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 2ekl_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIYTVKALIT DPIDEILIKT LREKGIQVDY MPEISKEELL NIIGNYDIIV DATA SEQUENCE VRSRTKVTKD VIEKGKKLKI IARAGIGLDN IDTEEAEKRN IKVVYAPGAS DATA SEQUENCE TDSAVELTIG LMIAAARKMY TSMALAKSGI FKKIEGLELA GKTIGIVGFG DATA SEQUENCE RIGTKVGIIA NAMGMKVLAY DILDIREKAE KINAKAVSLE ELLKNSDVIS DATA SEQUENCE LHVTVSKDAK PIIDYPQFEL MKDNVIIVNT SRAVAVNGKA LLDYIKKGKV DATA SEQUENCE YAYATDVFWN EPPKEEWELE LLKHERVIVT THIGAQTKEA QKRVAEMTTQ DATA SEQUENCE NLLNAMKELG MI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.617 177.584 0.054 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 19.014 19.000 0.022 0.000 0.831 3 I N 1.496 122.095 120.570 0.048 0.000 2.441 3 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 3 I C 0.014 176.190 176.117 0.098 0.000 1.049 3 I CA 0.045 61.388 61.300 0.072 0.000 1.381 3 I CB 0.701 38.729 38.000 0.047 0.000 1.409 3 I HN 0.741 nan 8.210 nan 0.000 0.523 4 Y N 5.666 125.966 120.300 0.000 0.000 2.597 4 Y HA 0.027 4.577 4.550 -0.000 0.000 0.336 4 Y C 0.811 176.712 175.900 0.002 0.000 1.216 4 Y CA -0.070 58.030 58.100 -0.000 0.000 1.463 4 Y CB 0.633 39.094 38.460 0.002 0.000 1.303 4 Y HN 0.587 nan 8.280 nan 0.000 0.576 5 T N 4.009 118.357 114.554 -0.343 0.000 2.815 5 T HA 0.480 4.830 4.350 -0.000 0.000 0.289 5 T C -0.869 173.637 174.700 -0.322 0.000 1.000 5 T CA -0.921 61.065 62.100 -0.190 0.000 0.958 5 T CB 0.638 69.393 68.868 -0.188 0.000 0.944 5 T HN 0.604 nan 8.240 nan 0.000 0.442 6 V N 3.513 123.387 119.914 -0.065 0.000 2.607 6 V HA 0.578 4.698 4.120 -0.000 0.000 0.289 6 V C -0.545 175.560 176.094 0.019 0.000 1.053 6 V CA -0.486 61.833 62.300 0.031 0.000 0.996 6 V CB 0.792 32.704 31.823 0.149 0.000 0.995 6 V HN 0.931 nan 8.190 nan 0.000 0.476 7 K N 5.607 126.038 120.400 0.052 0.000 2.292 7 K HA 0.788 5.108 4.320 -0.000 0.000 0.257 7 K C -0.784 175.994 176.600 0.298 0.000 0.940 7 K CA -0.473 55.896 56.287 0.136 0.000 0.811 7 K CB 2.119 34.629 32.500 0.017 0.000 1.120 7 K HN 0.859 nan 8.250 nan 0.000 0.428 8 A N 2.992 125.969 122.820 0.263 0.000 2.355 8 A HA 0.598 4.918 4.320 -0.000 0.000 0.317 8 A C -1.482 176.078 177.584 -0.040 0.000 1.094 8 A CA -0.726 51.394 52.037 0.139 0.000 0.764 8 A CB 0.925 19.965 19.000 0.067 0.000 1.230 8 A HN 0.600 nan 8.150 nan 0.000 0.448 9 L N 3.278 124.298 121.223 -0.339 0.000 2.305 9 L HA 0.672 5.012 4.340 -0.000 0.000 0.284 9 L C -1.080 175.654 176.870 -0.226 0.000 1.013 9 L CA -0.222 54.274 54.840 -0.573 0.000 0.819 9 L CB 0.949 42.270 42.059 -1.230 0.000 1.227 9 L HN 0.586 nan 8.230 nan 0.000 0.417 10 I N 4.708 125.230 120.570 -0.080 0.000 2.330 10 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 10 I C 0.929 177.062 176.117 0.028 0.000 1.001 10 I CA -0.204 61.122 61.300 0.044 0.000 1.193 10 I CB 1.752 39.871 38.000 0.199 0.000 1.345 10 I HN 0.783 nan 8.210 nan 0.000 0.461 11 T N -0.136 114.408 114.554 -0.017 0.000 3.044 11 T HA 0.199 4.549 4.350 -0.000 0.000 0.250 11 T C 0.389 175.060 174.700 -0.047 0.000 1.081 11 T CA 0.088 62.156 62.100 -0.054 0.000 1.040 11 T CB 0.114 68.948 68.868 -0.058 0.000 0.962 11 T HN 0.398 nan 8.240 nan 0.000 0.506 12 D N 1.466 121.873 120.400 0.010 0.000 2.547 12 D HA 0.395 5.035 4.640 -0.000 0.000 0.231 12 D C -3.131 173.232 176.300 0.106 0.000 1.099 12 D CA -2.042 51.966 54.000 0.014 0.000 0.901 12 D CB 2.097 42.907 40.800 0.016 0.000 1.478 12 D HN -0.057 nan 8.370 nan 0.000 0.471 13 P HA 0.170 nan 4.420 nan 0.000 0.265 13 P C -0.556 176.841 177.300 0.161 0.000 1.222 13 P CA 0.242 63.450 63.100 0.180 0.000 0.767 13 P CB 0.250 31.998 31.700 0.081 0.000 0.801 14 I N -1.143 119.539 120.570 0.186 0.000 3.239 14 I HA 0.583 4.752 4.170 -0.000 0.000 0.314 14 I C -0.290 175.826 176.117 -0.001 0.000 1.126 14 I CA -1.412 59.925 61.300 0.061 0.000 0.973 14 I CB 1.814 39.837 38.000 0.037 0.000 1.252 14 I HN 0.022 nan 8.210 nan 0.000 0.463 15 D N 2.172 122.563 120.400 -0.015 0.000 2.493 15 D HA -0.071 4.568 4.640 -0.000 0.000 0.240 15 D C 0.730 176.987 176.300 -0.073 0.000 1.142 15 D CA 0.588 54.569 54.000 -0.032 0.000 0.872 15 D CB 1.358 42.144 40.800 -0.023 0.000 1.173 15 D HN 0.726 nan 8.370 nan 0.000 0.467 16 E N 3.183 123.336 120.200 -0.078 0.000 2.333 16 E HA -0.163 4.186 4.350 -0.000 0.000 0.198 16 E C 1.697 178.243 176.600 -0.089 0.000 1.007 16 E CA 0.393 56.727 56.400 -0.111 0.000 0.845 16 E CB -0.222 29.428 29.700 -0.083 0.000 0.766 16 E HN 0.607 nan 8.360 nan 0.000 0.507 17 I N 0.106 120.640 120.570 -0.061 0.000 2.208 17 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 17 I C 2.076 178.161 176.117 -0.052 0.000 1.097 17 I CA 1.280 62.551 61.300 -0.048 0.000 1.363 17 I CB -0.329 37.651 38.000 -0.034 0.000 1.051 17 I HN 0.308 nan 8.210 nan 0.000 0.413 18 L N -0.247 120.942 121.223 -0.058 0.000 2.027 18 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 18 L C 2.472 179.300 176.870 -0.071 0.000 1.074 18 L CA 1.628 56.437 54.840 -0.053 0.000 0.745 18 L CB -0.275 41.756 42.059 -0.046 0.000 0.898 18 L HN 0.237 nan 8.230 nan 0.000 0.433 19 I N -0.079 120.420 120.570 -0.117 0.000 2.179 19 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 19 I C 2.601 178.661 176.117 -0.095 0.000 1.088 19 I CA 1.577 62.791 61.300 -0.143 0.000 1.357 19 I CB -0.437 37.398 38.000 -0.275 0.000 1.051 19 I HN 0.300 nan 8.210 nan 0.000 0.409 20 K N 0.878 121.227 120.400 -0.086 0.000 2.063 20 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 20 K C 2.054 178.631 176.600 -0.039 0.000 1.048 20 K CA 2.027 58.280 56.287 -0.057 0.000 0.928 20 K CB -0.123 32.347 32.500 -0.050 0.000 0.713 20 K HN 0.201 nan 8.250 nan 0.000 0.442 21 T N 1.835 116.367 114.554 -0.036 0.000 2.746 21 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 21 T C 1.786 176.476 174.700 -0.017 0.000 1.039 21 T CA 1.425 63.510 62.100 -0.024 0.000 1.142 21 T CB -0.116 68.739 68.868 -0.022 0.000 0.866 21 T HN 0.166 nan 8.240 nan 0.000 0.444 22 L N 0.176 121.387 121.223 -0.020 0.000 2.027 22 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 22 L C 2.917 179.784 176.870 -0.005 0.000 1.074 22 L CA 1.346 56.181 54.840 -0.008 0.000 0.745 22 L CB -0.448 41.606 42.059 -0.009 0.000 0.898 22 L HN 0.138 nan 8.230 nan 0.000 0.433 23 R N 0.126 120.617 120.500 -0.015 0.000 2.081 23 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 23 R C 2.147 178.444 176.300 -0.006 0.000 1.131 23 R CA 1.370 57.464 56.100 -0.010 0.000 0.960 23 R CB -0.239 30.049 30.300 -0.019 0.000 0.856 23 R HN 0.443 nan 8.270 nan 0.000 0.436 24 E N 0.546 120.740 120.200 -0.009 0.000 2.209 24 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 24 E C 1.132 177.732 176.600 -0.001 0.000 0.993 24 E CA 1.012 57.408 56.400 -0.006 0.000 0.819 24 E CB 0.063 29.757 29.700 -0.009 0.000 0.745 24 E HN 0.284 nan 8.360 nan 0.000 0.477 25 K N -0.421 119.980 120.400 0.001 0.000 2.437 25 K HA 0.104 4.424 4.320 -0.000 0.000 0.198 25 K C 0.824 177.431 176.600 0.011 0.000 1.024 25 K CA 0.406 56.697 56.287 0.007 0.000 1.148 25 K CB 0.799 33.305 32.500 0.009 0.000 0.860 25 K HN 0.219 nan 8.250 nan 0.000 0.515 26 G N 1.544 110.349 108.800 0.009 0.000 2.184 26 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.264 26 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.264 26 G C 0.174 175.084 174.900 0.016 0.000 0.975 26 G CA -0.283 44.824 45.100 0.011 0.000 0.642 26 G HN 0.174 nan 8.290 nan 0.000 0.536 27 I N 1.063 121.645 120.570 0.020 0.000 2.588 27 I HA 0.176 4.346 4.170 -0.000 0.000 0.283 27 I C 1.046 177.181 176.117 0.029 0.000 1.119 27 I CA -0.571 60.747 61.300 0.029 0.000 1.419 27 I CB 1.180 39.201 38.000 0.035 0.000 1.394 27 I HN 0.347 nan 8.210 nan 0.000 0.562 28 Q N 5.451 125.272 119.800 0.035 0.000 2.307 28 Q HA 0.273 4.613 4.340 -0.000 0.000 0.261 28 Q C -1.352 174.696 176.000 0.079 0.000 1.051 28 Q CA -0.184 55.646 55.803 0.045 0.000 0.911 28 Q CB 0.615 29.371 28.738 0.030 0.000 1.227 28 Q HN 0.468 nan 8.270 nan 0.000 0.418 29 V N 4.934 124.888 119.914 0.066 0.000 2.357 29 V HA 0.222 4.342 4.120 -0.000 0.000 0.284 29 V C -0.667 175.484 176.094 0.094 0.000 1.018 29 V CA -0.790 61.552 62.300 0.070 0.000 0.841 29 V CB 1.665 33.504 31.823 0.026 0.000 0.991 29 V HN 0.726 nan 8.190 nan 0.000 0.437 30 D N 3.804 124.271 120.400 0.112 0.000 2.412 30 D HA 0.214 4.854 4.640 -0.000 0.000 0.224 30 D C -0.734 175.633 176.300 0.112 0.000 1.093 30 D CA -0.168 53.902 54.000 0.117 0.000 0.850 30 D CB 1.328 42.226 40.800 0.163 0.000 1.046 30 D HN 0.491 nan 8.370 nan 0.000 0.507 31 Y N 3.038 123.326 120.300 -0.020 0.000 2.518 31 Y HA 0.304 4.854 4.550 -0.000 0.000 0.344 31 Y C -0.343 175.540 175.900 -0.028 0.000 0.982 31 Y CA -0.740 57.341 58.100 -0.032 0.000 1.234 31 Y CB 0.370 38.819 38.460 -0.018 0.000 1.114 31 Y HN 0.245 nan 8.280 nan 0.000 0.515 32 M N 9.756 129.238 119.600 -0.197 0.000 2.634 32 M HA 0.235 4.715 4.480 -0.000 0.000 0.211 32 M C -1.846 174.264 176.300 -0.317 0.000 1.019 32 M CA -1.557 53.594 55.300 -0.249 0.000 0.834 32 M CB 1.226 33.755 32.600 -0.118 0.000 1.376 32 M HN 0.345 nan 8.290 nan 0.000 0.465 33 P HA -0.183 nan 4.420 nan 0.000 0.226 33 P C 0.026 177.206 177.300 -0.200 0.000 1.146 33 P CA 1.485 64.346 63.100 -0.397 0.000 0.773 33 P CB 0.037 31.396 31.700 -0.568 0.000 0.772 34 E N -1.358 118.737 120.200 -0.175 0.000 2.876 34 E HA 0.215 4.565 4.350 -0.000 0.000 0.208 34 E C 0.518 177.070 176.600 -0.081 0.000 0.981 34 E CA -0.679 55.657 56.400 -0.105 0.000 1.174 34 E CB -0.375 29.271 29.700 -0.091 0.000 1.047 34 E HN 0.160 nan 8.360 nan 0.000 0.477 35 I N 3.099 123.617 120.570 -0.086 0.000 2.752 35 I HA -0.050 4.120 4.170 -0.000 0.000 0.289 35 I C 0.559 176.651 176.117 -0.041 0.000 1.197 35 I CA 0.057 61.321 61.300 -0.059 0.000 1.432 35 I CB 0.713 38.677 38.000 -0.059 0.000 1.359 35 I HN 0.254 nan 8.210 nan 0.000 0.571 36 S N 5.518 121.202 115.700 -0.028 0.000 2.600 36 S HA 0.144 4.613 4.470 -0.000 0.000 0.265 36 S C 0.986 175.578 174.600 -0.014 0.000 1.325 36 S CA -0.224 57.965 58.200 -0.019 0.000 1.002 36 S CB 1.486 64.678 63.200 -0.014 0.000 0.921 36 S HN 0.771 nan 8.310 nan 0.000 0.554 37 K N 1.217 121.611 120.400 -0.010 0.000 2.044 37 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 37 K C 1.935 178.535 176.600 0.000 0.000 1.049 37 K CA 1.992 58.276 56.287 -0.005 0.000 0.927 37 K CB -0.609 31.889 32.500 -0.004 0.000 0.713 37 K HN 0.801 nan 8.250 nan 0.000 0.443 38 E N 0.595 120.796 120.200 0.001 0.000 2.047 38 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 38 E C 2.106 178.712 176.600 0.009 0.000 0.987 38 E CA 1.093 57.496 56.400 0.005 0.000 0.799 38 E CB -0.056 29.646 29.700 0.003 0.000 0.752 38 E HN 0.379 nan 8.360 nan 0.000 0.449 39 E N 0.408 120.612 120.200 0.007 0.000 2.153 39 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 39 E C 1.946 178.559 176.600 0.023 0.000 0.988 39 E CA 0.744 57.152 56.400 0.013 0.000 0.811 39 E CB -0.321 29.383 29.700 0.006 0.000 0.746 39 E HN 0.323 nan 8.360 nan 0.000 0.466 40 L N 0.142 121.373 121.223 0.014 0.000 2.012 40 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 40 L C 2.103 178.996 176.870 0.038 0.000 1.073 40 L CA 1.734 56.586 54.840 0.019 0.000 0.748 40 L CB -0.586 41.473 42.059 0.001 0.000 0.891 40 L HN 0.262 nan 8.230 nan 0.000 0.431 41 L N -0.198 121.041 121.223 0.028 0.000 2.131 41 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 41 L C 2.200 179.093 176.870 0.038 0.000 1.092 41 L CA 1.023 55.882 54.840 0.031 0.000 0.759 41 L CB -0.763 41.308 42.059 0.021 0.000 0.903 41 L HN 0.421 nan 8.230 nan 0.000 0.435 42 N N 0.463 119.185 118.700 0.036 0.000 2.331 42 N HA -0.093 4.646 4.740 -0.000 0.000 0.180 42 N C 1.667 177.206 175.510 0.049 0.000 1.019 42 N CA 1.542 54.613 53.050 0.035 0.000 0.881 42 N CB 0.205 38.708 38.487 0.027 0.000 0.972 42 N HN 0.567 nan 8.380 nan 0.000 0.435 43 I N -3.225 117.394 120.570 0.083 0.000 4.227 43 I HA 0.242 4.412 4.170 -0.000 0.000 0.334 43 I C 1.598 177.848 176.117 0.222 0.000 1.341 43 I CA -0.184 61.194 61.300 0.131 0.000 1.123 43 I CB 0.143 38.257 38.000 0.190 0.000 1.097 43 I HN -0.278 nan 8.210 nan 0.000 0.399 44 I N 3.348 124.033 120.570 0.192 0.000 2.423 44 I HA -0.116 4.054 4.170 -0.000 0.000 0.254 44 I C 2.232 178.473 176.117 0.206 0.000 1.151 44 I CA 1.723 63.166 61.300 0.240 0.000 1.421 44 I CB -0.664 37.408 38.000 0.120 0.000 1.079 44 I HN 0.301 nan 8.210 nan 0.000 0.431 45 G N 0.240 109.101 108.800 0.101 0.000 2.535 45 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.218 45 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.218 45 G C 1.232 176.125 174.900 -0.012 0.000 1.122 45 G CA 0.611 45.739 45.100 0.047 0.000 0.769 45 G HN 0.482 nan 8.290 nan 0.000 0.549 46 N N -0.554 118.082 118.700 -0.108 0.000 2.336 46 N HA 0.110 4.850 4.740 -0.000 0.000 0.189 46 N C -0.722 174.484 175.510 -0.505 0.000 1.113 46 N CA 0.108 52.952 53.050 -0.343 0.000 0.858 46 N CB 0.347 38.518 38.487 -0.528 0.000 0.970 46 N HN 0.335 nan 8.380 nan 0.000 0.471 47 Y N 0.292 120.605 120.300 0.022 0.000 2.468 47 Y HA 0.311 4.861 4.550 -0.000 0.000 0.342 47 Y C 1.146 177.077 175.900 0.052 0.000 1.021 47 Y CA -1.006 57.112 58.100 0.030 0.000 1.079 47 Y CB 1.585 40.061 38.460 0.027 0.000 1.226 47 Y HN -0.167 nan 8.280 nan 0.000 0.460 48 D N 1.559 122.097 120.400 0.230 0.000 2.301 48 D HA 0.153 4.793 4.640 -0.000 0.000 0.206 48 D C 0.014 176.405 176.300 0.152 0.000 0.979 48 D CA 1.236 55.347 54.000 0.185 0.000 0.874 48 D CB 0.975 41.904 40.800 0.216 0.000 0.968 48 D HN 0.352 nan 8.370 nan 0.000 0.510 49 I N 0.984 121.651 120.570 0.162 0.000 2.647 49 I HA 0.376 4.545 4.170 -0.000 0.000 0.295 49 I C -0.895 175.254 176.117 0.053 0.000 1.078 49 I CA -0.832 60.527 61.300 0.097 0.000 1.048 49 I CB 3.380 41.428 38.000 0.080 0.000 1.239 49 I HN -0.235 nan 8.210 nan 0.000 0.421 50 I N 6.011 126.593 120.570 0.019 0.000 2.545 50 I HA 0.581 4.751 4.170 -0.000 0.000 0.292 50 I C -1.463 174.645 176.117 -0.016 0.000 1.040 50 I CA -0.681 60.599 61.300 -0.034 0.000 1.068 50 I CB 1.925 39.910 38.000 -0.026 0.000 1.251 50 I HN 0.236 nan 8.210 nan 0.000 0.424 51 V N 7.716 127.614 119.914 -0.027 0.000 2.444 51 V HA 0.563 4.683 4.120 -0.000 0.000 0.294 51 V C -0.267 175.827 176.094 0.001 0.000 1.022 51 V CA -0.530 61.769 62.300 -0.001 0.000 0.850 51 V CB 1.579 33.406 31.823 0.006 0.000 0.992 51 V HN 0.565 nan 8.190 nan 0.000 0.426 52 V N 2.782 122.700 119.914 0.006 0.000 3.102 52 V HA 0.716 4.836 4.120 -0.000 0.000 0.312 52 V C 0.069 176.170 176.094 0.011 0.000 1.135 52 V CA -0.642 61.660 62.300 0.004 0.000 1.022 52 V CB 2.509 34.327 31.823 -0.008 0.000 1.056 52 V HN 0.692 nan 8.190 nan 0.000 0.436 53 R N 0.393 120.897 120.500 0.008 0.000 1.850 53 R HA 0.398 4.738 4.340 -0.000 0.000 0.152 53 R C 1.658 177.954 176.300 -0.005 0.000 2.001 53 R CA 0.934 57.039 56.100 0.008 0.000 1.578 53 R CB 0.172 30.479 30.300 0.012 0.000 1.261 53 R HN 0.833 nan 8.270 nan 0.000 0.478 54 S N -0.623 115.071 115.700 -0.011 0.000 2.769 54 S HA 0.119 4.589 4.470 -0.000 0.000 0.258 54 S C 1.605 176.192 174.600 -0.020 0.000 1.080 54 S CA -0.311 57.877 58.200 -0.021 0.000 0.943 54 S CB 0.116 63.296 63.200 -0.033 0.000 0.893 54 S HN 0.260 nan 8.310 nan 0.000 0.490 55 R N 1.005 121.494 120.500 -0.019 0.000 2.103 55 R HA -0.039 4.300 4.340 -0.000 0.000 0.242 55 R C -0.107 176.182 176.300 -0.018 0.000 1.142 55 R CA 1.610 57.699 56.100 -0.019 0.000 0.960 55 R CB -0.577 29.710 30.300 -0.020 0.000 0.858 55 R HN 0.321 nan 8.270 nan 0.000 0.439 56 T N 2.172 116.715 114.554 -0.018 0.000 2.817 56 T HA 0.183 4.533 4.350 -0.000 0.000 0.293 56 T C -0.535 174.155 174.700 -0.016 0.000 0.964 56 T CA -0.327 61.762 62.100 -0.019 0.000 1.085 56 T CB 1.400 70.255 68.868 -0.022 0.000 0.921 56 T HN -0.031 nan 8.240 nan 0.000 0.502 57 K N 3.172 123.564 120.400 -0.013 0.000 2.293 57 K HA 0.336 4.656 4.320 -0.000 0.000 0.267 57 K C -0.570 176.024 176.600 -0.010 0.000 1.010 57 K CA -0.602 55.678 56.287 -0.012 0.000 0.875 57 K CB 1.670 34.166 32.500 -0.008 0.000 1.106 57 K HN 0.322 nan 8.250 nan 0.000 0.450 58 V N 4.235 124.142 119.914 -0.012 0.000 2.096 58 V HA 0.013 4.133 4.120 -0.000 0.000 0.259 58 V C 0.891 176.981 176.094 -0.006 0.000 1.420 58 V CA -0.390 61.905 62.300 -0.008 0.000 1.336 58 V CB -0.853 30.964 31.823 -0.011 0.000 1.394 58 V HN 0.762 nan 8.190 nan 0.000 0.494 59 T N -0.458 114.095 114.554 -0.002 0.000 2.754 59 T HA 0.201 4.551 4.350 -0.000 0.000 0.286 59 T C 1.294 175.997 174.700 0.004 0.000 0.997 59 T CA -0.357 61.743 62.100 0.000 0.000 0.982 59 T CB 1.282 70.151 68.868 0.002 0.000 1.027 59 T HN 0.419 nan 8.240 nan 0.000 0.529 60 K N 0.643 121.046 120.400 0.004 0.000 2.044 60 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 60 K C 1.944 178.550 176.600 0.009 0.000 1.049 60 K CA 2.205 58.496 56.287 0.007 0.000 0.927 60 K CB -0.468 32.036 32.500 0.006 0.000 0.713 60 K HN 0.829 nan 8.250 nan 0.000 0.443 61 D N 0.089 120.495 120.400 0.010 0.000 2.219 61 D HA -0.130 4.510 4.640 -0.000 0.000 0.205 61 D C 1.864 178.173 176.300 0.015 0.000 0.970 61 D CA 1.015 55.023 54.000 0.012 0.000 0.851 61 D CB -0.284 40.522 40.800 0.011 0.000 0.943 61 D HN 0.171 nan 8.370 nan 0.000 0.488 62 V N 1.220 121.142 119.914 0.014 0.000 2.358 62 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 62 V C 2.779 178.888 176.094 0.024 0.000 1.047 62 V CA 1.035 63.346 62.300 0.018 0.000 1.035 62 V CB -0.386 31.445 31.823 0.013 0.000 0.658 62 V HN 0.176 nan 8.190 nan 0.000 0.452 63 I N -0.059 120.523 120.570 0.020 0.000 2.252 63 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 63 I C 2.544 178.676 176.117 0.025 0.000 1.102 63 I CA 1.499 62.813 61.300 0.023 0.000 1.385 63 I CB -0.392 37.618 38.000 0.016 0.000 1.064 63 I HN 0.394 nan 8.210 nan 0.000 0.414 64 E N 0.725 120.937 120.200 0.021 0.000 2.077 64 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 64 E C 2.024 178.638 176.600 0.024 0.000 0.989 64 E CA 1.120 57.532 56.400 0.020 0.000 0.800 64 E CB -0.064 29.645 29.700 0.016 0.000 0.746 64 E HN 0.179 nan 8.360 nan 0.000 0.452 65 K N 0.895 121.310 120.400 0.026 0.000 2.217 65 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 65 K C 0.969 177.594 176.600 0.041 0.000 1.051 65 K CA 0.828 57.133 56.287 0.031 0.000 0.952 65 K CB -0.105 32.413 32.500 0.031 0.000 0.736 65 K HN 0.097 nan 8.250 nan 0.000 0.453 66 G N 1.178 110.007 108.800 0.048 0.000 3.101 66 G HA2 0.011 3.971 3.960 -0.000 0.000 0.272 66 G HA3 0.011 3.971 3.960 -0.000 0.000 0.272 66 G C 0.023 174.956 174.900 0.054 0.000 0.801 66 G CA -0.387 44.752 45.100 0.064 0.000 1.978 66 G HN 0.273 nan 8.290 nan 0.000 0.591 67 K N 0.336 120.763 120.400 0.045 0.000 2.280 67 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 67 K C 1.793 178.421 176.600 0.046 0.000 1.047 67 K CA 0.869 57.179 56.287 0.038 0.000 0.942 67 K CB 0.187 32.704 32.500 0.029 0.000 0.739 67 K HN 0.326 nan 8.250 nan 0.000 0.457 68 K N 0.443 120.880 120.400 0.061 0.000 2.358 68 K HA 0.176 4.496 4.320 -0.000 0.000 0.197 68 K C 0.024 176.679 176.600 0.093 0.000 1.025 68 K CA -0.196 56.139 56.287 0.080 0.000 1.104 68 K CB 0.383 32.937 32.500 0.091 0.000 0.855 68 K HN 0.025 nan 8.250 nan 0.000 0.531 69 L N 1.878 123.151 121.223 0.085 0.000 2.559 69 L HA -0.078 4.262 4.340 -0.000 0.000 0.274 69 L C 0.992 177.900 176.870 0.063 0.000 1.205 69 L CA 0.752 55.642 54.840 0.083 0.000 0.907 69 L CB 0.380 42.480 42.059 0.069 0.000 1.153 69 L HN 0.140 nan 8.230 nan 0.000 0.490 70 K N 3.814 124.253 120.400 0.066 0.000 2.474 70 K HA 0.417 4.737 4.320 -0.000 0.000 0.202 70 K C -0.237 176.389 176.600 0.043 0.000 1.248 70 K CA 0.135 56.450 56.287 0.047 0.000 0.946 70 K CB 1.036 33.563 32.500 0.046 0.000 1.102 70 K HN 0.402 nan 8.250 nan 0.000 0.541 71 I N 1.651 122.253 120.570 0.052 0.000 2.656 71 I HA 0.360 4.529 4.170 -0.000 0.000 0.292 71 I C -1.179 174.964 176.117 0.043 0.000 1.144 71 I CA -0.803 60.525 61.300 0.045 0.000 1.038 71 I CB 2.555 40.583 38.000 0.046 0.000 1.244 71 I HN -0.109 nan 8.210 nan 0.000 0.420 72 I N 4.855 125.447 120.570 0.037 0.000 2.389 72 I HA 0.596 4.766 4.170 -0.000 0.000 0.288 72 I C -0.106 176.032 176.117 0.035 0.000 0.999 72 I CA -0.471 60.846 61.300 0.028 0.000 1.129 72 I CB 1.921 39.931 38.000 0.017 0.000 1.288 72 I HN 0.621 nan 8.210 nan 0.000 0.444 73 A N 5.915 128.754 122.820 0.033 0.000 2.303 73 A HA 0.768 5.088 4.320 -0.000 0.000 0.320 73 A C -0.500 177.110 177.584 0.043 0.000 1.192 73 A CA -0.603 51.463 52.037 0.047 0.000 0.821 73 A CB 1.034 20.058 19.000 0.039 0.000 1.188 73 A HN 0.683 nan 8.150 nan 0.000 0.492 74 R N 2.670 123.211 120.500 0.068 0.000 2.246 74 R HA 0.573 4.913 4.340 -0.000 0.000 0.332 74 R C -0.157 176.199 176.300 0.092 0.000 0.974 74 R CA 0.079 56.212 56.100 0.056 0.000 0.837 74 R CB 0.813 31.123 30.300 0.015 0.000 1.145 74 R HN 0.764 nan 8.270 nan 0.000 0.467 75 A N 3.465 126.320 122.820 0.058 0.000 3.037 75 A HA 0.542 4.862 4.320 -0.000 0.000 0.272 75 A C 0.140 177.758 177.584 0.056 0.000 1.723 75 A CA 0.520 52.589 52.037 0.053 0.000 1.413 75 A CB -0.728 18.291 19.000 0.031 0.000 1.112 75 A HN 0.856 nan 8.150 nan 0.000 0.606 76 G N -0.364 108.494 108.800 0.096 0.000 2.548 76 G HA2 0.427 4.386 3.960 -0.000 0.000 0.301 76 G HA3 0.427 4.386 3.960 -0.000 0.000 0.301 76 G C 0.290 175.297 174.900 0.177 0.000 1.349 76 G CA -0.084 45.072 45.100 0.094 0.000 0.792 76 G HN 0.731 nan 8.290 nan 0.000 0.481 77 I N -1.778 118.883 120.570 0.152 0.000 3.883 77 I HA 0.520 4.689 4.170 -0.000 0.000 0.326 77 I C 0.651 176.945 176.117 0.294 0.000 1.283 77 I CA 0.265 61.688 61.300 0.205 0.000 1.161 77 I CB 0.160 38.225 38.000 0.108 0.000 1.012 77 I HN 0.563 nan 8.210 nan 0.000 0.421 78 G N 1.030 109.930 108.800 0.166 0.000 2.949 78 G HA2 0.684 4.644 3.960 -0.000 0.000 0.285 78 G HA3 0.684 4.644 3.960 -0.000 0.000 0.285 78 G C -0.675 174.087 174.900 -0.229 0.000 1.395 78 G CA -0.620 44.476 45.100 -0.006 0.000 0.901 78 G HN 0.148 nan 8.290 nan 0.000 0.519 79 L N 0.382 121.446 121.223 -0.264 0.000 3.431 79 L HA 0.256 4.596 4.340 -0.000 0.000 0.316 79 L C 0.487 177.274 176.870 -0.139 0.000 1.305 79 L CA -0.270 54.407 54.840 -0.272 0.000 0.995 79 L CB 1.062 42.872 42.059 -0.415 0.000 1.411 79 L HN 0.386 nan 8.230 nan 0.000 0.610 80 D N 1.405 121.753 120.400 -0.086 0.000 2.310 80 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 80 D C 1.383 177.660 176.300 -0.038 0.000 0.965 80 D CA 0.986 54.958 54.000 -0.047 0.000 0.879 80 D CB 0.162 40.949 40.800 -0.022 0.000 0.921 80 D HN 0.516 nan 8.370 nan 0.000 0.510 81 N N 0.458 119.131 118.700 -0.046 0.000 2.230 81 N HA -0.028 4.712 4.740 -0.000 0.000 0.202 81 N C -0.030 175.458 175.510 -0.036 0.000 1.119 81 N CA -0.062 52.968 53.050 -0.033 0.000 0.851 81 N CB 0.759 39.229 38.487 -0.029 0.000 0.990 81 N HN 0.026 nan 8.380 nan 0.000 0.497 82 I N 0.861 121.401 120.570 -0.050 0.000 2.474 82 I HA 0.198 4.368 4.170 -0.000 0.000 0.294 82 I C -0.279 175.814 176.117 -0.040 0.000 1.005 82 I CA -0.725 60.547 61.300 -0.047 0.000 1.113 82 I CB 1.909 39.867 38.000 -0.069 0.000 1.289 82 I HN -0.053 nan 8.210 nan 0.000 0.436 83 D N 4.840 125.226 120.400 -0.025 0.000 2.517 83 D HA 0.035 4.675 4.640 -0.000 0.000 0.220 83 D C 1.388 177.676 176.300 -0.019 0.000 1.158 83 D CA 0.001 53.990 54.000 -0.018 0.000 0.992 83 D CB 0.743 41.538 40.800 -0.008 0.000 1.058 83 D HN 0.696 nan 8.370 nan 0.000 0.516 84 T N 0.425 114.962 114.554 -0.029 0.000 2.803 84 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 84 T C 1.488 176.181 174.700 -0.012 0.000 1.052 84 T CA 0.936 63.019 62.100 -0.027 0.000 1.136 84 T CB 0.020 68.864 68.868 -0.042 0.000 0.864 84 T HN 0.374 nan 8.240 nan 0.000 0.467 85 E N 1.891 122.086 120.200 -0.008 0.000 2.028 85 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 85 E C 2.134 178.735 176.600 0.001 0.000 0.988 85 E CA 1.512 57.910 56.400 -0.002 0.000 0.799 85 E CB -0.708 28.992 29.700 -0.000 0.000 0.755 85 E HN 0.560 nan 8.360 nan 0.000 0.447 86 E N 1.651 121.852 120.200 0.001 0.000 2.077 86 E HA -0.085 4.264 4.350 -0.000 0.000 0.193 86 E C 2.018 178.621 176.600 0.005 0.000 0.989 86 E CA 1.715 58.117 56.400 0.004 0.000 0.800 86 E CB -0.473 29.230 29.700 0.004 0.000 0.746 86 E HN 0.301 nan 8.360 nan 0.000 0.452 87 A N 0.682 123.504 122.820 0.003 0.000 1.908 87 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 87 A C 2.235 179.824 177.584 0.008 0.000 1.181 87 A CA 1.895 53.936 52.037 0.006 0.000 0.627 87 A CB -0.732 18.269 19.000 0.002 0.000 0.818 87 A HN 0.449 nan 8.150 nan 0.000 0.445 88 E N -0.072 120.132 120.200 0.006 0.000 2.077 88 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 88 E C 1.942 178.547 176.600 0.008 0.000 0.989 88 E CA 1.364 57.769 56.400 0.008 0.000 0.800 88 E CB -0.111 29.594 29.700 0.007 0.000 0.746 88 E HN 0.622 nan 8.360 nan 0.000 0.452 89 K N -0.025 120.380 120.400 0.007 0.000 2.103 89 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 89 K C 2.025 178.630 176.600 0.008 0.000 1.048 89 K CA 0.989 57.280 56.287 0.007 0.000 0.930 89 K CB -0.021 32.483 32.500 0.007 0.000 0.716 89 K HN 0.031 nan 8.250 nan 0.000 0.444 90 R N 0.899 121.405 120.500 0.010 0.000 2.313 90 R HA 0.056 4.396 4.340 -0.000 0.000 0.199 90 R C -0.014 176.293 176.300 0.011 0.000 0.958 90 R CA 0.160 56.267 56.100 0.012 0.000 1.047 90 R CB -0.356 29.953 30.300 0.015 0.000 0.955 90 R HN 0.307 nan 8.270 nan 0.000 0.481 91 N N 0.705 119.411 118.700 0.010 0.000 2.747 91 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 91 N C -0.563 174.955 175.510 0.013 0.000 1.107 91 N CA 0.823 53.879 53.050 0.010 0.000 0.707 91 N CB -1.557 36.934 38.487 0.007 0.000 1.054 91 N HN 0.309 nan 8.380 nan 0.000 0.555 92 I N 1.115 121.695 120.570 0.016 0.000 2.325 92 I HA 0.090 4.260 4.170 -0.000 0.000 0.291 92 I C 0.870 177.000 176.117 0.023 0.000 1.019 92 I CA -0.368 60.945 61.300 0.021 0.000 1.302 92 I CB 0.801 38.814 38.000 0.023 0.000 1.401 92 I HN -0.217 nan 8.210 nan 0.000 0.485 93 K N 5.363 125.779 120.400 0.026 0.000 2.416 93 K HA 0.284 4.604 4.320 -0.000 0.000 0.283 93 K C -0.799 175.825 176.600 0.039 0.000 1.037 93 K CA -0.179 56.127 56.287 0.032 0.000 0.995 93 K CB 0.928 33.447 32.500 0.031 0.000 0.938 93 K HN 0.335 nan 8.250 nan 0.000 0.475 94 V N 4.545 124.488 119.914 0.048 0.000 2.384 94 V HA 0.280 4.400 4.120 -0.000 0.000 0.287 94 V C -0.144 176.021 176.094 0.117 0.000 1.020 94 V CA -0.864 61.470 62.300 0.056 0.000 0.850 94 V CB 1.260 33.097 31.823 0.022 0.000 0.987 94 V HN 0.576 nan 8.190 nan 0.000 0.436 95 V N 3.636 123.632 119.914 0.137 0.000 2.864 95 V HA 0.950 5.070 4.120 -0.000 0.000 0.314 95 V C -0.799 175.481 176.094 0.309 0.000 1.073 95 V CA -0.482 61.940 62.300 0.202 0.000 0.956 95 V CB 1.792 33.672 31.823 0.095 0.000 1.023 95 V HN 0.964 nan 8.190 nan 0.000 0.435 96 Y N 0.949 121.248 120.300 -0.001 0.000 2.962 96 Y HA 0.896 5.446 4.550 -0.000 0.000 0.287 96 Y C -0.350 175.547 175.900 -0.004 0.000 1.785 96 Y CA -1.198 56.900 58.100 -0.002 0.000 1.077 96 Y CB 0.721 39.181 38.460 -0.001 0.000 2.494 96 Y HN 1.044 nan 8.280 nan 0.000 0.387 97 A N 1.845 124.557 122.820 -0.180 0.000 3.165 97 A HA 0.534 4.854 4.320 -0.000 0.000 0.331 97 A C -2.901 174.481 177.584 -0.337 0.000 1.034 97 A CA -1.652 50.232 52.037 -0.255 0.000 0.906 97 A CB -0.808 18.150 19.000 -0.070 0.000 1.054 97 A HN 0.419 nan 8.150 nan 0.000 0.484 98 P HA 0.183 nan 4.420 nan 0.000 0.267 98 P C 1.014 178.211 177.300 -0.173 0.000 1.205 98 P CA 1.773 64.640 63.100 -0.389 0.000 0.765 98 P CB 0.996 32.393 31.700 -0.505 0.000 0.828 99 G N 3.283 112.040 108.800 -0.071 0.000 2.184 99 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.264 99 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.264 99 G C 1.120 175.989 174.900 -0.052 0.000 0.975 99 G CA 0.464 45.530 45.100 -0.056 0.000 0.642 99 G HN 0.705 nan 8.290 nan 0.000 0.536 100 A N 0.379 123.167 122.820 -0.054 0.000 2.076 100 A HA 0.259 4.579 4.320 -0.000 0.000 0.220 100 A C 2.386 179.956 177.584 -0.023 0.000 1.160 100 A CA 2.656 54.668 52.037 -0.042 0.000 0.653 100 A CB -0.393 18.584 19.000 -0.039 0.000 0.801 100 A HN 1.779 nan 8.150 nan 0.000 0.455 101 S N -2.713 112.980 115.700 -0.012 0.000 2.593 101 S HA 0.095 4.565 4.470 -0.000 0.000 0.236 101 S C 1.262 175.856 174.600 -0.011 0.000 0.991 101 S CA 0.713 58.910 58.200 -0.004 0.000 0.963 101 S CB -0.438 62.771 63.200 0.014 0.000 0.865 101 S HN 0.342 nan 8.310 nan 0.000 0.488 102 T N 3.367 117.906 114.554 -0.025 0.000 2.564 102 T HA -0.206 4.144 4.350 -0.000 0.000 0.264 102 T C 1.220 175.894 174.700 -0.044 0.000 1.100 102 T CA 2.321 64.396 62.100 -0.041 0.000 1.171 102 T CB -0.737 68.096 68.868 -0.059 0.000 0.863 102 T HN 0.466 nan 8.240 nan 0.000 0.430 103 D N 0.572 120.947 120.400 -0.042 0.000 2.178 103 D HA -0.026 4.613 4.640 -0.000 0.000 0.201 103 D C 2.463 178.747 176.300 -0.027 0.000 0.980 103 D CA 0.856 54.833 54.000 -0.039 0.000 0.842 103 D CB -0.385 40.394 40.800 -0.035 0.000 0.948 103 D HN 0.291 nan 8.370 nan 0.000 0.472 104 S N 0.253 115.943 115.700 -0.017 0.000 2.383 104 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 104 S C 2.066 176.665 174.600 -0.003 0.000 1.026 104 S CA 0.937 59.133 58.200 -0.007 0.000 0.981 104 S CB -0.007 63.193 63.200 -0.000 0.000 0.818 104 S HN 0.356 nan 8.310 nan 0.000 0.472 105 A N 0.966 123.785 122.820 -0.002 0.000 1.929 105 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 105 A C 2.288 179.872 177.584 0.001 0.000 1.176 105 A CA 1.113 53.155 52.037 0.008 0.000 0.628 105 A CB -0.769 18.241 19.000 0.018 0.000 0.816 105 A HN 0.327 nan 8.150 nan 0.000 0.444 106 V N 0.177 120.072 119.914 -0.032 0.000 2.295 106 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 106 V C 2.433 178.512 176.094 -0.025 0.000 1.049 106 V CA 2.440 64.707 62.300 -0.056 0.000 1.024 106 V CB -0.837 30.936 31.823 -0.084 0.000 0.648 106 V HN 0.653 nan 8.190 nan 0.000 0.447 107 E N -0.300 119.889 120.200 -0.018 0.000 2.077 107 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 107 E C 2.087 178.687 176.600 0.000 0.000 0.989 107 E CA 1.303 57.698 56.400 -0.009 0.000 0.800 107 E CB -0.245 29.450 29.700 -0.009 0.000 0.746 107 E HN 0.412 nan 8.360 nan 0.000 0.452 108 L N 0.852 122.076 121.223 0.002 0.000 2.131 108 L HA -0.148 4.191 4.340 -0.000 0.000 0.210 108 L C 2.097 178.970 176.870 0.006 0.000 1.092 108 L CA 1.759 56.600 54.840 0.001 0.000 0.759 108 L CB -0.545 41.513 42.059 -0.002 0.000 0.903 108 L HN 0.057 nan 8.230 nan 0.000 0.435 109 T N 0.010 114.579 114.554 0.025 0.000 2.708 109 T HA -0.145 4.204 4.350 -0.000 0.000 0.266 109 T C 1.940 176.662 174.700 0.037 0.000 1.037 109 T CA 1.708 63.840 62.100 0.054 0.000 1.146 109 T CB -0.209 68.749 68.868 0.149 0.000 0.865 109 T HN 0.175 nan 8.240 nan 0.000 0.435 110 I N 1.560 122.146 120.570 0.027 0.000 2.226 110 I HA -0.079 4.091 4.170 -0.000 0.000 0.245 110 I C 2.875 179.003 176.117 0.018 0.000 1.100 110 I CA 1.345 62.658 61.300 0.022 0.000 1.374 110 I CB -1.835 36.172 38.000 0.012 0.000 1.057 110 I HN 0.319 nan 8.210 nan 0.000 0.413 111 G N 0.908 109.715 108.800 0.013 0.000 2.418 111 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 111 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 111 G C 1.859 176.766 174.900 0.012 0.000 1.158 111 G CA 0.347 45.454 45.100 0.012 0.000 0.771 111 G HN 0.307 nan 8.290 nan 0.000 0.545 112 L N -0.193 121.031 121.223 0.001 0.000 2.046 112 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 112 L C 2.890 179.763 176.870 0.005 0.000 1.077 112 L CA 1.353 56.186 54.840 -0.011 0.000 0.747 112 L CB -0.314 41.717 42.059 -0.046 0.000 0.896 112 L HN 0.311 nan 8.230 nan 0.000 0.432 113 M N 0.024 119.632 119.600 0.014 0.000 2.080 113 M HA -0.255 4.224 4.480 -0.000 0.000 0.260 113 M C 2.234 178.561 176.300 0.045 0.000 1.068 113 M CA 2.017 57.336 55.300 0.031 0.000 1.109 113 M CB -0.091 32.530 32.600 0.035 0.000 1.342 113 M HN 0.141 nan 8.290 nan 0.000 0.405 114 I N 0.263 120.856 120.570 0.038 0.000 2.286 114 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 114 I C 2.665 178.816 176.117 0.056 0.000 1.104 114 I CA 1.012 62.338 61.300 0.043 0.000 1.397 114 I CB -0.692 37.328 38.000 0.032 0.000 1.072 114 I HN 0.389 nan 8.210 nan 0.000 0.417 115 A N 0.876 123.727 122.820 0.051 0.000 1.933 115 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 115 A C 2.532 180.168 177.584 0.086 0.000 1.175 115 A CA 1.929 54.004 52.037 0.063 0.000 0.628 115 A CB -0.754 18.276 19.000 0.051 0.000 0.814 115 A HN 0.430 nan 8.150 nan 0.000 0.444 116 A N -0.229 122.643 122.820 0.086 0.000 1.873 116 A HA 0.230 4.549 4.320 -0.000 0.000 0.215 116 A C 2.499 180.209 177.584 0.211 0.000 1.186 116 A CA 1.890 54.001 52.037 0.123 0.000 0.616 116 A CB -1.013 18.051 19.000 0.107 0.000 0.823 116 A HN 1.058 nan 8.150 nan 0.000 0.442 117 A N -0.952 121.977 122.820 0.182 0.000 1.972 117 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 117 A C 1.980 179.684 177.584 0.199 0.000 1.169 117 A CA 1.305 53.459 52.037 0.195 0.000 0.635 117 A CB -0.218 18.829 19.000 0.078 0.000 0.810 117 A HN 0.337 nan 8.150 nan 0.000 0.446 118 R N -0.992 119.593 120.500 0.142 0.000 2.472 118 R HA 0.170 4.510 4.340 -0.000 0.000 0.279 118 R C -0.407 175.955 176.300 0.104 0.000 0.953 118 R CA 0.096 56.263 56.100 0.112 0.000 1.088 118 R CB -0.147 30.194 30.300 0.069 0.000 1.197 118 R HN 0.587 nan 8.270 nan 0.000 0.536 119 K N 0.570 121.043 120.400 0.121 0.000 3.156 119 K HA -0.210 4.110 4.320 -0.000 0.000 0.266 119 K C 0.855 177.497 176.600 0.070 0.000 0.966 119 K CA 0.572 56.915 56.287 0.093 0.000 0.719 119 K CB -1.262 31.281 32.500 0.071 0.000 1.333 119 K HN 0.198 nan 8.250 nan 0.000 0.468 120 M N -0.812 118.835 119.600 0.079 0.000 2.159 120 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 120 M C 1.992 178.328 176.300 0.061 0.000 1.063 120 M CA 1.795 57.128 55.300 0.054 0.000 1.110 120 M CB -0.325 32.310 32.600 0.059 0.000 1.374 120 M HN 0.443 nan 8.290 nan 0.000 0.411 121 Y N 1.292 121.585 120.300 -0.012 0.000 2.128 121 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 121 Y C 2.415 178.297 175.900 -0.030 0.000 1.154 121 Y CA 2.113 60.201 58.100 -0.020 0.000 1.149 121 Y CB -0.825 37.628 38.460 -0.013 0.000 0.976 121 Y HN 0.142 nan 8.280 nan 0.000 0.505 122 T N -0.959 113.532 114.554 -0.106 0.000 2.720 122 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 122 T C 2.189 176.762 174.700 -0.212 0.000 1.037 122 T CA 1.745 63.731 62.100 -0.191 0.000 1.144 122 T CB -0.711 68.128 68.868 -0.049 0.000 0.864 122 T HN 0.400 nan 8.240 nan 0.000 0.444 123 S N 0.489 116.103 115.700 -0.144 0.000 2.368 123 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 123 S C 2.122 176.587 174.600 -0.225 0.000 1.030 123 S CA 1.102 59.206 58.200 -0.160 0.000 0.999 123 S CB -0.370 62.767 63.200 -0.105 0.000 0.844 123 S HN 0.419 nan 8.310 nan 0.000 0.459 124 M N 0.795 120.272 119.600 -0.206 0.000 2.175 124 M HA -0.025 4.454 4.480 -0.000 0.000 0.264 124 M C 2.432 178.581 176.300 -0.251 0.000 1.063 124 M CA 1.367 56.546 55.300 -0.202 0.000 1.119 124 M CB -0.489 32.040 32.600 -0.118 0.000 1.377 124 M HN 0.468 nan 8.290 nan 0.000 0.415 125 A N 0.649 123.253 122.820 -0.360 0.000 1.898 125 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 125 A C 2.116 179.562 177.584 -0.230 0.000 1.181 125 A CA 1.294 53.126 52.037 -0.342 0.000 0.620 125 A CB -0.860 17.830 19.000 -0.517 0.000 0.819 125 A HN 0.419 nan 8.150 nan 0.000 0.442 126 L N -0.687 120.397 121.223 -0.233 0.000 2.012 126 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 126 L C 3.152 179.890 176.870 -0.220 0.000 1.073 126 L CA 1.205 55.933 54.840 -0.186 0.000 0.748 126 L CB -0.585 41.367 42.059 -0.179 0.000 0.891 126 L HN 0.444 nan 8.230 nan 0.000 0.431 127 A N -0.257 122.339 122.820 -0.374 0.000 1.873 127 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 127 A C 2.281 179.773 177.584 -0.153 0.000 1.193 127 A CA 1.692 53.387 52.037 -0.570 0.000 0.629 127 A CB -0.415 18.179 19.000 -0.677 0.000 0.826 127 A HN 0.220 nan 8.150 nan 0.000 0.447 128 K N 0.561 120.893 120.400 -0.113 0.000 2.211 128 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 128 K C 2.079 178.682 176.600 0.004 0.000 1.047 128 K CA 1.501 57.771 56.287 -0.028 0.000 0.935 128 K CB -0.514 31.958 32.500 -0.047 0.000 0.728 128 K HN 0.695 nan 8.250 nan 0.000 0.452 129 S N -0.903 114.787 115.700 -0.016 0.000 2.593 129 S HA 0.125 4.595 4.470 -0.000 0.000 0.217 129 S C 1.260 175.895 174.600 0.057 0.000 0.966 129 S CA 0.572 58.776 58.200 0.007 0.000 0.914 129 S CB 0.122 63.310 63.200 -0.020 0.000 0.776 129 S HN 0.375 nan 8.310 nan 0.000 0.523 130 G N 1.194 110.072 108.800 0.129 0.000 2.136 130 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.242 130 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.242 130 G C -0.118 174.938 174.900 0.261 0.000 0.989 130 G CA 0.141 45.374 45.100 0.222 0.000 0.682 130 G HN 0.515 nan 8.290 nan 0.000 0.522 131 I N 1.050 121.742 120.570 0.202 0.000 2.388 131 I HA 0.398 4.568 4.170 -0.000 0.000 0.281 131 I C -0.234 175.981 176.117 0.164 0.000 1.046 131 I CA -1.372 60.025 61.300 0.161 0.000 1.187 131 I CB 0.274 38.301 38.000 0.045 0.000 1.351 131 I HN -0.031 nan 8.210 nan 0.000 0.472 132 F N 5.272 125.213 119.950 -0.015 0.000 2.606 132 F HA 0.266 4.793 4.527 -0.000 0.000 0.347 132 F C 1.075 176.869 175.800 -0.009 0.000 1.207 132 F CA -0.491 57.501 58.000 -0.013 0.000 1.306 132 F CB 0.032 39.026 39.000 -0.009 0.000 1.657 132 F HN 0.313 nan 8.300 nan 0.000 0.606 133 K N 2.295 122.727 120.400 0.053 0.000 2.211 133 K HA 0.315 4.635 4.320 -0.000 0.000 0.275 133 K C -0.009 176.592 176.600 0.000 0.000 1.024 133 K CA -0.620 55.686 56.287 0.032 0.000 0.887 133 K CB 0.793 33.301 32.500 0.012 0.000 1.084 133 K HN 0.228 nan 8.250 nan 0.000 0.463 134 K N 3.051 123.463 120.400 0.019 0.000 2.295 134 K HA 0.161 4.481 4.320 -0.000 0.000 0.270 134 K C -0.312 176.291 176.600 0.006 0.000 1.011 134 K CA -0.387 55.907 56.287 0.011 0.000 0.953 134 K CB 0.592 33.107 32.500 0.026 0.000 0.956 134 K HN 0.432 nan 8.250 nan 0.000 0.477 135 I N 0.902 121.475 120.570 0.005 0.000 2.533 135 I HA 0.129 4.299 4.170 -0.000 0.000 0.290 135 I C -0.918 175.220 176.117 0.034 0.000 1.056 135 I CA -0.460 60.849 61.300 0.015 0.000 1.057 135 I CB 1.933 39.934 38.000 0.003 0.000 1.240 135 I HN 0.605 nan 8.210 nan 0.000 0.423 136 E N 5.096 125.326 120.200 0.050 0.000 2.216 136 E HA 0.666 5.016 4.350 -0.000 0.000 0.279 136 E C -0.514 176.149 176.600 0.106 0.000 0.997 136 E CA -0.461 55.978 56.400 0.065 0.000 0.817 136 E CB 1.177 30.912 29.700 0.059 0.000 1.096 136 E HN 0.880 nan 8.360 nan 0.000 0.393 137 G N 3.481 112.342 108.800 0.102 0.000 3.252 137 G HA2 0.539 4.499 3.960 -0.000 0.000 0.181 137 G HA3 0.539 4.499 3.960 -0.000 0.000 0.181 137 G C -1.035 173.899 174.900 0.057 0.000 1.187 137 G CA -0.686 44.505 45.100 0.150 0.000 0.886 137 G HN 0.476 nan 8.290 nan 0.000 0.615 138 L N 0.288 121.509 121.223 -0.004 0.000 2.362 138 L HA 0.496 4.836 4.340 -0.000 0.000 0.271 138 L C -0.178 176.665 176.870 -0.046 0.000 1.002 138 L CA -0.668 54.114 54.840 -0.096 0.000 0.818 138 L CB 2.365 44.253 42.059 -0.284 0.000 1.298 138 L HN 0.620 nan 8.230 nan 0.000 0.420 139 E N 1.430 121.605 120.200 -0.041 0.000 2.319 139 E HA 0.274 4.624 4.350 -0.000 0.000 0.268 139 E C 0.016 176.601 176.600 -0.026 0.000 1.050 139 E CA -0.324 56.063 56.400 -0.020 0.000 0.878 139 E CB 1.279 30.971 29.700 -0.014 0.000 1.066 139 E HN 0.562 nan 8.360 nan 0.000 0.406 140 L N 2.384 123.600 121.223 -0.011 0.000 2.425 140 L HA 0.315 4.655 4.340 -0.000 0.000 0.215 140 L C 0.894 177.761 176.870 -0.004 0.000 1.065 140 L CA -0.036 54.799 54.840 -0.008 0.000 0.842 140 L CB 0.031 42.092 42.059 0.003 0.000 1.033 140 L HN 0.523 nan 8.230 nan 0.000 0.474 141 A N 0.393 123.212 122.820 -0.001 0.000 2.565 141 A HA 0.344 4.663 4.320 -0.000 0.000 0.237 141 A C 1.467 179.049 177.584 -0.002 0.000 1.053 141 A CA 0.850 52.887 52.037 0.000 0.000 0.755 141 A CB -0.364 18.637 19.000 0.002 0.000 0.980 141 A HN 0.617 nan 8.150 nan 0.000 0.506 142 G N 1.529 110.328 108.800 -0.001 0.000 2.267 142 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 142 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 142 G C 0.457 175.354 174.900 -0.004 0.000 0.998 142 G CA 0.953 46.051 45.100 -0.002 0.000 0.620 142 G HN 0.884 nan 8.290 nan 0.000 0.529 143 K N 0.441 120.838 120.400 -0.005 0.000 2.098 143 K HA 0.563 4.882 4.320 -0.000 0.000 0.244 143 K C -0.081 176.518 176.600 -0.001 0.000 1.014 143 K CA -0.007 56.275 56.287 -0.007 0.000 0.917 143 K CB 0.630 33.121 32.500 -0.014 0.000 1.072 143 K HN 0.086 nan 8.250 nan 0.000 0.477 144 T N 1.460 116.013 114.554 -0.001 0.000 2.795 144 T HA 0.379 4.728 4.350 -0.000 0.000 0.282 144 T C -0.373 174.333 174.700 0.009 0.000 0.980 144 T CA -0.556 61.546 62.100 0.003 0.000 1.012 144 T CB 0.493 69.360 68.868 -0.002 0.000 0.936 144 T HN 0.387 nan 8.240 nan 0.000 0.457 145 I N 2.154 122.735 120.570 0.019 0.000 2.441 145 I HA 0.701 4.870 4.170 -0.000 0.000 0.295 145 I C 0.088 176.228 176.117 0.037 0.000 0.994 145 I CA -0.658 60.661 61.300 0.032 0.000 1.144 145 I CB 1.109 39.137 38.000 0.047 0.000 1.314 145 I HN 0.726 nan 8.210 nan 0.000 0.445 146 G N 8.369 117.193 108.800 0.040 0.000 2.468 146 G HA2 0.471 4.431 3.960 -0.000 0.000 0.315 146 G HA3 0.471 4.431 3.960 -0.000 0.000 0.315 146 G C -0.601 174.350 174.900 0.086 0.000 1.203 146 G CA -0.445 44.681 45.100 0.045 0.000 0.962 146 G HN 0.428 nan 8.290 nan 0.000 0.476 147 I N 3.590 124.235 120.570 0.125 0.000 2.291 147 I HA 0.115 4.284 4.170 -0.000 0.000 0.292 147 I C 0.078 176.321 176.117 0.210 0.000 1.064 147 I CA -0.566 60.864 61.300 0.217 0.000 1.269 147 I CB 1.082 39.275 38.000 0.321 0.000 1.418 147 I HN 0.017 nan 8.210 nan 0.000 0.485 148 V N 5.670 125.695 119.914 0.184 0.000 2.334 148 V HA 0.671 4.791 4.120 -0.000 0.000 0.267 148 V C 0.669 176.862 176.094 0.166 0.000 1.040 148 V CA -0.375 62.030 62.300 0.176 0.000 0.866 148 V CB 0.630 32.526 31.823 0.121 0.000 1.019 148 V HN 1.053 nan 8.190 nan 0.000 0.468 149 G N 4.482 113.372 108.800 0.150 0.000 3.035 149 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.674 149 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.674 149 G C -0.787 174.242 174.900 0.215 0.000 1.159 149 G CA -0.790 44.389 45.100 0.132 0.000 1.098 149 G HN 0.656 nan 8.290 nan 0.000 0.473 150 F N 3.659 123.596 119.950 -0.021 0.000 2.753 150 F HA 0.559 5.085 4.527 -0.001 0.000 0.314 150 F C 1.099 176.878 175.800 -0.036 0.000 1.215 150 F CA 0.075 58.060 58.000 -0.026 0.000 1.243 150 F CB 0.053 39.030 39.000 -0.039 0.000 1.400 150 F HN 0.607 nan 8.300 nan 0.000 0.548 151 G N 1.261 109.993 108.800 -0.113 0.000 2.945 151 G HA2 0.181 4.140 3.960 -0.000 0.000 0.156 151 G HA3 0.181 4.140 3.960 -0.000 0.000 0.156 151 G C 1.103 175.862 174.900 -0.235 0.000 1.375 151 G CA -0.521 44.496 45.100 -0.138 0.000 1.039 151 G HN 0.287 nan 8.290 nan 0.000 0.586 152 R N -0.812 119.595 120.500 -0.155 0.000 2.097 152 R HA -0.082 4.258 4.340 -0.000 0.000 0.236 152 R C 2.514 178.690 176.300 -0.207 0.000 1.135 152 R CA 1.655 57.659 56.100 -0.161 0.000 0.934 152 R CB -0.554 29.686 30.300 -0.100 0.000 0.846 152 R HN 0.425 nan 8.270 nan 0.000 0.431 153 I N -0.096 120.359 120.570 -0.191 0.000 2.233 153 I HA -0.111 4.059 4.170 -0.000 0.000 0.243 153 I C 2.650 178.497 176.117 -0.450 0.000 1.093 153 I CA 1.274 62.418 61.300 -0.261 0.000 1.380 153 I CB -0.739 37.153 38.000 -0.180 0.000 1.067 153 I HN 0.318 nan 8.210 nan 0.000 0.413 154 G N 0.476 109.013 108.800 -0.439 0.000 2.469 154 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 154 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 154 G C 1.658 176.284 174.900 -0.457 0.000 1.150 154 G CA 1.593 46.442 45.100 -0.418 0.000 0.763 154 G HN 0.284 nan 8.290 nan 0.000 0.561 155 T N 0.651 114.757 114.554 -0.745 0.000 2.708 155 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 155 T C 2.349 176.824 174.700 -0.375 0.000 1.037 155 T CA 1.492 63.038 62.100 -0.924 0.000 1.146 155 T CB -0.156 68.205 68.868 -0.845 0.000 0.865 155 T HN 0.322 nan 8.240 nan 0.000 0.435 156 K N 0.497 120.722 120.400 -0.291 0.000 2.148 156 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 156 K C 2.296 178.817 176.600 -0.133 0.000 1.050 156 K CA 0.694 56.876 56.287 -0.175 0.000 0.942 156 K CB -0.295 32.113 32.500 -0.154 0.000 0.724 156 K HN 0.145 nan 8.250 nan 0.000 0.446 157 V N 0.888 120.694 119.914 -0.180 0.000 2.407 157 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 157 V C 2.324 178.405 176.094 -0.022 0.000 1.055 157 V CA 2.188 64.421 62.300 -0.112 0.000 1.049 157 V CB -0.797 30.916 31.823 -0.184 0.000 0.662 157 V HN 0.492 nan 8.190 nan 0.000 0.455 158 G N -0.199 108.607 108.800 0.009 0.000 2.402 158 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 158 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 158 G C 1.573 176.513 174.900 0.066 0.000 1.162 158 G CA 0.904 46.068 45.100 0.107 0.000 0.777 158 G HN 0.486 nan 8.290 nan 0.000 0.539 159 I N 0.460 121.045 120.570 0.026 0.000 2.226 159 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 159 I C 2.630 178.752 176.117 0.008 0.000 1.100 159 I CA 0.862 62.171 61.300 0.015 0.000 1.374 159 I CB -0.165 37.828 38.000 -0.013 0.000 1.057 159 I HN 0.160 nan 8.210 nan 0.000 0.413 160 I N 0.605 121.173 120.570 -0.003 0.000 2.202 160 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 160 I C 2.791 178.914 176.117 0.011 0.000 1.091 160 I CA 1.233 62.532 61.300 -0.001 0.000 1.368 160 I CB -0.470 37.523 38.000 -0.010 0.000 1.058 160 I HN 0.149 nan 8.210 nan 0.000 0.410 161 A N 0.814 123.646 122.820 0.020 0.000 1.933 161 A HA -0.265 4.054 4.320 -0.000 0.000 0.218 161 A C 2.190 179.789 177.584 0.025 0.000 1.175 161 A CA 2.055 54.108 52.037 0.027 0.000 0.628 161 A CB -0.969 18.055 19.000 0.040 0.000 0.814 161 A HN 0.555 nan 8.150 nan 0.000 0.444 162 N N 0.495 119.212 118.700 0.028 0.000 2.120 162 N HA -0.146 4.593 4.740 -0.000 0.000 0.188 162 N C 1.857 177.377 175.510 0.016 0.000 1.024 162 N CA 1.463 54.527 53.050 0.024 0.000 0.852 162 N CB -0.226 38.279 38.487 0.030 0.000 1.003 162 N HN 0.366 nan 8.380 nan 0.000 0.424 163 A N 0.910 123.738 122.820 0.014 0.000 2.067 163 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 163 A C 2.037 179.626 177.584 0.009 0.000 1.158 163 A CA 0.779 52.821 52.037 0.009 0.000 0.661 163 A CB -0.345 18.659 19.000 0.006 0.000 0.801 163 A HN 0.386 nan 8.150 nan 0.000 0.452 164 M N -1.007 118.599 119.600 0.011 0.000 2.628 164 M HA 0.158 4.638 4.480 -0.000 0.000 0.232 164 M C 1.274 177.579 176.300 0.009 0.000 1.128 164 M CA 0.748 56.054 55.300 0.010 0.000 1.040 164 M CB 0.107 32.714 32.600 0.012 0.000 1.608 164 M HN 0.594 nan 8.290 nan 0.000 0.507 165 G N 1.094 109.899 108.800 0.009 0.000 2.136 165 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 165 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 165 G C 0.047 174.952 174.900 0.008 0.000 0.989 165 G CA -0.127 44.977 45.100 0.008 0.000 0.682 165 G HN 0.423 nan 8.290 nan 0.000 0.522 166 M N 0.007 119.614 119.600 0.011 0.000 2.342 166 M HA 0.394 4.874 4.480 -0.000 0.000 0.332 166 M C 0.560 176.868 176.300 0.013 0.000 1.166 166 M CA -0.248 55.059 55.300 0.012 0.000 1.086 166 M CB 1.134 33.744 32.600 0.017 0.000 1.541 166 M HN -0.023 nan 8.290 nan 0.000 0.462 167 K N 1.805 122.211 120.400 0.009 0.000 2.276 167 K HA 0.421 4.741 4.320 -0.000 0.000 0.285 167 K C -1.125 175.481 176.600 0.011 0.000 1.062 167 K CA -0.412 55.880 56.287 0.007 0.000 0.918 167 K CB 0.955 33.456 32.500 0.001 0.000 1.055 167 K HN 0.404 nan 8.250 nan 0.000 0.477 168 V N 5.637 125.558 119.914 0.013 0.000 2.394 168 V HA 0.343 4.462 4.120 -0.000 0.000 0.282 168 V C 0.008 176.095 176.094 -0.011 0.000 1.031 168 V CA -0.764 61.547 62.300 0.018 0.000 0.881 168 V CB 0.849 32.698 31.823 0.045 0.000 0.982 168 V HN 0.595 nan 8.190 nan 0.000 0.451 169 L N 4.044 125.260 121.223 -0.012 0.000 2.342 169 L HA 0.966 5.306 4.340 -0.000 0.000 0.271 169 L C 0.009 176.846 176.870 -0.055 0.000 1.008 169 L CA -0.603 54.213 54.840 -0.040 0.000 0.818 169 L CB 2.061 44.108 42.059 -0.020 0.000 1.296 169 L HN 0.738 nan 8.230 nan 0.000 0.427 170 A N 1.884 124.628 122.820 -0.126 0.000 2.515 170 A HA 0.711 5.031 4.320 -0.000 0.000 0.298 170 A C -2.139 175.410 177.584 -0.058 0.000 1.059 170 A CA -0.391 51.547 52.037 -0.164 0.000 0.698 170 A CB 1.735 20.346 19.000 -0.649 0.000 1.289 170 A HN 0.585 nan 8.150 nan 0.000 0.404 171 Y N 1.445 121.693 120.300 -0.086 0.000 2.442 171 Y HA 0.684 5.234 4.550 -0.000 0.000 0.344 171 Y C -1.295 174.609 175.900 0.007 0.000 0.976 171 Y CA -0.926 57.143 58.100 -0.051 0.000 1.040 171 Y CB 1.847 40.287 38.460 -0.034 0.000 1.228 171 Y HN 0.753 nan 8.280 nan 0.000 0.451 172 D N 5.090 124.924 120.400 -0.942 0.000 2.655 172 D HA 0.203 4.842 4.640 -0.000 0.000 0.229 172 D C 0.677 176.484 176.300 -0.821 0.000 1.229 172 D CA -0.381 53.201 54.000 -0.698 0.000 0.807 172 D CB 1.840 42.514 40.800 -0.210 0.000 1.514 172 D HN 0.748 nan 8.370 nan 0.000 0.444 173 I N -0.424 119.847 120.570 -0.498 0.000 2.676 173 I HA 0.106 4.275 4.170 -0.000 0.000 0.259 173 I C 0.500 176.535 176.117 -0.136 0.000 1.194 173 I CA 0.405 61.556 61.300 -0.247 0.000 1.473 173 I CB -0.077 37.871 38.000 -0.088 0.000 1.096 173 I HN 0.049 nan 8.210 nan 0.000 0.443 174 L N 1.427 122.573 121.223 -0.127 0.000 2.416 174 L HA 0.291 4.631 4.340 -0.000 0.000 0.262 174 L C -0.079 176.756 176.870 -0.059 0.000 1.093 174 L CA -0.659 54.144 54.840 -0.062 0.000 0.801 174 L CB 0.570 42.609 42.059 -0.033 0.000 1.191 174 L HN 0.022 nan 8.230 nan 0.000 0.459 175 D N 1.507 121.891 120.400 -0.027 0.000 2.382 175 D HA 0.148 4.788 4.640 -0.000 0.000 0.259 175 D C 0.358 176.656 176.300 -0.004 0.000 1.224 175 D CA 0.226 54.215 54.000 -0.018 0.000 0.894 175 D CB 0.481 41.277 40.800 -0.006 0.000 1.127 175 D HN 0.444 nan 8.370 nan 0.000 0.487 176 I N 0.882 121.440 120.570 -0.019 0.000 4.160 176 I HA 0.283 4.453 4.170 -0.000 0.000 0.325 176 I C 1.645 177.736 176.117 -0.044 0.000 1.455 176 I CA -0.849 60.453 61.300 0.003 0.000 1.142 176 I CB 0.182 38.178 38.000 -0.006 0.000 1.262 176 I HN 0.209 nan 8.210 nan 0.000 0.483 177 R N 2.336 122.814 120.500 -0.037 0.000 2.115 177 R HA -0.260 4.079 4.340 -0.000 0.000 0.239 177 R C 2.067 178.349 176.300 -0.030 0.000 1.133 177 R CA 2.727 58.802 56.100 -0.042 0.000 0.935 177 R CB -0.205 30.081 30.300 -0.022 0.000 0.853 177 R HN 0.660 nan 8.270 nan 0.000 0.433 178 E N 0.207 120.406 120.200 -0.002 0.000 2.106 178 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 178 E C 1.846 178.469 176.600 0.038 0.000 0.984 178 E CA 1.158 57.566 56.400 0.012 0.000 0.806 178 E CB 0.135 29.845 29.700 0.015 0.000 0.750 178 E HN 0.335 nan 8.360 nan 0.000 0.458 179 K N 0.257 120.700 120.400 0.071 0.000 2.063 179 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 179 K C 2.167 178.899 176.600 0.220 0.000 1.048 179 K CA 1.237 57.621 56.287 0.162 0.000 0.928 179 K CB -0.166 32.484 32.500 0.249 0.000 0.713 179 K HN 0.134 nan 8.250 nan 0.000 0.442 180 A N 1.743 124.596 122.820 0.055 0.000 1.873 180 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 180 A C 1.916 179.493 177.584 -0.012 0.000 1.186 180 A CA 1.481 53.447 52.037 -0.119 0.000 0.616 180 A CB -0.419 18.351 19.000 -0.383 0.000 0.823 180 A HN 0.298 nan 8.150 nan 0.000 0.442 181 E N -0.504 119.688 120.200 -0.015 0.000 2.118 181 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 181 E C 1.991 178.605 176.600 0.023 0.000 0.992 181 E CA 1.442 57.842 56.400 -0.001 0.000 0.804 181 E CB -0.136 29.562 29.700 -0.004 0.000 0.741 181 E HN 0.466 nan 8.360 nan 0.000 0.458 182 K N 1.677 122.103 120.400 0.044 0.000 2.209 182 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 182 K C 1.738 178.369 176.600 0.052 0.000 1.048 182 K CA 0.966 57.280 56.287 0.045 0.000 0.940 182 K CB -0.188 32.343 32.500 0.051 0.000 0.729 182 K HN 0.351 nan 8.250 nan 0.000 0.451 183 I N -3.320 117.298 120.570 0.080 0.000 3.914 183 I HA 0.256 4.426 4.170 -0.000 0.000 0.333 183 I C -0.018 176.135 176.117 0.060 0.000 1.449 183 I CA -0.015 61.333 61.300 0.079 0.000 1.135 183 I CB -0.331 37.749 38.000 0.133 0.000 1.073 183 I HN 0.239 nan 8.210 nan 0.000 0.401 184 N N 0.833 119.556 118.700 0.039 0.000 2.829 184 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 184 N C 0.106 175.625 175.510 0.015 0.000 1.090 184 N CA 0.443 53.506 53.050 0.021 0.000 0.781 184 N CB -0.575 37.924 38.487 0.020 0.000 1.124 184 N HN 0.715 nan 8.380 nan 0.000 0.559 185 A N 0.778 123.604 122.820 0.010 0.000 2.282 185 A HA 0.698 5.018 4.320 -0.000 0.000 0.324 185 A C -0.126 177.416 177.584 -0.071 0.000 1.119 185 A CA -0.426 51.594 52.037 -0.028 0.000 0.880 185 A CB 1.302 20.278 19.000 -0.041 0.000 1.294 185 A HN 0.299 nan 8.150 nan 0.000 0.493 186 K N 0.222 120.562 120.400 -0.099 0.000 2.507 186 K HA 0.593 4.912 4.320 -0.000 0.000 0.252 186 K C -0.710 175.809 176.600 -0.134 0.000 0.943 186 K CA -0.475 55.755 56.287 -0.095 0.000 0.808 186 K CB 1.658 34.126 32.500 -0.054 0.000 1.142 186 K HN 0.912 nan 8.250 nan 0.000 0.426 187 A N 3.506 126.238 122.820 -0.145 0.000 2.409 187 A HA 0.482 4.802 4.320 -0.000 0.000 0.267 187 A C -0.122 177.430 177.584 -0.052 0.000 1.127 187 A CA -0.300 51.652 52.037 -0.141 0.000 0.795 187 A CB 0.082 18.998 19.000 -0.141 0.000 1.061 187 A HN 0.594 nan 8.150 nan 0.000 0.502 188 V N 0.290 120.201 119.914 -0.005 0.000 3.156 188 V HA 0.869 4.989 4.120 -0.000 0.000 0.310 188 V C 0.196 176.345 176.094 0.092 0.000 1.234 188 V CA -0.276 62.036 62.300 0.021 0.000 1.065 188 V CB 1.169 32.986 31.823 -0.010 0.000 1.088 188 V HN 1.296 nan 8.190 nan 0.000 0.451 189 S N 0.442 116.151 115.700 0.016 0.000 2.600 189 S HA 0.326 4.796 4.470 -0.000 0.000 0.265 189 S C 0.840 175.270 174.600 -0.283 0.000 1.325 189 S CA 0.210 58.366 58.200 -0.073 0.000 1.002 189 S CB 1.004 64.149 63.200 -0.091 0.000 0.921 189 S HN 1.316 nan 8.310 nan 0.000 0.554 190 L N 0.930 121.695 121.223 -0.763 0.000 2.083 190 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 190 L C 2.514 179.181 176.870 -0.338 0.000 1.083 190 L CA 2.116 56.508 54.840 -0.747 0.000 0.752 190 L CB -1.154 40.311 42.059 -0.990 0.000 0.899 190 L HN 1.020 nan 8.230 nan 0.000 0.433 191 E N -0.596 119.446 120.200 -0.264 0.000 2.051 191 E HA -0.306 4.044 4.350 -0.000 0.000 0.192 191 E C 2.115 178.645 176.600 -0.116 0.000 0.991 191 E CA 1.576 57.881 56.400 -0.158 0.000 0.799 191 E CB -0.155 29.474 29.700 -0.118 0.000 0.748 191 E HN 0.687 nan 8.360 nan 0.000 0.449 192 E N 0.394 120.532 120.200 -0.103 0.000 2.072 192 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 192 E C 2.365 178.927 176.600 -0.063 0.000 0.985 192 E CA 0.805 57.165 56.400 -0.068 0.000 0.801 192 E CB -0.108 29.562 29.700 -0.051 0.000 0.750 192 E HN 0.334 nan 8.360 nan 0.000 0.452 193 L N 0.647 121.824 121.223 -0.076 0.000 2.012 193 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 193 L C 2.331 179.164 176.870 -0.062 0.000 1.073 193 L CA 1.247 56.054 54.840 -0.054 0.000 0.748 193 L CB -0.177 41.859 42.059 -0.038 0.000 0.891 193 L HN 0.226 nan 8.230 nan 0.000 0.431 194 L N -0.283 120.884 121.223 -0.094 0.000 2.046 194 L HA -0.247 4.092 4.340 -0.000 0.000 0.208 194 L C 2.605 179.434 176.870 -0.070 0.000 1.077 194 L CA 1.600 56.381 54.840 -0.098 0.000 0.747 194 L CB -0.551 41.427 42.059 -0.134 0.000 0.896 194 L HN 0.231 nan 8.230 nan 0.000 0.432 195 K N -0.254 120.109 120.400 -0.061 0.000 2.283 195 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 195 K C 1.201 177.784 176.600 -0.028 0.000 1.048 195 K CA 0.852 57.115 56.287 -0.040 0.000 0.948 195 K CB -0.044 32.434 32.500 -0.037 0.000 0.742 195 K HN 0.366 nan 8.250 nan 0.000 0.458 196 N N -0.016 118.666 118.700 -0.030 0.000 2.184 196 N HA 0.058 4.798 4.740 -0.000 0.000 0.206 196 N C -0.561 174.940 175.510 -0.015 0.000 1.151 196 N CA 0.104 53.142 53.050 -0.020 0.000 0.878 196 N CB 1.116 39.591 38.487 -0.020 0.000 1.014 196 N HN -0.096 nan 8.380 nan 0.000 0.512 197 S N 0.845 116.535 115.700 -0.018 0.000 2.499 197 S HA 0.215 4.685 4.470 -0.000 0.000 0.279 197 S C 0.654 175.252 174.600 -0.004 0.000 1.219 197 S CA -0.590 57.605 58.200 -0.009 0.000 1.062 197 S CB 1.916 65.110 63.200 -0.009 0.000 0.978 197 S HN 0.106 nan 8.310 nan 0.000 0.489 198 D N 1.224 121.623 120.400 -0.001 0.000 2.271 198 D HA 0.070 4.710 4.640 -0.000 0.000 0.206 198 D C 0.103 176.409 176.300 0.011 0.000 0.967 198 D CA 0.888 54.888 54.000 -0.001 0.000 0.867 198 D CB 0.439 41.231 40.800 -0.013 0.000 0.960 198 D HN 0.230 nan 8.370 nan 0.000 0.509 199 V N 1.605 121.529 119.914 0.016 0.000 2.709 199 V HA 0.393 4.513 4.120 -0.000 0.000 0.308 199 V C -0.351 175.761 176.094 0.029 0.000 1.062 199 V CA -0.716 61.603 62.300 0.030 0.000 0.901 199 V CB 2.826 34.669 31.823 0.033 0.000 1.003 199 V HN -0.106 nan 8.190 nan 0.000 0.425 200 I N 2.847 123.434 120.570 0.029 0.000 2.436 200 I HA 0.504 4.674 4.170 -0.000 0.000 0.289 200 I C -0.225 175.899 176.117 0.011 0.000 1.010 200 I CA -0.240 61.070 61.300 0.015 0.000 1.098 200 I CB 2.092 40.082 38.000 -0.017 0.000 1.266 200 I HN 0.580 nan 8.210 nan 0.000 0.434 201 S N 7.158 122.871 115.700 0.022 0.000 2.498 201 S HA 0.640 5.109 4.470 -0.000 0.000 0.317 201 S C -0.685 173.807 174.600 -0.180 0.000 1.090 201 S CA -0.606 57.571 58.200 -0.039 0.000 1.089 201 S CB 0.677 63.968 63.200 0.152 0.000 0.997 201 S HN 0.413 nan 8.310 nan 0.000 0.470 202 L N 5.917 126.914 121.223 -0.377 0.000 2.276 202 L HA 0.539 4.879 4.340 -0.000 0.000 0.286 202 L C 0.093 176.557 176.870 -0.678 0.000 1.061 202 L CA -0.503 54.130 54.840 -0.346 0.000 0.807 202 L CB 0.671 42.627 42.059 -0.173 0.000 1.177 202 L HN 0.714 nan 8.230 nan 0.000 0.429 203 H N 3.090 122.170 119.070 0.017 0.000 2.924 203 H HA 0.209 4.765 4.556 0.000 0.000 0.229 203 H C -0.357 174.975 175.328 0.007 0.000 1.345 203 H CA -0.166 55.883 56.048 0.003 0.000 1.044 203 H CB 0.784 30.546 29.762 -0.000 0.000 2.221 203 H HN 0.423 nan 8.280 nan 0.000 0.574 204 V N -0.218 119.729 119.914 0.056 0.000 2.837 204 V HA 0.662 4.782 4.120 -0.000 0.000 0.310 204 V C 0.700 176.816 176.094 0.036 0.000 1.059 204 V CA -0.707 61.622 62.300 0.048 0.000 1.004 204 V CB 1.801 33.647 31.823 0.038 0.000 1.045 204 V HN 0.374 nan 8.190 nan 0.000 0.465 205 T N 1.233 115.808 114.554 0.034 0.000 2.788 205 T HA 0.748 5.098 4.350 -0.000 0.000 0.296 205 T C -0.383 174.335 174.700 0.029 0.000 1.009 205 T CA -0.267 61.852 62.100 0.032 0.000 0.949 205 T CB 0.545 69.432 68.868 0.033 0.000 0.946 205 T HN 1.671 nan 8.240 nan 0.000 0.453 206 V N 0.271 120.202 119.914 0.029 0.000 3.078 206 V HA 0.923 5.043 4.120 -0.000 0.000 0.311 206 V C 0.158 176.270 176.094 0.031 0.000 1.138 206 V CA -1.141 61.177 62.300 0.031 0.000 1.007 206 V CB 1.553 33.397 31.823 0.035 0.000 1.045 206 V HN 1.060 nan 8.190 nan 0.000 0.432 207 S N 0.851 116.570 115.700 0.032 0.000 2.645 207 S HA 0.369 4.839 4.470 -0.000 0.000 0.266 207 S C 0.825 175.449 174.600 0.041 0.000 1.258 207 S CA 0.125 58.344 58.200 0.031 0.000 0.990 207 S CB 1.259 64.475 63.200 0.028 0.000 0.967 207 S HN 1.069 nan 8.310 nan 0.000 0.556 208 K N -0.045 120.380 120.400 0.042 0.000 2.155 208 K HA -0.070 4.249 4.320 -0.000 0.000 0.203 208 K C 0.311 176.947 176.600 0.061 0.000 1.052 208 K CA 1.317 57.638 56.287 0.056 0.000 0.948 208 K CB -0.236 32.296 32.500 0.053 0.000 0.728 208 K HN 0.652 nan 8.250 nan 0.000 0.448 209 D N 0.671 121.099 120.400 0.048 0.000 2.339 209 D HA 0.074 4.714 4.640 -0.000 0.000 0.217 209 D C -0.090 176.236 176.300 0.043 0.000 1.050 209 D CA 0.102 54.129 54.000 0.045 0.000 0.856 209 D CB 0.617 41.438 40.800 0.036 0.000 0.922 209 D HN 0.240 nan 8.370 nan 0.000 0.518 210 A N 0.980 123.827 122.820 0.045 0.000 2.322 210 A HA 0.264 4.584 4.320 -0.000 0.000 0.269 210 A C 0.509 178.122 177.584 0.049 0.000 1.094 210 A CA -0.379 51.684 52.037 0.043 0.000 0.807 210 A CB 0.840 19.865 19.000 0.041 0.000 1.047 210 A HN -0.095 nan 8.150 nan 0.000 0.487 211 K N 2.159 122.585 120.400 0.044 0.000 2.295 211 K HA 0.272 4.592 4.320 -0.000 0.000 0.270 211 K C -2.255 174.376 176.600 0.052 0.000 1.011 211 K CA -1.209 55.105 56.287 0.045 0.000 0.953 211 K CB 0.158 32.680 32.500 0.037 0.000 0.956 211 K HN 0.555 nan 8.250 nan 0.000 0.477 212 P HA -0.040 nan 4.420 nan 0.000 0.268 212 P C 0.347 177.671 177.300 0.040 0.000 1.205 212 P CA -0.084 63.056 63.100 0.066 0.000 0.771 212 P CB 0.544 32.295 31.700 0.085 0.000 0.858 213 I N 1.971 122.560 120.570 0.031 0.000 2.500 213 I HA -0.046 4.124 4.170 -0.000 0.000 0.252 213 I C 1.265 177.358 176.117 -0.040 0.000 1.142 213 I CA 0.979 62.287 61.300 0.014 0.000 1.451 213 I CB -0.589 37.431 38.000 0.034 0.000 1.093 213 I HN 0.265 nan 8.210 nan 0.000 0.430 214 I N 2.028 122.557 120.570 -0.068 0.000 2.310 214 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 214 I C 0.195 176.239 176.117 -0.122 0.000 1.073 214 I CA -0.143 61.032 61.300 -0.209 0.000 1.216 214 I CB 0.386 38.190 38.000 -0.326 0.000 1.415 214 I HN 0.042 nan 8.210 nan 0.000 0.480 215 D N 3.108 123.467 120.400 -0.068 0.000 2.666 215 D HA 0.217 4.857 4.640 -0.000 0.000 0.252 215 D C 0.976 177.362 176.300 0.144 0.000 1.143 215 D CA -0.506 53.536 54.000 0.070 0.000 1.096 215 D CB 1.237 42.088 40.800 0.086 0.000 1.260 215 D HN 0.222 nan 8.370 nan 0.000 0.633 216 Y N 0.170 120.582 120.300 0.185 0.000 2.114 216 Y HA -0.152 4.398 4.550 -0.000 0.000 0.282 216 Y C -0.804 175.169 175.900 0.121 0.000 1.165 216 Y CA 2.178 60.401 58.100 0.204 0.000 1.148 216 Y CB -1.495 37.048 38.460 0.138 0.000 0.972 216 Y HN 0.405 nan 8.280 nan 0.000 0.504 217 P HA -0.163 nan 4.420 nan 0.000 0.216 217 P C 1.192 178.492 177.300 0.000 0.000 1.150 217 P CA 1.761 64.916 63.100 0.092 0.000 0.837 217 P CB 0.031 31.762 31.700 0.053 0.000 0.786 218 Q N -1.708 118.050 119.800 -0.070 0.000 2.079 218 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 218 Q C 1.885 177.714 176.000 -0.286 0.000 0.974 218 Q CA 1.460 57.145 55.803 -0.196 0.000 0.840 218 Q CB -1.195 27.376 28.738 -0.279 0.000 0.898 218 Q HN 0.230 nan 8.270 nan 0.000 0.430 219 F N 0.625 120.371 119.950 -0.341 0.000 2.171 219 F HA -0.162 4.365 4.527 0.000 0.000 0.300 219 F C 2.260 177.697 175.800 -0.604 0.000 1.090 219 F CA 1.370 58.978 58.000 -0.654 0.000 1.293 219 F CB -0.199 38.043 39.000 -1.263 0.000 1.013 219 F HN 0.099 nan 8.300 nan 0.000 0.486 220 E N 0.468 120.582 120.200 -0.145 0.000 2.106 220 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 220 E C 2.063 178.667 176.600 0.007 0.000 0.984 220 E CA 1.069 57.490 56.400 0.035 0.000 0.806 220 E CB -0.423 29.366 29.700 0.148 0.000 0.750 220 E HN 0.392 nan 8.360 nan 0.000 0.458 221 L N -0.179 121.019 121.223 -0.042 0.000 2.291 221 L HA 0.020 4.359 4.340 -0.000 0.000 0.214 221 L C 1.115 177.954 176.870 -0.051 0.000 1.120 221 L CA 0.071 54.884 54.840 -0.044 0.000 0.799 221 L CB -0.230 41.786 42.059 -0.071 0.000 0.925 221 L HN 0.180 nan 8.230 nan 0.000 0.446 222 M N 0.082 119.635 119.600 -0.077 0.000 2.245 222 M HA 0.008 4.488 4.480 -0.000 0.000 0.312 222 M C 0.411 176.707 176.300 -0.006 0.000 1.070 222 M CA 0.687 55.952 55.300 -0.058 0.000 1.162 222 M CB 0.301 32.853 32.600 -0.078 0.000 1.448 222 M HN -0.023 nan 8.290 nan 0.000 0.446 223 K N 1.032 121.434 120.400 0.002 0.000 2.168 223 K HA 0.136 4.456 4.320 -0.000 0.000 0.258 223 K C -0.715 175.914 176.600 0.049 0.000 1.010 223 K CA -0.637 55.663 56.287 0.021 0.000 0.929 223 K CB 0.385 32.893 32.500 0.012 0.000 0.998 223 K HN 0.500 nan 8.250 nan 0.000 0.479 224 D N 1.437 121.871 120.400 0.057 0.000 2.372 224 D HA 0.005 4.644 4.640 -0.000 0.000 0.243 224 D C 0.116 176.465 176.300 0.082 0.000 1.121 224 D CA 0.455 54.503 54.000 0.081 0.000 0.898 224 D CB 0.492 41.335 40.800 0.073 0.000 1.202 224 D HN 0.550 nan 8.370 nan 0.000 0.428 225 N N -1.077 117.698 118.700 0.124 0.000 2.776 225 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 225 N C -0.088 175.498 175.510 0.128 0.000 1.112 225 N CA 0.094 53.236 53.050 0.152 0.000 0.733 225 N CB -0.831 37.699 38.487 0.073 0.000 1.097 225 N HN 0.219 nan 8.380 nan 0.000 0.558 226 V N 0.822 120.812 119.914 0.128 0.000 2.843 226 V HA 0.259 4.378 4.120 -0.000 0.000 0.305 226 V C 0.506 176.701 176.094 0.168 0.000 1.065 226 V CA 0.092 62.455 62.300 0.105 0.000 1.116 226 V CB 0.665 32.535 31.823 0.079 0.000 0.968 226 V HN 0.165 nan 8.190 nan 0.000 0.487 227 I N 6.936 127.587 120.570 0.135 0.000 2.378 227 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 227 I C -0.380 175.816 176.117 0.132 0.000 0.992 227 I CA -0.322 61.083 61.300 0.174 0.000 1.154 227 I CB 1.580 39.667 38.000 0.145 0.000 1.315 227 I HN 0.449 nan 8.210 nan 0.000 0.448 228 I N 6.883 127.557 120.570 0.174 0.000 2.378 228 I HA 0.429 4.599 4.170 -0.000 0.000 0.291 228 I C -0.593 175.549 176.117 0.042 0.000 0.992 228 I CA -0.824 60.569 61.300 0.155 0.000 1.154 228 I CB 1.897 40.084 38.000 0.312 0.000 1.315 228 I HN 0.164 nan 8.210 nan 0.000 0.448 229 V N 5.208 125.098 119.914 -0.041 0.000 2.555 229 V HA 0.488 4.608 4.120 -0.000 0.000 0.302 229 V C -0.445 175.521 176.094 -0.214 0.000 1.038 229 V CA -0.637 61.571 62.300 -0.154 0.000 0.887 229 V CB 1.984 33.762 31.823 -0.076 0.000 0.991 229 V HN 0.717 nan 8.190 nan 0.000 0.434 230 N N 2.022 120.536 118.700 -0.310 0.000 2.519 230 N HA 0.353 5.093 4.740 -0.000 0.000 0.286 230 N C 0.056 175.416 175.510 -0.251 0.000 1.079 230 N CA -0.018 52.870 53.050 -0.271 0.000 0.878 230 N CB 2.121 40.496 38.487 -0.187 0.000 1.375 230 N HN 0.765 nan 8.380 nan 0.000 0.514 231 T N -0.821 113.601 114.554 -0.220 0.000 3.145 231 T HA 0.179 4.529 4.350 -0.000 0.000 0.281 231 T C 1.063 175.696 174.700 -0.113 0.000 1.003 231 T CA 0.321 62.334 62.100 -0.145 0.000 0.901 231 T CB -0.159 68.687 68.868 -0.037 0.000 1.112 231 T HN 0.305 nan 8.240 nan 0.000 0.535 232 S N 1.576 117.194 115.700 -0.137 0.000 2.500 232 S HA 0.463 4.933 4.470 -0.000 0.000 0.174 232 S C 0.567 175.113 174.600 -0.089 0.000 0.857 232 S CA -0.552 57.604 58.200 -0.074 0.000 0.905 232 S CB 0.126 63.288 63.200 -0.062 0.000 0.819 232 S HN 0.350 nan 8.310 nan 0.000 0.557 233 R N -0.206 120.236 120.500 -0.095 0.000 2.621 233 R HA 0.660 5.000 4.340 -0.000 0.000 0.284 233 R C 0.637 176.839 176.300 -0.165 0.000 0.998 233 R CA 0.003 56.043 56.100 -0.100 0.000 0.895 233 R CB 1.877 32.156 30.300 -0.034 0.000 1.195 233 R HN 0.494 nan 8.270 nan 0.000 0.450 234 A N 2.311 124.956 122.820 -0.291 0.000 1.902 234 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 234 A C 1.820 179.217 177.584 -0.312 0.000 1.181 234 A CA 2.009 53.670 52.037 -0.626 0.000 0.623 234 A CB -0.567 17.777 19.000 -1.093 0.000 0.818 234 A HN 0.564 nan 8.150 nan 0.000 0.443 235 V N -2.602 117.278 119.914 -0.058 0.000 3.026 235 V HA -0.008 4.112 4.120 -0.000 0.000 0.265 235 V C 2.226 178.404 176.094 0.140 0.000 1.121 235 V CA 1.625 64.020 62.300 0.160 0.000 1.142 235 V CB -1.479 30.422 31.823 0.130 0.000 0.730 235 V HN 0.518 nan 8.190 nan 0.000 0.503 236 A N -0.212 122.650 122.820 0.069 0.000 2.168 236 A HA 0.295 4.615 4.320 -0.000 0.000 0.215 236 A C 1.077 178.715 177.584 0.091 0.000 1.152 236 A CA 1.112 53.185 52.037 0.060 0.000 0.716 236 A CB -0.319 18.692 19.000 0.018 0.000 0.794 236 A HN 0.543 nan 8.150 nan 0.000 0.465 237 V N 0.921 120.943 119.914 0.181 0.000 2.604 237 V HA 0.229 4.349 4.120 -0.000 0.000 0.305 237 V C -0.367 175.923 176.094 0.327 0.000 1.043 237 V CA -1.127 61.317 62.300 0.240 0.000 0.888 237 V CB 1.704 33.703 31.823 0.293 0.000 0.995 237 V HN 0.429 nan 8.190 nan 0.000 0.429 238 N N 3.145 121.955 118.700 0.183 0.000 2.402 238 N HA 0.118 4.858 4.740 -0.000 0.000 0.259 238 N C 1.242 176.649 175.510 -0.172 0.000 1.167 238 N CA 0.684 53.731 53.050 -0.004 0.000 0.949 238 N CB 1.612 40.078 38.487 -0.035 0.000 1.212 238 N HN 0.849 nan 8.380 nan 0.000 0.493 239 G N 3.540 112.056 108.800 -0.473 0.000 2.422 239 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 239 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 239 G C 1.410 175.870 174.900 -0.734 0.000 1.146 239 G CA 0.666 45.253 45.100 -0.855 0.000 0.769 239 G HN 0.570 nan 8.290 nan 0.000 0.547 240 K N 0.487 120.335 120.400 -0.919 0.000 2.103 240 K HA 0.154 4.473 4.320 -0.000 0.000 0.204 240 K C 2.926 179.250 176.600 -0.459 0.000 1.052 240 K CA 0.850 56.730 56.287 -0.679 0.000 0.945 240 K CB -0.153 31.916 32.500 -0.718 0.000 0.722 240 K HN 0.257 nan 8.250 nan 0.000 0.443 241 A N 1.461 123.948 122.820 -0.556 0.000 1.898 241 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 241 A C 2.104 179.136 177.584 -0.921 0.000 1.181 241 A CA 1.053 52.548 52.037 -0.903 0.000 0.620 241 A CB -0.498 17.755 19.000 -1.246 0.000 0.819 241 A HN 0.233 nan 8.150 nan 0.000 0.442 242 L N -0.585 120.136 121.223 -0.837 0.000 1.989 242 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 242 L C 2.255 178.863 176.870 -0.437 0.000 1.071 242 L CA 2.231 56.633 54.840 -0.730 0.000 0.749 242 L CB -0.646 41.202 42.059 -0.351 0.000 0.890 242 L HN 0.347 nan 8.230 nan 0.000 0.431 243 L N -0.213 120.815 121.223 -0.325 0.000 2.042 243 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 243 L C 2.210 178.945 176.870 -0.225 0.000 1.076 243 L CA 2.194 56.908 54.840 -0.210 0.000 0.749 243 L CB -1.099 40.899 42.059 -0.102 0.000 0.893 243 L HN 0.494 nan 8.230 nan 0.000 0.432 244 D N -1.211 119.026 120.400 -0.272 0.000 2.092 244 D HA -0.277 4.363 4.640 -0.000 0.000 0.193 244 D C 2.046 178.128 176.300 -0.364 0.000 0.994 244 D CA 1.812 55.640 54.000 -0.287 0.000 0.828 244 D CB -0.297 40.334 40.800 -0.281 0.000 0.963 244 D HN 0.508 nan 8.370 nan 0.000 0.450 245 Y N 0.167 120.248 120.300 -0.365 0.000 2.439 245 Y HA 0.080 4.630 4.550 0.000 0.000 0.292 245 Y C 2.374 178.171 175.900 -0.173 0.000 1.130 245 Y CA 0.388 58.326 58.100 -0.269 0.000 1.254 245 Y CB -0.013 38.211 38.460 -0.394 0.000 1.000 245 Y HN 0.055 nan 8.280 nan 0.000 0.554 246 I N -0.325 120.180 120.570 -0.109 0.000 2.333 246 I HA -0.252 3.918 4.170 -0.000 0.000 0.246 246 I C 1.982 178.012 176.117 -0.145 0.000 1.106 246 I CA 1.254 62.468 61.300 -0.144 0.000 1.411 246 I CB -0.223 37.595 38.000 -0.304 0.000 1.082 246 I HN 0.091 nan 8.210 nan 0.000 0.420 247 K N 0.931 121.242 120.400 -0.149 0.000 2.148 247 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 247 K C 1.933 178.511 176.600 -0.037 0.000 1.050 247 K CA 1.069 57.322 56.287 -0.057 0.000 0.942 247 K CB -0.037 32.431 32.500 -0.054 0.000 0.724 247 K HN 0.251 nan 8.250 nan 0.000 0.446 248 K N -0.547 119.806 120.400 -0.079 0.000 2.365 248 K HA -0.038 4.282 4.320 -0.000 0.000 0.199 248 K C 1.094 177.697 176.600 0.006 0.000 1.045 248 K CA 0.804 57.054 56.287 -0.061 0.000 0.962 248 K CB 0.217 32.638 32.500 -0.131 0.000 0.759 248 K HN 0.386 nan 8.250 nan 0.000 0.469 249 G N 1.562 110.380 108.800 0.030 0.000 2.175 249 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.244 249 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.244 249 G C 0.761 175.725 174.900 0.106 0.000 0.982 249 G CA 0.587 45.729 45.100 0.069 0.000 0.641 249 G HN 0.322 nan 8.290 nan 0.000 0.527 250 K N -0.071 120.406 120.400 0.127 0.000 2.062 250 K HA 0.259 4.579 4.320 -0.000 0.000 0.205 250 K C 1.098 177.811 176.600 0.189 0.000 1.051 250 K CA 1.201 57.594 56.287 0.177 0.000 0.941 250 K CB 0.015 32.678 32.500 0.273 0.000 0.719 250 K HN 0.239 nan 8.250 nan 0.000 0.440 251 V N 2.580 122.606 119.914 0.186 0.000 2.455 251 V HA -0.025 4.095 4.120 -0.000 0.000 0.273 251 V C 0.576 176.790 176.094 0.200 0.000 1.045 251 V CA -0.181 62.239 62.300 0.201 0.000 0.976 251 V CB 0.802 32.740 31.823 0.193 0.000 0.993 251 V HN 0.283 nan 8.190 nan 0.000 0.475 252 Y N 5.054 125.422 120.300 0.113 0.000 2.200 252 Y HA 0.270 4.820 4.550 -0.000 0.000 0.290 252 Y C 0.941 176.916 175.900 0.125 0.000 1.137 252 Y CA 1.188 59.352 58.100 0.106 0.000 1.163 252 Y CB 0.322 38.835 38.460 0.088 0.000 0.988 252 Y HN 0.693 nan 8.280 nan 0.000 0.518 253 A N -1.529 121.425 122.820 0.223 0.000 2.599 253 A HA 0.445 4.765 4.320 -0.000 0.000 0.294 253 A C -2.439 175.305 177.584 0.265 0.000 1.055 253 A CA -0.514 51.624 52.037 0.169 0.000 0.683 253 A CB 0.051 19.136 19.000 0.141 0.000 1.278 253 A HN 0.152 nan 8.150 nan 0.000 0.412 254 Y N 1.376 121.743 120.300 0.112 0.000 2.326 254 Y HA 0.660 5.210 4.550 -0.000 0.000 0.331 254 Y C -0.122 175.843 175.900 0.108 0.000 0.962 254 Y CA -0.532 57.642 58.100 0.123 0.000 1.167 254 Y CB 1.468 40.020 38.460 0.154 0.000 1.148 254 Y HN 1.178 nan 8.280 nan 0.000 0.463 255 A N 4.802 127.434 122.820 -0.313 0.000 2.287 255 A HA 0.705 5.025 4.320 -0.000 0.000 0.317 255 A C -0.592 176.699 177.584 -0.488 0.000 1.220 255 A CA -0.408 51.466 52.037 -0.272 0.000 0.835 255 A CB 1.056 19.986 19.000 -0.115 0.000 1.180 255 A HN 0.691 nan 8.150 nan 0.000 0.500 256 T N 0.142 114.467 114.554 -0.383 0.000 2.900 256 T HA 0.440 4.790 4.350 -0.000 0.000 0.303 256 T C -0.367 174.228 174.700 -0.174 0.000 1.142 256 T CA -0.147 61.743 62.100 -0.350 0.000 1.007 256 T CB 1.842 70.461 68.868 -0.415 0.000 1.156 256 T HN 0.567 nan 8.240 nan 0.000 0.490 257 D N 1.536 121.824 120.400 -0.187 0.000 2.398 257 D HA 0.210 4.849 4.640 -0.000 0.000 0.210 257 D C 0.332 176.478 176.300 -0.256 0.000 1.094 257 D CA 0.263 54.158 54.000 -0.174 0.000 0.839 257 D CB 0.403 41.102 40.800 -0.168 0.000 0.963 257 D HN 0.468 nan 8.370 nan 0.000 0.506 258 V N -1.711 118.058 119.914 -0.242 0.000 2.656 258 V HA 0.666 4.786 4.120 -0.000 0.000 0.307 258 V C -0.967 175.050 176.094 -0.128 0.000 1.051 258 V CA -0.997 61.141 62.300 -0.270 0.000 0.893 258 V CB 1.441 33.035 31.823 -0.382 0.000 0.999 258 V HN -0.123 nan 8.190 nan 0.000 0.426 259 F N 3.254 123.040 119.950 -0.273 0.000 2.563 259 F HA 0.617 5.144 4.527 -0.000 0.000 0.316 259 F C 0.861 176.541 175.800 -0.200 0.000 1.076 259 F CA -0.977 56.857 58.000 -0.276 0.000 0.921 259 F CB 2.338 41.326 39.000 -0.020 0.000 1.209 259 F HN 0.655 nan 8.300 nan 0.000 0.462 260 W N 0.659 121.941 121.300 -0.030 0.000 2.325 260 W HA -0.178 4.482 4.660 -0.000 0.000 0.299 260 W C 0.071 176.653 176.519 0.104 0.000 1.215 260 W CA 1.055 58.428 57.345 0.048 0.000 1.244 260 W CB -0.238 29.258 29.460 0.060 0.000 1.140 260 W HN 0.291 nan 8.180 nan 0.000 0.523 261 N N 0.072 118.991 118.700 0.366 0.000 2.371 261 N HA 0.170 4.910 4.740 -0.000 0.000 0.291 261 N C -1.353 174.309 175.510 0.253 0.000 1.053 261 N CA -0.200 52.997 53.050 0.246 0.000 0.870 261 N CB 1.903 40.493 38.487 0.172 0.000 1.503 261 N HN -0.032 nan 8.380 nan 0.000 0.485 262 E N 1.946 122.244 120.200 0.163 0.000 2.149 262 E HA 0.380 4.730 4.350 -0.000 0.000 0.255 262 E C -2.084 174.545 176.600 0.049 0.000 0.888 262 E CA -1.367 55.096 56.400 0.104 0.000 0.742 262 E CB 1.249 31.021 29.700 0.121 0.000 1.164 262 E HN 0.321 nan 8.360 nan 0.000 0.422 263 P HA 0.245 nan 4.420 nan 0.000 0.274 263 P C -2.614 174.708 177.300 0.036 0.000 1.256 263 P CA -1.505 61.589 63.100 -0.009 0.000 0.795 263 P CB -0.057 31.623 31.700 -0.034 0.000 1.038 264 P HA 0.136 nan 4.420 nan 0.000 0.271 264 P C 0.079 177.376 177.300 -0.006 0.000 1.218 264 P CA 0.131 63.276 63.100 0.074 0.000 0.780 264 P CB 0.686 32.442 31.700 0.094 0.000 0.901 265 K N 0.281 120.657 120.400 -0.040 0.000 2.493 265 K HA 0.116 4.436 4.320 -0.000 0.000 0.201 265 K C 0.149 176.696 176.600 -0.088 0.000 1.355 265 K CA 0.086 56.347 56.287 -0.043 0.000 0.953 265 K CB 0.469 32.965 32.500 -0.006 0.000 1.316 265 K HN 0.501 nan 8.250 nan 0.000 0.522 266 E N 1.961 122.049 120.200 -0.186 0.000 2.366 266 E HA -0.018 4.331 4.350 -0.000 0.000 0.266 266 E C 0.412 176.831 176.600 -0.302 0.000 1.051 266 E CA -0.048 56.211 56.400 -0.236 0.000 0.884 266 E CB 1.243 30.741 29.700 -0.336 0.000 1.006 266 E HN 0.171 nan 8.360 nan 0.000 0.417 267 E N 3.497 123.628 120.200 -0.116 0.000 2.070 267 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 267 E C 1.638 178.207 176.600 -0.052 0.000 1.004 267 E CA 1.782 58.155 56.400 -0.044 0.000 0.805 267 E CB -0.036 29.693 29.700 0.049 0.000 0.744 267 E HN 0.792 nan 8.360 nan 0.000 0.451 268 W N 0.596 121.874 121.300 -0.037 0.000 2.402 268 W HA -0.059 4.601 4.660 -0.000 0.000 0.286 268 W C 1.320 177.804 176.519 -0.059 0.000 1.221 268 W CA 0.678 57.979 57.345 -0.073 0.000 1.257 268 W CB -0.727 28.647 29.460 -0.142 0.000 1.120 268 W HN 0.063 nan 8.180 nan 0.000 0.551 269 E N 1.154 120.701 120.200 -1.088 0.000 2.072 269 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 269 E C 2.447 178.984 176.600 -0.105 0.000 0.985 269 E CA 1.544 57.466 56.400 -0.797 0.000 0.801 269 E CB -0.379 28.800 29.700 -0.868 0.000 0.750 269 E HN 0.284 nan 8.360 nan 0.000 0.452 270 L N 0.731 121.873 121.223 -0.134 0.000 2.083 270 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 270 L C 2.562 179.456 176.870 0.039 0.000 1.083 270 L CA 1.112 55.939 54.840 -0.022 0.000 0.752 270 L CB -0.316 41.718 42.059 -0.043 0.000 0.899 270 L HN 0.154 nan 8.230 nan 0.000 0.433 271 E N 0.434 120.661 120.200 0.045 0.000 2.110 271 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 271 E C 2.377 179.072 176.600 0.158 0.000 0.988 271 E CA 0.905 57.363 56.400 0.096 0.000 0.804 271 E CB 0.045 29.806 29.700 0.100 0.000 0.745 271 E HN 0.426 nan 8.360 nan 0.000 0.458 272 L N 0.335 121.664 121.223 0.177 0.000 1.994 272 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 272 L C 2.613 179.686 176.870 0.338 0.000 1.071 272 L CA 0.619 55.615 54.840 0.260 0.000 0.745 272 L CB -0.407 41.830 42.059 0.297 0.000 0.892 272 L HN 0.276 nan 8.230 nan 0.000 0.431 273 L N 0.891 122.315 121.223 0.336 0.000 2.043 273 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 273 L C 2.520 179.439 176.870 0.083 0.000 1.075 273 L CA 2.071 56.993 54.840 0.137 0.000 0.752 273 L CB -0.592 41.424 42.059 -0.072 0.000 0.891 273 L HN 0.318 nan 8.230 nan 0.000 0.432 274 K N -1.874 118.582 120.400 0.094 0.000 2.459 274 K HA -0.116 4.204 4.320 -0.000 0.000 0.193 274 K C 0.501 177.153 176.600 0.086 0.000 1.030 274 K CA 0.159 56.485 56.287 0.065 0.000 1.026 274 K CB -0.515 32.009 32.500 0.040 0.000 0.809 274 K HN 0.397 nan 8.250 nan 0.000 0.504 275 H N 2.436 121.546 119.070 0.067 0.000 2.764 275 H HA -0.015 4.541 4.556 -0.000 0.000 0.341 275 H C 0.996 176.359 175.328 0.059 0.000 1.072 275 H CA 0.407 56.492 56.048 0.062 0.000 1.444 275 H CB 1.137 30.945 29.762 0.077 0.000 1.458 275 H HN 0.329 nan 8.280 nan 0.000 0.572 276 E N 3.948 124.081 120.200 -0.111 0.000 2.265 276 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 276 E C 1.118 177.802 176.600 0.139 0.000 0.996 276 E CA 0.879 57.288 56.400 0.015 0.000 0.832 276 E CB 0.089 29.743 29.700 -0.076 0.000 0.756 276 E HN 0.610 nan 8.360 nan 0.000 0.491 277 R N 0.903 121.626 120.500 0.372 0.000 2.310 277 R HA 0.170 4.510 4.340 -0.000 0.000 0.202 277 R C -0.224 176.195 176.300 0.197 0.000 0.933 277 R CA 0.002 56.232 56.100 0.217 0.000 1.054 277 R CB 0.712 31.123 30.300 0.184 0.000 0.985 277 R HN 0.007 nan 8.270 nan 0.000 0.489 278 V N 2.099 122.156 119.914 0.239 0.000 2.398 278 V HA 0.283 4.403 4.120 -0.000 0.000 0.286 278 V C -0.384 175.792 176.094 0.136 0.000 1.026 278 V CA -0.720 61.729 62.300 0.249 0.000 0.868 278 V CB 1.671 33.694 31.823 0.334 0.000 0.982 278 V HN -0.007 nan 8.190 nan 0.000 0.443 279 I N 5.662 126.285 120.570 0.087 0.000 2.378 279 I HA 0.580 4.750 4.170 -0.000 0.000 0.291 279 I C -0.316 175.769 176.117 -0.054 0.000 0.992 279 I CA -0.210 61.075 61.300 -0.025 0.000 1.154 279 I CB 1.975 39.963 38.000 -0.019 0.000 1.315 279 I HN 0.297 nan 8.210 nan 0.000 0.448 280 V N 4.395 124.232 119.914 -0.129 0.000 2.638 280 V HA 0.660 4.780 4.120 -0.000 0.000 0.306 280 V C -0.142 175.855 176.094 -0.160 0.000 1.052 280 V CA -0.699 61.524 62.300 -0.129 0.000 0.885 280 V CB 2.149 33.857 31.823 -0.192 0.000 0.999 280 V HN 0.811 nan 8.190 nan 0.000 0.424 281 T N -0.979 113.504 114.554 -0.118 0.000 2.918 281 T HA 0.421 4.770 4.350 -0.000 0.000 0.286 281 T C 0.511 175.167 174.700 -0.073 0.000 1.026 281 T CA -0.208 61.835 62.100 -0.095 0.000 1.031 281 T CB 1.523 70.351 68.868 -0.067 0.000 1.046 281 T HN 0.825 nan 8.240 nan 0.000 0.479 282 T N -0.872 113.655 114.554 -0.045 0.000 3.820 282 T HA 0.158 4.508 4.350 -0.000 0.000 0.224 282 T C 0.416 175.171 174.700 0.092 0.000 0.869 282 T CA -0.272 61.825 62.100 -0.004 0.000 0.932 282 T CB -1.625 67.232 68.868 -0.017 0.000 1.259 282 T HN 1.060 nan 8.240 nan 0.000 0.676 283 H N 0.564 119.614 119.070 -0.035 0.000 2.748 283 H HA -0.153 4.403 4.556 -0.000 0.000 0.322 283 H C 0.545 175.862 175.328 -0.018 0.000 1.208 283 H CA 0.531 56.565 56.048 -0.022 0.000 1.151 283 H CB -1.230 28.524 29.762 -0.014 0.000 1.505 283 H HN 0.866 nan 8.280 nan 0.000 0.429 284 I N -3.164 117.472 120.570 0.110 0.000 3.904 284 I HA 0.329 4.499 4.170 -0.000 0.000 0.333 284 I C 2.019 178.172 176.117 0.060 0.000 1.361 284 I CA 0.332 61.674 61.300 0.070 0.000 1.116 284 I CB 0.332 38.349 38.000 0.029 0.000 1.028 284 I HN 0.319 nan 8.210 nan 0.000 0.398 285 G N 1.852 110.697 108.800 0.075 0.000 2.469 285 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 285 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 285 G C 1.402 176.331 174.900 0.048 0.000 1.136 285 G CA 0.950 46.078 45.100 0.048 0.000 0.759 285 G HN 0.613 nan 8.290 nan 0.000 0.562 286 A N -0.838 122.022 122.820 0.066 0.000 2.430 286 A HA 0.359 4.679 4.320 -0.000 0.000 0.243 286 A C 1.199 178.800 177.584 0.028 0.000 1.254 286 A CA -0.085 51.977 52.037 0.042 0.000 0.914 286 A CB 0.277 19.305 19.000 0.048 0.000 0.998 286 A HN 0.219 nan 8.150 nan 0.000 0.515 287 Q N 2.029 121.847 119.800 0.030 0.000 3.027 287 Q HA 0.168 4.507 4.340 -0.000 0.000 0.260 287 Q C -0.286 175.721 176.000 0.012 0.000 1.379 287 Q CA 0.297 56.111 55.803 0.018 0.000 1.038 287 Q CB -0.380 28.370 28.738 0.020 0.000 1.578 287 Q HN 0.624 nan 8.270 nan 0.000 0.571 288 T N -3.913 110.646 114.554 0.008 0.000 2.906 288 T HA 0.359 4.709 4.350 -0.000 0.000 0.295 288 T C 0.917 175.618 174.700 0.002 0.000 1.075 288 T CA -0.944 61.158 62.100 0.004 0.000 1.005 288 T CB 2.343 71.212 68.868 0.002 0.000 1.136 288 T HN 0.224 nan 8.240 nan 0.000 0.498 289 K N 0.529 120.929 120.400 0.000 0.000 2.063 289 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 289 K C 1.626 178.224 176.600 -0.004 0.000 1.048 289 K CA 1.982 58.268 56.287 -0.001 0.000 0.928 289 K CB -0.164 32.335 32.500 -0.002 0.000 0.713 289 K HN 0.680 nan 8.250 nan 0.000 0.442 290 E N 0.399 120.596 120.200 -0.005 0.000 2.051 290 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 290 E C 1.886 178.481 176.600 -0.009 0.000 0.991 290 E CA 1.480 57.875 56.400 -0.008 0.000 0.799 290 E CB -0.291 29.404 29.700 -0.009 0.000 0.748 290 E HN 0.455 nan 8.360 nan 0.000 0.449 291 A N 0.813 123.629 122.820 -0.006 0.000 1.902 291 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 291 A C 2.057 179.639 177.584 -0.004 0.000 1.181 291 A CA 1.268 53.302 52.037 -0.006 0.000 0.623 291 A CB -0.386 18.614 19.000 -0.001 0.000 0.818 291 A HN 0.089 nan 8.150 nan 0.000 0.443 292 Q N -0.282 119.517 119.800 -0.001 0.000 2.170 292 Q HA -0.160 4.180 4.340 -0.000 0.000 0.203 292 Q C 2.017 178.015 176.000 -0.004 0.000 0.976 292 Q CA 1.787 57.590 55.803 -0.000 0.000 0.858 292 Q CB -0.346 28.393 28.738 0.001 0.000 0.907 292 Q HN 0.824 nan 8.270 nan 0.000 0.433 293 K N 0.658 121.054 120.400 -0.007 0.000 2.103 293 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 293 K C 2.001 178.593 176.600 -0.014 0.000 1.052 293 K CA 0.696 56.977 56.287 -0.010 0.000 0.945 293 K CB 0.123 32.616 32.500 -0.011 0.000 0.722 293 K HN 0.028 nan 8.250 nan 0.000 0.443 294 R N 0.301 120.792 120.500 -0.015 0.000 2.092 294 R HA -0.073 4.266 4.340 -0.000 0.000 0.231 294 R C 2.278 178.565 176.300 -0.022 0.000 1.119 294 R CA 1.170 57.257 56.100 -0.021 0.000 0.970 294 R CB -0.279 30.006 30.300 -0.024 0.000 0.864 294 R HN 0.067 nan 8.270 nan 0.000 0.440 295 V N 1.122 121.027 119.914 -0.014 0.000 2.295 295 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 295 V C 2.491 178.581 176.094 -0.007 0.000 1.049 295 V CA 2.071 64.367 62.300 -0.007 0.000 1.024 295 V CB -0.706 31.121 31.823 0.007 0.000 0.648 295 V HN 0.397 nan 8.190 nan 0.000 0.447 296 A N -0.369 122.446 122.820 -0.008 0.000 1.877 296 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 296 A C 2.167 179.742 177.584 -0.015 0.000 1.186 296 A CA 1.871 53.902 52.037 -0.010 0.000 0.620 296 A CB -0.482 18.510 19.000 -0.013 0.000 0.822 296 A HN 0.636 nan 8.150 nan 0.000 0.443 297 E N -0.587 119.602 120.200 -0.019 0.000 2.077 297 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 297 E C 2.131 178.716 176.600 -0.025 0.000 0.989 297 E CA 1.450 57.837 56.400 -0.022 0.000 0.800 297 E CB -0.304 29.383 29.700 -0.022 0.000 0.746 297 E HN 0.648 nan 8.360 nan 0.000 0.452 298 M N 0.399 119.979 119.600 -0.032 0.000 2.132 298 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 298 M C 2.389 178.665 176.300 -0.039 0.000 1.065 298 M CA 1.328 56.601 55.300 -0.045 0.000 1.122 298 M CB -0.295 32.266 32.600 -0.066 0.000 1.365 298 M HN 0.057 nan 8.290 nan 0.000 0.411 299 T N 0.063 114.603 114.554 -0.022 0.000 2.788 299 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 299 T C 1.780 176.480 174.700 -0.001 0.000 1.044 299 T CA 1.855 63.955 62.100 -0.000 0.000 1.139 299 T CB -0.354 68.527 68.868 0.021 0.000 0.867 299 T HN 0.406 nan 8.240 nan 0.000 0.454 300 T N 1.543 116.091 114.554 -0.009 0.000 2.737 300 T HA -0.119 4.230 4.350 -0.000 0.000 0.265 300 T C 2.111 176.805 174.700 -0.010 0.000 1.038 300 T CA 1.229 63.323 62.100 -0.010 0.000 1.144 300 T CB -0.290 68.568 68.868 -0.016 0.000 0.866 300 T HN 0.210 nan 8.240 nan 0.000 0.434 301 Q N 1.448 121.239 119.800 -0.015 0.000 2.119 301 Q HA -0.033 4.306 4.340 -0.000 0.000 0.201 301 Q C 2.057 178.049 176.000 -0.014 0.000 0.972 301 Q CA 1.400 57.193 55.803 -0.016 0.000 0.847 301 Q CB -0.458 28.267 28.738 -0.022 0.000 0.903 301 Q HN 0.344 nan 8.270 nan 0.000 0.433 302 N N -0.213 118.477 118.700 -0.017 0.000 2.244 302 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 302 N C 1.474 176.987 175.510 0.005 0.000 1.016 302 N CA 0.870 53.913 53.050 -0.012 0.000 0.866 302 N CB -0.291 38.182 38.487 -0.024 0.000 0.980 302 N HN 0.263 nan 8.380 nan 0.000 0.430 303 L N 1.089 122.318 121.223 0.010 0.000 2.056 303 L HA 0.021 4.360 4.340 -0.000 0.000 0.207 303 L C 1.929 178.808 176.870 0.015 0.000 1.078 303 L CA 1.276 56.127 54.840 0.018 0.000 0.749 303 L CB -0.658 41.412 42.059 0.018 0.000 0.901 303 L HN 0.081 nan 8.230 nan 0.000 0.433 304 L N -0.346 120.882 121.223 0.008 0.000 2.046 304 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 304 L C 2.365 179.239 176.870 0.007 0.000 1.077 304 L CA 1.630 56.474 54.840 0.007 0.000 0.747 304 L CB -0.734 41.326 42.059 0.001 0.000 0.896 304 L HN 0.434 nan 8.230 nan 0.000 0.432 305 N N 0.280 118.981 118.700 0.003 0.000 2.120 305 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 305 N C 1.786 177.300 175.510 0.007 0.000 1.024 305 N CA 1.514 54.565 53.050 0.002 0.000 0.852 305 N CB -0.035 38.451 38.487 -0.003 0.000 1.003 305 N HN 0.274 nan 8.380 nan 0.000 0.424 306 A N 0.267 123.094 122.820 0.011 0.000 1.933 306 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 306 A C 2.246 179.840 177.584 0.017 0.000 1.175 306 A CA 1.379 53.426 52.037 0.016 0.000 0.628 306 A CB -0.535 18.480 19.000 0.024 0.000 0.814 306 A HN 0.404 nan 8.150 nan 0.000 0.444 307 M N -0.942 118.670 119.600 0.020 0.000 2.175 307 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 307 M C 2.259 178.569 176.300 0.017 0.000 1.063 307 M CA 1.925 57.239 55.300 0.024 0.000 1.119 307 M CB -0.261 32.356 32.600 0.029 0.000 1.377 307 M HN 0.462 nan 8.290 nan 0.000 0.415 308 K N 0.460 120.867 120.400 0.012 0.000 2.057 308 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 308 K C 1.761 178.363 176.600 0.004 0.000 1.050 308 K CA 1.188 57.480 56.287 0.008 0.000 0.935 308 K CB 0.100 32.603 32.500 0.005 0.000 0.715 308 K HN 0.178 nan 8.250 nan 0.000 0.439 309 E N 0.676 120.878 120.200 0.003 0.000 2.204 309 E HA -0.154 4.195 4.350 -0.000 0.000 0.195 309 E C 1.776 178.374 176.600 -0.003 0.000 0.990 309 E CA 0.853 57.253 56.400 0.000 0.000 0.821 309 E CB 0.039 29.740 29.700 0.002 0.000 0.750 309 E HN 0.416 nan 8.360 nan 0.000 0.477 310 L N -0.487 120.735 121.223 -0.002 0.000 2.591 310 L HA 0.117 4.457 4.340 -0.000 0.000 0.228 310 L C 1.302 178.161 176.870 -0.018 0.000 1.133 310 L CA 0.398 55.231 54.840 -0.011 0.000 0.880 310 L CB -0.039 42.017 42.059 -0.005 0.000 1.033 310 L HN 0.194 nan 8.230 nan 0.000 0.450 311 G N -0.252 108.543 108.800 -0.008 0.000 2.148 311 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.254 311 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.254 311 G C 0.839 175.742 174.900 0.004 0.000 0.981 311 G CA 0.650 45.746 45.100 -0.007 0.000 0.670 311 G HN 0.313 nan 8.290 nan 0.000 0.528 312 M N -0.472 119.138 119.600 0.016 0.000 2.288 312 M HA 0.275 4.754 4.480 -0.000 0.000 0.266 312 M C 1.578 177.902 176.300 0.039 0.000 1.072 312 M CA 1.803 57.127 55.300 0.041 0.000 1.132 312 M CB -0.085 32.550 32.600 0.057 0.000 1.386 312 M HN 0.648 nan 8.290 nan 0.000 0.432 313 I N 0.000 120.586 120.570 0.026 0.000 2.984 313 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 313 I CA 0.000 61.313 61.300 0.021 0.000 1.566 313 I CB 0.000 38.012 38.000 0.021 0.000 1.214 313 I HN 0.000 nan 8.210 nan 0.000 0.494