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 2r8z_1_J DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.886 176.870 0.027 0.000 1.165 8 L CA 0.000 54.852 54.840 0.020 0.000 0.813 8 L CB 0.000 42.067 42.059 0.013 0.000 0.961 9 A N 0.884 123.718 122.820 0.024 0.000 2.328 9 A HA 0.841 5.161 4.320 0.000 0.000 0.284 9 A C 0.470 178.073 177.584 0.031 0.000 1.160 9 A CA 0.303 52.357 52.037 0.028 0.000 0.818 9 A CB 0.205 19.216 19.000 0.018 0.000 1.087 9 A HN 2.581 nan 8.150 nan 0.000 0.504 10 T N -1.585 112.999 114.554 0.050 0.000 2.926 10 T HA 0.345 4.695 4.350 0.000 0.000 0.289 10 T C 1.045 175.756 174.700 0.019 0.000 1.054 10 T CA -0.041 62.095 62.100 0.061 0.000 1.015 10 T CB 0.707 69.658 68.868 0.138 0.000 1.167 10 T HN 1.338 nan 8.240 nan 0.000 0.526 11 C N -0.283 118.973 119.300 -0.073 0.000 2.449 11 C HA 0.195 4.655 4.460 0.000 0.000 0.283 11 C C 1.577 176.387 174.990 -0.299 0.000 1.453 11 C CA -0.184 58.697 59.018 -0.227 0.000 1.779 11 C CB -2.327 25.202 27.740 -0.352 0.000 1.779 11 C HN 0.821 nan 8.230 nan 0.000 0.546 12 Y N 1.911 122.243 120.300 0.053 0.000 2.458 12 Y HA 0.475 5.025 4.550 0.000 0.000 0.256 12 Y C 1.544 177.485 175.900 0.069 0.000 1.159 12 Y CA 0.653 58.793 58.100 0.067 0.000 1.261 12 Y CB -0.088 38.432 38.460 0.100 0.000 1.119 12 Y HN 0.613 nan 8.280 nan 0.000 0.524 13 G N 0.028 108.930 108.800 0.171 0.000 2.406 13 G HA2 -0.045 3.915 3.960 0.000 0.000 0.680 13 G HA3 -0.045 3.915 3.960 0.000 0.000 0.680 13 G C -3.177 171.800 174.900 0.129 0.000 1.338 13 G CA -1.649 43.527 45.100 0.126 0.000 0.941 13 G HN -0.209 nan 8.290 nan 0.000 0.633 14 P HA 0.399 nan 4.420 nan 0.000 0.266 14 P C 0.324 177.691 177.300 0.112 0.000 1.195 14 P CA 0.035 63.184 63.100 0.083 0.000 0.768 14 P CB 1.052 32.789 31.700 0.062 0.000 0.838 15 V N -0.475 119.493 119.914 0.089 0.000 2.914 15 V HA 0.711 4.831 4.120 0.000 0.000 0.314 15 V C -0.007 176.123 176.094 0.060 0.000 1.084 15 V CA -1.085 61.272 62.300 0.095 0.000 0.963 15 V CB 1.646 33.485 31.823 0.027 0.000 1.025 15 V HN 0.587 nan 8.190 nan 0.000 0.432 16 S N 2.325 118.066 115.700 0.070 0.000 2.579 16 S HA 0.534 5.004 4.470 0.000 0.000 0.275 16 S C 1.356 175.973 174.600 0.028 0.000 1.345 16 S CA 0.098 58.328 58.200 0.050 0.000 1.031 16 S CB 1.239 64.475 63.200 0.060 0.000 0.892 16 S HN 1.947 nan 8.310 nan 0.000 0.529 17 A N 1.231 124.065 122.820 0.024 0.000 1.933 17 A HA -0.086 4.234 4.320 0.000 0.000 0.218 17 A C 1.800 179.392 177.584 0.013 0.000 1.175 17 A CA 1.823 53.869 52.037 0.015 0.000 0.628 17 A CB -1.227 17.782 19.000 0.015 0.000 0.814 17 A HN 0.968 nan 8.150 nan 0.000 0.444 18 D N -0.530 119.883 120.400 0.021 0.000 2.117 18 D HA -0.119 4.521 4.640 0.000 0.000 0.197 18 D C 1.797 178.109 176.300 0.020 0.000 0.987 18 D CA 1.484 55.498 54.000 0.024 0.000 0.829 18 D CB -0.071 40.749 40.800 0.034 0.000 0.961 18 D HN 0.145 nan 8.370 nan 0.000 0.460 19 V N 0.147 120.072 119.914 0.019 0.000 2.358 19 V HA -0.215 3.905 4.120 0.000 0.000 0.246 19 V C 2.400 178.466 176.094 -0.047 0.000 1.047 19 V CA 1.627 63.923 62.300 -0.007 0.000 1.035 19 V CB -0.445 31.372 31.823 -0.010 0.000 0.658 19 V HN 0.260 nan 8.190 nan 0.000 0.452 20 M N 0.576 120.152 119.600 -0.040 0.000 2.108 20 M HA -0.115 4.365 4.480 0.000 0.000 0.261 20 M C 2.044 178.331 176.300 -0.022 0.000 1.066 20 M CA 2.223 57.499 55.300 -0.039 0.000 1.107 20 M CB -0.701 31.886 32.600 -0.022 0.000 1.356 20 M HN 0.286 nan 8.290 nan 0.000 0.406 21 A N -0.662 122.153 122.820 -0.008 0.000 1.930 21 A HA -0.172 4.148 4.320 0.000 0.000 0.217 21 A C 2.155 179.739 177.584 0.000 0.000 1.175 21 A CA 1.780 53.816 52.037 -0.001 0.000 0.627 21 A CB -0.576 18.427 19.000 0.005 0.000 0.815 21 A HN 0.547 nan 8.150 nan 0.000 0.443 22 K N -0.232 120.169 120.400 0.002 0.000 2.032 22 K HA -0.082 4.238 4.320 0.000 0.000 0.209 22 K C 2.173 178.773 176.600 -0.000 0.000 1.048 22 K CA 1.249 57.540 56.287 0.007 0.000 0.927 22 K CB -0.326 32.184 32.500 0.017 0.000 0.712 22 K HN 0.424 nan 8.250 nan 0.000 0.441 23 A N 1.252 124.061 122.820 -0.019 0.000 2.121 23 A HA -0.165 4.155 4.320 0.000 0.000 0.218 23 A C 1.967 179.542 177.584 -0.015 0.000 1.154 23 A CA 1.161 53.182 52.037 -0.027 0.000 0.679 23 A CB -0.245 18.718 19.000 -0.062 0.000 0.795 23 A HN 0.228 nan 8.150 nan 0.000 0.458 24 E N 0.473 120.667 120.200 -0.010 0.000 2.208 24 E HA -0.090 4.260 4.350 0.000 0.000 0.193 24 E C 0.855 177.455 176.600 -0.000 0.000 0.988 24 E CA 0.668 57.065 56.400 -0.005 0.000 0.828 24 E CB -0.158 29.540 29.700 -0.003 0.000 0.763 24 E HN 0.666 nan 8.360 nan 0.000 0.478 25 N N 0.456 119.158 118.700 0.003 0.000 2.280 25 N HA 0.032 4.772 4.740 0.000 0.000 0.192 25 N C 0.033 175.548 175.510 0.009 0.000 1.109 25 N CA -0.104 52.950 53.050 0.006 0.000 0.855 25 N CB 0.829 39.321 38.487 0.008 0.000 0.974 25 N HN 0.077 nan 8.380 nan 0.000 0.482 26 I N 1.981 122.557 120.570 0.009 0.000 2.494 26 I HA 0.020 4.190 4.170 0.000 0.000 0.289 26 I C 1.478 177.601 176.117 0.010 0.000 1.106 26 I CA 0.442 61.751 61.300 0.014 0.000 1.369 26 I CB 0.602 38.611 38.000 0.015 0.000 1.410 26 I HN -0.063 nan 8.210 nan 0.000 0.523 27 R N 4.395 124.901 120.500 0.010 0.000 2.282 27 R HA 0.258 4.598 4.340 0.000 0.000 0.195 27 R C -0.201 176.101 176.300 0.002 0.000 0.909 27 R CA -0.036 56.066 56.100 0.003 0.000 1.039 27 R CB 0.465 30.763 30.300 -0.002 0.000 1.015 27 R HN 0.410 nan 8.270 nan 0.000 0.513 28 L N 1.033 122.262 121.223 0.011 0.000 2.409 28 L HA 0.443 4.783 4.340 0.000 0.000 0.272 28 L C -1.591 175.299 176.870 0.033 0.000 0.980 28 L CA -1.000 53.847 54.840 0.012 0.000 0.826 28 L CB 1.901 43.960 42.059 0.001 0.000 1.268 28 L HN -0.156 nan 8.230 nan 0.000 0.407 29 L N 6.524 127.760 121.223 0.022 0.000 2.276 29 L HA 0.618 4.958 4.340 0.000 0.000 0.286 29 L C -1.025 175.844 176.870 -0.002 0.000 1.024 29 L CA -0.011 54.837 54.840 0.014 0.000 0.826 29 L CB 0.764 42.825 42.059 0.004 0.000 1.211 29 L HN 0.548 nan 8.230 nan 0.000 0.422 30 I N 6.025 126.585 120.570 -0.018 0.000 2.353 30 I HA 0.340 4.510 4.170 0.000 0.000 0.293 30 I C -0.551 175.346 176.117 -0.366 0.000 0.992 30 I CA -0.440 60.805 61.300 -0.091 0.000 1.268 30 I CB 1.105 39.145 38.000 0.066 0.000 1.387 30 I HN 0.472 nan 8.210 nan 0.000 0.478 31 L N 5.088 126.144 121.223 -0.279 0.000 2.346 31 L HA 0.440 4.780 4.340 0.000 0.000 0.276 31 L C -0.380 176.341 176.870 -0.249 0.000 1.006 31 L CA -0.757 53.909 54.840 -0.290 0.000 0.817 31 L CB 1.908 43.909 42.059 -0.096 0.000 1.272 31 L HN 0.507 nan 8.230 nan 0.000 0.421 32 D N 0.865 121.110 120.400 -0.259 0.000 2.344 32 D HA 0.245 4.885 4.640 0.000 0.000 0.244 32 D C 0.465 176.788 176.300 0.038 0.000 1.134 32 D CA -0.258 53.727 54.000 -0.026 0.000 0.930 32 D CB 1.789 42.629 40.800 0.066 0.000 1.175 32 D HN 0.175 nan 8.370 nan 0.000 0.437 33 V N 0.955 120.922 119.914 0.089 0.000 2.423 33 V HA 0.022 4.142 4.120 0.000 0.000 0.233 33 V C 0.315 176.453 176.094 0.075 0.000 1.067 33 V CA 0.608 62.982 62.300 0.125 0.000 1.073 33 V CB -0.367 31.556 31.823 0.168 0.000 0.715 33 V HN 0.585 nan 8.190 nan 0.000 0.485 34 D N 0.893 121.325 120.400 0.054 0.000 2.401 34 D HA 0.341 4.981 4.640 0.000 0.000 0.254 34 D C 1.135 177.449 176.300 0.025 0.000 1.192 34 D CA 1.418 55.429 54.000 0.018 0.000 0.885 34 D CB 0.952 41.763 40.800 0.019 0.000 1.147 34 D HN 0.605 nan 8.370 nan 0.000 0.478 35 G N 1.287 110.091 108.800 0.007 0.000 2.225 35 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 35 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 35 G C 0.872 175.786 174.900 0.023 0.000 0.988 35 G CA 0.331 45.440 45.100 0.015 0.000 0.625 35 G HN 0.474 nan 8.290 nan 0.000 0.527 36 V N -0.066 119.866 119.914 0.031 0.000 3.001 36 V HA 0.353 4.473 4.120 0.000 0.000 0.228 36 V C 2.392 178.514 176.094 0.048 0.000 1.204 36 V CA 1.301 63.621 62.300 0.035 0.000 1.247 36 V CB -0.183 31.658 31.823 0.030 0.000 1.093 36 V HN 0.198 nan 8.190 nan 0.000 0.504 37 L N 1.008 122.278 121.223 0.078 0.000 2.418 37 L HA 0.137 4.477 4.340 0.000 0.000 0.218 37 L C 1.143 178.056 176.870 0.071 0.000 1.125 37 L CA 0.700 55.629 54.840 0.148 0.000 0.835 37 L CB 0.023 42.264 42.059 0.304 0.000 0.953 37 L HN 0.506 nan 8.230 nan 0.000 0.454 38 S N -2.337 113.341 115.700 -0.037 0.000 2.751 38 S HA 0.220 4.690 4.470 0.000 0.000 0.310 38 S C 0.192 174.765 174.600 -0.044 0.000 1.128 38 S CA -0.517 57.613 58.200 -0.116 0.000 0.931 38 S CB 1.424 64.484 63.200 -0.234 0.000 1.177 38 S HN 0.191 nan 8.310 nan 0.000 0.530 39 D N -1.053 119.324 120.400 -0.038 0.000 2.325 39 D HA 0.216 4.856 4.640 0.000 0.000 0.234 39 D C 1.259 177.544 176.300 -0.026 0.000 1.122 39 D CA 0.509 54.499 54.000 -0.017 0.000 0.850 39 D CB -0.641 40.157 40.800 -0.002 0.000 0.921 39 D HN 1.316 nan 8.370 nan 0.000 0.513 40 G N 0.075 108.853 108.800 -0.037 0.000 2.157 40 G HA2 -0.234 3.726 3.960 0.000 0.000 0.248 40 G HA3 -0.234 3.726 3.960 0.000 0.000 0.248 40 G C -0.007 174.855 174.900 -0.063 0.000 0.979 40 G CA 0.178 45.256 45.100 -0.036 0.000 0.650 40 G HN 0.403 nan 8.290 nan 0.000 0.529 41 L N 1.134 122.305 121.223 -0.087 0.000 2.325 41 L HA 0.652 4.992 4.340 0.000 0.000 0.279 41 L C 0.216 176.993 176.870 -0.155 0.000 1.054 41 L CA -1.168 53.571 54.840 -0.167 0.000 0.804 41 L CB 1.304 43.208 42.059 -0.258 0.000 1.200 41 L HN -0.052 nan 8.230 nan 0.000 0.436 42 I N 2.534 122.983 120.570 -0.202 0.000 2.389 42 I HA 0.263 4.433 4.170 0.000 0.000 0.288 42 I C -0.671 175.330 176.117 -0.194 0.000 0.999 42 I CA -0.596 60.639 61.300 -0.109 0.000 1.129 42 I CB 1.292 39.259 38.000 -0.055 0.000 1.288 42 I HN 0.377 nan 8.210 nan 0.000 0.444 43 Y N 6.282 126.567 120.300 -0.025 0.000 2.350 43 Y HA 0.510 5.060 4.550 -0.000 0.000 0.340 43 Y C 0.393 176.288 175.900 -0.007 0.000 1.006 43 Y CA -0.261 57.830 58.100 -0.015 0.000 1.166 43 Y CB 1.190 39.640 38.460 -0.016 0.000 1.168 43 Y HN 0.407 nan 8.280 nan 0.000 0.502 44 M N 2.784 122.443 119.600 0.099 0.000 2.393 44 M HA 0.626 5.106 4.480 0.000 0.000 0.316 44 M C 0.311 176.649 176.300 0.063 0.000 1.087 44 M CA -0.581 54.758 55.300 0.065 0.000 0.937 44 M CB 2.202 34.818 32.600 0.027 0.000 1.668 44 M HN 0.795 nan 8.290 nan 0.000 0.438 45 G N 0.469 109.300 108.800 0.052 0.000 2.644 45 G HA2 0.343 4.303 3.960 0.000 0.000 0.307 45 G HA3 0.343 4.303 3.960 0.000 0.000 0.307 45 G C 0.108 175.026 174.900 0.029 0.000 1.250 45 G CA -0.587 44.539 45.100 0.043 0.000 0.996 45 G HN 0.710 nan 8.290 nan 0.000 0.489 46 N N 0.049 118.764 118.700 0.024 0.000 2.396 46 N HA -0.068 4.672 4.740 0.000 0.000 0.180 46 N C 1.141 176.661 175.510 0.017 0.000 1.028 46 N CA 0.443 53.504 53.050 0.018 0.000 0.893 46 N CB 0.190 38.686 38.487 0.016 0.000 0.967 46 N HN 0.409 nan 8.380 nan 0.000 0.440 47 N N 0.023 118.733 118.700 0.018 0.000 2.268 47 N HA 0.100 4.840 4.740 0.000 0.000 0.204 47 N C 0.829 176.350 175.510 0.018 0.000 1.124 47 N CA 0.428 53.487 53.050 0.016 0.000 0.838 47 N CB 0.832 39.328 38.487 0.015 0.000 0.994 47 N HN 0.235 nan 8.380 nan 0.000 0.489 48 G N 1.158 109.970 108.800 0.020 0.000 2.157 48 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 48 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 48 G C -0.158 174.758 174.900 0.027 0.000 0.979 48 G CA -0.050 45.063 45.100 0.022 0.000 0.650 48 G HN 0.410 nan 8.290 nan 0.000 0.529 49 E N 0.513 120.731 120.200 0.030 0.000 2.418 49 E HA 0.493 4.843 4.350 0.000 0.000 0.261 49 E C 0.375 177.003 176.600 0.048 0.000 1.070 49 E CA 0.450 56.871 56.400 0.035 0.000 0.931 49 E CB 0.771 30.491 29.700 0.034 0.000 0.954 49 E HN 0.467 nan 8.360 nan 0.000 0.439 50 E N 2.184 122.416 120.200 0.053 0.000 2.278 50 E HA 0.324 4.674 4.350 0.000 0.000 0.272 50 E C -1.516 175.131 176.600 0.079 0.000 0.890 50 E CA -0.448 55.994 56.400 0.070 0.000 0.770 50 E CB 0.822 30.557 29.700 0.059 0.000 1.212 50 E HN 0.393 nan 8.360 nan 0.000 0.415 51 L N 3.011 124.302 121.223 0.113 0.000 2.319 51 L HA 0.670 5.010 4.340 0.000 0.000 0.267 51 L C -0.237 176.712 176.870 0.130 0.000 1.011 51 L CA -0.911 53.982 54.840 0.089 0.000 0.818 51 L CB 2.031 44.089 42.059 -0.002 0.000 1.316 51 L HN 0.383 nan 8.230 nan 0.000 0.432 52 K N 0.687 121.116 120.400 0.047 0.000 2.502 52 K HA 0.788 5.108 4.320 0.000 0.000 0.257 52 K C -1.613 174.872 176.600 -0.192 0.000 0.938 52 K CA -0.664 55.585 56.287 -0.065 0.000 0.819 52 K CB 2.464 34.840 32.500 -0.206 0.000 1.333 52 K HN 0.691 nan 8.250 nan 0.000 0.434 53 A N 3.437 126.112 122.820 -0.242 0.000 2.288 53 A HA 0.661 4.981 4.320 0.000 0.000 0.320 53 A C -1.256 176.115 177.584 -0.355 0.000 1.217 53 A CA -0.484 51.439 52.037 -0.191 0.000 0.840 53 A CB -0.007 18.961 19.000 -0.053 0.000 1.179 53 A HN 0.530 nan 8.150 nan 0.000 0.504 54 F N 0.854 120.826 119.950 0.035 0.000 2.507 54 F HA 0.418 4.945 4.527 0.000 0.000 0.327 54 F C 0.583 176.402 175.800 0.032 0.000 1.068 54 F CA -0.529 57.492 58.000 0.035 0.000 0.965 54 F CB 2.021 41.039 39.000 0.030 0.000 1.192 54 F HN 0.670 nan 8.300 nan 0.000 0.476 55 N N 0.218 119.062 118.700 0.240 0.000 2.425 55 N HA 0.322 5.062 4.740 0.000 0.000 0.268 55 N C 0.684 176.277 175.510 0.138 0.000 0.991 55 N CA -0.519 52.618 53.050 0.146 0.000 0.931 55 N CB 1.498 40.052 38.487 0.112 0.000 1.130 55 N HN 0.494 nan 8.380 nan 0.000 0.493 56 V N 2.094 122.074 119.914 0.108 0.000 2.626 56 V HA -0.086 4.034 4.120 0.000 0.000 0.252 56 V C 1.896 178.057 176.094 0.112 0.000 1.067 56 V CA 1.202 63.561 62.300 0.098 0.000 1.081 56 V CB -0.519 31.348 31.823 0.074 0.000 0.686 56 V HN 0.646 nan 8.190 nan 0.000 0.468 57 R N 0.294 120.854 120.500 0.099 0.000 2.148 57 R HA -0.052 4.288 4.340 0.000 0.000 0.223 57 R C 1.989 178.381 176.300 0.152 0.000 1.088 57 R CA 1.327 57.494 56.100 0.112 0.000 0.985 57 R CB -0.397 29.947 30.300 0.074 0.000 0.880 57 R HN 0.546 nan 8.270 nan 0.000 0.451 58 D N 0.097 120.573 120.400 0.128 0.000 2.117 58 D HA -0.089 4.551 4.640 0.000 0.000 0.198 58 D C 1.889 178.255 176.300 0.111 0.000 0.982 58 D CA 1.407 55.477 54.000 0.117 0.000 0.828 58 D CB -0.390 40.478 40.800 0.113 0.000 0.967 58 D HN 0.321 nan 8.370 nan 0.000 0.464 59 G N -0.234 108.632 108.800 0.110 0.000 2.440 59 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 59 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 59 G C 1.622 176.580 174.900 0.096 0.000 1.154 59 G CA 0.649 45.796 45.100 0.078 0.000 0.767 59 G HN 0.304 nan 8.290 nan 0.000 0.552 60 Y N 1.746 122.062 120.300 0.025 0.000 2.181 60 Y HA -0.017 4.533 4.550 -0.000 0.000 0.288 60 Y C 2.814 178.731 175.900 0.028 0.000 1.146 60 Y CA 1.643 59.758 58.100 0.025 0.000 1.164 60 Y CB -0.350 38.128 38.460 0.031 0.000 0.982 60 Y HN 0.146 nan 8.280 nan 0.000 0.515 61 G N 0.165 109.072 108.800 0.178 0.000 2.418 61 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 61 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 61 G C 1.677 176.585 174.900 0.013 0.000 1.158 61 G CA 1.250 46.410 45.100 0.100 0.000 0.771 61 G HN 0.485 nan 8.290 nan 0.000 0.545 62 I N 0.005 120.582 120.570 0.012 0.000 2.286 62 I HA -0.119 4.051 4.170 0.000 0.000 0.248 62 I C 2.971 179.061 176.117 -0.046 0.000 1.115 62 I CA 0.615 61.909 61.300 -0.010 0.000 1.392 62 I CB -0.086 37.912 38.000 -0.004 0.000 1.065 62 I HN -0.009 nan 8.210 nan 0.000 0.418 63 R N 0.284 120.733 120.500 -0.084 0.000 2.073 63 R HA -0.127 4.213 4.340 0.000 0.000 0.234 63 R C 2.373 178.583 176.300 -0.150 0.000 1.134 63 R CA 1.427 57.451 56.100 -0.127 0.000 0.952 63 R CB -1.438 28.755 30.300 -0.178 0.000 0.850 63 R HN 0.395 nan 8.270 nan 0.000 0.433 64 C N 0.296 119.473 119.300 -0.205 0.000 2.413 64 C HA -0.084 4.376 4.460 0.000 0.000 0.276 64 C C 2.857 177.802 174.990 -0.075 0.000 1.248 64 C CA 0.742 59.663 59.018 -0.161 0.000 1.742 64 C CB -1.165 26.484 27.740 -0.152 0.000 2.017 64 C HN 0.553 nan 8.230 nan 0.000 0.481 65 A N 0.292 123.083 122.820 -0.049 0.000 1.855 65 A HA -0.093 4.227 4.320 0.000 0.000 0.215 65 A C 2.101 179.672 177.584 -0.021 0.000 1.191 65 A CA 1.461 53.484 52.037 -0.022 0.000 0.613 65 A CB -0.650 18.345 19.000 -0.009 0.000 0.829 65 A HN 0.588 nan 8.150 nan 0.000 0.442 66 L N -1.086 120.122 121.223 -0.026 0.000 2.131 66 L HA -0.115 4.225 4.340 0.000 0.000 0.210 66 L C 2.585 179.442 176.870 -0.022 0.000 1.092 66 L CA 1.668 56.498 54.840 -0.017 0.000 0.759 66 L CB -0.377 41.672 42.059 -0.018 0.000 0.903 66 L HN 0.436 nan 8.230 nan 0.000 0.435 67 T N -2.112 112.418 114.554 -0.039 0.000 3.129 67 T HA 0.057 4.407 4.350 0.000 0.000 0.251 67 T C 0.935 175.617 174.700 -0.030 0.000 1.117 67 T CA 0.326 62.403 62.100 -0.039 0.000 1.034 67 T CB -0.005 68.828 68.868 -0.057 0.000 0.968 67 T HN 0.149 nan 8.240 nan 0.000 0.526 68 S N 1.418 117.103 115.700 -0.024 0.000 2.751 68 S HA 0.244 4.714 4.470 0.000 0.000 0.247 68 S C -0.039 174.556 174.600 -0.009 0.000 1.103 68 S CA -0.452 57.739 58.200 -0.016 0.000 1.090 68 S CB 0.253 63.443 63.200 -0.017 0.000 0.928 68 S HN 0.514 nan 8.310 nan 0.000 0.502 69 D N 1.261 121.657 120.400 -0.006 0.000 2.981 69 D HA -0.176 4.464 4.640 0.000 0.000 0.223 69 D C -0.635 175.665 176.300 0.000 0.000 1.151 69 D CA 0.767 54.766 54.000 -0.002 0.000 0.827 69 D CB -1.397 39.402 40.800 -0.002 0.000 1.101 69 D HN 0.570 nan 8.370 nan 0.000 0.426 70 I N 0.877 121.447 120.570 0.000 0.000 2.390 70 I HA 0.245 4.415 4.170 0.000 0.000 0.283 70 I C 0.474 176.596 176.117 0.008 0.000 1.016 70 I CA -0.999 60.303 61.300 0.003 0.000 1.151 70 I CB 1.530 39.532 38.000 0.002 0.000 1.293 70 I HN -0.089 nan 8.210 nan 0.000 0.458 71 E N 5.305 125.511 120.200 0.010 0.000 2.392 71 E HA 0.250 4.600 4.350 0.000 0.000 0.264 71 E C -1.119 175.496 176.600 0.025 0.000 1.024 71 E CA 0.044 56.458 56.400 0.023 0.000 0.903 71 E CB 0.966 30.665 29.700 -0.002 0.000 0.963 71 E HN 0.320 nan 8.360 nan 0.000 0.432 72 V N 3.660 123.605 119.914 0.051 0.000 2.409 72 V HA 0.749 4.869 4.120 0.000 0.000 0.291 72 V C -0.117 176.029 176.094 0.087 0.000 1.020 72 V CA -0.405 61.923 62.300 0.046 0.000 0.848 72 V CB 1.104 32.943 31.823 0.026 0.000 0.990 72 V HN 0.817 nan 8.190 nan 0.000 0.430 73 A N 5.621 128.488 122.820 0.078 0.000 2.386 73 A HA 0.974 5.294 4.320 0.000 0.000 0.308 73 A C -1.005 176.647 177.584 0.113 0.000 1.128 73 A CA -0.688 51.434 52.037 0.142 0.000 0.789 73 A CB 1.464 20.562 19.000 0.163 0.000 1.325 73 A HN 0.732 nan 8.150 nan 0.000 0.437 74 I N 1.067 121.741 120.570 0.173 0.000 2.466 74 I HA 0.400 4.570 4.170 0.000 0.000 0.289 74 I C -1.188 175.078 176.117 0.248 0.000 1.026 74 I CA -0.176 61.210 61.300 0.143 0.000 1.078 74 I CB 1.853 39.914 38.000 0.101 0.000 1.249 74 I HN 0.468 nan 8.210 nan 0.000 0.429 75 I N 5.081 125.773 120.570 0.203 0.000 2.410 75 I HA 0.372 4.542 4.170 0.000 0.000 0.286 75 I C -0.261 175.972 176.117 0.194 0.000 1.009 75 I CA -0.277 61.169 61.300 0.245 0.000 1.111 75 I CB 2.030 40.173 38.000 0.237 0.000 1.262 75 I HN 0.447 nan 8.210 nan 0.000 0.443 76 T N 3.002 117.663 114.554 0.178 0.000 2.893 76 T HA 0.477 4.827 4.350 0.000 0.000 0.293 76 T C 0.928 175.699 174.700 0.118 0.000 1.027 76 T CA -0.287 61.897 62.100 0.139 0.000 0.988 76 T CB 1.768 70.713 68.868 0.128 0.000 1.043 76 T HN 0.724 nan 8.240 nan 0.000 0.461 77 G N 2.805 111.662 108.800 0.095 0.000 2.551 77 G HA2 0.109 4.069 3.960 0.000 0.000 0.216 77 G HA3 0.109 4.069 3.960 0.000 0.000 0.216 77 G C 0.736 175.675 174.900 0.064 0.000 1.137 77 G CA 0.142 45.286 45.100 0.073 0.000 0.798 77 G HN 0.606 nan 8.290 nan 0.000 0.536 78 R N -0.372 120.168 120.500 0.067 0.000 2.549 78 R HA 0.576 4.916 4.340 0.000 0.000 0.267 78 R C -0.615 175.725 176.300 0.067 0.000 1.045 78 R CA -0.478 55.658 56.100 0.059 0.000 1.115 78 R CB 0.914 31.246 30.300 0.054 0.000 1.121 78 R HN -0.007 nan 8.270 nan 0.000 0.543 79 K N 0.705 121.139 120.400 0.058 0.000 2.579 79 K HA 0.528 4.848 4.320 0.000 0.000 0.250 79 K C -1.969 174.664 176.600 0.055 0.000 0.952 79 K CA -0.323 55.999 56.287 0.057 0.000 0.857 79 K CB 1.756 34.285 32.500 0.049 0.000 1.123 79 K HN 0.697 nan 8.250 nan 0.000 0.433 80 A N 3.322 126.180 122.820 0.063 0.000 2.549 80 A HA 0.314 4.634 4.320 0.000 0.000 0.297 80 A C -0.023 177.598 177.584 0.062 0.000 1.061 80 A CA -0.739 51.336 52.037 0.064 0.000 0.690 80 A CB 1.704 20.750 19.000 0.078 0.000 1.287 80 A HN 0.767 nan 8.150 nan 0.000 0.402 81 K N 1.354 121.784 120.400 0.050 0.000 2.097 81 K HA -0.140 4.180 4.320 0.000 0.000 0.206 81 K C 1.654 178.283 176.600 0.049 0.000 1.049 81 K CA 2.499 58.809 56.287 0.039 0.000 0.933 81 K CB -0.721 31.797 32.500 0.029 0.000 0.717 81 K HN 0.888 nan 8.250 nan 0.000 0.442 82 L N -1.479 119.790 121.223 0.077 0.000 2.129 82 L HA -0.095 4.245 4.340 0.000 0.000 0.212 82 L C 1.818 178.763 176.870 0.125 0.000 1.087 82 L CA 1.454 56.360 54.840 0.110 0.000 0.757 82 L CB -1.037 41.115 42.059 0.155 0.000 0.896 82 L HN -0.078 nan 8.230 nan 0.000 0.434 83 V N 0.324 120.320 119.914 0.136 0.000 2.358 83 V HA -0.200 3.920 4.120 0.000 0.000 0.246 83 V C 2.673 178.765 176.094 -0.002 0.000 1.047 83 V CA 2.015 64.384 62.300 0.114 0.000 1.035 83 V CB -0.717 31.197 31.823 0.151 0.000 0.658 83 V HN 0.536 nan 8.190 nan 0.000 0.452 84 E N 0.104 120.307 120.200 0.005 0.000 2.110 84 E HA -0.241 4.109 4.350 0.000 0.000 0.193 84 E C 1.927 178.498 176.600 -0.048 0.000 0.988 84 E CA 1.524 57.908 56.400 -0.026 0.000 0.804 84 E CB -0.217 29.473 29.700 -0.016 0.000 0.745 84 E HN 0.602 nan 8.360 nan 0.000 0.458 85 D N 0.322 120.700 120.400 -0.036 0.000 2.097 85 D HA -0.156 4.484 4.640 0.000 0.000 0.195 85 D C 1.959 178.200 176.300 -0.098 0.000 0.989 85 D CA 0.966 54.938 54.000 -0.047 0.000 0.827 85 D CB -0.176 40.614 40.800 -0.016 0.000 0.966 85 D HN -0.054 nan 8.370 nan 0.000 0.456 86 R N 0.543 120.942 120.500 -0.169 0.000 2.096 86 R HA -0.039 4.301 4.340 0.000 0.000 0.235 86 R C 2.046 178.187 176.300 -0.265 0.000 1.127 86 R CA 1.178 57.076 56.100 -0.336 0.000 0.968 86 R CB -0.971 28.829 30.300 -0.833 0.000 0.861 86 R HN 0.189 nan 8.270 nan 0.000 0.440 87 C N -0.251 118.933 119.300 -0.192 0.000 2.440 87 C HA 0.101 4.561 4.460 0.000 0.000 0.278 87 C C 2.741 177.671 174.990 -0.101 0.000 1.295 87 C CA 0.660 59.600 59.018 -0.130 0.000 1.738 87 C CB -1.176 26.510 27.740 -0.089 0.000 1.987 87 C HN 0.665 nan 8.230 nan 0.000 0.492 88 A N 1.306 124.071 122.820 -0.092 0.000 1.877 88 A HA -0.198 4.122 4.320 0.000 0.000 0.216 88 A C 2.296 179.839 177.584 -0.068 0.000 1.186 88 A CA 2.600 54.594 52.037 -0.072 0.000 0.620 88 A CB -1.223 17.742 19.000 -0.060 0.000 0.822 88 A HN 0.670 nan 8.150 nan 0.000 0.443 89 T N -1.772 112.736 114.554 -0.077 0.000 2.915 89 T HA 0.019 4.369 4.350 0.000 0.000 0.269 89 T C 1.534 176.196 174.700 -0.064 0.000 1.071 89 T CA 1.414 63.475 62.100 -0.065 0.000 1.132 89 T CB -0.369 68.458 68.868 -0.068 0.000 0.878 89 T HN 0.293 nan 8.240 nan 0.000 0.479 90 L N 0.394 121.568 121.223 -0.081 0.000 2.567 90 L HA 0.392 4.732 4.340 0.000 0.000 0.225 90 L C 1.963 178.799 176.870 -0.057 0.000 1.119 90 L CA 0.333 55.131 54.840 -0.069 0.000 0.871 90 L CB -0.410 41.597 42.059 -0.085 0.000 1.036 90 L HN 0.571 nan 8.230 nan 0.000 0.459 91 G N 1.356 110.121 108.800 -0.057 0.000 2.147 91 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 91 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 91 G C 0.168 175.041 174.900 -0.046 0.000 1.005 91 G CA -0.178 44.892 45.100 -0.050 0.000 0.713 91 G HN 0.299 nan 8.290 nan 0.000 0.515 92 I N 1.481 122.021 120.570 -0.050 0.000 2.396 92 I HA 0.275 4.445 4.170 0.000 0.000 0.289 92 I C 1.779 177.855 176.117 -0.069 0.000 1.056 92 I CA 0.573 61.853 61.300 -0.033 0.000 1.365 92 I CB 1.234 39.218 38.000 -0.025 0.000 1.407 92 I HN 0.271 nan 8.210 nan 0.000 0.509 93 T N 0.348 114.838 114.554 -0.106 0.000 3.001 93 T HA 0.134 4.484 4.350 0.000 0.000 0.251 93 T C 0.441 174.917 174.700 -0.373 0.000 1.040 93 T CA 0.074 62.024 62.100 -0.250 0.000 0.985 93 T CB -0.195 68.476 68.868 -0.328 0.000 1.011 93 T HN 0.488 nan 8.240 nan 0.000 0.509 94 H N 1.015 120.057 119.070 -0.046 0.000 2.641 94 H HA 0.673 5.229 4.556 -0.000 0.000 0.295 94 H C -1.105 174.180 175.328 -0.072 0.000 1.070 94 H CA -0.770 55.243 56.048 -0.059 0.000 1.257 94 H CB 1.053 30.848 29.762 0.055 0.000 1.393 94 H HN 0.107 nan 8.280 nan 0.000 0.464 95 L N 4.280 125.402 121.223 -0.168 0.000 2.438 95 L HA 0.412 4.752 4.340 0.000 0.000 0.270 95 L C -1.910 174.773 176.870 -0.310 0.000 0.972 95 L CA -0.729 54.039 54.840 -0.119 0.000 0.831 95 L CB 0.751 42.762 42.059 -0.080 0.000 1.273 95 L HN 0.476 nan 8.230 nan 0.000 0.405 96 Y N 3.692 124.039 120.300 0.077 0.000 2.326 96 Y HA 0.629 5.179 4.550 -0.000 0.000 0.331 96 Y C -0.101 175.842 175.900 0.071 0.000 0.962 96 Y CA -0.521 57.624 58.100 0.075 0.000 1.167 96 Y CB 1.756 40.271 38.460 0.092 0.000 1.148 96 Y HN 0.494 nan 8.280 nan 0.000 0.463 97 Q N 0.892 120.793 119.800 0.168 0.000 2.387 97 Q HA 0.516 4.856 4.340 0.000 0.000 0.273 97 Q C 0.439 176.504 176.000 0.109 0.000 1.089 97 Q CA -0.529 55.347 55.803 0.122 0.000 0.824 97 Q CB 2.338 31.123 28.738 0.079 0.000 1.367 97 Q HN 0.992 nan 8.270 nan 0.000 0.443 98 G N 1.616 110.470 108.800 0.091 0.000 2.198 98 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 98 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 98 G C -0.126 174.819 174.900 0.074 0.000 1.025 98 G CA 0.447 45.590 45.100 0.072 0.000 0.769 98 G HN 0.395 nan 8.290 nan 0.000 0.507 99 Q N 0.269 120.122 119.800 0.089 0.000 2.368 99 Q HA 0.715 5.055 4.340 0.000 0.000 0.256 99 Q C 1.323 177.357 176.000 0.057 0.000 0.980 99 Q CA 0.325 56.176 55.803 0.079 0.000 0.887 99 Q CB 1.009 29.807 28.738 0.101 0.000 1.221 99 Q HN 0.170 nan 8.270 nan 0.000 0.458 100 S N 2.797 118.521 115.700 0.040 0.000 2.345 100 S HA -0.041 4.429 4.470 0.000 0.000 0.219 100 S C 0.571 175.180 174.600 0.014 0.000 1.031 100 S CA 0.582 58.797 58.200 0.026 0.000 0.984 100 S CB -0.084 63.128 63.200 0.020 0.000 0.874 100 S HN 0.754 nan 8.310 nan 0.000 0.451 101 N N 1.503 120.209 118.700 0.011 0.000 2.521 101 N HA 0.125 4.865 4.740 0.000 0.000 0.236 101 N C 0.255 175.762 175.510 -0.005 0.000 1.067 101 N CA -0.132 52.915 53.050 -0.004 0.000 0.939 101 N CB 0.300 38.784 38.487 -0.004 0.000 1.201 101 N HN 0.201 nan 8.380 nan 0.000 0.511 102 K N 2.700 123.087 120.400 -0.021 0.000 2.439 102 K HA -0.009 4.311 4.320 0.000 0.000 0.197 102 K C 1.595 178.181 176.600 -0.023 0.000 1.041 102 K CA 0.444 56.718 56.287 -0.022 0.000 0.970 102 K CB 0.281 32.760 32.500 -0.035 0.000 0.773 102 K HN 0.605 nan 8.250 nan 0.000 0.479 103 L N 0.729 121.934 121.223 -0.029 0.000 2.083 103 L HA -0.190 4.150 4.340 0.000 0.000 0.209 103 L C 2.158 179.058 176.870 0.051 0.000 1.083 103 L CA 1.144 56.001 54.840 0.029 0.000 0.752 103 L CB -0.382 41.672 42.059 -0.008 0.000 0.899 103 L HN 0.172 nan 8.230 nan 0.000 0.433 104 I N -0.189 120.384 120.570 0.005 0.000 2.142 104 I HA -0.294 3.876 4.170 0.000 0.000 0.240 104 I C 2.800 178.879 176.117 -0.062 0.000 1.078 104 I CA 1.384 62.676 61.300 -0.013 0.000 1.343 104 I CB -0.521 37.480 38.000 0.001 0.000 1.046 104 I HN 0.179 nan 8.210 nan 0.000 0.405 105 A N 0.442 123.191 122.820 -0.119 0.000 1.898 105 A HA -0.240 4.080 4.320 0.000 0.000 0.216 105 A C 2.312 179.634 177.584 -0.436 0.000 1.181 105 A CA 1.380 53.167 52.037 -0.417 0.000 0.620 105 A CB -1.073 17.627 19.000 -0.499 0.000 0.819 105 A HN 0.487 nan 8.150 nan 0.000 0.442 106 F N 1.321 121.086 119.950 -0.309 0.000 2.095 106 F HA -0.213 4.314 4.527 0.000 0.000 0.298 106 F C 2.485 178.190 175.800 -0.159 0.000 1.104 106 F CA 1.987 59.863 58.000 -0.206 0.000 1.232 106 F CB -0.065 38.847 39.000 -0.146 0.000 0.987 106 F HN 0.218 nan 8.300 nan 0.000 0.475 107 S N -0.380 115.175 115.700 -0.241 0.000 2.402 107 S HA -0.225 4.245 4.470 0.000 0.000 0.229 107 S C 1.495 175.963 174.600 -0.219 0.000 1.021 107 S CA 1.451 59.483 58.200 -0.281 0.000 0.974 107 S CB -0.498 62.631 63.200 -0.119 0.000 0.800 107 S HN 0.538 nan 8.310 nan 0.000 0.484 108 D N 1.220 121.522 120.400 -0.163 0.000 2.144 108 D HA -0.009 4.631 4.640 0.000 0.000 0.200 108 D C 1.833 178.106 176.300 -0.045 0.000 0.978 108 D CA 0.691 54.651 54.000 -0.066 0.000 0.833 108 D CB -0.148 40.664 40.800 0.020 0.000 0.961 108 D HN 0.236 nan 8.370 nan 0.000 0.470 109 L N -0.073 121.065 121.223 -0.141 0.000 2.027 109 L HA -0.123 4.217 4.340 0.000 0.000 0.206 109 L C 2.334 179.107 176.870 -0.160 0.000 1.074 109 L CA 0.795 55.583 54.840 -0.087 0.000 0.745 109 L CB -0.217 41.772 42.059 -0.116 0.000 0.898 109 L HN 0.207 nan 8.230 nan 0.000 0.433 110 L N -0.776 120.271 121.223 -0.293 0.000 2.141 110 L HA -0.208 4.132 4.340 0.000 0.000 0.209 110 L C 2.405 179.174 176.870 -0.168 0.000 1.094 110 L CA 0.959 55.631 54.840 -0.280 0.000 0.763 110 L CB -0.435 41.360 42.059 -0.440 0.000 0.908 110 L HN 0.280 nan 8.230 nan 0.000 0.437 111 E N 0.647 120.764 120.200 -0.138 0.000 2.158 111 E HA -0.141 4.209 4.350 0.000 0.000 0.191 111 E C 2.096 178.670 176.600 -0.043 0.000 0.982 111 E CA 1.083 57.435 56.400 -0.080 0.000 0.823 111 E CB 0.174 29.835 29.700 -0.065 0.000 0.766 111 E HN 0.242 nan 8.360 nan 0.000 0.468 112 K N -0.323 120.061 120.400 -0.025 0.000 2.062 112 K HA 0.040 4.360 4.320 0.000 0.000 0.205 112 K C 1.712 178.313 176.600 0.001 0.000 1.051 112 K CA 1.034 57.329 56.287 0.013 0.000 0.941 112 K CB 0.041 32.583 32.500 0.070 0.000 0.719 112 K HN 0.191 nan 8.250 nan 0.000 0.440 113 L N 0.230 121.429 121.223 -0.040 0.000 2.592 113 L HA 0.202 4.542 4.340 0.000 0.000 0.227 113 L C 0.358 177.201 176.870 -0.045 0.000 1.127 113 L CA -0.172 54.638 54.840 -0.050 0.000 0.884 113 L CB -0.054 41.940 42.059 -0.109 0.000 1.065 113 L HN 0.124 nan 8.230 nan 0.000 0.457 114 A N 1.507 124.297 122.820 -0.050 0.000 2.519 114 A HA -0.238 4.082 4.320 0.000 0.000 0.297 114 A C -0.107 177.446 177.584 -0.051 0.000 1.472 114 A CA 0.780 52.789 52.037 -0.047 0.000 0.739 114 A CB -2.000 16.983 19.000 -0.029 0.000 1.096 114 A HN 0.458 nan 8.150 nan 0.000 0.414 115 I N -0.357 120.170 120.570 -0.072 0.000 2.545 115 I HA 0.702 4.872 4.170 0.000 0.000 0.292 115 I C 0.427 176.500 176.117 -0.073 0.000 1.040 115 I CA -0.427 60.835 61.300 -0.063 0.000 1.068 115 I CB 1.828 39.792 38.000 -0.060 0.000 1.251 115 I HN 0.825 nan 8.210 nan 0.000 0.424 116 A N 7.743 130.536 122.820 -0.044 0.000 2.407 116 A HA 0.463 4.783 4.320 0.000 0.000 0.248 116 A C -2.007 175.570 177.584 -0.011 0.000 1.082 116 A CA -1.148 50.868 52.037 -0.034 0.000 0.785 116 A CB -0.095 18.895 19.000 -0.016 0.000 1.020 116 A HN 0.667 nan 8.150 nan 0.000 0.489 117 P HA -0.211 nan 4.420 nan 0.000 0.219 117 P C 1.096 178.451 177.300 0.093 0.000 1.146 117 P CA 1.788 64.950 63.100 0.104 0.000 0.808 117 P CB 0.092 31.868 31.700 0.127 0.000 0.779 118 E N -0.972 119.256 120.200 0.047 0.000 2.274 118 E HA -0.112 4.238 4.350 0.000 0.000 0.194 118 E C 0.962 177.584 176.600 0.036 0.000 0.996 118 E CA 0.721 57.143 56.400 0.037 0.000 0.840 118 E CB -0.792 28.921 29.700 0.021 0.000 0.772 118 E HN 0.196 nan 8.360 nan 0.000 0.491 119 N N 1.055 119.775 118.700 0.034 0.000 2.313 119 N HA 0.093 4.833 4.740 0.000 0.000 0.207 119 N C -0.860 174.676 175.510 0.044 0.000 1.141 119 N CA 0.155 53.221 53.050 0.028 0.000 0.830 119 N CB 1.197 39.691 38.487 0.012 0.000 1.008 119 N HN 0.013 nan 8.380 nan 0.000 0.481 120 V N 0.537 120.496 119.914 0.075 0.000 2.555 120 V HA 0.708 4.828 4.120 0.000 0.000 0.302 120 V C -0.104 176.055 176.094 0.108 0.000 1.038 120 V CA -1.210 61.158 62.300 0.113 0.000 0.887 120 V CB 1.718 33.670 31.823 0.215 0.000 0.991 120 V HN 0.094 nan 8.190 nan 0.000 0.434 121 A N 3.979 126.859 122.820 0.100 0.000 2.337 121 A HA 0.827 5.147 4.320 0.000 0.000 0.329 121 A C -1.522 176.143 177.584 0.134 0.000 1.146 121 A CA -0.525 51.571 52.037 0.100 0.000 0.800 121 A CB 1.027 20.064 19.000 0.062 0.000 1.220 121 A HN 0.869 nan 8.150 nan 0.000 0.472 122 Y N 1.773 122.082 120.300 0.015 0.000 2.391 122 Y HA 0.532 5.082 4.550 -0.000 0.000 0.341 122 Y C -0.918 175.003 175.900 0.036 0.000 0.965 122 Y CA -0.612 57.491 58.100 0.005 0.000 1.067 122 Y CB 2.051 40.469 38.460 -0.071 0.000 1.199 122 Y HN 0.481 nan 8.280 nan 0.000 0.450 123 V N 5.977 125.801 119.914 -0.151 0.000 2.357 123 V HA 0.789 4.909 4.120 0.000 0.000 0.284 123 V C 0.224 176.329 176.094 0.019 0.000 1.018 123 V CA -0.196 62.105 62.300 0.001 0.000 0.841 123 V CB 0.769 32.574 31.823 -0.031 0.000 0.991 123 V HN 0.939 nan 8.190 nan 0.000 0.437 124 G N 2.480 111.424 108.800 0.240 0.000 2.730 124 G HA2 0.651 4.611 3.960 0.000 0.000 0.289 124 G HA3 0.651 4.611 3.960 0.000 0.000 0.289 124 G C -0.250 174.747 174.900 0.161 0.000 1.341 124 G CA 0.067 45.335 45.100 0.281 0.000 0.932 124 G HN 0.615 nan 8.290 nan 0.000 0.481 125 D N -1.626 118.858 120.400 0.139 0.000 2.490 125 D HA 0.129 4.770 4.640 0.000 0.000 0.246 125 D C -0.686 175.677 176.300 0.104 0.000 1.196 125 D CA 0.097 54.156 54.000 0.098 0.000 0.812 125 D CB 1.048 41.890 40.800 0.070 0.000 1.191 125 D HN 0.213 nan 8.370 nan 0.000 0.531 126 D N -0.155 120.304 120.400 0.098 0.000 2.531 126 D HA 0.351 4.991 4.640 0.000 0.000 0.244 126 D C 1.383 177.699 176.300 0.027 0.000 1.090 126 D CA -0.679 53.352 54.000 0.051 0.000 0.989 126 D CB 2.148 42.961 40.800 0.021 0.000 1.433 126 D HN -0.167 nan 8.370 nan 0.000 0.492 127 L N 1.085 122.270 121.223 -0.062 0.000 2.265 127 L HA -0.054 4.286 4.340 0.000 0.000 0.215 127 L C 2.129 179.014 176.870 0.025 0.000 1.117 127 L CA 0.478 55.296 54.840 -0.037 0.000 0.782 127 L CB -0.223 41.755 42.059 -0.135 0.000 0.914 127 L HN 0.435 nan 8.230 nan 0.000 0.441 128 I N 0.009 120.580 120.570 0.001 0.000 2.756 128 I HA -0.232 3.938 4.170 0.000 0.000 0.262 128 I C 1.736 177.844 176.117 -0.015 0.000 1.225 128 I CA 1.393 62.693 61.300 0.001 0.000 1.472 128 I CB -0.289 37.711 38.000 0.000 0.000 1.094 128 I HN 0.199 nan 8.210 nan 0.000 0.454 129 D N -0.808 119.596 120.400 0.006 0.000 2.305 129 D HA -0.176 4.464 4.640 0.000 0.000 0.206 129 D C 1.780 177.969 176.300 -0.185 0.000 0.974 129 D CA 0.418 54.354 54.000 -0.105 0.000 0.871 129 D CB -0.361 40.476 40.800 0.063 0.000 0.947 129 D HN 0.549 nan 8.370 nan 0.000 0.516 130 W N 2.224 123.404 121.300 -0.201 0.000 2.335 130 W HA -0.124 4.536 4.660 0.000 0.000 0.311 130 W C -1.223 175.162 176.519 -0.223 0.000 1.213 130 W CA 0.956 58.190 57.345 -0.186 0.000 1.274 130 W CB -0.971 28.422 29.460 -0.112 0.000 1.148 130 W HN 0.014 nan 8.180 nan 0.000 0.498 131 P HA -0.220 nan 4.420 nan 0.000 0.217 131 P C 1.728 178.684 177.300 -0.573 0.000 1.151 131 P CA 2.102 64.942 63.100 -0.435 0.000 0.849 131 P CB -0.249 31.318 31.700 -0.223 0.000 0.787 132 V N -1.486 118.038 119.914 -0.650 0.000 2.346 132 V HA -0.179 3.941 4.120 0.000 0.000 0.244 132 V C 2.392 177.907 176.094 -0.965 0.000 1.037 132 V CA 1.650 63.394 62.300 -0.927 0.000 1.029 132 V CB -1.091 30.108 31.823 -1.040 0.000 0.663 132 V HN 0.063 nan 8.190 nan 0.000 0.454 133 M N -0.111 118.975 119.600 -0.856 0.000 2.149 133 M HA -0.254 4.226 4.480 0.000 0.000 0.261 133 M C 2.238 178.098 176.300 -0.732 0.000 1.064 133 M CA 2.081 57.020 55.300 -0.602 0.000 1.102 133 M CB -0.514 31.953 32.600 -0.223 0.000 1.369 133 M HN 0.412 nan 8.290 nan 0.000 0.408 134 E N 0.810 120.267 120.200 -1.238 0.000 2.160 134 E HA -0.214 4.136 4.350 0.000 0.000 0.195 134 E C 1.606 177.897 176.600 -0.515 0.000 0.991 134 E CA 1.258 56.986 56.400 -1.119 0.000 0.810 134 E CB 0.147 29.099 29.700 -1.247 0.000 0.742 134 E HN 0.481 nan 8.360 nan 0.000 0.466 135 K N 0.381 120.506 120.400 -0.459 0.000 2.361 135 K HA 0.036 4.356 4.320 0.000 0.000 0.196 135 K C 0.928 177.463 176.600 -0.108 0.000 1.039 135 K CA 0.470 56.622 56.287 -0.224 0.000 1.001 135 K CB 0.576 32.994 32.500 -0.136 0.000 0.795 135 K HN 0.086 nan 8.250 nan 0.000 0.495 136 V N -1.922 117.885 119.914 -0.178 0.000 3.214 136 V HA 0.299 4.419 4.120 0.000 0.000 0.306 136 V C 1.409 177.504 176.094 0.002 0.000 1.078 136 V CA -0.132 62.152 62.300 -0.026 0.000 1.077 136 V CB 1.072 32.878 31.823 -0.029 0.000 1.121 136 V HN 0.169 nan 8.190 nan 0.000 0.468 137 G N 1.042 109.869 108.800 0.044 0.000 2.404 137 G HA2 -0.009 3.951 3.960 0.000 0.000 0.215 137 G HA3 -0.009 3.951 3.960 0.000 0.000 0.215 137 G C 0.417 175.343 174.900 0.044 0.000 1.174 137 G CA 1.056 46.179 45.100 0.038 0.000 0.780 137 G HN 0.801 nan 8.290 nan 0.000 0.537 138 L N 1.969 123.226 121.223 0.057 0.000 2.388 138 L HA 0.542 4.882 4.340 0.000 0.000 0.267 138 L C -0.029 176.906 176.870 0.107 0.000 0.995 138 L CA -0.777 54.108 54.840 0.075 0.000 0.864 138 L CB 1.732 43.824 42.059 0.056 0.000 1.216 138 L HN 0.089 nan 8.230 nan 0.000 0.430 139 S N 3.747 119.524 115.700 0.128 0.000 2.499 139 S HA 0.828 5.298 4.470 0.000 0.000 0.279 139 S C -0.384 174.343 174.600 0.212 0.000 1.219 139 S CA -0.672 57.633 58.200 0.175 0.000 1.062 139 S CB 1.584 64.905 63.200 0.201 0.000 0.978 139 S HN 0.376 nan 8.310 nan 0.000 0.489 140 V N 1.903 121.950 119.914 0.222 0.000 2.577 140 V HA 0.778 4.898 4.120 0.000 0.000 0.303 140 V C 0.016 176.205 176.094 0.159 0.000 1.042 140 V CA -0.775 61.645 62.300 0.200 0.000 0.872 140 V CB 1.466 33.415 31.823 0.211 0.000 0.998 140 V HN 1.191 nan 8.190 nan 0.000 0.423 141 A N 4.228 127.100 122.820 0.086 0.000 2.304 141 A HA 0.839 5.159 4.320 0.000 0.000 0.323 141 A C -0.085 177.492 177.584 -0.012 0.000 1.195 141 A CA -0.585 51.483 52.037 0.050 0.000 0.826 141 A CB 1.397 20.410 19.000 0.023 0.000 1.184 141 A HN 1.391 nan 8.150 nan 0.000 0.496 142 V N 0.682 120.598 119.914 0.003 0.000 3.096 142 V HA 0.439 4.559 4.120 0.000 0.000 0.306 142 V C 1.547 177.609 176.094 -0.053 0.000 1.088 142 V CA 0.306 62.590 62.300 -0.027 0.000 1.129 142 V CB -0.074 31.747 31.823 -0.004 0.000 1.014 142 V HN 1.500 nan 8.190 nan 0.000 0.486 143 A N 2.402 125.180 122.820 -0.070 0.000 1.915 143 A HA -0.214 4.106 4.320 0.000 0.000 0.220 143 A C 1.443 178.994 177.584 -0.054 0.000 1.198 143 A CA 2.231 54.225 52.037 -0.073 0.000 0.647 143 A CB -0.931 18.034 19.000 -0.059 0.000 0.825 143 A HN 1.242 nan 8.150 nan 0.000 0.456 144 D N -0.935 119.443 120.400 -0.037 0.000 2.738 144 D HA 0.533 5.173 4.640 0.000 0.000 0.246 144 D C 0.309 176.597 176.300 -0.020 0.000 1.270 144 D CA 0.248 54.228 54.000 -0.033 0.000 0.833 144 D CB -0.686 40.098 40.800 -0.026 0.000 1.040 144 D HN 0.438 nan 8.370 nan 0.000 0.487 145 A N 0.395 123.207 122.820 -0.013 0.000 2.366 145 A HA 0.104 4.424 4.320 0.000 0.000 0.250 145 A C 0.438 178.034 177.584 0.020 0.000 1.099 145 A CA -0.369 51.681 52.037 0.021 0.000 0.794 145 A CB -0.031 18.986 19.000 0.028 0.000 1.056 145 A HN 0.530 nan 8.150 nan 0.000 0.499 146 H N 0.748 119.805 119.070 -0.022 0.000 3.034 146 H HA 0.023 4.579 4.556 -0.000 0.000 0.324 146 H C -1.634 173.664 175.328 -0.050 0.000 1.015 146 H CA -0.750 55.279 56.048 -0.032 0.000 1.429 146 H CB 0.778 30.524 29.762 -0.027 0.000 1.429 146 H HN 0.223 nan 8.280 nan 0.000 0.585 147 P HA -0.139 nan 4.420 nan 0.000 0.218 147 P C 1.600 178.845 177.300 -0.091 0.000 1.146 147 P CA 1.030 63.999 63.100 -0.217 0.000 0.813 147 P CB 0.189 31.722 31.700 -0.279 0.000 0.778 148 L N -2.089 119.170 121.223 0.061 0.000 2.395 148 L HA -0.047 4.293 4.340 0.000 0.000 0.218 148 L C 2.139 178.975 176.870 -0.057 0.000 1.130 148 L CA 0.451 55.321 54.840 0.050 0.000 0.826 148 L CB -0.488 41.647 42.059 0.126 0.000 0.941 148 L HN 0.010 nan 8.230 nan 0.000 0.451 149 L N -0.264 120.955 121.223 -0.007 0.000 2.162 149 L HA -0.051 4.289 4.340 0.000 0.000 0.205 149 L C 2.231 179.018 176.870 -0.139 0.000 1.086 149 L CA 1.349 56.125 54.840 -0.107 0.000 0.778 149 L CB -0.093 41.969 42.059 0.005 0.000 0.928 149 L HN 0.055 nan 8.230 nan 0.000 0.446 150 I N 0.553 121.070 120.570 -0.088 0.000 2.118 150 I HA -0.237 3.933 4.170 0.000 0.000 0.241 150 I C -0.410 175.641 176.117 -0.109 0.000 1.070 150 I CA 1.435 62.683 61.300 -0.087 0.000 1.327 150 I CB -1.480 36.473 38.000 -0.079 0.000 1.034 150 I HN 0.295 nan 8.210 nan 0.000 0.405 151 P HA -0.057 nan 4.420 nan 0.000 0.234 151 P C 1.170 178.375 177.300 -0.158 0.000 1.167 151 P CA 1.053 64.081 63.100 -0.120 0.000 0.763 151 P CB -0.064 31.568 31.700 -0.113 0.000 0.835 152 R N -0.373 119.960 120.500 -0.278 0.000 2.127 152 R HA 0.242 4.582 4.340 0.000 0.000 0.217 152 R C 1.095 177.303 176.300 -0.153 0.000 1.074 152 R CA 0.246 56.068 56.100 -0.464 0.000 0.991 152 R CB -0.369 29.180 30.300 -1.251 0.000 0.895 152 R HN 0.110 nan 8.270 nan 0.000 0.450 153 A N 1.459 124.262 122.820 -0.029 0.000 2.351 153 A HA 0.053 4.373 4.320 0.000 0.000 0.257 153 A C 0.259 177.924 177.584 0.136 0.000 1.087 153 A CA -0.448 51.681 52.037 0.153 0.000 0.798 153 A CB 0.410 19.486 19.000 0.127 0.000 1.033 153 A HN 0.070 nan 8.150 nan 0.000 0.488 154 D N -0.868 119.642 120.400 0.183 0.000 2.178 154 D HA -0.062 4.578 4.640 0.000 0.000 0.201 154 D C -0.260 176.169 176.300 0.214 0.000 0.980 154 D CA 2.071 56.172 54.000 0.167 0.000 0.842 154 D CB -0.000 40.893 40.800 0.155 0.000 0.948 154 D HN 0.539 nan 8.370 nan 0.000 0.472 155 Y N -0.110 120.223 120.300 0.055 0.000 2.470 155 Y HA 0.373 4.923 4.550 0.000 0.000 0.341 155 Y C -1.445 174.472 175.900 0.029 0.000 1.021 155 Y CA -0.978 57.144 58.100 0.036 0.000 1.025 155 Y CB 1.622 40.100 38.460 0.031 0.000 1.266 155 Y HN -0.398 nan 8.280 nan 0.000 0.448 156 V N 5.277 124.818 119.914 -0.622 0.000 2.384 156 V HA 0.356 4.476 4.120 0.000 0.000 0.287 156 V C 0.007 175.577 176.094 -0.873 0.000 1.020 156 V CA -0.597 61.389 62.300 -0.523 0.000 0.850 156 V CB 1.561 33.218 31.823 -0.277 0.000 0.987 156 V HN 0.897 nan 8.190 nan 0.000 0.436 157 T N 2.511 116.739 114.554 -0.543 0.000 2.900 157 T HA 0.215 4.565 4.350 0.000 0.000 0.307 157 T C 1.019 175.574 174.700 -0.242 0.000 1.065 157 T CA -0.196 61.682 62.100 -0.370 0.000 1.105 157 T CB 1.003 69.787 68.868 -0.139 0.000 0.979 157 T HN 0.511 nan 8.240 nan 0.000 0.544 158 R N 0.560 120.970 120.500 -0.150 0.000 2.119 158 R HA 0.267 4.607 4.340 0.000 0.000 0.222 158 R C 0.566 176.845 176.300 -0.036 0.000 1.088 158 R CA 0.614 56.680 56.100 -0.055 0.000 0.984 158 R CB -0.178 30.153 30.300 0.051 0.000 0.884 158 R HN 0.611 nan 8.270 nan 0.000 0.447 159 I N 0.802 121.335 120.570 -0.062 0.000 2.440 159 I HA 0.301 4.471 4.170 0.000 0.000 0.294 159 I C 0.643 176.742 176.117 -0.031 0.000 0.995 159 I CA -1.435 59.850 61.300 -0.025 0.000 1.306 159 I CB 0.819 38.809 38.000 -0.017 0.000 1.407 159 I HN 0.057 nan 8.210 nan 0.000 0.501 160 A N 4.338 127.152 122.820 -0.011 0.000 2.386 160 A HA 0.522 4.842 4.320 0.000 0.000 0.246 160 A C 0.822 178.404 177.584 -0.002 0.000 1.089 160 A CA -0.007 52.024 52.037 -0.010 0.000 0.790 160 A CB -0.191 18.807 19.000 -0.004 0.000 1.042 160 A HN 0.912 nan 8.150 nan 0.000 0.497 161 G N -1.136 107.664 108.800 -0.000 0.000 2.340 161 G HA2 0.499 4.459 3.960 0.000 0.000 0.245 161 G HA3 0.499 4.459 3.960 0.000 0.000 0.245 161 G C 1.217 176.124 174.900 0.012 0.000 1.294 161 G CA 0.512 45.617 45.100 0.009 0.000 0.896 161 G HN 2.310 nan 8.290 nan 0.000 0.522 162 G N 1.985 110.798 108.800 0.023 0.000 2.189 162 G HA2 -0.277 3.683 3.960 0.000 0.000 0.267 162 G HA3 -0.277 3.683 3.960 0.000 0.000 0.267 162 G C 1.293 176.215 174.900 0.037 0.000 0.975 162 G CA 0.651 45.768 45.100 0.027 0.000 0.644 162 G HN 0.698 nan 8.290 nan 0.000 0.537 163 R N -0.477 120.044 120.500 0.035 0.000 2.404 163 R HA 0.415 4.755 4.340 0.000 0.000 0.237 163 R C 1.682 178.012 176.300 0.052 0.000 0.907 163 R CA 1.043 57.166 56.100 0.040 0.000 1.063 163 R CB 0.618 30.936 30.300 0.030 0.000 1.134 163 R HN 1.316 nan 8.270 nan 0.000 0.529 164 G N -0.272 108.558 108.800 0.050 0.000 2.276 164 G HA2 -0.148 3.812 3.960 0.000 0.000 0.177 164 G HA3 -0.148 3.812 3.960 0.000 0.000 0.177 164 G C 0.841 175.749 174.900 0.012 0.000 1.017 164 G CA 0.120 45.256 45.100 0.059 0.000 0.750 164 G HN 0.263 nan 8.290 nan 0.000 0.506 165 A N 0.042 122.861 122.820 -0.003 0.000 1.902 165 A HA 0.275 4.595 4.320 0.000 0.000 0.217 165 A C 2.518 180.090 177.584 -0.020 0.000 1.181 165 A CA 2.522 54.537 52.037 -0.036 0.000 0.623 165 A CB -0.410 18.580 19.000 -0.017 0.000 0.818 165 A HN 0.987 nan 8.150 nan 0.000 0.443 166 V N 0.148 120.072 119.914 0.016 0.000 2.307 166 V HA -0.237 3.883 4.120 0.000 0.000 0.245 166 V C 2.654 178.768 176.094 0.033 0.000 1.045 166 V CA 2.320 64.636 62.300 0.027 0.000 1.024 166 V CB -0.846 31.004 31.823 0.045 0.000 0.651 166 V HN 0.663 nan 8.190 nan 0.000 0.449 167 R N 0.962 121.495 120.500 0.055 0.000 2.096 167 R HA -0.234 4.106 4.340 0.000 0.000 0.240 167 R C 2.247 178.590 176.300 0.071 0.000 1.139 167 R CA 2.386 58.543 56.100 0.095 0.000 0.952 167 R CB -0.797 29.588 30.300 0.142 0.000 0.854 167 R HN 0.659 nan 8.270 nan 0.000 0.436 168 E N -0.630 119.528 120.200 -0.070 0.000 2.070 168 E HA -0.185 4.165 4.350 0.000 0.000 0.197 168 E C 1.757 178.291 176.600 -0.110 0.000 1.004 168 E CA 1.943 58.132 56.400 -0.353 0.000 0.805 168 E CB -0.020 29.246 29.700 -0.722 0.000 0.744 168 E HN 0.254 nan 8.360 nan 0.000 0.451 169 V N 0.445 120.339 119.914 -0.033 0.000 2.358 169 V HA -0.317 3.803 4.120 0.000 0.000 0.246 169 V C 2.568 178.668 176.094 0.010 0.000 1.047 169 V CA 1.649 63.953 62.300 0.007 0.000 1.035 169 V CB -0.472 31.372 31.823 0.035 0.000 0.658 169 V HN 0.549 nan 8.190 nan 0.000 0.452 170 C N 0.077 119.395 119.300 0.030 0.000 2.429 170 C HA -0.162 4.298 4.460 0.000 0.000 0.277 170 C C 2.544 177.571 174.990 0.060 0.000 1.262 170 C CA 0.892 59.935 59.018 0.041 0.000 1.733 170 C CB -1.068 26.703 27.740 0.052 0.000 2.010 170 C HN 0.594 nan 8.230 nan 0.000 0.483 171 D N 0.583 121.047 120.400 0.107 0.000 2.123 171 D HA -0.121 4.519 4.640 0.000 0.000 0.196 171 D C 1.916 178.274 176.300 0.097 0.000 0.992 171 D CA 0.971 55.060 54.000 0.148 0.000 0.833 171 D CB -0.587 40.398 40.800 0.308 0.000 0.954 171 D HN 0.356 nan 8.370 nan 0.000 0.455 172 L N 0.677 121.933 121.223 0.055 0.000 2.017 172 L HA -0.131 4.209 4.340 0.000 0.000 0.208 172 L C 2.235 179.088 176.870 -0.029 0.000 1.073 172 L CA 1.419 56.246 54.840 -0.021 0.000 0.745 172 L CB -0.531 41.440 42.059 -0.147 0.000 0.894 172 L HN 0.015 nan 8.230 nan 0.000 0.432 173 L N -1.324 119.888 121.223 -0.019 0.000 2.017 173 L HA -0.244 4.096 4.340 0.000 0.000 0.208 173 L C 2.547 179.416 176.870 -0.001 0.000 1.073 173 L CA 1.395 56.227 54.840 -0.013 0.000 0.745 173 L CB -0.676 41.380 42.059 -0.005 0.000 0.894 173 L HN 0.313 nan 8.230 nan 0.000 0.432 174 L N -0.694 120.536 121.223 0.013 0.000 2.017 174 L HA -0.239 4.101 4.340 0.000 0.000 0.208 174 L C 2.590 179.470 176.870 0.016 0.000 1.073 174 L CA 0.837 55.687 54.840 0.017 0.000 0.745 174 L CB -0.496 41.580 42.059 0.029 0.000 0.894 174 L HN 0.233 nan 8.230 nan 0.000 0.432 175 L N 0.312 121.548 121.223 0.021 0.000 2.017 175 L HA -0.169 4.171 4.340 0.000 0.000 0.208 175 L C 2.648 179.521 176.870 0.006 0.000 1.073 175 L CA 2.079 56.929 54.840 0.018 0.000 0.745 175 L CB -0.711 41.363 42.059 0.025 0.000 0.894 175 L HN 0.154 nan 8.230 nan 0.000 0.432 176 A N -1.324 121.493 122.820 -0.004 0.000 1.978 176 A HA -0.239 4.081 4.320 0.000 0.000 0.220 176 A C 2.098 179.679 177.584 -0.004 0.000 1.170 176 A CA 1.846 53.877 52.037 -0.009 0.000 0.636 176 A CB -0.534 18.453 19.000 -0.022 0.000 0.810 176 A HN 0.708 nan 8.150 nan 0.000 0.448 177 Q N -1.499 118.300 119.800 -0.001 0.000 2.280 177 Q HA 0.300 4.640 4.340 0.000 0.000 0.201 177 Q C 0.861 176.863 176.000 0.003 0.000 0.890 177 Q CA 0.203 56.006 55.803 0.001 0.000 0.947 177 Q CB 0.200 28.938 28.738 0.000 0.000 1.081 177 Q HN 0.809 nan 8.270 nan 0.000 0.502 178 G N 1.825 110.628 108.800 0.005 0.000 2.249 178 G HA2 -0.328 3.632 3.960 0.000 0.000 0.273 178 G HA3 -0.328 3.632 3.960 0.000 0.000 0.273 178 G C 0.534 175.438 174.900 0.008 0.000 1.036 178 G CA 0.813 45.917 45.100 0.006 0.000 0.824 178 G HN 0.351 nan 8.290 nan 0.000 0.504 179 K N -1.257 119.149 120.400 0.009 0.000 2.380 179 K HA 0.340 4.660 4.320 0.000 0.000 0.198 179 K C 2.200 178.810 176.600 0.015 0.000 1.070 179 K CA 0.051 56.343 56.287 0.009 0.000 1.040 179 K CB 0.222 32.724 32.500 0.005 0.000 0.903 179 K HN 0.240 nan 8.250 nan 0.000 0.549 180 L N 2.066 123.302 121.223 0.022 0.000 2.079 180 L HA -0.198 4.142 4.340 0.000 0.000 0.210 180 L C 1.152 178.044 176.870 0.036 0.000 1.081 180 L CA 2.011 56.872 54.840 0.034 0.000 0.752 180 L CB -0.261 41.821 42.059 0.038 0.000 0.896 180 L HN 0.086 nan 8.230 nan 0.000 0.433 181 D N -0.531 119.885 120.400 0.026 0.000 2.117 181 D HA -0.149 4.491 4.640 0.000 0.000 0.197 181 D C 1.985 178.300 176.300 0.026 0.000 0.987 181 D CA 1.367 55.381 54.000 0.024 0.000 0.829 181 D CB -0.005 40.805 40.800 0.016 0.000 0.961 181 D HN 0.442 nan 8.370 nan 0.000 0.460 182 E N 0.122 120.334 120.200 0.020 0.000 2.447 182 E HA 0.190 4.540 4.350 0.000 0.000 0.195 182 E C 0.542 177.150 176.600 0.013 0.000 1.028 182 E CA -0.029 56.380 56.400 0.016 0.000 0.876 182 E CB 0.038 29.743 29.700 0.008 0.000 0.885 182 E HN 0.106 nan 8.360 nan 0.000 0.500 183 A N 2.042 124.871 122.820 0.014 0.000 2.524 183 A HA 0.125 4.445 4.320 0.000 0.000 0.250 183 A C 0.114 177.692 177.584 -0.010 0.000 1.078 183 A CA 0.458 52.492 52.037 -0.005 0.000 0.761 183 A CB 0.037 19.037 19.000 -0.001 0.000 1.012 183 A HN -0.057 nan 8.150 nan 0.000 0.500 184 K N 1.459 121.822 120.400 -0.062 0.000 2.371 184 K HA 0.669 4.989 4.320 0.000 0.000 0.251 184 K C 0.159 176.616 176.600 -0.238 0.000 0.934 184 K CA -0.235 56.001 56.287 -0.084 0.000 0.798 184 K CB 2.568 35.054 32.500 -0.022 0.000 1.204 184 K HN 0.900 nan 8.250 nan 0.000 0.427 185 G N 1.045 109.585 108.800 -0.433 0.000 2.870 185 G HA2 0.432 4.392 3.960 0.000 0.000 0.299 185 G HA3 0.432 4.392 3.960 0.000 0.000 0.299 185 G C -1.720 173.012 174.900 -0.279 0.000 1.324 185 G CA -0.509 44.250 45.100 -0.568 0.000 0.808 185 G HN 0.345 nan 8.290 nan 0.000 0.535 186 Q N -0.184 119.526 119.800 -0.150 0.000 2.330 186 Q HA 0.596 4.936 4.340 0.000 0.000 0.269 186 Q C -0.380 175.772 176.000 0.253 0.000 1.022 186 Q CA -0.418 55.446 55.803 0.102 0.000 0.796 186 Q CB 2.096 30.854 28.738 0.034 0.000 1.271 186 Q HN 0.370 nan 8.270 nan 0.000 0.450 187 S N 3.601 119.510 115.700 0.349 0.000 3.517 187 S HA 0.378 4.848 4.470 0.000 0.000 0.284 187 S C -0.168 174.510 174.600 0.130 0.000 1.260 187 S CA -0.233 58.124 58.200 0.261 0.000 0.975 187 S CB -0.994 62.267 63.200 0.101 0.000 1.540 187 S HN 0.522 nan 8.310 nan 0.000 0.506 188 I N 0.000 120.637 120.570 0.112 0.000 2.984 188 I HA 0.000 4.170 4.170 0.000 0.000 0.288 188 I CA 0.000 61.337 61.300 0.061 0.000 1.566 188 I CB 0.000 38.021 38.000 0.035 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494