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 6adh_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.578 174.600 -0.037 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.220 63.200 0.033 0.000 0.593 2 T N 2.341 116.883 114.554 -0.019 0.000 3.177 2 T HA -0.068 4.281 4.350 -0.001 0.000 0.439 2 T C -0.265 174.406 174.700 -0.049 0.000 0.771 2 T CA 0.672 62.756 62.100 -0.027 0.000 2.254 2 T CB -1.425 67.429 68.868 -0.024 0.000 1.667 2 T HN 1.139 nan 8.240 nan 0.000 0.619 3 A N 1.285 124.077 122.820 -0.046 0.000 2.253 3 A HA 0.774 5.093 4.320 -0.001 0.000 0.316 3 A C 1.131 178.685 177.584 -0.049 0.000 1.327 3 A CA 0.209 52.209 52.037 -0.063 0.000 0.917 3 A CB 1.125 20.092 19.000 -0.054 0.000 1.162 3 A HN 1.154 nan 8.150 nan 0.000 0.535 4 G N 1.041 109.807 108.800 -0.056 0.000 3.069 4 G HA2 0.297 4.256 3.960 -0.001 0.000 0.170 4 G HA3 0.297 4.256 3.960 -0.001 0.000 0.170 4 G C 0.038 174.909 174.900 -0.049 0.000 1.494 4 G CA 0.184 45.257 45.100 -0.045 0.000 0.737 4 G HN 0.673 nan 8.290 nan 0.000 0.992 5 K N 1.187 121.552 120.400 -0.058 0.000 2.589 5 K HA 0.421 4.740 4.320 -0.001 0.000 0.298 5 K C -0.501 176.061 176.600 -0.063 0.000 1.136 5 K CA -0.148 56.106 56.287 -0.055 0.000 1.020 5 K CB 1.607 34.084 32.500 -0.039 0.000 1.345 5 K HN 0.530 nan 8.250 nan 0.000 0.478 6 V N 3.325 123.192 119.914 -0.078 0.000 3.697 6 V HA -0.294 3.825 4.120 -0.001 0.000 0.527 6 V C -0.027 176.009 176.094 -0.098 0.000 0.682 6 V CA 0.975 63.225 62.300 -0.083 0.000 2.086 6 V CB -0.375 31.417 31.823 -0.052 0.000 2.493 6 V HN 0.863 nan 8.190 nan 0.000 0.516 7 I N 2.483 122.987 120.570 -0.110 0.000 3.191 7 I HA 0.656 4.826 4.170 -0.001 0.000 0.313 7 I C -0.456 175.626 176.117 -0.057 0.000 1.193 7 I CA -1.063 60.161 61.300 -0.128 0.000 0.968 7 I CB 2.517 40.353 38.000 -0.274 0.000 1.262 7 I HN 0.687 nan 8.210 nan 0.000 0.456 8 K N 2.777 123.163 120.400 -0.024 0.000 2.464 8 K HA 0.724 5.043 4.320 -0.001 0.000 0.253 8 K C -1.523 175.132 176.600 0.091 0.000 0.933 8 K CA -0.508 55.806 56.287 0.046 0.000 0.801 8 K CB 2.307 34.837 32.500 0.049 0.000 1.271 8 K HN 0.803 nan 8.250 nan 0.000 0.430 9 C N -1.101 118.288 119.300 0.149 0.000 3.260 9 C HA 0.472 4.931 4.460 -0.001 0.000 0.366 9 C C -1.588 173.543 174.990 0.235 0.000 1.537 9 C CA -1.305 57.836 59.018 0.205 0.000 1.160 9 C CB 0.789 28.706 27.740 0.295 0.000 1.760 9 C HN 0.723 nan 8.230 nan 0.000 0.432 10 K N 1.067 121.630 120.400 0.271 0.000 2.211 10 K HA 0.714 5.033 4.320 -0.001 0.000 0.275 10 K C -0.328 176.516 176.600 0.406 0.000 1.024 10 K CA 0.242 56.729 56.287 0.334 0.000 0.887 10 K CB 1.681 34.408 32.500 0.379 0.000 1.084 10 K HN 1.012 nan 8.250 nan 0.000 0.463 11 A N 1.597 124.669 122.820 0.421 0.000 2.449 11 A HA 0.671 4.990 4.320 -0.001 0.000 0.302 11 A C -1.141 176.684 177.584 0.401 0.000 1.048 11 A CA -0.770 51.535 52.037 0.446 0.000 0.708 11 A CB 1.712 20.881 19.000 0.281 0.000 1.274 11 A HN 0.681 nan 8.150 nan 0.000 0.410 12 A N 2.170 125.259 122.820 0.449 0.000 2.774 12 A HA 0.566 4.885 4.320 -0.001 0.000 0.326 12 A C -0.021 177.720 177.584 0.262 0.000 1.478 12 A CA -0.239 51.931 52.037 0.222 0.000 1.099 12 A CB -0.647 18.344 19.000 -0.016 0.000 1.148 12 A HN 0.914 nan 8.150 nan 0.000 0.519 13 V N 2.519 122.523 119.914 0.150 0.000 3.036 13 V HA 0.304 4.423 4.120 -0.001 0.000 0.308 13 V C 0.391 176.452 176.094 -0.054 0.000 1.070 13 V CA -0.526 61.746 62.300 -0.047 0.000 1.056 13 V CB 1.739 33.381 31.823 -0.302 0.000 1.084 13 V HN 0.713 nan 8.190 nan 0.000 0.471 14 L N 2.234 123.302 121.223 -0.259 0.000 2.480 14 L HA 0.280 4.619 4.340 -0.001 0.000 0.253 14 L C 0.000 176.722 176.870 -0.247 0.000 1.324 14 L CA -0.135 54.501 54.840 -0.341 0.000 0.916 14 L CB 0.680 42.410 42.059 -0.549 0.000 1.160 14 L HN 0.878 nan 8.230 nan 0.000 0.503 15 W N 1.837 123.053 121.300 -0.140 0.000 2.392 15 W HA -0.028 4.632 4.660 -0.001 0.000 0.279 15 W C 1.036 177.499 176.519 -0.093 0.000 1.225 15 W CA 0.562 57.856 57.345 -0.086 0.000 1.233 15 W CB 0.462 29.882 29.460 -0.066 0.000 1.122 15 W HN 0.458 nan 8.180 nan 0.000 0.561 16 E N -0.478 119.760 120.200 0.065 0.000 2.343 16 E HA 0.066 4.415 4.350 -0.001 0.000 0.278 16 E C -1.261 175.288 176.600 -0.086 0.000 0.910 16 E CA -0.649 55.753 56.400 0.003 0.000 0.757 16 E CB 1.481 31.195 29.700 0.024 0.000 1.218 16 E HN -0.213 nan 8.360 nan 0.000 0.435 17 E N 3.038 123.194 120.200 -0.073 0.000 2.415 17 E HA -0.073 4.276 4.350 -0.001 0.000 0.260 17 E C 0.207 176.760 176.600 -0.078 0.000 1.016 17 E CA 0.807 57.157 56.400 -0.084 0.000 0.924 17 E CB 0.314 29.985 29.700 -0.048 0.000 0.961 17 E HN 0.493 nan 8.360 nan 0.000 0.459 18 K N 1.675 122.013 120.400 -0.103 0.000 3.558 18 K HA -0.103 4.216 4.320 -0.001 0.000 0.262 18 K C -0.736 175.801 176.600 -0.104 0.000 0.914 18 K CA 0.621 56.860 56.287 -0.079 0.000 1.141 18 K CB -0.484 31.987 32.500 -0.049 0.000 1.243 18 K HN 0.396 nan 8.250 nan 0.000 0.598 19 K N 1.847 122.165 120.400 -0.138 0.000 2.118 19 K HA 0.501 4.820 4.320 -0.001 0.000 0.254 19 K C -2.411 174.049 176.600 -0.234 0.000 0.961 19 K CA -2.056 54.148 56.287 -0.139 0.000 0.876 19 K CB 0.425 32.868 32.500 -0.095 0.000 1.077 19 K HN -0.038 nan 8.250 nan 0.000 0.440 20 P HA 0.100 nan 4.420 nan 0.000 0.271 20 P C -0.494 176.653 177.300 -0.253 0.000 1.244 20 P CA -0.159 62.818 63.100 -0.205 0.000 0.793 20 P CB 0.194 31.837 31.700 -0.094 0.000 0.984 21 F N -0.329 119.473 119.950 -0.247 0.000 2.445 21 F HA 0.150 4.676 4.527 -0.001 0.000 0.359 21 F C 0.998 176.717 175.800 -0.135 0.000 1.101 21 F CA 0.450 58.319 58.000 -0.219 0.000 1.177 21 F CB 0.063 38.836 39.000 -0.379 0.000 1.110 21 F HN 0.019 nan 8.300 nan 0.000 0.522 22 S N 5.055 120.827 115.700 0.120 0.000 2.422 22 S HA 0.446 4.915 4.470 -0.001 0.000 0.298 22 S C 0.085 174.769 174.600 0.139 0.000 1.118 22 S CA -0.680 57.594 58.200 0.123 0.000 1.083 22 S CB 0.306 63.629 63.200 0.204 0.000 0.971 22 S HN 0.402 nan 8.310 nan 0.000 0.478 23 I N 2.618 123.223 120.570 0.059 0.000 2.278 23 I HA 0.231 4.400 4.170 -0.001 0.000 0.300 23 I C 0.600 176.792 176.117 0.125 0.000 1.174 23 I CA -0.264 61.081 61.300 0.075 0.000 1.347 23 I CB -0.370 37.593 38.000 -0.063 0.000 1.473 23 I HN 0.440 nan 8.210 nan 0.000 0.595 24 E N 4.253 124.564 120.200 0.186 0.000 2.314 24 E HA 0.218 4.567 4.350 -0.001 0.000 0.262 24 E C -0.224 176.495 176.600 0.199 0.000 1.093 24 E CA -0.465 56.054 56.400 0.199 0.000 0.908 24 E CB 0.959 30.831 29.700 0.286 0.000 1.091 24 E HN 0.528 nan 8.360 nan 0.000 0.425 25 E N 0.491 120.796 120.200 0.174 0.000 2.313 25 E HA 0.439 4.788 4.350 -0.001 0.000 0.272 25 E C -1.362 175.351 176.600 0.188 0.000 1.038 25 E CA -0.564 55.939 56.400 0.172 0.000 0.863 25 E CB 0.988 30.767 29.700 0.132 0.000 1.060 25 E HN 0.165 nan 8.360 nan 0.000 0.402 26 V N 3.718 123.751 119.914 0.198 0.000 2.808 26 V HA 0.186 4.306 4.120 -0.001 0.000 0.308 26 V C -1.185 175.021 176.094 0.186 0.000 1.099 26 V CA -0.710 61.719 62.300 0.215 0.000 0.920 26 V CB 2.005 33.988 31.823 0.267 0.000 1.014 26 V HN 0.812 nan 8.190 nan 0.000 0.425 27 E N 5.019 125.309 120.200 0.151 0.000 2.114 27 E HA 0.512 4.862 4.350 -0.001 0.000 0.266 27 E C -1.756 174.869 176.600 0.042 0.000 0.896 27 E CA -0.426 56.024 56.400 0.082 0.000 0.750 27 E CB 1.902 31.638 29.700 0.059 0.000 1.121 27 E HN 0.405 nan 8.360 nan 0.000 0.413 28 V N 3.905 123.806 119.914 -0.021 0.000 2.364 28 V HA 0.431 4.550 4.120 -0.001 0.000 0.272 28 V C 0.578 176.578 176.094 -0.157 0.000 1.036 28 V CA -0.351 61.847 62.300 -0.169 0.000 0.880 28 V CB 0.705 32.424 31.823 -0.174 0.000 0.991 28 V HN 0.816 nan 8.190 nan 0.000 0.460 29 A N 8.416 131.145 122.820 -0.152 0.000 2.272 29 A HA 0.797 5.116 4.320 -0.001 0.000 0.275 29 A C -2.356 175.163 177.584 -0.108 0.000 1.096 29 A CA -1.530 50.444 52.037 -0.105 0.000 0.822 29 A CB 0.036 18.994 19.000 -0.071 0.000 1.088 29 A HN 0.644 nan 8.150 nan 0.000 0.495 30 P HA 0.228 nan 4.420 nan 0.000 0.269 30 P C -2.589 174.675 177.300 -0.060 0.000 1.209 30 P CA -0.966 62.091 63.100 -0.072 0.000 0.776 30 P CB -0.627 31.038 31.700 -0.058 0.000 0.876 31 P HA 0.129 nan 4.420 nan 0.000 0.268 31 P C 0.212 177.494 177.300 -0.030 0.000 1.204 31 P CA 0.359 63.436 63.100 -0.039 0.000 0.768 31 P CB 0.666 32.347 31.700 -0.032 0.000 0.842 32 K N 1.633 122.021 120.400 -0.020 0.000 2.836 32 K HA 0.519 4.838 4.320 -0.001 0.000 0.300 32 K C 0.541 177.146 176.600 0.008 0.000 1.004 32 K CA -0.765 55.517 56.287 -0.007 0.000 1.140 32 K CB 0.112 32.611 32.500 -0.002 0.000 1.458 32 K HN 0.354 nan 8.250 nan 0.000 0.550 33 A N 1.445 124.284 122.820 0.032 0.000 3.092 33 A HA 0.027 4.347 4.320 -0.001 0.000 0.278 33 A C -0.388 177.315 177.584 0.199 0.000 1.956 33 A CA 0.945 53.028 52.037 0.076 0.000 1.501 33 A CB -1.179 17.879 19.000 0.097 0.000 0.977 33 A HN 0.925 nan 8.150 nan 0.000 0.607 34 H N -1.459 117.595 119.070 -0.027 0.000 4.081 34 H HA -0.091 4.465 4.556 -0.001 0.000 0.114 34 H C 0.445 175.755 175.328 -0.029 0.000 0.625 34 H CA 0.796 56.828 56.048 -0.026 0.000 0.897 34 H CB -0.962 28.783 29.762 -0.028 0.000 0.397 34 H HN 0.660 nan 8.280 nan 0.000 0.700 35 E N 1.113 121.354 120.200 0.069 0.000 2.421 35 E HA 0.396 4.745 4.350 -0.001 0.000 0.253 35 E C -0.116 176.483 176.600 -0.002 0.000 1.277 35 E CA 0.218 56.631 56.400 0.022 0.000 0.968 35 E CB 1.455 31.152 29.700 -0.005 0.000 1.040 35 E HN 0.160 nan 8.360 nan 0.000 0.512 36 V N -1.419 118.493 119.914 -0.004 0.000 2.760 36 V HA 0.506 4.626 4.120 -0.001 0.000 0.309 36 V C -0.981 175.114 176.094 0.002 0.000 1.077 36 V CA -0.926 61.371 62.300 -0.004 0.000 0.910 36 V CB 1.938 33.761 31.823 -0.001 0.000 1.008 36 V HN 0.504 nan 8.190 nan 0.000 0.424 37 R N 4.339 124.843 120.500 0.007 0.000 2.368 37 R HA 0.728 5.067 4.340 -0.001 0.000 0.302 37 R C -1.102 175.238 176.300 0.066 0.000 1.002 37 R CA -0.576 55.543 56.100 0.032 0.000 0.929 37 R CB 1.489 31.798 30.300 0.015 0.000 1.073 37 R HN 0.862 nan 8.270 nan 0.000 0.464 38 I N 3.079 123.703 120.570 0.091 0.000 2.647 38 I HA 0.298 4.467 4.170 -0.001 0.000 0.295 38 I C -0.298 175.820 176.117 0.001 0.000 1.078 38 I CA -0.940 60.384 61.300 0.039 0.000 1.048 38 I CB 2.386 40.382 38.000 -0.007 0.000 1.239 38 I HN 0.396 nan 8.210 nan 0.000 0.421 39 K N 5.798 126.076 120.400 -0.203 0.000 2.159 39 K HA 0.591 4.911 4.320 -0.001 0.000 0.266 39 K C -1.187 175.096 176.600 -0.528 0.000 0.975 39 K CA -0.667 55.159 56.287 -0.769 0.000 0.865 39 K CB 1.897 33.848 32.500 -0.916 0.000 1.087 39 K HN 0.482 nan 8.250 nan 0.000 0.446 40 M N 4.159 123.333 119.600 -0.711 0.000 2.180 40 M HA 0.075 4.555 4.480 -0.001 0.000 0.358 40 M C 0.175 176.189 176.300 -0.477 0.000 1.233 40 M CA -0.141 54.775 55.300 -0.639 0.000 1.114 40 M CB 1.657 33.589 32.600 -1.113 0.000 1.594 40 M HN 0.653 nan 8.290 nan 0.000 0.467 41 V N 2.452 122.233 119.914 -0.223 0.000 2.365 41 V HA 0.439 4.558 4.120 -0.001 0.000 0.232 41 V C 0.727 176.866 176.094 0.076 0.000 1.065 41 V CA 0.871 63.134 62.300 -0.062 0.000 1.054 41 V CB -1.064 30.734 31.823 -0.043 0.000 0.685 41 V HN 0.874 nan 8.190 nan 0.000 0.480 42 A N -0.204 122.663 122.820 0.078 0.000 2.387 42 A HA 0.842 5.162 4.320 -0.001 0.000 0.298 42 A C -0.414 177.273 177.584 0.172 0.000 1.165 42 A CA 0.041 52.177 52.037 0.164 0.000 0.814 42 A CB 1.660 20.714 19.000 0.091 0.000 1.357 42 A HN 0.553 nan 8.150 nan 0.000 0.443 43 T N -1.415 113.260 114.554 0.202 0.000 3.047 43 T HA 0.633 4.983 4.350 -0.001 0.000 0.340 43 T C -0.237 174.555 174.700 0.153 0.000 1.421 43 T CA -0.048 62.174 62.100 0.202 0.000 1.090 43 T CB 1.249 70.358 68.868 0.403 0.000 1.292 43 T HN 1.507 nan 8.240 nan 0.000 0.480 44 G N 0.870 109.720 108.800 0.084 0.000 2.454 44 G HA2 0.681 4.640 3.960 -0.001 0.000 0.329 44 G HA3 0.681 4.640 3.960 -0.001 0.000 0.329 44 G C -0.497 174.410 174.900 0.011 0.000 1.177 44 G CA -1.110 44.008 45.100 0.030 0.000 0.951 44 G HN 0.849 nan 8.290 nan 0.000 0.485 45 I N 1.440 121.967 120.570 -0.071 0.000 2.310 45 I HA 0.212 4.381 4.170 -0.001 0.000 0.287 45 I C 0.592 176.583 176.117 -0.210 0.000 1.073 45 I CA -0.547 60.626 61.300 -0.212 0.000 1.216 45 I CB 0.413 38.101 38.000 -0.521 0.000 1.415 45 I HN 0.438 nan 8.210 nan 0.000 0.480 46 C N 6.056 125.266 119.300 -0.150 0.000 2.401 46 C HA 0.386 4.845 4.460 -0.001 0.000 0.365 46 C C 2.072 177.013 174.990 -0.082 0.000 1.250 46 C CA -0.514 58.461 59.018 -0.071 0.000 2.131 46 C CB 1.491 29.237 27.740 0.009 0.000 2.445 46 C HN 0.948 nan 8.230 nan 0.000 0.550 47 R N 2.381 122.819 120.500 -0.102 0.000 2.139 47 R HA -0.084 4.255 4.340 -0.001 0.000 0.243 47 R C 2.345 178.431 176.300 -0.358 0.000 1.145 47 R CA 2.248 58.215 56.100 -0.222 0.000 0.976 47 R CB -0.569 29.588 30.300 -0.237 0.000 0.866 47 R HN 0.901 nan 8.270 nan 0.000 0.449 48 S N 0.440 116.062 115.700 -0.131 0.000 2.419 48 S HA -0.105 4.364 4.470 -0.001 0.000 0.233 48 S C 1.000 175.726 174.600 0.210 0.000 1.016 48 S CA 1.282 59.527 58.200 0.075 0.000 0.974 48 S CB -0.200 63.096 63.200 0.160 0.000 0.786 48 S HN 0.407 nan 8.310 nan 0.000 0.492 49 D N 0.723 121.250 120.400 0.211 0.000 2.312 49 D HA -0.059 4.580 4.640 -0.001 0.000 0.211 49 D C 1.387 177.920 176.300 0.388 0.000 0.964 49 D CA 0.742 54.887 54.000 0.241 0.000 0.877 49 D CB -0.091 40.877 40.800 0.280 0.000 0.924 49 D HN 0.307 nan 8.370 nan 0.000 0.515 50 D N -0.567 119.982 120.400 0.247 0.000 2.277 50 D HA -0.090 4.549 4.640 -0.001 0.000 0.209 50 D C 1.810 178.238 176.300 0.213 0.000 0.970 50 D CA 0.587 54.772 54.000 0.308 0.000 0.874 50 D CB 0.180 41.045 40.800 0.109 0.000 0.982 50 D HN 0.089 nan 8.370 nan 0.000 0.504 51 H N -0.006 119.158 119.070 0.156 0.000 2.321 51 H HA -0.028 4.527 4.556 -0.001 0.000 0.300 51 H C 2.287 177.654 175.328 0.065 0.000 1.087 51 H CA 0.860 56.970 56.048 0.104 0.000 1.319 51 H CB -0.569 29.259 29.762 0.110 0.000 1.379 51 H HN 0.017 nan 8.280 nan 0.000 0.501 52 V N 0.653 120.669 119.914 0.170 0.000 2.453 52 V HA -0.213 3.906 4.120 -0.001 0.000 0.252 52 V C 2.592 178.678 176.094 -0.014 0.000 1.068 52 V CA 1.463 63.778 62.300 0.025 0.000 1.070 52 V CB -0.525 31.187 31.823 -0.186 0.000 0.664 52 V HN 0.203 nan 8.190 nan 0.000 0.461 53 V N -0.900 119.020 119.914 0.010 0.000 2.407 53 V HA -0.163 3.956 4.120 -0.001 0.000 0.245 53 V C 2.422 178.505 176.094 -0.018 0.000 1.041 53 V CA 1.901 64.160 62.300 -0.068 0.000 1.040 53 V CB -0.553 31.235 31.823 -0.059 0.000 0.671 53 V HN 0.543 nan 8.190 nan 0.000 0.455 54 S N 0.294 116.029 115.700 0.058 0.000 2.344 54 S HA 0.045 4.514 4.470 -0.001 0.000 0.217 54 S C 1.661 176.277 174.600 0.027 0.000 1.033 54 S CA 1.739 59.974 58.200 0.059 0.000 1.017 54 S CB -0.340 62.929 63.200 0.115 0.000 0.941 54 S HN 0.918 nan 8.310 nan 0.000 0.430 55 G N -0.244 108.576 108.800 0.033 0.000 2.456 55 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.208 55 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.208 55 G C 0.651 175.560 174.900 0.015 0.000 1.004 55 G CA 0.591 45.699 45.100 0.015 0.000 0.791 55 G HN 0.598 nan 8.290 nan 0.000 0.537 56 T N -1.903 112.666 114.554 0.025 0.000 3.060 56 T HA 0.526 4.875 4.350 -0.001 0.000 0.249 56 T C 0.540 175.213 174.700 -0.044 0.000 1.079 56 T CA 0.523 62.605 62.100 -0.030 0.000 1.013 56 T CB 0.456 69.275 68.868 -0.081 0.000 0.975 56 T HN 0.791 nan 8.240 nan 0.000 0.518 57 L N 2.653 123.901 121.223 0.041 0.000 2.454 57 L HA 0.540 4.879 4.340 -0.001 0.000 0.258 57 L C -1.016 175.917 176.870 0.105 0.000 1.025 57 L CA -1.241 53.654 54.840 0.092 0.000 0.901 57 L CB 1.388 43.577 42.059 0.217 0.000 1.210 57 L HN 0.035 nan 8.230 nan 0.000 0.457 58 V N 3.220 123.174 119.914 0.066 0.000 2.304 58 V HA 0.477 4.597 4.120 -0.001 0.000 0.262 58 V C 0.669 176.797 176.094 0.056 0.000 1.061 58 V CA -0.221 62.107 62.300 0.047 0.000 0.872 58 V CB 0.497 32.331 31.823 0.018 0.000 1.077 58 V HN 0.726 nan 8.190 nan 0.000 0.480 59 T N 6.831 121.433 114.554 0.079 0.000 2.945 59 T HA 0.520 4.870 4.350 -0.001 0.000 0.286 59 T C -2.354 172.322 174.700 -0.040 0.000 1.025 59 T CA -1.077 61.059 62.100 0.061 0.000 1.039 59 T CB 1.962 70.939 68.868 0.181 0.000 1.068 59 T HN 0.432 nan 8.240 nan 0.000 0.497 60 P HA 0.380 nan 4.420 nan 0.000 0.270 60 P C -1.160 175.889 177.300 -0.419 0.000 1.223 60 P CA -0.473 62.437 63.100 -0.317 0.000 0.785 60 P CB 0.436 31.839 31.700 -0.494 0.000 0.923 61 L N 1.541 122.559 121.223 -0.341 0.000 2.327 61 L HA 0.587 4.926 4.340 -0.001 0.000 0.258 61 L C -2.271 174.586 176.870 -0.021 0.000 1.024 61 L CA -2.129 52.603 54.840 -0.181 0.000 0.825 61 L CB 0.728 42.724 42.059 -0.104 0.000 1.386 61 L HN 0.293 nan 8.230 nan 0.000 0.417 62 P HA 0.404 nan 4.420 nan 0.000 0.274 62 P C -1.275 175.916 177.300 -0.182 0.000 1.237 62 P CA -0.272 62.702 63.100 -0.210 0.000 0.793 62 P CB 1.239 32.579 31.700 -0.600 0.000 0.977 63 V N 2.348 122.110 119.914 -0.254 0.000 2.932 63 V HA 0.350 4.469 4.120 -0.001 0.000 0.307 63 V C -1.013 174.964 176.094 -0.195 0.000 1.147 63 V CA -1.086 61.107 62.300 -0.178 0.000 0.951 63 V CB 2.027 33.807 31.823 -0.072 0.000 1.031 63 V HN 0.273 nan 8.190 nan 0.000 0.426 64 I N 5.961 126.383 120.570 -0.248 0.000 2.363 64 I HA 0.399 4.568 4.170 -0.001 0.000 0.292 64 I C 1.000 177.127 176.117 0.018 0.000 1.075 64 I CA 0.418 61.639 61.300 -0.132 0.000 1.333 64 I CB 0.301 38.063 38.000 -0.397 0.000 1.415 64 I HN 0.814 nan 8.210 nan 0.000 0.502 65 A N 5.358 128.257 122.820 0.133 0.000 2.523 65 A HA 0.716 5.035 4.320 -0.001 0.000 0.251 65 A C 0.884 178.277 177.584 -0.318 0.000 1.706 65 A CA 0.357 52.306 52.037 -0.146 0.000 0.847 65 A CB -0.689 18.322 19.000 0.018 0.000 1.571 65 A HN 1.261 nan 8.150 nan 0.000 0.625 66 G N -2.542 105.837 108.800 -0.702 0.000 2.767 66 G HA2 0.197 4.157 3.960 -0.001 0.000 0.686 66 G HA3 0.197 4.157 3.960 -0.001 0.000 0.686 66 G C -0.146 174.763 174.900 0.014 0.000 1.213 66 G CA 0.627 45.179 45.100 -0.914 0.000 0.803 66 G HN 2.379 nan 8.290 nan 0.000 0.603 67 H N -0.554 118.464 119.070 -0.087 0.000 3.774 67 H HA 0.212 4.768 4.556 -0.001 0.000 0.262 67 H C 0.246 175.602 175.328 0.046 0.000 1.114 67 H CA 0.474 56.524 56.048 0.003 0.000 1.194 67 H CB 0.398 30.116 29.762 -0.072 0.000 1.536 67 H HN 0.620 nan 8.280 nan 0.000 0.860 68 E N 1.691 121.707 120.200 -0.306 0.000 2.167 68 E HA 0.630 4.979 4.350 -0.001 0.000 0.247 68 E C -1.089 175.493 176.600 -0.030 0.000 0.961 68 E CA -0.496 55.821 56.400 -0.138 0.000 0.797 68 E CB 0.484 30.038 29.700 -0.243 0.000 1.182 68 E HN 0.500 nan 8.360 nan 0.000 0.437 69 A N 2.331 125.162 122.820 0.019 0.000 2.589 69 A HA 0.786 5.105 4.320 -0.001 0.000 0.296 69 A C -1.435 176.157 177.584 0.014 0.000 1.062 69 A CA -0.341 51.711 52.037 0.025 0.000 0.686 69 A CB 1.605 20.619 19.000 0.024 0.000 1.282 69 A HN 0.514 nan 8.150 nan 0.000 0.404 70 A N 0.146 122.965 122.820 -0.001 0.000 2.356 70 A HA 1.018 5.337 4.320 -0.001 0.000 0.323 70 A C 0.282 177.838 177.584 -0.046 0.000 1.119 70 A CA -0.016 52.011 52.037 -0.017 0.000 0.790 70 A CB 1.577 20.566 19.000 -0.018 0.000 1.273 70 A HN 2.544 nan 8.150 nan 0.000 0.452 71 G N -0.668 108.100 108.800 -0.054 0.000 2.561 71 G HA2 0.592 4.551 3.960 -0.001 0.000 0.310 71 G HA3 0.592 4.551 3.960 -0.001 0.000 0.310 71 G C -1.587 173.276 174.900 -0.061 0.000 1.292 71 G CA -0.442 44.605 45.100 -0.088 0.000 0.811 71 G HN 0.900 nan 8.290 nan 0.000 0.482 72 I N -0.433 120.095 120.570 -0.071 0.000 2.865 72 I HA 0.532 4.701 4.170 -0.001 0.000 0.302 72 I C -0.078 176.024 176.117 -0.025 0.000 1.140 72 I CA -1.272 60.005 61.300 -0.038 0.000 1.021 72 I CB 2.283 40.264 38.000 -0.030 0.000 1.233 72 I HN 0.312 nan 8.210 nan 0.000 0.427 73 V N 2.574 122.485 119.914 -0.005 0.000 2.732 73 V HA 0.303 4.422 4.120 -0.001 0.000 0.297 73 V C 0.497 176.607 176.094 0.027 0.000 1.060 73 V CA -0.162 62.146 62.300 0.013 0.000 1.038 73 V CB 1.228 33.055 31.823 0.006 0.000 1.003 73 V HN 0.860 nan 8.190 nan 0.000 0.481 74 E N 1.150 121.378 120.200 0.046 0.000 3.018 74 E HA 0.224 4.574 4.350 -0.001 0.000 0.293 74 E C 0.572 177.183 176.600 0.018 0.000 0.886 74 E CA -0.117 56.315 56.400 0.054 0.000 1.132 74 E CB 0.785 30.544 29.700 0.099 0.000 2.610 74 E HN 0.639 nan 8.360 nan 0.000 0.572 75 S N 0.275 115.981 115.700 0.009 0.000 2.645 75 S HA 0.453 4.922 4.470 -0.001 0.000 0.266 75 S C -0.197 174.396 174.600 -0.011 0.000 1.258 75 S CA -0.291 57.902 58.200 -0.012 0.000 0.990 75 S CB 0.546 63.730 63.200 -0.028 0.000 0.967 75 S HN 0.232 nan 8.310 nan 0.000 0.556 76 I N 0.719 121.276 120.570 -0.022 0.000 2.753 76 I HA 0.323 4.492 4.170 -0.001 0.000 0.291 76 I C 0.472 176.564 176.117 -0.042 0.000 1.425 76 I CA -0.419 60.864 61.300 -0.028 0.000 1.039 76 I CB 1.706 39.691 38.000 -0.026 0.000 1.349 76 I HN 0.816 nan 8.210 nan 0.000 0.430 77 G N 5.393 114.161 108.800 -0.052 0.000 2.504 77 G HA2 0.404 4.363 3.960 -0.001 0.000 0.257 77 G HA3 0.404 4.363 3.960 -0.001 0.000 0.257 77 G C -0.437 174.398 174.900 -0.108 0.000 1.451 77 G CA -0.133 44.927 45.100 -0.067 0.000 1.059 77 G HN 0.614 nan 8.290 nan 0.000 0.550 78 E N -0.905 119.209 120.200 -0.144 0.000 2.195 78 E HA 0.484 4.833 4.350 -0.001 0.000 0.271 78 E C 0.116 176.478 176.600 -0.395 0.000 0.923 78 E CA -0.443 55.848 56.400 -0.182 0.000 0.790 78 E CB 1.198 30.835 29.700 -0.105 0.000 1.155 78 E HN 1.651 nan 8.360 nan 0.000 0.402 79 G N 0.876 109.480 108.800 -0.328 0.000 2.414 79 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.256 79 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.256 79 G C -0.696 173.972 174.900 -0.387 0.000 1.128 79 G CA 0.028 44.900 45.100 -0.380 0.000 0.944 79 G HN 0.463 nan 8.290 nan 0.000 0.500 80 V N -0.382 119.407 119.914 -0.208 0.000 2.808 80 V HA 0.900 5.019 4.120 -0.001 0.000 0.308 80 V C 0.335 176.392 176.094 -0.062 0.000 1.099 80 V CA 0.412 62.637 62.300 -0.124 0.000 0.920 80 V CB 2.515 34.261 31.823 -0.129 0.000 1.014 80 V HN 0.980 nan 8.190 nan 0.000 0.425 81 T N 1.520 116.055 114.554 -0.032 0.000 4.734 81 T HA 0.120 4.470 4.350 -0.001 0.000 0.261 81 T C 0.609 175.305 174.700 -0.006 0.000 0.927 81 T CA 0.539 62.628 62.100 -0.018 0.000 1.109 81 T CB -0.348 68.511 68.868 -0.016 0.000 0.866 81 T HN 0.881 nan 8.240 nan 0.000 0.473 82 T N -0.651 113.900 114.554 -0.005 0.000 3.156 82 T HA 0.458 4.807 4.350 -0.001 0.000 0.236 82 T C 0.674 175.375 174.700 0.001 0.000 0.978 82 T CA 0.787 62.889 62.100 0.003 0.000 1.240 82 T CB -0.065 68.809 68.868 0.010 0.000 0.951 82 T HN 0.696 nan 8.240 nan 0.000 0.420 83 V N 0.287 120.199 119.914 -0.003 0.000 2.482 83 V HA 0.776 4.896 4.120 -0.001 0.000 0.295 83 V C -0.851 175.238 176.094 -0.008 0.000 1.026 83 V CA -1.303 60.995 62.300 -0.003 0.000 0.856 83 V CB 1.730 33.553 31.823 -0.001 0.000 1.001 83 V HN 0.144 nan 8.190 nan 0.000 0.424 84 R N 4.463 124.958 120.500 -0.008 0.000 2.528 84 R HA 0.587 4.926 4.340 -0.001 0.000 0.271 84 R C -2.696 173.601 176.300 -0.006 0.000 1.056 84 R CA -2.573 53.521 56.100 -0.010 0.000 1.117 84 R CB 1.204 31.499 30.300 -0.009 0.000 1.085 84 R HN 0.540 nan 8.270 nan 0.000 0.530 85 P HA 0.056 nan 4.420 nan 0.000 0.264 85 P C 0.141 177.442 177.300 0.001 0.000 1.193 85 P CA 0.430 63.529 63.100 -0.001 0.000 0.763 85 P CB 0.336 32.035 31.700 -0.002 0.000 0.810 86 G N 1.365 110.167 108.800 0.004 0.000 2.255 86 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.239 86 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.239 86 G C -0.679 174.221 174.900 -0.001 0.000 1.083 86 G CA -0.432 44.670 45.100 0.003 0.000 0.826 86 G HN 0.592 nan 8.290 nan 0.000 0.493 87 D N 0.320 120.719 120.400 -0.003 0.000 2.542 87 D HA 0.353 4.992 4.640 -0.001 0.000 0.252 87 D C 0.546 176.842 176.300 -0.007 0.000 1.222 87 D CA -0.513 53.485 54.000 -0.004 0.000 0.895 87 D CB 0.795 41.593 40.800 -0.003 0.000 1.207 87 D HN 0.273 nan 8.370 nan 0.000 0.558 88 K N 1.019 121.415 120.400 -0.008 0.000 2.527 88 K HA 0.282 4.601 4.320 -0.001 0.000 0.278 88 K C -0.394 176.202 176.600 -0.007 0.000 0.981 88 K CA 0.139 56.419 56.287 -0.011 0.000 1.009 88 K CB 0.869 33.363 32.500 -0.009 0.000 0.895 88 K HN 0.161 nan 8.250 nan 0.000 0.493 89 V N 3.937 123.845 119.914 -0.010 0.000 3.012 89 V HA 0.390 4.509 4.120 -0.001 0.000 0.307 89 V C -0.714 175.379 176.094 -0.002 0.000 1.166 89 V CA -0.888 61.410 62.300 -0.004 0.000 0.974 89 V CB 2.144 33.964 31.823 -0.006 0.000 1.040 89 V HN 0.569 nan 8.190 nan 0.000 0.428 90 I N 4.651 125.227 120.570 0.009 0.000 2.411 90 I HA 0.403 4.572 4.170 -0.001 0.000 0.284 90 I C -2.501 173.631 176.117 0.024 0.000 1.012 90 I CA -2.007 59.306 61.300 0.021 0.000 1.119 90 I CB 2.342 40.365 38.000 0.038 0.000 1.261 90 I HN 0.395 nan 8.210 nan 0.000 0.448 91 P HA 0.159 nan 4.420 nan 0.000 0.267 91 P C -1.013 176.305 177.300 0.031 0.000 1.200 91 P CA 0.137 63.256 63.100 0.032 0.000 0.772 91 P CB 0.526 32.257 31.700 0.052 0.000 0.855 92 L N 2.607 123.822 121.223 -0.013 0.000 2.346 92 L HA 0.492 4.832 4.340 -0.001 0.000 0.274 92 L C 1.263 178.078 176.870 -0.091 0.000 1.007 92 L CA -0.737 54.035 54.840 -0.114 0.000 0.818 92 L CB 1.248 43.185 42.059 -0.204 0.000 1.284 92 L HN 0.363 nan 8.230 nan 0.000 0.424 93 F N -0.997 118.821 119.950 -0.220 0.000 2.714 93 F HA 0.189 4.715 4.527 -0.001 0.000 0.294 93 F C 0.993 176.676 175.800 -0.194 0.000 1.120 93 F CA -0.185 57.690 58.000 -0.208 0.000 1.398 93 F CB 0.234 39.089 39.000 -0.243 0.000 1.120 93 F HN 0.427 nan 8.300 nan 0.000 0.589 94 T N 3.241 117.382 114.554 -0.688 0.000 3.060 94 T HA 0.466 4.815 4.350 -0.001 0.000 0.367 94 T C -2.524 171.996 174.700 -0.300 0.000 1.229 94 T CA -2.401 59.447 62.100 -0.420 0.000 1.104 94 T CB 0.689 69.250 68.868 -0.513 0.000 1.083 94 T HN -0.110 nan 8.240 nan 0.000 0.524 95 P HA 0.231 nan 4.420 nan 0.000 0.300 95 P C 0.014 177.259 177.300 -0.093 0.000 1.294 95 P CA -0.251 62.769 63.100 -0.135 0.000 0.757 95 P CB 0.571 32.207 31.700 -0.106 0.000 1.377 96 Q N -2.237 117.525 119.800 -0.064 0.000 3.022 96 Q HA 0.504 4.843 4.340 -0.001 0.000 0.313 96 Q C -0.112 175.864 176.000 -0.039 0.000 1.018 96 Q CA -0.463 55.321 55.803 -0.033 0.000 0.799 96 Q CB 1.833 30.565 28.738 -0.011 0.000 1.498 96 Q HN 0.650 nan 8.270 nan 0.000 0.494 97 C N -4.714 114.571 119.300 -0.025 0.000 4.455 97 C HA 0.424 4.884 4.460 -0.001 0.000 0.439 97 C C 1.270 176.252 174.990 -0.013 0.000 0.959 97 C CA 0.314 59.314 59.018 -0.029 0.000 2.314 97 C CB -0.204 27.510 27.740 -0.043 0.000 2.819 97 C HN 1.077 nan 8.230 nan 0.000 0.375 98 G N 1.570 110.367 108.800 -0.005 0.000 2.176 98 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.253 98 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.253 98 G C 0.614 175.515 174.900 0.001 0.000 0.979 98 G CA 1.002 46.106 45.100 0.006 0.000 0.641 98 G HN 0.703 nan 8.290 nan 0.000 0.530 99 K N -0.458 119.936 120.400 -0.010 0.000 2.099 99 K HA 0.252 4.571 4.320 -0.001 0.000 0.203 99 K C 1.935 178.528 176.600 -0.012 0.000 1.047 99 K CA 1.142 57.420 56.287 -0.016 0.000 0.963 99 K CB -0.034 32.448 32.500 -0.030 0.000 0.759 99 K HN 0.792 nan 8.250 nan 0.000 0.451 100 C N 0.243 119.534 119.300 -0.015 0.000 2.335 100 C HA 0.387 4.847 4.460 -0.001 0.000 0.363 100 C C 1.658 176.652 174.990 0.006 0.000 1.198 100 C CA -1.143 57.866 59.018 -0.014 0.000 2.279 100 C CB 1.324 29.042 27.740 -0.036 0.000 2.334 100 C HN 0.545 nan 8.230 nan 0.000 0.559 101 R N 1.715 122.217 120.500 0.003 0.000 2.206 101 R HA -0.183 4.157 4.340 -0.001 0.000 0.240 101 R C 1.849 178.179 176.300 0.051 0.000 1.117 101 R CA 2.369 58.480 56.100 0.018 0.000 0.915 101 R CB -1.644 28.646 30.300 -0.016 0.000 0.888 101 R HN 0.762 nan 8.270 nan 0.000 0.432 102 V N 0.584 120.512 119.914 0.024 0.000 2.469 102 V HA -0.282 3.837 4.120 -0.001 0.000 0.251 102 V C 2.609 178.766 176.094 0.104 0.000 1.064 102 V CA 1.682 64.017 62.300 0.058 0.000 1.066 102 V CB -0.750 31.097 31.823 0.040 0.000 0.667 102 V HN 0.499 nan 8.190 nan 0.000 0.461 103 C N -0.598 118.740 119.300 0.064 0.000 2.475 103 C HA -0.007 4.452 4.460 -0.001 0.000 0.279 103 C C 2.846 177.876 174.990 0.066 0.000 1.322 103 C CA 0.846 59.899 59.018 0.057 0.000 1.734 103 C CB -0.573 27.181 27.740 0.023 0.000 2.005 103 C HN 0.526 nan 8.230 nan 0.000 0.495 104 K N -0.618 119.823 120.400 0.068 0.000 2.167 104 K HA -0.047 4.272 4.320 -0.001 0.000 0.203 104 K C 0.688 177.340 176.600 0.085 0.000 1.052 104 K CA 0.381 56.705 56.287 0.062 0.000 0.956 104 K CB -0.208 32.322 32.500 0.051 0.000 0.735 104 K HN 0.580 nan 8.250 nan 0.000 0.451 105 H N 0.742 119.823 119.070 0.018 0.000 2.886 105 H HA 0.024 4.579 4.556 -0.001 0.000 0.329 105 H C -1.973 173.371 175.328 0.026 0.000 1.044 105 H CA -1.624 54.437 56.048 0.021 0.000 1.456 105 H CB 1.199 30.975 29.762 0.022 0.000 1.464 105 H HN -0.063 nan 8.280 nan 0.000 0.573 106 P HA -0.074 nan 4.420 nan 0.000 0.230 106 P C 0.301 177.523 177.300 -0.129 0.000 1.158 106 P CA 1.069 64.063 63.100 -0.177 0.000 0.769 106 P CB 0.471 32.044 31.700 -0.212 0.000 0.807 107 E N -1.486 118.618 120.200 -0.160 0.000 2.572 107 E HA 0.226 4.575 4.350 -0.001 0.000 0.220 107 E C 0.954 177.703 176.600 0.248 0.000 0.945 107 E CA -0.160 56.273 56.400 0.055 0.000 1.070 107 E CB 0.047 29.755 29.700 0.012 0.000 1.090 107 E HN 0.043 nan 8.360 nan 0.000 0.506 108 G N 0.980 110.018 108.800 0.396 0.000 2.378 108 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.255 108 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.255 108 G C 0.433 175.434 174.900 0.168 0.000 1.270 108 G CA -0.182 45.063 45.100 0.242 0.000 0.876 108 G HN 0.157 nan 8.290 nan 0.000 0.521 109 N N 1.547 120.343 118.700 0.160 0.000 2.317 109 N HA 0.017 4.757 4.740 -0.001 0.000 0.199 109 N C -0.368 175.276 175.510 0.224 0.000 1.145 109 N CA -0.304 52.849 53.050 0.171 0.000 0.882 109 N CB 0.354 38.933 38.487 0.153 0.000 1.113 109 N HN 0.301 nan 8.380 nan 0.000 0.486 110 F N 2.777 122.736 119.950 0.015 0.000 2.567 110 F HA 0.252 4.778 4.527 -0.001 0.000 0.352 110 F C 1.631 177.419 175.800 -0.021 0.000 1.229 110 F CA -1.409 56.583 58.000 -0.013 0.000 1.228 110 F CB -0.846 38.146 39.000 -0.012 0.000 1.568 110 F HN 0.103 nan 8.300 nan 0.000 0.634 111 C N 4.780 124.076 119.300 -0.007 0.000 2.303 111 C HA -0.232 4.228 4.460 -0.001 0.000 0.273 111 C C 2.220 177.127 174.990 -0.139 0.000 1.154 111 C CA 2.101 61.075 59.018 -0.072 0.000 1.784 111 C CB -1.054 26.627 27.740 -0.099 0.000 1.993 111 C HN 0.929 nan 8.230 nan 0.000 0.430 112 L N -1.754 119.311 121.223 -0.264 0.000 3.933 112 L HA -0.015 4.324 4.340 -0.001 0.000 0.390 112 L C -0.133 176.625 176.870 -0.188 0.000 1.067 112 L CA 0.901 55.584 54.840 -0.262 0.000 1.133 112 L CB -1.850 40.110 42.059 -0.166 0.000 2.004 112 L HN 0.539 nan 8.230 nan 0.000 0.535 113 K N 1.498 121.784 120.400 -0.191 0.000 3.350 113 K HA 0.374 4.693 4.320 -0.001 0.000 0.181 113 K C -0.339 176.165 176.600 -0.160 0.000 1.064 113 K CA 0.336 56.536 56.287 -0.144 0.000 0.839 113 K CB 0.461 32.896 32.500 -0.108 0.000 0.819 113 K HN 0.783 nan 8.250 nan 0.000 0.523 114 N N -1.994 116.578 118.700 -0.214 0.000 2.545 114 N HA 0.320 5.059 4.740 -0.001 0.000 0.289 114 N C -0.428 174.997 175.510 -0.142 0.000 1.279 114 N CA -0.639 52.289 53.050 -0.202 0.000 0.824 114 N CB 1.746 40.036 38.487 -0.328 0.000 1.395 114 N HN -0.231 nan 8.380 nan 0.000 0.526 115 D N -1.120 119.225 120.400 -0.091 0.000 2.599 115 D HA 0.155 4.794 4.640 -0.001 0.000 0.249 115 D C 0.145 176.429 176.300 -0.027 0.000 1.313 115 D CA -0.200 53.770 54.000 -0.051 0.000 0.815 115 D CB 0.420 41.200 40.800 -0.033 0.000 1.077 115 D HN 0.498 nan 8.370 nan 0.000 0.492 116 L N -0.725 120.506 121.223 0.014 0.000 2.515 116 L HA 0.317 4.656 4.340 -0.001 0.000 0.223 116 L C 1.705 178.656 176.870 0.134 0.000 1.079 116 L CA 0.925 55.812 54.840 0.079 0.000 0.857 116 L CB -0.097 42.062 42.059 0.167 0.000 1.050 116 L HN -0.007 nan 8.230 nan 0.000 0.476 117 S N -0.201 115.577 115.700 0.129 0.000 2.395 117 S HA 0.089 4.558 4.470 -0.001 0.000 0.225 117 S C 1.150 175.782 174.600 0.053 0.000 1.027 117 S CA 0.644 58.924 58.200 0.134 0.000 0.965 117 S CB -0.172 63.071 63.200 0.071 0.000 0.812 117 S HN 0.409 nan 8.310 nan 0.000 0.482 118 M N 2.433 122.042 119.600 0.016 0.000 2.850 118 M HA 0.366 4.846 4.480 -0.001 0.000 0.288 118 M C -2.897 173.409 176.300 0.010 0.000 1.450 118 M CA -1.711 53.594 55.300 0.009 0.000 0.555 118 M CB 1.926 34.522 32.600 -0.007 0.000 1.507 118 M HN 0.083 nan 8.290 nan 0.000 0.415 119 P HA 0.025 nan 4.420 nan 0.000 0.264 119 P C -0.031 177.287 177.300 0.030 0.000 1.183 119 P CA 0.414 63.530 63.100 0.026 0.000 0.763 119 P CB 0.875 32.601 31.700 0.043 0.000 0.807 120 R N 2.049 122.579 120.500 0.051 0.000 2.310 120 R HA 0.271 4.610 4.340 -0.001 0.000 0.199 120 R C 1.410 177.815 176.300 0.174 0.000 0.891 120 R CA 0.963 57.111 56.100 0.080 0.000 1.060 120 R CB 0.079 30.415 30.300 0.060 0.000 1.188 120 R HN 0.675 nan 8.270 nan 0.000 0.607 121 G N 0.581 109.522 108.800 0.235 0.000 2.213 121 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.226 121 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.226 121 G C 0.369 175.505 174.900 0.392 0.000 0.992 121 G CA 0.509 45.944 45.100 0.558 0.000 0.632 121 G HN 0.902 nan 8.290 nan 0.000 0.511 122 T N -2.134 112.554 114.554 0.222 0.000 0.541 122 T HA 0.055 4.405 4.350 -0.001 0.000 0.774 122 T C 0.169 174.898 174.700 0.049 0.000 0.992 122 T CA 1.716 63.879 62.100 0.104 0.000 4.077 122 T CB -1.048 67.857 68.868 0.062 0.000 2.303 122 T HN 2.308 nan 8.240 nan 0.000 0.398 123 M N -0.055 119.506 119.600 -0.064 0.000 4.042 123 M HA -0.105 4.374 4.480 -0.001 0.000 0.157 123 M C 1.165 177.424 176.300 -0.067 0.000 1.531 123 M CA 0.876 56.097 55.300 -0.131 0.000 1.096 123 M CB -1.592 30.894 32.600 -0.189 0.000 1.346 123 M HN 1.012 nan 8.290 nan 0.000 0.196 124 Q N 1.734 121.489 119.800 -0.074 0.000 2.188 124 Q HA -0.288 4.051 4.340 -0.001 0.000 0.217 124 Q C 0.813 176.784 176.000 -0.049 0.000 1.018 124 Q CA 3.060 58.826 55.803 -0.063 0.000 0.910 124 Q CB 0.079 28.772 28.738 -0.075 0.000 0.979 124 Q HN 0.760 nan 8.270 nan 0.000 0.413 125 D N -1.763 118.609 120.400 -0.047 0.000 2.203 125 D HA -0.122 4.518 4.640 -0.001 0.000 0.199 125 D C 0.911 177.200 176.300 -0.018 0.000 0.997 125 D CA 1.676 55.657 54.000 -0.031 0.000 0.863 125 D CB -0.229 40.556 40.800 -0.025 0.000 0.928 125 D HN 0.618 nan 8.370 nan 0.000 0.458 126 G N -0.550 108.242 108.800 -0.014 0.000 2.173 126 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.174 126 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.174 126 G C 0.146 175.057 174.900 0.018 0.000 1.025 126 G CA 0.155 45.258 45.100 0.005 0.000 0.706 126 G HN 0.496 nan 8.290 nan 0.000 0.499 127 T N -3.666 110.898 114.554 0.017 0.000 2.843 127 T HA 0.766 5.115 4.350 -0.001 0.000 0.302 127 T C 1.030 175.785 174.700 0.093 0.000 1.232 127 T CA 0.646 62.768 62.100 0.036 0.000 1.009 127 T CB 1.533 70.412 68.868 0.019 0.000 1.254 127 T HN 1.094 nan 8.240 nan 0.000 0.504 128 S N 0.762 116.515 115.700 0.088 0.000 2.180 128 S HA -0.394 4.075 4.470 -0.001 0.000 0.422 128 S C 1.591 176.335 174.600 0.240 0.000 1.021 128 S CA 3.130 61.392 58.200 0.104 0.000 2.417 128 S CB -0.884 62.347 63.200 0.053 0.000 1.807 128 S HN 1.146 nan 8.310 nan 0.000 0.507 129 R N -0.969 119.632 120.500 0.169 0.000 3.973 129 R HA -0.158 4.181 4.340 -0.001 0.000 0.322 129 R C -0.926 175.180 176.300 -0.324 0.000 1.238 129 R CA 1.545 57.677 56.100 0.054 0.000 0.937 129 R CB -1.541 28.934 30.300 0.291 0.000 1.340 129 R HN 0.433 nan 8.270 nan 0.000 0.552 130 F N -2.810 117.116 119.950 -0.039 0.000 2.669 130 F HA 0.303 4.830 4.527 -0.001 0.000 0.315 130 F C -0.255 175.505 175.800 -0.068 0.000 1.109 130 F CA -0.580 57.362 58.000 -0.097 0.000 1.028 130 F CB 2.477 41.329 39.000 -0.246 0.000 1.287 130 F HN -0.215 nan 8.300 nan 0.000 0.452 131 T N 2.203 116.877 114.554 0.199 0.000 3.422 131 T HA 0.170 4.519 4.350 -0.001 0.000 0.327 131 T C -1.685 173.107 174.700 0.154 0.000 0.840 131 T CA -0.277 61.899 62.100 0.127 0.000 1.126 131 T CB 0.281 69.202 68.868 0.089 0.000 1.008 131 T HN 0.757 nan 8.240 nan 0.000 0.485 132 C N 6.920 126.315 119.300 0.158 0.000 2.158 132 C HA 0.872 5.332 4.460 -0.001 0.000 0.350 132 C C 0.779 175.980 174.990 0.352 0.000 1.064 132 C CA 0.278 59.445 59.018 0.248 0.000 1.507 132 C CB -1.954 25.942 27.740 0.261 0.000 1.934 132 C HN 1.181 nan 8.230 nan 0.000 0.479 133 R N 2.644 123.283 120.500 0.232 0.000 4.129 133 R HA -0.015 4.324 4.340 -0.001 0.000 0.108 133 R C 0.880 177.256 176.300 0.127 0.000 0.250 133 R CA 1.244 57.446 56.100 0.170 0.000 0.592 133 R CB -1.697 28.716 30.300 0.190 0.000 1.006 133 R HN 0.778 nan 8.270 nan 0.000 0.554 134 G N 1.067 109.935 108.800 0.114 0.000 3.324 134 G HA2 0.247 4.207 3.960 -0.001 0.000 0.251 134 G HA3 0.247 4.207 3.960 -0.001 0.000 0.251 134 G C -0.735 174.222 174.900 0.094 0.000 1.072 134 G CA -0.229 44.922 45.100 0.085 0.000 0.787 134 G HN 0.078 nan 8.290 nan 0.000 0.537 135 K N 2.141 122.624 120.400 0.139 0.000 2.240 135 K HA 0.337 4.657 4.320 -0.001 0.000 0.271 135 K C -2.927 173.738 176.600 0.109 0.000 1.018 135 K CA -2.035 54.342 56.287 0.150 0.000 0.874 135 K CB 2.198 34.860 32.500 0.271 0.000 1.098 135 K HN -0.060 nan 8.250 nan 0.000 0.458 136 P HA 0.124 nan 4.420 nan 0.000 0.271 136 P C -0.250 177.018 177.300 -0.054 0.000 1.226 136 P CA -0.134 62.971 63.100 0.009 0.000 0.765 136 P CB 0.411 32.094 31.700 -0.028 0.000 0.835 137 I N 3.480 124.023 120.570 -0.045 0.000 2.437 137 I HA 0.258 4.428 4.170 -0.001 0.000 0.298 137 I C 1.121 177.141 176.117 -0.162 0.000 0.984 137 I CA -0.796 60.408 61.300 -0.159 0.000 1.214 137 I CB 0.284 38.129 38.000 -0.259 0.000 1.365 137 I HN 0.427 nan 8.210 nan 0.000 0.469 138 H N 4.460 123.433 119.070 -0.161 0.000 2.679 138 H HA 0.221 4.776 4.556 -0.001 0.000 0.369 138 H C -0.101 175.137 175.328 -0.150 0.000 1.178 138 H CA 0.316 56.323 56.048 -0.070 0.000 1.419 138 H CB 0.610 30.352 29.762 -0.033 0.000 1.458 138 H HN 0.383 nan 8.280 nan 0.000 0.605 139 H N 1.594 120.824 119.070 0.267 0.000 2.463 139 H HA 0.099 4.654 4.556 -0.001 0.000 0.332 139 H C -0.852 174.621 175.328 0.241 0.000 1.127 139 H CA -0.432 55.762 56.048 0.243 0.000 1.238 139 H CB 1.220 31.142 29.762 0.266 0.000 1.478 139 H HN 0.460 nan 8.280 nan 0.000 0.499 140 F N 4.967 125.008 119.950 0.152 0.000 2.334 140 F HA 0.193 4.719 4.527 -0.001 0.000 0.367 140 F C -0.640 175.222 175.800 0.103 0.000 1.115 140 F CA -0.577 57.476 58.000 0.088 0.000 1.116 140 F CB 0.042 39.064 39.000 0.037 0.000 1.230 140 F HN 0.398 nan 8.300 nan 0.000 0.484 141 L N 3.474 124.557 121.223 -0.233 0.000 1.587 141 L HA -0.206 4.133 4.340 -0.001 0.000 0.352 141 L C 1.327 178.195 176.870 -0.004 0.000 1.064 141 L CA 0.935 55.659 54.840 -0.192 0.000 1.224 141 L CB -1.243 40.636 42.059 -0.299 0.000 0.539 141 L HN 0.772 nan 8.230 nan 0.000 0.241 142 G N -1.187 107.608 108.800 -0.009 0.000 3.318 142 G HA2 0.305 4.264 3.960 -0.001 0.000 0.230 142 G HA3 0.305 4.264 3.960 -0.001 0.000 0.230 142 G C 0.757 175.687 174.900 0.050 0.000 1.317 142 G CA 0.845 45.943 45.100 -0.003 0.000 1.197 142 G HN 0.915 nan 8.290 nan 0.000 0.514 143 T N -3.155 111.476 114.554 0.129 0.000 3.426 143 T HA 0.257 4.607 4.350 -0.001 0.000 0.195 143 T C 0.882 175.756 174.700 0.290 0.000 0.963 143 T CA 0.507 62.711 62.100 0.174 0.000 1.154 143 T CB 0.220 69.174 68.868 0.143 0.000 1.377 143 T HN 0.324 nan 8.240 nan 0.000 0.342 144 S N 2.070 117.935 115.700 0.276 0.000 3.530 144 S HA -0.119 4.350 4.470 -0.001 0.000 0.472 144 S C 0.712 175.429 174.600 0.196 0.000 0.818 144 S CA 0.607 58.944 58.200 0.229 0.000 1.367 144 S CB -1.761 61.554 63.200 0.193 0.000 0.912 144 S HN 1.112 nan 8.310 nan 0.000 0.672 145 T N -1.861 112.746 114.554 0.090 0.000 3.235 145 T HA 0.327 4.676 4.350 -0.001 0.000 0.251 145 T C 0.362 175.213 174.700 0.252 0.000 1.060 145 T CA -0.183 61.972 62.100 0.091 0.000 0.949 145 T CB -0.506 68.383 68.868 0.035 0.000 1.020 145 T HN 0.598 nan 8.240 nan 0.000 0.564 146 F N 2.702 122.791 119.950 0.231 0.000 2.819 146 F HA 0.337 4.863 4.527 -0.001 0.000 0.294 146 F C 1.050 177.102 175.800 0.421 0.000 1.166 146 F CA -1.102 57.126 58.000 0.380 0.000 1.374 146 F CB 0.277 39.449 39.000 0.286 0.000 0.956 146 F HN 0.363 nan 8.300 nan 0.000 0.509 147 S N -1.592 114.346 115.700 0.397 0.000 2.632 147 S HA 0.268 4.737 4.470 -0.001 0.000 0.289 147 S C 0.358 174.900 174.600 -0.096 0.000 1.115 147 S CA -0.729 57.631 58.200 0.267 0.000 0.889 147 S CB 2.228 65.644 63.200 0.360 0.000 1.116 147 S HN 0.196 nan 8.310 nan 0.000 0.486 148 Q N -0.332 119.438 119.800 -0.051 0.000 2.124 148 Q HA 0.120 4.459 4.340 -0.001 0.000 0.202 148 Q C -0.842 174.820 176.000 -0.563 0.000 0.977 148 Q CA 1.627 57.212 55.803 -0.363 0.000 0.850 148 Q CB -0.054 28.709 28.738 0.041 0.000 0.901 148 Q HN 0.706 nan 8.270 nan 0.000 0.429 149 Y N -1.963 118.265 120.300 -0.120 0.000 2.492 149 Y HA 0.462 5.011 4.550 -0.001 0.000 0.346 149 Y C -0.381 175.528 175.900 0.015 0.000 0.997 149 Y CA -0.797 57.253 58.100 -0.083 0.000 1.025 149 Y CB 2.517 40.944 38.460 -0.055 0.000 1.263 149 Y HN -0.326 nan 8.280 nan 0.000 0.454 150 T N 1.660 116.315 114.554 0.168 0.000 2.883 150 T HA 0.593 4.942 4.350 -0.001 0.000 0.301 150 T C -2.033 172.712 174.700 0.073 0.000 1.158 150 T CA -0.656 61.544 62.100 0.167 0.000 1.007 150 T CB 1.473 70.521 68.868 0.300 0.000 1.186 150 T HN 0.520 nan 8.240 nan 0.000 0.499 151 V N 5.990 125.916 119.914 0.021 0.000 2.340 151 V HA 0.691 4.810 4.120 -0.001 0.000 0.277 151 V C 0.187 176.290 176.094 0.015 0.000 1.017 151 V CA -0.318 61.981 62.300 -0.001 0.000 0.820 151 V CB 0.373 32.157 31.823 -0.064 0.000 1.028 151 V HN 0.857 nan 8.190 nan 0.000 0.436 152 V N 3.443 123.372 119.914 0.025 0.000 3.751 152 V HA 0.615 4.734 4.120 -0.001 0.000 0.274 152 V C 0.045 176.122 176.094 -0.028 0.000 0.960 152 V CA -0.318 61.986 62.300 0.006 0.000 0.960 152 V CB 0.645 32.481 31.823 0.022 0.000 1.244 152 V HN 0.764 nan 8.190 nan 0.000 0.417 153 D N 0.347 120.728 120.400 -0.032 0.000 2.344 153 D HA 0.197 4.836 4.640 -0.001 0.000 0.239 153 D C 0.763 177.058 176.300 -0.010 0.000 1.064 153 D CA -0.141 53.841 54.000 -0.030 0.000 0.829 153 D CB 1.869 42.636 40.800 -0.055 0.000 1.129 153 D HN 0.858 nan 8.370 nan 0.000 0.506 154 E N 2.638 122.847 120.200 0.016 0.000 2.301 154 E HA -0.225 4.124 4.350 -0.001 0.000 0.202 154 E C 1.391 177.999 176.600 0.014 0.000 1.017 154 E CA 0.792 57.209 56.400 0.027 0.000 0.831 154 E CB 0.187 29.930 29.700 0.071 0.000 0.742 154 E HN 0.588 nan 8.360 nan 0.000 0.491 155 I N 0.461 121.028 120.570 -0.004 0.000 2.500 155 I HA -0.111 4.059 4.170 -0.001 0.000 0.252 155 I C 0.308 176.403 176.117 -0.036 0.000 1.142 155 I CA 1.083 62.370 61.300 -0.023 0.000 1.451 155 I CB 0.109 38.083 38.000 -0.043 0.000 1.093 155 I HN -0.021 nan 8.210 nan 0.000 0.430 156 S N 1.797 117.474 115.700 -0.039 0.000 2.497 156 S HA 0.562 5.032 4.470 -0.001 0.000 0.176 156 S C -0.331 174.252 174.600 -0.029 0.000 1.445 156 S CA -0.514 57.655 58.200 -0.051 0.000 1.092 156 S CB 0.615 63.781 63.200 -0.056 0.000 1.216 156 S HN 0.253 nan 8.310 nan 0.000 0.486 157 V N -0.485 119.417 119.914 -0.021 0.000 3.300 157 V HA 0.918 5.038 4.120 -0.001 0.000 0.289 157 V C -1.978 174.115 176.094 -0.001 0.000 1.533 157 V CA -0.264 62.033 62.300 -0.006 0.000 1.059 157 V CB 1.706 33.529 31.823 0.000 0.000 1.161 157 V HN 1.101 nan 8.190 nan 0.000 0.462 158 A N 3.224 126.048 122.820 0.006 0.000 2.530 158 A HA 0.609 4.928 4.320 -0.001 0.000 0.297 158 A C -1.009 176.581 177.584 0.010 0.000 1.059 158 A CA -0.395 51.648 52.037 0.011 0.000 0.782 158 A CB 1.456 20.467 19.000 0.019 0.000 1.301 158 A HN 1.046 nan 8.150 nan 0.000 0.394 159 K N 2.021 122.427 120.400 0.009 0.000 2.401 159 K HA 0.559 4.878 4.320 -0.001 0.000 0.278 159 K C -0.963 175.642 176.600 0.009 0.000 1.018 159 K CA 0.319 56.610 56.287 0.007 0.000 0.981 159 K CB 0.285 32.788 32.500 0.006 0.000 0.933 159 K HN 0.602 nan 8.250 nan 0.000 0.477 160 I N 2.000 122.574 120.570 0.006 0.000 3.095 160 I HA -0.014 4.155 4.170 -0.001 0.000 0.310 160 I C 0.478 176.598 176.117 0.006 0.000 1.196 160 I CA -0.526 60.778 61.300 0.007 0.000 0.985 160 I CB 1.895 39.898 38.000 0.006 0.000 1.250 160 I HN 0.699 nan 8.210 nan 0.000 0.446 161 D N 2.953 123.357 120.400 0.008 0.000 3.136 161 D HA -0.334 4.305 4.640 -0.001 0.000 0.204 161 D C 1.470 177.773 176.300 0.004 0.000 1.115 161 D CA 1.972 55.976 54.000 0.007 0.000 1.010 161 D CB 0.135 40.943 40.800 0.013 0.000 0.834 161 D HN 0.730 nan 8.370 nan 0.000 0.490 162 A N -1.360 121.462 122.820 0.003 0.000 1.467 162 A HA -0.318 4.001 4.320 -0.001 0.000 0.224 162 A C 1.539 179.124 177.584 0.002 0.000 0.387 162 A CA 2.112 54.150 52.037 0.001 0.000 1.098 162 A CB -1.991 17.009 19.000 -0.000 0.000 1.464 162 A HN 1.058 nan 8.150 nan 0.000 0.719 163 A N -0.312 122.510 122.820 0.003 0.000 3.293 163 A HA 0.653 4.973 4.320 -0.001 0.000 0.282 163 A C 0.247 177.839 177.584 0.014 0.000 1.394 163 A CA 1.058 53.098 52.037 0.004 0.000 1.118 163 A CB -0.330 18.668 19.000 -0.003 0.000 1.133 163 A HN 1.189 nan 8.150 nan 0.000 0.627 164 S N 1.772 117.484 115.700 0.020 0.000 2.552 164 S HA 0.564 5.034 4.470 -0.001 0.000 0.314 164 S C -2.895 171.727 174.600 0.036 0.000 1.099 164 S CA -1.310 56.913 58.200 0.038 0.000 1.070 164 S CB 1.079 64.292 63.200 0.022 0.000 0.998 164 S HN 0.330 nan 8.310 nan 0.000 0.474 165 P HA 0.117 nan 4.420 nan 0.000 0.263 165 P C 0.080 177.374 177.300 -0.010 0.000 1.276 165 P CA -0.007 63.120 63.100 0.045 0.000 0.986 165 P CB -0.118 31.647 31.700 0.109 0.000 1.105 166 L N 2.224 123.441 121.223 -0.009 0.000 2.798 166 L HA -0.012 4.328 4.340 -0.001 0.000 0.254 166 L C 0.722 177.586 176.870 -0.010 0.000 1.176 166 L CA 0.945 55.774 54.840 -0.019 0.000 0.991 166 L CB -0.875 41.176 42.059 -0.013 0.000 1.225 166 L HN 0.314 nan 8.230 nan 0.000 0.420 167 E N -1.473 118.718 120.200 -0.015 0.000 2.702 167 E HA 0.048 4.397 4.350 -0.001 0.000 0.225 167 E C 1.044 177.627 176.600 -0.028 0.000 0.942 167 E CA -0.016 56.383 56.400 -0.001 0.000 1.210 167 E CB 0.628 30.339 29.700 0.018 0.000 1.143 167 E HN 0.051 nan 8.360 nan 0.000 0.544 168 K N -0.520 119.830 120.400 -0.083 0.000 2.491 168 K HA 0.272 4.592 4.320 -0.001 0.000 0.211 168 K C 0.455 176.819 176.600 -0.394 0.000 1.210 168 K CA 0.191 56.364 56.287 -0.190 0.000 1.003 168 K CB 1.560 33.973 32.500 -0.145 0.000 1.009 168 K HN -0.115 nan 8.250 nan 0.000 0.577 169 V N 0.950 120.693 119.914 -0.285 0.000 3.159 169 V HA -0.020 4.099 4.120 -0.001 0.000 0.333 169 V C 0.960 176.984 176.094 -0.116 0.000 1.424 169 V CA 0.051 62.177 62.300 -0.290 0.000 1.125 169 V CB 0.252 31.905 31.823 -0.282 0.000 1.075 169 V HN 0.516 nan 8.190 nan 0.000 0.482 170 C N -1.828 117.429 119.300 -0.072 0.000 2.594 170 C HA 0.203 4.662 4.460 -0.001 0.000 0.265 170 C C 1.926 176.924 174.990 0.013 0.000 1.351 170 C CA -0.012 59.000 59.018 -0.011 0.000 1.744 170 C CB -0.962 26.782 27.740 0.006 0.000 1.890 170 C HN 0.435 nan 8.230 nan 0.000 0.551 171 L N 0.592 121.805 121.223 -0.016 0.000 2.591 171 L HA 0.350 4.689 4.340 -0.001 0.000 0.228 171 L C 1.986 178.913 176.870 0.095 0.000 1.133 171 L CA 0.887 55.742 54.840 0.024 0.000 0.880 171 L CB -0.226 41.816 42.059 -0.027 0.000 1.033 171 L HN 0.314 nan 8.230 nan 0.000 0.450 172 I N -1.030 119.585 120.570 0.074 0.000 3.875 172 I HA 0.111 4.280 4.170 -0.001 0.000 0.329 172 I C 1.809 178.086 176.117 0.267 0.000 1.295 172 I CA 0.610 62.001 61.300 0.152 0.000 1.129 172 I CB -0.666 37.372 38.000 0.063 0.000 1.008 172 I HN 0.260 nan 8.210 nan 0.000 0.413 173 G N -0.670 108.294 108.800 0.273 0.000 2.744 173 G HA2 0.062 4.021 3.960 -0.001 0.000 0.211 173 G HA3 0.062 4.021 3.960 -0.001 0.000 0.211 173 G C 0.851 176.117 174.900 0.610 0.000 1.146 173 G CA 0.402 45.717 45.100 0.359 0.000 0.787 173 G HN 0.428 nan 8.290 nan 0.000 0.534 174 C N -3.029 116.591 119.300 0.535 0.000 3.755 174 C HA 0.468 4.927 4.460 -0.001 0.000 0.144 174 C C 2.634 177.829 174.990 0.342 0.000 3.662 174 C CA 1.243 60.619 59.018 0.596 0.000 1.099 174 C CB -0.232 27.797 27.740 0.482 0.000 3.107 174 C HN 0.616 nan 8.230 nan 0.000 0.499 175 G N 1.329 110.270 108.800 0.235 0.000 3.550 175 G HA2 -0.472 3.487 3.960 -0.001 0.000 0.327 175 G HA3 -0.472 3.487 3.960 -0.001 0.000 0.327 175 G C 1.117 176.111 174.900 0.157 0.000 1.344 175 G CA 2.262 47.460 45.100 0.163 0.000 1.399 175 G HN 0.882 nan 8.290 nan 0.000 1.219 176 F N 1.572 121.529 119.950 0.013 0.000 2.149 176 F HA 0.088 4.614 4.527 -0.001 0.000 0.294 176 F C 3.062 178.819 175.800 -0.071 0.000 1.095 176 F CA 1.966 59.919 58.000 -0.079 0.000 1.276 176 F CB -0.238 38.655 39.000 -0.179 0.000 1.023 176 F HN 0.217 nan 8.300 nan 0.000 0.480 177 S N -0.047 115.628 115.700 -0.040 0.000 2.351 177 S HA -0.283 4.186 4.470 -0.001 0.000 0.220 177 S C 2.181 176.719 174.600 -0.103 0.000 1.035 177 S CA 2.311 60.414 58.200 -0.162 0.000 1.031 177 S CB -1.058 61.928 63.200 -0.356 0.000 0.928 177 S HN 0.709 nan 8.310 nan 0.000 0.433 178 T N 0.532 115.058 114.554 -0.047 0.000 2.720 178 T HA -0.070 4.279 4.350 -0.001 0.000 0.268 178 T C 1.968 176.646 174.700 -0.036 0.000 1.037 178 T CA 1.760 63.875 62.100 0.026 0.000 1.144 178 T CB -1.160 67.829 68.868 0.201 0.000 0.864 178 T HN 0.374 nan 8.240 nan 0.000 0.444 179 G N -0.188 108.568 108.800 -0.073 0.000 2.491 179 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 179 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 179 G C 1.433 176.214 174.900 -0.199 0.000 1.180 179 G CA 1.036 46.063 45.100 -0.123 0.000 0.774 179 G HN 0.642 nan 8.290 nan 0.000 0.562 180 Y N 1.629 121.640 120.300 -0.482 0.000 2.365 180 Y HA 0.204 4.754 4.550 -0.001 0.000 0.293 180 Y C 2.726 178.417 175.900 -0.349 0.000 1.119 180 Y CA 1.091 58.877 58.100 -0.523 0.000 1.203 180 Y CB -0.136 37.673 38.460 -1.086 0.000 1.026 180 Y HN 0.140 nan 8.280 nan 0.000 0.549 181 G N -1.166 107.539 108.800 -0.157 0.000 2.422 181 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.218 181 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.218 181 G C 1.609 176.252 174.900 -0.428 0.000 1.140 181 G CA 0.955 45.736 45.100 -0.531 0.000 0.775 181 G HN 0.376 nan 8.290 nan 0.000 0.545 182 S N 0.204 115.779 115.700 -0.209 0.000 2.603 182 S HA 0.370 4.839 4.470 -0.001 0.000 0.220 182 S C 1.949 176.593 174.600 0.074 0.000 0.967 182 S CA 0.596 58.764 58.200 -0.054 0.000 0.920 182 S CB 0.305 63.542 63.200 0.062 0.000 0.773 182 S HN 0.570 nan 8.310 nan 0.000 0.529 183 A N -0.022 122.752 122.820 -0.077 0.000 2.226 183 A HA 0.413 4.732 4.320 -0.001 0.000 0.207 183 A C 1.426 178.911 177.584 -0.165 0.000 1.293 183 A CA 0.068 52.127 52.037 0.036 0.000 0.968 183 A CB 0.465 19.308 19.000 -0.262 0.000 1.044 183 A HN 0.322 nan 8.150 nan 0.000 0.493 184 V N -1.072 118.654 119.914 -0.314 0.000 3.612 184 V HA 0.229 4.348 4.120 -0.001 0.000 0.268 184 V C 1.728 177.641 176.094 -0.302 0.000 1.365 184 V CA 1.045 63.132 62.300 -0.355 0.000 1.044 184 V CB 0.436 31.926 31.823 -0.555 0.000 0.820 184 V HN 0.415 nan 8.190 nan 0.000 0.444 185 K N 0.352 120.546 120.400 -0.343 0.000 2.362 185 K HA 0.140 4.459 4.320 -0.001 0.000 0.203 185 K C 1.930 178.409 176.600 -0.202 0.000 1.198 185 K CA 1.293 57.388 56.287 -0.320 0.000 0.908 185 K CB 1.188 33.349 32.500 -0.565 0.000 1.236 185 K HN 0.281 nan 8.250 nan 0.000 0.487 186 V N -1.293 118.514 119.914 -0.178 0.000 2.992 186 V HA 0.232 4.351 4.120 -0.001 0.000 0.250 186 V C 1.636 177.711 176.094 -0.031 0.000 1.090 186 V CA 1.365 63.612 62.300 -0.088 0.000 1.101 186 V CB 0.511 32.290 31.823 -0.075 0.000 0.743 186 V HN 0.190 nan 8.190 nan 0.000 0.468 187 A N -0.399 122.412 122.820 -0.016 0.000 1.997 187 A HA 0.258 4.577 4.320 -0.001 0.000 0.212 187 A C 1.277 178.889 177.584 0.048 0.000 1.178 187 A CA 0.606 52.662 52.037 0.031 0.000 0.698 187 A CB -0.295 18.708 19.000 0.005 0.000 0.842 187 A HN 0.596 nan 8.150 nan 0.000 0.458 188 K N -0.393 119.967 120.400 -0.067 0.000 3.619 188 K HA -0.102 4.217 4.320 -0.001 0.000 0.275 188 K C -0.291 176.176 176.600 -0.222 0.000 0.993 188 K CA 0.388 56.619 56.287 -0.093 0.000 0.787 188 K CB -2.028 30.468 32.500 -0.006 0.000 1.431 188 K HN 0.266 nan 8.250 nan 0.000 0.451 189 V N 0.878 120.489 119.914 -0.504 0.000 3.083 189 V HA -0.094 4.025 4.120 -0.001 0.000 0.303 189 V C 1.219 176.959 176.094 -0.591 0.000 1.151 189 V CA 0.810 62.450 62.300 -1.101 0.000 1.275 189 V CB 1.233 32.680 31.823 -0.627 0.000 0.950 189 V HN 0.549 nan 8.190 nan 0.000 0.506 190 T N 3.436 117.660 114.554 -0.549 0.000 2.919 190 T HA 0.473 4.822 4.350 -0.001 0.000 0.282 190 T C -0.426 174.268 174.700 -0.011 0.000 1.020 190 T CA -0.499 61.582 62.100 -0.031 0.000 0.994 190 T CB 1.436 70.502 68.868 0.330 0.000 1.180 190 T HN 0.790 nan 8.240 nan 0.000 0.566 191 Q N -0.242 119.583 119.800 0.042 0.000 2.307 191 Q HA 0.524 4.863 4.340 -0.001 0.000 0.262 191 Q C 0.587 176.626 176.000 0.065 0.000 0.961 191 Q CA -0.027 55.797 55.803 0.035 0.000 0.882 191 Q CB 0.712 29.462 28.738 0.019 0.000 1.264 191 Q HN 0.900 nan 8.270 nan 0.000 0.446 192 G N 2.496 111.335 108.800 0.066 0.000 2.284 192 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.216 192 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.216 192 G C 0.181 175.143 174.900 0.102 0.000 1.009 192 G CA 0.008 45.151 45.100 0.071 0.000 0.625 192 G HN 1.035 nan 8.290 nan 0.000 0.501 193 S N 0.013 115.807 115.700 0.158 0.000 2.589 193 S HA 0.469 4.938 4.470 -0.001 0.000 0.256 193 S C 0.113 174.827 174.600 0.190 0.000 1.383 193 S CA 1.040 59.383 58.200 0.239 0.000 0.983 193 S CB 1.038 64.534 63.200 0.493 0.000 0.908 193 S HN 0.833 nan 8.310 nan 0.000 0.572 194 T N 0.976 115.659 114.554 0.216 0.000 2.934 194 T HA 0.443 4.792 4.350 -0.001 0.000 0.328 194 T C -0.386 174.453 174.700 0.231 0.000 1.068 194 T CA -0.623 61.578 62.100 0.167 0.000 1.018 194 T CB -0.291 68.637 68.868 0.101 0.000 1.009 194 T HN 0.789 nan 8.240 nan 0.000 0.471 195 C N 2.591 122.057 119.300 0.276 0.000 2.388 195 C HA 0.904 5.363 4.460 -0.001 0.000 0.362 195 C C 1.060 176.226 174.990 0.293 0.000 1.266 195 C CA -1.156 58.094 59.018 0.387 0.000 2.028 195 C CB -0.477 27.632 27.740 0.615 0.000 2.440 195 C HN 0.958 nan 8.230 nan 0.000 0.547 196 A N 2.489 125.499 122.820 0.315 0.000 2.312 196 A HA 0.811 5.130 4.320 -0.001 0.000 0.326 196 A C -0.620 177.202 177.584 0.397 0.000 1.172 196 A CA -0.361 51.831 52.037 0.257 0.000 0.821 196 A CB 0.609 19.755 19.000 0.242 0.000 1.166 196 A HN 0.895 nan 8.150 nan 0.000 0.493 197 V N 1.697 121.750 119.914 0.231 0.000 2.443 197 V HA 0.380 4.499 4.120 -0.001 0.000 0.293 197 V C -1.057 175.127 176.094 0.150 0.000 1.021 197 V CA -0.266 62.188 62.300 0.257 0.000 0.848 197 V CB 0.914 32.775 31.823 0.064 0.000 0.998 197 V HN 0.731 nan 8.190 nan 0.000 0.424 198 F N 3.110 123.142 119.950 0.138 0.000 2.391 198 F HA 0.691 5.218 4.527 -0.001 0.000 0.359 198 F C 0.981 176.848 175.800 0.112 0.000 1.122 198 F CA 0.338 58.409 58.000 0.119 0.000 1.120 198 F CB 1.554 40.626 39.000 0.119 0.000 1.142 198 F HN 0.853 nan 8.300 nan 0.000 0.483 199 G N 4.576 113.487 108.800 0.185 0.000 3.439 199 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.686 199 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.686 199 G C -0.786 174.182 174.900 0.112 0.000 1.075 199 G CA -1.041 44.151 45.100 0.153 0.000 0.926 199 G HN 0.705 nan 8.290 nan 0.000 0.485 200 L N 2.737 124.025 121.223 0.108 0.000 3.073 200 L HA 0.489 4.828 4.340 -0.001 0.000 0.242 200 L C 1.506 178.428 176.870 0.087 0.000 1.317 200 L CA 0.359 55.260 54.840 0.102 0.000 1.081 200 L CB -0.069 42.088 42.059 0.164 0.000 1.456 200 L HN 0.776 nan 8.230 nan 0.000 0.525 201 G N -1.089 107.755 108.800 0.074 0.000 3.247 201 G HA2 0.422 4.381 3.960 -0.001 0.000 0.163 201 G HA3 0.422 4.381 3.960 -0.001 0.000 0.163 201 G C 0.909 175.842 174.900 0.056 0.000 1.206 201 G CA 0.326 45.463 45.100 0.061 0.000 0.918 201 G HN 0.207 nan 8.290 nan 0.000 0.625 202 G N -0.227 108.603 108.800 0.049 0.000 2.912 202 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.214 202 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.214 202 G C 1.885 176.822 174.900 0.061 0.000 1.341 202 G CA 3.690 48.820 45.100 0.050 0.000 0.794 202 G HN 1.363 nan 8.290 nan 0.000 0.691 203 V N -0.766 119.186 119.914 0.063 0.000 2.323 203 V HA 0.166 4.285 4.120 -0.001 0.000 0.244 203 V C 2.826 178.933 176.094 0.022 0.000 1.041 203 V CA 2.142 64.475 62.300 0.055 0.000 1.025 203 V CB -1.424 30.444 31.823 0.075 0.000 0.656 203 V HN 0.520 nan 8.190 nan 0.000 0.451 204 G N -0.346 108.475 108.800 0.035 0.000 2.601 204 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.214 204 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.214 204 G C 1.442 176.336 174.900 -0.010 0.000 1.132 204 G CA 0.996 46.105 45.100 0.015 0.000 0.761 204 G HN 0.511 nan 8.290 nan 0.000 0.550 205 L N 0.010 121.239 121.223 0.011 0.000 2.357 205 L HA 0.051 4.391 4.340 -0.001 0.000 0.211 205 L C 2.691 179.570 176.870 0.015 0.000 1.075 205 L CA 0.838 55.692 54.840 0.023 0.000 0.830 205 L CB -0.119 41.973 42.059 0.055 0.000 0.996 205 L HN 0.222 nan 8.230 nan 0.000 0.467 206 S N -0.366 115.335 115.700 0.002 0.000 2.414 206 S HA -0.087 4.383 4.470 -0.001 0.000 0.227 206 S C 1.894 176.417 174.600 -0.129 0.000 1.022 206 S CA 0.670 58.845 58.200 -0.042 0.000 0.958 206 S CB -0.095 63.026 63.200 -0.133 0.000 0.797 206 S HN 0.190 nan 8.310 nan 0.000 0.493 207 V N 1.729 121.532 119.914 -0.184 0.000 2.667 207 V HA 0.036 4.155 4.120 -0.001 0.000 0.252 207 V C 1.792 177.664 176.094 -0.370 0.000 1.065 207 V CA 1.089 63.168 62.300 -0.368 0.000 1.083 207 V CB -0.671 30.864 31.823 -0.481 0.000 0.692 207 V HN 0.442 nan 8.190 nan 0.000 0.468 208 I N -0.190 120.259 120.570 -0.202 0.000 3.550 208 I HA -0.035 4.134 4.170 -0.001 0.000 0.295 208 I C 1.786 177.867 176.117 -0.060 0.000 1.291 208 I CA 0.812 62.035 61.300 -0.128 0.000 1.298 208 I CB 0.029 37.993 38.000 -0.061 0.000 1.026 208 I HN 0.334 nan 8.210 nan 0.000 0.491 209 M N -1.733 117.841 119.600 -0.044 0.000 2.669 209 M HA 0.225 4.704 4.480 -0.001 0.000 0.248 209 M C 2.176 178.520 176.300 0.073 0.000 1.382 209 M CA 0.609 55.956 55.300 0.077 0.000 1.158 209 M CB -0.426 32.297 32.600 0.204 0.000 1.371 209 M HN 0.152 nan 8.290 nan 0.000 0.540 210 G N 0.293 109.045 108.800 -0.080 0.000 2.403 210 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.216 210 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.216 210 G C 1.419 176.184 174.900 -0.225 0.000 1.154 210 G CA 0.708 45.605 45.100 -0.338 0.000 0.784 210 G HN 0.433 nan 8.290 nan 0.000 0.538 211 C N 0.110 119.287 119.300 -0.206 0.000 2.409 211 C HA 0.080 4.540 4.460 -0.001 0.000 0.284 211 C C 2.714 177.659 174.990 -0.075 0.000 1.354 211 C CA 0.736 59.666 59.018 -0.146 0.000 1.787 211 C CB -0.304 27.344 27.740 -0.153 0.000 1.900 211 C HN 0.297 nan 8.230 nan 0.000 0.520 212 K N 0.075 120.448 120.400 -0.045 0.000 2.284 212 K HA 0.152 4.472 4.320 -0.001 0.000 0.198 212 K C 2.006 178.615 176.600 0.015 0.000 1.048 212 K CA 1.046 57.334 56.287 0.002 0.000 0.987 212 K CB -0.008 32.511 32.500 0.033 0.000 0.800 212 K HN 0.447 nan 8.250 nan 0.000 0.486 213 A N 0.518 123.343 122.820 0.009 0.000 1.942 213 A HA 0.189 4.508 4.320 -0.001 0.000 0.209 213 A C 2.178 179.744 177.584 -0.030 0.000 1.214 213 A CA 1.015 53.070 52.037 0.031 0.000 0.686 213 A CB -0.331 18.732 19.000 0.103 0.000 0.871 213 A HN 0.183 nan 8.150 nan 0.000 0.460 214 A N -0.894 121.863 122.820 -0.105 0.000 2.093 214 A HA 0.250 4.570 4.320 -0.001 0.000 0.222 214 A C 1.806 179.343 177.584 -0.079 0.000 1.162 214 A CA 1.863 53.819 52.037 -0.134 0.000 0.655 214 A CB -1.045 17.828 19.000 -0.211 0.000 0.805 214 A HN 2.036 nan 8.150 nan 0.000 0.461 215 G N -2.879 105.892 108.800 -0.049 0.000 2.226 215 G HA2 0.296 4.255 3.960 -0.001 0.000 0.176 215 G HA3 0.296 4.255 3.960 -0.001 0.000 0.176 215 G C 0.073 174.971 174.900 -0.003 0.000 1.042 215 G CA 0.214 45.306 45.100 -0.014 0.000 0.732 215 G HN 1.525 nan 8.290 nan 0.000 0.494 216 A N -0.693 122.124 122.820 -0.006 0.000 2.269 216 A HA 1.003 5.322 4.320 -0.001 0.000 0.327 216 A C 1.317 178.919 177.584 0.030 0.000 1.112 216 A CA 0.397 52.447 52.037 0.022 0.000 0.865 216 A CB 1.221 20.241 19.000 0.033 0.000 1.227 216 A HN 1.659 nan 8.150 nan 0.000 0.498 217 A N -0.137 122.709 122.820 0.043 0.000 2.014 217 A HA 0.341 4.660 4.320 -0.001 0.000 0.210 217 A C 1.092 178.697 177.584 0.035 0.000 1.188 217 A CA 0.535 52.594 52.037 0.037 0.000 0.731 217 A CB 0.110 19.134 19.000 0.040 0.000 0.858 217 A HN 0.653 nan 8.150 nan 0.000 0.464 218 R N 0.394 120.921 120.500 0.045 0.000 2.502 218 R HA 0.507 4.846 4.340 -0.001 0.000 0.300 218 R C -1.609 174.722 176.300 0.051 0.000 0.984 218 R CA -0.343 55.780 56.100 0.039 0.000 0.882 218 R CB 1.508 31.832 30.300 0.040 0.000 1.180 218 R HN 0.327 nan 8.270 nan 0.000 0.444 219 I N 3.714 124.301 120.570 0.029 0.000 2.495 219 I HA 0.357 4.526 4.170 -0.001 0.000 0.277 219 I C -0.320 175.796 176.117 -0.002 0.000 1.045 219 I CA -0.667 60.652 61.300 0.030 0.000 1.135 219 I CB 1.270 39.274 38.000 0.008 0.000 1.241 219 I HN 0.520 nan 8.210 nan 0.000 0.469 220 I N 4.935 125.508 120.570 0.004 0.000 2.337 220 I HA 0.394 4.563 4.170 -0.001 0.000 0.291 220 I C 0.942 177.014 176.117 -0.074 0.000 1.046 220 I CA 0.235 61.505 61.300 -0.050 0.000 1.324 220 I CB 1.365 39.342 38.000 -0.038 0.000 1.409 220 I HN 0.696 nan 8.210 nan 0.000 0.494 221 G N 5.728 114.448 108.800 -0.134 0.000 2.372 221 G HA2 0.573 4.532 3.960 -0.001 0.000 0.323 221 G HA3 0.573 4.532 3.960 -0.001 0.000 0.323 221 G C -0.934 173.830 174.900 -0.226 0.000 1.152 221 G CA -0.340 44.677 45.100 -0.138 0.000 0.906 221 G HN 0.328 nan 8.290 nan 0.000 0.460 222 V N 3.627 123.381 119.914 -0.267 0.000 2.334 222 V HA 0.388 4.507 4.120 -0.001 0.000 0.281 222 V C -0.667 175.394 176.094 -0.056 0.000 1.016 222 V CA -0.584 61.549 62.300 -0.278 0.000 0.832 222 V CB 1.196 32.593 31.823 -0.709 0.000 0.999 222 V HN 0.772 nan 8.190 nan 0.000 0.439 223 D N 3.046 123.585 120.400 0.232 0.000 2.531 223 D HA 0.495 5.134 4.640 -0.001 0.000 0.244 223 D C 0.351 176.770 176.300 0.198 0.000 1.090 223 D CA -0.549 53.592 54.000 0.234 0.000 0.989 223 D CB 2.621 43.582 40.800 0.268 0.000 1.433 223 D HN 0.420 nan 8.370 nan 0.000 0.492 224 I N -0.425 120.193 120.570 0.079 0.000 3.891 224 I HA 0.343 4.512 4.170 -0.001 0.000 0.331 224 I C 0.297 176.364 176.117 -0.083 0.000 1.406 224 I CA -0.275 61.041 61.300 0.026 0.000 1.139 224 I CB -0.229 37.797 38.000 0.043 0.000 1.056 224 I HN -0.057 nan 8.210 nan 0.000 0.399 225 N N 1.816 120.404 118.700 -0.186 0.000 2.851 225 N HA 0.229 4.968 4.740 -0.001 0.000 0.248 225 N C 0.770 175.855 175.510 -0.708 0.000 1.221 225 N CA -0.299 52.578 53.050 -0.287 0.000 0.847 225 N CB 0.733 39.128 38.487 -0.154 0.000 1.150 225 N HN 0.024 nan 8.380 nan 0.000 0.507 226 K N 0.155 120.074 120.400 -0.802 0.000 2.228 226 K HA -0.182 4.137 4.320 -0.001 0.000 0.205 226 K C 0.334 176.439 176.600 -0.826 0.000 1.045 226 K CA 1.192 56.731 56.287 -1.247 0.000 0.931 226 K CB 0.172 32.402 32.500 -0.450 0.000 0.727 226 K HN 0.555 nan 8.250 nan 0.000 0.458 227 D N 0.679 120.821 120.400 -0.431 0.000 2.178 227 D HA -0.129 4.510 4.640 -0.001 0.000 0.201 227 D C 1.462 177.686 176.300 -0.126 0.000 0.980 227 D CA 1.161 55.044 54.000 -0.195 0.000 0.842 227 D CB 0.048 40.773 40.800 -0.124 0.000 0.948 227 D HN 0.055 nan 8.370 nan 0.000 0.472 228 K N -0.291 120.002 120.400 -0.179 0.000 2.487 228 K HA 0.015 4.334 4.320 -0.001 0.000 0.192 228 K C 0.519 177.242 176.600 0.205 0.000 1.027 228 K CA -0.009 56.279 56.287 0.001 0.000 1.054 228 K CB 0.016 32.528 32.500 0.019 0.000 0.824 228 K HN -0.025 nan 8.250 nan 0.000 0.510 229 F N -0.491 119.463 119.950 0.007 0.000 2.676 229 F HA 0.245 4.771 4.527 -0.001 0.000 0.300 229 F C 1.311 177.115 175.800 0.006 0.000 1.160 229 F CA -0.456 57.546 58.000 0.004 0.000 1.401 229 F CB -0.440 38.561 39.000 0.002 0.000 1.037 229 F HN 0.025 nan 8.300 nan 0.000 0.522 230 A N -0.490 122.437 122.820 0.179 0.000 1.975 230 A HA 0.090 4.409 4.320 -0.001 0.000 0.197 230 A C 2.189 179.818 177.584 0.075 0.000 1.537 230 A CA -0.078 52.022 52.037 0.104 0.000 0.972 230 A CB 0.249 19.295 19.000 0.077 0.000 1.019 230 A HN -0.015 nan 8.150 nan 0.000 0.488 231 K N 1.188 121.632 120.400 0.073 0.000 2.127 231 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 231 K C 1.951 178.586 176.600 0.060 0.000 1.047 231 K CA 1.490 57.812 56.287 0.059 0.000 0.927 231 K CB -0.807 31.728 32.500 0.058 0.000 0.716 231 K HN 0.436 nan 8.250 nan 0.000 0.450 232 A N 2.003 124.867 122.820 0.074 0.000 2.131 232 A HA -0.162 4.157 4.320 -0.001 0.000 0.220 232 A C 1.840 179.442 177.584 0.029 0.000 1.158 232 A CA 1.429 53.499 52.037 0.056 0.000 0.665 232 A CB -0.118 18.929 19.000 0.078 0.000 0.795 232 A HN 0.250 nan 8.150 nan 0.000 0.460 233 K N -0.867 119.555 120.400 0.035 0.000 2.350 233 K HA 0.132 4.451 4.320 -0.001 0.000 0.196 233 K C 1.441 178.058 176.600 0.028 0.000 1.084 233 K CA 0.558 56.858 56.287 0.022 0.000 0.967 233 K CB -0.111 32.402 32.500 0.021 0.000 0.950 233 K HN 0.568 nan 8.250 nan 0.000 0.512 234 E N 1.471 121.693 120.200 0.036 0.000 2.038 234 E HA -0.143 4.206 4.350 -0.001 0.000 0.195 234 E C 1.866 178.492 176.600 0.043 0.000 1.000 234 E CA 2.001 58.423 56.400 0.037 0.000 0.803 234 E CB 0.004 29.727 29.700 0.039 0.000 0.750 234 E HN 0.145 nan 8.360 nan 0.000 0.448 235 V N -3.538 116.405 119.914 0.048 0.000 3.541 235 V HA 0.302 4.422 4.120 -0.001 0.000 0.267 235 V C 1.135 177.259 176.094 0.051 0.000 1.213 235 V CA 0.997 63.333 62.300 0.060 0.000 1.149 235 V CB 0.433 32.297 31.823 0.068 0.000 0.822 235 V HN 0.358 nan 8.190 nan 0.000 0.462 236 G N -0.576 108.244 108.800 0.033 0.000 4.099 236 G HA2 0.351 4.311 3.960 -0.001 0.000 0.114 236 G HA3 0.351 4.311 3.960 -0.001 0.000 0.114 236 G C 0.631 175.535 174.900 0.007 0.000 1.603 236 G CA 0.331 45.444 45.100 0.020 0.000 1.010 236 G HN 1.104 nan 8.290 nan 0.000 0.324 237 A N 0.194 123.011 122.820 -0.006 0.000 2.695 237 A HA 0.339 4.658 4.320 -0.001 0.000 0.230 237 A C 1.649 179.220 177.584 -0.022 0.000 1.273 237 A CA 2.549 54.572 52.037 -0.024 0.000 1.081 237 A CB -0.177 18.795 19.000 -0.046 0.000 1.054 237 A HN 1.836 nan 8.150 nan 0.000 0.515 238 T N -1.630 112.904 114.554 -0.034 0.000 3.221 238 T HA 0.318 4.667 4.350 -0.001 0.000 0.250 238 T C 0.498 175.168 174.700 -0.049 0.000 0.988 238 T CA 0.673 62.757 62.100 -0.027 0.000 1.163 238 T CB -0.115 68.745 68.868 -0.014 0.000 1.098 238 T HN 0.632 nan 8.240 nan 0.000 0.422 239 E N -0.300 119.859 120.200 -0.069 0.000 2.214 239 E HA 0.669 5.018 4.350 -0.001 0.000 0.274 239 E C -1.525 174.959 176.600 -0.193 0.000 0.977 239 E CA -0.546 55.792 56.400 -0.104 0.000 0.827 239 E CB 1.906 31.560 29.700 -0.076 0.000 1.130 239 E HN 0.432 nan 8.360 nan 0.000 0.394 240 C N 1.869 120.985 119.300 -0.307 0.000 2.797 240 C HA 0.760 5.219 4.460 -0.001 0.000 0.306 240 C C -1.065 173.549 174.990 -0.627 0.000 1.207 240 C CA -0.455 58.180 59.018 -0.638 0.000 1.507 240 C CB 1.396 28.534 27.740 -1.004 0.000 2.028 240 C HN 0.496 nan 8.230 nan 0.000 0.475 241 V N 2.381 121.912 119.914 -0.639 0.000 3.087 241 V HA 0.541 4.660 4.120 -0.001 0.000 0.306 241 V C -0.816 175.368 176.094 0.150 0.000 1.187 241 V CA -0.648 61.560 62.300 -0.153 0.000 0.999 241 V CB 2.408 34.186 31.823 -0.076 0.000 1.049 241 V HN 0.870 nan 8.190 nan 0.000 0.431 242 N N 2.833 121.724 118.700 0.318 0.000 2.491 242 N HA 0.424 5.163 4.740 -0.001 0.000 0.274 242 N C -2.142 173.569 175.510 0.334 0.000 1.023 242 N CA -1.615 51.630 53.050 0.326 0.000 0.902 242 N CB 2.746 41.391 38.487 0.264 0.000 1.267 242 N HN 0.333 nan 8.380 nan 0.000 0.503 243 P HA -0.165 nan 4.420 nan 0.000 0.222 243 P C 0.480 177.943 177.300 0.272 0.000 1.142 243 P CA 1.234 64.515 63.100 0.301 0.000 0.788 243 P CB 0.278 32.086 31.700 0.180 0.000 0.767 244 Q N -1.100 118.792 119.800 0.153 0.000 2.403 244 Q HA -0.027 4.312 4.340 -0.001 0.000 0.203 244 Q C 0.676 176.664 176.000 -0.020 0.000 0.932 244 Q CA 0.413 56.257 55.803 0.068 0.000 0.945 244 Q CB -0.139 28.621 28.738 0.037 0.000 1.045 244 Q HN 0.168 nan 8.270 nan 0.000 0.511 245 D N -1.038 119.271 120.400 -0.151 0.000 2.349 245 D HA 0.051 4.690 4.640 -0.001 0.000 0.214 245 D C -0.934 175.013 176.300 -0.589 0.000 1.063 245 D CA 0.368 54.100 54.000 -0.446 0.000 0.847 245 D CB 0.400 40.742 40.800 -0.765 0.000 0.933 245 D HN 0.160 nan 8.370 nan 0.000 0.513 246 Y N 0.023 120.340 120.300 0.028 0.000 2.391 246 Y HA 0.276 4.825 4.550 -0.001 0.000 0.341 246 Y C 1.319 177.232 175.900 0.022 0.000 0.965 246 Y CA -0.936 57.179 58.100 0.024 0.000 1.067 246 Y CB 1.954 40.430 38.460 0.026 0.000 1.199 246 Y HN -0.356 nan 8.280 nan 0.000 0.450 247 K N 1.679 122.198 120.400 0.197 0.000 2.361 247 K HA 0.072 4.391 4.320 -0.001 0.000 0.196 247 K C -0.382 176.278 176.600 0.099 0.000 1.039 247 K CA 0.435 56.790 56.287 0.113 0.000 1.001 247 K CB 0.161 32.710 32.500 0.082 0.000 0.795 247 K HN 0.555 nan 8.250 nan 0.000 0.495 248 K N 1.975 122.447 120.400 0.119 0.000 2.156 248 K HA 0.357 4.676 4.320 -0.001 0.000 0.250 248 K C -2.783 173.835 176.600 0.030 0.000 0.955 248 K CA -2.422 53.895 56.287 0.051 0.000 0.855 248 K CB 0.317 32.824 32.500 0.012 0.000 1.101 248 K HN -0.260 nan 8.250 nan 0.000 0.434 249 P HA -0.036 nan 4.420 nan 0.000 0.266 249 P C 0.448 177.728 177.300 -0.035 0.000 1.195 249 P CA -0.254 62.851 63.100 0.008 0.000 0.768 249 P CB 0.367 32.069 31.700 0.003 0.000 0.838 250 I N 1.941 122.505 120.570 -0.010 0.000 2.567 250 I HA -0.199 3.970 4.170 -0.001 0.000 0.257 250 I C 2.022 178.119 176.117 -0.034 0.000 1.184 250 I CA 1.441 62.702 61.300 -0.065 0.000 1.451 250 I CB -0.748 37.274 38.000 0.037 0.000 1.089 250 I HN 0.472 nan 8.210 nan 0.000 0.441 251 Q N 0.388 120.195 119.800 0.011 0.000 2.062 251 Q HA -0.253 4.087 4.340 -0.001 0.000 0.209 251 Q C 1.980 177.957 176.000 -0.039 0.000 0.996 251 Q CA 2.210 58.017 55.803 0.007 0.000 0.859 251 Q CB -0.145 28.581 28.738 -0.020 0.000 0.920 251 Q HN 0.621 nan 8.270 nan 0.000 0.415 252 E N 0.277 120.438 120.200 -0.065 0.000 2.028 252 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 252 E C 2.260 178.792 176.600 -0.115 0.000 0.988 252 E CA 1.336 57.688 56.400 -0.079 0.000 0.799 252 E CB -0.396 29.262 29.700 -0.070 0.000 0.755 252 E HN 0.094 nan 8.360 nan 0.000 0.447 253 V N 1.917 121.714 119.914 -0.194 0.000 2.277 253 V HA -0.288 3.831 4.120 -0.001 0.000 0.255 253 V C 2.422 178.404 176.094 -0.187 0.000 1.074 253 V CA 1.877 64.003 62.300 -0.290 0.000 1.058 253 V CB -0.464 30.967 31.823 -0.654 0.000 0.656 253 V HN 0.229 nan 8.190 nan 0.000 0.449 254 L N -1.062 120.069 121.223 -0.153 0.000 2.395 254 L HA -0.060 4.280 4.340 -0.001 0.000 0.218 254 L C 2.198 179.035 176.870 -0.054 0.000 1.130 254 L CA 1.285 56.074 54.840 -0.084 0.000 0.826 254 L CB -0.151 41.888 42.059 -0.033 0.000 0.941 254 L HN 0.329 nan 8.230 nan 0.000 0.451 255 T N -1.214 113.302 114.554 -0.063 0.000 3.065 255 T HA 0.001 4.350 4.350 -0.001 0.000 0.252 255 T C 1.476 176.144 174.700 -0.054 0.000 1.099 255 T CA 0.439 62.504 62.100 -0.059 0.000 1.063 255 T CB 0.165 68.995 68.868 -0.064 0.000 0.948 255 T HN 0.382 nan 8.240 nan 0.000 0.506 256 E N 0.842 121.011 120.200 -0.053 0.000 2.201 256 E HA 0.174 4.523 4.350 -0.001 0.000 0.193 256 E C 1.968 178.550 176.600 -0.031 0.000 0.957 256 E CA 0.144 56.521 56.400 -0.039 0.000 0.858 256 E CB -0.343 29.335 29.700 -0.036 0.000 0.816 256 E HN 0.403 nan 8.360 nan 0.000 0.475 257 M N 1.963 121.542 119.600 -0.037 0.000 2.088 257 M HA -0.172 4.307 4.480 -0.001 0.000 0.256 257 M C 2.186 178.477 176.300 -0.015 0.000 1.071 257 M CA 2.582 57.867 55.300 -0.026 0.000 1.097 257 M CB -0.207 32.372 32.600 -0.035 0.000 1.315 257 M HN 0.119 nan 8.290 nan 0.000 0.406 258 S N -1.145 114.544 115.700 -0.019 0.000 2.575 258 S HA 0.067 4.537 4.470 -0.001 0.000 0.215 258 S C 0.355 174.943 174.600 -0.021 0.000 0.966 258 S CA -0.480 57.713 58.200 -0.012 0.000 0.911 258 S CB -0.919 62.272 63.200 -0.014 0.000 0.780 258 S HN 0.547 nan 8.310 nan 0.000 0.514 259 N N 1.424 120.108 118.700 -0.026 0.000 1.417 259 N HA -0.148 4.591 4.740 -0.001 0.000 0.375 259 N C 0.951 176.442 175.510 -0.031 0.000 1.210 259 N CA 1.143 54.175 53.050 -0.030 0.000 0.781 259 N CB -0.551 37.922 38.487 -0.022 0.000 0.996 259 N HN 0.726 nan 8.380 nan 0.000 0.535 260 G N 1.481 110.251 108.800 -0.049 0.000 2.480 260 G HA2 0.087 4.047 3.960 -0.001 0.000 0.193 260 G HA3 0.087 4.047 3.960 -0.001 0.000 0.193 260 G C 0.383 175.217 174.900 -0.110 0.000 1.004 260 G CA 0.195 45.255 45.100 -0.066 0.000 0.696 260 G HN 1.452 nan 8.290 nan 0.000 0.478 261 G N -1.626 107.118 108.800 -0.094 0.000 2.555 261 G HA2 0.327 4.287 3.960 -0.001 0.000 0.686 261 G HA3 0.327 4.287 3.960 -0.001 0.000 0.686 261 G C 0.068 174.902 174.900 -0.110 0.000 1.275 261 G CA 0.045 45.079 45.100 -0.111 0.000 0.871 261 G HN 1.328 nan 8.290 nan 0.000 0.603 262 V N -0.223 119.637 119.914 -0.090 0.000 3.857 262 V HA 0.377 4.497 4.120 -0.001 0.000 0.275 262 V C 1.321 177.331 176.094 -0.140 0.000 0.992 262 V CA 1.290 63.556 62.300 -0.056 0.000 0.998 262 V CB 1.257 33.085 31.823 0.008 0.000 1.234 262 V HN 0.927 nan 8.190 nan 0.000 0.438 263 D N -2.075 118.265 120.400 -0.100 0.000 2.680 263 D HA 0.201 4.840 4.640 -0.001 0.000 0.295 263 D C -0.491 175.522 176.300 -0.478 0.000 1.097 263 D CA 0.473 54.326 54.000 -0.245 0.000 0.952 263 D CB 0.645 41.415 40.800 -0.049 0.000 1.491 263 D HN 0.350 nan 8.370 nan 0.000 0.486 264 F N 1.123 121.033 119.950 -0.067 0.000 2.646 264 F HA 0.269 4.795 4.527 -0.001 0.000 0.364 264 F C -0.094 175.576 175.800 -0.217 0.000 1.137 264 F CA -0.809 57.071 58.000 -0.200 0.000 1.085 264 F CB 1.829 40.741 39.000 -0.146 0.000 1.331 264 F HN -0.292 nan 8.300 nan 0.000 0.472 265 S N 4.132 119.759 115.700 -0.122 0.000 2.438 265 S HA 0.732 5.201 4.470 -0.001 0.000 0.293 265 S C -0.766 173.781 174.600 -0.089 0.000 1.141 265 S CA -0.291 57.915 58.200 0.010 0.000 1.080 265 S CB 0.132 63.323 63.200 -0.015 0.000 0.978 265 S HN 0.301 nan 8.310 nan 0.000 0.479 266 F N 2.020 122.078 119.950 0.180 0.000 2.541 266 F HA 0.656 5.182 4.527 -0.001 0.000 0.331 266 F C 0.670 176.580 175.800 0.184 0.000 1.057 266 F CA -1.007 57.082 58.000 0.148 0.000 0.975 266 F CB 1.284 40.358 39.000 0.123 0.000 1.246 266 F HN 0.509 nan 8.300 nan 0.000 0.484 267 E N 1.230 121.632 120.200 0.337 0.000 2.281 267 E HA 0.427 4.776 4.350 -0.001 0.000 0.266 267 E C -1.758 174.975 176.600 0.223 0.000 0.893 267 E CA -0.345 56.208 56.400 0.254 0.000 0.798 267 E CB 2.281 32.038 29.700 0.094 0.000 1.245 267 E HN 0.540 nan 8.360 nan 0.000 0.410 268 V N 5.780 125.832 119.914 0.230 0.000 2.383 268 V HA 0.460 4.579 4.120 -0.001 0.000 0.261 268 V C -0.545 175.654 176.094 0.174 0.000 0.987 268 V CA -0.051 62.354 62.300 0.175 0.000 0.853 268 V CB -0.063 31.846 31.823 0.143 0.000 1.095 268 V HN 0.779 nan 8.190 nan 0.000 0.461 269 I N 2.914 123.588 120.570 0.173 0.000 3.680 269 I HA 0.578 4.747 4.170 -0.001 0.000 0.261 269 I C 1.746 177.961 176.117 0.164 0.000 1.121 269 I CA 0.526 61.927 61.300 0.169 0.000 1.429 269 I CB 1.021 39.135 38.000 0.189 0.000 1.719 269 I HN 0.609 nan 8.210 nan 0.000 0.413 270 G N 1.622 110.505 108.800 0.139 0.000 2.164 270 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.154 270 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.154 270 G C 0.073 175.020 174.900 0.077 0.000 1.014 270 G CA -0.534 44.633 45.100 0.110 0.000 0.683 270 G HN 0.103 nan 8.290 nan 0.000 0.500 271 R N 0.852 121.407 120.500 0.091 0.000 2.220 271 R HA 0.645 4.984 4.340 -0.001 0.000 0.340 271 R C 1.552 177.889 176.300 0.060 0.000 1.076 271 R CA -0.856 55.292 56.100 0.080 0.000 0.920 271 R CB 0.266 30.630 30.300 0.107 0.000 1.062 271 R HN 0.072 nan 8.270 nan 0.000 0.469 272 L N 2.806 124.057 121.223 0.047 0.000 2.263 272 L HA -0.180 4.159 4.340 -0.001 0.000 0.216 272 L C 1.134 178.034 176.870 0.051 0.000 1.111 272 L CA 1.956 56.823 54.840 0.045 0.000 0.773 272 L CB -0.355 41.724 42.059 0.034 0.000 0.906 272 L HN 0.774 nan 8.230 nan 0.000 0.439 273 D N -4.446 115.980 120.400 0.044 0.000 2.392 273 D HA -0.046 4.593 4.640 -0.001 0.000 0.206 273 D C 1.609 177.917 176.300 0.014 0.000 1.046 273 D CA 0.756 54.776 54.000 0.033 0.000 0.865 273 D CB -0.360 40.464 40.800 0.041 0.000 0.969 273 D HN 0.098 nan 8.370 nan 0.000 0.509 274 T N -0.055 114.510 114.554 0.019 0.000 3.051 274 T HA 0.162 4.511 4.350 -0.001 0.000 0.255 274 T C 1.688 176.287 174.700 -0.167 0.000 1.085 274 T CA 0.230 62.307 62.100 -0.039 0.000 1.109 274 T CB -0.070 68.858 68.868 0.100 0.000 0.921 274 T HN 0.023 nan 8.240 nan 0.000 0.488 275 M N 0.548 120.130 119.600 -0.030 0.000 2.229 275 M HA -0.028 4.451 4.480 -0.001 0.000 0.264 275 M C 1.958 178.291 176.300 0.055 0.000 1.063 275 M CA 1.202 56.536 55.300 0.058 0.000 1.114 275 M CB -0.030 32.660 32.600 0.151 0.000 1.387 275 M HN 0.080 nan 8.290 nan 0.000 0.420 276 V N -1.690 118.208 119.914 -0.026 0.000 2.426 276 V HA -0.134 3.986 4.120 -0.001 0.000 0.242 276 V C 2.000 177.963 176.094 -0.218 0.000 1.036 276 V CA 1.704 63.928 62.300 -0.127 0.000 1.044 276 V CB -0.681 31.106 31.823 -0.059 0.000 0.688 276 V HN 0.359 nan 8.190 nan 0.000 0.462 277 T N 0.561 115.005 114.554 -0.184 0.000 2.918 277 T HA -0.138 4.212 4.350 -0.001 0.000 0.271 277 T C 1.637 176.169 174.700 -0.279 0.000 1.104 277 T CA 1.585 63.581 62.100 -0.174 0.000 1.114 277 T CB -0.186 68.623 68.868 -0.099 0.000 0.855 277 T HN 0.546 nan 8.240 nan 0.000 0.518 278 A N -0.171 122.391 122.820 -0.430 0.000 2.108 278 A HA 0.402 4.721 4.320 -0.001 0.000 0.206 278 A C 2.045 179.432 177.584 -0.328 0.000 1.212 278 A CA -0.173 51.587 52.037 -0.462 0.000 0.843 278 A CB -0.322 18.268 19.000 -0.684 0.000 0.902 278 A HN 0.414 nan 8.150 nan 0.000 0.477 279 L N 0.023 121.006 121.223 -0.400 0.000 2.013 279 L HA -0.188 4.151 4.340 -0.001 0.000 0.212 279 L C 2.361 178.975 176.870 -0.426 0.000 1.073 279 L CA 2.182 56.661 54.840 -0.602 0.000 0.753 279 L CB -0.264 41.286 42.059 -0.849 0.000 0.890 279 L HN 0.370 nan 8.230 nan 0.000 0.432 280 S N -1.528 113.976 115.700 -0.328 0.000 2.428 280 S HA -0.185 4.284 4.470 -0.001 0.000 0.230 280 S C 1.852 176.345 174.600 -0.179 0.000 1.014 280 S CA 1.053 59.114 58.200 -0.230 0.000 0.957 280 S CB -0.408 62.687 63.200 -0.176 0.000 0.784 280 S HN 0.659 nan 8.310 nan 0.000 0.499 281 C N 2.013 121.214 119.300 -0.165 0.000 2.481 281 C HA 0.147 4.606 4.460 -0.001 0.000 0.275 281 C C 1.634 176.557 174.990 -0.113 0.000 1.419 281 C CA -0.426 58.538 59.018 -0.091 0.000 1.773 281 C CB -2.004 25.735 27.740 -0.002 0.000 1.862 281 C HN 0.755 nan 8.230 nan 0.000 0.530 282 C N 0.408 119.603 119.300 -0.175 0.000 2.328 282 C HA 0.594 5.053 4.460 -0.001 0.000 0.378 282 C C 0.316 175.140 174.990 -0.277 0.000 1.249 282 C CA -0.850 58.036 59.018 -0.220 0.000 2.204 282 C CB 0.234 27.820 27.740 -0.255 0.000 2.218 282 C HN 0.576 nan 8.230 nan 0.000 0.564 283 Q N 0.939 120.500 119.800 -0.400 0.000 2.244 283 Q HA 0.076 4.416 4.340 -0.001 0.000 0.278 283 Q C 1.222 176.985 176.000 -0.395 0.000 1.093 283 Q CA 0.869 56.364 55.803 -0.513 0.000 0.916 283 Q CB 0.141 28.224 28.738 -1.091 0.000 1.159 283 Q HN 0.730 nan 8.270 nan 0.000 0.384 284 E N 3.227 123.266 120.200 -0.268 0.000 2.236 284 E HA -0.318 4.031 4.350 -0.001 0.000 0.205 284 E C 0.452 176.960 176.600 -0.154 0.000 1.028 284 E CA 1.791 58.081 56.400 -0.185 0.000 0.827 284 E CB -0.013 29.609 29.700 -0.131 0.000 0.735 284 E HN 0.758 nan 8.360 nan 0.000 0.470 285 A N -0.710 122.012 122.820 -0.163 0.000 2.358 285 A HA 0.102 4.422 4.320 -0.001 0.000 0.223 285 A C 0.587 178.200 177.584 0.049 0.000 1.218 285 A CA 0.012 52.026 52.037 -0.039 0.000 0.942 285 A CB 0.353 19.384 19.000 0.052 0.000 1.005 285 A HN 0.341 nan 8.150 nan 0.000 0.514 286 Y N -3.474 116.755 120.300 -0.118 0.000 3.023 286 Y HA 0.554 5.103 4.550 -0.002 0.000 0.233 286 Y C 0.077 175.848 175.900 -0.215 0.000 0.994 286 Y CA -0.958 57.057 58.100 -0.143 0.000 1.141 286 Y CB -0.464 37.919 38.460 -0.128 0.000 1.242 286 Y HN 0.102 nan 8.280 nan 0.000 0.667 287 G N 0.730 109.348 108.800 -0.302 0.000 2.389 287 G HA2 0.592 4.551 3.960 -0.001 0.000 0.328 287 G HA3 0.592 4.551 3.960 -0.001 0.000 0.328 287 G C -1.390 173.350 174.900 -0.267 0.000 1.133 287 G CA -1.010 43.876 45.100 -0.357 0.000 0.891 287 G HN 0.175 nan 8.290 nan 0.000 0.485 288 V N 1.151 120.879 119.914 -0.309 0.000 2.378 288 V HA 0.412 4.532 4.120 -0.001 0.000 0.288 288 V C 0.172 176.171 176.094 -0.160 0.000 1.016 288 V CA -0.789 61.408 62.300 -0.172 0.000 0.840 288 V CB 1.325 33.092 31.823 -0.093 0.000 0.994 288 V HN 0.653 nan 8.190 nan 0.000 0.431 289 S N 3.754 119.403 115.700 -0.084 0.000 2.438 289 S HA 0.551 5.020 4.470 -0.001 0.000 0.293 289 S C -0.145 174.485 174.600 0.050 0.000 1.141 289 S CA -0.424 57.748 58.200 -0.047 0.000 1.080 289 S CB 1.262 64.470 63.200 0.014 0.000 0.978 289 S HN 0.523 nan 8.310 nan 0.000 0.479 290 V N 5.736 125.613 119.914 -0.060 0.000 2.328 290 V HA 0.379 4.498 4.120 -0.001 0.000 0.278 290 V C 0.101 176.254 176.094 0.099 0.000 1.021 290 V CA -0.628 61.687 62.300 0.025 0.000 0.838 290 V CB 0.833 32.672 31.823 0.025 0.000 0.999 290 V HN 0.785 nan 8.190 nan 0.000 0.447 291 I N 4.946 125.557 120.570 0.068 0.000 2.494 291 I HA 0.036 4.206 4.170 -0.001 0.000 0.289 291 I C 1.115 177.263 176.117 0.052 0.000 1.106 291 I CA 0.451 61.783 61.300 0.052 0.000 1.369 291 I CB 1.209 39.173 38.000 -0.061 0.000 1.410 291 I HN 0.497 nan 8.210 nan 0.000 0.523 292 V N 6.119 126.095 119.914 0.103 0.000 2.521 292 V HA 0.116 4.235 4.120 -0.001 0.000 0.239 292 V C 1.487 177.637 176.094 0.092 0.000 1.053 292 V CA 0.655 63.020 62.300 0.107 0.000 1.073 292 V CB -0.771 31.140 31.823 0.145 0.000 0.746 292 V HN 0.833 nan 8.190 nan 0.000 0.476 293 G N 0.530 109.393 108.800 0.105 0.000 2.559 293 G HA2 0.312 4.272 3.960 -0.001 0.000 0.235 293 G HA3 0.312 4.272 3.960 -0.001 0.000 0.235 293 G C -0.538 174.409 174.900 0.078 0.000 1.266 293 G CA 0.016 45.184 45.100 0.114 0.000 0.847 293 G HN 0.144 nan 8.290 nan 0.000 0.583 294 V N 5.187 125.163 119.914 0.103 0.000 2.333 294 V HA 0.243 4.362 4.120 -0.001 0.000 0.274 294 V C -1.553 174.510 176.094 -0.051 0.000 1.028 294 V CA -1.135 61.188 62.300 0.038 0.000 0.851 294 V CB 1.252 33.132 31.823 0.095 0.000 1.000 294 V HN 0.637 nan 8.190 nan 0.000 0.456 295 P HA 0.353 nan 4.420 nan 0.000 0.275 295 P C -2.651 174.576 177.300 -0.122 0.000 1.266 295 P CA -1.732 61.325 63.100 -0.072 0.000 0.793 295 P CB -0.312 31.360 31.700 -0.046 0.000 1.074 296 P HA -0.047 nan 4.420 nan 0.000 0.268 296 P C 0.679 177.943 177.300 -0.060 0.000 1.208 296 P CA 0.265 63.316 63.100 -0.081 0.000 0.777 296 P CB 0.153 31.831 31.700 -0.038 0.000 0.875 297 D N 1.001 121.371 120.400 -0.050 0.000 1.860 297 D HA -0.186 4.453 4.640 -0.001 0.000 0.600 297 D C 0.326 176.612 176.300 -0.023 0.000 1.134 297 D CA 1.316 55.299 54.000 -0.029 0.000 1.525 297 D CB -0.444 40.346 40.800 -0.016 0.000 1.724 297 D HN 0.241 nan 8.370 nan 0.000 0.512 298 S N 0.461 116.153 115.700 -0.014 0.000 2.560 298 S HA 0.135 4.604 4.470 -0.001 0.000 0.227 298 S C -0.583 174.011 174.600 -0.010 0.000 1.280 298 S CA -0.444 57.748 58.200 -0.012 0.000 1.260 298 S CB 0.300 63.496 63.200 -0.007 0.000 1.002 298 S HN 0.164 nan 8.310 nan 0.000 0.509 299 Q N 1.958 121.751 119.800 -0.012 0.000 2.296 299 Q HA 0.351 4.690 4.340 -0.001 0.000 0.257 299 Q C -0.270 175.725 176.000 -0.007 0.000 0.942 299 Q CA -0.064 55.736 55.803 -0.007 0.000 0.939 299 Q CB 0.712 29.447 28.738 -0.005 0.000 1.198 299 Q HN 0.426 nan 8.270 nan 0.000 0.429 300 N N 1.430 120.130 118.700 -0.001 0.000 2.476 300 N HA 0.537 5.276 4.740 -0.001 0.000 0.275 300 N C -0.614 174.905 175.510 0.015 0.000 1.190 300 N CA -0.640 52.411 53.050 0.002 0.000 0.977 300 N CB 0.717 39.206 38.487 0.004 0.000 1.200 300 N HN 0.305 nan 8.380 nan 0.000 0.515 301 L N -2.268 118.972 121.223 0.028 0.000 2.333 301 L HA 0.760 5.100 4.340 -0.001 0.000 0.263 301 L C -0.515 176.390 176.870 0.058 0.000 1.014 301 L CA -0.989 53.879 54.840 0.047 0.000 0.820 301 L CB 0.987 43.088 42.059 0.071 0.000 1.352 301 L HN 0.321 nan 8.230 nan 0.000 0.421 302 S N 1.843 117.573 115.700 0.051 0.000 2.593 302 S HA 0.978 5.447 4.470 -0.001 0.000 0.297 302 S C -0.310 174.315 174.600 0.041 0.000 1.112 302 S CA -0.492 57.733 58.200 0.043 0.000 1.043 302 S CB 1.456 64.669 63.200 0.023 0.000 1.054 302 S HN 0.907 nan 8.310 nan 0.000 0.516 303 M N 0.423 120.042 119.600 0.032 0.000 2.755 303 M HA 0.517 4.996 4.480 -0.001 0.000 0.276 303 M C -2.122 174.176 176.300 -0.004 0.000 1.129 303 M CA -0.905 54.392 55.300 -0.005 0.000 0.832 303 M CB 1.113 33.698 32.600 -0.025 0.000 1.700 303 M HN 0.439 nan 8.290 nan 0.000 0.518 304 N N 0.121 118.802 118.700 -0.031 0.000 2.430 304 N HA 0.659 5.398 4.740 -0.001 0.000 0.292 304 N C -2.522 172.970 175.510 -0.030 0.000 1.051 304 N CA -2.118 50.919 53.050 -0.023 0.000 0.917 304 N CB 0.741 39.212 38.487 -0.028 0.000 1.164 304 N HN 0.549 nan 8.380 nan 0.000 0.484 305 P HA -0.099 nan 4.420 nan 0.000 0.240 305 P C 0.622 177.906 177.300 -0.027 0.000 1.186 305 P CA 0.977 64.074 63.100 -0.005 0.000 0.755 305 P CB 0.132 31.836 31.700 0.007 0.000 0.870 306 M N -1.582 117.991 119.600 -0.045 0.000 2.428 306 M HA 0.101 4.580 4.480 -0.001 0.000 0.239 306 M C 1.441 177.691 176.300 -0.083 0.000 1.121 306 M CA 0.349 55.617 55.300 -0.054 0.000 1.019 306 M CB -0.219 32.352 32.600 -0.047 0.000 1.485 306 M HN 0.011 nan 8.290 nan 0.000 0.484 307 L N -0.539 120.614 121.223 -0.116 0.000 2.240 307 L HA -0.149 4.190 4.340 -0.001 0.000 0.211 307 L C 1.871 178.640 176.870 -0.168 0.000 1.106 307 L CA 0.465 55.203 54.840 -0.170 0.000 0.793 307 L CB -0.185 41.721 42.059 -0.254 0.000 0.927 307 L HN 0.219 nan 8.230 nan 0.000 0.446 308 L N -1.305 119.845 121.223 -0.122 0.000 2.298 308 L HA 0.021 4.360 4.340 -0.001 0.000 0.209 308 L C 2.030 178.873 176.870 -0.045 0.000 1.084 308 L CA 1.255 56.051 54.840 -0.074 0.000 0.816 308 L CB -0.298 41.755 42.059 -0.010 0.000 0.967 308 L HN 0.103 nan 8.230 nan 0.000 0.460 309 L N -0.827 120.371 121.223 -0.042 0.000 2.141 309 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 309 L C 2.427 179.277 176.870 -0.033 0.000 1.094 309 L CA 1.276 56.099 54.840 -0.028 0.000 0.763 309 L CB -0.139 41.904 42.059 -0.026 0.000 0.908 309 L HN 0.359 nan 8.230 nan 0.000 0.437 310 S N -1.463 114.207 115.700 -0.050 0.000 2.423 310 S HA 0.053 4.522 4.470 -0.001 0.000 0.231 310 S C 1.498 176.071 174.600 -0.044 0.000 1.014 310 S CA 0.754 58.924 58.200 -0.050 0.000 0.965 310 S CB 0.266 63.423 63.200 -0.071 0.000 0.785 310 S HN 0.551 nan 8.310 nan 0.000 0.495 311 G N 0.768 109.538 108.800 -0.050 0.000 2.977 311 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.211 311 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.211 311 G C 0.037 174.904 174.900 -0.055 0.000 0.994 311 G CA -0.752 44.327 45.100 -0.035 0.000 0.795 311 G HN 0.429 nan 8.290 nan 0.000 0.518 312 R N 1.341 121.781 120.500 -0.100 0.000 2.679 312 R HA 0.452 4.791 4.340 -0.001 0.000 0.268 312 R C 0.387 176.645 176.300 -0.070 0.000 1.044 312 R CA 0.984 57.008 56.100 -0.127 0.000 1.105 312 R CB 0.465 30.646 30.300 -0.198 0.000 0.989 312 R HN 0.281 nan 8.270 nan 0.000 0.447 313 T N -0.002 114.523 114.554 -0.048 0.000 2.794 313 T HA 0.254 4.603 4.350 -0.001 0.000 0.280 313 T C -1.168 173.590 174.700 0.098 0.000 0.987 313 T CA -0.707 61.408 62.100 0.025 0.000 0.993 313 T CB 0.816 69.694 68.868 0.016 0.000 0.939 313 T HN 0.596 nan 8.240 nan 0.000 0.449 314 W N 7.481 128.739 121.300 -0.070 0.000 2.406 314 W HA 0.408 5.067 4.660 -0.001 0.000 0.308 314 W C -0.030 176.454 176.519 -0.060 0.000 0.965 314 W CA -1.906 55.395 57.345 -0.073 0.000 1.589 314 W CB 0.540 29.959 29.460 -0.068 0.000 1.417 314 W HN 0.837 nan 8.180 nan 0.000 0.415 315 K N 2.332 122.795 120.400 0.105 0.000 2.419 315 K HA 0.953 5.272 4.320 -0.001 0.000 0.246 315 K C 0.182 176.719 176.600 -0.105 0.000 1.037 315 K CA -0.843 55.425 56.287 -0.031 0.000 0.982 315 K CB 1.371 33.865 32.500 -0.009 0.000 1.283 315 K HN 0.333 nan 8.250 nan 0.000 0.500 316 G N -1.551 107.180 108.800 -0.116 0.000 2.682 316 G HA2 0.665 4.624 3.960 -0.001 0.000 0.290 316 G HA3 0.665 4.624 3.960 -0.001 0.000 0.290 316 G C -1.846 172.996 174.900 -0.097 0.000 1.425 316 G CA -0.519 44.507 45.100 -0.123 0.000 0.807 316 G HN 0.779 nan 8.290 nan 0.000 0.482 317 A N -0.794 121.972 122.820 -0.090 0.000 2.586 317 A HA 0.637 4.956 4.320 -0.001 0.000 0.298 317 A C -1.722 175.834 177.584 -0.048 0.000 1.013 317 A CA -0.505 51.481 52.037 -0.085 0.000 0.707 317 A CB 0.520 19.493 19.000 -0.046 0.000 1.276 317 A HN 0.904 nan 8.150 nan 0.000 0.414 318 I N 1.686 122.218 120.570 -0.064 0.000 2.707 318 I HA 0.763 4.932 4.170 -0.001 0.000 0.309 318 I C 0.909 177.172 176.117 0.243 0.000 1.001 318 I CA -0.095 61.246 61.300 0.069 0.000 1.129 318 I CB 0.959 38.918 38.000 -0.070 0.000 1.308 318 I HN 0.917 nan 8.210 nan 0.000 0.466 319 F N 2.795 122.851 119.950 0.176 0.000 2.216 319 F HA -0.312 4.214 4.527 -0.001 0.000 0.313 319 F C 1.313 177.199 175.800 0.143 0.000 1.030 319 F CA 1.373 59.464 58.000 0.152 0.000 0.956 319 F CB -1.345 37.639 39.000 -0.027 0.000 4.025 319 F HN 0.554 nan 8.300 nan 0.000 0.164 320 G N -0.612 108.225 108.800 0.062 0.000 4.424 320 G HA2 0.547 4.506 3.960 -0.001 0.000 0.287 320 G HA3 0.547 4.506 3.960 -0.001 0.000 0.287 320 G C 0.727 175.471 174.900 -0.259 0.000 1.023 320 G CA 1.050 46.083 45.100 -0.111 0.000 0.790 320 G HN 1.997 nan 8.290 nan 0.000 0.468 321 G N -0.120 108.633 108.800 -0.079 0.000 2.199 321 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.254 321 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.254 321 G C 0.197 175.085 174.900 -0.020 0.000 0.982 321 G CA -0.156 44.898 45.100 -0.078 0.000 0.632 321 G HN 0.345 nan 8.290 nan 0.000 0.529 322 F N 2.826 122.774 119.950 -0.003 0.000 2.487 322 F HA 0.453 4.979 4.527 -0.001 0.000 0.364 322 F C 1.346 177.251 175.800 0.175 0.000 1.126 322 F CA -0.404 57.600 58.000 0.007 0.000 1.135 322 F CB 0.444 39.308 39.000 -0.228 0.000 1.127 322 F HN 0.063 nan 8.300 nan 0.000 0.559 323 K N 1.258 121.858 120.400 0.332 0.000 2.443 323 K HA -0.074 4.245 4.320 -0.001 0.000 0.268 323 K C 1.336 178.102 176.600 0.277 0.000 0.971 323 K CA 0.281 56.712 56.287 0.239 0.000 0.902 323 K CB 0.359 32.957 32.500 0.164 0.000 0.950 323 K HN 0.596 nan 8.250 nan 0.000 0.525 324 S N 0.426 116.225 115.700 0.164 0.000 2.370 324 S HA 0.024 4.493 4.470 -0.001 0.000 0.214 324 S C 1.051 175.708 174.600 0.096 0.000 1.033 324 S CA 0.555 58.825 58.200 0.116 0.000 0.941 324 S CB 0.136 63.297 63.200 -0.064 0.000 0.886 324 S HN 0.388 nan 8.310 nan 0.000 0.521 325 K N 1.490 121.921 120.400 0.051 0.000 2.555 325 K HA 0.042 4.362 4.320 -0.001 0.000 0.193 325 K C -0.000 176.630 176.600 0.050 0.000 1.032 325 K CA 0.614 56.925 56.287 0.039 0.000 1.004 325 K CB -0.056 32.458 32.500 0.023 0.000 0.804 325 K HN 0.444 nan 8.250 nan 0.000 0.496 326 D N -1.263 119.178 120.400 0.069 0.000 2.479 326 D HA 0.029 4.668 4.640 -0.001 0.000 0.216 326 D C 1.258 177.590 176.300 0.053 0.000 1.110 326 D CA 0.294 54.331 54.000 0.062 0.000 0.841 326 D CB 0.756 41.601 40.800 0.075 0.000 1.040 326 D HN 0.027 nan 8.370 nan 0.000 0.505 327 S N 0.884 116.612 115.700 0.048 0.000 2.694 327 S HA -0.046 4.423 4.470 -0.001 0.000 0.225 327 S C 2.299 176.867 174.600 -0.053 0.000 1.012 327 S CA 0.564 58.739 58.200 -0.041 0.000 0.896 327 S CB -0.848 62.279 63.200 -0.122 0.000 0.838 327 S HN 0.108 nan 8.310 nan 0.000 0.604 328 V N 2.586 122.507 119.914 0.013 0.000 2.363 328 V HA -0.146 3.973 4.120 -0.001 0.000 0.254 328 V C -0.668 175.442 176.094 0.027 0.000 1.074 328 V CA 2.149 64.477 62.300 0.046 0.000 1.069 328 V CB -2.390 29.505 31.823 0.119 0.000 0.659 328 V HN 0.294 nan 8.190 nan 0.000 0.455 329 P HA -0.175 nan 4.420 nan 0.000 0.213 329 P C 1.735 179.046 177.300 0.019 0.000 1.170 329 P CA 2.499 65.612 63.100 0.022 0.000 0.898 329 P CB -0.246 31.468 31.700 0.023 0.000 0.787 330 K N -0.379 120.033 120.400 0.020 0.000 2.288 330 K HA -0.014 4.305 4.320 -0.001 0.000 0.201 330 K C 2.087 178.714 176.600 0.045 0.000 1.048 330 K CA 0.940 57.245 56.287 0.030 0.000 0.956 330 K CB -1.135 31.388 32.500 0.039 0.000 0.746 330 K HN 0.039 nan 8.250 nan 0.000 0.461 331 L N -0.158 121.087 121.223 0.037 0.000 2.007 331 L HA -0.125 4.214 4.340 -0.001 0.000 0.205 331 L C 2.210 179.150 176.870 0.117 0.000 1.073 331 L CA 0.961 55.872 54.840 0.119 0.000 0.744 331 L CB -0.460 41.622 42.059 0.037 0.000 0.898 331 L HN 0.035 nan 8.230 nan 0.000 0.435 332 V N 0.189 120.135 119.914 0.055 0.000 2.278 332 V HA -0.396 3.724 4.120 -0.001 0.000 0.251 332 V C 2.652 178.753 176.094 0.011 0.000 1.062 332 V CA 2.026 64.331 62.300 0.008 0.000 1.038 332 V CB -0.708 31.115 31.823 0.001 0.000 0.646 332 V HN 0.569 nan 8.190 nan 0.000 0.447 333 A N -1.189 121.634 122.820 0.005 0.000 2.131 333 A HA -0.256 4.063 4.320 -0.001 0.000 0.220 333 A C 1.950 179.500 177.584 -0.057 0.000 1.158 333 A CA 1.955 53.985 52.037 -0.012 0.000 0.665 333 A CB -0.448 18.554 19.000 0.003 0.000 0.795 333 A HN 0.623 nan 8.150 nan 0.000 0.460 334 D N -1.875 118.467 120.400 -0.096 0.000 2.271 334 D HA 0.013 4.652 4.640 -0.001 0.000 0.206 334 D C 1.490 177.511 176.300 -0.465 0.000 0.967 334 D CA 0.412 54.297 54.000 -0.192 0.000 0.867 334 D CB -0.150 40.624 40.800 -0.044 0.000 0.960 334 D HN 0.552 nan 8.370 nan 0.000 0.509 335 F N 1.505 120.998 119.950 -0.762 0.000 2.113 335 F HA -0.196 4.330 4.527 -0.001 0.000 0.297 335 F C 2.266 177.815 175.800 -0.418 0.000 1.103 335 F CA 1.098 58.612 58.000 -0.810 0.000 1.248 335 F CB 0.013 38.647 39.000 -0.611 0.000 0.999 335 F HN -0.201 nan 8.300 nan 0.000 0.475 336 M N 0.413 119.840 119.600 -0.288 0.000 2.202 336 M HA -0.165 4.315 4.480 -0.001 0.000 0.262 336 M C 2.256 178.389 176.300 -0.278 0.000 1.063 336 M CA 1.572 56.713 55.300 -0.266 0.000 1.097 336 M CB -1.751 30.786 32.600 -0.105 0.000 1.382 336 M HN 0.351 nan 8.290 nan 0.000 0.413 337 A N 0.083 122.754 122.820 -0.249 0.000 2.238 337 A HA 0.015 4.334 4.320 -0.001 0.000 0.208 337 A C 1.174 178.619 177.584 -0.232 0.000 1.177 337 A CA 0.453 52.376 52.037 -0.191 0.000 0.804 337 A CB -0.308 18.616 19.000 -0.128 0.000 0.823 337 A HN 0.451 nan 8.150 nan 0.000 0.482 338 K N -0.783 119.395 120.400 -0.369 0.000 3.148 338 K HA -0.199 4.120 4.320 -0.001 0.000 0.267 338 K C 0.210 176.677 176.600 -0.222 0.000 0.996 338 K CA 1.439 57.508 56.287 -0.363 0.000 0.737 338 K CB -2.233 30.104 32.500 -0.272 0.000 1.308 338 K HN 0.506 nan 8.250 nan 0.000 0.470 339 K N -0.034 120.213 120.400 -0.256 0.000 2.393 339 K HA 0.251 4.570 4.320 -0.001 0.000 0.193 339 K C 0.045 176.683 176.600 0.065 0.000 1.026 339 K CA 0.775 57.008 56.287 -0.089 0.000 1.064 339 K CB 0.178 32.639 32.500 -0.065 0.000 0.833 339 K HN 0.433 nan 8.250 nan 0.000 0.521 340 F N -3.701 116.237 119.950 -0.020 0.000 2.744 340 F HA 0.588 5.114 4.527 -0.001 0.000 0.311 340 F C -1.683 174.098 175.800 -0.031 0.000 1.144 340 F CA -1.673 56.321 58.000 -0.009 0.000 0.938 340 F CB 0.627 39.617 39.000 -0.017 0.000 1.292 340 F HN -0.290 nan 8.300 nan 0.000 0.444 341 A N 1.598 124.596 122.820 0.297 0.000 2.312 341 A HA 0.803 5.122 4.320 -0.001 0.000 0.328 341 A C -0.782 176.914 177.584 0.186 0.000 1.158 341 A CA -0.507 51.652 52.037 0.204 0.000 0.821 341 A CB 1.483 20.560 19.000 0.128 0.000 1.170 341 A HN 0.867 nan 8.150 nan 0.000 0.490 342 L N 0.785 122.121 121.223 0.189 0.000 3.184 342 L HA 0.261 4.600 4.340 -0.001 0.000 0.283 342 L C 0.274 177.172 176.870 0.047 0.000 1.218 342 L CA 0.732 55.596 54.840 0.041 0.000 1.028 342 L CB 0.188 42.177 42.059 -0.115 0.000 1.400 342 L HN 0.753 nan 8.230 nan 0.000 0.591 343 D N -0.303 120.142 120.400 0.075 0.000 2.431 343 D HA 0.113 4.753 4.640 -0.001 0.000 0.235 343 D C -1.017 175.305 176.300 0.037 0.000 0.980 343 D CA 0.501 54.530 54.000 0.049 0.000 0.912 343 D CB -0.555 40.275 40.800 0.050 0.000 1.056 343 D HN 0.092 nan 8.370 nan 0.000 0.494 344 P HA -0.022 nan 4.420 nan 0.000 0.234 344 P C 1.068 178.393 177.300 0.042 0.000 1.162 344 P CA 0.713 63.837 63.100 0.040 0.000 0.759 344 P CB -0.050 31.681 31.700 0.051 0.000 0.813 345 L N -1.677 119.574 121.223 0.046 0.000 2.470 345 L HA 0.235 4.574 4.340 -0.001 0.000 0.219 345 L C 1.256 178.147 176.870 0.035 0.000 1.071 345 L CA 0.067 54.937 54.840 0.051 0.000 0.850 345 L CB 0.241 42.339 42.059 0.065 0.000 1.040 345 L HN -0.096 nan 8.230 nan 0.000 0.475 346 I N -0.754 119.829 120.570 0.021 0.000 2.321 346 I HA 0.132 4.302 4.170 -0.001 0.000 0.291 346 I C 1.046 177.146 176.117 -0.029 0.000 0.998 346 I CA 0.180 61.485 61.300 0.009 0.000 1.227 346 I CB 1.329 39.333 38.000 0.008 0.000 1.368 346 I HN 0.111 nan 8.210 nan 0.000 0.466 347 T N 1.633 116.157 114.554 -0.050 0.000 2.955 347 T HA 0.343 4.693 4.350 -0.001 0.000 0.251 347 T C 0.012 174.420 174.700 -0.486 0.000 1.002 347 T CA 0.126 62.082 62.100 -0.239 0.000 0.970 347 T CB -0.159 68.584 68.868 -0.208 0.000 1.091 347 T HN 0.639 nan 8.240 nan 0.000 0.495 348 H N 0.349 119.414 119.070 -0.009 0.000 3.224 348 H HA 0.560 5.115 4.556 -0.001 0.000 0.331 348 H C -1.482 173.838 175.328 -0.013 0.000 1.002 348 H CA -0.780 55.260 56.048 -0.013 0.000 1.473 348 H CB 1.806 31.555 29.762 -0.021 0.000 1.830 348 H HN 0.033 nan 8.280 nan 0.000 0.485 349 V N 4.991 124.955 119.914 0.083 0.000 2.304 349 V HA 0.177 4.296 4.120 -0.001 0.000 0.262 349 V C 0.001 176.122 176.094 0.045 0.000 1.061 349 V CA -0.370 61.962 62.300 0.053 0.000 0.872 349 V CB 0.093 31.936 31.823 0.034 0.000 1.077 349 V HN 0.596 nan 8.190 nan 0.000 0.480 350 L N 7.135 128.377 121.223 0.031 0.000 2.295 350 L HA 0.499 4.839 4.340 -0.001 0.000 0.285 350 L C -2.215 174.641 176.870 -0.023 0.000 1.035 350 L CA -1.737 53.101 54.840 -0.002 0.000 0.806 350 L CB 2.412 44.450 42.059 -0.036 0.000 1.214 350 L HN 0.342 nan 8.230 nan 0.000 0.426 351 P HA 0.001 nan 4.420 nan 0.000 0.268 351 P C -0.263 176.983 177.300 -0.090 0.000 1.205 351 P CA -0.204 62.870 63.100 -0.044 0.000 0.771 351 P CB 0.368 32.050 31.700 -0.030 0.000 0.858 352 F N 2.804 122.550 119.950 -0.341 0.000 2.657 352 F HA -0.143 4.383 4.527 -0.001 0.000 0.347 352 F C 1.588 177.203 175.800 -0.309 0.000 1.180 352 F CA 1.447 59.163 58.000 -0.473 0.000 1.383 352 F CB 0.235 38.621 39.000 -1.023 0.000 1.077 352 F HN 0.676 nan 8.300 nan 0.000 0.622 353 E N -0.114 119.502 120.200 -0.973 0.000 4.372 353 E HA -0.299 4.050 4.350 -0.001 0.000 0.152 353 E C 0.258 176.606 176.600 -0.420 0.000 0.960 353 E CA 1.435 57.456 56.400 -0.631 0.000 2.654 353 E CB -0.899 28.634 29.700 -0.279 0.000 1.572 353 E HN 0.562 nan 8.360 nan 0.000 0.605 354 K N 1.133 121.345 120.400 -0.314 0.000 2.502 354 K HA 0.323 4.642 4.320 -0.001 0.000 0.244 354 K C 0.726 177.175 176.600 -0.250 0.000 1.249 354 K CA 0.153 56.310 56.287 -0.216 0.000 1.193 354 K CB 0.064 32.483 32.500 -0.135 0.000 1.674 354 K HN 0.315 nan 8.250 nan 0.000 0.302 355 I N -0.108 120.264 120.570 -0.330 0.000 3.971 355 I HA 0.032 4.201 4.170 -0.001 0.000 0.303 355 I C 0.543 176.574 176.117 -0.143 0.000 1.233 355 I CA 0.054 61.156 61.300 -0.330 0.000 1.346 355 I CB 0.434 38.027 38.000 -0.677 0.000 1.273 355 I HN 0.324 nan 8.210 nan 0.000 0.448 356 N N 1.326 119.909 118.700 -0.194 0.000 2.535 356 N HA -0.062 4.678 4.740 -0.001 0.000 0.203 356 N C 1.111 176.607 175.510 -0.023 0.000 1.301 356 N CA 0.235 53.231 53.050 -0.091 0.000 0.859 356 N CB 0.257 38.684 38.487 -0.100 0.000 1.055 356 N HN 0.433 nan 8.380 nan 0.000 0.457 357 E N -1.658 118.529 120.200 -0.022 0.000 2.444 357 E HA 0.059 4.408 4.350 -0.001 0.000 0.209 357 E C 1.728 178.297 176.600 -0.052 0.000 0.806 357 E CA -0.010 56.365 56.400 -0.041 0.000 1.240 357 E CB 0.298 29.951 29.700 -0.078 0.000 1.238 357 E HN 0.335 nan 8.360 nan 0.000 0.591 358 G N 0.287 109.059 108.800 -0.047 0.000 2.421 358 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.217 358 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.217 358 G C 1.218 176.051 174.900 -0.113 0.000 1.143 358 G CA 0.162 45.194 45.100 -0.114 0.000 0.784 358 G HN 0.071 nan 8.290 nan 0.000 0.541 359 F N 1.029 120.906 119.950 -0.121 0.000 2.206 359 F HA 0.097 4.623 4.527 -0.001 0.000 0.298 359 F C 2.017 177.792 175.800 -0.041 0.000 1.090 359 F CA 1.029 58.995 58.000 -0.056 0.000 1.323 359 F CB 0.174 39.169 39.000 -0.008 0.000 1.028 359 F HN 0.035 nan 8.300 nan 0.000 0.492 360 D N -0.497 119.988 120.400 0.142 0.000 2.363 360 D HA -0.017 4.622 4.640 -0.001 0.000 0.226 360 D C 1.829 178.118 176.300 -0.018 0.000 1.020 360 D CA 0.541 54.572 54.000 0.052 0.000 0.892 360 D CB 0.122 40.936 40.800 0.023 0.000 0.900 360 D HN 0.172 nan 8.370 nan 0.000 0.531 361 L N -0.429 120.756 121.223 -0.063 0.000 2.515 361 L HA 0.210 4.549 4.340 -0.001 0.000 0.223 361 L C 1.771 178.586 176.870 -0.091 0.000 1.079 361 L CA 0.430 55.188 54.840 -0.138 0.000 0.857 361 L CB 0.201 42.081 42.059 -0.298 0.000 1.050 361 L HN -0.003 nan 8.230 nan 0.000 0.476 362 L N -0.864 120.317 121.223 -0.070 0.000 1.982 362 L HA -0.140 4.199 4.340 -0.001 0.000 0.206 362 L C 2.422 179.285 176.870 -0.012 0.000 1.078 362 L CA 1.014 55.822 54.840 -0.052 0.000 0.749 362 L CB -0.258 41.751 42.059 -0.082 0.000 0.894 362 L HN 0.086 nan 8.230 nan 0.000 0.436 363 R N -0.721 119.786 120.500 0.012 0.000 2.294 363 R HA -0.155 4.184 4.340 -0.001 0.000 0.250 363 R C 1.888 178.199 176.300 0.019 0.000 1.181 363 R CA 1.122 57.242 56.100 0.033 0.000 1.016 363 R CB -0.242 30.092 30.300 0.057 0.000 0.869 363 R HN 0.353 nan 8.270 nan 0.000 0.476 364 S N -2.164 113.538 115.700 0.004 0.000 2.661 364 S HA 0.341 4.810 4.470 -0.001 0.000 0.162 364 S C 1.257 175.856 174.600 -0.003 0.000 0.788 364 S CA 0.471 58.670 58.200 -0.002 0.000 1.003 364 S CB 0.751 63.943 63.200 -0.013 0.000 0.713 364 S HN 0.472 nan 8.310 nan 0.000 0.519 365 G N 0.319 109.116 108.800 -0.005 0.000 4.511 365 G HA2 0.014 3.973 3.960 -0.001 0.000 0.220 365 G HA3 0.014 3.973 3.960 -0.001 0.000 0.220 365 G C 0.349 175.259 174.900 0.017 0.000 0.733 365 G CA -0.168 44.933 45.100 0.000 0.000 0.897 365 G HN 0.336 nan 8.290 nan 0.000 0.691 366 E N 0.450 120.663 120.200 0.022 0.000 2.285 366 E HA 0.098 4.447 4.350 -0.001 0.000 0.194 366 E C 0.751 177.466 176.600 0.192 0.000 0.997 366 E CA 0.623 57.064 56.400 0.069 0.000 0.845 366 E CB 0.511 30.230 29.700 0.031 0.000 0.782 366 E HN 0.275 nan 8.360 nan 0.000 0.491 367 S N -0.491 115.276 115.700 0.111 0.000 2.536 367 S HA 0.520 4.989 4.470 -0.001 0.000 0.298 367 S C 0.605 175.266 174.600 0.102 0.000 1.083 367 S CA -0.718 57.594 58.200 0.187 0.000 0.995 367 S CB 1.169 64.339 63.200 -0.050 0.000 1.058 367 S HN -0.003 nan 8.310 nan 0.000 0.488 368 I N 1.458 122.100 120.570 0.120 0.000 3.744 368 I HA 0.395 4.564 4.170 -0.001 0.000 0.240 368 I C 0.156 176.302 176.117 0.048 0.000 1.096 368 I CA -0.093 61.245 61.300 0.063 0.000 1.558 368 I CB 0.252 38.285 38.000 0.055 0.000 1.531 368 I HN 0.366 nan 8.210 nan 0.000 0.459 369 R N 1.133 121.671 120.500 0.064 0.000 2.412 369 R HA 0.245 4.584 4.340 -0.001 0.000 0.304 369 R C -0.720 175.623 176.300 0.071 0.000 1.066 369 R CA -0.225 55.900 56.100 0.042 0.000 0.923 369 R CB 0.815 31.135 30.300 0.032 0.000 1.156 369 R HN -0.037 nan 8.270 nan 0.000 0.513 370 T N 5.617 120.201 114.554 0.051 0.000 2.875 370 T HA 0.309 4.658 4.350 -0.001 0.000 0.307 370 T C 0.175 174.887 174.700 0.020 0.000 1.013 370 T CA -0.502 61.634 62.100 0.060 0.000 0.970 370 T CB -0.327 68.525 68.868 -0.027 0.000 0.986 370 T HN 0.254 nan 8.240 nan 0.000 0.536 371 I N 5.185 125.780 120.570 0.042 0.000 2.634 371 I HA 0.245 4.415 4.170 -0.001 0.000 0.284 371 I C 0.263 176.407 176.117 0.046 0.000 1.124 371 I CA -1.023 60.303 61.300 0.043 0.000 1.417 371 I CB 1.052 39.076 38.000 0.039 0.000 1.396 371 I HN 0.506 nan 8.210 nan 0.000 0.571 372 L N 6.502 127.769 121.223 0.073 0.000 2.504 372 L HA 0.235 4.575 4.340 -0.001 0.000 0.249 372 L C 0.647 177.573 176.870 0.092 0.000 1.120 372 L CA -0.288 54.590 54.840 0.064 0.000 0.997 372 L CB -0.015 42.105 42.059 0.102 0.000 1.349 372 L HN 0.800 nan 8.230 nan 0.000 0.439 373 T N -0.884 113.711 114.554 0.067 0.000 2.855 373 T HA 0.170 4.520 4.350 -0.001 0.000 0.322 373 T C 0.214 174.942 174.700 0.047 0.000 1.088 373 T CA 0.324 62.481 62.100 0.095 0.000 1.104 373 T CB 0.500 69.405 68.868 0.062 0.000 0.996 373 T HN 0.133 nan 8.240 nan 0.000 0.549 374 F N 0.000 119.953 119.950 0.006 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 374 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 374 F CB 0.000 38.912 39.000 -0.146 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574