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 1ob5_1_E DATA FIRST_RESID 6 DATA SEQUENCE IRTKPHVNVG TIGHVDHGKT TLTAALTYVA AAENPNVEVK DYGDIDKAPE DATA SEQUENCE ERARGITINT AHVEYETAKR HYSHVDCPGH ADYIKNMITG AAQMDGAILV DATA SEQUENCE VSAADGPMPQ TREHILLARQ VGVPYIVVFM NKVDMVDDPE LLDLVEMEVR DATA SEQUENCE DLLNQYEFPG DEVPVIRGSA LLALEEMHKN PKTKRGENEW VDKIWELLDA DATA SEQUENCE IDEYIPTPVR DVDKPFLMPV EDVFTITGRG TVATGRIERG KVKVGDEVEI DATA SEQUENCE VGLAPETRKT VVTGVEMHRK TLQEGIAGDN VGLLLRGVSR EEVERGQVLA DATA SEQUENCE KPGSITPHTK FEASVYILKK EEGGRHTGFF TGYRPQFYFR TTDVTGVVRL DATA SEQUENCE PQGVEMVMPG DNVTFTVELI KPVALEEGLR FAIREGGRTV GAGVVTKILE 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.108 176.117 -0.015 0.000 1.063 6 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 6 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 7 R N 1.436 121.929 120.500 -0.012 0.000 2.531 7 R HA 0.063 4.404 4.340 0.003 0.000 0.273 7 R C 1.169 177.464 176.300 -0.007 0.000 0.974 7 R CA 2.302 58.398 56.100 -0.007 0.000 1.088 7 R CB 0.525 30.822 30.300 -0.005 0.000 0.880 7 R HN 0.775 nan 8.270 nan 0.000 0.426 8 T N 0.061 114.617 114.554 0.003 0.000 3.520 8 T HA 0.090 4.441 4.350 0.003 0.000 0.105 8 T C -0.756 173.954 174.700 0.017 0.000 0.453 8 T CA -0.150 61.950 62.100 -0.000 0.000 0.668 8 T CB -0.412 68.442 68.868 -0.022 0.000 0.609 8 T HN 0.479 nan 8.240 nan 0.000 0.208 9 K N 1.319 121.734 120.400 0.026 0.000 2.419 9 K HA 0.630 4.951 4.320 0.003 0.000 0.246 9 K C -2.673 173.990 176.600 0.106 0.000 1.037 9 K CA -1.963 54.354 56.287 0.050 0.000 0.982 9 K CB 0.358 32.876 32.500 0.030 0.000 1.283 9 K HN 0.242 nan 8.250 nan 0.000 0.500 10 P HA 0.078 nan 4.420 nan 0.000 0.280 10 P C -1.273 176.106 177.300 0.132 0.000 1.300 10 P CA -0.017 63.140 63.100 0.095 0.000 0.785 10 P CB 0.170 31.896 31.700 0.045 0.000 0.874 11 H N 4.020 123.117 119.070 0.044 0.000 3.008 11 H HA 0.282 4.840 4.556 0.003 0.000 0.268 11 H C -0.262 175.045 175.328 -0.035 0.000 1.323 11 H CA -0.295 55.711 56.048 -0.070 0.000 1.401 11 H CB -0.400 29.349 29.762 -0.023 0.000 1.556 11 H HN 0.020 nan 8.280 nan 0.000 0.502 12 V N 3.989 123.802 119.914 -0.167 0.000 3.036 12 V HA 0.214 4.336 4.120 0.003 0.000 0.308 12 V C 0.392 176.318 176.094 -0.280 0.000 1.070 12 V CA -0.931 61.323 62.300 -0.078 0.000 1.056 12 V CB 1.503 33.450 31.823 0.207 0.000 1.084 12 V HN 0.773 nan 8.190 nan 0.000 0.471 13 N N 1.415 119.993 118.700 -0.204 0.000 2.372 13 N HA 0.695 5.436 4.740 0.003 0.000 0.285 13 N C -0.638 174.768 175.510 -0.173 0.000 1.008 13 N CA -0.163 52.763 53.050 -0.206 0.000 0.880 13 N CB 2.395 40.805 38.487 -0.129 0.000 1.239 13 N HN 0.658 nan 8.380 nan 0.000 0.484 14 V N -1.380 118.420 119.914 -0.190 0.000 3.076 14 V HA 1.028 5.149 4.120 0.003 0.000 0.311 14 V C -0.039 175.904 176.094 -0.252 0.000 1.461 14 V CA -0.726 61.456 62.300 -0.197 0.000 1.029 14 V CB 1.544 33.220 31.823 -0.245 0.000 1.061 14 V HN 0.759 nan 8.190 nan 0.000 0.474 15 G N -0.333 108.276 108.800 -0.319 0.000 2.328 15 G HA2 0.616 4.578 3.960 0.003 0.000 0.295 15 G HA3 0.616 4.578 3.960 0.003 0.000 0.295 15 G C -0.813 173.876 174.900 -0.351 0.000 1.413 15 G CA 0.076 44.819 45.100 -0.594 0.000 0.817 15 G HN 1.808 nan 8.290 nan 0.000 0.546 16 T N -1.016 113.339 114.554 -0.332 0.000 2.771 16 T HA 0.692 5.043 4.350 0.003 0.000 0.281 16 T C 0.026 174.708 174.700 -0.031 0.000 0.982 16 T CA -0.495 61.570 62.100 -0.059 0.000 0.978 16 T CB 1.067 69.975 68.868 0.067 0.000 0.930 16 T HN 1.483 nan 8.240 nan 0.000 0.447 17 I N -0.475 120.112 120.570 0.028 0.000 2.548 17 I HA 0.884 5.056 4.170 0.003 0.000 0.287 17 I C -0.334 175.929 176.117 0.244 0.000 1.103 17 I CA -0.810 60.550 61.300 0.101 0.000 1.049 17 I CB 1.617 39.586 38.000 -0.051 0.000 1.232 17 I HN 0.984 nan 8.210 nan 0.000 0.429 18 G N 2.826 111.830 108.800 0.340 0.000 2.506 18 G HA2 0.342 4.304 3.960 0.003 0.000 0.292 18 G HA3 0.342 4.304 3.960 0.003 0.000 0.292 18 G C -1.504 173.398 174.900 0.003 0.000 1.425 18 G CA -0.895 44.316 45.100 0.186 0.000 0.788 18 G HN 0.938 nan 8.290 nan 0.000 0.490 19 H N -0.864 118.083 119.070 -0.205 0.000 2.990 19 H HA 0.206 4.764 4.556 0.003 0.000 0.383 19 H C 0.715 175.868 175.328 -0.291 0.000 1.439 19 H CA 1.065 56.881 56.048 -0.385 0.000 1.442 19 H CB 0.842 30.191 29.762 -0.688 0.000 1.424 19 H HN 0.602 nan 8.280 nan 0.000 0.597 20 V N 2.076 121.469 119.914 -0.869 0.000 2.530 20 V HA 0.145 4.266 4.120 0.003 0.000 0.282 20 V C 0.533 176.407 176.094 -0.367 0.000 1.048 20 V CA 0.864 62.877 62.300 -0.477 0.000 0.997 20 V CB 0.388 32.007 31.823 -0.341 0.000 0.987 20 V HN 1.142 nan 8.190 nan 0.000 0.477 21 D N 2.494 122.841 120.400 -0.089 0.000 2.911 21 D HA -0.219 4.423 4.640 0.003 0.000 0.199 21 D C 0.878 177.297 176.300 0.198 0.000 1.041 21 D CA 1.814 55.844 54.000 0.049 0.000 1.013 21 D CB -1.478 39.344 40.800 0.037 0.000 1.093 21 D HN 0.955 nan 8.370 nan 0.000 0.431 22 H N -1.683 117.416 119.070 0.049 0.000 2.512 22 H HA 0.315 4.872 4.556 0.003 0.000 0.279 22 H C 2.040 177.420 175.328 0.087 0.000 0.999 22 H CA 0.670 56.766 56.048 0.078 0.000 1.283 22 H CB 0.654 30.481 29.762 0.109 0.000 1.421 22 H HN 0.317 nan 8.280 nan 0.000 0.554 23 G N 0.136 109.063 108.800 0.211 0.000 2.977 23 G HA2 -0.195 3.767 3.960 0.003 0.000 0.211 23 G HA3 -0.195 3.767 3.960 0.003 0.000 0.211 23 G C 0.990 175.979 174.900 0.149 0.000 0.994 23 G CA 0.026 45.231 45.100 0.176 0.000 0.795 23 G HN 0.154 nan 8.290 nan 0.000 0.518 24 K N 0.430 120.913 120.400 0.139 0.000 2.066 24 K HA -0.236 4.086 4.320 0.003 0.000 0.221 24 K C 2.392 179.041 176.600 0.082 0.000 1.056 24 K CA 2.454 58.806 56.287 0.110 0.000 0.950 24 K CB -0.659 31.897 32.500 0.093 0.000 0.726 24 K HN 0.336 nan 8.250 nan 0.000 0.456 25 T N 0.374 114.956 114.554 0.047 0.000 2.788 25 T HA -0.123 4.228 4.350 0.003 0.000 0.268 25 T C 2.002 176.693 174.700 -0.014 0.000 1.044 25 T CA 1.781 63.858 62.100 -0.037 0.000 1.139 25 T CB -0.304 68.460 68.868 -0.173 0.000 0.867 25 T HN 0.321 nan 8.240 nan 0.000 0.454 26 T N 2.114 116.746 114.554 0.129 0.000 2.698 26 T HA 0.055 4.406 4.350 0.003 0.000 0.260 26 T C 1.502 176.214 174.700 0.021 0.000 1.044 26 T CA 0.535 62.746 62.100 0.186 0.000 1.149 26 T CB -0.488 68.511 68.868 0.219 0.000 0.864 26 T HN 0.175 nan 8.240 nan 0.000 0.419 27 L N 1.806 123.026 121.223 -0.006 0.000 2.955 27 L HA 0.024 4.366 4.340 0.003 0.000 0.260 27 L C 1.509 178.253 176.870 -0.210 0.000 1.146 27 L CA 0.983 55.742 54.840 -0.134 0.000 0.905 27 L CB -0.751 41.217 42.059 -0.151 0.000 1.136 27 L HN 0.159 nan 8.230 nan 0.000 0.438 28 T N -1.701 112.750 114.554 -0.171 0.000 3.087 28 T HA 0.188 4.539 4.350 0.003 0.000 0.237 28 T C 1.779 176.282 174.700 -0.329 0.000 0.990 28 T CA 0.636 62.592 62.100 -0.240 0.000 1.160 28 T CB 0.201 69.023 68.868 -0.077 0.000 0.923 28 T HN 0.439 nan 8.240 nan 0.000 0.442 29 A N 1.703 124.348 122.820 -0.292 0.000 1.908 29 A HA 0.198 4.519 4.320 0.003 0.000 0.218 29 A C 2.130 179.397 177.584 -0.528 0.000 1.181 29 A CA 1.664 53.414 52.037 -0.479 0.000 0.627 29 A CB -0.971 17.748 19.000 -0.468 0.000 0.818 29 A HN 0.505 nan 8.150 nan 0.000 0.445 30 A N -1.203 121.396 122.820 -0.368 0.000 2.081 30 A HA 0.387 4.709 4.320 0.003 0.000 0.213 30 A C 1.199 178.518 177.584 -0.442 0.000 1.374 30 A CA 0.817 52.664 52.037 -0.316 0.000 1.203 30 A CB -0.638 18.217 19.000 -0.242 0.000 0.786 30 A HN 0.526 nan 8.150 nan 0.000 0.535 31 L N -2.941 117.959 121.223 -0.538 0.000 2.627 31 L HA 0.015 4.356 4.340 0.003 0.000 0.253 31 L C 1.897 178.397 176.870 -0.617 0.000 1.042 31 L CA 0.885 55.237 54.840 -0.813 0.000 1.110 31 L CB -0.134 41.181 42.059 -1.241 0.000 2.151 31 L HN 0.375 nan 8.230 nan 0.000 0.539 32 T N -2.331 111.957 114.554 -0.443 0.000 3.284 32 T HA 0.065 4.417 4.350 0.003 0.000 0.252 32 T C 0.897 175.610 174.700 0.022 0.000 1.144 32 T CA 0.650 62.621 62.100 -0.215 0.000 1.021 32 T CB -0.085 68.649 68.868 -0.224 0.000 0.984 32 T HN 0.146 nan 8.240 nan 0.000 0.545 33 Y N -0.415 119.767 120.300 -0.197 0.000 3.116 33 Y HA 0.356 4.908 4.550 0.003 0.000 0.220 33 Y C 2.286 178.105 175.900 -0.135 0.000 0.965 33 Y CA -1.322 56.691 58.100 -0.145 0.000 1.476 33 Y CB -0.343 38.012 38.460 -0.175 0.000 1.493 33 Y HN 0.005 nan 8.280 nan 0.000 0.423 34 V N 0.901 120.798 119.914 -0.028 0.000 2.317 34 V HA -0.305 3.816 4.120 0.003 0.000 0.251 34 V C 2.085 178.137 176.094 -0.071 0.000 1.065 34 V CA 2.430 64.664 62.300 -0.111 0.000 1.049 34 V CB -1.198 30.400 31.823 -0.375 0.000 0.651 34 V HN 0.407 nan 8.190 nan 0.000 0.450 35 A N -1.593 121.111 122.820 -0.192 0.000 2.390 35 A HA 0.616 4.938 4.320 0.003 0.000 0.232 35 A C 1.952 179.589 177.584 0.089 0.000 1.233 35 A CA 0.783 52.812 52.037 -0.014 0.000 0.907 35 A CB 0.003 18.888 19.000 -0.192 0.000 0.967 35 A HN 0.477 nan 8.150 nan 0.000 0.512 36 A N -0.419 122.438 122.820 0.062 0.000 2.095 36 A HA 0.504 4.825 4.320 0.003 0.000 0.212 36 A C 1.901 179.536 177.584 0.084 0.000 1.162 36 A CA 0.877 52.970 52.037 0.093 0.000 0.753 36 A CB -0.450 18.639 19.000 0.149 0.000 0.840 36 A HN 0.956 nan 8.150 nan 0.000 0.468 37 A N 0.258 123.133 122.820 0.091 0.000 2.253 37 A HA 0.181 4.503 4.320 0.003 0.000 0.203 37 A C 0.792 178.422 177.584 0.077 0.000 1.272 37 A CA 0.995 53.073 52.037 0.069 0.000 0.847 37 A CB -0.490 18.566 19.000 0.093 0.000 0.772 37 A HN 0.613 nan 8.150 nan 0.000 0.494 38 E N -0.676 119.574 120.200 0.085 0.000 2.429 38 E HA 0.123 4.475 4.350 0.003 0.000 0.141 38 E C -0.885 175.749 176.600 0.057 0.000 1.003 38 E CA -1.170 55.273 56.400 0.071 0.000 0.817 38 E CB -0.549 29.211 29.700 0.099 0.000 2.152 38 E HN 0.383 nan 8.360 nan 0.000 0.442 39 N N 3.306 122.037 118.700 0.052 0.000 1.361 39 N HA -0.136 4.606 4.740 0.003 0.000 0.405 39 N C -1.742 173.784 175.510 0.027 0.000 1.165 39 N CA 0.375 53.445 53.050 0.033 0.000 0.746 39 N CB 0.121 38.630 38.487 0.036 0.000 0.945 39 N HN 0.289 nan 8.380 nan 0.000 0.560 40 P HA -0.128 nan 4.420 nan 0.000 0.234 40 P C 0.407 177.711 177.300 0.007 0.000 1.167 40 P CA 0.952 64.059 63.100 0.012 0.000 0.763 40 P CB 0.271 31.974 31.700 0.005 0.000 0.835 41 N N 0.693 119.391 118.700 -0.003 0.000 2.092 41 N HA -0.038 4.704 4.740 0.003 0.000 0.189 41 N C 0.682 176.191 175.510 -0.002 0.000 1.040 41 N CA 0.778 53.814 53.050 -0.023 0.000 0.845 41 N CB -1.018 37.432 38.487 -0.061 0.000 1.017 41 N HN 0.051 nan 8.380 nan 0.000 0.426 42 V N 2.452 122.381 119.914 0.025 0.000 2.442 42 V HA -0.005 4.117 4.120 0.003 0.000 0.272 42 V C 0.900 177.036 176.094 0.070 0.000 0.989 42 V CA 0.332 62.668 62.300 0.060 0.000 1.123 42 V CB -0.642 31.230 31.823 0.082 0.000 1.008 42 V HN 0.200 nan 8.190 nan 0.000 0.469 43 E N 3.401 123.641 120.200 0.067 0.000 3.262 43 E HA 0.403 4.755 4.350 0.003 0.000 0.257 43 E C -0.529 176.164 176.600 0.155 0.000 1.195 43 E CA -0.843 55.609 56.400 0.086 0.000 1.160 43 E CB 1.699 31.431 29.700 0.052 0.000 1.416 43 E HN 0.446 nan 8.360 nan 0.000 0.630 44 V N 3.184 123.191 119.914 0.155 0.000 2.229 44 V HA 0.124 4.246 4.120 0.003 0.000 0.245 44 V C -0.241 175.920 176.094 0.112 0.000 1.243 44 V CA 0.146 62.584 62.300 0.230 0.000 1.176 44 V CB -0.357 31.572 31.823 0.177 0.000 1.323 44 V HN 0.306 nan 8.190 nan 0.000 0.499 45 K N 2.979 123.370 120.400 -0.015 0.000 2.432 45 K HA 0.375 4.696 4.320 0.003 0.000 0.226 45 K C -0.107 176.353 176.600 -0.233 0.000 1.057 45 K CA -0.226 56.001 56.287 -0.099 0.000 1.034 45 K CB 0.722 33.162 32.500 -0.100 0.000 1.561 45 K HN 0.557 nan 8.250 nan 0.000 0.492 46 D N 0.068 120.423 120.400 -0.075 0.000 2.411 46 D HA 0.006 4.647 4.640 0.003 0.000 0.251 46 D C 1.051 177.370 176.300 0.031 0.000 1.201 46 D CA -0.216 53.784 54.000 -0.000 0.000 0.996 46 D CB 0.864 41.782 40.800 0.196 0.000 1.101 46 D HN 0.263 nan 8.370 nan 0.000 0.504 47 Y N 0.871 121.170 120.300 -0.002 0.000 2.194 47 Y HA -0.141 4.411 4.550 0.003 0.000 0.239 47 Y C 2.188 178.092 175.900 0.006 0.000 1.040 47 Y CA 2.351 60.450 58.100 -0.001 0.000 1.036 47 Y CB -0.901 37.575 38.460 0.026 0.000 0.992 47 Y HN 0.513 nan 8.280 nan 0.000 0.486 48 G N -0.174 108.819 108.800 0.322 0.000 2.659 48 G HA2 -0.325 3.636 3.960 0.003 0.000 0.219 48 G HA3 -0.325 3.636 3.960 0.003 0.000 0.219 48 G C 1.183 176.110 174.900 0.045 0.000 1.105 48 G CA 1.238 46.440 45.100 0.170 0.000 0.727 48 G HN 0.500 nan 8.290 nan 0.000 0.583 49 D N 0.446 120.866 120.400 0.034 0.000 2.077 49 D HA -0.077 4.565 4.640 0.003 0.000 0.196 49 D C 2.504 178.794 176.300 -0.016 0.000 0.986 49 D CA 0.536 54.547 54.000 0.018 0.000 0.829 49 D CB -0.154 40.658 40.800 0.021 0.000 0.983 49 D HN 0.263 nan 8.370 nan 0.000 0.453 50 I N 1.252 121.783 120.570 -0.065 0.000 2.058 50 I HA -0.257 3.915 4.170 0.003 0.000 0.235 50 I C 0.924 176.993 176.117 -0.081 0.000 1.053 50 I CA 1.359 62.614 61.300 -0.075 0.000 1.313 50 I CB -0.653 37.263 38.000 -0.139 0.000 1.039 50 I HN -0.072 nan 8.210 nan 0.000 0.396 51 D N 1.333 121.645 120.400 -0.148 0.000 2.621 51 D HA -0.133 4.508 4.640 0.003 0.000 0.261 51 D C 1.800 178.070 176.300 -0.050 0.000 1.324 51 D CA 0.177 54.107 54.000 -0.118 0.000 0.965 51 D CB -0.574 40.126 40.800 -0.166 0.000 1.061 51 D HN 0.367 nan 8.370 nan 0.000 0.471 52 K N 1.100 121.483 120.400 -0.028 0.000 2.107 52 K HA -0.230 4.092 4.320 0.003 0.000 0.211 52 K C 0.831 177.428 176.600 -0.004 0.000 1.049 52 K CA 1.085 57.370 56.287 -0.003 0.000 0.927 52 K CB -0.141 32.366 32.500 0.011 0.000 0.714 52 K HN 0.205 nan 8.250 nan 0.000 0.452 53 A N 2.132 124.942 122.820 -0.016 0.000 2.598 53 A HA 0.007 4.329 4.320 0.003 0.000 0.239 53 A C -1.693 175.881 177.584 -0.016 0.000 1.032 53 A CA -0.669 51.355 52.037 -0.021 0.000 0.760 53 A CB -0.005 18.968 19.000 -0.046 0.000 0.946 53 A HN 0.324 nan 8.150 nan 0.000 0.512 54 P HA -0.197 nan 4.420 nan 0.000 0.214 54 P C 1.519 178.812 177.300 -0.010 0.000 1.163 54 P CA 1.536 64.633 63.100 -0.004 0.000 0.883 54 P CB 0.143 31.842 31.700 -0.001 0.000 0.788 55 E N 0.191 120.379 120.200 -0.020 0.000 2.051 55 E HA -0.241 4.111 4.350 0.003 0.000 0.192 55 E C 1.864 178.440 176.600 -0.039 0.000 0.991 55 E CA 1.226 57.609 56.400 -0.028 0.000 0.799 55 E CB -0.343 29.336 29.700 -0.036 0.000 0.748 55 E HN 0.223 nan 8.360 nan 0.000 0.449 56 E N 0.251 120.416 120.200 -0.059 0.000 2.055 56 E HA -0.245 4.106 4.350 0.003 0.000 0.209 56 E C 2.324 178.907 176.600 -0.029 0.000 1.036 56 E CA 1.605 57.963 56.400 -0.070 0.000 0.849 56 E CB -0.173 29.476 29.700 -0.085 0.000 0.767 56 E HN 0.227 nan 8.360 nan 0.000 0.461 57 R N -0.078 120.418 120.500 -0.008 0.000 2.193 57 R HA -0.075 4.267 4.340 0.003 0.000 0.229 57 R C 2.171 178.485 176.300 0.024 0.000 1.110 57 R CA 0.705 56.824 56.100 0.031 0.000 0.988 57 R CB -0.120 30.205 30.300 0.041 0.000 0.871 57 R HN 0.142 nan 8.270 nan 0.000 0.458 58 A N 1.004 123.827 122.820 0.005 0.000 1.854 58 A HA -0.104 4.218 4.320 0.003 0.000 0.214 58 A C 2.048 179.632 177.584 -0.001 0.000 1.192 58 A CA 0.903 52.941 52.037 0.003 0.000 0.611 58 A CB -0.213 18.786 19.000 -0.003 0.000 0.832 58 A HN 0.154 nan 8.150 nan 0.000 0.442 59 R N -1.767 118.725 120.500 -0.012 0.000 2.115 59 R HA 0.107 4.449 4.340 0.003 0.000 0.226 59 R C 1.278 177.570 176.300 -0.014 0.000 1.100 59 R CA 0.806 56.893 56.100 -0.021 0.000 0.980 59 R CB -0.127 30.148 30.300 -0.042 0.000 0.875 59 R HN 0.772 nan 8.270 nan 0.000 0.445 60 G N 0.760 109.562 108.800 0.003 0.000 2.134 60 G HA2 -0.199 3.762 3.960 0.003 0.000 0.209 60 G HA3 -0.199 3.762 3.960 0.003 0.000 0.209 60 G C -0.152 174.767 174.900 0.031 0.000 0.993 60 G CA 0.198 45.319 45.100 0.035 0.000 0.669 60 G HN 0.314 nan 8.290 nan 0.000 0.519 61 I N -3.193 117.370 120.570 -0.012 0.000 2.894 61 I HA 0.799 4.971 4.170 0.003 0.000 0.302 61 I C -0.054 176.022 176.117 -0.068 0.000 1.188 61 I CA -1.604 59.679 61.300 -0.029 0.000 1.014 61 I CB 1.401 39.369 38.000 -0.054 0.000 1.242 61 I HN -0.069 nan 8.210 nan 0.000 0.430 62 T N 4.899 119.416 114.554 -0.063 0.000 2.761 62 T HA 0.423 4.775 4.350 0.003 0.000 0.296 62 T C 1.147 175.767 174.700 -0.134 0.000 0.934 62 T CA 0.098 62.139 62.100 -0.098 0.000 1.091 62 T CB 0.433 69.259 68.868 -0.070 0.000 0.896 62 T HN 0.747 nan 8.240 nan 0.000 0.515 63 I N 1.862 122.276 120.570 -0.260 0.000 3.443 63 I HA 0.367 4.539 4.170 0.003 0.000 0.277 63 I C 0.496 176.402 176.117 -0.352 0.000 1.169 63 I CA -0.041 60.928 61.300 -0.552 0.000 1.419 63 I CB 0.377 37.835 38.000 -0.904 0.000 1.331 63 I HN 0.294 nan 8.210 nan 0.000 0.458 64 N N 3.189 121.740 118.700 -0.247 0.000 2.514 64 N HA 0.161 4.903 4.740 0.003 0.000 0.277 64 N C -0.579 174.858 175.510 -0.122 0.000 1.126 64 N CA 0.187 53.140 53.050 -0.160 0.000 0.978 64 N CB 1.252 39.662 38.487 -0.128 0.000 1.106 64 N HN 0.324 nan 8.380 nan 0.000 0.461 65 T N 0.195 114.679 114.554 -0.117 0.000 2.940 65 T HA 0.465 4.817 4.350 0.003 0.000 0.309 65 T C 0.108 174.701 174.700 -0.178 0.000 1.056 65 T CA -0.717 61.295 62.100 -0.145 0.000 1.137 65 T CB 0.853 69.616 68.868 -0.175 0.000 0.976 65 T HN 0.497 nan 8.240 nan 0.000 0.547 66 A N 2.753 125.471 122.820 -0.171 0.000 2.455 66 A HA 0.673 4.994 4.320 0.003 0.000 0.300 66 A C -0.591 176.987 177.584 -0.010 0.000 1.040 66 A CA -1.170 50.813 52.037 -0.089 0.000 0.697 66 A CB 1.047 20.035 19.000 -0.020 0.000 1.265 66 A HN 1.107 nan 8.150 nan 0.000 0.407 67 H N -0.265 118.845 119.070 0.067 0.000 2.689 67 H HA 0.692 5.250 4.556 0.002 0.000 0.346 67 H C -1.060 174.350 175.328 0.138 0.000 1.037 67 H CA -1.227 54.883 56.048 0.104 0.000 1.234 67 H CB 1.684 31.506 29.762 0.099 0.000 1.572 67 H HN 0.703 nan 8.280 nan 0.000 0.524 68 V N 0.800 120.890 119.914 0.293 0.000 2.419 68 V HA 0.238 4.360 4.120 0.003 0.000 0.287 68 V C 0.411 176.626 176.094 0.202 0.000 1.017 68 V CA -0.983 61.428 62.300 0.186 0.000 0.844 68 V CB 1.063 32.954 31.823 0.114 0.000 1.011 68 V HN 1.036 nan 8.190 nan 0.000 0.429 69 E N 5.328 125.589 120.200 0.101 0.000 2.683 69 E HA 0.423 4.774 4.350 0.003 0.000 0.266 69 E C -0.314 176.399 176.600 0.189 0.000 1.434 69 E CA 0.237 56.666 56.400 0.048 0.000 1.137 69 E CB 0.491 30.037 29.700 -0.258 0.000 0.992 69 E HN 1.621 nan 8.360 nan 0.000 0.607 70 Y N -3.067 117.306 120.300 0.123 0.000 2.948 70 Y HA 0.167 4.718 4.550 0.003 0.000 0.414 70 Y C -2.345 173.675 175.900 0.199 0.000 1.089 70 Y CA -0.777 57.377 58.100 0.089 0.000 1.528 70 Y CB 0.028 38.490 38.460 0.002 0.000 1.602 70 Y HN 0.811 nan 8.280 nan 0.000 0.560 71 E N 1.321 121.701 120.200 0.300 0.000 2.292 71 E HA 0.553 4.904 4.350 0.003 0.000 0.272 71 E C -0.434 176.270 176.600 0.173 0.000 0.881 71 E CA -0.487 55.973 56.400 0.101 0.000 0.754 71 E CB 2.798 32.503 29.700 0.009 0.000 1.201 71 E HN 0.917 nan 8.360 nan 0.000 0.425 72 T N 1.376 115.974 114.554 0.074 0.000 4.316 72 T HA 0.144 4.496 4.350 0.003 0.000 0.203 72 T C 1.284 176.108 174.700 0.208 0.000 0.852 72 T CA 1.115 63.357 62.100 0.237 0.000 2.337 72 T CB -0.438 68.568 68.868 0.229 0.000 1.461 72 T HN 0.614 nan 8.240 nan 0.000 0.301 73 A N 0.200 123.107 122.820 0.144 0.000 2.007 73 A HA 0.423 4.745 4.320 0.003 0.000 0.200 73 A C 2.194 179.793 177.584 0.025 0.000 2.019 73 A CA 0.723 52.812 52.037 0.085 0.000 1.002 73 A CB -0.785 18.261 19.000 0.076 0.000 1.213 73 A HN 0.604 nan 8.150 nan 0.000 0.635 74 K N 0.045 120.459 120.400 0.023 0.000 1.978 74 K HA -0.106 4.216 4.320 0.003 0.000 0.214 74 K C 0.375 176.948 176.600 -0.045 0.000 1.049 74 K CA 1.161 57.448 56.287 0.000 0.000 0.939 74 K CB -0.137 32.376 32.500 0.021 0.000 0.721 74 K HN 0.390 nan 8.250 nan 0.000 0.441 75 R N 0.156 120.576 120.500 -0.134 0.000 2.604 75 R HA 0.192 4.533 4.340 0.003 0.000 0.287 75 R C -0.401 175.601 176.300 -0.498 0.000 0.970 75 R CA -0.577 55.367 56.100 -0.260 0.000 0.946 75 R CB 1.466 31.616 30.300 -0.249 0.000 1.127 75 R HN 0.368 nan 8.270 nan 0.000 0.473 76 H N 1.671 120.498 119.070 -0.405 0.000 2.481 76 H HA 0.261 4.819 4.556 0.002 0.000 0.339 76 H C -1.047 174.053 175.328 -0.381 0.000 1.131 76 H CA -0.503 55.352 56.048 -0.322 0.000 1.301 76 H CB 0.795 30.539 29.762 -0.031 0.000 1.476 76 H HN 0.374 nan 8.280 nan 0.000 0.529 77 Y N 0.954 121.081 120.300 -0.287 0.000 2.570 77 Y HA 0.225 4.777 4.550 0.002 0.000 0.345 77 Y C -0.067 175.468 175.900 -0.608 0.000 1.014 77 Y CA -1.291 56.463 58.100 -0.577 0.000 1.063 77 Y CB 2.326 40.361 38.460 -0.708 0.000 1.272 77 Y HN 0.495 nan 8.280 nan 0.000 0.477 78 S N 0.908 116.421 115.700 -0.312 0.000 2.130 78 S HA 0.177 4.649 4.470 0.003 0.000 0.165 78 S C -1.332 173.241 174.600 -0.046 0.000 1.677 78 S CA -0.435 57.681 58.200 -0.141 0.000 1.227 78 S CB -0.798 62.231 63.200 -0.285 0.000 1.115 78 S HN 0.718 nan 8.310 nan 0.000 0.452 79 H N 2.542 121.555 119.070 -0.095 0.000 2.604 79 H HA 0.610 5.168 4.556 0.003 0.000 0.306 79 H C -0.575 174.796 175.328 0.071 0.000 1.075 79 H CA -0.442 55.591 56.048 -0.026 0.000 1.357 79 H CB 0.650 30.448 29.762 0.061 0.000 1.426 79 H HN 0.261 nan 8.280 nan 0.000 0.470 80 V N 4.566 124.318 119.914 -0.269 0.000 2.547 80 V HA 0.138 4.260 4.120 0.003 0.000 0.299 80 V C -0.097 175.834 176.094 -0.272 0.000 1.040 80 V CA -0.903 61.317 62.300 -0.133 0.000 0.913 80 V CB 1.629 33.404 31.823 -0.080 0.000 0.992 80 V HN 0.841 nan 8.190 nan 0.000 0.449 81 D N 2.358 122.711 120.400 -0.079 0.000 2.373 81 D HA 0.436 5.078 4.640 0.003 0.000 0.227 81 D C -0.442 175.821 176.300 -0.062 0.000 1.091 81 D CA -0.056 53.918 54.000 -0.043 0.000 0.840 81 D CB 0.800 41.621 40.800 0.034 0.000 1.060 81 D HN 0.668 nan 8.370 nan 0.000 0.502 82 C N 5.879 125.149 119.300 -0.051 0.000 2.405 82 C HA 0.592 5.053 4.460 0.003 0.000 0.365 82 C C -1.878 173.141 174.990 0.049 0.000 1.233 82 C CA -1.356 57.649 59.018 -0.022 0.000 2.230 82 C CB 0.924 28.635 27.740 -0.049 0.000 2.443 82 C HN 0.570 nan 8.230 nan 0.000 0.556 83 P HA 0.280 nan 4.420 nan 0.000 0.279 83 P C 0.152 177.563 177.300 0.186 0.000 1.252 83 P CA 0.149 63.309 63.100 0.102 0.000 0.811 83 P CB 1.035 32.791 31.700 0.093 0.000 1.035 84 G N -0.356 108.512 108.800 0.114 0.000 2.743 84 G HA2 -0.029 3.933 3.960 0.003 0.000 0.206 84 G HA3 -0.029 3.933 3.960 0.003 0.000 0.206 84 G C 0.373 175.261 174.900 -0.020 0.000 1.115 84 G CA 0.348 45.443 45.100 -0.009 0.000 0.782 84 G HN 0.554 nan 8.290 nan 0.000 0.524 85 H N 1.051 120.118 119.070 -0.006 0.000 3.001 85 H HA 0.356 4.913 4.556 0.003 0.000 0.334 85 H C 1.702 177.005 175.328 -0.042 0.000 1.034 85 H CA 0.278 56.318 56.048 -0.015 0.000 1.420 85 H CB 1.412 31.247 29.762 0.120 0.000 1.405 85 H HN 0.095 nan 8.280 nan 0.000 0.593 86 A N 4.004 126.581 122.820 -0.405 0.000 1.892 86 A HA -0.245 4.076 4.320 0.003 0.000 0.218 86 A C 2.094 179.505 177.584 -0.288 0.000 1.188 86 A CA 1.902 53.758 52.037 -0.303 0.000 0.631 86 A CB -0.402 18.392 19.000 -0.344 0.000 0.822 86 A HN 0.875 nan 8.150 nan 0.000 0.447 87 D N -1.623 118.495 120.400 -0.471 0.000 2.280 87 D HA -0.164 4.478 4.640 0.003 0.000 0.206 87 D C 0.443 176.356 176.300 -0.645 0.000 0.988 87 D CA 1.305 54.956 54.000 -0.582 0.000 0.886 87 D CB -0.260 40.019 40.800 -0.868 0.000 0.914 87 D HN 0.760 nan 8.370 nan 0.000 0.473 88 Y N -0.666 119.685 120.300 0.084 0.000 2.706 88 Y HA 0.251 4.803 4.550 0.003 0.000 0.255 88 Y C 1.824 177.764 175.900 0.068 0.000 1.163 88 Y CA -0.632 57.510 58.100 0.071 0.000 1.174 88 Y CB 0.499 39.004 38.460 0.074 0.000 1.200 88 Y HN -0.163 nan 8.280 nan 0.000 0.544 89 I N 0.137 120.794 120.570 0.145 0.000 2.151 89 I HA -0.348 3.823 4.170 0.003 0.000 0.243 89 I C 2.283 178.461 176.117 0.102 0.000 1.080 89 I CA 1.515 62.898 61.300 0.139 0.000 1.339 89 I CB -0.321 37.737 38.000 0.096 0.000 1.039 89 I HN 0.289 nan 8.210 nan 0.000 0.409 90 K N 1.212 121.675 120.400 0.105 0.000 2.030 90 K HA -0.257 4.065 4.320 0.003 0.000 0.222 90 K C 1.689 178.343 176.600 0.090 0.000 1.056 90 K CA 2.120 58.475 56.287 0.112 0.000 0.957 90 K CB -1.121 31.454 32.500 0.125 0.000 0.727 90 K HN 0.547 nan 8.250 nan 0.000 0.452 91 N N 0.242 119.000 118.700 0.096 0.000 2.007 91 N HA -0.209 4.532 4.740 0.003 0.000 0.197 91 N C 1.875 177.394 175.510 0.014 0.000 1.050 91 N CA 1.500 54.579 53.050 0.048 0.000 0.856 91 N CB -0.225 38.289 38.487 0.045 0.000 1.050 91 N HN 0.147 nan 8.380 nan 0.000 0.423 92 M N 1.660 121.278 119.600 0.031 0.000 2.308 92 M HA -0.269 4.212 4.480 0.003 0.000 0.257 92 M C 2.015 178.260 176.300 -0.092 0.000 1.070 92 M CA 1.813 57.091 55.300 -0.037 0.000 1.080 92 M CB -0.850 31.753 32.600 0.005 0.000 1.274 92 M HN 0.223 nan 8.290 nan 0.000 0.434 93 I N -0.194 120.334 120.570 -0.069 0.000 2.074 93 I HA -0.439 3.732 4.170 0.003 0.000 0.238 93 I C 2.254 178.336 176.117 -0.058 0.000 1.037 93 I CA 2.389 63.637 61.300 -0.087 0.000 1.301 93 I CB -1.254 36.694 38.000 -0.087 0.000 1.016 93 I HN 0.410 nan 8.210 nan 0.000 0.400 94 T N 0.744 115.292 114.554 -0.011 0.000 2.527 94 T HA -0.308 4.044 4.350 0.003 0.000 0.258 94 T C 1.794 176.482 174.700 -0.019 0.000 1.175 94 T CA 2.053 64.160 62.100 0.011 0.000 1.168 94 T CB -1.421 67.459 68.868 0.020 0.000 0.860 94 T HN 0.666 nan 8.240 nan 0.000 0.429 95 G N 1.725 110.496 108.800 -0.048 0.000 2.764 95 G HA2 -0.218 3.743 3.960 0.003 0.000 0.219 95 G HA3 -0.218 3.743 3.960 0.003 0.000 0.219 95 G C 1.734 176.598 174.900 -0.060 0.000 1.259 95 G CA 1.649 46.709 45.100 -0.067 0.000 0.793 95 G HN 0.809 nan 8.290 nan 0.000 0.633 96 A N 0.419 123.187 122.820 -0.086 0.000 2.310 96 A HA 0.199 4.521 4.320 0.003 0.000 0.216 96 A C 2.469 180.027 177.584 -0.042 0.000 1.197 96 A CA 2.346 54.335 52.037 -0.080 0.000 0.690 96 A CB -0.502 18.432 19.000 -0.110 0.000 0.779 96 A HN 1.061 nan 8.150 nan 0.000 0.496 97 A N -1.289 121.517 122.820 -0.024 0.000 1.901 97 A HA 0.085 4.407 4.320 0.003 0.000 0.210 97 A C 1.639 179.231 177.584 0.012 0.000 1.208 97 A CA 0.616 52.655 52.037 0.004 0.000 0.644 97 A CB -0.068 18.947 19.000 0.024 0.000 0.863 97 A HN 0.508 nan 8.150 nan 0.000 0.454 98 Q N 0.171 119.979 119.800 0.013 0.000 2.412 98 Q HA 0.358 4.699 4.340 0.003 0.000 0.298 98 Q C -0.190 175.818 176.000 0.013 0.000 0.938 98 Q CA -0.146 55.671 55.803 0.024 0.000 0.968 98 Q CB -0.332 28.433 28.738 0.043 0.000 1.187 98 Q HN 0.847 nan 8.270 nan 0.000 0.421 99 M N -1.738 117.857 119.600 -0.008 0.000 3.079 99 M HA 0.529 5.011 4.480 0.003 0.000 0.277 99 M C -2.000 174.286 176.300 -0.023 0.000 1.317 99 M CA -0.982 54.299 55.300 -0.032 0.000 0.793 99 M CB 2.386 34.949 32.600 -0.061 0.000 1.690 99 M HN -0.076 nan 8.290 nan 0.000 0.451 100 D N -0.259 120.121 120.400 -0.034 0.000 2.369 100 D HA 0.487 5.129 4.640 0.003 0.000 0.212 100 D C -0.540 175.764 176.300 0.007 0.000 1.326 100 D CA 0.106 54.107 54.000 0.002 0.000 0.933 100 D CB 1.106 41.919 40.800 0.022 0.000 1.516 100 D HN 1.396 nan 8.370 nan 0.000 0.557 101 G N 0.349 109.166 108.800 0.029 0.000 2.895 101 G HA2 0.493 4.455 3.960 0.003 0.000 0.686 101 G HA3 0.493 4.455 3.960 0.003 0.000 0.686 101 G C -0.932 173.944 174.900 -0.040 0.000 1.108 101 G CA -0.264 44.864 45.100 0.047 0.000 0.761 101 G HN 1.272 nan 8.290 nan 0.000 0.611 102 A N 1.301 124.089 122.820 -0.054 0.000 2.609 102 A HA 0.870 5.192 4.320 0.003 0.000 0.291 102 A C -0.404 177.132 177.584 -0.080 0.000 1.096 102 A CA -0.572 51.413 52.037 -0.087 0.000 0.684 102 A CB 1.146 20.087 19.000 -0.098 0.000 1.282 102 A HN 1.599 nan 8.150 nan 0.000 0.412 103 I N 1.237 121.775 120.570 -0.053 0.000 2.297 103 I HA 0.251 4.422 4.170 0.003 0.000 0.291 103 I C -0.233 175.893 176.117 0.015 0.000 1.033 103 I CA -0.458 60.835 61.300 -0.012 0.000 1.253 103 I CB 1.192 39.211 38.000 0.033 0.000 1.396 103 I HN 0.497 nan 8.210 nan 0.000 0.476 104 L N 9.229 130.457 121.223 0.009 0.000 2.462 104 L HA 0.212 4.553 4.340 0.003 0.000 0.283 104 L C 0.025 176.959 176.870 0.107 0.000 1.166 104 L CA 0.122 54.985 54.840 0.038 0.000 0.964 104 L CB 0.069 42.125 42.059 -0.004 0.000 1.294 104 L HN 0.334 nan 8.230 nan 0.000 0.449 105 V N 5.670 125.669 119.914 0.141 0.000 2.540 105 V HA 0.195 4.316 4.120 0.003 0.000 0.297 105 V C 0.229 176.440 176.094 0.195 0.000 1.024 105 V CA -0.059 62.361 62.300 0.200 0.000 1.105 105 V CB 0.792 32.733 31.823 0.195 0.000 0.938 105 V HN 0.481 nan 8.190 nan 0.000 0.482 106 V N 3.665 123.677 119.914 0.163 0.000 2.711 106 V HA 0.312 4.433 4.120 0.003 0.000 0.304 106 V C 0.016 176.082 176.094 -0.046 0.000 1.097 106 V CA -0.547 61.830 62.300 0.128 0.000 0.906 106 V CB 2.029 33.888 31.823 0.060 0.000 1.015 106 V HN 0.865 nan 8.190 nan 0.000 0.427 107 S N 3.096 118.608 115.700 -0.314 0.000 2.537 107 S HA 0.382 4.853 4.470 0.003 0.000 0.286 107 S C 1.173 175.588 174.600 -0.308 0.000 1.299 107 S CA 0.296 58.171 58.200 -0.542 0.000 1.067 107 S CB 1.130 63.571 63.200 -1.265 0.000 0.864 107 S HN 1.247 nan 8.310 nan 0.000 0.494 108 A N 3.844 126.531 122.820 -0.223 0.000 2.307 108 A HA 0.551 4.872 4.320 0.003 0.000 0.218 108 A C 1.591 179.097 177.584 -0.129 0.000 1.228 108 A CA 0.507 52.449 52.037 -0.159 0.000 0.857 108 A CB -0.339 18.568 19.000 -0.155 0.000 0.897 108 A HN 1.121 nan 8.150 nan 0.000 0.495 109 A N -1.065 121.662 122.820 -0.154 0.000 2.419 109 A HA 0.370 4.692 4.320 0.003 0.000 0.233 109 A C 0.513 178.044 177.584 -0.090 0.000 1.217 109 A CA 0.541 52.516 52.037 -0.104 0.000 0.944 109 A CB 0.373 19.318 19.000 -0.091 0.000 1.025 109 A HN 0.224 nan 8.150 nan 0.000 0.524 110 D N -0.801 119.517 120.400 -0.137 0.000 2.540 110 D HA 0.396 5.037 4.640 0.003 0.000 0.229 110 D C 1.107 177.392 176.300 -0.025 0.000 1.250 110 D CA 0.896 54.862 54.000 -0.056 0.000 0.817 110 D CB 0.701 41.510 40.800 0.015 0.000 1.060 110 D HN 0.503 nan 8.370 nan 0.000 0.508 111 G N 1.570 110.337 108.800 -0.056 0.000 2.622 111 G HA2 -0.264 3.698 3.960 0.003 0.000 0.272 111 G HA3 -0.264 3.698 3.960 0.003 0.000 0.272 111 G C -2.360 172.548 174.900 0.014 0.000 1.308 111 G CA -0.868 44.218 45.100 -0.024 0.000 0.919 111 G HN 0.139 nan 8.290 nan 0.000 0.565 112 P HA 0.578 nan 4.420 nan 0.000 0.276 112 P C 0.166 177.427 177.300 -0.064 0.000 1.252 112 P CA -0.132 62.968 63.100 -0.002 0.000 0.802 112 P CB 0.693 32.389 31.700 -0.006 0.000 1.035 113 M N -0.045 119.444 119.600 -0.185 0.000 2.755 113 M HA 0.278 4.760 4.480 0.003 0.000 0.273 113 M C -2.058 174.017 176.300 -0.376 0.000 1.278 113 M CA -2.333 52.724 55.300 -0.406 0.000 0.819 113 M CB 0.625 32.620 32.600 -1.008 0.000 1.694 113 M HN 0.013 nan 8.290 nan 0.000 0.460 114 P HA -0.230 nan 4.420 nan 0.000 0.218 114 P C 1.112 178.331 177.300 -0.135 0.000 1.165 114 P CA 2.019 65.022 63.100 -0.162 0.000 0.922 114 P CB 0.181 31.831 31.700 -0.084 0.000 0.794 115 Q N -1.486 118.253 119.800 -0.102 0.000 2.119 115 Q HA -0.081 4.261 4.340 0.003 0.000 0.201 115 Q C 2.171 178.061 176.000 -0.184 0.000 0.972 115 Q CA 1.553 57.258 55.803 -0.162 0.000 0.847 115 Q CB -1.784 26.838 28.738 -0.193 0.000 0.903 115 Q HN 0.239 nan 8.270 nan 0.000 0.433 116 T N 0.746 115.204 114.554 -0.161 0.000 2.505 116 T HA -0.281 4.071 4.350 0.003 0.000 0.259 116 T C 1.734 176.369 174.700 -0.109 0.000 1.158 116 T CA 1.919 63.966 62.100 -0.090 0.000 1.190 116 T CB -0.246 68.571 68.868 -0.085 0.000 0.864 116 T HN 0.272 nan 8.240 nan 0.000 0.413 117 R N 0.475 120.887 120.500 -0.148 0.000 2.171 117 R HA -0.191 4.151 4.340 0.003 0.000 0.226 117 R C 2.544 178.690 176.300 -0.256 0.000 1.113 117 R CA 2.170 58.118 56.100 -0.254 0.000 0.887 117 R CB -0.610 29.628 30.300 -0.103 0.000 0.830 117 R HN 0.592 nan 8.270 nan 0.000 0.432 118 E N -0.235 119.899 120.200 -0.110 0.000 2.217 118 E HA -0.340 4.012 4.350 0.003 0.000 0.219 118 E C 1.847 178.476 176.600 0.049 0.000 1.070 118 E CA 2.142 58.527 56.400 -0.024 0.000 0.889 118 E CB -0.212 29.487 29.700 -0.002 0.000 0.768 118 E HN 0.530 nan 8.360 nan 0.000 0.465 119 H N -0.474 118.544 119.070 -0.086 0.000 2.299 119 H HA -0.075 4.483 4.556 0.003 0.000 0.302 119 H C 2.443 177.729 175.328 -0.069 0.000 1.078 119 H CA 1.186 57.199 56.048 -0.058 0.000 1.323 119 H CB -0.019 29.724 29.762 -0.032 0.000 1.381 119 H HN 0.212 nan 8.280 nan 0.000 0.498 120 I N 0.566 121.142 120.570 0.010 0.000 2.068 120 I HA -0.339 3.833 4.170 0.003 0.000 0.238 120 I C 2.649 178.750 176.117 -0.026 0.000 1.046 120 I CA 1.104 62.396 61.300 -0.013 0.000 1.306 120 I CB -0.318 37.591 38.000 -0.152 0.000 1.023 120 I HN 0.207 nan 8.210 nan 0.000 0.399 121 L N 0.715 121.763 121.223 -0.291 0.000 2.034 121 L HA -0.265 4.076 4.340 0.003 0.000 0.217 121 L C 2.320 179.227 176.870 0.062 0.000 1.077 121 L CA 1.858 56.669 54.840 -0.048 0.000 0.769 121 L CB -0.685 41.394 42.059 0.032 0.000 0.890 121 L HN 0.190 nan 8.230 nan 0.000 0.435 122 L N -0.986 120.253 121.223 0.028 0.000 2.012 122 L HA -0.244 4.098 4.340 0.003 0.000 0.210 122 L C 2.633 179.515 176.870 0.020 0.000 1.073 122 L CA 1.570 56.417 54.840 0.012 0.000 0.748 122 L CB -0.658 41.389 42.059 -0.021 0.000 0.891 122 L HN 0.474 nan 8.230 nan 0.000 0.431 123 A N -0.238 122.609 122.820 0.045 0.000 1.859 123 A HA -0.293 4.029 4.320 0.003 0.000 0.218 123 A C 2.283 179.957 177.584 0.150 0.000 1.209 123 A CA 1.970 54.072 52.037 0.109 0.000 0.639 123 A CB -0.699 18.416 19.000 0.191 0.000 0.835 123 A HN 0.336 nan 8.150 nan 0.000 0.450 124 R N -0.349 120.246 120.500 0.157 0.000 2.112 124 R HA -0.206 4.136 4.340 0.003 0.000 0.242 124 R C 2.399 178.698 176.300 -0.001 0.000 1.137 124 R CA 2.074 58.154 56.100 -0.034 0.000 0.944 124 R CB -1.084 29.173 30.300 -0.072 0.000 0.857 124 R HN 0.818 nan 8.270 nan 0.000 0.435 125 Q N 0.040 119.863 119.800 0.038 0.000 2.002 125 Q HA -0.116 4.225 4.340 0.003 0.000 0.204 125 Q C 1.903 177.917 176.000 0.023 0.000 0.988 125 Q CA 1.923 57.747 55.803 0.035 0.000 0.843 125 Q CB -0.302 28.458 28.738 0.036 0.000 0.908 125 Q HN 0.363 nan 8.270 nan 0.000 0.420 126 V N -1.903 118.019 119.914 0.012 0.000 3.488 126 V HA 0.130 4.252 4.120 0.003 0.000 0.273 126 V C 1.242 177.351 176.094 0.025 0.000 1.209 126 V CA 1.084 63.389 62.300 0.008 0.000 1.179 126 V CB -1.233 30.581 31.823 -0.014 0.000 0.842 126 V HN 0.582 nan 8.190 nan 0.000 0.515 127 G N -0.617 108.202 108.800 0.031 0.000 2.220 127 G HA2 -0.299 3.663 3.960 0.003 0.000 0.269 127 G HA3 -0.299 3.663 3.960 0.003 0.000 0.269 127 G C 0.343 175.282 174.900 0.066 0.000 0.977 127 G CA 0.279 45.398 45.100 0.031 0.000 0.634 127 G HN 1.010 nan 8.290 nan 0.000 0.539 128 V N 2.914 122.881 119.914 0.089 0.000 2.901 128 V HA -0.100 4.021 4.120 0.003 0.000 0.290 128 V C 0.875 177.034 176.094 0.109 0.000 1.326 128 V CA 0.731 63.087 62.300 0.094 0.000 1.395 128 V CB 0.805 32.680 31.823 0.087 0.000 0.849 128 V HN 0.453 nan 8.190 nan 0.000 0.504 129 P HA -0.131 nan 4.420 nan 0.000 0.208 129 P C -0.161 177.011 177.300 -0.212 0.000 1.189 129 P CA 1.592 64.674 63.100 -0.030 0.000 0.931 129 P CB 0.198 31.989 31.700 0.153 0.000 0.783 130 Y N -2.095 118.238 120.300 0.056 0.000 2.576 130 Y HA 0.542 5.094 4.550 0.003 0.000 0.346 130 Y C 0.437 176.275 175.900 -0.104 0.000 1.018 130 Y CA -1.121 57.016 58.100 0.062 0.000 1.050 130 Y CB 1.572 40.201 38.460 0.282 0.000 1.280 130 Y HN -0.167 nan 8.280 nan 0.000 0.474 131 I N 2.389 122.907 120.570 -0.086 0.000 2.769 131 I HA 0.576 4.747 4.170 0.003 0.000 0.298 131 I C -1.155 174.704 176.117 -0.430 0.000 1.128 131 I CA -1.108 60.027 61.300 -0.276 0.000 1.031 131 I CB 1.984 39.722 38.000 -0.436 0.000 1.235 131 I HN 0.420 nan 8.210 nan 0.000 0.423 132 V N 2.958 122.690 119.914 -0.305 0.000 2.569 132 V HA 0.631 4.753 4.120 0.003 0.000 0.301 132 V C -0.304 175.722 176.094 -0.114 0.000 1.044 132 V CA -0.720 61.400 62.300 -0.299 0.000 0.874 132 V CB 1.188 32.858 31.823 -0.255 0.000 1.002 132 V HN 0.378 nan 8.190 nan 0.000 0.424 133 V N 4.145 124.008 119.914 -0.085 0.000 3.185 133 V HA 0.377 4.499 4.120 0.003 0.000 0.305 133 V C -0.049 176.110 176.094 0.109 0.000 1.090 133 V CA 0.183 62.485 62.300 0.003 0.000 1.107 133 V CB 1.345 33.156 31.823 -0.020 0.000 1.061 133 V HN 0.967 nan 8.190 nan 0.000 0.480 134 F N 3.616 123.554 119.950 -0.021 0.000 2.766 134 F HA 0.415 4.944 4.527 0.003 0.000 0.355 134 F C 0.096 175.897 175.800 0.002 0.000 1.434 134 F CA -0.815 57.182 58.000 -0.004 0.000 1.139 134 F CB 0.643 39.643 39.000 0.001 0.000 1.816 134 F HN 0.470 nan 8.300 nan 0.000 0.600 135 M N 3.946 123.340 119.600 -0.343 0.000 3.026 135 M HA -0.080 4.402 4.480 0.003 0.000 0.349 135 M C -0.244 175.713 176.300 -0.572 0.000 1.803 135 M CA 0.704 55.807 55.300 -0.330 0.000 1.404 135 M CB -0.531 31.945 32.600 -0.208 0.000 1.993 135 M HN 0.696 nan 8.290 nan 0.000 0.469 136 N N 3.465 121.866 118.700 -0.497 0.000 2.447 136 N HA 0.283 5.024 4.740 0.003 0.000 0.271 136 N C -0.361 175.019 175.510 -0.217 0.000 1.226 136 N CA -0.128 52.670 53.050 -0.420 0.000 0.980 136 N CB 0.781 39.222 38.487 -0.077 0.000 1.206 136 N HN 0.612 nan 8.380 nan 0.000 0.558 137 K N -1.074 119.238 120.400 -0.146 0.000 3.341 137 K HA -0.205 4.117 4.320 0.003 0.000 0.305 137 K C 1.121 177.635 176.600 -0.145 0.000 1.270 137 K CA 0.685 56.893 56.287 -0.132 0.000 0.897 137 K CB -2.158 30.272 32.500 -0.116 0.000 1.264 137 K HN 0.449 nan 8.250 nan 0.000 0.468 138 V N -0.283 119.537 119.914 -0.156 0.000 2.250 138 V HA -0.419 3.702 4.120 0.003 0.000 0.253 138 V C 2.254 178.309 176.094 -0.065 0.000 1.065 138 V CA 2.374 64.619 62.300 -0.092 0.000 1.039 138 V CB -0.699 31.112 31.823 -0.019 0.000 0.647 138 V HN 0.467 nan 8.190 nan 0.000 0.446 139 D N 0.060 120.380 120.400 -0.133 0.000 2.191 139 D HA -0.292 4.350 4.640 0.003 0.000 0.195 139 D C 2.046 178.310 176.300 -0.061 0.000 1.003 139 D CA 2.174 56.107 54.000 -0.111 0.000 0.867 139 D CB -0.478 40.158 40.800 -0.273 0.000 0.926 139 D HN 0.437 nan 8.370 nan 0.000 0.450 140 M N 0.592 120.146 119.600 -0.077 0.000 2.229 140 M HA 0.028 4.509 4.480 0.003 0.000 0.264 140 M C 0.859 177.139 176.300 -0.033 0.000 1.063 140 M CA 0.354 55.623 55.300 -0.053 0.000 1.114 140 M CB -0.372 32.192 32.600 -0.061 0.000 1.387 140 M HN -0.152 nan 8.290 nan 0.000 0.420 141 V N 2.313 122.206 119.914 -0.034 0.000 2.481 141 V HA 0.112 4.234 4.120 0.003 0.000 0.286 141 V C 0.658 176.754 176.094 0.004 0.000 1.042 141 V CA -0.344 61.944 62.300 -0.020 0.000 0.928 141 V CB 1.586 33.390 31.823 -0.032 0.000 0.986 141 V HN 0.364 nan 8.190 nan 0.000 0.462 142 D N 2.027 122.431 120.400 0.007 0.000 3.165 142 D HA 0.020 4.661 4.640 0.003 0.000 0.264 142 D C 0.652 176.961 176.300 0.014 0.000 1.363 142 D CA -0.163 53.849 54.000 0.020 0.000 1.166 142 D CB -0.556 40.256 40.800 0.020 0.000 1.291 142 D HN 0.551 nan 8.370 nan 0.000 0.390 143 D N 2.880 123.285 120.400 0.007 0.000 2.661 143 D HA -0.029 4.612 4.640 0.003 0.000 0.244 143 D C -1.611 174.691 176.300 0.004 0.000 1.196 143 D CA -0.761 53.242 54.000 0.005 0.000 0.881 143 D CB 1.398 42.199 40.800 0.002 0.000 1.141 143 D HN -0.109 nan 8.370 nan 0.000 0.530 144 P HA -0.139 nan 4.420 nan 0.000 0.215 144 P C 0.848 178.149 177.300 0.002 0.000 1.153 144 P CA 0.886 63.989 63.100 0.005 0.000 0.853 144 P CB 0.114 31.818 31.700 0.007 0.000 0.788 145 E N -1.274 118.927 120.200 0.002 0.000 2.455 145 E HA -0.172 4.179 4.350 0.003 0.000 0.202 145 E C 1.427 178.026 176.600 -0.001 0.000 1.045 145 E CA 0.390 56.790 56.400 0.001 0.000 0.872 145 E CB -0.311 29.390 29.700 0.002 0.000 0.792 145 E HN 0.147 nan 8.360 nan 0.000 0.542 146 L N -0.975 120.246 121.223 -0.004 0.000 2.500 146 L HA 0.111 4.452 4.340 0.003 0.000 0.219 146 L C 1.607 178.468 176.870 -0.014 0.000 1.057 146 L CA 0.880 55.715 54.840 -0.009 0.000 0.854 146 L CB 0.143 42.196 42.059 -0.010 0.000 1.078 146 L HN 0.025 nan 8.230 nan 0.000 0.480 147 L N -0.214 121.002 121.223 -0.012 0.000 2.156 147 L HA -0.073 4.269 4.340 0.003 0.000 0.208 147 L C 2.002 178.862 176.870 -0.016 0.000 1.095 147 L CA 0.990 55.818 54.840 -0.019 0.000 0.770 147 L CB -0.450 41.601 42.059 -0.012 0.000 0.914 147 L HN 0.289 nan 8.230 nan 0.000 0.439 148 D N -0.133 120.263 120.400 -0.007 0.000 2.085 148 D HA -0.162 4.480 4.640 0.003 0.000 0.199 148 D C 2.044 178.342 176.300 -0.003 0.000 0.981 148 D CA 1.007 55.005 54.000 -0.003 0.000 0.834 148 D CB -0.275 40.526 40.800 0.002 0.000 0.992 148 D HN 0.123 nan 8.370 nan 0.000 0.457 149 L N 1.085 122.306 121.223 -0.003 0.000 2.211 149 L HA -0.162 4.180 4.340 0.003 0.000 0.216 149 L C 1.393 178.260 176.870 -0.005 0.000 1.092 149 L CA 1.472 56.311 54.840 -0.002 0.000 0.767 149 L CB -0.220 41.837 42.059 -0.003 0.000 0.894 149 L HN -0.126 nan 8.230 nan 0.000 0.437 150 V N -0.265 119.641 119.914 -0.013 0.000 3.249 150 V HA 0.114 4.235 4.120 0.003 0.000 0.338 150 V C 1.655 177.737 176.094 -0.019 0.000 1.363 150 V CA 0.679 62.967 62.300 -0.019 0.000 1.205 150 V CB -0.411 31.392 31.823 -0.034 0.000 1.164 150 V HN 0.605 nan 8.190 nan 0.000 0.458 151 E N -0.063 120.131 120.200 -0.010 0.000 2.441 151 E HA 0.104 4.456 4.350 0.003 0.000 0.212 151 E C 1.852 178.456 176.600 0.008 0.000 0.840 151 E CA 0.017 56.414 56.400 -0.006 0.000 1.143 151 E CB 0.217 29.913 29.700 -0.007 0.000 1.153 151 E HN 0.511 nan 8.360 nan 0.000 0.539 152 M N 0.770 120.375 119.600 0.010 0.000 2.630 152 M HA 0.005 4.487 4.480 0.003 0.000 0.254 152 M C 1.125 177.438 176.300 0.022 0.000 1.092 152 M CA 1.108 56.418 55.300 0.017 0.000 1.087 152 M CB 0.128 32.736 32.600 0.014 0.000 1.453 152 M HN 0.097 nan 8.290 nan 0.000 0.509 153 E N -0.477 119.734 120.200 0.019 0.000 2.340 153 E HA 0.011 4.362 4.350 0.003 0.000 0.198 153 E C 1.900 178.521 176.600 0.036 0.000 0.961 153 E CA 0.359 56.775 56.400 0.026 0.000 0.905 153 E CB 0.468 30.178 29.700 0.016 0.000 0.884 153 E HN 0.277 nan 8.360 nan 0.000 0.491 154 V N 1.352 121.283 119.914 0.028 0.000 2.788 154 V HA -0.073 4.048 4.120 0.003 0.000 0.251 154 V C 2.100 178.224 176.094 0.050 0.000 1.068 154 V CA 1.107 63.427 62.300 0.033 0.000 1.090 154 V CB -0.341 31.490 31.823 0.013 0.000 0.710 154 V HN 0.147 nan 8.190 nan 0.000 0.467 155 R N 0.180 120.708 120.500 0.047 0.000 2.062 155 R HA -0.114 4.227 4.340 0.003 0.000 0.229 155 R C 2.105 178.452 176.300 0.079 0.000 1.128 155 R CA 1.639 57.775 56.100 0.061 0.000 0.960 155 R CB -0.496 29.834 30.300 0.050 0.000 0.855 155 R HN 0.412 nan 8.270 nan 0.000 0.432 156 D N 0.939 121.379 120.400 0.066 0.000 2.126 156 D HA -0.201 4.441 4.640 0.003 0.000 0.190 156 D C 1.822 178.183 176.300 0.101 0.000 1.001 156 D CA 1.238 55.279 54.000 0.069 0.000 0.841 156 D CB -0.062 40.770 40.800 0.053 0.000 0.949 156 D HN -0.010 nan 8.370 nan 0.000 0.446 157 L N -0.128 121.166 121.223 0.117 0.000 1.988 157 L HA -0.061 4.281 4.340 0.003 0.000 0.207 157 L C 2.358 179.386 176.870 0.263 0.000 1.071 157 L CA 1.023 55.975 54.840 0.186 0.000 0.744 157 L CB -0.322 41.819 42.059 0.136 0.000 0.893 157 L HN 0.128 nan 8.230 nan 0.000 0.433 158 L N -0.003 121.346 121.223 0.210 0.000 2.351 158 L HA -0.255 4.087 4.340 0.003 0.000 0.220 158 L C 2.048 179.116 176.870 0.331 0.000 1.127 158 L CA 0.530 55.546 54.840 0.293 0.000 0.786 158 L CB -0.732 41.428 42.059 0.168 0.000 0.914 158 L HN 0.464 nan 8.230 nan 0.000 0.443 159 N N -0.026 118.805 118.700 0.218 0.000 2.143 159 N HA -0.145 4.596 4.740 0.003 0.000 0.190 159 N C 1.620 177.204 175.510 0.122 0.000 1.058 159 N CA 0.946 54.089 53.050 0.155 0.000 0.860 159 N CB -0.576 37.970 38.487 0.098 0.000 1.044 159 N HN 0.293 nan 8.380 nan 0.000 0.445 160 Q N -0.120 119.733 119.800 0.088 0.000 2.250 160 Q HA -0.227 4.115 4.340 0.003 0.000 0.218 160 Q C 0.112 175.988 176.000 -0.205 0.000 1.021 160 Q CA 1.750 57.526 55.803 -0.046 0.000 0.933 160 Q CB -0.468 28.265 28.738 -0.008 0.000 0.993 160 Q HN 0.524 nan 8.270 nan 0.000 0.415 161 Y N 1.010 121.308 120.300 -0.003 0.000 2.907 161 Y HA 0.193 4.744 4.550 0.003 0.000 0.332 161 Y C -0.429 175.301 175.900 -0.284 0.000 1.211 161 Y CA -0.707 57.328 58.100 -0.107 0.000 1.387 161 Y CB 0.036 38.482 38.460 -0.023 0.000 1.396 161 Y HN 0.006 nan 8.280 nan 0.000 0.519 162 E N 2.009 122.105 120.200 -0.173 0.000 0.804 162 E HA -0.234 4.118 4.350 0.003 0.000 0.289 162 E C -1.191 175.263 176.600 -0.243 0.000 0.679 162 E CA 0.742 57.026 56.400 -0.194 0.000 1.015 162 E CB -0.498 29.052 29.700 -0.249 0.000 0.772 162 E HN 0.287 nan 8.360 nan 0.000 0.308 163 F N 1.142 121.129 119.950 0.061 0.000 2.668 163 F HA 0.217 4.746 4.527 0.003 0.000 0.309 163 F C -1.730 174.118 175.800 0.079 0.000 1.117 163 F CA -2.205 55.833 58.000 0.064 0.000 0.951 163 F CB 1.090 40.136 39.000 0.078 0.000 1.323 163 F HN -0.032 nan 8.300 nan 0.000 0.451 164 P HA -0.155 nan 4.420 nan 0.000 0.221 164 P C 1.247 178.663 177.300 0.192 0.000 1.140 164 P CA 2.107 65.357 63.100 0.250 0.000 0.797 164 P CB -0.092 31.820 31.700 0.353 0.000 0.756 165 G N 1.636 110.548 108.800 0.187 0.000 2.985 165 G HA2 -0.381 3.581 3.960 0.003 0.000 0.362 165 G HA3 -0.381 3.581 3.960 0.003 0.000 0.362 165 G C 0.918 175.878 174.900 0.101 0.000 1.381 165 G CA 1.402 46.585 45.100 0.139 0.000 1.360 165 G HN 0.301 nan 8.290 nan 0.000 0.810 166 D N 1.245 121.703 120.400 0.097 0.000 2.340 166 D HA 0.100 4.742 4.640 0.003 0.000 0.220 166 D C 2.116 178.474 176.300 0.097 0.000 1.039 166 D CA 0.756 54.804 54.000 0.081 0.000 0.866 166 D CB 0.172 41.013 40.800 0.067 0.000 0.913 166 D HN 0.704 nan 8.370 nan 0.000 0.523 167 E N 0.484 120.764 120.200 0.134 0.000 2.318 167 E HA 0.000 4.352 4.350 0.003 0.000 0.193 167 E C 0.950 177.701 176.600 0.252 0.000 0.998 167 E CA -0.008 56.500 56.400 0.181 0.000 0.859 167 E CB 0.748 30.573 29.700 0.208 0.000 0.812 167 E HN 0.109 nan 8.360 nan 0.000 0.492 168 V N 0.490 120.507 119.914 0.171 0.000 2.881 168 V HA 0.213 4.335 4.120 0.003 0.000 0.303 168 V C -2.480 173.600 176.094 -0.023 0.000 1.070 168 V CA -2.131 60.171 62.300 0.003 0.000 1.074 168 V CB 0.261 31.982 31.823 -0.171 0.000 1.012 168 V HN -0.118 nan 8.190 nan 0.000 0.482 169 P HA 0.308 nan 4.420 nan 0.000 0.276 169 P C -0.394 176.889 177.300 -0.028 0.000 1.253 169 P CA -0.069 63.012 63.100 -0.032 0.000 0.766 169 P CB 0.835 32.513 31.700 -0.036 0.000 0.845 170 V N 5.339 125.258 119.914 0.007 0.000 2.370 170 V HA 0.101 4.222 4.120 0.003 0.000 0.279 170 V C 0.516 176.619 176.094 0.015 0.000 1.280 170 V CA -0.432 61.868 62.300 -0.000 0.000 1.392 170 V CB -0.677 31.142 31.823 -0.006 0.000 1.464 170 V HN 0.424 nan 8.190 nan 0.000 0.525 171 I N 2.360 122.970 120.570 0.067 0.000 2.906 171 I HA 0.021 4.193 4.170 0.003 0.000 0.312 171 I C 1.315 177.441 176.117 0.015 0.000 1.169 171 I CA 0.458 61.836 61.300 0.130 0.000 2.267 171 I CB -1.175 37.001 38.000 0.293 0.000 1.624 171 I HN 0.397 nan 8.210 nan 0.000 1.067 172 R N 3.189 123.646 120.500 -0.072 0.000 2.523 172 R HA 0.364 4.706 4.340 0.003 0.000 0.281 172 R C 0.783 176.971 176.300 -0.188 0.000 0.969 172 R CA 0.455 56.440 56.100 -0.192 0.000 1.093 172 R CB 0.039 30.294 30.300 -0.075 0.000 0.917 172 R HN 0.727 nan 8.270 nan 0.000 0.408 173 G N -0.088 108.422 108.800 -0.483 0.000 2.554 173 G HA2 0.349 4.310 3.960 0.003 0.000 0.306 173 G HA3 0.349 4.310 3.960 0.003 0.000 0.306 173 G C -1.607 173.231 174.900 -0.105 0.000 1.320 173 G CA -0.512 44.525 45.100 -0.104 0.000 0.800 173 G HN 0.414 nan 8.290 nan 0.000 0.481 174 S N -1.037 114.793 115.700 0.216 0.000 2.779 174 S HA 0.574 5.046 4.470 0.003 0.000 0.293 174 S C 1.010 175.671 174.600 0.103 0.000 1.150 174 S CA 0.682 58.869 58.200 -0.021 0.000 1.057 174 S CB 1.067 63.954 63.200 -0.521 0.000 1.021 174 S HN 1.763 nan 8.310 nan 0.000 0.485 175 A N 4.508 127.441 122.820 0.189 0.000 2.015 175 A HA 0.069 4.391 4.320 0.003 0.000 0.219 175 A C 1.734 179.313 177.584 -0.009 0.000 1.163 175 A CA 1.149 53.241 52.037 0.091 0.000 0.646 175 A CB -0.426 18.647 19.000 0.121 0.000 0.806 175 A HN 0.770 nan 8.150 nan 0.000 0.448 176 L N -0.489 120.700 121.223 -0.056 0.000 2.071 176 L HA 0.103 4.445 4.340 0.003 0.000 0.201 176 L C 2.301 179.103 176.870 -0.114 0.000 1.076 176 L CA 1.353 56.146 54.840 -0.078 0.000 0.755 176 L CB -0.595 41.407 42.059 -0.095 0.000 0.915 176 L HN 0.370 nan 8.230 nan 0.000 0.445 177 L N -0.163 120.904 121.223 -0.258 0.000 2.013 177 L HA -0.238 4.104 4.340 0.003 0.000 0.212 177 L C 2.485 179.292 176.870 -0.105 0.000 1.073 177 L CA 1.471 56.112 54.840 -0.332 0.000 0.753 177 L CB -1.030 40.442 42.059 -0.979 0.000 0.890 177 L HN 0.377 nan 8.230 nan 0.000 0.432 178 A N -0.822 121.979 122.820 -0.031 0.000 2.216 178 A HA -0.098 4.223 4.320 0.003 0.000 0.214 178 A C 1.992 179.601 177.584 0.042 0.000 1.160 178 A CA 1.013 53.130 52.037 0.134 0.000 0.725 178 A CB -0.282 18.824 19.000 0.177 0.000 0.784 178 A HN 0.362 nan 8.150 nan 0.000 0.472 179 L N -1.559 119.657 121.223 -0.010 0.000 2.638 179 L HA 0.308 4.650 4.340 0.003 0.000 0.232 179 L C 1.384 178.227 176.870 -0.045 0.000 1.099 179 L CA 1.060 55.863 54.840 -0.061 0.000 0.883 179 L CB -0.122 41.896 42.059 -0.068 0.000 1.136 179 L HN 0.364 nan 8.230 nan 0.000 0.492 180 E N -0.813 119.421 120.200 0.057 0.000 2.442 180 E HA -0.096 4.256 4.350 0.003 0.000 0.195 180 E C 1.218 177.894 176.600 0.127 0.000 1.030 180 E CA 0.222 56.713 56.400 0.151 0.000 0.869 180 E CB 0.579 30.330 29.700 0.086 0.000 0.857 180 E HN 0.398 nan 8.360 nan 0.000 0.505 181 E N 0.446 120.699 120.200 0.088 0.000 2.030 181 E HA -0.044 4.307 4.350 0.003 0.000 0.189 181 E C 1.679 178.303 176.600 0.040 0.000 0.974 181 E CA 0.779 57.233 56.400 0.090 0.000 0.807 181 E CB 0.122 29.896 29.700 0.125 0.000 0.771 181 E HN 0.030 nan 8.360 nan 0.000 0.451 182 M N 0.172 119.769 119.600 -0.005 0.000 2.426 182 M HA -0.158 4.324 4.480 0.003 0.000 0.261 182 M C 1.522 177.691 176.300 -0.220 0.000 1.068 182 M CA 1.533 56.773 55.300 -0.100 0.000 1.066 182 M CB -1.304 31.291 32.600 -0.008 0.000 1.399 182 M HN 0.290 nan 8.290 nan 0.000 0.449 183 H N -0.665 118.385 119.070 -0.033 0.000 2.370 183 H HA 0.034 4.592 4.556 0.003 0.000 0.304 183 H C 2.199 177.493 175.328 -0.056 0.000 1.055 183 H CA 0.563 56.579 56.048 -0.054 0.000 1.373 183 H CB 0.485 30.268 29.762 0.035 0.000 1.423 183 H HN 0.113 nan 8.280 nan 0.000 0.533 184 K N 0.993 121.463 120.400 0.117 0.000 1.967 184 K HA -0.093 4.229 4.320 0.003 0.000 0.212 184 K C 0.723 177.336 176.600 0.020 0.000 1.044 184 K CA 0.927 57.249 56.287 0.058 0.000 0.942 184 K CB -0.589 31.947 32.500 0.059 0.000 0.726 184 K HN 0.092 nan 8.250 nan 0.000 0.440 185 N N 1.502 120.210 118.700 0.014 0.000 3.083 185 N HA 0.109 4.850 4.740 0.003 0.000 0.260 185 N C -2.218 173.270 175.510 -0.038 0.000 1.163 185 N CA -1.605 51.442 53.050 -0.004 0.000 1.060 185 N CB 1.091 39.585 38.487 0.012 0.000 1.345 185 N HN -0.153 nan 8.380 nan 0.000 0.515 186 P HA -0.249 nan 4.420 nan 0.000 0.220 186 P C -0.135 177.103 177.300 -0.103 0.000 1.155 186 P CA 1.562 64.570 63.100 -0.155 0.000 0.880 186 P CB 0.208 31.823 31.700 -0.141 0.000 0.790 187 K N -0.959 119.414 120.400 -0.045 0.000 2.965 187 K HA 0.176 4.498 4.320 0.003 0.000 0.216 187 K C -0.130 176.479 176.600 0.016 0.000 1.164 187 K CA -0.017 56.264 56.287 -0.009 0.000 1.153 187 K CB -0.042 32.455 32.500 -0.005 0.000 1.045 187 K HN 0.106 nan 8.250 nan 0.000 0.460 188 T N 1.535 116.103 114.554 0.023 0.000 2.930 188 T HA 0.112 4.464 4.350 0.003 0.000 0.306 188 T C 0.283 175.031 174.700 0.080 0.000 1.045 188 T CA 0.191 62.319 62.100 0.046 0.000 1.134 188 T CB 0.807 69.709 68.868 0.058 0.000 0.961 188 T HN 0.011 nan 8.240 nan 0.000 0.545 189 K N 0.960 121.401 120.400 0.068 0.000 2.280 189 K HA 0.494 4.815 4.320 0.003 0.000 0.234 189 K C 0.462 177.103 176.600 0.069 0.000 1.028 189 K CA -1.027 55.306 56.287 0.077 0.000 0.882 189 K CB 0.706 33.212 32.500 0.011 0.000 1.194 189 K HN 0.438 nan 8.250 nan 0.000 0.458 190 R N -0.136 120.343 120.500 -0.035 0.000 2.919 190 R HA -0.003 4.339 4.340 0.003 0.000 0.271 190 R C 0.524 176.766 176.300 -0.096 0.000 0.995 190 R CA 1.585 57.567 56.100 -0.197 0.000 1.158 190 R CB -0.347 29.524 30.300 -0.715 0.000 1.071 190 R HN 0.769 nan 8.270 nan 0.000 0.476 191 G N 0.797 109.554 108.800 -0.073 0.000 2.225 191 G HA2 -0.334 3.627 3.960 0.003 0.000 0.272 191 G HA3 -0.334 3.627 3.960 0.003 0.000 0.272 191 G C 0.538 175.425 174.900 -0.021 0.000 0.996 191 G CA 1.178 46.249 45.100 -0.047 0.000 0.710 191 G HN 0.787 nan 8.290 nan 0.000 0.522 192 E N -0.645 119.561 120.200 0.010 0.000 2.110 192 E HA 0.060 4.412 4.350 0.003 0.000 0.194 192 E C 1.058 177.669 176.600 0.018 0.000 0.944 192 E CA -0.307 56.101 56.400 0.014 0.000 0.899 192 E CB 0.195 29.913 29.700 0.031 0.000 0.907 192 E HN 0.448 nan 8.360 nan 0.000 0.473 193 N N 1.260 119.992 118.700 0.053 0.000 2.472 193 N HA -0.027 4.714 4.740 0.003 0.000 0.277 193 N C 0.490 176.000 175.510 0.000 0.000 1.081 193 N CA -0.050 53.029 53.050 0.048 0.000 0.973 193 N CB 1.019 39.581 38.487 0.124 0.000 1.105 193 N HN 0.106 nan 8.380 nan 0.000 0.470 194 E N 2.721 122.823 120.200 -0.163 0.000 2.472 194 E HA -0.129 4.223 4.350 0.003 0.000 0.200 194 E C 0.498 176.897 176.600 -0.335 0.000 1.046 194 E CA 0.986 57.195 56.400 -0.318 0.000 0.871 194 E CB -0.035 29.336 29.700 -0.547 0.000 0.806 194 E HN 0.726 nan 8.360 nan 0.000 0.533 195 W N -0.354 120.992 121.300 0.075 0.000 2.735 195 W HA 0.210 4.871 4.660 0.003 0.000 0.264 195 W C 1.416 177.986 176.519 0.084 0.000 1.233 195 W CA -0.363 57.030 57.345 0.081 0.000 1.408 195 W CB 0.502 30.000 29.460 0.064 0.000 1.038 195 W HN -0.106 nan 8.180 nan 0.000 0.603 196 V N 0.721 120.812 119.914 0.296 0.000 3.510 196 V HA -0.133 3.989 4.120 0.003 0.000 0.270 196 V C 1.067 177.329 176.094 0.281 0.000 1.201 196 V CA 1.396 63.824 62.300 0.214 0.000 1.166 196 V CB -0.677 31.263 31.823 0.195 0.000 0.825 196 V HN 0.121 nan 8.190 nan 0.000 0.484 197 D N -0.177 120.375 120.400 0.254 0.000 2.338 197 D HA 0.001 4.643 4.640 0.003 0.000 0.224 197 D C 2.125 178.578 176.300 0.254 0.000 0.967 197 D CA 0.405 54.565 54.000 0.267 0.000 0.896 197 D CB 0.108 40.983 40.800 0.125 0.000 1.028 197 D HN 0.211 nan 8.370 nan 0.000 0.493 198 K N 1.004 121.550 120.400 0.243 0.000 2.103 198 K HA -0.121 4.200 4.320 0.003 0.000 0.207 198 K C 2.076 178.834 176.600 0.262 0.000 1.048 198 K CA 0.440 56.901 56.287 0.290 0.000 0.930 198 K CB -0.402 32.349 32.500 0.419 0.000 0.716 198 K HN 0.164 nan 8.250 nan 0.000 0.444 199 I N -0.124 120.532 120.570 0.142 0.000 2.099 199 I HA -0.242 3.930 4.170 0.003 0.000 0.239 199 I C 2.282 178.319 176.117 -0.133 0.000 1.066 199 I CA 1.275 62.503 61.300 -0.121 0.000 1.324 199 I CB -0.727 37.118 38.000 -0.258 0.000 1.037 199 I HN 0.187 nan 8.210 nan 0.000 0.401 200 W N 1.028 122.345 121.300 0.029 0.000 2.332 200 W HA -0.216 4.446 4.660 0.003 0.000 0.321 200 W C 2.661 179.214 176.519 0.058 0.000 1.219 200 W CA 1.586 58.953 57.345 0.037 0.000 1.277 200 W CB -0.628 28.854 29.460 0.037 0.000 1.161 200 W HN 0.141 nan 8.180 nan 0.000 0.476 201 E N -0.250 120.131 120.200 0.301 0.000 2.169 201 E HA -0.306 4.046 4.350 0.003 0.000 0.202 201 E C 1.935 178.641 176.600 0.177 0.000 1.016 201 E CA 1.677 58.205 56.400 0.214 0.000 0.817 201 E CB -0.619 29.194 29.700 0.187 0.000 0.736 201 E HN 0.193 nan 8.360 nan 0.000 0.462 202 L N 0.333 121.642 121.223 0.142 0.000 2.093 202 L HA -0.125 4.217 4.340 0.003 0.000 0.208 202 L C 1.956 178.857 176.870 0.052 0.000 1.085 202 L CA 1.451 56.338 54.840 0.078 0.000 0.755 202 L CB -0.094 41.926 42.059 -0.066 0.000 0.904 202 L HN 0.056 nan 8.230 nan 0.000 0.435 203 L N -1.010 120.252 121.223 0.065 0.000 2.162 203 L HA -0.051 4.290 4.340 0.003 0.000 0.205 203 L C 1.515 178.517 176.870 0.219 0.000 1.086 203 L CA 0.773 55.692 54.840 0.132 0.000 0.778 203 L CB -0.610 41.513 42.059 0.107 0.000 0.928 203 L HN 0.110 nan 8.230 nan 0.000 0.446 204 D N -0.150 120.397 120.400 0.245 0.000 2.390 204 D HA -0.014 4.628 4.640 0.003 0.000 0.235 204 D C 1.636 178.035 176.300 0.166 0.000 1.040 204 D CA 0.853 54.983 54.000 0.216 0.000 0.923 204 D CB 0.226 41.153 40.800 0.210 0.000 0.886 204 D HN 0.339 nan 8.370 nan 0.000 0.532 205 A N -0.705 122.209 122.820 0.156 0.000 2.138 205 A HA 0.203 4.525 4.320 0.003 0.000 0.203 205 A C 1.924 179.595 177.584 0.145 0.000 1.286 205 A CA -0.228 51.897 52.037 0.146 0.000 0.929 205 A CB 0.152 19.219 19.000 0.111 0.000 0.975 205 A HN 0.082 nan 8.150 nan 0.000 0.480 206 I N 0.756 121.398 120.570 0.119 0.000 2.094 206 I HA -0.218 3.953 4.170 0.003 0.000 0.234 206 I C 1.718 177.909 176.117 0.124 0.000 1.063 206 I CA 1.731 63.077 61.300 0.076 0.000 1.328 206 I CB -0.512 37.511 38.000 0.039 0.000 1.058 206 I HN 0.309 nan 8.210 nan 0.000 0.400 207 D N 0.450 120.974 120.400 0.207 0.000 2.203 207 D HA -0.268 4.374 4.640 0.003 0.000 0.199 207 D C 1.904 178.272 176.300 0.113 0.000 0.997 207 D CA 1.484 55.606 54.000 0.204 0.000 0.863 207 D CB -0.295 40.636 40.800 0.219 0.000 0.928 207 D HN 0.388 nan 8.370 nan 0.000 0.458 208 E N -0.578 119.692 120.200 0.116 0.000 2.112 208 E HA -0.130 4.222 4.350 0.003 0.000 0.190 208 E C 1.763 178.388 176.600 0.041 0.000 0.979 208 E CA 0.738 57.188 56.400 0.084 0.000 0.814 208 E CB -0.122 29.651 29.700 0.122 0.000 0.762 208 E HN 0.320 nan 8.360 nan 0.000 0.460 209 Y N 0.156 120.415 120.300 -0.070 0.000 2.217 209 Y HA 0.297 4.849 4.550 0.003 0.000 0.286 209 Y C 0.517 176.200 175.900 -0.361 0.000 1.117 209 Y CA 0.400 58.400 58.100 -0.166 0.000 1.113 209 Y CB 0.252 38.657 38.460 -0.091 0.000 1.053 209 Y HN -0.136 nan 8.280 nan 0.000 0.501 210 I N 2.781 123.296 120.570 -0.092 0.000 2.662 210 I HA -0.069 4.103 4.170 0.003 0.000 0.285 210 I C -1.777 174.228 176.117 -0.187 0.000 1.161 210 I CA -0.880 60.300 61.300 -0.200 0.000 1.415 210 I CB 0.643 38.608 38.000 -0.059 0.000 1.385 210 I HN 0.238 nan 8.210 nan 0.000 0.552 211 P HA 0.022 nan 4.420 nan 0.000 0.212 211 P C -0.098 177.185 177.300 -0.027 0.000 1.171 211 P CA 0.782 63.806 63.100 -0.128 0.000 0.892 211 P CB 0.328 31.943 31.700 -0.141 0.000 0.769 212 T N -5.365 109.191 114.554 0.003 0.000 2.853 212 T HA 0.473 4.824 4.350 0.003 0.000 0.311 212 T C -2.851 171.872 174.700 0.039 0.000 1.307 212 T CA -1.350 60.767 62.100 0.029 0.000 1.019 212 T CB 1.705 70.589 68.868 0.028 0.000 1.264 212 T HN -0.104 nan 8.240 nan 0.000 0.497 213 P HA 0.342 nan 4.420 nan 0.000 0.285 213 P C 0.360 177.683 177.300 0.038 0.000 1.758 213 P CA -0.294 62.825 63.100 0.031 0.000 1.278 213 P CB 0.227 31.937 31.700 0.015 0.000 1.620 214 V N 2.195 122.132 119.914 0.038 0.000 2.928 214 V HA 0.026 4.148 4.120 0.003 0.000 0.307 214 V C 0.635 176.750 176.094 0.034 0.000 1.105 214 V CA 0.763 63.084 62.300 0.036 0.000 1.223 214 V CB 0.041 31.883 31.823 0.031 0.000 0.930 214 V HN 0.443 nan 8.190 nan 0.000 0.499 215 R N 3.427 123.947 120.500 0.033 0.000 3.352 215 R HA 0.561 4.902 4.340 0.003 0.000 0.117 215 R C -1.263 175.052 176.300 0.025 0.000 0.626 215 R CA -0.405 55.713 56.100 0.030 0.000 0.413 215 R CB 0.515 30.837 30.300 0.037 0.000 0.924 215 R HN 0.611 nan 8.270 nan 0.000 0.330 216 D N 0.257 120.673 120.400 0.027 0.000 2.474 216 D HA 0.033 4.674 4.640 0.003 0.000 0.199 216 D C -0.636 175.680 176.300 0.027 0.000 1.151 216 D CA -0.270 53.744 54.000 0.023 0.000 0.785 216 D CB 2.441 43.251 40.800 0.017 0.000 2.567 216 D HN 0.373 nan 8.370 nan 0.000 0.491 217 V N 0.683 120.613 119.914 0.026 0.000 3.177 217 V HA 0.375 4.497 4.120 0.003 0.000 0.342 217 V C 0.622 176.731 176.094 0.025 0.000 1.379 217 V CA -0.056 62.262 62.300 0.030 0.000 1.191 217 V CB 0.307 32.147 31.823 0.027 0.000 1.167 217 V HN 0.392 nan 8.190 nan 0.000 0.471 218 D N 1.691 122.104 120.400 0.020 0.000 2.349 218 D HA 0.116 4.758 4.640 0.003 0.000 0.224 218 D C -0.064 176.247 176.300 0.018 0.000 1.029 218 D CA 0.451 54.461 54.000 0.016 0.000 0.879 218 D CB 0.535 41.342 40.800 0.011 0.000 0.906 218 D HN 0.503 nan 8.370 nan 0.000 0.528 219 K N 0.505 120.920 120.400 0.025 0.000 2.507 219 K HA 0.356 4.678 4.320 0.003 0.000 0.252 219 K C -2.464 174.166 176.600 0.049 0.000 0.943 219 K CA -1.757 54.546 56.287 0.028 0.000 0.808 219 K CB 2.034 34.544 32.500 0.017 0.000 1.142 219 K HN -0.290 nan 8.250 nan 0.000 0.426 220 P HA -0.299 nan 4.420 nan 0.000 0.298 220 P C -0.511 176.901 177.300 0.186 0.000 1.947 220 P CA 0.443 63.603 63.100 0.100 0.000 1.730 220 P CB 0.231 31.981 31.700 0.083 0.000 0.309 221 F N 1.401 121.350 119.950 -0.001 0.000 2.484 221 F HA 0.390 4.918 4.527 0.001 0.000 0.360 221 F C 0.345 176.145 175.800 0.000 0.000 1.101 221 F CA -0.508 57.492 58.000 -0.000 0.000 1.251 221 F CB -0.334 38.666 39.000 0.001 0.000 1.132 221 F HN 0.047 nan 8.300 nan 0.000 0.570 222 L N 8.429 129.614 121.223 -0.063 0.000 2.740 222 L HA 0.295 4.637 4.340 0.003 0.000 0.250 222 L C -2.174 174.572 176.870 -0.207 0.000 0.997 222 L CA -0.345 54.390 54.840 -0.176 0.000 0.968 222 L CB 0.846 42.881 42.059 -0.040 0.000 1.248 222 L HN 0.700 nan 8.230 nan 0.000 0.476 223 M N 5.774 125.149 119.600 -0.375 0.000 2.055 223 M HA 0.458 4.940 4.480 0.003 0.000 0.346 223 M C -2.397 173.828 176.300 -0.126 0.000 1.074 223 M CA -1.251 53.922 55.300 -0.212 0.000 1.009 223 M CB 1.781 34.235 32.600 -0.244 0.000 1.423 223 M HN 0.322 nan 8.290 nan 0.000 0.410 224 P HA 0.004 nan 4.420 nan 0.000 0.262 224 P C -0.323 176.965 177.300 -0.019 0.000 1.455 224 P CA 0.001 63.085 63.100 -0.027 0.000 1.217 224 P CB -0.217 31.485 31.700 0.003 0.000 1.625 225 V N 3.938 123.828 119.914 -0.041 0.000 2.655 225 V HA -0.154 3.967 4.120 0.003 0.000 0.273 225 V C 1.783 177.865 176.094 -0.021 0.000 0.957 225 V CA 1.142 63.420 62.300 -0.037 0.000 1.167 225 V CB -0.586 31.207 31.823 -0.051 0.000 0.923 225 V HN 0.521 nan 8.190 nan 0.000 0.462 226 E N 3.159 123.358 120.200 -0.003 0.000 2.276 226 E HA 0.033 4.384 4.350 0.003 0.000 0.193 226 E C 0.497 177.076 176.600 -0.034 0.000 0.983 226 E CA 0.641 57.045 56.400 0.006 0.000 0.861 226 E CB 0.390 30.124 29.700 0.056 0.000 0.817 226 E HN 0.683 nan 8.360 nan 0.000 0.485 227 D N -1.156 119.198 120.400 -0.077 0.000 2.622 227 D HA 0.412 5.054 4.640 0.003 0.000 0.255 227 D C -1.647 174.400 176.300 -0.421 0.000 1.246 227 D CA -0.625 53.229 54.000 -0.243 0.000 0.795 227 D CB 2.338 42.989 40.800 -0.247 0.000 1.369 227 D HN -0.091 nan 8.370 nan 0.000 0.425 228 V N 2.061 121.552 119.914 -0.705 0.000 2.851 228 V HA 0.681 4.802 4.120 0.003 0.000 0.307 228 V C -1.373 174.263 176.094 -0.763 0.000 1.129 228 V CA -0.624 61.308 62.300 -0.613 0.000 0.932 228 V CB 1.947 33.634 31.823 -0.227 0.000 1.024 228 V HN 0.464 nan 8.190 nan 0.000 0.426 229 F N 0.381 120.343 119.950 0.020 0.000 2.665 229 F HA 0.551 5.078 4.527 0.001 0.000 0.308 229 F C -0.203 175.607 175.800 0.016 0.000 1.112 229 F CA -1.412 56.599 58.000 0.018 0.000 0.972 229 F CB 1.140 40.153 39.000 0.021 0.000 1.295 229 F HN 0.205 nan 8.300 nan 0.000 0.440 230 T N 3.137 117.837 114.554 0.242 0.000 2.794 230 T HA 0.453 4.805 4.350 0.003 0.000 0.304 230 T C 0.289 175.048 174.700 0.099 0.000 0.973 230 T CA -0.158 62.024 62.100 0.136 0.000 0.972 230 T CB -0.545 68.374 68.868 0.086 0.000 0.952 230 T HN 0.436 nan 8.240 nan 0.000 0.509 231 I N 3.532 124.139 120.570 0.062 0.000 2.280 231 I HA 0.124 4.296 4.170 0.003 0.000 0.287 231 I C 1.129 177.241 176.117 -0.008 0.000 1.121 231 I CA -0.594 60.697 61.300 -0.015 0.000 1.798 231 I CB -1.598 36.355 38.000 -0.078 0.000 1.489 231 I HN 0.644 nan 8.210 nan 0.000 0.805 232 T N 1.334 115.891 114.554 0.004 0.000 0.759 232 T HA -0.080 4.272 4.350 0.003 0.000 0.757 232 T C 1.245 175.946 174.700 0.002 0.000 0.992 232 T CA 0.587 62.689 62.100 0.004 0.000 3.964 232 T CB -0.835 68.032 68.868 -0.002 0.000 2.229 232 T HN 1.736 nan 8.240 nan 0.000 0.393 233 G N 3.326 112.130 108.800 0.007 0.000 2.268 233 G HA2 -0.273 3.689 3.960 0.003 0.000 0.240 233 G HA3 -0.273 3.689 3.960 0.003 0.000 0.240 233 G C 0.592 175.497 174.900 0.008 0.000 1.010 233 G CA 0.750 45.853 45.100 0.005 0.000 0.618 233 G HN 1.020 nan 8.290 nan 0.000 0.516 234 R N -0.662 119.845 120.500 0.011 0.000 2.520 234 R HA 0.730 5.071 4.340 0.003 0.000 0.108 234 R C 2.049 178.363 176.300 0.022 0.000 1.329 234 R CA 0.913 57.022 56.100 0.014 0.000 1.130 234 R CB -0.853 29.454 30.300 0.012 0.000 0.965 234 R HN 0.434 nan 8.270 nan 0.000 0.405 235 G N -0.982 107.836 108.800 0.030 0.000 2.472 235 G HA2 0.393 4.355 3.960 0.003 0.000 0.199 235 G HA3 0.393 4.355 3.960 0.003 0.000 0.199 235 G C -0.882 174.053 174.900 0.058 0.000 1.547 235 G CA 0.718 45.841 45.100 0.040 0.000 0.701 235 G HN 0.543 nan 8.290 nan 0.000 0.623 236 T N -2.431 112.168 114.554 0.075 0.000 3.121 236 T HA 0.404 4.756 4.350 0.003 0.000 0.377 236 T C -1.719 173.067 174.700 0.142 0.000 1.820 236 T CA -0.354 61.818 62.100 0.120 0.000 1.098 236 T CB 1.344 70.275 68.868 0.105 0.000 1.681 236 T HN 1.091 nan 8.240 nan 0.000 0.492 237 V N 0.721 120.779 119.914 0.240 0.000 2.680 237 V HA 0.890 5.011 4.120 0.003 0.000 0.309 237 V C -0.436 175.836 176.094 0.297 0.000 1.052 237 V CA -0.488 61.963 62.300 0.251 0.000 0.908 237 V CB 1.533 33.492 31.823 0.226 0.000 1.001 237 V HN 1.661 nan 8.190 nan 0.000 0.431 238 A N 4.407 127.334 122.820 0.179 0.000 2.654 238 A HA 0.602 4.924 4.320 0.003 0.000 0.345 238 A C 0.369 178.023 177.584 0.115 0.000 1.368 238 A CA 0.179 52.276 52.037 0.101 0.000 0.895 238 A CB 0.076 19.102 19.000 0.042 0.000 1.143 238 A HN 1.290 nan 8.150 nan 0.000 0.490 239 T N 0.585 115.242 114.554 0.171 0.000 2.855 239 T HA 0.479 4.831 4.350 0.003 0.000 0.314 239 T C 0.493 175.248 174.700 0.092 0.000 1.077 239 T CA 0.794 62.985 62.100 0.152 0.000 1.095 239 T CB 0.540 69.547 68.868 0.232 0.000 0.987 239 T HN 2.073 nan 8.240 nan 0.000 0.546 240 G N 3.431 112.279 108.800 0.079 0.000 1.968 240 G HA2 0.174 4.136 3.960 0.003 0.000 0.183 240 G HA3 0.174 4.136 3.960 0.003 0.000 0.183 240 G C -0.475 174.459 174.900 0.057 0.000 1.665 240 G CA -0.917 44.224 45.100 0.069 0.000 1.015 240 G HN 0.866 nan 8.290 nan 0.000 0.624 241 R N 3.118 123.661 120.500 0.071 0.000 3.252 241 R HA -0.061 4.280 4.340 0.003 0.000 0.333 241 R C 0.639 176.974 176.300 0.057 0.000 0.722 241 R CA 0.251 56.394 56.100 0.072 0.000 1.078 241 R CB -0.684 29.667 30.300 0.085 0.000 0.898 241 R HN 0.528 nan 8.270 nan 0.000 0.379 242 I N 3.931 124.537 120.570 0.059 0.000 2.648 242 I HA -0.105 4.066 4.170 0.003 0.000 0.284 242 I C 1.815 177.964 176.117 0.053 0.000 1.153 242 I CA 0.269 61.603 61.300 0.058 0.000 1.426 242 I CB 0.687 38.747 38.000 0.100 0.000 1.381 242 I HN 0.665 nan 8.210 nan 0.000 0.571 243 E N 6.553 126.776 120.200 0.037 0.000 2.030 243 E HA -0.033 4.318 4.350 0.003 0.000 0.189 243 E C 0.296 176.919 176.600 0.038 0.000 0.974 243 E CA 0.528 56.947 56.400 0.032 0.000 0.807 243 E CB 0.383 30.091 29.700 0.013 0.000 0.771 243 E HN 0.657 nan 8.360 nan 0.000 0.451 244 R N -0.889 119.637 120.500 0.042 0.000 2.569 244 R HA 0.518 4.860 4.340 0.003 0.000 0.293 244 R C -0.196 176.153 176.300 0.081 0.000 1.186 244 R CA -0.243 55.887 56.100 0.050 0.000 0.956 244 R CB 1.631 31.949 30.300 0.030 0.000 1.196 244 R HN 0.225 nan 8.270 nan 0.000 0.444 245 G N 1.952 110.813 108.800 0.101 0.000 3.141 245 G HA2 0.254 4.215 3.960 0.003 0.000 0.140 245 G HA3 0.254 4.215 3.960 0.003 0.000 0.140 245 G C -1.281 173.671 174.900 0.086 0.000 1.162 245 G CA -0.493 44.696 45.100 0.149 0.000 1.485 245 G HN 0.399 nan 8.290 nan 0.000 0.713 246 K N -1.331 119.122 120.400 0.089 0.000 2.755 246 K HA 0.061 4.382 4.320 0.003 0.000 0.965 246 K C -1.652 174.875 176.600 -0.121 0.000 1.487 246 K CA 0.171 56.459 56.287 0.002 0.000 1.228 246 K CB -0.604 31.888 32.500 -0.013 0.000 3.416 246 K HN 1.141 nan 8.250 nan 0.000 0.115 247 V N 4.551 124.381 119.914 -0.141 0.000 2.380 247 V HA 0.323 4.445 4.120 0.003 0.000 0.286 247 V C -0.586 175.401 176.094 -0.179 0.000 1.015 247 V CA -0.522 61.606 62.300 -0.287 0.000 0.834 247 V CB 1.040 32.631 31.823 -0.387 0.000 1.009 247 V HN 0.572 nan 8.190 nan 0.000 0.428 248 K N 6.445 126.742 120.400 -0.172 0.000 2.349 248 K HA 0.505 4.827 4.320 0.003 0.000 0.289 248 K C -0.206 176.326 176.600 -0.114 0.000 1.064 248 K CA -0.576 55.644 56.287 -0.111 0.000 0.947 248 K CB 1.176 33.621 32.500 -0.091 0.000 1.007 248 K HN 0.436 nan 8.250 nan 0.000 0.478 249 V N 2.784 122.651 119.914 -0.078 0.000 3.099 249 V HA -0.121 4.001 4.120 0.003 0.000 0.283 249 V C 1.646 177.704 176.094 -0.060 0.000 1.363 249 V CA 1.491 63.756 62.300 -0.058 0.000 1.422 249 V CB -0.390 31.412 31.823 -0.034 0.000 0.944 249 V HN 1.175 nan 8.190 nan 0.000 0.527 250 G N 1.960 110.734 108.800 -0.045 0.000 2.148 250 G HA2 -0.210 3.751 3.960 0.003 0.000 0.254 250 G HA3 -0.210 3.751 3.960 0.003 0.000 0.254 250 G C -0.266 174.605 174.900 -0.049 0.000 0.981 250 G CA 0.224 45.302 45.100 -0.037 0.000 0.670 250 G HN 0.862 nan 8.290 nan 0.000 0.528 251 D N 1.000 121.349 120.400 -0.084 0.000 2.312 251 D HA 0.422 5.064 4.640 0.003 0.000 0.252 251 D C 0.598 176.875 176.300 -0.039 0.000 1.150 251 D CA -0.037 53.901 54.000 -0.103 0.000 0.870 251 D CB 0.742 41.398 40.800 -0.240 0.000 1.153 251 D HN 0.373 nan 8.370 nan 0.000 0.457 252 E N 1.287 121.480 120.200 -0.012 0.000 2.417 252 E HA 0.205 4.556 4.350 0.003 0.000 0.261 252 E C 0.014 176.653 176.600 0.066 0.000 1.000 252 E CA -0.208 56.207 56.400 0.025 0.000 0.919 252 E CB 0.690 30.402 29.700 0.020 0.000 0.955 252 E HN 0.330 nan 8.360 nan 0.000 0.455 253 V N 0.495 120.477 119.914 0.114 0.000 3.184 253 V HA 0.667 4.788 4.120 0.003 0.000 0.308 253 V C -0.516 175.657 176.094 0.131 0.000 1.243 253 V CA -0.721 61.705 62.300 0.211 0.000 1.058 253 V CB 2.074 34.127 31.823 0.384 0.000 1.183 253 V HN 0.665 nan 8.190 nan 0.000 0.471 254 E N -0.139 120.130 120.200 0.114 0.000 2.390 254 E HA 0.574 4.926 4.350 0.003 0.000 0.280 254 E C -1.756 174.828 176.600 -0.026 0.000 0.992 254 E CA -0.712 55.710 56.400 0.036 0.000 0.790 254 E CB 2.768 32.483 29.700 0.027 0.000 1.248 254 E HN 0.718 nan 8.360 nan 0.000 0.447 255 I N 1.090 121.641 120.570 -0.031 0.000 2.355 255 I HA 0.344 4.515 4.170 0.003 0.000 0.288 255 I C -0.457 175.631 176.117 -0.048 0.000 0.999 255 I CA -1.080 60.185 61.300 -0.058 0.000 1.163 255 I CB 1.397 39.372 38.000 -0.040 0.000 1.316 255 I HN 0.120 nan 8.210 nan 0.000 0.454 256 V N 5.967 125.844 119.914 -0.060 0.000 2.239 256 V HA 0.824 4.946 4.120 0.003 0.000 0.267 256 V C 0.592 176.669 176.094 -0.028 0.000 1.056 256 V CA -0.063 62.212 62.300 -0.043 0.000 0.830 256 V CB -0.034 31.764 31.823 -0.043 0.000 1.090 256 V HN 1.114 nan 8.190 nan 0.000 0.459 257 G N 1.715 110.503 108.800 -0.021 0.000 2.399 257 G HA2 0.235 4.197 3.960 0.003 0.000 0.256 257 G HA3 0.235 4.197 3.960 0.003 0.000 0.256 257 G C 0.181 175.075 174.900 -0.010 0.000 1.236 257 G CA -0.261 44.836 45.100 -0.005 0.000 0.914 257 G HN 0.428 nan 8.290 nan 0.000 0.482 258 L N 0.415 121.634 121.223 -0.007 0.000 2.443 258 L HA -0.294 4.047 4.340 0.003 0.000 0.228 258 L C 2.115 178.974 176.870 -0.017 0.000 1.137 258 L CA 2.015 56.846 54.840 -0.015 0.000 0.859 258 L CB -1.376 40.671 42.059 -0.020 0.000 0.949 258 L HN 0.982 nan 8.230 nan 0.000 0.449 259 A N -0.419 122.390 122.820 -0.018 0.000 2.462 259 A HA 0.310 4.632 4.320 0.003 0.000 0.243 259 A C -1.135 176.438 177.584 -0.017 0.000 1.076 259 A CA -0.881 51.146 52.037 -0.017 0.000 0.773 259 A CB 0.055 19.044 19.000 -0.017 0.000 1.010 259 A HN 0.028 nan 8.150 nan 0.000 0.493 260 P HA -0.182 nan 4.420 nan 0.000 0.207 260 P C 0.090 177.378 177.300 -0.019 0.000 1.115 260 P CA 1.509 64.599 63.100 -0.016 0.000 0.956 260 P CB 0.055 31.747 31.700 -0.013 0.000 0.774 261 E N -1.621 118.569 120.200 -0.017 0.000 2.232 261 E HA 0.224 4.575 4.350 0.003 0.000 0.265 261 E C -0.295 176.294 176.600 -0.018 0.000 1.001 261 E CA -0.436 55.952 56.400 -0.019 0.000 0.870 261 E CB -0.395 29.296 29.700 -0.014 0.000 1.175 261 E HN -0.045 nan 8.360 nan 0.000 0.407 262 T N 1.498 116.040 114.554 -0.020 0.000 2.933 262 T HA 0.063 4.414 4.350 0.003 0.000 0.263 262 T C 0.700 175.396 174.700 -0.007 0.000 0.925 262 T CA -0.020 62.069 62.100 -0.017 0.000 1.156 262 T CB -0.454 68.403 68.868 -0.018 0.000 0.916 262 T HN 0.240 nan 8.240 nan 0.000 0.601 263 R N 2.800 123.296 120.500 -0.006 0.000 2.522 263 R HA 0.140 4.481 4.340 0.003 0.000 0.284 263 R C 0.090 176.397 176.300 0.012 0.000 1.032 263 R CA 0.048 56.150 56.100 0.002 0.000 1.049 263 R CB 0.427 30.728 30.300 0.001 0.000 0.956 263 R HN 0.456 nan 8.270 nan 0.000 0.422 264 K N 2.564 122.975 120.400 0.018 0.000 2.207 264 K HA 0.315 4.637 4.320 0.003 0.000 0.255 264 K C -0.838 175.782 176.600 0.034 0.000 0.941 264 K CA -0.519 55.786 56.287 0.030 0.000 0.825 264 K CB 1.932 34.448 32.500 0.026 0.000 1.119 264 K HN 0.746 nan 8.250 nan 0.000 0.430 265 T N 0.858 115.441 114.554 0.048 0.000 2.631 265 T HA 0.476 4.827 4.350 0.003 0.000 0.261 265 T C -1.691 173.040 174.700 0.051 0.000 1.109 265 T CA -0.409 61.718 62.100 0.045 0.000 1.180 265 T CB 0.894 69.790 68.868 0.048 0.000 1.756 265 T HN 0.242 nan 8.240 nan 0.000 0.443 266 V N 1.667 121.612 119.914 0.051 0.000 2.888 266 V HA 0.473 4.595 4.120 0.003 0.000 0.309 266 V C 0.534 176.657 176.094 0.048 0.000 1.114 266 V CA -0.778 61.547 62.300 0.041 0.000 0.940 266 V CB 2.062 33.898 31.823 0.022 0.000 1.021 266 V HN 0.729 nan 8.190 nan 0.000 0.426 267 V N 0.990 120.922 119.914 0.031 0.000 3.413 267 V HA -0.004 4.117 4.120 0.003 0.000 0.344 267 V C 1.578 177.679 176.094 0.010 0.000 1.225 267 V CA 0.692 63.009 62.300 0.029 0.000 1.324 267 V CB -0.942 30.863 31.823 -0.029 0.000 1.161 267 V HN 1.087 nan 8.190 nan 0.000 0.432 268 T N -0.330 114.232 114.554 0.013 0.000 4.750 268 T HA 0.424 4.775 4.350 0.003 0.000 0.216 268 T C 0.613 175.320 174.700 0.012 0.000 0.791 268 T CA 0.620 62.724 62.100 0.006 0.000 1.057 268 T CB -0.706 68.166 68.868 0.008 0.000 1.433 268 T HN 0.871 nan 8.240 nan 0.000 1.019 269 G N -0.039 108.768 108.800 0.011 0.000 1.834 269 G HA2 0.386 4.348 3.960 0.003 0.000 0.247 269 G HA3 0.386 4.348 3.960 0.003 0.000 0.247 269 G C -0.813 174.098 174.900 0.018 0.000 1.691 269 G CA -0.750 44.359 45.100 0.014 0.000 0.922 269 G HN 0.474 nan 8.290 nan 0.000 0.682 270 V N 2.945 122.862 119.914 0.005 0.000 2.864 270 V HA 0.201 4.322 4.120 0.003 0.000 0.378 270 V C 1.097 177.186 176.094 -0.008 0.000 1.346 270 V CA -0.342 61.960 62.300 0.003 0.000 1.328 270 V CB 0.048 31.861 31.823 -0.016 0.000 1.361 270 V HN 0.786 nan 8.190 nan 0.000 0.641 271 E N 1.191 121.386 120.200 -0.008 0.000 4.421 271 E HA 0.111 4.462 4.350 0.003 0.000 0.565 271 E C 0.285 176.862 176.600 -0.040 0.000 1.516 271 E CA 0.747 57.134 56.400 -0.020 0.000 3.748 271 E CB 0.162 29.849 29.700 -0.022 0.000 1.150 271 E HN 0.333 nan 8.360 nan 0.000 0.387 272 M N -0.602 118.966 119.600 -0.053 0.000 2.574 272 M HA 0.052 4.534 4.480 0.003 0.000 0.144 272 M C -1.716 174.554 176.300 -0.051 0.000 0.849 272 M CA 0.209 55.432 55.300 -0.128 0.000 0.688 272 M CB -0.602 31.915 32.600 -0.138 0.000 2.592 272 M HN 0.620 nan 8.290 nan 0.000 0.383 273 H N 3.293 122.351 119.070 -0.021 0.000 2.921 273 H HA -0.169 4.389 4.556 0.003 0.000 0.281 273 H C 0.611 175.929 175.328 -0.017 0.000 1.165 273 H CA 1.668 57.709 56.048 -0.011 0.000 1.151 273 H CB -0.900 28.870 29.762 0.013 0.000 1.311 273 H HN 0.924 nan 8.280 nan 0.000 0.361 274 R N -1.581 118.957 120.500 0.063 0.000 3.919 274 R HA -0.176 4.165 4.340 0.003 0.000 0.412 274 R C -0.442 175.871 176.300 0.021 0.000 1.102 274 R CA 1.543 57.655 56.100 0.019 0.000 1.082 274 R CB -1.013 29.296 30.300 0.015 0.000 1.671 274 R HN 0.394 nan 8.270 nan 0.000 0.540 275 K N 1.065 121.486 120.400 0.036 0.000 2.606 275 K HA 0.210 4.531 4.320 0.003 0.000 0.196 275 K C -0.403 176.200 176.600 0.005 0.000 1.048 275 K CA -0.448 55.853 56.287 0.023 0.000 1.017 275 K CB 1.534 34.059 32.500 0.042 0.000 1.413 275 K HN -0.055 nan 8.250 nan 0.000 0.568 276 T N 1.987 116.538 114.554 -0.006 0.000 2.704 276 T HA -0.158 4.194 4.350 0.003 0.000 0.251 276 T C -0.067 174.622 174.700 -0.017 0.000 1.019 276 T CA 0.630 62.721 62.100 -0.014 0.000 1.146 276 T CB 0.067 68.927 68.868 -0.013 0.000 1.043 276 T HN 0.262 nan 8.240 nan 0.000 0.466 277 L N 2.291 123.499 121.223 -0.025 0.000 2.309 277 L HA 0.405 4.747 4.340 0.003 0.000 0.261 277 L C 1.071 177.924 176.870 -0.029 0.000 1.021 277 L CA -0.283 54.540 54.840 -0.028 0.000 0.823 277 L CB 1.800 43.836 42.059 -0.039 0.000 1.366 277 L HN 0.697 nan 8.230 nan 0.000 0.423 278 Q N 0.433 120.215 119.800 -0.029 0.000 1.965 278 Q HA -0.048 4.293 4.340 0.003 0.000 0.200 278 Q C -0.262 175.713 176.000 -0.041 0.000 0.981 278 Q CA 1.897 57.681 55.803 -0.031 0.000 0.834 278 Q CB 0.131 28.852 28.738 -0.028 0.000 0.900 278 Q HN 0.595 nan 8.270 nan 0.000 0.426 279 E N -0.121 120.053 120.200 -0.043 0.000 2.829 279 E HA 0.252 4.604 4.350 0.003 0.000 0.350 279 E C -0.783 175.791 176.600 -0.043 0.000 1.119 279 E CA -0.441 55.926 56.400 -0.056 0.000 0.764 279 E CB 0.300 29.962 29.700 -0.064 0.000 1.576 279 E HN 0.313 nan 8.360 nan 0.000 0.379 280 G N 2.829 111.606 108.800 -0.038 0.000 2.669 280 G HA2 0.149 4.110 3.960 0.003 0.000 0.227 280 G HA3 0.149 4.110 3.960 0.003 0.000 0.227 280 G C 0.351 175.244 174.900 -0.012 0.000 1.210 280 G CA 0.811 45.892 45.100 -0.032 0.000 0.855 280 G HN 0.615 nan 8.290 nan 0.000 0.551 281 I N -0.986 119.580 120.570 -0.007 0.000 3.660 281 I HA 0.864 5.036 4.170 0.003 0.000 0.287 281 I C 0.722 176.861 176.117 0.037 0.000 1.142 281 I CA -0.935 60.375 61.300 0.017 0.000 1.121 281 I CB 0.999 39.007 38.000 0.014 0.000 1.373 281 I HN 0.907 nan 8.210 nan 0.000 0.473 282 A N 1.139 123.987 122.820 0.046 0.000 2.600 282 A HA 0.329 4.650 4.320 0.003 0.000 0.244 282 A C 1.500 179.134 177.584 0.083 0.000 1.016 282 A CA 0.855 52.927 52.037 0.058 0.000 0.778 282 A CB -1.669 17.362 19.000 0.052 0.000 0.920 282 A HN 2.239 nan 8.150 nan 0.000 0.513 283 G N 2.254 111.104 108.800 0.083 0.000 2.243 283 G HA2 -0.274 3.687 3.960 0.003 0.000 0.276 283 G HA3 -0.274 3.687 3.960 0.003 0.000 0.276 283 G C 0.088 175.103 174.900 0.193 0.000 0.997 283 G CA 0.754 45.920 45.100 0.110 0.000 0.693 283 G HN 0.929 nan 8.290 nan 0.000 0.529 284 D N 0.599 121.081 120.400 0.137 0.000 2.325 284 D HA 0.082 4.724 4.640 0.003 0.000 0.251 284 D C 0.499 176.800 176.300 0.001 0.000 1.196 284 D CA -0.304 53.710 54.000 0.024 0.000 0.866 284 D CB 0.376 41.087 40.800 -0.148 0.000 1.101 284 D HN 0.154 nan 8.370 nan 0.000 0.476 285 N N 3.258 121.997 118.700 0.066 0.000 2.736 285 N HA -0.039 4.703 4.740 0.003 0.000 0.307 285 N C 0.539 175.969 175.510 -0.133 0.000 1.212 285 N CA -0.101 52.952 53.050 0.006 0.000 1.158 285 N CB 0.127 38.648 38.487 0.057 0.000 1.460 285 N HN 0.283 nan 8.380 nan 0.000 0.514 286 V N 1.299 121.165 119.914 -0.079 0.000 3.857 286 V HA 0.557 4.679 4.120 0.003 0.000 0.275 286 V C 0.665 176.740 176.094 -0.032 0.000 0.992 286 V CA 0.340 62.593 62.300 -0.078 0.000 0.998 286 V CB 0.786 32.604 31.823 -0.009 0.000 1.234 286 V HN 0.497 nan 8.190 nan 0.000 0.438 287 G N 1.851 110.654 108.800 0.004 0.000 2.167 287 G HA2 0.536 4.498 3.960 0.003 0.000 0.300 287 G HA3 0.536 4.498 3.960 0.003 0.000 0.300 287 G C -1.323 173.615 174.900 0.063 0.000 1.842 287 G CA -0.167 44.964 45.100 0.052 0.000 1.035 287 G HN 1.410 nan 8.290 nan 0.000 0.489 288 L N 0.360 121.642 121.223 0.099 0.000 2.334 288 L HA 0.866 5.207 4.340 0.003 0.000 0.273 288 L C -0.034 176.900 176.870 0.106 0.000 1.013 288 L CA -1.257 53.640 54.840 0.095 0.000 0.816 288 L CB 1.948 44.079 42.059 0.120 0.000 1.278 288 L HN 0.375 nan 8.230 nan 0.000 0.431 289 L N 2.358 123.629 121.223 0.079 0.000 2.431 289 L HA 0.676 5.018 4.340 0.003 0.000 0.260 289 L C -1.011 175.905 176.870 0.076 0.000 1.098 289 L CA -0.832 54.054 54.840 0.077 0.000 0.800 289 L CB 1.665 43.754 42.059 0.051 0.000 1.210 289 L HN 0.661 nan 8.230 nan 0.000 0.465 290 L N 2.181 123.445 121.223 0.068 0.000 2.513 290 L HA 0.420 4.762 4.340 0.003 0.000 0.261 290 L C -0.633 176.266 176.870 0.048 0.000 0.945 290 L CA -0.622 54.256 54.840 0.064 0.000 0.848 290 L CB 2.037 44.143 42.059 0.078 0.000 1.334 290 L HN 0.575 nan 8.230 nan 0.000 0.407 291 R N 1.898 122.422 120.500 0.039 0.000 2.309 291 R HA 0.390 4.731 4.340 0.003 0.000 0.331 291 R C 0.660 176.977 176.300 0.028 0.000 1.116 291 R CA 1.059 57.177 56.100 0.030 0.000 0.970 291 R CB 0.086 30.400 30.300 0.023 0.000 1.024 291 R HN 0.951 nan 8.270 nan 0.000 0.472 292 G N 2.482 111.298 108.800 0.027 0.000 2.138 292 G HA2 -0.226 3.736 3.960 0.003 0.000 0.193 292 G HA3 -0.226 3.736 3.960 0.003 0.000 0.193 292 G C -0.415 174.499 174.900 0.024 0.000 0.998 292 G CA -0.044 45.070 45.100 0.023 0.000 0.668 292 G HN 0.741 nan 8.290 nan 0.000 0.516 293 V N -0.989 118.942 119.914 0.029 0.000 2.516 293 V HA 0.820 4.942 4.120 0.003 0.000 0.271 293 V C 0.546 176.659 176.094 0.031 0.000 0.992 293 V CA 0.027 62.343 62.300 0.027 0.000 0.857 293 V CB 0.296 32.137 31.823 0.030 0.000 1.047 293 V HN 1.235 nan 8.190 nan 0.000 0.455 294 S N 5.089 120.805 115.700 0.027 0.000 2.562 294 S HA 0.321 4.793 4.470 0.003 0.000 0.256 294 S C 1.409 176.026 174.600 0.027 0.000 1.248 294 S CA 0.145 58.364 58.200 0.032 0.000 0.988 294 S CB 0.355 63.571 63.200 0.027 0.000 1.035 294 S HN 0.892 nan 8.310 nan 0.000 0.548 295 R N 0.582 121.098 120.500 0.028 0.000 2.075 295 R HA 0.045 4.386 4.340 0.003 0.000 0.232 295 R C 1.511 177.811 176.300 0.000 0.000 1.126 295 R CA 1.160 57.267 56.100 0.011 0.000 0.963 295 R CB -0.736 29.572 30.300 0.013 0.000 0.858 295 R HN 0.564 nan 8.270 nan 0.000 0.435 296 E N 1.057 121.260 120.200 0.006 0.000 2.526 296 E HA -0.150 4.202 4.350 0.003 0.000 0.205 296 E C 0.183 176.783 176.600 0.000 0.000 1.104 296 E CA 0.927 57.329 56.400 0.002 0.000 0.899 296 E CB 0.158 29.862 29.700 0.006 0.000 0.838 296 E HN 0.525 nan 8.360 nan 0.000 0.564 297 E N -0.695 119.506 120.200 0.002 0.000 2.715 297 E HA 0.140 4.492 4.350 0.003 0.000 0.224 297 E C -0.815 175.782 176.600 -0.004 0.000 0.962 297 E CA -0.110 56.291 56.400 0.001 0.000 1.145 297 E CB 1.823 31.528 29.700 0.009 0.000 1.083 297 E HN -0.093 nan 8.360 nan 0.000 0.506 298 V N 1.642 121.549 119.914 -0.010 0.000 2.839 298 V HA 0.230 4.351 4.120 0.003 0.000 0.284 298 V C -2.116 173.956 176.094 -0.036 0.000 1.397 298 V CA -0.546 61.741 62.300 -0.021 0.000 0.938 298 V CB 1.528 33.341 31.823 -0.016 0.000 1.112 298 V HN 0.233 nan 8.190 nan 0.000 0.443 299 E N 5.891 126.067 120.200 -0.041 0.000 2.312 299 E HA 0.556 4.908 4.350 0.003 0.000 0.267 299 E C -0.249 176.319 176.600 -0.053 0.000 0.894 299 E CA -1.149 55.220 56.400 -0.052 0.000 0.773 299 E CB 1.983 31.658 29.700 -0.043 0.000 1.241 299 E HN 0.804 nan 8.360 nan 0.000 0.432 300 R N 1.060 121.520 120.500 -0.066 0.000 2.504 300 R HA -0.024 4.318 4.340 0.003 0.000 0.302 300 R C 0.362 176.643 176.300 -0.033 0.000 0.893 300 R CA 1.876 57.943 56.100 -0.054 0.000 1.138 300 R CB -0.559 29.707 30.300 -0.056 0.000 0.880 300 R HN 0.929 nan 8.270 nan 0.000 0.415 301 G N 2.766 111.553 108.800 -0.021 0.000 3.532 301 G HA2 -0.234 3.728 3.960 0.003 0.000 0.196 301 G HA3 -0.234 3.728 3.960 0.003 0.000 0.196 301 G C -0.445 174.451 174.900 -0.006 0.000 2.074 301 G CA -0.071 45.026 45.100 -0.005 0.000 1.323 301 G HN 0.622 nan 8.290 nan 0.000 0.439 302 Q N 0.345 120.132 119.800 -0.022 0.000 3.138 302 Q HA 0.384 4.725 4.340 0.003 0.000 0.212 302 Q C 0.466 176.433 176.000 -0.054 0.000 1.175 302 Q CA 1.163 56.947 55.803 -0.032 0.000 1.180 302 Q CB 0.409 29.121 28.738 -0.044 0.000 1.378 302 Q HN 1.289 nan 8.270 nan 0.000 0.667 303 V N -1.709 118.157 119.914 -0.080 0.000 2.380 303 V HA 0.393 4.514 4.120 0.003 0.000 0.286 303 V C -0.580 175.384 176.094 -0.217 0.000 1.015 303 V CA -0.808 61.412 62.300 -0.133 0.000 0.834 303 V CB 0.711 32.470 31.823 -0.107 0.000 1.009 303 V HN 0.570 nan 8.190 nan 0.000 0.428 304 L N 4.547 125.575 121.223 -0.324 0.000 2.562 304 L HA 0.563 4.904 4.340 0.003 0.000 0.271 304 L C 0.663 177.028 176.870 -0.842 0.000 1.167 304 L CA 0.647 55.184 54.840 -0.505 0.000 0.917 304 L CB 0.651 42.369 42.059 -0.567 0.000 1.187 304 L HN 0.984 nan 8.230 nan 0.000 0.482 305 A N 4.068 126.606 122.820 -0.471 0.000 2.466 305 A HA 0.495 4.816 4.320 0.003 0.000 0.284 305 A C -0.560 177.072 177.584 0.079 0.000 1.049 305 A CA -1.116 50.774 52.037 -0.245 0.000 0.760 305 A CB 1.147 20.069 19.000 -0.131 0.000 1.274 305 A HN 0.668 nan 8.150 nan 0.000 0.412 306 K N 2.082 122.715 120.400 0.388 0.000 2.620 306 K HA 0.091 4.413 4.320 0.003 0.000 0.278 306 K C -2.697 173.983 176.600 0.134 0.000 0.967 306 K CA -0.086 56.378 56.287 0.294 0.000 1.017 306 K CB -0.864 31.778 32.500 0.237 0.000 0.853 306 K HN 0.286 nan 8.250 nan 0.000 0.504 307 P HA 0.004 nan 4.420 nan 0.000 0.256 307 P C 0.527 177.852 177.300 0.041 0.000 1.189 307 P CA 1.456 64.587 63.100 0.052 0.000 0.808 307 P CB 0.151 31.876 31.700 0.041 0.000 0.793 308 G N 1.682 110.500 108.800 0.031 0.000 2.296 308 G HA2 -0.175 3.786 3.960 0.003 0.000 0.188 308 G HA3 -0.175 3.786 3.960 0.003 0.000 0.188 308 G C 0.567 175.482 174.900 0.025 0.000 1.000 308 G CA -0.376 44.738 45.100 0.025 0.000 0.672 308 G HN 0.500 nan 8.290 nan 0.000 0.483 309 S N 0.777 116.495 115.700 0.031 0.000 2.589 309 S HA 0.495 4.966 4.470 0.003 0.000 0.265 309 S C 1.204 175.812 174.600 0.013 0.000 1.342 309 S CA 0.005 58.220 58.200 0.025 0.000 1.005 309 S CB 0.228 63.446 63.200 0.029 0.000 0.909 309 S HN 1.240 nan 8.310 nan 0.000 0.555 310 I N 1.565 122.141 120.570 0.010 0.000 3.252 310 I HA -0.056 4.116 4.170 0.003 0.000 0.331 310 I C 0.695 176.832 176.117 0.035 0.000 1.237 310 I CA -0.528 60.785 61.300 0.021 0.000 1.436 310 I CB -1.188 36.810 38.000 -0.003 0.000 1.338 310 I HN 0.529 nan 8.210 nan 0.000 0.512 311 T N 5.783 120.377 114.554 0.067 0.000 2.716 311 T HA 0.205 4.557 4.350 0.003 0.000 0.335 311 T C -2.038 172.649 174.700 -0.022 0.000 1.081 311 T CA -0.780 61.324 62.100 0.006 0.000 1.073 311 T CB -0.022 68.817 68.868 -0.049 0.000 0.993 311 T HN 0.683 nan 8.240 nan 0.000 0.547 312 P HA 0.485 nan 4.420 nan 0.000 0.292 312 P C -1.343 175.672 177.300 -0.476 0.000 1.283 312 P CA -0.497 62.502 63.100 -0.168 0.000 0.835 312 P CB 0.750 32.380 31.700 -0.116 0.000 1.017 313 H N -0.297 118.783 119.070 0.018 0.000 2.961 313 H HA 0.432 4.990 4.556 0.003 0.000 0.371 313 H C 0.618 175.986 175.328 0.067 0.000 1.190 313 H CA -0.343 55.730 56.048 0.042 0.000 1.138 313 H CB 1.806 31.596 29.762 0.046 0.000 1.816 313 H HN 0.183 nan 8.280 nan 0.000 0.551 314 T N 0.066 114.733 114.554 0.189 0.000 3.056 314 T HA 0.153 4.505 4.350 0.003 0.000 0.243 314 T C 0.669 175.465 174.700 0.159 0.000 0.995 314 T CA 0.274 62.450 62.100 0.128 0.000 1.091 314 T CB 0.380 69.288 68.868 0.066 0.000 0.990 314 T HN 0.282 nan 8.240 nan 0.000 0.464 315 K N 0.842 121.350 120.400 0.180 0.000 2.918 315 K HA 0.626 4.947 4.320 0.003 0.000 0.318 315 K C -0.472 176.316 176.600 0.314 0.000 0.995 315 K CA -0.582 55.789 56.287 0.141 0.000 1.187 315 K CB 0.323 32.883 32.500 0.100 0.000 1.413 315 K HN 0.303 nan 8.250 nan 0.000 0.556 316 F N -1.818 118.135 119.950 0.006 0.000 2.192 316 F HA 0.024 4.553 4.527 0.003 0.000 0.318 316 F C -1.757 174.043 175.800 -0.001 0.000 0.996 316 F CA -1.043 56.947 58.000 -0.018 0.000 0.909 316 F CB -0.113 38.861 39.000 -0.044 0.000 4.114 316 F HN 0.541 nan 8.300 nan 0.000 0.147 317 E N 1.639 122.086 120.200 0.412 0.000 2.355 317 E HA 0.932 5.283 4.350 0.003 0.000 0.261 317 E C -1.378 175.460 176.600 0.396 0.000 0.943 317 E CA -0.756 55.748 56.400 0.173 0.000 0.806 317 E CB 2.354 32.125 29.700 0.119 0.000 1.286 317 E HN 1.557 nan 8.360 nan 0.000 0.424 318 A N 0.815 123.722 122.820 0.145 0.000 2.590 318 A HA 0.446 4.767 4.320 0.003 0.000 0.294 318 A C -1.456 176.090 177.584 -0.062 0.000 1.046 318 A CA -0.476 51.663 52.037 0.171 0.000 0.684 318 A CB 1.534 20.904 19.000 0.618 0.000 1.279 318 A HN 0.327 nan 8.150 nan 0.000 0.415 319 S N 0.647 116.299 115.700 -0.079 0.000 2.429 319 S HA 0.681 5.153 4.470 0.003 0.000 0.302 319 S C -0.561 173.984 174.600 -0.092 0.000 1.115 319 S CA -0.335 57.814 58.200 -0.085 0.000 1.095 319 S CB 0.329 63.497 63.200 -0.053 0.000 0.987 319 S HN 1.301 nan 8.310 nan 0.000 0.474 320 V N 5.184 125.066 119.914 -0.055 0.000 2.914 320 V HA 0.525 4.646 4.120 0.003 0.000 0.314 320 V C -1.238 174.964 176.094 0.181 0.000 1.084 320 V CA -0.929 61.409 62.300 0.063 0.000 0.963 320 V CB 1.812 33.659 31.823 0.040 0.000 1.025 320 V HN 0.864 nan 8.190 nan 0.000 0.432 321 Y N 3.761 124.130 120.300 0.115 0.000 2.338 321 Y HA 0.711 5.263 4.550 0.003 0.000 0.328 321 Y C -0.856 175.139 175.900 0.159 0.000 0.965 321 Y CA -1.060 57.106 58.100 0.111 0.000 1.208 321 Y CB 1.212 39.709 38.460 0.061 0.000 1.132 321 Y HN 0.503 nan 8.280 nan 0.000 0.469 322 I N 7.120 127.342 120.570 -0.579 0.000 2.352 322 I HA 0.181 4.353 4.170 0.003 0.000 0.290 322 I C -0.437 175.180 176.117 -0.834 0.000 1.036 322 I CA -0.379 60.694 61.300 -0.379 0.000 1.336 322 I CB 0.555 38.526 38.000 -0.048 0.000 1.407 322 I HN 0.519 nan 8.210 nan 0.000 0.497 323 L N 6.640 127.643 121.223 -0.368 0.000 2.461 323 L HA 0.165 4.507 4.340 0.003 0.000 0.272 323 L C 0.838 177.671 176.870 -0.062 0.000 1.197 323 L CA 0.146 54.935 54.840 -0.085 0.000 0.836 323 L CB -0.207 41.938 42.059 0.143 0.000 1.105 323 L HN 0.495 nan 8.230 nan 0.000 0.477 324 K N 1.524 121.947 120.400 0.039 0.000 2.149 324 K HA 0.071 4.392 4.320 0.003 0.000 0.245 324 K C 0.940 177.565 176.600 0.042 0.000 1.024 324 K CA -0.547 55.759 56.287 0.032 0.000 0.899 324 K CB 0.580 33.119 32.500 0.064 0.000 1.038 324 K HN 0.482 nan 8.250 nan 0.000 0.496 325 K N 1.681 122.106 120.400 0.042 0.000 2.147 325 K HA -0.236 4.085 4.320 0.003 0.000 0.205 325 K C 1.751 178.375 176.600 0.040 0.000 1.049 325 K CA 1.818 58.141 56.287 0.059 0.000 0.936 325 K CB 0.065 32.614 32.500 0.080 0.000 0.722 325 K HN 0.646 nan 8.250 nan 0.000 0.446 326 E N 0.741 120.956 120.200 0.025 0.000 2.273 326 E HA -0.202 4.150 4.350 0.003 0.000 0.198 326 E C 0.364 176.956 176.600 -0.013 0.000 1.002 326 E CA 1.375 57.774 56.400 -0.000 0.000 0.828 326 E CB 0.135 29.835 29.700 -0.002 0.000 0.747 326 E HN 0.492 nan 8.360 nan 0.000 0.491 327 E N -1.412 118.801 120.200 0.022 0.000 2.499 327 E HA 0.199 4.551 4.350 0.003 0.000 0.199 327 E C 0.594 177.227 176.600 0.056 0.000 1.016 327 E CA 0.244 56.659 56.400 0.025 0.000 0.933 327 E CB 1.105 30.851 29.700 0.076 0.000 1.050 327 E HN 0.378 nan 8.360 nan 0.000 0.462 328 G N 1.004 109.838 108.800 0.057 0.000 2.157 328 G HA2 -0.261 3.701 3.960 0.003 0.000 0.248 328 G HA3 -0.261 3.701 3.960 0.003 0.000 0.248 328 G C 0.615 175.560 174.900 0.075 0.000 0.979 328 G CA -0.226 44.920 45.100 0.078 0.000 0.650 328 G HN 0.497 nan 8.290 nan 0.000 0.529 329 G N -0.177 108.665 108.800 0.070 0.000 2.516 329 G HA2 0.621 4.583 3.960 0.003 0.000 0.276 329 G HA3 0.621 4.583 3.960 0.003 0.000 0.276 329 G C 0.590 175.528 174.900 0.063 0.000 1.390 329 G CA -0.118 45.020 45.100 0.062 0.000 1.050 329 G HN 0.893 nan 8.290 nan 0.000 0.519 330 R N -1.484 119.041 120.500 0.042 0.000 2.583 330 R HA 0.329 4.670 4.340 0.003 0.000 0.268 330 R C 0.607 176.903 176.300 -0.006 0.000 1.101 330 R CA -0.355 55.745 56.100 0.000 0.000 1.180 330 R CB 0.400 30.663 30.300 -0.061 0.000 1.128 330 R HN 0.781 nan 8.270 nan 0.000 0.568 331 H N -1.611 117.452 119.070 -0.010 0.000 2.755 331 H HA 0.131 4.688 4.556 0.003 0.000 0.273 331 H C -0.512 174.790 175.328 -0.044 0.000 1.055 331 H CA -0.076 55.958 56.048 -0.024 0.000 1.191 331 H CB 0.490 30.241 29.762 -0.018 0.000 1.536 331 H HN 0.636 nan 8.280 nan 0.000 0.529 332 T N -0.871 113.401 114.554 -0.470 0.000 2.841 332 T HA 0.587 4.939 4.350 0.003 0.000 0.283 332 T C 0.737 175.263 174.700 -0.291 0.000 1.000 332 T CA -0.364 61.547 62.100 -0.315 0.000 0.977 332 T CB 2.498 71.160 68.868 -0.343 0.000 0.979 332 T HN 0.310 nan 8.240 nan 0.000 0.446 333 G N 1.473 110.076 108.800 -0.328 0.000 2.631 333 G HA2 0.555 4.517 3.960 0.003 0.000 0.271 333 G HA3 0.555 4.517 3.960 0.003 0.000 0.271 333 G C -0.667 173.816 174.900 -0.695 0.000 1.302 333 G CA -0.646 44.134 45.100 -0.534 0.000 1.002 333 G HN 0.999 nan 8.290 nan 0.000 0.519 334 F N -2.936 116.472 119.950 -0.903 0.000 2.711 334 F HA 0.800 5.329 4.527 0.003 0.000 0.313 334 F C -1.402 173.682 175.800 -1.192 0.000 1.141 334 F CA -2.178 55.138 58.000 -1.139 0.000 0.941 334 F CB 1.142 39.534 39.000 -1.014 0.000 1.349 334 F HN 0.415 nan 8.300 nan 0.000 0.464 335 F N -1.705 118.277 119.950 0.053 0.000 2.790 335 F HA 0.717 5.245 4.527 0.003 0.000 0.337 335 F C 0.222 176.089 175.800 0.111 0.000 1.163 335 F CA -1.930 56.075 58.000 0.009 0.000 0.997 335 F CB 0.077 39.039 39.000 -0.063 0.000 1.437 335 F HN 0.566 nan 8.300 nan 0.000 0.512 336 T N 0.908 115.636 114.554 0.290 0.000 2.923 336 T HA 0.328 4.680 4.350 0.003 0.000 0.320 336 T C 1.009 175.819 174.700 0.183 0.000 1.074 336 T CA 1.963 64.168 62.100 0.175 0.000 1.131 336 T CB -0.247 68.682 68.868 0.102 0.000 1.058 336 T HN 1.366 nan 8.240 nan 0.000 0.535 337 G N 1.292 110.177 108.800 0.142 0.000 2.195 337 G HA2 -0.243 3.719 3.960 0.003 0.000 0.224 337 G HA3 -0.243 3.719 3.960 0.003 0.000 0.224 337 G C -0.059 174.939 174.900 0.163 0.000 0.990 337 G CA -0.179 44.993 45.100 0.120 0.000 0.639 337 G HN 0.775 nan 8.290 nan 0.000 0.514 338 Y N 3.428 123.723 120.300 -0.007 0.000 2.496 338 Y HA 0.537 5.089 4.550 0.003 0.000 0.334 338 Y C 0.920 176.736 175.900 -0.140 0.000 1.080 338 Y CA -1.016 57.017 58.100 -0.112 0.000 1.355 338 Y CB 0.326 38.635 38.460 -0.253 0.000 1.193 338 Y HN 0.226 nan 8.280 nan 0.000 0.523 339 R N 8.050 128.433 120.500 -0.195 0.000 2.664 339 R HA 0.292 4.633 4.340 0.003 0.000 0.281 339 R C -2.868 173.112 176.300 -0.532 0.000 1.383 339 R CA -1.639 54.281 56.100 -0.300 0.000 1.563 339 R CB 0.706 30.934 30.300 -0.120 0.000 1.131 339 R HN 0.449 nan 8.270 nan 0.000 0.599 340 P HA 0.104 nan 4.420 nan 0.000 0.298 340 P C -0.741 176.073 177.300 -0.809 0.000 1.314 340 P CA -0.648 61.903 63.100 -0.915 0.000 0.854 340 P CB 1.461 32.397 31.700 -1.273 0.000 1.019 341 Q N 2.716 122.176 119.800 -0.567 0.000 2.352 341 Q HA 0.268 4.610 4.340 0.003 0.000 0.260 341 Q C -0.824 174.773 176.000 -0.671 0.000 0.976 341 Q CA 0.186 55.669 55.803 -0.534 0.000 0.881 341 Q CB -0.062 28.384 28.738 -0.486 0.000 1.235 341 Q HN 0.335 nan 8.270 nan 0.000 0.419 342 F N 1.435 121.075 119.950 -0.516 0.000 2.421 342 F HA 0.327 4.856 4.527 0.003 0.000 0.337 342 F C -0.432 175.010 175.800 -0.597 0.000 1.105 342 F CA -0.918 56.774 58.000 -0.514 0.000 1.049 342 F CB 0.881 39.438 39.000 -0.738 0.000 1.139 342 F HN 0.353 nan 8.300 nan 0.000 0.479 343 Y N 2.878 123.134 120.300 -0.073 0.000 2.328 343 Y HA 0.406 4.958 4.550 0.003 0.000 0.337 343 Y C -0.448 175.631 175.900 0.298 0.000 1.008 343 Y CA -0.876 57.241 58.100 0.028 0.000 1.129 343 Y CB 0.742 39.250 38.460 0.081 0.000 1.185 343 Y HN 0.454 nan 8.280 nan 0.000 0.476 344 F N 5.378 125.437 119.950 0.183 0.000 2.552 344 F HA 0.271 4.800 4.527 0.002 0.000 0.369 344 F C 0.590 176.446 175.800 0.094 0.000 1.112 344 F CA -1.130 56.943 58.000 0.122 0.000 1.129 344 F CB 0.836 39.862 39.000 0.042 0.000 1.360 344 F HN 0.685 nan 8.300 nan 0.000 0.473 345 R N -1.224 119.442 120.500 0.277 0.000 3.374 345 R HA -0.366 3.975 4.340 0.003 0.000 0.294 345 R C 1.414 177.798 176.300 0.140 0.000 0.751 345 R CA 2.058 58.252 56.100 0.156 0.000 1.019 345 R CB -1.818 28.537 30.300 0.090 0.000 0.685 345 R HN 0.500 nan 8.270 nan 0.000 0.480 346 T N -0.146 114.476 114.554 0.113 0.000 2.577 346 T HA -0.046 4.306 4.350 0.003 0.000 0.241 346 T C 1.097 175.851 174.700 0.090 0.000 1.163 346 T CA 1.811 63.958 62.100 0.079 0.000 1.401 346 T CB -0.259 68.635 68.868 0.044 0.000 0.956 346 T HN 0.516 nan 8.240 nan 0.000 0.397 347 T N 1.327 115.922 114.554 0.067 0.000 2.770 347 T HA 0.397 4.748 4.350 0.003 0.000 0.281 347 T C -1.111 173.590 174.700 0.001 0.000 0.981 347 T CA -0.393 61.723 62.100 0.027 0.000 0.955 347 T CB 0.348 69.210 68.868 -0.010 0.000 1.060 347 T HN 0.735 nan 8.240 nan 0.000 0.531 348 D N 0.604 120.926 120.400 -0.129 0.000 2.787 348 D HA 0.455 5.097 4.640 0.003 0.000 0.246 348 D C -0.947 175.150 176.300 -0.338 0.000 1.150 348 D CA -0.666 53.112 54.000 -0.370 0.000 0.864 348 D CB 1.280 41.610 40.800 -0.784 0.000 1.481 348 D HN 0.410 nan 8.370 nan 0.000 0.509 349 V N -0.558 119.150 119.914 -0.344 0.000 2.588 349 V HA 0.586 4.707 4.120 0.003 0.000 0.304 349 V C 0.366 176.361 176.094 -0.166 0.000 1.042 349 V CA -0.818 61.344 62.300 -0.231 0.000 0.877 349 V CB 1.285 33.007 31.823 -0.168 0.000 0.996 349 V HN 0.570 nan 8.190 nan 0.000 0.425 350 T N 3.588 118.051 114.554 -0.152 0.000 2.916 350 T HA 0.540 4.891 4.350 0.003 0.000 0.303 350 T C 0.512 175.223 174.700 0.019 0.000 1.025 350 T CA 0.815 62.840 62.100 -0.125 0.000 1.142 350 T CB 0.825 69.605 68.868 -0.147 0.000 0.947 350 T HN 1.321 nan 8.240 nan 0.000 0.544 351 G N 0.802 109.705 108.800 0.171 0.000 2.571 351 G HA2 0.530 4.492 3.960 0.003 0.000 0.304 351 G HA3 0.530 4.492 3.960 0.003 0.000 0.304 351 G C -0.951 174.057 174.900 0.181 0.000 1.314 351 G CA -0.620 44.644 45.100 0.273 0.000 0.975 351 G HN 0.638 nan 8.290 nan 0.000 0.485 352 V N 2.546 122.501 119.914 0.069 0.000 2.299 352 V HA 0.123 4.244 4.120 0.003 0.000 0.255 352 V C 0.684 176.813 176.094 0.058 0.000 1.100 352 V CA -0.479 61.842 62.300 0.034 0.000 0.938 352 V CB 0.623 32.456 31.823 0.016 0.000 1.139 352 V HN 0.513 nan 8.190 nan 0.000 0.490 353 V N 6.803 126.768 119.914 0.085 0.000 2.694 353 V HA 0.123 4.244 4.120 0.003 0.000 0.306 353 V C 0.712 176.847 176.094 0.069 0.000 1.054 353 V CA 0.360 62.728 62.300 0.113 0.000 1.161 353 V CB 0.377 32.230 31.823 0.050 0.000 0.916 353 V HN 0.790 nan 8.190 nan 0.000 0.490 354 R N 4.922 125.466 120.500 0.074 0.000 2.472 354 R HA 0.428 4.769 4.340 0.003 0.000 0.294 354 R C -0.855 175.488 176.300 0.071 0.000 1.243 354 R CA -0.700 55.435 56.100 0.058 0.000 1.023 354 R CB 1.163 31.491 30.300 0.046 0.000 1.157 354 R HN 0.590 nan 8.270 nan 0.000 0.530 355 L N 3.422 124.658 121.223 0.022 0.000 2.503 355 L HA 0.044 4.386 4.340 0.003 0.000 0.287 355 L C -1.763 175.160 176.870 0.088 0.000 1.252 355 L CA -1.156 53.700 54.840 0.026 0.000 0.835 355 L CB 0.035 42.084 42.059 -0.017 0.000 1.099 355 L HN 0.177 nan 8.230 nan 0.000 0.516 356 P HA 0.026 nan 4.420 nan 0.000 0.269 356 P C -0.758 176.582 177.300 0.067 0.000 1.215 356 P CA -0.309 62.855 63.100 0.106 0.000 0.780 356 P CB 0.371 32.146 31.700 0.125 0.000 0.898 357 Q N 0.623 120.455 119.800 0.053 0.000 2.362 357 Q HA 0.157 4.499 4.340 0.003 0.000 0.210 357 Q C 1.302 177.321 176.000 0.033 0.000 0.924 357 Q CA 0.870 56.695 55.803 0.037 0.000 0.982 357 Q CB -0.926 27.831 28.738 0.031 0.000 1.028 357 Q HN 0.688 nan 8.270 nan 0.000 0.482 358 G N -1.099 107.724 108.800 0.039 0.000 2.714 358 G HA2 0.145 4.106 3.960 0.003 0.000 0.204 358 G HA3 0.145 4.106 3.960 0.003 0.000 0.204 358 G C 0.110 175.027 174.900 0.028 0.000 1.197 358 G CA 0.274 45.393 45.100 0.032 0.000 0.642 358 G HN 0.321 nan 8.290 nan 0.000 0.849 359 V N -0.281 119.654 119.914 0.036 0.000 2.881 359 V HA 0.670 4.791 4.120 0.003 0.000 0.303 359 V C 0.694 176.799 176.094 0.018 0.000 1.070 359 V CA 0.396 62.709 62.300 0.022 0.000 1.074 359 V CB 1.850 33.686 31.823 0.020 0.000 1.012 359 V HN 0.328 nan 8.190 nan 0.000 0.482 360 E N 2.120 122.330 120.200 0.016 0.000 2.367 360 E HA 0.378 4.729 4.350 0.003 0.000 0.204 360 E C 0.463 177.146 176.600 0.140 0.000 0.840 360 E CA 0.227 56.658 56.400 0.053 0.000 1.051 360 E CB 0.643 30.364 29.700 0.035 0.000 1.051 360 E HN 0.853 nan 8.360 nan 0.000 0.509 361 M N 1.333 120.953 119.600 0.033 0.000 2.150 361 M HA 0.316 4.798 4.480 0.003 0.000 0.255 361 M C -1.651 174.418 176.300 -0.385 0.000 0.963 361 M CA -0.606 54.635 55.300 -0.098 0.000 1.033 361 M CB 1.327 33.971 32.600 0.073 0.000 2.007 361 M HN -0.256 nan 8.290 nan 0.000 0.462 362 V N 5.553 125.055 119.914 -0.687 0.000 2.740 362 V HA 0.275 4.397 4.120 0.003 0.000 0.303 362 V C 0.438 176.045 176.094 -0.811 0.000 1.054 362 V CA 0.144 61.967 62.300 -0.796 0.000 1.106 362 V CB 0.801 31.896 31.823 -1.213 0.000 0.957 362 V HN 0.820 nan 8.190 nan 0.000 0.486 363 M N 4.608 123.931 119.600 -0.462 0.000 2.644 363 M HA 0.494 4.975 4.480 0.003 0.000 0.304 363 M C -2.852 173.322 176.300 -0.210 0.000 1.215 363 M CA -2.565 52.540 55.300 -0.325 0.000 0.871 363 M CB 1.720 34.194 32.600 -0.210 0.000 1.740 363 M HN 0.241 nan 8.290 nan 0.000 0.464 364 P HA 0.196 nan 4.420 nan 0.000 0.265 364 P C 0.815 178.063 177.300 -0.087 0.000 1.193 364 P CA 1.382 64.425 63.100 -0.094 0.000 0.765 364 P CB 0.525 32.195 31.700 -0.050 0.000 0.823 365 G N 2.618 111.350 108.800 -0.114 0.000 2.454 365 G HA2 -0.218 3.744 3.960 0.003 0.000 0.225 365 G HA3 -0.218 3.744 3.960 0.003 0.000 0.225 365 G C -0.131 174.736 174.900 -0.056 0.000 1.138 365 G CA -0.150 44.929 45.100 -0.036 0.000 0.667 365 G HN 0.531 nan 8.290 nan 0.000 0.512 366 D N 1.077 121.422 120.400 -0.092 0.000 2.506 366 D HA 0.366 5.008 4.640 0.003 0.000 0.234 366 D C 0.372 176.641 176.300 -0.051 0.000 1.143 366 D CA 0.567 54.535 54.000 -0.054 0.000 0.871 366 D CB 0.401 41.151 40.800 -0.085 0.000 1.190 366 D HN 0.561 nan 8.370 nan 0.000 0.459 367 N N 0.810 119.554 118.700 0.073 0.000 2.399 367 N HA 0.497 5.239 4.740 0.003 0.000 0.280 367 N C -1.263 174.327 175.510 0.135 0.000 1.008 367 N CA -0.585 52.565 53.050 0.166 0.000 0.894 367 N CB 1.193 39.847 38.487 0.279 0.000 1.273 367 N HN 0.140 nan 8.380 nan 0.000 0.486 368 V N 2.075 122.088 119.914 0.165 0.000 3.109 368 V HA 0.642 4.764 4.120 0.003 0.000 0.311 368 V C -0.886 175.299 176.094 0.153 0.000 1.389 368 V CA -0.103 62.307 62.300 0.182 0.000 1.034 368 V CB 2.180 34.162 31.823 0.264 0.000 1.105 368 V HN 0.676 nan 8.190 nan 0.000 0.477 369 T N 1.378 116.052 114.554 0.200 0.000 2.883 369 T HA 0.925 5.276 4.350 0.003 0.000 0.296 369 T C -1.321 173.549 174.700 0.283 0.000 1.117 369 T CA 0.207 62.355 62.100 0.080 0.000 1.006 369 T CB 1.759 70.674 68.868 0.078 0.000 1.191 369 T HN 1.279 nan 8.240 nan 0.000 0.508 370 F N -2.468 117.541 119.950 0.100 0.000 3.180 370 F HA 0.502 5.031 4.527 0.003 0.000 0.332 370 F C -1.228 174.580 175.800 0.014 0.000 1.054 370 F CA -1.347 56.697 58.000 0.072 0.000 0.840 370 F CB -0.007 39.057 39.000 0.107 0.000 1.788 370 F HN 0.538 nan 8.300 nan 0.000 0.435 371 T N 1.154 115.904 114.554 0.326 0.000 2.936 371 T HA 0.834 5.185 4.350 0.003 0.000 0.282 371 T C -0.893 173.787 174.700 -0.033 0.000 1.003 371 T CA -0.700 61.419 62.100 0.031 0.000 1.005 371 T CB 2.059 70.936 68.868 0.014 0.000 1.097 371 T HN 0.683 nan 8.240 nan 0.000 0.532 372 V N 0.707 120.363 119.914 -0.430 0.000 3.188 372 V HA 0.659 4.781 4.120 0.003 0.000 0.305 372 V C -1.157 174.705 176.094 -0.387 0.000 1.232 372 V CA -0.787 61.214 62.300 -0.499 0.000 1.043 372 V CB 2.378 33.503 31.823 -1.164 0.000 1.068 372 V HN 0.840 nan 8.190 nan 0.000 0.439 373 E N 2.476 122.545 120.200 -0.218 0.000 2.759 373 E HA 0.241 4.592 4.350 0.003 0.000 0.318 373 E C -1.590 174.981 176.600 -0.049 0.000 1.093 373 E CA -0.487 55.859 56.400 -0.090 0.000 0.762 373 E CB 1.093 30.769 29.700 -0.041 0.000 1.543 373 E HN 0.427 nan 8.360 nan 0.000 0.381 374 L N 4.381 125.579 121.223 -0.041 0.000 2.514 374 L HA 0.034 4.376 4.340 0.003 0.000 0.280 374 L C 2.104 178.967 176.870 -0.012 0.000 1.223 374 L CA 0.671 55.493 54.840 -0.029 0.000 0.864 374 L CB -0.121 41.921 42.059 -0.030 0.000 1.118 374 L HN 0.588 nan 8.230 nan 0.000 0.494 375 I N -0.980 119.577 120.570 -0.021 0.000 2.916 375 I HA -0.082 4.090 4.170 0.003 0.000 0.267 375 I C 0.884 176.989 176.117 -0.020 0.000 1.263 375 I CA 0.856 62.143 61.300 -0.022 0.000 1.471 375 I CB -0.323 37.656 38.000 -0.035 0.000 1.089 375 I HN 0.569 nan 8.210 nan 0.000 0.468 376 K N 0.356 120.744 120.400 -0.019 0.000 2.250 376 K HA 0.588 4.909 4.320 0.003 0.000 0.261 376 K C -2.779 173.822 176.600 0.002 0.000 1.047 376 K CA -1.670 54.609 56.287 -0.014 0.000 0.884 376 K CB 1.868 34.352 32.500 -0.026 0.000 1.476 376 K HN -0.216 nan 8.250 nan 0.000 0.445 377 P HA 0.501 nan 4.420 nan 0.000 0.285 377 P C -1.432 175.892 177.300 0.041 0.000 1.280 377 P CA -0.683 62.429 63.100 0.019 0.000 0.862 377 P CB 1.350 33.046 31.700 -0.006 0.000 1.153 378 V N -0.278 119.682 119.914 0.077 0.000 3.264 378 V HA 0.566 4.688 4.120 0.003 0.000 0.294 378 V C -1.076 175.092 176.094 0.124 0.000 1.429 378 V CA -1.036 61.335 62.300 0.118 0.000 1.053 378 V CB 2.252 34.204 31.823 0.214 0.000 1.128 378 V HN 0.614 nan 8.190 nan 0.000 0.452 379 A N 4.425 127.294 122.820 0.082 0.000 2.544 379 A HA 0.633 4.954 4.320 0.003 0.000 0.301 379 A C -0.685 176.869 177.584 -0.050 0.000 1.368 379 A CA 0.028 52.085 52.037 0.033 0.000 1.045 379 A CB -0.593 18.398 19.000 -0.015 0.000 1.129 379 A HN 0.505 nan 8.150 nan 0.000 0.540 380 L N 1.433 122.665 121.223 0.015 0.000 2.334 380 L HA 0.707 5.048 4.340 0.003 0.000 0.272 380 L C 0.360 177.094 176.870 -0.226 0.000 1.020 380 L CA -0.187 54.512 54.840 -0.235 0.000 0.812 380 L CB 1.346 43.152 42.059 -0.421 0.000 1.264 380 L HN 0.844 nan 8.230 nan 0.000 0.439 381 E N 0.933 120.966 120.200 -0.278 0.000 2.406 381 E HA 0.120 4.472 4.350 0.003 0.000 0.297 381 E C -1.139 175.342 176.600 -0.198 0.000 0.917 381 E CA -0.449 55.834 56.400 -0.195 0.000 0.795 381 E CB 1.403 31.020 29.700 -0.137 0.000 1.285 381 E HN 0.605 nan 8.360 nan 0.000 0.400 382 E N 1.781 121.885 120.200 -0.160 0.000 2.752 382 E HA 0.021 4.373 4.350 0.003 0.000 0.241 382 E C 0.710 177.236 176.600 -0.122 0.000 1.016 382 E CA 1.785 58.109 56.400 -0.128 0.000 0.952 382 E CB 0.205 29.855 29.700 -0.084 0.000 0.921 382 E HN 0.834 nan 8.360 nan 0.000 0.515 383 G N 3.461 112.174 108.800 -0.145 0.000 2.211 383 G HA2 -0.258 3.703 3.960 0.003 0.000 0.201 383 G HA3 -0.258 3.703 3.960 0.003 0.000 0.201 383 G C 0.284 175.082 174.900 -0.169 0.000 0.997 383 G CA -0.277 44.741 45.100 -0.138 0.000 0.652 383 G HN 0.549 nan 8.290 nan 0.000 0.500 384 L N 4.277 125.374 121.223 -0.211 0.000 2.505 384 L HA 0.262 4.604 4.340 0.003 0.000 0.275 384 L C 1.467 178.173 176.870 -0.275 0.000 1.264 384 L CA -0.813 53.879 54.840 -0.246 0.000 1.148 384 L CB -0.170 41.690 42.059 -0.332 0.000 1.377 384 L HN 0.354 nan 8.230 nan 0.000 0.442 385 R N 3.312 123.679 120.500 -0.223 0.000 2.583 385 R HA 0.086 4.427 4.340 0.003 0.000 0.274 385 R C -0.908 175.338 176.300 -0.091 0.000 0.998 385 R CA 0.114 56.068 56.100 -0.244 0.000 1.081 385 R CB -0.158 30.057 30.300 -0.142 0.000 0.940 385 R HN 0.393 nan 8.270 nan 0.000 0.413 386 F N -1.485 118.523 119.950 0.097 0.000 2.626 386 F HA 0.819 5.348 4.527 0.003 0.000 0.311 386 F C -1.268 174.712 175.800 0.300 0.000 1.088 386 F CA -1.950 56.218 58.000 0.279 0.000 0.949 386 F CB 1.053 40.428 39.000 0.625 0.000 1.322 386 F HN 0.765 nan 8.300 nan 0.000 0.461 387 A N 1.918 125.153 122.820 0.690 0.000 2.330 387 A HA 0.905 5.227 4.320 0.003 0.000 0.329 387 A C -1.055 176.810 177.584 0.468 0.000 1.135 387 A CA -0.929 51.388 52.037 0.466 0.000 0.817 387 A CB 0.996 20.118 19.000 0.204 0.000 1.269 387 A HN 0.765 nan 8.150 nan 0.000 0.469 388 I N 0.618 121.367 120.570 0.298 0.000 2.499 388 I HA 0.515 4.687 4.170 0.003 0.000 0.288 388 I C -0.378 175.788 176.117 0.082 0.000 1.048 388 I CA -0.377 61.006 61.300 0.139 0.000 1.062 388 I CB 2.058 40.062 38.000 0.008 0.000 1.238 388 I HN 0.696 nan 8.210 nan 0.000 0.426 389 R N 3.983 124.576 120.500 0.155 0.000 2.564 389 R HA 0.474 4.816 4.340 0.003 0.000 0.284 389 R C -1.209 175.103 176.300 0.020 0.000 1.031 389 R CA -0.753 55.423 56.100 0.126 0.000 0.904 389 R CB 2.998 33.405 30.300 0.178 0.000 1.199 389 R HN 0.498 nan 8.270 nan 0.000 0.443 390 E N 1.468 121.641 120.200 -0.045 0.000 2.317 390 E HA 0.294 4.646 4.350 0.003 0.000 0.270 390 E C -0.525 176.065 176.600 -0.016 0.000 0.885 390 E CA -0.592 55.752 56.400 -0.093 0.000 0.760 390 E CB 1.962 31.564 29.700 -0.163 0.000 1.227 390 E HN 0.753 nan 8.360 nan 0.000 0.434 391 G N 1.894 110.681 108.800 -0.021 0.000 2.696 391 G HA2 -0.088 3.874 3.960 0.003 0.000 0.342 391 G HA3 -0.088 3.874 3.960 0.003 0.000 0.342 391 G C 0.991 175.898 174.900 0.013 0.000 0.100 391 G CA 1.242 46.341 45.100 -0.001 0.000 1.213 391 G HN 1.160 nan 8.290 nan 0.000 0.552 392 G N 2.638 111.446 108.800 0.013 0.000 2.990 392 G HA2 -0.243 3.719 3.960 0.003 0.000 0.225 392 G HA3 -0.243 3.719 3.960 0.003 0.000 0.225 392 G C 0.809 175.723 174.900 0.023 0.000 1.304 392 G CA 1.600 46.709 45.100 0.015 0.000 0.816 392 G HN 2.040 nan 8.290 nan 0.000 0.528 393 R N 0.328 120.845 120.500 0.029 0.000 2.906 393 R HA 0.651 4.993 4.340 0.003 0.000 0.258 393 R C -0.840 175.474 176.300 0.024 0.000 1.156 393 R CA 0.222 56.339 56.100 0.029 0.000 0.996 393 R CB -0.112 30.212 30.300 0.041 0.000 1.259 393 R HN 0.206 nan 8.270 nan 0.000 0.462 394 T N 0.934 115.499 114.554 0.018 0.000 2.897 394 T HA 0.263 4.615 4.350 0.003 0.000 0.294 394 T C 1.090 175.815 174.700 0.042 0.000 1.004 394 T CA 0.039 62.148 62.100 0.015 0.000 1.106 394 T CB 1.148 70.022 68.868 0.009 0.000 0.949 394 T HN 0.511 nan 8.240 nan 0.000 0.520 395 V N 0.502 120.444 119.914 0.047 0.000 3.219 395 V HA 0.720 4.842 4.120 0.003 0.000 0.240 395 V C 0.577 176.720 176.094 0.080 0.000 1.222 395 V CA 0.927 63.264 62.300 0.061 0.000 1.181 395 V CB 0.034 31.888 31.823 0.051 0.000 0.941 395 V HN 0.991 nan 8.190 nan 0.000 0.471 396 G N -0.553 108.316 108.800 0.115 0.000 2.579 396 G HA2 0.747 4.709 3.960 0.003 0.000 0.292 396 G HA3 0.747 4.709 3.960 0.003 0.000 0.292 396 G C -1.239 173.807 174.900 0.242 0.000 1.484 396 G CA -0.153 45.039 45.100 0.153 0.000 0.813 396 G HN 0.993 nan 8.290 nan 0.000 0.515 397 A N -0.745 122.248 122.820 0.288 0.000 2.330 397 A HA 1.063 5.384 4.320 0.003 0.000 0.329 397 A C 0.394 178.114 177.584 0.226 0.000 1.135 397 A CA -0.035 52.166 52.037 0.274 0.000 0.817 397 A CB 1.917 21.038 19.000 0.201 0.000 1.269 397 A HN 2.359 nan 8.150 nan 0.000 0.469 398 G N -1.189 107.647 108.800 0.059 0.000 2.523 398 G HA2 0.590 4.552 3.960 0.003 0.000 0.291 398 G HA3 0.590 4.552 3.960 0.003 0.000 0.291 398 G C -1.483 172.860 174.900 -0.929 0.000 1.450 398 G CA -0.019 44.932 45.100 -0.248 0.000 0.790 398 G HN 1.320 nan 8.290 nan 0.000 0.496 399 V N -0.506 118.979 119.914 -0.716 0.000 2.815 399 V HA 0.565 4.686 4.120 0.003 0.000 0.314 399 V C 0.538 176.341 176.094 -0.484 0.000 1.064 399 V CA -0.956 60.932 62.300 -0.687 0.000 0.952 399 V CB 1.904 33.532 31.823 -0.325 0.000 1.020 399 V HN 0.708 nan 8.190 nan 0.000 0.439 400 V N 2.498 122.215 119.914 -0.327 0.000 2.054 400 V HA 0.001 4.122 4.120 0.003 0.000 0.243 400 V C 1.937 178.003 176.094 -0.046 0.000 1.480 400 V CA 0.764 63.017 62.300 -0.078 0.000 1.440 400 V CB -0.892 30.778 31.823 -0.255 0.000 1.489 400 V HN 1.192 nan 8.190 nan 0.000 0.502 401 T N -0.145 114.413 114.554 0.007 0.000 2.896 401 T HA -0.194 4.157 4.350 0.003 0.000 0.270 401 T C 0.695 175.403 174.700 0.014 0.000 1.104 401 T CA 1.792 63.892 62.100 -0.001 0.000 1.115 401 T CB 0.383 69.258 68.868 0.011 0.000 0.843 401 T HN 0.659 nan 8.240 nan 0.000 0.523 402 K N -1.170 119.257 120.400 0.046 0.000 2.410 402 K HA 0.671 4.993 4.320 0.003 0.000 0.261 402 K C -2.019 174.597 176.600 0.028 0.000 0.847 402 K CA -0.937 55.367 56.287 0.029 0.000 0.673 402 K CB 0.738 33.269 32.500 0.051 0.000 1.377 402 K HN 0.113 nan 8.250 nan 0.000 0.330 403 I N 1.489 122.075 120.570 0.027 0.000 2.882 403 I HA 0.208 4.379 4.170 0.003 0.000 0.298 403 I C -0.428 175.730 176.117 0.069 0.000 1.462 403 I CA -0.639 60.665 61.300 0.007 0.000 1.000 403 I CB 2.317 40.184 38.000 -0.221 0.000 1.340 403 I HN 0.586 nan 8.210 nan 0.000 0.462 404 L N 2.491 123.788 121.223 0.123 0.000 3.128 404 L HA 0.505 4.846 4.340 0.003 0.000 0.277 404 L C 0.155 177.108 176.870 0.139 0.000 1.171 404 L CA 0.099 55.008 54.840 0.115 0.000 1.008 404 L CB 1.003 43.118 42.059 0.093 0.000 1.442 404 L HN 0.668 nan 8.230 nan 0.000 0.584 405 E N 0.000 120.333 120.200 0.222 0.000 2.725 405 E HA 0.000 4.352 4.350 0.003 0.000 0.291 405 E CA 0.000 56.510 56.400 0.184 0.000 0.976 405 E CB 0.000 29.761 29.700 0.101 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440