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 2i1w_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKYMITSKGD EKSDLLRLNM IAGFGEYDME YDDVEPEIVI SIGGDGTFLS DATA SEQUENCE AFHQYEERLD EIAFIGIHTX HLGFYADWRP AEADKLVKLL XXXXYQKVSY DATA SEQUENCE PLLKTTVKYG IGKKEATYLA LNESTVKSSG GPFVVDVVIN DIHFERFRGD DATA SEQUENCE GLCMSTPSGT TAYNKSLGGA LMHPSIEAMQ LTEMASINNR VYRTIGSPLV DATA SEQUENCE FPKHHVVSLQ PVNDKDFQIS VDHLSILHRD VQEIRYEVSA KKIHFARFRS DATA SEQUENCE FPFWRRVHDS FIE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 K N 1.685 122.059 120.400 -0.042 0.000 2.270 2 K HA 0.532 4.853 4.320 0.001 0.000 0.276 2 K C -1.244 175.285 176.600 -0.117 0.000 1.023 2 K CA 0.038 56.279 56.287 -0.076 0.000 0.955 2 K CB 0.675 33.096 32.500 -0.132 0.000 0.975 2 K HN 0.532 nan 8.250 nan 0.000 0.471 3 Y N -0.292 119.763 120.300 -0.408 0.000 2.597 3 Y HA 0.629 5.180 4.550 0.001 0.000 0.340 3 Y C -1.199 174.256 175.900 -0.741 0.000 1.097 3 Y CA -1.648 56.138 58.100 -0.524 0.000 1.037 3 Y CB 1.231 39.348 38.460 -0.572 0.000 1.305 3 Y HN 0.510 nan 8.280 nan 0.000 0.463 4 M N 2.140 121.272 119.600 -0.780 0.000 2.618 4 M HA 0.793 5.273 4.480 0.001 0.000 0.281 4 M C -2.306 173.867 176.300 -0.212 0.000 1.267 4 M CA -0.907 53.828 55.300 -0.941 0.000 0.845 4 M CB 2.398 34.543 32.600 -0.758 0.000 1.732 4 M HN 0.576 nan 8.290 nan 0.000 0.461 5 I N 1.151 121.768 120.570 0.077 0.000 2.499 5 I HA 0.549 4.719 4.170 0.001 0.000 0.288 5 I C -0.873 175.349 176.117 0.175 0.000 1.048 5 I CA -0.665 60.745 61.300 0.184 0.000 1.062 5 I CB 2.534 40.714 38.000 0.300 0.000 1.238 5 I HN 0.839 nan 8.210 nan 0.000 0.426 6 T N 3.445 118.079 114.554 0.133 0.000 2.929 6 T HA 0.631 4.982 4.350 0.001 0.000 0.284 6 T C -0.134 174.627 174.700 0.103 0.000 1.014 6 T CA -0.749 61.420 62.100 0.115 0.000 1.051 6 T CB 1.647 70.578 68.868 0.104 0.000 1.028 6 T HN 0.700 nan 8.240 nan 0.000 0.485 7 S N 0.409 116.156 115.700 0.079 0.000 2.569 7 S HA 0.462 4.932 4.470 0.001 0.000 0.280 7 S C 0.705 175.331 174.600 0.044 0.000 1.111 7 S CA -1.157 57.083 58.200 0.067 0.000 0.887 7 S CB 2.176 65.416 63.200 0.065 0.000 1.095 7 S HN 0.718 nan 8.310 nan 0.000 0.476 8 K N 0.878 121.300 120.400 0.036 0.000 2.281 8 K HA -0.021 4.300 4.320 0.001 0.000 0.203 8 K C 1.475 178.084 176.600 0.014 0.000 1.046 8 K CA 1.759 58.057 56.287 0.018 0.000 0.938 8 K CB -0.786 31.720 32.500 0.011 0.000 0.737 8 K HN 1.262 nan 8.250 nan 0.000 0.458 9 G N 1.130 109.942 108.800 0.021 0.000 2.254 9 G HA2 -0.256 3.705 3.960 0.001 0.000 0.225 9 G HA3 -0.256 3.705 3.960 0.001 0.000 0.225 9 G C -0.104 174.806 174.900 0.016 0.000 1.003 9 G CA 0.254 45.363 45.100 0.015 0.000 0.622 9 G HN 0.620 nan 8.290 nan 0.000 0.507 10 D N 0.883 121.295 120.400 0.019 0.000 2.384 10 D HA 0.515 5.156 4.640 0.001 0.000 0.244 10 D C 1.405 177.720 176.300 0.025 0.000 1.251 10 D CA 0.787 54.799 54.000 0.021 0.000 0.961 10 D CB 0.049 40.863 40.800 0.023 0.000 1.116 10 D HN 0.613 nan 8.370 nan 0.000 0.484 11 E N 0.631 120.846 120.200 0.024 0.000 2.023 11 E HA -0.274 4.076 4.350 0.001 0.000 0.196 11 E C 1.906 178.524 176.600 0.030 0.000 1.003 11 E CA 2.319 58.734 56.400 0.024 0.000 0.809 11 E CB -0.783 28.930 29.700 0.022 0.000 0.755 11 E HN 0.583 nan 8.360 nan 0.000 0.449 12 K N 0.527 120.949 120.400 0.037 0.000 2.057 12 K HA -0.028 4.293 4.320 0.001 0.000 0.207 12 K C 2.473 179.104 176.600 0.052 0.000 1.049 12 K CA 1.670 57.983 56.287 0.045 0.000 0.931 12 K CB -0.523 32.008 32.500 0.052 0.000 0.714 12 K HN 0.312 nan 8.250 nan 0.000 0.440 13 S N 1.048 116.780 115.700 0.053 0.000 2.368 13 S HA -0.120 4.351 4.470 0.001 0.000 0.225 13 S C 1.279 175.914 174.600 0.059 0.000 1.030 13 S CA 1.558 59.795 58.200 0.061 0.000 0.999 13 S CB -0.410 62.822 63.200 0.055 0.000 0.844 13 S HN 0.415 nan 8.310 nan 0.000 0.459 14 D N 1.227 121.654 120.400 0.045 0.000 2.178 14 D HA -0.015 4.626 4.640 0.001 0.000 0.202 14 D C 2.253 178.576 176.300 0.039 0.000 0.974 14 D CA 1.148 55.172 54.000 0.040 0.000 0.841 14 D CB -0.632 40.183 40.800 0.026 0.000 0.953 14 D HN 0.383 nan 8.370 nan 0.000 0.478 15 L N 0.406 121.652 121.223 0.038 0.000 2.005 15 L HA 0.041 4.381 4.340 0.001 0.000 0.207 15 L C 2.594 179.489 176.870 0.042 0.000 1.072 15 L CA 1.450 56.311 54.840 0.034 0.000 0.744 15 L CB -1.661 40.416 42.059 0.030 0.000 0.895 15 L HN 0.101 nan 8.230 nan 0.000 0.433 16 L N -0.694 120.560 121.223 0.052 0.000 2.127 16 L HA -0.186 4.155 4.340 0.001 0.000 0.211 16 L C 2.833 179.749 176.870 0.075 0.000 1.089 16 L CA 2.319 57.194 54.840 0.059 0.000 0.757 16 L CB -0.536 41.565 42.059 0.071 0.000 0.899 16 L HN 0.601 nan 8.230 nan 0.000 0.434 17 R N -0.876 119.676 120.500 0.086 0.000 2.070 17 R HA -0.171 4.169 4.340 0.001 0.000 0.232 17 R C 2.272 178.641 176.300 0.114 0.000 1.138 17 R CA 1.913 58.083 56.100 0.117 0.000 0.936 17 R CB -0.497 29.866 30.300 0.106 0.000 0.839 17 R HN 0.325 nan 8.270 nan 0.000 0.429 18 L N 1.713 122.977 121.223 0.069 0.000 2.129 18 L HA -0.221 4.119 4.340 0.001 0.000 0.212 18 L C 2.103 179.006 176.870 0.055 0.000 1.087 18 L CA 1.510 56.380 54.840 0.050 0.000 0.757 18 L CB -0.548 41.525 42.059 0.023 0.000 0.896 18 L HN 0.311 nan 8.230 nan 0.000 0.434 19 N N -0.739 117.991 118.700 0.049 0.000 2.062 19 N HA -0.153 4.588 4.740 0.001 0.000 0.191 19 N C 1.895 177.418 175.510 0.022 0.000 1.042 19 N CA 1.603 54.669 53.050 0.026 0.000 0.845 19 N CB -0.259 38.237 38.487 0.016 0.000 1.024 19 N HN 0.326 nan 8.380 nan 0.000 0.424 20 M N 0.722 120.351 119.600 0.048 0.000 2.080 20 M HA -0.133 4.347 4.480 0.001 0.000 0.260 20 M C 2.199 178.599 176.300 0.166 0.000 1.068 20 M CA 1.353 56.670 55.300 0.029 0.000 1.109 20 M CB -0.406 32.278 32.600 0.141 0.000 1.342 20 M HN 0.090 nan 8.290 nan 0.000 0.405 21 I N 0.147 120.906 120.570 0.314 0.000 2.194 21 I HA -0.309 3.862 4.170 0.001 0.000 0.246 21 I C 2.649 178.928 176.117 0.270 0.000 1.093 21 I CA 1.410 62.965 61.300 0.426 0.000 1.355 21 I CB -0.489 37.675 38.000 0.273 0.000 1.046 21 I HN 0.298 nan 8.210 nan 0.000 0.413 22 A N 0.577 123.473 122.820 0.125 0.000 1.969 22 A HA -0.088 4.233 4.320 0.001 0.000 0.218 22 A C 2.404 179.994 177.584 0.010 0.000 1.169 22 A CA 1.639 53.711 52.037 0.059 0.000 0.635 22 A CB -1.242 17.770 19.000 0.021 0.000 0.810 22 A HN 0.471 nan 8.150 nan 0.000 0.445 23 G N -1.420 107.350 108.800 -0.049 0.000 2.432 23 G HA2 -0.120 3.841 3.960 0.001 0.000 0.219 23 G HA3 -0.120 3.841 3.960 0.001 0.000 0.219 23 G C 1.071 175.850 174.900 -0.201 0.000 1.135 23 G CA 0.881 45.874 45.100 -0.179 0.000 0.767 23 G HN 0.447 nan 8.290 nan 0.000 0.550 24 F N 1.413 121.402 119.950 0.065 0.000 2.811 24 F HA 0.244 4.772 4.527 0.001 0.000 0.301 24 F C 2.488 178.359 175.800 0.118 0.000 1.151 24 F CA -0.067 57.983 58.000 0.084 0.000 1.412 24 F CB 0.036 38.919 39.000 -0.196 0.000 1.113 24 F HN 0.141 nan 8.300 nan 0.000 0.579 25 G N 0.098 109.009 108.800 0.186 0.000 2.422 25 G HA2 -0.193 3.768 3.960 0.001 0.000 0.218 25 G HA3 -0.193 3.768 3.960 0.001 0.000 0.218 25 G C 1.663 176.565 174.900 0.002 0.000 1.140 25 G CA 1.038 46.203 45.100 0.109 0.000 0.775 25 G HN 0.405 nan 8.290 nan 0.000 0.545 26 E N -0.213 119.887 120.200 -0.168 0.000 2.274 26 E HA 0.177 4.528 4.350 0.001 0.000 0.194 26 E C 0.663 177.035 176.600 -0.380 0.000 0.996 26 E CA 0.451 56.630 56.400 -0.368 0.000 0.840 26 E CB -0.449 28.871 29.700 -0.633 0.000 0.772 26 E HN 0.637 nan 8.360 nan 0.000 0.491 27 Y N -1.503 118.832 120.300 0.058 0.000 2.675 27 Y HA 0.425 4.976 4.550 0.001 0.000 0.328 27 Y C 0.435 176.384 175.900 0.082 0.000 1.092 27 Y CA -1.395 56.744 58.100 0.065 0.000 1.190 27 Y CB 1.191 39.695 38.460 0.074 0.000 1.350 27 Y HN -0.076 nan 8.280 nan 0.000 0.525 28 D N 1.749 122.303 120.400 0.257 0.000 2.801 28 D HA 0.149 4.790 4.640 0.001 0.000 0.232 28 D C -1.015 175.370 176.300 0.141 0.000 1.128 28 D CA 0.438 54.532 54.000 0.155 0.000 1.003 28 D CB -0.359 40.505 40.800 0.107 0.000 1.110 28 D HN 0.411 nan 8.370 nan 0.000 0.477 29 M N 2.306 122.016 119.600 0.184 0.000 2.067 29 M HA 0.157 4.637 4.480 0.001 0.000 0.286 29 M C -0.700 175.764 176.300 0.273 0.000 0.922 29 M CA -0.709 54.682 55.300 0.151 0.000 0.937 29 M CB 2.102 34.711 32.600 0.015 0.000 1.550 29 M HN 0.019 nan 8.290 nan 0.000 0.433 30 E N 2.044 122.371 120.200 0.212 0.000 2.249 30 E HA 0.269 4.619 4.350 0.001 0.000 0.280 30 E C -1.207 175.441 176.600 0.080 0.000 1.016 30 E CA -0.729 55.780 56.400 0.180 0.000 0.830 30 E CB 1.330 31.079 29.700 0.081 0.000 1.081 30 E HN 0.487 nan 8.360 nan 0.000 0.395 31 Y N 2.369 122.588 120.300 -0.134 0.000 2.465 31 Y HA 0.149 4.699 4.550 0.001 0.000 0.331 31 Y C -0.650 175.071 175.900 -0.299 0.000 1.102 31 Y CA 0.689 58.481 58.100 -0.513 0.000 1.358 31 Y CB 0.800 39.019 38.460 -0.402 0.000 1.213 31 Y HN 0.645 nan 8.280 nan 0.000 0.525 32 D N 4.303 124.319 120.400 -0.640 0.000 2.861 32 D HA 0.111 4.752 4.640 0.001 0.000 0.216 32 D C -1.043 174.971 176.300 -0.476 0.000 1.323 32 D CA -0.659 53.136 54.000 -0.342 0.000 0.917 32 D CB 1.006 41.677 40.800 -0.214 0.000 1.582 32 D HN 0.643 nan 8.370 nan 0.000 0.576 33 D N 2.143 122.402 120.400 -0.235 0.000 2.402 33 D HA 0.082 4.722 4.640 0.001 0.000 0.216 33 D C 1.092 177.446 176.300 0.089 0.000 1.128 33 D CA -0.020 53.923 54.000 -0.096 0.000 0.833 33 D CB 0.396 41.233 40.800 0.062 0.000 0.971 33 D HN 0.163 nan 8.370 nan 0.000 0.503 34 V N 0.619 120.540 119.914 0.012 0.000 2.521 34 V HA 0.081 4.202 4.120 0.001 0.000 0.239 34 V C 0.866 176.986 176.094 0.043 0.000 1.053 34 V CA 0.949 63.280 62.300 0.051 0.000 1.073 34 V CB -0.357 31.469 31.823 0.006 0.000 0.746 34 V HN 0.333 nan 8.190 nan 0.000 0.476 35 E N 1.587 121.753 120.200 -0.056 0.000 3.132 35 E HA 0.356 4.707 4.350 0.001 0.000 0.241 35 E C -2.974 173.507 176.600 -0.197 0.000 1.196 35 E CA -1.731 54.609 56.400 -0.100 0.000 0.869 35 E CB 1.218 30.879 29.700 -0.064 0.000 1.387 35 E HN 0.352 nan 8.360 nan 0.000 0.393 36 P HA 0.217 nan 4.420 nan 0.000 0.281 36 P C 0.006 177.093 177.300 -0.354 0.000 1.264 36 P CA -0.391 62.475 63.100 -0.390 0.000 0.824 36 P CB 2.134 33.486 31.700 -0.580 0.000 1.092 37 E N -0.142 119.889 120.200 -0.281 0.000 2.166 37 E HA 0.107 4.458 4.350 0.001 0.000 0.192 37 E C 0.015 176.441 176.600 -0.290 0.000 0.967 37 E CA 0.440 56.703 56.400 -0.228 0.000 0.840 37 E CB 0.104 29.727 29.700 -0.129 0.000 0.795 37 E HN 0.367 nan 8.360 nan 0.000 0.470 38 I N 0.785 121.173 120.570 -0.304 0.000 2.433 38 I HA 0.190 4.361 4.170 0.001 0.000 0.292 38 I C -0.888 174.978 176.117 -0.417 0.000 1.001 38 I CA -0.708 60.384 61.300 -0.346 0.000 1.119 38 I CB 2.079 39.930 38.000 -0.248 0.000 1.289 38 I HN -0.259 nan 8.210 nan 0.000 0.438 39 V N 7.134 126.728 119.914 -0.534 0.000 2.398 39 V HA 0.464 4.584 4.120 0.001 0.000 0.286 39 V C 0.009 176.001 176.094 -0.170 0.000 1.026 39 V CA -0.478 61.559 62.300 -0.439 0.000 0.868 39 V CB 1.413 32.849 31.823 -0.644 0.000 0.982 39 V HN 0.460 nan 8.190 nan 0.000 0.443 40 I N 4.062 124.605 120.570 -0.045 0.000 2.362 40 I HA 0.404 4.575 4.170 0.001 0.000 0.289 40 I C 0.179 176.370 176.117 0.124 0.000 0.994 40 I CA -0.087 61.256 61.300 0.072 0.000 1.158 40 I CB 1.874 39.925 38.000 0.086 0.000 1.315 40 I HN 0.595 nan 8.210 nan 0.000 0.451 41 S N 7.711 123.528 115.700 0.195 0.000 2.433 41 S HA 0.655 5.125 4.470 0.001 0.000 0.310 41 S C -0.693 174.036 174.600 0.214 0.000 1.097 41 S CA -0.509 57.813 58.200 0.204 0.000 1.103 41 S CB 0.496 63.853 63.200 0.263 0.000 0.992 41 S HN 0.464 nan 8.310 nan 0.000 0.469 42 I N 4.450 125.113 120.570 0.155 0.000 2.355 42 I HA 0.589 4.759 4.170 0.001 0.000 0.288 42 I C 1.048 177.213 176.117 0.080 0.000 0.999 42 I CA -0.282 61.098 61.300 0.133 0.000 1.163 42 I CB 1.582 39.655 38.000 0.122 0.000 1.316 42 I HN 0.990 nan 8.210 nan 0.000 0.454 43 G N 3.556 112.372 108.800 0.027 0.000 2.370 43 G HA2 0.265 4.226 3.960 0.001 0.000 0.174 43 G HA3 0.265 4.226 3.960 0.001 0.000 0.174 43 G C 0.297 174.956 174.900 -0.401 0.000 1.002 43 G CA -0.119 44.931 45.100 -0.084 0.000 0.730 43 G HN 1.326 nan 8.290 nan 0.000 0.497 44 G N -0.190 108.267 108.800 -0.571 0.000 2.483 44 G HA2 0.175 4.136 3.960 0.001 0.000 0.521 44 G HA3 0.175 4.136 3.960 0.001 0.000 0.521 44 G C 0.107 174.929 174.900 -0.129 0.000 1.278 44 G CA 0.551 45.068 45.100 -0.971 0.000 0.965 44 G HN 0.293 nan 8.290 nan 0.000 0.504 45 D N 0.162 120.593 120.400 0.052 0.000 2.178 45 D HA 0.022 4.662 4.640 0.001 0.000 0.202 45 D C 2.523 179.007 176.300 0.306 0.000 0.974 45 D CA 2.128 56.320 54.000 0.320 0.000 0.841 45 D CB -0.720 40.312 40.800 0.387 0.000 0.953 45 D HN 0.767 nan 8.370 nan 0.000 0.478 46 G N 0.155 109.066 108.800 0.185 0.000 2.421 46 G HA2 -0.257 3.704 3.960 0.001 0.000 0.216 46 G HA3 -0.257 3.704 3.960 0.001 0.000 0.216 46 G C 1.707 176.694 174.900 0.145 0.000 1.171 46 G CA 1.462 46.663 45.100 0.167 0.000 0.775 46 G HN 0.228 nan 8.290 nan 0.000 0.543 47 T N 0.585 115.201 114.554 0.103 0.000 2.746 47 T HA -0.116 4.234 4.350 0.001 0.000 0.267 47 T C 1.942 176.734 174.700 0.153 0.000 1.039 47 T CA 1.149 63.304 62.100 0.092 0.000 1.142 47 T CB -0.290 68.615 68.868 0.062 0.000 0.866 47 T HN 0.246 nan 8.240 nan 0.000 0.444 48 F N 1.418 121.418 119.950 0.083 0.000 2.102 48 F HA -0.053 4.475 4.527 0.001 0.000 0.298 48 F C 1.883 177.715 175.800 0.053 0.000 1.105 48 F CA 0.776 58.822 58.000 0.076 0.000 1.239 48 F CB -0.378 38.679 39.000 0.095 0.000 0.991 48 F HN -0.035 nan 8.300 nan 0.000 0.474 49 L N 0.014 121.422 121.223 0.308 0.000 2.051 49 L HA -0.283 4.058 4.340 0.001 0.000 0.214 49 L C 2.624 179.777 176.870 0.472 0.000 1.076 49 L CA 1.892 56.947 54.840 0.357 0.000 0.758 49 L CB -1.567 40.756 42.059 0.439 0.000 0.890 49 L HN 0.126 nan 8.230 nan 0.000 0.433 50 S N -1.281 114.565 115.700 0.244 0.000 2.383 50 S HA -0.087 4.384 4.470 0.001 0.000 0.227 50 S C 2.087 176.739 174.600 0.086 0.000 1.026 50 S CA 0.937 59.195 58.200 0.096 0.000 0.981 50 S CB -0.210 62.956 63.200 -0.057 0.000 0.818 50 S HN 0.534 nan 8.310 nan 0.000 0.472 51 A N 0.959 123.804 122.820 0.042 0.000 1.873 51 A HA -0.049 4.272 4.320 0.001 0.000 0.215 51 A C 1.870 179.533 177.584 0.132 0.000 1.186 51 A CA 1.403 53.490 52.037 0.083 0.000 0.616 51 A CB -0.931 18.092 19.000 0.039 0.000 0.823 51 A HN 0.528 nan 8.150 nan 0.000 0.442 52 F N 0.716 120.462 119.950 -0.338 0.000 2.091 52 F HA -0.285 4.242 4.527 0.001 0.000 0.299 52 F C 2.132 177.805 175.800 -0.212 0.000 1.103 52 F CA 2.552 60.239 58.000 -0.520 0.000 1.228 52 F CB -0.656 37.894 39.000 -0.750 0.000 0.984 52 F HN 0.400 nan 8.300 nan 0.000 0.477 53 H N -0.818 118.126 119.070 -0.211 0.000 2.495 53 H HA -0.050 4.506 4.556 0.001 0.000 0.287 53 H C 2.198 177.391 175.328 -0.224 0.000 1.033 53 H CA 1.385 57.281 56.048 -0.253 0.000 1.307 53 H CB -0.250 29.547 29.762 0.059 0.000 1.401 53 H HN 0.443 nan 8.280 nan 0.000 0.555 54 Q N -0.451 119.279 119.800 -0.117 0.000 2.167 54 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 54 Q C 0.023 175.667 176.000 -0.593 0.000 0.970 54 Q CA 1.131 56.721 55.803 -0.353 0.000 0.855 54 Q CB 0.352 28.846 28.738 -0.408 0.000 0.911 54 Q HN 0.535 nan 8.270 nan 0.000 0.438 55 Y N -0.562 119.673 120.300 -0.109 0.000 2.672 55 Y HA 0.144 4.695 4.550 0.001 0.000 0.272 55 Y C 0.429 176.227 175.900 -0.170 0.000 1.055 55 Y CA -0.419 57.617 58.100 -0.106 0.000 1.151 55 Y CB 0.323 38.744 38.460 -0.066 0.000 1.190 55 Y HN 0.207 nan 8.280 nan 0.000 0.574 56 E N -0.892 119.176 120.200 -0.220 0.000 2.482 56 E HA -0.068 4.283 4.350 0.001 0.000 0.196 56 E C 0.817 177.326 176.600 -0.151 0.000 1.047 56 E CA 0.706 56.899 56.400 -0.345 0.000 0.869 56 E CB 0.215 29.552 29.700 -0.606 0.000 0.836 56 E HN 0.300 nan 8.360 nan 0.000 0.520 57 E N 1.051 121.205 120.200 -0.077 0.000 2.371 57 E HA 0.033 4.383 4.350 0.001 0.000 0.194 57 E C 1.126 177.722 176.600 -0.006 0.000 1.012 57 E CA 0.359 56.737 56.400 -0.037 0.000 0.860 57 E CB 0.242 29.924 29.700 -0.031 0.000 0.811 57 E HN 0.314 nan 8.360 nan 0.000 0.502 58 R N 0.475 120.985 120.500 0.017 0.000 2.613 58 R HA 0.297 4.638 4.340 0.001 0.000 0.361 58 R C 1.746 178.059 176.300 0.022 0.000 1.072 58 R CA -0.131 55.977 56.100 0.014 0.000 1.089 58 R CB 0.277 30.581 30.300 0.007 0.000 1.343 58 R HN 0.048 nan 8.270 nan 0.000 0.571 59 L N 0.314 121.571 121.223 0.056 0.000 2.127 59 L HA -0.207 4.134 4.340 0.001 0.000 0.211 59 L C 1.631 178.604 176.870 0.172 0.000 1.089 59 L CA 1.403 56.321 54.840 0.130 0.000 0.757 59 L CB -0.222 41.897 42.059 0.100 0.000 0.899 59 L HN 0.154 nan 8.230 nan 0.000 0.434 60 D N -0.542 119.937 120.400 0.132 0.000 2.348 60 D HA -0.129 4.512 4.640 0.001 0.000 0.216 60 D C 1.861 178.216 176.300 0.091 0.000 0.970 60 D CA 0.636 54.737 54.000 0.168 0.000 0.889 60 D CB 0.304 41.167 40.800 0.105 0.000 0.912 60 D HN 0.310 nan 8.370 nan 0.000 0.524 61 E N -0.662 119.556 120.200 0.032 0.000 2.389 61 E HA 0.150 4.500 4.350 0.001 0.000 0.199 61 E C 0.580 177.121 176.600 -0.099 0.000 0.978 61 E CA 0.081 56.456 56.400 -0.041 0.000 0.912 61 E CB 1.288 30.947 29.700 -0.067 0.000 0.907 61 E HN 0.342 nan 8.360 nan 0.000 0.494 62 I N 1.134 121.633 120.570 -0.119 0.000 2.525 62 I HA 0.402 4.573 4.170 0.001 0.000 0.301 62 I C -0.364 175.602 176.117 -0.251 0.000 0.992 62 I CA -1.010 60.093 61.300 -0.327 0.000 1.162 62 I CB 1.864 39.477 38.000 -0.646 0.000 1.332 62 I HN -0.149 nan 8.210 nan 0.000 0.458 63 A N 5.795 128.410 122.820 -0.341 0.000 2.318 63 A HA 0.755 5.076 4.320 0.001 0.000 0.324 63 A C -1.050 176.284 177.584 -0.415 0.000 1.170 63 A CA -0.336 51.556 52.037 -0.240 0.000 0.810 63 A CB 0.417 19.258 19.000 -0.266 0.000 1.198 63 A HN 0.509 nan 8.150 nan 0.000 0.484 64 F N 1.470 121.303 119.950 -0.195 0.000 2.399 64 F HA 0.635 5.162 4.527 0.001 0.000 0.334 64 F C 0.319 176.141 175.800 0.037 0.000 1.097 64 F CA -0.273 57.633 58.000 -0.158 0.000 1.076 64 F CB 1.523 40.349 39.000 -0.291 0.000 1.162 64 F HN 0.316 nan 8.300 nan 0.000 0.495 65 I N 1.749 122.508 120.570 0.314 0.000 2.499 65 I HA 0.468 4.638 4.170 0.001 0.000 0.288 65 I C -0.062 176.333 176.117 0.465 0.000 1.048 65 I CA -0.718 60.810 61.300 0.380 0.000 1.062 65 I CB 1.985 40.100 38.000 0.192 0.000 1.238 65 I HN 0.681 nan 8.210 nan 0.000 0.426 66 G N 6.730 115.860 108.800 0.550 0.000 2.379 66 G HA2 0.792 4.753 3.960 0.001 0.000 0.327 66 G HA3 0.792 4.753 3.960 0.001 0.000 0.327 66 G C -0.853 174.311 174.900 0.441 0.000 1.145 66 G CA -0.421 44.985 45.100 0.509 0.000 0.905 66 G HN 0.489 nan 8.290 nan 0.000 0.466 67 I N 1.729 122.511 120.570 0.353 0.000 2.436 67 I HA 0.233 4.403 4.170 0.001 0.000 0.289 67 I C -0.887 175.409 176.117 0.298 0.000 1.010 67 I CA -0.954 60.547 61.300 0.334 0.000 1.098 67 I CB 2.315 40.460 38.000 0.242 0.000 1.266 67 I HN 0.422 nan 8.210 nan 0.000 0.434 68 H N 6.025 125.221 119.070 0.210 0.000 2.691 68 H HA 0.359 4.916 4.556 0.001 0.000 0.281 68 H C -0.366 175.040 175.328 0.129 0.000 1.121 68 H CA -0.588 55.552 56.048 0.152 0.000 1.254 68 H CB 0.712 30.571 29.762 0.162 0.000 1.390 68 H HN 0.708 nan 8.280 nan 0.000 0.491 72 L N -0.230 121.002 121.223 0.014 0.000 0.631 72 L HA -0.056 4.284 4.340 0.001 0.000 0.356 72 L C 0.880 177.823 176.870 0.122 0.000 1.053 72 L CA 1.570 56.474 54.840 0.108 0.000 1.222 72 L CB -1.465 40.606 42.059 0.020 0.000 0.053 72 L HN 0.562 nan 8.230 nan 0.000 0.105 73 G N -1.840 107.043 108.800 0.138 0.000 3.193 73 G HA2 0.589 4.550 3.960 0.001 0.000 0.186 73 G HA3 0.589 4.550 3.960 0.001 0.000 0.186 73 G C -0.016 174.610 174.900 -0.456 0.000 1.536 73 G CA 0.354 45.451 45.100 -0.005 0.000 0.943 73 G HN 0.604 nan 8.290 nan 0.000 0.781 74 F N -1.048 118.873 119.950 -0.048 0.000 2.789 74 F HA 0.411 4.938 4.527 0.001 0.000 0.320 74 F C 1.056 176.588 175.800 -0.446 0.000 1.079 74 F CA -0.142 57.749 58.000 -0.182 0.000 1.205 74 F CB 0.818 39.641 39.000 -0.294 0.000 1.046 74 F HN 0.177 nan 8.300 nan 0.000 0.586 75 Y N 0.267 120.543 120.300 -0.039 0.000 2.607 75 Y HA 0.657 5.207 4.550 0.001 0.000 0.266 75 Y C 0.480 176.170 175.900 -0.350 0.000 1.178 75 Y CA -0.816 57.033 58.100 -0.417 0.000 1.226 75 Y CB -0.109 37.828 38.460 -0.872 0.000 1.144 75 Y HN -0.103 nan 8.280 nan 0.000 0.528 76 A N -0.298 122.529 122.820 0.012 0.000 2.374 76 A HA 0.556 4.877 4.320 0.001 0.000 0.305 76 A C -0.606 177.080 177.584 0.170 0.000 1.053 76 A CA -0.494 51.644 52.037 0.169 0.000 0.726 76 A CB 0.947 20.119 19.000 0.287 0.000 1.229 76 A HN 0.073 nan 8.150 nan 0.000 0.431 77 D N 1.034 121.543 120.400 0.183 0.000 2.462 77 D HA 0.241 4.881 4.640 0.001 0.000 0.221 77 D C -1.160 174.972 176.300 -0.281 0.000 1.173 77 D CA 0.334 54.353 54.000 0.032 0.000 0.831 77 D CB 0.085 40.908 40.800 0.038 0.000 1.001 77 D HN 0.505 nan 8.370 nan 0.000 0.499 78 W N 0.996 122.391 121.300 0.159 0.000 2.683 78 W HA 0.474 5.135 4.660 0.001 0.000 0.329 78 W C 0.157 176.749 176.519 0.122 0.000 1.037 78 W CA -0.970 56.448 57.345 0.122 0.000 1.232 78 W CB 1.193 30.720 29.460 0.110 0.000 1.390 78 W HN -0.416 nan 8.180 nan 0.000 0.465 79 R N 3.340 124.018 120.500 0.297 0.000 2.457 79 R HA 0.253 4.593 4.340 0.001 0.000 0.284 79 R C -1.565 174.871 176.300 0.225 0.000 1.024 79 R CA -1.559 54.672 56.100 0.218 0.000 1.025 79 R CB 0.895 31.270 30.300 0.125 0.000 1.063 79 R HN 0.171 nan 8.270 nan 0.000 0.493 80 P HA -0.013 nan 4.420 nan 0.000 0.263 80 P C -0.048 177.315 177.300 0.104 0.000 1.386 80 P CA 0.646 63.831 63.100 0.141 0.000 0.797 80 P CB 0.294 32.072 31.700 0.130 0.000 1.381 81 A N -0.300 122.585 122.820 0.107 0.000 2.287 81 A HA 0.131 4.452 4.320 0.001 0.000 0.214 81 A C 1.781 179.421 177.584 0.093 0.000 1.228 81 A CA 0.057 52.142 52.037 0.080 0.000 0.939 81 A CB -0.097 18.941 19.000 0.063 0.000 0.992 81 A HN 0.062 nan 8.150 nan 0.000 0.502 82 E N 0.563 120.855 120.200 0.154 0.000 2.511 82 E HA 0.114 4.465 4.350 0.001 0.000 0.196 82 E C 1.898 178.587 176.600 0.148 0.000 1.066 82 E CA 0.365 56.895 56.400 0.218 0.000 0.871 82 E CB -0.073 29.869 29.700 0.403 0.000 0.863 82 E HN 0.604 nan 8.360 nan 0.000 0.520 83 A N 1.889 124.749 122.820 0.068 0.000 1.917 83 A HA -0.276 4.045 4.320 0.001 0.000 0.219 83 A C 1.592 179.095 177.584 -0.135 0.000 1.182 83 A CA 1.902 53.904 52.037 -0.059 0.000 0.633 83 A CB -0.304 18.685 19.000 -0.017 0.000 0.819 83 A HN 0.116 nan 8.150 nan 0.000 0.448 84 D N 0.092 120.447 120.400 -0.075 0.000 2.097 84 D HA -0.169 4.472 4.640 0.001 0.000 0.195 84 D C 2.009 178.241 176.300 -0.113 0.000 0.989 84 D CA 1.854 55.797 54.000 -0.094 0.000 0.827 84 D CB -0.353 40.421 40.800 -0.044 0.000 0.966 84 D HN 0.803 nan 8.370 nan 0.000 0.456 85 K N 0.248 120.609 120.400 -0.065 0.000 2.288 85 K HA -0.040 4.280 4.320 0.001 0.000 0.201 85 K C 2.027 178.511 176.600 -0.194 0.000 1.048 85 K CA 0.469 56.724 56.287 -0.055 0.000 0.956 85 K CB -0.189 32.347 32.500 0.058 0.000 0.746 85 K HN 0.057 nan 8.250 nan 0.000 0.461 86 L N 1.551 122.536 121.223 -0.396 0.000 2.072 86 L HA -0.071 4.269 4.340 0.001 0.000 0.205 86 L C 2.111 178.669 176.870 -0.521 0.000 1.079 86 L CA 1.170 55.524 54.840 -0.811 0.000 0.752 86 L CB -0.194 41.123 42.059 -1.238 0.000 0.906 86 L HN -0.007 nan 8.230 nan 0.000 0.436 87 V N 0.556 120.229 119.914 -0.403 0.000 2.287 87 V HA -0.348 3.772 4.120 0.001 0.000 0.248 87 V C 3.073 178.959 176.094 -0.347 0.000 1.053 87 V CA 2.540 64.558 62.300 -0.470 0.000 1.027 87 V CB -1.328 30.104 31.823 -0.652 0.000 0.646 87 V HN 0.643 nan 8.190 nan 0.000 0.447 88 K N -0.082 120.168 120.400 -0.250 0.000 2.009 88 K HA -0.166 4.155 4.320 0.001 0.000 0.210 88 K C 2.017 178.518 176.600 -0.164 0.000 1.049 88 K CA 2.170 58.347 56.287 -0.184 0.000 0.929 88 K CB -1.120 31.331 32.500 -0.081 0.000 0.714 88 K HN 0.527 nan 8.250 nan 0.000 0.440 89 L N -0.032 121.114 121.223 -0.127 0.000 2.191 89 L HA 0.019 4.360 4.340 0.001 0.000 0.212 89 L C 1.648 178.607 176.870 0.148 0.000 1.103 89 L CA 0.215 55.062 54.840 0.012 0.000 0.769 89 L CB -0.511 41.522 42.059 -0.043 0.000 0.908 89 L HN 0.291 nan 8.230 nan 0.000 0.438 96 Q N 3.594 123.423 119.800 0.049 0.000 2.342 96 Q HA 0.660 5.001 4.340 0.001 0.000 0.267 96 Q C -1.378 174.730 176.000 0.180 0.000 1.038 96 Q CA -1.216 54.636 55.803 0.080 0.000 0.832 96 Q CB 2.175 30.944 28.738 0.053 0.000 1.323 96 Q HN 0.693 nan 8.270 nan 0.000 0.448 97 K N 1.385 121.887 120.400 0.171 0.000 2.250 97 K HA 0.519 4.839 4.320 0.001 0.000 0.280 97 K C -0.859 175.848 176.600 0.178 0.000 1.098 97 K CA -0.320 56.066 56.287 0.165 0.000 0.916 97 K CB 1.038 33.588 32.500 0.083 0.000 1.209 97 K HN 0.537 nan 8.250 nan 0.000 0.461 98 V N 2.098 122.148 119.914 0.227 0.000 2.472 98 V HA 0.254 4.375 4.120 0.001 0.000 0.290 98 V C 0.176 176.475 176.094 0.341 0.000 1.037 98 V CA -0.882 61.566 62.300 0.247 0.000 0.908 98 V CB 1.527 33.465 31.823 0.191 0.000 0.985 98 V HN 0.783 nan 8.190 nan 0.000 0.454 99 S N 3.958 119.866 115.700 0.346 0.000 2.451 99 S HA 0.720 5.191 4.470 0.001 0.000 0.301 99 S C -1.119 173.713 174.600 0.387 0.000 1.116 99 S CA -0.626 57.769 58.200 0.326 0.000 1.093 99 S CB 0.985 64.360 63.200 0.292 0.000 1.017 99 S HN 0.435 nan 8.310 nan 0.000 0.482 100 Y N 1.836 122.215 120.300 0.130 0.000 2.387 100 Y HA 0.561 5.112 4.550 0.001 0.000 0.330 100 Y C -2.383 173.516 175.900 -0.002 0.000 1.133 100 Y CA -2.750 55.385 58.100 0.058 0.000 1.152 100 Y CB 0.859 39.392 38.460 0.121 0.000 1.215 100 Y HN 0.505 nan 8.280 nan 0.000 0.466 101 P HA 0.309 nan 4.420 nan 0.000 0.275 101 P C -0.803 176.506 177.300 0.015 0.000 1.228 101 P CA -0.060 63.057 63.100 0.028 0.000 0.786 101 P CB 0.850 32.536 31.700 -0.024 0.000 0.927 102 L N 1.385 122.615 121.223 0.011 0.000 2.286 102 L HA 0.609 4.950 4.340 0.001 0.000 0.265 102 L C -0.376 176.507 176.870 0.023 0.000 1.012 102 L CA -1.239 53.606 54.840 0.010 0.000 0.818 102 L CB 1.217 43.304 42.059 0.047 0.000 1.337 102 L HN 0.171 nan 8.230 nan 0.000 0.438 103 L N 1.702 122.951 121.223 0.043 0.000 2.305 103 L HA 0.422 4.763 4.340 0.001 0.000 0.284 103 L C -0.353 176.583 176.870 0.111 0.000 1.013 103 L CA -0.164 54.713 54.840 0.062 0.000 0.819 103 L CB 1.174 43.258 42.059 0.041 0.000 1.227 103 L HN 0.435 nan 8.230 nan 0.000 0.417 104 K N 3.235 123.697 120.400 0.104 0.000 2.227 104 K HA 0.487 4.807 4.320 0.001 0.000 0.280 104 K C -0.980 175.706 176.600 0.143 0.000 1.041 104 K CA -0.227 56.124 56.287 0.107 0.000 0.905 104 K CB 0.704 33.239 32.500 0.059 0.000 1.068 104 K HN 0.732 nan 8.250 nan 0.000 0.470 105 T N 3.137 117.786 114.554 0.159 0.000 2.779 105 T HA 0.244 4.595 4.350 0.001 0.000 0.280 105 T C -0.887 173.826 174.700 0.021 0.000 0.987 105 T CA -0.558 61.600 62.100 0.097 0.000 0.966 105 T CB 1.503 70.499 68.868 0.213 0.000 0.933 105 T HN 0.498 nan 8.240 nan 0.000 0.442 106 T N 3.119 117.603 114.554 -0.117 0.000 2.772 106 T HA 0.453 4.804 4.350 0.001 0.000 0.288 106 T C -0.096 174.481 174.700 -0.205 0.000 0.994 106 T CA -0.511 61.511 62.100 -0.129 0.000 0.951 106 T CB 0.878 69.671 68.868 -0.125 0.000 0.933 106 T HN 0.326 nan 8.240 nan 0.000 0.447 107 V N 5.246 125.051 119.914 -0.183 0.000 2.350 107 V HA 0.378 4.498 4.120 0.001 0.000 0.276 107 V C 0.244 176.032 176.094 -0.511 0.000 1.028 107 V CA -0.740 61.344 62.300 -0.359 0.000 0.860 107 V CB 0.934 32.545 31.823 -0.352 0.000 0.990 107 V HN 0.698 nan 8.190 nan 0.000 0.453 108 K N 4.342 124.446 120.400 -0.493 0.000 2.182 108 K HA 0.613 4.934 4.320 0.001 0.000 0.262 108 K C -1.424 174.902 176.600 -0.457 0.000 0.957 108 K CA -0.584 55.481 56.287 -0.369 0.000 0.842 108 K CB 2.012 34.412 32.500 -0.166 0.000 1.099 108 K HN 0.523 nan 8.250 nan 0.000 0.438 109 Y N -1.214 119.108 120.300 0.036 0.000 2.528 109 Y HA 0.283 4.834 4.550 0.001 0.000 0.335 109 Y C 1.438 177.366 175.900 0.046 0.000 1.093 109 Y CA -0.678 57.457 58.100 0.058 0.000 1.134 109 Y CB 1.611 40.113 38.460 0.069 0.000 1.253 109 Y HN 0.806 nan 8.280 nan 0.000 0.478 110 G N 0.839 109.770 108.800 0.218 0.000 2.880 110 G HA2 0.141 4.102 3.960 0.001 0.000 0.209 110 G HA3 0.141 4.102 3.960 0.001 0.000 0.209 110 G C 0.328 175.297 174.900 0.115 0.000 1.157 110 G CA 0.059 45.239 45.100 0.132 0.000 0.779 110 G HN 0.542 nan 8.290 nan 0.000 0.539 111 I N -3.556 117.096 120.570 0.136 0.000 3.076 111 I HA 0.699 4.870 4.170 0.001 0.000 0.313 111 I C 1.234 177.391 176.117 0.066 0.000 1.053 111 I CA -1.248 60.099 61.300 0.079 0.000 1.048 111 I CB 1.348 39.379 38.000 0.051 0.000 1.264 111 I HN -0.145 nan 8.210 nan 0.000 0.498 112 G N 1.561 110.381 108.800 0.034 0.000 3.324 112 G HA2 0.029 3.989 3.960 0.001 0.000 0.232 112 G HA3 0.029 3.989 3.960 0.001 0.000 0.232 112 G C 0.131 175.035 174.900 0.008 0.000 1.213 112 G CA -0.041 45.073 45.100 0.023 0.000 1.637 112 G HN 0.631 nan 8.290 nan 0.000 0.572 113 K N -0.080 120.328 120.400 0.012 0.000 2.270 113 K HA 0.625 4.945 4.320 0.001 0.000 0.255 113 K C 0.440 177.079 176.600 0.065 0.000 0.936 113 K CA -0.716 55.554 56.287 -0.028 0.000 0.809 113 K CB 0.987 33.374 32.500 -0.189 0.000 1.131 113 K HN 0.125 nan 8.250 nan 0.000 0.427 114 K N 2.399 122.833 120.400 0.056 0.000 2.138 114 K HA 0.117 4.438 4.320 0.001 0.000 0.251 114 K C -0.211 176.515 176.600 0.211 0.000 1.015 114 K CA 0.047 56.393 56.287 0.099 0.000 0.917 114 K CB -0.259 32.269 32.500 0.046 0.000 1.021 114 K HN 0.816 nan 8.250 nan 0.000 0.485 115 E N -0.055 120.243 120.200 0.163 0.000 2.481 115 E HA 0.349 4.699 4.350 0.001 0.000 0.263 115 E C -0.030 176.645 176.600 0.126 0.000 0.992 115 E CA 0.076 56.559 56.400 0.139 0.000 0.938 115 E CB 0.616 30.326 29.700 0.016 0.000 0.933 115 E HN 0.669 nan 8.360 nan 0.000 0.453 116 A N 3.106 126.015 122.820 0.148 0.000 2.318 116 A HA 0.539 4.860 4.320 0.001 0.000 0.324 116 A C -0.269 177.166 177.584 -0.248 0.000 1.170 116 A CA -0.575 51.443 52.037 -0.032 0.000 0.810 116 A CB 1.292 20.373 19.000 0.134 0.000 1.198 116 A HN 0.713 nan 8.150 nan 0.000 0.484 117 T N -0.423 113.887 114.554 -0.407 0.000 2.856 117 T HA 0.743 5.094 4.350 0.001 0.000 0.283 117 T C -0.972 173.381 174.700 -0.578 0.000 1.008 117 T CA -0.429 61.469 62.100 -0.336 0.000 0.997 117 T CB 0.864 69.639 68.868 -0.155 0.000 0.992 117 T HN 0.414 nan 8.240 nan 0.000 0.454 118 Y N 0.453 120.783 120.300 0.051 0.000 2.477 118 Y HA 0.605 5.156 4.550 0.001 0.000 0.347 118 Y C -0.409 175.548 175.900 0.095 0.000 0.981 118 Y CA -1.413 56.738 58.100 0.086 0.000 1.033 118 Y CB 1.905 40.428 38.460 0.105 0.000 1.245 118 Y HN 0.589 nan 8.280 nan 0.000 0.455 119 L N 2.900 124.280 121.223 0.261 0.000 2.295 119 L HA 0.858 5.198 4.340 0.001 0.000 0.285 119 L C -0.254 176.813 176.870 0.327 0.000 1.035 119 L CA -0.836 54.140 54.840 0.227 0.000 0.806 119 L CB 1.447 43.596 42.059 0.150 0.000 1.214 119 L HN 0.798 nan 8.230 nan 0.000 0.426 120 A N 2.593 125.564 122.820 0.253 0.000 2.342 120 A HA 0.517 4.838 4.320 0.001 0.000 0.323 120 A C 0.050 177.654 177.584 0.033 0.000 1.125 120 A CA -0.464 51.699 52.037 0.210 0.000 0.785 120 A CB 1.502 20.580 19.000 0.130 0.000 1.221 120 A HN 0.706 nan 8.150 nan 0.000 0.463 121 L N 1.778 122.921 121.223 -0.134 0.000 2.249 121 L HA 0.164 4.504 4.340 0.001 0.000 0.207 121 L C 1.254 178.077 176.870 -0.079 0.000 1.090 121 L CA 1.767 56.378 54.840 -0.382 0.000 0.802 121 L CB -0.389 41.149 42.059 -0.867 0.000 0.947 121 L HN 0.750 nan 8.230 nan 0.000 0.453 122 N N -0.842 117.863 118.700 0.009 0.000 2.530 122 N HA 0.155 4.896 4.740 0.001 0.000 0.216 122 N C -0.448 175.082 175.510 0.033 0.000 1.031 122 N CA 0.664 53.759 53.050 0.076 0.000 1.063 122 N CB 0.286 38.844 38.487 0.117 0.000 1.346 122 N HN 0.298 nan 8.380 nan 0.000 0.515 123 E N -1.615 118.600 120.200 0.025 0.000 2.423 123 E HA 0.486 4.837 4.350 0.001 0.000 0.280 123 E C -1.445 175.156 176.600 0.001 0.000 1.030 123 E CA -0.739 55.661 56.400 0.000 0.000 0.812 123 E CB 1.623 31.343 29.700 0.033 0.000 1.313 123 E HN -0.026 nan 8.360 nan 0.000 0.456 124 S N 0.326 116.009 115.700 -0.028 0.000 2.473 124 S HA 0.754 5.225 4.470 0.001 0.000 0.307 124 S C -0.803 173.792 174.600 -0.008 0.000 1.094 124 S CA -0.319 57.894 58.200 0.021 0.000 1.070 124 S CB 0.534 63.841 63.200 0.179 0.000 1.019 124 S HN 0.588 nan 8.310 nan 0.000 0.480 125 T N 0.832 115.403 114.554 0.029 0.000 2.908 125 T HA 0.783 5.133 4.350 0.001 0.000 0.290 125 T C -0.897 173.816 174.700 0.021 0.000 1.034 125 T CA -0.714 61.402 62.100 0.028 0.000 1.010 125 T CB 1.327 70.240 68.868 0.076 0.000 1.068 125 T HN 0.412 nan 8.240 nan 0.000 0.481 126 V N 2.397 122.293 119.914 -0.029 0.000 2.531 126 V HA 0.621 4.742 4.120 0.001 0.000 0.301 126 V C -0.255 175.616 176.094 -0.373 0.000 1.034 126 V CA -0.838 61.415 62.300 -0.078 0.000 0.865 126 V CB 1.528 33.355 31.823 0.008 0.000 0.995 126 V HN 0.962 nan 8.190 nan 0.000 0.424 127 K N 1.645 121.881 120.400 -0.274 0.000 2.433 127 K HA 0.685 5.006 4.320 0.001 0.000 0.252 127 K C -0.044 176.524 176.600 -0.052 0.000 1.015 127 K CA -0.707 55.313 56.287 -0.445 0.000 0.860 127 K CB 2.295 34.685 32.500 -0.183 0.000 1.359 127 K HN 0.750 nan 8.250 nan 0.000 0.452 128 S N -0.494 115.240 115.700 0.057 0.000 2.626 128 S HA 0.089 4.560 4.470 0.001 0.000 0.257 128 S C 0.508 175.152 174.600 0.073 0.000 1.288 128 S CA -0.441 57.876 58.200 0.195 0.000 0.980 128 S CB 0.977 64.310 63.200 0.221 0.000 0.975 128 S HN 0.460 nan 8.310 nan 0.000 0.577 129 S N 0.037 115.747 115.700 0.016 0.000 2.597 129 S HA 0.500 4.971 4.470 0.001 0.000 0.224 129 S C 0.998 175.606 174.600 0.014 0.000 0.955 129 S CA 0.041 58.249 58.200 0.014 0.000 0.933 129 S CB -0.145 63.052 63.200 -0.005 0.000 0.788 129 S HN 1.124 nan 8.310 nan 0.000 0.488 130 G N 0.755 109.570 108.800 0.024 0.000 3.815 130 G HA2 0.167 4.128 3.960 0.001 0.000 0.112 130 G HA3 0.167 4.128 3.960 0.001 0.000 0.112 130 G C 0.420 175.340 174.900 0.033 0.000 2.124 130 G CA -0.089 45.025 45.100 0.023 0.000 0.991 130 G HN 0.530 nan 8.290 nan 0.000 0.287 131 G N 1.838 110.655 108.800 0.028 0.000 2.529 131 G HA2 0.517 4.478 3.960 0.001 0.000 0.277 131 G HA3 0.517 4.478 3.960 0.001 0.000 0.277 131 G C -1.870 173.068 174.900 0.063 0.000 1.383 131 G CA 0.046 45.167 45.100 0.035 0.000 1.050 131 G HN 0.505 nan 8.290 nan 0.000 0.526 132 P HA 0.132 nan 4.420 nan 0.000 0.269 132 P C -1.160 176.228 177.300 0.146 0.000 1.209 132 P CA -0.093 63.056 63.100 0.081 0.000 0.776 132 P CB 0.716 32.435 31.700 0.031 0.000 0.876 133 F N 4.042 124.017 119.950 0.042 0.000 2.385 133 F HA 0.404 4.932 4.527 0.001 0.000 0.360 133 F C -0.971 174.903 175.800 0.123 0.000 1.122 133 F CA -0.578 57.497 58.000 0.126 0.000 1.090 133 F CB 0.681 39.800 39.000 0.198 0.000 1.150 133 F HN 0.001 nan 8.300 nan 0.000 0.472 134 V N 6.985 126.689 119.914 -0.350 0.000 2.569 134 V HA 0.639 4.760 4.120 0.001 0.000 0.301 134 V C -1.029 174.902 176.094 -0.272 0.000 1.044 134 V CA -0.862 61.273 62.300 -0.274 0.000 0.874 134 V CB 1.511 33.290 31.823 -0.073 0.000 1.002 134 V HN 0.587 nan 8.190 nan 0.000 0.424 135 V N 2.827 122.611 119.914 -0.216 0.000 2.851 135 V HA 0.474 4.594 4.120 0.001 0.000 0.307 135 V C -1.260 174.862 176.094 0.046 0.000 1.129 135 V CA -0.603 61.626 62.300 -0.118 0.000 0.932 135 V CB 2.682 34.322 31.823 -0.305 0.000 1.024 135 V HN 0.895 nan 8.190 nan 0.000 0.426 136 D N 2.994 123.440 120.400 0.076 0.000 2.312 136 D HA 0.378 5.019 4.640 0.001 0.000 0.252 136 D C -0.379 175.964 176.300 0.073 0.000 1.150 136 D CA 0.141 54.221 54.000 0.132 0.000 0.870 136 D CB 2.013 42.925 40.800 0.188 0.000 1.153 136 D HN 0.236 nan 8.370 nan 0.000 0.457 137 V N 2.914 122.861 119.914 0.055 0.000 2.370 137 V HA 0.314 4.435 4.120 0.001 0.000 0.279 137 V C 0.310 176.424 176.094 0.033 0.000 1.029 137 V CA -0.710 61.620 62.300 0.050 0.000 0.870 137 V CB 1.697 33.598 31.823 0.130 0.000 0.984 137 V HN 0.216 nan 8.190 nan 0.000 0.451 138 V N 6.647 126.573 119.914 0.021 0.000 2.443 138 V HA 0.510 4.630 4.120 0.001 0.000 0.293 138 V C -0.312 175.774 176.094 -0.013 0.000 1.021 138 V CA -0.336 61.982 62.300 0.031 0.000 0.848 138 V CB 1.749 33.590 31.823 0.031 0.000 0.998 138 V HN 0.709 nan 8.190 nan 0.000 0.424 139 I N 4.865 125.442 120.570 0.012 0.000 2.362 139 I HA 0.448 4.619 4.170 0.001 0.000 0.289 139 I C 0.192 176.287 176.117 -0.037 0.000 0.994 139 I CA -0.582 60.690 61.300 -0.046 0.000 1.158 139 I CB 1.448 39.437 38.000 -0.019 0.000 1.315 139 I HN 0.660 nan 8.210 nan 0.000 0.451 140 N N 5.450 124.098 118.700 -0.086 0.000 2.716 140 N HA -0.227 4.513 4.740 0.001 0.000 0.250 140 N C -0.285 175.203 175.510 -0.038 0.000 1.033 140 N CA 1.258 54.254 53.050 -0.089 0.000 0.727 140 N CB -1.004 37.388 38.487 -0.157 0.000 0.950 140 N HN 0.799 nan 8.380 nan 0.000 0.541 141 D N -2.626 117.761 120.400 -0.020 0.000 3.070 141 D HA -0.206 4.435 4.640 0.001 0.000 0.210 141 D C -0.060 176.261 176.300 0.035 0.000 1.103 141 D CA 1.035 55.037 54.000 0.003 0.000 0.980 141 D CB -1.305 39.493 40.800 -0.004 0.000 1.100 141 D HN 0.579 nan 8.370 nan 0.000 0.423 142 I N 0.841 121.444 120.570 0.055 0.000 2.406 142 I HA 0.161 4.332 4.170 0.001 0.000 0.290 142 I C 0.681 176.891 176.117 0.156 0.000 0.999 142 I CA -1.069 60.292 61.300 0.101 0.000 1.124 142 I CB 1.528 39.585 38.000 0.094 0.000 1.289 142 I HN -0.087 nan 8.210 nan 0.000 0.441 143 H N 5.183 124.304 119.070 0.086 0.000 3.157 143 H HA -0.092 4.465 4.556 0.001 0.000 0.299 143 H C -0.092 175.333 175.328 0.160 0.000 0.961 143 H CA 0.767 56.879 56.048 0.106 0.000 1.428 143 H CB 0.540 30.338 29.762 0.060 0.000 1.459 143 H HN 0.558 nan 8.280 nan 0.000 0.566 144 F N 3.809 123.535 119.950 -0.374 0.000 2.419 144 F HA 0.214 4.741 4.527 0.001 0.000 0.283 144 F C 0.145 175.735 175.800 -0.349 0.000 1.044 144 F CA 0.775 58.640 58.000 -0.225 0.000 1.376 144 F CB 0.506 39.464 39.000 -0.069 0.000 1.131 144 F HN 0.774 nan 8.300 nan 0.000 0.585 145 E N 0.208 120.099 120.200 -0.515 0.000 2.407 145 E HA 0.244 4.594 4.350 0.001 0.000 0.279 145 E C -1.324 175.209 176.600 -0.112 0.000 1.012 145 E CA -1.049 55.161 56.400 -0.316 0.000 0.800 145 E CB 1.488 31.160 29.700 -0.048 0.000 1.276 145 E HN 0.125 nan 8.360 nan 0.000 0.452 146 R N 2.377 122.985 120.500 0.181 0.000 2.198 146 R HA 0.331 4.672 4.340 0.001 0.000 0.339 146 R C -1.420 175.047 176.300 0.278 0.000 1.020 146 R CA -0.454 55.814 56.100 0.280 0.000 0.864 146 R CB 0.461 30.951 30.300 0.317 0.000 1.105 146 R HN 0.515 nan 8.270 nan 0.000 0.463 147 F N 4.355 124.356 119.950 0.086 0.000 2.410 147 F HA 0.428 4.956 4.527 0.001 0.000 0.349 147 F C -0.399 175.343 175.800 -0.096 0.000 1.117 147 F CA -0.540 57.485 58.000 0.040 0.000 1.104 147 F CB 0.815 39.856 39.000 0.068 0.000 1.122 147 F HN 0.394 nan 8.300 nan 0.000 0.483 148 R N 4.232 124.210 120.500 -0.870 0.000 2.670 148 R HA 0.779 5.119 4.340 0.001 0.000 0.289 148 R C -0.641 175.028 176.300 -1.053 0.000 0.965 148 R CA -0.436 55.136 56.100 -0.879 0.000 0.899 148 R CB 1.703 31.210 30.300 -1.322 0.000 1.173 148 R HN 0.985 nan 8.270 nan 0.000 0.456 149 G N 1.743 110.329 108.800 -0.358 0.000 2.333 149 G HA2 -0.055 3.906 3.960 0.001 0.000 0.288 149 G HA3 -0.055 3.906 3.960 0.001 0.000 0.288 149 G C -0.710 174.386 174.900 0.326 0.000 1.286 149 G CA -0.502 44.562 45.100 -0.061 0.000 0.865 149 G HN 0.495 nan 8.290 nan 0.000 0.506 150 D N -0.251 120.319 120.400 0.285 0.000 2.183 150 D HA 0.391 5.032 4.640 0.001 0.000 0.203 150 D C 1.323 177.649 176.300 0.043 0.000 0.969 150 D CA 2.443 56.548 54.000 0.175 0.000 0.842 150 D CB 0.248 41.113 40.800 0.109 0.000 0.957 150 D HN 1.113 nan 8.370 nan 0.000 0.484 151 G N -1.588 107.283 108.800 0.120 0.000 2.324 151 G HA2 0.397 4.358 3.960 0.001 0.000 0.293 151 G HA3 0.397 4.358 3.960 0.001 0.000 0.293 151 G C -1.928 172.866 174.900 -0.177 0.000 1.297 151 G CA -0.892 43.977 45.100 -0.384 0.000 0.853 151 G HN 0.050 nan 8.290 nan 0.000 0.535 152 L N -0.925 120.148 121.223 -0.250 0.000 2.376 152 L HA 0.772 5.113 4.340 0.001 0.000 0.258 152 L C -0.742 176.042 176.870 -0.144 0.000 1.013 152 L CA -0.939 53.764 54.840 -0.228 0.000 0.822 152 L CB 2.576 44.495 42.059 -0.233 0.000 1.388 152 L HN 0.806 nan 8.230 nan 0.000 0.413 153 C N 2.968 122.169 119.300 -0.166 0.000 2.432 153 C HA 0.692 5.153 4.460 0.001 0.000 0.334 153 C C -0.505 174.351 174.990 -0.223 0.000 1.155 153 C CA -0.555 58.375 59.018 -0.146 0.000 1.335 153 C CB 1.043 28.702 27.740 -0.135 0.000 1.964 153 C HN 0.774 nan 8.230 nan 0.000 0.444 154 M N 5.496 124.885 119.600 -0.352 0.000 2.101 154 M HA 0.511 4.991 4.480 0.001 0.000 0.340 154 M C -0.009 176.132 176.300 -0.265 0.000 1.057 154 M CA 0.467 55.502 55.300 -0.442 0.000 0.984 154 M CB 1.196 33.184 32.600 -1.021 0.000 1.560 154 M HN 0.759 nan 8.290 nan 0.000 0.435 155 S N 2.676 118.279 115.700 -0.162 0.000 2.565 155 S HA 0.769 5.239 4.470 0.001 0.000 0.290 155 S C -0.127 174.422 174.600 -0.085 0.000 1.150 155 S CA -0.524 57.618 58.200 -0.097 0.000 1.058 155 S CB 0.752 63.906 63.200 -0.076 0.000 1.032 155 S HN 0.828 nan 8.310 nan 0.000 0.510 156 T N 2.449 116.966 114.554 -0.063 0.000 2.849 156 T HA 0.396 4.747 4.350 0.001 0.000 0.284 156 T C -1.984 172.656 174.700 -0.101 0.000 1.004 156 T CA -1.381 60.678 62.100 -0.067 0.000 1.021 156 T CB 0.482 69.324 68.868 -0.045 0.000 1.013 156 T HN 0.364 nan 8.240 nan 0.000 0.527 157 P HA -0.144 nan 4.420 nan 0.000 0.216 157 P C 1.888 179.013 177.300 -0.292 0.000 1.153 157 P CA 1.632 64.600 63.100 -0.220 0.000 0.858 157 P CB -0.168 31.368 31.700 -0.274 0.000 0.789 158 S N -1.411 114.117 115.700 -0.287 0.000 2.453 158 S HA 0.004 4.475 4.470 0.001 0.000 0.231 158 S C 2.162 176.713 174.600 -0.081 0.000 1.005 158 S CA 1.058 59.116 58.200 -0.236 0.000 0.949 158 S CB -1.652 61.550 63.200 0.003 0.000 0.774 158 S HN 0.207 nan 8.310 nan 0.000 0.510 159 G N 1.752 110.534 108.800 -0.031 0.000 2.650 159 G HA2 -0.003 3.957 3.960 0.001 0.000 0.214 159 G HA3 -0.003 3.957 3.960 0.001 0.000 0.214 159 G C 1.464 176.335 174.900 -0.049 0.000 1.136 159 G CA 0.897 46.001 45.100 0.006 0.000 0.789 159 G HN 0.691 nan 8.290 nan 0.000 0.536 160 T N -0.879 113.612 114.554 -0.104 0.000 2.962 160 T HA -0.152 4.199 4.350 0.001 0.000 0.270 160 T C 2.295 176.918 174.700 -0.129 0.000 1.088 160 T CA 1.868 63.906 62.100 -0.104 0.000 1.127 160 T CB -0.609 68.198 68.868 -0.102 0.000 0.883 160 T HN 0.298 nan 8.240 nan 0.000 0.493 161 T N -1.332 113.098 114.554 -0.206 0.000 3.113 161 T HA 0.597 4.947 4.350 0.001 0.000 0.256 161 T C 1.317 176.000 174.700 -0.029 0.000 1.131 161 T CA 0.189 62.121 62.100 -0.279 0.000 1.074 161 T CB -0.168 68.156 68.868 -0.908 0.000 0.944 161 T HN 0.588 nan 8.240 nan 0.000 0.516 162 A N 0.600 123.431 122.820 0.018 0.000 3.515 162 A HA 0.552 4.873 4.320 0.001 0.000 0.195 162 A C 1.462 179.153 177.584 0.179 0.000 1.726 162 A CA -0.249 51.873 52.037 0.142 0.000 1.882 162 A CB -1.140 17.951 19.000 0.150 0.000 1.472 162 A HN 0.155 nan 8.150 nan 0.000 0.476 163 Y N 1.458 121.777 120.300 0.031 0.000 2.165 163 Y HA -0.254 4.297 4.550 0.001 0.000 0.286 163 Y C 2.320 178.213 175.900 -0.011 0.000 1.155 163 Y CA 2.196 60.305 58.100 0.015 0.000 1.164 163 Y CB -0.906 37.557 38.460 0.005 0.000 0.978 163 Y HN 0.714 nan 8.280 nan 0.000 0.513 164 N N 0.219 118.904 118.700 -0.025 0.000 2.094 164 N HA -0.262 4.478 4.740 0.001 0.000 0.191 164 N C 2.053 177.485 175.510 -0.131 0.000 1.023 164 N CA 2.019 54.992 53.050 -0.129 0.000 0.857 164 N CB -0.374 38.062 38.487 -0.084 0.000 1.013 164 N HN 0.358 nan 8.380 nan 0.000 0.426 165 K N -0.211 120.134 120.400 -0.092 0.000 2.057 165 K HA -0.038 4.283 4.320 0.001 0.000 0.207 165 K C 1.623 178.161 176.600 -0.103 0.000 1.049 165 K CA 1.518 57.730 56.287 -0.125 0.000 0.931 165 K CB -0.108 32.281 32.500 -0.185 0.000 0.714 165 K HN 0.194 nan 8.250 nan 0.000 0.440 166 S N 1.018 116.687 115.700 -0.053 0.000 2.474 166 S HA -0.031 4.440 4.470 0.001 0.000 0.235 166 S C 1.522 176.068 174.600 -0.090 0.000 0.997 166 S CA 0.691 58.877 58.200 -0.024 0.000 0.949 166 S CB 0.010 63.260 63.200 0.084 0.000 0.766 166 S HN 0.294 nan 8.310 nan 0.000 0.517 167 L N 0.142 121.263 121.223 -0.171 0.000 2.640 167 L HA 0.305 4.645 4.340 0.001 0.000 0.230 167 L C 1.578 178.381 176.870 -0.111 0.000 1.123 167 L CA 0.329 55.059 54.840 -0.183 0.000 0.900 167 L CB 0.079 41.949 42.059 -0.314 0.000 1.146 167 L HN 0.472 nan 8.230 nan 0.000 0.484 168 G N -0.168 108.575 108.800 -0.096 0.000 2.163 168 G HA2 -0.198 3.762 3.960 0.001 0.000 0.213 168 G HA3 -0.198 3.762 3.960 0.001 0.000 0.213 168 G C 0.560 175.415 174.900 -0.075 0.000 0.991 168 G CA -0.318 44.739 45.100 -0.072 0.000 0.653 168 G HN 0.459 nan 8.290 nan 0.000 0.518 169 G N 0.238 108.982 108.800 -0.093 0.000 2.544 169 G HA2 0.655 4.615 3.960 0.001 0.000 0.242 169 G HA3 0.655 4.615 3.960 0.001 0.000 0.242 169 G C 0.649 175.504 174.900 -0.076 0.000 1.247 169 G CA 0.697 45.746 45.100 -0.086 0.000 0.840 169 G HN 1.566 nan 8.290 nan 0.000 0.578 170 A N 0.942 123.727 122.820 -0.058 0.000 2.425 170 A HA 0.512 4.833 4.320 0.001 0.000 0.249 170 A C 0.470 178.043 177.584 -0.020 0.000 1.084 170 A CA -0.353 51.664 52.037 -0.033 0.000 0.781 170 A CB 0.221 19.208 19.000 -0.022 0.000 1.019 170 A HN 0.642 nan 8.150 nan 0.000 0.490 171 L N 2.512 123.754 121.223 0.032 0.000 2.305 171 L HA 0.377 4.718 4.340 0.001 0.000 0.281 171 L C 0.013 177.004 176.870 0.201 0.000 1.085 171 L CA 0.265 55.160 54.840 0.093 0.000 0.813 171 L CB 0.615 42.780 42.059 0.177 0.000 1.157 171 L HN 0.705 nan 8.230 nan 0.000 0.436 172 M N 1.863 121.506 119.600 0.071 0.000 2.393 172 M HA 0.306 4.787 4.480 0.001 0.000 0.316 172 M C -0.504 175.645 176.300 -0.251 0.000 1.087 172 M CA -0.869 54.450 55.300 0.032 0.000 0.937 172 M CB 2.107 34.670 32.600 -0.061 0.000 1.668 172 M HN 0.410 nan 8.290 nan 0.000 0.438 173 H N 3.828 122.706 119.070 -0.320 0.000 3.070 173 H HA 0.043 4.600 4.556 0.001 0.000 0.313 173 H C -1.850 173.023 175.328 -0.757 0.000 0.997 173 H CA -0.120 55.440 56.048 -0.814 0.000 1.438 173 H CB 0.767 30.329 29.762 -0.333 0.000 1.455 173 H HN 0.314 nan 8.280 nan 0.000 0.575 174 P HA -0.160 nan 4.420 nan 0.000 0.226 174 P C 1.081 177.957 177.300 -0.707 0.000 1.146 174 P CA 1.523 63.946 63.100 -1.127 0.000 0.773 174 P CB 0.120 30.724 31.700 -1.827 0.000 0.772 175 S N -1.546 113.981 115.700 -0.287 0.000 2.515 175 S HA -0.011 4.459 4.470 0.001 0.000 0.231 175 S C 0.804 175.381 174.600 -0.039 0.000 0.987 175 S CA 0.148 58.331 58.200 -0.029 0.000 0.936 175 S CB -1.057 62.240 63.200 0.161 0.000 0.766 175 S HN 0.055 nan 8.310 nan 0.000 0.528 176 I N 2.647 123.168 120.570 -0.083 0.000 2.371 176 I HA 0.172 4.343 4.170 0.001 0.000 0.290 176 I C 0.091 176.161 176.117 -0.078 0.000 1.028 176 I CA -0.306 60.957 61.300 -0.062 0.000 1.345 176 I CB 0.856 38.822 38.000 -0.055 0.000 1.407 176 I HN 0.145 nan 8.210 nan 0.000 0.501 177 E N 7.127 127.292 120.200 -0.058 0.000 1.865 177 E HA 0.481 4.832 4.350 0.001 0.000 0.269 177 E C -0.403 176.153 176.600 -0.073 0.000 1.177 177 E CA -0.137 56.225 56.400 -0.062 0.000 0.932 177 E CB 0.809 30.475 29.700 -0.056 0.000 1.066 177 E HN 0.684 nan 8.360 nan 0.000 0.405 178 A N 2.963 125.742 122.820 -0.069 0.000 2.564 178 A HA 0.739 5.060 4.320 0.001 0.000 0.291 178 A C -1.028 176.535 177.584 -0.034 0.000 1.102 178 A CA -0.922 51.083 52.037 -0.053 0.000 0.660 178 A CB 1.364 20.325 19.000 -0.065 0.000 1.283 178 A HN 0.477 nan 8.150 nan 0.000 0.430 179 M N -0.311 119.298 119.600 0.014 0.000 2.446 179 M HA 0.737 5.218 4.480 0.001 0.000 0.294 179 M C -1.013 175.329 176.300 0.070 0.000 1.158 179 M CA -0.433 54.875 55.300 0.013 0.000 0.899 179 M CB 2.121 34.719 32.600 -0.003 0.000 1.687 179 M HN 0.711 nan 8.290 nan 0.000 0.455 180 Q N 2.935 122.734 119.800 -0.002 0.000 2.341 180 Q HA 0.577 4.918 4.340 0.001 0.000 0.268 180 Q C -2.081 173.905 176.000 -0.024 0.000 1.013 180 Q CA -0.878 54.919 55.803 -0.010 0.000 0.798 180 Q CB 2.096 30.798 28.738 -0.060 0.000 1.253 180 Q HN 0.897 nan 8.270 nan 0.000 0.457 181 L N 3.481 124.733 121.223 0.048 0.000 2.292 181 L HA 0.547 4.888 4.340 0.001 0.000 0.284 181 L C -0.797 176.046 176.870 -0.045 0.000 1.065 181 L CA 0.587 55.426 54.840 -0.002 0.000 0.806 181 L CB 1.837 43.970 42.059 0.123 0.000 1.175 181 L HN 0.687 nan 8.230 nan 0.000 0.431 182 T N 3.836 118.333 114.554 -0.096 0.000 2.900 182 T HA 0.429 4.780 4.350 0.001 0.000 0.295 182 T C -1.047 173.585 174.700 -0.113 0.000 1.044 182 T CA -0.576 61.465 62.100 -0.098 0.000 0.995 182 T CB 1.084 69.873 68.868 -0.132 0.000 1.072 182 T HN 0.671 nan 8.240 nan 0.000 0.473 183 E N 2.659 122.832 120.200 -0.044 0.000 2.249 183 E HA 0.369 4.720 4.350 0.001 0.000 0.280 183 E C -0.513 176.118 176.600 0.052 0.000 1.016 183 E CA -0.396 56.027 56.400 0.038 0.000 0.830 183 E CB 1.337 31.188 29.700 0.251 0.000 1.081 183 E HN 0.456 nan 8.360 nan 0.000 0.395 184 M N 2.094 121.763 119.600 0.115 0.000 2.055 184 M HA 0.302 4.782 4.480 0.001 0.000 0.347 184 M C -0.115 176.319 176.300 0.223 0.000 1.123 184 M CA -0.407 54.957 55.300 0.108 0.000 1.035 184 M CB 1.290 33.926 32.600 0.061 0.000 1.484 184 M HN 0.750 nan 8.290 nan 0.000 0.428 185 A N 2.452 125.356 122.820 0.141 0.000 2.466 185 A HA -0.134 4.187 4.320 0.001 0.000 0.295 185 A C 0.578 178.213 177.584 0.086 0.000 1.465 185 A CA 0.615 52.712 52.037 0.100 0.000 0.744 185 A CB -2.181 16.863 19.000 0.073 0.000 1.098 185 A HN 0.908 nan 8.150 nan 0.000 0.402 186 S N -0.602 115.155 115.700 0.095 0.000 2.572 186 S HA 0.557 5.027 4.470 0.001 0.000 0.267 186 S C 0.354 174.864 174.600 -0.150 0.000 1.361 186 S CA 0.118 58.233 58.200 -0.142 0.000 1.009 186 S CB 1.067 64.239 63.200 -0.046 0.000 0.888 186 S HN 0.740 nan 8.310 nan 0.000 0.553 187 I N 1.708 122.118 120.570 -0.266 0.000 2.441 187 I HA 0.361 4.532 4.170 0.001 0.000 0.295 187 I C -0.253 175.817 176.117 -0.078 0.000 0.994 187 I CA -0.531 60.681 61.300 -0.146 0.000 1.144 187 I CB 1.335 39.224 38.000 -0.185 0.000 1.314 187 I HN 0.605 nan 8.210 nan 0.000 0.445 188 N N 6.195 124.891 118.700 -0.007 0.000 2.461 188 N HA 0.387 5.127 4.740 0.001 0.000 0.284 188 N C -1.499 174.036 175.510 0.041 0.000 1.049 188 N CA -0.549 52.519 53.050 0.030 0.000 0.889 188 N CB 1.904 40.404 38.487 0.022 0.000 1.365 188 N HN 0.688 nan 8.380 nan 0.000 0.499 189 N N -0.397 118.339 118.700 0.061 0.000 3.439 189 N HA 0.331 5.071 4.740 0.001 0.000 0.313 189 N C 1.055 176.574 175.510 0.015 0.000 1.598 189 N CA -0.476 52.598 53.050 0.041 0.000 0.830 189 N CB 0.145 38.666 38.487 0.057 0.000 1.849 189 N HN 0.236 nan 8.380 nan 0.000 0.598 190 R N 0.143 120.641 120.500 -0.004 0.000 2.136 190 R HA -0.091 4.250 4.340 0.001 0.000 0.242 190 R C 2.105 178.362 176.300 -0.071 0.000 1.131 190 R CA 2.969 59.050 56.100 -0.032 0.000 0.937 190 R CB -2.122 28.158 30.300 -0.034 0.000 0.863 190 R HN 0.416 nan 8.270 nan 0.000 0.435 191 V N -0.877 118.965 119.914 -0.119 0.000 2.244 191 V HA -0.026 4.095 4.120 0.001 0.000 0.244 191 V C 0.776 176.640 176.094 -0.384 0.000 1.042 191 V CA 0.918 63.032 62.300 -0.309 0.000 1.006 191 V CB -0.507 31.026 31.823 -0.482 0.000 0.641 191 V HN 0.637 nan 8.190 nan 0.000 0.446 192 Y N 0.485 120.765 120.300 -0.034 0.000 2.330 192 Y HA 0.662 5.212 4.550 0.001 0.000 0.336 192 Y C 0.470 176.345 175.900 -0.040 0.000 1.036 192 Y CA -0.745 57.328 58.100 -0.045 0.000 1.125 192 Y CB 0.797 39.206 38.460 -0.084 0.000 1.194 192 Y HN -0.018 nan 8.280 nan 0.000 0.469 193 R N 2.213 122.781 120.500 0.114 0.000 2.473 193 R HA 0.360 4.701 4.340 0.001 0.000 0.303 193 R C -0.626 175.713 176.300 0.066 0.000 1.002 193 R CA -0.463 55.673 56.100 0.060 0.000 0.884 193 R CB 1.652 31.963 30.300 0.018 0.000 1.173 193 R HN 0.852 nan 8.270 nan 0.000 0.464 194 T N -1.466 113.134 114.554 0.075 0.000 2.948 194 T HA 0.327 4.677 4.350 0.001 0.000 0.285 194 T C 1.223 175.988 174.700 0.108 0.000 1.019 194 T CA -0.748 61.429 62.100 0.129 0.000 1.013 194 T CB 1.320 70.315 68.868 0.212 0.000 1.117 194 T HN 0.320 nan 8.240 nan 0.000 0.533 195 I N 0.933 121.605 120.570 0.171 0.000 2.353 195 I HA 0.220 4.391 4.170 0.001 0.000 0.248 195 I C 2.018 178.215 176.117 0.133 0.000 1.119 195 I CA 2.151 63.549 61.300 0.163 0.000 1.417 195 I CB -0.983 37.210 38.000 0.322 0.000 1.078 195 I HN 1.190 nan 8.210 nan 0.000 0.421 196 G N -0.823 108.068 108.800 0.151 0.000 2.812 196 G HA2 -0.303 3.657 3.960 0.001 0.000 0.219 196 G HA3 -0.303 3.657 3.960 0.001 0.000 0.219 196 G C 0.733 175.686 174.900 0.087 0.000 1.275 196 G CA 0.278 45.445 45.100 0.112 0.000 0.769 196 G HN 0.502 nan 8.290 nan 0.000 0.527 197 S N 3.689 119.432 115.700 0.073 0.000 2.579 197 S HA 0.508 4.978 4.470 0.001 0.000 0.275 197 S C -2.044 172.569 174.600 0.022 0.000 1.345 197 S CA -0.408 57.813 58.200 0.036 0.000 1.031 197 S CB 1.257 64.472 63.200 0.025 0.000 0.892 197 S HN 0.451 nan 8.310 nan 0.000 0.529 198 P HA 0.209 nan 4.420 nan 0.000 0.268 198 P C -1.044 176.204 177.300 -0.086 0.000 1.205 198 P CA 0.025 63.098 63.100 -0.044 0.000 0.771 198 P CB 0.294 31.959 31.700 -0.058 0.000 0.858 199 L N 2.460 123.609 121.223 -0.124 0.000 2.333 199 L HA 0.488 4.829 4.340 0.001 0.000 0.280 199 L C -0.578 176.047 176.870 -0.409 0.000 1.004 199 L CA -1.063 53.588 54.840 -0.315 0.000 0.820 199 L CB 2.070 43.913 42.059 -0.360 0.000 1.247 199 L HN 0.039 nan 8.230 nan 0.000 0.416 200 V N 3.467 123.075 119.914 -0.509 0.000 2.378 200 V HA 0.427 4.547 4.120 0.001 0.000 0.288 200 V C -0.452 175.347 176.094 -0.491 0.000 1.016 200 V CA -0.372 61.718 62.300 -0.350 0.000 0.840 200 V CB 1.262 32.966 31.823 -0.199 0.000 0.994 200 V HN 0.380 nan 8.190 nan 0.000 0.431 201 F N 6.747 126.623 119.950 -0.123 0.000 2.422 201 F HA 0.633 5.161 4.527 0.001 0.000 0.333 201 F C -1.739 173.932 175.800 -0.215 0.000 1.095 201 F CA -2.433 55.473 58.000 -0.157 0.000 1.038 201 F CB 1.564 40.516 39.000 -0.079 0.000 1.156 201 F HN 0.308 nan 8.300 nan 0.000 0.483 202 P HA 0.094 nan 4.420 nan 0.000 0.277 202 P C -0.786 176.418 177.300 -0.160 0.000 1.271 202 P CA -0.715 62.257 63.100 -0.214 0.000 0.795 202 P CB 0.846 32.356 31.700 -0.316 0.000 1.101 203 K N -0.109 120.183 120.400 -0.180 0.000 2.440 203 K HA -0.070 4.251 4.320 0.001 0.000 0.270 203 K C 0.358 176.804 176.600 -0.256 0.000 0.980 203 K CA 0.370 56.481 56.287 -0.293 0.000 0.953 203 K CB -0.137 32.079 32.500 -0.475 0.000 0.925 203 K HN 0.614 nan 8.250 nan 0.000 0.497 204 H N -0.927 118.197 119.070 0.090 0.000 4.089 204 H HA -0.183 4.373 4.556 0.001 0.000 0.142 204 H C -0.300 175.152 175.328 0.206 0.000 0.778 204 H CA 1.187 57.313 56.048 0.130 0.000 1.258 204 H CB -1.543 28.297 29.762 0.130 0.000 0.810 204 H HN 0.720 nan 8.280 nan 0.000 0.487 205 H N 0.195 119.322 119.070 0.094 0.000 2.562 205 H HA 0.446 5.003 4.556 0.001 0.000 0.352 205 H C 0.338 175.636 175.328 -0.049 0.000 1.125 205 H CA 0.188 56.263 56.048 0.045 0.000 1.379 205 H CB 2.242 32.067 29.762 0.105 0.000 1.464 205 H HN 0.055 nan 8.280 nan 0.000 0.563 206 V N 3.879 123.782 119.914 -0.018 0.000 2.531 206 V HA 0.337 4.458 4.120 0.001 0.000 0.301 206 V C -0.941 175.039 176.094 -0.192 0.000 1.034 206 V CA -0.576 61.669 62.300 -0.092 0.000 0.865 206 V CB 1.376 33.165 31.823 -0.057 0.000 0.995 206 V HN 0.423 nan 8.190 nan 0.000 0.424 207 V N 5.991 125.753 119.914 -0.254 0.000 2.370 207 V HA 0.608 4.729 4.120 0.001 0.000 0.283 207 V C 0.307 176.315 176.094 -0.142 0.000 1.023 207 V CA 0.021 62.158 62.300 -0.273 0.000 0.857 207 V CB 1.499 33.065 31.823 -0.429 0.000 0.985 207 V HN 1.024 nan 8.190 nan 0.000 0.443 208 S N 6.305 121.932 115.700 -0.122 0.000 2.478 208 S HA 0.700 5.171 4.470 0.001 0.000 0.312 208 S C -0.842 173.694 174.600 -0.106 0.000 1.094 208 S CA -0.654 57.468 58.200 -0.131 0.000 1.081 208 S CB 0.702 63.841 63.200 -0.101 0.000 1.007 208 S HN 0.572 nan 8.310 nan 0.000 0.475 209 L N 4.679 125.807 121.223 -0.158 0.000 2.275 209 L HA 0.521 4.862 4.340 0.001 0.000 0.288 209 L C -0.009 176.770 176.870 -0.152 0.000 1.046 209 L CA -0.451 54.306 54.840 -0.138 0.000 0.805 209 L CB 1.341 43.296 42.059 -0.173 0.000 1.193 209 L HN 0.638 nan 8.230 nan 0.000 0.426 210 Q N 4.986 124.742 119.800 -0.073 0.000 2.325 210 Q HA 0.388 4.729 4.340 0.001 0.000 0.270 210 Q C -2.386 173.633 176.000 0.033 0.000 1.020 210 Q CA -1.996 53.790 55.803 -0.027 0.000 0.785 210 Q CB 2.543 31.288 28.738 0.012 0.000 1.259 210 Q HN 0.339 nan 8.270 nan 0.000 0.452 211 P HA -0.101 nan 4.420 nan 0.000 0.267 211 P C 0.275 177.655 177.300 0.133 0.000 1.200 211 P CA 0.132 63.375 63.100 0.238 0.000 0.772 211 P CB 1.100 33.013 31.700 0.356 0.000 0.855 212 V N -0.142 119.839 119.914 0.113 0.000 2.908 212 V HA 0.109 4.230 4.120 0.001 0.000 0.240 212 V C 1.518 177.651 176.094 0.064 0.000 1.117 212 V CA 1.753 64.101 62.300 0.080 0.000 1.133 212 V CB -1.043 30.828 31.823 0.080 0.000 0.857 212 V HN 0.536 nan 8.190 nan 0.000 0.478 213 N N -0.814 117.919 118.700 0.055 0.000 2.200 213 N HA 0.221 4.962 4.740 0.001 0.000 0.233 213 N C 0.210 175.726 175.510 0.011 0.000 1.236 213 N CA 0.478 53.548 53.050 0.033 0.000 0.845 213 N CB 0.399 38.903 38.487 0.029 0.000 1.257 213 N HN 0.622 nan 8.380 nan 0.000 0.472 214 D N -0.735 119.654 120.400 -0.019 0.000 2.549 214 D HA 0.560 5.201 4.640 0.001 0.000 0.251 214 D C 0.489 176.665 176.300 -0.207 0.000 1.153 214 D CA -0.013 53.925 54.000 -0.103 0.000 0.861 214 D CB 1.767 42.481 40.800 -0.143 0.000 1.207 214 D HN 0.311 nan 8.370 nan 0.000 0.543 215 K N 2.220 122.554 120.400 -0.109 0.000 2.444 215 K HA 0.149 4.470 4.320 0.001 0.000 0.193 215 K C 0.038 176.591 176.600 -0.078 0.000 1.024 215 K CA 0.223 56.519 56.287 0.014 0.000 1.077 215 K CB -0.194 32.372 32.500 0.109 0.000 0.833 215 K HN 0.446 nan 8.250 nan 0.000 0.517 216 D N -0.235 119.957 120.400 -0.347 0.000 2.233 216 D HA 0.600 5.241 4.640 0.001 0.000 0.240 216 D C -0.934 175.067 176.300 -0.498 0.000 1.074 216 D CA -0.353 53.515 54.000 -0.220 0.000 0.838 216 D CB 0.814 41.557 40.800 -0.095 0.000 1.124 216 D HN 0.237 nan 8.370 nan 0.000 0.475 217 F N 0.505 120.557 119.950 0.170 0.000 2.578 217 F HA 0.249 4.776 4.527 0.001 0.000 0.311 217 F C 0.415 176.305 175.800 0.151 0.000 1.094 217 F CA -0.997 57.104 58.000 0.168 0.000 0.923 217 F CB 1.699 40.801 39.000 0.170 0.000 1.230 217 F HN -0.100 nan 8.300 nan 0.000 0.450 218 Q N 3.439 123.406 119.800 0.277 0.000 2.361 218 Q HA 0.452 4.793 4.340 0.001 0.000 0.250 218 Q C -0.744 175.354 176.000 0.163 0.000 1.023 218 Q CA -0.046 55.865 55.803 0.180 0.000 0.915 218 Q CB 1.236 30.026 28.738 0.086 0.000 1.238 218 Q HN 0.579 nan 8.270 nan 0.000 0.451 219 I N 1.184 121.868 120.570 0.190 0.000 2.354 219 I HA 0.245 4.416 4.170 0.001 0.000 0.292 219 I C 0.317 176.456 176.117 0.035 0.000 0.989 219 I CA -0.452 60.893 61.300 0.074 0.000 1.188 219 I CB 1.860 39.817 38.000 -0.072 0.000 1.342 219 I HN 0.265 nan 8.210 nan 0.000 0.457 220 S N 4.700 120.395 115.700 -0.009 0.000 2.475 220 S HA 0.647 5.118 4.470 0.001 0.000 0.298 220 S C -0.602 173.955 174.600 -0.071 0.000 1.119 220 S CA -0.500 57.674 58.200 -0.045 0.000 1.085 220 S CB 1.519 64.692 63.200 -0.045 0.000 1.028 220 S HN 0.316 nan 8.310 nan 0.000 0.489 221 V N 5.371 125.213 119.914 -0.120 0.000 2.409 221 V HA 0.346 4.467 4.120 0.001 0.000 0.290 221 V C 0.019 176.004 176.094 -0.182 0.000 1.017 221 V CA -0.533 61.705 62.300 -0.103 0.000 0.841 221 V CB 1.121 32.879 31.823 -0.109 0.000 1.003 221 V HN 1.077 nan 8.190 nan 0.000 0.426 222 D N 2.474 122.784 120.400 -0.149 0.000 3.771 222 D HA -0.308 4.333 4.640 0.001 0.000 0.145 222 D C 1.591 177.722 176.300 -0.281 0.000 0.892 222 D CA 2.305 56.148 54.000 -0.262 0.000 1.080 222 D CB -0.483 40.050 40.800 -0.444 0.000 0.498 222 D HN 0.883 nan 8.370 nan 0.000 0.499 223 H N -0.058 118.966 119.070 -0.076 0.000 2.423 223 H HA 0.034 4.590 4.556 0.001 0.000 0.297 223 H C 1.271 176.544 175.328 -0.092 0.000 1.075 223 H CA 0.380 56.382 56.048 -0.077 0.000 1.342 223 H CB 0.032 29.752 29.762 -0.069 0.000 1.395 223 H HN 0.157 nan 8.280 nan 0.000 0.530 224 L N 3.361 124.593 121.223 0.015 0.000 2.281 224 L HA 0.165 4.505 4.340 0.001 0.000 0.285 224 L C 0.068 176.912 176.870 -0.044 0.000 1.074 224 L CA 0.081 54.932 54.840 0.019 0.000 0.817 224 L CB 1.250 43.321 42.059 0.021 0.000 1.168 224 L HN 0.253 nan 8.230 nan 0.000 0.434 225 S N 6.094 121.780 115.700 -0.025 0.000 2.566 225 S HA 0.640 5.111 4.470 0.001 0.000 0.324 225 S C -0.524 174.071 174.600 -0.008 0.000 1.081 225 S CA -0.783 57.406 58.200 -0.018 0.000 1.105 225 S CB 0.824 64.016 63.200 -0.013 0.000 0.981 225 S HN 0.441 nan 8.310 nan 0.000 0.464 226 I N 4.086 124.660 120.570 0.006 0.000 2.392 226 I HA 0.317 4.488 4.170 0.001 0.000 0.295 226 I C 0.077 176.198 176.117 0.007 0.000 0.985 226 I CA -1.134 60.134 61.300 -0.054 0.000 1.221 226 I CB 1.542 39.429 38.000 -0.189 0.000 1.366 226 I HN 0.517 nan 8.210 nan 0.000 0.467 227 L N 6.947 128.149 121.223 -0.035 0.000 2.369 227 L HA 0.230 4.571 4.340 0.001 0.000 0.279 227 L C -0.617 176.237 176.870 -0.028 0.000 1.108 227 L CA 0.338 55.197 54.840 0.032 0.000 0.852 227 L CB -0.295 41.775 42.059 0.018 0.000 1.169 227 L HN 0.611 nan 8.230 nan 0.000 0.452 228 H N 6.041 125.214 119.070 0.171 0.000 2.459 228 H HA 0.482 5.039 4.556 0.001 0.000 0.332 228 H C -0.391 175.095 175.328 0.263 0.000 1.094 228 H CA -0.850 55.354 56.048 0.260 0.000 1.224 228 H CB 1.815 31.774 29.762 0.330 0.000 1.449 228 H HN 0.505 nan 8.280 nan 0.000 0.484 229 R N 1.275 121.983 120.500 0.347 0.000 2.828 229 R HA 0.103 4.444 4.340 0.001 0.000 0.264 229 R C -0.088 176.414 176.300 0.336 0.000 1.022 229 R CA -0.648 55.599 56.100 0.246 0.000 1.021 229 R CB 1.034 31.407 30.300 0.121 0.000 1.163 229 R HN 0.787 nan 8.270 nan 0.000 0.494 230 D N -0.165 120.378 120.400 0.238 0.000 2.737 230 D HA -0.144 4.497 4.640 0.001 0.000 0.233 230 D C -0.128 176.358 176.300 0.311 0.000 1.155 230 D CA 0.597 54.740 54.000 0.238 0.000 0.667 230 D CB -1.567 39.355 40.800 0.203 0.000 1.060 230 D HN 0.118 nan 8.370 nan 0.000 0.427 231 V N 0.474 120.583 119.914 0.324 0.000 2.585 231 V HA -0.041 4.080 4.120 0.001 0.000 0.296 231 V C 1.607 177.790 176.094 0.149 0.000 1.035 231 V CA 0.655 63.078 62.300 0.204 0.000 1.084 231 V CB 1.609 33.617 31.823 0.308 0.000 0.953 231 V HN 0.111 nan 8.190 nan 0.000 0.483 232 Q N 2.386 122.196 119.800 0.017 0.000 2.350 232 Q HA 0.273 4.613 4.340 0.001 0.000 0.225 232 Q C 0.408 176.380 176.000 -0.047 0.000 0.878 232 Q CA 0.501 56.314 55.803 0.016 0.000 0.935 232 Q CB 0.672 29.418 28.738 0.014 0.000 1.099 232 Q HN 0.862 nan 8.270 nan 0.000 0.527 233 E N -0.646 119.470 120.200 -0.140 0.000 2.478 233 E HA 0.274 4.625 4.350 0.001 0.000 0.293 233 E C -1.601 174.818 176.600 -0.302 0.000 1.011 233 E CA -0.304 55.980 56.400 -0.193 0.000 0.834 233 E CB 0.926 30.538 29.700 -0.147 0.000 1.226 233 E HN 0.106 nan 8.360 nan 0.000 0.419 234 I N 3.371 123.725 120.570 -0.359 0.000 2.406 234 I HA 0.497 4.668 4.170 0.001 0.000 0.290 234 I C -0.077 175.730 176.117 -0.516 0.000 0.999 234 I CA -0.647 60.372 61.300 -0.468 0.000 1.124 234 I CB 1.705 39.383 38.000 -0.537 0.000 1.289 234 I HN 0.236 nan 8.210 nan 0.000 0.441 235 R N 5.217 125.404 120.500 -0.522 0.000 2.562 235 R HA 0.563 4.904 4.340 0.001 0.000 0.298 235 R C -1.849 174.148 176.300 -0.506 0.000 0.961 235 R CA -0.697 55.149 56.100 -0.423 0.000 0.881 235 R CB 1.583 31.743 30.300 -0.234 0.000 1.159 235 R HN 0.429 nan 8.270 nan 0.000 0.450 236 Y N 1.868 122.091 120.300 -0.129 0.000 2.446 236 Y HA 0.345 4.895 4.550 0.001 0.000 0.345 236 Y C -0.031 175.792 175.900 -0.128 0.000 0.984 236 Y CA -0.745 57.282 58.100 -0.122 0.000 1.058 236 Y CB 1.945 40.312 38.460 -0.155 0.000 1.220 236 Y HN 0.574 nan 8.280 nan 0.000 0.455 237 E N -0.365 119.892 120.200 0.095 0.000 2.401 237 E HA 0.477 4.828 4.350 0.001 0.000 0.280 237 E C -1.995 174.624 176.600 0.032 0.000 1.039 237 E CA -1.044 55.375 56.400 0.032 0.000 0.814 237 E CB 1.658 31.372 29.700 0.023 0.000 1.275 237 E HN 0.256 nan 8.360 nan 0.000 0.448 238 V N 1.809 121.724 119.914 0.002 0.000 2.529 238 V HA 0.075 4.196 4.120 0.001 0.000 0.292 238 V C 0.661 176.752 176.094 -0.006 0.000 1.028 238 V CA 0.163 62.455 62.300 -0.014 0.000 1.074 238 V CB 1.010 32.801 31.823 -0.054 0.000 0.958 238 V HN 0.703 nan 8.190 nan 0.000 0.481 239 S N 4.150 119.859 115.700 0.014 0.000 2.579 239 S HA 0.356 4.827 4.470 0.001 0.000 0.275 239 S C 1.329 175.940 174.600 0.019 0.000 1.345 239 S CA -0.004 58.213 58.200 0.028 0.000 1.031 239 S CB 1.300 64.527 63.200 0.046 0.000 0.892 239 S HN 0.971 nan 8.310 nan 0.000 0.529 240 A N 4.099 126.938 122.820 0.032 0.000 2.066 240 A HA 0.157 4.477 4.320 0.001 0.000 0.218 240 A C 0.835 178.446 177.584 0.045 0.000 1.157 240 A CA 0.737 52.798 52.037 0.040 0.000 0.670 240 A CB -0.223 18.809 19.000 0.052 0.000 0.804 240 A HN 0.795 nan 8.150 nan 0.000 0.453 241 K N 0.262 120.688 120.400 0.043 0.000 2.218 241 K HA 0.537 4.858 4.320 0.001 0.000 0.276 241 K C -0.048 176.570 176.600 0.030 0.000 1.022 241 K CA 0.226 56.540 56.287 0.044 0.000 0.946 241 K CB 0.957 33.485 32.500 0.047 0.000 1.000 241 K HN 0.218 nan 8.250 nan 0.000 0.468 242 K N 2.191 122.583 120.400 -0.012 0.000 2.385 242 K HA 0.425 4.746 4.320 0.001 0.000 0.248 242 K C -0.984 175.473 176.600 -0.237 0.000 0.955 242 K CA -0.809 55.427 56.287 -0.086 0.000 0.816 242 K CB 1.376 33.830 32.500 -0.076 0.000 1.250 242 K HN 0.771 nan 8.250 nan 0.000 0.434 243 I N 1.848 122.312 120.570 -0.175 0.000 2.440 243 I HA 0.412 4.583 4.170 0.001 0.000 0.294 243 I C -0.672 175.263 176.117 -0.304 0.000 0.995 243 I CA -0.681 60.499 61.300 -0.199 0.000 1.306 243 I CB 0.862 38.705 38.000 -0.262 0.000 1.407 243 I HN 0.726 nan 8.210 nan 0.000 0.501 244 H N 7.346 126.485 119.070 0.116 0.000 2.481 244 H HA 0.342 4.898 4.556 0.001 0.000 0.333 244 H C -1.242 174.100 175.328 0.024 0.000 1.066 244 H CA -0.306 55.809 56.048 0.110 0.000 1.209 244 H CB 1.210 31.030 29.762 0.096 0.000 1.445 244 H HN 0.427 nan 8.280 nan 0.000 0.488 245 F N 0.873 120.897 119.950 0.123 0.000 2.421 245 F HA 0.421 4.949 4.527 0.001 0.000 0.337 245 F C 0.722 176.522 175.800 0.001 0.000 1.105 245 F CA -0.921 57.113 58.000 0.056 0.000 1.049 245 F CB 1.352 40.275 39.000 -0.129 0.000 1.139 245 F HN 0.539 nan 8.300 nan 0.000 0.479 246 A N 4.753 127.618 122.820 0.075 0.000 2.350 246 A HA 0.491 4.811 4.320 0.001 0.000 0.293 246 A C -0.117 177.437 177.584 -0.049 0.000 1.231 246 A CA -0.648 51.243 52.037 -0.244 0.000 0.883 246 A CB -0.098 18.468 19.000 -0.724 0.000 1.133 246 A HN 0.577 nan 8.150 nan 0.000 0.533 247 R N 2.744 123.208 120.500 -0.059 0.000 2.229 247 R HA 0.375 4.716 4.340 0.001 0.000 0.332 247 R C -0.700 175.564 176.300 -0.060 0.000 0.989 247 R CA -0.363 55.782 56.100 0.075 0.000 0.842 247 R CB 0.517 30.890 30.300 0.122 0.000 1.119 247 R HN 0.765 nan 8.270 nan 0.000 0.456 248 F N 1.777 121.931 119.950 0.339 0.000 2.714 248 F HA 0.184 4.711 4.527 0.001 0.000 0.294 248 F C 1.131 177.057 175.800 0.209 0.000 1.120 248 F CA 0.108 58.302 58.000 0.324 0.000 1.398 248 F CB 0.457 39.751 39.000 0.490 0.000 1.120 248 F HN 0.135 nan 8.300 nan 0.000 0.589 249 R N -0.733 119.951 120.500 0.307 0.000 2.707 249 R HA 0.348 4.689 4.340 0.001 0.000 0.272 249 R C -0.675 175.722 176.300 0.162 0.000 1.011 249 R CA -0.814 55.393 56.100 0.179 0.000 0.893 249 R CB 0.852 31.215 30.300 0.105 0.000 1.233 249 R HN -0.135 nan 8.270 nan 0.000 0.464 250 S N 1.417 117.196 115.700 0.132 0.000 2.546 250 S HA 0.052 4.523 4.470 0.001 0.000 0.290 250 S C -0.343 174.361 174.600 0.173 0.000 1.290 250 S CA -0.494 57.795 58.200 0.149 0.000 1.069 250 S CB -0.269 62.998 63.200 0.112 0.000 0.846 250 S HN 0.405 nan 8.310 nan 0.000 0.495 251 F N 7.871 127.855 119.950 0.057 0.000 2.472 251 F HA 0.375 4.902 4.527 0.001 0.000 0.364 251 F C -1.505 174.342 175.800 0.078 0.000 1.090 251 F CA -2.078 55.943 58.000 0.035 0.000 1.188 251 F CB 0.831 39.840 39.000 0.014 0.000 1.105 251 F HN 0.455 nan 8.300 nan 0.000 0.536 252 P HA 0.028 nan 4.420 nan 0.000 0.231 252 P C 0.500 177.465 177.300 -0.559 0.000 1.811 252 P CA 0.045 62.921 63.100 -0.374 0.000 1.051 252 P CB -0.295 31.239 31.700 -0.277 0.000 1.951 253 F N 1.444 121.048 119.950 -0.578 0.000 2.069 253 F HA -0.126 4.402 4.527 0.001 0.000 0.298 253 F C 1.574 177.197 175.800 -0.295 0.000 1.113 253 F CA 1.501 59.196 58.000 -0.508 0.000 1.214 253 F CB -0.464 38.242 39.000 -0.489 0.000 0.978 253 F HN 0.049 nan 8.300 nan 0.000 0.474 254 W N 0.404 121.679 121.300 -0.041 0.000 2.363 254 W HA -0.073 4.588 4.660 0.001 0.000 0.296 254 W C 2.750 179.198 176.519 -0.118 0.000 1.212 254 W CA 1.055 58.340 57.345 -0.100 0.000 1.260 254 W CB -0.543 28.952 29.460 0.060 0.000 1.131 254 W HN -0.130 nan 8.180 nan 0.000 0.530 255 R N 0.883 121.418 120.500 0.059 0.000 2.105 255 R HA -0.197 4.143 4.340 0.001 0.000 0.239 255 R C 2.180 178.446 176.300 -0.057 0.000 1.135 255 R CA 1.571 57.656 56.100 -0.024 0.000 0.967 255 R CB -0.225 30.016 30.300 -0.099 0.000 0.861 255 R HN 0.013 nan 8.270 nan 0.000 0.442 256 R N -0.104 120.272 120.500 -0.208 0.000 2.115 256 R HA -0.027 4.314 4.340 0.001 0.000 0.226 256 R C 2.014 178.230 176.300 -0.140 0.000 1.100 256 R CA 0.995 56.927 56.100 -0.281 0.000 0.980 256 R CB -0.328 29.715 30.300 -0.429 0.000 0.875 256 R HN 0.055 nan 8.270 nan 0.000 0.445 257 V N -0.032 119.898 119.914 0.026 0.000 2.295 257 V HA -0.256 3.864 4.120 0.001 0.000 0.246 257 V C 2.115 178.393 176.094 0.306 0.000 1.049 257 V CA 2.286 64.766 62.300 0.300 0.000 1.024 257 V CB -0.720 31.196 31.823 0.154 0.000 0.648 257 V HN 0.518 nan 8.190 nan 0.000 0.447 258 H N 0.539 119.676 119.070 0.111 0.000 2.319 258 H HA -0.203 4.353 4.556 0.001 0.000 0.297 258 H C 2.036 177.370 175.328 0.010 0.000 1.097 258 H CA 2.342 58.433 56.048 0.072 0.000 1.285 258 H CB -0.127 29.654 29.762 0.031 0.000 1.368 258 H HN 0.396 nan 8.280 nan 0.000 0.495 259 D N -0.785 119.609 120.400 -0.011 0.000 2.117 259 D HA -0.143 4.498 4.640 0.001 0.000 0.198 259 D C 2.374 178.528 176.300 -0.243 0.000 0.982 259 D CA 1.391 55.310 54.000 -0.136 0.000 0.828 259 D CB -0.511 40.215 40.800 -0.124 0.000 0.967 259 D HN 0.378 nan 8.370 nan 0.000 0.464 260 S N -1.255 114.273 115.700 -0.286 0.000 2.387 260 S HA -0.039 4.432 4.470 0.001 0.000 0.226 260 S C 1.586 175.865 174.600 -0.536 0.000 1.026 260 S CA 0.747 58.657 58.200 -0.483 0.000 0.972 260 S CB -0.112 62.690 63.200 -0.663 0.000 0.814 260 S HN 0.168 nan 8.310 nan 0.000 0.477 261 F N -0.195 119.726 119.950 -0.048 0.000 2.680 261 F HA 0.435 4.962 4.527 0.001 0.000 0.290 261 F C 1.752 177.495 175.800 -0.096 0.000 1.114 261 F CA -0.231 57.748 58.000 -0.036 0.000 1.333 261 F CB 0.313 39.323 39.000 0.017 0.000 1.091 261 F HN 0.181 nan 8.300 nan 0.000 0.606 262 I N -0.663 119.873 120.570 -0.056 0.000 3.194 262 I HA 0.019 4.190 4.170 0.001 0.000 0.271 262 I C 1.306 177.257 176.117 -0.277 0.000 1.150 262 I CA 0.419 61.617 61.300 -0.169 0.000 1.440 262 I CB -0.876 36.982 38.000 -0.237 0.000 1.276 262 I HN 0.035 nan 8.210 nan 0.000 0.457 263 E N 0.000 119.927 120.200 -0.455 0.000 2.725 263 E HA 0.000 4.351 4.350 0.001 0.000 0.291 263 E CA 0.000 56.231 56.400 -0.282 0.000 0.976 263 E CB 0.000 29.555 29.700 -0.241 0.000 0.812 263 E HN 0.000 nan 8.360 nan 0.000 0.440