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 2x5z_1_A DATA FIRST_RESID 1 DATA SEQUENCE VMKALILAGG SGERFWPLST PETPKQFLKL FGNKSLMRWT FERVLEEMDP DATA SEQUENCE KDVIVVTHKD YVERTKKELP ELPDENIIAE PMKKNTAPAC FIGTKLADDD DATA SEQUENCE EPVLVLPADH RIPDTKKFWK TVKKALDALE KYDGLFTFGI VPTRPETGYG DATA SEQUENCE YIEIGEELEE GVHKVAQFRE KPDLETAKKF VESGRFLWNS GMFLWKAREF DATA SEQUENCE IEEVKVCEPS IYENLKDVDP RNFEELKKAY EKVPSISVDY AVMEKSKKVR DATA SEQUENCE VVKADFEWSD LGNWSSVREI EGYTEESDEV ILVDSDRVFV KTHNKPIAVV DATA SEQUENCE GLSDVIVIDT PNGILICKEE YAQKVREVVK KLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.107 176.094 0.022 0.000 1.182 1 V CA 0.000 62.307 62.300 0.012 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 M N 0.376 119.995 119.600 0.030 0.000 2.484 2 M HA 0.480 4.982 4.480 0.037 0.000 0.292 2 M C -2.523 173.806 176.300 0.049 0.000 1.123 2 M CA -0.440 54.886 55.300 0.042 0.000 0.910 2 M CB 2.232 34.863 32.600 0.051 0.000 1.782 2 M HN 0.578 nan 8.290 nan 0.000 0.512 3 K N 1.864 122.294 120.400 0.049 0.000 2.281 3 K HA 0.908 5.251 4.320 0.037 0.000 0.242 3 K C -1.123 175.506 176.600 0.048 0.000 0.971 3 K CA -0.796 55.524 56.287 0.054 0.000 0.834 3 K CB 2.389 34.921 32.500 0.054 0.000 1.181 3 K HN 0.692 nan 8.250 nan 0.000 0.435 4 A N 1.899 124.758 122.820 0.065 0.000 2.331 4 A HA 0.560 4.902 4.320 0.037 0.000 0.320 4 A C -1.564 176.050 177.584 0.050 0.000 1.138 4 A CA -0.617 51.453 52.037 0.055 0.000 0.790 4 A CB 0.771 19.832 19.000 0.102 0.000 1.206 4 A HN 0.484 nan 8.150 nan 0.000 0.470 5 L N 3.885 125.117 121.223 0.015 0.000 2.316 5 L HA 0.586 4.948 4.340 0.037 0.000 0.280 5 L C -0.988 175.897 176.870 0.024 0.000 1.006 5 L CA -0.284 54.574 54.840 0.031 0.000 0.836 5 L CB 0.654 42.726 42.059 0.022 0.000 1.221 5 L HN 0.597 nan 8.230 nan 0.000 0.418 6 I N 6.086 126.681 120.570 0.042 0.000 2.325 6 I HA 0.249 4.441 4.170 0.037 0.000 0.291 6 I C -0.486 175.646 176.117 0.026 0.000 1.019 6 I CA -0.397 60.915 61.300 0.021 0.000 1.302 6 I CB 0.950 38.969 38.000 0.031 0.000 1.401 6 I HN 0.457 nan 8.210 nan 0.000 0.485 7 L N 7.068 128.301 121.223 0.018 0.000 2.257 7 L HA 0.565 4.928 4.340 0.037 0.000 0.290 7 L C 0.291 177.167 176.870 0.009 0.000 1.044 7 L CA -0.272 54.596 54.840 0.046 0.000 0.810 7 L CB 1.020 43.125 42.059 0.076 0.000 1.193 7 L HN 0.663 nan 8.230 nan 0.000 0.425 8 A N 2.519 125.353 122.820 0.024 0.000 2.536 8 A HA 0.674 5.016 4.320 0.037 0.000 0.329 8 A C 0.622 178.239 177.584 0.054 0.000 1.321 8 A CA -0.209 51.808 52.037 -0.034 0.000 0.804 8 A CB 0.527 19.461 19.000 -0.110 0.000 1.126 8 A HN 0.841 nan 8.150 nan 0.000 0.480 9 G N 1.170 110.007 108.800 0.062 0.000 4.165 9 G HA2 0.443 4.426 3.960 0.037 0.000 0.287 9 G HA3 0.443 4.426 3.960 0.037 0.000 0.287 9 G C 0.508 175.481 174.900 0.122 0.000 1.019 9 G CA 0.510 45.715 45.100 0.175 0.000 0.806 9 G HN 1.025 nan 8.290 nan 0.000 0.447 10 G N 0.729 109.529 108.800 0.000 0.000 2.507 10 G HA2 0.449 4.432 3.960 0.037 0.000 0.271 10 G HA3 0.449 4.432 3.960 0.037 0.000 0.271 10 G C 0.184 175.086 174.900 0.004 0.000 1.189 10 G CA 0.138 45.238 45.100 0.001 0.000 0.859 10 G HN 0.635 nan 8.290 nan 0.000 0.542 11 S N -0.093 115.634 115.700 0.045 0.000 2.433 11 S HA 0.519 5.012 4.470 0.037 0.000 0.310 11 S C 0.745 175.390 174.600 0.075 0.000 1.097 11 S CA -0.200 58.035 58.200 0.059 0.000 1.103 11 S CB 1.897 65.142 63.200 0.076 0.000 0.992 11 S HN 0.937 nan 8.310 nan 0.000 0.469 12 G N 1.553 110.400 108.800 0.078 0.000 3.233 12 G HA2 0.166 4.149 3.960 0.037 0.000 0.227 12 G HA3 0.166 4.149 3.960 0.037 0.000 0.227 12 G C 0.628 175.643 174.900 0.191 0.000 1.175 12 G CA -0.412 44.779 45.100 0.151 0.000 0.781 12 G HN 0.721 nan 8.290 nan 0.000 0.542 13 E N 0.639 120.921 120.200 0.136 0.000 2.171 13 E HA -0.114 4.258 4.350 0.037 0.000 0.197 13 E C 2.428 179.113 176.600 0.143 0.000 0.997 13 E CA 0.760 57.250 56.400 0.151 0.000 0.810 13 E CB -0.054 29.707 29.700 0.103 0.000 0.738 13 E HN 0.320 nan 8.360 nan 0.000 0.467 14 R N -0.502 120.007 120.500 0.015 0.000 2.285 14 R HA -0.037 4.325 4.340 0.037 0.000 0.213 14 R C 0.585 176.601 176.300 -0.473 0.000 1.068 14 R CA 0.575 56.562 56.100 -0.189 0.000 1.004 14 R CB -0.014 30.084 30.300 -0.336 0.000 0.873 14 R HN 0.203 nan 8.270 nan 0.000 0.467 15 F N -1.378 118.501 119.950 -0.117 0.000 2.639 15 F HA 0.128 4.676 4.527 0.034 0.000 0.300 15 F C 0.546 176.476 175.800 0.217 0.000 1.109 15 F CA -1.092 56.703 58.000 -0.341 0.000 1.335 15 F CB -0.094 38.578 39.000 -0.547 0.000 1.014 15 F HN 0.034 nan 8.300 nan 0.000 0.537 16 W N 5.157 126.638 121.300 0.301 0.000 2.193 16 W HA 0.152 4.834 4.660 0.037 0.000 0.338 16 W C -1.782 175.032 176.519 0.492 0.000 1.310 16 W CA -1.435 56.115 57.345 0.342 0.000 1.243 16 W CB 0.854 30.464 29.460 0.251 0.000 1.165 16 W HN -0.157 nan 8.180 nan 0.000 0.566 17 P HA -0.061 nan 4.420 nan 0.000 0.258 17 P C 0.943 177.997 177.300 -0.410 0.000 1.416 17 P CA 0.228 62.513 63.100 -1.359 0.000 0.927 17 P CB 0.369 31.076 31.700 -1.655 0.000 1.444 18 L N 0.726 121.986 121.223 0.062 0.000 2.044 18 L HA 0.068 4.431 4.340 0.037 0.000 0.205 18 L C 0.936 177.849 176.870 0.071 0.000 1.075 18 L CA 1.516 56.430 54.840 0.123 0.000 0.747 18 L CB -1.040 41.212 42.059 0.322 0.000 0.903 18 L HN -0.051 nan 8.230 nan 0.000 0.435 19 S N -0.863 114.920 115.700 0.138 0.000 2.554 19 S HA 0.509 5.002 4.470 0.037 0.000 0.278 19 S C 0.171 174.874 174.600 0.170 0.000 1.242 19 S CA -0.196 58.082 58.200 0.130 0.000 1.051 19 S CB 0.719 64.012 63.200 0.155 0.000 0.986 19 S HN 0.460 nan 8.310 nan 0.000 0.502 20 T N -0.092 114.528 114.554 0.110 0.000 2.928 20 T HA 0.494 4.867 4.350 0.037 0.000 0.284 20 T C -2.249 172.452 174.700 0.003 0.000 1.008 20 T CA -2.005 60.148 62.100 0.088 0.000 1.057 20 T CB 0.888 69.781 68.868 0.041 0.000 1.018 20 T HN 0.337 nan 8.240 nan 0.000 0.493 21 P HA -0.014 nan 4.420 nan 0.000 0.222 21 P C 1.317 178.560 177.300 -0.094 0.000 1.147 21 P CA 0.717 63.704 63.100 -0.189 0.000 0.790 21 P CB 0.161 31.564 31.700 -0.494 0.000 0.780 22 E N -0.784 119.363 120.200 -0.087 0.000 2.058 22 E HA -0.099 4.273 4.350 0.037 0.000 0.194 22 E C 0.133 176.753 176.600 0.033 0.000 0.997 22 E CA 1.043 57.433 56.400 -0.017 0.000 0.801 22 E CB -0.297 29.391 29.700 -0.021 0.000 0.746 22 E HN 0.195 nan 8.360 nan 0.000 0.450 23 T N 2.739 117.306 114.554 0.022 0.000 2.817 23 T HA 0.274 4.646 4.350 0.037 0.000 0.293 23 T C -2.416 172.296 174.700 0.020 0.000 0.964 23 T CA -1.454 60.673 62.100 0.045 0.000 1.085 23 T CB 1.542 70.437 68.868 0.045 0.000 0.921 23 T HN -0.024 nan 8.240 nan 0.000 0.502 24 P HA 0.365 nan 4.420 nan 0.000 0.282 24 P C 0.781 177.996 177.300 -0.143 0.000 1.259 24 P CA -0.864 62.145 63.100 -0.151 0.000 0.826 24 P CB 0.903 32.316 31.700 -0.479 0.000 1.064 25 K N 1.140 121.463 120.400 -0.129 0.000 2.173 25 K HA -0.286 4.057 4.320 0.037 0.000 0.207 25 K C 1.534 177.991 176.600 -0.238 0.000 1.046 25 K CA 1.950 58.147 56.287 -0.151 0.000 0.929 25 K CB -0.183 32.267 32.500 -0.083 0.000 0.720 25 K HN 0.405 nan 8.250 nan 0.000 0.453 26 Q N -0.964 118.623 119.800 -0.354 0.000 2.170 26 Q HA -0.125 4.237 4.340 0.037 0.000 0.203 26 Q C 1.307 177.016 176.000 -0.485 0.000 0.976 26 Q CA 1.415 56.928 55.803 -0.484 0.000 0.858 26 Q CB -0.079 28.198 28.738 -0.768 0.000 0.907 26 Q HN 0.293 nan 8.270 nan 0.000 0.433 27 F N -0.095 119.762 119.950 -0.155 0.000 2.765 27 F HA 0.174 4.721 4.527 0.034 0.000 0.302 27 F C 0.256 175.989 175.800 -0.113 0.000 1.111 27 F CA -0.580 57.343 58.000 -0.127 0.000 1.359 27 F CB 0.131 39.050 39.000 -0.134 0.000 1.097 27 F HN 0.004 nan 8.300 nan 0.000 0.577 28 L N 1.163 122.376 121.223 -0.017 0.000 2.453 28 L HA 0.036 4.399 4.340 0.037 0.000 0.272 28 L C 0.554 177.381 176.870 -0.070 0.000 1.182 28 L CA 0.081 54.870 54.840 -0.086 0.000 0.858 28 L CB 0.258 42.169 42.059 -0.247 0.000 1.120 28 L HN 0.038 nan 8.230 nan 0.000 0.474 29 K N 5.513 125.885 120.400 -0.048 0.000 2.403 29 K HA 0.233 4.576 4.320 0.037 0.000 0.235 29 K C 0.943 177.498 176.600 -0.075 0.000 1.142 29 K CA -0.145 56.141 56.287 -0.001 0.000 1.114 29 K CB 0.303 32.818 32.500 0.026 0.000 1.777 29 K HN 0.559 nan 8.250 nan 0.000 0.424 30 L N 0.706 121.803 121.223 -0.211 0.000 2.217 30 L HA 0.024 4.386 4.340 0.037 0.000 0.211 30 L C -0.024 176.390 176.870 -0.759 0.000 1.107 30 L CA 1.076 55.589 54.840 -0.545 0.000 0.783 30 L CB -0.005 41.557 42.059 -0.829 0.000 0.919 30 L HN 0.316 nan 8.230 nan 0.000 0.442 31 F N -1.389 118.621 119.950 0.100 0.000 2.581 31 F HA 0.503 5.053 4.527 0.038 0.000 0.311 31 F C 0.985 176.984 175.800 0.332 0.000 1.113 31 F CA -0.774 57.294 58.000 0.113 0.000 0.935 31 F CB 1.544 40.482 39.000 -0.103 0.000 1.232 31 F HN -0.081 nan 8.300 nan 0.000 0.445 32 G N 2.424 111.492 108.800 0.447 0.000 2.187 32 G HA2 -0.417 3.565 3.960 0.037 0.000 0.261 32 G HA3 -0.417 3.565 3.960 0.037 0.000 0.261 32 G C 0.510 175.582 174.900 0.286 0.000 1.000 32 G CA 0.554 45.917 45.100 0.440 0.000 0.718 32 G HN 0.978 nan 8.290 nan 0.000 0.519 33 N N -1.422 117.399 118.700 0.202 0.000 2.727 33 N HA -0.163 4.599 4.740 0.037 0.000 0.249 33 N C -0.015 175.512 175.510 0.029 0.000 1.048 33 N CA 2.038 55.145 53.050 0.096 0.000 0.714 33 N CB -0.578 37.944 38.487 0.059 0.000 0.959 33 N HN 0.920 nan 8.380 nan 0.000 0.544 34 K N -0.544 119.893 120.400 0.062 0.000 2.464 34 K HA 0.445 4.788 4.320 0.037 0.000 0.253 34 K C -0.288 176.303 176.600 -0.016 0.000 0.933 34 K CA -0.690 55.476 56.287 -0.202 0.000 0.801 34 K CB 1.438 33.373 32.500 -0.942 0.000 1.271 34 K HN 0.219 nan 8.250 nan 0.000 0.430 35 S N 1.835 117.500 115.700 -0.059 0.000 2.585 35 S HA 0.094 4.586 4.470 0.037 0.000 0.273 35 S C 1.307 175.984 174.600 0.128 0.000 1.339 35 S CA -0.494 57.733 58.200 0.046 0.000 1.028 35 S CB 0.566 63.806 63.200 0.067 0.000 0.906 35 S HN 0.503 nan 8.310 nan 0.000 0.528 36 L N 2.110 123.404 121.223 0.118 0.000 2.021 36 L HA -0.152 4.211 4.340 0.037 0.000 0.215 36 L C 2.736 179.652 176.870 0.076 0.000 1.074 36 L CA 2.189 57.107 54.840 0.129 0.000 0.760 36 L CB -0.957 41.078 42.059 -0.039 0.000 0.889 36 L HN 0.910 nan 8.230 nan 0.000 0.433 37 M N -1.408 118.164 119.600 -0.047 0.000 2.117 37 M HA -0.263 4.240 4.480 0.037 0.000 0.262 37 M C 2.455 178.769 176.300 0.022 0.000 1.065 37 M CA 1.506 56.765 55.300 -0.069 0.000 1.114 37 M CB -0.037 32.444 32.600 -0.198 0.000 1.361 37 M HN 0.086 nan 8.290 nan 0.000 0.408 38 R N -0.234 120.265 120.500 -0.002 0.000 2.083 38 R HA -0.178 4.184 4.340 0.037 0.000 0.237 38 R C 1.558 177.832 176.300 -0.043 0.000 1.137 38 R CA 2.313 58.390 56.100 -0.039 0.000 0.951 38 R CB -1.082 29.112 30.300 -0.177 0.000 0.851 38 R HN 0.573 nan 8.270 nan 0.000 0.434 39 W N -0.069 121.245 121.300 0.023 0.000 2.338 39 W HA -0.162 4.520 4.660 0.036 0.000 0.304 39 W C 2.277 178.770 176.519 -0.043 0.000 1.212 39 W CA 1.788 59.123 57.345 -0.016 0.000 1.264 39 W CB -0.612 28.821 29.460 -0.046 0.000 1.142 39 W HN 0.104 nan 8.180 nan 0.000 0.512 40 T N 0.150 114.820 114.554 0.193 0.000 2.746 40 T HA -0.246 4.127 4.350 0.037 0.000 0.267 40 T C 1.433 176.196 174.700 0.105 0.000 1.039 40 T CA 1.373 63.510 62.100 0.062 0.000 1.142 40 T CB -0.715 68.156 68.868 0.006 0.000 0.866 40 T HN 0.034 nan 8.240 nan 0.000 0.444 41 F N 2.104 122.047 119.950 -0.011 0.000 2.134 41 F HA -0.053 4.497 4.527 0.039 0.000 0.299 41 F C 2.227 178.041 175.800 0.023 0.000 1.097 41 F CA 1.207 59.207 58.000 0.001 0.000 1.264 41 F CB -0.337 38.655 39.000 -0.014 0.000 1.001 41 F HN 0.201 nan 8.300 nan 0.000 0.479 42 E N -0.356 119.845 120.200 0.001 0.000 2.106 42 E HA -0.213 4.159 4.350 0.037 0.000 0.192 42 E C 2.363 178.953 176.600 -0.016 0.000 0.984 42 E CA 0.728 57.080 56.400 -0.079 0.000 0.806 42 E CB -0.296 29.388 29.700 -0.027 0.000 0.750 42 E HN 0.340 nan 8.360 nan 0.000 0.458 43 R N 0.921 121.441 120.500 0.035 0.000 2.103 43 R HA -0.169 4.193 4.340 0.037 0.000 0.242 43 R C 2.195 178.624 176.300 0.215 0.000 1.142 43 R CA 1.336 57.461 56.100 0.042 0.000 0.960 43 R CB -0.201 29.982 30.300 -0.196 0.000 0.858 43 R HN 0.064 nan 8.270 nan 0.000 0.439 44 V N 1.181 121.169 119.914 0.124 0.000 2.379 44 V HA -0.181 3.962 4.120 0.037 0.000 0.245 44 V C 2.235 178.406 176.094 0.128 0.000 1.044 44 V CA 1.348 63.810 62.300 0.272 0.000 1.036 44 V CB -0.221 31.688 31.823 0.144 0.000 0.664 44 V HN 0.358 nan 8.190 nan 0.000 0.453 45 L N -0.002 121.126 121.223 -0.158 0.000 2.450 45 L HA -0.159 4.203 4.340 0.037 0.000 0.224 45 L C 2.414 179.204 176.870 -0.132 0.000 1.149 45 L CA 1.019 55.725 54.840 -0.223 0.000 0.816 45 L CB -0.585 41.238 42.059 -0.393 0.000 0.932 45 L HN 0.416 nan 8.230 nan 0.000 0.449 46 E N 1.105 121.282 120.200 -0.038 0.000 2.097 46 E HA -0.226 4.146 4.350 0.037 0.000 0.196 46 E C 1.284 177.709 176.600 -0.291 0.000 1.000 46 E CA 1.427 57.780 56.400 -0.078 0.000 0.804 46 E CB 0.231 29.990 29.700 0.098 0.000 0.740 46 E HN 0.383 nan 8.360 nan 0.000 0.454 47 E N -1.132 118.776 120.200 -0.485 0.000 2.758 47 E HA 0.229 4.601 4.350 0.037 0.000 0.215 47 E C -0.251 176.088 176.600 -0.435 0.000 0.985 47 E CA -0.021 55.960 56.400 -0.700 0.000 1.102 47 E CB 0.861 29.646 29.700 -1.524 0.000 1.042 47 E HN 0.261 nan 8.360 nan 0.000 0.480 48 M N 0.415 119.880 119.600 -0.225 0.000 2.531 48 M HA 0.277 4.780 4.480 0.037 0.000 0.286 48 M C -0.899 175.351 176.300 -0.084 0.000 1.232 48 M CA -0.779 54.453 55.300 -0.112 0.000 0.877 48 M CB 2.820 35.419 32.600 -0.002 0.000 1.726 48 M HN -0.204 nan 8.290 nan 0.000 0.463 49 D N 1.988 122.360 120.400 -0.047 0.000 2.302 49 D HA 0.214 4.876 4.640 0.037 0.000 0.248 49 D C -1.827 174.480 176.300 0.011 0.000 1.094 49 D CA -1.390 52.595 54.000 -0.025 0.000 0.897 49 D CB 1.905 42.698 40.800 -0.011 0.000 1.200 49 D HN 0.203 nan 8.370 nan 0.000 0.429 50 P HA -0.215 nan 4.420 nan 0.000 0.217 50 P C 1.140 178.509 177.300 0.116 0.000 1.151 50 P CA 1.994 65.167 63.100 0.122 0.000 0.849 50 P CB 0.027 31.817 31.700 0.151 0.000 0.787 51 K N -0.778 119.665 120.400 0.071 0.000 2.211 51 K HA -0.135 4.207 4.320 0.037 0.000 0.204 51 K C 0.907 177.544 176.600 0.062 0.000 1.047 51 K CA 1.665 57.988 56.287 0.060 0.000 0.935 51 K CB -0.706 31.818 32.500 0.039 0.000 0.728 51 K HN 0.063 nan 8.250 nan 0.000 0.452 52 D N 1.118 121.554 120.400 0.061 0.000 2.325 52 D HA 0.069 4.731 4.640 0.037 0.000 0.225 52 D C -0.433 175.919 176.300 0.086 0.000 1.096 52 D CA 0.149 54.186 54.000 0.062 0.000 0.844 52 D CB 0.515 41.344 40.800 0.048 0.000 0.925 52 D HN 0.005 nan 8.370 nan 0.000 0.513 53 V N 1.525 121.507 119.914 0.114 0.000 2.459 53 V HA 0.418 4.561 4.120 0.037 0.000 0.295 53 V C 0.157 176.330 176.094 0.131 0.000 1.029 53 V CA -0.711 61.679 62.300 0.150 0.000 0.874 53 V CB 2.480 34.452 31.823 0.249 0.000 0.985 53 V HN -0.093 nan 8.190 nan 0.000 0.438 54 I N 4.518 125.152 120.570 0.108 0.000 2.466 54 I HA 0.497 4.689 4.170 0.037 0.000 0.289 54 I C -0.757 175.404 176.117 0.072 0.000 1.026 54 I CA -0.780 60.569 61.300 0.081 0.000 1.078 54 I CB 2.257 40.302 38.000 0.075 0.000 1.249 54 I HN 0.292 nan 8.210 nan 0.000 0.429 55 V N 6.822 126.767 119.914 0.052 0.000 2.483 55 V HA 0.473 4.615 4.120 0.037 0.000 0.295 55 V C -0.165 175.967 176.094 0.063 0.000 1.035 55 V CA -0.703 61.622 62.300 0.042 0.000 0.896 55 V CB 2.029 33.853 31.823 0.001 0.000 0.986 55 V HN 0.395 nan 8.190 nan 0.000 0.447 56 V N 3.549 123.511 119.914 0.080 0.000 2.407 56 V HA 0.754 4.897 4.120 0.037 0.000 0.291 56 V C -0.084 176.088 176.094 0.130 0.000 1.018 56 V CA -0.112 62.253 62.300 0.108 0.000 0.842 56 V CB 1.559 33.462 31.823 0.133 0.000 0.996 56 V HN 1.025 nan 8.190 nan 0.000 0.426 57 T N 1.994 116.636 114.554 0.146 0.000 2.802 57 T HA 0.345 4.718 4.350 0.037 0.000 0.311 57 T C -1.072 173.752 174.700 0.206 0.000 1.405 57 T CA -0.489 61.742 62.100 0.218 0.000 1.016 57 T CB 1.503 70.517 68.868 0.243 0.000 1.352 57 T HN 0.805 nan 8.240 nan 0.000 0.498 58 H N 2.184 121.329 119.070 0.126 0.000 2.871 58 H HA 0.198 4.780 4.556 0.044 0.000 0.355 58 H C 1.276 176.547 175.328 -0.095 0.000 1.092 58 H CA 0.823 56.835 56.048 -0.060 0.000 1.420 58 H CB 1.231 30.782 29.762 -0.352 0.000 1.400 58 H HN 0.735 nan 8.280 nan 0.000 0.604 59 K N 2.442 122.761 120.400 -0.134 0.000 2.113 59 K HA -0.183 4.159 4.320 0.037 0.000 0.208 59 K C 0.895 177.509 176.600 0.023 0.000 1.047 59 K CA 1.906 58.149 56.287 -0.074 0.000 0.928 59 K CB 0.115 32.489 32.500 -0.209 0.000 0.716 59 K HN 0.569 nan 8.250 nan 0.000 0.446 60 D N -0.513 119.979 120.400 0.155 0.000 2.263 60 D HA -0.152 4.510 4.640 0.037 0.000 0.208 60 D C 0.802 177.111 176.300 0.014 0.000 0.971 60 D CA 1.034 55.006 54.000 -0.047 0.000 0.867 60 D CB 0.006 40.638 40.800 -0.281 0.000 0.929 60 D HN 0.367 nan 8.370 nan 0.000 0.492 61 Y N -0.783 119.622 120.300 0.175 0.000 2.458 61 Y HA 0.188 4.758 4.550 0.033 0.000 0.256 61 Y C 2.014 178.014 175.900 0.166 0.000 1.159 61 Y CA -0.533 57.689 58.100 0.203 0.000 1.261 61 Y CB -0.369 38.265 38.460 0.290 0.000 1.119 61 Y HN -0.185 nan 8.280 nan 0.000 0.524 62 V N -0.025 120.009 119.914 0.201 0.000 2.270 62 V HA -0.204 3.939 4.120 0.037 0.000 0.245 62 V C 2.226 178.359 176.094 0.065 0.000 1.043 62 V CA 1.876 64.243 62.300 0.112 0.000 1.014 62 V CB -0.164 31.675 31.823 0.027 0.000 0.645 62 V HN 0.257 nan 8.190 nan 0.000 0.447 63 E N 0.213 120.429 120.200 0.026 0.000 2.058 63 E HA -0.279 4.094 4.350 0.037 0.000 0.194 63 E C 2.310 178.891 176.600 -0.031 0.000 0.997 63 E CA 1.666 58.058 56.400 -0.013 0.000 0.801 63 E CB -0.372 29.310 29.700 -0.030 0.000 0.746 63 E HN 0.486 nan 8.360 nan 0.000 0.450 64 R N 0.625 121.098 120.500 -0.044 0.000 2.096 64 R HA -0.074 4.289 4.340 0.037 0.000 0.235 64 R C 2.214 178.443 176.300 -0.118 0.000 1.127 64 R CA 1.852 57.829 56.100 -0.206 0.000 0.968 64 R CB -0.388 29.656 30.300 -0.427 0.000 0.861 64 R HN 0.078 nan 8.270 nan 0.000 0.440 65 T N 0.493 115.131 114.554 0.139 0.000 2.821 65 T HA -0.066 4.306 4.350 0.037 0.000 0.267 65 T C 1.473 176.195 174.700 0.036 0.000 1.046 65 T CA 1.487 63.717 62.100 0.217 0.000 1.139 65 T CB -0.089 68.899 68.868 0.200 0.000 0.871 65 T HN 0.327 nan 8.240 nan 0.000 0.454 66 K N 1.115 121.514 120.400 -0.003 0.000 2.103 66 K HA -0.074 4.269 4.320 0.037 0.000 0.207 66 K C 2.372 178.940 176.600 -0.052 0.000 1.048 66 K CA 1.176 57.439 56.287 -0.040 0.000 0.930 66 K CB -0.072 32.409 32.500 -0.032 0.000 0.716 66 K HN 0.275 nan 8.250 nan 0.000 0.444 67 K N 0.613 120.980 120.400 -0.055 0.000 2.097 67 K HA -0.091 4.252 4.320 0.037 0.000 0.205 67 K C 2.009 178.574 176.600 -0.058 0.000 1.050 67 K CA 0.945 57.194 56.287 -0.064 0.000 0.938 67 K CB 0.136 32.582 32.500 -0.090 0.000 0.718 67 K HN 0.097 nan 8.250 nan 0.000 0.442 68 E N 0.411 120.585 120.200 -0.043 0.000 2.106 68 E HA -0.079 4.293 4.350 0.037 0.000 0.192 68 E C 0.445 177.004 176.600 -0.069 0.000 0.984 68 E CA 0.934 57.322 56.400 -0.020 0.000 0.806 68 E CB 0.247 30.006 29.700 0.097 0.000 0.750 68 E HN 0.265 nan 8.360 nan 0.000 0.458 69 L N 1.784 122.922 121.223 -0.141 0.000 2.637 69 L HA 0.219 4.581 4.340 0.037 0.000 0.241 69 L C -1.855 174.914 176.870 -0.169 0.000 1.398 69 L CA -1.159 53.503 54.840 -0.297 0.000 0.895 69 L CB 1.272 42.890 42.059 -0.736 0.000 1.183 69 L HN -0.142 nan 8.230 nan 0.000 0.497 70 P HA -0.119 nan 4.420 nan 0.000 0.225 70 P C 0.725 178.040 177.300 0.024 0.000 1.148 70 P CA 1.063 64.153 63.100 -0.017 0.000 0.779 70 P CB 0.484 32.181 31.700 -0.004 0.000 0.780 71 E N -0.650 119.606 120.200 0.093 0.000 2.427 71 E HA 0.012 4.384 4.350 0.037 0.000 0.196 71 E C 0.645 177.350 176.600 0.175 0.000 1.028 71 E CA 0.038 56.538 56.400 0.167 0.000 0.864 71 E CB -0.490 29.382 29.700 0.286 0.000 0.813 71 E HN 0.160 nan 8.360 nan 0.000 0.514 72 L N 2.709 123.976 121.223 0.073 0.000 2.313 72 L HA 0.246 4.609 4.340 0.037 0.000 0.282 72 L C -2.362 174.518 176.870 0.017 0.000 1.092 72 L CA -2.397 52.464 54.840 0.034 0.000 0.831 72 L CB 0.293 42.244 42.059 -0.179 0.000 1.159 72 L HN -0.143 nan 8.230 nan 0.000 0.442 73 P HA 0.092 nan 4.420 nan 0.000 0.269 73 P C -0.316 176.990 177.300 0.010 0.000 1.215 73 P CA -0.176 62.938 63.100 0.024 0.000 0.780 73 P CB 0.689 32.409 31.700 0.032 0.000 0.898 74 D N 1.407 121.809 120.400 0.003 0.000 2.149 74 D HA -0.161 4.501 4.640 0.037 0.000 0.198 74 D C 1.388 177.692 176.300 0.006 0.000 0.990 74 D CA 1.546 55.544 54.000 -0.002 0.000 0.839 74 D CB -0.357 40.439 40.800 -0.006 0.000 0.948 74 D HN 0.489 nan 8.370 nan 0.000 0.460 75 E N 0.276 120.483 120.200 0.013 0.000 2.401 75 E HA -0.079 4.293 4.350 0.037 0.000 0.199 75 E C 0.814 177.431 176.600 0.027 0.000 1.023 75 E CA 0.545 56.957 56.400 0.019 0.000 0.859 75 E CB -0.177 29.536 29.700 0.022 0.000 0.780 75 E HN 0.198 nan 8.360 nan 0.000 0.523 76 N N -0.116 118.601 118.700 0.028 0.000 2.235 76 N HA 0.163 4.925 4.740 0.037 0.000 0.209 76 N C -0.647 174.882 175.510 0.032 0.000 1.122 76 N CA 0.114 53.187 53.050 0.038 0.000 0.845 76 N CB 0.496 39.013 38.487 0.050 0.000 1.004 76 N HN 0.143 nan 8.380 nan 0.000 0.499 77 I N 1.516 122.100 120.570 0.023 0.000 2.354 77 I HA 0.281 4.473 4.170 0.037 0.000 0.286 77 I C -0.606 175.533 176.117 0.037 0.000 1.007 77 I CA -0.725 60.592 61.300 0.027 0.000 1.167 77 I CB 1.342 39.352 38.000 0.016 0.000 1.320 77 I HN -0.244 nan 8.210 nan 0.000 0.458 78 I N 5.773 126.375 120.570 0.053 0.000 2.291 78 I HA 0.329 4.521 4.170 0.037 0.000 0.290 78 I C 0.818 176.972 176.117 0.062 0.000 1.050 78 I CA -0.559 60.777 61.300 0.059 0.000 1.245 78 I CB 0.803 38.846 38.000 0.071 0.000 1.405 78 I HN 0.539 nan 8.210 nan 0.000 0.478 79 A N 6.840 129.696 122.820 0.061 0.000 2.404 79 A HA 0.316 4.658 4.320 0.037 0.000 0.273 79 A C 0.375 178.016 177.584 0.095 0.000 1.144 79 A CA -0.331 51.740 52.037 0.057 0.000 0.806 79 A CB 0.053 19.035 19.000 -0.029 0.000 1.080 79 A HN 0.713 nan 8.150 nan 0.000 0.509 80 E N 4.039 124.239 120.200 -0.000 0.000 2.197 80 E HA 0.235 4.608 4.350 0.037 0.000 0.281 80 E C -1.640 174.806 176.600 -0.256 0.000 0.995 80 E CA -1.904 54.410 56.400 -0.143 0.000 0.808 80 E CB 1.507 31.187 29.700 -0.033 0.000 1.093 80 E HN 0.490 nan 8.360 nan 0.000 0.394 81 P HA -0.098 nan 4.420 nan 0.000 0.221 81 P C 0.010 177.203 177.300 -0.177 0.000 1.150 81 P CA 1.293 64.247 63.100 -0.244 0.000 0.800 81 P CB 0.519 31.931 31.700 -0.480 0.000 0.787 82 M N -1.707 117.890 119.600 -0.005 0.000 2.622 82 M HA 0.365 4.868 4.480 0.037 0.000 0.276 82 M C -0.560 175.937 176.300 0.329 0.000 1.265 82 M CA -0.906 54.533 55.300 0.233 0.000 0.850 82 M CB 2.778 35.527 32.600 0.248 0.000 1.720 82 M HN -0.432 nan 8.290 nan 0.000 0.465 83 K N 1.864 122.464 120.400 0.335 0.000 2.276 83 K HA 0.294 4.636 4.320 0.037 0.000 0.285 83 K C -0.260 176.438 176.600 0.163 0.000 1.062 83 K CA -0.360 56.087 56.287 0.267 0.000 0.918 83 K CB 0.893 33.530 32.500 0.229 0.000 1.055 83 K HN 0.389 nan 8.250 nan 0.000 0.477 84 K N 2.621 123.094 120.400 0.120 0.000 2.564 84 K HA 0.094 4.436 4.320 0.037 0.000 0.205 84 K C 0.040 176.666 176.600 0.044 0.000 1.053 84 K CA -0.365 55.921 56.287 -0.002 0.000 1.072 84 K CB -0.244 32.105 32.500 -0.251 0.000 0.822 84 K HN 0.707 nan 8.250 nan 0.000 0.497 85 N N 0.682 119.448 118.700 0.110 0.000 5.393 85 N HA -0.231 4.532 4.740 0.037 0.000 0.330 85 N C 0.875 176.474 175.510 0.149 0.000 0.915 85 N CA 2.088 55.218 53.050 0.133 0.000 1.070 85 N CB -0.751 37.813 38.487 0.128 0.000 0.848 85 N HN 0.274 nan 8.380 nan 0.000 0.486 86 T N -2.784 111.872 114.554 0.169 0.000 3.044 86 T HA 0.426 4.799 4.350 0.037 0.000 0.255 86 T C 1.852 176.684 174.700 0.220 0.000 1.073 86 T CA 1.541 63.761 62.100 0.199 0.000 1.125 86 T CB -0.376 68.626 68.868 0.223 0.000 0.908 86 T HN 0.718 nan 8.240 nan 0.000 0.480 87 A N 3.097 126.031 122.820 0.189 0.000 1.883 87 A HA 0.087 4.430 4.320 0.037 0.000 0.217 87 A C 0.259 177.987 177.584 0.240 0.000 1.186 87 A CA 1.349 53.511 52.037 0.210 0.000 0.624 87 A CB -1.559 17.514 19.000 0.122 0.000 0.822 87 A HN 0.472 nan 8.150 nan 0.000 0.444 88 P HA -0.013 nan 4.420 nan 0.000 0.217 88 P C 1.805 179.300 177.300 0.325 0.000 1.154 88 P CA 1.730 64.924 63.100 0.156 0.000 0.841 88 P CB -0.132 31.515 31.700 -0.088 0.000 0.788 89 A N -0.671 122.326 122.820 0.295 0.000 1.892 89 A HA -0.275 4.067 4.320 0.037 0.000 0.218 89 A C 2.400 180.171 177.584 0.312 0.000 1.188 89 A CA 2.070 54.286 52.037 0.298 0.000 0.631 89 A CB -1.856 17.290 19.000 0.243 0.000 0.822 89 A HN 0.210 nan 8.150 nan 0.000 0.447 90 C N -2.305 117.200 119.300 0.343 0.000 2.425 90 C HA -0.073 4.410 4.460 0.037 0.000 0.277 90 C C 2.412 177.701 174.990 0.499 0.000 1.280 90 C CA 0.936 60.178 59.018 0.373 0.000 1.744 90 C CB -1.676 26.303 27.740 0.399 0.000 1.989 90 C HN 0.660 nan 8.230 nan 0.000 0.491 91 F N 2.354 122.566 119.950 0.437 0.000 2.075 91 F HA -0.118 4.432 4.527 0.037 0.000 0.297 91 F C 2.228 178.196 175.800 0.279 0.000 1.113 91 F CA 2.183 60.423 58.000 0.400 0.000 1.218 91 F CB -0.388 38.745 39.000 0.222 0.000 0.984 91 F HN 0.282 nan 8.300 nan 0.000 0.472 92 I N -1.737 119.112 120.570 0.464 0.000 2.394 92 I HA 0.006 4.198 4.170 0.037 0.000 0.251 92 I C 2.329 178.552 176.117 0.176 0.000 1.136 92 I CA 1.604 63.084 61.300 0.301 0.000 1.425 92 I CB -1.579 36.592 38.000 0.284 0.000 1.079 92 I HN 0.161 nan 8.210 nan 0.000 0.425 93 G N 1.161 110.075 108.800 0.189 0.000 2.402 93 G HA2 -0.168 3.814 3.960 0.037 0.000 0.216 93 G HA3 -0.168 3.814 3.960 0.037 0.000 0.216 93 G C 1.548 176.521 174.900 0.121 0.000 1.162 93 G CA 1.287 46.471 45.100 0.141 0.000 0.777 93 G HN 0.401 nan 8.290 nan 0.000 0.539 94 T N 0.628 115.273 114.554 0.153 0.000 2.788 94 T HA -0.047 4.325 4.350 0.037 0.000 0.268 94 T C 2.277 177.016 174.700 0.065 0.000 1.044 94 T CA 1.264 63.465 62.100 0.168 0.000 1.139 94 T CB -0.139 68.921 68.868 0.321 0.000 0.867 94 T HN 0.261 nan 8.240 nan 0.000 0.454 95 K N 0.632 121.008 120.400 -0.039 0.000 2.127 95 K HA -0.065 4.277 4.320 0.037 0.000 0.208 95 K C 2.012 178.615 176.600 0.004 0.000 1.047 95 K CA 1.136 57.378 56.287 -0.075 0.000 0.927 95 K CB -0.335 32.118 32.500 -0.078 0.000 0.716 95 K HN 0.340 nan 8.250 nan 0.000 0.450 96 L N 0.388 121.633 121.223 0.037 0.000 2.376 96 L HA -0.035 4.328 4.340 0.037 0.000 0.219 96 L C 1.221 178.120 176.870 0.048 0.000 1.133 96 L CA -0.214 54.653 54.840 0.045 0.000 0.816 96 L CB -0.373 41.718 42.059 0.055 0.000 0.933 96 L HN 0.128 nan 8.230 nan 0.000 0.449 97 A N -0.117 122.738 122.820 0.059 0.000 2.310 97 A HA 0.224 4.567 4.320 0.037 0.000 0.260 97 A C -0.456 177.160 177.584 0.053 0.000 1.112 97 A CA -0.421 51.653 52.037 0.062 0.000 0.804 97 A CB 0.154 19.204 19.000 0.084 0.000 1.081 97 A HN 0.129 nan 8.150 nan 0.000 0.499 98 D N -0.436 119.995 120.400 0.052 0.000 2.253 98 D HA 0.344 5.007 4.640 0.037 0.000 0.249 98 D C 0.316 176.648 176.300 0.055 0.000 1.049 98 D CA -0.440 53.587 54.000 0.046 0.000 0.929 98 D CB 0.641 41.464 40.800 0.038 0.000 1.176 98 D HN 0.437 nan 8.370 nan 0.000 0.437 99 D N 0.291 120.719 120.400 0.048 0.000 2.347 99 D HA -0.205 4.458 4.640 0.037 0.000 0.189 99 D C 0.785 177.125 176.300 0.066 0.000 1.020 99 D CA 1.492 55.524 54.000 0.053 0.000 0.875 99 D CB 0.060 40.886 40.800 0.042 0.000 0.928 99 D HN 0.396 nan 8.370 nan 0.000 0.454 100 D N -0.204 120.230 120.400 0.057 0.000 2.339 100 D HA 0.005 4.668 4.640 0.037 0.000 0.217 100 D C 0.257 176.596 176.300 0.065 0.000 1.050 100 D CA 0.007 54.043 54.000 0.059 0.000 0.856 100 D CB -0.041 40.783 40.800 0.041 0.000 0.922 100 D HN 0.362 nan 8.370 nan 0.000 0.518 101 E N 2.484 122.726 120.200 0.069 0.000 2.257 101 E HA 0.107 4.480 4.350 0.037 0.000 0.278 101 E C -2.340 174.314 176.600 0.091 0.000 1.049 101 E CA -1.932 54.508 56.400 0.066 0.000 0.876 101 E CB 1.083 30.818 29.700 0.059 0.000 1.035 101 E HN -0.078 nan 8.360 nan 0.000 0.419 102 P HA 0.005 nan 4.420 nan 0.000 0.271 102 P C -0.868 176.462 177.300 0.049 0.000 1.216 102 P CA -0.180 62.967 63.100 0.079 0.000 0.776 102 P CB 1.073 32.796 31.700 0.039 0.000 0.881 103 V N 4.498 124.416 119.914 0.008 0.000 2.487 103 V HA 0.226 4.368 4.120 0.037 0.000 0.298 103 V C 0.151 176.086 176.094 -0.265 0.000 1.028 103 V CA -0.760 61.488 62.300 -0.086 0.000 0.860 103 V CB 1.614 33.415 31.823 -0.036 0.000 0.991 103 V HN 0.398 nan 8.190 nan 0.000 0.427 104 L N 6.959 128.087 121.223 -0.158 0.000 2.255 104 L HA 0.565 4.927 4.340 0.037 0.000 0.289 104 L C -0.352 176.407 176.870 -0.185 0.000 1.046 104 L CA 0.247 54.985 54.840 -0.170 0.000 0.816 104 L CB 1.341 43.352 42.059 -0.079 0.000 1.197 104 L HN 0.456 nan 8.230 nan 0.000 0.427 105 V N 7.063 126.816 119.914 -0.269 0.000 2.383 105 V HA 0.416 4.558 4.120 0.037 0.000 0.275 105 V C 0.002 176.035 176.094 -0.102 0.000 1.036 105 V CA -0.411 61.784 62.300 -0.174 0.000 0.889 105 V CB 1.198 32.885 31.823 -0.228 0.000 0.985 105 V HN 0.566 nan 8.190 nan 0.000 0.459 106 L N 7.541 128.719 121.223 -0.074 0.000 2.381 106 L HA 0.525 4.887 4.340 0.037 0.000 0.274 106 L C -2.573 174.220 176.870 -0.129 0.000 0.988 106 L CA -1.798 52.976 54.840 -0.109 0.000 0.824 106 L CB 2.585 44.584 42.059 -0.100 0.000 1.263 106 L HN 0.400 nan 8.230 nan 0.000 0.410 107 P HA 0.110 nan 4.420 nan 0.000 0.272 107 P C -0.079 177.039 177.300 -0.303 0.000 1.240 107 P CA -0.207 62.712 63.100 -0.300 0.000 0.791 107 P CB 0.992 32.352 31.700 -0.566 0.000 0.978 108 A N 1.270 123.960 122.820 -0.217 0.000 2.308 108 A HA 0.025 4.368 4.320 0.037 0.000 0.217 108 A C 0.789 178.274 177.584 -0.165 0.000 1.216 108 A CA 0.484 52.420 52.037 -0.168 0.000 0.864 108 A CB -0.649 18.256 19.000 -0.157 0.000 0.902 108 A HN 0.569 nan 8.150 nan 0.000 0.499 109 D N -1.238 119.038 120.400 -0.206 0.000 2.463 109 D HA 0.086 4.749 4.640 0.037 0.000 0.224 109 D C 0.069 176.356 176.300 -0.021 0.000 1.174 109 D CA -0.219 53.715 54.000 -0.110 0.000 0.829 109 D CB -0.909 39.854 40.800 -0.061 0.000 0.993 109 D HN 0.583 nan 8.370 nan 0.000 0.497 110 H N 0.293 119.280 119.070 -0.138 0.000 2.483 110 H HA 0.463 5.041 4.556 0.038 0.000 0.338 110 H C -0.168 174.992 175.328 -0.279 0.000 1.152 110 H CA -0.982 54.925 56.048 -0.235 0.000 1.264 110 H CB 1.921 31.602 29.762 -0.135 0.000 1.510 110 H HN -0.153 nan 8.280 nan 0.000 0.530 111 R N 2.848 123.183 120.500 -0.274 0.000 2.409 111 R HA 0.378 4.741 4.340 0.037 0.000 0.313 111 R C -1.616 174.472 176.300 -0.353 0.000 0.953 111 R CA -0.523 55.361 56.100 -0.362 0.000 0.849 111 R CB 0.437 30.463 30.300 -0.456 0.000 1.171 111 R HN 0.605 nan 8.270 nan 0.000 0.458 112 I N 7.371 127.740 120.570 -0.334 0.000 2.563 112 I HA 0.278 4.471 4.170 0.037 0.000 0.276 112 I C -1.742 174.203 176.117 -0.287 0.000 1.074 112 I CA -2.002 59.134 61.300 -0.274 0.000 1.124 112 I CB 2.118 39.874 38.000 -0.406 0.000 1.225 112 I HN 0.504 nan 8.210 nan 0.000 0.482 113 P HA -0.095 nan 4.420 nan 0.000 0.219 113 P C 0.313 177.540 177.300 -0.122 0.000 1.150 113 P CA 1.093 64.056 63.100 -0.227 0.000 0.814 113 P CB 0.201 31.776 31.700 -0.208 0.000 0.787 114 D N -0.738 119.627 120.400 -0.059 0.000 2.479 114 D HA 0.072 4.735 4.640 0.037 0.000 0.218 114 D C 0.748 177.063 176.300 0.026 0.000 1.131 114 D CA 0.014 54.021 54.000 0.013 0.000 0.916 114 D CB 0.297 41.140 40.800 0.072 0.000 1.022 114 D HN -0.121 nan 8.370 nan 0.000 0.515 115 T N 2.453 117.028 114.554 0.034 0.000 2.737 115 T HA -0.153 4.220 4.350 0.037 0.000 0.269 115 T C 1.776 176.651 174.700 0.292 0.000 1.040 115 T CA 0.968 63.143 62.100 0.125 0.000 1.142 115 T CB 0.277 69.241 68.868 0.160 0.000 0.861 115 T HN 0.291 nan 8.240 nan 0.000 0.456 116 K N 1.122 121.653 120.400 0.218 0.000 2.062 116 K HA 0.065 4.408 4.320 0.037 0.000 0.205 116 K C 2.281 179.009 176.600 0.213 0.000 1.051 116 K CA 0.859 57.283 56.287 0.228 0.000 0.941 116 K CB -0.165 32.418 32.500 0.139 0.000 0.719 116 K HN 0.259 nan 8.250 nan 0.000 0.440 117 K N 0.182 120.693 120.400 0.184 0.000 2.217 117 K HA -0.076 4.266 4.320 0.037 0.000 0.202 117 K C 2.029 178.772 176.600 0.238 0.000 1.051 117 K CA 0.488 56.900 56.287 0.209 0.000 0.952 117 K CB -0.280 32.363 32.500 0.238 0.000 0.736 117 K HN 0.093 nan 8.250 nan 0.000 0.453 118 F N 0.197 120.090 119.950 -0.095 0.000 2.075 118 F HA -0.200 4.350 4.527 0.038 0.000 0.297 118 F C 1.810 177.419 175.800 -0.318 0.000 1.113 118 F CA 1.507 59.206 58.000 -0.502 0.000 1.218 118 F CB -0.555 37.975 39.000 -0.784 0.000 0.984 118 F HN -0.014 nan 8.300 nan 0.000 0.472 119 W N 1.215 122.370 121.300 -0.242 0.000 2.425 119 W HA -0.075 4.608 4.660 0.037 0.000 0.277 119 W C 2.597 179.027 176.519 -0.149 0.000 1.231 119 W CA 1.229 58.406 57.345 -0.281 0.000 1.248 119 W CB -0.371 29.037 29.460 -0.086 0.000 1.117 119 W HN 0.008 nan 8.180 nan 0.000 0.568 120 K N -0.108 120.383 120.400 0.152 0.000 2.097 120 K HA -0.168 4.175 4.320 0.037 0.000 0.206 120 K C 1.711 178.365 176.600 0.090 0.000 1.049 120 K CA 1.913 58.271 56.287 0.119 0.000 0.933 120 K CB -0.317 32.257 32.500 0.123 0.000 0.717 120 K HN -0.022 nan 8.250 nan 0.000 0.442 121 T N 0.488 115.094 114.554 0.087 0.000 2.812 121 T HA -0.061 4.311 4.350 0.037 0.000 0.264 121 T C 1.838 176.606 174.700 0.113 0.000 1.042 121 T CA 1.141 63.332 62.100 0.151 0.000 1.140 121 T CB -0.028 69.060 68.868 0.368 0.000 0.870 121 T HN 0.003 nan 8.240 nan 0.000 0.445 122 V N 1.594 121.442 119.914 -0.110 0.000 2.295 122 V HA -0.213 3.930 4.120 0.037 0.000 0.246 122 V C 2.459 178.571 176.094 0.030 0.000 1.049 122 V CA 1.676 63.917 62.300 -0.099 0.000 1.024 122 V CB -0.496 31.025 31.823 -0.504 0.000 0.648 122 V HN 0.458 nan 8.190 nan 0.000 0.447 123 K N 0.019 120.461 120.400 0.070 0.000 2.034 123 K HA -0.300 4.043 4.320 0.037 0.000 0.214 123 K C 2.286 178.895 176.600 0.015 0.000 1.051 123 K CA 2.190 58.512 56.287 0.059 0.000 0.931 123 K CB -0.295 32.246 32.500 0.069 0.000 0.715 123 K HN 0.365 nan 8.250 nan 0.000 0.446 124 K N 0.486 120.900 120.400 0.023 0.000 2.097 124 K HA -0.127 4.215 4.320 0.037 0.000 0.206 124 K C 2.074 178.644 176.600 -0.051 0.000 1.049 124 K CA 1.223 57.513 56.287 0.005 0.000 0.933 124 K CB -0.076 32.443 32.500 0.032 0.000 0.717 124 K HN 0.171 nan 8.250 nan 0.000 0.442 125 A N 1.144 123.915 122.820 -0.081 0.000 1.898 125 A HA -0.102 4.240 4.320 0.037 0.000 0.216 125 A C 2.078 179.442 177.584 -0.367 0.000 1.181 125 A CA 1.161 53.025 52.037 -0.289 0.000 0.620 125 A CB -0.550 18.290 19.000 -0.268 0.000 0.819 125 A HN 0.310 nan 8.150 nan 0.000 0.442 126 L N -0.436 120.683 121.223 -0.174 0.000 2.046 126 L HA -0.204 4.158 4.340 0.037 0.000 0.208 126 L C 2.141 178.920 176.870 -0.151 0.000 1.077 126 L CA 1.476 56.229 54.840 -0.145 0.000 0.747 126 L CB -0.584 41.447 42.059 -0.047 0.000 0.896 126 L HN 0.347 nan 8.230 nan 0.000 0.432 127 D N 0.072 120.403 120.400 -0.115 0.000 2.117 127 D HA -0.170 4.492 4.640 0.037 0.000 0.197 127 D C 2.187 178.412 176.300 -0.125 0.000 0.987 127 D CA 1.630 55.573 54.000 -0.095 0.000 0.829 127 D CB 0.055 40.823 40.800 -0.053 0.000 0.961 127 D HN 0.349 nan 8.370 nan 0.000 0.460 128 A N 0.736 123.474 122.820 -0.137 0.000 1.968 128 A HA -0.092 4.251 4.320 0.037 0.000 0.217 128 A C 2.149 179.710 177.584 -0.038 0.000 1.169 128 A CA 0.591 52.634 52.037 0.011 0.000 0.638 128 A CB -0.534 18.568 19.000 0.170 0.000 0.812 128 A HN 0.204 nan 8.150 nan 0.000 0.446 129 L N -0.082 120.904 121.223 -0.395 0.000 2.042 129 L HA -0.158 4.204 4.340 0.037 0.000 0.210 129 L C 2.148 178.994 176.870 -0.040 0.000 1.076 129 L CA 2.177 56.884 54.840 -0.222 0.000 0.749 129 L CB -0.492 41.382 42.059 -0.310 0.000 0.893 129 L HN 0.329 nan 8.230 nan 0.000 0.432 130 E N 0.114 120.255 120.200 -0.098 0.000 2.077 130 E HA -0.219 4.154 4.350 0.037 0.000 0.193 130 E C 2.189 178.708 176.600 -0.136 0.000 0.989 130 E CA 1.371 57.719 56.400 -0.086 0.000 0.800 130 E CB -0.135 29.511 29.700 -0.090 0.000 0.746 130 E HN 0.594 nan 8.360 nan 0.000 0.452 131 K N -0.623 119.605 120.400 -0.286 0.000 2.116 131 K HA -0.066 4.277 4.320 0.037 0.000 0.203 131 K C 1.532 177.827 176.600 -0.509 0.000 1.052 131 K CA 1.021 56.973 56.287 -0.559 0.000 0.952 131 K CB 0.053 31.934 32.500 -1.031 0.000 0.729 131 K HN 0.157 nan 8.250 nan 0.000 0.446 132 Y N 0.321 120.687 120.300 0.110 0.000 2.426 132 Y HA 0.165 4.737 4.550 0.037 0.000 0.249 132 Y C 0.094 176.086 175.900 0.154 0.000 1.103 132 Y CA -0.865 57.312 58.100 0.127 0.000 1.256 132 Y CB 0.288 38.843 38.460 0.158 0.000 1.208 132 Y HN -0.067 nan 8.280 nan 0.000 0.519 133 D N -0.015 120.565 120.400 0.300 0.000 4.111 133 D HA -0.098 4.564 4.640 0.037 0.000 0.290 133 D C 0.938 177.432 176.300 0.323 0.000 2.255 133 D CA 2.330 56.492 54.000 0.271 0.000 1.109 133 D CB -0.707 40.189 40.800 0.161 0.000 1.034 133 D HN 0.611 nan 8.370 nan 0.000 1.222 134 G N -1.696 107.245 108.800 0.235 0.000 2.660 134 G HA2 -0.107 3.875 3.960 0.037 0.000 0.215 134 G HA3 -0.107 3.875 3.960 0.037 0.000 0.215 134 G C -0.679 174.400 174.900 0.298 0.000 1.345 134 G CA -0.060 45.150 45.100 0.184 0.000 0.877 134 G HN 0.681 nan 8.290 nan 0.000 0.549 135 L N -0.462 120.895 121.223 0.223 0.000 2.307 135 L HA 0.705 5.067 4.340 0.037 0.000 0.284 135 L C -0.340 176.691 176.870 0.268 0.000 1.023 135 L CA -0.685 54.385 54.840 0.382 0.000 0.810 135 L CB 1.390 43.636 42.059 0.311 0.000 1.231 135 L HN 0.388 nan 8.230 nan 0.000 0.423 136 F N 0.831 120.944 119.950 0.271 0.000 2.425 136 F HA 0.592 5.141 4.527 0.037 0.000 0.331 136 F C 0.774 176.681 175.800 0.178 0.000 1.085 136 F CA -0.357 57.711 58.000 0.113 0.000 1.028 136 F CB 2.248 41.217 39.000 -0.051 0.000 1.177 136 F HN 0.453 nan 8.300 nan 0.000 0.487 137 T N -0.989 113.650 114.554 0.141 0.000 2.907 137 T HA 0.738 5.110 4.350 0.037 0.000 0.290 137 T C -1.184 173.418 174.700 -0.164 0.000 1.066 137 T CA -0.760 61.437 62.100 0.161 0.000 1.012 137 T CB 1.516 70.530 68.868 0.244 0.000 1.184 137 T HN 0.160 nan 8.240 nan 0.000 0.522 138 F N 0.270 120.195 119.950 -0.042 0.000 2.477 138 F HA 0.650 5.200 4.527 0.038 0.000 0.335 138 F C 0.777 176.441 175.800 -0.226 0.000 1.130 138 F CA -0.806 57.136 58.000 -0.098 0.000 0.948 138 F CB 1.945 40.903 39.000 -0.071 0.000 1.154 138 F HN 1.006 nan 8.300 nan 0.000 0.439 139 G N 4.300 113.039 108.800 -0.102 0.000 2.332 139 G HA2 0.604 4.586 3.960 0.037 0.000 0.310 139 G HA3 0.604 4.586 3.960 0.037 0.000 0.310 139 G C -0.714 174.023 174.900 -0.272 0.000 1.123 139 G CA -0.443 44.545 45.100 -0.188 0.000 0.873 139 G HN 0.373 nan 8.290 nan 0.000 0.460 140 I N 1.918 122.301 120.570 -0.312 0.000 2.498 140 I HA 0.227 4.420 4.170 0.037 0.000 0.301 140 I C 0.452 176.412 176.117 -0.260 0.000 0.984 140 I CA -1.159 59.972 61.300 -0.282 0.000 1.204 140 I CB 1.620 39.469 38.000 -0.251 0.000 1.362 140 I HN 0.066 nan 8.210 nan 0.000 0.471 141 V N 7.312 127.069 119.914 -0.261 0.000 2.470 141 V HA 0.158 4.301 4.120 0.037 0.000 0.276 141 V C -2.017 173.725 176.094 -0.587 0.000 1.040 141 V CA -1.129 60.974 62.300 -0.328 0.000 1.008 141 V CB 0.488 32.180 31.823 -0.218 0.000 0.990 141 V HN 0.616 nan 8.190 nan 0.000 0.477 142 P HA 0.229 nan 4.420 nan 0.000 0.281 142 P C 0.776 177.611 177.300 -0.774 0.000 1.252 142 P CA -0.239 61.883 63.100 -1.630 0.000 0.778 142 P CB 0.856 31.791 31.700 -1.276 0.000 0.895 143 T N 0.608 114.793 114.554 -0.615 0.000 3.044 143 T HA 0.097 4.469 4.350 0.037 0.000 0.255 143 T C 0.672 175.410 174.700 0.063 0.000 1.073 143 T CA 0.116 62.156 62.100 -0.099 0.000 1.125 143 T CB 0.009 68.926 68.868 0.081 0.000 0.908 143 T HN 0.558 nan 8.240 nan 0.000 0.480 144 R N 0.435 121.076 120.500 0.235 0.000 2.734 144 R HA 0.485 4.847 4.340 0.037 0.000 0.271 144 R C -3.240 173.324 176.300 0.439 0.000 1.021 144 R CA -1.969 54.307 56.100 0.294 0.000 0.893 144 R CB 0.339 30.814 30.300 0.292 0.000 1.244 144 R HN -0.183 nan 8.270 nan 0.000 0.464 145 P HA 0.078 nan 4.420 nan 0.000 0.220 145 P C -0.827 176.640 177.300 0.279 0.000 1.806 145 P CA -0.141 63.135 63.100 0.294 0.000 0.976 145 P CB 0.325 32.087 31.700 0.103 0.000 1.952 146 E N 1.421 121.848 120.200 0.379 0.000 2.415 146 E HA 0.007 4.380 4.350 0.037 0.000 0.263 146 E C 1.134 177.759 176.600 0.042 0.000 0.995 146 E CA 0.362 56.765 56.400 0.004 0.000 0.915 146 E CB 0.478 29.878 29.700 -0.500 0.000 0.951 146 E HN 0.243 nan 8.360 nan 0.000 0.449 147 T N 0.282 114.796 114.554 -0.068 0.000 3.057 147 T HA 0.140 4.513 4.350 0.037 0.000 0.254 147 T C 1.498 176.183 174.700 -0.024 0.000 1.094 147 T CA 0.250 62.355 62.100 0.008 0.000 1.088 147 T CB 0.250 69.109 68.868 -0.015 0.000 0.934 147 T HN 0.392 nan 8.240 nan 0.000 0.497 148 G N -0.247 108.422 108.800 -0.219 0.000 2.985 148 G HA2 0.268 4.250 3.960 0.037 0.000 0.209 148 G HA3 0.268 4.250 3.960 0.037 0.000 0.209 148 G C -0.232 174.647 174.900 -0.035 0.000 1.165 148 G CA -0.131 44.868 45.100 -0.168 0.000 0.776 148 G HN 0.409 nan 8.290 nan 0.000 0.541 149 Y N -0.175 120.070 120.300 -0.091 0.000 2.534 149 Y HA 0.645 5.217 4.550 0.037 0.000 0.329 149 Y C 0.880 176.720 175.900 -0.100 0.000 1.154 149 Y CA -1.942 56.037 58.100 -0.202 0.000 1.192 149 Y CB 0.685 38.773 38.460 -0.621 0.000 1.275 149 Y HN -0.002 nan 8.280 nan 0.000 0.491 150 G N 0.031 108.850 108.800 0.031 0.000 2.420 150 G HA2 0.400 4.382 3.960 0.037 0.000 0.284 150 G HA3 0.400 4.382 3.960 0.037 0.000 0.284 150 G C -1.893 172.819 174.900 -0.314 0.000 1.177 150 G CA -0.226 44.809 45.100 -0.107 0.000 0.841 150 G HN 0.419 nan 8.290 nan 0.000 0.527 151 Y N 0.528 120.691 120.300 -0.228 0.000 2.335 151 Y HA 0.443 5.015 4.550 0.037 0.000 0.338 151 Y C 0.430 176.141 175.900 -0.315 0.000 0.977 151 Y CA -0.602 57.430 58.100 -0.113 0.000 1.114 151 Y CB 1.955 40.391 38.460 -0.041 0.000 1.182 151 Y HN 0.292 nan 8.280 nan 0.000 0.463 152 I N 3.158 123.658 120.570 -0.117 0.000 2.312 152 I HA 0.193 4.385 4.170 0.037 0.000 0.290 152 I C 0.027 175.961 176.117 -0.305 0.000 1.008 152 I CA -0.502 60.691 61.300 -0.177 0.000 1.226 152 I CB 1.108 39.026 38.000 -0.136 0.000 1.371 152 I HN 0.576 nan 8.210 nan 0.000 0.468 153 E N 6.753 126.627 120.200 -0.543 0.000 2.259 153 E HA 0.302 4.674 4.350 0.037 0.000 0.281 153 E C -0.651 175.606 176.600 -0.571 0.000 1.037 153 E CA -0.611 55.140 56.400 -1.081 0.000 0.854 153 E CB 0.854 29.944 29.700 -1.017 0.000 1.051 153 E HN 0.457 nan 8.360 nan 0.000 0.409 154 I N 4.517 124.756 120.570 -0.553 0.000 2.452 154 I HA 0.181 4.373 4.170 0.037 0.000 0.287 154 I C 0.958 176.895 176.117 -0.300 0.000 1.079 154 I CA 0.016 61.076 61.300 -0.400 0.000 1.387 154 I CB 1.069 38.794 38.000 -0.459 0.000 1.404 154 I HN 0.600 nan 8.210 nan 0.000 0.522 155 G N 5.199 113.888 108.800 -0.185 0.000 3.134 155 G HA2 0.342 4.324 3.960 0.037 0.000 0.158 155 G HA3 0.342 4.324 3.960 0.037 0.000 0.158 155 G C -0.380 174.530 174.900 0.017 0.000 1.334 155 G CA -0.461 44.581 45.100 -0.096 0.000 1.001 155 G HN 0.557 nan 8.290 nan 0.000 0.600 156 E N 0.716 120.920 120.200 0.006 0.000 2.383 156 E HA 0.168 4.541 4.350 0.037 0.000 0.264 156 E C -0.431 176.160 176.600 -0.016 0.000 1.050 156 E CA 0.071 56.475 56.400 0.008 0.000 0.896 156 E CB 1.235 30.907 29.700 -0.048 0.000 0.982 156 E HN 0.293 nan 8.360 nan 0.000 0.424 157 E N 2.281 122.409 120.200 -0.120 0.000 2.324 157 E HA -0.023 4.350 4.350 0.037 0.000 0.271 157 E C 0.527 176.925 176.600 -0.337 0.000 1.028 157 E CA -0.360 55.781 56.400 -0.431 0.000 0.890 157 E CB 0.702 30.206 29.700 -0.327 0.000 1.004 157 E HN 0.324 nan 8.360 nan 0.000 0.431 158 L N 2.646 123.595 121.223 -0.457 0.000 2.084 158 L HA 0.036 4.398 4.340 0.037 0.000 0.202 158 L C 1.128 177.832 176.870 -0.276 0.000 1.074 158 L CA 1.636 56.164 54.840 -0.520 0.000 0.757 158 L CB -0.897 40.466 42.059 -1.159 0.000 0.918 158 L HN 0.665 nan 8.230 nan 0.000 0.444 159 E N -1.254 118.800 120.200 -0.244 0.000 2.456 159 E HA 0.141 4.513 4.350 0.037 0.000 0.278 159 E C -0.809 175.698 176.600 -0.154 0.000 1.034 159 E CA -0.799 55.543 56.400 -0.098 0.000 0.846 159 E CB 1.476 31.212 29.700 0.060 0.000 1.460 159 E HN -0.023 nan 8.360 nan 0.000 0.463 160 E N -0.221 119.932 120.200 -0.080 0.000 2.465 160 E HA 0.112 4.484 4.350 0.037 0.000 0.260 160 E C 0.644 177.217 176.600 -0.046 0.000 0.980 160 E CA 1.762 58.123 56.400 -0.065 0.000 0.927 160 E CB 0.156 29.844 29.700 -0.019 0.000 0.934 160 E HN 0.837 nan 8.360 nan 0.000 0.459 161 G N 2.742 111.533 108.800 -0.015 0.000 2.184 161 G HA2 -0.263 3.719 3.960 0.037 0.000 0.264 161 G HA3 -0.263 3.719 3.960 0.037 0.000 0.264 161 G C -0.025 174.908 174.900 0.055 0.000 0.975 161 G CA 0.296 45.425 45.100 0.049 0.000 0.642 161 G HN 0.495 nan 8.290 nan 0.000 0.536 162 V N 0.853 120.717 119.914 -0.084 0.000 2.531 162 V HA 0.736 4.878 4.120 0.037 0.000 0.301 162 V C -0.383 175.501 176.094 -0.350 0.000 1.034 162 V CA -0.841 61.410 62.300 -0.083 0.000 0.865 162 V CB 1.779 33.605 31.823 0.004 0.000 0.995 162 V HN 0.414 nan 8.190 nan 0.000 0.424 163 H N 1.778 120.745 119.070 -0.172 0.000 2.851 163 H HA 0.517 5.095 4.556 0.037 0.000 0.372 163 H C -0.391 174.792 175.328 -0.242 0.000 1.158 163 H CA -0.853 55.075 56.048 -0.199 0.000 1.159 163 H CB 1.732 31.395 29.762 -0.165 0.000 1.757 163 H HN 0.493 nan 8.280 nan 0.000 0.546 164 K N 0.987 121.320 120.400 -0.112 0.000 2.319 164 K HA 0.267 4.609 4.320 0.037 0.000 0.265 164 K C -0.539 176.006 176.600 -0.092 0.000 1.000 164 K CA -0.350 55.859 56.287 -0.131 0.000 0.943 164 K CB 0.880 33.312 32.500 -0.113 0.000 0.950 164 K HN 0.167 nan 8.250 nan 0.000 0.485 165 V N 2.725 122.582 119.914 -0.095 0.000 2.350 165 V HA 0.099 4.241 4.120 0.037 0.000 0.276 165 V C 0.873 176.926 176.094 -0.068 0.000 1.028 165 V CA -0.076 62.177 62.300 -0.078 0.000 0.860 165 V CB 0.978 32.792 31.823 -0.016 0.000 0.990 165 V HN 0.983 nan 8.190 nan 0.000 0.453 166 A N 4.139 126.894 122.820 -0.110 0.000 2.014 166 A HA 0.048 4.390 4.320 0.037 0.000 0.218 166 A C 0.858 178.412 177.584 -0.050 0.000 1.163 166 A CA 0.916 52.898 52.037 -0.091 0.000 0.652 166 A CB 0.044 18.962 19.000 -0.136 0.000 0.808 166 A HN 0.797 nan 8.150 nan 0.000 0.449 167 Q N -1.988 117.783 119.800 -0.048 0.000 2.518 167 Q HA 0.397 4.760 4.340 0.037 0.000 0.254 167 Q C -2.376 173.684 176.000 0.100 0.000 0.962 167 Q CA -0.589 55.239 55.803 0.043 0.000 0.982 167 Q CB 0.895 29.657 28.738 0.041 0.000 1.516 167 Q HN 0.223 nan 8.270 nan 0.000 0.426 168 F N 3.678 123.659 119.950 0.052 0.000 2.427 168 F HA 0.633 5.182 4.527 0.037 0.000 0.348 168 F C -0.975 174.916 175.800 0.152 0.000 1.125 168 F CA -0.523 57.535 58.000 0.097 0.000 0.989 168 F CB 1.188 40.243 39.000 0.091 0.000 1.165 168 F HN 0.526 nan 8.300 nan 0.000 0.442 169 R N 4.405 125.002 120.500 0.161 0.000 2.388 169 R HA 0.332 4.694 4.340 0.037 0.000 0.314 169 R C -1.300 175.149 176.300 0.249 0.000 0.959 169 R CA -0.530 55.753 56.100 0.304 0.000 0.851 169 R CB 0.787 31.306 30.300 0.366 0.000 1.168 169 R HN 0.615 nan 8.270 nan 0.000 0.472 170 E N 3.264 123.643 120.200 0.299 0.000 2.229 170 E HA 0.180 4.552 4.350 0.037 0.000 0.283 170 E C -0.803 175.897 176.600 0.168 0.000 1.030 170 E CA 0.008 56.488 56.400 0.132 0.000 0.836 170 E CB 0.539 30.089 29.700 -0.250 0.000 1.068 170 E HN 0.494 nan 8.360 nan 0.000 0.401 171 K N 3.362 123.891 120.400 0.216 0.000 3.619 171 K HA -0.127 4.215 4.320 0.037 0.000 0.275 171 K C -2.305 174.432 176.600 0.229 0.000 0.993 171 K CA 0.580 57.005 56.287 0.229 0.000 0.787 171 K CB -1.198 31.433 32.500 0.219 0.000 1.431 171 K HN 0.557 nan 8.250 nan 0.000 0.451 172 P HA 0.024 nan 4.420 nan 0.000 0.274 172 P C -0.301 176.995 177.300 -0.007 0.000 1.246 172 P CA -0.272 62.873 63.100 0.075 0.000 0.795 172 P CB 0.578 32.242 31.700 -0.059 0.000 1.006 173 D N 0.338 120.702 120.400 -0.060 0.000 2.369 173 D HA -0.062 4.601 4.640 0.037 0.000 0.241 173 D C 1.258 177.480 176.300 -0.130 0.000 1.271 173 D CA -0.470 53.486 54.000 -0.073 0.000 0.942 173 D CB -0.087 40.672 40.800 -0.069 0.000 1.129 173 D HN 0.101 nan 8.370 nan 0.000 0.476 174 L N -0.282 120.879 121.223 -0.103 0.000 2.017 174 L HA -0.143 4.219 4.340 0.037 0.000 0.208 174 L C 1.924 178.699 176.870 -0.159 0.000 1.073 174 L CA 1.850 56.626 54.840 -0.108 0.000 0.745 174 L CB -0.884 41.129 42.059 -0.076 0.000 0.894 174 L HN 0.384 nan 8.230 nan 0.000 0.432 175 E N -0.759 119.345 120.200 -0.160 0.000 2.150 175 E HA -0.138 4.235 4.350 0.037 0.000 0.193 175 E C 2.096 178.521 176.600 -0.291 0.000 0.985 175 E CA 1.587 57.879 56.400 -0.179 0.000 0.814 175 E CB -0.455 29.164 29.700 -0.135 0.000 0.752 175 E HN 0.544 nan 8.360 nan 0.000 0.466 176 T N 1.073 115.392 114.554 -0.392 0.000 2.821 176 T HA -0.064 4.308 4.350 0.037 0.000 0.267 176 T C 1.931 175.986 174.700 -1.075 0.000 1.046 176 T CA 1.274 62.938 62.100 -0.728 0.000 1.139 176 T CB -0.113 68.317 68.868 -0.730 0.000 0.871 176 T HN 0.248 nan 8.240 nan 0.000 0.454 177 A N 1.797 124.189 122.820 -0.715 0.000 1.930 177 A HA -0.075 4.268 4.320 0.037 0.000 0.217 177 A C 2.260 179.631 177.584 -0.355 0.000 1.175 177 A CA 1.370 53.034 52.037 -0.622 0.000 0.627 177 A CB -0.384 18.457 19.000 -0.266 0.000 0.815 177 A HN 0.428 nan 8.150 nan 0.000 0.443 178 K N -0.141 120.107 120.400 -0.254 0.000 2.057 178 K HA -0.144 4.198 4.320 0.037 0.000 0.207 178 K C 2.042 178.545 176.600 -0.162 0.000 1.049 178 K CA 1.742 57.942 56.287 -0.145 0.000 0.931 178 K CB -0.149 32.284 32.500 -0.112 0.000 0.714 178 K HN 0.422 nan 8.250 nan 0.000 0.440 179 K N -0.113 120.129 120.400 -0.264 0.000 2.062 179 K HA -0.062 4.280 4.320 0.037 0.000 0.205 179 K C 1.936 178.448 176.600 -0.147 0.000 1.051 179 K CA 1.081 57.248 56.287 -0.201 0.000 0.941 179 K CB -0.109 32.250 32.500 -0.236 0.000 0.719 179 K HN -0.025 nan 8.250 nan 0.000 0.440 180 F N 0.940 120.616 119.950 -0.457 0.000 2.120 180 F HA -0.214 4.335 4.527 0.037 0.000 0.300 180 F C 2.268 177.892 175.800 -0.292 0.000 1.095 180 F CA 0.764 58.306 58.000 -0.763 0.000 1.249 180 F CB -1.078 37.205 39.000 -1.195 0.000 0.995 180 F HN -0.219 nan 8.300 nan 0.000 0.480 181 V N -0.114 119.819 119.914 0.033 0.000 2.270 181 V HA -0.257 3.886 4.120 0.037 0.000 0.245 181 V C 2.222 178.341 176.094 0.043 0.000 1.043 181 V CA 1.877 64.214 62.300 0.062 0.000 1.014 181 V CB -0.704 31.152 31.823 0.055 0.000 0.645 181 V HN 0.267 nan 8.190 nan 0.000 0.447 182 E N 0.892 121.103 120.200 0.018 0.000 2.114 182 E HA -0.279 4.093 4.350 0.037 0.000 0.199 182 E C 2.329 178.955 176.600 0.042 0.000 1.008 182 E CA 1.951 58.361 56.400 0.017 0.000 0.810 182 E CB -0.318 29.382 29.700 -0.000 0.000 0.739 182 E HN 0.763 nan 8.360 nan 0.000 0.456 183 S N -0.660 115.089 115.700 0.081 0.000 2.419 183 S HA -0.111 4.382 4.470 0.037 0.000 0.235 183 S C 1.888 176.551 174.600 0.105 0.000 1.019 183 S CA 1.114 59.387 58.200 0.122 0.000 0.982 183 S CB -0.332 63.014 63.200 0.244 0.000 0.789 183 S HN 0.494 nan 8.310 nan 0.000 0.490 184 G N 1.526 110.386 108.800 0.100 0.000 2.212 184 G HA2 -0.312 3.670 3.960 0.037 0.000 0.266 184 G HA3 -0.312 3.670 3.960 0.037 0.000 0.266 184 G C 0.910 175.835 174.900 0.041 0.000 0.978 184 G CA 0.425 45.553 45.100 0.047 0.000 0.632 184 G HN 0.552 nan 8.290 nan 0.000 0.537 185 R N -0.916 119.658 120.500 0.122 0.000 2.317 185 R HA 0.386 4.748 4.340 0.037 0.000 0.208 185 R C -0.201 175.970 176.300 -0.215 0.000 0.914 185 R CA 0.226 56.297 56.100 -0.047 0.000 1.060 185 R CB 0.114 30.359 30.300 -0.092 0.000 1.015 185 R HN 0.344 nan 8.270 nan 0.000 0.498 186 F N -0.044 119.839 119.950 -0.112 0.000 2.577 186 F HA 0.475 5.024 4.527 0.037 0.000 0.318 186 F C -0.003 175.714 175.800 -0.139 0.000 1.065 186 F CA -0.909 57.014 58.000 -0.128 0.000 0.929 186 F CB 1.439 40.392 39.000 -0.080 0.000 1.237 186 F HN -0.307 nan 8.300 nan 0.000 0.468 187 L N 0.972 122.197 121.223 0.005 0.000 2.341 187 L HA 0.442 4.805 4.340 0.037 0.000 0.267 187 L C -1.078 175.749 176.870 -0.073 0.000 1.009 187 L CA -0.963 53.813 54.840 -0.105 0.000 0.819 187 L CB 1.521 43.485 42.059 -0.159 0.000 1.323 187 L HN 0.456 nan 8.230 nan 0.000 0.425 188 W N 1.435 122.566 121.300 -0.282 0.000 2.216 188 W HA 0.101 4.785 4.660 0.040 0.000 0.326 188 W C 0.503 176.734 176.519 -0.480 0.000 1.319 188 W CA -0.710 56.357 57.345 -0.462 0.000 1.213 188 W CB -0.041 29.152 29.460 -0.445 0.000 1.171 188 W HN 0.395 nan 8.180 nan 0.000 0.557 189 N N 1.258 119.818 118.700 -0.232 0.000 2.452 189 N HA -0.070 4.692 4.740 0.037 0.000 0.266 189 N C 1.269 176.512 175.510 -0.446 0.000 1.209 189 N CA 0.540 53.453 53.050 -0.229 0.000 0.929 189 N CB 0.897 39.350 38.487 -0.057 0.000 1.063 189 N HN 0.297 nan 8.380 nan 0.000 0.472 190 S N 2.605 117.982 115.700 -0.538 0.000 2.447 190 S HA 0.045 4.538 4.470 0.037 0.000 0.233 190 S C 1.506 175.949 174.600 -0.263 0.000 1.006 190 S CA 0.671 58.367 58.200 -0.840 0.000 0.957 190 S CB -0.479 62.294 63.200 -0.712 0.000 0.773 190 S HN 0.947 nan 8.310 nan 0.000 0.507 191 G N 0.622 109.278 108.800 -0.240 0.000 2.176 191 G HA2 -0.251 3.732 3.960 0.037 0.000 0.253 191 G HA3 -0.251 3.732 3.960 0.037 0.000 0.253 191 G C 0.004 174.590 174.900 -0.523 0.000 0.979 191 G CA 0.335 45.316 45.100 -0.199 0.000 0.641 191 G HN 0.525 nan 8.290 nan 0.000 0.530 192 M N -0.112 119.192 119.600 -0.493 0.000 2.367 192 M HA 0.741 5.243 4.480 0.037 0.000 0.339 192 M C -0.408 175.496 176.300 -0.660 0.000 1.177 192 M CA -0.343 54.677 55.300 -0.467 0.000 1.068 192 M CB 1.045 33.430 32.600 -0.358 0.000 1.602 192 M HN 0.066 nan 8.290 nan 0.000 0.457 193 F N 1.894 121.839 119.950 -0.009 0.000 2.599 193 F HA 0.716 5.265 4.527 0.036 0.000 0.311 193 F C -0.968 174.687 175.800 -0.241 0.000 1.076 193 F CA -1.008 56.959 58.000 -0.055 0.000 0.937 193 F CB 1.509 40.312 39.000 -0.329 0.000 1.282 193 F HN 0.296 nan 8.300 nan 0.000 0.460 194 L N 2.996 124.295 121.223 0.127 0.000 2.409 194 L HA 0.768 5.130 4.340 0.037 0.000 0.272 194 L C -1.880 175.064 176.870 0.123 0.000 0.980 194 L CA -0.528 54.292 54.840 -0.032 0.000 0.826 194 L CB 1.358 43.493 42.059 0.128 0.000 1.268 194 L HN 0.688 nan 8.230 nan 0.000 0.407 195 W N 2.548 123.931 121.300 0.139 0.000 3.146 195 W HA 0.606 5.287 4.660 0.036 0.000 0.319 195 W C -1.450 175.124 176.519 0.092 0.000 1.258 195 W CA -1.294 56.132 57.345 0.136 0.000 1.189 195 W CB 0.562 30.103 29.460 0.134 0.000 1.412 195 W HN 0.432 nan 8.180 nan 0.000 0.567 196 K N 1.468 122.119 120.400 0.418 0.000 2.350 196 K HA 0.437 4.780 4.320 0.037 0.000 0.279 196 K C 1.174 177.969 176.600 0.326 0.000 1.027 196 K CA 0.461 56.919 56.287 0.284 0.000 0.969 196 K CB 1.469 34.080 32.500 0.185 0.000 0.954 196 K HN 0.644 nan 8.250 nan 0.000 0.474 197 A N 3.401 126.379 122.820 0.265 0.000 1.873 197 A HA -0.240 4.102 4.320 0.037 0.000 0.218 197 A C 2.071 179.745 177.584 0.149 0.000 1.193 197 A CA 1.817 53.999 52.037 0.242 0.000 0.629 197 A CB -0.384 18.709 19.000 0.155 0.000 0.826 197 A HN 0.754 nan 8.150 nan 0.000 0.447 198 R N 0.265 120.827 120.500 0.102 0.000 2.105 198 R HA -0.158 4.204 4.340 0.037 0.000 0.239 198 R C 2.002 178.324 176.300 0.037 0.000 1.135 198 R CA 2.167 58.301 56.100 0.057 0.000 0.967 198 R CB -0.642 29.689 30.300 0.051 0.000 0.861 198 R HN 0.711 nan 8.270 nan 0.000 0.442 199 E N -1.085 119.154 120.200 0.066 0.000 2.072 199 E HA -0.187 4.185 4.350 0.037 0.000 0.191 199 E C 1.675 178.253 176.600 -0.037 0.000 0.985 199 E CA 1.323 57.745 56.400 0.037 0.000 0.801 199 E CB -0.420 29.340 29.700 0.099 0.000 0.750 199 E HN 0.358 nan 8.360 nan 0.000 0.452 200 F N 1.060 120.849 119.950 -0.269 0.000 2.126 200 F HA -0.148 4.401 4.527 0.036 0.000 0.299 200 F C 1.814 177.422 175.800 -0.321 0.000 1.096 200 F CA 1.541 59.204 58.000 -0.563 0.000 1.255 200 F CB -0.214 38.071 39.000 -1.192 0.000 0.997 200 F HN 0.069 nan 8.300 nan 0.000 0.479 201 I N 0.030 120.443 120.570 -0.262 0.000 2.179 201 I HA -0.249 3.944 4.170 0.037 0.000 0.242 201 I C 2.280 178.318 176.117 -0.132 0.000 1.088 201 I CA 1.230 62.413 61.300 -0.195 0.000 1.357 201 I CB -0.550 37.401 38.000 -0.081 0.000 1.051 201 I HN 0.059 nan 8.210 nan 0.000 0.409 202 E N 0.507 120.617 120.200 -0.151 0.000 2.153 202 E HA -0.255 4.117 4.350 0.037 0.000 0.194 202 E C 1.949 178.400 176.600 -0.249 0.000 0.988 202 E CA 1.122 57.402 56.400 -0.200 0.000 0.811 202 E CB -0.209 29.415 29.700 -0.128 0.000 0.746 202 E HN 0.415 nan 8.360 nan 0.000 0.466 203 E N 0.410 120.441 120.200 -0.282 0.000 2.072 203 E HA -0.085 4.287 4.350 0.037 0.000 0.191 203 E C 2.072 178.463 176.600 -0.348 0.000 0.985 203 E CA 0.601 56.824 56.400 -0.296 0.000 0.801 203 E CB -0.060 29.465 29.700 -0.293 0.000 0.750 203 E HN 0.012 nan 8.360 nan 0.000 0.452 204 V N 1.074 120.704 119.914 -0.473 0.000 2.490 204 V HA -0.240 3.902 4.120 0.037 0.000 0.250 204 V C 2.388 178.346 176.094 -0.228 0.000 1.061 204 V CA 1.976 64.072 62.300 -0.341 0.000 1.064 204 V CB -0.541 31.117 31.823 -0.275 0.000 0.670 204 V HN 0.289 nan 8.190 nan 0.000 0.461 205 K N 0.003 120.223 120.400 -0.301 0.000 2.063 205 K HA -0.175 4.167 4.320 0.037 0.000 0.208 205 K C 1.932 178.345 176.600 -0.311 0.000 1.048 205 K CA 1.876 57.862 56.287 -0.502 0.000 0.928 205 K CB -0.112 31.843 32.500 -0.908 0.000 0.713 205 K HN 0.346 nan 8.250 nan 0.000 0.442 206 V N -0.077 119.689 119.914 -0.246 0.000 2.500 206 V HA -0.172 3.970 4.120 0.037 0.000 0.243 206 V C 2.327 178.341 176.094 -0.134 0.000 1.039 206 V CA 1.129 63.326 62.300 -0.172 0.000 1.053 206 V CB 0.083 31.817 31.823 -0.148 0.000 0.695 206 V HN 0.498 nan 8.190 nan 0.000 0.463 207 C N -0.356 118.857 119.300 -0.145 0.000 2.457 207 C HA 0.037 4.520 4.460 0.037 0.000 0.278 207 C C 1.342 176.273 174.990 -0.098 0.000 1.309 207 C CA 0.664 59.613 59.018 -0.115 0.000 1.735 207 C CB -0.394 27.267 27.740 -0.132 0.000 1.992 207 C HN 0.609 nan 8.230 nan 0.000 0.493 208 E N -1.029 119.101 120.200 -0.116 0.000 2.874 208 E HA 0.243 4.616 4.350 0.037 0.000 0.320 208 E C -2.198 174.342 176.600 -0.100 0.000 1.141 208 E CA -1.063 55.281 56.400 -0.095 0.000 0.774 208 E CB 0.554 30.203 29.700 -0.084 0.000 1.542 208 E HN 0.025 nan 8.360 nan 0.000 0.380 209 P HA -0.150 nan 4.420 nan 0.000 0.218 209 P C 1.035 178.305 177.300 -0.050 0.000 1.148 209 P CA 1.252 64.321 63.100 -0.052 0.000 0.822 209 P CB 0.287 31.959 31.700 -0.046 0.000 0.784 210 S N -0.047 115.610 115.700 -0.073 0.000 2.389 210 S HA -0.237 4.255 4.470 0.037 0.000 0.231 210 S C 1.888 176.399 174.600 -0.148 0.000 1.052 210 S CA 1.539 59.684 58.200 -0.092 0.000 1.053 210 S CB -1.552 61.593 63.200 -0.091 0.000 0.886 210 S HN 0.180 nan 8.310 nan 0.000 0.456 211 I N -0.377 120.074 120.570 -0.198 0.000 2.286 211 I HA -0.125 4.068 4.170 0.037 0.000 0.245 211 I C 2.445 178.226 176.117 -0.560 0.000 1.104 211 I CA 1.504 62.593 61.300 -0.352 0.000 1.397 211 I CB -0.380 37.416 38.000 -0.340 0.000 1.072 211 I HN 0.247 nan 8.210 nan 0.000 0.417 212 Y N 1.956 121.928 120.300 -0.547 0.000 2.184 212 Y HA -0.215 4.357 4.550 0.037 0.000 0.290 212 Y C 2.460 178.219 175.900 -0.235 0.000 1.129 212 Y CA 1.639 59.457 58.100 -0.469 0.000 1.144 212 Y CB -0.152 38.192 38.460 -0.193 0.000 0.995 212 Y HN 0.096 nan 8.280 nan 0.000 0.513 213 E N -0.115 120.068 120.200 -0.029 0.000 2.130 213 E HA -0.241 4.131 4.350 0.037 0.000 0.196 213 E C 1.613 178.131 176.600 -0.136 0.000 0.998 213 E CA 1.429 57.801 56.400 -0.046 0.000 0.806 213 E CB -0.123 29.578 29.700 0.001 0.000 0.738 213 E HN 0.538 nan 8.360 nan 0.000 0.459 214 N N -0.434 118.168 118.700 -0.164 0.000 2.388 214 N HA 0.049 4.811 4.740 0.037 0.000 0.176 214 N C 1.401 176.832 175.510 -0.132 0.000 1.062 214 N CA 0.551 53.524 53.050 -0.128 0.000 0.895 214 N CB 0.535 38.956 38.487 -0.109 0.000 1.018 214 N HN 0.148 nan 8.380 nan 0.000 0.456 215 L N 1.101 122.190 121.223 -0.224 0.000 2.731 215 L HA 0.160 4.523 4.340 0.037 0.000 0.240 215 L C 2.102 178.973 176.870 0.002 0.000 1.120 215 L CA -0.017 54.761 54.840 -0.103 0.000 0.913 215 L CB 0.146 42.136 42.059 -0.115 0.000 1.213 215 L HN 0.046 nan 8.230 nan 0.000 0.515 216 K N -0.158 120.121 120.400 -0.202 0.000 2.089 216 K HA -0.205 4.137 4.320 0.037 0.000 0.210 216 K C 0.338 176.895 176.600 -0.071 0.000 1.048 216 K CA 1.867 58.020 56.287 -0.224 0.000 0.926 216 K CB -0.213 31.852 32.500 -0.724 0.000 0.714 216 K HN 0.196 nan 8.250 nan 0.000 0.448 217 D N 0.964 121.322 120.400 -0.070 0.000 2.424 217 D HA 0.139 4.801 4.640 0.037 0.000 0.220 217 D C -0.523 175.774 176.300 -0.006 0.000 1.150 217 D CA -0.097 53.885 54.000 -0.030 0.000 0.831 217 D CB 0.771 41.548 40.800 -0.038 0.000 0.981 217 D HN -0.035 nan 8.370 nan 0.000 0.500 218 V N 1.431 121.354 119.914 0.014 0.000 2.439 218 V HA 0.067 4.210 4.120 0.037 0.000 0.282 218 V C 0.175 176.287 176.094 0.031 0.000 1.039 218 V CA -0.776 61.534 62.300 0.017 0.000 0.913 218 V CB 1.987 33.823 31.823 0.022 0.000 0.983 218 V HN -0.035 nan 8.190 nan 0.000 0.460 219 D N 6.777 127.187 120.400 0.017 0.000 2.339 219 D HA 0.210 4.873 4.640 0.037 0.000 0.256 219 D C -1.660 174.654 176.300 0.023 0.000 1.214 219 D CA -1.898 52.116 54.000 0.023 0.000 0.877 219 D CB 1.921 42.731 40.800 0.017 0.000 1.111 219 D HN 0.218 nan 8.370 nan 0.000 0.478 220 P HA 0.004 nan 4.420 nan 0.000 0.223 220 P C 0.819 178.137 177.300 0.030 0.000 1.151 220 P CA 0.760 63.882 63.100 0.036 0.000 0.787 220 P CB 0.295 32.035 31.700 0.067 0.000 0.788 221 R N -1.460 119.063 120.500 0.039 0.000 2.310 221 R HA 0.088 4.451 4.340 0.037 0.000 0.202 221 R C 0.722 177.058 176.300 0.061 0.000 0.933 221 R CA -0.013 56.117 56.100 0.050 0.000 1.054 221 R CB -0.321 30.004 30.300 0.040 0.000 0.985 221 R HN 0.078 nan 8.270 nan 0.000 0.489 222 N N 1.024 119.749 118.700 0.042 0.000 2.602 222 N HA -0.050 4.712 4.740 0.037 0.000 0.238 222 N C 0.364 175.897 175.510 0.040 0.000 1.084 222 N CA -0.071 53.005 53.050 0.043 0.000 0.952 222 N CB 0.287 38.782 38.487 0.014 0.000 1.244 222 N HN -0.001 nan 8.380 nan 0.000 0.512 223 F N 3.392 123.307 119.950 -0.057 0.000 2.091 223 F HA -0.169 4.378 4.527 0.033 0.000 0.299 223 F C 1.898 177.651 175.800 -0.079 0.000 1.103 223 F CA 1.617 59.567 58.000 -0.083 0.000 1.228 223 F CB 0.309 39.264 39.000 -0.076 0.000 0.984 223 F HN 0.443 nan 8.300 nan 0.000 0.477 224 E N 0.055 120.234 120.200 -0.036 0.000 2.110 224 E HA -0.238 4.134 4.350 0.037 0.000 0.193 224 E C 2.098 178.606 176.600 -0.152 0.000 0.988 224 E CA 1.411 57.747 56.400 -0.107 0.000 0.804 224 E CB -0.396 29.303 29.700 -0.001 0.000 0.745 224 E HN 0.481 nan 8.360 nan 0.000 0.458 225 E N 0.251 120.384 120.200 -0.113 0.000 2.216 225 E HA -0.069 4.303 4.350 0.037 0.000 0.192 225 E C 1.838 178.357 176.600 -0.136 0.000 0.988 225 E CA 0.133 56.478 56.400 -0.093 0.000 0.834 225 E CB -0.066 29.604 29.700 -0.049 0.000 0.772 225 E HN 0.082 nan 8.360 nan 0.000 0.479 226 L N 0.707 121.796 121.223 -0.224 0.000 2.095 226 L HA 0.006 4.369 4.340 0.037 0.000 0.204 226 L C 2.073 178.702 176.870 -0.401 0.000 1.080 226 L CA 1.726 56.381 54.840 -0.309 0.000 0.759 226 L CB -0.411 41.411 42.059 -0.396 0.000 0.914 226 L HN -0.027 nan 8.230 nan 0.000 0.439 227 K N -0.305 119.768 120.400 -0.545 0.000 2.044 227 K HA -0.262 4.080 4.320 0.037 0.000 0.210 227 K C 2.120 178.609 176.600 -0.185 0.000 1.049 227 K CA 2.061 58.078 56.287 -0.451 0.000 0.927 227 K CB -0.055 32.153 32.500 -0.487 0.000 0.713 227 K HN 0.291 nan 8.250 nan 0.000 0.443 228 K N -0.369 119.948 120.400 -0.139 0.000 2.097 228 K HA -0.095 4.247 4.320 0.037 0.000 0.205 228 K C 2.113 178.697 176.600 -0.027 0.000 1.050 228 K CA 1.170 57.418 56.287 -0.065 0.000 0.938 228 K CB -0.096 32.370 32.500 -0.056 0.000 0.718 228 K HN 0.211 nan 8.250 nan 0.000 0.442 229 A N 0.462 123.271 122.820 -0.018 0.000 1.898 229 A HA -0.151 4.191 4.320 0.037 0.000 0.216 229 A C 1.778 179.435 177.584 0.121 0.000 1.181 229 A CA 1.167 53.226 52.037 0.036 0.000 0.620 229 A CB -0.623 18.404 19.000 0.045 0.000 0.819 229 A HN 0.237 nan 8.150 nan 0.000 0.442 230 Y N 0.678 120.918 120.300 -0.100 0.000 2.352 230 Y HA -0.097 4.474 4.550 0.034 0.000 0.292 230 Y C 2.269 178.133 175.900 -0.061 0.000 1.136 230 Y CA 0.996 59.048 58.100 -0.080 0.000 1.227 230 Y CB -0.479 37.926 38.460 -0.092 0.000 0.991 230 Y HN 0.504 nan 8.280 nan 0.000 0.545 231 E N -0.219 120.024 120.200 0.071 0.000 2.160 231 E HA -0.217 4.155 4.350 0.037 0.000 0.195 231 E C 1.811 178.405 176.600 -0.011 0.000 0.991 231 E CA 1.220 57.632 56.400 0.020 0.000 0.810 231 E CB -0.085 29.620 29.700 0.007 0.000 0.742 231 E HN 0.430 nan 8.360 nan 0.000 0.466 232 K N 0.226 120.614 120.400 -0.020 0.000 2.361 232 K HA 0.084 4.427 4.320 0.037 0.000 0.196 232 K C 0.190 176.746 176.600 -0.074 0.000 1.039 232 K CA 0.022 56.284 56.287 -0.041 0.000 1.001 232 K CB 0.744 33.222 32.500 -0.038 0.000 0.795 232 K HN -0.091 nan 8.250 nan 0.000 0.495 233 V N 3.539 123.386 119.914 -0.111 0.000 2.607 233 V HA 0.145 4.287 4.120 0.037 0.000 0.289 233 V C -2.198 173.789 176.094 -0.179 0.000 1.053 233 V CA -2.001 60.188 62.300 -0.186 0.000 0.996 233 V CB 1.219 32.845 31.823 -0.328 0.000 0.995 233 V HN 0.070 nan 8.190 nan 0.000 0.476 234 P HA 0.193 nan 4.420 nan 0.000 0.276 234 P C -0.781 176.454 177.300 -0.109 0.000 1.252 234 P CA -0.414 62.624 63.100 -0.104 0.000 0.802 234 P CB 0.637 32.292 31.700 -0.075 0.000 1.035 235 S N 1.204 116.871 115.700 -0.056 0.000 2.423 235 S HA 0.635 5.127 4.470 0.037 0.000 0.317 235 S C -0.584 174.027 174.600 0.018 0.000 1.065 235 S CA -0.575 57.612 58.200 -0.022 0.000 1.111 235 S CB -1.202 62.002 63.200 0.007 0.000 0.968 235 S HN 0.423 nan 8.310 nan 0.000 0.474 236 I N 4.215 124.809 120.570 0.040 0.000 2.710 236 I HA 0.349 4.541 4.170 0.037 0.000 0.290 236 I C -0.143 176.055 176.117 0.136 0.000 1.318 236 I CA -0.336 61.019 61.300 0.092 0.000 1.045 236 I CB 2.112 40.148 38.000 0.059 0.000 1.307 236 I HN 0.680 nan 8.210 nan 0.000 0.424 237 S N 5.209 121.034 115.700 0.208 0.000 2.572 237 S HA 0.067 4.560 4.470 0.037 0.000 0.279 237 S C 1.103 175.804 174.600 0.169 0.000 1.341 237 S CA -0.142 58.180 58.200 0.203 0.000 1.043 237 S CB 1.740 65.073 63.200 0.222 0.000 0.887 237 S HN 0.655 nan 8.310 nan 0.000 0.516 238 V N 2.248 122.252 119.914 0.151 0.000 2.453 238 V HA -0.226 3.916 4.120 0.037 0.000 0.252 238 V C 1.641 177.729 176.094 -0.011 0.000 1.068 238 V CA 2.724 65.074 62.300 0.083 0.000 1.070 238 V CB -1.169 30.685 31.823 0.053 0.000 0.664 238 V HN 0.997 nan 8.190 nan 0.000 0.461 239 D N -1.511 118.909 120.400 0.033 0.000 2.117 239 D HA -0.166 4.496 4.640 0.037 0.000 0.198 239 D C 1.902 178.182 176.300 -0.033 0.000 0.982 239 D CA 1.513 55.485 54.000 -0.046 0.000 0.828 239 D CB -0.226 40.656 40.800 0.136 0.000 0.967 239 D HN 0.567 nan 8.370 nan 0.000 0.464 240 Y N 0.759 121.120 120.300 0.103 0.000 2.314 240 Y HA 0.223 4.795 4.550 0.036 0.000 0.294 240 Y C 2.398 178.315 175.900 0.028 0.000 1.119 240 Y CA 0.393 58.547 58.100 0.089 0.000 1.179 240 Y CB -0.674 37.846 38.460 0.100 0.000 1.025 240 Y HN -0.057 nan 8.280 nan 0.000 0.541 241 A N -0.986 121.934 122.820 0.167 0.000 1.898 241 A HA -0.055 4.288 4.320 0.037 0.000 0.216 241 A C 2.155 179.736 177.584 -0.004 0.000 1.181 241 A CA 2.416 54.491 52.037 0.064 0.000 0.620 241 A CB -0.767 18.257 19.000 0.040 0.000 0.819 241 A HN 0.226 nan 8.150 nan 0.000 0.442 242 V N -1.678 118.210 119.914 -0.044 0.000 3.137 242 V HA 0.007 4.149 4.120 0.037 0.000 0.236 242 V C 2.248 178.250 176.094 -0.153 0.000 1.260 242 V CA 0.832 63.066 62.300 -0.110 0.000 1.244 242 V CB -0.150 31.593 31.823 -0.134 0.000 1.016 242 V HN 0.353 nan 8.190 nan 0.000 0.477 243 M N 0.164 119.606 119.600 -0.263 0.000 2.175 243 M HA -0.047 4.456 4.480 0.037 0.000 0.264 243 M C 1.953 178.034 176.300 -0.366 0.000 1.063 243 M CA 1.414 56.415 55.300 -0.499 0.000 1.119 243 M CB -1.104 30.827 32.600 -1.115 0.000 1.377 243 M HN 0.380 nan 8.290 nan 0.000 0.415 244 E N 0.166 120.280 120.200 -0.144 0.000 2.268 244 E HA -0.155 4.217 4.350 0.037 0.000 0.195 244 E C 1.758 178.406 176.600 0.079 0.000 0.995 244 E CA 0.866 57.334 56.400 0.113 0.000 0.836 244 E CB 0.102 29.949 29.700 0.244 0.000 0.763 244 E HN 0.548 nan 8.360 nan 0.000 0.491 245 K N 0.160 120.568 120.400 0.013 0.000 2.313 245 K HA 0.083 4.426 4.320 0.037 0.000 0.197 245 K C 1.072 177.664 176.600 -0.014 0.000 1.061 245 K CA -0.093 56.199 56.287 0.009 0.000 0.980 245 K CB 0.496 32.990 32.500 -0.009 0.000 0.888 245 K HN -0.155 nan 8.250 nan 0.000 0.502 246 S N 1.160 116.834 115.700 -0.043 0.000 2.568 246 S HA 0.026 4.519 4.470 0.037 0.000 0.282 246 S C 0.680 175.265 174.600 -0.025 0.000 1.338 246 S CA -0.073 58.098 58.200 -0.049 0.000 1.045 246 S CB 0.495 63.653 63.200 -0.070 0.000 0.873 246 S HN 0.036 nan 8.310 nan 0.000 0.516 247 K N 3.003 123.387 120.400 -0.026 0.000 2.372 247 K HA 0.213 4.556 4.320 0.037 0.000 0.200 247 K C 0.078 176.663 176.600 -0.025 0.000 1.022 247 K CA 0.175 56.451 56.287 -0.019 0.000 1.125 247 K CB 0.278 32.767 32.500 -0.017 0.000 0.855 247 K HN 0.541 nan 8.250 nan 0.000 0.524 248 K N 1.063 121.448 120.400 -0.026 0.000 2.896 248 K HA 0.200 4.542 4.320 0.037 0.000 0.210 248 K C -0.618 175.960 176.600 -0.037 0.000 1.116 248 K CA -0.116 56.159 56.287 -0.021 0.000 1.050 248 K CB 1.139 33.639 32.500 0.000 0.000 0.812 248 K HN -0.214 nan 8.250 nan 0.000 0.462 249 V N 2.619 122.499 119.914 -0.056 0.000 2.427 249 V HA 0.405 4.547 4.120 0.037 0.000 0.286 249 V C 0.113 176.096 176.094 -0.185 0.000 1.034 249 V CA -0.868 61.386 62.300 -0.075 0.000 0.893 249 V CB 1.099 32.921 31.823 -0.002 0.000 0.982 249 V HN 0.274 nan 8.190 nan 0.000 0.452 250 R N 3.324 123.584 120.500 -0.401 0.000 2.919 250 R HA 0.846 5.209 4.340 0.037 0.000 0.260 250 R C -1.139 174.884 176.300 -0.463 0.000 1.067 250 R CA -0.966 54.799 56.100 -0.558 0.000 1.003 250 R CB 2.115 31.794 30.300 -1.036 0.000 1.192 250 R HN 0.452 nan 8.270 nan 0.000 0.488 251 V N 0.488 120.224 119.914 -0.297 0.000 2.709 251 V HA 0.483 4.626 4.120 0.037 0.000 0.308 251 V C -1.207 174.839 176.094 -0.080 0.000 1.062 251 V CA -0.776 61.430 62.300 -0.157 0.000 0.901 251 V CB 2.297 34.058 31.823 -0.102 0.000 1.003 251 V HN 0.468 nan 8.190 nan 0.000 0.425 252 V N 6.581 126.431 119.914 -0.108 0.000 2.417 252 V HA 0.446 4.589 4.120 0.037 0.000 0.291 252 V C 0.161 176.203 176.094 -0.087 0.000 1.024 252 V CA -0.861 61.398 62.300 -0.069 0.000 0.861 252 V CB 1.676 33.428 31.823 -0.118 0.000 0.985 252 V HN 0.959 nan 8.190 nan 0.000 0.436 253 K N 3.719 124.087 120.400 -0.053 0.000 2.448 253 K HA 0.431 4.773 4.320 0.037 0.000 0.278 253 K C 0.234 176.763 176.600 -0.117 0.000 1.009 253 K CA -0.081 56.148 56.287 -0.096 0.000 0.995 253 K CB 0.658 33.111 32.500 -0.079 0.000 0.917 253 K HN 0.859 nan 8.250 nan 0.000 0.481 254 A N 4.436 127.104 122.820 -0.253 0.000 2.354 254 A HA 0.092 4.434 4.320 0.037 0.000 0.281 254 A C -0.116 177.199 177.584 -0.448 0.000 1.174 254 A CA -0.437 51.279 52.037 -0.535 0.000 0.828 254 A CB 0.201 18.475 19.000 -1.210 0.000 1.099 254 A HN 0.914 nan 8.150 nan 0.000 0.516 255 D N 2.084 122.360 120.400 -0.208 0.000 2.332 255 D HA 0.142 4.804 4.640 0.037 0.000 0.244 255 D C -0.455 175.870 176.300 0.042 0.000 1.136 255 D CA 0.793 54.767 54.000 -0.043 0.000 0.884 255 D CB -0.400 40.446 40.800 0.076 0.000 0.906 255 D HN 0.555 nan 8.370 nan 0.000 0.520 256 F N -0.931 119.050 119.950 0.052 0.000 2.599 256 F HA 0.480 5.029 4.527 0.037 0.000 0.311 256 F C -0.133 175.711 175.800 0.074 0.000 1.076 256 F CA -1.466 56.572 58.000 0.064 0.000 0.937 256 F CB 1.011 40.068 39.000 0.096 0.000 1.282 256 F HN -0.411 nan 8.300 nan 0.000 0.460 257 E N 1.453 121.818 120.200 0.275 0.000 2.354 257 E HA 0.157 4.530 4.350 0.037 0.000 0.269 257 E C -1.614 175.203 176.600 0.361 0.000 1.036 257 E CA 0.034 56.564 56.400 0.216 0.000 0.876 257 E CB 1.816 31.577 29.700 0.101 0.000 1.009 257 E HN 0.868 nan 8.360 nan 0.000 0.416 258 W N 1.260 122.598 121.300 0.063 0.000 3.033 258 W HA 0.419 5.101 4.660 0.037 0.000 0.336 258 W C -1.197 175.284 176.519 -0.064 0.000 1.173 258 W CA -0.527 56.831 57.345 0.021 0.000 1.185 258 W CB 1.676 31.159 29.460 0.037 0.000 1.425 258 W HN 0.303 nan 8.180 nan 0.000 0.536 259 S N 3.781 118.764 115.700 -1.194 0.000 2.592 259 S HA 0.164 4.656 4.470 0.037 0.000 0.275 259 S C -1.806 171.951 174.600 -1.406 0.000 1.169 259 S CA -0.711 56.800 58.200 -1.148 0.000 0.958 259 S CB 0.869 63.772 63.200 -0.496 0.000 1.095 259 S HN 0.575 nan 8.310 nan 0.000 0.471 260 D N 4.330 123.904 120.400 -1.378 0.000 2.277 260 D HA 0.217 4.880 4.640 0.037 0.000 0.249 260 D C -0.288 175.894 176.300 -0.196 0.000 1.134 260 D CA -0.297 53.359 54.000 -0.573 0.000 0.863 260 D CB 0.830 41.466 40.800 -0.274 0.000 1.143 260 D HN 0.628 nan 8.370 nan 0.000 0.458 261 L N 4.711 125.898 121.223 -0.059 0.000 2.399 261 L HA 0.254 4.616 4.340 0.037 0.000 0.257 261 L C 1.725 178.731 176.870 0.225 0.000 1.236 261 L CA -0.513 54.359 54.840 0.054 0.000 1.144 261 L CB 0.743 42.772 42.059 -0.050 0.000 1.379 261 L HN 0.586 nan 8.230 nan 0.000 0.414 262 G N 2.176 111.073 108.800 0.161 0.000 2.404 262 G HA2 -0.087 3.895 3.960 0.037 0.000 0.213 262 G HA3 -0.087 3.895 3.960 0.037 0.000 0.213 262 G C 0.454 175.310 174.900 -0.072 0.000 1.189 262 G CA 0.481 45.636 45.100 0.092 0.000 0.796 262 G HN 0.650 nan 8.290 nan 0.000 0.532 263 N N -3.140 115.430 118.700 -0.216 0.000 3.243 263 N HA 0.169 4.932 4.740 0.037 0.000 0.280 263 N C 0.020 175.244 175.510 -0.475 0.000 1.545 263 N CA -0.988 51.614 53.050 -0.746 0.000 0.854 263 N CB 0.113 38.378 38.487 -0.370 0.000 1.612 263 N HN 0.033 nan 8.380 nan 0.000 0.577 264 W N -0.548 120.522 121.300 -0.383 0.000 2.364 264 W HA -0.105 4.576 4.660 0.035 0.000 0.281 264 W C 2.403 178.861 176.519 -0.102 0.000 1.219 264 W CA 1.390 58.699 57.345 -0.061 0.000 1.220 264 W CB -0.118 29.355 29.460 0.021 0.000 1.127 264 W HN 0.641 nan 8.180 nan 0.000 0.556 265 S N 0.013 115.780 115.700 0.112 0.000 2.370 265 S HA -0.224 4.269 4.470 0.037 0.000 0.226 265 S C 1.994 176.565 174.600 -0.048 0.000 1.033 265 S CA 2.027 60.230 58.200 0.004 0.000 1.011 265 S CB -0.554 62.652 63.200 0.010 0.000 0.852 265 S HN 0.207 nan 8.310 nan 0.000 0.457 266 S N 0.803 116.502 115.700 -0.002 0.000 2.370 266 S HA -0.099 4.394 4.470 0.037 0.000 0.226 266 S C 1.886 176.500 174.600 0.023 0.000 1.033 266 S CA 1.524 59.730 58.200 0.010 0.000 1.011 266 S CB -0.622 62.617 63.200 0.064 0.000 0.852 266 S HN 0.442 nan 8.310 nan 0.000 0.457 267 V N 2.116 122.081 119.914 0.085 0.000 2.515 267 V HA -0.092 4.050 4.120 0.037 0.000 0.250 267 V C 2.659 178.660 176.094 -0.155 0.000 1.058 267 V CA 1.382 63.755 62.300 0.121 0.000 1.064 267 V CB -0.654 31.348 31.823 0.298 0.000 0.675 267 V HN 0.356 nan 8.190 nan 0.000 0.461 268 R N 0.291 120.477 120.500 -0.523 0.000 2.092 268 R HA -0.134 4.229 4.340 0.037 0.000 0.231 268 R C 2.157 178.233 176.300 -0.373 0.000 1.119 268 R CA 1.321 56.947 56.100 -0.789 0.000 0.970 268 R CB -0.268 29.494 30.300 -0.896 0.000 0.864 268 R HN 0.512 nan 8.270 nan 0.000 0.440 269 E N 0.428 120.492 120.200 -0.226 0.000 2.118 269 E HA -0.174 4.198 4.350 0.037 0.000 0.195 269 E C 2.102 178.642 176.600 -0.099 0.000 0.992 269 E CA 1.143 57.457 56.400 -0.143 0.000 0.804 269 E CB -0.163 29.493 29.700 -0.073 0.000 0.741 269 E HN 0.409 nan 8.360 nan 0.000 0.458 270 I N 0.896 121.430 120.570 -0.060 0.000 2.277 270 I HA -0.199 3.994 4.170 0.037 0.000 0.243 270 I C 2.118 178.237 176.117 0.004 0.000 1.094 270 I CA 1.089 62.368 61.300 -0.035 0.000 1.393 270 I CB -0.065 37.932 38.000 -0.004 0.000 1.078 270 I HN -0.006 nan 8.210 nan 0.000 0.417 271 E N 0.645 120.877 120.200 0.054 0.000 2.385 271 E HA 0.196 4.568 4.350 0.037 0.000 0.194 271 E C 0.930 177.577 176.600 0.078 0.000 1.013 271 E CA 0.469 56.943 56.400 0.123 0.000 0.866 271 E CB 0.210 30.082 29.700 0.286 0.000 0.832 271 E HN 0.482 nan 8.360 nan 0.000 0.500 272 G N 0.948 109.724 108.800 -0.040 0.000 2.781 272 G HA2 -0.274 3.709 3.960 0.037 0.000 0.683 272 G HA3 -0.274 3.709 3.960 0.037 0.000 0.683 272 G C -0.729 174.165 174.900 -0.011 0.000 1.390 272 G CA -0.743 44.296 45.100 -0.102 0.000 0.850 272 G HN 0.103 nan 8.290 nan 0.000 0.557 273 Y N 0.360 120.754 120.300 0.157 0.000 2.550 273 Y HA 0.398 4.970 4.550 0.037 0.000 0.343 273 Y C 1.903 177.915 175.900 0.187 0.000 1.245 273 Y CA 0.772 58.994 58.100 0.203 0.000 1.462 273 Y CB 0.408 38.943 38.460 0.124 0.000 1.340 273 Y HN 0.605 nan 8.280 nan 0.000 0.604 274 T N 3.215 117.981 114.554 0.353 0.000 2.910 274 T HA 0.268 4.640 4.350 0.037 0.000 0.293 274 T C -0.044 174.728 174.700 0.121 0.000 1.015 274 T CA -0.886 61.310 62.100 0.161 0.000 1.094 274 T CB 0.452 69.341 68.868 0.034 0.000 0.968 274 T HN 0.638 nan 8.240 nan 0.000 0.521 275 E N 1.547 121.792 120.200 0.076 0.000 2.281 275 E HA 0.390 4.762 4.350 0.037 0.000 0.257 275 E C -0.851 175.764 176.600 0.025 0.000 0.971 275 E CA -1.017 55.415 56.400 0.054 0.000 0.839 275 E CB 1.278 31.011 29.700 0.055 0.000 1.238 275 E HN 0.479 nan 8.360 nan 0.000 0.412 276 E N 0.555 120.766 120.200 0.017 0.000 2.384 276 E HA 0.139 4.512 4.350 0.037 0.000 0.266 276 E C -0.373 176.228 176.600 0.002 0.000 1.012 276 E CA 0.205 56.608 56.400 0.005 0.000 0.901 276 E CB 1.078 30.780 29.700 0.004 0.000 0.967 276 E HN 0.579 nan 8.360 nan 0.000 0.435 277 S N 1.718 117.414 115.700 -0.006 0.000 2.903 277 S HA 0.210 4.703 4.470 0.037 0.000 0.314 277 S C 0.243 174.835 174.600 -0.013 0.000 1.177 277 S CA -0.698 57.497 58.200 -0.008 0.000 0.859 277 S CB 0.827 64.020 63.200 -0.011 0.000 1.265 277 S HN 0.303 nan 8.310 nan 0.000 0.584 278 D N 0.916 121.307 120.400 -0.014 0.000 2.117 278 D HA -0.003 4.659 4.640 0.037 0.000 0.197 278 D C 1.252 177.539 176.300 -0.022 0.000 0.987 278 D CA 1.468 55.458 54.000 -0.017 0.000 0.829 278 D CB -0.082 40.708 40.800 -0.017 0.000 0.961 278 D HN 0.655 nan 8.370 nan 0.000 0.460 279 E N -0.343 119.841 120.200 -0.027 0.000 2.481 279 E HA 0.130 4.503 4.350 0.037 0.000 0.198 279 E C -0.428 176.150 176.600 -0.038 0.000 1.027 279 E CA 0.068 56.448 56.400 -0.034 0.000 0.900 279 E CB 1.531 31.207 29.700 -0.041 0.000 0.993 279 E HN 0.010 nan 8.360 nan 0.000 0.482 280 V N 2.309 122.203 119.914 -0.033 0.000 2.501 280 V HA 0.268 4.410 4.120 0.037 0.000 0.277 280 V C -0.680 175.400 176.094 -0.023 0.000 1.004 280 V CA -0.542 61.737 62.300 -0.035 0.000 0.862 280 V CB 0.984 32.781 31.823 -0.042 0.000 1.035 280 V HN 0.050 nan 8.190 nan 0.000 0.448 281 I N 5.698 126.255 120.570 -0.022 0.000 2.336 281 I HA 0.504 4.697 4.170 0.037 0.000 0.292 281 I C -0.599 175.509 176.117 -0.015 0.000 0.991 281 I CA -0.232 61.058 61.300 -0.016 0.000 1.227 281 I CB 1.486 39.477 38.000 -0.015 0.000 1.366 281 I HN 0.299 nan 8.210 nan 0.000 0.466 282 L N 7.573 128.789 121.223 -0.012 0.000 2.356 282 L HA 0.639 5.001 4.340 0.037 0.000 0.277 282 L C -0.604 176.260 176.870 -0.011 0.000 0.996 282 L CA -0.493 54.340 54.840 -0.012 0.000 0.822 282 L CB 1.876 43.930 42.059 -0.009 0.000 1.256 282 L HN 0.216 nan 8.230 nan 0.000 0.413 283 V N 2.420 122.327 119.914 -0.012 0.000 2.482 283 V HA 0.358 4.501 4.120 0.037 0.000 0.295 283 V C -0.567 175.520 176.094 -0.013 0.000 1.026 283 V CA -0.842 61.452 62.300 -0.011 0.000 0.856 283 V CB 1.632 33.449 31.823 -0.010 0.000 1.001 283 V HN 0.820 nan 8.190 nan 0.000 0.424 284 D N 2.792 123.184 120.400 -0.013 0.000 2.701 284 D HA -0.156 4.507 4.640 0.037 0.000 0.235 284 D C 0.187 176.475 176.300 -0.019 0.000 1.155 284 D CA 1.277 55.268 54.000 -0.015 0.000 0.649 284 D CB -0.567 40.226 40.800 -0.012 0.000 1.050 284 D HN 0.572 nan 8.370 nan 0.000 0.425 285 S N 0.548 116.234 115.700 -0.023 0.000 2.733 285 S HA 0.437 4.929 4.470 0.037 0.000 0.294 285 S C -0.546 174.027 174.600 -0.046 0.000 1.149 285 S CA -0.950 57.232 58.200 -0.030 0.000 1.034 285 S CB 2.317 65.504 63.200 -0.023 0.000 1.015 285 S HN 0.020 nan 8.310 nan 0.000 0.486 286 D N 1.291 121.647 120.400 -0.072 0.000 2.350 286 D HA 0.537 5.200 4.640 0.037 0.000 0.238 286 D C -0.228 175.935 176.300 -0.229 0.000 0.989 286 D CA -0.718 53.209 54.000 -0.122 0.000 0.921 286 D CB 0.660 41.393 40.800 -0.112 0.000 1.297 286 D HN 0.400 nan 8.370 nan 0.000 0.490 287 R N -0.680 119.563 120.500 -0.428 0.000 3.209 287 R HA -0.100 4.262 4.340 0.037 0.000 0.252 287 R C -1.144 174.893 176.300 -0.440 0.000 0.958 287 R CA 0.086 55.542 56.100 -1.074 0.000 0.651 287 R CB -2.028 27.638 30.300 -1.057 0.000 1.142 287 R HN 0.166 nan 8.270 nan 0.000 0.441 288 V N 1.283 121.154 119.914 -0.072 0.000 2.667 288 V HA 0.626 4.769 4.120 0.037 0.000 0.308 288 V C -0.234 176.063 176.094 0.338 0.000 1.048 288 V CA -0.645 61.728 62.300 0.121 0.000 0.928 288 V CB 1.901 33.749 31.823 0.041 0.000 1.004 288 V HN 0.249 nan 8.190 nan 0.000 0.444 289 F N 4.507 124.542 119.950 0.142 0.000 2.499 289 F HA 0.780 5.329 4.527 0.036 0.000 0.333 289 F C -0.869 174.936 175.800 0.008 0.000 1.138 289 F CA -0.569 57.499 58.000 0.113 0.000 0.945 289 F CB 1.570 40.647 39.000 0.128 0.000 1.181 289 F HN 0.239 nan 8.300 nan 0.000 0.435 290 V N 6.139 125.742 119.914 -0.518 0.000 2.623 290 V HA 0.515 4.657 4.120 0.037 0.000 0.304 290 V C -0.925 174.873 176.094 -0.493 0.000 1.054 290 V CA -0.966 61.093 62.300 -0.402 0.000 0.882 290 V CB 2.026 33.738 31.823 -0.185 0.000 1.002 290 V HN 0.528 nan 8.190 nan 0.000 0.424 291 K N 2.927 123.068 120.400 -0.431 0.000 2.376 291 K HA 0.646 4.989 4.320 0.037 0.000 0.257 291 K C -0.184 176.299 176.600 -0.196 0.000 0.939 291 K CA -0.392 55.699 56.287 -0.327 0.000 0.809 291 K CB 2.439 34.722 32.500 -0.361 0.000 1.121 291 K HN 0.939 nan 8.250 nan 0.000 0.425 292 T N -1.416 113.065 114.554 -0.122 0.000 2.945 292 T HA 0.371 4.743 4.350 0.037 0.000 0.286 292 T C 0.500 175.206 174.700 0.010 0.000 1.025 292 T CA -0.254 61.809 62.100 -0.063 0.000 1.039 292 T CB 2.003 70.832 68.868 -0.064 0.000 1.068 292 T HN 0.719 nan 8.240 nan 0.000 0.497 293 H N 1.353 120.373 119.070 -0.082 0.000 2.772 293 H HA 0.329 4.909 4.556 0.039 0.000 0.222 293 H C 1.458 176.757 175.328 -0.048 0.000 1.135 293 H CA 0.998 57.007 56.048 -0.064 0.000 1.513 293 H CB 0.405 30.127 29.762 -0.067 0.000 1.377 293 H HN 0.644 nan 8.280 nan 0.000 0.524 294 N N 0.250 118.880 118.700 -0.118 0.000 2.170 294 N HA 0.160 4.922 4.740 0.037 0.000 0.222 294 N C -0.814 174.656 175.510 -0.066 0.000 1.218 294 N CA -0.141 52.814 53.050 -0.157 0.000 0.889 294 N CB 1.285 39.683 38.487 -0.149 0.000 1.083 294 N HN 0.244 nan 8.380 nan 0.000 0.520 295 K N 0.299 120.676 120.400 -0.038 0.000 2.512 295 K HA 0.505 4.848 4.320 0.037 0.000 0.263 295 K C -3.104 173.478 176.600 -0.030 0.000 0.966 295 K CA -1.779 54.492 56.287 -0.026 0.000 0.851 295 K CB 2.214 34.707 32.500 -0.011 0.000 1.395 295 K HN -0.153 nan 8.250 nan 0.000 0.440 296 P HA 0.207 nan 4.420 nan 0.000 0.276 296 P C -0.906 176.377 177.300 -0.028 0.000 1.230 296 P CA -0.239 62.844 63.100 -0.029 0.000 0.776 296 P CB 0.368 32.054 31.700 -0.024 0.000 0.888 297 I N 2.617 123.166 120.570 -0.035 0.000 2.354 297 I HA 0.475 4.667 4.170 0.037 0.000 0.292 297 I C 0.219 176.316 176.117 -0.032 0.000 0.989 297 I CA -0.329 60.949 61.300 -0.037 0.000 1.188 297 I CB 1.336 39.305 38.000 -0.053 0.000 1.342 297 I HN 0.285 nan 8.210 nan 0.000 0.457 298 A N 6.442 129.246 122.820 -0.026 0.000 2.288 298 A HA 0.780 5.123 4.320 0.037 0.000 0.320 298 A C -0.800 176.771 177.584 -0.021 0.000 1.217 298 A CA -0.526 51.498 52.037 -0.022 0.000 0.840 298 A CB 0.899 19.889 19.000 -0.017 0.000 1.179 298 A HN 0.422 nan 8.150 nan 0.000 0.504 299 V N 4.081 123.983 119.914 -0.020 0.000 2.313 299 V HA 0.345 4.488 4.120 0.037 0.000 0.278 299 V C -0.348 175.737 176.094 -0.015 0.000 1.017 299 V CA -0.401 61.889 62.300 -0.018 0.000 0.823 299 V CB 1.157 32.970 31.823 -0.017 0.000 1.010 299 V HN 0.628 nan 8.190 nan 0.000 0.443 300 V N 3.757 123.663 119.914 -0.014 0.000 2.398 300 V HA 0.721 4.863 4.120 0.037 0.000 0.286 300 V C 1.123 177.209 176.094 -0.013 0.000 1.026 300 V CA 0.377 62.669 62.300 -0.013 0.000 0.868 300 V CB 1.068 32.884 31.823 -0.012 0.000 0.982 300 V HN 1.104 nan 8.190 nan 0.000 0.443 301 G N 4.499 113.291 108.800 -0.013 0.000 2.160 301 G HA2 -0.219 3.764 3.960 0.037 0.000 0.251 301 G HA3 -0.219 3.764 3.960 0.037 0.000 0.251 301 G C -0.311 174.581 174.900 -0.013 0.000 1.008 301 G CA 0.461 45.553 45.100 -0.013 0.000 0.724 301 G HN 0.567 nan 8.290 nan 0.000 0.514 302 L N 0.037 121.251 121.223 -0.015 0.000 2.408 302 L HA 0.733 5.096 4.340 0.037 0.000 0.268 302 L C -0.026 176.833 176.870 -0.018 0.000 0.986 302 L CA -0.815 54.017 54.840 -0.013 0.000 0.820 302 L CB 2.405 44.458 42.059 -0.010 0.000 1.303 302 L HN 0.107 nan 8.230 nan 0.000 0.411 303 S N 0.227 115.916 115.700 -0.018 0.000 2.600 303 S HA 0.416 4.909 4.470 0.037 0.000 0.300 303 S C -0.995 173.596 174.600 -0.015 0.000 1.087 303 S CA -0.557 57.621 58.200 -0.036 0.000 0.965 303 S CB 1.689 64.860 63.200 -0.048 0.000 1.089 303 S HN 0.757 nan 8.310 nan 0.000 0.496 304 D N 0.490 120.868 120.400 -0.036 0.000 2.705 304 D HA -0.119 4.543 4.640 0.037 0.000 0.240 304 D C -1.020 175.333 176.300 0.088 0.000 1.137 304 D CA 0.590 54.612 54.000 0.037 0.000 0.677 304 D CB -1.167 39.664 40.800 0.052 0.000 1.049 304 D HN 0.175 nan 8.370 nan 0.000 0.427 305 V N 0.912 120.883 119.914 0.094 0.000 2.789 305 V HA 0.515 4.658 4.120 0.037 0.000 0.311 305 V C 0.564 176.744 176.094 0.142 0.000 1.073 305 V CA -0.791 61.566 62.300 0.095 0.000 0.921 305 V CB 2.614 34.465 31.823 0.046 0.000 1.009 305 V HN 0.095 nan 8.190 nan 0.000 0.426 306 I N 4.195 124.846 120.570 0.135 0.000 2.377 306 I HA 0.537 4.729 4.170 0.037 0.000 0.293 306 I C -0.839 175.287 176.117 0.016 0.000 0.987 306 I CA -0.735 60.654 61.300 0.148 0.000 1.185 306 I CB 1.918 40.017 38.000 0.164 0.000 1.341 306 I HN 0.240 nan 8.210 nan 0.000 0.455 307 V N 7.327 127.204 119.914 -0.061 0.000 2.443 307 V HA 0.452 4.594 4.120 0.037 0.000 0.293 307 V C -0.205 175.737 176.094 -0.253 0.000 1.021 307 V CA -0.488 61.736 62.300 -0.127 0.000 0.848 307 V CB 1.845 33.612 31.823 -0.094 0.000 0.998 307 V HN 0.429 nan 8.190 nan 0.000 0.424 308 I N 3.663 124.051 120.570 -0.303 0.000 2.418 308 I HA 0.500 4.693 4.170 0.037 0.000 0.287 308 I C -0.849 175.097 176.117 -0.285 0.000 1.008 308 I CA -0.209 60.844 61.300 -0.413 0.000 1.104 308 I CB 1.989 39.562 38.000 -0.712 0.000 1.264 308 I HN 0.575 nan 8.210 nan 0.000 0.438 309 D N 5.068 125.331 120.400 -0.228 0.000 2.375 309 D HA 0.680 5.342 4.640 0.037 0.000 0.247 309 D C -0.515 175.675 176.300 -0.183 0.000 1.061 309 D CA 0.131 54.030 54.000 -0.168 0.000 0.834 309 D CB 1.819 42.568 40.800 -0.086 0.000 1.247 309 D HN 0.726 nan 8.370 nan 0.000 0.489 310 T N 0.124 114.518 114.554 -0.268 0.000 2.762 310 T HA 0.473 4.846 4.350 0.037 0.000 0.301 310 T C -2.343 172.096 174.700 -0.435 0.000 1.299 310 T CA -1.260 60.592 62.100 -0.414 0.000 1.005 310 T CB 1.369 70.047 68.868 -0.317 0.000 1.377 310 T HN -0.004 nan 8.240 nan 0.000 0.504 311 P HA 0.059 nan 4.420 nan 0.000 0.225 311 P C 1.101 178.311 177.300 -0.151 0.000 1.148 311 P CA 0.647 63.575 63.100 -0.288 0.000 0.779 311 P CB -0.031 31.533 31.700 -0.227 0.000 0.780 312 N N -0.727 117.871 118.700 -0.170 0.000 2.354 312 N HA 0.049 4.812 4.740 0.037 0.000 0.179 312 N C 1.281 176.743 175.510 -0.080 0.000 1.021 312 N CA 1.404 54.401 53.050 -0.089 0.000 0.887 312 N CB 0.097 38.510 38.487 -0.124 0.000 0.974 312 N HN 0.205 nan 8.380 nan 0.000 0.437 313 G N -0.333 108.337 108.800 -0.216 0.000 2.345 313 G HA2 0.317 4.300 3.960 0.037 0.000 0.285 313 G HA3 0.317 4.300 3.960 0.037 0.000 0.285 313 G C -1.867 172.894 174.900 -0.232 0.000 1.297 313 G CA -0.821 44.205 45.100 -0.125 0.000 0.875 313 G HN -0.018 nan 8.290 nan 0.000 0.506 314 I N 1.059 121.594 120.570 -0.058 0.000 2.466 314 I HA 0.492 4.685 4.170 0.037 0.000 0.289 314 I C -0.593 175.579 176.117 0.091 0.000 1.026 314 I CA -0.832 60.437 61.300 -0.051 0.000 1.078 314 I CB 1.975 39.973 38.000 -0.004 0.000 1.249 314 I HN 0.392 nan 8.210 nan 0.000 0.429 315 L N 7.708 128.941 121.223 0.017 0.000 2.322 315 L HA 0.640 5.002 4.340 0.037 0.000 0.281 315 L C -1.096 175.800 176.870 0.043 0.000 1.014 315 L CA -0.523 54.415 54.840 0.164 0.000 0.815 315 L CB 1.648 43.809 42.059 0.171 0.000 1.247 315 L HN 0.578 nan 8.230 nan 0.000 0.421 316 I N 5.114 125.727 120.570 0.071 0.000 2.439 316 I HA 0.316 4.509 4.170 0.037 0.000 0.283 316 I C -0.726 175.414 176.117 0.039 0.000 1.023 316 I CA -0.338 60.978 61.300 0.027 0.000 1.100 316 I CB 1.887 39.895 38.000 0.013 0.000 1.238 316 I HN 0.499 nan 8.210 nan 0.000 0.445 317 C N 6.245 125.572 119.300 0.045 0.000 2.481 317 C HA 0.499 4.981 4.460 0.037 0.000 0.324 317 C C -0.120 174.917 174.990 0.077 0.000 1.170 317 C CA -0.830 58.229 59.018 0.068 0.000 1.361 317 C CB 1.266 29.080 27.740 0.124 0.000 1.977 317 C HN 0.790 nan 8.230 nan 0.000 0.459 318 K N 3.592 124.026 120.400 0.056 0.000 2.382 318 K HA 0.156 4.499 4.320 0.037 0.000 0.275 318 K C 1.273 177.987 176.600 0.190 0.000 1.009 318 K CA 0.660 57.008 56.287 0.102 0.000 0.970 318 K CB 0.511 33.043 32.500 0.054 0.000 0.934 318 K HN 0.796 nan 8.250 nan 0.000 0.479 319 E N 2.600 122.904 120.200 0.174 0.000 2.049 319 E HA -0.276 4.097 4.350 0.037 0.000 0.198 319 E C 1.119 177.809 176.600 0.150 0.000 1.007 319 E CA 2.102 58.600 56.400 0.164 0.000 0.809 319 E CB 0.088 29.881 29.700 0.154 0.000 0.749 319 E HN 0.733 nan 8.360 nan 0.000 0.450 320 E N -0.232 120.059 120.200 0.152 0.000 2.187 320 E HA -0.223 4.150 4.350 0.037 0.000 0.199 320 E C 1.188 177.770 176.600 -0.030 0.000 1.004 320 E CA 1.210 57.638 56.400 0.047 0.000 0.813 320 E CB -0.333 29.372 29.700 0.009 0.000 0.736 320 E HN 0.428 nan 8.360 nan 0.000 0.468 321 Y N -0.151 120.167 120.300 0.030 0.000 2.532 321 Y HA 0.377 4.949 4.550 0.036 0.000 0.283 321 Y C 1.883 177.803 175.900 0.034 0.000 1.181 321 Y CA -0.096 58.020 58.100 0.026 0.000 1.256 321 Y CB -0.005 38.471 38.460 0.027 0.000 1.112 321 Y HN 0.054 nan 8.280 nan 0.000 0.521 322 A N -0.205 122.703 122.820 0.147 0.000 2.076 322 A HA -0.196 4.146 4.320 0.037 0.000 0.220 322 A C 2.149 179.761 177.584 0.047 0.000 1.160 322 A CA 1.289 53.396 52.037 0.116 0.000 0.653 322 A CB -0.180 18.877 19.000 0.094 0.000 0.801 322 A HN 0.312 nan 8.150 nan 0.000 0.455 323 Q N -0.080 119.727 119.800 0.012 0.000 2.170 323 Q HA -0.099 4.263 4.340 0.037 0.000 0.203 323 Q C 1.443 177.453 176.000 0.016 0.000 0.976 323 Q CA 1.346 57.139 55.803 -0.018 0.000 0.858 323 Q CB -0.228 28.491 28.738 -0.032 0.000 0.907 323 Q HN 0.700 nan 8.270 nan 0.000 0.433 324 K N 0.225 120.663 120.400 0.063 0.000 2.487 324 K HA 0.045 4.388 4.320 0.037 0.000 0.192 324 K C 1.795 178.438 176.600 0.070 0.000 1.027 324 K CA -0.073 56.259 56.287 0.076 0.000 1.054 324 K CB 0.316 32.895 32.500 0.132 0.000 0.824 324 K HN -0.044 nan 8.250 nan 0.000 0.510 325 V N 1.482 121.448 119.914 0.086 0.000 2.568 325 V HA -0.300 3.843 4.120 0.037 0.000 0.253 325 V C 2.370 178.501 176.094 0.061 0.000 1.072 325 V CA 1.719 64.084 62.300 0.108 0.000 1.084 325 V CB -0.633 31.312 31.823 0.203 0.000 0.676 325 V HN 0.410 nan 8.190 nan 0.000 0.469 326 R N 0.665 121.190 120.500 0.042 0.000 2.113 326 R HA -0.294 4.068 4.340 0.037 0.000 0.244 326 R C 2.301 178.611 176.300 0.016 0.000 1.142 326 R CA 2.502 58.623 56.100 0.035 0.000 0.953 326 R CB -0.347 29.970 30.300 0.028 0.000 0.860 326 R HN 0.664 nan 8.270 nan 0.000 0.438 327 E N -0.254 119.951 120.200 0.008 0.000 2.204 327 E HA -0.110 4.262 4.350 0.037 0.000 0.194 327 E C 1.856 178.423 176.600 -0.054 0.000 0.989 327 E CA 0.942 57.338 56.400 -0.008 0.000 0.824 327 E CB 0.192 29.895 29.700 0.005 0.000 0.756 327 E HN 0.271 nan 8.360 nan 0.000 0.477 328 V N 0.267 120.123 119.914 -0.097 0.000 2.295 328 V HA -0.265 3.878 4.120 0.037 0.000 0.246 328 V C 2.334 178.256 176.094 -0.286 0.000 1.049 328 V CA 1.544 63.700 62.300 -0.240 0.000 1.024 328 V CB -0.348 31.257 31.823 -0.364 0.000 0.648 328 V HN 0.228 nan 8.190 nan 0.000 0.447 329 V N -0.360 119.449 119.914 -0.175 0.000 2.343 329 V HA -0.291 3.852 4.120 0.037 0.000 0.247 329 V C 2.414 178.575 176.094 0.113 0.000 1.051 329 V CA 2.099 64.394 62.300 -0.007 0.000 1.036 329 V CB -0.747 31.144 31.823 0.112 0.000 0.654 329 V HN 0.525 nan 8.190 nan 0.000 0.451 330 K N 0.019 120.446 120.400 0.045 0.000 2.057 330 K HA -0.168 4.174 4.320 0.037 0.000 0.207 330 K C 2.269 178.881 176.600 0.020 0.000 1.049 330 K CA 1.432 57.753 56.287 0.057 0.000 0.931 330 K CB -0.209 32.312 32.500 0.034 0.000 0.714 330 K HN 0.414 nan 8.250 nan 0.000 0.440 331 K N 0.469 120.842 120.400 -0.045 0.000 2.097 331 K HA -0.131 4.212 4.320 0.037 0.000 0.206 331 K C 1.893 178.410 176.600 -0.139 0.000 1.049 331 K CA 0.830 57.069 56.287 -0.081 0.000 0.933 331 K CB -0.081 32.356 32.500 -0.104 0.000 0.717 331 K HN 0.001 nan 8.250 nan 0.000 0.442 332 L N -0.001 121.081 121.223 -0.235 0.000 2.395 332 L HA 0.107 4.469 4.340 0.037 0.000 0.218 332 L C -0.021 176.477 176.870 -0.619 0.000 1.130 332 L CA 1.343 55.896 54.840 -0.477 0.000 0.826 332 L CB 0.057 41.689 42.059 -0.711 0.000 0.941 332 L HN -0.101 nan 8.230 nan 0.000 0.451 333 F N 0.000 119.922 119.950 -0.047 0.000 2.286 333 F HA 0.000 4.538 4.527 0.018 0.000 0.279 333 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 333 F CB 0.000 39.002 39.000 0.003 0.000 1.145 333 F HN 0.000 nan 8.300 nan 0.000 0.574