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 2d3p_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYQHIGINIK SIRSKATTRW NVQDGKVGTA DATA SEQUENCE HISYNSVAKR LSAIVSYPGG SSATVSYDVD LNNILPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKTNST ADAQSLHFTF NQFSQNPKDL ILQGDASTDS DATA SEQUENCE DGNLQLTRVS NGSPQSNSVG RALYYAPVHV WDKSAVVASF DATFTFLIKS DATA SEQUENCE TDSDIADGIA FFIANTDSSI PHGSGGRLLG LFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.025 19.000 0.041 0.000 0.831 2 D N 1.841 122.258 120.400 0.027 0.000 2.399 2 D HA 0.420 5.059 4.640 -0.000 0.000 0.241 2 D C 0.322 176.650 176.300 0.046 0.000 1.133 2 D CA 1.061 55.072 54.000 0.017 0.000 0.890 2 D CB 1.055 41.837 40.800 -0.028 0.000 1.201 2 D HN 0.404 nan 8.370 nan 0.000 0.432 3 T N 2.840 117.422 114.554 0.047 0.000 2.795 3 T HA 0.503 4.853 4.350 -0.000 0.000 0.282 3 T C 0.037 174.775 174.700 0.063 0.000 0.980 3 T CA -0.556 61.586 62.100 0.070 0.000 1.012 3 T CB 0.683 69.590 68.868 0.064 0.000 0.936 3 T HN 0.123 nan 8.240 nan 0.000 0.457 4 I N 3.477 124.108 120.570 0.102 0.000 2.607 4 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 4 I C -0.746 175.456 176.117 0.140 0.000 1.129 4 I CA -0.830 60.516 61.300 0.076 0.000 1.042 4 I CB 2.107 40.040 38.000 -0.113 0.000 1.242 4 I HN 0.326 nan 8.210 nan 0.000 0.421 5 V N 4.350 124.330 119.914 0.110 0.000 2.656 5 V HA 0.938 5.058 4.120 -0.000 0.000 0.307 5 V C -0.092 176.093 176.094 0.152 0.000 1.051 5 V CA -0.448 61.934 62.300 0.137 0.000 0.893 5 V CB 1.932 33.822 31.823 0.112 0.000 0.999 5 V HN 0.945 nan 8.190 nan 0.000 0.426 6 A N 3.609 126.543 122.820 0.190 0.000 2.606 6 A HA 0.919 5.239 4.320 -0.000 0.000 0.293 6 A C -1.667 176.053 177.584 0.227 0.000 1.082 6 A CA -0.580 51.579 52.037 0.202 0.000 0.685 6 A CB 2.215 21.289 19.000 0.123 0.000 1.284 6 A HN 0.699 nan 8.150 nan 0.000 0.408 7 V N 1.929 122.001 119.914 0.263 0.000 2.443 7 V HA 0.466 4.586 4.120 -0.000 0.000 0.293 7 V C -0.462 175.713 176.094 0.135 0.000 1.021 7 V CA -0.379 62.049 62.300 0.213 0.000 0.848 7 V CB 1.369 33.361 31.823 0.281 0.000 0.998 7 V HN 1.008 nan 8.190 nan 0.000 0.424 8 E N 5.145 125.376 120.200 0.052 0.000 2.191 8 E HA 0.712 5.062 4.350 -0.000 0.000 0.274 8 E C -1.370 175.152 176.600 -0.130 0.000 0.948 8 E CA -0.991 55.398 56.400 -0.019 0.000 0.802 8 E CB 2.150 31.848 29.700 -0.003 0.000 1.137 8 E HN 0.350 nan 8.360 nan 0.000 0.397 9 L N 2.964 124.076 121.223 -0.185 0.000 2.371 9 L HA 0.235 4.575 4.340 -0.000 0.000 0.262 9 L C -0.662 176.191 176.870 -0.029 0.000 1.054 9 L CA -0.255 54.393 54.840 -0.319 0.000 0.924 9 L CB 0.669 42.393 42.059 -0.559 0.000 1.295 9 L HN 0.628 nan 8.230 nan 0.000 0.441 10 D N 0.746 121.085 120.400 -0.101 0.000 2.316 10 D HA 0.119 4.759 4.640 -0.000 0.000 0.245 10 D C 1.143 177.461 176.300 0.030 0.000 1.171 10 D CA 0.148 54.043 54.000 -0.175 0.000 0.856 10 D CB 1.424 41.763 40.800 -0.767 0.000 1.090 10 D HN 0.568 nan 8.370 nan 0.000 0.476 11 T N 1.050 115.678 114.554 0.123 0.000 3.022 11 T HA 0.063 4.413 4.350 -0.000 0.000 0.250 11 T C 0.425 175.209 174.700 0.139 0.000 1.060 11 T CA -0.029 62.150 62.100 0.131 0.000 1.013 11 T CB -0.012 68.940 68.868 0.140 0.000 0.982 11 T HN 0.335 nan 8.240 nan 0.000 0.508 12 Y N 2.489 122.805 120.300 0.027 0.000 2.338 12 Y HA 0.526 5.076 4.550 -0.000 0.000 0.333 12 Y C -3.071 172.868 175.900 0.064 0.000 0.968 12 Y CA -2.940 55.174 58.100 0.024 0.000 1.123 12 Y CB 2.202 40.675 38.460 0.022 0.000 1.165 12 Y HN -0.070 nan 8.280 nan 0.000 0.452 13 P HA 0.206 nan 4.420 nan 0.000 0.279 13 P C -1.505 175.657 177.300 -0.229 0.000 1.318 13 P CA -0.062 62.887 63.100 -0.251 0.000 0.819 13 P CB 0.171 31.687 31.700 -0.307 0.000 0.927 14 N N 1.261 119.992 118.700 0.051 0.000 2.767 14 N HA 0.094 4.834 4.740 -0.000 0.000 0.238 14 N C 1.281 176.803 175.510 0.021 0.000 1.083 14 N CA -0.307 52.815 53.050 0.119 0.000 0.964 14 N CB 0.241 38.843 38.487 0.192 0.000 1.252 14 N HN 0.322 nan 8.380 nan 0.000 0.512 15 T N -2.235 112.304 114.554 -0.025 0.000 2.951 15 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 15 T C 1.211 175.895 174.700 -0.027 0.000 1.073 15 T CA 0.864 62.932 62.100 -0.054 0.000 1.134 15 T CB -0.167 68.659 68.868 -0.070 0.000 0.884 15 T HN 0.351 nan 8.240 nan 0.000 0.479 16 D N 2.921 123.323 120.400 0.003 0.000 2.265 16 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 16 D C 1.467 177.764 176.300 -0.004 0.000 0.977 16 D CA 0.803 54.806 54.000 0.004 0.000 0.871 16 D CB -0.781 40.031 40.800 0.020 0.000 0.925 16 D HN 0.782 nan 8.370 nan 0.000 0.485 17 I N -5.014 115.554 120.570 -0.003 0.000 3.531 17 I HA 0.640 4.810 4.170 -0.000 0.000 0.341 17 I C 1.158 177.253 176.117 -0.036 0.000 1.550 17 I CA -0.381 60.910 61.300 -0.016 0.000 1.087 17 I CB 0.491 38.490 38.000 -0.002 0.000 1.408 17 I HN 0.003 nan 8.210 nan 0.000 0.484 18 G N 0.400 109.169 108.800 -0.051 0.000 2.162 18 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 18 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 18 G C -0.085 174.741 174.900 -0.123 0.000 0.976 18 G CA 0.274 45.327 45.100 -0.079 0.000 0.655 18 G HN 0.525 nan 8.290 nan 0.000 0.533 19 D N 1.681 122.008 120.400 -0.122 0.000 2.419 19 D HA 0.391 5.031 4.640 -0.000 0.000 0.236 19 D C -1.180 174.894 176.300 -0.376 0.000 1.165 19 D CA -0.432 53.422 54.000 -0.243 0.000 0.882 19 D CB 0.860 41.601 40.800 -0.098 0.000 1.201 19 D HN 0.285 nan 8.370 nan 0.000 0.443 20 P HA 0.111 nan 4.420 nan 0.000 0.278 20 P C -0.085 176.775 177.300 -0.734 0.000 1.266 20 P CA -0.571 62.117 63.100 -0.686 0.000 0.807 20 P CB 0.565 31.683 31.700 -0.970 0.000 1.094 21 N N 0.511 118.916 118.700 -0.492 0.000 3.115 21 N HA 0.072 4.812 4.740 -0.000 0.000 0.305 21 N C -1.103 174.404 175.510 -0.006 0.000 1.305 21 N CA -0.075 52.862 53.050 -0.189 0.000 1.154 21 N CB -1.446 37.033 38.487 -0.014 0.000 1.454 21 N HN 0.337 nan 8.380 nan 0.000 0.551 22 Y N -3.453 116.820 120.300 -0.046 0.000 2.717 22 Y HA 0.259 4.808 4.550 -0.000 0.000 0.345 22 Y C -0.698 175.285 175.900 0.139 0.000 1.187 22 Y CA -1.443 56.657 58.100 0.001 0.000 1.128 22 Y CB 0.309 38.774 38.460 0.009 0.000 1.360 22 Y HN -0.137 nan 8.280 nan 0.000 0.467 23 Q N 3.202 123.166 119.800 0.273 0.000 2.349 23 Q HA 0.280 4.620 4.340 -0.000 0.000 0.287 23 Q C -0.472 175.837 176.000 0.514 0.000 1.044 23 Q CA 0.489 56.456 55.803 0.275 0.000 0.918 23 Q CB 0.324 29.091 28.738 0.050 0.000 1.242 23 Q HN 0.798 nan 8.270 nan 0.000 0.405 24 H N -0.131 119.172 119.070 0.388 0.000 2.981 24 H HA 0.543 5.098 4.556 -0.000 0.000 0.327 24 H C -1.111 174.410 175.328 0.320 0.000 1.342 24 H CA -1.145 55.139 56.048 0.394 0.000 1.123 24 H CB 0.623 30.494 29.762 0.182 0.000 1.851 24 H HN 0.659 nan 8.280 nan 0.000 0.531 25 I N -0.459 120.254 120.570 0.237 0.000 2.460 25 I HA 0.848 5.018 4.170 -0.000 0.000 0.298 25 I C -0.193 176.004 176.117 0.133 0.000 0.989 25 I CA -0.835 60.468 61.300 0.006 0.000 1.173 25 I CB 2.016 39.932 38.000 -0.139 0.000 1.338 25 I HN 0.724 nan 8.210 nan 0.000 0.456 26 G N 5.376 114.228 108.800 0.087 0.000 2.619 26 G HA2 0.698 4.658 3.960 -0.000 0.000 0.296 26 G HA3 0.698 4.658 3.960 -0.000 0.000 0.296 26 G C -1.384 173.561 174.900 0.074 0.000 1.334 26 G CA -0.808 44.361 45.100 0.115 0.000 0.934 26 G HN 0.635 nan 8.290 nan 0.000 0.476 27 I N 1.728 122.322 120.570 0.041 0.000 2.328 27 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 27 I C -0.777 175.325 176.117 -0.026 0.000 1.012 27 I CA -0.868 60.454 61.300 0.037 0.000 1.195 27 I CB 1.466 39.498 38.000 0.053 0.000 1.350 27 I HN 0.179 nan 8.210 nan 0.000 0.464 28 N N 7.700 126.435 118.700 0.058 0.000 2.485 28 N HA 0.393 5.133 4.740 -0.000 0.000 0.243 28 N C -0.720 174.851 175.510 0.101 0.000 0.987 28 N CA -0.347 52.745 53.050 0.071 0.000 0.940 28 N CB 1.354 39.963 38.487 0.202 0.000 1.122 28 N HN 0.383 nan 8.380 nan 0.000 0.509 29 I N 2.681 123.261 120.570 0.016 0.000 2.297 29 I HA 0.122 4.292 4.170 -0.000 0.000 0.291 29 I C 0.944 177.096 176.117 0.057 0.000 1.033 29 I CA -0.074 61.266 61.300 0.067 0.000 1.253 29 I CB 0.537 38.578 38.000 0.068 0.000 1.396 29 I HN 0.320 nan 8.210 nan 0.000 0.476 30 K N 2.007 122.507 120.400 0.167 0.000 3.426 30 K HA -0.207 4.113 4.320 -0.000 0.000 0.315 30 K C 0.068 176.621 176.600 -0.078 0.000 1.293 30 K CA 1.125 57.515 56.287 0.172 0.000 0.955 30 K CB -1.416 31.130 32.500 0.077 0.000 1.238 30 K HN 0.700 nan 8.250 nan 0.000 0.441 31 S N -0.682 114.715 115.700 -0.506 0.000 2.543 31 S HA 0.416 4.886 4.470 -0.000 0.000 0.274 31 S C 0.346 174.211 174.600 -1.226 0.000 1.149 31 S CA -0.511 57.025 58.200 -1.108 0.000 0.866 31 S CB 1.503 64.425 63.200 -0.463 0.000 1.111 31 S HN 0.073 nan 8.310 nan 0.000 0.457 32 I N 3.060 122.847 120.570 -1.305 0.000 2.530 32 I HA 0.109 4.279 4.170 -0.000 0.000 0.257 32 I C 1.123 177.124 176.117 -0.192 0.000 1.179 32 I CA 1.253 62.310 61.300 -0.406 0.000 1.440 32 I CB -0.233 37.680 38.000 -0.146 0.000 1.087 32 I HN 0.626 nan 8.210 nan 0.000 0.440 33 R N 1.187 121.542 120.500 -0.242 0.000 2.325 33 R HA 0.211 4.551 4.340 -0.000 0.000 0.323 33 R C 0.252 176.471 176.300 -0.135 0.000 1.177 33 R CA -0.165 55.847 56.100 -0.146 0.000 1.018 33 R CB -0.034 30.182 30.300 -0.140 0.000 1.070 33 R HN 0.218 nan 8.270 nan 0.000 0.495 34 S N 3.015 118.665 115.700 -0.084 0.000 2.563 34 S HA -0.025 4.445 4.470 -0.000 0.000 0.294 34 S C 1.119 175.625 174.600 -0.158 0.000 1.279 34 S CA -0.218 57.930 58.200 -0.087 0.000 1.069 34 S CB 0.709 63.904 63.200 -0.008 0.000 0.828 34 S HN 0.454 nan 8.310 nan 0.000 0.497 35 K N 0.884 121.110 120.400 -0.289 0.000 2.439 35 K HA 0.156 4.476 4.320 -0.000 0.000 0.197 35 K C 0.552 176.950 176.600 -0.336 0.000 1.041 35 K CA 0.414 56.431 56.287 -0.451 0.000 0.970 35 K CB -0.233 31.612 32.500 -1.091 0.000 0.773 35 K HN 0.718 nan 8.250 nan 0.000 0.479 36 A N 0.683 123.384 122.820 -0.197 0.000 2.582 36 A HA 0.467 4.787 4.320 -0.000 0.000 0.297 36 A C -0.571 177.026 177.584 0.021 0.000 1.059 36 A CA -0.673 51.345 52.037 -0.032 0.000 0.705 36 A CB 1.166 20.204 19.000 0.065 0.000 1.279 36 A HN 0.110 nan 8.150 nan 0.000 0.404 37 T N -1.241 113.345 114.554 0.054 0.000 2.901 37 T HA 0.906 5.256 4.350 -0.000 0.000 0.293 37 T C -0.471 174.322 174.700 0.156 0.000 1.084 37 T CA -0.560 61.607 62.100 0.112 0.000 1.008 37 T CB 2.017 70.917 68.868 0.053 0.000 1.170 37 T HN 0.935 nan 8.240 nan 0.000 0.509 38 T N 0.911 115.602 114.554 0.228 0.000 2.933 38 T HA 0.529 4.879 4.350 -0.000 0.000 0.305 38 T C -0.438 174.489 174.700 0.378 0.000 1.092 38 T CA -0.828 61.421 62.100 0.247 0.000 1.008 38 T CB 2.021 70.993 68.868 0.174 0.000 1.102 38 T HN 0.842 nan 8.240 nan 0.000 0.469 39 R N 1.179 121.898 120.500 0.366 0.000 2.585 39 R HA 0.245 4.585 4.340 -0.000 0.000 0.275 39 R C -1.293 175.253 176.300 0.409 0.000 1.018 39 R CA -0.011 56.317 56.100 0.380 0.000 1.072 39 R CB 0.393 30.675 30.300 -0.031 0.000 0.953 39 R HN 0.643 nan 8.270 nan 0.000 0.419 40 W N 4.105 125.544 121.300 0.233 0.000 2.998 40 W HA 0.358 5.018 4.660 -0.000 0.000 0.335 40 W C -1.612 175.011 176.519 0.173 0.000 1.110 40 W CA -1.202 56.250 57.345 0.179 0.000 1.230 40 W CB 1.262 30.817 29.460 0.159 0.000 1.405 40 W HN 0.601 nan 8.180 nan 0.000 0.493 41 N N 3.984 122.502 118.700 -0.304 0.000 2.564 41 N HA 0.347 5.087 4.740 -0.000 0.000 0.248 41 N C -1.003 174.099 175.510 -0.680 0.000 0.986 41 N CA -0.561 52.230 53.050 -0.431 0.000 0.921 41 N CB 1.697 40.099 38.487 -0.141 0.000 1.136 41 N HN 0.139 nan 8.380 nan 0.000 0.509 42 V N 2.597 121.931 119.914 -0.966 0.000 2.557 42 V HA -0.090 4.030 4.120 -0.000 0.000 0.301 42 V C 0.427 176.303 176.094 -0.363 0.000 1.026 42 V CA 0.407 62.331 62.300 -0.626 0.000 1.137 42 V CB 0.265 31.774 31.823 -0.523 0.000 0.917 42 V HN 0.633 nan 8.190 nan 0.000 0.484 43 Q N 3.274 122.765 119.800 -0.514 0.000 2.509 43 Q HA 0.191 4.531 4.340 -0.000 0.000 0.230 43 Q C -0.039 175.781 176.000 -0.300 0.000 1.089 43 Q CA -0.426 55.041 55.803 -0.559 0.000 0.901 43 Q CB 0.667 28.826 28.738 -0.964 0.000 1.208 43 Q HN 0.681 nan 8.270 nan 0.000 0.529 44 D N 1.392 121.703 120.400 -0.148 0.000 2.662 44 D HA -0.090 4.549 4.640 -0.000 0.000 0.237 44 D C 0.988 177.268 176.300 -0.033 0.000 1.154 44 D CA 1.933 55.905 54.000 -0.046 0.000 0.861 44 D CB 0.472 41.249 40.800 -0.038 0.000 1.146 44 D HN 0.925 nan 8.370 nan 0.000 0.518 45 G N 3.382 112.199 108.800 0.027 0.000 2.176 45 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.232 45 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.232 45 G C 0.263 175.183 174.900 0.033 0.000 0.986 45 G CA 0.029 45.148 45.100 0.032 0.000 0.643 45 G HN 0.510 nan 8.290 nan 0.000 0.522 46 K N 0.363 120.776 120.400 0.021 0.000 2.118 46 K HA 0.663 4.983 4.320 -0.000 0.000 0.254 46 K C 0.204 176.917 176.600 0.188 0.000 0.961 46 K CA -0.789 55.531 56.287 0.055 0.000 0.876 46 K CB 2.209 34.659 32.500 -0.082 0.000 1.077 46 K HN 0.118 nan 8.250 nan 0.000 0.440 47 V N 2.051 122.040 119.914 0.124 0.000 2.389 47 V HA 0.252 4.372 4.120 -0.000 0.000 0.264 47 V C 0.854 176.859 176.094 -0.147 0.000 1.049 47 V CA -0.427 61.865 62.300 -0.012 0.000 0.932 47 V CB 0.615 32.431 31.823 -0.011 0.000 1.011 47 V HN 0.838 nan 8.190 nan 0.000 0.475 48 G N 3.621 111.986 108.800 -0.725 0.000 2.488 48 G HA2 0.660 4.620 3.960 -0.000 0.000 0.318 48 G HA3 0.660 4.620 3.960 -0.000 0.000 0.318 48 G C -0.515 173.674 174.900 -1.186 0.000 1.188 48 G CA -0.374 43.933 45.100 -1.322 0.000 0.944 48 G HN 0.568 nan 8.290 nan 0.000 0.495 49 T N -0.255 113.873 114.554 -0.711 0.000 2.921 49 T HA 0.641 4.991 4.350 -0.000 0.000 0.297 49 T C -0.384 174.024 174.700 -0.487 0.000 1.013 49 T CA -0.128 61.673 62.100 -0.498 0.000 0.990 49 T CB 1.718 70.347 68.868 -0.399 0.000 1.023 49 T HN 0.938 nan 8.240 nan 0.000 0.447 50 A N 2.880 125.286 122.820 -0.690 0.000 2.342 50 A HA 0.749 5.069 4.320 -0.000 0.000 0.323 50 A C -0.874 176.281 177.584 -0.714 0.000 1.125 50 A CA -0.773 50.841 52.037 -0.705 0.000 0.785 50 A CB 0.746 19.174 19.000 -0.953 0.000 1.221 50 A HN 0.888 nan 8.150 nan 0.000 0.463 51 H N 2.129 121.089 119.070 -0.184 0.000 2.539 51 H HA 0.501 5.057 4.556 -0.000 0.000 0.332 51 H C -1.054 174.234 175.328 -0.067 0.000 1.031 51 H CA -0.202 55.785 56.048 -0.102 0.000 1.206 51 H CB 1.400 31.119 29.762 -0.071 0.000 1.446 51 H HN 0.516 nan 8.280 nan 0.000 0.496 52 I N 1.355 121.962 120.570 0.062 0.000 2.493 52 I HA 0.279 4.449 4.170 -0.000 0.000 0.298 52 I C 0.207 176.375 176.117 0.086 0.000 0.998 52 I CA -0.203 61.143 61.300 0.077 0.000 1.137 52 I CB 1.838 39.870 38.000 0.054 0.000 1.310 52 I HN 0.336 nan 8.210 nan 0.000 0.445 53 S N 4.161 119.895 115.700 0.056 0.000 2.614 53 S HA 0.596 5.066 4.470 -0.000 0.000 0.275 53 S C -1.748 172.774 174.600 -0.130 0.000 1.161 53 S CA -0.519 57.643 58.200 -0.063 0.000 0.969 53 S CB 1.171 64.339 63.200 -0.053 0.000 1.059 53 S HN 0.456 nan 8.310 nan 0.000 0.482 54 Y N 3.493 123.455 120.300 -0.564 0.000 2.513 54 Y HA 0.617 5.167 4.550 -0.000 0.000 0.340 54 Y C -1.354 174.272 175.900 -0.457 0.000 1.055 54 Y CA -0.657 57.096 58.100 -0.578 0.000 1.020 54 Y CB 1.395 39.326 38.460 -0.882 0.000 1.301 54 Y HN 0.620 nan 8.280 nan 0.000 0.453 55 N N 2.707 120.665 118.700 -1.237 0.000 2.397 55 N HA 0.118 4.857 4.740 -0.000 0.000 0.291 55 N C -0.241 174.638 175.510 -1.053 0.000 1.065 55 N CA 0.292 52.821 53.050 -0.868 0.000 0.884 55 N CB 2.214 40.435 38.487 -0.443 0.000 1.551 55 N HN 0.770 nan 8.380 nan 0.000 0.487 56 S N 1.841 117.175 115.700 -0.611 0.000 2.547 56 S HA -0.034 4.436 4.470 -0.000 0.000 0.235 56 S C 1.463 175.954 174.600 -0.181 0.000 0.980 56 S CA 0.653 58.679 58.200 -0.290 0.000 0.941 56 S CB -0.051 63.165 63.200 0.027 0.000 0.763 56 S HN 0.310 nan 8.310 nan 0.000 0.532 57 V N 1.591 121.388 119.914 -0.195 0.000 2.374 57 V HA 0.156 4.276 4.120 -0.000 0.000 0.241 57 V C 3.068 179.079 176.094 -0.138 0.000 1.034 57 V CA 1.301 63.529 62.300 -0.120 0.000 1.037 57 V CB -1.246 30.519 31.823 -0.096 0.000 0.682 57 V HN 0.601 nan 8.190 nan 0.000 0.463 58 A N -1.133 121.571 122.820 -0.194 0.000 1.969 58 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 58 A C 1.555 179.047 177.584 -0.154 0.000 1.169 58 A CA 1.482 53.420 52.037 -0.165 0.000 0.635 58 A CB -0.389 18.500 19.000 -0.185 0.000 0.810 58 A HN 0.551 nan 8.150 nan 0.000 0.445 59 K N -1.973 118.294 120.400 -0.221 0.000 3.088 59 K HA -0.191 4.129 4.320 -0.000 0.000 0.273 59 K C 0.164 176.768 176.600 0.006 0.000 1.111 59 K CA 1.113 57.359 56.287 -0.068 0.000 0.803 59 K CB -1.128 31.355 32.500 -0.029 0.000 1.226 59 K HN 0.669 nan 8.250 nan 0.000 0.485 60 R N 1.219 121.691 120.500 -0.046 0.000 2.445 60 R HA 0.411 4.751 4.340 -0.000 0.000 0.308 60 R C -1.223 175.161 176.300 0.140 0.000 0.961 60 R CA -0.810 55.312 56.100 0.035 0.000 0.862 60 R CB 0.911 31.203 30.300 -0.013 0.000 1.144 60 R HN 0.109 nan 8.270 nan 0.000 0.447 61 L N 3.842 125.218 121.223 0.255 0.000 2.282 61 L HA 0.520 4.860 4.340 -0.000 0.000 0.288 61 L C -1.153 175.830 176.870 0.188 0.000 1.033 61 L CA 0.191 55.198 54.840 0.279 0.000 0.807 61 L CB 1.711 43.955 42.059 0.308 0.000 1.209 61 L HN 0.797 nan 8.230 nan 0.000 0.423 62 S N 3.473 119.254 115.700 0.134 0.000 2.627 62 S HA 1.026 5.496 4.470 -0.000 0.000 0.283 62 S C -0.755 173.903 174.600 0.096 0.000 1.127 62 S CA -0.354 57.910 58.200 0.105 0.000 0.863 62 S CB 1.756 64.993 63.200 0.062 0.000 1.121 62 S HN 1.166 nan 8.310 nan 0.000 0.479 63 A N 0.678 123.543 122.820 0.075 0.000 2.549 63 A HA 0.852 5.172 4.320 -0.000 0.000 0.297 63 A C -1.384 176.210 177.584 0.017 0.000 1.061 63 A CA -0.725 51.340 52.037 0.047 0.000 0.690 63 A CB 1.261 20.289 19.000 0.046 0.000 1.287 63 A HN 1.265 nan 8.150 nan 0.000 0.402 64 I N 1.380 121.947 120.570 -0.005 0.000 2.722 64 I HA 0.743 4.913 4.170 -0.000 0.000 0.295 64 I C -1.681 174.381 176.117 -0.091 0.000 1.161 64 I CA -0.948 60.344 61.300 -0.014 0.000 1.032 64 I CB 2.008 40.035 38.000 0.045 0.000 1.244 64 I HN 0.785 nan 8.210 nan 0.000 0.421 65 V N 6.807 126.645 119.914 -0.127 0.000 2.686 65 V HA 0.843 4.963 4.120 -0.000 0.000 0.306 65 V C -0.970 175.079 176.094 -0.075 0.000 1.065 65 V CA 0.201 62.385 62.300 -0.194 0.000 0.894 65 V CB 2.076 33.666 31.823 -0.388 0.000 1.004 65 V HN 0.888 nan 8.190 nan 0.000 0.424 66 S N 5.336 120.962 115.700 -0.123 0.000 2.569 66 S HA 0.834 5.303 4.470 -0.000 0.000 0.280 66 S C -1.465 173.022 174.600 -0.188 0.000 1.111 66 S CA -0.691 57.484 58.200 -0.042 0.000 0.887 66 S CB 1.782 64.991 63.200 0.014 0.000 1.095 66 S HN 0.743 nan 8.310 nan 0.000 0.476 67 Y N 0.339 120.689 120.300 0.083 0.000 2.509 67 Y HA 0.601 5.151 4.550 -0.000 0.000 0.341 67 Y C -2.454 173.458 175.900 0.021 0.000 1.038 67 Y CA -2.193 55.927 58.100 0.033 0.000 1.089 67 Y CB 1.023 39.518 38.460 0.058 0.000 1.241 67 Y HN 0.487 nan 8.280 nan 0.000 0.468 68 P HA 0.136 nan 4.420 nan 0.000 0.264 68 P C 0.441 177.800 177.300 0.098 0.000 1.183 68 P CA 1.418 64.580 63.100 0.103 0.000 0.763 68 P CB 0.384 32.130 31.700 0.077 0.000 0.807 69 G N 1.776 110.618 108.800 0.071 0.000 2.144 69 G HA2 0.043 4.003 3.960 -0.000 0.000 0.218 69 G HA3 0.043 4.003 3.960 -0.000 0.000 0.218 69 G C 0.693 175.631 174.900 0.063 0.000 0.988 69 G CA 0.127 45.261 45.100 0.056 0.000 0.659 69 G HN 1.086 nan 8.290 nan 0.000 0.522 70 G N -1.441 107.406 108.800 0.077 0.000 2.132 70 G HA2 0.101 4.061 3.960 -0.000 0.000 0.234 70 G HA3 0.101 4.061 3.960 -0.000 0.000 0.234 70 G C 0.265 175.222 174.900 0.094 0.000 0.989 70 G CA 1.026 46.170 45.100 0.073 0.000 0.676 70 G HN 1.988 nan 8.290 nan 0.000 0.522 71 S N 0.281 116.063 115.700 0.136 0.000 2.422 71 S HA 0.767 5.237 4.470 -0.000 0.000 0.308 71 S C 0.128 174.856 174.600 0.214 0.000 1.097 71 S CA 0.680 58.983 58.200 0.170 0.000 1.099 71 S CB 0.987 64.305 63.200 0.196 0.000 0.976 71 S HN 1.864 nan 8.310 nan 0.000 0.471 72 S N 3.371 119.180 115.700 0.181 0.000 2.537 72 S HA 0.833 5.303 4.470 -0.000 0.000 0.271 72 S C -0.994 173.705 174.600 0.164 0.000 1.148 72 S CA -0.736 57.566 58.200 0.171 0.000 0.868 72 S CB 1.348 64.612 63.200 0.106 0.000 1.115 72 S HN 1.056 nan 8.310 nan 0.000 0.461 73 A N 1.536 124.453 122.820 0.162 0.000 2.386 73 A HA 0.942 5.262 4.320 -0.000 0.000 0.311 73 A C -0.059 177.568 177.584 0.072 0.000 1.068 73 A CA -0.405 51.721 52.037 0.148 0.000 0.743 73 A CB 1.654 20.801 19.000 0.245 0.000 1.258 73 A HN 1.814 nan 8.150 nan 0.000 0.429 74 T N -0.927 113.672 114.554 0.074 0.000 2.893 74 T HA 0.670 5.020 4.350 -0.000 0.000 0.293 74 T C -1.367 173.374 174.700 0.069 0.000 1.027 74 T CA -0.620 61.512 62.100 0.053 0.000 0.988 74 T CB 1.380 70.277 68.868 0.049 0.000 1.043 74 T HN 1.656 nan 8.240 nan 0.000 0.461 75 V N 2.475 122.428 119.914 0.066 0.000 2.841 75 V HA 0.834 4.954 4.120 -0.000 0.000 0.310 75 V C -1.005 175.150 176.094 0.103 0.000 1.090 75 V CA -0.311 62.043 62.300 0.089 0.000 0.930 75 V CB 2.466 34.345 31.823 0.093 0.000 1.014 75 V HN 1.220 nan 8.190 nan 0.000 0.425 76 S N 4.821 120.596 115.700 0.125 0.000 2.549 76 S HA 0.727 5.197 4.470 -0.000 0.000 0.280 76 S C -1.889 172.857 174.600 0.244 0.000 1.109 76 S CA -0.426 57.864 58.200 0.151 0.000 0.905 76 S CB 1.826 65.085 63.200 0.099 0.000 1.081 76 S HN 0.743 nan 8.310 nan 0.000 0.477 77 Y N 1.568 121.912 120.300 0.073 0.000 2.373 77 Y HA 0.355 4.905 4.550 -0.000 0.000 0.336 77 Y C -1.284 174.663 175.900 0.078 0.000 0.979 77 Y CA -1.180 56.963 58.100 0.071 0.000 1.080 77 Y CB 1.083 39.589 38.460 0.076 0.000 1.190 77 Y HN 0.552 nan 8.280 nan 0.000 0.446 78 D N 4.879 125.030 120.400 -0.416 0.000 2.343 78 D HA 0.397 5.037 4.640 -0.000 0.000 0.255 78 D C -0.879 175.118 176.300 -0.506 0.000 1.187 78 D CA 0.632 54.427 54.000 -0.342 0.000 0.875 78 D CB 1.563 42.213 40.800 -0.250 0.000 1.136 78 D HN 0.367 nan 8.370 nan 0.000 0.469 79 V N 2.213 122.024 119.914 -0.172 0.000 3.108 79 V HA 0.178 4.298 4.120 -0.000 0.000 0.287 79 V C -1.916 174.219 176.094 0.069 0.000 1.436 79 V CA -0.843 61.419 62.300 -0.064 0.000 1.001 79 V CB 2.685 34.562 31.823 0.090 0.000 1.141 79 V HN 0.368 nan 8.190 nan 0.000 0.443 80 D N 4.884 125.306 120.400 0.037 0.000 2.477 80 D HA 0.340 4.979 4.640 -0.000 0.000 0.239 80 D C 1.058 177.352 176.300 -0.010 0.000 1.102 80 D CA -0.220 53.806 54.000 0.044 0.000 0.901 80 D CB 1.202 41.992 40.800 -0.017 0.000 1.026 80 D HN 0.596 nan 8.370 nan 0.000 0.515 81 L N 2.710 123.914 121.223 -0.032 0.000 2.450 81 L HA -0.112 4.228 4.340 -0.000 0.000 0.224 81 L C 2.238 179.017 176.870 -0.151 0.000 1.149 81 L CA 0.172 54.927 54.840 -0.141 0.000 0.816 81 L CB -0.325 41.512 42.059 -0.371 0.000 0.932 81 L HN 0.394 nan 8.230 nan 0.000 0.449 82 N N 1.211 119.768 118.700 -0.239 0.000 2.018 82 N HA -0.220 4.520 4.740 -0.000 0.000 0.196 82 N C 1.262 176.585 175.510 -0.313 0.000 1.043 82 N CA 1.556 54.295 53.050 -0.518 0.000 0.856 82 N CB -0.111 37.949 38.487 -0.712 0.000 1.042 82 N HN 0.400 nan 8.380 nan 0.000 0.423 83 N N 0.355 118.944 118.700 -0.184 0.000 2.515 83 N HA 0.017 4.757 4.740 -0.000 0.000 0.191 83 N C 1.132 176.617 175.510 -0.040 0.000 1.182 83 N CA 0.265 53.261 53.050 -0.091 0.000 0.879 83 N CB 0.451 38.903 38.487 -0.058 0.000 0.984 83 N HN 0.441 nan 8.380 nan 0.000 0.453 84 I N -0.476 120.069 120.570 -0.043 0.000 3.570 84 I HA 0.095 4.265 4.170 -0.000 0.000 0.270 84 I C 0.562 176.687 176.117 0.014 0.000 1.162 84 I CA 0.113 61.413 61.300 0.000 0.000 1.413 84 I CB 0.483 38.491 38.000 0.013 0.000 1.437 84 I HN -0.111 nan 8.210 nan 0.000 0.457 85 L N 2.250 123.474 121.223 0.001 0.000 2.418 85 L HA 0.303 4.642 4.340 -0.000 0.000 0.265 85 L C -2.183 174.729 176.870 0.070 0.000 1.143 85 L CA -1.742 53.121 54.840 0.037 0.000 0.809 85 L CB -0.007 42.075 42.059 0.039 0.000 1.124 85 L HN -0.099 nan 8.230 nan 0.000 0.456 86 P HA 0.107 nan 4.420 nan 0.000 0.274 86 P C 0.285 177.714 177.300 0.215 0.000 1.237 86 P CA -0.467 62.732 63.100 0.164 0.000 0.793 86 P CB 0.667 32.468 31.700 0.168 0.000 0.977 87 E N 0.007 120.369 120.200 0.270 0.000 2.136 87 E HA -0.195 4.154 4.350 -0.000 0.000 0.202 87 E C -0.312 176.324 176.600 0.060 0.000 1.019 87 E CA 1.530 58.066 56.400 0.228 0.000 0.819 87 E CB -0.031 29.789 29.700 0.200 0.000 0.739 87 E HN 0.466 nan 8.360 nan 0.000 0.458 88 W N -0.207 121.234 121.300 0.234 0.000 2.606 88 W HA 0.389 5.048 4.660 -0.000 0.000 0.332 88 W C -0.272 176.314 176.519 0.112 0.000 1.052 88 W CA -0.747 56.702 57.345 0.173 0.000 1.223 88 W CB 1.373 30.878 29.460 0.074 0.000 1.383 88 W HN -0.223 nan 8.180 nan 0.000 0.524 89 V N -0.260 119.849 119.914 0.324 0.000 3.181 89 V HA 0.685 4.805 4.120 -0.000 0.000 0.307 89 V C -0.860 175.299 176.094 0.109 0.000 1.310 89 V CA -1.850 60.544 62.300 0.156 0.000 1.067 89 V CB 2.090 33.951 31.823 0.062 0.000 1.081 89 V HN 0.602 nan 8.190 nan 0.000 0.453 90 R N -0.038 120.454 120.500 -0.014 0.000 2.832 90 R HA 0.888 5.228 4.340 -0.000 0.000 0.271 90 R C -1.134 175.007 176.300 -0.265 0.000 0.996 90 R CA -0.575 55.475 56.100 -0.084 0.000 0.977 90 R CB 2.293 32.534 30.300 -0.099 0.000 1.168 90 R HN 1.031 nan 8.270 nan 0.000 0.482 91 V N -1.404 118.333 119.914 -0.295 0.000 2.715 91 V HA 1.006 5.126 4.120 -0.000 0.000 0.310 91 V C -0.065 175.786 176.094 -0.405 0.000 1.054 91 V CA -0.462 61.526 62.300 -0.520 0.000 0.928 91 V CB 1.677 33.120 31.823 -0.633 0.000 1.007 91 V HN 0.922 nan 8.190 nan 0.000 0.437 92 G N 1.997 110.241 108.800 -0.926 0.000 2.606 92 G HA2 0.670 4.630 3.960 -0.000 0.000 0.300 92 G HA3 0.670 4.630 3.960 -0.000 0.000 0.300 92 G C -2.021 172.383 174.900 -0.826 0.000 1.360 92 G CA -0.985 43.658 45.100 -0.762 0.000 0.783 92 G HN 0.870 nan 8.290 nan 0.000 0.484 93 L N 1.212 122.136 121.223 -0.498 0.000 2.385 93 L HA 0.688 5.028 4.340 -0.000 0.000 0.273 93 L C 0.150 176.969 176.870 -0.086 0.000 0.990 93 L CA -0.810 53.791 54.840 -0.398 0.000 0.821 93 L CB 2.279 43.849 42.059 -0.814 0.000 1.279 93 L HN 0.734 nan 8.230 nan 0.000 0.412 94 S N 2.337 117.971 115.700 -0.110 0.000 2.568 94 S HA 0.982 5.451 4.470 -0.000 0.000 0.293 94 S C -0.803 173.661 174.600 -0.226 0.000 1.089 94 S CA -0.416 57.650 58.200 -0.225 0.000 0.945 94 S CB 2.510 65.449 63.200 -0.436 0.000 1.077 94 S HN 0.804 nan 8.310 nan 0.000 0.485 95 A N 1.217 123.924 122.820 -0.189 0.000 2.594 95 A HA 0.951 5.271 4.320 -0.000 0.000 0.291 95 A C -0.472 177.043 177.584 -0.116 0.000 1.105 95 A CA -0.421 51.533 52.037 -0.139 0.000 0.694 95 A CB 1.418 20.351 19.000 -0.112 0.000 1.291 95 A HN 2.120 nan 8.150 nan 0.000 0.410 96 S N -0.506 115.146 115.700 -0.080 0.000 2.550 96 S HA 0.841 5.310 4.470 -0.000 0.000 0.270 96 S C -0.467 174.110 174.600 -0.038 0.000 1.145 96 S CA 0.097 58.256 58.200 -0.069 0.000 0.852 96 S CB 1.334 64.487 63.200 -0.078 0.000 1.119 96 S HN 1.977 nan 8.310 nan 0.000 0.465 97 T N -0.815 113.715 114.554 -0.040 0.000 2.942 97 T HA 0.908 5.258 4.350 -0.000 0.000 0.289 97 T C 0.572 175.241 174.700 -0.051 0.000 1.044 97 T CA -0.226 61.856 62.100 -0.029 0.000 1.023 97 T CB 1.304 70.159 68.868 -0.021 0.000 1.123 97 T HN 1.173 nan 8.240 nan 0.000 0.512 98 G N -0.037 108.727 108.800 -0.061 0.000 3.392 98 G HA2 0.450 4.410 3.960 -0.000 0.000 0.185 98 G HA3 0.450 4.410 3.960 -0.000 0.000 0.185 98 G C 0.599 175.422 174.900 -0.127 0.000 1.206 98 G CA -0.113 44.931 45.100 -0.093 0.000 0.776 98 G HN 0.764 nan 8.290 nan 0.000 0.697 99 L N -0.329 120.775 121.223 -0.198 0.000 1.994 99 L HA 0.262 4.602 4.340 -0.000 0.000 0.208 99 L C 0.815 177.465 176.870 -0.366 0.000 1.071 99 L CA 0.917 55.563 54.840 -0.323 0.000 0.745 99 L CB -0.940 40.828 42.059 -0.485 0.000 0.892 99 L HN 0.332 nan 8.230 nan 0.000 0.431 100 Y N 1.190 121.403 120.300 -0.145 0.000 2.326 100 Y HA 0.418 4.968 4.550 -0.000 0.000 0.333 100 Y C 0.446 176.299 175.900 -0.078 0.000 1.240 100 Y CA -0.362 57.674 58.100 -0.107 0.000 1.365 100 Y CB 0.407 38.788 38.460 -0.133 0.000 1.289 100 Y HN 0.169 nan 8.280 nan 0.000 0.548 101 K N 0.996 121.474 120.400 0.130 0.000 2.512 101 K HA 0.709 5.029 4.320 -0.000 0.000 0.263 101 K C -1.590 175.054 176.600 0.074 0.000 0.966 101 K CA -1.089 55.236 56.287 0.064 0.000 0.851 101 K CB 3.140 35.655 32.500 0.024 0.000 1.395 101 K HN 0.739 nan 8.250 nan 0.000 0.440 102 E N 0.006 120.240 120.200 0.057 0.000 2.412 102 E HA 0.165 4.515 4.350 -0.000 0.000 0.279 102 E C -1.194 175.440 176.600 0.057 0.000 0.984 102 E CA -0.976 55.464 56.400 0.066 0.000 0.788 102 E CB 1.676 31.427 29.700 0.085 0.000 1.277 102 E HN 0.663 nan 8.360 nan 0.000 0.455 103 T N -0.088 114.507 114.554 0.068 0.000 2.834 103 T HA 0.233 4.583 4.350 -0.000 0.000 0.298 103 T C -0.225 174.528 174.700 0.088 0.000 0.966 103 T CA -0.360 61.780 62.100 0.067 0.000 1.141 103 T CB -0.266 68.647 68.868 0.076 0.000 0.905 103 T HN 0.498 nan 8.240 nan 0.000 0.535 104 N N 2.684 121.419 118.700 0.058 0.000 3.170 104 N HA 0.219 4.958 4.740 -0.000 0.000 0.305 104 N C -0.712 174.831 175.510 0.055 0.000 1.499 104 N CA -0.468 52.617 53.050 0.059 0.000 1.110 104 N CB 0.668 39.155 38.487 0.000 0.000 1.390 104 N HN 0.608 nan 8.380 nan 0.000 0.508 105 T N 1.406 116.027 114.554 0.112 0.000 2.851 105 T HA 0.227 4.577 4.350 -0.000 0.000 0.298 105 T C 0.303 175.104 174.700 0.168 0.000 0.977 105 T CA -0.024 62.140 62.100 0.106 0.000 1.126 105 T CB 0.827 69.769 68.868 0.123 0.000 0.916 105 T HN 0.111 nan 8.240 nan 0.000 0.529 106 I N 4.511 125.139 120.570 0.098 0.000 2.362 106 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 106 I C 0.363 176.676 176.117 0.327 0.000 0.994 106 I CA -0.560 60.854 61.300 0.191 0.000 1.158 106 I CB 1.453 39.456 38.000 0.004 0.000 1.315 106 I HN 0.545 nan 8.210 nan 0.000 0.451 107 L N 4.451 125.920 121.223 0.411 0.000 2.556 107 L HA 0.149 4.489 4.340 -0.000 0.000 0.226 107 L C 0.660 177.806 176.870 0.460 0.000 1.089 107 L CA 0.567 55.652 54.840 0.408 0.000 0.864 107 L CB -0.018 42.188 42.059 0.245 0.000 1.067 107 L HN 0.813 nan 8.230 nan 0.000 0.477 108 S N -2.656 113.362 115.700 0.530 0.000 2.586 108 S HA 0.509 4.979 4.470 -0.000 0.000 0.277 108 S C -2.145 172.855 174.600 0.667 0.000 1.131 108 S CA -0.801 57.654 58.200 0.425 0.000 0.848 108 S CB 1.268 64.625 63.200 0.262 0.000 1.091 108 S HN 0.085 nan 8.310 nan 0.000 0.453 109 W N 2.668 124.231 121.300 0.439 0.000 3.615 109 W HA 0.672 5.332 4.660 0.000 0.000 0.319 109 W C -1.436 175.343 176.519 0.434 0.000 1.172 109 W CA -0.184 57.480 57.345 0.532 0.000 1.240 109 W CB 1.420 31.303 29.460 0.705 0.000 1.313 109 W HN 1.336 nan 8.180 nan 0.000 0.487 110 S N 4.391 120.295 115.700 0.340 0.000 2.570 110 S HA 0.874 5.344 4.470 -0.000 0.000 0.286 110 S C -1.628 172.835 174.600 -0.229 0.000 1.099 110 S CA -0.659 57.453 58.200 -0.147 0.000 0.913 110 S CB 2.802 65.988 63.200 -0.023 0.000 1.085 110 S HN 0.575 nan 8.310 nan 0.000 0.480 111 F N 0.704 120.099 119.950 -0.926 0.000 2.578 111 F HA 0.713 5.240 4.527 -0.000 0.000 0.311 111 F C -1.094 174.450 175.800 -0.427 0.000 1.094 111 F CA -0.119 57.460 58.000 -0.702 0.000 0.923 111 F CB 2.307 40.597 39.000 -1.183 0.000 1.230 111 F HN 0.724 nan 8.300 nan 0.000 0.450 112 T N 3.486 117.528 114.554 -0.852 0.000 2.881 112 T HA 0.458 4.808 4.350 -0.000 0.000 0.291 112 T C -1.268 172.938 174.700 -0.823 0.000 0.990 112 T CA -0.685 61.057 62.100 -0.596 0.000 0.976 112 T CB 1.380 70.075 68.868 -0.289 0.000 0.970 112 T HN 0.588 nan 8.240 nan 0.000 0.438 113 S N 3.138 118.518 115.700 -0.534 0.000 2.473 113 S HA 0.675 5.145 4.470 -0.000 0.000 0.307 113 S C -1.028 173.555 174.600 -0.029 0.000 1.094 113 S CA -0.778 57.313 58.200 -0.182 0.000 1.070 113 S CB 0.506 63.774 63.200 0.113 0.000 1.019 113 S HN 0.574 nan 8.310 nan 0.000 0.480 114 K N 3.532 123.936 120.400 0.007 0.000 2.378 114 K HA 0.550 4.870 4.320 -0.000 0.000 0.252 114 K C -1.349 175.258 176.600 0.011 0.000 0.931 114 K CA -0.610 55.677 56.287 -0.001 0.000 0.794 114 K CB 1.931 34.412 32.500 -0.033 0.000 1.181 114 K HN 0.542 nan 8.250 nan 0.000 0.425 115 L N 3.682 124.889 121.223 -0.026 0.000 2.313 115 L HA 0.439 4.779 4.340 -0.000 0.000 0.283 115 L C -0.598 176.233 176.870 -0.064 0.000 1.013 115 L CA -0.720 54.078 54.840 -0.071 0.000 0.816 115 L CB 1.364 43.312 42.059 -0.184 0.000 1.236 115 L HN 0.482 nan 8.230 nan 0.000 0.419 116 K N 1.913 122.281 120.400 -0.054 0.000 2.156 116 K HA 0.641 4.961 4.320 -0.000 0.000 0.250 116 K C -0.201 176.364 176.600 -0.058 0.000 0.955 116 K CA -0.660 55.599 56.287 -0.046 0.000 0.855 116 K CB 2.340 34.819 32.500 -0.033 0.000 1.101 116 K HN 0.574 nan 8.250 nan 0.000 0.434 117 T N -1.834 112.692 114.554 -0.047 0.000 2.233 117 T HA 0.141 4.491 4.350 -0.000 0.000 0.172 117 T C 0.432 175.114 174.700 -0.031 0.000 0.740 117 T CA -0.458 61.615 62.100 -0.045 0.000 1.172 117 T CB -0.029 68.810 68.868 -0.048 0.000 2.941 117 T HN 0.398 nan 8.240 nan 0.000 0.398 118 N N 1.488 120.172 118.700 -0.026 0.000 2.699 118 N HA 0.581 5.321 4.740 -0.000 0.000 0.317 118 N C -1.180 174.318 175.510 -0.019 0.000 1.661 118 N CA 0.033 53.071 53.050 -0.021 0.000 0.979 118 N CB 1.023 39.500 38.487 -0.017 0.000 1.329 118 N HN 0.266 nan 8.380 nan 0.000 0.497 119 S N -1.534 114.154 115.700 -0.021 0.000 2.625 119 S HA 0.291 4.761 4.470 -0.000 0.000 0.271 119 S C 0.942 175.529 174.600 -0.022 0.000 1.161 119 S CA -0.395 57.794 58.200 -0.019 0.000 0.820 119 S CB 1.674 64.864 63.200 -0.017 0.000 1.137 119 S HN 0.085 nan 8.310 nan 0.000 0.470 120 T N 1.616 116.157 114.554 -0.021 0.000 2.985 120 T HA 0.154 4.504 4.350 -0.000 0.000 0.266 120 T C 0.605 175.291 174.700 -0.024 0.000 1.076 120 T CA 1.038 63.124 62.100 -0.024 0.000 1.135 120 T CB -0.099 68.756 68.868 -0.022 0.000 0.890 120 T HN 0.666 nan 8.240 nan 0.000 0.480 121 A N 2.647 125.455 122.820 -0.019 0.000 2.294 121 A HA 0.394 4.714 4.320 -0.000 0.000 0.316 121 A C -0.271 177.304 177.584 -0.015 0.000 1.359 121 A CA -0.834 51.194 52.037 -0.015 0.000 0.956 121 A CB 0.195 19.189 19.000 -0.009 0.000 1.155 121 A HN 0.204 nan 8.150 nan 0.000 0.544 122 D N 2.254 122.644 120.400 -0.017 0.000 2.400 122 D HA 0.174 4.814 4.640 -0.000 0.000 0.238 122 D C 1.483 177.776 176.300 -0.011 0.000 1.157 122 D CA 0.773 54.761 54.000 -0.019 0.000 0.889 122 D CB 1.005 41.794 40.800 -0.019 0.000 1.199 122 D HN 0.535 nan 8.370 nan 0.000 0.436 123 A N 1.990 124.797 122.820 -0.022 0.000 1.972 123 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 123 A C 0.927 178.519 177.584 0.013 0.000 1.169 123 A CA 1.453 53.480 52.037 -0.015 0.000 0.635 123 A CB -0.076 18.893 19.000 -0.051 0.000 0.810 123 A HN 0.634 nan 8.150 nan 0.000 0.446 124 Q N -1.355 118.450 119.800 0.009 0.000 2.443 124 Q HA 0.424 4.764 4.340 -0.000 0.000 0.258 124 Q C -1.899 174.127 176.000 0.042 0.000 0.967 124 Q CA -0.254 55.578 55.803 0.048 0.000 0.951 124 Q CB 1.850 30.633 28.738 0.074 0.000 1.459 124 Q HN 0.264 nan 8.270 nan 0.000 0.415 125 S N 2.171 117.910 115.700 0.067 0.000 2.526 125 S HA 0.740 5.209 4.470 -0.000 0.000 0.293 125 S C -1.573 173.097 174.600 0.117 0.000 1.092 125 S CA -0.632 57.605 58.200 0.062 0.000 0.980 125 S CB 1.547 64.768 63.200 0.036 0.000 1.048 125 S HN 0.515 nan 8.310 nan 0.000 0.483 126 L N 2.854 124.158 121.223 0.135 0.000 2.365 126 L HA 0.744 5.084 4.340 -0.000 0.000 0.273 126 L C -1.194 175.746 176.870 0.116 0.000 1.000 126 L CA -0.244 54.706 54.840 0.183 0.000 0.819 126 L CB 1.612 43.861 42.059 0.317 0.000 1.284 126 L HN 0.864 nan 8.230 nan 0.000 0.418 127 H N 4.347 123.405 119.070 -0.020 0.000 2.934 127 H HA 0.610 5.166 4.556 -0.000 0.000 0.340 127 H C -1.804 173.443 175.328 -0.134 0.000 1.008 127 H CA -0.761 55.192 56.048 -0.159 0.000 1.317 127 H CB 1.005 30.673 29.762 -0.157 0.000 1.670 127 H HN 0.498 nan 8.280 nan 0.000 0.516 128 F N 2.060 121.501 119.950 -0.849 0.000 2.546 128 F HA 0.745 5.272 4.527 -0.000 0.000 0.320 128 F C -0.841 174.340 175.800 -1.032 0.000 1.076 128 F CA -0.781 56.625 58.000 -0.991 0.000 0.928 128 F CB 1.750 40.141 39.000 -1.015 0.000 1.189 128 F HN 0.533 nan 8.300 nan 0.000 0.465 129 T N 0.175 114.321 114.554 -0.680 0.000 2.893 129 T HA 0.739 5.089 4.350 -0.000 0.000 0.293 129 T C -1.581 172.814 174.700 -0.509 0.000 1.027 129 T CA -0.607 61.248 62.100 -0.409 0.000 0.988 129 T CB 1.194 69.958 68.868 -0.174 0.000 1.043 129 T HN 0.507 nan 8.240 nan 0.000 0.461 130 F N 2.618 122.548 119.950 -0.032 0.000 2.477 130 F HA 0.509 5.036 4.527 0.000 0.000 0.335 130 F C 1.133 176.802 175.800 -0.218 0.000 1.130 130 F CA -1.100 56.777 58.000 -0.204 0.000 0.948 130 F CB 1.985 40.747 39.000 -0.398 0.000 1.154 130 F HN 0.572 nan 8.300 nan 0.000 0.439 131 N N 2.275 120.953 118.700 -0.035 0.000 2.205 131 N HA 0.024 4.764 4.740 -0.000 0.000 0.201 131 N C -0.615 174.863 175.510 -0.054 0.000 1.128 131 N CA 0.277 53.319 53.050 -0.012 0.000 0.867 131 N CB 0.688 39.189 38.487 0.023 0.000 0.996 131 N HN 0.781 nan 8.380 nan 0.000 0.503 132 Q N -0.601 119.083 119.800 -0.194 0.000 2.617 132 Q HA 0.205 4.545 4.340 -0.000 0.000 0.270 132 Q C -1.876 173.969 176.000 -0.258 0.000 0.967 132 Q CA -0.624 55.106 55.803 -0.122 0.000 0.887 132 Q CB 0.316 29.074 28.738 0.034 0.000 1.516 132 Q HN -0.156 nan 8.270 nan 0.000 0.395 133 F N 1.396 121.428 119.950 0.137 0.000 2.422 133 F HA 0.537 5.064 4.527 -0.000 0.000 0.333 133 F C 0.923 176.768 175.800 0.074 0.000 1.095 133 F CA -0.457 57.593 58.000 0.082 0.000 1.038 133 F CB 1.993 40.985 39.000 -0.012 0.000 1.156 133 F HN 0.695 nan 8.300 nan 0.000 0.483 134 S N 1.196 117.026 115.700 0.217 0.000 2.634 134 S HA 0.160 4.630 4.470 -0.000 0.000 0.261 134 S C 0.683 175.355 174.600 0.121 0.000 1.271 134 S CA -0.745 57.540 58.200 0.142 0.000 0.985 134 S CB 0.941 64.209 63.200 0.113 0.000 0.968 134 S HN 0.731 nan 8.310 nan 0.000 0.568 135 Q N 0.152 120.002 119.800 0.082 0.000 2.187 135 Q HA 0.093 4.432 4.340 -0.000 0.000 0.199 135 Q C -0.276 175.750 176.000 0.043 0.000 0.957 135 Q CA 0.724 56.562 55.803 0.060 0.000 0.857 135 Q CB -0.183 28.582 28.738 0.047 0.000 0.929 135 Q HN 0.538 nan 8.270 nan 0.000 0.453 136 N N 1.858 120.582 118.700 0.041 0.000 2.800 136 N HA 0.189 4.929 4.740 -0.000 0.000 0.240 136 N C -2.574 172.959 175.510 0.037 0.000 1.096 136 N CA -1.381 51.686 53.050 0.028 0.000 0.877 136 N CB 1.306 39.803 38.487 0.015 0.000 1.138 136 N HN 0.030 nan 8.380 nan 0.000 0.509 137 P HA 0.154 nan 4.420 nan 0.000 0.263 137 P C 0.499 177.816 177.300 0.029 0.000 1.601 137 P CA -0.241 62.895 63.100 0.060 0.000 1.161 137 P CB 0.608 32.343 31.700 0.059 0.000 1.730 138 K N 1.769 122.169 120.400 0.001 0.000 2.442 138 K HA -0.093 4.227 4.320 -0.000 0.000 0.198 138 K C 0.702 177.202 176.600 -0.166 0.000 1.042 138 K CA 1.077 57.318 56.287 -0.077 0.000 0.958 138 K CB -0.050 32.386 32.500 -0.107 0.000 0.766 138 K HN 0.508 nan 8.250 nan 0.000 0.474 139 D N -0.265 120.096 120.400 -0.064 0.000 2.369 139 D HA 0.022 4.662 4.640 -0.000 0.000 0.211 139 D C 0.364 176.666 176.300 0.003 0.000 1.077 139 D CA -0.084 53.855 54.000 -0.103 0.000 0.842 139 D CB -0.082 40.715 40.800 -0.005 0.000 0.947 139 D HN 0.011 nan 8.370 nan 0.000 0.509 140 L N 0.826 122.089 121.223 0.067 0.000 2.322 140 L HA 0.447 4.787 4.340 -0.000 0.000 0.281 140 L C -0.016 176.907 176.870 0.089 0.000 1.014 140 L CA -1.048 53.833 54.840 0.069 0.000 0.815 140 L CB 2.418 44.488 42.059 0.018 0.000 1.247 140 L HN -0.212 nan 8.230 nan 0.000 0.421 141 I N 4.665 125.260 120.570 0.041 0.000 2.308 141 I HA 0.176 4.346 4.170 -0.000 0.000 0.293 141 I C -0.105 176.001 176.117 -0.019 0.000 1.078 141 I CA -0.093 61.202 61.300 -0.009 0.000 1.292 141 I CB 0.240 38.171 38.000 -0.115 0.000 1.423 141 I HN 0.333 nan 8.210 nan 0.000 0.493 142 L N 7.278 128.490 121.223 -0.018 0.000 2.326 142 L HA 0.409 4.749 4.340 -0.000 0.000 0.278 142 L C -0.044 176.799 176.870 -0.044 0.000 1.092 142 L CA -0.354 54.461 54.840 -0.041 0.000 0.810 142 L CB 0.679 42.711 42.059 -0.045 0.000 1.153 142 L HN 0.605 nan 8.230 nan 0.000 0.439 143 Q N 1.274 121.041 119.800 -0.055 0.000 2.397 143 Q HA 0.579 4.919 4.340 -0.000 0.000 0.275 143 Q C 0.406 176.364 176.000 -0.071 0.000 1.090 143 Q CA -0.233 55.535 55.803 -0.059 0.000 0.809 143 Q CB 2.531 31.235 28.738 -0.057 0.000 1.362 143 Q HN 0.818 nan 8.270 nan 0.000 0.431 144 G N 2.024 110.781 108.800 -0.071 0.000 2.583 144 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.292 144 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.292 144 G C 0.012 174.870 174.900 -0.070 0.000 1.203 144 G CA 0.619 45.672 45.100 -0.078 0.000 0.987 144 G HN 0.739 nan 8.290 nan 0.000 0.554 145 D N 1.681 122.035 120.400 -0.075 0.000 2.348 145 D HA 0.433 5.073 4.640 -0.000 0.000 0.211 145 D C 1.624 177.882 176.300 -0.070 0.000 0.998 145 D CA 0.998 54.958 54.000 -0.066 0.000 0.873 145 D CB -0.376 40.386 40.800 -0.065 0.000 0.925 145 D HN 0.934 nan 8.370 nan 0.000 0.524 146 A N 0.936 123.705 122.820 -0.084 0.000 2.566 146 A HA 0.360 4.680 4.320 -0.000 0.000 0.245 146 A C 0.752 178.284 177.584 -0.087 0.000 1.056 146 A CA 0.397 52.375 52.037 -0.099 0.000 0.757 146 A CB -0.067 18.864 19.000 -0.116 0.000 0.979 146 A HN 0.186 nan 8.150 nan 0.000 0.508 147 S N 1.110 116.755 115.700 -0.092 0.000 2.615 147 S HA 0.804 5.274 4.470 -0.000 0.000 0.269 147 S C -0.418 174.130 174.600 -0.087 0.000 1.161 147 S CA -0.023 58.133 58.200 -0.073 0.000 0.817 147 S CB 1.222 64.395 63.200 -0.046 0.000 1.131 147 S HN 1.737 nan 8.310 nan 0.000 0.467 148 T N -0.475 114.047 114.554 -0.054 0.000 2.925 148 T HA 0.727 5.077 4.350 -0.000 0.000 0.285 148 T C -0.674 174.030 174.700 0.007 0.000 1.021 148 T CA -0.456 61.626 62.100 -0.031 0.000 1.042 148 T CB 1.030 69.909 68.868 0.019 0.000 1.037 148 T HN 0.863 nan 8.240 nan 0.000 0.481 149 D N -0.132 120.285 120.400 0.028 0.000 2.494 149 D HA 0.358 4.998 4.640 -0.000 0.000 0.259 149 D C 1.353 177.686 176.300 0.055 0.000 1.109 149 D CA -0.466 53.556 54.000 0.035 0.000 1.040 149 D CB 0.913 41.733 40.800 0.033 0.000 1.175 149 D HN 0.498 nan 8.370 nan 0.000 0.584 150 S N -1.158 114.571 115.700 0.048 0.000 2.561 150 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 150 S C 0.426 175.062 174.600 0.061 0.000 0.977 150 S CA 0.408 58.637 58.200 0.050 0.000 0.926 150 S CB -0.356 62.866 63.200 0.038 0.000 0.769 150 S HN 0.429 nan 8.310 nan 0.000 0.533 151 D N 1.150 121.593 120.400 0.071 0.000 2.339 151 D HA 0.248 4.887 4.640 -0.000 0.000 0.217 151 D C 1.316 177.683 176.300 0.110 0.000 1.050 151 D CA 0.774 54.822 54.000 0.081 0.000 0.856 151 D CB 0.155 41.002 40.800 0.079 0.000 0.922 151 D HN 0.599 nan 8.370 nan 0.000 0.518 152 G N 1.380 110.259 108.800 0.130 0.000 2.171 152 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.238 152 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.238 152 G C -0.102 174.980 174.900 0.303 0.000 1.039 152 G CA -0.476 44.738 45.100 0.190 0.000 0.759 152 G HN 0.162 nan 8.290 nan 0.000 0.501 153 N N -0.449 118.390 118.700 0.232 0.000 2.417 153 N HA 0.588 5.328 4.740 -0.000 0.000 0.300 153 N C -0.290 175.248 175.510 0.047 0.000 1.102 153 N CA -0.674 52.517 53.050 0.236 0.000 0.886 153 N CB 1.955 40.534 38.487 0.154 0.000 1.203 153 N HN 0.334 nan 8.380 nan 0.000 0.496 154 L N 1.975 123.068 121.223 -0.215 0.000 2.261 154 L HA 0.243 4.583 4.340 -0.000 0.000 0.289 154 L C -0.441 176.290 176.870 -0.233 0.000 1.059 154 L CA -0.128 54.437 54.840 -0.457 0.000 0.816 154 L CB 0.367 41.740 42.059 -1.144 0.000 1.191 154 L HN 0.257 nan 8.230 nan 0.000 0.431 155 Q N 6.213 125.926 119.800 -0.144 0.000 2.406 155 Q HA 0.209 4.549 4.340 -0.000 0.000 0.242 155 Q C 0.905 176.838 176.000 -0.112 0.000 1.036 155 Q CA -0.130 55.620 55.803 -0.088 0.000 0.904 155 Q CB 1.423 30.134 28.738 -0.045 0.000 1.244 155 Q HN 0.857 nan 8.270 nan 0.000 0.478 156 L N 0.410 121.558 121.223 -0.125 0.000 2.191 156 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 156 L C 1.029 177.840 176.870 -0.098 0.000 1.103 156 L CA 1.111 55.872 54.840 -0.133 0.000 0.769 156 L CB -0.019 41.949 42.059 -0.152 0.000 0.908 156 L HN 0.348 nan 8.230 nan 0.000 0.438 157 T N -0.742 113.770 114.554 -0.070 0.000 2.908 157 T HA 0.341 4.691 4.350 -0.000 0.000 0.290 157 T C -0.038 174.638 174.700 -0.041 0.000 1.034 157 T CA -0.738 61.330 62.100 -0.054 0.000 1.010 157 T CB 1.802 70.647 68.868 -0.039 0.000 1.068 157 T HN -0.055 nan 8.240 nan 0.000 0.481 158 R N 1.874 122.351 120.500 -0.038 0.000 2.538 158 R HA 0.290 4.630 4.340 -0.000 0.000 0.282 158 R C -0.919 175.370 176.300 -0.017 0.000 1.009 158 R CA 0.160 56.242 56.100 -0.030 0.000 1.063 158 R CB 0.191 30.472 30.300 -0.032 0.000 0.945 158 R HN 0.330 nan 8.270 nan 0.000 0.414 159 V N 2.125 122.032 119.914 -0.012 0.000 2.638 159 V HA 0.223 4.343 4.120 -0.000 0.000 0.306 159 V C -0.380 175.713 176.094 -0.003 0.000 1.052 159 V CA -0.651 61.647 62.300 -0.002 0.000 0.885 159 V CB 2.385 34.212 31.823 0.005 0.000 0.999 159 V HN 0.712 nan 8.190 nan 0.000 0.424 160 S N 4.295 119.994 115.700 -0.001 0.000 2.577 160 S HA 0.367 4.837 4.470 -0.000 0.000 0.294 160 S C 0.123 174.725 174.600 0.004 0.000 1.161 160 S CA -0.466 57.733 58.200 -0.001 0.000 1.143 160 S CB 0.184 63.381 63.200 -0.005 0.000 0.991 160 S HN 0.811 nan 8.310 nan 0.000 0.475 161 N N 2.205 120.909 118.700 0.006 0.000 2.607 161 N HA -0.215 4.525 4.740 -0.000 0.000 0.285 161 N C 1.061 176.579 175.510 0.012 0.000 1.151 161 N CA 1.481 54.536 53.050 0.009 0.000 0.749 161 N CB -1.118 37.373 38.487 0.007 0.000 0.923 161 N HN 1.167 nan 8.380 nan 0.000 0.552 162 G N -0.434 108.375 108.800 0.016 0.000 2.498 162 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.229 162 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.229 162 G C 0.115 175.027 174.900 0.021 0.000 1.156 162 G CA 0.988 46.100 45.100 0.020 0.000 0.680 162 G HN 1.666 nan 8.290 nan 0.000 0.512 163 S N 3.723 119.433 115.700 0.016 0.000 2.457 163 S HA 0.696 5.166 4.470 -0.000 0.000 0.289 163 S C -1.885 172.723 174.600 0.012 0.000 1.163 163 S CA -0.636 57.573 58.200 0.016 0.000 1.078 163 S CB 2.386 65.593 63.200 0.012 0.000 0.987 163 S HN 0.453 nan 8.310 nan 0.000 0.482 164 P HA 0.212 nan 4.420 nan 0.000 0.272 164 P C -0.978 176.324 177.300 0.003 0.000 1.230 164 P CA -0.258 62.849 63.100 0.012 0.000 0.788 164 P CB 0.488 32.202 31.700 0.024 0.000 0.949 165 Q N -0.043 119.752 119.800 -0.007 0.000 2.399 165 Q HA 0.406 4.746 4.340 -0.000 0.000 0.276 165 Q C -0.070 175.914 176.000 -0.028 0.000 1.098 165 Q CA -0.701 55.091 55.803 -0.019 0.000 0.827 165 Q CB 1.835 30.558 28.738 -0.024 0.000 1.386 165 Q HN 0.461 nan 8.270 nan 0.000 0.443 166 S N 0.970 116.645 115.700 -0.041 0.000 2.632 166 S HA 0.315 4.785 4.470 -0.000 0.000 0.267 166 S C 0.135 174.699 174.600 -0.061 0.000 1.276 166 S CA -0.751 57.415 58.200 -0.057 0.000 0.998 166 S CB 0.323 63.472 63.200 -0.084 0.000 0.953 166 S HN 0.620 nan 8.310 nan 0.000 0.547 167 N N 0.334 118.992 118.700 -0.069 0.000 2.667 167 N HA -0.166 4.574 4.740 -0.000 0.000 0.263 167 N C -0.757 174.713 175.510 -0.067 0.000 1.038 167 N CA 0.911 53.918 53.050 -0.071 0.000 0.749 167 N CB -1.175 37.268 38.487 -0.073 0.000 0.892 167 N HN 0.680 nan 8.380 nan 0.000 0.546 168 S N -0.590 115.072 115.700 -0.064 0.000 2.542 168 S HA 0.805 5.275 4.470 -0.000 0.000 0.293 168 S C -0.341 174.213 174.600 -0.077 0.000 1.089 168 S CA -0.381 57.779 58.200 -0.066 0.000 0.961 168 S CB 2.157 65.325 63.200 -0.054 0.000 1.062 168 S HN 0.475 nan 8.310 nan 0.000 0.483 169 V N 0.548 120.409 119.914 -0.089 0.000 2.971 169 V HA 1.056 5.176 4.120 -0.000 0.000 0.309 169 V C -0.269 175.759 176.094 -0.110 0.000 1.130 169 V CA -0.132 62.104 62.300 -0.107 0.000 0.964 169 V CB 1.242 32.991 31.823 -0.123 0.000 1.029 169 V HN 1.320 nan 8.190 nan 0.000 0.427 170 G N 2.900 111.625 108.800 -0.125 0.000 2.752 170 G HA2 0.694 4.654 3.960 -0.000 0.000 0.298 170 G HA3 0.694 4.654 3.960 -0.000 0.000 0.298 170 G C -1.566 173.252 174.900 -0.137 0.000 1.434 170 G CA -1.002 44.026 45.100 -0.120 0.000 1.004 170 G HN 0.886 nan 8.290 nan 0.000 0.560 171 R N -0.053 120.378 120.500 -0.114 0.000 2.771 171 R HA 0.830 5.170 4.340 -0.000 0.000 0.274 171 R C -1.030 175.229 176.300 -0.068 0.000 0.987 171 R CA -1.047 55.005 56.100 -0.079 0.000 0.908 171 R CB 2.741 33.016 30.300 -0.042 0.000 1.213 171 R HN 0.884 nan 8.270 nan 0.000 0.468 172 A N 2.675 125.455 122.820 -0.067 0.000 2.411 172 A HA 0.537 4.857 4.320 -0.000 0.000 0.285 172 A C -1.235 176.346 177.584 -0.005 0.000 1.129 172 A CA -0.598 51.399 52.037 -0.067 0.000 0.736 172 A CB 0.692 19.605 19.000 -0.144 0.000 1.186 172 A HN 0.417 nan 8.150 nan 0.000 0.445 173 L N 1.700 122.940 121.223 0.028 0.000 2.331 173 L HA 0.447 4.787 4.340 -0.000 0.000 0.275 173 L C -0.170 176.774 176.870 0.124 0.000 1.022 173 L CA -0.581 54.280 54.840 0.034 0.000 0.812 173 L CB 1.096 43.111 42.059 -0.074 0.000 1.257 173 L HN 0.672 nan 8.230 nan 0.000 0.435 174 Y N 0.858 121.175 120.300 0.027 0.000 2.377 174 Y HA -0.002 4.547 4.550 -0.000 0.000 0.330 174 Y C 0.976 176.842 175.900 -0.057 0.000 1.108 174 Y CA -0.044 57.982 58.100 -0.123 0.000 1.308 174 Y CB 0.412 38.583 38.460 -0.482 0.000 1.216 174 Y HN 0.563 nan 8.280 nan 0.000 0.518 175 Y N 4.151 123.975 120.300 -0.794 0.000 2.151 175 Y HA -0.153 4.397 4.550 -0.000 0.000 0.284 175 Y C 1.213 176.867 175.900 -0.410 0.000 1.166 175 Y CA 1.541 59.324 58.100 -0.528 0.000 1.163 175 Y CB -0.257 37.897 38.460 -0.510 0.000 0.974 175 Y HN 0.671 nan 8.280 nan 0.000 0.511 176 A N 1.038 123.629 122.820 -0.382 0.000 2.366 176 A HA 0.375 4.695 4.320 -0.000 0.000 0.272 176 A C -2.500 175.177 177.584 0.154 0.000 1.135 176 A CA -1.486 50.559 52.037 0.013 0.000 0.804 176 A CB -0.241 18.886 19.000 0.213 0.000 1.064 176 A HN 0.117 nan 8.150 nan 0.000 0.499 177 P HA 0.316 nan 4.420 nan 0.000 0.275 177 P C -0.754 176.818 177.300 0.454 0.000 1.227 177 P CA -0.154 63.084 63.100 0.230 0.000 0.781 177 P CB 0.984 32.764 31.700 0.134 0.000 0.906 178 V N 3.055 123.234 119.914 0.441 0.000 2.435 178 V HA 0.172 4.292 4.120 -0.000 0.000 0.290 178 V C 0.424 176.740 176.094 0.369 0.000 1.030 178 V CA -0.426 62.131 62.300 0.429 0.000 0.881 178 V CB 0.936 32.963 31.823 0.340 0.000 0.983 178 V HN 0.613 nan 8.190 nan 0.000 0.445 179 H N 4.138 123.202 119.070 -0.010 0.000 2.820 179 H HA 0.222 4.778 4.556 -0.000 0.000 0.248 179 H C 1.042 176.225 175.328 -0.242 0.000 1.714 179 H CA -0.472 55.200 56.048 -0.627 0.000 1.334 179 H CB 1.146 30.231 29.762 -1.128 0.000 1.693 179 H HN 0.685 nan 8.280 nan 0.000 0.548 180 V N 2.401 122.314 119.914 -0.003 0.000 3.305 180 V HA 0.023 4.143 4.120 -0.000 0.000 0.269 180 V C 0.421 176.633 176.094 0.197 0.000 1.157 180 V CA 0.370 62.750 62.300 0.133 0.000 1.157 180 V CB -0.547 31.403 31.823 0.211 0.000 0.772 180 V HN 0.657 nan 8.190 nan 0.000 0.498 181 W N -0.266 120.856 121.300 -0.296 0.000 3.419 181 W HA 0.525 5.185 4.660 0.000 0.000 0.298 181 W C -2.522 173.785 176.519 -0.353 0.000 1.260 181 W CA -0.531 56.670 57.345 -0.240 0.000 1.199 181 W CB 1.720 31.145 29.460 -0.058 0.000 1.349 181 W HN 0.124 nan 8.180 nan 0.000 0.557 182 D N 2.813 122.348 120.400 -1.440 0.000 2.609 182 D HA 0.137 4.776 4.640 -0.000 0.000 0.239 182 D C 0.493 176.022 176.300 -1.285 0.000 1.229 182 D CA -0.288 53.120 54.000 -0.986 0.000 0.808 182 D CB 2.278 42.716 40.800 -0.603 0.000 1.448 182 D HN 0.408 nan 8.370 nan 0.000 0.433 183 K N -0.420 119.632 120.400 -0.580 0.000 2.296 183 K HA 0.043 4.363 4.320 -0.000 0.000 0.200 183 K C 1.161 177.602 176.600 -0.264 0.000 1.048 183 K CA 1.052 57.144 56.287 -0.324 0.000 0.966 183 K CB -0.159 32.309 32.500 -0.052 0.000 0.754 183 K HN 0.125 nan 8.250 nan 0.000 0.466 184 S N 0.319 115.859 115.700 -0.267 0.000 2.631 184 S HA 0.343 4.813 4.470 -0.000 0.000 0.217 184 S C 0.579 175.038 174.600 -0.234 0.000 0.958 184 S CA -0.284 57.809 58.200 -0.179 0.000 0.920 184 S CB -0.118 63.013 63.200 -0.116 0.000 0.776 184 S HN 0.430 nan 8.310 nan 0.000 0.517 185 A N 1.009 123.568 122.820 -0.435 0.000 2.363 185 A HA 0.588 4.908 4.320 -0.000 0.000 0.270 185 A C 0.980 178.448 177.584 -0.194 0.000 1.121 185 A CA -0.550 51.233 52.037 -0.423 0.000 0.800 185 A CB 0.510 19.031 19.000 -0.798 0.000 1.052 185 A HN 0.166 nan 8.150 nan 0.000 0.493 186 V N 2.447 122.319 119.914 -0.070 0.000 2.795 186 V HA 0.074 4.194 4.120 -0.000 0.000 0.243 186 V C 0.338 176.480 176.094 0.081 0.000 1.069 186 V CA 1.053 63.365 62.300 0.019 0.000 1.089 186 V CB 0.062 31.881 31.823 -0.007 0.000 0.756 186 V HN 0.629 nan 8.190 nan 0.000 0.471 187 V N -0.808 119.144 119.914 0.063 0.000 2.971 187 V HA 0.898 5.018 4.120 -0.000 0.000 0.309 187 V C -0.719 175.444 176.094 0.115 0.000 1.130 187 V CA -0.465 61.889 62.300 0.089 0.000 0.964 187 V CB 1.696 33.525 31.823 0.011 0.000 1.029 187 V HN 0.215 nan 8.190 nan 0.000 0.427 188 A N 2.136 125.058 122.820 0.171 0.000 2.449 188 A HA 1.008 5.328 4.320 -0.000 0.000 0.302 188 A C -0.388 177.276 177.584 0.133 0.000 1.048 188 A CA -0.184 51.969 52.037 0.193 0.000 0.708 188 A CB 2.006 21.233 19.000 0.378 0.000 1.274 188 A HN 1.465 nan 8.150 nan 0.000 0.410 189 S N 0.271 116.045 115.700 0.123 0.000 2.588 189 S HA 0.942 5.412 4.470 -0.000 0.000 0.275 189 S C -0.761 173.944 174.600 0.174 0.000 1.130 189 S CA -0.644 57.576 58.200 0.032 0.000 0.855 189 S CB 1.429 64.575 63.200 -0.089 0.000 1.116 189 S HN 1.822 nan 8.310 nan 0.000 0.472 190 F N -1.439 118.558 119.950 0.078 0.000 2.668 190 F HA 0.833 5.360 4.527 -0.000 0.000 0.309 190 F C -1.650 174.115 175.800 -0.057 0.000 1.117 190 F CA -0.844 57.114 58.000 -0.072 0.000 0.951 190 F CB 1.170 40.188 39.000 0.031 0.000 1.323 190 F HN 0.543 nan 8.300 nan 0.000 0.451 191 D N 1.028 121.443 120.400 0.025 0.000 2.732 191 D HA 0.667 5.307 4.640 -0.000 0.000 0.229 191 D C -1.378 174.969 176.300 0.078 0.000 1.152 191 D CA -0.521 53.499 54.000 0.033 0.000 0.854 191 D CB 2.487 43.246 40.800 -0.068 0.000 1.590 191 D HN 0.970 nan 8.370 nan 0.000 0.468 192 A N 0.892 123.786 122.820 0.123 0.000 2.515 192 A HA 0.739 5.059 4.320 -0.000 0.000 0.298 192 A C -0.827 176.855 177.584 0.162 0.000 1.059 192 A CA -0.525 51.600 52.037 0.146 0.000 0.698 192 A CB 2.026 20.958 19.000 -0.114 0.000 1.289 192 A HN 0.352 nan 8.150 nan 0.000 0.404 193 T N 1.752 116.477 114.554 0.285 0.000 2.861 193 T HA 0.722 5.072 4.350 -0.000 0.000 0.287 193 T C -1.026 173.960 174.700 0.476 0.000 1.003 193 T CA -0.152 62.090 62.100 0.237 0.000 0.977 193 T CB 0.818 69.837 68.868 0.251 0.000 0.996 193 T HN 1.001 nan 8.240 nan 0.000 0.448 194 F N -0.369 119.690 119.950 0.181 0.000 2.591 194 F HA 0.775 5.302 4.527 -0.000 0.000 0.309 194 F C -0.103 175.799 175.800 0.170 0.000 1.098 194 F CA -1.156 56.993 58.000 0.248 0.000 0.937 194 F CB 0.994 40.110 39.000 0.193 0.000 1.250 194 F HN 0.536 nan 8.300 nan 0.000 0.447 195 T N 0.965 115.688 114.554 0.283 0.000 2.902 195 T HA 0.797 5.147 4.350 -0.000 0.000 0.283 195 T C -0.909 173.993 174.700 0.336 0.000 1.009 195 T CA -0.505 61.657 62.100 0.104 0.000 1.051 195 T CB 1.304 70.186 68.868 0.023 0.000 0.999 195 T HN 0.875 nan 8.240 nan 0.000 0.474 196 F N 1.104 121.162 119.950 0.180 0.000 2.599 196 F HA 0.812 5.339 4.527 -0.000 0.000 0.311 196 F C -1.689 174.229 175.800 0.197 0.000 1.076 196 F CA -1.912 56.227 58.000 0.231 0.000 0.937 196 F CB 1.417 40.599 39.000 0.304 0.000 1.282 196 F HN 0.604 nan 8.300 nan 0.000 0.460 197 L N 3.966 125.399 121.223 0.350 0.000 2.319 197 L HA 0.633 4.973 4.340 -0.000 0.000 0.281 197 L C -1.333 175.743 176.870 0.344 0.000 1.005 197 L CA -0.617 54.390 54.840 0.278 0.000 0.828 197 L CB 1.201 43.363 42.059 0.172 0.000 1.227 197 L HN 0.698 nan 8.230 nan 0.000 0.415 198 I N 5.340 126.156 120.570 0.409 0.000 2.337 198 I HA 0.404 4.574 4.170 -0.000 0.000 0.285 198 I C -0.276 175.956 176.117 0.192 0.000 1.041 198 I CA -0.429 61.055 61.300 0.306 0.000 1.199 198 I CB 1.042 39.264 38.000 0.370 0.000 1.370 198 I HN 0.561 nan 8.210 nan 0.000 0.470 199 K N 4.151 124.632 120.400 0.134 0.000 2.340 199 K HA 0.788 5.108 4.320 -0.000 0.000 0.244 199 K C -0.940 175.701 176.600 0.069 0.000 0.973 199 K CA -0.507 55.832 56.287 0.087 0.000 0.828 199 K CB 2.024 34.570 32.500 0.077 0.000 1.226 199 K HN 0.419 nan 8.250 nan 0.000 0.437 200 S N 0.509 116.239 115.700 0.050 0.000 2.579 200 S HA 0.188 4.658 4.470 -0.000 0.000 0.290 200 S C -0.268 174.353 174.600 0.035 0.000 1.123 200 S CA -0.622 57.606 58.200 0.046 0.000 0.894 200 S CB 1.348 64.579 63.200 0.053 0.000 1.095 200 S HN 0.689 nan 8.310 nan 0.000 0.450 201 T N 2.368 116.943 114.554 0.034 0.000 3.055 201 T HA 0.084 4.434 4.350 -0.000 0.000 0.265 201 T C 0.057 174.776 174.700 0.032 0.000 1.111 201 T CA 0.787 62.904 62.100 0.028 0.000 1.118 201 T CB -0.231 68.651 68.868 0.025 0.000 0.909 201 T HN 0.557 nan 8.240 nan 0.000 0.501 202 D N 0.379 120.806 120.400 0.045 0.000 2.348 202 D HA 0.274 4.914 4.640 -0.000 0.000 0.249 202 D C 1.152 177.477 176.300 0.042 0.000 1.110 202 D CA -0.226 53.809 54.000 0.058 0.000 0.967 202 D CB 1.169 42.029 40.800 0.100 0.000 1.139 202 D HN -0.028 nan 8.370 nan 0.000 0.466 203 S N -0.273 115.449 115.700 0.036 0.000 2.371 203 S HA -0.103 4.367 4.470 -0.000 0.000 0.221 203 S C 0.337 174.929 174.600 -0.014 0.000 1.036 203 S CA 0.503 58.707 58.200 0.007 0.000 0.965 203 S CB -0.079 63.123 63.200 0.002 0.000 0.845 203 S HN 0.406 nan 8.310 nan 0.000 0.475 204 D N 1.081 121.465 120.400 -0.025 0.000 2.295 204 D HA 0.446 5.086 4.640 -0.000 0.000 0.248 204 D C -0.135 176.135 176.300 -0.051 0.000 1.154 204 D CA -0.182 53.734 54.000 -0.139 0.000 0.857 204 D CB 0.774 41.313 40.800 -0.435 0.000 1.117 204 D HN 0.506 nan 8.370 nan 0.000 0.468 205 I N -0.109 120.461 120.570 -0.001 0.000 2.957 205 I HA 0.952 5.122 4.170 -0.000 0.000 0.310 205 I C -0.913 175.290 176.117 0.144 0.000 1.063 205 I CA -1.049 60.303 61.300 0.085 0.000 1.033 205 I CB 2.297 40.338 38.000 0.069 0.000 1.230 205 I HN 0.372 nan 8.210 nan 0.000 0.447 206 A N 2.586 125.486 122.820 0.133 0.000 2.608 206 A HA 0.471 4.791 4.320 -0.000 0.000 0.292 206 A C -0.849 176.780 177.584 0.075 0.000 1.066 206 A CA -0.490 51.619 52.037 0.119 0.000 0.676 206 A CB 1.650 20.657 19.000 0.011 0.000 1.277 206 A HN 0.849 nan 8.150 nan 0.000 0.413 207 D N -0.470 119.965 120.400 0.057 0.000 2.457 207 D HA 0.414 5.054 4.640 -0.000 0.000 0.254 207 D C 0.715 177.059 176.300 0.075 0.000 1.097 207 D CA 1.493 55.538 54.000 0.075 0.000 0.870 207 D CB 1.559 42.377 40.800 0.029 0.000 1.253 207 D HN 1.356 nan 8.370 nan 0.000 0.500 208 G N 0.568 109.396 108.800 0.046 0.000 2.369 208 G HA2 0.167 4.127 3.960 -0.000 0.000 0.295 208 G HA3 0.167 4.127 3.960 -0.000 0.000 0.295 208 G C -1.776 173.107 174.900 -0.028 0.000 1.298 208 G CA -0.872 44.249 45.100 0.035 0.000 0.940 208 G HN 0.022 nan 8.290 nan 0.000 0.536 209 I N 0.525 121.054 120.570 -0.068 0.000 2.608 209 I HA 0.725 4.894 4.170 -0.000 0.000 0.295 209 I C 0.343 176.385 176.117 -0.124 0.000 1.049 209 I CA -0.895 60.328 61.300 -0.128 0.000 1.063 209 I CB 2.151 40.055 38.000 -0.159 0.000 1.248 209 I HN 1.045 nan 8.210 nan 0.000 0.424 210 A N 5.063 127.795 122.820 -0.146 0.000 2.414 210 A HA 0.716 5.036 4.320 -0.000 0.000 0.306 210 A C -1.421 176.140 177.584 -0.038 0.000 1.054 210 A CA -0.426 51.575 52.037 -0.061 0.000 0.724 210 A CB 1.370 20.326 19.000 -0.074 0.000 1.267 210 A HN 0.584 nan 8.150 nan 0.000 0.418 211 F N 2.597 122.517 119.950 -0.049 0.000 2.399 211 F HA 0.789 5.316 4.527 -0.000 0.000 0.334 211 F C -0.832 175.086 175.800 0.196 0.000 1.097 211 F CA -0.894 57.097 58.000 -0.016 0.000 1.076 211 F CB 0.997 40.057 39.000 0.100 0.000 1.162 211 F HN 0.631 nan 8.300 nan 0.000 0.495 212 F N 4.673 123.988 119.950 -1.058 0.000 2.665 212 F HA 0.686 5.213 4.527 0.000 0.000 0.308 212 F C -2.204 173.166 175.800 -0.717 0.000 1.112 212 F CA -1.867 55.740 58.000 -0.654 0.000 0.972 212 F CB 0.642 39.408 39.000 -0.390 0.000 1.295 212 F HN 0.315 nan 8.300 nan 0.000 0.440 213 I N 2.955 123.284 120.570 -0.402 0.000 2.378 213 I HA 0.833 5.003 4.170 -0.000 0.000 0.291 213 I C -0.250 175.790 176.117 -0.128 0.000 0.992 213 I CA -0.858 60.219 61.300 -0.372 0.000 1.154 213 I CB 1.619 39.464 38.000 -0.258 0.000 1.315 213 I HN 1.019 nan 8.210 nan 0.000 0.448 214 A N 5.546 128.288 122.820 -0.129 0.000 2.566 214 A HA 0.563 4.883 4.320 -0.000 0.000 0.292 214 A C -0.816 176.767 177.584 -0.003 0.000 1.112 214 A CA -0.947 51.090 52.037 -0.000 0.000 0.707 214 A CB 1.219 20.282 19.000 0.104 0.000 1.302 214 A HN 0.760 nan 8.150 nan 0.000 0.409 215 N N 0.697 119.413 118.700 0.028 0.000 2.395 215 N HA -0.047 4.693 4.740 -0.000 0.000 0.246 215 N C 1.164 176.687 175.510 0.021 0.000 1.246 215 N CA 0.778 53.854 53.050 0.042 0.000 0.879 215 N CB 0.347 38.861 38.487 0.046 0.000 1.098 215 N HN 0.825 nan 8.380 nan 0.000 0.444 216 T N -1.974 112.601 114.554 0.035 0.000 2.760 216 T HA -0.270 4.080 4.350 -0.000 0.000 0.269 216 T C 0.797 175.469 174.700 -0.046 0.000 1.047 216 T CA 1.740 63.839 62.100 -0.002 0.000 1.139 216 T CB -0.403 68.466 68.868 0.002 0.000 0.855 216 T HN 0.750 nan 8.240 nan 0.000 0.471 217 D N 0.688 121.069 120.400 -0.032 0.000 2.388 217 D HA 0.218 4.858 4.640 -0.000 0.000 0.221 217 D C 0.459 176.738 176.300 -0.034 0.000 1.133 217 D CA -0.331 53.641 54.000 -0.046 0.000 0.831 217 D CB -0.384 40.393 40.800 -0.039 0.000 0.962 217 D HN 0.369 nan 8.370 nan 0.000 0.502 218 S N 0.364 116.052 115.700 -0.019 0.000 2.546 218 S HA 0.318 4.788 4.470 -0.000 0.000 0.290 218 S C 0.234 174.825 174.600 -0.015 0.000 1.290 218 S CA -0.250 57.947 58.200 -0.006 0.000 1.069 218 S CB 0.088 63.309 63.200 0.035 0.000 0.846 218 S HN 0.445 nan 8.310 nan 0.000 0.495 219 S N 4.609 120.290 115.700 -0.032 0.000 2.704 219 S HA 0.589 5.059 4.470 -0.000 0.000 0.296 219 S C -0.308 174.245 174.600 -0.077 0.000 1.138 219 S CA -1.089 57.083 58.200 -0.046 0.000 0.875 219 S CB 0.521 63.695 63.200 -0.042 0.000 1.151 219 S HN 0.680 nan 8.310 nan 0.000 0.500 220 I N 2.508 123.022 120.570 -0.094 0.000 2.664 220 I HA 0.157 4.327 4.170 -0.000 0.000 0.284 220 I C -2.068 173.990 176.117 -0.099 0.000 1.154 220 I CA -1.234 59.987 61.300 -0.130 0.000 1.402 220 I CB -0.279 37.640 38.000 -0.135 0.000 1.395 220 I HN 0.467 nan 8.210 nan 0.000 0.545 221 P HA 0.050 nan 4.420 nan 0.000 0.272 221 P C -0.615 176.675 177.300 -0.017 0.000 1.240 221 P CA -0.200 62.877 63.100 -0.039 0.000 0.791 221 P CB 0.391 32.067 31.700 -0.041 0.000 0.978 222 H N 0.178 119.224 119.070 -0.041 0.000 2.683 222 H HA 0.385 4.941 4.556 -0.000 0.000 0.339 222 H C 1.242 176.553 175.328 -0.028 0.000 1.081 222 H CA 1.375 57.402 56.048 -0.035 0.000 1.432 222 H CB -0.133 29.613 29.762 -0.026 0.000 1.462 222 H HN 0.718 nan 8.280 nan 0.000 0.557 223 G N 3.247 112.008 108.800 -0.066 0.000 2.272 223 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.280 223 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.280 223 G C 0.435 175.325 174.900 -0.017 0.000 1.067 223 G CA 0.718 45.815 45.100 -0.006 0.000 0.902 223 G HN 0.807 nan 8.290 nan 0.000 0.500 224 S N -1.166 114.497 115.700 -0.062 0.000 2.664 224 S HA 0.604 5.073 4.470 -0.000 0.000 0.245 224 S C 1.192 175.745 174.600 -0.078 0.000 1.019 224 S CA 0.479 58.646 58.200 -0.055 0.000 0.996 224 S CB 0.938 64.088 63.200 -0.083 0.000 0.878 224 S HN 1.490 nan 8.310 nan 0.000 0.493 225 G N 0.488 109.241 108.800 -0.079 0.000 2.634 225 G HA2 0.499 4.459 3.960 -0.000 0.000 0.255 225 G HA3 0.499 4.459 3.960 -0.000 0.000 0.255 225 G C 0.950 175.817 174.900 -0.055 0.000 1.205 225 G CA 0.048 45.101 45.100 -0.079 0.000 0.884 225 G HN 1.116 nan 8.290 nan 0.000 0.549 226 G N 1.057 109.824 108.800 -0.055 0.000 2.629 226 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.313 226 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.313 226 G C 1.679 176.572 174.900 -0.011 0.000 1.217 226 G CA 1.675 46.751 45.100 -0.041 0.000 0.994 226 G HN 1.340 nan 8.290 nan 0.000 0.549 227 R N 1.154 121.660 120.500 0.011 0.000 2.249 227 R HA 0.089 4.429 4.340 -0.000 0.000 0.230 227 R C 2.249 178.583 176.300 0.057 0.000 1.121 227 R CA 1.964 58.098 56.100 0.057 0.000 0.997 227 R CB -0.386 29.963 30.300 0.081 0.000 0.867 227 R HN 0.559 nan 8.270 nan 0.000 0.465 228 L N 1.204 122.449 121.223 0.037 0.000 2.592 228 L HA 0.199 4.539 4.340 -0.000 0.000 0.227 228 L C 0.547 177.427 176.870 0.017 0.000 1.127 228 L CA -0.125 54.755 54.840 0.066 0.000 0.884 228 L CB -0.088 42.011 42.059 0.066 0.000 1.065 228 L HN 0.161 nan 8.230 nan 0.000 0.457 229 L N 0.879 122.083 121.223 -0.032 0.000 3.839 229 L HA -0.282 4.057 4.340 -0.000 0.000 0.416 229 L C 1.222 177.967 176.870 -0.208 0.000 1.195 229 L CA 0.382 55.162 54.840 -0.100 0.000 0.946 229 L CB -2.224 39.786 42.059 -0.081 0.000 1.891 229 L HN 0.569 nan 8.230 nan 0.000 0.963 230 G N -1.003 107.680 108.800 -0.194 0.000 2.244 230 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.274 230 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.274 230 G C 0.773 175.434 174.900 -0.399 0.000 1.002 230 G CA 0.861 45.804 45.100 -0.262 0.000 0.740 230 G HN 0.517 nan 8.290 nan 0.000 0.516 231 L N -2.736 118.233 121.223 -0.424 0.000 2.526 231 L HA 0.469 4.809 4.340 -0.000 0.000 0.210 231 L C 0.799 177.169 176.870 -0.835 0.000 1.048 231 L CA 0.219 54.603 54.840 -0.759 0.000 0.852 231 L CB 0.187 41.676 42.059 -0.949 0.000 1.128 231 L HN 0.142 nan 8.230 nan 0.000 0.482 232 F N -0.405 119.472 119.950 -0.123 0.000 2.579 232 F HA 0.414 4.941 4.527 -0.000 0.000 0.324 232 F C -1.657 174.110 175.800 -0.054 0.000 1.058 232 F CA -2.027 55.928 58.000 -0.075 0.000 0.944 232 F CB 0.660 39.625 39.000 -0.058 0.000 1.245 232 F HN -0.325 nan 8.300 nan 0.000 0.477 233 P HA -0.027 nan 4.420 nan 0.000 0.214 233 P C -0.290 177.061 177.300 0.084 0.000 1.167 233 P CA 1.142 64.297 63.100 0.092 0.000 0.882 233 P CB 0.071 31.816 31.700 0.076 0.000 0.777 234 D N -0.554 119.893 120.400 0.077 0.000 2.539 234 D HA 0.436 5.076 4.640 -0.000 0.000 0.280 234 D C 0.360 176.672 176.300 0.021 0.000 1.208 234 D CA -0.843 53.180 54.000 0.039 0.000 1.088 234 D CB -0.180 40.630 40.800 0.016 0.000 1.149 234 D HN 0.058 nan 8.370 nan 0.000 0.596 235 A N -0.914 121.895 122.820 -0.019 0.000 2.564 235 A HA 0.266 4.586 4.320 -0.000 0.000 0.279 235 A C -0.033 177.492 177.584 -0.099 0.000 1.232 235 A CA -0.531 51.473 52.037 -0.055 0.000 0.950 235 A CB -1.209 17.776 19.000 -0.025 0.000 1.138 235 A HN 0.472 nan 8.150 nan 0.000 0.526 236 N N 0.000 118.639 118.700 -0.101 0.000 1.763 236 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 236 N CA 0.000 52.988 53.050 -0.104 0.000 0.885 236 N CB 0.000 38.448 38.487 -0.065 0.000 1.341 236 N HN 0.000 nan 8.380 nan 0.000 0.667