.335 179.932 177.584 0.021 0.000 1.181 46 A CA 1.389 53.440 52.037 0.024 0.000 0.627 46 A CB -0.698 18.293 19.000 -0.014 0.000 0.818 46 A HN 0.276 nan 8.150 nan 0.000 0.445 47 L N -0.323 120.916 121.223 0.028 0.000 2.046 47 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 47 L C 2.568 179.451 176.870 0.021 0.000 1.077 47 L CA 2.043 56.895 54.840 0.020 0.000 0.747 47 L CB -0.841 41.233 42.059 0.026 0.000 0.896 47 L HN 0.497 nan 8.230 nan 0.000 0.432 48 C N -0.421 118.906 119.300 0.044 0.000 2.413 48 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 48 C C 2.410 177.408 174.990 0.015 0.000 1.228 48 C CA 0.931 59.974 59.018 0.043 0.000 1.731 48 C CB -1.046 26.742 27.740 0.081 0.000 2.042 48 C HN 0.575 nan 8.230 nan 0.000 0.468 49 D N 0.591 121.001 120.400 0.016 0.000 2.149 49 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 49 D C 2.240 178.524 176.300 -0.026 0.000 0.990 49 D CA 1.666 55.662 54.000 -0.006 0.000 0.839 49 D CB -0.425 40.376 40.800 0.001 0.000 0.948 49 D HN 0.521 nan 8.370 nan 0.000 0.460 50 A N 0.286 123.092 122.820 -0.023 0.000 1.898 50 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 50 A C 2.397 179.946 177.584 -0.059 0.000 1.181 50 A CA 0.829 52.844 52.037 -0.038 0.000 0.620 50 A CB -0.664 18.319 19.000 -0.029 0.000 0.819 50 A HN 0.212 nan 8.150 nan 0.000 0.442 51 L N -0.701 120.490 121.223 -0.053 0.000 2.056 51 L HA -0.143 4.196 4.340 -0.000 0.000 0.207 51 L C 2.566 179.372 176.870 -0.107 0.000 1.078 51 L CA 0.971 55.765 54.840 -0.076 0.000 0.749 51 L CB -0.502 41.527 42.059 -0.049 0.000 0.901 51 L HN 0.359 nan 8.230 nan 0.000 0.433 52 L N -0.569 120.602 121.223 -0.087 0.000 2.046 52 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 52 L C 2.924 179.729 176.870 -0.107 0.000 1.077 52 L CA 1.603 56.383 54.840 -0.100 0.000 0.747 52 L CB -0.661 41.346 42.059 -0.088 0.000 0.896 52 L HN 0.403 nan 8.230 nan 0.000 0.432 53 S N 0.248 115.894 115.700 -0.091 0.000 2.368 53 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 53 S C 2.206 176.732 174.600 -0.124 0.000 1.029 53 S CA 0.886 59.033 58.200 -0.088 0.000 0.988 53 S CB -0.397 62.766 63.200 -0.063 0.000 0.838 53 S HN 0.333 nan 8.310 nan 0.000 0.462 54 A N 1.884 124.611 122.820 -0.154 0.000 1.948 54 A HA 0.221 4.541 4.320 -0.000 0.000 0.220 54 A C 2.418 179.770 177.584 -0.386 0.000 1.177 54 A CA 1.904 53.808 52.037 -0.223 0.000 0.636 54 A CB -1.355 17.516 19.000 -0.215 0.000 0.815 54 A HN 1.082 nan 8.150 nan 0.000 0.449 55 A N -1.959 120.608 122.820 -0.421 0.000 2.251 55 A HA 0.426 4.746 4.320 -0.000 0.000 0.209 55 A C 1.708 179.165 177.584 -0.211 0.000 1.187 55 A CA 1.125 52.787 52.037 -0.626 0.000 0.823 55 A CB -0.907 17.851 19.000 -0.404 0.000 0.846 55 A HN 1.959 nan 8.150 nan 0.000 0.486 56 G N -0.694 108.026 108.800 -0.135 0.000 2.221 56 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.265 56 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.265 56 G C 0.378 175.266 174.900 -0.020 0.000 1.041 56 G CA 0.508 45.581 45.100 -0.044 0.000 0.807 56 G HN 0.564 nan 8.290 nan 0.000 0.502 57 L N -0.450 120.745 121.223 -0.047 0.000 2.769 57 L HA 0.521 4.861 4.340 -0.000 0.000 0.240 57 L C 1.628 178.457 176.870 -0.068 0.000 1.163 57 L CA 0.324 55.136 54.840 -0.047 0.000 0.962 57 L CB -0.110 41.913 42.059 -0.059 0.000 1.258 57 L HN 1.078 nan 8.230 nan 0.000 0.513 58 G N 1.176 109.940 108.800 -0.060 0.000 2.451 58 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.208 58 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.208 58 G C -1.328 173.534 174.900 -0.063 0.000 1.248 58 G CA -0.109 44.956 45.100 -0.059 0.000 0.989 58 G HN 0.353 nan 8.290 nan 0.000 0.559 59 D N -1.436 118.928 120.400 -0.060 0.000 2.758 59 D HA 0.635 5.275 4.640 -0.000 0.000 0.279 59 D C 1.764 178.035 176.300 -0.049 0.000 1.111 59 D CA -0.404 53.569 54.000 -0.044 0.000 1.109 59 D CB 0.039 40.826 40.800 -0.022 0.000 1.428 59 D HN 0.515 nan 8.370 nan 0.000 0.586 60 L N -0.268 120.956 121.223 0.002 0.000 2.079 60 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 60 L C 2.368 179.273 176.870 0.059 0.000 1.081 60 L CA 1.874 56.764 54.840 0.084 0.000 0.752 60 L CB -0.791 41.312 42.059 0.072 0.000 0.896 60 L HN 0.676 nan 8.230 nan 0.000 0.433 61 G N -0.520 108.291 108.800 0.018 0.000 2.402 61 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 61 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 61 G C 1.557 176.445 174.900 -0.021 0.000 1.162 61 G CA 1.157 46.265 45.100 0.015 0.000 0.777 61 G HN 0.291 nan 8.290 nan 0.000 0.539 62 T N 1.189 115.712 114.554 -0.051 0.000 2.653 62 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 62 T C 2.295 176.914 174.700 -0.135 0.000 1.035 62 T CA 1.380 63.435 62.100 -0.075 0.000 1.154 62 T CB -0.107 68.711 68.868 -0.083 0.000 0.862 62 T HN 0.251 nan 8.240 nan 0.000 0.441 63 I N -1.215 119.196 120.570 -0.266 0.000 3.081 63 I HA 0.163 4.333 4.170 -0.000 0.000 0.274 63 I C 1.116 176.792 176.117 -0.735 0.000 1.178 63 I CA 0.715 61.696 61.300 -0.532 0.000 1.460 63 I CB 0.222 37.756 38.000 -0.776 0.000 1.137 63 I HN 0.154 nan 8.210 nan 0.000 0.443 64 F N 0.567 120.382 119.950 -0.226 0.000 2.678 64 F HA 0.431 4.958 4.527 -0.000 0.000 0.305 64 F C 1.592 177.372 175.800 -0.033 0.000 1.090 64 F CA 0.090 57.896 58.000 -0.323 0.000 1.272 64 F CB -0.179 38.550 39.000 -0.452 0.000 1.060 64 F HN 0.057 nan 8.300 nan 0.000 0.576 65 G N 0.802 109.654 108.800 0.087 0.000 2.633 65 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.263 65 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.263 65 G C -0.149 174.814 174.900 0.105 0.000 1.310 65 G CA 0.053 45.209 45.100 0.094 0.000 0.914 65 G HN 0.274 nan 8.290 nan 0.000 0.569 66 T N -0.576 114.032 114.554 0.089 0.000 2.792 66 T HA 0.473 4.823 4.350 -0.000 0.000 0.280 66 T C 0.286 175.036 174.700 0.083 0.000 0.990 66 T CA 1.241 63.387 62.100 0.077 0.000 0.960 66 T CB 0.922 69.821 68.868 0.052 0.000 0.939 66 T HN 1.293 nan 8.240 nan 0.000 0.439 67 D N 2.436 122.886 120.400 0.084 0.000 2.713 67 D HA -0.180 4.460 4.640 -0.000 0.000 0.231 67 D C 0.184 176.543 176.300 0.098 0.000 1.173 67 D CA 0.720 54.769 54.000 0.082 0.000 0.628 67 D CB -0.549 40.283 40.800 0.053 0.000 1.033 67 D HN 0.499 nan 8.370 nan 0.000 0.419 68 R N 0.000 120.593 120.500 0.154 0.000 2.522 68 R HA 0.165 4.505 4.340 -0.000 0.000 0.284 68 R C -1.323 175.050 176.300 0.122 0.000 1.032 68 R CA -0.905 55.298 56.100 0.172 0.000 1.049 68 R CB 0.653 31.146 30.300 0.322 0.000 0.956 68 R HN 0.057 nan 8.270 nan 0.000 0.422 69 P HA -0.200 nan 4.420 nan 0.000 0.217 69 P C 0.460 177.727 177.300 -0.056 0.000 1.150 69 P CA 1.043 64.144 63.100 0.001 0.000 0.832 69 P CB 0.116 31.805 31.700 -0.019 0.000 0.787 70 Q N -1.443 118.265 119.800 -0.153 0.000 2.378 70 Q HA -0.114 4.226 4.340 -0.000 0.000 0.205 70 Q C 0.938 176.634 176.000 -0.506 0.000 0.954 70 Q CA 1.211 56.776 55.803 -0.396 0.000 0.901 70 Q CB -0.943 27.446 28.738 -0.582 0.000 0.981 70 Q HN 0.412 nan 8.270 nan 0.000 0.483 71 W N 1.142 122.462 121.300 0.033 0.000 3.008 71 W HA 0.375 5.035 4.660 -0.000 0.000 0.355 71 W C 0.207 176.717 176.519 -0.015 0.000 1.095 71 W CA -0.960 56.399 57.345 0.023 0.000 1.738 71 W CB 0.721 30.245 29.460 0.107 0.000 1.091 71 W HN -0.201 nan 8.180 nan 0.000 0.574 72 R N 1.539 122.128 120.500 0.148 0.000 2.513 72 R HA 0.165 4.505 4.340 -0.000 0.000 0.333 72 R C 1.114 177.450 176.300 0.060 0.000 0.925 72 R CA 1.288 57.439 56.100 0.085 0.000 1.072 72 R CB -0.427 29.901 30.300 0.045 0.000 0.914 72 R HN 0.347 nan 8.270 nan 0.000 0.408 73 G N 1.726 110.560 108.800 0.056 0.000 2.132 73 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.234 73 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.234 73 G C 0.253 175.182 174.900 0.048 0.000 0.989 73 G CA -0.072 45.051 45.100 0.039 0.000 0.676 73 G HN 0.848 nan 8.290 nan 0.000 0.522 74 A N 0.457 123.321 122.820 0.073 0.000 2.520 74 A HA 0.630 4.950 4.320 -0.000 0.000 0.245 74 A C 1.220 178.822 177.584 0.030 0.000 1.072 74 A CA 1.066 53.152 52.037 0.082 0.000 0.761 74 A CB 0.182 19.265 19.000 0.139 0.000 1.004 74 A HN 2.037 nan 8.150 nan 0.000 0.499 75 S N 2.223 117.949 115.700 0.044 0.000 2.641 75 S HA 0.465 4.935 4.470 -0.000 0.000 0.261 75 S C 1.441 176.066 174.600 0.041 0.000 1.257 75 S CA -0.112 58.115 58.200 0.045 0.000 0.983 75 S CB 0.702 63.929 63.200 0.045 0.000 0.990 75 S HN 1.242 nan 8.310 nan 0.000 0.572 76 G N 0.222 109.062 108.800 0.067 0.000 2.402 76 G HA2 0.042 4.002 3.960 -0.000 0.000 0.216 76 G HA3 0.042 4.002 3.960 -0.000 0.000 0.216 76 G C 1.587 176.523 174.900 0.059 0.000 1.162 76 G CA 0.730 45.880 45.100 0.084 0.000 0.777 76 G HN 1.072 nan 8.290 nan 0.000 0.539 77 A N 1.220 124.073 122.820 0.055 0.000 1.908 77 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 77 A C 2.097 179.728 177.584 0.079 0.000 1.181 77 A CA 2.185 54.258 52.037 0.060 0.000 0.627 77 A CB -0.497 18.533 19.000 0.050 0.000 0.818 77 A HN 0.286 nan 8.150 nan 0.000 0.445 78 D N -0.404 120.046 120.400 0.083 0.000 2.104 78 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 78 D C 2.021 178.410 176.300 0.149 0.000 0.994 78 D CA 1.613 55.695 54.000 0.137 0.000 0.830 78 D CB -0.364 40.527 40.800 0.152 0.000 0.959 78 D HN 0.519 nan 8.370 nan 0.000 0.452 79 M N -0.133 119.474 119.600 0.011 0.000 2.099 79 M HA -0.080 4.399 4.480 -0.000 0.000 0.262 79 M C 2.351 178.729 176.300 0.131 0.000 1.067 79 M CA 1.006 56.256 55.300 -0.084 0.000 1.124 79 M CB -0.140 32.247 32.600 -0.356 0.000 1.353 79 M HN -0.029 nan 8.290 nan 0.000 0.410 80 I N -0.428 120.198 120.570 0.093 0.000 2.163 80 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 80 I C 2.610 178.794 176.117 0.113 0.000 1.085 80 I CA 1.441 62.797 61.300 0.094 0.000 1.347 80 I CB -0.430 37.612 38.000 0.070 0.000 1.044 80 I HN 0.258 nan 8.210 nan 0.000 0.408 81 R N -0.280 120.301 120.500 0.134 0.000 2.096 81 R HA -0.284 4.056 4.340 -0.000 0.000 0.240 81 R C 2.501 178.924 176.300 0.204 0.000 1.139 81 R CA 2.112 58.303 56.100 0.150 0.000 0.952 81 R CB -0.414 29.979 30.300 0.156 0.000 0.854 81 R HN 0.399 nan 8.270 nan 0.000 0.436 82 H N -0.350 118.816 119.070 0.159 0.000 2.357 82 H HA -0.023 4.533 4.556 -0.000 0.000 0.301 82 H C 1.806 177.183 175.328 0.082 0.000 1.082 82 H CA 1.715 57.862 56.048 0.166 0.000 1.342 82 H CB -0.220 29.684 29.762 0.236 0.000 1.389 82 H HN -0.013 nan 8.280 nan 0.000 0.511 83 V N 1.238 121.140 119.914 -0.020 0.000 2.287 83 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 83 V C 2.754 178.805 176.094 -0.071 0.000 1.053 83 V CA 2.192 64.422 62.300 -0.115 0.000 1.027 83 V CB -0.634 31.184 31.823 -0.009 0.000 0.646 83 V HN 0.426 nan 8.190 nan 0.000 0.447 84 R N 0.287 120.788 120.500 0.001 0.000 2.096 84 R HA -0.201 4.139 4.340 -0.000 0.000 0.240 84 R C 2.328 178.637 176.300 0.015 0.000 1.139 84 R CA 2.142 58.252 56.100 0.017 0.000 0.952 84 R CB -0.878 29.448 30.300 0.042 0.000 0.854 84 R HN 0.552 nan 8.270 nan 0.000 0.436 85 G N 1.044 109.856 108.800 0.021 0.000 2.418 85 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 85 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 85 G C 1.580 176.472 174.900 -0.013 0.000 1.158 85 G CA 0.662 45.781 45.100 0.031 0.000 0.771 85 G HN 0.259 nan 8.290 nan 0.000 0.545 86 L N 0.183 121.340 121.223 -0.110 0.000 2.046 86 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 86 L C 2.985 179.843 176.870 -0.020 0.000 1.077 86 L CA 0.500 55.269 54.840 -0.119 0.000 0.747 86 L CB -0.505 41.393 42.059 -0.268 0.000 0.896 86 L HN 0.099 nan 8.230 nan 0.000 0.432 87 V N -0.136 119.778 119.914 0.000 0.000 2.307 87 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 87 V C 2.322 178.512 176.094 0.160 0.000 1.045 87 V CA 1.767 64.123 62.300 0.093 0.000 1.024 87 V CB -0.430 31.413 31.823 0.034 0.000 0.651 87 V HN 0.451 nan 8.190 nan 0.000 0.449 88 E N 0.201 120.454 120.200 0.087 0.000 2.150 88 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 88 E C 2.024 178.648 176.600 0.040 0.000 0.985 88 E CA 1.141 57.585 56.400 0.073 0.000 0.814 88 E CB -0.190 29.540 29.700 0.051 0.000 0.752 88 E HN 0.543 nan 8.360 nan 0.000 0.466 89 N N 0.766 119.485 118.700 0.031 0.000 2.244 89 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 89 N C 1.389 176.893 175.510 -0.011 0.000 1.016 89 N CA 1.046 54.102 53.050 0.010 0.000 0.866 89 N CB -0.147 38.349 38.487 0.015 0.000 0.980 89 N HN 0.105 nan 8.380 nan 0.000 0.430 90 A N -0.197 122.634 122.820 0.018 0.000 2.235 90 A HA 0.362 4.682 4.320 -0.000 0.000 0.208 90 A C 1.365 178.789 177.584 -0.266 0.000 1.172 90 A CA 0.871 52.895 52.037 -0.022 0.000 0.786 90 A CB -0.458 18.642 19.000 0.167 0.000 0.804 90 A HN 0.323 nan 8.150 nan 0.000 0.479 91 G N -2.334 106.337 108.800 -0.215 0.000 2.131 91 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.201 91 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.201 91 G C -0.222 174.442 174.900 -0.393 0.000 1.000 91 G CA -0.040 44.874 45.100 -0.309 0.000 0.680 91 G HN 0.291 nan 8.290 nan 0.000 0.514 92 F N -0.745 119.198 119.950 -0.012 0.000 2.492 92 F HA 0.719 5.246 4.527 -0.000 0.000 0.327 92 F C 0.499 176.294 175.800 -0.008 0.000 1.079 92 F CA -1.161 56.833 58.000 -0.011 0.000 0.967 92 F CB 2.166 41.157 39.000 -0.015 0.000 1.169 92 F HN 0.045 nan 8.300 nan 0.000 0.472 93 V N 4.784 124.822 119.914 0.206 0.000 2.435 93 V HA 0.488 4.608 4.120 -0.000 0.000 0.290 93 V C -0.243 175.910 176.094 0.099 0.000 1.030 93 V CA -0.727 61.642 62.300 0.116 0.000 0.881 93 V CB 1.276 33.141 31.823 0.070 0.000 0.983 93 V HN 0.566 nan 8.190 nan 0.000 0.445 94 I N 7.028 127.636 120.570 0.063 0.000 2.396 94 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 94 I C 1.491 177.621 176.117 0.023 0.000 1.056 94 I CA 0.534 61.852 61.300 0.030 0.000 1.365 94 I CB 1.182 39.193 38.000 0.018 0.000 1.407 94 I HN 0.763 nan 8.210 nan 0.000 0.509 95 G N 6.200 115.008 108.800 0.014 0.000 2.456 95 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.213 95 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.213 95 G C 0.417 175.320 174.900 0.006 0.000 1.215 95 G CA 0.396 45.503 45.100 0.011 0.000 0.805 95 G HN 0.705 nan 8.290 nan 0.000 0.537 96 N N -1.141 117.558 118.700 -0.001 0.000 2.927 96 N HA 0.568 5.307 4.740 -0.000 0.000 0.248 96 N C -1.448 174.057 175.510 -0.007 0.000 1.443 96 N CA 0.023 53.072 53.050 -0.001 0.000 0.870 96 N CB 1.434 39.921 38.487 -0.001 0.000 1.444 96 N HN 0.564 nan 8.380 nan 0.000 0.519 97 A N -0.394 122.423 122.820 -0.005 0.000 2.587 97 A HA 0.839 5.158 4.320 -0.000 0.000 0.293 97 A C -0.834 176.747 177.584 -0.004 0.000 1.087 97 A CA -0.287 51.745 52.037 -0.008 0.000 0.692 97 A CB 1.292 20.288 19.000 -0.007 0.000 1.291 97 A HN 1.159 nan 8.150 nan 0.000 0.407 98 T N -2.142 112.408 114.554 -0.006 0.000 2.903 98 T HA 0.724 5.074 4.350 -0.000 0.000 0.299 98 T C -1.360 173.337 174.700 -0.005 0.000 1.093 98 T CA -0.649 61.449 62.100 -0.004 0.000 1.002 98 T CB 1.314 70.178 68.868 -0.006 0.000 1.127 98 T HN 2.006 nan 8.240 nan 0.000 0.488 99 V N 1.634 121.546 119.914 -0.003 0.000 2.733 99 V HA 0.618 4.738 4.120 -0.000 0.000 0.306 99 V C -1.437 174.651 176.094 -0.009 0.000 1.084 99 V CA -0.536 61.760 62.300 -0.007 0.000 0.905 99 V CB 1.963 33.784 31.823 -0.003 0.000 1.010 99 V HN 1.179 nan 8.190 nan 0.000 0.424 100 Q N 4.422 124.212 119.800 -0.017 0.000 2.333 100 Q HA 0.651 4.991 4.340 -0.000 0.000 0.265 100 Q C -1.347 174.634 176.000 -0.032 0.000 0.989 100 Q CA -0.562 55.228 55.803 -0.021 0.000 0.842 100 Q CB 2.032 30.758 28.738 -0.020 0.000 1.262 100 Q HN 0.719 nan 8.270 nan 0.000 0.451 101 V N 5.908 125.800 119.914 -0.036 0.000 2.583 101 V HA 0.269 4.389 4.120 -0.000 0.000 0.287 101 V C 0.027 176.088 176.094 -0.055 0.000 1.051 101 V CA -0.111 62.156 62.300 -0.055 0.000 1.010 101 V CB 1.055 32.837 31.823 -0.070 0.000 0.988 101 V HN 0.696 nan 8.190 nan 0.000 0.478 102 I N 4.569 125.104 120.570 -0.059 0.000 2.390 102 I HA 0.782 4.952 4.170 -0.000 0.000 0.283 102 I C 0.488 176.571 176.117 -0.057 0.000 1.016 102 I CA 0.155 61.424 61.300 -0.052 0.000 1.151 102 I CB 1.385 39.359 38.000 -0.043 0.000 1.293 102 I HN 0.828 nan 8.210 nan 0.000 0.458 103 G N 3.831 112.596 108.800 -0.059 0.000 2.316 103 G HA2 0.062 4.022 3.960 -0.000 0.000 0.296 103 G HA3 0.062 4.022 3.960 -0.000 0.000 0.296 103 G C -0.440 174.421 174.900 -0.064 0.000 1.399 103 G CA -0.580 44.483 45.100 -0.060 0.000 0.833 103 G HN 0.320 nan 8.290 nan 0.000 0.565 104 N N -0.318 118.347 118.700 -0.059 0.000 2.148 104 N HA 0.074 4.814 4.740 -0.000 0.000 0.186 104 N C 0.744 176.211 175.510 -0.071 0.000 1.031 104 N CA 0.947 53.965 53.050 -0.054 0.000 0.848 104 N CB -0.031 38.431 38.487 -0.041 0.000 1.005 104 N HN 0.511 nan 8.380 nan 0.000 0.427 105 R N 0.041 120.489 120.500 -0.088 0.000 2.725 105 R HA 0.449 4.789 4.340 -0.000 0.000 0.277 105 R C -2.475 173.717 176.300 -0.180 0.000 0.987 105 R CA -1.484 54.546 56.100 -0.115 0.000 0.901 105 R CB 2.231 32.485 30.300 -0.077 0.000 1.207 105 R HN 0.069 nan 8.270 nan 0.000 0.463 106 P HA 0.153 nan 4.420 nan 0.000 0.274 106 P C -1.008 176.138 177.300 -0.258 0.000 1.256 106 P CA -0.572 62.338 63.100 -0.317 0.000 0.795 106 P CB 0.681 31.963 31.700 -0.698 0.000 1.038 107 K N 0.371 120.693 120.400 -0.131 0.000 2.349 107 K HA 0.152 4.472 4.320 -0.000 0.000 0.288 107 K C 0.930 177.512 176.600 -0.031 0.000 1.058 107 K CA -0.014 56.234 56.287 -0.065 0.000 0.953 107 K CB -0.163 32.333 32.500 -0.006 0.000 0.997 107 K HN 0.093 nan 8.250 nan 0.000 0.477 108 V N 2.516 122.408 119.914 -0.038 0.000 2.725 108 V HA -0.066 4.054 4.120 -0.000 0.000 0.247 108 V C 2.061 178.213 176.094 0.097 0.000 1.058 108 V CA 1.896 64.223 62.300 0.045 0.000 1.080 108 V CB -0.479 31.340 31.823 -0.006 0.000 0.713 108 V HN 1.007 nan 8.190 nan 0.000 0.465 109 G N 1.498 110.327 108.800 0.050 0.000 2.574 109 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 109 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 109 G C -0.090 174.844 174.900 0.056 0.000 1.173 109 G CA 1.473 46.599 45.100 0.044 0.000 0.772 109 G HN 0.530 nan 8.290 nan 0.000 0.585 110 P HA 0.008 nan 4.420 nan 0.000 0.220 110 P C 1.440 178.776 177.300 0.060 0.000 1.148 110 P CA 0.911 64.047 63.100 0.059 0.000 0.803 110 P CB 0.134 31.873 31.700 0.066 0.000 0.782 111 R N -1.400 119.159 120.500 0.098 0.000 2.577 111 R HA 0.248 4.588 4.340 -0.000 0.000 0.344 111 R C 1.896 178.240 176.300 0.073 0.000 1.037 111 R CA -0.284 55.855 56.100 0.064 0.000 1.102 111 R CB 0.087 30.405 30.300 0.029 0.000 1.313 111 R HN 0.081 nan 8.270 nan 0.000 0.561 112 R N 1.658 122.201 120.500 0.073 0.000 2.075 112 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 112 R C 1.129 177.452 176.300 0.038 0.000 1.126 112 R CA 1.615 57.752 56.100 0.061 0.000 0.963 112 R CB 0.216 30.544 30.300 0.046 0.000 0.858 112 R HN 0.239 nan 8.270 nan 0.000 0.435 113 E N -0.120 120.095 120.200 0.025 0.000 2.152 113 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 113 E C 1.829 178.435 176.600 0.010 0.000 0.983 113 E CA 0.969 57.378 56.400 0.015 0.000 0.818 113 E CB 0.056 29.762 29.700 0.011 0.000 0.758 113 E HN 0.405 nan 8.360 nan 0.000 0.467 114 E N 0.608 120.810 120.200 0.004 0.000 2.077 114 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 114 E C 2.030 178.627 176.600 -0.005 0.000 0.989 114 E CA 0.975 57.368 56.400 -0.011 0.000 0.800 114 E CB -0.040 29.640 29.700 -0.034 0.000 0.746 114 E HN 0.213 nan 8.360 nan 0.000 0.452 115 A N 0.950 123.777 122.820 0.012 0.000 1.902 115 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 115 A C 2.081 179.680 177.584 0.025 0.000 1.181 115 A CA 1.610 53.664 52.037 0.028 0.000 0.623 115 A CB -0.546 18.497 19.000 0.071 0.000 0.818 115 A HN 0.337 nan 8.150 nan 0.000 0.443 116 Q N -1.105 118.709 119.800 0.023 0.000 2.084 116 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 116 Q C 2.392 178.400 176.000 0.014 0.000 0.978 116 Q CA 1.523 57.337 55.803 0.018 0.000 0.844 116 Q CB -0.207 28.540 28.738 0.016 0.000 0.898 116 Q HN 0.760 nan 8.270 nan 0.000 0.426 117 Q N 0.574 120.379 119.800 0.009 0.000 2.046 117 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 117 Q C 2.164 178.169 176.000 0.008 0.000 0.975 117 Q CA 1.316 57.123 55.803 0.007 0.000 0.836 117 Q CB -0.027 28.713 28.738 0.002 0.000 0.896 117 Q HN 0.265 nan 8.270 nan 0.000 0.428 118 V N 1.376 121.293 119.914 0.006 0.000 2.287 118 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 118 V C 2.538 178.641 176.094 0.016 0.000 1.053 118 V CA 1.646 63.950 62.300 0.007 0.000 1.027 118 V CB -0.543 31.281 31.823 0.000 0.000 0.646 118 V HN 0.309 nan 8.190 nan 0.000 0.447 119 L N -0.573 120.661 121.223 0.019 0.000 2.131 119 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 119 L C 2.576 179.459 176.870 0.022 0.000 1.087 119 L CA 1.149 56.003 54.840 0.024 0.000 0.767 119 L CB -0.506 41.569 42.059 0.026 0.000 0.917 119 L HN 0.273 nan 8.230 nan 0.000 0.441 120 S N -0.460 115.251 115.700 0.018 0.000 2.382 120 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 120 S C 1.858 176.469 174.600 0.019 0.000 1.027 120 S CA 1.043 59.253 58.200 0.017 0.000 0.991 120 S CB -0.150 63.058 63.200 0.014 0.000 0.823 120 S HN 0.377 nan 8.310 nan 0.000 0.469 121 E N 1.168 121.379 120.200 0.019 0.000 2.072 121 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 121 E C 2.090 178.706 176.600 0.027 0.000 0.985 121 E CA 0.705 57.118 56.400 0.021 0.000 0.801 121 E CB -0.317 29.394 29.700 0.018 0.000 0.750 121 E HN 0.470 nan 8.360 nan 0.000 0.452 122 L N 0.199 121.440 121.223 0.030 0.000 2.093 122 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 122 L C 2.416 179.310 176.870 0.040 0.000 1.085 122 L CA 0.628 55.492 54.840 0.039 0.000 0.755 122 L CB -0.169 41.915 42.059 0.042 0.000 0.904 122 L HN -0.028 nan 8.230 nan 0.000 0.435 123 V N -0.660 119.274 119.914 0.033 0.000 2.878 123 V HA 0.115 4.235 4.120 -0.000 0.000 0.250 123 V C 1.635 177.746 176.094 0.028 0.000 1.075 123 V CA 1.128 63.445 62.300 0.029 0.000 1.096 123 V CB -0.288 31.548 31.823 0.022 0.000 0.724 123 V HN 0.669 nan 8.190 nan 0.000 0.467 124 G N 0.030 108.845 108.800 0.026 0.000 2.143 124 G HA2 0.015 3.974 3.960 -0.000 0.000 0.248 124 G HA3 0.015 3.974 3.960 -0.000 0.000 0.248 124 G C 0.045 174.958 174.900 0.022 0.000 0.991 124 G CA 0.423 45.538 45.100 0.025 0.000 0.689 124 G HN 1.334 nan 8.290 nan 0.000 0.522 125 A N -0.991 121.840 122.820 0.019 0.000 2.606 125 A HA 0.874 5.194 4.320 -0.000 0.000 0.293 125 A C -3.054 174.538 177.584 0.013 0.000 1.082 125 A CA -1.159 50.887 52.037 0.015 0.000 0.685 125 A CB 1.339 20.347 19.000 0.014 0.000 1.284 125 A HN 0.133 nan 8.150 nan 0.000 0.408 126 P HA 0.273 nan 4.420 nan 0.000 0.261 126 P C -0.688 176.617 177.300 0.008 0.000 1.203 126 P CA 0.290 63.396 63.100 0.009 0.000 0.767 126 P CB 0.427 32.132 31.700 0.008 0.000 0.785 127 V N 4.256 124.176 119.914 0.010 0.000 2.370 127 V HA 0.230 4.350 4.120 -0.000 0.000 0.283 127 V C 0.380 176.480 176.094 0.010 0.000 1.023 127 V CA -0.268 62.037 62.300 0.010 0.000 0.857 127 V CB 1.532 33.363 31.823 0.013 0.000 0.985 127 V HN 0.418 nan 8.190 nan 0.000 0.443 128 S N 3.891 119.595 115.700 0.007 0.000 2.525 128 S HA 0.635 5.105 4.470 -0.000 0.000 0.278 128 S C -0.255 174.350 174.600 0.009 0.000 1.234 128 S CA -0.515 57.689 58.200 0.007 0.000 1.058 128 S CB 1.640 64.842 63.200 0.003 0.000 0.983 128 S HN 0.470 nan 8.310 nan 0.000 0.495 129 V N 3.214 123.135 119.914 0.012 0.000 2.495 129 V HA 0.753 4.873 4.120 -0.000 0.000 0.298 129 V C 0.043 176.144 176.094 0.011 0.000 1.031 129 V CA -0.485 61.825 62.300 0.015 0.000 0.871 129 V CB 1.543 33.383 31.823 0.028 0.000 0.988 129 V HN 1.035 nan 8.190 nan 0.000 0.432 130 S N 3.110 118.813 115.700 0.004 0.000 2.720 130 S HA 1.013 5.483 4.470 -0.000 0.000 0.287 130 S C -0.691 173.903 174.600 -0.009 0.000 1.168 130 S CA -0.335 57.865 58.200 -0.000 0.000 0.832 130 S CB 2.394 65.592 63.200 -0.004 0.000 1.166 130 S HN 1.616 nan 8.310 nan 0.000 0.493 131 A N 0.010 122.822 122.820 -0.014 0.000 2.594 131 A HA 0.884 5.203 4.320 -0.000 0.000 0.295 131 A C -0.591 176.978 177.584 -0.025 0.000 1.071 131 A CA -0.525 51.496 52.037 -0.026 0.000 0.685 131 A CB 1.508 20.487 19.000 -0.034 0.000 1.285 131 A HN 1.223 nan 8.150 nan 0.000 0.405 132 T N 0.046 114.582 114.554 -0.031 0.000 2.900 132 T HA 0.744 5.094 4.350 -0.000 0.000 0.303 132 T C 0.010 174.691 174.700 -0.033 0.000 1.142 132 T CA 0.404 62.487 62.100 -0.027 0.000 1.007 132 T CB 1.510 70.364 68.868 -0.023 0.000 1.156 132 T HN 1.728 nan 8.240 nan 0.000 0.490 133 T N -0.638 113.899 114.554 -0.028 0.000 2.910 133 T HA 0.535 4.885 4.350 -0.000 0.000 0.279 133 T C 1.030 175.715 174.700 -0.024 0.000 0.989 133 T CA 0.145 62.228 62.100 -0.029 0.000 0.968 133 T CB 1.056 69.907 68.868 -0.027 0.000 1.135 133 T HN 0.728 nan 8.240 nan 0.000 0.562 134 T N -2.375 112.165 114.554 -0.022 0.000 3.174 134 T HA 0.228 4.578 4.350 -0.000 0.000 0.269 134 T C 0.315 175.005 174.700 -0.016 0.000 1.017 134 T CA 0.083 62.172 62.100 -0.019 0.000 0.899 134 T CB -0.575 68.282 68.868 -0.019 0.000 1.077 134 T HN 0.768 nan 8.240 nan 0.000 0.552 135 D N 1.368 121.759 120.400 -0.016 0.000 2.723 135 D HA -0.162 4.477 4.640 -0.000 0.000 0.236 135 D C 1.257 177.550 176.300 -0.012 0.000 1.138 135 D CA 1.678 55.669 54.000 -0.013 0.000 0.676 135 D CB -1.599 39.194 40.800 -0.012 0.000 1.069 135 D HN 1.024 nan 8.370 nan 0.000 0.430 136 G N -1.396 107.396 108.800 -0.014 0.000 2.176 136 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 136 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 136 G C 0.382 175.276 174.900 -0.011 0.000 0.979 136 G CA 0.414 45.507 45.100 -0.012 0.000 0.641 136 G HN 0.509 nan 8.290 nan 0.000 0.530 137 L N 0.372 121.588 121.223 -0.012 0.000 2.322 137 L HA 0.664 5.004 4.340 -0.000 0.000 0.279 137 L C 1.291 178.154 176.870 -0.011 0.000 1.036 137 L CA -0.133 54.700 54.840 -0.011 0.000 0.807 137 L CB 1.404 43.457 42.059 -0.010 0.000 1.226 137 L HN 1.088 nan 8.230 nan 0.000 0.433 138 G N 1.469 110.263 108.800 -0.010 0.000 2.750 138 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.228 138 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.228 138 G C 0.366 175.260 174.900 -0.010 0.000 1.367 138 G CA 0.111 45.206 45.100 -0.009 0.000 0.871 138 G HN 0.886 nan 8.290 nan 0.000 0.560 139 L N -1.779 119.438 121.223 -0.009 0.000 2.079 139 L HA 0.076 4.416 4.340 -0.000 0.000 0.210 139 L C 2.893 179.756 176.870 -0.012 0.000 1.081 139 L CA 3.543 58.378 54.840 -0.008 0.000 0.752 139 L CB -1.367 40.689 42.059 -0.005 0.000 0.896 139 L HN 1.315 nan 8.230 nan 0.000 0.433 140 T N -3.314 111.230 114.554 -0.017 0.000 2.896 140 T HA 0.100 4.450 4.350 -0.000 0.000 0.263 140 T C 1.984 176.670 174.700 -0.023 0.000 1.050 140 T CA 0.652 62.738 62.100 -0.023 0.000 1.140 140 T CB -1.175 67.675 68.868 -0.030 0.000 0.877 140 T HN 0.420 nan 8.240 nan 0.000 0.457 141 G N 1.379 110.167 108.800 -0.020 0.000 2.422 141 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.218 141 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.218 141 G C 1.815 176.706 174.900 -0.016 0.000 1.140 141 G CA 0.008 45.097 45.100 -0.018 0.000 0.775 141 G HN 0.528 nan 8.290 nan 0.000 0.545 142 R N 0.015 120.507 120.500 -0.013 0.000 2.323 142 R HA 0.206 4.546 4.340 -0.000 0.000 0.198 142 R C 1.705 177.998 176.300 -0.012 0.000 0.988 142 R CA 0.419 56.512 56.100 -0.011 0.000 1.041 142 R CB 0.056 30.351 30.300 -0.008 0.000 0.926 142 R HN 0.344 nan 8.270 nan 0.000 0.476 143 G N 1.551 110.342 108.800 -0.016 0.000 2.160 143 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.251 143 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.251 143 G C 0.428 175.320 174.900 -0.013 0.000 1.008 143 G CA 0.506 45.596 45.100 -0.017 0.000 0.724 143 G HN 0.466 nan 8.290 nan 0.000 0.514 144 E N -0.595 119.599 120.200 -0.009 0.000 2.371 144 E HA 0.366 4.716 4.350 -0.000 0.000 0.194 144 E C 1.471 178.072 176.600 0.001 0.000 1.012 144 E CA 0.603 57.000 56.400 -0.004 0.000 0.860 144 E CB 0.372 30.071 29.700 -0.001 0.000 0.811 144 E HN 0.754 nan 8.360 nan 0.000 0.502 145 G N 0.106 108.903 108.800 -0.004 0.000 2.660 145 G HA2 0.509 4.468 3.960 -0.000 0.000 0.290 145 G HA3 0.509 4.468 3.960 -0.000 0.000 0.290 145 G C -2.101 172.790 174.900 -0.016 0.000 1.432 145 G CA -0.710 44.391 45.100 0.001 0.000 0.807 145 G HN -0.058 nan 8.290 nan 0.000 0.485 146 L N 0.405 121.618 121.223 -0.017 0.000 2.365 146 L HA 0.910 5.250 4.340 -0.000 0.000 0.273 146 L C 0.276 177.106 176.870 -0.068 0.000 1.000 146 L CA -0.663 54.149 54.840 -0.047 0.000 0.819 146 L CB 1.654 43.680 42.059 -0.055 0.000 1.284 146 L HN 1.051 nan 8.230 nan 0.000 0.418 147 A N 2.739 125.513 122.820 -0.076 0.000 2.386 147 A HA 1.037 5.357 4.320 -0.000 0.000 0.308 147 A C -1.292 176.238 177.584 -0.090 0.000 1.128 147 A CA -0.034 51.950 52.037 -0.089 0.000 0.789 147 A CB 1.752 20.714 19.000 -0.062 0.000 1.325 147 A HN 1.020 nan 8.150 nan 0.000 0.437 148 A N 0.091 122.856 122.820 -0.092 0.000 2.539 148 A HA 0.793 5.113 4.320 -0.000 0.000 0.296 148 A C -1.223 176.328 177.584 -0.054 0.000 1.073 148 A CA -0.310 51.685 52.037 -0.070 0.000 0.700 148 A CB 1.103 20.058 19.000 -0.075 0.000 1.296 148 A HN 1.723 nan 8.150 nan 0.000 0.405 149 I N 0.393 120.939 120.570 -0.039 0.000 2.619 149 I HA 0.793 4.963 4.170 -0.000 0.000 0.292 149 I C -0.552 175.551 176.117 -0.023 0.000 1.100 149 I CA -0.540 60.742 61.300 -0.030 0.000 1.043 149 I CB 1.937 39.921 38.000 -0.028 0.000 1.239 149 I HN 1.104 nan 8.210 nan 0.000 0.420 150 A N 4.108 126.916 122.820 -0.020 0.000 2.515 150 A HA 0.851 5.171 4.320 -0.000 0.000 0.298 150 A C -0.690 176.882 177.584 -0.019 0.000 1.059 150 A CA -0.349 51.678 52.037 -0.017 0.000 0.698 150 A CB 1.798 20.791 19.000 -0.011 0.000 1.289 150 A HN 0.705 nan 8.150 nan 0.000 0.404 151 T N -1.239 113.303 114.554 -0.020 0.000 2.930 151 T HA 0.933 5.283 4.350 -0.000 0.000 0.290 151 T C -0.280 174.404 174.700 -0.027 0.000 1.052 151 T CA -0.213 61.873 62.100 -0.025 0.000 1.017 151 T CB 1.860 70.714 68.868 -0.023 0.000 1.137 151 T HN 2.237 nan 8.240 nan 0.000 0.511 152 A N 1.054 123.852 122.820 -0.038 0.000 2.574 152 A HA 0.778 5.098 4.320 -0.000 0.000 0.297 152 A C -1.612 175.940 177.584 -0.053 0.000 1.062 152 A CA -0.914 51.097 52.037 -0.043 0.000 0.686 152 A CB 1.617 20.585 19.000 -0.054 0.000 1.285 152 A HN 1.133 nan 8.150 nan 0.000 0.403 153 L N 2.695 123.891 121.223 -0.046 0.000 2.381 153 L HA 0.824 5.164 4.340 -0.000 0.000 0.274 153 L C -0.801 176.040 176.870 -0.049 0.000 0.988 153 L CA -0.759 54.052 54.840 -0.047 0.000 0.824 153 L CB 1.750 43.794 42.059 -0.026 0.000 1.263 153 L HN 0.991 nan 8.230 nan 0.000 0.410 154 V N 1.960 121.827 119.914 -0.078 0.000 3.046 154 V HA 1.053 5.173 4.120 -0.000 0.000 0.316 154 V C -0.620 175.487 176.094 0.022 0.000 1.104 154 V CA -0.137 62.128 62.300 -0.058 0.000 1.006 154 V CB 1.669 33.367 31.823 -0.209 0.000 1.058 154 V HN 0.956 nan 8.190 nan 0.000 0.440 155 A N 1.729 124.635 122.820 0.143 0.000 2.486 155 A HA 0.969 5.289 4.320 -0.000 0.000 0.300 155 A C -0.005 177.760 177.584 0.302 0.000 1.048 155 A CA -0.409 51.751 52.037 0.204 0.000 0.696 155 A CB 1.427 20.488 19.000 0.102 0.000 1.278 155 A HN 2.432 nan 8.150 nan 0.000 0.405 156 A N 1.555 124.526 122.820 0.252 0.000 2.498 156 A HA 0.561 4.880 4.320 -0.000 0.000 0.239 156 A C 0.515 178.091 177.584 -0.014 0.000 1.068 156 A CA 1.230 53.278 52.037 0.019 0.000 0.766 156 A CB -0.383 18.586 19.000 -0.051 0.000 1.003 156 A HN 2.422 nan 8.150 nan 0.000 0.497 157 E N 0.000 120.149 120.200 -0.084 0.000 2.725 157 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 157 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 157 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440