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 2ohc_1_B DATA FIRST_RESID 2 DATA SEQUENCE EQGIcGSHVF FIEDGKSKNY IIGKYKIGYL SGDNLILDPY EcLYLYFKGR DATA SEQUENCE ISFQNSDSFR DLFDTVTFDR YVAYEILKNK GYRVKEDSGL IYFRKGTEKP DATA SEQUENCE LSLRVMREYD RIQFSDLVEN PVDYYFTVDE EGDPTVYSSQ EIFPGGRNLV DATA SEQUENCE SPVSAPVVRM GGRSFGAGDL EWWIGTAFHG FRLLTENEAN YISGNHSASQ DATA SEQUENCE VDMVYSDLVG RGCIVKTGFK YGANFRVYLG RDSQHAEYLV SVMPEEERWY DATA SEQUENCE SISRGVRVAS SVRKTMIYAS IYKNEVRYVA LKRVKDII VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.676 176.600 0.126 0.000 1.382 2 E CA 0.000 56.461 56.400 0.102 0.000 0.976 2 E CB 0.000 29.746 29.700 0.077 0.000 0.812 3 Q N -0.236 119.601 119.800 0.062 0.000 2.500 3 Q HA 0.572 4.912 4.340 -0.000 0.000 0.215 3 Q C -0.070 175.706 176.000 -0.374 0.000 1.062 3 Q CA 0.250 56.031 55.803 -0.036 0.000 0.996 3 Q CB 0.768 29.503 28.738 -0.005 0.000 1.239 3 Q HN 0.620 nan 8.270 nan 0.000 0.578 4 G N -0.116 108.294 108.800 -0.650 0.000 2.384 4 G HA2 0.405 4.365 3.960 -0.000 0.000 0.300 4 G HA3 0.405 4.365 3.960 -0.000 0.000 0.300 4 G C -1.668 172.737 174.900 -0.824 0.000 1.582 4 G CA -0.816 43.679 45.100 -1.009 0.000 0.875 4 G HN 0.422 nan 8.290 nan 0.000 0.628 5 I N 0.188 120.619 120.570 -0.232 0.000 2.582 5 I HA 0.607 4.777 4.170 -0.000 0.000 0.292 5 I C -0.140 176.138 176.117 0.268 0.000 1.066 5 I CA -0.886 60.442 61.300 0.045 0.000 1.053 5 I CB 2.426 40.425 38.000 -0.002 0.000 1.241 5 I HN 0.928 nan 8.210 nan 0.000 0.421 6 c N 2.176 120.972 118.600 0.326 0.000 2.607 6 c HA 0.758 5.328 4.570 -0.000 0.000 0.350 6 c C 0.910 175.156 174.090 0.259 0.000 1.101 6 c CA -0.107 56.375 56.329 0.255 0.000 1.282 6 c CB 0.523 43.170 42.510 0.228 0.000 1.825 6 c HN 1.237 nan 8.230 nan 0.000 0.460 7 G N 3.383 112.283 108.800 0.167 0.000 2.203 7 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.263 7 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.263 7 G C 0.713 175.635 174.900 0.036 0.000 1.012 7 G CA 0.842 46.043 45.100 0.168 0.000 0.749 7 G HN 2.438 nan 8.290 nan 0.000 0.512 8 S N -2.716 112.967 115.700 -0.029 0.000 2.931 8 S HA -0.196 4.274 4.470 -0.000 0.000 0.271 8 S C 0.291 174.714 174.600 -0.294 0.000 1.309 8 S CA 1.561 59.650 58.200 -0.185 0.000 1.181 8 S CB -1.430 61.605 63.200 -0.274 0.000 1.435 8 S HN 1.288 nan 8.310 nan 0.000 0.670 9 H N 0.113 119.199 119.070 0.027 0.000 2.459 9 H HA 0.626 5.182 4.556 -0.000 0.000 0.332 9 H C 0.108 175.507 175.328 0.118 0.000 1.094 9 H CA -0.546 55.525 56.048 0.039 0.000 1.224 9 H CB 0.922 30.671 29.762 -0.022 0.000 1.449 9 H HN 0.123 nan 8.280 nan 0.000 0.484 10 V N 4.422 124.412 119.914 0.127 0.000 2.732 10 V HA 0.208 4.328 4.120 -0.000 0.000 0.297 10 V C -0.273 175.761 176.094 -0.099 0.000 1.060 10 V CA -0.139 62.118 62.300 -0.072 0.000 1.038 10 V CB -0.133 31.583 31.823 -0.177 0.000 1.003 10 V HN 0.708 nan 8.190 nan 0.000 0.481 11 F N 2.647 122.345 119.950 -0.419 0.000 2.613 11 F HA 0.851 5.378 4.527 -0.000 0.000 0.310 11 F C -1.597 173.824 175.800 -0.633 0.000 1.085 11 F CA -1.672 55.988 58.000 -0.567 0.000 0.945 11 F CB 1.343 40.119 39.000 -0.373 0.000 1.298 11 F HN 0.226 nan 8.300 nan 0.000 0.455 12 F N 3.236 123.260 119.950 0.122 0.000 2.508 12 F HA 0.620 5.147 4.527 -0.000 0.000 0.325 12 F C 0.061 175.948 175.800 0.144 0.000 1.090 12 F CA -1.565 56.463 58.000 0.046 0.000 0.945 12 F CB 1.295 40.304 39.000 0.016 0.000 1.156 12 F HN 0.282 nan 8.300 nan 0.000 0.463 13 I N 1.180 121.937 120.570 0.311 0.000 2.882 13 I HA 0.169 4.339 4.170 -0.000 0.000 0.286 13 I C 0.315 176.535 176.117 0.171 0.000 1.139 13 I CA -0.235 61.210 61.300 0.242 0.000 1.379 13 I CB 0.598 38.733 38.000 0.225 0.000 1.410 13 I HN 0.568 nan 8.210 nan 0.000 0.594 14 E N 1.552 121.830 120.200 0.130 0.000 2.232 14 E HA 0.260 4.610 4.350 -0.000 0.000 0.265 14 E C -0.883 175.762 176.600 0.076 0.000 1.001 14 E CA -0.281 56.168 56.400 0.082 0.000 0.870 14 E CB 0.656 30.381 29.700 0.041 0.000 1.175 14 E HN 0.523 nan 8.360 nan 0.000 0.407 15 D N 1.311 121.735 120.400 0.040 0.000 2.708 15 D HA -0.168 4.472 4.640 -0.000 0.000 0.236 15 D C 0.273 176.578 176.300 0.008 0.000 1.146 15 D CA 1.214 55.225 54.000 0.017 0.000 0.662 15 D CB -1.403 39.407 40.800 0.017 0.000 1.059 15 D HN 0.768 nan 8.370 nan 0.000 0.428 16 G N -0.322 108.490 108.800 0.020 0.000 2.450 16 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.302 16 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.302 16 G C 0.326 175.235 174.900 0.015 0.000 0.957 16 G CA 0.577 45.686 45.100 0.014 0.000 1.005 16 G HN 0.312 nan 8.290 nan 0.000 0.514 17 K N 0.293 120.727 120.400 0.057 0.000 2.098 17 K HA 0.497 4.817 4.320 -0.000 0.000 0.257 17 K C 0.999 177.686 176.600 0.145 0.000 0.999 17 K CA -0.021 56.313 56.287 0.077 0.000 0.924 17 K CB 1.316 33.946 32.500 0.217 0.000 1.028 17 K HN 0.478 nan 8.250 nan 0.000 0.466 18 S N 0.550 116.349 115.700 0.164 0.000 2.592 18 S HA 0.199 4.669 4.470 -0.000 0.000 0.271 18 S C 0.936 175.662 174.600 0.211 0.000 1.326 18 S CA -0.559 57.739 58.200 0.164 0.000 1.024 18 S CB 1.223 64.505 63.200 0.138 0.000 0.921 18 S HN 0.434 nan 8.310 nan 0.000 0.527 19 K N 0.987 121.481 120.400 0.158 0.000 2.209 19 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 19 K C 1.391 178.085 176.600 0.158 0.000 1.048 19 K CA 1.448 57.830 56.287 0.157 0.000 0.940 19 K CB -0.305 32.263 32.500 0.113 0.000 0.729 19 K HN 0.663 nan 8.250 nan 0.000 0.451 20 N N -0.249 118.543 118.700 0.154 0.000 2.422 20 N HA -0.095 4.645 4.740 -0.000 0.000 0.181 20 N C 1.333 176.939 175.510 0.161 0.000 1.080 20 N CA 0.130 53.263 53.050 0.139 0.000 0.893 20 N CB 0.099 38.656 38.487 0.117 0.000 0.973 20 N HN 0.161 nan 8.380 nan 0.000 0.456 21 Y N 0.838 121.187 120.300 0.082 0.000 2.220 21 Y HA -0.024 4.526 4.550 -0.000 0.000 0.291 21 Y C 1.663 177.618 175.900 0.092 0.000 1.129 21 Y CA 1.176 59.318 58.100 0.071 0.000 1.161 21 Y CB -0.272 38.230 38.460 0.070 0.000 0.997 21 Y HN -0.006 nan 8.280 nan 0.000 0.522 22 I N 0.148 120.672 120.570 -0.077 0.000 2.127 22 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 22 I C 2.311 178.419 176.117 -0.015 0.000 1.075 22 I CA 1.325 62.592 61.300 -0.055 0.000 1.334 22 I CB -1.389 36.693 38.000 0.137 0.000 1.040 22 I HN 0.237 nan 8.210 nan 0.000 0.405 23 I N 1.419 122.017 120.570 0.046 0.000 2.091 23 I HA -0.234 3.936 4.170 -0.000 0.000 0.239 23 I C 2.796 178.917 176.117 0.007 0.000 1.061 23 I CA 2.012 63.351 61.300 0.066 0.000 1.317 23 I CB -1.552 36.505 38.000 0.095 0.000 1.031 23 I HN 0.219 nan 8.210 nan 0.000 0.401 24 G N -0.293 108.495 108.800 -0.021 0.000 2.505 24 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.220 24 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.220 24 G C 1.820 176.643 174.900 -0.127 0.000 1.145 24 G CA 1.339 46.414 45.100 -0.042 0.000 0.761 24 G HN 0.376 nan 8.290 nan 0.000 0.571 25 K N -0.895 119.326 120.400 -0.297 0.000 2.029 25 K HA 0.083 4.403 4.320 -0.000 0.000 0.205 25 K C 1.882 178.200 176.600 -0.470 0.000 1.042 25 K CA 0.460 56.458 56.287 -0.481 0.000 0.949 25 K CB -0.065 31.902 32.500 -0.887 0.000 0.740 25 K HN 0.405 nan 8.250 nan 0.000 0.442 26 Y N 0.783 121.041 120.300 -0.069 0.000 2.461 26 Y HA 0.129 4.679 4.550 -0.000 0.000 0.277 26 Y C 0.175 176.109 175.900 0.057 0.000 1.182 26 Y CA -0.229 57.896 58.100 0.041 0.000 1.276 26 Y CB 0.435 38.955 38.460 0.101 0.000 1.087 26 Y HN 0.052 nan 8.280 nan 0.000 0.519 27 K N 1.597 122.055 120.400 0.098 0.000 3.100 27 K HA -0.218 4.102 4.320 -0.000 0.000 0.261 27 K C -0.561 176.119 176.600 0.134 0.000 0.920 27 K CA 0.710 57.053 56.287 0.093 0.000 0.683 27 K CB -1.793 30.745 32.500 0.064 0.000 1.349 27 K HN 0.694 nan 8.250 nan 0.000 0.473 28 I N -4.767 115.903 120.570 0.167 0.000 3.108 28 I HA 0.815 4.985 4.170 -0.000 0.000 0.312 28 I C 1.190 177.398 176.117 0.151 0.000 1.095 28 I CA -0.648 60.754 61.300 0.170 0.000 1.000 28 I CB 1.863 39.983 38.000 0.200 0.000 1.229 28 I HN 0.189 nan 8.210 nan 0.000 0.454 29 G N 1.997 110.880 108.800 0.138 0.000 2.578 29 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.275 29 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.275 29 G C -0.954 174.047 174.900 0.167 0.000 1.271 29 G CA 0.912 46.042 45.100 0.051 0.000 0.941 29 G HN 2.017 nan 8.290 nan 0.000 0.564 30 Y N -4.409 115.960 120.300 0.115 0.000 2.810 30 Y HA 0.626 5.176 4.550 -0.000 0.000 0.355 30 Y C -0.616 175.342 175.900 0.095 0.000 1.211 30 Y CA -1.561 56.596 58.100 0.094 0.000 1.112 30 Y CB 0.168 38.673 38.460 0.075 0.000 1.383 30 Y HN 0.773 nan 8.280 nan 0.000 0.458 31 L N 2.314 123.750 121.223 0.355 0.000 2.375 31 L HA 0.571 4.911 4.340 -0.000 0.000 0.271 31 L C 0.859 177.926 176.870 0.328 0.000 1.107 31 L CA 0.286 55.269 54.840 0.238 0.000 0.806 31 L CB 1.562 43.720 42.059 0.164 0.000 1.146 31 L HN 0.987 nan 8.230 nan 0.000 0.447 32 S N 0.211 116.034 115.700 0.205 0.000 2.979 32 S HA 0.327 4.797 4.470 -0.000 0.000 0.243 32 S C 0.681 175.348 174.600 0.113 0.000 1.036 32 S CA 0.358 58.677 58.200 0.198 0.000 0.846 32 S CB 0.708 64.009 63.200 0.168 0.000 0.806 32 S HN 0.753 nan 8.310 nan 0.000 0.568 33 G N 0.769 109.617 108.800 0.080 0.000 3.627 33 G HA2 0.443 4.403 3.960 -0.000 0.000 0.295 33 G HA3 0.443 4.403 3.960 -0.000 0.000 0.295 33 G C -0.566 174.358 174.900 0.042 0.000 2.784 33 G CA 0.011 45.145 45.100 0.056 0.000 0.644 33 G HN 0.280 nan 8.290 nan 0.000 0.341 34 D N -0.073 120.354 120.400 0.045 0.000 2.911 34 D HA -0.203 4.437 4.640 -0.000 0.000 0.227 34 D C 0.111 176.424 176.300 0.023 0.000 1.164 34 D CA 1.980 56.002 54.000 0.035 0.000 0.782 34 D CB -1.162 39.654 40.800 0.028 0.000 1.094 34 D HN 0.679 nan 8.370 nan 0.000 0.425 35 N N -0.797 117.917 118.700 0.023 0.000 2.324 35 N HA 0.429 5.169 4.740 -0.000 0.000 0.285 35 N C -1.681 173.825 175.510 -0.006 0.000 1.076 35 N CA -0.894 52.147 53.050 -0.015 0.000 0.864 35 N CB 0.892 39.366 38.487 -0.021 0.000 1.632 35 N HN 0.026 nan 8.380 nan 0.000 0.478 36 L N 4.392 125.589 121.223 -0.043 0.000 2.292 36 L HA 0.546 4.886 4.340 -0.000 0.000 0.284 36 L C -1.083 175.797 176.870 0.016 0.000 1.065 36 L CA -0.362 54.494 54.840 0.027 0.000 0.806 36 L CB 0.768 42.919 42.059 0.152 0.000 1.175 36 L HN 0.441 nan 8.230 nan 0.000 0.431 37 I N 6.463 126.946 120.570 -0.144 0.000 2.339 37 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 37 I C -0.541 175.417 176.117 -0.265 0.000 0.994 37 I CA -0.547 60.590 61.300 -0.273 0.000 1.191 37 I CB 1.246 38.843 38.000 -0.671 0.000 1.343 37 I HN 0.444 nan 8.210 nan 0.000 0.458 38 L N 5.543 126.750 121.223 -0.028 0.000 2.371 38 L HA 0.440 4.780 4.340 -0.000 0.000 0.262 38 L C -0.296 176.586 176.870 0.019 0.000 1.006 38 L CA -0.588 54.242 54.840 -0.017 0.000 0.818 38 L CB 1.978 44.012 42.059 -0.042 0.000 1.354 38 L HN 0.612 nan 8.230 nan 0.000 0.415 39 D N 1.165 121.585 120.400 0.034 0.000 2.387 39 D HA 0.402 5.042 4.640 -0.000 0.000 0.251 39 D C -2.192 174.128 176.300 0.033 0.000 1.141 39 D CA -1.620 52.416 54.000 0.061 0.000 0.987 39 D CB 0.517 41.377 40.800 0.099 0.000 1.116 39 D HN 0.197 nan 8.370 nan 0.000 0.491 40 P HA -0.229 nan 4.420 nan 0.000 0.214 40 P C 0.978 178.196 177.300 -0.137 0.000 1.169 40 P CA 1.691 64.725 63.100 -0.111 0.000 0.908 40 P CB -0.205 31.354 31.700 -0.235 0.000 0.791 41 Y N 0.099 120.310 120.300 -0.149 0.000 2.114 41 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 41 Y C 2.409 178.216 175.900 -0.156 0.000 1.165 41 Y CA 1.524 59.459 58.100 -0.275 0.000 1.148 41 Y CB -1.210 36.657 38.460 -0.989 0.000 0.972 41 Y HN 0.117 nan 8.280 nan 0.000 0.504 42 E N -1.367 118.825 120.200 -0.013 0.000 2.106 42 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 42 E C 2.303 178.981 176.600 0.129 0.000 0.984 42 E CA 1.170 57.659 56.400 0.149 0.000 0.806 42 E CB -0.478 29.284 29.700 0.104 0.000 0.750 42 E HN 0.430 nan 8.360 nan 0.000 0.458 43 c N 0.710 119.313 118.600 0.004 0.000 2.436 43 c HA -0.100 4.470 4.570 -0.000 0.000 0.277 43 c C 2.564 176.636 174.090 -0.030 0.000 1.241 43 c CA 0.642 56.894 56.329 -0.129 0.000 1.721 43 c CB -0.862 41.601 42.510 -0.079 0.000 2.043 43 c HN 0.386 nan 8.230 nan 0.000 0.472 44 L N -0.765 120.512 121.223 0.091 0.000 2.093 44 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 44 L C 2.467 179.516 176.870 0.297 0.000 1.085 44 L CA 1.728 56.610 54.840 0.070 0.000 0.755 44 L CB -0.927 41.147 42.059 0.025 0.000 0.904 44 L HN 0.415 nan 8.230 nan 0.000 0.435 45 Y N 0.828 121.400 120.300 0.452 0.000 2.114 45 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 45 Y C 2.269 178.290 175.900 0.202 0.000 1.165 45 Y CA 1.646 60.070 58.100 0.539 0.000 1.148 45 Y CB -0.207 38.561 38.460 0.513 0.000 0.972 45 Y HN 0.015 nan 8.280 nan 0.000 0.504 46 L N -1.706 119.494 121.223 -0.039 0.000 2.095 46 L HA -0.175 4.165 4.340 -0.000 0.000 0.204 46 L C 2.288 178.984 176.870 -0.291 0.000 1.080 46 L CA 1.263 55.910 54.840 -0.321 0.000 0.759 46 L CB -0.965 40.912 42.059 -0.302 0.000 0.914 46 L HN 0.267 nan 8.230 nan 0.000 0.439 47 Y N 1.115 121.182 120.300 -0.388 0.000 2.014 47 Y HA -0.358 4.192 4.550 -0.000 0.000 0.272 47 Y C 2.311 177.970 175.900 -0.402 0.000 1.164 47 Y CA 1.808 59.614 58.100 -0.491 0.000 1.114 47 Y CB -0.727 37.377 38.460 -0.595 0.000 0.961 47 Y HN -0.009 nan 8.280 nan 0.000 0.489 48 F N 0.514 120.346 119.950 -0.197 0.000 2.307 48 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 48 F C 2.196 177.807 175.800 -0.314 0.000 1.076 48 F CA 1.453 59.290 58.000 -0.271 0.000 1.383 48 F CB -0.575 38.402 39.000 -0.038 0.000 1.055 48 F HN 0.042 nan 8.300 nan 0.000 0.526 49 K N -0.093 120.178 120.400 -0.214 0.000 2.366 49 K HA 0.131 4.451 4.320 -0.000 0.000 0.198 49 K C 1.611 178.070 176.600 -0.235 0.000 1.044 49 K CA 0.887 57.008 56.287 -0.276 0.000 0.973 49 K CB -0.649 31.550 32.500 -0.501 0.000 0.767 49 K HN 0.316 nan 8.250 nan 0.000 0.475 50 G N 2.221 110.840 108.800 -0.302 0.000 2.160 50 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 50 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 50 G C 0.590 175.385 174.900 -0.176 0.000 1.022 50 G CA 0.316 45.254 45.100 -0.270 0.000 0.741 50 G HN 0.206 nan 8.290 nan 0.000 0.508 51 R N -0.588 119.799 120.500 -0.188 0.000 2.308 51 R HA 0.398 4.738 4.340 -0.000 0.000 0.202 51 R C 1.411 177.678 176.300 -0.055 0.000 0.898 51 R CA 1.128 57.179 56.100 -0.082 0.000 1.046 51 R CB 0.065 30.306 30.300 -0.099 0.000 1.026 51 R HN 0.915 nan 8.270 nan 0.000 0.512 52 I N -2.622 117.863 120.570 -0.140 0.000 3.191 52 I HA 0.603 4.773 4.170 -0.000 0.000 0.313 52 I C -0.732 175.284 176.117 -0.169 0.000 1.193 52 I CA -1.079 60.161 61.300 -0.101 0.000 0.968 52 I CB 2.569 40.441 38.000 -0.214 0.000 1.262 52 I HN -0.081 nan 8.210 nan 0.000 0.456 53 S N 1.337 116.959 115.700 -0.131 0.000 2.661 53 S HA 0.740 5.210 4.470 -0.000 0.000 0.285 53 S C -1.296 173.123 174.600 -0.301 0.000 1.138 53 S CA -0.635 57.475 58.200 -0.150 0.000 0.855 53 S CB 1.628 64.864 63.200 0.060 0.000 1.136 53 S HN 0.498 nan 8.310 nan 0.000 0.484 54 F N 1.708 121.684 119.950 0.045 0.000 2.420 54 F HA 0.507 5.034 4.527 -0.000 0.000 0.342 54 F C 1.813 177.589 175.800 -0.039 0.000 1.113 54 F CA -0.832 57.142 58.000 -0.044 0.000 1.059 54 F CB 1.706 40.670 39.000 -0.060 0.000 1.128 54 F HN 0.861 nan 8.300 nan 0.000 0.475 55 Q N 2.093 121.903 119.800 0.017 0.000 2.096 55 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 55 Q C 0.798 176.902 176.000 0.174 0.000 0.982 55 Q CA 1.530 57.401 55.803 0.114 0.000 0.850 55 Q CB 0.054 28.793 28.738 0.002 0.000 0.901 55 Q HN 0.799 nan 8.270 nan 0.000 0.422 56 N N -1.123 117.662 118.700 0.142 0.000 2.327 56 N HA -0.023 4.717 4.740 -0.000 0.000 0.285 56 N C 0.399 175.969 175.510 0.100 0.000 1.299 56 N CA 1.023 54.132 53.050 0.099 0.000 0.944 56 N CB 0.676 39.199 38.487 0.060 0.000 1.067 56 N HN 0.136 nan 8.380 nan 0.000 0.514 57 S N -2.650 113.076 115.700 0.044 0.000 2.800 57 S HA 0.263 4.733 4.470 -0.000 0.000 0.266 57 S C -0.660 173.934 174.600 -0.010 0.000 1.029 57 S CA -0.471 57.753 58.200 0.041 0.000 1.302 57 S CB 0.100 63.330 63.200 0.050 0.000 1.212 57 S HN 0.468 nan 8.310 nan 0.000 0.683 58 D N 1.446 121.814 120.400 -0.054 0.000 2.469 58 D HA 0.377 5.017 4.640 -0.000 0.000 0.213 58 D C 1.382 177.558 176.300 -0.207 0.000 1.135 58 D CA 0.168 54.115 54.000 -0.087 0.000 0.834 58 D CB 0.560 41.333 40.800 -0.045 0.000 1.009 58 D HN 0.294 nan 8.370 nan 0.000 0.507 59 S N 0.558 116.053 115.700 -0.342 0.000 2.345 59 S HA -0.117 4.353 4.470 -0.000 0.000 0.220 59 S C 1.631 175.596 174.600 -1.058 0.000 1.031 59 S CA 0.494 58.237 58.200 -0.761 0.000 0.996 59 S CB -0.319 62.298 63.200 -0.971 0.000 0.882 59 S HN 0.331 nan 8.310 nan 0.000 0.445 60 F N 2.893 122.081 119.950 -1.271 0.000 2.043 60 F HA -0.247 4.280 4.527 -0.000 0.000 0.297 60 F C 2.392 177.873 175.800 -0.532 0.000 1.118 60 F CA 2.087 59.503 58.000 -0.974 0.000 1.202 60 F CB -0.658 37.892 39.000 -0.750 0.000 0.965 60 F HN 0.002 nan 8.300 nan 0.000 0.482 61 R N 0.497 120.610 120.500 -0.645 0.000 2.083 61 R HA -0.222 4.118 4.340 -0.000 0.000 0.237 61 R C 2.456 178.515 176.300 -0.401 0.000 1.137 61 R CA 2.080 57.849 56.100 -0.552 0.000 0.951 61 R CB -0.941 29.219 30.300 -0.233 0.000 0.851 61 R HN 0.590 nan 8.270 nan 0.000 0.434 62 D N -0.206 119.981 120.400 -0.355 0.000 2.144 62 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 62 D C 1.802 177.910 176.300 -0.320 0.000 0.984 62 D CA 0.995 54.836 54.000 -0.265 0.000 0.834 62 D CB 0.148 40.843 40.800 -0.175 0.000 0.955 62 D HN 0.181 nan 8.370 nan 0.000 0.465 63 L N 0.091 121.014 121.223 -0.500 0.000 2.017 63 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 63 L C 2.253 178.930 176.870 -0.321 0.000 1.073 63 L CA 1.229 55.802 54.840 -0.446 0.000 0.745 63 L CB -1.070 40.659 42.059 -0.549 0.000 0.894 63 L HN 0.051 nan 8.230 nan 0.000 0.432 64 F N -0.184 119.429 119.950 -0.562 0.000 2.604 64 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 64 F C 2.081 177.711 175.800 -0.283 0.000 1.131 64 F CA 0.903 58.633 58.000 -0.449 0.000 1.457 64 F CB -0.134 38.487 39.000 -0.631 0.000 1.095 64 F HN 0.210 nan 8.300 nan 0.000 0.574 65 D N -1.216 119.056 120.400 -0.213 0.000 2.216 65 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 65 D C 2.404 178.597 176.300 -0.179 0.000 0.960 65 D CA 1.764 55.658 54.000 -0.177 0.000 0.861 65 D CB -0.376 40.347 40.800 -0.128 0.000 0.985 65 D HN 0.315 nan 8.370 nan 0.000 0.493 66 T N -1.008 113.435 114.554 -0.185 0.000 2.812 66 T HA -0.012 4.338 4.350 -0.000 0.000 0.264 66 T C 1.269 175.854 174.700 -0.192 0.000 1.042 66 T CA 0.327 62.336 62.100 -0.151 0.000 1.140 66 T CB -0.403 68.390 68.868 -0.126 0.000 0.870 66 T HN -0.176 nan 8.240 nan 0.000 0.445 67 V N 2.778 122.510 119.914 -0.303 0.000 2.546 67 V HA 0.342 4.462 4.120 -0.000 0.000 0.284 67 V C 0.625 176.493 176.094 -0.377 0.000 1.050 67 V CA -0.607 61.455 62.300 -0.397 0.000 0.981 67 V CB 1.264 32.704 31.823 -0.639 0.000 0.990 67 V HN 0.523 nan 8.190 nan 0.000 0.474 68 T N 3.839 118.248 114.554 -0.242 0.000 2.824 68 T HA 0.234 4.584 4.350 -0.000 0.000 0.277 68 T C 0.652 175.184 174.700 -0.280 0.000 0.975 68 T CA -0.168 61.800 62.100 -0.220 0.000 0.966 68 T CB 0.826 69.659 68.868 -0.058 0.000 1.054 68 T HN 0.535 nan 8.240 nan 0.000 0.533 69 F N 1.296 121.045 119.950 -0.335 0.000 2.084 69 F HA -0.096 4.431 4.527 -0.000 0.000 0.296 69 F C 1.951 177.791 175.800 0.067 0.000 1.111 69 F CA 1.636 59.533 58.000 -0.172 0.000 1.224 69 F CB -0.482 38.536 39.000 0.030 0.000 0.991 69 F HN 0.487 nan 8.300 nan 0.000 0.471 70 D N 0.542 120.981 120.400 0.065 0.000 2.127 70 D HA -0.232 4.408 4.640 -0.000 0.000 0.190 70 D C 2.359 178.652 176.300 -0.012 0.000 1.000 70 D CA 1.884 55.911 54.000 0.045 0.000 0.839 70 D CB -0.569 40.326 40.800 0.158 0.000 0.955 70 D HN 0.379 nan 8.370 nan 0.000 0.446 71 R N -0.583 119.928 120.500 0.019 0.000 2.096 71 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 71 R C 2.417 178.778 176.300 0.101 0.000 1.127 71 R CA 0.840 56.965 56.100 0.043 0.000 0.968 71 R CB -0.544 29.851 30.300 0.158 0.000 0.861 71 R HN 0.320 nan 8.270 nan 0.000 0.440 72 Y N 1.693 122.008 120.300 0.026 0.000 2.163 72 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 72 Y C 2.199 178.136 175.900 0.062 0.000 1.136 72 Y CA 1.164 59.344 58.100 0.132 0.000 1.147 72 Y CB -0.320 38.183 38.460 0.072 0.000 0.987 72 Y HN -0.264 nan 8.280 nan 0.000 0.509 73 V N 0.713 120.477 119.914 -0.251 0.000 2.332 73 V HA -0.372 3.748 4.120 -0.000 0.000 0.248 73 V C 2.709 178.555 176.094 -0.415 0.000 1.055 73 V CA 1.888 63.994 62.300 -0.323 0.000 1.038 73 V CB -1.692 29.942 31.823 -0.316 0.000 0.651 73 V HN 0.586 nan 8.190 nan 0.000 0.450 74 A N -0.822 121.653 122.820 -0.576 0.000 1.865 74 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 74 A C 2.174 179.366 177.584 -0.652 0.000 1.191 74 A CA 2.361 53.784 52.037 -1.024 0.000 0.623 74 A CB -0.889 17.404 19.000 -1.178 0.000 0.826 74 A HN 0.660 nan 8.150 nan 0.000 0.444 75 Y N 0.309 120.262 120.300 -0.577 0.000 2.145 75 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 75 Y C 2.422 178.012 175.900 -0.516 0.000 1.145 75 Y CA 2.400 60.196 58.100 -0.508 0.000 1.148 75 Y CB -0.286 37.954 38.460 -0.367 0.000 0.981 75 Y HN 0.509 nan 8.280 nan 0.000 0.507 76 E N -0.100 119.774 120.200 -0.542 0.000 2.077 76 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 76 E C 2.049 178.453 176.600 -0.326 0.000 0.989 76 E CA 1.508 57.671 56.400 -0.395 0.000 0.800 76 E CB -0.134 29.376 29.700 -0.317 0.000 0.746 76 E HN 0.482 nan 8.360 nan 0.000 0.452 77 I N 1.063 121.425 120.570 -0.347 0.000 2.142 77 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 77 I C 2.521 178.407 176.117 -0.385 0.000 1.078 77 I CA 1.144 62.274 61.300 -0.282 0.000 1.343 77 I CB -1.145 36.719 38.000 -0.227 0.000 1.046 77 I HN 0.272 nan 8.210 nan 0.000 0.405 78 L N 0.091 121.016 121.223 -0.497 0.000 2.042 78 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 78 L C 2.627 179.172 176.870 -0.540 0.000 1.076 78 L CA 1.198 55.727 54.840 -0.519 0.000 0.749 78 L CB -0.738 41.011 42.059 -0.516 0.000 0.893 78 L HN 0.165 nan 8.230 nan 0.000 0.432 79 K N 0.305 120.310 120.400 -0.658 0.000 2.057 79 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 79 K C 1.873 178.274 176.600 -0.332 0.000 1.049 79 K CA 1.274 57.175 56.287 -0.643 0.000 0.931 79 K CB -0.452 31.324 32.500 -1.205 0.000 0.714 79 K HN 0.327 nan 8.250 nan 0.000 0.440 80 N N 0.746 119.308 118.700 -0.229 0.000 2.309 80 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 80 N C 1.464 176.860 175.510 -0.191 0.000 1.018 80 N CA 0.622 53.621 53.050 -0.086 0.000 0.876 80 N CB 0.020 38.487 38.487 -0.033 0.000 0.972 80 N HN 0.046 nan 8.380 nan 0.000 0.434 81 K N 0.144 120.316 120.400 -0.380 0.000 2.362 81 K HA -0.003 4.317 4.320 -0.000 0.000 0.200 81 K C 1.052 177.368 176.600 -0.473 0.000 1.046 81 K CA 0.653 56.618 56.287 -0.537 0.000 0.952 81 K CB -0.144 31.741 32.500 -1.025 0.000 0.753 81 K HN 0.375 nan 8.250 nan 0.000 0.466 82 G N -0.031 108.574 108.800 -0.325 0.000 2.213 82 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.226 82 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.226 82 G C 0.313 175.228 174.900 0.026 0.000 0.992 82 G CA -0.008 45.024 45.100 -0.114 0.000 0.632 82 G HN 0.328 nan 8.290 nan 0.000 0.511 83 Y N 0.470 120.749 120.300 -0.036 0.000 2.394 83 Y HA 0.426 4.976 4.550 -0.000 0.000 0.351 83 Y C 1.454 177.337 175.900 -0.028 0.000 1.272 83 Y CA -0.448 57.658 58.100 0.009 0.000 1.508 83 Y CB 0.387 38.907 38.460 0.100 0.000 1.369 83 Y HN 0.035 nan 8.280 nan 0.000 0.639 84 R N 0.690 121.310 120.500 0.200 0.000 2.312 84 R HA 0.521 4.861 4.340 -0.000 0.000 0.311 84 R C -1.534 174.842 176.300 0.126 0.000 1.004 84 R CA -0.503 55.660 56.100 0.106 0.000 0.902 84 R CB 1.256 31.608 30.300 0.087 0.000 1.073 84 R HN 0.356 nan 8.270 nan 0.000 0.457 85 V N 3.883 123.835 119.914 0.063 0.000 2.656 85 V HA 0.434 4.554 4.120 -0.000 0.000 0.307 85 V C -0.704 175.493 176.094 0.173 0.000 1.051 85 V CA -1.062 61.290 62.300 0.085 0.000 0.893 85 V CB 2.093 33.819 31.823 -0.163 0.000 0.999 85 V HN 0.610 nan 8.190 nan 0.000 0.426 86 K N 3.123 123.617 120.400 0.156 0.000 2.559 86 K HA 0.471 4.791 4.320 -0.000 0.000 0.249 86 K C -0.863 175.756 176.600 0.033 0.000 0.958 86 K CA -0.614 55.746 56.287 0.122 0.000 0.901 86 K CB 2.092 34.684 32.500 0.154 0.000 1.124 86 K HN 0.793 nan 8.250 nan 0.000 0.437 87 E N 1.562 121.666 120.200 -0.160 0.000 1.986 87 E HA 0.204 4.554 4.350 -0.000 0.000 0.264 87 E C -0.572 175.870 176.600 -0.264 0.000 1.023 87 E CA -0.445 55.696 56.400 -0.431 0.000 0.834 87 E CB 0.206 29.123 29.700 -1.305 0.000 1.111 87 E HN 0.296 nan 8.360 nan 0.000 0.417 88 D N 0.761 121.108 120.400 -0.088 0.000 2.277 88 D HA 0.041 4.681 4.640 -0.000 0.000 0.279 88 D C -0.073 176.224 176.300 -0.005 0.000 1.197 88 D CA -0.281 53.725 54.000 0.010 0.000 1.037 88 D CB 0.144 41.003 40.800 0.099 0.000 1.128 88 D HN 0.322 nan 8.370 nan 0.000 0.531 89 S N -0.287 115.427 115.700 0.024 0.000 3.232 89 S HA 0.315 4.785 4.470 -0.000 0.000 0.298 89 S C 1.366 175.961 174.600 -0.009 0.000 1.159 89 S CA -0.142 58.072 58.200 0.024 0.000 1.240 89 S CB -0.959 62.256 63.200 0.026 0.000 1.584 89 S HN 0.815 nan 8.310 nan 0.000 0.558 90 G N 1.376 110.172 108.800 -0.007 0.000 2.216 90 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.269 90 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.269 90 G C -0.034 174.803 174.900 -0.105 0.000 0.981 90 G CA 0.627 45.706 45.100 -0.036 0.000 0.658 90 G HN 0.851 nan 8.290 nan 0.000 0.539 91 L N 1.220 122.361 121.223 -0.136 0.000 2.255 91 L HA 0.706 5.046 4.340 -0.000 0.000 0.289 91 L C 0.127 176.787 176.870 -0.350 0.000 1.046 91 L CA -0.890 53.804 54.840 -0.244 0.000 0.816 91 L CB 0.862 42.792 42.059 -0.216 0.000 1.197 91 L HN 0.159 nan 8.230 nan 0.000 0.427 92 I N 5.597 125.944 120.570 -0.372 0.000 2.336 92 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 92 I C -0.952 175.003 176.117 -0.270 0.000 0.991 92 I CA -0.539 60.581 61.300 -0.300 0.000 1.227 92 I CB 0.899 38.736 38.000 -0.272 0.000 1.366 92 I HN 0.447 nan 8.210 nan 0.000 0.466 93 Y N 6.788 127.150 120.300 0.103 0.000 2.387 93 Y HA 0.657 5.207 4.550 -0.000 0.000 0.336 93 Y C -0.170 175.897 175.900 0.277 0.000 1.067 93 Y CA -0.840 57.356 58.100 0.160 0.000 1.114 93 Y CB 1.497 39.983 38.460 0.043 0.000 1.208 93 Y HN 0.434 nan 8.280 nan 0.000 0.458 94 F N 0.341 120.345 119.950 0.089 0.000 2.713 94 F HA 0.843 5.370 4.527 -0.000 0.000 0.311 94 F C -1.475 174.291 175.800 -0.056 0.000 1.141 94 F CA -1.521 56.483 58.000 0.007 0.000 0.939 94 F CB 1.870 40.858 39.000 -0.020 0.000 1.325 94 F HN 0.431 nan 8.300 nan 0.000 0.453 95 R N 1.592 122.046 120.500 -0.077 0.000 2.626 95 R HA 0.496 4.836 4.340 -0.000 0.000 0.274 95 R C -2.185 174.017 176.300 -0.162 0.000 1.031 95 R CA -1.101 54.854 56.100 -0.242 0.000 0.898 95 R CB 2.417 32.631 30.300 -0.142 0.000 1.222 95 R HN 0.875 nan 8.270 nan 0.000 0.455 96 K N 2.427 122.658 120.400 -0.282 0.000 2.281 96 K HA 0.480 4.800 4.320 -0.000 0.000 0.272 96 K C 0.390 176.976 176.600 -0.024 0.000 1.048 96 K CA -0.024 56.197 56.287 -0.110 0.000 0.898 96 K CB 1.489 33.858 32.500 -0.219 0.000 1.128 96 K HN 0.905 nan 8.250 nan 0.000 0.460 97 G N 3.064 111.887 108.800 0.037 0.000 2.583 97 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.292 97 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.292 97 G C 0.709 175.603 174.900 -0.010 0.000 1.203 97 G CA 0.610 45.722 45.100 0.020 0.000 0.987 97 G HN 0.938 nan 8.290 nan 0.000 0.554 98 T N -0.303 114.241 114.554 -0.017 0.000 3.188 98 T HA 0.440 4.790 4.350 -0.000 0.000 0.250 98 T C 0.701 175.373 174.700 -0.046 0.000 1.077 98 T CA 1.181 63.264 62.100 -0.027 0.000 0.967 98 T CB -0.050 68.807 68.868 -0.018 0.000 1.006 98 T HN 0.710 nan 8.240 nan 0.000 0.552 99 E N 2.067 122.228 120.200 -0.064 0.000 2.371 99 E HA 0.248 4.598 4.350 -0.000 0.000 0.257 99 E C 0.045 176.578 176.600 -0.111 0.000 1.134 99 E CA -0.845 55.503 56.400 -0.086 0.000 0.919 99 E CB 0.724 30.361 29.700 -0.105 0.000 1.025 99 E HN 0.566 nan 8.360 nan 0.000 0.438 100 K N 0.728 121.060 120.400 -0.114 0.000 2.414 100 K HA 0.188 4.508 4.320 -0.000 0.000 0.272 100 K C -2.499 173.991 176.600 -0.183 0.000 0.993 100 K CA -1.219 54.993 56.287 -0.124 0.000 0.964 100 K CB -0.293 32.144 32.500 -0.106 0.000 0.925 100 K HN 0.047 nan 8.250 nan 0.000 0.487 101 P HA 0.069 nan 4.420 nan 0.000 0.271 101 P C -0.926 176.220 177.300 -0.257 0.000 1.233 101 P CA -0.077 62.902 63.100 -0.200 0.000 0.789 101 P CB 0.451 32.079 31.700 -0.120 0.000 0.951 102 L N 0.286 121.285 121.223 -0.374 0.000 2.445 102 L HA 0.371 4.711 4.340 -0.000 0.000 0.262 102 L C -0.083 176.756 176.870 -0.053 0.000 0.974 102 L CA -0.584 54.031 54.840 -0.375 0.000 0.822 102 L CB 2.301 43.867 42.059 -0.822 0.000 1.339 102 L HN 0.238 nan 8.230 nan 0.000 0.409 103 S N 2.795 118.512 115.700 0.028 0.000 2.646 103 S HA 0.708 5.178 4.470 -0.000 0.000 0.276 103 S C -0.981 173.683 174.600 0.106 0.000 1.222 103 S CA -0.447 57.742 58.200 -0.020 0.000 1.014 103 S CB 1.510 64.655 63.200 -0.091 0.000 0.991 103 S HN 0.396 nan 8.310 nan 0.000 0.533 104 L N 2.963 124.159 121.223 -0.047 0.000 2.661 104 L HA 0.411 4.751 4.340 -0.000 0.000 0.263 104 L C -0.937 175.865 176.870 -0.115 0.000 0.956 104 L CA -0.139 54.707 54.840 0.011 0.000 0.918 104 L CB 1.387 43.456 42.059 0.018 0.000 1.280 104 L HN 0.767 nan 8.230 nan 0.000 0.416 105 R N 3.965 124.404 120.500 -0.102 0.000 2.265 105 R HA 0.649 4.989 4.340 -0.000 0.000 0.319 105 R C -1.126 175.187 176.300 0.023 0.000 1.006 105 R CA -0.523 55.530 56.100 -0.078 0.000 0.880 105 R CB 1.538 31.787 30.300 -0.084 0.000 1.077 105 R HN 0.488 nan 8.270 nan 0.000 0.454 106 V N 6.401 126.318 119.914 0.006 0.000 2.470 106 V HA 0.172 4.292 4.120 -0.000 0.000 0.276 106 V C 0.372 176.450 176.094 -0.026 0.000 1.040 106 V CA 0.064 62.414 62.300 0.083 0.000 1.008 106 V CB 1.080 32.942 31.823 0.064 0.000 0.990 106 V HN 0.710 nan 8.190 nan 0.000 0.477 107 M N 5.094 124.620 119.600 -0.123 0.000 2.294 107 M HA 0.486 4.966 4.480 -0.000 0.000 0.335 107 M C -0.280 175.834 176.300 -0.310 0.000 1.079 107 M CA -0.904 54.130 55.300 -0.443 0.000 0.982 107 M CB 1.602 33.452 32.600 -1.250 0.000 1.651 107 M HN 0.634 nan 8.290 nan 0.000 0.437 108 R N 2.337 122.730 120.500 -0.178 0.000 2.357 108 R HA 0.209 4.549 4.340 -0.000 0.000 0.296 108 R C 0.856 177.233 176.300 0.128 0.000 1.052 108 R CA 0.219 56.334 56.100 0.025 0.000 0.988 108 R CB 0.496 30.844 30.300 0.079 0.000 1.025 108 R HN 0.549 nan 8.270 nan 0.000 0.469 109 E N 3.146 123.532 120.200 0.310 0.000 2.233 109 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 109 E C 0.299 177.158 176.600 0.432 0.000 1.004 109 E CA 1.628 58.316 56.400 0.480 0.000 0.819 109 E CB -0.145 29.793 29.700 0.397 0.000 0.738 109 E HN 0.652 nan 8.360 nan 0.000 0.478 110 Y N 0.739 121.202 120.300 0.271 0.000 2.468 110 Y HA 0.083 4.633 4.550 -0.000 0.000 0.268 110 Y C 0.260 176.265 175.900 0.174 0.000 1.177 110 Y CA -0.590 57.673 58.100 0.271 0.000 1.265 110 Y CB 0.348 38.914 38.460 0.177 0.000 1.103 110 Y HN -0.177 nan 8.280 nan 0.000 0.522 111 D N 0.820 121.352 120.400 0.219 0.000 2.390 111 D HA -0.029 4.611 4.640 -0.000 0.000 0.236 111 D C 0.304 176.654 176.300 0.083 0.000 1.189 111 D CA 0.190 54.250 54.000 0.101 0.000 0.887 111 D CB 0.555 41.337 40.800 -0.030 0.000 1.198 111 D HN 0.069 nan 8.370 nan 0.000 0.444 112 R N 1.515 122.040 120.500 0.042 0.000 2.196 112 R HA 0.361 4.701 4.340 -0.000 0.000 0.340 112 R C -0.728 175.571 176.300 -0.003 0.000 1.043 112 R CA -0.628 55.481 56.100 0.014 0.000 0.883 112 R CB 0.168 30.479 30.300 0.018 0.000 1.078 112 R HN 0.314 nan 8.270 nan 0.000 0.462 113 I N 2.610 123.169 120.570 -0.018 0.000 2.460 113 I HA 0.259 4.429 4.170 -0.000 0.000 0.298 113 I C -0.826 175.250 176.117 -0.069 0.000 0.989 113 I CA -0.217 61.065 61.300 -0.029 0.000 1.173 113 I CB 1.748 39.763 38.000 0.024 0.000 1.338 113 I HN 0.635 nan 8.210 nan 0.000 0.456 114 Q N 4.866 124.631 119.800 -0.058 0.000 2.394 114 Q HA 0.249 4.589 4.340 -0.000 0.000 0.273 114 Q C -0.319 175.659 176.000 -0.036 0.000 1.089 114 Q CA -0.659 55.129 55.803 -0.025 0.000 0.812 114 Q CB 1.667 30.413 28.738 0.013 0.000 1.353 114 Q HN 0.688 nan 8.270 nan 0.000 0.438 115 F N 2.074 121.960 119.950 -0.108 0.000 2.095 115 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 115 F C 1.895 177.593 175.800 -0.170 0.000 1.104 115 F CA 2.383 60.302 58.000 -0.134 0.000 1.232 115 F CB 0.073 39.013 39.000 -0.100 0.000 0.987 115 F HN 0.644 nan 8.300 nan 0.000 0.475 116 S N 0.169 115.898 115.700 0.049 0.000 2.423 116 S HA -0.242 4.228 4.470 -0.000 0.000 0.238 116 S C 1.554 176.059 174.600 -0.158 0.000 1.028 116 S CA 1.491 59.665 58.200 -0.042 0.000 1.000 116 S CB -0.512 62.798 63.200 0.185 0.000 0.797 116 S HN 0.516 nan 8.310 nan 0.000 0.487 117 D N 1.499 121.818 120.400 -0.135 0.000 2.103 117 D HA 0.027 4.667 4.640 -0.000 0.000 0.199 117 D C 1.943 178.158 176.300 -0.142 0.000 0.978 117 D CA 0.734 54.677 54.000 -0.096 0.000 0.829 117 D CB -0.378 40.392 40.800 -0.050 0.000 0.981 117 D HN 0.337 nan 8.370 nan 0.000 0.464 118 L N 0.672 121.725 121.223 -0.283 0.000 2.187 118 L HA -0.139 4.201 4.340 -0.000 0.000 0.213 118 L C 2.430 179.107 176.870 -0.321 0.000 1.100 118 L CA 0.551 55.217 54.840 -0.290 0.000 0.765 118 L CB -0.292 41.471 42.059 -0.493 0.000 0.904 118 L HN -0.064 nan 8.230 nan 0.000 0.437 119 V N -0.587 119.044 119.914 -0.472 0.000 2.341 119 V HA -0.127 3.993 4.120 -0.000 0.000 0.240 119 V C 2.267 178.244 176.094 -0.195 0.000 1.035 119 V CA 1.250 63.317 62.300 -0.387 0.000 1.033 119 V CB -0.143 31.308 31.823 -0.619 0.000 0.678 119 V HN 0.347 nan 8.190 nan 0.000 0.464 120 E N 0.200 120.302 120.200 -0.164 0.000 2.077 120 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 120 E C 0.761 177.344 176.600 -0.028 0.000 0.989 120 E CA 0.343 56.716 56.400 -0.044 0.000 0.800 120 E CB -0.135 29.569 29.700 0.007 0.000 0.746 120 E HN 0.446 nan 8.360 nan 0.000 0.452 121 N N 2.170 120.850 118.700 -0.032 0.000 2.414 121 N HA -0.049 4.691 4.740 -0.000 0.000 0.268 121 N C -1.682 173.800 175.510 -0.046 0.000 1.286 121 N CA -0.133 52.906 53.050 -0.019 0.000 0.896 121 N CB 0.907 39.411 38.487 0.028 0.000 1.093 121 N HN 0.140 nan 8.380 nan 0.000 0.480 122 P HA -0.005 nan 4.420 nan 0.000 0.249 122 P C 0.525 177.765 177.300 -0.100 0.000 1.229 122 P CA 0.091 63.157 63.100 -0.057 0.000 0.788 122 P CB 0.541 32.226 31.700 -0.025 0.000 1.072 123 V N 1.988 121.814 119.914 -0.146 0.000 2.655 123 V HA -0.038 4.082 4.120 -0.000 0.000 0.300 123 V C 1.384 177.289 176.094 -0.314 0.000 1.044 123 V CA 0.630 62.791 62.300 -0.231 0.000 1.095 123 V CB 0.378 32.001 31.823 -0.333 0.000 0.952 123 V HN -0.013 nan 8.190 nan 0.000 0.485 124 D N 4.148 124.355 120.400 -0.322 0.000 2.123 124 D HA -0.007 4.633 4.640 -0.000 0.000 0.200 124 D C -0.227 175.643 176.300 -0.716 0.000 0.976 124 D CA 1.734 55.407 54.000 -0.544 0.000 0.831 124 D CB 0.106 40.527 40.800 -0.631 0.000 0.974 124 D HN 0.601 nan 8.370 nan 0.000 0.469 125 Y N -1.721 118.493 120.300 -0.143 0.000 2.576 125 Y HA 0.414 4.964 4.550 -0.000 0.000 0.346 125 Y C -0.857 174.915 175.900 -0.214 0.000 1.018 125 Y CA -1.179 56.876 58.100 -0.076 0.000 1.050 125 Y CB 1.173 39.693 38.460 0.100 0.000 1.280 125 Y HN -0.257 nan 8.280 nan 0.000 0.474 126 Y N 1.371 121.903 120.300 0.386 0.000 2.341 126 Y HA 0.467 5.017 4.550 -0.000 0.000 0.338 126 Y C -0.896 175.209 175.900 0.341 0.000 0.965 126 Y CA -1.143 57.128 58.100 0.285 0.000 1.108 126 Y CB 1.463 40.133 38.460 0.349 0.000 1.180 126 Y HN 0.522 nan 8.280 nan 0.000 0.458 127 F N 1.987 122.058 119.950 0.202 0.000 2.480 127 F HA 0.756 5.283 4.527 -0.000 0.000 0.329 127 F C -0.396 175.476 175.800 0.119 0.000 1.091 127 F CA -0.240 57.829 58.000 0.115 0.000 0.972 127 F CB 1.511 40.502 39.000 -0.016 0.000 1.150 127 F HN 0.378 nan 8.300 nan 0.000 0.467 128 T N 4.842 118.968 114.554 -0.713 0.000 2.993 128 T HA 0.455 4.805 4.350 -0.000 0.000 0.312 128 T C -1.819 172.516 174.700 -0.608 0.000 1.115 128 T CA -0.580 61.315 62.100 -0.341 0.000 1.027 128 T CB 1.747 70.729 68.868 0.191 0.000 1.116 128 T HN 0.516 nan 8.240 nan 0.000 0.464 129 V N 4.738 124.548 119.914 -0.174 0.000 2.409 129 V HA 0.513 4.633 4.120 -0.000 0.000 0.290 129 V C -0.671 175.492 176.094 0.114 0.000 1.017 129 V CA -0.884 61.398 62.300 -0.029 0.000 0.841 129 V CB 1.122 33.040 31.823 0.158 0.000 1.003 129 V HN 1.011 nan 8.190 nan 0.000 0.426 130 D N 4.400 124.861 120.400 0.101 0.000 2.372 130 D HA 0.007 4.647 4.640 -0.000 0.000 0.243 130 D C 1.044 177.440 176.300 0.161 0.000 1.297 130 D CA 0.274 54.355 54.000 0.135 0.000 0.958 130 D CB 0.526 41.388 40.800 0.102 0.000 1.114 130 D HN 0.760 nan 8.370 nan 0.000 0.496 131 E N -1.504 118.774 120.200 0.130 0.000 2.515 131 E HA -0.199 4.151 4.350 -0.000 0.000 0.201 131 E C 0.880 177.531 176.600 0.086 0.000 1.071 131 E CA 0.696 57.158 56.400 0.103 0.000 0.880 131 E CB -0.281 29.462 29.700 0.071 0.000 0.828 131 E HN 0.666 nan 8.360 nan 0.000 0.540 132 E N -0.259 120.000 120.200 0.099 0.000 2.548 132 E HA 0.137 4.487 4.350 -0.000 0.000 0.206 132 E C 0.769 177.440 176.600 0.119 0.000 1.005 132 E CA 0.326 56.776 56.400 0.084 0.000 0.951 132 E CB 0.256 29.993 29.700 0.061 0.000 1.035 132 E HN 0.402 nan 8.360 nan 0.000 0.470 133 G N 1.369 110.284 108.800 0.191 0.000 2.205 133 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.261 133 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.261 133 G C -0.160 174.834 174.900 0.157 0.000 0.980 133 G CA 0.322 45.575 45.100 0.254 0.000 0.632 133 G HN 0.365 nan 8.290 nan 0.000 0.533 134 D N 2.782 123.242 120.400 0.099 0.000 2.382 134 D HA 0.388 5.028 4.640 -0.000 0.000 0.259 134 D C -1.747 174.547 176.300 -0.009 0.000 1.224 134 D CA -0.496 53.530 54.000 0.044 0.000 0.894 134 D CB 1.402 42.220 40.800 0.029 0.000 1.127 134 D HN 0.298 nan 8.370 nan 0.000 0.487 135 P HA 0.292 nan 4.420 nan 0.000 0.290 135 P C -0.742 176.389 177.300 -0.281 0.000 1.275 135 P CA -0.537 62.435 63.100 -0.212 0.000 0.841 135 P CB 1.592 33.318 31.700 0.043 0.000 1.042 136 T N 1.095 115.342 114.554 -0.512 0.000 3.032 136 T HA 0.320 4.670 4.350 -0.000 0.000 0.312 136 T C -0.512 173.848 174.700 -0.567 0.000 1.078 136 T CA -0.357 61.472 62.100 -0.451 0.000 1.028 136 T CB 1.171 69.809 68.868 -0.383 0.000 1.091 136 T HN 0.074 nan 8.240 nan 0.000 0.457 137 V N 3.705 123.350 119.914 -0.449 0.000 2.483 137 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 137 V C -1.123 174.775 176.094 -0.327 0.000 1.035 137 V CA -0.739 61.415 62.300 -0.244 0.000 0.896 137 V CB 0.969 32.727 31.823 -0.110 0.000 0.986 137 V HN 0.808 nan 8.190 nan 0.000 0.447 138 Y N 1.332 121.812 120.300 0.300 0.000 2.602 138 Y HA 0.728 5.278 4.550 -0.000 0.000 0.342 138 Y C 0.318 176.497 175.900 0.465 0.000 1.029 138 Y CA -0.832 57.478 58.100 0.350 0.000 1.080 138 Y CB 2.364 41.066 38.460 0.403 0.000 1.284 138 Y HN 0.651 nan 8.280 nan 0.000 0.485 139 S N 0.062 116.092 115.700 0.550 0.000 2.572 139 S HA 0.672 5.142 4.470 -0.000 0.000 0.274 139 S C -1.092 173.686 174.600 0.296 0.000 1.150 139 S CA -0.838 57.599 58.200 0.395 0.000 0.944 139 S CB 1.194 64.586 63.200 0.321 0.000 1.071 139 S HN 0.758 nan 8.310 nan 0.000 0.479 140 S N 2.747 118.603 115.700 0.260 0.000 2.475 140 S HA 0.744 5.214 4.470 -0.000 0.000 0.298 140 S C -0.865 173.775 174.600 0.066 0.000 1.119 140 S CA -0.620 57.676 58.200 0.161 0.000 1.085 140 S CB 1.337 64.647 63.200 0.183 0.000 1.028 140 S HN 0.745 nan 8.310 nan 0.000 0.489 141 Q N 1.633 121.452 119.800 0.033 0.000 2.274 141 Q HA 0.322 4.662 4.340 -0.000 0.000 0.268 141 Q C -1.068 174.927 176.000 -0.008 0.000 1.015 141 Q CA -0.302 55.511 55.803 0.017 0.000 0.775 141 Q CB 2.124 30.881 28.738 0.032 0.000 1.256 141 Q HN 0.989 nan 8.270 nan 0.000 0.442 142 E N 3.754 123.948 120.200 -0.011 0.000 2.376 142 E HA 0.230 4.580 4.350 -0.000 0.000 0.266 142 E C -0.700 175.861 176.600 -0.065 0.000 1.009 142 E CA 0.019 56.380 56.400 -0.064 0.000 0.902 142 E CB 0.617 30.289 29.700 -0.048 0.000 0.972 142 E HN 0.578 nan 8.360 nan 0.000 0.439 143 I N 3.942 124.399 120.570 -0.188 0.000 2.910 143 I HA 0.407 4.577 4.170 -0.000 0.000 0.310 143 I C -1.366 174.509 176.117 -0.403 0.000 1.043 143 I CA -1.163 60.057 61.300 -0.133 0.000 1.053 143 I CB 1.040 38.955 38.000 -0.142 0.000 1.242 143 I HN 0.566 nan 8.210 nan 0.000 0.452 144 F N 4.472 124.425 119.950 0.005 0.000 2.691 144 F HA 0.411 4.938 4.527 -0.000 0.000 0.371 144 F C -2.156 173.606 175.800 -0.063 0.000 1.159 144 F CA -1.892 56.110 58.000 0.003 0.000 1.174 144 F CB 0.357 39.383 39.000 0.044 0.000 1.419 144 F HN 0.222 nan 8.300 nan 0.000 0.514 145 P HA 0.145 nan 4.420 nan 0.000 0.258 145 P C 0.201 177.496 177.300 -0.009 0.000 1.172 145 P CA 0.161 63.223 63.100 -0.063 0.000 0.762 145 P CB 0.649 32.170 31.700 -0.298 0.000 0.764 146 G N 2.426 111.239 108.800 0.021 0.000 2.605 146 G HA2 0.559 4.519 3.960 -0.000 0.000 0.304 146 G HA3 0.559 4.519 3.960 -0.000 0.000 0.304 146 G C -0.129 174.746 174.900 -0.041 0.000 1.333 146 G CA -0.550 44.549 45.100 -0.001 0.000 0.973 146 G HN 0.623 nan 8.290 nan 0.000 0.507 147 G N 0.890 109.651 108.800 -0.064 0.000 2.434 147 G HA2 0.517 4.477 3.960 -0.000 0.000 0.330 147 G HA3 0.517 4.477 3.960 -0.000 0.000 0.330 147 G C 0.285 175.150 174.900 -0.059 0.000 1.155 147 G CA -0.878 44.169 45.100 -0.089 0.000 0.917 147 G HN 0.560 nan 8.290 nan 0.000 0.493 148 R N 0.433 120.899 120.500 -0.057 0.000 2.466 148 R HA 0.165 4.505 4.340 -0.000 0.000 0.279 148 R C 0.063 176.353 176.300 -0.017 0.000 0.976 148 R CA -0.379 55.703 56.100 -0.030 0.000 1.081 148 R CB 0.216 30.500 30.300 -0.026 0.000 1.215 148 R HN 0.332 nan 8.270 nan 0.000 0.546 149 N N 1.964 120.643 118.700 -0.034 0.000 2.499 149 N HA 0.127 4.867 4.740 -0.000 0.000 0.281 149 N C -0.147 175.386 175.510 0.038 0.000 1.098 149 N CA -0.308 52.741 53.050 -0.003 0.000 0.979 149 N CB 1.373 39.811 38.487 -0.082 0.000 1.121 149 N HN 0.141 nan 8.380 nan 0.000 0.466 150 L N -0.065 121.213 121.223 0.091 0.000 2.433 150 L HA 0.374 4.714 4.340 -0.000 0.000 0.275 150 L C -0.073 176.882 176.870 0.143 0.000 1.128 150 L CA -0.584 54.318 54.840 0.103 0.000 0.875 150 L CB -0.053 42.072 42.059 0.110 0.000 1.171 150 L HN -0.041 nan 8.230 nan 0.000 0.463 151 V N 3.021 123.004 119.914 0.116 0.000 2.644 151 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 151 V C 0.430 176.607 176.094 0.139 0.000 1.053 151 V CA -0.147 62.242 62.300 0.147 0.000 0.987 151 V CB 1.715 33.606 31.823 0.113 0.000 1.006 151 V HN 0.956 nan 8.190 nan 0.000 0.472 152 S N 4.138 119.933 115.700 0.158 0.000 2.571 152 S HA 0.562 5.032 4.470 -0.000 0.000 0.284 152 S C -2.549 172.119 174.600 0.114 0.000 1.128 152 S CA -0.829 57.442 58.200 0.117 0.000 0.970 152 S CB 2.001 65.263 63.200 0.104 0.000 1.039 152 S HN 0.761 nan 8.310 nan 0.000 0.485 153 P HA 0.271 nan 4.420 nan 0.000 0.269 153 P C -0.985 176.332 177.300 0.028 0.000 1.217 153 P CA -0.254 62.880 63.100 0.057 0.000 0.783 153 P CB 0.624 32.347 31.700 0.038 0.000 0.898 154 V N 0.524 120.422 119.914 -0.027 0.000 2.775 154 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 154 V C -1.178 174.856 176.094 -0.099 0.000 1.226 154 V CA -0.023 62.249 62.300 -0.046 0.000 0.934 154 V CB 1.716 33.531 31.823 -0.014 0.000 1.056 154 V HN 0.846 nan 8.190 nan 0.000 0.436 155 S N 5.339 121.001 115.700 -0.063 0.000 2.383 155 S HA 0.876 5.346 4.470 -0.000 0.000 0.196 155 S C -0.350 174.229 174.600 -0.035 0.000 1.364 155 S CA 0.099 58.260 58.200 -0.066 0.000 1.212 155 S CB 1.137 64.294 63.200 -0.071 0.000 1.171 155 S HN 1.918 nan 8.310 nan 0.000 0.456 156 A N 3.408 126.215 122.820 -0.023 0.000 2.299 156 A HA 1.011 5.331 4.320 -0.000 0.000 0.332 156 A C -2.553 175.035 177.584 0.007 0.000 1.131 156 A CA -2.073 49.961 52.037 -0.004 0.000 0.844 156 A CB 0.339 19.341 19.000 0.003 0.000 1.251 156 A HN 0.582 nan 8.150 nan 0.000 0.486 157 P HA 0.378 nan 4.420 nan 0.000 0.274 157 P C -0.962 176.371 177.300 0.056 0.000 1.237 157 P CA -0.083 63.036 63.100 0.032 0.000 0.793 157 P CB 1.004 32.725 31.700 0.036 0.000 0.977 158 V N 2.342 122.291 119.914 0.058 0.000 2.487 158 V HA 0.227 4.347 4.120 -0.000 0.000 0.298 158 V C 0.235 176.387 176.094 0.097 0.000 1.028 158 V CA -0.874 61.474 62.300 0.079 0.000 0.860 158 V CB 1.976 33.828 31.823 0.048 0.000 0.991 158 V HN 0.439 nan 8.190 nan 0.000 0.427 159 V N 6.923 126.929 119.914 0.153 0.000 2.481 159 V HA 0.608 4.728 4.120 -0.000 0.000 0.286 159 V C -0.078 176.114 176.094 0.165 0.000 1.042 159 V CA -0.433 61.955 62.300 0.146 0.000 0.928 159 V CB 1.467 33.396 31.823 0.175 0.000 0.986 159 V HN 0.915 nan 8.190 nan 0.000 0.462 160 R N 8.207 128.769 120.500 0.104 0.000 2.320 160 R HA 0.678 5.018 4.340 -0.000 0.000 0.319 160 R C -0.437 175.909 176.300 0.077 0.000 0.969 160 R CA -0.297 55.863 56.100 0.100 0.000 0.857 160 R CB 1.414 31.740 30.300 0.045 0.000 1.160 160 R HN 0.906 nan 8.270 nan 0.000 0.491 161 M N -1.610 118.069 119.600 0.130 0.000 2.618 161 M HA 0.579 5.059 4.480 -0.000 0.000 0.281 161 M C 0.447 176.807 176.300 0.100 0.000 1.267 161 M CA -0.584 54.738 55.300 0.037 0.000 0.845 161 M CB 1.984 34.515 32.600 -0.115 0.000 1.732 161 M HN 0.506 nan 8.290 nan 0.000 0.461 162 G N -0.028 108.785 108.800 0.022 0.000 2.269 162 G HA2 0.010 3.970 3.960 -0.000 0.000 0.277 162 G HA3 0.010 3.970 3.960 -0.000 0.000 0.277 162 G C 0.980 175.898 174.900 0.030 0.000 1.008 162 G CA 1.229 46.345 45.100 0.026 0.000 0.774 162 G HN 2.339 nan 8.290 nan 0.000 0.511 163 G N -2.187 106.626 108.800 0.022 0.000 2.225 163 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 163 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 163 G C 0.605 175.478 174.900 -0.045 0.000 0.988 163 G CA 1.144 46.236 45.100 -0.012 0.000 0.625 163 G HN 0.937 nan 8.290 nan 0.000 0.527 164 R N 0.023 120.500 120.500 -0.039 0.000 2.943 164 R HA 0.798 5.138 4.340 -0.000 0.000 0.246 164 R C -0.467 175.689 176.300 -0.239 0.000 1.201 164 R CA -0.467 55.497 56.100 -0.227 0.000 1.056 164 R CB 0.967 30.968 30.300 -0.499 0.000 1.243 164 R HN 0.156 nan 8.270 nan 0.000 0.498 165 S N 0.573 116.007 115.700 -0.444 0.000 2.472 165 S HA 0.701 5.171 4.470 -0.000 0.000 0.303 165 S C -1.013 173.260 174.600 -0.545 0.000 1.099 165 S CA -0.471 57.563 58.200 -0.276 0.000 1.077 165 S CB 0.601 63.704 63.200 -0.162 0.000 1.031 165 S HN 0.280 nan 8.310 nan 0.000 0.487 166 F N 0.504 120.432 119.950 -0.036 0.000 2.588 166 F HA 0.791 5.318 4.527 -0.000 0.000 0.314 166 F C 0.713 176.582 175.800 0.114 0.000 1.069 166 F CA -0.719 57.299 58.000 0.030 0.000 0.931 166 F CB 1.972 40.961 39.000 -0.019 0.000 1.260 166 F HN 0.686 nan 8.300 nan 0.000 0.465 167 G N -0.138 108.868 108.800 0.344 0.000 2.730 167 G HA2 0.668 4.628 3.960 -0.000 0.000 0.289 167 G HA3 0.668 4.628 3.960 -0.000 0.000 0.289 167 G C -1.326 173.719 174.900 0.241 0.000 1.341 167 G CA -0.910 44.329 45.100 0.231 0.000 0.932 167 G HN 0.855 nan 8.290 nan 0.000 0.481 168 A N -0.917 121.977 122.820 0.122 0.000 2.520 168 A HA 0.473 4.793 4.320 -0.000 0.000 0.235 168 A C 1.553 179.161 177.584 0.039 0.000 1.065 168 A CA 0.699 52.760 52.037 0.041 0.000 0.764 168 A CB 0.170 19.174 19.000 0.007 0.000 1.002 168 A HN 1.663 nan 8.150 nan 0.000 0.502 169 G N 0.183 108.979 108.800 -0.006 0.000 3.155 169 G HA2 0.217 4.177 3.960 -0.000 0.000 0.213 169 G HA3 0.217 4.177 3.960 -0.000 0.000 0.213 169 G C 0.203 175.111 174.900 0.013 0.000 1.196 169 G CA 0.844 45.955 45.100 0.019 0.000 0.846 169 G HN 0.871 nan 8.290 nan 0.000 0.516 170 D N -0.491 119.911 120.400 0.004 0.000 2.599 170 D HA 0.122 4.762 4.640 -0.000 0.000 0.249 170 D C 0.700 177.000 176.300 -0.000 0.000 1.313 170 D CA -0.511 53.493 54.000 0.007 0.000 0.815 170 D CB -0.500 40.299 40.800 -0.001 0.000 1.077 170 D HN 0.187 nan 8.370 nan 0.000 0.492 171 L N 0.321 121.532 121.223 -0.019 0.000 2.479 171 L HA 0.198 4.538 4.340 -0.000 0.000 0.248 171 L C 1.088 177.891 176.870 -0.111 0.000 1.205 171 L CA -0.758 54.043 54.840 -0.065 0.000 0.817 171 L CB 0.352 42.359 42.059 -0.087 0.000 1.162 171 L HN -0.108 nan 8.230 nan 0.000 0.486 172 E N 2.025 122.098 120.200 -0.211 0.000 2.900 172 E HA -0.212 4.138 4.350 -0.000 0.000 0.259 172 E C 0.868 177.221 176.600 -0.412 0.000 0.918 172 E CA 0.491 56.689 56.400 -0.337 0.000 0.960 172 E CB 0.312 29.579 29.700 -0.721 0.000 0.908 172 E HN 0.664 nan 8.360 nan 0.000 0.511 173 W N 6.158 127.363 121.300 -0.159 0.000 2.296 173 W HA -0.217 4.443 4.660 -0.000 0.000 0.296 173 W C 1.364 177.866 176.519 -0.029 0.000 1.220 173 W CA 1.285 58.595 57.345 -0.058 0.000 1.223 173 W CB -0.955 28.525 29.460 0.034 0.000 1.139 173 W HN 0.721 nan 8.180 nan 0.000 0.534 174 W N 1.038 121.647 121.300 -1.151 0.000 3.197 174 W HA 0.365 5.025 4.660 -0.000 0.000 0.274 174 W C 0.639 176.883 176.519 -0.458 0.000 1.297 174 W CA -0.678 56.033 57.345 -1.056 0.000 1.662 174 W CB -1.257 27.204 29.460 -1.666 0.000 1.106 174 W HN -0.231 nan 8.180 nan 0.000 0.663 175 I N 2.607 122.665 120.570 -0.853 0.000 2.441 175 I HA 0.476 4.646 4.170 -0.000 0.000 0.287 175 I C 1.032 177.027 176.117 -0.203 0.000 1.049 175 I CA 1.315 62.271 61.300 -0.572 0.000 1.381 175 I CB 0.438 37.970 38.000 -0.781 0.000 1.409 175 I HN 0.293 nan 8.210 nan 0.000 0.523 176 G N 5.316 114.078 108.800 -0.063 0.000 2.598 176 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 176 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 176 G C -0.387 174.523 174.900 0.018 0.000 1.302 176 G CA -0.081 45.006 45.100 -0.021 0.000 0.903 176 G HN 0.856 nan 8.290 nan 0.000 0.575 177 T N 0.155 114.735 114.554 0.043 0.000 2.993 177 T HA 0.735 5.085 4.350 -0.000 0.000 0.312 177 T C 0.323 175.113 174.700 0.149 0.000 1.115 177 T CA 0.504 62.655 62.100 0.085 0.000 1.027 177 T CB 1.688 70.598 68.868 0.071 0.000 1.116 177 T HN 2.079 nan 8.240 nan 0.000 0.464 178 A N 2.496 125.404 122.820 0.147 0.000 2.546 178 A HA 0.554 4.874 4.320 -0.000 0.000 0.243 178 A C -0.537 177.195 177.584 0.246 0.000 1.063 178 A CA 0.224 52.362 52.037 0.168 0.000 0.757 178 A CB -0.467 18.593 19.000 0.100 0.000 0.991 178 A HN 0.864 nan 8.150 nan 0.000 0.503 179 F N 3.611 123.628 119.950 0.113 0.000 3.164 179 F HA 0.334 4.861 4.527 -0.000 0.000 0.375 179 F C 0.185 176.095 175.800 0.183 0.000 1.257 179 F CA -0.299 57.757 58.000 0.094 0.000 1.171 179 F CB 0.511 39.653 39.000 0.237 0.000 1.588 179 F HN 0.814 nan 8.300 nan 0.000 0.604 180 H N 3.850 122.767 119.070 -0.254 0.000 2.626 180 H HA -0.202 4.354 4.556 -0.000 0.000 0.317 180 H C 1.406 176.745 175.328 0.019 0.000 1.140 180 H CA 1.494 57.432 56.048 -0.183 0.000 1.134 180 H CB -1.117 28.435 29.762 -0.349 0.000 1.486 180 H HN 1.266 nan 8.280 nan 0.000 0.417 181 G N -1.746 107.111 108.800 0.094 0.000 2.320 181 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.242 181 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.242 181 G C 0.392 175.284 174.900 -0.013 0.000 1.033 181 G CA 0.444 45.546 45.100 0.003 0.000 0.620 181 G HN 0.405 nan 8.290 nan 0.000 0.517 182 F N 0.050 120.096 119.950 0.160 0.000 2.213 182 F HA 0.827 5.354 4.527 -0.000 0.000 0.297 182 F C 1.045 177.003 175.800 0.262 0.000 1.094 182 F CA -0.188 57.944 58.000 0.219 0.000 1.121 182 F CB 0.590 39.758 39.000 0.280 0.000 1.622 182 F HN 0.085 nan 8.300 nan 0.000 0.521 183 R N 1.172 122.016 120.500 0.573 0.000 2.539 183 R HA 0.399 4.739 4.340 -0.000 0.000 0.295 183 R C -1.959 174.503 176.300 0.269 0.000 1.138 183 R CA -0.623 55.678 56.100 0.336 0.000 0.936 183 R CB 0.768 31.176 30.300 0.180 0.000 1.182 183 R HN 0.483 nan 8.270 nan 0.000 0.459 184 L N 5.563 126.883 121.223 0.162 0.000 2.462 184 L HA 0.373 4.713 4.340 -0.000 0.000 0.272 184 L C -1.170 175.575 176.870 -0.208 0.000 1.166 184 L CA 0.600 55.307 54.840 -0.222 0.000 0.880 184 L CB 0.165 42.088 42.059 -0.226 0.000 1.142 184 L HN 0.647 nan 8.230 nan 0.000 0.473 185 L N 3.561 124.588 121.223 -0.327 0.000 2.313 185 L HA 0.682 5.022 4.340 -0.000 0.000 0.268 185 L C 0.538 177.282 176.870 -0.211 0.000 1.010 185 L CA -0.883 53.840 54.840 -0.194 0.000 0.814 185 L CB 1.804 43.780 42.059 -0.140 0.000 1.304 185 L HN 0.683 nan 8.230 nan 0.000 0.441 186 T N -3.746 110.728 114.554 -0.132 0.000 2.912 186 T HA 0.187 4.537 4.350 -0.000 0.000 0.280 186 T C 0.701 175.328 174.700 -0.123 0.000 0.989 186 T CA -0.516 61.513 62.100 -0.119 0.000 0.995 186 T CB 1.810 70.644 68.868 -0.058 0.000 1.077 186 T HN 0.675 nan 8.240 nan 0.000 0.531 187 E N 0.786 120.922 120.200 -0.106 0.000 2.118 187 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 187 E C 1.738 178.277 176.600 -0.103 0.000 0.992 187 E CA 1.628 57.975 56.400 -0.088 0.000 0.804 187 E CB -0.321 29.341 29.700 -0.063 0.000 0.741 187 E HN 0.610 nan 8.360 nan 0.000 0.458 188 N N 0.420 119.026 118.700 -0.156 0.000 2.171 188 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 188 N C 1.572 176.800 175.510 -0.470 0.000 1.021 188 N CA 1.343 54.190 53.050 -0.338 0.000 0.854 188 N CB -0.181 38.028 38.487 -0.464 0.000 0.994 188 N HN 0.382 nan 8.380 nan 0.000 0.426 189 E N 1.030 121.031 120.200 -0.331 0.000 2.072 189 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 189 E C 2.034 178.636 176.600 0.004 0.000 0.985 189 E CA 0.977 57.304 56.400 -0.121 0.000 0.801 189 E CB -0.087 29.589 29.700 -0.040 0.000 0.750 189 E HN 0.310 nan 8.360 nan 0.000 0.452 190 A N 2.074 124.870 122.820 -0.040 0.000 1.892 190 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 190 A C 1.903 179.506 177.584 0.032 0.000 1.188 190 A CA 1.745 53.778 52.037 -0.008 0.000 0.631 190 A CB -0.601 18.377 19.000 -0.037 0.000 0.822 190 A HN 0.155 nan 8.150 nan 0.000 0.447 191 N N -1.630 117.088 118.700 0.030 0.000 2.223 191 N HA -0.166 4.574 4.740 -0.000 0.000 0.185 191 N C 1.574 177.211 175.510 0.212 0.000 1.016 191 N CA 1.636 54.738 53.050 0.087 0.000 0.863 191 N CB -0.567 37.967 38.487 0.078 0.000 0.983 191 N HN 0.668 nan 8.380 nan 0.000 0.429 192 Y N 2.513 122.871 120.300 0.096 0.000 2.070 192 Y HA -0.105 4.445 4.550 -0.000 0.000 0.279 192 Y C 2.336 178.402 175.900 0.277 0.000 1.134 192 Y CA 1.507 59.745 58.100 0.231 0.000 1.113 192 Y CB -0.590 37.996 38.460 0.209 0.000 0.981 192 Y HN 0.051 nan 8.280 nan 0.000 0.487 193 I N -2.384 118.248 120.570 0.103 0.000 2.756 193 I HA -0.097 4.073 4.170 -0.000 0.000 0.262 193 I C 2.164 178.262 176.117 -0.031 0.000 1.225 193 I CA 1.835 63.118 61.300 -0.028 0.000 1.472 193 I CB -0.584 37.433 38.000 0.029 0.000 1.094 193 I HN 0.191 nan 8.210 nan 0.000 0.454 194 S N 0.941 116.644 115.700 0.005 0.000 2.562 194 S HA 0.222 4.692 4.470 -0.000 0.000 0.221 194 S C 1.625 176.181 174.600 -0.073 0.000 0.975 194 S CA 0.741 58.930 58.200 -0.018 0.000 0.918 194 S CB -0.639 62.564 63.200 0.005 0.000 0.772 194 S HN 0.894 nan 8.310 nan 0.000 0.531 195 G N 1.296 110.015 108.800 -0.135 0.000 2.136 195 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 195 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 195 G C -0.113 174.576 174.900 -0.352 0.000 0.989 195 G CA 0.225 45.109 45.100 -0.360 0.000 0.682 195 G HN 0.570 nan 8.290 nan 0.000 0.522 196 N N 0.705 119.332 118.700 -0.122 0.000 3.025 196 N HA 0.389 5.129 4.740 -0.000 0.000 0.315 196 N C 1.090 176.679 175.510 0.131 0.000 1.511 196 N CA -0.505 52.530 53.050 -0.024 0.000 1.097 196 N CB 0.239 38.734 38.487 0.013 0.000 1.395 196 N HN 0.331 nan 8.380 nan 0.000 0.511 197 H N -0.944 118.161 119.070 0.059 0.000 2.489 197 H HA 0.059 4.615 4.556 -0.000 0.000 0.293 197 H C 0.883 176.264 175.328 0.088 0.000 1.066 197 H CA 0.654 56.769 56.048 0.113 0.000 1.305 197 H CB 0.232 30.069 29.762 0.125 0.000 1.386 197 H HN 0.203 nan 8.280 nan 0.000 0.551 198 S N 0.154 115.948 115.700 0.156 0.000 2.597 198 S HA 0.279 4.749 4.470 -0.000 0.000 0.224 198 S C 2.077 176.720 174.600 0.071 0.000 0.955 198 S CA 0.297 58.556 58.200 0.098 0.000 0.933 198 S CB 0.208 63.444 63.200 0.060 0.000 0.788 198 S HN 0.513 nan 8.310 nan 0.000 0.488 199 A N 2.104 124.972 122.820 0.080 0.000 1.927 199 A HA -0.029 4.291 4.320 -0.000 0.000 0.220 199 A C 1.384 178.996 177.584 0.047 0.000 1.185 199 A CA 1.678 53.748 52.037 0.055 0.000 0.639 199 A CB -0.270 18.766 19.000 0.059 0.000 0.820 199 A HN 0.697 nan 8.150 nan 0.000 0.451 200 S N -4.283 111.453 115.700 0.060 0.000 2.636 200 S HA 0.380 4.850 4.470 -0.000 0.000 0.268 200 S C 0.235 174.870 174.600 0.057 0.000 1.159 200 S CA 0.229 58.457 58.200 0.047 0.000 0.815 200 S CB 0.808 64.033 63.200 0.041 0.000 1.130 200 S HN 0.296 nan 8.310 nan 0.000 0.471 201 Q N 0.077 119.900 119.800 0.037 0.000 2.061 201 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 201 Q C 2.101 178.141 176.000 0.067 0.000 0.984 201 Q CA 2.457 58.276 55.803 0.027 0.000 0.846 201 Q CB -0.457 28.276 28.738 -0.009 0.000 0.902 201 Q HN 0.844 nan 8.270 nan 0.000 0.421 202 V N 0.320 120.290 119.914 0.092 0.000 2.568 202 V HA -0.267 3.853 4.120 -0.000 0.000 0.253 202 V C 0.788 177.056 176.094 0.291 0.000 1.072 202 V CA 2.646 65.063 62.300 0.195 0.000 1.084 202 V CB -0.427 31.476 31.823 0.133 0.000 0.676 202 V HN 0.437 nan 8.190 nan 0.000 0.469 203 D N -0.482 120.034 120.400 0.194 0.000 2.183 203 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 203 D C 2.220 178.647 176.300 0.212 0.000 0.969 203 D CA 1.374 55.495 54.000 0.202 0.000 0.842 203 D CB -0.156 40.734 40.800 0.151 0.000 0.957 203 D HN 0.341 nan 8.370 nan 0.000 0.484 204 M N 0.474 120.167 119.600 0.155 0.000 2.132 204 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 204 M C 2.466 178.818 176.300 0.087 0.000 1.065 204 M CA 0.850 56.222 55.300 0.120 0.000 1.122 204 M CB -0.541 32.105 32.600 0.076 0.000 1.365 204 M HN 0.123 nan 8.290 nan 0.000 0.411 205 V N -0.651 119.316 119.914 0.088 0.000 2.453 205 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 205 V C 2.192 178.285 176.094 -0.001 0.000 1.048 205 V CA 1.515 63.849 62.300 0.058 0.000 1.049 205 V CB -0.916 30.952 31.823 0.075 0.000 0.672 205 V HN 0.438 nan 8.190 nan 0.000 0.457 206 Y N 1.556 121.760 120.300 -0.160 0.000 2.053 206 Y HA -0.272 4.278 4.550 -0.000 0.000 0.277 206 Y C 3.031 178.737 175.900 -0.324 0.000 1.159 206 Y CA 2.702 60.522 58.100 -0.467 0.000 1.125 206 Y CB -0.827 37.442 38.460 -0.319 0.000 0.969 206 Y HN 0.366 nan 8.280 nan 0.000 0.492 207 S N -0.556 115.138 115.700 -0.010 0.000 2.370 207 S HA -0.290 4.180 4.470 -0.000 0.000 0.226 207 S C 1.839 176.381 174.600 -0.096 0.000 1.033 207 S CA 2.009 60.167 58.200 -0.070 0.000 1.011 207 S CB -0.796 62.384 63.200 -0.033 0.000 0.852 207 S HN 0.752 nan 8.310 nan 0.000 0.457 208 D N -0.339 120.041 120.400 -0.034 0.000 2.117 208 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 208 D C 1.974 178.256 176.300 -0.030 0.000 0.987 208 D CA 0.889 54.903 54.000 0.024 0.000 0.829 208 D CB -0.198 40.664 40.800 0.104 0.000 0.961 208 D HN 0.256 nan 8.370 nan 0.000 0.460 209 L N 0.154 121.305 121.223 -0.120 0.000 1.989 209 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 209 L C 2.475 179.157 176.870 -0.314 0.000 1.071 209 L CA 1.264 55.963 54.840 -0.235 0.000 0.749 209 L CB -0.882 40.943 42.059 -0.389 0.000 0.890 209 L HN 0.099 nan 8.230 nan 0.000 0.431 210 V N -0.512 119.127 119.914 -0.459 0.000 2.407 210 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 210 V C 2.530 178.530 176.094 -0.157 0.000 1.055 210 V CA 1.628 63.687 62.300 -0.402 0.000 1.049 210 V CB -1.420 30.035 31.823 -0.613 0.000 0.662 210 V HN 0.605 nan 8.190 nan 0.000 0.455 211 G N 1.291 110.040 108.800 -0.085 0.000 2.479 211 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 211 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 211 G C 1.275 176.174 174.900 -0.002 0.000 1.115 211 G CA 0.562 45.669 45.100 0.013 0.000 0.757 211 G HN 0.645 nan 8.290 nan 0.000 0.560 212 R N 0.025 120.499 120.500 -0.043 0.000 2.893 212 R HA 0.367 4.707 4.340 -0.000 0.000 0.317 212 R C 1.076 177.336 176.300 -0.066 0.000 1.239 212 R CA 0.264 56.344 56.100 -0.033 0.000 1.128 212 R CB -0.467 29.821 30.300 -0.020 0.000 1.377 212 R HN 0.287 nan 8.270 nan 0.000 0.583 213 G N 0.677 109.432 108.800 -0.075 0.000 2.160 213 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.251 213 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.251 213 G C 0.044 174.840 174.900 -0.175 0.000 1.008 213 G CA 0.209 45.252 45.100 -0.093 0.000 0.724 213 G HN 0.513 nan 8.290 nan 0.000 0.514 214 C N 0.694 119.844 119.300 -0.250 0.000 2.358 214 C HA 0.665 5.125 4.460 -0.000 0.000 0.342 214 C C 1.144 175.804 174.990 -0.550 0.000 1.234 214 C CA -0.915 57.910 59.018 -0.321 0.000 1.969 214 C CB 0.613 28.185 27.740 -0.281 0.000 2.346 214 C HN 0.612 nan 8.230 nan 0.000 0.525 215 I N 1.347 121.536 120.570 -0.635 0.000 2.278 215 I HA 0.430 4.600 4.170 -0.000 0.000 0.296 215 I C -0.302 175.411 176.117 -0.674 0.000 1.121 215 I CA 0.054 60.663 61.300 -1.151 0.000 1.267 215 I CB -0.227 37.072 38.000 -1.169 0.000 1.447 215 I HN 0.249 nan 8.210 nan 0.000 0.509 216 V N 6.905 126.395 119.914 -0.706 0.000 2.546 216 V HA 0.476 4.596 4.120 -0.000 0.000 0.284 216 V C 0.435 176.570 176.094 0.069 0.000 1.050 216 V CA -0.333 61.799 62.300 -0.280 0.000 0.981 216 V CB 1.120 32.607 31.823 -0.560 0.000 0.990 216 V HN 0.709 nan 8.190 nan 0.000 0.474 217 K N 1.085 121.629 120.400 0.239 0.000 2.469 217 K HA 0.402 4.722 4.320 -0.000 0.000 0.268 217 K C -0.354 176.476 176.600 0.384 0.000 1.027 217 K CA -0.845 55.642 56.287 0.333 0.000 0.893 217 K CB 1.541 34.244 32.500 0.338 0.000 1.460 217 K HN 0.571 nan 8.250 nan 0.000 0.449 218 T N 0.322 115.069 114.554 0.322 0.000 2.908 218 T HA 0.081 4.431 4.350 -0.000 0.000 0.301 218 T C 1.133 176.016 174.700 0.304 0.000 1.019 218 T CA 0.678 62.953 62.100 0.291 0.000 1.152 218 T CB -0.043 68.953 68.868 0.213 0.000 0.966 218 T HN 0.601 nan 8.240 nan 0.000 0.540 219 G N 3.843 112.794 108.800 0.252 0.000 3.181 219 G HA2 0.038 3.998 3.960 -0.000 0.000 0.219 219 G HA3 0.038 3.998 3.960 -0.000 0.000 0.219 219 G C 0.965 176.012 174.900 0.247 0.000 1.182 219 G CA -0.277 44.983 45.100 0.267 0.000 0.791 219 G HN 0.813 nan 8.290 nan 0.000 0.537 220 F N 1.937 121.923 119.950 0.060 0.000 2.043 220 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 220 F C 2.555 178.309 175.800 -0.077 0.000 1.121 220 F CA 1.983 59.974 58.000 -0.015 0.000 1.199 220 F CB 0.033 39.019 39.000 -0.024 0.000 0.968 220 F HN 0.087 nan 8.300 nan 0.000 0.478 221 K N -0.933 119.431 120.400 -0.059 0.000 2.293 221 K HA -0.230 4.090 4.320 -0.000 0.000 0.204 221 K C 0.876 177.092 176.600 -0.640 0.000 1.045 221 K CA 1.837 57.874 56.287 -0.417 0.000 0.933 221 K CB -0.475 31.686 32.500 -0.564 0.000 0.736 221 K HN 0.474 nan 8.250 nan 0.000 0.463 222 Y N -0.619 119.612 120.300 -0.115 0.000 2.636 222 Y HA 0.268 4.818 4.550 -0.000 0.000 0.260 222 Y C 1.136 176.943 175.900 -0.154 0.000 1.177 222 Y CA -0.217 57.813 58.100 -0.116 0.000 1.209 222 Y CB 0.641 39.056 38.460 -0.076 0.000 1.166 222 Y HN 0.102 nan 8.280 nan 0.000 0.531 223 G N 0.640 109.350 108.800 -0.150 0.000 2.198 223 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.260 223 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.260 223 G C 0.073 174.920 174.900 -0.089 0.000 1.025 223 G CA 0.257 45.262 45.100 -0.159 0.000 0.769 223 G HN 0.724 nan 8.290 nan 0.000 0.507 224 A N -1.013 121.777 122.820 -0.051 0.000 2.423 224 A HA 0.800 5.120 4.320 -0.000 0.000 0.304 224 A C 1.048 178.558 177.584 -0.123 0.000 1.104 224 A CA 0.139 52.132 52.037 -0.074 0.000 0.757 224 A CB 0.759 19.725 19.000 -0.056 0.000 1.313 224 A HN 0.067 nan 8.150 nan 0.000 0.423 225 N N -0.132 118.404 118.700 -0.274 0.000 2.025 225 N HA -0.062 4.678 4.740 -0.000 0.000 0.194 225 N C -0.236 174.844 175.510 -0.718 0.000 1.044 225 N CA 1.765 54.434 53.050 -0.635 0.000 0.851 225 N CB -0.288 37.597 38.487 -1.003 0.000 1.036 225 N HN 0.653 nan 8.380 nan 0.000 0.422 226 F N -0.940 119.059 119.950 0.081 0.000 2.631 226 F HA 0.499 5.026 4.527 -0.000 0.000 0.328 226 F C 0.375 176.203 175.800 0.046 0.000 1.067 226 F CA -1.111 56.945 58.000 0.093 0.000 0.969 226 F CB 1.733 40.788 39.000 0.093 0.000 1.332 226 F HN -0.344 nan 8.300 nan 0.000 0.490 227 R N 1.190 121.852 120.500 0.271 0.000 2.476 227 R HA 0.727 5.067 4.340 -0.000 0.000 0.305 227 R C -2.211 174.091 176.300 0.004 0.000 0.965 227 R CA -0.492 55.644 56.100 0.060 0.000 0.867 227 R CB 1.721 32.099 30.300 0.130 0.000 1.176 227 R HN 0.575 nan 8.270 nan 0.000 0.447 228 V N 5.463 125.305 119.914 -0.120 0.000 2.409 228 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 228 V C -1.046 174.873 176.094 -0.291 0.000 1.020 228 V CA -0.824 61.396 62.300 -0.133 0.000 0.848 228 V CB 1.313 33.102 31.823 -0.057 0.000 0.990 228 V HN 0.617 nan 8.190 nan 0.000 0.430 229 Y N 4.219 124.376 120.300 -0.238 0.000 2.320 229 Y HA 0.489 5.039 4.550 -0.000 0.000 0.334 229 Y C 0.900 176.626 175.900 -0.290 0.000 1.055 229 Y CA -0.756 57.197 58.100 -0.246 0.000 1.143 229 Y CB 1.325 39.663 38.460 -0.205 0.000 1.193 229 Y HN 0.460 nan 8.280 nan 0.000 0.477 230 L N 1.732 122.862 121.223 -0.156 0.000 2.298 230 L HA 0.246 4.586 4.340 -0.000 0.000 0.209 230 L C 1.433 178.238 176.870 -0.109 0.000 1.084 230 L CA 0.380 55.109 54.840 -0.184 0.000 0.816 230 L CB -0.113 41.785 42.059 -0.269 0.000 0.967 230 L HN 0.781 nan 8.230 nan 0.000 0.460 231 G N -0.887 107.874 108.800 -0.065 0.000 2.528 231 G HA2 0.215 4.175 3.960 -0.000 0.000 0.289 231 G HA3 0.215 4.175 3.960 -0.000 0.000 0.289 231 G C 0.496 175.382 174.900 -0.022 0.000 1.192 231 G CA -0.486 44.590 45.100 -0.040 0.000 0.921 231 G HN 0.058 nan 8.290 nan 0.000 0.512 232 R N -0.984 119.511 120.500 -0.007 0.000 2.241 232 R HA -0.020 4.320 4.340 -0.000 0.000 0.224 232 R C -0.044 176.283 176.300 0.045 0.000 1.101 232 R CA 1.366 57.483 56.100 0.029 0.000 0.995 232 R CB 0.190 30.500 30.300 0.016 0.000 0.870 232 R HN 0.563 nan 8.270 nan 0.000 0.463 233 D N -0.151 120.254 120.400 0.009 0.000 3.250 233 D HA 0.075 4.715 4.640 -0.000 0.000 0.252 233 D C -1.310 174.987 176.300 -0.005 0.000 1.342 233 D CA -0.071 53.927 54.000 -0.002 0.000 0.807 233 D CB 0.547 41.315 40.800 -0.053 0.000 1.449 233 D HN -0.176 nan 8.370 nan 0.000 0.610 234 S N 1.089 116.809 115.700 0.034 0.000 2.586 234 S HA 0.167 4.637 4.470 -0.000 0.000 0.274 234 S C 1.129 175.766 174.600 0.063 0.000 1.281 234 S CA -0.503 57.739 58.200 0.070 0.000 1.035 234 S CB 1.814 65.114 63.200 0.166 0.000 0.962 234 S HN 0.314 nan 8.310 nan 0.000 0.512 235 Q N 0.874 120.610 119.800 -0.108 0.000 2.269 235 Q HA 0.111 4.451 4.340 -0.000 0.000 0.201 235 Q C -0.158 175.571 176.000 -0.452 0.000 0.946 235 Q CA 1.277 56.865 55.803 -0.357 0.000 0.877 235 Q CB 0.184 28.527 28.738 -0.659 0.000 0.963 235 Q HN 0.621 nan 8.270 nan 0.000 0.472 236 H N -1.519 117.652 119.070 0.170 0.000 2.771 236 H HA 0.585 5.141 4.556 -0.000 0.000 0.361 236 H C -1.020 174.153 175.328 -0.258 0.000 1.108 236 H CA -1.168 54.893 56.048 0.022 0.000 1.201 236 H CB 1.245 30.998 29.762 -0.014 0.000 1.681 236 H HN 0.047 nan 8.280 nan 0.000 0.534 237 A N 2.375 124.815 122.820 -0.634 0.000 2.491 237 A HA 0.081 4.401 4.320 -0.000 0.000 0.261 237 A C 0.981 178.309 177.584 -0.428 0.000 1.101 237 A CA -0.211 51.284 52.037 -0.904 0.000 0.772 237 A CB 0.131 18.493 19.000 -1.063 0.000 1.043 237 A HN 0.769 nan 8.150 nan 0.000 0.501 238 E N 1.534 121.499 120.200 -0.393 0.000 2.077 238 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 238 E C -0.223 176.277 176.600 -0.166 0.000 0.989 238 E CA 1.533 57.739 56.400 -0.322 0.000 0.800 238 E CB -0.141 29.249 29.700 -0.517 0.000 0.746 238 E HN 0.816 nan 8.360 nan 0.000 0.452 239 Y N -0.835 119.332 120.300 -0.222 0.000 2.534 239 Y HA 0.511 5.061 4.550 -0.000 0.000 0.329 239 Y C -0.425 175.332 175.900 -0.237 0.000 1.154 239 Y CA -1.721 56.255 58.100 -0.206 0.000 1.192 239 Y CB 1.096 39.451 38.460 -0.175 0.000 1.275 239 Y HN -0.099 nan 8.280 nan 0.000 0.491 240 L N 1.954 123.155 121.223 -0.037 0.000 2.381 240 L HA 0.570 4.910 4.340 -0.000 0.000 0.274 240 L C -1.162 175.638 176.870 -0.117 0.000 0.988 240 L CA -0.682 54.080 54.840 -0.129 0.000 0.824 240 L CB 1.835 43.761 42.059 -0.221 0.000 1.263 240 L HN 0.355 nan 8.230 nan 0.000 0.410 241 V N 2.615 122.514 119.914 -0.025 0.000 2.588 241 V HA 0.761 4.881 4.120 -0.000 0.000 0.304 241 V C -0.393 175.677 176.094 -0.040 0.000 1.042 241 V CA -0.516 61.788 62.300 0.007 0.000 0.877 241 V CB 1.998 33.969 31.823 0.246 0.000 0.996 241 V HN 0.789 nan 8.190 nan 0.000 0.425 242 S N 2.533 118.158 115.700 -0.125 0.000 2.547 242 S HA 0.622 5.092 4.470 -0.000 0.000 0.281 242 S C -0.616 174.012 174.600 0.048 0.000 1.118 242 S CA -0.589 57.556 58.200 -0.090 0.000 0.947 242 S CB 2.091 65.235 63.200 -0.094 0.000 1.053 242 S HN 0.453 nan 8.310 nan 0.000 0.482 243 V N 3.984 123.910 119.914 0.020 0.000 2.406 243 V HA 0.311 4.431 4.120 -0.000 0.000 0.272 243 V C 0.248 176.362 176.094 0.033 0.000 1.043 243 V CA -0.310 62.007 62.300 0.027 0.000 0.915 243 V CB 1.037 32.862 31.823 0.004 0.000 0.988 243 V HN 0.884 nan 8.190 nan 0.000 0.466 244 M N 8.719 128.346 119.600 0.046 0.000 2.188 244 M HA 0.290 4.770 4.480 -0.000 0.000 0.354 244 M C -1.761 174.525 176.300 -0.024 0.000 1.342 244 M CA -1.291 54.019 55.300 0.017 0.000 1.117 244 M CB 1.355 33.971 32.600 0.027 0.000 1.670 244 M HN 0.509 nan 8.290 nan 0.000 0.466 245 P HA 0.099 nan 4.420 nan 0.000 0.318 245 P C 0.100 177.379 177.300 -0.034 0.000 1.309 245 P CA -0.089 62.988 63.100 -0.037 0.000 0.736 245 P CB 0.397 32.069 31.700 -0.046 0.000 1.440 246 E N 0.171 120.354 120.200 -0.027 0.000 2.026 246 E HA -0.213 4.137 4.350 -0.000 0.000 0.206 246 E C 0.802 177.383 176.600 -0.032 0.000 1.028 246 E CA 1.906 58.295 56.400 -0.019 0.000 0.845 246 E CB -0.215 29.477 29.700 -0.013 0.000 0.772 246 E HN 0.495 nan 8.360 nan 0.000 0.462 247 E N -0.973 119.197 120.200 -0.051 0.000 3.313 247 E HA 0.059 4.409 4.350 -0.000 0.000 0.164 247 E C -1.113 175.444 176.600 -0.072 0.000 0.947 247 E CA -0.059 56.320 56.400 -0.036 0.000 1.390 247 E CB 0.617 30.304 29.700 -0.023 0.000 1.058 247 E HN -0.005 nan 8.360 nan 0.000 0.436 248 E N 1.455 121.594 120.200 -0.100 0.000 2.035 248 E HA 0.204 4.554 4.350 -0.000 0.000 0.271 248 E C -0.510 175.954 176.600 -0.227 0.000 0.953 248 E CA -0.492 55.799 56.400 -0.182 0.000 0.777 248 E CB 0.221 29.818 29.700 -0.171 0.000 1.104 248 E HN -0.112 nan 8.360 nan 0.000 0.408 249 R N 2.372 122.652 120.500 -0.367 0.000 2.649 249 R HA 0.176 4.516 4.340 -0.000 0.000 0.270 249 R C 0.781 176.797 176.300 -0.473 0.000 1.105 249 R CA -0.446 55.404 56.100 -0.417 0.000 1.193 249 R CB -0.049 29.863 30.300 -0.647 0.000 1.120 249 R HN 0.770 nan 8.270 nan 0.000 0.561 250 W N 2.198 123.231 121.300 -0.445 0.000 2.476 250 W HA -0.180 4.480 4.660 -0.000 0.000 0.281 250 W C 1.175 177.481 176.519 -0.355 0.000 1.230 250 W CA 1.141 58.272 57.345 -0.356 0.000 1.287 250 W CB 0.076 29.420 29.460 -0.194 0.000 1.108 250 W HN 0.748 nan 8.180 nan 0.000 0.567 251 Y N 0.493 120.645 120.300 -0.247 0.000 2.403 251 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 251 Y C 2.352 178.036 175.900 -0.360 0.000 1.143 251 Y CA 1.422 59.334 58.100 -0.313 0.000 1.257 251 Y CB -1.410 36.889 38.460 -0.268 0.000 0.984 251 Y HN -0.276 nan 8.280 nan 0.000 0.550 252 S N 1.086 116.373 115.700 -0.689 0.000 2.355 252 S HA -0.112 4.358 4.470 -0.000 0.000 0.222 252 S C 1.948 176.313 174.600 -0.393 0.000 1.031 252 S CA 1.617 59.544 58.200 -0.456 0.000 0.993 252 S CB -0.450 62.444 63.200 -0.511 0.000 0.859 252 S HN 0.529 nan 8.310 nan 0.000 0.453 253 I N 0.760 120.933 120.570 -0.662 0.000 2.252 253 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 253 I C 2.663 178.396 176.117 -0.640 0.000 1.102 253 I CA 1.041 61.924 61.300 -0.694 0.000 1.385 253 I CB -0.433 36.862 38.000 -1.176 0.000 1.064 253 I HN 0.301 nan 8.210 nan 0.000 0.414 254 S N 0.984 116.182 115.700 -0.837 0.000 2.353 254 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 254 S C 2.243 176.717 174.600 -0.210 0.000 1.035 254 S CA 1.488 59.370 58.200 -0.530 0.000 1.025 254 S CB -0.205 62.784 63.200 -0.351 0.000 0.902 254 S HN 0.292 nan 8.310 nan 0.000 0.440 255 R N 0.075 120.480 120.500 -0.158 0.000 2.080 255 R HA -0.090 4.250 4.340 -0.000 0.000 0.236 255 R C 2.664 178.929 176.300 -0.058 0.000 1.137 255 R CA 1.405 57.467 56.100 -0.063 0.000 0.943 255 R CB -1.242 29.041 30.300 -0.028 0.000 0.846 255 R HN 0.586 nan 8.270 nan 0.000 0.431 256 G N 0.510 109.268 108.800 -0.069 0.000 2.476 256 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 256 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 256 G C 1.477 176.340 174.900 -0.062 0.000 1.164 256 G CA 1.098 46.171 45.100 -0.045 0.000 0.768 256 G HN 0.175 nan 8.290 nan 0.000 0.560 257 V N 0.467 120.343 119.914 -0.064 0.000 2.358 257 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 257 V C 2.759 178.865 176.094 0.020 0.000 1.047 257 V CA 1.998 64.292 62.300 -0.010 0.000 1.035 257 V CB -0.483 31.374 31.823 0.056 0.000 0.658 257 V HN 0.377 nan 8.190 nan 0.000 0.452 258 R N -0.002 120.511 120.500 0.020 0.000 2.083 258 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 258 R C 2.282 178.588 176.300 0.010 0.000 1.137 258 R CA 1.893 58.009 56.100 0.026 0.000 0.951 258 R CB -0.382 29.932 30.300 0.023 0.000 0.851 258 R HN 0.396 nan 8.270 nan 0.000 0.434 259 V N 1.173 121.086 119.914 -0.001 0.000 2.231 259 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 259 V C 2.555 178.645 176.094 -0.007 0.000 1.054 259 V CA 2.119 64.425 62.300 0.010 0.000 1.015 259 V CB -0.995 30.836 31.823 0.013 0.000 0.638 259 V HN 0.576 nan 8.190 nan 0.000 0.444 260 A N -0.132 122.659 122.820 -0.049 0.000 1.859 260 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 260 A C 2.602 180.152 177.584 -0.056 0.000 1.198 260 A CA 2.882 54.866 52.037 -0.088 0.000 0.629 260 A CB -1.187 17.753 19.000 -0.100 0.000 0.830 260 A HN 0.587 nan 8.150 nan 0.000 0.446 261 S N -0.411 115.276 115.700 -0.022 0.000 2.368 261 S HA -0.248 4.222 4.470 -0.000 0.000 0.226 261 S C 2.279 176.872 174.600 -0.012 0.000 1.044 261 S CA 2.413 60.608 58.200 -0.008 0.000 1.062 261 S CB -0.804 62.403 63.200 0.012 0.000 0.931 261 S HN 0.763 nan 8.310 nan 0.000 0.440 262 S N 0.126 115.824 115.700 -0.002 0.000 2.407 262 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 262 S C 1.446 176.047 174.600 0.002 0.000 1.036 262 S CA 1.763 59.967 58.200 0.006 0.000 1.013 262 S CB -0.619 62.593 63.200 0.021 0.000 0.820 262 S HN 1.053 nan 8.310 nan 0.000 0.476 263 V N -1.337 118.569 119.914 -0.013 0.000 3.121 263 V HA 0.560 4.680 4.120 -0.000 0.000 0.344 263 V C 0.796 176.842 176.094 -0.079 0.000 1.390 263 V CA 0.350 62.633 62.300 -0.029 0.000 1.177 263 V CB -0.543 31.282 31.823 0.005 0.000 1.163 263 V HN 0.590 nan 8.190 nan 0.000 0.484 264 R N 0.363 120.826 120.500 -0.062 0.000 3.840 264 R HA -0.200 4.140 4.340 -0.000 0.000 0.464 264 R C -0.253 176.006 176.300 -0.068 0.000 0.986 264 R CA 1.718 57.781 56.100 -0.061 0.000 1.305 264 R CB -1.630 28.624 30.300 -0.077 0.000 1.950 264 R HN 0.715 nan 8.270 nan 0.000 0.526 265 K N 0.439 120.782 120.400 -0.095 0.000 2.210 265 K HA 0.433 4.753 4.320 -0.000 0.000 0.236 265 K C -0.368 176.204 176.600 -0.046 0.000 1.016 265 K CA -0.461 55.770 56.287 -0.093 0.000 0.913 265 K CB 1.298 33.679 32.500 -0.198 0.000 1.141 265 K HN -0.016 nan 8.250 nan 0.000 0.462 266 T N 1.696 116.254 114.554 0.007 0.000 2.758 266 T HA 0.243 4.593 4.350 -0.000 0.000 0.285 266 T C -0.462 174.172 174.700 -0.110 0.000 0.981 266 T CA -0.615 61.475 62.100 -0.016 0.000 0.965 266 T CB 0.672 69.558 68.868 0.030 0.000 0.927 266 T HN 0.328 nan 8.240 nan 0.000 0.448 267 M N 5.629 125.145 119.600 -0.141 0.000 2.188 267 M HA 0.345 4.825 4.480 -0.000 0.000 0.354 267 M C -1.185 174.919 176.300 -0.326 0.000 1.342 267 M CA -0.360 54.789 55.300 -0.252 0.000 1.117 267 M CB -0.241 32.224 32.600 -0.226 0.000 1.670 267 M HN 0.396 nan 8.290 nan 0.000 0.466 268 I N 6.199 126.513 120.570 -0.428 0.000 2.545 268 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 268 I C -1.295 174.550 176.117 -0.453 0.000 1.040 268 I CA -0.621 60.472 61.300 -0.346 0.000 1.068 268 I CB 1.310 39.143 38.000 -0.278 0.000 1.251 268 I HN 0.572 nan 8.210 nan 0.000 0.424 269 Y N 3.577 123.903 120.300 0.043 0.000 2.335 269 Y HA 0.692 5.242 4.550 -0.000 0.000 0.338 269 Y C 0.502 176.508 175.900 0.176 0.000 0.977 269 Y CA -0.595 57.561 58.100 0.093 0.000 1.114 269 Y CB 2.016 40.529 38.460 0.088 0.000 1.182 269 Y HN 0.677 nan 8.280 nan 0.000 0.463 270 A N 2.069 124.973 122.820 0.139 0.000 2.322 270 A HA 0.906 5.226 4.320 -0.000 0.000 0.327 270 A C -0.433 176.868 177.584 -0.472 0.000 1.134 270 A CA -0.443 51.474 52.037 -0.200 0.000 0.831 270 A CB 1.758 20.643 19.000 -0.192 0.000 1.288 270 A HN 0.631 nan 8.150 nan 0.000 0.472 271 S N -0.567 114.654 115.700 -0.799 0.000 2.622 271 S HA 0.396 4.866 4.470 -0.000 0.000 0.275 271 S C -1.694 172.557 174.600 -0.582 0.000 1.112 271 S CA -0.636 57.095 58.200 -0.781 0.000 0.837 271 S CB 0.341 62.739 63.200 -1.337 0.000 1.082 271 S HN 0.699 nan 8.310 nan 0.000 0.456 272 I N 3.985 124.363 120.570 -0.320 0.000 2.281 272 I HA 0.280 4.450 4.170 -0.000 0.000 0.293 272 I C -0.918 175.156 176.117 -0.072 0.000 1.085 272 I CA -0.339 60.862 61.300 -0.166 0.000 1.257 272 I CB 0.280 38.223 38.000 -0.095 0.000 1.430 272 I HN 0.576 nan 8.210 nan 0.000 0.489 273 Y N 6.542 126.746 120.300 -0.161 0.000 2.341 273 Y HA 0.274 4.824 4.550 -0.000 0.000 0.337 273 Y C 0.557 176.461 175.900 0.007 0.000 1.014 273 Y CA -1.402 56.681 58.100 -0.028 0.000 1.111 273 Y CB 0.883 39.406 38.460 0.105 0.000 1.194 273 Y HN 0.437 nan 8.280 nan 0.000 0.462 274 K N 4.808 124.897 120.400 -0.519 0.000 3.311 274 K HA -0.383 3.937 4.320 -0.000 0.000 0.270 274 K C 0.128 176.640 176.600 -0.147 0.000 0.927 274 K CA 1.163 57.227 56.287 -0.372 0.000 0.706 274 K CB -1.184 31.046 32.500 -0.450 0.000 1.418 274 K HN 0.879 nan 8.250 nan 0.000 0.459 275 N N 0.132 118.773 118.700 -0.100 0.000 2.714 275 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 275 N C -1.347 174.152 175.510 -0.018 0.000 1.117 275 N CA 2.042 55.065 53.050 -0.046 0.000 0.719 275 N CB -0.218 38.248 38.487 -0.035 0.000 1.081 275 N HN 0.668 nan 8.380 nan 0.000 0.557 276 E N -1.114 119.079 120.200 -0.012 0.000 2.331 276 E HA 0.338 4.688 4.350 -0.000 0.000 0.275 276 E C -0.806 175.779 176.600 -0.024 0.000 0.895 276 E CA -0.963 55.446 56.400 0.014 0.000 0.753 276 E CB 2.025 31.763 29.700 0.062 0.000 1.216 276 E HN -0.034 nan 8.360 nan 0.000 0.434 277 V N 3.330 123.210 119.914 -0.056 0.000 2.446 277 V HA 0.194 4.314 4.120 -0.000 0.000 0.276 277 V C 0.146 176.085 176.094 -0.257 0.000 1.030 277 V CA 0.451 62.629 62.300 -0.203 0.000 1.033 277 V CB 0.009 31.725 31.823 -0.177 0.000 0.993 277 V HN 0.523 nan 8.190 nan 0.000 0.477 278 R N 3.716 123.980 120.500 -0.393 0.000 2.807 278 R HA 0.676 5.016 4.340 -0.000 0.000 0.276 278 R C -1.663 174.403 176.300 -0.389 0.000 0.979 278 R CA -0.734 55.216 56.100 -0.250 0.000 0.928 278 R CB 2.386 32.721 30.300 0.060 0.000 1.191 278 R HN 0.623 nan 8.270 nan 0.000 0.471 279 Y N -0.192 120.075 120.300 -0.055 0.000 2.485 279 Y HA 0.625 5.175 4.550 -0.000 0.000 0.345 279 Y C -0.431 175.453 175.900 -0.027 0.000 0.998 279 Y CA -1.114 56.981 58.100 -0.008 0.000 1.059 279 Y CB 2.283 40.658 38.460 -0.142 0.000 1.234 279 Y HN 0.091 nan 8.280 nan 0.000 0.461 280 V N 1.931 121.962 119.914 0.195 0.000 2.612 280 V HA 0.674 4.794 4.120 -0.000 0.000 0.301 280 V C -0.555 175.554 176.094 0.024 0.000 1.059 280 V CA -1.088 61.233 62.300 0.035 0.000 0.886 280 V CB 1.528 33.293 31.823 -0.096 0.000 1.007 280 V HN 0.905 nan 8.190 nan 0.000 0.426 281 A N 5.486 128.283 122.820 -0.039 0.000 2.328 281 A HA 0.848 5.168 4.320 -0.000 0.000 0.284 281 A C -0.860 176.730 177.584 0.011 0.000 1.160 281 A CA -0.219 51.778 52.037 -0.067 0.000 0.818 281 A CB 0.377 19.307 19.000 -0.118 0.000 1.087 281 A HN 0.732 nan 8.150 nan 0.000 0.504 282 L N 2.924 124.164 121.223 0.027 0.000 2.305 282 L HA 0.492 4.832 4.340 -0.000 0.000 0.284 282 L C 0.129 177.059 176.870 0.100 0.000 1.013 282 L CA 0.269 55.157 54.840 0.080 0.000 0.819 282 L CB 1.763 43.850 42.059 0.047 0.000 1.227 282 L HN 0.773 nan 8.230 nan 0.000 0.417 283 K N 2.064 122.574 120.400 0.183 0.000 2.400 283 K HA 0.639 4.959 4.320 -0.000 0.000 0.246 283 K C -0.875 175.898 176.600 0.289 0.000 0.995 283 K CA -1.051 55.349 56.287 0.188 0.000 0.840 283 K CB 2.170 34.747 32.500 0.128 0.000 1.293 283 K HN 0.335 nan 8.250 nan 0.000 0.445 284 R N 1.241 121.848 120.500 0.177 0.000 2.297 284 R HA 0.304 4.644 4.340 -0.000 0.000 0.308 284 R C -1.080 175.232 176.300 0.021 0.000 1.029 284 R CA -0.453 55.670 56.100 0.039 0.000 0.929 284 R CB 0.768 31.056 30.300 -0.020 0.000 1.046 284 R HN 0.332 nan 8.270 nan 0.000 0.461 285 V N 5.765 125.666 119.914 -0.021 0.000 2.407 285 V HA 0.202 4.322 4.120 -0.000 0.000 0.278 285 V C 0.047 176.106 176.094 -0.059 0.000 1.037 285 V CA -0.460 61.840 62.300 0.000 0.000 0.900 285 V CB 1.397 33.227 31.823 0.012 0.000 0.983 285 V HN 0.881 nan 8.190 nan 0.000 0.459 286 K N 1.656 122.040 120.400 -0.027 0.000 2.438 286 K HA 0.189 4.509 4.320 -0.000 0.000 0.206 286 K C 0.301 176.894 176.600 -0.012 0.000 1.081 286 K CA 0.007 56.276 56.287 -0.030 0.000 1.053 286 K CB 0.031 32.520 32.500 -0.019 0.000 0.908 286 K HN 0.579 nan 8.250 nan 0.000 0.556 287 D N 1.603 122.002 120.400 -0.001 0.000 2.894 287 D HA 0.200 4.840 4.640 -0.000 0.000 0.248 287 D C -0.117 176.204 176.300 0.035 0.000 1.291 287 D CA -0.350 53.663 54.000 0.023 0.000 0.840 287 D CB -0.157 40.665 40.800 0.037 0.000 1.044 287 D HN 0.415 nan 8.370 nan 0.000 0.484 288 I N 0.111 120.692 120.570 0.019 0.000 2.753 288 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 288 I C -0.494 175.637 176.117 0.024 0.000 1.425 288 I CA -1.015 60.330 61.300 0.075 0.000 1.039 288 I CB 1.612 39.578 38.000 -0.055 0.000 1.349 288 I HN 0.161 nan 8.210 nan 0.000 0.430 289 I N 0.000 120.587 120.570 0.029 0.000 2.984 289 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 289 I CA 0.000 61.262 61.300 -0.063 0.000 1.566 289 I CB 0.000 37.973 38.000 -0.046 0.000 1.214 289 I HN 0.000 nan 8.210 nan 0.000 0.494