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 3iyf_1_K DATA FIRST_RESID 7 DATA SEQUENCE VLPENMKRYM GRDAQRMNIL AGRIIAETVR STLGPKGMDK MLVDDLGDVV DATA SEQUENCE VTNDGVTILR EMSVEHPAAK MLIEVAKTQE KEVGDGTTTA VVVAGELLRK DATA SEQUENCE AEELLDQNVH PTIVVKGYQA AAQKAQELLK TIACEVGAQD KEILTKIAMT DATA SEQUENCE SITGKGAEKA KEKLAEIIVE AVSAVVDDEG KVDKDLIKIE KKSGASIDDT DATA SEQUENCE ELIKGVLVDK ERVSAQMPKK VTDAKIALLN CAIEETASEM LKDMVAEIKA DATA SEQUENCE SGANVLFCQK GIDDLAQHYL AKEGIVAARR VKKSDMEKLA KATGANVITN DATA SEQUENCE IKDLSAQDLG DAGLVEERKI SGDSMIFVEE CKHPKAVTML IRGTTEHVIE DATA SEQUENCE EVARAVDDAV GVVGCTIEDG RIVSGGGSTE VELSMKLREY AEGISGREQL DATA SEQUENCE AVRAFADALE VIPRTLAENA GLDAIEILVK VRAAHASNGN KCAGLNVFTG DATA SEQUENCE AVEDMCENGV VEPLRVKTQA IQSAAESTEM LLRIDDVIAA E 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.082 176.094 -0.019 0.000 1.182 7 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 7 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 8 L N 0.350 121.560 121.223 -0.023 0.000 2.409 8 L HA 0.734 5.074 4.340 0.000 0.000 0.255 8 L C -2.153 174.703 176.870 -0.023 0.000 1.027 8 L CA -1.768 53.056 54.840 -0.025 0.000 0.834 8 L CB 1.551 43.589 42.059 -0.035 0.000 1.426 8 L HN -0.040 nan 8.230 nan 0.000 0.411 9 P HA -0.005 nan 4.420 nan 0.000 0.302 9 P C -0.842 176.447 177.300 -0.019 0.000 1.301 9 P CA -0.368 62.721 63.100 -0.018 0.000 0.770 9 P CB -0.004 31.686 31.700 -0.016 0.000 1.458 10 E N 0.528 120.719 120.200 -0.016 0.000 2.465 10 E HA -0.026 4.324 4.350 0.000 0.000 0.260 10 E C 0.167 176.758 176.600 -0.017 0.000 0.980 10 E CA 0.274 56.666 56.400 -0.014 0.000 0.927 10 E CB -0.421 29.273 29.700 -0.010 0.000 0.934 10 E HN 0.470 nan 8.360 nan 0.000 0.459 11 N N 1.953 120.644 118.700 -0.016 0.000 2.077 11 N HA -0.338 4.402 4.740 0.000 0.000 0.205 11 N C 0.354 175.849 175.510 -0.024 0.000 1.390 11 N CA 1.434 54.475 53.050 -0.014 0.000 3.469 11 N CB -1.535 36.947 38.487 -0.008 0.000 0.768 11 N HN 0.707 nan 8.380 nan 0.000 0.384 12 M N -0.823 118.755 119.600 -0.036 0.000 7.319 12 M HA -0.213 4.267 4.480 0.000 0.000 0.567 12 M C -1.443 174.801 176.300 -0.093 0.000 0.480 12 M CA 2.065 57.332 55.300 -0.054 0.000 1.311 12 M CB -1.249 31.322 32.600 -0.050 0.000 0.421 12 M HN 0.427 nan 8.290 nan 0.000 0.475 13 K N 1.617 121.936 120.400 -0.136 0.000 4.157 13 K HA -0.175 4.145 4.320 0.000 0.000 0.523 13 K C -0.607 175.751 176.600 -0.404 0.000 1.426 13 K CA 1.040 57.171 56.287 -0.261 0.000 1.067 13 K CB -0.777 31.558 32.500 -0.274 0.000 1.856 13 K HN 0.443 nan 8.250 nan 0.000 0.269 14 R N 2.646 122.881 120.500 -0.441 0.000 2.265 14 R HA 0.270 4.610 4.340 0.000 0.000 0.319 14 R C -0.968 175.060 176.300 -0.453 0.000 1.006 14 R CA -0.660 55.222 56.100 -0.364 0.000 0.880 14 R CB 0.580 30.787 30.300 -0.156 0.000 1.077 14 R HN 0.586 nan 8.270 nan 0.000 0.454 15 Y N 2.987 123.299 120.300 0.021 0.000 2.488 15 Y HA 0.388 4.937 4.550 -0.000 0.000 0.330 15 Y C -0.784 175.129 175.900 0.021 0.000 1.013 15 Y CA -1.524 56.590 58.100 0.024 0.000 1.304 15 Y CB 0.445 38.918 38.460 0.023 0.000 1.098 15 Y HN 0.349 nan 8.280 nan 0.000 0.498 16 M N 1.694 121.405 119.600 0.184 0.000 2.530 16 M HA 0.989 5.469 4.480 0.000 0.000 0.307 16 M C 0.316 176.670 176.300 0.091 0.000 1.161 16 M CA -0.285 55.080 55.300 0.109 0.000 0.903 16 M CB 2.264 34.908 32.600 0.074 0.000 1.711 16 M HN 0.995 nan 8.290 nan 0.000 0.451 17 G N 2.010 110.847 108.800 0.062 0.000 2.525 17 G HA2 -0.297 3.664 3.960 0.000 0.000 0.248 17 G HA3 -0.297 3.664 3.960 0.000 0.000 0.248 17 G C 0.271 175.185 174.900 0.024 0.000 1.238 17 G CA 0.639 45.764 45.100 0.043 0.000 0.926 17 G HN 1.154 nan 8.290 nan 0.000 0.574 18 R N 0.317 120.824 120.500 0.011 0.000 2.103 18 R HA -0.144 4.197 4.340 0.000 0.000 0.242 18 R C 2.192 178.462 176.300 -0.050 0.000 1.142 18 R CA 2.759 58.849 56.100 -0.016 0.000 0.960 18 R CB -0.685 29.604 30.300 -0.018 0.000 0.858 18 R HN 0.606 nan 8.270 nan 0.000 0.439 19 D N -0.174 120.195 120.400 -0.052 0.000 2.133 19 D HA -0.166 4.474 4.640 0.000 0.000 0.195 19 D C 1.653 177.817 176.300 -0.227 0.000 0.997 19 D CA 1.854 55.748 54.000 -0.178 0.000 0.840 19 D CB -0.068 40.744 40.800 0.020 0.000 0.947 19 D HN 0.460 nan 8.370 nan 0.000 0.452 20 A N -0.094 122.723 122.820 -0.004 0.000 1.871 20 A HA -0.079 4.241 4.320 0.000 0.000 0.211 20 A C 2.011 179.596 177.584 0.001 0.000 1.207 20 A CA 1.014 53.085 52.037 0.057 0.000 0.620 20 A CB -0.706 18.359 19.000 0.109 0.000 0.860 20 A HN 0.060 nan 8.150 nan 0.000 0.450 21 Q N -0.374 119.420 119.800 -0.009 0.000 2.032 21 Q HA -0.335 4.005 4.340 0.000 0.000 0.217 21 Q C 2.281 178.255 176.000 -0.044 0.000 1.058 21 Q CA 3.165 58.953 55.803 -0.026 0.000 0.911 21 Q CB -0.349 28.371 28.738 -0.031 0.000 1.045 21 Q HN 0.646 nan 8.270 nan 0.000 0.429 22 R N -0.365 120.091 120.500 -0.074 0.000 2.097 22 R HA -0.235 4.105 4.340 0.000 0.000 0.236 22 R C 2.245 178.481 176.300 -0.106 0.000 1.135 22 R CA 2.209 58.253 56.100 -0.094 0.000 0.934 22 R CB -0.416 29.810 30.300 -0.124 0.000 0.846 22 R HN 0.385 nan 8.270 nan 0.000 0.431 23 M N 0.554 120.071 119.600 -0.138 0.000 2.405 23 M HA -0.336 4.144 4.480 0.000 0.000 0.256 23 M C 2.053 178.329 176.300 -0.041 0.000 1.067 23 M CA 2.527 57.757 55.300 -0.118 0.000 1.073 23 M CB -1.428 31.157 32.600 -0.024 0.000 1.273 23 M HN 0.407 nan 8.290 nan 0.000 0.443 24 N N 0.135 118.852 118.700 0.028 0.000 2.036 24 N HA -0.153 4.588 4.740 0.000 0.000 0.195 24 N C 1.746 177.271 175.510 0.024 0.000 1.037 24 N CA 1.415 54.500 53.050 0.058 0.000 0.855 24 N CB -0.128 38.388 38.487 0.049 0.000 1.033 24 N HN 0.225 nan 8.380 nan 0.000 0.423 25 I N 0.873 121.437 120.570 -0.010 0.000 2.094 25 I HA -0.228 3.943 4.170 0.000 0.000 0.234 25 I C 2.247 178.347 176.117 -0.027 0.000 1.063 25 I CA 0.664 61.952 61.300 -0.020 0.000 1.328 25 I CB -0.263 37.717 38.000 -0.033 0.000 1.058 25 I HN 0.132 nan 8.210 nan 0.000 0.400 26 L N 0.414 121.607 121.223 -0.051 0.000 2.082 26 L HA -0.366 3.974 4.340 0.000 0.000 0.223 26 L C 2.209 179.049 176.870 -0.051 0.000 1.086 26 L CA 2.121 56.923 54.840 -0.064 0.000 0.793 26 L CB -0.338 41.657 42.059 -0.105 0.000 0.896 26 L HN 0.377 nan 8.230 nan 0.000 0.441 27 A N -1.779 121.018 122.820 -0.038 0.000 2.275 27 A HA 0.237 4.557 4.320 0.000 0.000 0.212 27 A C 1.958 179.565 177.584 0.038 0.000 1.201 27 A CA 0.669 52.708 52.037 0.002 0.000 0.843 27 A CB -0.413 18.630 19.000 0.072 0.000 0.873 27 A HN 0.509 nan 8.150 nan 0.000 0.492 28 G N -0.069 108.742 108.800 0.018 0.000 2.518 28 G HA2 -0.068 3.892 3.960 0.000 0.000 0.213 28 G HA3 -0.068 3.892 3.960 0.000 0.000 0.213 28 G C 1.623 176.523 174.900 -0.001 0.000 1.226 28 G CA 0.339 45.446 45.100 0.011 0.000 0.822 28 G HN 0.440 nan 8.290 nan 0.000 0.546 29 R N -0.343 120.151 120.500 -0.011 0.000 2.153 29 R HA 0.249 4.589 4.340 0.000 0.000 0.218 29 R C 2.514 178.805 176.300 -0.016 0.000 1.072 29 R CA 0.186 56.276 56.100 -0.016 0.000 0.990 29 R CB -0.230 30.057 30.300 -0.021 0.000 0.889 29 R HN 0.342 nan 8.270 nan 0.000 0.452 30 I N 1.723 122.284 120.570 -0.015 0.000 2.099 30 I HA -0.315 3.855 4.170 0.000 0.000 0.239 30 I C 2.444 178.557 176.117 -0.007 0.000 1.066 30 I CA 1.369 62.661 61.300 -0.013 0.000 1.324 30 I CB -0.373 37.617 38.000 -0.015 0.000 1.037 30 I HN 0.183 nan 8.210 nan 0.000 0.401 31 I N 0.182 120.751 120.570 -0.001 0.000 2.181 31 I HA -0.338 3.832 4.170 0.000 0.000 0.247 31 I C 2.542 178.657 176.117 -0.004 0.000 1.081 31 I CA 2.181 63.482 61.300 0.002 0.000 1.340 31 I CB -1.408 36.596 38.000 0.006 0.000 1.036 31 I HN 0.171 nan 8.210 nan 0.000 0.417 32 A N 1.540 124.356 122.820 -0.008 0.000 1.843 32 A HA -0.130 4.190 4.320 0.000 0.000 0.213 32 A C 2.185 179.760 177.584 -0.015 0.000 1.202 32 A CA 1.334 53.364 52.037 -0.013 0.000 0.607 32 A CB -0.820 18.170 19.000 -0.017 0.000 0.847 32 A HN 0.553 nan 8.150 nan 0.000 0.445 33 E N -0.371 119.820 120.200 -0.015 0.000 2.187 33 E HA -0.183 4.167 4.350 0.000 0.000 0.199 33 E C 1.947 178.539 176.600 -0.013 0.000 1.004 33 E CA 1.663 58.054 56.400 -0.015 0.000 0.813 33 E CB -0.460 29.230 29.700 -0.015 0.000 0.736 33 E HN 0.620 nan 8.360 nan 0.000 0.468 34 T N 0.925 115.473 114.554 -0.010 0.000 2.545 34 T HA -0.143 4.207 4.350 0.000 0.000 0.261 34 T C 1.922 176.616 174.700 -0.009 0.000 1.097 34 T CA 1.882 63.977 62.100 -0.008 0.000 1.189 34 T CB -0.279 68.586 68.868 -0.004 0.000 0.863 34 T HN 0.141 nan 8.240 nan 0.000 0.405 35 V N 2.328 122.236 119.914 -0.009 0.000 3.623 35 V HA 0.103 4.223 4.120 0.000 0.000 0.274 35 V C 2.048 178.134 176.094 -0.013 0.000 1.244 35 V CA 0.729 63.023 62.300 -0.010 0.000 1.182 35 V CB -1.503 30.316 31.823 -0.007 0.000 0.925 35 V HN 0.480 nan 8.190 nan 0.000 0.462 36 R N 1.304 121.794 120.500 -0.016 0.000 2.090 36 R HA 0.007 4.347 4.340 0.000 0.000 0.219 36 R C 2.008 178.296 176.300 -0.020 0.000 1.100 36 R CA 1.201 57.289 56.100 -0.020 0.000 0.991 36 R CB -1.130 29.158 30.300 -0.021 0.000 0.893 36 R HN 0.471 nan 8.270 nan 0.000 0.443 37 S N 0.971 116.660 115.700 -0.017 0.000 2.547 37 S HA -0.189 4.282 4.470 0.000 0.000 0.255 37 S C 1.534 176.124 174.600 -0.016 0.000 0.977 37 S CA 1.468 59.658 58.200 -0.017 0.000 0.960 37 S CB -0.649 62.542 63.200 -0.015 0.000 0.746 37 S HN 0.711 nan 8.310 nan 0.000 0.532 38 T N -0.170 114.374 114.554 -0.016 0.000 3.115 38 T HA 0.280 4.630 4.350 0.000 0.000 0.235 38 T C 0.574 175.264 174.700 -0.015 0.000 0.999 38 T CA -0.426 61.666 62.100 -0.013 0.000 1.276 38 T CB -0.692 68.171 68.868 -0.009 0.000 0.967 38 T HN 0.214 nan 8.240 nan 0.000 0.420 39 L N 2.586 123.799 121.223 -0.017 0.000 2.456 39 L HA 0.478 4.818 4.340 0.000 0.000 0.272 39 L C 1.075 177.929 176.870 -0.027 0.000 1.189 39 L CA 1.769 56.598 54.840 -0.019 0.000 0.846 39 L CB -0.207 41.843 42.059 -0.017 0.000 1.111 39 L HN 1.026 nan 8.230 nan 0.000 0.475 40 G N 3.923 112.707 108.800 -0.027 0.000 2.527 40 G HA2 -0.204 3.756 3.960 0.000 0.000 0.227 40 G HA3 -0.204 3.756 3.960 0.000 0.000 0.227 40 G C -2.125 172.750 174.900 -0.043 0.000 1.291 40 G CA -0.096 44.980 45.100 -0.039 0.000 0.904 40 G HN 0.582 nan 8.290 nan 0.000 0.577 41 P HA 0.250 nan 4.420 nan 0.000 0.252 41 P C 0.250 177.509 177.300 -0.068 0.000 1.218 41 P CA 0.860 63.908 63.100 -0.087 0.000 0.807 41 P CB 0.398 31.977 31.700 -0.202 0.000 1.072 42 K N 0.863 121.225 120.400 -0.064 0.000 3.084 42 K HA 0.537 4.858 4.320 0.000 0.000 0.172 42 K C 0.032 176.612 176.600 -0.034 0.000 1.078 42 K CA -0.232 56.026 56.287 -0.048 0.000 0.875 42 K CB 1.242 33.706 32.500 -0.059 0.000 1.064 42 K HN -0.012 nan 8.250 nan 0.000 0.597 43 G N 1.315 110.100 108.800 -0.025 0.000 2.668 43 G HA2 0.454 4.414 3.960 0.000 0.000 0.284 43 G HA3 0.454 4.414 3.960 0.000 0.000 0.284 43 G C -0.584 174.309 174.900 -0.012 0.000 1.456 43 G CA -0.569 44.519 45.100 -0.019 0.000 1.214 43 G HN -0.023 nan 8.290 nan 0.000 0.568 44 M N 2.259 121.852 119.600 -0.011 0.000 2.363 44 M HA 0.345 4.825 4.480 0.000 0.000 0.343 44 M C -0.124 176.172 176.300 -0.007 0.000 1.165 44 M CA -0.798 54.497 55.300 -0.008 0.000 1.046 44 M CB 1.524 34.119 32.600 -0.008 0.000 1.648 44 M HN 0.486 nan 8.290 nan 0.000 0.452 45 D N 2.536 122.933 120.400 -0.006 0.000 2.274 45 D HA 0.379 5.020 4.640 0.000 0.000 0.256 45 D C -0.208 176.089 176.300 -0.005 0.000 1.274 45 D CA 0.129 54.126 54.000 -0.005 0.000 0.998 45 D CB 0.698 41.494 40.800 -0.006 0.000 1.139 45 D HN 0.357 nan 8.370 nan 0.000 0.540 46 K N -0.954 119.444 120.400 -0.004 0.000 2.622 46 K HA 0.295 4.615 4.320 0.000 0.000 0.273 46 K C -1.175 175.424 176.600 -0.002 0.000 0.957 46 K CA -0.498 55.787 56.287 -0.003 0.000 0.861 46 K CB 2.122 34.621 32.500 -0.002 0.000 1.405 46 K HN 0.300 nan 8.250 nan 0.000 0.406 47 M N 4.942 124.542 119.600 -0.001 0.000 2.018 47 M HA 0.359 4.839 4.480 0.000 0.000 0.311 47 M C -1.479 174.822 176.300 0.001 0.000 0.928 47 M CA -0.710 54.590 55.300 -0.000 0.000 0.911 47 M CB 0.544 33.144 32.600 -0.001 0.000 1.447 47 M HN 0.521 nan 8.290 nan 0.000 0.407 48 L N 4.344 125.569 121.223 0.003 0.000 2.468 48 L HA 0.724 5.064 4.340 0.000 0.000 0.254 48 L C -0.504 176.369 176.870 0.004 0.000 1.171 48 L CA -0.956 53.886 54.840 0.004 0.000 0.809 48 L CB 1.164 43.226 42.059 0.005 0.000 1.155 48 L HN 0.447 nan 8.230 nan 0.000 0.473 49 V N -1.116 118.801 119.914 0.005 0.000 2.777 49 V HA 0.337 4.457 4.120 0.000 0.000 0.306 49 V C -0.921 175.176 176.094 0.006 0.000 1.112 49 V CA -0.969 61.334 62.300 0.005 0.000 0.917 49 V CB 1.714 33.539 31.823 0.004 0.000 1.018 49 V HN 0.858 nan 8.190 nan 0.000 0.426 50 D N 1.054 121.457 120.400 0.006 0.000 2.595 50 D HA 0.329 4.969 4.640 0.000 0.000 0.268 50 D C 0.690 176.993 176.300 0.006 0.000 1.181 50 D CA -0.455 53.549 54.000 0.006 0.000 1.085 50 D CB 0.484 41.288 40.800 0.006 0.000 1.186 50 D HN 0.298 nan 8.370 nan 0.000 0.621 51 D N -0.544 119.859 120.400 0.006 0.000 2.204 51 D HA -0.171 4.469 4.640 0.000 0.000 0.189 51 D C 2.013 178.316 176.300 0.005 0.000 1.006 51 D CA 1.582 55.585 54.000 0.005 0.000 0.855 51 D CB -0.316 40.487 40.800 0.005 0.000 0.946 51 D HN 0.385 nan 8.370 nan 0.000 0.448 52 L N -0.845 120.381 121.223 0.005 0.000 2.201 52 L HA 0.023 4.363 4.340 0.000 0.000 0.212 52 L C 1.888 178.760 176.870 0.005 0.000 1.105 52 L CA 0.830 55.673 54.840 0.005 0.000 0.775 52 L CB -0.554 41.508 42.059 0.005 0.000 0.913 52 L HN 0.222 nan 8.230 nan 0.000 0.440 53 G N -0.233 108.570 108.800 0.005 0.000 2.159 53 G HA2 -0.277 3.683 3.960 0.000 0.000 0.256 53 G HA3 -0.277 3.683 3.960 0.000 0.000 0.256 53 G C 0.050 174.952 174.900 0.005 0.000 0.977 53 G CA 0.203 45.306 45.100 0.005 0.000 0.652 53 G HN 0.350 nan 8.290 nan 0.000 0.531 54 D N 0.544 120.947 120.400 0.006 0.000 2.531 54 D HA 0.344 4.984 4.640 0.000 0.000 0.239 54 D C 0.871 177.175 176.300 0.006 0.000 1.144 54 D CA 1.034 55.038 54.000 0.006 0.000 0.869 54 D CB 1.095 41.900 40.800 0.007 0.000 1.160 54 D HN 1.007 nan 8.370 nan 0.000 0.484 55 V N 1.943 121.861 119.914 0.006 0.000 2.378 55 V HA 0.625 4.745 4.120 0.000 0.000 0.288 55 V C -0.352 175.746 176.094 0.007 0.000 1.016 55 V CA -0.799 61.504 62.300 0.006 0.000 0.840 55 V CB 1.635 33.460 31.823 0.004 0.000 0.994 55 V HN 0.180 nan 8.190 nan 0.000 0.431 56 V N 5.170 125.088 119.914 0.007 0.000 2.448 56 V HA 0.567 4.687 4.120 0.000 0.000 0.295 56 V C -0.067 176.031 176.094 0.006 0.000 1.025 56 V CA -0.577 61.728 62.300 0.009 0.000 0.859 56 V CB 1.701 33.531 31.823 0.010 0.000 0.988 56 V HN 0.767 nan 8.190 nan 0.000 0.431 57 V N 4.566 124.484 119.914 0.006 0.000 2.357 57 V HA 0.720 4.841 4.120 0.000 0.000 0.284 57 V C 0.167 176.264 176.094 0.005 0.000 1.018 57 V CA -0.163 62.138 62.300 0.001 0.000 0.841 57 V CB 1.723 33.542 31.823 -0.006 0.000 0.991 57 V HN 1.095 nan 8.190 nan 0.000 0.437 58 T N 0.189 114.746 114.554 0.005 0.000 2.933 58 T HA 0.370 4.720 4.350 0.000 0.000 0.305 58 T C 0.313 175.016 174.700 0.005 0.000 1.092 58 T CA -0.694 61.410 62.100 0.008 0.000 1.008 58 T CB 2.228 71.102 68.868 0.011 0.000 1.102 58 T HN 0.342 nan 8.240 nan 0.000 0.469 59 N N 0.631 119.334 118.700 0.005 0.000 2.368 59 N HA 0.001 4.741 4.740 0.000 0.000 0.178 59 N C -0.183 175.328 175.510 0.002 0.000 1.021 59 N CA 0.444 53.496 53.050 0.002 0.000 0.875 59 N CB -0.019 38.469 38.487 0.002 0.000 1.020 59 N HN 0.723 nan 8.380 nan 0.000 0.433 60 D N -0.541 119.862 120.400 0.005 0.000 2.348 60 D HA 0.257 4.898 4.640 0.000 0.000 0.253 60 D C 1.011 177.314 176.300 0.004 0.000 1.161 60 D CA -0.007 53.996 54.000 0.005 0.000 0.876 60 D CB 1.323 42.128 40.800 0.009 0.000 1.160 60 D HN 0.331 nan 8.370 nan 0.000 0.459 61 G N 2.394 111.195 108.800 0.001 0.000 2.572 61 G HA2 -0.139 3.822 3.960 0.000 0.000 0.216 61 G HA3 -0.139 3.822 3.960 0.000 0.000 0.216 61 G C 1.511 176.412 174.900 0.002 0.000 1.133 61 G CA 0.437 45.538 45.100 0.001 0.000 0.791 61 G HN 0.452 nan 8.290 nan 0.000 0.538 62 V N 0.930 120.846 119.914 0.003 0.000 2.214 62 V HA -0.209 3.911 4.120 0.000 0.000 0.245 62 V C 2.832 178.929 176.094 0.005 0.000 1.047 62 V CA 3.112 65.414 62.300 0.004 0.000 0.998 62 V CB -0.854 30.972 31.823 0.004 0.000 0.633 62 V HN 0.344 nan 8.190 nan 0.000 0.446 63 T N 0.435 114.992 114.554 0.006 0.000 2.849 63 T HA -0.127 4.224 4.350 0.000 0.000 0.270 63 T C 1.675 176.379 174.700 0.007 0.000 1.066 63 T CA 1.937 64.042 62.100 0.007 0.000 1.130 63 T CB -0.436 68.437 68.868 0.009 0.000 0.864 63 T HN 0.509 nan 8.240 nan 0.000 0.481 64 I N 0.523 121.097 120.570 0.006 0.000 2.454 64 I HA -0.099 4.072 4.170 0.000 0.000 0.254 64 I C 1.437 177.557 176.117 0.006 0.000 1.156 64 I CA 0.833 62.136 61.300 0.005 0.000 1.433 64 I CB -0.058 37.944 38.000 0.003 0.000 1.082 64 I HN 0.228 nan 8.210 nan 0.000 0.432 65 L N -0.453 120.773 121.223 0.006 0.000 2.664 65 L HA 0.136 4.476 4.340 0.000 0.000 0.233 65 L C 2.213 179.088 176.870 0.007 0.000 1.113 65 L CA 0.676 55.520 54.840 0.007 0.000 0.896 65 L CB -1.108 40.955 42.059 0.007 0.000 1.163 65 L HN 0.190 nan 8.230 nan 0.000 0.497 66 R N 0.517 121.021 120.500 0.006 0.000 2.066 66 R HA -0.110 4.230 4.340 0.000 0.000 0.232 66 R C 2.067 178.371 176.300 0.007 0.000 1.131 66 R CA 1.322 57.425 56.100 0.006 0.000 0.955 66 R CB 0.390 30.694 30.300 0.006 0.000 0.851 66 R HN 0.177 nan 8.270 nan 0.000 0.432 67 E N 0.213 120.417 120.200 0.007 0.000 2.042 67 E HA -0.066 4.284 4.350 0.000 0.000 0.189 67 E C 0.767 177.371 176.600 0.007 0.000 0.974 67 E CA 0.329 56.733 56.400 0.007 0.000 0.806 67 E CB -0.161 29.543 29.700 0.007 0.000 0.769 67 E HN 0.165 nan 8.360 nan 0.000 0.451 68 M N 2.348 121.952 119.600 0.008 0.000 3.611 68 M HA -0.139 4.341 4.480 0.000 0.000 0.203 68 M C 0.159 176.466 176.300 0.010 0.000 1.997 68 M CA 0.311 55.616 55.300 0.009 0.000 1.855 68 M CB -1.677 30.929 32.600 0.009 0.000 1.537 68 M HN -0.094 nan 8.290 nan 0.000 0.497 69 S N 0.992 116.698 115.700 0.010 0.000 3.758 69 S HA -0.071 4.400 4.470 0.000 0.000 0.202 69 S C 0.185 174.795 174.600 0.017 0.000 0.376 69 S CA -0.267 57.940 58.200 0.012 0.000 1.497 69 S CB -0.754 62.453 63.200 0.011 0.000 1.334 69 S HN 0.391 nan 8.310 nan 0.000 0.326 70 V N 5.378 125.304 119.914 0.020 0.000 2.673 70 V HA 0.064 4.184 4.120 0.000 0.000 0.303 70 V C 1.701 177.817 176.094 0.037 0.000 1.046 70 V CA 0.683 63.001 62.300 0.029 0.000 1.126 70 V CB 0.453 32.291 31.823 0.025 0.000 0.934 70 V HN 0.908 nan 8.190 nan 0.000 0.487 71 E N 2.795 123.032 120.200 0.061 0.000 2.201 71 E HA -0.049 4.301 4.350 0.000 0.000 0.193 71 E C 0.430 177.091 176.600 0.101 0.000 0.957 71 E CA 0.000 56.447 56.400 0.078 0.000 0.858 71 E CB 0.028 29.784 29.700 0.094 0.000 0.816 71 E HN 0.756 nan 8.360 nan 0.000 0.475 72 H N 4.122 123.199 119.070 0.012 0.000 3.086 72 H HA 0.071 4.627 4.556 0.000 0.000 0.265 72 H C -1.579 173.758 175.328 0.014 0.000 1.092 72 H CA -1.765 54.292 56.048 0.015 0.000 1.487 72 H CB 1.276 31.046 29.762 0.014 0.000 1.514 72 H HN -0.000 nan 8.280 nan 0.000 0.497 73 P HA -0.178 nan 4.420 nan 0.000 0.223 73 P C 0.834 178.063 177.300 -0.118 0.000 1.144 73 P CA 1.343 64.327 63.100 -0.194 0.000 0.783 73 P CB 0.304 31.875 31.700 -0.214 0.000 0.771 74 A N 0.974 123.726 122.820 -0.114 0.000 1.855 74 A HA 0.159 4.479 4.320 0.000 0.000 0.213 74 A C 2.490 180.090 177.584 0.026 0.000 1.195 74 A CA 1.540 53.575 52.037 -0.003 0.000 0.610 74 A CB -1.585 17.464 19.000 0.082 0.000 0.837 74 A HN 0.165 nan 8.150 nan 0.000 0.444 75 A N -0.241 122.622 122.820 0.072 0.000 2.144 75 A HA -0.318 4.002 4.320 0.000 0.000 0.225 75 A C 1.942 179.545 177.584 0.033 0.000 1.181 75 A CA 2.505 54.583 52.037 0.068 0.000 0.680 75 A CB -0.517 18.559 19.000 0.126 0.000 0.819 75 A HN 0.565 nan 8.150 nan 0.000 0.485 76 K N -1.400 119.005 120.400 0.010 0.000 2.361 76 K HA 0.204 4.524 4.320 0.000 0.000 0.194 76 K C 1.498 178.098 176.600 -0.001 0.000 1.032 76 K CA 0.746 57.033 56.287 0.001 0.000 1.048 76 K CB 0.076 32.569 32.500 -0.013 0.000 0.842 76 K HN 0.714 nan 8.250 nan 0.000 0.526 77 M N -0.450 119.150 119.600 -0.000 0.000 2.659 77 M HA 0.084 4.564 4.480 0.000 0.000 0.243 77 M C 1.260 177.565 176.300 0.008 0.000 1.111 77 M CA 1.134 56.435 55.300 0.003 0.000 1.070 77 M CB 0.124 32.724 32.600 0.001 0.000 1.525 77 M HN -0.040 nan 8.290 nan 0.000 0.517 78 L N -0.626 120.603 121.223 0.010 0.000 2.701 78 L HA 0.234 4.575 4.340 0.000 0.000 0.238 78 L C 1.872 178.748 176.870 0.009 0.000 1.106 78 L CA -0.035 54.812 54.840 0.011 0.000 0.898 78 L CB 0.183 42.251 42.059 0.014 0.000 1.188 78 L HN 0.200 nan 8.230 nan 0.000 0.508 79 I N 0.625 121.200 120.570 0.008 0.000 2.454 79 I HA -0.250 3.921 4.170 0.000 0.000 0.254 79 I C 1.864 177.985 176.117 0.006 0.000 1.156 79 I CA 1.802 63.106 61.300 0.007 0.000 1.433 79 I CB -0.138 37.865 38.000 0.006 0.000 1.082 79 I HN 0.321 nan 8.210 nan 0.000 0.432 80 E N -0.750 119.454 120.200 0.006 0.000 2.479 80 E HA -0.000 4.350 4.350 0.000 0.000 0.193 80 E C 1.955 178.559 176.600 0.007 0.000 1.049 80 E CA 0.673 57.076 56.400 0.005 0.000 0.870 80 E CB 0.027 29.730 29.700 0.004 0.000 0.944 80 E HN 0.446 nan 8.360 nan 0.000 0.492 81 V N -0.094 119.824 119.914 0.008 0.000 2.535 81 V HA 0.048 4.168 4.120 0.000 0.000 0.246 81 V C 2.105 178.203 176.094 0.007 0.000 1.045 81 V CA 1.450 63.755 62.300 0.009 0.000 1.058 81 V CB -0.229 31.601 31.823 0.011 0.000 0.689 81 V HN 0.275 nan 8.190 nan 0.000 0.461 82 A N -0.869 121.954 122.820 0.005 0.000 2.085 82 A HA 0.155 4.475 4.320 0.000 0.000 0.208 82 A C 2.147 179.733 177.584 0.004 0.000 1.191 82 A CA 0.566 52.606 52.037 0.004 0.000 0.799 82 A CB -0.200 18.802 19.000 0.003 0.000 0.877 82 A HN 0.303 nan 8.150 nan 0.000 0.473 83 K N 0.157 120.560 120.400 0.004 0.000 2.056 83 K HA -0.288 4.032 4.320 0.000 0.000 0.225 83 K C 1.866 178.468 176.600 0.004 0.000 1.053 83 K CA 2.661 58.950 56.287 0.004 0.000 0.966 83 K CB -0.655 31.848 32.500 0.004 0.000 0.735 83 K HN 0.514 nan 8.250 nan 0.000 0.455 84 T N 0.352 114.909 114.554 0.005 0.000 2.788 84 T HA -0.156 4.194 4.350 0.000 0.000 0.268 84 T C 1.867 176.570 174.700 0.005 0.000 1.044 84 T CA 1.522 63.625 62.100 0.005 0.000 1.139 84 T CB -0.177 68.694 68.868 0.006 0.000 0.867 84 T HN 0.280 nan 8.240 nan 0.000 0.454 85 Q N 0.803 120.606 119.800 0.005 0.000 2.187 85 Q HA -0.022 4.319 4.340 0.000 0.000 0.199 85 Q C 2.155 178.157 176.000 0.004 0.000 0.957 85 Q CA 1.085 56.891 55.803 0.005 0.000 0.857 85 Q CB -0.228 28.513 28.738 0.005 0.000 0.929 85 Q HN 0.503 nan 8.270 nan 0.000 0.453 86 E N 1.089 121.290 120.200 0.003 0.000 2.007 86 E HA -0.254 4.096 4.350 0.000 0.000 0.203 86 E C 1.539 178.141 176.600 0.002 0.000 1.020 86 E CA 2.183 58.585 56.400 0.003 0.000 0.845 86 E CB -0.405 29.297 29.700 0.003 0.000 0.779 86 E HN 0.231 nan 8.360 nan 0.000 0.466 87 K N 0.029 120.431 120.400 0.002 0.000 2.173 87 K HA -0.204 4.116 4.320 0.000 0.000 0.207 87 K C 2.219 178.819 176.600 0.001 0.000 1.046 87 K CA 2.100 58.388 56.287 0.001 0.000 0.929 87 K CB -0.090 32.411 32.500 0.001 0.000 0.720 87 K HN 0.382 nan 8.250 nan 0.000 0.453 88 E N -0.862 119.339 120.200 0.002 0.000 2.034 88 E HA -0.076 4.274 4.350 0.000 0.000 0.192 88 E C 1.966 178.566 176.600 0.001 0.000 0.963 88 E CA 0.851 57.252 56.400 0.002 0.000 0.831 88 E CB -0.196 29.505 29.700 0.003 0.000 0.801 88 E HN 0.047 nan 8.360 nan 0.000 0.463 89 V N -0.797 119.119 119.914 0.002 0.000 2.374 89 V HA 0.167 4.287 4.120 0.000 0.000 0.241 89 V C 1.243 177.338 176.094 0.002 0.000 1.034 89 V CA 2.185 64.486 62.300 0.002 0.000 1.037 89 V CB 0.439 32.264 31.823 0.002 0.000 0.682 89 V HN 0.595 nan 8.190 nan 0.000 0.463 90 G N -0.902 107.899 108.800 0.002 0.000 3.246 90 G HA2 -0.155 3.805 3.960 0.000 0.000 0.196 90 G HA3 -0.155 3.805 3.960 0.000 0.000 0.196 90 G C -0.274 174.628 174.900 0.003 0.000 2.019 90 G CA -0.036 45.065 45.100 0.002 0.000 1.385 90 G HN 0.475 nan 8.290 nan 0.000 0.484 91 D N 1.511 121.913 120.400 0.003 0.000 8.181 91 D HA 0.306 4.947 4.640 0.000 0.000 0.116 91 D C 1.402 177.702 176.300 0.001 0.000 1.160 91 D CA 2.953 56.954 54.000 0.002 0.000 0.871 91 D CB -0.954 39.848 40.800 0.003 0.000 1.705 91 D HN 2.007 nan 8.370 nan 0.000 0.974 92 G N 1.028 109.827 108.800 -0.001 0.000 2.144 92 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 92 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 92 G C 1.263 176.162 174.900 -0.003 0.000 0.988 92 G CA 1.147 46.246 45.100 -0.002 0.000 0.659 92 G HN 0.791 nan 8.290 nan 0.000 0.522 93 T N -1.037 113.517 114.554 -0.001 0.000 2.580 93 T HA -0.213 4.137 4.350 0.000 0.000 0.265 93 T C 2.496 177.194 174.700 -0.003 0.000 1.063 93 T CA 3.063 65.163 62.100 -0.001 0.000 1.170 93 T CB -1.495 67.374 68.868 0.001 0.000 0.863 93 T HN 1.139 nan 8.240 nan 0.000 0.418 94 T N 1.932 116.482 114.554 -0.005 0.000 2.374 94 T HA -0.339 4.012 4.350 0.000 0.000 0.217 94 T C 2.023 176.715 174.700 -0.014 0.000 1.488 94 T CA 2.855 64.949 62.100 -0.009 0.000 1.061 94 T CB -1.991 66.871 68.868 -0.011 0.000 0.819 94 T HN 0.628 nan 8.240 nan 0.000 0.445 95 T N 2.129 116.675 114.554 -0.014 0.000 2.701 95 T HA 0.100 4.450 4.350 0.000 0.000 0.263 95 T C 2.462 177.149 174.700 -0.021 0.000 1.040 95 T CA 1.437 63.526 62.100 -0.019 0.000 1.147 95 T CB -0.933 67.925 68.868 -0.015 0.000 0.865 95 T HN 0.611 nan 8.240 nan 0.000 0.426 96 A N 1.635 124.449 122.820 -0.011 0.000 1.881 96 A HA -0.176 4.144 4.320 0.000 0.000 0.219 96 A C 2.699 180.276 177.584 -0.012 0.000 1.215 96 A CA 2.608 54.642 52.037 -0.006 0.000 0.648 96 A CB -1.375 17.627 19.000 0.003 0.000 0.832 96 A HN 0.511 nan 8.150 nan 0.000 0.455 97 V N -1.450 118.457 119.914 -0.011 0.000 2.379 97 V HA -0.117 4.004 4.120 0.000 0.000 0.245 97 V C 2.177 178.260 176.094 -0.019 0.000 1.044 97 V CA 2.324 64.617 62.300 -0.011 0.000 1.036 97 V CB -0.818 31.003 31.823 -0.004 0.000 0.664 97 V HN 0.265 nan 8.190 nan 0.000 0.453 98 V N 1.427 121.326 119.914 -0.025 0.000 2.307 98 V HA -0.150 3.970 4.120 0.000 0.000 0.245 98 V C 2.773 178.838 176.094 -0.049 0.000 1.045 98 V CA 2.129 64.409 62.300 -0.032 0.000 1.024 98 V CB -0.567 31.236 31.823 -0.033 0.000 0.651 98 V HN 0.662 nan 8.190 nan 0.000 0.449 99 V N -1.277 118.601 119.914 -0.061 0.000 3.217 99 V HA 0.093 4.213 4.120 0.000 0.000 0.264 99 V C 2.339 178.369 176.094 -0.107 0.000 1.135 99 V CA 1.345 63.585 62.300 -0.101 0.000 1.142 99 V CB -1.008 30.745 31.823 -0.118 0.000 0.754 99 V HN 0.345 nan 8.190 nan 0.000 0.484 100 A N 1.659 124.444 122.820 -0.059 0.000 1.873 100 A HA 0.139 4.459 4.320 0.000 0.000 0.215 100 A C 2.317 179.883 177.584 -0.029 0.000 1.186 100 A CA 1.834 53.849 52.037 -0.036 0.000 0.616 100 A CB -1.373 17.619 19.000 -0.013 0.000 0.823 100 A HN 0.621 nan 8.150 nan 0.000 0.442 101 G N -0.538 108.245 108.800 -0.028 0.000 2.464 101 G HA2 -0.185 3.775 3.960 0.000 0.000 0.214 101 G HA3 -0.185 3.775 3.960 0.000 0.000 0.214 101 G C 1.299 176.180 174.900 -0.031 0.000 1.218 101 G CA 1.273 46.358 45.100 -0.023 0.000 0.794 101 G HN 0.521 nan 8.290 nan 0.000 0.542 102 E N -0.061 120.114 120.200 -0.042 0.000 2.160 102 E HA -0.271 4.080 4.350 0.000 0.000 0.237 102 E C 2.220 178.791 176.600 -0.047 0.000 1.069 102 E CA 1.665 58.034 56.400 -0.051 0.000 0.950 102 E CB -0.790 28.867 29.700 -0.071 0.000 0.832 102 E HN 0.209 nan 8.360 nan 0.000 0.496 103 L N -0.182 120.995 121.223 -0.076 0.000 2.551 103 L HA -0.089 4.251 4.340 0.000 0.000 0.230 103 L C 1.766 178.648 176.870 0.019 0.000 1.163 103 L CA 1.243 56.043 54.840 -0.066 0.000 0.826 103 L CB -0.122 41.853 42.059 -0.139 0.000 0.943 103 L HN 0.280 nan 8.230 nan 0.000 0.452 104 L N -1.919 119.302 121.223 -0.005 0.000 2.316 104 L HA 0.028 4.368 4.340 0.000 0.000 0.207 104 L C 2.567 179.431 176.870 -0.010 0.000 1.070 104 L CA 0.451 55.288 54.840 -0.006 0.000 0.820 104 L CB -0.463 41.589 42.059 -0.011 0.000 0.992 104 L HN 0.210 nan 8.230 nan 0.000 0.466 105 R N 0.897 121.391 120.500 -0.011 0.000 2.109 105 R HA -0.195 4.146 4.340 0.000 0.000 0.227 105 R C 2.057 178.357 176.300 0.001 0.000 1.132 105 R CA 1.502 57.596 56.100 -0.010 0.000 0.907 105 R CB -0.276 30.015 30.300 -0.015 0.000 0.825 105 R HN 0.018 nan 8.270 nan 0.000 0.432 106 K N 0.062 120.469 120.400 0.013 0.000 2.195 106 K HA -0.269 4.051 4.320 0.000 0.000 0.216 106 K C 1.938 178.568 176.600 0.050 0.000 1.039 106 K CA 2.310 58.621 56.287 0.041 0.000 0.940 106 K CB -0.796 31.741 32.500 0.063 0.000 0.778 106 K HN 0.539 nan 8.250 nan 0.000 0.475 107 A N 0.555 123.396 122.820 0.034 0.000 2.067 107 A HA -0.105 4.215 4.320 0.000 0.000 0.217 107 A C 2.123 179.688 177.584 -0.031 0.000 1.156 107 A CA 1.131 53.159 52.037 -0.016 0.000 0.683 107 A CB -0.185 18.770 19.000 -0.074 0.000 0.808 107 A HN 0.426 nan 8.150 nan 0.000 0.455 108 E N 0.253 120.441 120.200 -0.020 0.000 2.023 108 E HA -0.243 4.108 4.350 0.000 0.000 0.196 108 E C 1.825 178.416 176.600 -0.016 0.000 1.003 108 E CA 1.546 57.932 56.400 -0.023 0.000 0.809 108 E CB -0.157 29.531 29.700 -0.021 0.000 0.755 108 E HN 0.732 nan 8.360 nan 0.000 0.449 109 E N -0.010 120.187 120.200 -0.004 0.000 2.136 109 E HA -0.263 4.088 4.350 0.000 0.000 0.202 109 E C 2.053 178.654 176.600 0.002 0.000 1.019 109 E CA 1.350 57.752 56.400 0.002 0.000 0.819 109 E CB -0.080 29.628 29.700 0.013 0.000 0.739 109 E HN 0.180 nan 8.360 nan 0.000 0.458 110 L N 0.040 121.265 121.223 0.003 0.000 2.023 110 L HA -0.127 4.213 4.340 0.000 0.000 0.205 110 L C 2.341 179.201 176.870 -0.018 0.000 1.073 110 L CA 1.436 56.275 54.840 -0.001 0.000 0.745 110 L CB -1.230 40.830 42.059 0.002 0.000 0.900 110 L HN 0.179 nan 8.230 nan 0.000 0.435 111 L N -0.309 120.892 121.223 -0.036 0.000 2.563 111 L HA -0.212 4.128 4.340 0.000 0.000 0.230 111 L C 1.214 178.069 176.870 -0.025 0.000 1.162 111 L CA 1.117 55.930 54.840 -0.045 0.000 0.812 111 L CB -0.703 41.314 42.059 -0.069 0.000 0.935 111 L HN 0.369 nan 8.230 nan 0.000 0.451 112 D N -2.047 118.343 120.400 -0.016 0.000 2.498 112 D HA -0.048 4.592 4.640 0.000 0.000 0.223 112 D C 1.763 178.061 176.300 -0.002 0.000 1.125 112 D CA -0.045 53.950 54.000 -0.009 0.000 0.835 112 D CB 0.135 40.928 40.800 -0.012 0.000 1.086 112 D HN 0.102 nan 8.370 nan 0.000 0.510 113 Q N 1.803 121.603 119.800 -0.000 0.000 2.389 113 Q HA -0.160 4.180 4.340 0.000 0.000 0.213 113 Q C 0.155 176.161 176.000 0.009 0.000 0.989 113 Q CA 0.418 56.224 55.803 0.005 0.000 0.891 113 Q CB -1.340 27.403 28.738 0.008 0.000 0.923 113 Q HN 0.418 nan 8.270 nan 0.000 0.455 114 N N -0.532 118.173 118.700 0.009 0.000 2.730 114 N HA -0.216 4.525 4.740 0.000 0.000 0.266 114 N C -0.446 175.080 175.510 0.026 0.000 0.949 114 N CA 0.192 53.252 53.050 0.017 0.000 0.829 114 N CB -0.550 37.952 38.487 0.025 0.000 0.916 114 N HN 0.176 nan 8.380 nan 0.000 0.558 115 V N 1.508 121.428 119.914 0.010 0.000 2.458 115 V HA -0.038 4.082 4.120 0.000 0.000 0.287 115 V C 1.026 177.122 176.094 0.003 0.000 1.009 115 V CA -0.446 61.861 62.300 0.011 0.000 1.091 115 V CB 0.431 32.268 31.823 0.023 0.000 0.960 115 V HN 0.402 nan 8.190 nan 0.000 0.476 116 H N 9.519 128.584 119.070 -0.009 0.000 2.384 116 H HA -0.078 4.478 4.556 0.000 0.000 0.305 116 H C -0.919 174.397 175.328 -0.020 0.000 0.672 116 H CA 0.824 56.866 56.048 -0.011 0.000 1.187 116 H CB 0.169 29.927 29.762 -0.006 0.000 1.393 116 H HN 0.794 nan 8.280 nan 0.000 0.576 117 P HA -0.269 nan 4.420 nan 0.000 0.221 117 P C 1.361 178.537 177.300 -0.206 0.000 1.149 117 P CA 1.971 64.843 63.100 -0.380 0.000 0.824 117 P CB -0.148 31.293 31.700 -0.432 0.000 0.763 118 T N -3.623 110.877 114.554 -0.089 0.000 2.915 118 T HA -0.076 4.274 4.350 0.000 0.000 0.269 118 T C 1.933 176.649 174.700 0.027 0.000 1.071 118 T CA 0.507 62.635 62.100 0.047 0.000 1.132 118 T CB -0.663 68.322 68.868 0.196 0.000 0.878 118 T HN 0.023 nan 8.240 nan 0.000 0.479 119 I N 0.891 121.469 120.570 0.013 0.000 2.162 119 I HA -0.051 4.119 4.170 0.000 0.000 0.238 119 I C 2.709 178.814 176.117 -0.021 0.000 1.076 119 I CA 0.899 62.206 61.300 0.011 0.000 1.353 119 I CB -1.106 36.905 38.000 0.018 0.000 1.063 119 I HN 0.195 nan 8.210 nan 0.000 0.408 120 V N 1.549 121.406 119.914 -0.095 0.000 2.568 120 V HA -0.197 3.923 4.120 0.000 0.000 0.253 120 V C 2.442 178.317 176.094 -0.364 0.000 1.072 120 V CA 1.986 64.154 62.300 -0.221 0.000 1.084 120 V CB -0.194 31.443 31.823 -0.310 0.000 0.676 120 V HN 0.338 nan 8.190 nan 0.000 0.469 121 V N -1.713 118.096 119.914 -0.176 0.000 2.273 121 V HA -0.091 4.030 4.120 0.000 0.000 0.242 121 V C 2.405 178.516 176.094 0.028 0.000 1.035 121 V CA 1.914 64.158 62.300 -0.093 0.000 1.013 121 V CB -1.396 30.397 31.823 -0.050 0.000 0.652 121 V HN 0.415 nan 8.190 nan 0.000 0.452 122 K N 1.528 121.945 120.400 0.028 0.000 2.318 122 K HA -0.186 4.134 4.320 0.000 0.000 0.204 122 K C 1.862 178.518 176.600 0.094 0.000 1.044 122 K CA 1.873 58.191 56.287 0.053 0.000 0.932 122 K CB -0.835 31.688 32.500 0.038 0.000 0.734 122 K HN 0.698 nan 8.250 nan 0.000 0.473 123 G N -1.514 107.384 108.800 0.162 0.000 2.441 123 G HA2 -0.140 3.820 3.960 0.000 0.000 0.212 123 G HA3 -0.140 3.820 3.960 0.000 0.000 0.212 123 G C 0.880 175.981 174.900 0.335 0.000 1.164 123 G CA 0.162 45.431 45.100 0.282 0.000 0.811 123 G HN 0.225 nan 8.290 nan 0.000 0.535 124 Y N 1.766 122.063 120.300 -0.006 0.000 2.457 124 Y HA -0.004 4.547 4.550 0.000 0.000 0.292 124 Y C 2.996 178.791 175.900 -0.176 0.000 1.125 124 Y CA 0.700 58.764 58.100 -0.061 0.000 1.254 124 Y CB -0.441 38.136 38.460 0.195 0.000 1.012 124 Y HN 0.460 nan 8.280 nan 0.000 0.555 125 Q N -0.949 118.896 119.800 0.075 0.000 2.302 125 Q HA 0.162 4.502 4.340 0.000 0.000 0.202 125 Q C 2.028 177.997 176.000 -0.052 0.000 0.936 125 Q CA 1.003 56.807 55.803 0.002 0.000 0.886 125 Q CB -0.270 28.486 28.738 0.031 0.000 0.986 125 Q HN 0.280 nan 8.270 nan 0.000 0.487 126 A N 1.032 123.834 122.820 -0.030 0.000 2.147 126 A HA 0.427 4.747 4.320 0.000 0.000 0.211 126 A C 2.157 179.663 177.584 -0.130 0.000 1.160 126 A CA 0.636 52.656 52.037 -0.028 0.000 0.781 126 A CB -0.159 18.880 19.000 0.065 0.000 0.842 126 A HN 0.394 nan 8.150 nan 0.000 0.475 127 A N -0.347 122.329 122.820 -0.240 0.000 2.067 127 A HA 0.382 4.702 4.320 0.000 0.000 0.217 127 A C 2.174 179.407 177.584 -0.586 0.000 1.156 127 A CA 1.400 53.148 52.037 -0.482 0.000 0.683 127 A CB -0.422 18.187 19.000 -0.652 0.000 0.808 127 A HN 0.830 nan 8.150 nan 0.000 0.455 128 A N -0.806 121.733 122.820 -0.468 0.000 2.030 128 A HA 0.020 4.341 4.320 0.000 0.000 0.215 128 A C 2.050 179.535 177.584 -0.165 0.000 1.164 128 A CA 0.896 52.752 52.037 -0.301 0.000 0.697 128 A CB -0.236 18.665 19.000 -0.165 0.000 0.827 128 A HN 0.574 nan 8.150 nan 0.000 0.457 129 Q N 0.086 119.795 119.800 -0.153 0.000 1.994 129 Q HA -0.178 4.162 4.340 0.000 0.000 0.198 129 Q C 2.117 178.032 176.000 -0.143 0.000 0.976 129 Q CA 1.628 57.363 55.803 -0.113 0.000 0.828 129 Q CB -0.343 28.350 28.738 -0.075 0.000 0.894 129 Q HN 0.725 nan 8.270 nan 0.000 0.432 130 K N 1.316 121.589 120.400 -0.212 0.000 2.020 130 K HA -0.184 4.137 4.320 0.000 0.000 0.212 130 K C 2.051 178.499 176.600 -0.254 0.000 1.050 130 K CA 1.591 57.706 56.287 -0.286 0.000 0.929 130 K CB -0.364 31.791 32.500 -0.574 0.000 0.714 130 K HN 0.154 nan 8.250 nan 0.000 0.443 131 A N 0.936 123.596 122.820 -0.266 0.000 2.194 131 A HA -0.199 4.122 4.320 0.000 0.000 0.220 131 A C 2.002 179.514 177.584 -0.120 0.000 1.162 131 A CA 1.477 53.401 52.037 -0.190 0.000 0.674 131 A CB -0.492 18.407 19.000 -0.167 0.000 0.789 131 A HN 0.496 nan 8.150 nan 0.000 0.470 132 Q N -0.256 119.477 119.800 -0.113 0.000 2.167 132 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 132 Q C 1.826 177.784 176.000 -0.070 0.000 0.970 132 Q CA 1.463 57.221 55.803 -0.075 0.000 0.855 132 Q CB -0.172 28.527 28.738 -0.065 0.000 0.911 132 Q HN 0.802 nan 8.270 nan 0.000 0.438 133 E N 0.554 120.698 120.200 -0.093 0.000 2.028 133 E HA -0.095 4.255 4.350 0.000 0.000 0.190 133 E C 2.276 178.837 176.600 -0.065 0.000 0.984 133 E CA 0.634 56.987 56.400 -0.078 0.000 0.800 133 E CB -0.265 29.380 29.700 -0.092 0.000 0.758 133 E HN 0.316 nan 8.360 nan 0.000 0.448 134 L N 0.593 121.765 121.223 -0.085 0.000 2.187 134 L HA -0.181 4.160 4.340 0.000 0.000 0.213 134 L C 2.436 179.279 176.870 -0.045 0.000 1.100 134 L CA 0.961 55.761 54.840 -0.066 0.000 0.765 134 L CB -0.630 41.381 42.059 -0.080 0.000 0.904 134 L HN 0.022 nan 8.230 nan 0.000 0.437 135 L N -0.536 120.661 121.223 -0.043 0.000 2.249 135 L HA -0.024 4.316 4.340 0.000 0.000 0.207 135 L C 2.446 179.307 176.870 -0.016 0.000 1.090 135 L CA 0.546 55.370 54.840 -0.027 0.000 0.802 135 L CB -0.369 41.675 42.059 -0.023 0.000 0.947 135 L HN 0.127 nan 8.230 nan 0.000 0.453 136 K N 0.058 120.446 120.400 -0.019 0.000 2.108 136 K HA -0.309 4.011 4.320 0.000 0.000 0.219 136 K C 1.782 178.379 176.600 -0.006 0.000 1.054 136 K CA 2.325 58.604 56.287 -0.013 0.000 0.945 136 K CB -1.259 31.233 32.500 -0.014 0.000 0.728 136 K HN 0.451 nan 8.250 nan 0.000 0.462 137 T N -1.408 113.142 114.554 -0.007 0.000 3.086 137 T HA 0.159 4.509 4.350 0.000 0.000 0.250 137 T C 1.542 176.251 174.700 0.016 0.000 1.074 137 T CA 0.135 62.236 62.100 0.002 0.000 0.988 137 T CB -0.135 68.732 68.868 -0.001 0.000 0.988 137 T HN 0.351 nan 8.240 nan 0.000 0.530 138 I N -1.444 119.136 120.570 0.018 0.000 4.070 138 I HA 0.703 4.873 4.170 0.000 0.000 0.328 138 I C 1.374 177.514 176.117 0.038 0.000 1.298 138 I CA -0.355 60.970 61.300 0.042 0.000 1.173 138 I CB -0.462 37.557 38.000 0.033 0.000 1.051 138 I HN 0.160 nan 8.210 nan 0.000 0.409 139 A N 1.244 124.075 122.820 0.019 0.000 2.550 139 A HA -0.312 4.008 4.320 0.000 0.000 0.298 139 A C 1.041 178.637 177.584 0.019 0.000 1.485 139 A CA 0.929 52.975 52.037 0.015 0.000 0.780 139 A CB -2.611 16.394 19.000 0.008 0.000 1.045 139 A HN 1.108 nan 8.150 nan 0.000 0.423 140 C N 2.045 121.357 119.300 0.021 0.000 2.645 140 C HA 0.445 4.906 4.460 0.000 0.000 0.451 140 C C 0.991 175.987 174.990 0.010 0.000 1.018 140 C CA -0.199 58.828 59.018 0.015 0.000 1.180 140 C CB -1.795 25.954 27.740 0.015 0.000 1.563 140 C HN 0.841 nan 8.230 nan 0.000 0.551 141 E N 2.799 123.003 120.200 0.007 0.000 2.481 141 E HA 0.315 4.665 4.350 0.000 0.000 0.263 141 E C -0.449 176.153 176.600 0.003 0.000 0.992 141 E CA 0.087 56.490 56.400 0.004 0.000 0.938 141 E CB 0.759 30.461 29.700 0.004 0.000 0.933 141 E HN 0.764 nan 8.360 nan 0.000 0.453 142 V N 1.431 121.346 119.914 0.002 0.000 2.661 142 V HA 0.250 4.370 4.120 0.000 0.000 0.266 142 V C 0.149 176.243 176.094 0.001 0.000 1.820 142 V CA -0.156 62.145 62.300 0.002 0.000 0.838 142 V CB 1.010 32.834 31.823 0.003 0.000 1.369 142 V HN 1.067 nan 8.190 nan 0.000 0.417 143 G N 2.148 110.948 108.800 0.001 0.000 2.712 143 G HA2 0.540 4.501 3.960 0.000 0.000 0.258 143 G HA3 0.540 4.501 3.960 0.000 0.000 0.258 143 G C 1.278 176.178 174.900 -0.000 0.000 1.241 143 G CA 0.310 45.410 45.100 -0.000 0.000 0.923 143 G HN 1.900 nan 8.290 nan 0.000 0.548 144 A N -0.120 122.699 122.820 -0.001 0.000 1.834 144 A HA -0.043 4.277 4.320 0.000 0.000 0.216 144 A C 1.821 179.403 177.584 -0.002 0.000 1.203 144 A CA 2.221 54.257 52.037 -0.002 0.000 0.621 144 A CB -0.495 18.503 19.000 -0.003 0.000 0.841 144 A HN 0.796 nan 8.150 nan 0.000 0.446 145 Q N -0.657 119.142 119.800 -0.003 0.000 2.215 145 Q HA 0.369 4.709 4.340 0.000 0.000 0.337 145 Q C -1.118 174.881 176.000 -0.002 0.000 0.887 145 Q CA -0.443 55.358 55.803 -0.003 0.000 1.134 145 Q CB -0.033 28.702 28.738 -0.005 0.000 1.303 145 Q HN 0.328 nan 8.270 nan 0.000 0.421 146 D N 1.855 122.255 120.400 -0.001 0.000 2.531 146 D HA -0.059 4.581 4.640 0.000 0.000 0.239 146 D C 0.676 176.976 176.300 -0.000 0.000 1.144 146 D CA 0.529 54.528 54.000 -0.001 0.000 0.869 146 D CB 1.022 41.822 40.800 0.000 0.000 1.160 146 D HN 0.224 nan 8.370 nan 0.000 0.484 147 K N 2.915 123.315 120.400 -0.000 0.000 2.148 147 K HA -0.160 4.160 4.320 0.000 0.000 0.204 147 K C 1.573 178.174 176.600 0.002 0.000 1.050 147 K CA 0.830 57.118 56.287 0.001 0.000 0.942 147 K CB 0.190 32.691 32.500 0.000 0.000 0.724 147 K HN 0.600 nan 8.250 nan 0.000 0.446 148 E N 1.181 121.382 120.200 0.002 0.000 2.015 148 E HA -0.190 4.160 4.350 0.000 0.000 0.191 148 E C 2.087 178.689 176.600 0.004 0.000 0.991 148 E CA 1.381 57.782 56.400 0.003 0.000 0.802 148 E CB -0.290 29.411 29.700 0.002 0.000 0.759 148 E HN 0.386 nan 8.360 nan 0.000 0.447 149 I N -0.532 120.041 120.570 0.004 0.000 2.530 149 I HA -0.200 3.970 4.170 0.000 0.000 0.257 149 I C 1.887 178.007 176.117 0.005 0.000 1.179 149 I CA 0.936 62.239 61.300 0.005 0.000 1.440 149 I CB -0.102 37.900 38.000 0.004 0.000 1.087 149 I HN 0.122 nan 8.210 nan 0.000 0.440 150 L N 1.438 122.662 121.223 0.003 0.000 2.240 150 L HA -0.036 4.305 4.340 0.000 0.000 0.211 150 L C 2.724 179.597 176.870 0.004 0.000 1.106 150 L CA 2.207 57.048 54.840 0.003 0.000 0.793 150 L CB -1.272 40.787 42.059 0.001 0.000 0.927 150 L HN 0.622 nan 8.230 nan 0.000 0.446 151 T N -4.990 109.567 114.554 0.005 0.000 3.088 151 T HA -0.048 4.302 4.350 0.000 0.000 0.259 151 T C 1.809 176.515 174.700 0.009 0.000 1.122 151 T CA 0.531 62.635 62.100 0.007 0.000 1.095 151 T CB 0.082 68.953 68.868 0.006 0.000 0.930 151 T HN 0.200 nan 8.240 nan 0.000 0.508 152 K N 0.757 121.163 120.400 0.010 0.000 2.063 152 K HA 0.215 4.536 4.320 0.000 0.000 0.204 152 K C 2.225 178.833 176.600 0.013 0.000 1.039 152 K CA 0.759 57.053 56.287 0.013 0.000 0.957 152 K CB -0.095 32.412 32.500 0.012 0.000 0.764 152 K HN 0.225 nan 8.250 nan 0.000 0.447 153 I N 1.858 122.435 120.570 0.010 0.000 2.300 153 I HA -0.301 3.869 4.170 0.000 0.000 0.252 153 I C 2.460 178.582 176.117 0.009 0.000 1.119 153 I CA 1.483 62.788 61.300 0.009 0.000 1.384 153 I CB -1.467 36.537 38.000 0.007 0.000 1.062 153 I HN 0.108 nan 8.210 nan 0.000 0.426 154 A N 2.450 125.275 122.820 0.009 0.000 1.845 154 A HA -0.210 4.110 4.320 0.000 0.000 0.215 154 A C 2.481 180.073 177.584 0.012 0.000 1.195 154 A CA 2.121 54.163 52.037 0.009 0.000 0.616 154 A CB -0.680 18.325 19.000 0.007 0.000 0.832 154 A HN 0.568 nan 8.150 nan 0.000 0.443 155 M N -2.106 117.504 119.600 0.015 0.000 2.132 155 M HA -0.071 4.410 4.480 0.000 0.000 0.263 155 M C 1.871 178.186 176.300 0.024 0.000 1.065 155 M CA 2.301 57.613 55.300 0.020 0.000 1.122 155 M CB -1.370 31.243 32.600 0.023 0.000 1.365 155 M HN 0.146 nan 8.290 nan 0.000 0.411 156 T N 0.930 115.498 114.554 0.022 0.000 2.915 156 T HA -0.050 4.300 4.350 0.000 0.000 0.269 156 T C 2.018 176.728 174.700 0.017 0.000 1.071 156 T CA 1.627 63.740 62.100 0.021 0.000 1.132 156 T CB -0.220 68.660 68.868 0.019 0.000 0.878 156 T HN 0.511 nan 8.240 nan 0.000 0.479 157 S N 0.537 116.246 115.700 0.015 0.000 2.400 157 S HA 0.052 4.522 4.470 0.000 0.000 0.232 157 S C 0.902 175.511 174.600 0.017 0.000 1.025 157 S CA 0.707 58.915 58.200 0.013 0.000 0.993 157 S CB -0.169 63.036 63.200 0.010 0.000 0.808 157 S HN 0.405 nan 8.310 nan 0.000 0.478 158 I N 2.201 122.783 120.570 0.020 0.000 2.325 158 I HA 0.197 4.368 4.170 0.000 0.000 0.285 158 I C -0.040 176.097 176.117 0.033 0.000 1.128 158 I CA -0.021 61.293 61.300 0.024 0.000 1.261 158 I CB 0.478 38.492 38.000 0.023 0.000 1.529 158 I HN 0.036 nan 8.210 nan 0.000 0.557 159 T N 0.701 115.276 114.554 0.035 0.000 3.293 159 T HA 0.594 4.944 4.350 0.000 0.000 0.320 159 T C -0.015 174.707 174.700 0.037 0.000 0.995 159 T CA -0.156 61.972 62.100 0.046 0.000 1.041 159 T CB 1.322 70.216 68.868 0.044 0.000 1.058 159 T HN 0.702 nan 8.240 nan 0.000 0.453 160 G N 2.994 111.822 108.800 0.047 0.000 2.638 160 G HA2 -0.016 3.945 3.960 0.000 0.000 0.269 160 G HA3 -0.016 3.945 3.960 0.000 0.000 0.269 160 G C -0.500 174.422 174.900 0.035 0.000 1.141 160 G CA -0.165 44.959 45.100 0.040 0.000 1.081 160 G HN 0.929 nan 8.290 nan 0.000 0.527 161 K N -1.103 119.322 120.400 0.042 0.000 2.589 161 K HA 0.462 4.782 4.320 0.000 0.000 0.265 161 K C 0.696 177.319 176.600 0.038 0.000 0.935 161 K CA -0.530 55.779 56.287 0.037 0.000 0.850 161 K CB 1.520 34.041 32.500 0.034 0.000 1.372 161 K HN 0.568 nan 8.250 nan 0.000 0.420 162 G N 0.658 109.480 108.800 0.036 0.000 3.374 162 G HA2 0.359 4.319 3.960 0.000 0.000 0.252 162 G HA3 0.359 4.319 3.960 0.000 0.000 0.252 162 G C 0.132 175.051 174.900 0.032 0.000 1.326 162 G CA 0.316 45.435 45.100 0.032 0.000 1.133 162 G HN 0.522 nan 8.290 nan 0.000 0.528 163 A N 0.565 123.404 122.820 0.032 0.000 3.208 163 A HA 0.445 4.765 4.320 0.000 0.000 0.252 163 A C 0.708 178.309 177.584 0.028 0.000 1.225 163 A CA 0.230 52.284 52.037 0.028 0.000 0.980 163 A CB -0.218 18.795 19.000 0.022 0.000 1.414 163 A HN 0.351 nan 8.150 nan 0.000 0.721 164 E N 0.733 120.954 120.200 0.035 0.000 2.352 164 E HA -0.256 4.095 4.350 0.000 0.000 0.203 164 E C 1.188 177.805 176.600 0.028 0.000 1.024 164 E CA 2.010 58.434 56.400 0.039 0.000 0.842 164 E CB 0.064 29.800 29.700 0.060 0.000 0.753 164 E HN 0.323 nan 8.360 nan 0.000 0.508 165 K N -0.261 120.150 120.400 0.018 0.000 2.361 165 K HA 0.214 4.535 4.320 0.000 0.000 0.196 165 K C 1.510 178.113 176.600 0.005 0.000 1.039 165 K CA 0.873 57.163 56.287 0.005 0.000 1.001 165 K CB 0.226 32.725 32.500 -0.003 0.000 0.795 165 K HN 0.270 nan 8.250 nan 0.000 0.495 166 A N 1.610 124.437 122.820 0.011 0.000 2.251 166 A HA -0.043 4.277 4.320 0.000 0.000 0.209 166 A C 1.846 179.437 177.584 0.011 0.000 1.187 166 A CA 0.388 52.431 52.037 0.010 0.000 0.823 166 A CB -0.341 18.667 19.000 0.014 0.000 0.846 166 A HN 0.302 nan 8.150 nan 0.000 0.486 167 K N 0.703 121.111 120.400 0.013 0.000 2.173 167 K HA -0.253 4.067 4.320 0.000 0.000 0.207 167 K C 1.430 178.037 176.600 0.011 0.000 1.046 167 K CA 1.912 58.208 56.287 0.015 0.000 0.929 167 K CB -0.271 32.241 32.500 0.020 0.000 0.720 167 K HN 0.564 nan 8.250 nan 0.000 0.453 168 E N 0.579 120.784 120.200 0.008 0.000 2.077 168 E HA -0.183 4.167 4.350 0.000 0.000 0.193 168 E C 1.841 178.445 176.600 0.006 0.000 0.989 168 E CA 1.259 57.663 56.400 0.006 0.000 0.800 168 E CB 0.145 29.847 29.700 0.004 0.000 0.746 168 E HN 0.222 nan 8.360 nan 0.000 0.452 169 K N 0.099 120.503 120.400 0.007 0.000 2.284 169 K HA 0.081 4.402 4.320 0.000 0.000 0.198 169 K C 1.914 178.519 176.600 0.009 0.000 1.048 169 K CA 0.263 56.555 56.287 0.008 0.000 0.987 169 K CB 0.122 32.627 32.500 0.008 0.000 0.800 169 K HN 0.065 nan 8.250 nan 0.000 0.486 170 L N -0.145 121.084 121.223 0.010 0.000 2.109 170 L HA -0.010 4.331 4.340 0.000 0.000 0.207 170 L C 2.124 178.999 176.870 0.008 0.000 1.086 170 L CA 1.263 56.109 54.840 0.010 0.000 0.760 170 L CB -0.544 41.522 42.059 0.012 0.000 0.910 170 L HN 0.178 nan 8.230 nan 0.000 0.437 171 A N -0.861 121.965 122.820 0.009 0.000 2.206 171 A HA -0.144 4.176 4.320 0.000 0.000 0.211 171 A C 2.160 179.747 177.584 0.005 0.000 1.158 171 A CA 0.958 52.999 52.037 0.007 0.000 0.761 171 A CB -0.246 18.760 19.000 0.009 0.000 0.801 171 A HN 0.438 nan 8.150 nan 0.000 0.473 172 E N -0.090 120.113 120.200 0.005 0.000 2.389 172 E HA 0.042 4.392 4.350 0.000 0.000 0.199 172 E C 1.729 178.331 176.600 0.004 0.000 0.978 172 E CA 0.598 57.000 56.400 0.004 0.000 0.912 172 E CB 0.017 29.720 29.700 0.004 0.000 0.907 172 E HN 0.773 nan 8.360 nan 0.000 0.494 173 I N -0.400 120.173 120.570 0.005 0.000 3.030 173 I HA -0.002 4.168 4.170 0.000 0.000 0.270 173 I C 2.365 178.482 176.117 0.001 0.000 1.211 173 I CA 0.268 61.570 61.300 0.004 0.000 1.479 173 I CB -0.521 37.483 38.000 0.007 0.000 1.105 173 I HN 0.045 nan 8.210 nan 0.000 0.447 174 I N 0.837 121.407 120.570 0.001 0.000 2.163 174 I HA -0.138 4.033 4.170 0.000 0.000 0.240 174 I C 2.205 178.320 176.117 -0.003 0.000 1.081 174 I CA 1.576 62.875 61.300 -0.002 0.000 1.353 174 I CB -0.777 37.224 38.000 0.000 0.000 1.054 174 I HN -0.001 nan 8.210 nan 0.000 0.407 175 V N 1.365 121.279 119.914 -0.002 0.000 3.078 175 V HA -0.145 3.975 4.120 0.000 0.000 0.265 175 V C 2.410 178.501 176.094 -0.005 0.000 1.122 175 V CA 1.728 64.027 62.300 -0.003 0.000 1.141 175 V CB -0.943 30.879 31.823 -0.001 0.000 0.735 175 V HN 0.480 nan 8.190 nan 0.000 0.498 176 E N 0.239 120.436 120.200 -0.004 0.000 2.086 176 E HA -0.014 4.336 4.350 0.000 0.000 0.190 176 E C 2.375 178.969 176.600 -0.010 0.000 0.975 176 E CA 1.005 57.401 56.400 -0.006 0.000 0.813 176 E CB -0.190 29.508 29.700 -0.003 0.000 0.768 176 E HN 0.574 nan 8.360 nan 0.000 0.457 177 A N 0.973 123.787 122.820 -0.010 0.000 1.898 177 A HA -0.099 4.221 4.320 0.000 0.000 0.216 177 A C 2.275 179.849 177.584 -0.018 0.000 1.181 177 A CA 1.277 53.306 52.037 -0.014 0.000 0.620 177 A CB -0.400 18.592 19.000 -0.013 0.000 0.819 177 A HN 0.230 nan 8.150 nan 0.000 0.442 178 V N -1.516 118.390 119.914 -0.015 0.000 3.608 178 V HA 0.114 4.235 4.120 0.000 0.000 0.269 178 V C 1.637 177.721 176.094 -0.017 0.000 1.245 178 V CA 1.851 64.141 62.300 -0.016 0.000 1.138 178 V CB 0.100 31.915 31.823 -0.014 0.000 0.841 178 V HN 0.349 nan 8.190 nan 0.000 0.451 179 S N -0.165 115.526 115.700 -0.016 0.000 2.575 179 S HA 0.393 4.863 4.470 0.000 0.000 0.215 179 S C 1.887 176.473 174.600 -0.023 0.000 0.966 179 S CA 0.750 58.941 58.200 -0.016 0.000 0.911 179 S CB 0.293 63.486 63.200 -0.012 0.000 0.780 179 S HN 0.838 nan 8.310 nan 0.000 0.514 180 A N 1.021 123.824 122.820 -0.027 0.000 1.878 180 A HA 0.042 4.362 4.320 0.000 0.000 0.213 180 A C 2.243 179.796 177.584 -0.052 0.000 1.192 180 A CA 1.340 53.354 52.037 -0.038 0.000 0.619 180 A CB -0.811 18.169 19.000 -0.034 0.000 0.837 180 A HN 0.522 nan 8.150 nan 0.000 0.446 181 V N -2.338 117.550 119.914 -0.043 0.000 2.591 181 V HA 0.103 4.223 4.120 0.000 0.000 0.249 181 V C 1.318 177.387 176.094 -0.042 0.000 1.053 181 V CA 0.907 63.179 62.300 -0.047 0.000 1.068 181 V CB -0.859 30.943 31.823 -0.035 0.000 0.689 181 V HN 0.197 nan 8.190 nan 0.000 0.462 182 V N 5.014 124.908 119.914 -0.032 0.000 2.415 182 V HA 0.213 4.334 4.120 0.000 0.000 0.267 182 V C -0.158 175.921 176.094 -0.025 0.000 1.042 182 V CA -0.404 61.881 62.300 -0.026 0.000 1.000 182 V CB -0.073 31.739 31.823 -0.018 0.000 1.015 182 V HN 0.791 nan 8.190 nan 0.000 0.478 183 D N 4.685 125.071 120.400 -0.023 0.000 2.255 183 D HA 0.116 4.757 4.640 0.000 0.000 0.249 183 D C 0.056 176.349 176.300 -0.011 0.000 1.078 183 D CA -0.485 53.505 54.000 -0.018 0.000 0.896 183 D CB 1.330 42.121 40.800 -0.015 0.000 1.194 183 D HN 0.568 nan 8.370 nan 0.000 0.429 184 D N 1.495 121.890 120.400 -0.008 0.000 2.890 184 D HA -0.241 4.399 4.640 0.000 0.000 0.226 184 D C -0.238 176.058 176.300 -0.005 0.000 1.207 184 D CA 0.741 54.738 54.000 -0.005 0.000 0.764 184 D CB -1.017 39.782 40.800 -0.002 0.000 0.948 184 D HN 0.591 nan 8.370 nan 0.000 0.404 185 E N 0.438 120.634 120.200 -0.007 0.000 1.701 185 E HA -0.055 4.296 4.350 0.000 0.000 0.353 185 E C 0.948 177.545 176.600 -0.005 0.000 0.620 185 E CA 1.422 57.818 56.400 -0.006 0.000 1.322 185 E CB -0.702 28.994 29.700 -0.006 0.000 0.440 185 E HN 0.817 nan 8.360 nan 0.000 0.397 186 G N 3.206 112.003 108.800 -0.005 0.000 2.245 186 G HA2 -0.082 3.878 3.960 0.000 0.000 0.116 186 G HA3 -0.082 3.878 3.960 0.000 0.000 0.116 186 G C -0.573 174.324 174.900 -0.004 0.000 1.054 186 G CA -0.163 44.934 45.100 -0.004 0.000 0.728 186 G HN 0.451 nan 8.290 nan 0.000 0.483 187 K N -0.310 120.087 120.400 -0.005 0.000 2.426 187 K HA 0.508 4.828 4.320 0.000 0.000 0.332 187 K C -1.334 175.261 176.600 -0.008 0.000 1.275 187 K CA -0.351 55.933 56.287 -0.006 0.000 1.121 187 K CB 1.145 33.643 32.500 -0.005 0.000 1.395 187 K HN 0.541 nan 8.250 nan 0.000 0.468 188 V N 2.999 122.908 119.914 -0.008 0.000 2.638 188 V HA 0.538 4.658 4.120 0.000 0.000 0.306 188 V C -1.286 174.803 176.094 -0.009 0.000 1.052 188 V CA -0.671 61.624 62.300 -0.010 0.000 0.885 188 V CB 2.162 33.980 31.823 -0.009 0.000 0.999 188 V HN 0.718 nan 8.190 nan 0.000 0.424 189 D N 2.702 123.095 120.400 -0.012 0.000 2.473 189 D HA 0.432 5.073 4.640 0.000 0.000 0.253 189 D C 0.568 176.860 176.300 -0.013 0.000 1.233 189 D CA -0.481 53.512 54.000 -0.012 0.000 0.908 189 D CB 1.923 42.715 40.800 -0.013 0.000 1.170 189 D HN 0.459 nan 8.370 nan 0.000 0.558 190 K N 1.059 121.451 120.400 -0.012 0.000 2.186 190 K HA -0.008 4.312 4.320 0.000 0.000 0.202 190 K C 1.045 177.635 176.600 -0.016 0.000 1.052 190 K CA 0.349 56.628 56.287 -0.013 0.000 0.965 190 K CB 0.381 32.874 32.500 -0.011 0.000 0.746 190 K HN 0.176 nan 8.250 nan 0.000 0.457 191 D N 0.859 121.249 120.400 -0.016 0.000 2.218 191 D HA -0.096 4.545 4.640 0.000 0.000 0.204 191 D C 0.531 176.817 176.300 -0.023 0.000 0.976 191 D CA 0.764 54.753 54.000 -0.019 0.000 0.853 191 D CB 0.172 40.963 40.800 -0.016 0.000 0.939 191 D HN 0.057 nan 8.370 nan 0.000 0.481 192 L N 0.123 121.331 121.223 -0.024 0.000 3.036 192 L HA 0.368 4.708 4.340 0.000 0.000 0.237 192 L C -0.252 176.599 176.870 -0.031 0.000 1.319 192 L CA -0.037 54.785 54.840 -0.029 0.000 1.112 192 L CB -1.411 40.631 42.059 -0.028 0.000 1.480 192 L HN -0.057 nan 8.230 nan 0.000 0.506 193 I N 0.593 121.145 120.570 -0.029 0.000 2.460 193 I HA 0.319 4.489 4.170 0.000 0.000 0.277 193 I C 0.545 176.643 176.117 -0.032 0.000 1.057 193 I CA -0.356 60.926 61.300 -0.029 0.000 1.179 193 I CB 1.385 39.371 38.000 -0.023 0.000 1.329 193 I HN 0.215 nan 8.210 nan 0.000 0.478 194 K N 6.194 126.569 120.400 -0.041 0.000 2.149 194 K HA 0.533 4.853 4.320 0.000 0.000 0.245 194 K C -0.428 176.147 176.600 -0.041 0.000 1.024 194 K CA -0.250 56.009 56.287 -0.047 0.000 0.899 194 K CB 0.883 33.344 32.500 -0.064 0.000 1.038 194 K HN 0.649 nan 8.250 nan 0.000 0.496 195 I N 0.425 120.970 120.570 -0.041 0.000 2.649 195 I HA 0.280 4.450 4.170 0.000 0.000 0.275 195 I C -1.129 174.965 176.117 -0.039 0.000 1.153 195 I CA -0.909 60.371 61.300 -0.034 0.000 1.069 195 I CB 1.528 39.513 38.000 -0.026 0.000 1.227 195 I HN 0.371 nan 8.210 nan 0.000 0.505 196 E N 6.028 126.201 120.200 -0.046 0.000 2.259 196 E HA 0.356 4.706 4.350 0.000 0.000 0.281 196 E C -0.699 175.887 176.600 -0.025 0.000 1.037 196 E CA -0.333 56.037 56.400 -0.049 0.000 0.854 196 E CB 0.842 30.491 29.700 -0.085 0.000 1.051 196 E HN 0.510 nan 8.360 nan 0.000 0.409 197 K N 4.397 124.784 120.400 -0.020 0.000 2.394 197 K HA 0.503 4.823 4.320 0.000 0.000 0.260 197 K C -0.379 176.225 176.600 0.006 0.000 0.967 197 K CA -1.038 55.245 56.287 -0.006 0.000 0.855 197 K CB 1.527 34.016 32.500 -0.019 0.000 1.101 197 K HN 0.147 nan 8.250 nan 0.000 0.433 198 K N 0.966 121.380 120.400 0.024 0.000 2.331 198 K HA 0.404 4.724 4.320 0.000 0.000 0.238 198 K C -0.424 176.195 176.600 0.032 0.000 1.058 198 K CA -0.912 55.394 56.287 0.033 0.000 0.871 198 K CB 1.888 34.423 32.500 0.058 0.000 1.292 198 K HN 0.686 nan 8.250 nan 0.000 0.470 199 S N -0.081 115.639 115.700 0.032 0.000 2.489 199 S HA 0.665 5.135 4.470 0.000 0.000 0.277 199 S C 0.164 174.782 174.600 0.030 0.000 1.230 199 S CA -0.453 57.765 58.200 0.029 0.000 1.053 199 S CB 0.704 63.920 63.200 0.027 0.000 0.955 199 S HN 0.771 nan 8.310 nan 0.000 0.488 200 G N 0.912 109.728 108.800 0.026 0.000 3.088 200 G HA2 0.539 4.500 3.960 0.000 0.000 0.620 200 G HA3 0.539 4.500 3.960 0.000 0.000 0.620 200 G C -0.433 174.480 174.900 0.022 0.000 1.375 200 G CA -0.323 44.791 45.100 0.023 0.000 1.016 200 G HN 1.774 nan 8.290 nan 0.000 0.590 201 A N 0.177 123.008 122.820 0.018 0.000 3.901 201 A HA 0.783 5.103 4.320 0.000 0.000 0.216 201 A C 0.296 177.889 177.584 0.014 0.000 1.606 201 A CA 0.912 52.958 52.037 0.016 0.000 0.846 201 A CB -0.985 18.024 19.000 0.015 0.000 1.262 201 A HN 2.501 nan 8.150 nan 0.000 0.630 202 S N -1.771 113.936 115.700 0.013 0.000 2.874 202 S HA 0.674 5.144 4.470 0.000 0.000 0.318 202 S C 1.544 176.152 174.600 0.013 0.000 1.109 202 S CA -0.086 58.121 58.200 0.012 0.000 0.878 202 S CB 0.531 63.736 63.200 0.008 0.000 1.307 202 S HN 1.280 nan 8.310 nan 0.000 0.592 203 I N 0.536 121.113 120.570 0.011 0.000 2.479 203 I HA -0.160 4.011 4.170 0.000 0.000 0.258 203 I C 0.685 176.809 176.117 0.012 0.000 1.165 203 I CA 1.759 63.066 61.300 0.011 0.000 1.422 203 I CB -0.885 37.121 38.000 0.010 0.000 1.087 203 I HN 0.412 nan 8.210 nan 0.000 0.441 204 D N 0.291 120.697 120.400 0.011 0.000 2.597 204 D HA -0.035 4.606 4.640 0.000 0.000 0.261 204 D C 1.364 177.671 176.300 0.013 0.000 1.023 204 D CA 0.355 54.361 54.000 0.010 0.000 0.927 204 D CB 0.003 40.807 40.800 0.007 0.000 1.168 204 D HN 0.099 nan 8.370 nan 0.000 0.491 205 D N 0.600 121.008 120.400 0.014 0.000 2.379 205 D HA -0.036 4.604 4.640 0.000 0.000 0.243 205 D C -0.160 176.154 176.300 0.023 0.000 1.088 205 D CA 0.326 54.336 54.000 0.016 0.000 0.925 205 D CB -0.136 40.674 40.800 0.015 0.000 0.888 205 D HN 0.123 nan 8.370 nan 0.000 0.529 206 T N -0.713 113.855 114.554 0.023 0.000 2.829 206 T HA 0.088 4.438 4.350 0.000 0.000 0.293 206 T C 0.067 174.783 174.700 0.027 0.000 0.970 206 T CA -0.523 61.593 62.100 0.026 0.000 1.168 206 T CB 0.717 69.598 68.868 0.021 0.000 0.911 206 T HN 0.275 nan 8.240 nan 0.000 0.535 207 E N 2.891 123.113 120.200 0.037 0.000 2.359 207 E HA 0.539 4.890 4.350 0.000 0.000 0.266 207 E C -1.245 175.377 176.600 0.037 0.000 0.920 207 E CA -1.369 55.053 56.400 0.037 0.000 0.788 207 E CB 1.455 31.185 29.700 0.049 0.000 1.279 207 E HN 0.463 nan 8.360 nan 0.000 0.438 208 L N 3.078 124.319 121.223 0.030 0.000 2.494 208 L HA 0.306 4.646 4.340 0.000 0.000 0.251 208 L C -0.290 176.597 176.870 0.029 0.000 1.119 208 L CA -0.533 54.320 54.840 0.022 0.000 1.026 208 L CB 0.289 42.355 42.059 0.012 0.000 1.370 208 L HN 0.539 nan 8.230 nan 0.000 0.426 209 I N 0.738 121.335 120.570 0.044 0.000 2.769 209 I HA 0.005 4.175 4.170 0.000 0.000 0.285 209 I C 0.672 176.803 176.117 0.024 0.000 1.173 209 I CA -0.100 61.231 61.300 0.052 0.000 1.389 209 I CB 0.107 38.158 38.000 0.086 0.000 1.404 209 I HN 0.551 nan 8.210 nan 0.000 0.544 210 K N 5.720 126.133 120.400 0.022 0.000 3.419 210 K HA 0.151 4.471 4.320 0.000 0.000 0.279 210 K C 0.555 177.158 176.600 0.005 0.000 0.665 210 K CA 0.313 56.605 56.287 0.009 0.000 0.965 210 K CB -1.046 31.454 32.500 -0.001 0.000 0.968 210 K HN 0.974 nan 8.250 nan 0.000 0.403 211 G N -0.545 108.251 108.800 -0.007 0.000 2.793 211 G HA2 0.440 4.401 3.960 0.000 0.000 0.248 211 G HA3 0.440 4.401 3.960 0.000 0.000 0.248 211 G C -1.516 173.352 174.900 -0.053 0.000 1.198 211 G CA -0.540 44.551 45.100 -0.015 0.000 0.865 211 G HN 0.036 nan 8.290 nan 0.000 0.534 212 V N 0.458 120.318 119.914 -0.089 0.000 2.733 212 V HA 0.588 4.708 4.120 0.000 0.000 0.306 212 V C -1.037 174.926 176.094 -0.218 0.000 1.084 212 V CA -0.501 61.709 62.300 -0.151 0.000 0.905 212 V CB 1.855 33.579 31.823 -0.165 0.000 1.010 212 V HN 0.632 nan 8.190 nan 0.000 0.424 213 L N 5.888 126.952 121.223 -0.266 0.000 2.319 213 L HA 0.789 5.129 4.340 0.000 0.000 0.281 213 L C -0.389 176.306 176.870 -0.291 0.000 1.005 213 L CA -0.526 54.059 54.840 -0.426 0.000 0.828 213 L CB 1.719 43.424 42.059 -0.590 0.000 1.227 213 L HN 0.650 nan 8.230 nan 0.000 0.415 214 V N 1.137 120.902 119.914 -0.248 0.000 3.096 214 V HA 0.601 4.721 4.120 0.000 0.000 0.319 214 V C -0.880 175.162 176.094 -0.086 0.000 1.103 214 V CA -0.584 61.624 62.300 -0.153 0.000 1.016 214 V CB 2.127 33.855 31.823 -0.158 0.000 1.090 214 V HN 0.667 nan 8.190 nan 0.000 0.449 215 D N 2.044 122.422 120.400 -0.036 0.000 2.483 215 D HA 0.443 5.083 4.640 0.000 0.000 0.281 215 D C -0.598 175.722 176.300 0.033 0.000 1.174 215 D CA -0.096 53.902 54.000 -0.003 0.000 0.938 215 D CB 0.258 41.052 40.800 -0.011 0.000 1.002 215 D HN 0.564 nan 8.370 nan 0.000 0.501 216 K N 1.108 121.549 120.400 0.068 0.000 2.469 216 K HA 0.391 4.711 4.320 0.000 0.000 0.254 216 K C -0.312 176.350 176.600 0.103 0.000 0.939 216 K CA -0.706 55.642 56.287 0.102 0.000 0.812 216 K CB 2.511 35.094 32.500 0.139 0.000 1.301 216 K HN 0.226 nan 8.250 nan 0.000 0.433 217 E N 1.863 122.104 120.200 0.069 0.000 2.187 217 E HA 0.369 4.719 4.350 0.000 0.000 0.268 217 E C -0.571 176.043 176.600 0.023 0.000 0.896 217 E CA -1.068 55.359 56.400 0.046 0.000 0.766 217 E CB 1.597 31.317 29.700 0.034 0.000 1.142 217 E HN 0.173 nan 8.360 nan 0.000 0.408 218 R N 2.095 122.603 120.500 0.013 0.000 2.763 218 R HA -0.081 4.260 4.340 0.000 0.000 0.348 218 R C 0.836 177.130 176.300 -0.011 0.000 0.826 218 R CA 0.057 56.150 56.100 -0.011 0.000 1.109 218 R CB 0.060 30.355 30.300 -0.007 0.000 0.889 218 R HN 0.530 nan 8.270 nan 0.000 0.402 219 V N 2.453 122.354 119.914 -0.022 0.000 2.261 219 V HA -0.176 3.944 4.120 0.000 0.000 0.246 219 V C 1.218 177.309 176.094 -0.005 0.000 1.047 219 V CA 2.007 64.300 62.300 -0.012 0.000 1.015 219 V CB 0.111 31.921 31.823 -0.020 0.000 0.642 219 V HN 0.770 nan 8.190 nan 0.000 0.446 220 S N -1.578 114.117 115.700 -0.009 0.000 2.525 220 S HA 0.572 5.042 4.470 0.000 0.000 0.290 220 S C 0.889 175.488 174.600 -0.002 0.000 1.152 220 S CA -0.166 58.035 58.200 0.001 0.000 1.072 220 S CB 1.688 64.888 63.200 -0.000 0.000 1.027 220 S HN 0.483 nan 8.310 nan 0.000 0.500 221 A N 3.732 126.558 122.820 0.010 0.000 2.066 221 A HA 0.003 4.323 4.320 0.000 0.000 0.218 221 A C 2.067 179.653 177.584 0.003 0.000 1.157 221 A CA 0.815 52.858 52.037 0.010 0.000 0.670 221 A CB -0.419 18.594 19.000 0.022 0.000 0.804 221 A HN 0.779 nan 8.150 nan 0.000 0.453 222 Q N -0.561 119.236 119.800 -0.005 0.000 2.137 222 Q HA 0.105 4.445 4.340 0.000 0.000 0.198 222 Q C 0.561 176.541 176.000 -0.034 0.000 0.960 222 Q CA 0.564 56.351 55.803 -0.027 0.000 0.847 222 Q CB -0.227 28.466 28.738 -0.075 0.000 0.915 222 Q HN 0.693 nan 8.270 nan 0.000 0.448 223 M N 2.632 122.212 119.600 -0.033 0.000 2.364 223 M HA 0.073 4.553 4.480 0.000 0.000 0.342 223 M C -2.077 174.208 176.300 -0.025 0.000 1.601 223 M CA -1.374 53.905 55.300 -0.035 0.000 1.156 223 M CB 0.269 32.845 32.600 -0.039 0.000 1.912 223 M HN -0.197 nan 8.290 nan 0.000 0.460 224 P HA -0.172 nan 4.420 nan 0.000 0.255 224 P C -0.535 176.759 177.300 -0.010 0.000 1.132 224 P CA 0.755 63.846 63.100 -0.015 0.000 0.766 224 P CB 0.227 31.918 31.700 -0.014 0.000 0.715 225 K N 3.934 124.332 120.400 -0.004 0.000 3.216 225 K HA 0.141 4.461 4.320 0.000 0.000 0.277 225 K C -0.117 176.488 176.600 0.009 0.000 1.246 225 K CA 0.212 56.501 56.287 0.004 0.000 1.227 225 K CB -0.591 31.912 32.500 0.004 0.000 1.487 225 K HN 0.256 nan 8.250 nan 0.000 0.341 226 K N -0.314 120.093 120.400 0.012 0.000 1.568 226 K HA -0.018 4.302 4.320 0.000 0.000 0.884 226 K C -1.827 174.781 176.600 0.013 0.000 1.180 226 K CA -0.160 56.136 56.287 0.015 0.000 0.974 226 K CB -0.579 31.925 32.500 0.007 0.000 2.824 226 K HN -0.033 nan 8.250 nan 0.000 0.285 227 V N 3.688 123.615 119.914 0.021 0.000 2.350 227 V HA 0.228 4.349 4.120 0.000 0.000 0.285 227 V C 1.596 177.706 176.094 0.027 0.000 1.014 227 V CA -0.076 62.235 62.300 0.019 0.000 0.831 227 V CB 0.877 32.709 31.823 0.015 0.000 1.000 227 V HN 0.886 nan 8.190 nan 0.000 0.433 228 T N 1.888 116.454 114.554 0.019 0.000 2.529 228 T HA -0.183 4.168 4.350 0.000 0.000 0.261 228 T C 0.346 175.062 174.700 0.026 0.000 1.110 228 T CA 1.445 63.557 62.100 0.021 0.000 1.192 228 T CB -0.241 68.635 68.868 0.014 0.000 0.864 228 T HN 0.607 nan 8.240 nan 0.000 0.407 229 D N 1.373 121.786 120.400 0.021 0.000 2.461 229 D HA 0.667 5.307 4.640 0.000 0.000 0.240 229 D C -0.845 175.470 176.300 0.025 0.000 1.094 229 D CA -0.140 53.874 54.000 0.024 0.000 0.868 229 D CB 1.203 42.015 40.800 0.020 0.000 1.062 229 D HN 0.705 nan 8.370 nan 0.000 0.530 230 A N 2.481 125.321 122.820 0.035 0.000 2.320 230 A HA 0.693 5.014 4.320 0.000 0.000 0.334 230 A C -0.413 177.195 177.584 0.040 0.000 1.147 230 A CA -0.816 51.243 52.037 0.037 0.000 0.820 230 A CB 0.876 19.906 19.000 0.049 0.000 1.218 230 A HN 0.274 nan 8.150 nan 0.000 0.482 231 K N 1.819 122.240 120.400 0.034 0.000 2.414 231 K HA 0.500 4.820 4.320 0.000 0.000 0.251 231 K C -0.934 175.696 176.600 0.050 0.000 1.037 231 K CA 0.005 56.314 56.287 0.036 0.000 0.980 231 K CB 0.532 33.045 32.500 0.021 0.000 1.280 231 K HN 0.587 nan 8.250 nan 0.000 0.451 232 I N 1.801 122.420 120.570 0.082 0.000 2.696 232 I HA 0.263 4.433 4.170 0.000 0.000 0.284 232 I C 0.100 176.281 176.117 0.107 0.000 1.129 232 I CA 0.178 61.556 61.300 0.130 0.000 1.410 232 I CB 1.092 39.224 38.000 0.221 0.000 1.399 232 I HN 0.584 nan 8.210 nan 0.000 0.579 233 A N 7.313 130.202 122.820 0.114 0.000 2.353 233 A HA 0.691 5.011 4.320 0.000 0.000 0.299 233 A C -0.823 176.838 177.584 0.127 0.000 1.089 233 A CA -0.646 51.443 52.037 0.087 0.000 0.736 233 A CB 0.634 19.663 19.000 0.048 0.000 1.195 233 A HN 0.610 nan 8.150 nan 0.000 0.447 234 L N 2.940 124.226 121.223 0.105 0.000 2.313 234 L HA 0.403 4.743 4.340 0.000 0.000 0.282 234 L C -0.641 176.271 176.870 0.069 0.000 1.092 234 L CA 0.026 54.928 54.840 0.103 0.000 0.831 234 L CB 0.278 42.377 42.059 0.067 0.000 1.159 234 L HN 0.544 nan 8.230 nan 0.000 0.442 235 L N 4.313 125.582 121.223 0.077 0.000 2.342 235 L HA 0.276 4.617 4.340 0.000 0.000 0.276 235 L C 0.655 177.555 176.870 0.049 0.000 0.997 235 L CA -0.416 54.454 54.840 0.051 0.000 0.838 235 L CB 1.626 43.711 42.059 0.043 0.000 1.224 235 L HN 0.617 nan 8.230 nan 0.000 0.416 236 N N 2.004 120.726 118.700 0.037 0.000 2.383 236 N HA -0.030 4.710 4.740 0.000 0.000 0.192 236 N C -0.363 175.162 175.510 0.025 0.000 1.141 236 N CA -0.174 52.894 53.050 0.031 0.000 0.851 236 N CB 0.283 38.784 38.487 0.023 0.000 0.976 236 N HN 0.469 nan 8.380 nan 0.000 0.465 237 C N 1.152 120.466 119.300 0.025 0.000 2.322 237 C HA 0.795 5.255 4.460 0.000 0.000 0.324 237 C C 0.436 175.439 174.990 0.020 0.000 1.249 237 C CA -0.796 58.234 59.018 0.020 0.000 1.453 237 C CB -0.803 26.947 27.740 0.016 0.000 2.145 237 C HN 0.553 nan 8.230 nan 0.000 0.466 238 A N 5.830 128.661 122.820 0.018 0.000 1.910 238 A HA -0.154 4.166 4.320 0.000 0.000 0.339 238 A C 0.601 178.197 177.584 0.019 0.000 0.767 238 A CA 1.060 53.108 52.037 0.017 0.000 1.520 238 A CB -0.473 18.535 19.000 0.015 0.000 0.618 238 A HN 1.293 nan 8.150 nan 0.000 0.216 239 I N 1.882 122.465 120.570 0.021 0.000 3.864 239 I HA 0.081 4.251 4.170 0.000 0.000 0.326 239 I C 0.979 177.111 176.117 0.025 0.000 1.444 239 I CA 0.148 61.462 61.300 0.023 0.000 1.195 239 I CB -0.386 37.629 38.000 0.025 0.000 1.124 239 I HN 0.818 nan 8.210 nan 0.000 0.407 240 E N 2.165 122.377 120.200 0.021 0.000 1.963 240 E HA 0.244 4.594 4.350 0.000 0.000 0.274 240 E C -0.789 175.822 176.600 0.018 0.000 1.061 240 E CA -0.317 56.094 56.400 0.018 0.000 0.847 240 E CB 0.698 30.406 29.700 0.014 0.000 1.083 240 E HN 0.245 nan 8.360 nan 0.000 0.402 241 E N 2.491 122.704 120.200 0.021 0.000 2.445 241 E HA 0.373 4.723 4.350 0.000 0.000 0.273 241 E C -0.926 175.686 176.600 0.020 0.000 0.961 241 E CA -0.971 55.441 56.400 0.021 0.000 0.807 241 E CB 2.146 31.861 29.700 0.025 0.000 1.362 241 E HN 0.415 nan 8.360 nan 0.000 0.453 242 T N 0.498 115.063 114.554 0.018 0.000 2.797 242 T HA 0.535 4.885 4.350 0.000 0.000 0.279 242 T C -0.218 174.494 174.700 0.019 0.000 0.991 242 T CA -0.362 61.747 62.100 0.015 0.000 0.979 242 T CB 1.293 70.167 68.868 0.011 0.000 0.943 242 T HN 0.651 nan 8.240 nan 0.000 0.444 243 A N 2.879 125.710 122.820 0.018 0.000 2.031 243 A HA 0.131 4.452 4.320 0.000 0.000 0.326 243 A C 1.257 178.860 177.584 0.031 0.000 1.069 243 A CA 1.200 53.249 52.037 0.021 0.000 1.485 243 A CB -1.165 17.840 19.000 0.009 0.000 0.679 243 A HN 1.623 nan 8.150 nan 0.000 0.247 244 S N 0.062 115.790 115.700 0.046 0.000 4.156 244 S HA -0.244 4.226 4.470 0.000 0.000 0.623 244 S C 1.458 176.115 174.600 0.095 0.000 1.869 244 S CA 1.695 59.938 58.200 0.071 0.000 4.246 244 S CB -1.806 61.425 63.200 0.051 0.000 0.202 244 S HN 1.421 nan 8.310 nan 0.000 0.460 245 E N 0.820 121.058 120.200 0.064 0.000 1.997 245 E HA -0.122 4.229 4.350 0.000 0.000 0.201 245 E C 2.216 178.843 176.600 0.045 0.000 1.011 245 E CA 1.600 58.029 56.400 0.048 0.000 0.847 245 E CB -0.354 29.362 29.700 0.027 0.000 0.787 245 E HN 0.649 nan 8.360 nan 0.000 0.472 246 M N 0.274 119.895 119.600 0.035 0.000 2.331 246 M HA -0.222 4.258 4.480 0.000 0.000 0.260 246 M C 2.232 178.556 176.300 0.040 0.000 1.072 246 M CA 0.863 56.180 55.300 0.030 0.000 1.065 246 M CB -0.106 32.508 32.600 0.023 0.000 1.392 246 M HN 0.227 nan 8.290 nan 0.000 0.427 247 L N 0.034 121.295 121.223 0.063 0.000 2.168 247 L HA -0.042 4.298 4.340 0.000 0.000 0.203 247 L C 2.126 179.068 176.870 0.121 0.000 1.078 247 L CA 1.704 56.593 54.840 0.081 0.000 0.780 247 L CB -0.595 41.514 42.059 0.082 0.000 0.939 247 L HN 0.128 nan 8.230 nan 0.000 0.451 248 K N -0.947 119.544 120.400 0.151 0.000 2.362 248 K HA -0.166 4.154 4.320 0.000 0.000 0.200 248 K C 1.044 177.615 176.600 -0.048 0.000 1.046 248 K CA 1.338 57.661 56.287 0.060 0.000 0.952 248 K CB 0.022 32.521 32.500 -0.003 0.000 0.753 248 K HN 0.298 nan 8.250 nan 0.000 0.466 249 D N 0.240 120.633 120.400 -0.012 0.000 2.305 249 D HA 0.028 4.668 4.640 0.000 0.000 0.206 249 D C 1.578 177.870 176.300 -0.014 0.000 0.974 249 D CA 0.656 54.640 54.000 -0.027 0.000 0.871 249 D CB 0.206 40.995 40.800 -0.018 0.000 0.947 249 D HN 0.290 nan 8.370 nan 0.000 0.516 250 M N -0.457 119.146 119.600 0.005 0.000 2.419 250 M HA -0.029 4.451 4.480 0.000 0.000 0.264 250 M C 1.838 178.145 176.300 0.012 0.000 1.082 250 M CA 0.547 55.853 55.300 0.011 0.000 1.119 250 M CB 0.450 33.063 32.600 0.020 0.000 1.398 250 M HN -0.133 nan 8.290 nan 0.000 0.453 251 V N 0.069 119.993 119.914 0.017 0.000 2.426 251 V HA 0.036 4.156 4.120 0.000 0.000 0.242 251 V C 2.436 178.517 176.094 -0.022 0.000 1.036 251 V CA 1.488 63.800 62.300 0.020 0.000 1.044 251 V CB -1.005 30.868 31.823 0.082 0.000 0.688 251 V HN 0.451 nan 8.190 nan 0.000 0.462 252 A N -0.470 122.311 122.820 -0.066 0.000 2.259 252 A HA -0.155 4.165 4.320 0.000 0.000 0.212 252 A C 2.115 179.671 177.584 -0.046 0.000 1.178 252 A CA 1.207 53.199 52.037 -0.075 0.000 0.734 252 A CB -0.409 18.519 19.000 -0.121 0.000 0.774 252 A HN 0.481 nan 8.150 nan 0.000 0.481 253 E N 0.313 120.495 120.200 -0.029 0.000 2.051 253 E HA -0.081 4.269 4.350 0.000 0.000 0.189 253 E C 1.857 178.449 176.600 -0.013 0.000 0.979 253 E CA 0.970 57.360 56.400 -0.018 0.000 0.803 253 E CB -0.216 29.477 29.700 -0.011 0.000 0.761 253 E HN 0.715 nan 8.360 nan 0.000 0.451 254 I N 1.047 121.611 120.570 -0.010 0.000 2.208 254 I HA -0.279 3.892 4.170 0.000 0.000 0.245 254 I C 2.485 178.594 176.117 -0.012 0.000 1.097 254 I CA 1.422 62.718 61.300 -0.008 0.000 1.363 254 I CB -0.249 37.748 38.000 -0.006 0.000 1.051 254 I HN -0.023 nan 8.210 nan 0.000 0.413 255 K N 1.474 121.863 120.400 -0.018 0.000 2.459 255 K HA 0.102 4.422 4.320 0.000 0.000 0.193 255 K C 1.875 178.463 176.600 -0.020 0.000 1.030 255 K CA 0.810 57.085 56.287 -0.021 0.000 1.026 255 K CB 0.129 32.613 32.500 -0.027 0.000 0.809 255 K HN 0.249 nan 8.250 nan 0.000 0.504 256 A N 0.589 123.397 122.820 -0.019 0.000 1.874 256 A HA -0.100 4.220 4.320 0.000 0.000 0.214 256 A C 2.100 179.676 177.584 -0.012 0.000 1.189 256 A CA 1.448 53.474 52.037 -0.017 0.000 0.615 256 A CB -0.883 18.106 19.000 -0.018 0.000 0.830 256 A HN 0.516 nan 8.150 nan 0.000 0.443 257 S N -0.647 115.047 115.700 -0.009 0.000 2.436 257 S HA 0.264 4.734 4.470 0.000 0.000 0.215 257 S C 1.367 175.965 174.600 -0.003 0.000 1.047 257 S CA 1.625 59.821 58.200 -0.005 0.000 1.086 257 S CB -0.846 62.352 63.200 -0.004 0.000 1.072 257 S HN 1.600 nan 8.310 nan 0.000 0.411 258 G N -0.049 108.750 108.800 -0.002 0.000 4.820 258 G HA2 0.459 4.420 3.960 0.000 0.000 0.223 258 G HA3 0.459 4.420 3.960 0.000 0.000 0.223 258 G C -0.315 174.585 174.900 -0.000 0.000 1.029 258 G CA -0.119 44.979 45.100 -0.002 0.000 1.144 258 G HN 0.894 nan 8.290 nan 0.000 0.618 259 A N 1.089 123.908 122.820 -0.002 0.000 2.269 259 A HA 0.579 4.900 4.320 0.000 0.000 0.302 259 A C 1.171 178.748 177.584 -0.011 0.000 1.266 259 A CA 0.103 52.139 52.037 -0.001 0.000 0.894 259 A CB 0.481 19.480 19.000 -0.003 0.000 1.147 259 A HN 0.459 nan 8.150 nan 0.000 0.537 260 N N 2.437 121.130 118.700 -0.011 0.000 2.392 260 N HA -0.002 4.738 4.740 0.000 0.000 0.177 260 N C -0.289 175.200 175.510 -0.035 0.000 1.066 260 N CA 0.921 53.960 53.050 -0.018 0.000 0.895 260 N CB 0.131 38.611 38.487 -0.013 0.000 0.988 260 N HN 0.287 nan 8.380 nan 0.000 0.457 261 V N 0.770 120.661 119.914 -0.038 0.000 2.823 261 V HA 0.626 4.746 4.120 0.000 0.000 0.312 261 V C -0.803 175.221 176.094 -0.118 0.000 1.072 261 V CA -1.011 61.230 62.300 -0.098 0.000 0.937 261 V CB 1.977 33.792 31.823 -0.012 0.000 1.013 261 V HN 0.140 nan 8.190 nan 0.000 0.430 262 L N 3.444 124.494 121.223 -0.289 0.000 2.526 262 L HA 0.697 5.037 4.340 0.000 0.000 0.263 262 L C -2.068 174.585 176.870 -0.363 0.000 0.943 262 L CA -0.084 54.651 54.840 -0.175 0.000 0.859 262 L CB 2.051 44.048 42.059 -0.103 0.000 1.313 262 L HN 0.565 nan 8.230 nan 0.000 0.406 263 F N 4.235 124.190 119.950 0.008 0.000 2.496 263 F HA 0.525 5.052 4.527 0.000 0.000 0.341 263 F C 0.043 175.846 175.800 0.005 0.000 1.134 263 F CA -0.658 57.345 58.000 0.006 0.000 0.968 263 F CB 1.459 40.460 39.000 0.002 0.000 1.205 263 F HN 0.555 nan 8.300 nan 0.000 0.436 264 C N 1.685 121.064 119.300 0.133 0.000 2.411 264 C HA 0.551 5.012 4.460 0.000 0.000 0.330 264 C C 1.135 176.170 174.990 0.076 0.000 1.224 264 C CA -0.597 58.472 59.018 0.086 0.000 1.770 264 C CB 1.373 29.141 27.740 0.047 0.000 2.297 264 C HN 1.018 nan 8.230 nan 0.000 0.507 265 Q N 1.264 121.099 119.800 0.057 0.000 2.061 265 Q HA 0.073 4.413 4.340 0.000 0.000 0.195 265 Q C 0.978 176.998 176.000 0.033 0.000 0.967 265 Q CA 0.937 56.766 55.803 0.043 0.000 0.829 265 Q CB 0.195 28.951 28.738 0.031 0.000 0.900 265 Q HN 0.713 nan 8.270 nan 0.000 0.450 266 K N -0.176 120.241 120.400 0.029 0.000 2.362 266 K HA 0.374 4.694 4.320 0.000 0.000 0.245 266 K C 0.277 176.893 176.600 0.027 0.000 1.040 266 K CA 0.205 56.507 56.287 0.025 0.000 0.961 266 K CB 0.356 32.867 32.500 0.019 0.000 1.252 266 K HN 0.290 nan 8.250 nan 0.000 0.503 267 G N -0.454 108.359 108.800 0.022 0.000 3.135 267 G HA2 0.692 4.653 3.960 0.000 0.000 0.159 267 G HA3 0.692 4.653 3.960 0.000 0.000 0.159 267 G C -0.818 174.092 174.900 0.017 0.000 1.244 267 G CA -0.643 44.469 45.100 0.020 0.000 0.965 267 G HN 0.404 nan 8.290 nan 0.000 0.599 268 I N 0.756 121.334 120.570 0.014 0.000 2.611 268 I HA 0.221 4.391 4.170 0.000 0.000 0.287 268 I C -1.303 174.820 176.117 0.010 0.000 1.184 268 I CA -0.604 60.704 61.300 0.013 0.000 1.054 268 I CB 1.783 39.789 38.000 0.010 0.000 1.257 268 I HN 0.408 nan 8.210 nan 0.000 0.435 269 D N 3.448 123.854 120.400 0.011 0.000 2.312 269 D HA 0.018 4.658 4.640 0.000 0.000 0.244 269 D C 0.770 177.067 176.300 -0.006 0.000 1.328 269 D CA 0.641 54.642 54.000 0.002 0.000 0.965 269 D CB 1.006 41.808 40.800 0.004 0.000 1.140 269 D HN 0.537 nan 8.370 nan 0.000 0.523 270 D N -0.781 119.607 120.400 -0.019 0.000 2.213 270 D HA -0.012 4.628 4.640 0.000 0.000 0.205 270 D C 1.518 177.784 176.300 -0.057 0.000 0.961 270 D CA 0.279 54.260 54.000 -0.032 0.000 0.853 270 D CB 0.005 40.785 40.800 -0.034 0.000 0.967 270 D HN 0.165 nan 8.370 nan 0.000 0.496 271 L N 0.280 121.454 121.223 -0.083 0.000 2.313 271 L HA 0.128 4.468 4.340 0.000 0.000 0.214 271 L C 1.950 178.717 176.870 -0.172 0.000 1.119 271 L CA 0.729 55.474 54.840 -0.157 0.000 0.809 271 L CB -0.219 41.733 42.059 -0.179 0.000 0.933 271 L HN -0.007 nan 8.230 nan 0.000 0.449 272 A N -0.674 122.127 122.820 -0.032 0.000 1.930 272 A HA -0.219 4.101 4.320 0.000 0.000 0.217 272 A C 2.113 179.734 177.584 0.063 0.000 1.175 272 A CA 1.741 53.818 52.037 0.066 0.000 0.627 272 A CB -0.385 18.679 19.000 0.107 0.000 0.815 272 A HN 0.630 nan 8.150 nan 0.000 0.443 273 Q N -1.637 118.180 119.800 0.027 0.000 2.354 273 Q HA -0.030 4.310 4.340 0.000 0.000 0.203 273 Q C 1.867 177.883 176.000 0.028 0.000 0.933 273 Q CA 0.835 56.653 55.803 0.025 0.000 0.901 273 Q CB -0.234 28.510 28.738 0.010 0.000 1.007 273 Q HN 0.838 nan 8.270 nan 0.000 0.495 274 H N -0.211 118.810 119.070 -0.081 0.000 2.521 274 H HA -0.108 4.449 4.556 0.000 0.000 0.286 274 H C 0.792 176.067 175.328 -0.088 0.000 1.034 274 H CA 1.030 57.014 56.048 -0.107 0.000 1.278 274 H CB 0.350 30.000 29.762 -0.188 0.000 1.386 274 H HN 0.274 nan 8.280 nan 0.000 0.567 275 Y N 0.438 120.757 120.300 0.032 0.000 2.109 275 Y HA -0.192 4.358 4.550 0.000 0.000 0.285 275 Y C 2.732 178.592 175.900 -0.067 0.000 1.131 275 Y CA 0.446 58.529 58.100 -0.027 0.000 1.121 275 Y CB -0.744 37.725 38.460 0.015 0.000 0.987 275 Y HN 0.155 nan 8.280 nan 0.000 0.495 276 L N -0.543 120.747 121.223 0.111 0.000 2.261 276 L HA -0.165 4.175 4.340 0.000 0.000 0.216 276 L C 2.274 179.136 176.870 -0.014 0.000 1.114 276 L CA 1.747 56.605 54.840 0.030 0.000 0.777 276 L CB -1.884 40.182 42.059 0.011 0.000 0.910 276 L HN 0.269 nan 8.230 nan 0.000 0.440 277 A N -1.115 121.679 122.820 -0.042 0.000 1.984 277 A HA -0.084 4.236 4.320 0.000 0.000 0.214 277 A C 2.264 179.787 177.584 -0.101 0.000 1.173 277 A CA 0.460 52.451 52.037 -0.077 0.000 0.673 277 A CB -0.132 18.813 19.000 -0.092 0.000 0.830 277 A HN 0.183 nan 8.150 nan 0.000 0.453 278 K N -0.310 120.012 120.400 -0.131 0.000 2.439 278 K HA -0.048 4.272 4.320 0.000 0.000 0.197 278 K C 0.871 177.447 176.600 -0.039 0.000 1.041 278 K CA 1.135 57.361 56.287 -0.101 0.000 0.970 278 K CB 0.067 32.514 32.500 -0.088 0.000 0.773 278 K HN 0.627 nan 8.250 nan 0.000 0.479 279 E N -1.772 118.412 120.200 -0.026 0.000 2.465 279 E HA 0.096 4.447 4.350 0.000 0.000 0.209 279 E C 0.806 177.391 176.600 -0.024 0.000 0.951 279 E CA 0.414 56.801 56.400 -0.022 0.000 0.997 279 E CB 1.141 30.828 29.700 -0.021 0.000 1.025 279 E HN 0.310 nan 8.360 nan 0.000 0.500 280 G N 1.306 110.089 108.800 -0.028 0.000 2.184 280 G HA2 -0.216 3.744 3.960 0.000 0.000 0.206 280 G HA3 -0.216 3.744 3.960 0.000 0.000 0.206 280 G C 0.236 175.119 174.900 -0.029 0.000 0.995 280 G CA -0.428 44.656 45.100 -0.027 0.000 0.651 280 G HN 0.169 nan 8.290 nan 0.000 0.511 281 I N 2.868 123.420 120.570 -0.031 0.000 2.680 281 I HA 0.195 4.365 4.170 0.000 0.000 0.286 281 I C 1.575 177.658 176.117 -0.056 0.000 1.144 281 I CA 0.140 61.416 61.300 -0.039 0.000 1.370 281 I CB 0.344 38.326 38.000 -0.030 0.000 1.420 281 I HN 0.241 nan 8.210 nan 0.000 0.540 282 V N 4.523 124.390 119.914 -0.079 0.000 3.003 282 V HA 0.842 4.962 4.120 0.000 0.000 0.305 282 V C 0.227 176.224 176.094 -0.163 0.000 1.078 282 V CA -0.470 61.764 62.300 -0.110 0.000 1.083 282 V CB 1.455 33.211 31.823 -0.113 0.000 1.039 282 V HN 0.833 nan 8.190 nan 0.000 0.481 283 A N 2.656 125.369 122.820 -0.178 0.000 2.532 283 A HA 0.871 5.191 4.320 0.000 0.000 0.296 283 A C -0.469 177.008 177.584 -0.178 0.000 1.058 283 A CA -0.162 51.756 52.037 -0.198 0.000 0.729 283 A CB 1.202 20.137 19.000 -0.108 0.000 1.285 283 A HN 2.355 nan 8.150 nan 0.000 0.396 284 A N 2.182 124.873 122.820 -0.215 0.000 2.304 284 A HA 0.770 5.091 4.320 0.000 0.000 0.314 284 A C 0.012 177.607 177.584 0.019 0.000 1.187 284 A CA -0.601 51.394 52.037 -0.069 0.000 0.810 284 A CB 0.525 19.547 19.000 0.036 0.000 1.183 284 A HN 1.488 nan 8.150 nan 0.000 0.487 285 R N 1.498 122.012 120.500 0.024 0.000 2.474 285 R HA 0.748 5.088 4.340 0.000 0.000 0.295 285 R C 0.243 176.565 176.300 0.037 0.000 0.980 285 R CA -0.348 55.768 56.100 0.027 0.000 0.934 285 R CB 0.603 30.911 30.300 0.013 0.000 1.101 285 R HN 0.640 nan 8.270 nan 0.000 0.469 286 R N 0.640 121.160 120.500 0.034 0.000 3.977 286 R HA -0.132 4.208 4.340 0.000 0.000 0.428 286 R C -0.589 175.731 176.300 0.034 0.000 1.079 286 R CA 1.196 57.315 56.100 0.030 0.000 1.269 286 R CB -2.268 28.044 30.300 0.021 0.000 1.856 286 R HN 0.527 nan 8.270 nan 0.000 0.551 287 V N 2.042 121.987 119.914 0.053 0.000 2.617 287 V HA -0.071 4.049 4.120 0.000 0.000 0.304 287 V C 1.118 177.234 176.094 0.037 0.000 1.040 287 V CA 0.625 62.960 62.300 0.058 0.000 1.149 287 V CB 0.625 32.513 31.823 0.108 0.000 0.914 287 V HN 0.143 nan 8.190 nan 0.000 0.487 288 K N 4.673 125.085 120.400 0.019 0.000 2.258 288 K HA 0.136 4.456 4.320 0.000 0.000 0.264 288 K C 1.348 177.948 176.600 0.001 0.000 1.007 288 K CA -0.635 55.656 56.287 0.007 0.000 0.941 288 K CB 0.482 32.983 32.500 0.001 0.000 0.966 288 K HN 0.582 nan 8.250 nan 0.000 0.480 289 K N 1.959 122.359 120.400 -0.000 0.000 2.127 289 K HA -0.309 4.011 4.320 0.000 0.000 0.212 289 K C 1.672 178.262 176.600 -0.017 0.000 1.050 289 K CA 2.378 58.661 56.287 -0.006 0.000 0.929 289 K CB -0.875 31.624 32.500 -0.001 0.000 0.715 289 K HN 0.562 nan 8.250 nan 0.000 0.457 290 S N 1.053 116.741 115.700 -0.021 0.000 2.414 290 S HA -0.255 4.215 4.470 0.000 0.000 0.238 290 S C 1.693 176.265 174.600 -0.047 0.000 1.055 290 S CA 2.376 60.557 58.200 -0.031 0.000 1.174 290 S CB -0.837 62.344 63.200 -0.031 0.000 1.087 290 S HN 0.621 nan 8.310 nan 0.000 0.428 291 D N -0.326 120.042 120.400 -0.053 0.000 2.264 291 D HA 0.021 4.661 4.640 0.000 0.000 0.208 291 D C 2.097 178.332 176.300 -0.108 0.000 0.966 291 D CA 0.750 54.696 54.000 -0.091 0.000 0.864 291 D CB -0.078 40.677 40.800 -0.076 0.000 0.933 291 D HN 0.362 nan 8.370 nan 0.000 0.499 292 M N 0.013 119.575 119.600 -0.063 0.000 2.099 292 M HA -0.118 4.363 4.480 0.000 0.000 0.262 292 M C 1.785 178.057 176.300 -0.047 0.000 1.067 292 M CA 1.364 56.637 55.300 -0.044 0.000 1.124 292 M CB -0.339 32.257 32.600 -0.008 0.000 1.353 292 M HN 0.130 nan 8.290 nan 0.000 0.410 293 E N 0.012 120.188 120.200 -0.041 0.000 2.208 293 E HA -0.143 4.207 4.350 0.000 0.000 0.193 293 E C 1.871 178.441 176.600 -0.050 0.000 0.988 293 E CA 0.771 57.149 56.400 -0.037 0.000 0.828 293 E CB 0.003 29.687 29.700 -0.026 0.000 0.763 293 E HN 0.562 nan 8.360 nan 0.000 0.478 294 K N 1.104 121.462 120.400 -0.071 0.000 1.984 294 K HA -0.115 4.205 4.320 0.000 0.000 0.209 294 K C 2.210 178.740 176.600 -0.116 0.000 1.046 294 K CA 0.930 57.165 56.287 -0.087 0.000 0.934 294 K CB -0.401 32.051 32.500 -0.080 0.000 0.717 294 K HN -0.041 nan 8.250 nan 0.000 0.438 295 L N 1.540 122.654 121.223 -0.182 0.000 2.030 295 L HA -0.354 3.986 4.340 0.000 0.000 0.222 295 L C 2.669 179.466 176.870 -0.123 0.000 1.082 295 L CA 1.896 56.601 54.840 -0.225 0.000 0.785 295 L CB -0.802 40.995 42.059 -0.436 0.000 0.895 295 L HN 0.356 nan 8.230 nan 0.000 0.439 296 A N -0.831 121.944 122.820 -0.076 0.000 1.969 296 A HA -0.351 3.970 4.320 0.000 0.000 0.223 296 A C 2.277 179.857 177.584 -0.006 0.000 1.218 296 A CA 2.690 54.710 52.037 -0.028 0.000 0.667 296 A CB -0.507 18.483 19.000 -0.017 0.000 0.826 296 A HN 0.499 nan 8.150 nan 0.000 0.472 297 K N -1.885 118.509 120.400 -0.010 0.000 2.354 297 K HA 0.406 4.726 4.320 0.000 0.000 0.194 297 K C 2.022 178.637 176.600 0.025 0.000 1.045 297 K CA 0.546 56.850 56.287 0.028 0.000 1.026 297 K CB 0.172 32.686 32.500 0.024 0.000 0.866 297 K HN 0.417 nan 8.250 nan 0.000 0.530 298 A N 1.063 123.873 122.820 -0.016 0.000 1.878 298 A HA -0.102 4.219 4.320 0.000 0.000 0.213 298 A C 2.226 179.810 177.584 -0.000 0.000 1.192 298 A CA 1.786 53.810 52.037 -0.022 0.000 0.619 298 A CB -0.965 18.000 19.000 -0.059 0.000 0.837 298 A HN 0.358 nan 8.150 nan 0.000 0.446 299 T N -3.266 111.283 114.554 -0.009 0.000 2.545 299 T HA 0.257 4.607 4.350 0.000 0.000 0.261 299 T C 1.591 176.308 174.700 0.029 0.000 1.097 299 T CA 2.335 64.444 62.100 0.015 0.000 1.189 299 T CB -0.703 68.181 68.868 0.027 0.000 0.863 299 T HN 1.563 nan 8.240 nan 0.000 0.405 300 G N 0.628 109.441 108.800 0.021 0.000 2.977 300 G HA2 0.364 4.325 3.960 0.000 0.000 0.211 300 G HA3 0.364 4.325 3.960 0.000 0.000 0.211 300 G C 0.461 175.354 174.900 -0.013 0.000 0.994 300 G CA 0.241 45.350 45.100 0.015 0.000 0.795 300 G HN 1.610 nan 8.290 nan 0.000 0.518 301 A N 0.192 123.011 122.820 -0.002 0.000 1.534 301 A HA 0.083 4.403 4.320 0.000 0.000 0.318 301 A C 0.283 177.865 177.584 -0.004 0.000 1.053 301 A CA 1.337 53.375 52.037 0.002 0.000 1.439 301 A CB -1.182 17.828 19.000 0.016 0.000 0.729 301 A HN 2.000 nan 8.150 nan 0.000 0.169 302 N N 1.269 119.967 118.700 -0.003 0.000 2.422 302 N HA 0.465 5.205 4.740 0.000 0.000 0.264 302 N C -0.468 175.046 175.510 0.006 0.000 1.063 302 N CA -0.549 52.500 53.050 -0.002 0.000 0.959 302 N CB 1.314 39.797 38.487 -0.007 0.000 1.087 302 N HN 0.459 nan 8.380 nan 0.000 0.483 303 V N 2.881 122.798 119.914 0.005 0.000 2.479 303 V HA 0.132 4.252 4.120 0.000 0.000 0.281 303 V C 0.949 177.050 176.094 0.010 0.000 1.031 303 V CA -0.465 61.840 62.300 0.009 0.000 1.038 303 V CB -1.147 30.678 31.823 0.004 0.000 0.981 303 V HN 0.688 nan 8.190 nan 0.000 0.478 304 I N 2.339 122.918 120.570 0.015 0.000 3.204 304 I HA 0.633 4.803 4.170 0.000 0.000 0.313 304 I C 1.462 177.587 176.117 0.014 0.000 1.082 304 I CA -0.399 60.908 61.300 0.013 0.000 1.033 304 I CB 1.396 39.405 38.000 0.015 0.000 1.304 304 I HN 0.594 nan 8.210 nan 0.000 0.536 305 T N -0.502 114.059 114.554 0.012 0.000 2.688 305 T HA -0.002 4.349 4.350 0.000 0.000 0.237 305 T C 1.007 175.716 174.700 0.015 0.000 1.120 305 T CA 0.633 62.740 62.100 0.012 0.000 1.469 305 T CB -0.507 68.367 68.868 0.010 0.000 1.032 305 T HN 0.635 nan 8.240 nan 0.000 0.405 306 N N 0.994 119.702 118.700 0.014 0.000 2.381 306 N HA 0.167 4.908 4.740 0.000 0.000 0.254 306 N C 1.217 176.738 175.510 0.019 0.000 1.264 306 N CA -0.067 52.992 53.050 0.015 0.000 0.942 306 N CB 1.056 39.550 38.487 0.013 0.000 1.190 306 N HN 0.493 nan 8.380 nan 0.000 0.495 307 I N 2.022 122.603 120.570 0.020 0.000 2.163 307 I HA -0.199 3.971 4.170 0.000 0.000 0.240 307 I C 2.055 178.182 176.117 0.016 0.000 1.081 307 I CA 1.916 63.229 61.300 0.020 0.000 1.353 307 I CB -0.602 37.410 38.000 0.021 0.000 1.054 307 I HN 0.870 nan 8.210 nan 0.000 0.407 308 K N -0.073 120.335 120.400 0.014 0.000 3.768 308 K HA -0.458 3.862 4.320 0.000 0.000 0.283 308 K C 1.774 178.380 176.600 0.009 0.000 0.739 308 K CA 2.754 59.047 56.287 0.011 0.000 1.134 308 K CB -2.195 30.311 32.500 0.010 0.000 1.239 308 K HN 0.551 nan 8.250 nan 0.000 0.670 309 D N 0.422 120.828 120.400 0.010 0.000 2.194 309 D HA 0.018 4.658 4.640 0.000 0.000 0.204 309 D C 0.938 177.243 176.300 0.009 0.000 0.964 309 D CA 0.559 54.565 54.000 0.009 0.000 0.846 309 D CB -0.000 40.805 40.800 0.010 0.000 0.962 309 D HN 0.297 nan 8.370 nan 0.000 0.490 310 L N 1.104 122.335 121.223 0.012 0.000 2.536 310 L HA -0.082 4.258 4.340 0.000 0.000 0.294 310 L C -0.265 176.610 176.870 0.009 0.000 1.257 310 L CA 1.042 55.891 54.840 0.014 0.000 0.850 310 L CB 0.581 42.649 42.059 0.015 0.000 1.105 310 L HN -0.038 nan 8.230 nan 0.000 0.517 311 S N 0.995 116.701 115.700 0.010 0.000 2.714 311 S HA 0.471 4.941 4.470 0.000 0.000 0.284 311 S C -1.207 173.398 174.600 0.009 0.000 1.019 311 S CA -0.157 58.047 58.200 0.006 0.000 0.856 311 S CB 1.396 64.599 63.200 0.005 0.000 1.075 311 S HN 0.867 nan 8.310 nan 0.000 0.455 312 A N 2.131 124.955 122.820 0.007 0.000 2.586 312 A HA 0.717 5.037 4.320 0.000 0.000 0.320 312 A C 0.062 177.648 177.584 0.005 0.000 1.281 312 A CA -0.090 51.952 52.037 0.009 0.000 0.775 312 A CB -0.021 18.986 19.000 0.012 0.000 1.122 312 A HN 0.934 nan 8.150 nan 0.000 0.470 313 Q N 0.470 120.272 119.800 0.003 0.000 7.943 313 Q HA -0.166 4.174 4.340 0.000 0.000 0.369 313 Q C 0.361 176.359 176.000 -0.003 0.000 0.952 313 Q CA 0.483 56.285 55.803 -0.001 0.000 0.540 313 Q CB -1.372 27.363 28.738 -0.005 0.000 0.164 313 Q HN 0.638 nan 8.270 nan 0.000 0.898 314 D N 1.948 122.348 120.400 -0.001 0.000 2.587 314 D HA -0.119 4.521 4.640 0.000 0.000 0.209 314 D C 0.119 176.424 176.300 0.007 0.000 1.009 314 D CA 1.325 55.327 54.000 0.002 0.000 1.021 314 D CB -0.039 40.761 40.800 0.001 0.000 0.836 314 D HN 0.195 nan 8.370 nan 0.000 0.479 315 L N -1.344 119.883 121.223 0.007 0.000 2.230 315 L HA 0.815 5.155 4.340 0.000 0.000 0.255 315 L C 0.986 177.865 176.870 0.014 0.000 1.039 315 L CA -0.806 54.044 54.840 0.017 0.000 0.846 315 L CB 1.226 43.301 42.059 0.026 0.000 1.419 315 L HN 0.072 nan 8.230 nan 0.000 0.435 316 G N -0.945 107.872 108.800 0.027 0.000 2.600 316 G HA2 0.563 4.523 3.960 0.000 0.000 0.303 316 G HA3 0.563 4.523 3.960 0.000 0.000 0.303 316 G C -1.827 173.092 174.900 0.032 0.000 1.253 316 G CA -0.119 44.999 45.100 0.030 0.000 0.974 316 G HN 0.509 nan 8.290 nan 0.000 0.483 317 D N -0.895 119.525 120.400 0.033 0.000 2.375 317 D HA 0.548 5.188 4.640 0.000 0.000 0.241 317 D C -0.319 176.006 176.300 0.042 0.000 1.361 317 D CA -0.171 53.849 54.000 0.034 0.000 0.995 317 D CB 1.150 41.964 40.800 0.022 0.000 1.312 317 D HN 0.577 nan 8.370 nan 0.000 0.576 318 A N 1.990 124.841 122.820 0.051 0.000 2.343 318 A HA 0.647 4.967 4.320 0.000 0.000 0.316 318 A C 1.071 178.688 177.584 0.056 0.000 1.104 318 A CA -0.467 51.605 52.037 0.059 0.000 0.768 318 A CB 1.621 20.668 19.000 0.078 0.000 1.213 318 A HN 0.576 nan 8.150 nan 0.000 0.456 319 G N 0.357 109.189 108.800 0.052 0.000 2.985 319 G HA2 0.438 4.398 3.960 0.000 0.000 0.209 319 G HA3 0.438 4.398 3.960 0.000 0.000 0.209 319 G C -0.123 174.806 174.900 0.048 0.000 1.165 319 G CA 0.441 45.568 45.100 0.044 0.000 0.776 319 G HN 0.684 nan 8.290 nan 0.000 0.541 320 L N -0.314 120.946 121.223 0.063 0.000 2.830 320 L HA 0.350 4.690 4.340 0.000 0.000 0.259 320 L C -1.555 175.375 176.870 0.100 0.000 0.926 320 L CA -0.434 54.446 54.840 0.067 0.000 0.993 320 L CB 2.309 44.401 42.059 0.056 0.000 1.589 320 L HN -0.156 nan 8.230 nan 0.000 0.460 321 V N 2.769 122.745 119.914 0.103 0.000 2.443 321 V HA 0.492 4.612 4.120 0.000 0.000 0.272 321 V C -0.598 175.568 176.094 0.120 0.000 1.002 321 V CA -0.479 61.907 62.300 0.143 0.000 0.840 321 V CB 1.428 33.343 31.823 0.154 0.000 1.042 321 V HN 0.702 nan 8.190 nan 0.000 0.446 322 E N 2.586 122.869 120.200 0.138 0.000 2.210 322 E HA 0.381 4.731 4.350 0.000 0.000 0.266 322 E C -0.481 176.211 176.600 0.152 0.000 0.883 322 E CA -0.648 55.807 56.400 0.091 0.000 0.761 322 E CB 1.859 31.572 29.700 0.022 0.000 1.156 322 E HN 0.694 nan 8.360 nan 0.000 0.412 323 E N 4.821 125.089 120.200 0.114 0.000 1.985 323 E HA 0.052 4.402 4.350 0.000 0.000 0.268 323 E C -0.756 175.904 176.600 0.101 0.000 1.219 323 E CA 0.029 56.506 56.400 0.128 0.000 0.942 323 E CB 0.341 30.088 29.700 0.079 0.000 1.045 323 E HN 0.306 nan 8.360 nan 0.000 0.413 324 R N 4.229 124.811 120.500 0.137 0.000 2.288 324 R HA 0.188 4.528 4.340 0.000 0.000 0.326 324 R C -0.396 175.954 176.300 0.084 0.000 0.959 324 R CA -0.713 55.408 56.100 0.035 0.000 0.834 324 R CB 1.185 31.384 30.300 -0.168 0.000 1.157 324 R HN 0.308 nan 8.270 nan 0.000 0.470 325 K N 2.920 123.348 120.400 0.047 0.000 2.440 325 K HA -0.047 4.273 4.320 0.000 0.000 0.275 325 K C -0.058 176.568 176.600 0.044 0.000 1.082 325 K CA 0.903 57.217 56.287 0.045 0.000 1.135 325 K CB 0.309 32.829 32.500 0.032 0.000 0.864 325 K HN 0.473 nan 8.250 nan 0.000 0.479 326 I N 3.007 123.620 120.570 0.072 0.000 2.468 326 I HA 0.003 4.174 4.170 0.000 0.000 0.284 326 I C 0.330 176.481 176.117 0.058 0.000 1.038 326 I CA 0.259 61.604 61.300 0.074 0.000 1.083 326 I CB 1.202 39.288 38.000 0.144 0.000 1.223 326 I HN 0.928 nan 8.210 nan 0.000 0.443 327 S N 4.717 120.441 115.700 0.040 0.000 2.427 327 S HA -0.160 4.310 4.470 0.000 0.000 0.253 327 S C 0.762 175.377 174.600 0.026 0.000 1.246 327 S CA 1.466 59.685 58.200 0.032 0.000 1.421 327 S CB -1.904 61.316 63.200 0.033 0.000 1.769 327 S HN 2.429 nan 8.310 nan 0.000 0.620 328 G N 1.238 110.054 108.800 0.027 0.000 2.438 328 G HA2 0.084 4.044 3.960 0.000 0.000 0.272 328 G HA3 0.084 4.044 3.960 0.000 0.000 0.272 328 G C -0.556 174.362 174.900 0.030 0.000 0.991 328 G CA 0.575 45.691 45.100 0.026 0.000 1.348 328 G HN 0.919 nan 8.290 nan 0.000 0.483 329 D N -0.591 119.832 120.400 0.038 0.000 2.623 329 D HA 0.486 5.126 4.640 0.000 0.000 0.241 329 D C -0.477 175.857 176.300 0.056 0.000 1.241 329 D CA -0.365 53.659 54.000 0.040 0.000 0.788 329 D CB 1.648 42.469 40.800 0.036 0.000 1.413 329 D HN 0.173 nan 8.370 nan 0.000 0.429 330 S N 0.794 116.528 115.700 0.056 0.000 2.513 330 S HA 0.638 5.109 4.470 0.000 0.000 0.276 330 S C -0.283 174.371 174.600 0.091 0.000 1.254 330 S CA -0.230 58.014 58.200 0.073 0.000 1.053 330 S CB 0.238 63.473 63.200 0.058 0.000 0.958 330 S HN 0.224 nan 8.310 nan 0.000 0.491 331 M N 3.549 123.234 119.600 0.142 0.000 2.421 331 M HA 0.460 4.940 4.480 0.000 0.000 0.287 331 M C -1.300 175.129 176.300 0.214 0.000 1.183 331 M CA -0.454 54.928 55.300 0.137 0.000 0.916 331 M CB 2.038 34.703 32.600 0.108 0.000 1.701 331 M HN 0.395 nan 8.290 nan 0.000 0.470 332 I N 2.063 122.721 120.570 0.146 0.000 2.342 332 I HA 0.319 4.490 4.170 0.000 0.000 0.291 332 I C -0.933 175.256 176.117 0.119 0.000 1.010 332 I CA -0.071 61.365 61.300 0.227 0.000 1.308 332 I CB 0.660 38.850 38.000 0.318 0.000 1.400 332 I HN 0.426 nan 8.210 nan 0.000 0.488 333 F N 5.540 125.539 119.950 0.082 0.000 2.397 333 F HA 0.516 5.043 4.527 0.000 0.000 0.331 333 F C 0.118 175.957 175.800 0.066 0.000 1.090 333 F CA -0.454 57.577 58.000 0.052 0.000 1.065 333 F CB 1.589 40.613 39.000 0.039 0.000 1.184 333 F HN -0.012 nan 8.300 nan 0.000 0.499 334 V N 1.903 121.898 119.914 0.135 0.000 2.670 334 V HA 0.243 4.363 4.120 0.000 0.000 0.258 334 V C -0.921 175.218 176.094 0.076 0.000 0.906 334 V CA -0.874 61.481 62.300 0.092 0.000 0.887 334 V CB 0.237 32.075 31.823 0.024 0.000 1.059 334 V HN 0.738 nan 8.190 nan 0.000 0.484 335 E N 1.073 121.341 120.200 0.114 0.000 2.202 335 E HA 0.806 5.156 4.350 0.000 0.000 0.272 335 E C -0.123 176.516 176.600 0.066 0.000 0.951 335 E CA -0.850 55.606 56.400 0.093 0.000 0.813 335 E CB 1.986 31.762 29.700 0.126 0.000 1.151 335 E HN 0.236 nan 8.360 nan 0.000 0.398 336 E N 0.018 120.249 120.200 0.051 0.000 3.435 336 E HA -0.167 4.183 4.350 0.000 0.000 0.312 336 E C -0.684 175.939 176.600 0.040 0.000 0.869 336 E CA 0.747 57.172 56.400 0.042 0.000 1.112 336 E CB -2.293 27.430 29.700 0.039 0.000 1.561 336 E HN 0.903 nan 8.360 nan 0.000 0.417 337 C N -1.584 117.740 119.300 0.040 0.000 4.234 337 C HA -0.214 4.247 4.460 0.000 0.000 0.308 337 C C 1.917 176.932 174.990 0.042 0.000 1.286 337 C CA 0.517 59.557 59.018 0.036 0.000 2.102 337 C CB -2.107 25.651 27.740 0.029 0.000 1.311 337 C HN 0.523 nan 8.230 nan 0.000 0.689 338 K N 1.704 122.138 120.400 0.057 0.000 2.032 338 K HA -0.196 4.124 4.320 0.000 0.000 0.209 338 K C 1.399 178.064 176.600 0.107 0.000 1.048 338 K CA 2.252 58.581 56.287 0.070 0.000 0.927 338 K CB -0.197 32.343 32.500 0.067 0.000 0.712 338 K HN 0.949 nan 8.250 nan 0.000 0.441 339 H N 0.352 119.423 119.070 0.001 0.000 2.549 339 H HA 0.284 4.840 4.556 0.000 0.000 0.253 339 H C -2.424 172.900 175.328 -0.005 0.000 1.170 339 H CA -1.601 54.446 56.048 -0.001 0.000 0.943 339 H CB 0.483 30.244 29.762 -0.001 0.000 1.849 339 H HN 0.089 nan 8.280 nan 0.000 0.603 340 P HA 0.030 nan 4.420 nan 0.000 0.265 340 P C 0.700 177.922 177.300 -0.130 0.000 1.193 340 P CA -0.030 63.043 63.100 -0.044 0.000 0.765 340 P CB 1.048 32.727 31.700 -0.035 0.000 0.823 341 K N 1.301 121.630 120.400 -0.118 0.000 2.365 341 K HA 0.286 4.606 4.320 0.000 0.000 0.195 341 K C 0.791 177.358 176.600 -0.055 0.000 1.079 341 K CA 0.066 56.289 56.287 -0.108 0.000 0.979 341 K CB -0.234 32.203 32.500 -0.105 0.000 0.929 341 K HN 0.402 nan 8.250 nan 0.000 0.523 342 A N 2.091 124.888 122.820 -0.039 0.000 2.351 342 A HA 0.503 4.823 4.320 0.000 0.000 0.257 342 A C -0.326 177.236 177.584 -0.037 0.000 1.087 342 A CA -0.364 51.651 52.037 -0.036 0.000 0.798 342 A CB 0.891 19.869 19.000 -0.037 0.000 1.033 342 A HN 0.144 nan 8.150 nan 0.000 0.488 343 V N 1.040 120.932 119.914 -0.036 0.000 3.000 343 V HA 0.541 4.661 4.120 0.000 0.000 0.300 343 V C -0.400 175.671 176.094 -0.039 0.000 1.251 343 V CA -0.345 61.935 62.300 -0.034 0.000 0.972 343 V CB 2.400 34.207 31.823 -0.026 0.000 1.065 343 V HN 1.004 nan 8.190 nan 0.000 0.431 344 T N 7.494 122.020 114.554 -0.048 0.000 2.771 344 T HA 0.458 4.809 4.350 0.000 0.000 0.291 344 T C -0.253 174.425 174.700 -0.038 0.000 0.954 344 T CA -0.025 62.040 62.100 -0.057 0.000 1.045 344 T CB 0.716 69.527 68.868 -0.096 0.000 0.917 344 T HN 0.676 nan 8.240 nan 0.000 0.484 345 M N 5.343 124.924 119.600 -0.031 0.000 2.044 345 M HA 0.435 4.916 4.480 0.000 0.000 0.333 345 M C -0.759 175.536 176.300 -0.008 0.000 1.004 345 M CA -0.740 54.553 55.300 -0.012 0.000 0.954 345 M CB 0.556 33.150 32.600 -0.009 0.000 1.468 345 M HN 0.536 nan 8.290 nan 0.000 0.414 346 L N 6.136 127.364 121.223 0.008 0.000 2.453 346 L HA 0.401 4.741 4.340 0.000 0.000 0.272 346 L C -1.198 175.689 176.870 0.028 0.000 1.182 346 L CA 0.096 54.950 54.840 0.023 0.000 0.858 346 L CB 0.465 42.577 42.059 0.089 0.000 1.120 346 L HN 0.685 nan 8.230 nan 0.000 0.474 347 I N 5.112 125.695 120.570 0.023 0.000 2.498 347 I HA 0.493 4.663 4.170 0.000 0.000 0.290 347 I C -0.489 175.645 176.117 0.028 0.000 1.032 347 I CA -0.779 60.534 61.300 0.022 0.000 1.073 347 I CB 1.658 39.664 38.000 0.011 0.000 1.251 347 I HN 0.557 nan 8.210 nan 0.000 0.426 348 R N 3.701 124.219 120.500 0.030 0.000 2.832 348 R HA 0.912 5.252 4.340 0.000 0.000 0.271 348 R C -0.375 175.941 176.300 0.026 0.000 0.996 348 R CA -1.077 55.042 56.100 0.032 0.000 0.977 348 R CB 2.326 32.647 30.300 0.036 0.000 1.168 348 R HN 0.903 nan 8.270 nan 0.000 0.482 349 G N -0.563 108.253 108.800 0.026 0.000 2.411 349 G HA2 0.183 4.144 3.960 0.000 0.000 0.295 349 G HA3 0.183 4.144 3.960 0.000 0.000 0.295 349 G C 0.398 175.315 174.900 0.028 0.000 1.542 349 G CA -0.228 44.888 45.100 0.028 0.000 0.814 349 G HN 0.456 nan 8.290 nan 0.000 0.557 350 T N -1.403 113.170 114.554 0.032 0.000 2.564 350 T HA 0.165 4.515 4.350 0.000 0.000 0.259 350 T C 1.293 176.016 174.700 0.039 0.000 1.087 350 T CA 1.992 64.113 62.100 0.034 0.000 1.184 350 T CB -0.382 68.506 68.868 0.034 0.000 0.864 350 T HN 0.679 nan 8.240 nan 0.000 0.403 351 T N -0.434 114.153 114.554 0.055 0.000 2.762 351 T HA 0.399 4.749 4.350 0.000 0.000 0.272 351 T C 0.743 175.475 174.700 0.053 0.000 0.982 351 T CA -0.450 61.688 62.100 0.062 0.000 1.013 351 T CB 1.630 70.540 68.868 0.069 0.000 1.309 351 T HN 0.406 nan 8.240 nan 0.000 0.572 352 E N 0.344 120.564 120.200 0.034 0.000 2.464 352 E HA -0.326 4.024 4.350 0.000 0.000 0.250 352 E C 1.640 178.225 176.600 -0.024 0.000 1.063 352 E CA 2.699 59.087 56.400 -0.021 0.000 1.155 352 E CB -0.575 29.082 29.700 -0.073 0.000 1.041 352 E HN 0.621 nan 8.360 nan 0.000 0.495 353 H N -0.804 118.271 119.070 0.008 0.000 2.270 353 H HA -0.050 4.507 4.556 0.000 0.000 0.299 353 H C 2.090 177.422 175.328 0.008 0.000 1.077 353 H CA 1.665 57.717 56.048 0.007 0.000 1.294 353 H CB -0.383 29.383 29.762 0.007 0.000 1.371 353 H HN 0.029 nan 8.280 nan 0.000 0.491 354 V N 2.505 122.498 119.914 0.132 0.000 2.828 354 V HA -0.238 3.882 4.120 0.000 0.000 0.260 354 V C 2.227 178.348 176.094 0.045 0.000 1.101 354 V CA 1.582 63.927 62.300 0.075 0.000 1.123 354 V CB -1.303 30.553 31.823 0.056 0.000 0.704 354 V HN 0.475 nan 8.190 nan 0.000 0.493 355 I N 0.400 120.989 120.570 0.032 0.000 2.102 355 I HA -0.237 3.934 4.170 0.000 0.000 0.228 355 I C 2.350 178.464 176.117 -0.004 0.000 1.057 355 I CA 1.904 63.209 61.300 0.010 0.000 1.334 355 I CB -1.313 36.691 38.000 0.007 0.000 1.096 355 I HN 0.406 nan 8.210 nan 0.000 0.396 356 E N 1.029 121.212 120.200 -0.029 0.000 2.711 356 E HA -0.472 3.879 4.350 0.000 0.000 0.258 356 E C 1.760 178.351 176.600 -0.014 0.000 1.094 356 E CA 2.573 58.947 56.400 -0.044 0.000 1.444 356 E CB -0.988 28.659 29.700 -0.090 0.000 1.291 356 E HN 0.817 nan 8.360 nan 0.000 0.435 357 E N 0.598 120.807 120.200 0.014 0.000 2.166 357 E HA 0.022 4.372 4.350 0.000 0.000 0.192 357 E C 1.905 178.517 176.600 0.020 0.000 0.967 357 E CA 0.972 57.390 56.400 0.030 0.000 0.840 357 E CB 0.481 30.212 29.700 0.052 0.000 0.795 357 E HN 0.229 nan 8.360 nan 0.000 0.470 358 V N 1.036 120.960 119.914 0.016 0.000 3.608 358 V HA 0.173 4.293 4.120 0.000 0.000 0.269 358 V C 2.087 178.183 176.094 0.005 0.000 1.245 358 V CA 0.785 63.093 62.300 0.013 0.000 1.138 358 V CB -0.216 31.616 31.823 0.015 0.000 0.841 358 V HN 0.393 nan 8.190 nan 0.000 0.451 359 A N 1.804 124.623 122.820 -0.002 0.000 1.881 359 A HA -0.309 4.012 4.320 0.000 0.000 0.219 359 A C 2.364 179.944 177.584 -0.007 0.000 1.215 359 A CA 2.576 54.608 52.037 -0.009 0.000 0.648 359 A CB -0.443 18.547 19.000 -0.017 0.000 0.832 359 A HN 0.580 nan 8.150 nan 0.000 0.455 360 R N -0.464 120.035 120.500 -0.002 0.000 2.092 360 R HA 0.035 4.376 4.340 0.000 0.000 0.226 360 R C 2.206 178.509 176.300 0.005 0.000 1.140 360 R CA 1.353 57.455 56.100 0.002 0.000 0.910 360 R CB -0.718 29.584 30.300 0.003 0.000 0.822 360 R HN 0.434 nan 8.270 nan 0.000 0.433 361 A N 1.139 123.964 122.820 0.010 0.000 2.258 361 A HA 0.050 4.370 4.320 0.000 0.000 0.206 361 A C 1.850 179.438 177.584 0.007 0.000 1.222 361 A CA 0.389 52.432 52.037 0.010 0.000 0.822 361 A CB -0.294 18.715 19.000 0.015 0.000 0.804 361 A HN 0.248 nan 8.150 nan 0.000 0.483 362 V N -0.880 119.036 119.914 0.003 0.000 2.391 362 V HA -0.072 4.048 4.120 0.000 0.000 0.237 362 V C 1.926 178.018 176.094 -0.003 0.000 1.046 362 V CA 2.095 64.395 62.300 -0.000 0.000 1.053 362 V CB -0.301 31.521 31.823 -0.001 0.000 0.704 362 V HN 0.479 nan 8.190 nan 0.000 0.475 363 D N 0.678 121.075 120.400 -0.005 0.000 2.154 363 D HA -0.220 4.420 4.640 0.000 0.000 0.190 363 D C 1.878 178.176 176.300 -0.004 0.000 1.003 363 D CA 2.101 56.097 54.000 -0.007 0.000 0.849 363 D CB -0.346 40.449 40.800 -0.008 0.000 0.942 363 D HN 0.597 nan 8.370 nan 0.000 0.446 364 D N -0.305 120.094 120.400 -0.002 0.000 2.178 364 D HA -0.090 4.550 4.640 0.000 0.000 0.202 364 D C 1.870 178.171 176.300 0.001 0.000 0.974 364 D CA 1.070 55.070 54.000 0.001 0.000 0.841 364 D CB -0.117 40.684 40.800 0.003 0.000 0.953 364 D HN 0.220 nan 8.370 nan 0.000 0.478 365 A N 0.681 123.502 122.820 0.002 0.000 1.968 365 A HA -0.042 4.278 4.320 0.000 0.000 0.217 365 A C 2.388 179.972 177.584 -0.001 0.000 1.169 365 A CA 0.584 52.622 52.037 0.002 0.000 0.638 365 A CB -0.307 18.695 19.000 0.005 0.000 0.812 365 A HN 0.130 nan 8.150 nan 0.000 0.446 366 V N -0.405 119.507 119.914 -0.003 0.000 3.129 366 V HA -0.025 4.095 4.120 0.000 0.000 0.259 366 V C 2.471 178.562 176.094 -0.005 0.000 1.116 366 V CA 1.359 63.656 62.300 -0.006 0.000 1.127 366 V CB -0.492 31.326 31.823 -0.009 0.000 0.742 366 V HN 0.588 nan 8.190 nan 0.000 0.474 367 G N 0.546 109.344 108.800 -0.004 0.000 2.408 367 G HA2 -0.119 3.842 3.960 0.000 0.000 0.213 367 G HA3 -0.119 3.842 3.960 0.000 0.000 0.213 367 G C 1.661 176.560 174.900 -0.002 0.000 1.177 367 G CA 1.156 46.254 45.100 -0.003 0.000 0.802 367 G HN 0.507 nan 8.290 nan 0.000 0.533 368 V N -0.847 119.067 119.914 -0.000 0.000 2.719 368 V HA 0.026 4.146 4.120 0.000 0.000 0.252 368 V C 2.481 178.575 176.094 0.001 0.000 1.065 368 V CA 1.432 63.732 62.300 0.001 0.000 1.086 368 V CB -0.235 31.590 31.823 0.003 0.000 0.700 368 V HN 0.125 nan 8.190 nan 0.000 0.467 369 V N 2.178 122.092 119.914 0.000 0.000 2.594 369 V HA -0.020 4.100 4.120 0.000 0.000 0.253 369 V C 2.545 178.638 176.094 -0.003 0.000 1.069 369 V CA 2.312 64.612 62.300 -0.001 0.000 1.082 369 V CB -0.839 30.983 31.823 -0.001 0.000 0.680 369 V HN 0.620 nan 8.190 nan 0.000 0.469 370 G N -0.362 108.436 108.800 -0.004 0.000 2.422 370 G HA2 -0.374 3.586 3.960 0.000 0.000 0.218 370 G HA3 -0.374 3.586 3.960 0.000 0.000 0.218 370 G C 1.914 176.812 174.900 -0.003 0.000 1.146 370 G CA 1.413 46.510 45.100 -0.004 0.000 0.769 370 G HN 0.842 nan 8.290 nan 0.000 0.547 371 C N 0.798 120.097 119.300 -0.002 0.000 2.316 371 C HA -0.241 4.220 4.460 0.000 0.000 0.261 371 C C 2.758 177.747 174.990 -0.001 0.000 1.098 371 C CA 2.542 61.559 59.018 -0.001 0.000 1.829 371 C CB -1.597 26.143 27.740 -0.000 0.000 2.062 371 C HN 0.521 nan 8.230 nan 0.000 0.428 372 T N -1.848 112.706 114.554 -0.001 0.000 3.145 372 T HA 0.447 4.798 4.350 0.000 0.000 0.255 372 T C 1.309 176.008 174.700 -0.001 0.000 1.039 372 T CA 0.441 62.541 62.100 -0.000 0.000 0.928 372 T CB -0.289 68.580 68.868 0.001 0.000 1.029 372 T HN 0.717 nan 8.240 nan 0.000 0.554 373 I N 1.371 121.939 120.570 -0.002 0.000 2.681 373 I HA 0.063 4.233 4.170 0.000 0.000 0.247 373 I C 2.535 178.650 176.117 -0.003 0.000 1.091 373 I CA 0.547 61.846 61.300 -0.003 0.000 1.442 373 I CB -0.143 37.855 38.000 -0.005 0.000 1.219 373 I HN 0.291 nan 8.210 nan 0.000 0.451 374 E N 0.508 120.706 120.200 -0.003 0.000 2.274 374 E HA -0.066 4.284 4.350 0.000 0.000 0.194 374 E C -0.224 176.374 176.600 -0.002 0.000 0.996 374 E CA 0.755 57.153 56.400 -0.002 0.000 0.840 374 E CB 0.023 29.721 29.700 -0.002 0.000 0.772 374 E HN 0.328 nan 8.360 nan 0.000 0.491 375 D N -0.496 119.903 120.400 -0.001 0.000 2.696 375 D HA 0.214 4.854 4.640 0.000 0.000 0.251 375 D C 0.527 176.827 176.300 -0.001 0.000 1.188 375 D CA -0.431 53.569 54.000 -0.001 0.000 0.876 375 D CB 1.730 42.530 40.800 -0.001 0.000 1.334 375 D HN 0.013 nan 8.370 nan 0.000 0.540 376 G N 2.325 111.124 108.800 -0.000 0.000 2.586 376 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 376 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 376 G C 0.872 175.773 174.900 0.001 0.000 1.128 376 G CA 0.703 45.803 45.100 0.000 0.000 0.774 376 G HN 0.252 nan 8.290 nan 0.000 0.543 377 R N -1.064 119.437 120.500 0.002 0.000 2.939 377 R HA 0.782 5.122 4.340 0.000 0.000 0.254 377 R C -0.629 175.674 176.300 0.005 0.000 1.123 377 R CA -0.806 55.297 56.100 0.004 0.000 1.020 377 R CB 1.784 32.085 30.300 0.003 0.000 1.206 377 R HN 0.189 nan 8.270 nan 0.000 0.491 378 I N -1.583 118.992 120.570 0.008 0.000 3.004 378 I HA 0.713 4.883 4.170 0.000 0.000 0.305 378 I C -1.353 174.773 176.117 0.015 0.000 1.312 378 I CA -1.023 60.283 61.300 0.010 0.000 0.992 378 I CB 2.336 40.342 38.000 0.010 0.000 1.282 378 I HN 0.475 nan 8.210 nan 0.000 0.449 379 V N 0.156 120.080 119.914 0.017 0.000 3.130 379 V HA 0.692 4.812 4.120 0.000 0.000 0.310 379 V C 0.207 176.317 176.094 0.027 0.000 1.158 379 V CA -0.191 62.125 62.300 0.025 0.000 1.029 379 V CB 1.114 32.952 31.823 0.026 0.000 1.057 379 V HN 1.263 nan 8.190 nan 0.000 0.436 380 S N -0.416 115.307 115.700 0.037 0.000 3.698 380 S HA -0.132 4.339 4.470 0.000 0.000 0.338 380 S C 0.906 175.523 174.600 0.028 0.000 1.089 380 S CA 0.706 58.934 58.200 0.047 0.000 0.991 380 S CB -2.110 61.135 63.200 0.075 0.000 0.909 380 S HN 2.091 nan 8.310 nan 0.000 0.485 381 G N 1.327 110.141 108.800 0.022 0.000 2.418 381 G HA2 0.431 4.391 3.960 0.000 0.000 0.276 381 G HA3 0.431 4.391 3.960 0.000 0.000 0.276 381 G C 0.750 175.663 174.900 0.021 0.000 1.442 381 G CA -0.193 44.916 45.100 0.015 0.000 1.066 381 G HN 1.202 nan 8.290 nan 0.000 0.553 382 G N -0.189 108.616 108.800 0.009 0.000 2.662 382 G HA2 0.459 4.420 3.960 0.000 0.000 0.285 382 G HA3 0.459 4.420 3.960 0.000 0.000 0.285 382 G C 1.061 175.959 174.900 -0.003 0.000 0.672 382 G CA 0.529 45.624 45.100 -0.009 0.000 2.098 382 G HN 1.440 nan 8.290 nan 0.000 0.538 383 G N 1.597 110.396 108.800 -0.002 0.000 2.629 383 G HA2 0.096 4.056 3.960 0.000 0.000 0.334 383 G HA3 0.096 4.056 3.960 0.000 0.000 0.334 383 G C 1.136 176.039 174.900 0.004 0.000 0.169 383 G CA 1.282 46.379 45.100 -0.004 0.000 1.174 383 G HN 2.185 nan 8.290 nan 0.000 0.506 384 S N 1.627 117.358 115.700 0.052 0.000 4.108 384 S HA -0.402 4.068 4.470 0.000 0.000 0.550 384 S C 2.069 176.576 174.600 -0.155 0.000 1.916 384 S CA 3.060 61.308 58.200 0.081 0.000 4.207 384 S CB -1.521 61.925 63.200 0.409 0.000 0.522 384 S HN 1.752 nan 8.310 nan 0.000 0.534 385 T N 3.371 117.872 114.554 -0.088 0.000 2.969 385 T HA -0.089 4.261 4.350 0.000 0.000 0.271 385 T C 1.515 176.140 174.700 -0.124 0.000 1.127 385 T CA 1.733 63.757 62.100 -0.127 0.000 1.102 385 T CB -0.627 68.217 68.868 -0.041 0.000 0.855 385 T HN 0.635 nan 8.240 nan 0.000 0.536 386 E N 1.113 121.251 120.200 -0.103 0.000 2.075 386 E HA -0.012 4.338 4.350 0.000 0.000 0.190 386 E C 2.716 179.263 176.600 -0.089 0.000 0.969 386 E CA 0.949 57.306 56.400 -0.072 0.000 0.815 386 E CB -0.937 28.732 29.700 -0.052 0.000 0.776 386 E HN 0.582 nan 8.360 nan 0.000 0.457 387 V N 0.326 120.171 119.914 -0.115 0.000 2.626 387 V HA -0.147 3.973 4.120 0.000 0.000 0.252 387 V C 2.162 178.160 176.094 -0.161 0.000 1.067 387 V CA 2.058 64.290 62.300 -0.112 0.000 1.081 387 V CB -0.382 31.397 31.823 -0.073 0.000 0.686 387 V HN 0.003 nan 8.190 nan 0.000 0.468 388 E N 0.641 120.663 120.200 -0.296 0.000 2.107 388 E HA -0.031 4.319 4.350 0.000 0.000 0.191 388 E C 1.970 178.488 176.600 -0.137 0.000 0.982 388 E CA 1.472 57.693 56.400 -0.298 0.000 0.809 388 E CB -0.393 28.992 29.700 -0.524 0.000 0.756 388 E HN 0.682 nan 8.360 nan 0.000 0.459 389 L N -0.120 121.035 121.223 -0.113 0.000 1.994 389 L HA -0.188 4.152 4.340 0.000 0.000 0.208 389 L C 2.555 179.400 176.870 -0.042 0.000 1.071 389 L CA 1.399 56.199 54.840 -0.066 0.000 0.745 389 L CB -0.889 41.143 42.059 -0.045 0.000 0.892 389 L HN 0.216 nan 8.230 nan 0.000 0.431 390 S N 1.003 116.679 115.700 -0.040 0.000 2.393 390 S HA -0.311 4.159 4.470 0.000 0.000 0.235 390 S C 1.940 176.535 174.600 -0.009 0.000 1.061 390 S CA 2.574 60.762 58.200 -0.020 0.000 1.129 390 S CB -0.299 62.883 63.200 -0.031 0.000 1.011 390 S HN 0.492 nan 8.310 nan 0.000 0.436 391 M N -1.120 118.471 119.600 -0.014 0.000 2.558 391 M HA 0.256 4.736 4.480 0.000 0.000 0.255 391 M C 1.950 178.258 176.300 0.014 0.000 1.113 391 M CA 1.075 56.376 55.300 0.003 0.000 1.097 391 M CB -0.175 32.429 32.600 0.006 0.000 1.426 391 M HN 0.120 nan 8.290 nan 0.000 0.488 392 K N 1.055 121.460 120.400 0.008 0.000 2.308 392 K HA 0.260 4.580 4.320 0.000 0.000 0.197 392 K C 1.503 178.134 176.600 0.051 0.000 1.049 392 K CA 0.354 56.654 56.287 0.020 0.000 0.991 392 K CB 0.411 32.909 32.500 -0.004 0.000 0.836 392 K HN 0.336 nan 8.250 nan 0.000 0.500 393 L N 0.067 121.311 121.223 0.036 0.000 2.585 393 L HA 0.159 4.499 4.340 0.000 0.000 0.226 393 L C 2.100 179.044 176.870 0.124 0.000 1.113 393 L CA 0.099 54.982 54.840 0.071 0.000 0.876 393 L CB 0.133 42.175 42.059 -0.029 0.000 1.072 393 L HN 0.012 nan 8.230 nan 0.000 0.468 394 R N 0.342 120.886 120.500 0.073 0.000 2.173 394 R HA -0.014 4.326 4.340 0.000 0.000 0.208 394 R C 1.506 177.835 176.300 0.049 0.000 1.035 394 R CA 0.847 56.979 56.100 0.054 0.000 1.004 394 R CB 0.288 30.607 30.300 0.030 0.000 0.917 394 R HN 0.316 nan 8.270 nan 0.000 0.462 395 E N -0.745 119.492 120.200 0.062 0.000 2.472 395 E HA -0.094 4.256 4.350 0.000 0.000 0.196 395 E C 0.326 176.958 176.600 0.054 0.000 1.033 395 E CA 0.063 56.489 56.400 0.043 0.000 0.886 395 E CB 0.413 30.135 29.700 0.037 0.000 0.944 395 E HN 0.378 nan 8.360 nan 0.000 0.492 396 Y N 0.597 120.887 120.300 -0.018 0.000 2.490 396 Y HA 0.212 4.762 4.550 0.000 0.000 0.281 396 Y C 1.745 177.631 175.900 -0.023 0.000 1.174 396 Y CA 0.367 58.453 58.100 -0.023 0.000 1.295 396 Y CB 0.168 38.608 38.460 -0.035 0.000 1.062 396 Y HN -0.015 nan 8.280 nan 0.000 0.522 397 A N 0.298 123.086 122.820 -0.053 0.000 1.862 397 A HA -0.041 4.279 4.320 0.000 0.000 0.211 397 A C 1.867 179.368 177.584 -0.139 0.000 1.220 397 A CA 1.035 53.018 52.037 -0.091 0.000 0.616 397 A CB -0.496 18.506 19.000 0.002 0.000 0.878 397 A HN 0.467 nan 8.150 nan 0.000 0.453 398 E N -0.037 120.116 120.200 -0.079 0.000 2.492 398 E HA -0.130 4.221 4.350 0.000 0.000 0.204 398 E C 1.570 178.109 176.600 -0.102 0.000 1.073 398 E CA 0.520 56.878 56.400 -0.070 0.000 0.887 398 E CB -0.218 29.460 29.700 -0.037 0.000 0.813 398 E HN 0.629 nan 8.360 nan 0.000 0.562 399 G N 1.478 110.172 108.800 -0.177 0.000 2.556 399 G HA2 -0.062 3.898 3.960 0.000 0.000 0.209 399 G HA3 -0.062 3.898 3.960 0.000 0.000 0.209 399 G C 1.641 176.404 174.900 -0.228 0.000 1.159 399 G CA 0.327 45.306 45.100 -0.201 0.000 0.828 399 G HN 0.251 nan 8.290 nan 0.000 0.553 400 I N 0.378 120.759 120.570 -0.314 0.000 2.065 400 I HA -0.118 4.052 4.170 0.000 0.000 0.236 400 I C 1.532 177.584 176.117 -0.108 0.000 1.028 400 I CA 1.043 62.214 61.300 -0.214 0.000 1.299 400 I CB -1.330 36.546 38.000 -0.206 0.000 1.015 400 I HN 0.344 nan 8.210 nan 0.000 0.396 401 S N 0.335 115.990 115.700 -0.076 0.000 3.441 401 S HA 0.151 4.621 4.470 0.000 0.000 0.856 401 S C 0.095 174.683 174.600 -0.020 0.000 1.189 401 S CA 0.959 59.135 58.200 -0.040 0.000 0.923 401 S CB -1.384 61.798 63.200 -0.030 0.000 0.627 401 S HN 2.499 nan 8.310 nan 0.000 0.276 402 G N 5.009 113.805 108.800 -0.007 0.000 2.545 402 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 402 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 402 G C 0.432 175.342 174.900 0.018 0.000 1.314 402 G CA 0.803 45.906 45.100 0.005 0.000 0.906 402 G HN 1.981 nan 8.290 nan 0.000 0.563 403 R N 0.198 120.713 120.500 0.026 0.000 2.134 403 R HA -0.211 4.129 4.340 0.000 0.000 0.248 403 R C 1.823 178.158 176.300 0.057 0.000 1.143 403 R CA 2.525 58.648 56.100 0.038 0.000 0.957 403 R CB -0.748 29.574 30.300 0.036 0.000 0.867 403 R HN 0.525 nan 8.270 nan 0.000 0.441 404 E N 1.005 121.237 120.200 0.054 0.000 2.401 404 E HA -0.195 4.156 4.350 0.000 0.000 0.199 404 E C 1.989 178.631 176.600 0.070 0.000 1.023 404 E CA 1.362 57.806 56.400 0.073 0.000 0.859 404 E CB -0.208 29.530 29.700 0.062 0.000 0.780 404 E HN 0.641 nan 8.360 nan 0.000 0.523 405 Q N 0.393 120.219 119.800 0.043 0.000 2.020 405 Q HA -0.126 4.214 4.340 0.000 0.000 0.198 405 Q C 1.255 177.290 176.000 0.058 0.000 0.974 405 Q CA 1.139 56.957 55.803 0.025 0.000 0.829 405 Q CB 0.027 28.770 28.738 0.008 0.000 0.894 405 Q HN 0.356 nan 8.270 nan 0.000 0.433 406 L N 0.359 121.629 121.223 0.078 0.000 2.612 406 L HA 0.284 4.624 4.340 0.000 0.000 0.230 406 L C 1.631 178.610 176.870 0.183 0.000 1.140 406 L CA 0.397 55.297 54.840 0.099 0.000 0.896 406 L CB 0.130 42.230 42.059 0.069 0.000 1.065 406 L HN 0.207 nan 8.230 nan 0.000 0.447 407 A N 0.244 123.215 122.820 0.251 0.000 1.881 407 A HA 0.006 4.327 4.320 0.000 0.000 0.210 407 A C 2.181 179.845 177.584 0.133 0.000 1.239 407 A CA 1.040 53.428 52.037 0.586 0.000 0.629 407 A CB -0.723 18.650 19.000 0.621 0.000 0.906 407 A HN 0.164 nan 8.150 nan 0.000 0.460 408 V N 0.908 120.862 119.914 0.066 0.000 2.913 408 V HA -0.177 3.943 4.120 0.000 0.000 0.260 408 V C 2.167 178.268 176.094 0.011 0.000 1.098 408 V CA 2.181 64.476 62.300 -0.009 0.000 1.121 408 V CB -1.022 30.859 31.823 0.097 0.000 0.714 408 V HN 0.710 nan 8.190 nan 0.000 0.487 409 R N 0.951 121.472 120.500 0.036 0.000 2.075 409 R HA 0.268 4.609 4.340 0.000 0.000 0.220 409 R C 2.349 178.668 176.300 0.033 0.000 1.118 409 R CA 1.251 57.374 56.100 0.039 0.000 0.986 409 R CB -1.052 29.273 30.300 0.042 0.000 0.884 409 R HN 0.403 nan 8.270 nan 0.000 0.439 410 A N 1.268 124.117 122.820 0.048 0.000 1.892 410 A HA -0.201 4.119 4.320 0.000 0.000 0.218 410 A C 2.019 179.596 177.584 -0.012 0.000 1.188 410 A CA 1.473 53.544 52.037 0.056 0.000 0.631 410 A CB -0.840 18.271 19.000 0.186 0.000 0.822 410 A HN 0.470 nan 8.150 nan 0.000 0.447 411 F N 0.616 120.362 119.950 -0.341 0.000 2.234 411 F HA 0.026 4.553 4.527 0.001 0.000 0.299 411 F C 2.500 178.186 175.800 -0.190 0.000 1.087 411 F CA 0.553 58.324 58.000 -0.383 0.000 1.340 411 F CB -0.537 38.033 39.000 -0.716 0.000 1.031 411 F HN 0.270 nan 8.300 nan 0.000 0.500 412 A N -0.136 122.744 122.820 0.101 0.000 1.835 412 A HA -0.227 4.093 4.320 0.000 0.000 0.215 412 A C 2.057 179.647 177.584 0.010 0.000 1.199 412 A CA 2.009 54.080 52.037 0.057 0.000 0.615 412 A CB -1.223 17.799 19.000 0.037 0.000 0.838 412 A HN 0.312 nan 8.150 nan 0.000 0.444 413 D N -0.447 119.954 120.400 0.001 0.000 2.309 413 D HA 0.038 4.678 4.640 0.000 0.000 0.212 413 D C 1.941 178.221 176.300 -0.033 0.000 0.968 413 D CA 1.054 55.047 54.000 -0.012 0.000 0.882 413 D CB -0.111 40.689 40.800 -0.000 0.000 0.918 413 D HN 0.398 nan 8.370 nan 0.000 0.503 414 A N -0.144 122.639 122.820 -0.062 0.000 1.970 414 A HA -0.022 4.298 4.320 0.000 0.000 0.216 414 A C 2.120 179.623 177.584 -0.134 0.000 1.170 414 A CA 0.377 52.343 52.037 -0.118 0.000 0.645 414 A CB -0.451 18.481 19.000 -0.113 0.000 0.816 414 A HN 0.279 nan 8.150 nan 0.000 0.447 415 L N -0.560 120.601 121.223 -0.104 0.000 2.549 415 L HA -0.023 4.318 4.340 0.000 0.000 0.229 415 L C 1.778 178.615 176.870 -0.054 0.000 1.158 415 L CA 0.798 55.596 54.840 -0.071 0.000 0.842 415 L CB -0.403 41.641 42.059 -0.025 0.000 0.952 415 L HN 0.349 nan 8.230 nan 0.000 0.452 416 E N 0.234 120.405 120.200 -0.048 0.000 2.403 416 E HA -0.014 4.336 4.350 0.000 0.000 0.188 416 E C 1.719 178.294 176.600 -0.041 0.000 1.056 416 E CA -0.027 56.349 56.400 -0.039 0.000 0.892 416 E CB 0.375 30.057 29.700 -0.030 0.000 1.049 416 E HN 0.491 nan 8.360 nan 0.000 0.465 417 V N -1.343 118.539 119.914 -0.053 0.000 2.255 417 V HA -0.203 3.917 4.120 0.000 0.000 0.243 417 V C 2.001 178.068 176.094 -0.045 0.000 1.038 417 V CA 0.858 63.127 62.300 -0.052 0.000 1.008 417 V CB -0.482 31.312 31.823 -0.048 0.000 0.645 417 V HN 0.130 nan 8.190 nan 0.000 0.449 418 I N 0.843 121.384 120.570 -0.048 0.000 2.226 418 I HA -0.032 4.138 4.170 0.000 0.000 0.245 418 I C -0.049 176.045 176.117 -0.038 0.000 1.100 418 I CA 0.949 62.224 61.300 -0.042 0.000 1.374 418 I CB -2.263 35.713 38.000 -0.040 0.000 1.057 418 I HN 0.322 nan 8.210 nan 0.000 0.413 419 P HA -0.082 nan 4.420 nan 0.000 0.218 419 P C 1.750 179.032 177.300 -0.031 0.000 1.152 419 P CA 1.106 64.187 63.100 -0.032 0.000 0.826 419 P CB 0.051 31.733 31.700 -0.029 0.000 0.790 420 R N 0.710 121.192 120.500 -0.030 0.000 2.088 420 R HA -0.126 4.215 4.340 0.000 0.000 0.232 420 R C 1.986 178.268 176.300 -0.029 0.000 1.136 420 R CA 3.047 59.131 56.100 -0.027 0.000 0.926 420 R CB -2.024 28.261 30.300 -0.025 0.000 0.837 420 R HN 0.187 nan 8.270 nan 0.000 0.429 421 T N -0.895 113.640 114.554 -0.032 0.000 2.995 421 T HA 0.009 4.359 4.350 0.000 0.000 0.269 421 T C 1.908 176.586 174.700 -0.036 0.000 1.091 421 T CA 1.165 63.246 62.100 -0.031 0.000 1.128 421 T CB -0.301 68.549 68.868 -0.030 0.000 0.891 421 T HN 0.235 nan 8.240 nan 0.000 0.492 422 L N 0.455 121.653 121.223 -0.041 0.000 2.376 422 L HA 0.175 4.515 4.340 0.000 0.000 0.219 422 L C 3.134 179.971 176.870 -0.057 0.000 1.133 422 L CA 0.661 55.469 54.840 -0.052 0.000 0.816 422 L CB -0.744 41.280 42.059 -0.057 0.000 0.933 422 L HN 0.378 nan 8.230 nan 0.000 0.449 423 A N 0.305 123.098 122.820 -0.045 0.000 1.855 423 A HA -0.231 4.089 4.320 0.000 0.000 0.215 423 A C 2.254 179.819 177.584 -0.031 0.000 1.191 423 A CA 1.556 53.571 52.037 -0.038 0.000 0.613 423 A CB -0.422 18.562 19.000 -0.027 0.000 0.829 423 A HN 0.393 nan 8.150 nan 0.000 0.442 424 E N -0.070 120.114 120.200 -0.028 0.000 2.085 424 E HA -0.228 4.122 4.350 0.000 0.000 0.194 424 E C 1.622 178.209 176.600 -0.023 0.000 0.994 424 E CA 1.413 57.800 56.400 -0.023 0.000 0.801 424 E CB -0.104 29.583 29.700 -0.021 0.000 0.743 424 E HN 0.576 nan 8.360 nan 0.000 0.453 425 N N 0.351 119.034 118.700 -0.029 0.000 2.270 425 N HA -0.112 4.628 4.740 0.000 0.000 0.181 425 N C 1.660 177.152 175.510 -0.030 0.000 1.016 425 N CA 1.022 54.054 53.050 -0.029 0.000 0.870 425 N CB -0.414 38.052 38.487 -0.035 0.000 0.979 425 N HN 0.186 nan 8.380 nan 0.000 0.431 426 A N 0.826 123.623 122.820 -0.038 0.000 1.997 426 A HA -0.022 4.299 4.320 0.000 0.000 0.221 426 A C 1.423 178.999 177.584 -0.015 0.000 1.172 426 A CA 1.680 53.698 52.037 -0.031 0.000 0.645 426 A CB -1.079 17.899 19.000 -0.036 0.000 0.813 426 A HN 0.429 nan 8.150 nan 0.000 0.454 427 G N -1.507 107.285 108.800 -0.014 0.000 2.422 427 G HA2 -0.129 3.831 3.960 0.000 0.000 0.290 427 G HA3 -0.129 3.831 3.960 0.000 0.000 0.290 427 G C -0.333 174.562 174.900 -0.007 0.000 1.059 427 G CA 0.450 45.545 45.100 -0.008 0.000 1.242 427 G HN 0.630 nan 8.290 nan 0.000 0.520 428 L N -0.105 121.112 121.223 -0.011 0.000 2.309 428 L HA 0.501 4.841 4.340 0.000 0.000 0.261 428 L C -0.457 176.408 176.870 -0.008 0.000 1.021 428 L CA -0.904 53.930 54.840 -0.009 0.000 0.823 428 L CB 1.877 43.928 42.059 -0.012 0.000 1.366 428 L HN 0.135 nan 8.230 nan 0.000 0.423 429 D N 1.595 121.991 120.400 -0.006 0.000 2.455 429 D HA 0.234 4.875 4.640 0.000 0.000 0.234 429 D C 0.992 177.288 176.300 -0.006 0.000 1.224 429 D CA 0.384 54.381 54.000 -0.005 0.000 0.999 429 D CB 1.128 41.927 40.800 -0.003 0.000 1.072 429 D HN 0.641 nan 8.370 nan 0.000 0.514 430 A N 3.891 126.705 122.820 -0.009 0.000 1.906 430 A HA -0.342 3.978 4.320 0.000 0.000 0.236 430 A C 2.182 179.763 177.584 -0.006 0.000 1.793 430 A CA 2.313 54.345 52.037 -0.009 0.000 0.813 430 A CB -1.096 17.896 19.000 -0.013 0.000 0.841 430 A HN 0.668 nan 8.150 nan 0.000 0.491 431 I N -0.060 120.507 120.570 -0.005 0.000 2.300 431 I HA -0.280 3.890 4.170 0.000 0.000 0.252 431 I C 1.881 177.998 176.117 -0.000 0.000 1.119 431 I CA 2.633 63.931 61.300 -0.002 0.000 1.384 431 I CB -0.555 37.443 38.000 -0.002 0.000 1.062 431 I HN 0.600 nan 8.210 nan 0.000 0.426 432 E N 0.916 121.116 120.200 0.000 0.000 2.007 432 E HA -0.226 4.124 4.350 0.000 0.000 0.203 432 E C 2.199 178.801 176.600 0.004 0.000 1.020 432 E CA 2.469 58.871 56.400 0.002 0.000 0.845 432 E CB -0.361 29.341 29.700 0.003 0.000 0.779 432 E HN 0.598 nan 8.360 nan 0.000 0.466 433 I N 1.188 121.759 120.570 0.002 0.000 2.423 433 I HA -0.241 3.929 4.170 0.000 0.000 0.254 433 I C 2.105 178.226 176.117 0.006 0.000 1.151 433 I CA 0.603 61.905 61.300 0.004 0.000 1.421 433 I CB -0.309 37.691 38.000 -0.000 0.000 1.079 433 I HN 0.216 nan 8.210 nan 0.000 0.431 434 L N 0.176 121.400 121.223 0.002 0.000 2.240 434 L HA -0.068 4.272 4.340 0.000 0.000 0.211 434 L C 2.550 179.425 176.870 0.008 0.000 1.106 434 L CA 1.156 55.997 54.840 0.002 0.000 0.793 434 L CB -0.621 41.436 42.059 -0.004 0.000 0.927 434 L HN 0.167 nan 8.230 nan 0.000 0.446 435 V N -0.085 119.834 119.914 0.008 0.000 2.379 435 V HA -0.225 3.895 4.120 0.000 0.000 0.245 435 V C 2.488 178.591 176.094 0.016 0.000 1.044 435 V CA 1.293 63.600 62.300 0.011 0.000 1.036 435 V CB -0.584 31.244 31.823 0.009 0.000 0.664 435 V HN 0.423 nan 8.190 nan 0.000 0.453 436 K N 0.333 120.742 120.400 0.015 0.000 2.009 436 K HA -0.132 4.188 4.320 0.000 0.000 0.210 436 K C 2.165 178.782 176.600 0.028 0.000 1.049 436 K CA 1.600 57.898 56.287 0.018 0.000 0.929 436 K CB -0.632 31.878 32.500 0.016 0.000 0.714 436 K HN 0.359 nan 8.250 nan 0.000 0.440 437 V N 1.612 121.546 119.914 0.034 0.000 2.358 437 V HA -0.199 3.922 4.120 0.000 0.000 0.246 437 V C 2.442 178.587 176.094 0.084 0.000 1.047 437 V CA 1.473 63.808 62.300 0.057 0.000 1.035 437 V CB -0.510 31.343 31.823 0.050 0.000 0.658 437 V HN 0.287 nan 8.190 nan 0.000 0.452 438 R N -0.018 120.515 120.500 0.054 0.000 2.082 438 R HA -0.202 4.138 4.340 0.000 0.000 0.234 438 R C 2.500 178.838 176.300 0.064 0.000 1.136 438 R CA 1.727 57.856 56.100 0.049 0.000 0.935 438 R CB -0.823 29.492 30.300 0.024 0.000 0.842 438 R HN 0.521 nan 8.270 nan 0.000 0.430 439 A N 1.238 124.084 122.820 0.044 0.000 1.881 439 A HA -0.292 4.029 4.320 0.000 0.000 0.219 439 A C 2.392 180.003 177.584 0.046 0.000 1.215 439 A CA 2.430 54.489 52.037 0.037 0.000 0.648 439 A CB -1.106 17.910 19.000 0.027 0.000 0.832 439 A HN 0.514 nan 8.150 nan 0.000 0.455 440 A N -1.962 120.886 122.820 0.048 0.000 1.978 440 A HA -0.228 4.093 4.320 0.000 0.000 0.220 440 A C 2.021 179.624 177.584 0.032 0.000 1.170 440 A CA 2.202 54.256 52.037 0.029 0.000 0.636 440 A CB -0.823 18.187 19.000 0.016 0.000 0.810 440 A HN 0.812 nan 8.150 nan 0.000 0.448 441 H N -1.368 117.703 119.070 0.002 0.000 2.448 441 H HA 0.302 4.858 4.556 0.000 0.000 0.292 441 H C 1.938 177.267 175.328 0.002 0.000 1.035 441 H CA 0.797 56.846 56.048 0.002 0.000 1.349 441 H CB 0.070 29.832 29.762 0.001 0.000 1.425 441 H HN 0.468 nan 8.280 nan 0.000 0.539 442 A N -0.608 122.293 122.820 0.135 0.000 2.276 442 A HA 0.098 4.418 4.320 0.000 0.000 0.212 442 A C 1.335 178.946 177.584 0.045 0.000 1.230 442 A CA 0.674 52.761 52.037 0.083 0.000 0.844 442 A CB 0.004 19.038 19.000 0.056 0.000 0.860 442 A HN 0.394 nan 8.150 nan 0.000 0.486 443 S N -0.381 115.336 115.700 0.028 0.000 3.200 443 S HA 0.033 4.504 4.470 0.000 0.000 0.209 443 S C 1.491 176.080 174.600 -0.018 0.000 0.869 443 S CA 0.485 58.688 58.200 0.004 0.000 0.820 443 S CB -0.447 62.755 63.200 0.003 0.000 0.834 443 S HN 0.590 nan 8.310 nan 0.000 0.622 444 N N 1.256 119.927 118.700 -0.049 0.000 2.048 444 N HA 0.367 5.107 4.740 0.000 0.000 0.193 444 N C 0.881 176.335 175.510 -0.094 0.000 1.061 444 N CA 1.327 54.330 53.050 -0.079 0.000 0.849 444 N CB -0.102 38.322 38.487 -0.105 0.000 1.044 444 N HN 0.574 nan 8.380 nan 0.000 0.429 445 G N -1.162 107.525 108.800 -0.188 0.000 2.356 445 G HA2 -0.102 3.858 3.960 0.000 0.000 0.266 445 G HA3 -0.102 3.858 3.960 0.000 0.000 0.266 445 G C -0.542 174.205 174.900 -0.255 0.000 1.312 445 G CA 0.010 45.026 45.100 -0.140 0.000 0.922 445 G HN 0.323 nan 8.290 nan 0.000 0.480 446 N N 0.940 119.633 118.700 -0.011 0.000 2.036 446 N HA -0.167 4.573 4.740 0.000 0.000 0.195 446 N C 1.942 177.521 175.510 0.114 0.000 1.037 446 N CA 2.323 55.467 53.050 0.158 0.000 0.855 446 N CB -0.322 38.214 38.487 0.082 0.000 1.033 446 N HN 0.744 nan 8.380 nan 0.000 0.423 447 K N 0.293 120.684 120.400 -0.015 0.000 2.076 447 K HA 0.067 4.387 4.320 0.000 0.000 0.204 447 K C 0.045 176.618 176.600 -0.046 0.000 1.051 447 K CA 1.072 57.353 56.287 -0.009 0.000 0.949 447 K CB -0.216 32.276 32.500 -0.012 0.000 0.726 447 K HN 0.414 nan 8.250 nan 0.000 0.443 448 C N 1.063 120.274 119.300 -0.149 0.000 2.301 448 C HA 0.872 5.333 4.460 0.000 0.000 0.313 448 C C -0.149 174.681 174.990 -0.266 0.000 1.121 448 C CA -0.969 57.954 59.018 -0.157 0.000 1.507 448 C CB -0.048 27.637 27.740 -0.091 0.000 1.975 448 C HN 0.449 nan 8.230 nan 0.000 0.425 449 A N 2.195 124.911 122.820 -0.172 0.000 2.100 449 A HA 0.607 4.927 4.320 0.000 0.000 0.249 449 A C 0.152 177.825 177.584 0.149 0.000 1.447 449 A CA 0.296 52.312 52.037 -0.035 0.000 1.397 449 A CB -0.794 18.164 19.000 -0.070 0.000 1.118 449 A HN 1.312 nan 8.150 nan 0.000 0.764 450 G N -0.222 108.622 108.800 0.074 0.000 2.582 450 G HA2 0.610 4.570 3.960 0.000 0.000 0.232 450 G HA3 0.610 4.570 3.960 0.000 0.000 0.232 450 G C -0.287 174.637 174.900 0.041 0.000 1.458 450 G CA -0.457 44.681 45.100 0.063 0.000 1.062 450 G HN 0.933 nan 8.290 nan 0.000 0.566 451 L N 0.268 121.500 121.223 0.015 0.000 2.422 451 L HA 0.247 4.587 4.340 0.000 0.000 0.263 451 L C -0.392 176.458 176.870 -0.032 0.000 1.372 451 L CA -0.636 54.201 54.840 -0.005 0.000 0.857 451 L CB 0.983 43.036 42.059 -0.011 0.000 1.024 451 L HN 0.441 nan 8.230 nan 0.000 0.507 452 N N 0.567 119.263 118.700 -0.007 0.000 2.458 452 N HA 0.100 4.841 4.740 0.000 0.000 0.258 452 N C 1.117 176.585 175.510 -0.069 0.000 1.219 452 N CA 0.468 53.507 53.050 -0.019 0.000 0.902 452 N CB 1.614 40.143 38.487 0.070 0.000 1.076 452 N HN 0.331 nan 8.380 nan 0.000 0.455 453 V N 2.260 122.040 119.914 -0.223 0.000 2.992 453 V HA 0.121 4.241 4.120 0.000 0.000 0.250 453 V C 1.519 177.517 176.094 -0.160 0.000 1.090 453 V CA 0.797 62.943 62.300 -0.257 0.000 1.101 453 V CB -0.885 30.667 31.823 -0.453 0.000 0.743 453 V HN 0.433 nan 8.190 nan 0.000 0.468 454 F N 2.134 122.086 119.950 0.002 0.000 2.014 454 F HA -0.004 4.524 4.527 0.000 0.000 0.295 454 F C 2.745 178.546 175.800 0.001 0.000 1.145 454 F CA 2.410 60.410 58.000 0.002 0.000 1.178 454 F CB -1.406 37.595 39.000 0.002 0.000 0.972 454 F HN 0.112 nan 8.300 nan 0.000 0.476 455 T N -1.620 113.061 114.554 0.212 0.000 3.044 455 T HA 0.292 4.642 4.350 0.000 0.000 0.255 455 T C 0.728 175.469 174.700 0.068 0.000 1.073 455 T CA 0.858 63.028 62.100 0.116 0.000 1.125 455 T CB -0.426 68.493 68.868 0.086 0.000 0.908 455 T HN 0.528 nan 8.240 nan 0.000 0.480 456 G N 1.550 110.384 108.800 0.056 0.000 2.689 456 G HA2 0.323 4.284 3.960 0.000 0.000 0.273 456 G HA3 0.323 4.284 3.960 0.000 0.000 0.273 456 G C -0.139 174.775 174.900 0.023 0.000 1.062 456 G CA -0.273 44.843 45.100 0.026 0.000 1.279 456 G HN 0.974 nan 8.290 nan 0.000 0.547 457 A N 0.041 122.873 122.820 0.021 0.000 2.517 457 A HA 0.824 5.144 4.320 0.000 0.000 0.296 457 A C 0.004 177.600 177.584 0.021 0.000 0.983 457 A CA 0.145 52.194 52.037 0.019 0.000 0.634 457 A CB 0.557 19.569 19.000 0.021 0.000 1.341 457 A HN 2.065 nan 8.150 nan 0.000 0.438 458 V N 1.724 121.650 119.914 0.019 0.000 2.599 458 V HA 0.468 4.588 4.120 0.000 0.000 0.300 458 V C 0.418 176.523 176.094 0.018 0.000 1.034 458 V CA 1.551 63.864 62.300 0.022 0.000 1.115 458 V CB 0.721 32.558 31.823 0.023 0.000 0.934 458 V HN 1.045 nan 8.190 nan 0.000 0.485 459 E N 4.849 125.061 120.200 0.020 0.000 2.446 459 E HA 0.274 4.624 4.350 0.000 0.000 0.276 459 E C -1.486 175.117 176.600 0.006 0.000 0.969 459 E CA -0.822 55.587 56.400 0.016 0.000 0.800 459 E CB 1.959 31.677 29.700 0.031 0.000 1.341 459 E HN 0.617 nan 8.360 nan 0.000 0.460 460 D N 3.434 123.833 120.400 -0.001 0.000 2.522 460 D HA 0.094 4.734 4.640 0.000 0.000 0.218 460 D C 0.965 177.266 176.300 0.002 0.000 1.149 460 D CA -0.418 53.574 54.000 -0.014 0.000 0.981 460 D CB 0.241 41.030 40.800 -0.018 0.000 1.041 460 D HN 0.360 nan 8.370 nan 0.000 0.518 461 M N 1.966 121.572 119.600 0.010 0.000 2.471 461 M HA -0.261 4.219 4.480 0.000 0.000 0.260 461 M C 2.288 178.599 176.300 0.019 0.000 1.065 461 M CA 1.412 56.725 55.300 0.023 0.000 1.075 461 M CB -1.346 31.272 32.600 0.029 0.000 1.258 461 M HN 0.557 nan 8.290 nan 0.000 0.457 462 C N -0.006 119.302 119.300 0.012 0.000 2.382 462 C HA -0.238 4.222 4.460 0.000 0.000 0.274 462 C C 2.514 177.508 174.990 0.007 0.000 1.180 462 C CA 1.534 60.557 59.018 0.009 0.000 1.799 462 C CB -1.319 26.422 27.740 0.002 0.000 2.094 462 C HN 0.597 nan 8.230 nan 0.000 0.468 463 E N -0.202 120.000 120.200 0.004 0.000 2.153 463 E HA -0.180 4.170 4.350 0.000 0.000 0.194 463 E C 1.667 178.273 176.600 0.010 0.000 0.988 463 E CA 1.180 57.583 56.400 0.005 0.000 0.811 463 E CB -0.315 29.385 29.700 -0.001 0.000 0.746 463 E HN 0.735 nan 8.360 nan 0.000 0.466 464 N N -0.353 118.357 118.700 0.017 0.000 2.409 464 N HA -0.020 4.720 4.740 0.000 0.000 0.179 464 N C 0.414 175.938 175.510 0.024 0.000 1.032 464 N CA 0.239 53.303 53.050 0.024 0.000 0.898 464 N CB 0.378 38.889 38.487 0.040 0.000 0.971 464 N HN 0.143 nan 8.380 nan 0.000 0.441 465 G N 1.181 109.994 108.800 0.021 0.000 2.422 465 G HA2 -0.187 3.774 3.960 0.000 0.000 0.290 465 G HA3 -0.187 3.774 3.960 0.000 0.000 0.290 465 G C -0.188 174.733 174.900 0.035 0.000 1.059 465 G CA 0.337 45.451 45.100 0.024 0.000 1.242 465 G HN 0.302 nan 8.290 nan 0.000 0.520 466 V N -2.176 117.759 119.914 0.035 0.000 2.703 466 V HA 0.623 4.743 4.120 0.000 0.000 0.290 466 V C 0.192 176.304 176.094 0.030 0.000 1.035 466 V CA -0.733 61.591 62.300 0.039 0.000 1.185 466 V CB 0.854 32.711 31.823 0.055 0.000 1.178 466 V HN 0.727 nan 8.190 nan 0.000 0.562 467 V N 1.800 121.729 119.914 0.024 0.000 2.715 467 V HA 0.712 4.832 4.120 0.000 0.000 0.310 467 V C 0.087 176.191 176.094 0.017 0.000 1.054 467 V CA -0.529 61.784 62.300 0.021 0.000 0.928 467 V CB 2.088 33.921 31.823 0.018 0.000 1.007 467 V HN 0.885 nan 8.190 nan 0.000 0.437 468 E N 4.174 124.383 120.200 0.015 0.000 2.281 468 E HA 0.697 5.047 4.350 0.000 0.000 0.257 468 E C -2.919 173.687 176.600 0.010 0.000 0.971 468 E CA -2.313 54.094 56.400 0.012 0.000 0.839 468 E CB 1.586 31.292 29.700 0.010 0.000 1.238 468 E HN 0.347 nan 8.360 nan 0.000 0.412 469 P HA 0.116 nan 4.420 nan 0.000 0.284 469 P C -0.075 177.228 177.300 0.006 0.000 1.292 469 P CA -0.659 62.444 63.100 0.006 0.000 0.800 469 P CB 0.722 32.425 31.700 0.005 0.000 1.188 470 L N 0.498 121.724 121.223 0.004 0.000 2.477 470 L HA 0.144 4.485 4.340 0.000 0.000 0.220 470 L C 2.001 178.872 176.870 0.002 0.000 1.106 470 L CA 0.979 55.821 54.840 0.004 0.000 0.851 470 L CB -0.253 41.808 42.059 0.003 0.000 0.994 470 L HN 0.391 nan 8.230 nan 0.000 0.462 471 R N -0.581 119.921 120.500 0.002 0.000 2.127 471 R HA -0.062 4.278 4.340 0.000 0.000 0.217 471 R C 1.924 178.225 176.300 0.002 0.000 1.074 471 R CA 0.723 56.824 56.100 0.002 0.000 0.991 471 R CB 0.138 30.439 30.300 0.001 0.000 0.895 471 R HN 0.069 nan 8.270 nan 0.000 0.450 472 V N 1.924 121.840 119.914 0.003 0.000 2.345 472 V HA -0.454 3.667 4.120 0.000 0.000 0.235 472 V C 2.105 178.201 176.094 0.003 0.000 0.972 472 V CA 2.658 64.960 62.300 0.003 0.000 1.087 472 V CB -0.869 30.956 31.823 0.003 0.000 0.765 472 V HN 0.386 nan 8.190 nan 0.000 0.522 473 K N 0.585 120.987 120.400 0.003 0.000 2.362 473 K HA -0.132 4.188 4.320 0.000 0.000 0.200 473 K C 1.936 178.538 176.600 0.004 0.000 1.046 473 K CA 1.721 58.010 56.287 0.003 0.000 0.952 473 K CB -0.488 32.013 32.500 0.001 0.000 0.753 473 K HN 0.894 nan 8.250 nan 0.000 0.466 474 T N -2.516 112.040 114.554 0.003 0.000 2.851 474 T HA -0.063 4.287 4.350 0.000 0.000 0.262 474 T C 1.911 176.615 174.700 0.006 0.000 1.043 474 T CA 0.669 62.770 62.100 0.002 0.000 1.140 474 T CB -0.208 68.660 68.868 -0.001 0.000 0.872 474 T HN 0.083 nan 8.240 nan 0.000 0.446 475 Q N 1.075 120.879 119.800 0.007 0.000 2.204 475 Q HA 0.472 4.813 4.340 0.000 0.000 0.198 475 Q C 2.470 178.477 176.000 0.012 0.000 0.946 475 Q CA 1.238 57.046 55.803 0.009 0.000 0.859 475 Q CB -0.839 27.903 28.738 0.006 0.000 0.946 475 Q HN 0.631 nan 8.270 nan 0.000 0.474 476 A N 0.759 123.585 122.820 0.010 0.000 1.908 476 A HA -0.182 4.138 4.320 0.000 0.000 0.218 476 A C 1.937 179.531 177.584 0.017 0.000 1.181 476 A CA 1.830 53.873 52.037 0.010 0.000 0.627 476 A CB -0.884 18.119 19.000 0.005 0.000 0.818 476 A HN 0.511 nan 8.150 nan 0.000 0.445 477 I N -3.101 117.483 120.570 0.023 0.000 2.584 477 I HA -0.138 4.032 4.170 0.000 0.000 0.255 477 I C 2.196 178.351 176.117 0.063 0.000 1.145 477 I CA 1.315 62.640 61.300 0.042 0.000 1.462 477 I CB -0.503 37.526 38.000 0.048 0.000 1.102 477 I HN 0.280 nan 8.210 nan 0.000 0.433 478 Q N 0.824 120.649 119.800 0.042 0.000 2.259 478 Q HA 0.058 4.398 4.340 0.000 0.000 0.201 478 Q C 2.414 178.442 176.000 0.045 0.000 0.938 478 Q CA 0.776 56.606 55.803 0.046 0.000 0.872 478 Q CB 0.095 28.848 28.738 0.024 0.000 0.971 478 Q HN 0.356 nan 8.270 nan 0.000 0.494 479 S N 0.760 116.480 115.700 0.032 0.000 2.402 479 S HA -0.201 4.269 4.470 0.000 0.000 0.233 479 S C 1.851 176.472 174.600 0.035 0.000 1.030 479 S CA 1.299 59.515 58.200 0.028 0.000 1.003 479 S CB -0.116 63.095 63.200 0.019 0.000 0.813 479 S HN 0.496 nan 8.310 nan 0.000 0.477 480 A N 0.868 123.713 122.820 0.040 0.000 1.871 480 A HA 0.428 4.749 4.320 0.000 0.000 0.211 480 A C 2.350 179.976 177.584 0.071 0.000 1.207 480 A CA 1.242 53.303 52.037 0.041 0.000 0.620 480 A CB -1.272 17.741 19.000 0.022 0.000 0.860 480 A HN 0.517 nan 8.150 nan 0.000 0.450 481 A N -0.200 122.694 122.820 0.124 0.000 1.915 481 A HA -0.232 4.088 4.320 0.000 0.000 0.220 481 A C 1.746 179.437 177.584 0.179 0.000 1.198 481 A CA 1.915 54.086 52.037 0.222 0.000 0.647 481 A CB -0.431 18.768 19.000 0.330 0.000 0.825 481 A HN 0.519 nan 8.150 nan 0.000 0.456 482 E N -1.096 119.171 120.200 0.113 0.000 2.451 482 E HA 0.148 4.498 4.350 0.000 0.000 0.194 482 E C 1.102 177.739 176.600 0.060 0.000 1.027 482 E CA 0.260 56.712 56.400 0.087 0.000 0.914 482 E CB 0.376 30.111 29.700 0.059 0.000 1.054 482 E HN 0.514 nan 8.360 nan 0.000 0.461 483 S N -0.174 115.561 115.700 0.057 0.000 2.566 483 S HA -0.066 4.404 4.470 0.000 0.000 0.234 483 S C 2.114 176.736 174.600 0.036 0.000 1.075 483 S CA 1.081 59.303 58.200 0.037 0.000 0.926 483 S CB 0.220 63.438 63.200 0.029 0.000 0.811 483 S HN 0.417 nan 8.310 nan 0.000 0.518 484 T N 0.519 115.099 114.554 0.044 0.000 2.951 484 T HA -0.052 4.298 4.350 0.000 0.000 0.268 484 T C 1.622 176.349 174.700 0.046 0.000 1.073 484 T CA 1.524 63.647 62.100 0.038 0.000 1.134 484 T CB -0.494 68.388 68.868 0.023 0.000 0.884 484 T HN 0.651 nan 8.240 nan 0.000 0.479 485 E N 1.045 121.288 120.200 0.072 0.000 2.150 485 E HA -0.165 4.185 4.350 0.000 0.000 0.193 485 E C 2.300 178.913 176.600 0.022 0.000 0.985 485 E CA 1.058 57.490 56.400 0.053 0.000 0.814 485 E CB -0.434 29.322 29.700 0.093 0.000 0.752 485 E HN 0.596 nan 8.360 nan 0.000 0.466 486 M N 0.766 120.381 119.600 0.026 0.000 2.077 486 M HA -0.130 4.350 4.480 0.000 0.000 0.261 486 M C 1.979 178.285 176.300 0.009 0.000 1.070 486 M CA 1.398 56.708 55.300 0.016 0.000 1.125 486 M CB -0.333 32.279 32.600 0.019 0.000 1.339 486 M HN 0.304 nan 8.290 nan 0.000 0.409 487 L N 1.097 122.327 121.223 0.012 0.000 2.189 487 L HA -0.201 4.139 4.340 0.000 0.000 0.214 487 L C 2.346 179.217 176.870 0.001 0.000 1.097 487 L CA 0.984 55.829 54.840 0.009 0.000 0.764 487 L CB -0.903 41.164 42.059 0.013 0.000 0.900 487 L HN 0.371 nan 8.230 nan 0.000 0.436 488 L N -0.860 120.357 121.223 -0.010 0.000 2.552 488 L HA -0.039 4.301 4.340 0.000 0.000 0.227 488 L C 2.166 179.010 176.870 -0.043 0.000 1.146 488 L CA 0.851 55.670 54.840 -0.034 0.000 0.858 488 L CB -0.566 41.462 42.059 -0.052 0.000 0.969 488 L HN 0.267 nan 8.230 nan 0.000 0.451 489 R N 0.171 120.656 120.500 -0.024 0.000 1.966 489 R HA 0.093 4.434 4.340 0.000 0.000 0.170 489 R C 0.540 176.834 176.300 -0.010 0.000 1.036 489 R CA -0.165 55.924 56.100 -0.018 0.000 1.316 489 R CB -1.083 29.205 30.300 -0.019 0.000 0.696 489 R HN -0.015 nan 8.270 nan 0.000 0.572 490 I N 3.690 124.263 120.570 0.005 0.000 2.734 490 I HA -0.211 3.959 4.170 0.000 0.000 0.128 490 I C -0.158 175.969 176.117 0.016 0.000 0.883 490 I CA 1.066 62.374 61.300 0.013 0.000 2.784 490 I CB -0.423 37.586 38.000 0.014 0.000 0.554 490 I HN 0.861 nan 8.210 nan 0.000 0.352 491 D N 3.905 124.320 120.400 0.026 0.000 2.539 491 D HA 0.146 4.786 4.640 0.000 0.000 0.232 491 D C -0.122 176.209 176.300 0.052 0.000 1.256 491 D CA -0.173 53.846 54.000 0.033 0.000 0.810 491 D CB 0.521 41.340 40.800 0.032 0.000 1.090 491 D HN 0.685 nan 8.370 nan 0.000 0.519 492 D N -0.031 120.400 120.400 0.052 0.000 2.970 492 D HA 0.361 5.001 4.640 0.000 0.000 0.230 492 D C -1.563 174.770 176.300 0.056 0.000 1.276 492 D CA -0.681 53.352 54.000 0.056 0.000 0.910 492 D CB 2.306 43.127 40.800 0.036 0.000 1.590 492 D HN -0.172 nan 8.370 nan 0.000 0.551 493 V N 4.933 124.893 119.914 0.077 0.000 2.380 493 V HA 0.342 4.462 4.120 0.000 0.000 0.272 493 V C 0.174 176.270 176.094 0.003 0.000 1.011 493 V CA -0.702 61.635 62.300 0.060 0.000 0.826 493 V CB 0.889 32.780 31.823 0.114 0.000 1.040 493 V HN 0.612 nan 8.190 nan 0.000 0.441 494 I N 4.110 124.665 120.570 -0.025 0.000 2.396 494 I HA 0.655 4.826 4.170 0.000 0.000 0.289 494 I C 0.595 176.681 176.117 -0.052 0.000 1.056 494 I CA 0.320 61.586 61.300 -0.057 0.000 1.365 494 I CB 1.170 39.146 38.000 -0.041 0.000 1.407 494 I HN 0.701 nan 8.210 nan 0.000 0.509 495 A N 5.503 128.282 122.820 -0.069 0.000 2.566 495 A HA 0.969 5.289 4.320 0.000 0.000 0.292 495 A C -1.031 176.530 177.584 -0.038 0.000 1.112 495 A CA -0.511 51.499 52.037 -0.045 0.000 0.707 495 A CB 2.114 21.100 19.000 -0.025 0.000 1.302 495 A HN 0.885 nan 8.150 nan 0.000 0.409 496 A N 1.058 123.863 122.820 -0.025 0.000 1.943 496 A HA 0.630 4.950 4.320 0.000 0.000 0.293 496 A C -0.656 176.918 177.584 -0.017 0.000 1.143 496 A CA 0.891 52.916 52.037 -0.019 0.000 0.916 496 A CB -0.273 18.714 19.000 -0.021 0.000 1.297 496 A HN 2.696 nan 8.150 nan 0.000 0.372 497 E N 0.000 120.195 120.200 -0.009 0.000 2.725 497 E HA 0.000 4.350 4.350 0.000 0.000 0.291 497 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 497 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 497 E HN 0.000 nan 8.360 nan 0.000 0.440