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 2pxh_1_A DATA FIRST_RESID 2 DATA SEQUENCE DEFEMIKRNT SEIISEEELR EVLKKDEKSA GIGFEPSGKI HLGHYLQIKK DATA SEQUENCE MIDLQNAGFD IIIYLADLAA YLNQKGELDE IRKIGDYNKK VFEAMGLKAK DATA SEQUENCE YVYGSEFQLD KDYTLNVYRL ALKTTLKRAR RSMELIARED ENPKVAEVIY DATA SEQUENCE PIMEVNGWHY SGVDVAVGGM EQRKIHMLAR ELLPKKVVCI HNPVLTGLDG DATA SEQUENCE EGKMSSSKGN FIAVDDSPEE IRAKIKKAYC PAGVVEGNPI MEIAKYFLEY DATA SEQUENCE PLTIKRPEKF GGDLTVNSYE ELESLFKNKE LHPMDLKNAV AEELIKILEP DATA SEQUENCE IRKRLL 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.358 176.300 0.097 0.000 2.045 2 D CA 0.000 54.048 54.000 0.079 0.000 0.868 2 D CB 0.000 40.850 40.800 0.083 0.000 0.688 3 E N -0.675 119.589 120.200 0.107 0.000 2.047 3 E HA -0.052 4.295 4.350 -0.005 0.000 0.191 3 E C 1.750 178.424 176.600 0.123 0.000 0.987 3 E CA 0.935 57.399 56.400 0.107 0.000 0.799 3 E CB -0.204 29.566 29.700 0.118 0.000 0.752 3 E HN 0.358 nan 8.360 nan 0.000 0.449 4 F N 2.501 122.468 119.950 0.029 0.000 2.065 4 F HA -0.274 4.250 4.527 -0.005 0.000 0.298 4 F C 2.217 178.018 175.800 0.001 0.000 1.112 4 F CA 1.626 59.637 58.000 0.018 0.000 1.212 4 F CB 0.100 39.107 39.000 0.013 0.000 0.975 4 F HN -0.104 nan 8.300 nan 0.000 0.476 5 E N 0.190 120.507 120.200 0.195 0.000 2.110 5 E HA -0.212 4.135 4.350 -0.005 0.000 0.193 5 E C 2.354 178.925 176.600 -0.048 0.000 0.988 5 E CA 1.510 57.952 56.400 0.069 0.000 0.804 5 E CB -0.499 29.281 29.700 0.133 0.000 0.745 5 E HN 0.547 nan 8.360 nan 0.000 0.458 6 M N -0.071 119.514 119.600 -0.024 0.000 2.132 6 M HA -0.108 4.369 4.480 -0.005 0.000 0.263 6 M C 2.375 178.616 176.300 -0.099 0.000 1.065 6 M CA 1.160 56.435 55.300 -0.041 0.000 1.122 6 M CB -0.301 32.295 32.600 -0.006 0.000 1.365 6 M HN 0.054 nan 8.290 nan 0.000 0.411 7 I N 0.061 120.544 120.570 -0.145 0.000 2.226 7 I HA -0.300 3.866 4.170 -0.005 0.000 0.245 7 I C 2.523 178.472 176.117 -0.279 0.000 1.100 7 I CA 1.321 62.488 61.300 -0.221 0.000 1.374 7 I CB -0.373 37.476 38.000 -0.252 0.000 1.057 7 I HN 0.274 nan 8.210 nan 0.000 0.413 8 K N 1.380 121.556 120.400 -0.373 0.000 2.288 8 K HA -0.118 4.199 4.320 -0.005 0.000 0.201 8 K C 1.227 177.718 176.600 -0.181 0.000 1.048 8 K CA 0.221 56.297 56.287 -0.352 0.000 0.956 8 K CB 0.029 32.240 32.500 -0.483 0.000 0.746 8 K HN 0.068 nan 8.250 nan 0.000 0.461 9 R N 1.582 122.002 120.500 -0.134 0.000 2.486 9 R HA -0.123 4.213 4.340 -0.005 0.000 0.303 9 R C -0.511 175.752 176.300 -0.062 0.000 0.958 9 R CA 0.639 56.694 56.100 -0.076 0.000 1.077 9 R CB -0.021 30.243 30.300 -0.060 0.000 0.921 9 R HN 0.347 nan 8.270 nan 0.000 0.406 10 N N 0.993 119.682 118.700 -0.019 0.000 2.800 10 N HA -0.165 4.571 4.740 -0.005 0.000 0.250 10 N C -0.688 174.833 175.510 0.018 0.000 1.078 10 N CA 1.740 54.830 53.050 0.067 0.000 0.804 10 N CB -1.316 37.239 38.487 0.114 0.000 1.135 10 N HN 0.840 nan 8.380 nan 0.000 0.565 11 T N -4.429 110.100 114.554 -0.042 0.000 2.899 11 T HA 0.471 4.817 4.350 -0.005 0.000 0.284 11 T C 1.227 175.913 174.700 -0.024 0.000 1.004 11 T CA 0.083 62.144 62.100 -0.065 0.000 1.043 11 T CB 2.222 71.025 68.868 -0.109 0.000 1.013 11 T HN 0.003 nan 8.240 nan 0.000 0.518 12 S N 0.372 116.063 115.700 -0.015 0.000 2.406 12 S HA 0.092 4.559 4.470 -0.005 0.000 0.224 12 S C 0.481 175.094 174.600 0.022 0.000 1.030 12 S CA 0.575 58.785 58.200 0.016 0.000 0.958 12 S CB -0.540 62.673 63.200 0.022 0.000 0.811 12 S HN 0.936 nan 8.310 nan 0.000 0.489 13 E N -0.695 119.512 120.200 0.011 0.000 2.388 13 E HA 0.369 4.716 4.350 -0.005 0.000 0.280 13 E C -1.738 174.805 176.600 -0.095 0.000 1.019 13 E CA -0.789 55.606 56.400 -0.008 0.000 0.806 13 E CB 0.603 30.332 29.700 0.048 0.000 1.246 13 E HN 0.231 nan 8.360 nan 0.000 0.443 14 I N 2.750 123.261 120.570 -0.099 0.000 2.410 14 I HA 0.336 4.503 4.170 -0.005 0.000 0.286 14 I C -0.382 175.676 176.117 -0.099 0.000 1.009 14 I CA -1.044 60.170 61.300 -0.142 0.000 1.111 14 I CB 1.444 39.368 38.000 -0.126 0.000 1.262 14 I HN 0.458 nan 8.210 nan 0.000 0.443 15 I N 5.295 125.772 120.570 -0.156 0.000 2.304 15 I HA 0.107 4.274 4.170 -0.005 0.000 0.291 15 I C 0.904 176.977 176.117 -0.073 0.000 1.018 15 I CA -0.189 61.054 61.300 -0.096 0.000 1.260 15 I CB 1.216 39.156 38.000 -0.100 0.000 1.390 15 I HN 0.735 nan 8.210 nan 0.000 0.475 16 S N 5.044 120.728 115.700 -0.027 0.000 4.466 16 S HA -0.199 4.267 4.470 -0.005 0.000 0.529 16 S C 1.241 175.870 174.600 0.049 0.000 1.031 16 S CA 0.674 58.879 58.200 0.008 0.000 0.906 16 S CB 0.025 63.230 63.200 0.008 0.000 1.279 16 S HN 0.708 nan 8.310 nan 0.000 0.417 17 E N 3.478 123.740 120.200 0.102 0.000 2.118 17 E HA -0.212 4.135 4.350 -0.005 0.000 0.195 17 E C 1.805 178.492 176.600 0.146 0.000 0.992 17 E CA 1.878 58.423 56.400 0.243 0.000 0.804 17 E CB -0.129 29.752 29.700 0.302 0.000 0.741 17 E HN 0.883 nan 8.360 nan 0.000 0.458 18 E N 0.961 121.191 120.200 0.050 0.000 2.077 18 E HA -0.179 4.168 4.350 -0.005 0.000 0.193 18 E C 1.817 178.431 176.600 0.024 0.000 0.989 18 E CA 1.141 57.546 56.400 0.008 0.000 0.800 18 E CB -0.078 29.618 29.700 -0.007 0.000 0.746 18 E HN 0.324 nan 8.360 nan 0.000 0.452 19 E N 0.048 120.266 120.200 0.031 0.000 2.072 19 E HA -0.146 4.200 4.350 -0.005 0.000 0.191 19 E C 1.992 178.624 176.600 0.054 0.000 0.985 19 E CA 0.654 57.070 56.400 0.026 0.000 0.801 19 E CB -0.123 29.581 29.700 0.006 0.000 0.750 19 E HN 0.105 nan 8.360 nan 0.000 0.452 20 L N 1.492 122.770 121.223 0.092 0.000 2.083 20 L HA -0.155 4.182 4.340 -0.005 0.000 0.209 20 L C 2.108 179.087 176.870 0.182 0.000 1.083 20 L CA 1.652 56.579 54.840 0.145 0.000 0.752 20 L CB -0.140 42.021 42.059 0.170 0.000 0.899 20 L HN -0.072 nan 8.230 nan 0.000 0.433 21 R N -0.462 120.134 120.500 0.160 0.000 2.091 21 R HA -0.169 4.168 4.340 -0.005 0.000 0.238 21 R C 2.200 178.526 176.300 0.043 0.000 1.136 21 R CA 1.685 57.834 56.100 0.081 0.000 0.959 21 R CB -0.411 29.864 30.300 -0.042 0.000 0.856 21 R HN 0.541 nan 8.270 nan 0.000 0.437 22 E N 0.201 120.418 120.200 0.029 0.000 2.058 22 E HA -0.179 4.168 4.350 -0.005 0.000 0.194 22 E C 2.069 178.676 176.600 0.013 0.000 0.997 22 E CA 1.516 57.922 56.400 0.012 0.000 0.801 22 E CB 0.006 29.709 29.700 0.005 0.000 0.746 22 E HN 0.111 nan 8.360 nan 0.000 0.450 23 V N 1.493 121.430 119.914 0.038 0.000 2.332 23 V HA -0.257 3.860 4.120 -0.005 0.000 0.248 23 V C 2.324 178.407 176.094 -0.018 0.000 1.055 23 V CA 1.426 63.742 62.300 0.027 0.000 1.038 23 V CB -0.403 31.483 31.823 0.106 0.000 0.651 23 V HN 0.284 nan 8.190 nan 0.000 0.450 24 L N -0.594 120.657 121.223 0.046 0.000 2.362 24 L HA -0.141 4.196 4.340 -0.005 0.000 0.219 24 L C 2.377 179.230 176.870 -0.028 0.000 1.134 24 L CA 1.229 56.081 54.840 0.020 0.000 0.807 24 L CB -0.505 41.628 42.059 0.124 0.000 0.927 24 L HN 0.323 nan 8.230 nan 0.000 0.447 25 K N 0.124 120.510 120.400 -0.023 0.000 2.288 25 K HA -0.052 4.265 4.320 -0.005 0.000 0.201 25 K C 0.478 177.044 176.600 -0.058 0.000 1.048 25 K CA 0.604 56.871 56.287 -0.034 0.000 0.956 25 K CB 0.047 32.532 32.500 -0.025 0.000 0.746 25 K HN 0.241 nan 8.250 nan 0.000 0.461 26 K N 1.116 121.466 120.400 -0.083 0.000 2.237 26 K HA 0.011 4.328 4.320 -0.005 0.000 0.270 26 K C 0.196 176.719 176.600 -0.129 0.000 1.015 26 K CA -0.334 55.893 56.287 -0.099 0.000 0.949 26 K CB 0.926 33.356 32.500 -0.116 0.000 0.976 26 K HN -0.087 nan 8.250 nan 0.000 0.472 27 D N 1.476 121.813 120.400 -0.105 0.000 2.120 27 D HA -0.081 4.556 4.640 -0.005 0.000 0.202 27 D C -0.148 176.070 176.300 -0.137 0.000 0.972 27 D CA 1.308 55.243 54.000 -0.108 0.000 0.837 27 D CB 0.335 41.091 40.800 -0.073 0.000 0.989 27 D HN 0.442 nan 8.370 nan 0.000 0.469 28 E N 1.806 121.932 120.200 -0.123 0.000 2.109 28 E HA 0.275 4.621 4.350 -0.005 0.000 0.278 28 E C 0.112 176.614 176.600 -0.163 0.000 0.954 28 E CA -0.261 56.065 56.400 -0.123 0.000 0.779 28 E CB 1.532 31.185 29.700 -0.079 0.000 1.093 28 E HN 0.290 nan 8.360 nan 0.000 0.401 29 K N -0.194 120.064 120.400 -0.236 0.000 2.502 29 K HA 0.596 4.912 4.320 -0.005 0.000 0.257 29 K C -0.727 175.793 176.600 -0.134 0.000 0.938 29 K CA -0.887 55.225 56.287 -0.291 0.000 0.819 29 K CB 1.839 33.919 32.500 -0.701 0.000 1.333 29 K HN 0.380 nan 8.250 nan 0.000 0.434 30 S N 0.193 115.949 115.700 0.093 0.000 2.570 30 S HA 0.854 5.320 4.470 -0.005 0.000 0.286 30 S C -1.012 173.791 174.600 0.338 0.000 1.099 30 S CA -0.898 57.433 58.200 0.218 0.000 0.913 30 S CB 1.940 65.198 63.200 0.097 0.000 1.085 30 S HN 0.911 nan 8.310 nan 0.000 0.480 31 A N 0.986 123.954 122.820 0.247 0.000 2.386 31 A HA 0.956 5.272 4.320 -0.005 0.000 0.311 31 A C 0.039 177.672 177.584 0.083 0.000 1.068 31 A CA -0.499 51.587 52.037 0.083 0.000 0.743 31 A CB 1.402 20.291 19.000 -0.185 0.000 1.258 31 A HN 1.538 nan 8.150 nan 0.000 0.429 32 G N -0.132 108.773 108.800 0.174 0.000 2.533 32 G HA2 0.677 4.634 3.960 -0.005 0.000 0.304 32 G HA3 0.677 4.634 3.960 -0.005 0.000 0.304 32 G C -1.287 173.818 174.900 0.341 0.000 1.263 32 G CA -0.517 44.759 45.100 0.293 0.000 0.964 32 G HN 1.130 nan 8.290 nan 0.000 0.479 33 I N -0.360 120.335 120.570 0.209 0.000 2.913 33 I HA 0.800 4.967 4.170 -0.005 0.000 0.302 33 I C -0.193 175.888 176.117 -0.060 0.000 1.246 33 I CA -0.786 60.566 61.300 0.087 0.000 1.010 33 I CB 2.397 40.264 38.000 -0.222 0.000 1.259 33 I HN 0.826 nan 8.210 nan 0.000 0.434 34 G N 4.354 113.041 108.800 -0.187 0.000 2.563 34 G HA2 0.725 4.682 3.960 -0.005 0.000 0.302 34 G HA3 0.725 4.682 3.960 -0.005 0.000 0.302 34 G C -2.018 172.682 174.900 -0.334 0.000 1.301 34 G CA -0.462 44.539 45.100 -0.165 0.000 0.965 34 G HN 0.395 nan 8.290 nan 0.000 0.480 35 F N 0.054 120.116 119.950 0.185 0.000 2.547 35 F HA 0.354 4.878 4.527 -0.005 0.000 0.316 35 F C 0.446 176.359 175.800 0.188 0.000 1.121 35 F CA -0.847 57.285 58.000 0.219 0.000 0.911 35 F CB 2.472 41.654 39.000 0.302 0.000 1.179 35 F HN 0.342 nan 8.300 nan 0.000 0.443 36 E N 3.975 124.395 120.200 0.366 0.000 2.417 36 E HA 0.097 4.443 4.350 -0.005 0.000 0.261 36 E C -2.280 174.481 176.600 0.267 0.000 1.000 36 E CA -1.599 54.969 56.400 0.281 0.000 0.919 36 E CB 0.191 30.056 29.700 0.274 0.000 0.955 36 E HN 0.177 nan 8.360 nan 0.000 0.455 37 P HA -0.056 nan 4.420 nan 0.000 0.266 37 P C -0.842 176.519 177.300 0.102 0.000 1.195 37 P CA 0.291 63.468 63.100 0.129 0.000 0.768 37 P CB 0.755 32.530 31.700 0.124 0.000 0.838 38 S N 1.303 117.014 115.700 0.018 0.000 2.532 38 S HA 0.517 4.984 4.470 -0.005 0.000 0.299 38 S C 1.518 176.130 174.600 0.020 0.000 1.105 38 S CA -0.291 57.924 58.200 0.025 0.000 1.018 38 S CB 0.808 63.990 63.200 -0.030 0.000 1.021 38 S HN 0.517 nan 8.310 nan 0.000 0.483 39 G N 3.550 112.391 108.800 0.068 0.000 2.448 39 G HA2 -0.001 3.955 3.960 -0.005 0.000 0.219 39 G HA3 -0.001 3.955 3.960 -0.005 0.000 0.219 39 G C 0.296 175.272 174.900 0.126 0.000 1.127 39 G CA 0.896 46.049 45.100 0.088 0.000 0.766 39 G HN 0.494 nan 8.290 nan 0.000 0.552 40 K N 0.012 120.446 120.400 0.057 0.000 2.378 40 K HA 0.461 4.778 4.320 -0.005 0.000 0.252 40 K C -1.081 175.406 176.600 -0.188 0.000 0.931 40 K CA -0.802 55.494 56.287 0.015 0.000 0.794 40 K CB 2.372 34.906 32.500 0.058 0.000 1.181 40 K HN -0.142 nan 8.250 nan 0.000 0.425 41 I N 4.458 124.880 120.570 -0.247 0.000 2.321 41 I HA 0.203 4.370 4.170 -0.005 0.000 0.291 41 I C 0.474 176.504 176.117 -0.144 0.000 0.998 41 I CA -0.437 60.605 61.300 -0.430 0.000 1.227 41 I CB 0.537 38.196 38.000 -0.567 0.000 1.368 41 I HN 0.686 nan 8.210 nan 0.000 0.466 42 H N 4.818 123.973 119.070 0.141 0.000 2.960 42 H HA 0.556 5.109 4.556 -0.005 0.000 0.302 42 H C 0.584 175.981 175.328 0.116 0.000 1.515 42 H CA -0.924 55.136 56.048 0.021 0.000 1.431 42 H CB 0.743 30.369 29.762 -0.226 0.000 1.890 42 H HN 0.312 nan 8.280 nan 0.000 0.762 43 L N -0.234 121.191 121.223 0.337 0.000 2.201 43 L HA -0.032 4.305 4.340 -0.005 0.000 0.212 43 L C 2.478 179.601 176.870 0.421 0.000 1.105 43 L CA 1.334 56.311 54.840 0.229 0.000 0.775 43 L CB -0.797 41.251 42.059 -0.019 0.000 0.913 43 L HN 0.975 nan 8.230 nan 0.000 0.440 44 G N -0.477 108.625 108.800 0.503 0.000 2.491 44 G HA2 -0.307 3.649 3.960 -0.005 0.000 0.218 44 G HA3 -0.307 3.649 3.960 -0.005 0.000 0.218 44 G C 1.166 176.114 174.900 0.080 0.000 1.180 44 G CA 1.057 46.327 45.100 0.282 0.000 0.774 44 G HN 0.421 nan 8.290 nan 0.000 0.562 45 H N -1.672 117.363 119.070 -0.058 0.000 2.319 45 H HA -0.096 4.458 4.556 -0.003 0.000 0.299 45 H C 2.162 177.547 175.328 0.095 0.000 1.092 45 H CA 1.738 57.717 56.048 -0.115 0.000 1.302 45 H CB -0.323 29.237 29.762 -0.337 0.000 1.373 45 H HN 0.480 nan 8.280 nan 0.000 0.497 46 Y N 0.409 120.810 120.300 0.168 0.000 2.181 46 Y HA -0.253 4.295 4.550 -0.004 0.000 0.288 46 Y C 2.379 178.431 175.900 0.254 0.000 1.146 46 Y CA 0.472 58.691 58.100 0.198 0.000 1.164 46 Y CB -0.058 38.517 38.460 0.191 0.000 0.982 46 Y HN 0.182 nan 8.280 nan 0.000 0.515 47 L N 0.793 122.193 121.223 0.295 0.000 2.043 47 L HA -0.316 4.021 4.340 -0.005 0.000 0.212 47 L C 2.221 179.063 176.870 -0.048 0.000 1.075 47 L CA 1.913 56.763 54.840 0.017 0.000 0.752 47 L CB -0.598 41.443 42.059 -0.032 0.000 0.891 47 L HN 0.327 nan 8.230 nan 0.000 0.432 48 Q N -0.792 119.044 119.800 0.059 0.000 2.137 48 Q HA -0.079 4.258 4.340 -0.005 0.000 0.198 48 Q C 2.287 178.314 176.000 0.046 0.000 0.960 48 Q CA 1.116 56.959 55.803 0.067 0.000 0.847 48 Q CB -0.186 28.684 28.738 0.220 0.000 0.915 48 Q HN 0.509 nan 8.270 nan 0.000 0.448 49 I N 1.486 122.099 120.570 0.072 0.000 2.252 49 I HA -0.213 3.954 4.170 -0.005 0.000 0.245 49 I C 2.143 178.254 176.117 -0.009 0.000 1.102 49 I CA 1.161 62.477 61.300 0.026 0.000 1.385 49 I CB -0.740 37.301 38.000 0.069 0.000 1.064 49 I HN 0.190 nan 8.210 nan 0.000 0.414 50 K N 0.827 121.176 120.400 -0.084 0.000 2.044 50 K HA -0.266 4.050 4.320 -0.005 0.000 0.210 50 K C 2.145 178.678 176.600 -0.111 0.000 1.049 50 K CA 1.824 58.019 56.287 -0.154 0.000 0.927 50 K CB -0.143 32.171 32.500 -0.310 0.000 0.713 50 K HN -0.002 nan 8.250 nan 0.000 0.443 51 K N 0.507 120.839 120.400 -0.114 0.000 2.097 51 K HA -0.060 4.256 4.320 -0.005 0.000 0.205 51 K C 1.901 178.428 176.600 -0.122 0.000 1.050 51 K CA 1.319 57.533 56.287 -0.121 0.000 0.938 51 K CB -0.017 32.407 32.500 -0.127 0.000 0.718 51 K HN -0.021 nan 8.250 nan 0.000 0.442 52 M N 0.358 119.901 119.600 -0.095 0.000 2.108 52 M HA -0.106 4.371 4.480 -0.005 0.000 0.261 52 M C 2.137 178.391 176.300 -0.076 0.000 1.066 52 M CA 1.484 56.724 55.300 -0.100 0.000 1.107 52 M CB -0.859 31.694 32.600 -0.078 0.000 1.356 52 M HN 0.143 nan 8.290 nan 0.000 0.406 53 I N 0.155 120.698 120.570 -0.045 0.000 2.226 53 I HA -0.307 3.859 4.170 -0.005 0.000 0.245 53 I C 2.004 178.106 176.117 -0.026 0.000 1.100 53 I CA 1.101 62.391 61.300 -0.016 0.000 1.374 53 I CB -0.587 37.419 38.000 0.009 0.000 1.057 53 I HN 0.235 nan 8.210 nan 0.000 0.413 54 D N 1.006 121.372 120.400 -0.056 0.000 2.116 54 D HA -0.178 4.458 4.640 -0.005 0.000 0.193 54 D C 2.322 178.588 176.300 -0.058 0.000 0.998 54 D CA 1.443 55.407 54.000 -0.059 0.000 0.836 54 D CB -0.372 40.370 40.800 -0.096 0.000 0.951 54 D HN 0.289 nan 8.370 nan 0.000 0.449 55 L N 0.430 121.575 121.223 -0.130 0.000 2.046 55 L HA -0.189 4.148 4.340 -0.005 0.000 0.208 55 L C 2.683 179.597 176.870 0.073 0.000 1.077 55 L CA 1.098 55.826 54.840 -0.187 0.000 0.747 55 L CB -0.424 41.328 42.059 -0.512 0.000 0.896 55 L HN 0.041 nan 8.230 nan 0.000 0.432 56 Q N 0.180 120.003 119.800 0.039 0.000 2.096 56 Q HA -0.237 4.100 4.340 -0.005 0.000 0.204 56 Q C 1.943 177.993 176.000 0.083 0.000 0.982 56 Q CA 1.768 57.618 55.803 0.080 0.000 0.850 56 Q CB 0.046 28.804 28.738 0.034 0.000 0.901 56 Q HN 0.486 nan 8.270 nan 0.000 0.422 57 N N 0.068 118.803 118.700 0.058 0.000 2.289 57 N HA -0.117 4.619 4.740 -0.005 0.000 0.184 57 N C 0.936 176.491 175.510 0.075 0.000 1.016 57 N CA 1.219 54.301 53.050 0.054 0.000 0.872 57 N CB -0.180 38.328 38.487 0.035 0.000 0.973 57 N HN 0.296 nan 8.380 nan 0.000 0.433 58 A N -0.495 122.401 122.820 0.126 0.000 2.337 58 A HA 0.488 4.805 4.320 -0.005 0.000 0.227 58 A C 1.353 179.040 177.584 0.172 0.000 1.259 58 A CA 0.536 52.675 52.037 0.170 0.000 0.870 58 A CB -0.279 18.860 19.000 0.232 0.000 0.927 58 A HN 0.285 nan 8.150 nan 0.000 0.497 59 G N -1.832 107.045 108.800 0.129 0.000 2.144 59 G HA2 -0.215 3.741 3.960 -0.005 0.000 0.218 59 G HA3 -0.215 3.741 3.960 -0.005 0.000 0.218 59 G C -0.119 174.760 174.900 -0.034 0.000 0.988 59 G CA -0.155 44.955 45.100 0.016 0.000 0.659 59 G HN 0.276 nan 8.290 nan 0.000 0.522 60 F N 2.212 122.149 119.950 -0.022 0.000 2.412 60 F HA 0.396 4.919 4.527 -0.006 0.000 0.348 60 F C 0.798 176.578 175.800 -0.034 0.000 1.102 60 F CA -0.630 57.353 58.000 -0.028 0.000 1.196 60 F CB 0.766 39.746 39.000 -0.034 0.000 1.144 60 F HN -0.027 nan 8.300 nan 0.000 0.541 61 D N 3.994 124.459 120.400 0.109 0.000 2.350 61 D HA 0.188 4.824 4.640 -0.005 0.000 0.249 61 D C -0.088 176.248 176.300 0.061 0.000 1.119 61 D CA 0.227 54.260 54.000 0.054 0.000 0.886 61 D CB 1.359 42.165 40.800 0.010 0.000 1.195 61 D HN 0.065 nan 8.370 nan 0.000 0.437 62 I N 3.015 123.579 120.570 -0.011 0.000 2.404 62 I HA 0.393 4.560 4.170 -0.005 0.000 0.293 62 I C 0.369 176.390 176.117 -0.160 0.000 0.992 62 I CA -0.683 60.579 61.300 -0.064 0.000 1.149 62 I CB 1.285 39.228 38.000 -0.094 0.000 1.315 62 I HN 0.174 nan 8.210 nan 0.000 0.446 63 I N 6.056 126.517 120.570 -0.182 0.000 2.465 63 I HA 0.442 4.609 4.170 -0.005 0.000 0.291 63 I C -0.615 175.257 176.117 -0.409 0.000 1.014 63 I CA -0.676 60.413 61.300 -0.352 0.000 1.093 63 I CB 2.396 40.172 38.000 -0.374 0.000 1.267 63 I HN 0.175 nan 8.210 nan 0.000 0.431 64 I N 5.963 126.220 120.570 -0.523 0.000 2.362 64 I HA 0.283 4.450 4.170 -0.005 0.000 0.289 64 I C -0.689 175.214 176.117 -0.358 0.000 0.994 64 I CA -0.762 60.340 61.300 -0.329 0.000 1.158 64 I CB 0.868 38.746 38.000 -0.204 0.000 1.315 64 I HN 0.427 nan 8.210 nan 0.000 0.451 65 Y N 5.778 126.054 120.300 -0.041 0.000 2.383 65 Y HA 0.337 4.884 4.550 -0.004 0.000 0.344 65 Y C 0.504 176.417 175.900 0.022 0.000 0.986 65 Y CA -0.500 57.579 58.100 -0.036 0.000 1.175 65 Y CB 0.984 39.374 38.460 -0.117 0.000 1.152 65 Y HN 0.334 nan 8.280 nan 0.000 0.511 66 L N 4.583 125.851 121.223 0.075 0.000 2.454 66 L HA 0.267 4.604 4.340 -0.005 0.000 0.284 66 L C 0.637 177.558 176.870 0.085 0.000 1.139 66 L CA -0.426 54.424 54.840 0.016 0.000 0.911 66 L CB 0.172 41.957 42.059 -0.457 0.000 1.262 66 L HN 0.738 nan 8.230 nan 0.000 0.453 67 A N 2.266 125.168 122.820 0.138 0.000 3.063 67 A HA 0.080 4.396 4.320 -0.005 0.000 0.263 67 A C 1.286 178.919 177.584 0.081 0.000 1.736 67 A CA -0.512 51.563 52.037 0.064 0.000 1.408 67 A CB -0.488 18.527 19.000 0.027 0.000 1.108 67 A HN 0.797 nan 8.150 nan 0.000 0.621 68 D N 0.960 121.428 120.400 0.113 0.000 2.117 68 D HA -0.231 4.406 4.640 -0.005 0.000 0.198 68 D C 1.545 177.893 176.300 0.080 0.000 0.982 68 D CA 0.836 54.915 54.000 0.133 0.000 0.828 68 D CB -0.387 40.522 40.800 0.182 0.000 0.967 68 D HN 0.465 nan 8.370 nan 0.000 0.464 69 L N 0.107 121.323 121.223 -0.011 0.000 2.093 69 L HA -0.051 4.286 4.340 -0.005 0.000 0.208 69 L C 2.531 179.423 176.870 0.036 0.000 1.085 69 L CA 1.210 56.044 54.840 -0.010 0.000 0.755 69 L CB -0.401 41.571 42.059 -0.145 0.000 0.904 69 L HN 0.097 nan 8.230 nan 0.000 0.435 70 A N -0.078 122.692 122.820 -0.085 0.000 1.883 70 A HA -0.236 4.081 4.320 -0.005 0.000 0.217 70 A C 2.426 180.110 177.584 0.167 0.000 1.186 70 A CA 1.851 53.781 52.037 -0.177 0.000 0.624 70 A CB -0.746 18.034 19.000 -0.368 0.000 0.822 70 A HN 0.515 nan 8.150 nan 0.000 0.444 71 A N -1.784 121.146 122.820 0.184 0.000 1.930 71 A HA -0.082 4.234 4.320 -0.005 0.000 0.217 71 A C 2.120 179.827 177.584 0.204 0.000 1.175 71 A CA 1.573 53.742 52.037 0.220 0.000 0.627 71 A CB -0.764 18.351 19.000 0.191 0.000 0.815 71 A HN 0.747 nan 8.150 nan 0.000 0.443 72 Y N 0.539 120.885 120.300 0.076 0.000 2.114 72 Y HA -0.187 4.360 4.550 -0.005 0.000 0.284 72 Y C 1.980 177.926 175.900 0.077 0.000 1.143 72 Y CA 1.983 60.117 58.100 0.056 0.000 1.135 72 Y CB -0.293 38.178 38.460 0.019 0.000 0.980 72 Y HN 0.207 nan 8.280 nan 0.000 0.499 73 L N 0.448 121.719 121.223 0.080 0.000 2.129 73 L HA -0.290 4.046 4.340 -0.005 0.000 0.212 73 L C 1.592 178.507 176.870 0.075 0.000 1.087 73 L CA 1.758 56.628 54.840 0.050 0.000 0.757 73 L CB -0.563 41.610 42.059 0.190 0.000 0.896 73 L HN 0.374 nan 8.230 nan 0.000 0.434 74 N N 0.128 118.921 118.700 0.155 0.000 2.378 74 N HA 0.012 4.749 4.740 -0.005 0.000 0.243 74 N C -0.290 175.231 175.510 0.019 0.000 1.137 74 N CA -0.085 53.017 53.050 0.086 0.000 0.862 74 N CB 0.213 38.785 38.487 0.142 0.000 1.116 74 N HN 0.272 nan 8.380 nan 0.000 0.499 75 Q N -0.509 119.265 119.800 -0.043 0.000 2.494 75 Q HA -0.169 4.168 4.340 -0.005 0.000 0.272 75 Q C 0.064 176.061 176.000 -0.005 0.000 1.145 75 Q CA 0.462 56.230 55.803 -0.059 0.000 0.943 75 Q CB -0.576 28.134 28.738 -0.046 0.000 1.338 75 Q HN 0.290 nan 8.270 nan 0.000 0.492 76 K N -0.380 120.041 120.400 0.034 0.000 2.404 76 K HA 0.266 4.583 4.320 -0.005 0.000 0.194 76 K C 1.028 177.674 176.600 0.077 0.000 1.023 76 K CA 1.164 57.493 56.287 0.070 0.000 1.094 76 K CB 1.025 33.590 32.500 0.108 0.000 0.841 76 K HN 0.521 nan 8.250 nan 0.000 0.523 77 G N 0.721 109.565 108.800 0.074 0.000 2.280 77 G HA2 -0.118 3.839 3.960 -0.005 0.000 0.277 77 G HA3 -0.118 3.839 3.960 -0.005 0.000 0.277 77 G C -1.553 173.464 174.900 0.195 0.000 1.288 77 G CA -0.876 44.282 45.100 0.098 0.000 1.075 77 G HN -0.041 nan 8.290 nan 0.000 0.480 78 E N 0.202 120.503 120.200 0.169 0.000 2.319 78 E HA 0.455 4.802 4.350 -0.005 0.000 0.268 78 E C 1.630 178.302 176.600 0.120 0.000 1.050 78 E CA -0.625 55.888 56.400 0.187 0.000 0.878 78 E CB 1.536 31.291 29.700 0.092 0.000 1.066 78 E HN 0.443 nan 8.360 nan 0.000 0.406 79 L N 1.325 122.551 121.223 0.005 0.000 2.042 79 L HA -0.280 4.057 4.340 -0.005 0.000 0.210 79 L C 1.886 178.723 176.870 -0.055 0.000 1.076 79 L CA 1.762 56.555 54.840 -0.077 0.000 0.749 79 L CB -0.398 41.512 42.059 -0.248 0.000 0.893 79 L HN 0.546 nan 8.230 nan 0.000 0.432 80 D N -0.435 119.930 120.400 -0.058 0.000 2.117 80 D HA -0.284 4.352 4.640 -0.005 0.000 0.197 80 D C 1.863 178.145 176.300 -0.030 0.000 0.987 80 D CA 1.460 55.423 54.000 -0.061 0.000 0.829 80 D CB -0.499 40.266 40.800 -0.059 0.000 0.961 80 D HN 0.434 nan 8.370 nan 0.000 0.460 81 E N 0.565 120.765 120.200 -0.000 0.000 2.051 81 E HA -0.160 4.187 4.350 -0.005 0.000 0.192 81 E C 2.361 178.985 176.600 0.040 0.000 0.991 81 E CA 0.714 57.125 56.400 0.018 0.000 0.799 81 E CB -0.207 29.511 29.700 0.030 0.000 0.748 81 E HN 0.360 nan 8.360 nan 0.000 0.449 82 I N 0.685 121.292 120.570 0.061 0.000 2.208 82 I HA -0.292 3.875 4.170 -0.005 0.000 0.245 82 I C 2.765 178.948 176.117 0.109 0.000 1.097 82 I CA 1.324 62.681 61.300 0.095 0.000 1.363 82 I CB -0.190 37.884 38.000 0.123 0.000 1.051 82 I HN 0.081 nan 8.210 nan 0.000 0.413 83 R N 0.592 121.130 120.500 0.063 0.000 2.092 83 R HA -0.139 4.198 4.340 -0.005 0.000 0.231 83 R C 2.277 178.630 176.300 0.088 0.000 1.119 83 R CA 1.142 57.278 56.100 0.060 0.000 0.970 83 R CB -0.205 29.972 30.300 -0.205 0.000 0.864 83 R HN 0.336 nan 8.270 nan 0.000 0.440 84 K N 0.600 121.021 120.400 0.035 0.000 2.032 84 K HA -0.134 4.183 4.320 -0.005 0.000 0.209 84 K C 2.062 178.712 176.600 0.083 0.000 1.048 84 K CA 1.475 57.786 56.287 0.040 0.000 0.927 84 K CB -0.214 32.291 32.500 0.007 0.000 0.712 84 K HN 0.168 nan 8.250 nan 0.000 0.441 85 I N 0.687 121.310 120.570 0.089 0.000 2.264 85 I HA -0.213 3.954 4.170 -0.005 0.000 0.248 85 I C 2.509 178.691 176.117 0.108 0.000 1.111 85 I CA 1.394 62.765 61.300 0.118 0.000 1.382 85 I CB -0.758 37.300 38.000 0.097 0.000 1.060 85 I HN 0.306 nan 8.210 nan 0.000 0.418 86 G N 0.442 109.326 108.800 0.139 0.000 2.422 86 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.218 86 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.218 86 G C 1.264 176.184 174.900 0.033 0.000 1.146 86 G CA 1.231 46.397 45.100 0.111 0.000 0.769 86 G HN 0.416 nan 8.290 nan 0.000 0.547 87 D N -1.132 119.357 120.400 0.148 0.000 2.144 87 D HA -0.173 4.464 4.640 -0.005 0.000 0.200 87 D C 2.001 178.275 176.300 -0.042 0.000 0.978 87 D CA 0.707 54.751 54.000 0.074 0.000 0.833 87 D CB -0.226 40.643 40.800 0.115 0.000 0.961 87 D HN 0.300 nan 8.370 nan 0.000 0.470 88 Y N 1.369 121.588 120.300 -0.135 0.000 2.181 88 Y HA -0.124 4.420 4.550 -0.010 0.000 0.288 88 Y C 1.701 177.397 175.900 -0.339 0.000 1.146 88 Y CA 1.895 59.877 58.100 -0.196 0.000 1.164 88 Y CB -0.780 37.587 38.460 -0.156 0.000 0.982 88 Y HN 0.057 nan 8.280 nan 0.000 0.515 89 N N 0.156 118.453 118.700 -0.672 0.000 2.084 89 N HA -0.231 4.506 4.740 -0.005 0.000 0.190 89 N C 1.945 176.700 175.510 -1.259 0.000 1.030 89 N CA 1.234 53.617 53.050 -1.112 0.000 0.849 89 N CB -0.266 37.729 38.487 -0.819 0.000 1.012 89 N HN 0.325 nan 8.380 nan 0.000 0.423 90 K N 1.585 121.551 120.400 -0.724 0.000 2.034 90 K HA -0.208 4.109 4.320 -0.005 0.000 0.214 90 K C 1.711 177.955 176.600 -0.592 0.000 1.051 90 K CA 1.371 57.257 56.287 -0.669 0.000 0.931 90 K CB 0.158 32.289 32.500 -0.615 0.000 0.715 90 K HN -0.027 nan 8.250 nan 0.000 0.446 91 K N 0.445 120.561 120.400 -0.473 0.000 2.032 91 K HA -0.122 4.195 4.320 -0.005 0.000 0.209 91 K C 2.187 178.576 176.600 -0.352 0.000 1.048 91 K CA 1.309 57.398 56.287 -0.329 0.000 0.927 91 K CB -0.672 31.703 32.500 -0.209 0.000 0.712 91 K HN 0.104 nan 8.250 nan 0.000 0.441 92 V N 1.085 120.650 119.914 -0.581 0.000 2.295 92 V HA -0.226 3.891 4.120 -0.005 0.000 0.246 92 V C 2.239 178.181 176.094 -0.254 0.000 1.049 92 V CA 1.730 63.725 62.300 -0.508 0.000 1.024 92 V CB -0.714 30.641 31.823 -0.779 0.000 0.648 92 V HN 0.160 nan 8.190 nan 0.000 0.447 93 F N 0.374 120.195 119.950 -0.216 0.000 2.171 93 F HA -0.169 4.356 4.527 -0.003 0.000 0.300 93 F C 2.553 178.368 175.800 0.024 0.000 1.090 93 F CA 1.389 59.360 58.000 -0.048 0.000 1.293 93 F CB -0.332 38.726 39.000 0.096 0.000 1.013 93 F HN 0.187 nan 8.300 nan 0.000 0.486 94 E N 0.707 120.978 120.200 0.118 0.000 2.077 94 E HA -0.195 4.152 4.350 -0.005 0.000 0.193 94 E C 2.404 179.034 176.600 0.051 0.000 0.989 94 E CA 0.946 57.398 56.400 0.086 0.000 0.800 94 E CB -0.298 29.390 29.700 -0.021 0.000 0.746 94 E HN 0.373 nan 8.360 nan 0.000 0.452 95 A N 1.090 123.904 122.820 -0.011 0.000 1.978 95 A HA -0.187 4.129 4.320 -0.005 0.000 0.220 95 A C 2.072 179.663 177.584 0.012 0.000 1.170 95 A CA 1.335 53.361 52.037 -0.019 0.000 0.636 95 A CB -0.527 18.431 19.000 -0.070 0.000 0.810 95 A HN 0.177 nan 8.150 nan 0.000 0.448 96 M N -1.326 118.305 119.600 0.052 0.000 2.632 96 M HA 0.085 4.562 4.480 -0.005 0.000 0.256 96 M C 1.387 177.788 176.300 0.168 0.000 1.080 96 M CA 0.946 56.320 55.300 0.124 0.000 1.084 96 M CB -0.078 32.666 32.600 0.239 0.000 1.439 96 M HN 0.666 nan 8.290 nan 0.000 0.509 97 G N 1.368 110.245 108.800 0.128 0.000 2.141 97 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.231 97 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.231 97 G C -0.352 174.620 174.900 0.121 0.000 0.984 97 G CA -0.420 44.748 45.100 0.115 0.000 0.660 97 G HN 0.370 nan 8.290 nan 0.000 0.525 98 L N 1.634 122.950 121.223 0.155 0.000 2.260 98 L HA 0.671 5.008 4.340 -0.005 0.000 0.289 98 L C -0.091 176.881 176.870 0.171 0.000 1.057 98 L CA -0.907 54.020 54.840 0.145 0.000 0.811 98 L CB 0.577 42.729 42.059 0.156 0.000 1.184 98 L HN 0.029 nan 8.230 nan 0.000 0.429 99 K N 5.568 126.033 120.400 0.108 0.000 2.240 99 K HA 0.836 5.153 4.320 -0.005 0.000 0.271 99 K C -0.636 175.973 176.600 0.015 0.000 1.018 99 K CA -0.316 56.035 56.287 0.106 0.000 0.874 99 K CB 1.537 34.084 32.500 0.079 0.000 1.098 99 K HN 0.683 nan 8.250 nan 0.000 0.458 100 A N 2.573 125.357 122.820 -0.059 0.000 2.581 100 A HA 0.553 4.870 4.320 -0.005 0.000 0.290 100 A C -1.276 176.106 177.584 -0.336 0.000 1.119 100 A CA -0.909 50.967 52.037 -0.268 0.000 0.670 100 A CB 1.193 19.902 19.000 -0.485 0.000 1.280 100 A HN 0.514 nan 8.150 nan 0.000 0.425 101 K N 0.351 120.542 120.400 -0.348 0.000 2.201 101 K HA 0.518 4.835 4.320 -0.005 0.000 0.278 101 K C -1.788 174.539 176.600 -0.456 0.000 1.027 101 K CA 0.095 56.230 56.287 -0.253 0.000 0.909 101 K CB 0.981 33.388 32.500 -0.155 0.000 1.062 101 K HN 0.541 nan 8.250 nan 0.000 0.465 102 Y N 1.023 121.269 120.300 -0.089 0.000 2.335 102 Y HA 0.350 4.899 4.550 -0.001 0.000 0.338 102 Y C -0.135 175.681 175.900 -0.140 0.000 0.977 102 Y CA -0.934 57.089 58.100 -0.129 0.000 1.114 102 Y CB 1.556 39.966 38.460 -0.083 0.000 1.182 102 Y HN 0.135 nan 8.280 nan 0.000 0.463 103 V N 3.868 123.731 119.914 -0.085 0.000 2.588 103 V HA 0.298 4.415 4.120 -0.005 0.000 0.304 103 V C -1.034 175.097 176.094 0.061 0.000 1.042 103 V CA -1.475 60.853 62.300 0.047 0.000 0.877 103 V CB 1.378 33.267 31.823 0.111 0.000 0.996 103 V HN 0.537 nan 8.190 nan 0.000 0.425 104 Y N 2.466 122.855 120.300 0.149 0.000 2.359 104 Y HA 0.362 4.907 4.550 -0.009 0.000 0.334 104 Y C 1.630 177.522 175.900 -0.013 0.000 1.058 104 Y CA 0.753 58.898 58.100 0.075 0.000 1.244 104 Y CB 1.269 39.737 38.460 0.014 0.000 1.187 104 Y HN 0.801 nan 8.280 nan 0.000 0.510 105 G N 1.011 109.813 108.800 0.003 0.000 2.469 105 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.220 105 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.220 105 G C 1.735 176.187 174.900 -0.746 0.000 1.136 105 G CA 1.208 46.020 45.100 -0.479 0.000 0.759 105 G HN 0.679 nan 8.290 nan 0.000 0.562 106 S N 0.372 115.859 115.700 -0.355 0.000 2.500 106 S HA -0.045 4.422 4.470 -0.005 0.000 0.239 106 S C 1.813 176.242 174.600 -0.285 0.000 0.989 106 S CA 1.485 59.481 58.200 -0.340 0.000 0.951 106 S CB -0.246 62.828 63.200 -0.209 0.000 0.759 106 S HN 0.620 nan 8.310 nan 0.000 0.523 107 E N 0.413 120.505 120.200 -0.180 0.000 2.204 107 E HA -0.048 4.299 4.350 -0.005 0.000 0.194 107 E C 1.308 177.907 176.600 -0.000 0.000 0.989 107 E CA 1.511 57.903 56.400 -0.014 0.000 0.824 107 E CB -0.161 29.644 29.700 0.174 0.000 0.756 107 E HN 1.000 nan 8.360 nan 0.000 0.477 108 F N -2.313 117.532 119.950 -0.175 0.000 2.831 108 F HA 0.335 4.858 4.527 -0.007 0.000 0.334 108 F C 1.489 176.918 175.800 -0.619 0.000 1.071 108 F CA -0.478 57.364 58.000 -0.264 0.000 1.172 108 F CB 0.087 38.996 39.000 -0.151 0.000 1.054 108 F HN -0.271 nan 8.300 nan 0.000 0.572 109 Q N 1.180 120.249 119.800 -1.218 0.000 2.444 109 Q HA 0.273 4.609 4.340 -0.005 0.000 0.206 109 Q C 0.999 176.492 176.000 -0.846 0.000 0.948 109 Q CA 0.528 55.350 55.803 -1.635 0.000 0.946 109 Q CB 0.242 28.207 28.738 -1.287 0.000 1.027 109 Q HN 0.559 nan 8.270 nan 0.000 0.513 110 L N -0.080 120.858 121.223 -0.475 0.000 2.906 110 L HA 0.209 4.546 4.340 -0.005 0.000 0.255 110 L C -0.392 176.404 176.870 -0.124 0.000 1.166 110 L CA -0.368 54.333 54.840 -0.232 0.000 0.977 110 L CB 0.629 42.575 42.059 -0.188 0.000 1.313 110 L HN -0.022 nan 8.230 nan 0.000 0.549 111 D N 1.039 121.374 120.400 -0.109 0.000 2.399 111 D HA -0.029 4.608 4.640 -0.005 0.000 0.241 111 D C 1.133 177.456 176.300 0.038 0.000 1.133 111 D CA 0.125 54.123 54.000 -0.004 0.000 0.890 111 D CB 1.314 42.146 40.800 0.054 0.000 1.201 111 D HN -0.018 nan 8.370 nan 0.000 0.432 112 K N 1.460 121.885 120.400 0.042 0.000 2.044 112 K HA -0.213 4.104 4.320 -0.005 0.000 0.210 112 K C 0.664 177.298 176.600 0.058 0.000 1.049 112 K CA 1.454 57.767 56.287 0.042 0.000 0.927 112 K CB 0.125 32.653 32.500 0.046 0.000 0.713 112 K HN 0.289 nan 8.250 nan 0.000 0.443 113 D N -0.450 120.011 120.400 0.101 0.000 2.149 113 D HA -0.148 4.489 4.640 -0.005 0.000 0.201 113 D C 1.730 178.122 176.300 0.154 0.000 0.972 113 D CA 0.845 54.923 54.000 0.130 0.000 0.835 113 D CB -0.320 40.583 40.800 0.171 0.000 0.966 113 D HN 0.325 nan 8.370 nan 0.000 0.476 114 Y N 1.755 122.053 120.300 -0.003 0.000 2.128 114 Y HA -0.262 4.286 4.550 -0.004 0.000 0.284 114 Y C 2.366 178.144 175.900 -0.204 0.000 1.154 114 Y CA 1.956 59.928 58.100 -0.213 0.000 1.149 114 Y CB -0.334 37.870 38.460 -0.427 0.000 0.976 114 Y HN -0.116 nan 8.280 nan 0.000 0.505 115 T N 1.008 115.565 114.554 0.005 0.000 2.720 115 T HA -0.211 4.135 4.350 -0.005 0.000 0.268 115 T C 1.732 176.136 174.700 -0.493 0.000 1.037 115 T CA 1.471 63.410 62.100 -0.268 0.000 1.144 115 T CB -0.609 68.112 68.868 -0.244 0.000 0.864 115 T HN 0.264 nan 8.240 nan 0.000 0.444 116 L N 1.914 123.007 121.223 -0.218 0.000 2.083 116 L HA 0.001 4.338 4.340 -0.005 0.000 0.209 116 L C 1.953 178.771 176.870 -0.086 0.000 1.083 116 L CA 1.594 56.375 54.840 -0.098 0.000 0.752 116 L CB -0.827 41.245 42.059 0.022 0.000 0.899 116 L HN 0.135 nan 8.230 nan 0.000 0.433 117 N N -0.832 117.798 118.700 -0.116 0.000 2.244 117 N HA -0.110 4.627 4.740 -0.005 0.000 0.183 117 N C 1.868 177.276 175.510 -0.171 0.000 1.016 117 N CA 1.433 54.417 53.050 -0.111 0.000 0.866 117 N CB -0.097 38.346 38.487 -0.074 0.000 0.980 117 N HN 0.261 nan 8.380 nan 0.000 0.430 118 V N 0.916 120.652 119.914 -0.296 0.000 2.295 118 V HA -0.244 3.873 4.120 -0.005 0.000 0.246 118 V C 1.789 177.869 176.094 -0.024 0.000 1.049 118 V CA 1.467 63.635 62.300 -0.219 0.000 1.024 118 V CB -0.851 30.810 31.823 -0.269 0.000 0.648 118 V HN 0.344 nan 8.190 nan 0.000 0.447 119 Y N -0.091 120.201 120.300 -0.013 0.000 2.207 119 Y HA -0.285 4.262 4.550 -0.005 0.000 0.287 119 Y C 2.838 178.734 175.900 -0.007 0.000 1.156 119 Y CA 1.486 59.585 58.100 -0.001 0.000 1.182 119 Y CB -0.295 38.170 38.460 0.009 0.000 0.979 119 Y HN 0.118 nan 8.280 nan 0.000 0.521 120 R N 0.971 121.544 120.500 0.123 0.000 2.083 120 R HA -0.192 4.144 4.340 -0.005 0.000 0.237 120 R C 2.040 178.362 176.300 0.036 0.000 1.137 120 R CA 1.559 57.693 56.100 0.057 0.000 0.951 120 R CB -0.424 29.883 30.300 0.012 0.000 0.851 120 R HN 0.368 nan 8.270 nan 0.000 0.434 121 L N 0.013 121.247 121.223 0.019 0.000 2.156 121 L HA -0.049 4.287 4.340 -0.005 0.000 0.208 121 L C 2.619 179.517 176.870 0.046 0.000 1.095 121 L CA 0.958 55.807 54.840 0.015 0.000 0.770 121 L CB -0.407 41.650 42.059 -0.004 0.000 0.914 121 L HN 0.301 nan 8.230 nan 0.000 0.439 122 A N -0.273 122.596 122.820 0.082 0.000 2.019 122 A HA -0.153 4.164 4.320 -0.005 0.000 0.219 122 A C 2.060 179.679 177.584 0.057 0.000 1.164 122 A CA 1.173 53.263 52.037 0.087 0.000 0.644 122 A CB -0.381 18.700 19.000 0.136 0.000 0.805 122 A HN 0.259 nan 8.150 nan 0.000 0.449 123 L N -0.686 120.568 121.223 0.052 0.000 2.376 123 L HA 0.011 4.348 4.340 -0.005 0.000 0.219 123 L C 1.776 178.661 176.870 0.024 0.000 1.133 123 L CA 1.638 56.497 54.840 0.032 0.000 0.816 123 L CB -0.762 41.315 42.059 0.031 0.000 0.933 123 L HN 0.405 nan 8.230 nan 0.000 0.449 124 K N -1.641 118.774 120.400 0.025 0.000 2.358 124 K HA 0.139 4.456 4.320 -0.005 0.000 0.197 124 K C 0.039 176.653 176.600 0.023 0.000 1.025 124 K CA 0.067 56.365 56.287 0.019 0.000 1.104 124 K CB 0.588 33.095 32.500 0.012 0.000 0.855 124 K HN 0.086 nan 8.250 nan 0.000 0.531 125 T N 1.989 116.561 114.554 0.031 0.000 2.791 125 T HA 0.120 4.467 4.350 -0.005 0.000 0.288 125 T C -0.075 174.644 174.700 0.032 0.000 0.999 125 T CA -0.665 61.456 62.100 0.035 0.000 0.952 125 T CB 1.541 70.438 68.868 0.048 0.000 0.938 125 T HN 0.192 nan 8.240 nan 0.000 0.444 126 T N 1.723 116.293 114.554 0.027 0.000 2.898 126 T HA 0.313 4.660 4.350 -0.005 0.000 0.301 126 T C 1.666 176.381 174.700 0.025 0.000 1.049 126 T CA -0.734 61.380 62.100 0.022 0.000 1.095 126 T CB 0.473 69.351 68.868 0.017 0.000 0.976 126 T HN 0.408 nan 8.240 nan 0.000 0.539 127 L N 1.011 122.247 121.223 0.021 0.000 2.042 127 L HA -0.076 4.261 4.340 -0.005 0.000 0.210 127 L C 3.023 179.904 176.870 0.018 0.000 1.076 127 L CA 1.687 56.539 54.840 0.021 0.000 0.749 127 L CB -0.503 41.565 42.059 0.015 0.000 0.893 127 L HN 0.834 nan 8.230 nan 0.000 0.432 128 K N 0.148 120.557 120.400 0.014 0.000 2.057 128 K HA -0.249 4.068 4.320 -0.005 0.000 0.207 128 K C 2.330 178.938 176.600 0.013 0.000 1.049 128 K CA 1.495 57.789 56.287 0.011 0.000 0.931 128 K CB 0.044 32.549 32.500 0.008 0.000 0.714 128 K HN 0.026 nan 8.250 nan 0.000 0.440 129 R N 0.303 120.814 120.500 0.018 0.000 2.090 129 R HA -0.016 4.321 4.340 -0.005 0.000 0.228 129 R C 1.969 178.286 176.300 0.029 0.000 1.110 129 R CA 1.480 57.593 56.100 0.022 0.000 0.973 129 R CB -0.370 29.946 30.300 0.026 0.000 0.869 129 R HN 0.265 nan 8.270 nan 0.000 0.440 130 A N 0.743 123.584 122.820 0.035 0.000 1.898 130 A HA -0.122 4.194 4.320 -0.005 0.000 0.216 130 A C 2.110 179.713 177.584 0.031 0.000 1.181 130 A CA 1.382 53.447 52.037 0.046 0.000 0.620 130 A CB -0.443 18.590 19.000 0.056 0.000 0.819 130 A HN 0.324 nan 8.150 nan 0.000 0.442 131 R N -0.657 119.854 120.500 0.018 0.000 2.083 131 R HA -0.123 4.214 4.340 -0.005 0.000 0.237 131 R C 2.436 178.732 176.300 -0.006 0.000 1.137 131 R CA 1.653 57.754 56.100 0.002 0.000 0.951 131 R CB -0.363 29.938 30.300 0.000 0.000 0.851 131 R HN 0.489 nan 8.270 nan 0.000 0.434 132 R N 0.511 121.011 120.500 -0.001 0.000 2.105 132 R HA -0.112 4.225 4.340 -0.005 0.000 0.239 132 R C 2.527 178.821 176.300 -0.010 0.000 1.135 132 R CA 1.810 57.907 56.100 -0.006 0.000 0.967 132 R CB -0.319 29.980 30.300 -0.001 0.000 0.861 132 R HN 0.292 nan 8.270 nan 0.000 0.442 133 S N -0.121 115.581 115.700 0.003 0.000 2.447 133 S HA -0.067 4.400 4.470 -0.005 0.000 0.233 133 S C 1.715 176.304 174.600 -0.017 0.000 1.006 133 S CA 0.892 59.095 58.200 0.006 0.000 0.957 133 S CB 0.114 63.340 63.200 0.044 0.000 0.773 133 S HN 0.141 nan 8.310 nan 0.000 0.507 134 M N 0.824 120.403 119.600 -0.036 0.000 2.371 134 M HA 0.307 4.784 4.480 -0.005 0.000 0.246 134 M C 1.544 177.791 176.300 -0.089 0.000 1.103 134 M CA 0.185 55.431 55.300 -0.090 0.000 1.010 134 M CB -0.643 31.890 32.600 -0.112 0.000 1.457 134 M HN 0.437 nan 8.290 nan 0.000 0.486 135 E N 0.938 121.102 120.200 -0.059 0.000 2.130 135 E HA -0.160 4.186 4.350 -0.005 0.000 0.196 135 E C 1.464 178.030 176.600 -0.056 0.000 0.998 135 E CA 1.105 57.475 56.400 -0.051 0.000 0.806 135 E CB 0.017 29.695 29.700 -0.037 0.000 0.738 135 E HN 0.466 nan 8.360 nan 0.000 0.459 136 L N -0.146 121.039 121.223 -0.063 0.000 2.607 136 L HA 0.159 4.495 4.340 -0.005 0.000 0.228 136 L C 1.654 178.486 176.870 -0.064 0.000 1.123 136 L CA -0.013 54.793 54.840 -0.057 0.000 0.890 136 L CB 0.320 42.344 42.059 -0.059 0.000 1.103 136 L HN 0.106 nan 8.230 nan 0.000 0.468 137 I N -0.650 119.862 120.570 -0.097 0.000 3.971 137 I HA 0.170 4.337 4.170 -0.005 0.000 0.303 137 I C 1.407 177.415 176.117 -0.182 0.000 1.233 137 I CA -0.062 61.158 61.300 -0.133 0.000 1.346 137 I CB 0.318 38.205 38.000 -0.188 0.000 1.273 137 I HN 0.022 nan 8.210 nan 0.000 0.448 138 A N 2.084 124.787 122.820 -0.195 0.000 2.540 138 A HA 0.074 4.391 4.320 -0.005 0.000 0.239 138 A C 0.518 178.041 177.584 -0.101 0.000 1.061 138 A CA 0.140 52.070 52.037 -0.179 0.000 0.758 138 A CB -0.130 18.789 19.000 -0.136 0.000 0.991 138 A HN 0.344 nan 8.150 nan 0.000 0.502 139 R N 1.229 121.680 120.500 -0.082 0.000 2.585 139 R HA 0.025 4.362 4.340 -0.005 0.000 0.275 139 R C 0.138 176.417 176.300 -0.035 0.000 1.018 139 R CA -0.007 56.069 56.100 -0.039 0.000 1.072 139 R CB 0.291 30.575 30.300 -0.026 0.000 0.953 139 R HN 0.763 nan 8.270 nan 0.000 0.419 140 E N 2.623 122.811 120.200 -0.021 0.000 2.729 140 E HA -0.133 4.214 4.350 -0.005 0.000 0.246 140 E C -1.253 175.336 176.600 -0.018 0.000 0.984 140 E CA 1.046 57.435 56.400 -0.018 0.000 0.951 140 E CB 0.228 29.922 29.700 -0.009 0.000 0.914 140 E HN 0.387 nan 8.360 nan 0.000 0.509 141 D N 3.674 124.062 120.400 -0.021 0.000 2.890 141 D HA 0.120 4.757 4.640 -0.005 0.000 0.233 141 D C -0.103 176.188 176.300 -0.016 0.000 1.306 141 D CA -0.369 53.619 54.000 -0.019 0.000 0.929 141 D CB 1.029 41.815 40.800 -0.024 0.000 1.512 141 D HN 0.504 nan 8.370 nan 0.000 0.568 142 E N 1.312 121.504 120.200 -0.013 0.000 2.347 142 E HA 0.004 4.351 4.350 -0.005 0.000 0.196 142 E C -0.035 176.559 176.600 -0.011 0.000 1.008 142 E CA 0.556 56.949 56.400 -0.011 0.000 0.852 142 E CB 0.309 30.004 29.700 -0.009 0.000 0.783 142 E HN 0.241 nan 8.360 nan 0.000 0.505 143 N N 1.315 120.008 118.700 -0.012 0.000 2.844 143 N HA 0.201 4.938 4.740 -0.005 0.000 0.268 143 N C -2.789 172.713 175.510 -0.013 0.000 1.574 143 N CA -1.258 51.786 53.050 -0.011 0.000 0.838 143 N CB 1.352 39.834 38.487 -0.009 0.000 1.177 143 N HN -0.074 nan 8.380 nan 0.000 0.495 144 P HA -0.014 nan 4.420 nan 0.000 0.262 144 P C 0.099 177.392 177.300 -0.012 0.000 1.182 144 P CA 0.344 63.434 63.100 -0.016 0.000 0.761 144 P CB 0.811 32.502 31.700 -0.016 0.000 0.795 145 K N 2.202 122.594 120.400 -0.014 0.000 2.090 145 K HA 0.196 4.513 4.320 -0.005 0.000 0.249 145 K C 1.340 177.941 176.600 0.002 0.000 0.995 145 K CA -0.714 55.567 56.287 -0.009 0.000 0.914 145 K CB 0.470 32.959 32.500 -0.018 0.000 1.057 145 K HN 0.033 nan 8.250 nan 0.000 0.462 146 V N 1.464 121.383 119.914 0.009 0.000 2.490 146 V HA -0.265 3.852 4.120 -0.005 0.000 0.250 146 V C 2.237 178.353 176.094 0.038 0.000 1.061 146 V CA 2.313 64.626 62.300 0.022 0.000 1.064 146 V CB -0.852 30.985 31.823 0.022 0.000 0.670 146 V HN 0.876 nan 8.190 nan 0.000 0.461 147 A N -0.354 122.485 122.820 0.031 0.000 1.986 147 A HA -0.329 3.988 4.320 -0.005 0.000 0.220 147 A C 2.282 179.915 177.584 0.082 0.000 1.171 147 A CA 2.171 54.239 52.037 0.052 0.000 0.640 147 A CB -0.546 18.460 19.000 0.009 0.000 0.811 147 A HN 0.660 nan 8.150 nan 0.000 0.451 148 E N -0.031 120.194 120.200 0.042 0.000 2.118 148 E HA -0.167 4.179 4.350 -0.005 0.000 0.195 148 E C 1.795 178.434 176.600 0.066 0.000 0.992 148 E CA 1.916 58.331 56.400 0.025 0.000 0.804 148 E CB -0.157 29.532 29.700 -0.019 0.000 0.741 148 E HN 0.631 nan 8.360 nan 0.000 0.458 149 V N -1.780 118.175 119.914 0.069 0.000 3.506 149 V HA 0.041 4.158 4.120 -0.005 0.000 0.263 149 V C 1.986 178.150 176.094 0.116 0.000 1.203 149 V CA 0.427 62.777 62.300 0.083 0.000 1.133 149 V CB -0.287 31.570 31.823 0.056 0.000 0.802 149 V HN 0.178 nan 8.190 nan 0.000 0.459 150 I N -0.449 120.198 120.570 0.127 0.000 2.353 150 I HA -0.146 4.021 4.170 -0.005 0.000 0.248 150 I C 2.490 178.709 176.117 0.169 0.000 1.119 150 I CA 2.100 63.484 61.300 0.140 0.000 1.417 150 I CB -0.478 37.601 38.000 0.133 0.000 1.078 150 I HN 0.384 nan 8.210 nan 0.000 0.421 151 Y N 3.138 123.467 120.300 0.050 0.000 2.069 151 Y HA -0.260 4.286 4.550 -0.006 0.000 0.278 151 Y C -0.378 175.557 175.900 0.058 0.000 1.175 151 Y CA 2.213 60.342 58.100 0.048 0.000 1.134 151 Y CB -1.360 37.123 38.460 0.038 0.000 0.965 151 Y HN 0.115 nan 8.280 nan 0.000 0.498 152 P HA -0.180 nan 4.420 nan 0.000 0.217 152 P C 1.620 179.019 177.300 0.165 0.000 1.151 152 P CA 2.404 65.676 63.100 0.285 0.000 0.828 152 P CB -0.563 31.267 31.700 0.216 0.000 0.788 153 I N -3.939 116.707 120.570 0.126 0.000 2.439 153 I HA -0.118 4.049 4.170 -0.005 0.000 0.251 153 I C 2.464 178.608 176.117 0.046 0.000 1.139 153 I CA 1.203 62.553 61.300 0.083 0.000 1.438 153 I CB -1.042 37.002 38.000 0.074 0.000 1.085 153 I HN -0.214 nan 8.210 nan 0.000 0.427 154 M N 2.025 121.645 119.600 0.034 0.000 2.082 154 M HA -0.267 4.209 4.480 -0.005 0.000 0.258 154 M C 2.233 178.516 176.300 -0.028 0.000 1.069 154 M CA 2.243 57.547 55.300 0.006 0.000 1.102 154 M CB -0.694 31.867 32.600 -0.065 0.000 1.336 154 M HN 0.469 nan 8.290 nan 0.000 0.404 155 E N -1.062 119.087 120.200 -0.084 0.000 2.072 155 E HA -0.124 4.223 4.350 -0.005 0.000 0.190 155 E C 1.796 178.403 176.600 0.012 0.000 0.982 155 E CA 1.333 57.653 56.400 -0.134 0.000 0.803 155 E CB -0.065 29.606 29.700 -0.048 0.000 0.755 155 E HN 0.394 nan 8.360 nan 0.000 0.453 156 V N 1.759 121.776 119.914 0.173 0.000 2.287 156 V HA -0.273 3.843 4.120 -0.005 0.000 0.248 156 V C 2.309 178.531 176.094 0.214 0.000 1.053 156 V CA 2.075 64.541 62.300 0.277 0.000 1.027 156 V CB -0.790 31.147 31.823 0.191 0.000 0.646 156 V HN 0.362 nan 8.190 nan 0.000 0.447 157 N N 0.675 119.429 118.700 0.091 0.000 2.223 157 N HA -0.109 4.628 4.740 -0.005 0.000 0.185 157 N C 1.811 177.451 175.510 0.216 0.000 1.016 157 N CA 1.487 54.566 53.050 0.048 0.000 0.863 157 N CB -0.525 37.744 38.487 -0.362 0.000 0.983 157 N HN 0.438 nan 8.380 nan 0.000 0.429 158 G N -0.816 108.086 108.800 0.170 0.000 2.421 158 G HA2 -0.245 3.711 3.960 -0.005 0.000 0.216 158 G HA3 -0.245 3.711 3.960 -0.005 0.000 0.216 158 G C 1.289 176.177 174.900 -0.020 0.000 1.171 158 G CA 0.686 45.847 45.100 0.101 0.000 0.775 158 G HN 0.442 nan 8.290 nan 0.000 0.543 159 W N -0.112 121.235 121.300 0.078 0.000 2.342 159 W HA -0.046 4.611 4.660 -0.005 0.000 0.297 159 W C 2.474 179.050 176.519 0.094 0.000 1.213 159 W CA 0.937 58.309 57.345 0.044 0.000 1.251 159 W CB -0.355 29.119 29.460 0.023 0.000 1.136 159 W HN 0.389 nan 8.180 nan 0.000 0.526 160 H N -1.417 117.817 119.070 0.273 0.000 2.290 160 H HA -0.247 4.306 4.556 -0.005 0.000 0.298 160 H C 1.846 177.238 175.328 0.106 0.000 1.087 160 H CA 2.277 58.422 56.048 0.162 0.000 1.291 160 H CB -0.925 28.919 29.762 0.137 0.000 1.369 160 H HN 0.217 nan 8.280 nan 0.000 0.492 161 Y N 0.279 120.530 120.300 -0.082 0.000 2.352 161 Y HA -0.194 4.353 4.550 -0.006 0.000 0.292 161 Y C 3.034 178.807 175.900 -0.211 0.000 1.136 161 Y CA 1.199 59.197 58.100 -0.171 0.000 1.227 161 Y CB -0.087 38.396 38.460 0.038 0.000 0.991 161 Y HN 0.438 nan 8.280 nan 0.000 0.545 162 S N -0.909 114.800 115.700 0.015 0.000 2.423 162 S HA -0.048 4.418 4.470 -0.005 0.000 0.231 162 S C 2.052 176.679 174.600 0.045 0.000 1.014 162 S CA 0.849 59.080 58.200 0.052 0.000 0.965 162 S CB -0.791 62.520 63.200 0.185 0.000 0.785 162 S HN 0.630 nan 8.310 nan 0.000 0.495 163 G N 0.862 109.666 108.800 0.007 0.000 2.166 163 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.260 163 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.260 163 G C 0.267 175.198 174.900 0.052 0.000 0.986 163 G CA 0.460 45.550 45.100 -0.016 0.000 0.683 163 G HN 1.645 nan 8.290 nan 0.000 0.527 164 V N -2.576 117.421 119.914 0.138 0.000 3.051 164 V HA 0.483 4.600 4.120 -0.005 0.000 0.306 164 V C 1.188 177.337 176.094 0.092 0.000 1.083 164 V CA 0.493 62.881 62.300 0.147 0.000 1.104 164 V CB 1.131 33.098 31.823 0.240 0.000 1.027 164 V HN 0.115 nan 8.190 nan 0.000 0.483 165 D N 1.277 121.732 120.400 0.091 0.000 2.249 165 D HA 0.111 4.748 4.640 -0.005 0.000 0.205 165 D C 0.334 176.653 176.300 0.030 0.000 0.962 165 D CA 1.060 55.100 54.000 0.067 0.000 0.860 165 D CB 0.798 41.662 40.800 0.106 0.000 0.955 165 D HN 0.444 nan 8.370 nan 0.000 0.505 166 V N 0.829 120.759 119.914 0.027 0.000 2.588 166 V HA 0.581 4.698 4.120 -0.005 0.000 0.304 166 V C -0.488 175.466 176.094 -0.234 0.000 1.042 166 V CA -0.989 61.241 62.300 -0.116 0.000 0.877 166 V CB 1.904 33.649 31.823 -0.130 0.000 0.996 166 V HN 0.057 nan 8.190 nan 0.000 0.425 167 A N 4.525 127.047 122.820 -0.497 0.000 2.317 167 A HA 0.904 5.221 4.320 -0.005 0.000 0.327 167 A C -0.823 176.465 177.584 -0.493 0.000 1.178 167 A CA -0.529 51.008 52.037 -0.834 0.000 0.817 167 A CB 1.494 19.382 19.000 -1.853 0.000 1.189 167 A HN 0.692 nan 8.150 nan 0.000 0.489 168 V N 1.380 121.173 119.914 -0.202 0.000 2.555 168 V HA 0.899 5.016 4.120 -0.005 0.000 0.302 168 V C 0.627 176.814 176.094 0.155 0.000 1.038 168 V CA 0.343 62.617 62.300 -0.045 0.000 0.887 168 V CB 1.524 33.298 31.823 -0.082 0.000 0.991 168 V HN 1.488 nan 8.190 nan 0.000 0.434 169 G N 1.830 110.778 108.800 0.248 0.000 2.495 169 G HA2 0.604 4.561 3.960 -0.005 0.000 0.294 169 G HA3 0.604 4.561 3.960 -0.005 0.000 0.294 169 G C -0.355 174.617 174.900 0.121 0.000 1.397 169 G CA -0.113 45.100 45.100 0.189 0.000 0.790 169 G HN 1.002 nan 8.290 nan 0.000 0.486 170 G N -0.649 108.166 108.800 0.025 0.000 2.569 170 G HA2 0.416 4.372 3.960 -0.005 0.000 0.249 170 G HA3 0.416 4.372 3.960 -0.005 0.000 0.249 170 G C 1.274 176.084 174.900 -0.150 0.000 1.216 170 G CA -0.427 44.654 45.100 -0.032 0.000 0.845 170 G HN 0.432 nan 8.290 nan 0.000 0.568 171 M N 0.673 120.188 119.600 -0.140 0.000 2.255 171 M HA -0.124 4.352 4.480 -0.005 0.000 0.259 171 M C 2.501 178.625 176.300 -0.294 0.000 1.071 171 M CA 1.396 56.551 55.300 -0.241 0.000 1.074 171 M CB -0.703 31.830 32.600 -0.112 0.000 1.384 171 M HN 0.844 nan 8.290 nan 0.000 0.415 172 E N -0.180 119.902 120.200 -0.197 0.000 2.268 172 E HA -0.192 4.155 4.350 -0.005 0.000 0.195 172 E C 1.264 177.730 176.600 -0.224 0.000 0.995 172 E CA 0.944 57.245 56.400 -0.165 0.000 0.836 172 E CB -0.521 29.124 29.700 -0.092 0.000 0.763 172 E HN 0.488 nan 8.360 nan 0.000 0.491 173 Q N 1.000 120.597 119.800 -0.338 0.000 2.472 173 Q HA -0.039 4.298 4.340 -0.005 0.000 0.208 173 Q C 2.197 177.808 176.000 -0.649 0.000 0.958 173 Q CA 0.990 56.507 55.803 -0.477 0.000 0.932 173 Q CB -0.359 28.011 28.738 -0.613 0.000 1.007 173 Q HN 0.608 nan 8.270 nan 0.000 0.508 174 R N 0.606 120.743 120.500 -0.606 0.000 2.105 174 R HA -0.109 4.228 4.340 -0.005 0.000 0.239 174 R C 1.646 177.869 176.300 -0.128 0.000 1.135 174 R CA 1.276 57.105 56.100 -0.453 0.000 0.967 174 R CB -0.265 29.815 30.300 -0.368 0.000 0.861 174 R HN 0.053 nan 8.270 nan 0.000 0.442 175 K N 0.598 120.934 120.400 -0.106 0.000 2.097 175 K HA 0.009 4.325 4.320 -0.005 0.000 0.205 175 K C 2.166 178.785 176.600 0.032 0.000 1.050 175 K CA 1.398 57.673 56.287 -0.020 0.000 0.938 175 K CB -0.107 32.380 32.500 -0.022 0.000 0.718 175 K HN 0.224 nan 8.250 nan 0.000 0.442 176 I N 0.345 120.931 120.570 0.028 0.000 2.252 176 I HA -0.283 3.883 4.170 -0.005 0.000 0.245 176 I C 2.079 178.341 176.117 0.242 0.000 1.102 176 I CA 1.443 62.831 61.300 0.147 0.000 1.385 176 I CB -0.372 37.753 38.000 0.209 0.000 1.064 176 I HN 0.309 nan 8.210 nan 0.000 0.414 177 H N -0.631 118.485 119.070 0.077 0.000 2.387 177 H HA -0.181 4.371 4.556 -0.006 0.000 0.299 177 H C 2.254 177.586 175.328 0.006 0.000 1.090 177 H CA 0.940 56.992 56.048 0.005 0.000 1.332 177 H CB 0.067 29.858 29.762 0.048 0.000 1.386 177 H HN 0.164 nan 8.280 nan 0.000 0.516 178 M N 0.627 120.321 119.600 0.156 0.000 2.080 178 M HA -0.157 4.319 4.480 -0.005 0.000 0.260 178 M C 2.192 178.536 176.300 0.074 0.000 1.068 178 M CA 1.329 56.682 55.300 0.090 0.000 1.109 178 M CB -0.575 32.066 32.600 0.067 0.000 1.342 178 M HN 0.226 nan 8.290 nan 0.000 0.405 179 L N -1.140 120.137 121.223 0.090 0.000 2.012 179 L HA -0.239 4.098 4.340 -0.005 0.000 0.210 179 L C 2.447 179.369 176.870 0.087 0.000 1.073 179 L CA 1.349 56.240 54.840 0.085 0.000 0.748 179 L CB -0.938 41.182 42.059 0.103 0.000 0.891 179 L HN 0.344 nan 8.230 nan 0.000 0.431 180 A N 0.090 122.978 122.820 0.114 0.000 1.908 180 A HA -0.244 4.073 4.320 -0.005 0.000 0.218 180 A C 2.336 179.944 177.584 0.039 0.000 1.181 180 A CA 1.784 53.880 52.037 0.098 0.000 0.627 180 A CB -0.521 18.526 19.000 0.078 0.000 0.818 180 A HN 0.361 nan 8.150 nan 0.000 0.445 181 R N -0.542 119.966 120.500 0.014 0.000 2.148 181 R HA -0.072 4.264 4.340 -0.005 0.000 0.227 181 R C 1.964 178.271 176.300 0.011 0.000 1.103 181 R CA 1.422 57.521 56.100 -0.003 0.000 0.983 181 R CB -0.187 30.106 30.300 -0.012 0.000 0.874 181 R HN 0.696 nan 8.270 nan 0.000 0.451 182 E N 0.257 120.470 120.200 0.022 0.000 2.170 182 E HA -0.052 4.294 4.350 -0.005 0.000 0.191 182 E C 1.693 178.301 176.600 0.015 0.000 0.981 182 E CA 0.718 57.129 56.400 0.019 0.000 0.830 182 E CB 0.212 29.926 29.700 0.023 0.000 0.775 182 E HN 0.267 nan 8.360 nan 0.000 0.470 183 L N 0.483 121.718 121.223 0.020 0.000 2.416 183 L HA 0.167 4.504 4.340 -0.005 0.000 0.216 183 L C 0.680 177.541 176.870 -0.016 0.000 1.098 183 L CA 0.024 54.868 54.840 0.005 0.000 0.840 183 L CB 0.229 42.297 42.059 0.014 0.000 0.981 183 L HN 0.007 nan 8.230 nan 0.000 0.462 184 L N 0.452 121.676 121.223 0.002 0.000 2.334 184 L HA 0.270 4.607 4.340 -0.005 0.000 0.275 184 L C -1.032 175.844 176.870 0.010 0.000 1.036 184 L CA -1.640 53.197 54.840 -0.006 0.000 0.807 184 L CB 0.914 43.017 42.059 0.073 0.000 1.231 184 L HN -0.187 nan 8.230 nan 0.000 0.438 185 P HA -0.136 nan 4.420 nan 0.000 0.217 185 P C 0.086 177.409 177.300 0.038 0.000 1.150 185 P CA 1.139 64.254 63.100 0.026 0.000 0.832 185 P CB 0.292 32.015 31.700 0.037 0.000 0.787 186 K N 1.211 121.650 120.400 0.066 0.000 2.253 186 K HA 0.187 4.504 4.320 -0.005 0.000 0.277 186 K C -0.310 176.307 176.600 0.030 0.000 1.053 186 K CA -0.498 55.815 56.287 0.043 0.000 0.892 186 K CB 0.555 33.083 32.500 0.047 0.000 1.102 186 K HN -0.101 nan 8.250 nan 0.000 0.469 187 K N 3.442 123.845 120.400 0.005 0.000 2.349 187 K HA 0.082 4.398 4.320 -0.005 0.000 0.289 187 K C 0.050 176.625 176.600 -0.042 0.000 1.064 187 K CA -0.533 55.744 56.287 -0.016 0.000 0.947 187 K CB 0.788 33.276 32.500 -0.019 0.000 1.007 187 K HN 0.385 nan 8.250 nan 0.000 0.478 188 V N 0.753 120.616 119.914 -0.085 0.000 2.649 188 V HA 0.206 4.323 4.120 -0.005 0.000 0.292 188 V C 0.354 176.341 176.094 -0.179 0.000 1.055 188 V CA -1.035 61.176 62.300 -0.147 0.000 1.023 188 V CB 1.182 32.840 31.823 -0.274 0.000 0.992 188 V HN 0.344 nan 8.190 nan 0.000 0.480 189 V N 3.702 123.524 119.914 -0.153 0.000 2.555 189 V HA 0.167 4.283 4.120 -0.005 0.000 0.286 189 V C 0.402 176.328 176.094 -0.281 0.000 1.044 189 V CA -0.049 62.154 62.300 -0.162 0.000 1.026 189 V CB 0.734 32.504 31.823 -0.089 0.000 0.981 189 V HN 1.111 nan 8.190 nan 0.000 0.480 190 C N 6.765 125.875 119.300 -0.317 0.000 2.298 190 C HA 0.585 5.042 4.460 -0.005 0.000 0.323 190 C C 0.188 174.863 174.990 -0.525 0.000 1.284 190 C CA -0.757 57.985 59.018 -0.459 0.000 1.577 190 C CB -0.226 27.272 27.740 -0.404 0.000 2.249 190 C HN 0.709 nan 8.230 nan 0.000 0.497 191 I N 3.520 123.825 120.570 -0.441 0.000 2.330 191 I HA 0.308 4.475 4.170 -0.005 0.000 0.289 191 I C -0.146 175.821 176.117 -0.249 0.000 1.001 191 I CA -0.116 60.977 61.300 -0.345 0.000 1.193 191 I CB 0.635 38.475 38.000 -0.267 0.000 1.345 191 I HN 0.727 nan 8.210 nan 0.000 0.461 192 H N 5.051 124.083 119.070 -0.063 0.000 2.457 192 H HA 0.402 4.955 4.556 -0.006 0.000 0.335 192 H C -0.538 174.743 175.328 -0.079 0.000 1.115 192 H CA -1.033 54.986 56.048 -0.049 0.000 1.219 192 H CB 1.232 30.973 29.762 -0.035 0.000 1.471 192 H HN 0.468 nan 8.280 nan 0.000 0.491 193 N N 3.696 122.425 118.700 0.048 0.000 2.487 193 N HA 0.190 4.927 4.740 -0.005 0.000 0.292 193 N C -2.541 172.916 175.510 -0.089 0.000 1.108 193 N CA -1.764 51.247 53.050 -0.064 0.000 0.956 193 N CB 1.292 39.722 38.487 -0.095 0.000 1.176 193 N HN 0.406 nan 8.380 nan 0.000 0.484 194 P HA 0.078 nan 4.420 nan 0.000 0.272 194 P C -0.367 176.837 177.300 -0.160 0.000 1.230 194 P CA -0.230 62.776 63.100 -0.155 0.000 0.788 194 P CB 0.705 32.287 31.700 -0.196 0.000 0.949 195 V N 3.168 123.031 119.914 -0.085 0.000 2.432 195 V HA 0.175 4.292 4.120 -0.005 0.000 0.275 195 V C 0.804 176.882 176.094 -0.028 0.000 1.043 195 V CA -0.558 61.711 62.300 -0.052 0.000 0.925 195 V CB 0.397 32.202 31.823 -0.030 0.000 0.985 195 V HN 0.340 nan 8.190 nan 0.000 0.466 196 L N 3.847 125.065 121.223 -0.008 0.000 2.439 196 L HA 0.287 4.624 4.340 -0.005 0.000 0.269 196 L C 0.854 177.759 176.870 0.058 0.000 1.179 196 L CA 0.031 54.902 54.840 0.051 0.000 0.828 196 L CB 0.617 42.739 42.059 0.106 0.000 1.106 196 L HN 0.611 nan 8.230 nan 0.000 0.467 197 T N 1.389 115.995 114.554 0.085 0.000 2.913 197 T HA 0.257 4.604 4.350 -0.005 0.000 0.297 197 T C 0.564 175.304 174.700 0.067 0.000 1.029 197 T CA -0.358 61.785 62.100 0.071 0.000 1.104 197 T CB 1.265 70.194 68.868 0.101 0.000 0.964 197 T HN 0.763 nan 8.240 nan 0.000 0.532 198 G N 0.999 109.821 108.800 0.037 0.000 2.594 198 G HA2 0.313 4.270 3.960 -0.005 0.000 0.243 198 G HA3 0.313 4.270 3.960 -0.005 0.000 0.243 198 G C 1.097 176.023 174.900 0.044 0.000 1.229 198 G CA -0.681 44.435 45.100 0.027 0.000 0.843 198 G HN 0.799 nan 8.290 nan 0.000 0.578 199 L N 0.441 121.683 121.223 0.032 0.000 2.127 199 L HA -0.104 4.233 4.340 -0.005 0.000 0.211 199 L C 2.287 179.199 176.870 0.069 0.000 1.089 199 L CA 1.599 56.468 54.840 0.048 0.000 0.757 199 L CB -0.220 41.846 42.059 0.012 0.000 0.899 199 L HN 0.717 nan 8.230 nan 0.000 0.434 200 D N -0.777 119.639 120.400 0.027 0.000 2.349 200 D HA 0.022 4.659 4.640 -0.005 0.000 0.224 200 D C 1.507 177.771 176.300 -0.060 0.000 1.029 200 D CA 0.664 54.675 54.000 0.018 0.000 0.879 200 D CB -0.135 40.652 40.800 -0.022 0.000 0.906 200 D HN 0.220 nan 8.370 nan 0.000 0.528 201 G N 0.347 109.125 108.800 -0.036 0.000 2.166 201 G HA2 -0.381 3.576 3.960 -0.005 0.000 0.260 201 G HA3 -0.381 3.576 3.960 -0.005 0.000 0.260 201 G C 0.805 175.547 174.900 -0.264 0.000 0.986 201 G CA 0.522 45.511 45.100 -0.185 0.000 0.683 201 G HN 0.478 nan 8.290 nan 0.000 0.527 202 E N -0.551 119.551 120.200 -0.163 0.000 2.452 202 E HA 0.381 4.728 4.350 -0.005 0.000 0.197 202 E C 1.459 178.011 176.600 -0.080 0.000 1.022 202 E CA 0.530 56.847 56.400 -0.139 0.000 0.890 202 E CB 0.562 30.196 29.700 -0.110 0.000 0.918 202 E HN 0.653 nan 8.360 nan 0.000 0.496 203 G N 0.214 108.982 108.800 -0.053 0.000 2.753 203 G HA2 0.240 4.196 3.960 -0.005 0.000 0.303 203 G HA3 0.240 4.196 3.960 -0.005 0.000 0.303 203 G C -1.271 173.621 174.900 -0.014 0.000 1.242 203 G CA -0.749 44.332 45.100 -0.031 0.000 0.810 203 G HN -0.216 nan 8.290 nan 0.000 0.515 204 K N 0.644 121.039 120.400 -0.007 0.000 2.202 204 K HA 0.338 4.655 4.320 -0.005 0.000 0.264 204 K C 0.411 177.009 176.600 -0.002 0.000 1.010 204 K CA -0.646 55.641 56.287 -0.000 0.000 0.940 204 K CB 1.224 33.722 32.500 -0.004 0.000 0.983 204 K HN 0.623 nan 8.250 nan 0.000 0.475 205 M N 1.784 121.381 119.600 -0.005 0.000 2.188 205 M HA 0.087 4.564 4.480 -0.005 0.000 0.354 205 M C -0.526 175.712 176.300 -0.103 0.000 1.342 205 M CA 0.470 55.749 55.300 -0.034 0.000 1.117 205 M CB 0.300 32.880 32.600 -0.033 0.000 1.670 205 M HN 0.708 nan 8.290 nan 0.000 0.466 206 S N 2.555 118.216 115.700 -0.065 0.000 2.570 206 S HA 0.388 4.855 4.470 -0.005 0.000 0.270 206 S C 0.137 174.793 174.600 0.093 0.000 1.149 206 S CA -0.630 57.545 58.200 -0.042 0.000 0.837 206 S CB 1.650 64.870 63.200 0.034 0.000 1.124 206 S HN 0.746 nan 8.310 nan 0.000 0.465 207 S N 1.516 117.279 115.700 0.106 0.000 2.400 207 S HA -0.109 4.357 4.470 -0.005 0.000 0.232 207 S C 1.931 176.696 174.600 0.274 0.000 1.025 207 S CA 1.774 60.074 58.200 0.167 0.000 0.993 207 S CB -0.565 62.733 63.200 0.163 0.000 0.808 207 S HN 1.052 nan 8.310 nan 0.000 0.478 208 S N 0.406 116.213 115.700 0.178 0.000 2.501 208 S HA 0.217 4.683 4.470 -0.005 0.000 0.220 208 S C 1.418 176.087 174.600 0.115 0.000 0.997 208 S CA 0.006 58.287 58.200 0.134 0.000 0.919 208 S CB 0.012 63.264 63.200 0.087 0.000 0.778 208 S HN 0.207 nan 8.310 nan 0.000 0.523 209 K N 1.081 121.556 120.400 0.125 0.000 2.379 209 K HA 0.221 4.538 4.320 -0.005 0.000 0.194 209 K C 1.179 177.801 176.600 0.036 0.000 1.031 209 K CA 0.583 56.911 56.287 0.068 0.000 1.037 209 K CB -0.360 32.167 32.500 0.045 0.000 0.824 209 K HN 0.534 nan 8.250 nan 0.000 0.516 210 G N 4.088 112.940 108.800 0.087 0.000 2.366 210 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.299 210 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.299 210 G C -0.064 174.626 174.900 -0.348 0.000 1.020 210 G CA 0.782 45.764 45.100 -0.197 0.000 1.026 210 G HN 0.471 nan 8.290 nan 0.000 0.512 211 N N -0.807 117.754 118.700 -0.232 0.000 2.433 211 N HA 0.412 5.149 4.740 -0.005 0.000 0.270 211 N C -0.067 175.385 175.510 -0.096 0.000 1.354 211 N CA -0.560 52.397 53.050 -0.155 0.000 0.889 211 N CB -0.115 38.344 38.487 -0.046 0.000 1.285 211 N HN 0.596 nan 8.380 nan 0.000 0.503 212 F N -1.302 118.607 119.950 -0.067 0.000 2.611 212 F HA 0.723 5.247 4.527 -0.006 0.000 0.324 212 F C -0.490 175.302 175.800 -0.013 0.000 1.061 212 F CA -1.804 56.147 58.000 -0.083 0.000 0.954 212 F CB 1.007 39.883 39.000 -0.207 0.000 1.301 212 F HN -0.244 nan 8.300 nan 0.000 0.482 213 I N 2.275 123.028 120.570 0.306 0.000 2.336 213 I HA 0.572 4.739 4.170 -0.005 0.000 0.292 213 I C 0.049 176.396 176.117 0.383 0.000 0.991 213 I CA -0.865 60.578 61.300 0.239 0.000 1.227 213 I CB 1.460 39.513 38.000 0.088 0.000 1.366 213 I HN 0.924 nan 8.210 nan 0.000 0.466 214 A N 5.285 128.335 122.820 0.383 0.000 2.316 214 A HA 0.383 4.700 4.320 -0.005 0.000 0.284 214 A C 1.096 178.732 177.584 0.086 0.000 1.115 214 A CA -0.565 51.635 52.037 0.271 0.000 0.812 214 A CB 0.998 20.190 19.000 0.320 0.000 1.064 214 A HN 0.757 nan 8.150 nan 0.000 0.489 215 V N -0.630 119.280 119.914 -0.007 0.000 2.867 215 V HA -0.103 4.014 4.120 -0.005 0.000 0.260 215 V C 0.946 176.987 176.094 -0.089 0.000 1.099 215 V CA 2.179 64.408 62.300 -0.119 0.000 1.122 215 V CB -0.837 30.839 31.823 -0.244 0.000 0.708 215 V HN 0.849 nan 8.190 nan 0.000 0.490 216 D N -1.353 119.030 120.400 -0.028 0.000 2.402 216 D HA 0.093 4.730 4.640 -0.005 0.000 0.216 216 D C 0.017 176.327 176.300 0.016 0.000 1.128 216 D CA -0.467 53.527 54.000 -0.010 0.000 0.833 216 D CB -0.403 40.404 40.800 0.012 0.000 0.971 216 D HN 0.386 nan 8.370 nan 0.000 0.503 217 D N 1.268 121.686 120.400 0.030 0.000 2.400 217 D HA 0.035 4.672 4.640 -0.005 0.000 0.238 217 D C 0.720 177.027 176.300 0.011 0.000 1.157 217 D CA 0.255 54.276 54.000 0.034 0.000 0.889 217 D CB 1.148 41.974 40.800 0.044 0.000 1.199 217 D HN 0.226 nan 8.370 nan 0.000 0.436 218 S N 1.579 117.285 115.700 0.009 0.000 2.603 218 S HA 0.223 4.690 4.470 -0.005 0.000 0.268 218 S C -1.821 172.780 174.600 0.002 0.000 1.317 218 S CA -1.047 57.155 58.200 0.002 0.000 1.012 218 S CB 1.490 64.691 63.200 0.002 0.000 0.926 218 S HN 0.136 nan 8.310 nan 0.000 0.539 219 P HA -0.150 nan 4.420 nan 0.000 0.216 219 P C 1.465 178.767 177.300 0.004 0.000 1.154 219 P CA 1.261 64.362 63.100 0.002 0.000 0.865 219 P CB 0.061 31.762 31.700 0.002 0.000 0.789 220 E N -0.584 119.618 120.200 0.003 0.000 2.106 220 E HA -0.206 4.141 4.350 -0.005 0.000 0.192 220 E C 2.024 178.625 176.600 0.002 0.000 0.984 220 E CA 1.018 57.420 56.400 0.004 0.000 0.806 220 E CB -0.401 29.300 29.700 0.002 0.000 0.750 220 E HN 0.445 nan 8.360 nan 0.000 0.458 221 E N 0.456 120.657 120.200 0.001 0.000 2.047 221 E HA -0.131 4.216 4.350 -0.005 0.000 0.191 221 E C 2.232 178.830 176.600 -0.002 0.000 0.987 221 E CA 0.700 57.098 56.400 -0.003 0.000 0.799 221 E CB -0.035 29.665 29.700 0.000 0.000 0.752 221 E HN 0.162 nan 8.360 nan 0.000 0.449 222 I N 0.642 121.214 120.570 0.003 0.000 2.127 222 I HA -0.333 3.834 4.170 -0.005 0.000 0.241 222 I C 2.625 178.746 176.117 0.007 0.000 1.075 222 I CA 1.373 62.676 61.300 0.004 0.000 1.334 222 I CB -0.318 37.684 38.000 0.003 0.000 1.040 222 I HN 0.081 nan 8.210 nan 0.000 0.405 223 R N 0.763 121.268 120.500 0.009 0.000 2.091 223 R HA -0.173 4.163 4.340 -0.005 0.000 0.238 223 R C 2.449 178.756 176.300 0.012 0.000 1.136 223 R CA 1.638 57.746 56.100 0.013 0.000 0.959 223 R CB -0.590 29.718 30.300 0.014 0.000 0.856 223 R HN 0.410 nan 8.270 nan 0.000 0.437 224 A N 1.333 124.157 122.820 0.006 0.000 1.930 224 A HA -0.163 4.154 4.320 -0.005 0.000 0.217 224 A C 1.938 179.522 177.584 0.001 0.000 1.175 224 A CA 1.287 53.327 52.037 0.004 0.000 0.627 224 A CB -0.226 18.772 19.000 -0.003 0.000 0.815 224 A HN 0.193 nan 8.150 nan 0.000 0.443 225 K N -0.515 119.881 120.400 -0.006 0.000 2.025 225 K HA -0.029 4.288 4.320 -0.005 0.000 0.207 225 K C 1.806 178.409 176.600 0.006 0.000 1.049 225 K CA 1.526 57.807 56.287 -0.011 0.000 0.933 225 K CB -0.332 32.155 32.500 -0.022 0.000 0.714 225 K HN 0.517 nan 8.250 nan 0.000 0.438 226 I N 1.210 121.788 120.570 0.014 0.000 2.226 226 I HA -0.278 3.889 4.170 -0.005 0.000 0.245 226 I C 2.540 178.673 176.117 0.027 0.000 1.100 226 I CA 1.001 62.315 61.300 0.024 0.000 1.374 226 I CB -0.185 37.830 38.000 0.025 0.000 1.057 226 I HN 0.100 nan 8.210 nan 0.000 0.413 227 K N 1.097 121.513 120.400 0.026 0.000 2.074 227 K HA -0.216 4.100 4.320 -0.005 0.000 0.209 227 K C 1.965 178.584 176.600 0.032 0.000 1.048 227 K CA 1.541 57.846 56.287 0.031 0.000 0.926 227 K CB -0.090 32.426 32.500 0.027 0.000 0.713 227 K HN 0.121 nan 8.250 nan 0.000 0.444 228 K N 0.289 120.705 120.400 0.027 0.000 2.459 228 K HA 0.102 4.419 4.320 -0.005 0.000 0.193 228 K C 0.243 176.870 176.600 0.046 0.000 1.030 228 K CA 0.036 56.341 56.287 0.030 0.000 1.026 228 K CB 0.119 32.628 32.500 0.016 0.000 0.809 228 K HN 0.123 nan 8.250 nan 0.000 0.504 229 A N 0.796 123.646 122.820 0.050 0.000 2.386 229 A HA 0.037 4.353 4.320 -0.005 0.000 0.248 229 A C -0.467 177.186 177.584 0.115 0.000 1.082 229 A CA -0.296 51.788 52.037 0.078 0.000 0.789 229 A CB -0.113 18.926 19.000 0.065 0.000 1.025 229 A HN 0.284 nan 8.150 nan 0.000 0.490 230 Y N 0.648 120.959 120.300 0.017 0.000 2.717 230 Y HA 0.238 4.784 4.550 -0.006 0.000 0.330 230 Y C 0.433 176.354 175.900 0.034 0.000 1.217 230 Y CA 0.639 58.754 58.100 0.025 0.000 1.506 230 Y CB 0.377 38.852 38.460 0.024 0.000 1.268 230 Y HN 0.758 nan 8.280 nan 0.000 0.561 231 C N 9.775 128.829 119.300 -0.409 0.000 2.706 231 C HA 0.297 4.754 4.460 -0.005 0.000 0.283 231 C C -2.888 171.970 174.990 -0.220 0.000 0.856 231 C CA -1.360 57.493 59.018 -0.276 0.000 0.951 231 C CB -1.268 26.420 27.740 -0.087 0.000 1.635 231 C HN 0.778 nan 8.230 nan 0.000 0.692 232 P HA 0.374 nan 4.420 nan 0.000 0.275 232 P C 0.018 177.271 177.300 -0.078 0.000 1.227 232 P CA 0.426 63.395 63.100 -0.218 0.000 0.781 232 P CB 0.772 32.327 31.700 -0.242 0.000 0.906 233 A N 2.609 125.307 122.820 -0.203 0.000 2.540 233 A HA 0.401 4.718 4.320 -0.005 0.000 0.239 233 A C 1.621 178.924 177.584 -0.468 0.000 1.061 233 A CA 0.798 52.564 52.037 -0.453 0.000 0.758 233 A CB -1.422 17.328 19.000 -0.417 0.000 0.991 233 A HN 0.899 nan 8.150 nan 0.000 0.502 234 G N 0.884 109.155 108.800 -0.882 0.000 2.245 234 G HA2 -0.218 3.738 3.960 -0.005 0.000 0.264 234 G HA3 -0.218 3.738 3.960 -0.005 0.000 0.264 234 G C 0.318 175.181 174.900 -0.062 0.000 0.985 234 G CA 0.408 45.242 45.100 -0.442 0.000 0.625 234 G HN 1.501 nan 8.290 nan 0.000 0.536 235 V N 1.222 121.195 119.914 0.098 0.000 2.364 235 V HA 0.455 4.572 4.120 -0.005 0.000 0.272 235 V C 1.368 177.623 176.094 0.268 0.000 1.036 235 V CA 0.123 62.515 62.300 0.154 0.000 0.880 235 V CB 1.539 33.398 31.823 0.061 0.000 0.991 235 V HN 0.112 nan 8.190 nan 0.000 0.460 236 V N 3.572 123.602 119.914 0.192 0.000 2.922 236 V HA 0.077 4.193 4.120 -0.005 0.000 0.242 236 V C 1.049 177.214 176.094 0.118 0.000 1.094 236 V CA 0.328 62.716 62.300 0.146 0.000 1.106 236 V CB 0.037 31.947 31.823 0.144 0.000 0.799 236 V HN 0.954 nan 8.190 nan 0.000 0.474 237 E N 1.549 121.823 120.200 0.122 0.000 2.351 237 E HA 0.218 4.565 4.350 -0.005 0.000 0.266 237 E C 1.072 177.767 176.600 0.158 0.000 1.031 237 E CA 0.676 57.149 56.400 0.122 0.000 0.911 237 E CB 0.039 29.802 29.700 0.104 0.000 0.986 237 E HN 0.467 nan 8.360 nan 0.000 0.446 238 G N 3.357 112.249 108.800 0.153 0.000 2.168 238 G HA2 -0.322 3.634 3.960 -0.005 0.000 0.257 238 G HA3 -0.322 3.634 3.960 -0.005 0.000 0.257 238 G C 0.088 175.155 174.900 0.278 0.000 0.997 238 G CA 0.353 45.565 45.100 0.186 0.000 0.708 238 G HN 0.641 nan 8.290 nan 0.000 0.520 239 N N 0.696 119.512 118.700 0.194 0.000 2.462 239 N HA 0.362 5.099 4.740 -0.005 0.000 0.242 239 N C -0.507 175.064 175.510 0.103 0.000 1.010 239 N CA -2.046 51.079 53.050 0.124 0.000 0.939 239 N CB 1.652 40.132 38.487 -0.012 0.000 1.127 239 N HN 0.102 nan 8.380 nan 0.000 0.509 240 P HA -0.090 nan 4.420 nan 0.000 0.223 240 P C 1.364 178.720 177.300 0.094 0.000 1.151 240 P CA 0.623 63.801 63.100 0.130 0.000 0.787 240 P CB 0.566 32.347 31.700 0.135 0.000 0.788 241 I N -1.107 119.482 120.570 0.031 0.000 2.333 241 I HA -0.093 4.074 4.170 -0.005 0.000 0.246 241 I C 2.425 178.526 176.117 -0.027 0.000 1.106 241 I CA 1.114 62.413 61.300 -0.003 0.000 1.411 241 I CB -1.437 36.530 38.000 -0.055 0.000 1.082 241 I HN -0.040 nan 8.210 nan 0.000 0.420 242 M N 0.548 120.092 119.600 -0.093 0.000 2.159 242 M HA -0.167 4.310 4.480 -0.005 0.000 0.263 242 M C 2.147 178.440 176.300 -0.011 0.000 1.063 242 M CA 1.466 56.738 55.300 -0.048 0.000 1.110 242 M CB -1.041 31.502 32.600 -0.094 0.000 1.374 242 M HN 0.292 nan 8.290 nan 0.000 0.411 243 E N 0.089 120.300 120.200 0.018 0.000 2.077 243 E HA -0.168 4.179 4.350 -0.005 0.000 0.193 243 E C 2.053 178.731 176.600 0.130 0.000 0.989 243 E CA 1.126 57.553 56.400 0.045 0.000 0.800 243 E CB -0.169 29.683 29.700 0.255 0.000 0.746 243 E HN 0.460 nan 8.360 nan 0.000 0.452 244 I N 1.090 121.796 120.570 0.228 0.000 2.226 244 I HA -0.280 3.886 4.170 -0.005 0.000 0.245 244 I C 2.545 178.823 176.117 0.269 0.000 1.100 244 I CA 0.943 62.486 61.300 0.404 0.000 1.374 244 I CB -0.293 37.868 38.000 0.268 0.000 1.057 244 I HN 0.094 nan 8.210 nan 0.000 0.413 245 A N 0.634 123.531 122.820 0.128 0.000 1.883 245 A HA -0.285 4.032 4.320 -0.005 0.000 0.217 245 A C 2.390 180.012 177.584 0.063 0.000 1.186 245 A CA 2.068 54.196 52.037 0.152 0.000 0.624 245 A CB -0.565 18.565 19.000 0.217 0.000 0.822 245 A HN 0.359 nan 8.150 nan 0.000 0.444 246 K N -1.567 118.570 120.400 -0.439 0.000 2.002 246 K HA -0.163 4.153 4.320 -0.005 0.000 0.209 246 K C 1.784 177.964 176.600 -0.700 0.000 1.048 246 K CA 1.937 57.569 56.287 -1.092 0.000 0.930 246 K CB -0.315 31.058 32.500 -1.878 0.000 0.714 246 K HN 0.618 nan 8.250 nan 0.000 0.438 247 Y N -1.552 118.535 120.300 -0.356 0.000 2.490 247 Y HA 0.016 4.563 4.550 -0.006 0.000 0.285 247 Y C 1.415 176.860 175.900 -0.760 0.000 1.117 247 Y CA 0.312 58.049 58.100 -0.605 0.000 1.262 247 Y CB 0.353 38.326 38.460 -0.812 0.000 1.043 247 Y HN 0.024 nan 8.280 nan 0.000 0.553 248 F N -2.003 118.007 119.950 0.101 0.000 2.680 248 F HA 0.213 4.737 4.527 -0.005 0.000 0.290 248 F C 0.157 175.989 175.800 0.054 0.000 1.114 248 F CA -0.358 57.691 58.000 0.082 0.000 1.333 248 F CB 0.184 39.259 39.000 0.126 0.000 1.091 248 F HN -0.230 nan 8.300 nan 0.000 0.606 249 L N 1.080 122.400 121.223 0.162 0.000 2.399 249 L HA 0.258 4.595 4.340 -0.005 0.000 0.266 249 L C 0.090 176.904 176.870 -0.094 0.000 1.114 249 L CA -0.679 54.155 54.840 -0.010 0.000 0.804 249 L CB 0.633 42.599 42.059 -0.154 0.000 1.146 249 L HN 0.065 nan 8.230 nan 0.000 0.451 250 E N 1.570 121.667 120.200 -0.171 0.000 2.277 250 E HA 0.454 4.801 4.350 -0.005 0.000 0.274 250 E C -1.525 174.865 176.600 -0.350 0.000 1.022 250 E CA -0.409 55.924 56.400 -0.112 0.000 0.853 250 E CB 1.011 30.699 29.700 -0.021 0.000 1.086 250 E HN 0.302 nan 8.360 nan 0.000 0.397 251 Y N 0.393 120.718 120.300 0.042 0.000 2.499 251 Y HA 0.333 4.880 4.550 -0.005 0.000 0.347 251 Y C -2.011 173.908 175.900 0.033 0.000 0.987 251 Y CA -2.594 55.530 58.100 0.040 0.000 1.044 251 Y CB 0.988 39.474 38.460 0.043 0.000 1.245 251 Y HN 0.428 nan 8.280 nan 0.000 0.461 252 P HA 0.138 nan 4.420 nan 0.000 0.266 252 P C -1.343 175.987 177.300 0.050 0.000 1.195 252 P CA -0.242 62.951 63.100 0.154 0.000 0.768 252 P CB 0.532 32.289 31.700 0.096 0.000 0.838 253 L N 2.667 123.921 121.223 0.051 0.000 2.313 253 L HA 0.475 4.811 4.340 -0.005 0.000 0.283 253 L C -0.500 176.380 176.870 0.018 0.000 1.013 253 L CA 0.139 54.936 54.840 -0.071 0.000 0.816 253 L CB 1.591 43.511 42.059 -0.233 0.000 1.236 253 L HN 0.243 nan 8.230 nan 0.000 0.419 254 T N 6.716 121.273 114.554 0.005 0.000 2.743 254 T HA 0.521 4.868 4.350 -0.005 0.000 0.292 254 T C 0.074 174.790 174.700 0.028 0.000 0.972 254 T CA 0.023 62.139 62.100 0.026 0.000 0.967 254 T CB 0.217 69.099 68.868 0.024 0.000 0.926 254 T HN 0.436 nan 8.240 nan 0.000 0.459 255 I N 4.375 124.973 120.570 0.046 0.000 2.312 255 I HA 0.226 4.393 4.170 -0.005 0.000 0.291 255 I C 0.610 176.762 176.117 0.058 0.000 1.031 255 I CA -0.843 60.490 61.300 0.055 0.000 1.293 255 I CB 0.676 38.720 38.000 0.074 0.000 1.403 255 I HN 0.210 nan 8.210 nan 0.000 0.484 256 K N 7.618 128.050 120.400 0.054 0.000 2.368 256 K HA 0.376 4.693 4.320 -0.005 0.000 0.282 256 K C -0.410 176.237 176.600 0.078 0.000 1.035 256 K CA -0.175 56.146 56.287 0.056 0.000 0.973 256 K CB 0.786 33.314 32.500 0.046 0.000 0.957 256 K HN 0.601 nan 8.250 nan 0.000 0.474 257 R N 2.230 122.781 120.500 0.084 0.000 2.668 257 R HA 0.380 4.717 4.340 -0.005 0.000 0.272 257 R C -2.813 173.540 176.300 0.089 0.000 1.019 257 R CA -2.100 54.076 56.100 0.125 0.000 0.894 257 R CB 0.479 30.880 30.300 0.168 0.000 1.228 257 R HN 0.267 nan 8.270 nan 0.000 0.460 258 P HA -0.064 nan 4.420 nan 0.000 0.266 258 P C 0.212 177.479 177.300 -0.057 0.000 1.193 258 P CA 0.040 63.108 63.100 -0.053 0.000 0.770 258 P CB 0.605 32.163 31.700 -0.237 0.000 0.836 259 E N 2.835 122.993 120.200 -0.070 0.000 2.219 259 E HA -0.229 4.118 4.350 -0.005 0.000 0.198 259 E C 1.479 178.031 176.600 -0.080 0.000 0.998 259 E CA 1.424 57.795 56.400 -0.049 0.000 0.818 259 E CB -0.159 29.513 29.700 -0.046 0.000 0.741 259 E HN 0.621 nan 8.360 nan 0.000 0.477 260 K N -0.562 119.713 120.400 -0.209 0.000 2.362 260 K HA -0.045 4.272 4.320 -0.005 0.000 0.200 260 K C 1.438 177.936 176.600 -0.170 0.000 1.046 260 K CA 1.018 57.138 56.287 -0.279 0.000 0.952 260 K CB -0.161 32.056 32.500 -0.473 0.000 0.753 260 K HN 0.096 nan 8.250 nan 0.000 0.466 261 F N -0.082 119.860 119.950 -0.013 0.000 2.661 261 F HA 0.321 4.844 4.527 -0.006 0.000 0.306 261 F C 1.078 176.879 175.800 0.001 0.000 1.094 261 F CA -0.296 57.695 58.000 -0.015 0.000 1.254 261 F CB 1.656 40.642 39.000 -0.024 0.000 1.040 261 F HN 0.326 nan 8.300 nan 0.000 0.562 262 G N 0.292 109.181 108.800 0.149 0.000 2.229 262 G HA2 0.069 4.026 3.960 -0.005 0.000 0.189 262 G HA3 0.069 4.026 3.960 -0.005 0.000 0.189 262 G C 0.559 175.502 174.900 0.071 0.000 1.000 262 G CA -0.269 44.889 45.100 0.097 0.000 0.663 262 G HN 0.928 nan 8.290 nan 0.000 0.493 263 G N -0.118 108.724 108.800 0.070 0.000 2.855 263 G HA2 0.132 4.088 3.960 -0.005 0.000 0.352 263 G HA3 0.132 4.088 3.960 -0.005 0.000 0.352 263 G C -0.373 174.561 174.900 0.057 0.000 1.415 263 G CA 0.139 45.267 45.100 0.047 0.000 0.871 263 G HN 0.920 nan 8.290 nan 0.000 0.543 264 D N -0.657 119.769 120.400 0.045 0.000 2.506 264 D HA 0.344 4.981 4.640 -0.005 0.000 0.234 264 D C 0.417 176.747 176.300 0.050 0.000 1.143 264 D CA 0.467 54.495 54.000 0.048 0.000 0.871 264 D CB 1.282 42.104 40.800 0.037 0.000 1.190 264 D HN 0.578 nan 8.370 nan 0.000 0.459 265 L N 1.962 123.219 121.223 0.056 0.000 2.376 265 L HA 0.316 4.653 4.340 -0.005 0.000 0.275 265 L C -0.631 176.274 176.870 0.058 0.000 0.987 265 L CA -0.277 54.598 54.840 0.058 0.000 0.828 265 L CB 1.986 44.087 42.059 0.070 0.000 1.249 265 L HN 0.181 nan 8.230 nan 0.000 0.409 266 T N 4.841 119.427 114.554 0.055 0.000 2.749 266 T HA 0.596 4.943 4.350 -0.005 0.000 0.287 266 T C -0.596 174.148 174.700 0.075 0.000 0.970 266 T CA -0.328 61.808 62.100 0.060 0.000 0.980 266 T CB 1.073 69.971 68.868 0.050 0.000 0.924 266 T HN 0.548 nan 8.240 nan 0.000 0.456 267 V N 2.361 122.340 119.914 0.109 0.000 2.448 267 V HA 0.561 4.678 4.120 -0.005 0.000 0.295 267 V C 0.311 176.520 176.094 0.193 0.000 1.025 267 V CA -0.773 61.606 62.300 0.132 0.000 0.859 267 V CB 1.773 33.682 31.823 0.143 0.000 0.988 267 V HN 0.682 nan 8.190 nan 0.000 0.431 268 N N 2.982 121.753 118.700 0.118 0.000 2.422 268 N HA 0.088 4.824 4.740 -0.005 0.000 0.181 268 N C 0.510 176.072 175.510 0.086 0.000 1.080 268 N CA 0.988 54.108 53.050 0.117 0.000 0.893 268 N CB 0.466 38.988 38.487 0.058 0.000 0.973 268 N HN 1.034 nan 8.380 nan 0.000 0.456 269 S N -1.709 113.959 115.700 -0.053 0.000 2.565 269 S HA 0.171 4.638 4.470 -0.005 0.000 0.269 269 S C 0.338 174.518 174.600 -0.701 0.000 1.153 269 S CA -0.848 57.110 58.200 -0.403 0.000 0.835 269 S CB 0.917 63.986 63.200 -0.219 0.000 1.122 269 S HN 0.058 nan 8.310 nan 0.000 0.462 270 Y N 2.123 121.701 120.300 -1.202 0.000 2.207 270 Y HA -0.144 4.403 4.550 -0.005 0.000 0.287 270 Y C 2.259 177.969 175.900 -0.316 0.000 1.156 270 Y CA 2.526 60.191 58.100 -0.725 0.000 1.182 270 Y CB -0.250 37.885 38.460 -0.543 0.000 0.979 270 Y HN 0.813 nan 8.280 nan 0.000 0.521 271 E N 0.305 120.259 120.200 -0.411 0.000 2.110 271 E HA -0.219 4.128 4.350 -0.005 0.000 0.193 271 E C 1.803 178.228 176.600 -0.292 0.000 0.988 271 E CA 1.654 57.849 56.400 -0.341 0.000 0.804 271 E CB -0.623 28.982 29.700 -0.159 0.000 0.745 271 E HN 0.689 nan 8.360 nan 0.000 0.458 272 E N 0.836 120.903 120.200 -0.223 0.000 2.047 272 E HA -0.140 4.207 4.350 -0.005 0.000 0.191 272 E C 2.235 178.751 176.600 -0.140 0.000 0.987 272 E CA 0.724 57.043 56.400 -0.135 0.000 0.799 272 E CB -0.241 29.418 29.700 -0.069 0.000 0.752 272 E HN 0.073 nan 8.360 nan 0.000 0.449 273 L N 1.817 122.931 121.223 -0.181 0.000 2.013 273 L HA -0.256 4.081 4.340 -0.005 0.000 0.212 273 L C 2.271 179.037 176.870 -0.173 0.000 1.073 273 L CA 1.971 56.740 54.840 -0.118 0.000 0.753 273 L CB -0.316 41.708 42.059 -0.059 0.000 0.890 273 L HN 0.090 nan 8.230 nan 0.000 0.432 274 E N -1.425 118.514 120.200 -0.435 0.000 2.077 274 E HA -0.242 4.104 4.350 -0.005 0.000 0.193 274 E C 2.283 178.823 176.600 -0.101 0.000 0.989 274 E CA 1.227 57.431 56.400 -0.328 0.000 0.800 274 E CB -0.168 29.201 29.700 -0.551 0.000 0.746 274 E HN 0.582 nan 8.360 nan 0.000 0.452 275 S N 0.059 115.686 115.700 -0.121 0.000 2.359 275 S HA -0.152 4.314 4.470 -0.005 0.000 0.224 275 S C 1.994 176.581 174.600 -0.022 0.000 1.035 275 S CA 1.164 59.328 58.200 -0.060 0.000 1.018 275 S CB -0.263 62.898 63.200 -0.066 0.000 0.876 275 S HN 0.283 nan 8.310 nan 0.000 0.448 276 L N -0.356 120.863 121.223 -0.006 0.000 2.083 276 L HA -0.033 4.303 4.340 -0.005 0.000 0.209 276 L C 2.300 179.196 176.870 0.043 0.000 1.083 276 L CA 1.489 56.342 54.840 0.021 0.000 0.752 276 L CB -0.545 41.540 42.059 0.042 0.000 0.899 276 L HN 0.352 nan 8.230 nan 0.000 0.433 277 F N 0.884 120.794 119.950 -0.066 0.000 2.113 277 F HA -0.179 4.345 4.527 -0.005 0.000 0.297 277 F C 2.495 178.256 175.800 -0.065 0.000 1.103 277 F CA 1.537 59.500 58.000 -0.063 0.000 1.248 277 F CB -0.078 38.884 39.000 -0.063 0.000 0.999 277 F HN -0.170 nan 8.300 nan 0.000 0.475 278 K N -0.094 120.328 120.400 0.037 0.000 2.103 278 K HA -0.214 4.102 4.320 -0.005 0.000 0.207 278 K C 1.396 177.927 176.600 -0.116 0.000 1.048 278 K CA 1.854 58.113 56.287 -0.048 0.000 0.930 278 K CB -0.394 32.108 32.500 0.002 0.000 0.716 278 K HN 0.257 nan 8.250 nan 0.000 0.444 279 N N 0.322 118.967 118.700 -0.093 0.000 2.461 279 N HA 0.011 4.747 4.740 -0.005 0.000 0.188 279 N C -0.620 174.820 175.510 -0.117 0.000 1.134 279 N CA 0.326 53.325 53.050 -0.086 0.000 0.878 279 N CB 0.292 38.748 38.487 -0.051 0.000 0.972 279 N HN 0.058 nan 8.380 nan 0.000 0.456 280 K N -0.906 119.374 120.400 -0.199 0.000 3.281 280 K HA -0.246 4.070 4.320 -0.005 0.000 0.295 280 K C -0.049 176.477 176.600 -0.123 0.000 1.233 280 K CA 0.681 56.830 56.287 -0.230 0.000 0.866 280 K CB -1.335 31.048 32.500 -0.195 0.000 1.265 280 K HN 0.428 nan 8.250 nan 0.000 0.482 281 E N 0.189 120.342 120.200 -0.078 0.000 2.435 281 E HA -0.026 4.321 4.350 -0.005 0.000 0.195 281 E C 0.093 176.698 176.600 0.009 0.000 1.029 281 E CA 0.371 56.758 56.400 -0.021 0.000 0.865 281 E CB 0.224 29.922 29.700 -0.003 0.000 0.833 281 E HN 0.157 nan 8.360 nan 0.000 0.510 282 L N 0.964 122.187 121.223 -0.001 0.000 2.343 282 L HA 0.226 4.563 4.340 -0.005 0.000 0.278 282 L C -0.849 176.057 176.870 0.059 0.000 0.996 282 L CA -0.704 54.190 54.840 0.090 0.000 0.831 282 L CB 1.231 43.406 42.059 0.193 0.000 1.232 282 L HN -0.039 nan 8.230 nan 0.000 0.413 283 H N 6.148 125.204 119.070 -0.023 0.000 2.652 283 H HA 0.242 4.794 4.556 -0.006 0.000 0.349 283 H C -1.945 173.436 175.328 0.089 0.000 1.099 283 H CA -1.238 54.774 56.048 -0.061 0.000 1.417 283 H CB 1.825 31.488 29.762 -0.164 0.000 1.457 283 H HN 0.496 nan 8.280 nan 0.000 0.568 284 P HA -0.236 nan 4.420 nan 0.000 0.218 284 P C 1.880 179.277 177.300 0.163 0.000 1.154 284 P CA 1.677 64.832 63.100 0.092 0.000 0.872 284 P CB 0.025 31.660 31.700 -0.108 0.000 0.790 285 M N -0.811 118.994 119.600 0.342 0.000 2.117 285 M HA -0.176 4.301 4.480 -0.005 0.000 0.262 285 M C 1.180 177.566 176.300 0.143 0.000 1.065 285 M CA 1.946 57.377 55.300 0.218 0.000 1.114 285 M CB -0.329 32.358 32.600 0.144 0.000 1.361 285 M HN -0.154 nan 8.290 nan 0.000 0.408 286 D N 0.203 120.695 120.400 0.154 0.000 2.194 286 D HA -0.107 4.530 4.640 -0.005 0.000 0.204 286 D C 2.059 178.428 176.300 0.114 0.000 0.964 286 D CA 0.808 54.882 54.000 0.122 0.000 0.846 286 D CB -0.212 40.663 40.800 0.124 0.000 0.962 286 D HN 0.412 nan 8.370 nan 0.000 0.490 287 L N 1.146 122.448 121.223 0.132 0.000 1.994 287 L HA -0.194 4.143 4.340 -0.005 0.000 0.208 287 L C 2.257 179.159 176.870 0.053 0.000 1.071 287 L CA 1.489 56.381 54.840 0.086 0.000 0.745 287 L CB -0.111 41.981 42.059 0.054 0.000 0.892 287 L HN -0.066 nan 8.230 nan 0.000 0.431 288 K N -0.293 120.142 120.400 0.058 0.000 2.044 288 K HA -0.210 4.107 4.320 -0.005 0.000 0.210 288 K C 1.830 178.458 176.600 0.047 0.000 1.049 288 K CA 1.795 58.108 56.287 0.045 0.000 0.927 288 K CB -0.190 32.340 32.500 0.051 0.000 0.713 288 K HN 0.379 nan 8.250 nan 0.000 0.443 289 N N 0.638 119.373 118.700 0.059 0.000 2.120 289 N HA -0.142 4.594 4.740 -0.005 0.000 0.188 289 N C 1.727 177.264 175.510 0.045 0.000 1.024 289 N CA 1.440 54.522 53.050 0.053 0.000 0.852 289 N CB -0.353 38.172 38.487 0.064 0.000 1.003 289 N HN 0.204 nan 8.380 nan 0.000 0.424 290 A N 0.776 123.626 122.820 0.049 0.000 1.877 290 A HA -0.070 4.246 4.320 -0.005 0.000 0.216 290 A C 2.559 180.160 177.584 0.029 0.000 1.186 290 A CA 1.362 53.422 52.037 0.038 0.000 0.620 290 A CB -0.843 18.184 19.000 0.044 0.000 0.822 290 A HN 0.098 nan 8.150 nan 0.000 0.443 291 V N -0.030 119.904 119.914 0.034 0.000 2.295 291 V HA -0.256 3.860 4.120 -0.005 0.000 0.246 291 V C 3.082 179.196 176.094 0.033 0.000 1.049 291 V CA 1.970 64.292 62.300 0.037 0.000 1.024 291 V CB -1.326 30.522 31.823 0.041 0.000 0.648 291 V HN 0.626 nan 8.190 nan 0.000 0.447 292 A N -0.249 122.590 122.820 0.030 0.000 1.892 292 A HA -0.240 4.076 4.320 -0.005 0.000 0.218 292 A C 2.191 179.787 177.584 0.021 0.000 1.188 292 A CA 1.948 54.000 52.037 0.024 0.000 0.631 292 A CB -0.470 18.545 19.000 0.025 0.000 0.822 292 A HN 0.536 nan 8.150 nan 0.000 0.447 293 E N -0.064 120.150 120.200 0.022 0.000 2.072 293 E HA -0.128 4.219 4.350 -0.005 0.000 0.191 293 E C 1.988 178.598 176.600 0.016 0.000 0.985 293 E CA 1.064 57.475 56.400 0.019 0.000 0.801 293 E CB -0.358 29.354 29.700 0.020 0.000 0.750 293 E HN 0.632 nan 8.360 nan 0.000 0.452 294 E N 0.918 121.127 120.200 0.015 0.000 2.106 294 E HA -0.076 4.270 4.350 -0.005 0.000 0.192 294 E C 2.312 178.929 176.600 0.029 0.000 0.984 294 E CA 0.165 56.573 56.400 0.013 0.000 0.806 294 E CB -0.315 29.382 29.700 -0.006 0.000 0.750 294 E HN 0.227 nan 8.360 nan 0.000 0.458 295 L N 0.730 121.972 121.223 0.032 0.000 2.017 295 L HA -0.176 4.160 4.340 -0.005 0.000 0.208 295 L C 2.438 179.314 176.870 0.011 0.000 1.073 295 L CA 1.097 55.954 54.840 0.028 0.000 0.745 295 L CB -0.298 41.766 42.059 0.008 0.000 0.894 295 L HN 0.117 nan 8.230 nan 0.000 0.432 296 I N -0.059 120.515 120.570 0.007 0.000 2.151 296 I HA -0.394 3.772 4.170 -0.005 0.000 0.243 296 I C 2.572 178.691 176.117 0.005 0.000 1.080 296 I CA 1.550 62.851 61.300 0.002 0.000 1.339 296 I CB -0.268 37.735 38.000 0.005 0.000 1.039 296 I HN 0.247 nan 8.210 nan 0.000 0.409 297 K N 0.504 120.912 120.400 0.014 0.000 2.057 297 K HA -0.146 4.171 4.320 -0.005 0.000 0.207 297 K C 2.095 178.712 176.600 0.028 0.000 1.049 297 K CA 1.421 57.719 56.287 0.018 0.000 0.931 297 K CB -0.159 32.353 32.500 0.020 0.000 0.714 297 K HN 0.298 nan 8.250 nan 0.000 0.440 298 I N 0.958 121.555 120.570 0.046 0.000 2.252 298 I HA -0.265 3.902 4.170 -0.005 0.000 0.245 298 I C 1.966 178.112 176.117 0.048 0.000 1.102 298 I CA 1.185 62.536 61.300 0.085 0.000 1.385 298 I CB -0.042 38.045 38.000 0.146 0.000 1.064 298 I HN 0.108 nan 8.210 nan 0.000 0.414 299 L N 0.025 121.243 121.223 -0.008 0.000 2.418 299 L HA -0.079 4.257 4.340 -0.005 0.000 0.218 299 L C 2.489 179.320 176.870 -0.065 0.000 1.125 299 L CA 0.411 55.199 54.840 -0.088 0.000 0.835 299 L CB -0.548 41.447 42.059 -0.106 0.000 0.953 299 L HN 0.301 nan 8.230 nan 0.000 0.454 300 E N 1.605 121.789 120.200 -0.027 0.000 2.058 300 E HA -0.225 4.122 4.350 -0.005 0.000 0.194 300 E C -0.587 176.000 176.600 -0.021 0.000 0.997 300 E CA 1.622 58.010 56.400 -0.019 0.000 0.801 300 E CB -0.795 28.903 29.700 -0.005 0.000 0.746 300 E HN 0.314 nan 8.360 nan 0.000 0.450 301 P HA -0.090 nan 4.420 nan 0.000 0.218 301 P C 1.482 178.766 177.300 -0.027 0.000 1.149 301 P CA 1.113 64.208 63.100 -0.009 0.000 0.817 301 P CB -0.101 31.605 31.700 0.009 0.000 0.785 302 I N -0.741 119.795 120.570 -0.057 0.000 2.133 302 I HA -0.203 3.964 4.170 -0.005 0.000 0.238 302 I C 2.739 178.812 176.117 -0.073 0.000 1.074 302 I CA 1.280 62.526 61.300 -0.090 0.000 1.342 302 I CB -0.452 37.439 38.000 -0.182 0.000 1.053 302 I HN -0.196 nan 8.210 nan 0.000 0.404 303 R N 1.386 121.846 120.500 -0.067 0.000 2.117 303 R HA -0.273 4.064 4.340 -0.005 0.000 0.243 303 R C 2.304 178.588 176.300 -0.026 0.000 1.143 303 R CA 2.033 58.108 56.100 -0.042 0.000 0.968 303 R CB -0.179 30.101 30.300 -0.033 0.000 0.863 303 R HN 0.238 nan 8.270 nan 0.000 0.444 304 K N 0.154 120.540 120.400 -0.024 0.000 2.057 304 K HA -0.149 4.168 4.320 -0.005 0.000 0.206 304 K C 2.122 178.714 176.600 -0.014 0.000 1.050 304 K CA 1.437 57.715 56.287 -0.015 0.000 0.935 304 K CB 0.012 32.506 32.500 -0.010 0.000 0.715 304 K HN 0.166 nan 8.250 nan 0.000 0.439 305 R N 0.551 121.040 120.500 -0.019 0.000 2.073 305 R HA -0.036 4.301 4.340 -0.005 0.000 0.234 305 R C 0.573 176.861 176.300 -0.019 0.000 1.134 305 R CA 0.814 56.902 56.100 -0.019 0.000 0.952 305 R CB -0.624 29.662 30.300 -0.023 0.000 0.850 305 R HN 0.170 nan 8.270 nan 0.000 0.433 306 L N 2.934 124.144 121.223 -0.022 0.000 2.742 306 L HA 0.030 4.367 4.340 -0.005 0.000 0.275 306 L C -0.228 176.642 176.870 -0.001 0.000 1.141 306 L CA 0.633 55.471 54.840 -0.004 0.000 0.987 306 L CB -0.459 41.604 42.059 0.008 0.000 1.319 306 L HN 0.236 nan 8.230 nan 0.000 0.478 307 L N 0.000 121.222 121.223 -0.002 0.000 2.949 307 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 307 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 307 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 307 L HN 0.000 nan 8.230 nan 0.000 0.502