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 2ic5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPHTPI LLVGTKLDLR DDKDTIERLR DKKLAPITYP QGLAMAREIG DATA SEQUENCE SVKYLECSAL TQRGLKTVFD EAIRAVLG 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 Q N 1.356 121.171 119.800 0.025 0.000 2.337 2 Q HA 0.656 4.996 4.340 -0.001 0.000 0.270 2 Q C -1.008 175.013 176.000 0.035 0.000 1.002 2 Q CA 0.412 56.232 55.803 0.028 0.000 0.888 2 Q CB 1.126 29.880 28.738 0.027 0.000 1.222 2 Q HN 0.756 nan 8.270 nan 0.000 0.400 3 A N 4.819 127.663 122.820 0.039 0.000 2.374 3 A HA 0.745 5.065 4.320 -0.001 0.000 0.317 3 A C -1.106 176.507 177.584 0.050 0.000 1.094 3 A CA -0.717 51.350 52.037 0.051 0.000 0.765 3 A CB 1.070 20.105 19.000 0.058 0.000 1.268 3 A HN 0.784 nan 8.150 nan 0.000 0.438 4 I N 1.237 121.845 120.570 0.062 0.000 2.533 4 I HA 0.354 4.524 4.170 -0.001 0.000 0.290 4 I C -0.245 175.912 176.117 0.067 0.000 1.056 4 I CA -0.530 60.800 61.300 0.050 0.000 1.057 4 I CB 2.310 40.343 38.000 0.055 0.000 1.240 4 I HN 0.723 nan 8.210 nan 0.000 0.423 5 K N 5.867 126.275 120.400 0.012 0.000 2.263 5 K HA 0.477 4.796 4.320 -0.001 0.000 0.272 5 K C -1.275 175.260 176.600 -0.107 0.000 1.033 5 K CA -0.341 55.934 56.287 -0.021 0.000 0.884 5 K CB 1.376 33.772 32.500 -0.175 0.000 1.107 5 K HN 0.707 nan 8.250 nan 0.000 0.460 6 C N 5.162 124.463 119.300 0.003 0.000 2.345 6 C HA 0.631 5.091 4.460 -0.001 0.000 0.323 6 C C -0.849 174.124 174.990 -0.029 0.000 1.276 6 C CA -0.446 58.543 59.018 -0.048 0.000 1.543 6 C CB 0.407 28.202 27.740 0.092 0.000 2.211 6 C HN 0.624 nan 8.230 nan 0.000 0.493 7 V N 6.733 126.493 119.914 -0.256 0.000 2.459 7 V HA 0.518 4.637 4.120 -0.001 0.000 0.295 7 V C -0.204 175.893 176.094 0.006 0.000 1.029 7 V CA -0.462 61.763 62.300 -0.126 0.000 0.874 7 V CB 1.703 33.315 31.823 -0.351 0.000 0.985 7 V HN 0.721 nan 8.190 nan 0.000 0.438 8 V N 5.804 125.792 119.914 0.123 0.000 2.370 8 V HA 0.632 4.752 4.120 -0.001 0.000 0.283 8 V C -0.041 176.077 176.094 0.041 0.000 1.023 8 V CA -0.375 61.976 62.300 0.084 0.000 0.857 8 V CB 1.657 33.539 31.823 0.099 0.000 0.985 8 V HN 0.775 nan 8.190 nan 0.000 0.443 9 V N 2.085 121.965 119.914 -0.058 0.000 3.126 9 V HA 1.168 5.287 4.120 -0.001 0.000 0.314 9 V C 0.026 175.729 176.094 -0.651 0.000 1.138 9 V CA -0.128 61.974 62.300 -0.331 0.000 1.034 9 V CB 1.683 33.350 31.823 -0.260 0.000 1.075 9 V HN 1.419 nan 8.190 nan 0.000 0.442 10 G N 0.525 108.537 108.800 -1.314 0.000 2.350 10 G HA2 0.326 4.286 3.960 -0.001 0.000 0.304 10 G HA3 0.326 4.286 3.960 -0.001 0.000 0.304 10 G C -1.688 172.860 174.900 -0.587 0.000 1.421 10 G CA -0.629 43.745 45.100 -1.210 0.000 0.934 10 G HN 0.929 nan 8.290 nan 0.000 0.632 11 D N -0.144 120.274 120.400 0.030 0.000 2.390 11 D HA 0.437 5.076 4.640 -0.001 0.000 0.236 11 D C 1.385 177.780 176.300 0.158 0.000 1.189 11 D CA 1.286 55.475 54.000 0.315 0.000 0.887 11 D CB 0.472 41.477 40.800 0.341 0.000 1.198 11 D HN 0.790 nan 8.370 nan 0.000 0.444 12 G N -0.340 108.577 108.800 0.194 0.000 2.414 12 G HA2 0.331 4.290 3.960 -0.001 0.000 0.236 12 G HA3 0.331 4.290 3.960 -0.001 0.000 0.236 12 G C 0.734 175.707 174.900 0.121 0.000 1.293 12 G CA 0.218 45.406 45.100 0.147 0.000 0.869 12 G HN 0.949 nan 8.290 nan 0.000 0.556 13 A N 0.158 123.036 122.820 0.096 0.000 3.021 13 A HA -0.212 4.108 4.320 -0.001 0.000 0.257 13 A C 1.848 179.475 177.584 0.071 0.000 1.277 13 A CA 2.053 54.138 52.037 0.079 0.000 1.012 13 A CB -2.215 16.836 19.000 0.084 0.000 1.147 13 A HN 2.238 nan 8.150 nan 0.000 0.861 14 V N -3.606 116.346 119.914 0.063 0.000 3.041 14 V HA 0.501 4.621 4.120 -0.001 0.000 0.260 14 V C 1.853 177.957 176.094 0.018 0.000 1.105 14 V CA 1.496 63.824 62.300 0.047 0.000 1.125 14 V CB -0.223 31.628 31.823 0.047 0.000 0.730 14 V HN 2.512 nan 8.190 nan 0.000 0.479 15 G N 0.225 109.036 108.800 0.019 0.000 2.141 15 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.164 15 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.164 15 G C 0.508 175.403 174.900 -0.008 0.000 1.009 15 G CA 0.261 45.370 45.100 0.016 0.000 0.677 15 G HN 0.474 nan 8.290 nan 0.000 0.508 16 K N -0.301 120.092 120.400 -0.012 0.000 2.026 16 K HA -0.072 4.247 4.320 -0.001 0.000 0.208 16 K C 2.528 179.110 176.600 -0.030 0.000 1.048 16 K CA 1.932 58.213 56.287 -0.010 0.000 0.929 16 K CB -0.279 32.222 32.500 0.003 0.000 0.713 16 K HN 0.318 nan 8.250 nan 0.000 0.439 17 T N 0.880 115.402 114.554 -0.053 0.000 2.777 17 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 17 T C 2.174 176.723 174.700 -0.250 0.000 1.040 17 T CA 1.067 63.083 62.100 -0.141 0.000 1.141 17 T CB -0.379 68.418 68.868 -0.118 0.000 0.868 17 T HN 0.288 nan 8.240 nan 0.000 0.444 18 C N 1.011 120.181 119.300 -0.217 0.000 2.425 18 C HA 0.050 4.509 4.460 -0.001 0.000 0.277 18 C C 2.632 177.540 174.990 -0.137 0.000 1.280 18 C CA 0.147 58.988 59.018 -0.296 0.000 1.744 18 C CB -1.368 26.188 27.740 -0.306 0.000 1.989 18 C HN 0.516 nan 8.230 nan 0.000 0.491 19 L N 0.576 121.777 121.223 -0.036 0.000 1.989 19 L HA -0.141 4.198 4.340 -0.001 0.000 0.211 19 L C 2.357 179.258 176.870 0.051 0.000 1.071 19 L CA 1.978 56.853 54.840 0.059 0.000 0.749 19 L CB -0.492 41.612 42.059 0.076 0.000 0.890 19 L HN 0.298 nan 8.230 nan 0.000 0.431 20 L N -0.985 120.191 121.223 -0.078 0.000 2.056 20 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 20 L C 2.512 179.170 176.870 -0.352 0.000 1.078 20 L CA 1.393 56.108 54.840 -0.209 0.000 0.749 20 L CB -0.490 41.351 42.059 -0.362 0.000 0.901 20 L HN 0.295 nan 8.230 nan 0.000 0.433 21 I N -1.056 119.241 120.570 -0.453 0.000 2.315 21 I HA -0.258 3.911 4.170 -0.001 0.000 0.248 21 I C 2.816 178.819 176.117 -0.190 0.000 1.117 21 I CA 1.072 62.143 61.300 -0.381 0.000 1.404 21 I CB -0.204 37.564 38.000 -0.387 0.000 1.071 21 I HN 0.177 nan 8.210 nan 0.000 0.419 22 S N -0.031 115.606 115.700 -0.106 0.000 2.368 22 S HA -0.236 4.233 4.470 -0.001 0.000 0.224 22 S C 2.132 176.748 174.600 0.027 0.000 1.029 22 S CA 1.253 59.461 58.200 0.014 0.000 0.988 22 S CB -0.332 62.952 63.200 0.140 0.000 0.838 22 S HN 0.470 nan 8.310 nan 0.000 0.462 23 Y N 2.488 122.718 120.300 -0.117 0.000 2.114 23 Y HA -0.124 4.426 4.550 -0.000 0.000 0.284 23 Y C 2.809 178.582 175.900 -0.211 0.000 1.143 23 Y CA 2.358 60.347 58.100 -0.186 0.000 1.135 23 Y CB -1.093 37.117 38.460 -0.416 0.000 0.980 23 Y HN 0.462 nan 8.280 nan 0.000 0.499 24 T N -3.846 110.498 114.554 -0.351 0.000 3.023 24 T HA -0.073 4.276 4.350 -0.001 0.000 0.266 24 T C 1.566 176.119 174.700 -0.245 0.000 1.093 24 T CA 1.366 63.243 62.100 -0.372 0.000 1.129 24 T CB -0.828 67.938 68.868 -0.170 0.000 0.899 24 T HN 0.492 nan 8.240 nan 0.000 0.491 25 T N -2.034 112.414 114.554 -0.176 0.000 3.001 25 T HA 0.212 4.561 4.350 -0.001 0.000 0.251 25 T C 0.984 175.628 174.700 -0.094 0.000 1.040 25 T CA 0.310 62.343 62.100 -0.113 0.000 0.985 25 T CB -0.422 68.402 68.868 -0.074 0.000 1.011 25 T HN 0.312 nan 8.240 nan 0.000 0.509 26 N N 1.050 119.689 118.700 -0.101 0.000 2.782 26 N HA -0.142 4.597 4.740 -0.001 0.000 0.251 26 N C -0.382 175.124 175.510 -0.007 0.000 1.101 26 N CA 0.836 53.855 53.050 -0.051 0.000 0.764 26 N CB -1.503 36.951 38.487 -0.056 0.000 1.122 26 N HN 1.038 nan 8.380 nan 0.000 0.561 27 A N -0.130 122.689 122.820 -0.000 0.000 2.422 27 A HA 0.622 4.942 4.320 -0.001 0.000 0.302 27 A C -0.787 176.836 177.584 0.065 0.000 1.041 27 A CA -0.658 51.402 52.037 0.039 0.000 0.708 27 A CB 0.724 19.733 19.000 0.016 0.000 1.257 27 A HN 0.249 nan 8.150 nan 0.000 0.414 28 F N 3.810 123.740 119.950 -0.032 0.000 2.427 28 F HA 0.482 5.008 4.527 -0.003 0.000 0.352 28 F C -1.270 174.507 175.800 -0.038 0.000 1.100 28 F CA -1.230 56.748 58.000 -0.038 0.000 1.191 28 F CB 1.204 40.188 39.000 -0.027 0.000 1.128 28 F HN 0.523 nan 8.300 nan 0.000 0.533 29 P HA -0.130 nan 4.420 nan 0.000 0.214 29 P C 1.395 178.619 177.300 -0.127 0.000 1.172 29 P CA 2.686 65.572 63.100 -0.358 0.000 0.925 29 P CB -0.325 31.055 31.700 -0.533 0.000 0.793 30 G N -1.590 107.170 108.800 -0.067 0.000 4.843 30 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.229 30 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.229 30 G C 1.402 176.347 174.900 0.075 0.000 1.384 30 G CA 1.242 46.431 45.100 0.149 0.000 1.133 30 G HN 0.350 nan 8.290 nan 0.000 0.741 31 E N -0.762 119.475 120.200 0.063 0.000 2.008 31 E HA 0.229 4.578 4.350 -0.001 0.000 0.191 31 E C 0.943 177.612 176.600 0.116 0.000 0.986 31 E CA 1.446 57.896 56.400 0.083 0.000 0.807 31 E CB -0.233 29.520 29.700 0.088 0.000 0.766 31 E HN 1.057 nan 8.360 nan 0.000 0.450 32 Y N -0.425 119.852 120.300 -0.039 0.000 2.391 32 Y HA 0.561 5.111 4.550 -0.000 0.000 0.341 32 Y C -1.087 174.764 175.900 -0.081 0.000 0.965 32 Y CA -1.773 56.298 58.100 -0.048 0.000 1.067 32 Y CB 1.050 39.485 38.460 -0.041 0.000 1.199 32 Y HN 0.010 nan 8.280 nan 0.000 0.450 33 I N 8.542 128.781 120.570 -0.552 0.000 2.382 33 I HA 0.369 4.539 4.170 -0.001 0.000 0.286 33 I C -2.317 173.314 176.117 -0.810 0.000 1.002 33 I CA -2.242 58.659 61.300 -0.665 0.000 1.135 33 I CB 1.563 39.357 38.000 -0.342 0.000 1.288 33 I HN 0.526 nan 8.210 nan 0.000 0.448 34 P HA -0.030 nan 4.420 nan 0.000 0.261 34 P C 0.908 178.029 177.300 -0.297 0.000 1.173 34 P CA 0.228 63.042 63.100 -0.477 0.000 0.760 34 P CB 0.494 32.055 31.700 -0.231 0.000 0.783 35 T N -0.428 113.999 114.554 -0.212 0.000 3.051 35 T HA 0.046 4.395 4.350 -0.001 0.000 0.255 35 T C 0.927 175.224 174.700 -0.671 0.000 1.085 35 T CA 0.065 61.982 62.100 -0.305 0.000 1.109 35 T CB -0.252 68.538 68.868 -0.130 0.000 0.921 35 T HN 0.208 nan 8.240 nan 0.000 0.488 36 V N 1.492 121.103 119.914 -0.505 0.000 3.237 36 V HA 0.360 4.480 4.120 -0.001 0.000 0.305 36 V C -0.671 174.943 176.094 -0.801 0.000 1.096 36 V CA -0.541 61.395 62.300 -0.606 0.000 1.130 36 V CB 0.284 31.970 31.823 -0.228 0.000 1.048 36 V HN 0.497 nan 8.190 nan 0.000 0.484 37 F N 3.851 123.774 119.950 -0.044 0.000 2.307 37 F HA 0.431 4.958 4.527 -0.000 0.000 0.369 37 F C 0.287 176.032 175.800 -0.092 0.000 1.076 37 F CA -0.645 57.330 58.000 -0.041 0.000 1.149 37 F CB 0.585 39.547 39.000 -0.063 0.000 1.410 37 F HN 0.443 nan 8.300 nan 0.000 0.481 38 D N 1.214 121.573 120.400 -0.068 0.000 2.432 38 D HA 0.264 4.904 4.640 -0.001 0.000 0.258 38 D C -0.548 175.476 176.300 -0.460 0.000 1.146 38 D CA -0.325 53.456 54.000 -0.366 0.000 1.015 38 D CB 1.076 41.472 40.800 -0.672 0.000 1.107 38 D HN 0.260 nan 8.370 nan 0.000 0.529 39 N N 0.785 119.096 118.700 -0.647 0.000 2.446 39 N HA 0.217 4.957 4.740 -0.001 0.000 0.265 39 N C -0.861 174.299 175.510 -0.583 0.000 0.975 39 N CA -0.299 52.362 53.050 -0.649 0.000 0.928 39 N CB 0.636 38.560 38.487 -0.938 0.000 1.160 39 N HN 0.264 nan 8.380 nan 0.000 0.495 40 Y N 0.007 120.215 120.300 -0.153 0.000 2.408 40 Y HA 0.527 5.076 4.550 -0.001 0.000 0.324 40 Y C 1.025 176.878 175.900 -0.078 0.000 1.302 40 Y CA -0.527 57.512 58.100 -0.101 0.000 1.384 40 Y CB 1.205 39.622 38.460 -0.071 0.000 1.367 40 Y HN 0.290 nan 8.280 nan 0.000 0.525 41 S N 0.314 116.068 115.700 0.089 0.000 2.575 41 S HA 0.843 5.312 4.470 -0.001 0.000 0.278 41 S C -1.408 173.188 174.600 -0.006 0.000 1.139 41 S CA -0.457 57.761 58.200 0.029 0.000 0.954 41 S CB 0.571 63.765 63.200 -0.011 0.000 1.054 41 S HN 0.856 nan 8.310 nan 0.000 0.483 42 A N 4.076 126.896 122.820 0.000 0.000 2.413 42 A HA 0.829 5.148 4.320 -0.001 0.000 0.307 42 A C -0.981 176.599 177.584 -0.007 0.000 1.087 42 A CA -0.871 51.132 52.037 -0.058 0.000 0.750 42 A CB 1.227 20.220 19.000 -0.012 0.000 1.296 42 A HN 0.812 nan 8.150 nan 0.000 0.423 43 N N 0.543 119.223 118.700 -0.033 0.000 2.346 43 N HA 0.545 5.285 4.740 -0.001 0.000 0.289 43 N C -1.590 173.923 175.510 0.005 0.000 1.027 43 N CA -0.279 52.771 53.050 -0.001 0.000 0.864 43 N CB 2.324 40.804 38.487 -0.012 0.000 1.370 43 N HN 0.332 nan 8.380 nan 0.000 0.481 44 V N 2.082 122.018 119.914 0.037 0.000 2.656 44 V HA 0.367 4.486 4.120 -0.001 0.000 0.307 44 V C -0.087 176.031 176.094 0.040 0.000 1.051 44 V CA -0.784 61.546 62.300 0.050 0.000 0.893 44 V CB 2.145 34.027 31.823 0.098 0.000 0.999 44 V HN 0.618 nan 8.190 nan 0.000 0.426 45 M N 5.509 125.128 119.600 0.032 0.000 2.143 45 M HA 0.475 4.954 4.480 -0.001 0.000 0.348 45 M C -0.998 175.322 176.300 0.034 0.000 1.375 45 M CA 0.321 55.637 55.300 0.027 0.000 1.124 45 M CB 0.640 33.251 32.600 0.019 0.000 1.669 45 M HN 0.416 nan 8.290 nan 0.000 0.469 46 V N 4.435 124.369 119.914 0.032 0.000 2.407 46 V HA 0.425 4.545 4.120 -0.001 0.000 0.291 46 V C 0.282 176.392 176.094 0.026 0.000 1.018 46 V CA 0.101 62.420 62.300 0.033 0.000 0.842 46 V CB 0.805 32.651 31.823 0.038 0.000 0.996 46 V HN 0.947 nan 8.190 nan 0.000 0.426 47 D N 2.736 123.150 120.400 0.023 0.000 2.686 47 D HA 0.032 4.671 4.640 -0.001 0.000 0.235 47 D C 1.599 177.908 176.300 0.016 0.000 1.160 47 D CA 1.406 55.417 54.000 0.019 0.000 0.645 47 D CB -1.447 39.364 40.800 0.018 0.000 1.039 47 D HN 2.496 nan 8.370 nan 0.000 0.423 48 G N -2.919 105.891 108.800 0.016 0.000 2.166 48 G HA2 0.329 4.288 3.960 -0.001 0.000 0.260 48 G HA3 0.329 4.288 3.960 -0.001 0.000 0.260 48 G C 0.505 175.413 174.900 0.013 0.000 0.986 48 G CA 1.971 47.079 45.100 0.013 0.000 0.683 48 G HN 2.245 nan 8.290 nan 0.000 0.527 49 K N 0.518 120.928 120.400 0.016 0.000 2.378 49 K HA 0.868 5.187 4.320 -0.001 0.000 0.252 49 K C -2.799 173.812 176.600 0.019 0.000 0.931 49 K CA -1.433 54.863 56.287 0.016 0.000 0.794 49 K CB 2.043 34.553 32.500 0.016 0.000 1.181 49 K HN 0.153 nan 8.250 nan 0.000 0.425 50 P HA 0.368 nan 4.420 nan 0.000 0.276 50 P C -0.731 176.583 177.300 0.024 0.000 1.235 50 P CA -0.289 62.822 63.100 0.018 0.000 0.772 50 P CB 1.078 32.785 31.700 0.012 0.000 0.871 51 V N 4.175 124.107 119.914 0.031 0.000 2.588 51 V HA 0.314 4.434 4.120 -0.001 0.000 0.304 51 V C 0.396 176.517 176.094 0.044 0.000 1.042 51 V CA -0.787 61.536 62.300 0.038 0.000 0.877 51 V CB 1.868 33.718 31.823 0.045 0.000 0.996 51 V HN 0.591 nan 8.190 nan 0.000 0.425 52 N N 3.876 122.603 118.700 0.045 0.000 2.434 52 N HA 0.287 5.026 4.740 -0.001 0.000 0.272 52 N C -1.310 174.244 175.510 0.074 0.000 1.040 52 N CA -0.576 52.504 53.050 0.051 0.000 0.956 52 N CB 1.487 39.999 38.487 0.043 0.000 1.108 52 N HN 0.477 nan 8.380 nan 0.000 0.481 53 L N 3.971 125.247 121.223 0.089 0.000 2.262 53 L HA 0.484 4.823 4.340 -0.001 0.000 0.288 53 L C 0.216 177.166 176.870 0.134 0.000 1.035 53 L CA -0.491 54.422 54.840 0.122 0.000 0.820 53 L CB 0.680 42.831 42.059 0.153 0.000 1.204 53 L HN 0.578 nan 8.230 nan 0.000 0.424 54 G N 6.369 115.273 108.800 0.173 0.000 2.320 54 G HA2 0.516 4.475 3.960 -0.001 0.000 0.300 54 G HA3 0.516 4.475 3.960 -0.001 0.000 0.300 54 G C -0.852 174.256 174.900 0.347 0.000 1.126 54 G CA -0.456 44.780 45.100 0.227 0.000 0.896 54 G HN 0.568 nan 8.290 nan 0.000 0.436 55 L N 2.691 124.077 121.223 0.271 0.000 2.295 55 L HA 0.354 4.693 4.340 -0.001 0.000 0.281 55 L C -0.927 176.145 176.870 0.338 0.000 1.018 55 L CA -0.812 54.227 54.840 0.332 0.000 0.841 55 L CB 1.330 43.539 42.059 0.251 0.000 1.218 55 L HN 0.478 nan 8.230 nan 0.000 0.424 56 W N 2.496 123.863 121.300 0.111 0.000 2.308 56 W HA 0.276 4.935 4.660 -0.002 0.000 0.311 56 W C 0.404 177.010 176.519 0.146 0.000 1.088 56 W CA -0.457 56.953 57.345 0.108 0.000 1.309 56 W CB 0.651 30.149 29.460 0.065 0.000 1.229 56 W HN 0.320 nan 8.180 nan 0.000 0.427 57 D N 1.904 122.511 120.400 0.344 0.000 2.304 57 D HA 0.382 5.021 4.640 -0.001 0.000 0.247 57 D C 0.118 176.590 176.300 0.287 0.000 1.089 57 D CA 0.237 54.428 54.000 0.318 0.000 0.910 57 D CB 1.193 42.228 40.800 0.392 0.000 1.199 57 D HN 0.322 nan 8.370 nan 0.000 0.426 58 T N -0.878 113.778 114.554 0.170 0.000 2.901 58 T HA 0.764 5.113 4.350 -0.001 0.000 0.293 58 T C -0.554 173.900 174.700 -0.410 0.000 1.084 58 T CA -1.060 60.994 62.100 -0.075 0.000 1.008 58 T CB 1.372 70.249 68.868 0.015 0.000 1.170 58 T HN 0.357 nan 8.240 nan 0.000 0.509 59 A N 0.347 122.507 122.820 -1.100 0.000 2.320 59 A HA 0.650 4.970 4.320 -0.001 0.000 0.287 59 A C 1.344 178.748 177.584 -0.300 0.000 1.181 59 A CA -0.280 51.068 52.037 -1.149 0.000 0.831 59 A CB -0.062 17.625 19.000 -2.189 0.000 1.102 59 A HN 1.256 nan 8.150 nan 0.000 0.513 60 G N 1.534 110.313 108.800 -0.035 0.000 2.920 60 G HA2 0.218 4.177 3.960 -0.001 0.000 0.208 60 G HA3 0.218 4.177 3.960 -0.001 0.000 0.208 60 G C 0.528 175.650 174.900 0.370 0.000 1.159 60 G CA 0.144 45.395 45.100 0.252 0.000 0.784 60 G HN 0.707 nan 8.290 nan 0.000 0.535 61 Q N 0.089 120.050 119.800 0.268 0.000 2.354 61 Q HA 0.289 4.629 4.340 -0.001 0.000 0.244 61 Q C 1.486 177.638 176.000 0.254 0.000 0.969 61 Q CA 0.005 55.974 55.803 0.278 0.000 0.885 61 Q CB 1.124 30.053 28.738 0.317 0.000 1.241 61 Q HN 0.581 nan 8.270 nan 0.000 0.461 62 E N 0.461 120.750 120.200 0.149 0.000 2.267 62 E HA -0.279 4.071 4.350 -0.001 0.000 0.197 62 E C -0.093 176.536 176.600 0.049 0.000 0.998 62 E CA 1.774 58.218 56.400 0.072 0.000 0.830 62 E CB -0.033 29.683 29.700 0.026 0.000 0.751 62 E HN 0.630 nan 8.360 nan 0.000 0.491 63 D N -0.087 120.337 120.400 0.041 0.000 2.264 63 D HA -0.135 4.504 4.640 -0.001 0.000 0.208 63 D C 0.499 176.624 176.300 -0.292 0.000 0.966 63 D CA 0.887 54.802 54.000 -0.142 0.000 0.864 63 D CB -0.097 40.561 40.800 -0.236 0.000 0.933 63 D HN 0.388 nan 8.370 nan 0.000 0.499 64 Y N 0.385 120.686 120.300 0.002 0.000 2.524 64 Y HA 0.132 4.680 4.550 -0.004 0.000 0.266 64 Y C 1.101 176.985 175.900 -0.026 0.000 1.180 64 Y CA -0.308 57.776 58.100 -0.026 0.000 1.244 64 Y CB 0.325 38.737 38.460 -0.080 0.000 1.125 64 Y HN -0.158 nan 8.280 nan 0.000 0.524 65 D N 0.348 120.794 120.400 0.076 0.000 2.221 65 D HA -0.135 4.505 4.640 -0.001 0.000 0.204 65 D C 1.872 178.178 176.300 0.010 0.000 0.982 65 D CA 1.286 55.307 54.000 0.035 0.000 0.857 65 D CB 0.087 40.883 40.800 -0.007 0.000 0.934 65 D HN 0.378 nan 8.370 nan 0.000 0.475 66 R N -0.570 119.929 120.500 -0.003 0.000 2.156 66 R HA 0.209 4.549 4.340 -0.001 0.000 0.207 66 R C 2.365 178.652 176.300 -0.022 0.000 1.040 66 R CA 0.092 56.187 56.100 -0.009 0.000 1.013 66 R CB 0.075 30.369 30.300 -0.010 0.000 0.931 66 R HN 0.158 nan 8.270 nan 0.000 0.465 67 L N 0.307 121.532 121.223 0.003 0.000 2.072 67 L HA -0.045 4.295 4.340 -0.001 0.000 0.205 67 L C 2.734 179.593 176.870 -0.018 0.000 1.079 67 L CA 1.060 55.918 54.840 0.029 0.000 0.752 67 L CB -0.349 41.782 42.059 0.119 0.000 0.906 67 L HN 0.124 nan 8.230 nan 0.000 0.436 68 R N 0.829 121.314 120.500 -0.025 0.000 2.083 68 R HA -0.166 4.173 4.340 -0.001 0.000 0.237 68 R C -0.645 175.351 176.300 -0.507 0.000 1.137 68 R CA 1.800 57.815 56.100 -0.141 0.000 0.951 68 R CB -1.220 29.061 30.300 -0.030 0.000 0.851 68 R HN 0.209 nan 8.270 nan 0.000 0.434 69 P HA -0.077 nan 4.420 nan 0.000 0.231 69 P C 0.635 177.508 177.300 -0.712 0.000 1.158 69 P CA 0.969 63.243 63.100 -1.377 0.000 0.763 69 P CB -0.040 30.950 31.700 -1.183 0.000 0.805 70 L N -1.641 119.378 121.223 -0.340 0.000 2.465 70 L HA -0.042 4.298 4.340 -0.001 0.000 0.224 70 L C 1.711 178.541 176.870 -0.066 0.000 1.145 70 L CA 0.975 55.737 54.840 -0.130 0.000 0.834 70 L CB -0.594 41.441 42.059 -0.039 0.000 0.944 70 L HN -0.038 nan 8.230 nan 0.000 0.451 71 S N -1.585 114.058 115.700 -0.094 0.000 2.548 71 S HA 0.032 4.501 4.470 -0.001 0.000 0.215 71 S C 1.442 176.020 174.600 -0.037 0.000 0.976 71 S CA -0.061 58.145 58.200 0.010 0.000 0.908 71 S CB -0.026 63.304 63.200 0.216 0.000 0.781 71 S HN 0.334 nan 8.310 nan 0.000 0.519 72 Y N 1.336 121.579 120.300 -0.096 0.000 2.395 72 Y HA 0.201 4.749 4.550 -0.004 0.000 0.293 72 Y C -1.841 174.008 175.900 -0.085 0.000 1.123 72 Y CA -1.893 56.189 58.100 -0.031 0.000 1.227 72 Y CB -2.218 36.313 38.460 0.118 0.000 1.012 72 Y HN 0.131 nan 8.280 nan 0.000 0.552 73 P HA 0.091 nan 4.420 nan 0.000 0.261 73 P C 0.622 177.868 177.300 -0.090 0.000 1.173 73 P CA 2.524 65.626 63.100 0.004 0.000 0.760 73 P CB 0.062 31.759 31.700 -0.005 0.000 0.783 74 Q N 0.251 120.023 119.800 -0.048 0.000 2.489 74 Q HA -0.213 4.127 4.340 -0.001 0.000 0.259 74 Q C 0.412 176.323 176.000 -0.148 0.000 0.934 74 Q CA 1.767 57.527 55.803 -0.072 0.000 1.131 74 Q CB -3.132 25.569 28.738 -0.062 0.000 1.472 74 Q HN 0.525 nan 8.270 nan 0.000 0.560 75 T N 1.005 115.441 114.554 -0.197 0.000 2.901 75 T HA 0.325 4.674 4.350 -0.001 0.000 0.301 75 T C 0.698 175.271 174.700 -0.211 0.000 1.012 75 T CA 0.009 61.900 62.100 -0.349 0.000 1.135 75 T CB 0.758 69.229 68.868 -0.662 0.000 0.936 75 T HN 0.488 nan 8.240 nan 0.000 0.539 76 D N 1.158 121.439 120.400 -0.199 0.000 2.277 76 D HA 0.148 4.787 4.640 -0.001 0.000 0.209 76 D C 0.417 176.669 176.300 -0.079 0.000 0.970 76 D CA 0.559 54.504 54.000 -0.092 0.000 0.874 76 D CB 0.624 41.392 40.800 -0.054 0.000 0.982 76 D HN 0.282 nan 8.370 nan 0.000 0.504 77 V N 0.378 120.190 119.914 -0.171 0.000 2.969 77 V HA 0.361 4.480 4.120 -0.001 0.000 0.304 77 V C -1.855 174.088 176.094 -0.251 0.000 1.192 77 V CA -0.786 61.456 62.300 -0.098 0.000 0.962 77 V CB 2.061 33.862 31.823 -0.037 0.000 1.045 77 V HN -0.199 nan 8.190 nan 0.000 0.428 78 F N 5.648 125.565 119.950 -0.055 0.000 2.450 78 F HA 0.658 5.186 4.527 0.001 0.000 0.332 78 F C 0.111 175.877 175.800 -0.057 0.000 1.093 78 F CA -0.644 57.313 58.000 -0.072 0.000 1.003 78 F CB 1.813 40.753 39.000 -0.100 0.000 1.151 78 F HN 0.245 nan 8.300 nan 0.000 0.474 79 L N 5.148 126.432 121.223 0.101 0.000 2.280 79 L HA 0.486 4.825 4.340 -0.001 0.000 0.287 79 L C -0.527 176.373 176.870 0.050 0.000 1.023 79 L CA -0.479 54.377 54.840 0.026 0.000 0.819 79 L CB 1.100 43.113 42.059 -0.076 0.000 1.212 79 L HN 0.500 nan 8.230 nan 0.000 0.420 80 I N 2.703 123.312 120.570 0.064 0.000 2.312 80 I HA 0.236 4.406 4.170 -0.001 0.000 0.291 80 I C -0.235 175.919 176.117 0.061 0.000 1.031 80 I CA -0.197 61.131 61.300 0.047 0.000 1.293 80 I CB 1.233 39.311 38.000 0.129 0.000 1.403 80 I HN 0.614 nan 8.210 nan 0.000 0.484 81 C N 6.977 126.262 119.300 -0.025 0.000 2.376 81 C HA 0.718 5.177 4.460 -0.001 0.000 0.335 81 C C -0.169 174.897 174.990 0.127 0.000 1.229 81 C CA -0.592 58.421 59.018 -0.009 0.000 1.867 81 C CB 0.466 28.153 27.740 -0.089 0.000 2.319 81 C HN 0.672 nan 8.230 nan 0.000 0.515 82 F N 0.487 120.473 119.950 0.060 0.000 2.599 82 F HA 0.717 5.246 4.527 0.004 0.000 0.311 82 F C -0.311 175.548 175.800 0.097 0.000 1.076 82 F CA -0.827 57.244 58.000 0.120 0.000 0.937 82 F CB 0.975 40.124 39.000 0.249 0.000 1.282 82 F HN 0.422 nan 8.300 nan 0.000 0.460 83 S N 2.668 118.448 115.700 0.134 0.000 2.523 83 S HA 0.350 4.820 4.470 -0.001 0.000 0.275 83 S C 0.795 175.450 174.600 0.093 0.000 1.281 83 S CA -0.682 57.523 58.200 0.009 0.000 1.050 83 S CB 0.507 63.752 63.200 0.074 0.000 0.937 83 S HN 0.825 nan 8.310 nan 0.000 0.492 84 L N 4.422 125.603 121.223 -0.070 0.000 2.353 84 L HA -0.024 4.315 4.340 -0.001 0.000 0.220 84 L C 1.573 178.481 176.870 0.063 0.000 1.133 84 L CA 0.682 55.542 54.840 0.033 0.000 0.798 84 L CB -0.342 41.695 42.059 -0.037 0.000 0.922 84 L HN 0.786 nan 8.230 nan 0.000 0.445 85 V N -5.733 114.216 119.914 0.058 0.000 3.214 85 V HA 0.248 4.367 4.120 -0.001 0.000 0.330 85 V C 0.522 176.665 176.094 0.083 0.000 1.403 85 V CA -0.250 62.083 62.300 0.056 0.000 1.143 85 V CB 0.468 32.312 31.823 0.034 0.000 1.098 85 V HN 0.171 nan 8.190 nan 0.000 0.463 86 S N 1.222 117.001 115.700 0.131 0.000 2.395 86 S HA 0.544 5.013 4.470 -0.001 0.000 0.207 86 S C -1.641 173.078 174.600 0.199 0.000 1.454 86 S CA -0.927 57.363 58.200 0.150 0.000 1.211 86 S CB 1.519 64.813 63.200 0.157 0.000 1.093 86 S HN 0.257 nan 8.310 nan 0.000 0.472 87 P HA -0.151 nan 4.420 nan 0.000 0.217 87 P C 1.442 178.865 177.300 0.204 0.000 1.151 87 P CA 1.551 64.758 63.100 0.178 0.000 0.849 87 P CB 0.157 31.925 31.700 0.114 0.000 0.787 88 A N -0.086 122.828 122.820 0.158 0.000 1.902 88 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 88 A C 2.408 180.096 177.584 0.174 0.000 1.181 88 A CA 2.289 54.407 52.037 0.136 0.000 0.623 88 A CB -1.596 17.470 19.000 0.111 0.000 0.818 88 A HN 0.355 nan 8.150 nan 0.000 0.443 89 S N -1.430 114.410 115.700 0.233 0.000 2.423 89 S HA -0.130 4.339 4.470 -0.001 0.000 0.231 89 S C 1.788 176.591 174.600 0.339 0.000 1.014 89 S CA 1.308 59.688 58.200 0.301 0.000 0.965 89 S CB -0.598 62.792 63.200 0.316 0.000 0.785 89 S HN 0.482 nan 8.310 nan 0.000 0.495 90 F N 3.047 123.050 119.950 0.089 0.000 2.113 90 F HA 0.097 4.621 4.527 -0.005 0.000 0.297 90 F C 2.411 178.122 175.800 -0.148 0.000 1.103 90 F CA 1.684 59.552 58.000 -0.221 0.000 1.248 90 F CB -0.787 38.035 39.000 -0.295 0.000 0.999 90 F HN 0.276 nan 8.300 nan 0.000 0.475 91 E N 0.601 120.757 120.200 -0.073 0.000 2.153 91 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 91 E C 1.790 178.320 176.600 -0.116 0.000 0.988 91 E CA 1.566 57.869 56.400 -0.162 0.000 0.811 91 E CB -0.645 29.034 29.700 -0.036 0.000 0.746 91 E HN 0.304 nan 8.360 nan 0.000 0.466 92 N N -0.242 118.462 118.700 0.007 0.000 2.453 92 N HA -0.085 4.654 4.740 -0.001 0.000 0.183 92 N C 1.585 177.158 175.510 0.105 0.000 1.041 92 N CA 0.826 53.898 53.050 0.036 0.000 0.900 92 N CB 0.037 38.613 38.487 0.148 0.000 0.961 92 N HN 0.099 nan 8.380 nan 0.000 0.443 93 V N 1.997 121.986 119.914 0.125 0.000 2.255 93 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 93 V C 2.531 178.649 176.094 0.040 0.000 1.051 93 V CA 2.204 64.590 62.300 0.143 0.000 1.018 93 V CB -0.416 31.359 31.823 -0.080 0.000 0.641 93 V HN 0.451 nan 8.190 nan 0.000 0.445 94 R N 1.191 121.624 120.500 -0.111 0.000 2.093 94 R HA 0.096 4.435 4.340 -0.001 0.000 0.224 94 R C 2.122 178.401 176.300 -0.035 0.000 1.101 94 R CA 1.516 57.575 56.100 -0.068 0.000 0.979 94 R CB -0.673 29.525 30.300 -0.170 0.000 0.877 94 R HN 0.342 nan 8.270 nan 0.000 0.441 95 A N 0.352 123.117 122.820 -0.091 0.000 2.016 95 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 95 A C 1.961 179.442 177.584 -0.172 0.000 1.162 95 A CA 1.327 53.296 52.037 -0.113 0.000 0.662 95 A CB -0.121 18.813 19.000 -0.110 0.000 0.812 95 A HN 0.436 nan 8.150 nan 0.000 0.450 96 K N -2.625 117.626 120.400 -0.248 0.000 2.509 96 K HA 0.084 4.403 4.320 -0.001 0.000 0.205 96 K C 1.632 177.971 176.600 -0.435 0.000 1.336 96 K CA 0.082 56.087 56.287 -0.470 0.000 0.912 96 K CB -0.214 31.786 32.500 -0.834 0.000 1.568 96 K HN 0.404 nan 8.250 nan 0.000 0.475 97 W N 0.458 121.776 121.300 0.031 0.000 2.379 97 W HA -0.136 4.527 4.660 0.004 0.000 0.307 97 W C 2.190 178.724 176.519 0.025 0.000 1.200 97 W CA 0.970 58.339 57.345 0.040 0.000 1.297 97 W CB -0.506 28.992 29.460 0.063 0.000 1.140 97 W HN 0.246 nan 8.180 nan 0.000 0.507 98 Y N 1.848 122.209 120.300 0.102 0.000 2.114 98 Y HA -0.130 4.416 4.550 -0.006 0.000 0.284 98 Y C -0.760 175.115 175.900 -0.042 0.000 1.143 98 Y CA 1.231 59.331 58.100 0.000 0.000 1.135 98 Y CB -2.003 36.441 38.460 -0.027 0.000 0.980 98 Y HN -0.208 nan 8.280 nan 0.000 0.499 99 P HA -0.204 nan 4.420 nan 0.000 0.216 99 P C 1.379 178.558 177.300 -0.203 0.000 1.150 99 P CA 2.474 65.359 63.100 -0.359 0.000 0.843 99 P CB -0.127 31.434 31.700 -0.233 0.000 0.787 100 E N -0.384 119.760 120.200 -0.093 0.000 2.047 100 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 100 E C 1.849 178.548 176.600 0.165 0.000 0.987 100 E CA 1.049 57.495 56.400 0.077 0.000 0.799 100 E CB -0.420 29.349 29.700 0.116 0.000 0.752 100 E HN -0.094 nan 8.360 nan 0.000 0.449 101 V N 1.547 121.436 119.914 -0.041 0.000 2.332 101 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 101 V C 2.575 178.502 176.094 -0.277 0.000 1.055 101 V CA 1.810 63.880 62.300 -0.382 0.000 1.038 101 V CB -0.539 30.883 31.823 -0.668 0.000 0.651 101 V HN 0.263 nan 8.190 nan 0.000 0.450 102 R N -0.777 119.575 120.500 -0.247 0.000 2.148 102 R HA -0.121 4.218 4.340 -0.001 0.000 0.223 102 R C 2.199 178.399 176.300 -0.167 0.000 1.088 102 R CA 1.378 57.330 56.100 -0.247 0.000 0.985 102 R CB -0.834 29.225 30.300 -0.402 0.000 0.880 102 R HN 0.692 nan 8.270 nan 0.000 0.451 103 H N -0.152 118.785 119.070 -0.221 0.000 2.387 103 H HA -0.107 4.450 4.556 0.002 0.000 0.299 103 H C 1.403 176.558 175.328 -0.288 0.000 1.090 103 H CA 2.151 58.044 56.048 -0.260 0.000 1.332 103 H CB 0.095 29.677 29.762 -0.301 0.000 1.386 103 H HN 0.314 nan 8.280 nan 0.000 0.516 104 H N -2.251 116.796 119.070 -0.038 0.000 2.451 104 H HA 0.271 4.826 4.556 -0.003 0.000 0.294 104 H C 0.325 175.642 175.328 -0.018 0.000 1.028 104 H CA 1.003 57.047 56.048 -0.006 0.000 1.349 104 H CB 0.606 30.520 29.762 0.254 0.000 1.444 104 H HN 0.199 nan 8.280 nan 0.000 0.538 105 C N 3.025 122.355 119.300 0.050 0.000 2.816 105 C HA 0.220 4.680 4.460 -0.001 0.000 0.255 105 C C -1.539 173.407 174.990 -0.072 0.000 1.141 105 C CA -1.417 57.625 59.018 0.040 0.000 1.554 105 C CB 1.282 29.121 27.740 0.164 0.000 1.778 105 C HN 0.383 nan 8.230 nan 0.000 0.429 106 P HA -0.123 nan 4.420 nan 0.000 0.226 106 P C 0.737 177.751 177.300 -0.477 0.000 1.153 106 P CA 1.550 64.437 63.100 -0.354 0.000 0.777 106 P CB 0.121 31.533 31.700 -0.480 0.000 0.794 107 H N -2.099 116.984 119.070 0.023 0.000 2.893 107 H HA 0.212 4.769 4.556 0.001 0.000 0.270 107 H C 0.219 175.582 175.328 0.059 0.000 1.095 107 H CA 0.145 56.214 56.048 0.036 0.000 1.186 107 H CB 0.164 29.943 29.762 0.027 0.000 1.562 107 H HN 0.026 nan 8.280 nan 0.000 0.536 108 T N 4.467 119.118 114.554 0.162 0.000 2.851 108 T HA 0.159 4.508 4.350 -0.001 0.000 0.298 108 T C -2.265 172.540 174.700 0.175 0.000 0.977 108 T CA -1.118 61.097 62.100 0.190 0.000 1.126 108 T CB 1.341 70.395 68.868 0.311 0.000 0.916 108 T HN 0.060 nan 8.240 nan 0.000 0.529 109 P HA 0.188 nan 4.420 nan 0.000 0.265 109 P C -0.611 176.780 177.300 0.152 0.000 1.193 109 P CA 0.072 63.242 63.100 0.116 0.000 0.765 109 P CB 0.304 32.050 31.700 0.077 0.000 0.823 110 I N 3.474 124.116 120.570 0.120 0.000 2.433 110 I HA 0.276 4.445 4.170 -0.001 0.000 0.292 110 I C -0.392 175.771 176.117 0.077 0.000 1.001 110 I CA -0.918 60.456 61.300 0.124 0.000 1.119 110 I CB 1.384 39.447 38.000 0.106 0.000 1.289 110 I HN 0.048 nan 8.210 nan 0.000 0.438 111 L N 6.583 127.844 121.223 0.062 0.000 2.317 111 L HA 0.440 4.780 4.340 -0.001 0.000 0.281 111 L C -0.516 176.387 176.870 0.056 0.000 1.024 111 L CA -0.426 54.431 54.840 0.028 0.000 0.810 111 L CB 1.472 43.505 42.059 -0.042 0.000 1.240 111 L HN 0.387 nan 8.230 nan 0.000 0.427 112 L N 4.511 125.800 121.223 0.109 0.000 2.275 112 L HA 0.644 4.984 4.340 -0.001 0.000 0.288 112 L C -0.785 176.184 176.870 0.164 0.000 1.046 112 L CA -0.062 54.908 54.840 0.216 0.000 0.805 112 L CB 1.364 43.624 42.059 0.335 0.000 1.193 112 L HN 0.322 nan 8.230 nan 0.000 0.426 113 V N 4.853 124.817 119.914 0.083 0.000 2.407 113 V HA 0.587 4.707 4.120 -0.001 0.000 0.291 113 V C 0.570 176.471 176.094 -0.321 0.000 1.018 113 V CA -0.565 61.645 62.300 -0.151 0.000 0.842 113 V CB 1.343 33.048 31.823 -0.196 0.000 0.996 113 V HN 0.895 nan 8.190 nan 0.000 0.426 114 G N 2.998 111.493 108.800 -0.508 0.000 2.333 114 G HA2 0.531 4.490 3.960 -0.001 0.000 0.290 114 G HA3 0.531 4.490 3.960 -0.001 0.000 0.290 114 G C 0.226 174.817 174.900 -0.515 0.000 1.150 114 G CA 0.043 44.593 45.100 -0.917 0.000 0.895 114 G HN 0.768 nan 8.290 nan 0.000 0.444 115 T N -0.511 113.763 114.554 -0.468 0.000 2.936 115 T HA 0.503 4.852 4.350 -0.001 0.000 0.282 115 T C 0.375 174.981 174.700 -0.157 0.000 1.003 115 T CA -0.758 61.201 62.100 -0.234 0.000 1.005 115 T CB 1.245 70.021 68.868 -0.155 0.000 1.097 115 T HN 0.662 nan 8.240 nan 0.000 0.532 116 K N -0.011 120.339 120.400 -0.083 0.000 3.096 116 K HA -0.151 4.168 4.320 -0.001 0.000 0.266 116 K C 0.682 177.248 176.600 -0.057 0.000 1.043 116 K CA 0.426 56.682 56.287 -0.051 0.000 0.758 116 K CB -1.743 30.742 32.500 -0.025 0.000 1.260 116 K HN 0.518 nan 8.250 nan 0.000 0.481 117 L N 2.078 123.261 121.223 -0.067 0.000 2.129 117 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 117 L C 2.193 179.039 176.870 -0.039 0.000 1.087 117 L CA 2.561 57.370 54.840 -0.051 0.000 0.757 117 L CB -0.326 41.701 42.059 -0.053 0.000 0.896 117 L HN 0.447 nan 8.230 nan 0.000 0.434 118 D N -0.989 119.382 120.400 -0.049 0.000 2.309 118 D HA -0.244 4.395 4.640 -0.001 0.000 0.212 118 D C 1.822 178.098 176.300 -0.039 0.000 0.968 118 D CA 1.198 55.168 54.000 -0.050 0.000 0.882 118 D CB -0.258 40.497 40.800 -0.075 0.000 0.918 118 D HN 0.490 nan 8.370 nan 0.000 0.503 119 L N -0.287 120.917 121.223 -0.032 0.000 2.585 119 L HA 0.195 4.535 4.340 -0.001 0.000 0.226 119 L C 2.656 179.520 176.870 -0.009 0.000 1.113 119 L CA -0.276 54.552 54.840 -0.020 0.000 0.876 119 L CB -0.061 41.990 42.059 -0.013 0.000 1.072 119 L HN -0.101 nan 8.230 nan 0.000 0.468 120 R N 0.799 121.294 120.500 -0.009 0.000 2.096 120 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 120 R C 0.872 177.173 176.300 0.002 0.000 1.127 120 R CA 1.721 57.822 56.100 0.001 0.000 0.968 120 R CB 0.106 30.411 30.300 0.007 0.000 0.861 120 R HN 0.281 nan 8.270 nan 0.000 0.440 121 D N 0.112 120.510 120.400 -0.003 0.000 2.340 121 D HA -0.025 4.615 4.640 -0.001 0.000 0.217 121 D C -0.562 175.735 176.300 -0.005 0.000 1.081 121 D CA 0.139 54.137 54.000 -0.003 0.000 0.842 121 D CB -0.074 40.723 40.800 -0.005 0.000 0.934 121 D HN 0.270 nan 8.370 nan 0.000 0.511 122 D N 1.318 121.715 120.400 -0.006 0.000 2.371 122 D HA -0.027 4.612 4.640 -0.001 0.000 0.256 122 D C 1.427 177.726 176.300 -0.001 0.000 1.193 122 D CA -0.072 53.925 54.000 -0.006 0.000 0.881 122 D CB 1.096 41.892 40.800 -0.008 0.000 1.143 122 D HN -0.180 nan 8.370 nan 0.000 0.473 123 K N 2.947 123.346 120.400 -0.001 0.000 2.032 123 K HA -0.273 4.046 4.320 -0.001 0.000 0.209 123 K C 1.786 178.388 176.600 0.004 0.000 1.048 123 K CA 2.224 58.511 56.287 0.001 0.000 0.927 123 K CB -0.281 32.219 32.500 0.000 0.000 0.712 123 K HN 0.597 nan 8.250 nan 0.000 0.441 124 D N -0.494 119.908 120.400 0.003 0.000 2.144 124 D HA -0.122 4.517 4.640 -0.001 0.000 0.199 124 D C 1.861 178.166 176.300 0.009 0.000 0.984 124 D CA 1.718 55.722 54.000 0.006 0.000 0.834 124 D CB -0.934 39.870 40.800 0.006 0.000 0.955 124 D HN 0.407 nan 8.370 nan 0.000 0.465 125 T N -0.115 114.444 114.554 0.008 0.000 2.777 125 T HA 0.021 4.370 4.350 -0.001 0.000 0.266 125 T C 2.247 176.955 174.700 0.014 0.000 1.040 125 T CA 0.846 62.953 62.100 0.012 0.000 1.141 125 T CB -0.214 68.660 68.868 0.010 0.000 0.868 125 T HN 0.491 nan 8.240 nan 0.000 0.444 126 I N 1.052 121.628 120.570 0.010 0.000 2.226 126 I HA -0.180 3.989 4.170 -0.001 0.000 0.245 126 I C 2.620 178.744 176.117 0.012 0.000 1.100 126 I CA 1.450 62.756 61.300 0.010 0.000 1.374 126 I CB -0.343 37.661 38.000 0.007 0.000 1.057 126 I HN 0.323 nan 8.210 nan 0.000 0.413 127 E N 0.312 120.519 120.200 0.011 0.000 2.072 127 E HA -0.243 4.107 4.350 -0.001 0.000 0.191 127 E C 2.251 178.859 176.600 0.014 0.000 0.985 127 E CA 0.800 57.207 56.400 0.011 0.000 0.801 127 E CB -0.166 29.539 29.700 0.010 0.000 0.750 127 E HN 0.349 nan 8.360 nan 0.000 0.452 128 R N 1.126 121.635 120.500 0.016 0.000 2.094 128 R HA -0.185 4.154 4.340 -0.001 0.000 0.239 128 R C 2.302 178.615 176.300 0.022 0.000 1.137 128 R CA 1.371 57.483 56.100 0.019 0.000 0.943 128 R CB -0.294 30.018 30.300 0.021 0.000 0.850 128 R HN 0.153 nan 8.270 nan 0.000 0.433 129 L N 0.137 121.373 121.223 0.023 0.000 2.093 129 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 129 L C 2.939 179.822 176.870 0.021 0.000 1.085 129 L CA 1.274 56.129 54.840 0.025 0.000 0.755 129 L CB -0.458 41.617 42.059 0.026 0.000 0.904 129 L HN 0.282 nan 8.230 nan 0.000 0.435 130 R N 0.299 120.809 120.500 0.017 0.000 2.120 130 R HA -0.191 4.149 4.340 -0.001 0.000 0.234 130 R C 1.661 177.971 176.300 0.015 0.000 1.123 130 R CA 1.737 57.846 56.100 0.015 0.000 0.975 130 R CB -0.155 30.152 30.300 0.012 0.000 0.866 130 R HN 0.319 nan 8.270 nan 0.000 0.446 131 D N -0.029 120.380 120.400 0.016 0.000 2.221 131 D HA -0.103 4.536 4.640 -0.001 0.000 0.204 131 D C 1.085 177.395 176.300 0.017 0.000 0.982 131 D CA 1.093 55.103 54.000 0.016 0.000 0.857 131 D CB 0.119 40.929 40.800 0.016 0.000 0.934 131 D HN 0.013 nan 8.370 nan 0.000 0.475 132 K N 0.078 120.490 120.400 0.020 0.000 2.437 132 K HA 0.157 4.476 4.320 -0.001 0.000 0.205 132 K C 0.257 176.870 176.600 0.021 0.000 1.026 132 K CA -0.304 55.996 56.287 0.022 0.000 1.153 132 K CB -0.184 32.333 32.500 0.027 0.000 0.863 132 K HN 0.272 nan 8.250 nan 0.000 0.502 133 K N 0.304 120.715 120.400 0.018 0.000 3.071 133 K HA -0.212 4.108 4.320 -0.001 0.000 0.265 133 K C -0.141 176.470 176.600 0.020 0.000 1.060 133 K CA 0.550 56.847 56.287 0.017 0.000 0.767 133 K CB -1.870 30.639 32.500 0.015 0.000 1.241 133 K HN 0.292 nan 8.250 nan 0.000 0.486 134 L N -1.077 120.159 121.223 0.022 0.000 2.230 134 L HA 0.897 5.236 4.340 -0.001 0.000 0.255 134 L C -0.258 176.624 176.870 0.020 0.000 1.039 134 L CA -1.077 53.777 54.840 0.025 0.000 0.846 134 L CB 2.042 44.122 42.059 0.034 0.000 1.419 134 L HN 0.118 nan 8.230 nan 0.000 0.435 135 A N -0.252 122.579 122.820 0.017 0.000 2.612 135 A HA 0.788 5.107 4.320 -0.001 0.000 0.293 135 A C -2.874 174.712 177.584 0.004 0.000 1.075 135 A CA -1.237 50.806 52.037 0.011 0.000 0.680 135 A CB 1.284 20.288 19.000 0.006 0.000 1.279 135 A HN 0.349 nan 8.150 nan 0.000 0.411 136 P HA 0.172 nan 4.420 nan 0.000 0.267 136 P C -0.326 176.955 177.300 -0.032 0.000 1.201 136 P CA -0.068 63.032 63.100 0.000 0.000 0.775 136 P CB 0.216 31.921 31.700 0.008 0.000 0.854 137 I N 1.783 122.315 120.570 -0.062 0.000 2.533 137 I HA 0.045 4.215 4.170 -0.001 0.000 0.284 137 I C 1.346 177.416 176.117 -0.078 0.000 1.109 137 I CA 0.310 61.500 61.300 -0.184 0.000 1.412 137 I CB -0.314 37.459 38.000 -0.379 0.000 1.396 137 I HN 0.404 nan 8.210 nan 0.000 0.543 138 T N 3.145 117.653 114.554 -0.077 0.000 2.874 138 T HA 0.156 4.506 4.350 -0.001 0.000 0.281 138 T C 1.128 175.866 174.700 0.065 0.000 0.994 138 T CA -0.285 61.827 62.100 0.020 0.000 1.015 138 T CB 1.035 69.918 68.868 0.025 0.000 1.028 138 T HN 0.524 nan 8.240 nan 0.000 0.523 139 Y N 2.618 122.951 120.300 0.054 0.000 2.128 139 Y HA 0.028 4.579 4.550 0.001 0.000 0.284 139 Y C -0.926 174.997 175.900 0.037 0.000 1.154 139 Y CA 1.628 59.809 58.100 0.136 0.000 1.149 139 Y CB -1.500 37.042 38.460 0.136 0.000 0.976 139 Y HN 0.530 nan 8.280 nan 0.000 0.505 140 P HA -0.184 nan 4.420 nan 0.000 0.216 140 P C 1.196 178.436 177.300 -0.099 0.000 1.150 140 P CA 2.182 65.306 63.100 0.040 0.000 0.837 140 P CB -0.087 31.658 31.700 0.075 0.000 0.786 141 Q N -0.895 118.843 119.800 -0.103 0.000 2.050 141 Q HA -0.088 4.251 4.340 -0.001 0.000 0.202 141 Q C 2.445 178.338 176.000 -0.178 0.000 0.980 141 Q CA 1.723 57.459 55.803 -0.112 0.000 0.840 141 Q CB -1.105 27.543 28.738 -0.150 0.000 0.898 141 Q HN 0.255 nan 8.270 nan 0.000 0.424 142 G N 0.951 109.511 108.800 -0.399 0.000 2.440 142 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 142 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 142 G C 1.358 175.531 174.900 -1.211 0.000 1.154 142 G CA 0.675 45.346 45.100 -0.715 0.000 0.767 142 G HN 0.234 nan 8.290 nan 0.000 0.552 143 L N 1.308 121.844 121.223 -1.146 0.000 2.083 143 L HA 0.134 4.474 4.340 -0.001 0.000 0.209 143 L C 3.045 179.710 176.870 -0.341 0.000 1.083 143 L CA 2.044 56.465 54.840 -0.698 0.000 0.752 143 L CB -0.634 41.203 42.059 -0.370 0.000 0.899 143 L HN 0.243 nan 8.230 nan 0.000 0.433 144 A N -1.161 121.509 122.820 -0.250 0.000 1.898 144 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 144 A C 2.297 179.784 177.584 -0.160 0.000 1.181 144 A CA 1.911 53.860 52.037 -0.145 0.000 0.620 144 A CB -0.638 18.309 19.000 -0.088 0.000 0.819 144 A HN 0.495 nan 8.150 nan 0.000 0.442 145 M N 0.430 119.928 119.600 -0.170 0.000 2.117 145 M HA -0.055 4.425 4.480 -0.001 0.000 0.262 145 M C 2.119 178.284 176.300 -0.224 0.000 1.065 145 M CA 1.703 56.863 55.300 -0.233 0.000 1.114 145 M CB -0.650 31.774 32.600 -0.293 0.000 1.361 145 M HN 0.378 nan 8.290 nan 0.000 0.408 146 A N 0.029 122.729 122.820 -0.201 0.000 1.883 146 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 146 A C 2.278 179.785 177.584 -0.129 0.000 1.186 146 A CA 2.085 54.052 52.037 -0.115 0.000 0.624 146 A CB -0.679 18.302 19.000 -0.031 0.000 0.822 146 A HN 0.601 nan 8.150 nan 0.000 0.444 147 R N -0.783 119.641 120.500 -0.127 0.000 2.081 147 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 147 R C 2.317 178.531 176.300 -0.142 0.000 1.131 147 R CA 1.444 57.481 56.100 -0.106 0.000 0.960 147 R CB -0.296 29.956 30.300 -0.080 0.000 0.856 147 R HN 0.804 nan 8.270 nan 0.000 0.436 148 E N 1.307 121.400 120.200 -0.178 0.000 2.118 148 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 148 E C 1.675 178.078 176.600 -0.328 0.000 0.992 148 E CA 1.438 57.715 56.400 -0.206 0.000 0.804 148 E CB -0.026 29.549 29.700 -0.210 0.000 0.741 148 E HN 0.518 nan 8.360 nan 0.000 0.458 149 I N -3.557 116.731 120.570 -0.470 0.000 3.793 149 I HA 0.381 4.550 4.170 -0.001 0.000 0.315 149 I C 1.060 176.835 176.117 -0.570 0.000 1.275 149 I CA 0.453 61.182 61.300 -0.953 0.000 1.214 149 I CB 0.324 37.686 38.000 -1.063 0.000 1.018 149 I HN 0.152 nan 8.210 nan 0.000 0.439 150 G N 1.971 110.615 108.800 -0.260 0.000 2.221 150 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.265 150 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.265 150 G C 0.241 175.108 174.900 -0.055 0.000 1.041 150 G CA 0.514 45.551 45.100 -0.104 0.000 0.807 150 G HN 0.629 nan 8.290 nan 0.000 0.502 151 S N -1.264 114.397 115.700 -0.065 0.000 2.576 151 S HA 0.399 4.869 4.470 -0.001 0.000 0.276 151 S C 1.918 176.528 174.600 0.018 0.000 1.339 151 S CA 0.280 58.477 58.200 -0.004 0.000 1.039 151 S CB 1.273 64.483 63.200 0.017 0.000 0.902 151 S HN 1.556 nan 8.310 nan 0.000 0.516 152 V N 0.811 120.744 119.914 0.033 0.000 3.306 152 V HA 0.468 4.588 4.120 -0.001 0.000 0.264 152 V C 0.388 176.503 176.094 0.036 0.000 1.149 152 V CA 0.738 63.058 62.300 0.033 0.000 1.143 152 V CB -1.073 30.770 31.823 0.033 0.000 0.767 152 V HN 0.698 nan 8.190 nan 0.000 0.476 153 K N -0.550 119.877 120.400 0.045 0.000 2.589 153 K HA 0.438 4.757 4.320 -0.001 0.000 0.265 153 K C -1.950 174.710 176.600 0.101 0.000 0.935 153 K CA -0.537 55.784 56.287 0.056 0.000 0.850 153 K CB 1.761 34.269 32.500 0.013 0.000 1.372 153 K HN 0.147 nan 8.250 nan 0.000 0.420 154 Y N 4.605 124.895 120.300 -0.016 0.000 2.335 154 Y HA 0.714 5.263 4.550 -0.001 0.000 0.338 154 Y C -1.545 174.343 175.900 -0.020 0.000 0.977 154 Y CA -0.795 57.284 58.100 -0.034 0.000 1.114 154 Y CB 0.812 39.212 38.460 -0.100 0.000 1.182 154 Y HN 0.501 nan 8.280 nan 0.000 0.463 155 L N 5.651 126.433 121.223 -0.734 0.000 2.409 155 L HA 0.537 4.877 4.340 -0.001 0.000 0.262 155 L C -1.027 175.415 176.870 -0.714 0.000 0.992 155 L CA -0.879 53.616 54.840 -0.574 0.000 0.817 155 L CB 2.694 44.567 42.059 -0.309 0.000 1.350 155 L HN 0.575 nan 8.230 nan 0.000 0.411 156 E N 1.411 121.348 120.200 -0.438 0.000 2.212 156 E HA 0.658 5.007 4.350 -0.001 0.000 0.268 156 E C -1.228 175.264 176.600 -0.181 0.000 0.902 156 E CA -0.672 55.551 56.400 -0.295 0.000 0.779 156 E CB 2.657 32.276 29.700 -0.135 0.000 1.172 156 E HN 0.680 nan 8.360 nan 0.000 0.409 157 C N -0.251 118.951 119.300 -0.163 0.000 3.311 157 C HA 0.792 5.251 4.460 -0.001 0.000 0.325 157 C C -0.800 174.143 174.990 -0.078 0.000 1.352 157 C CA -0.870 58.086 59.018 -0.104 0.000 1.308 157 C CB 1.366 29.044 27.740 -0.104 0.000 1.619 157 C HN 0.619 nan 8.230 nan 0.000 0.469 158 S N 0.207 115.882 115.700 -0.042 0.000 2.659 158 S HA 0.651 5.120 4.470 -0.001 0.000 0.312 158 S C 0.737 175.346 174.600 0.016 0.000 1.114 158 S CA 0.294 58.475 58.200 -0.030 0.000 1.063 158 S CB 1.385 64.553 63.200 -0.053 0.000 0.996 158 S HN 2.007 nan 8.310 nan 0.000 0.478 159 A N 4.541 127.406 122.820 0.075 0.000 2.015 159 A HA 0.031 4.351 4.320 -0.001 0.000 0.219 159 A C 1.823 179.512 177.584 0.174 0.000 1.163 159 A CA 1.248 53.399 52.037 0.190 0.000 0.646 159 A CB -0.548 18.634 19.000 0.303 0.000 0.806 159 A HN 0.842 nan 8.150 nan 0.000 0.448 160 L N 0.197 121.347 121.223 -0.123 0.000 2.044 160 L HA -0.058 4.281 4.340 -0.001 0.000 0.205 160 L C 2.520 179.247 176.870 -0.238 0.000 1.075 160 L CA 2.854 57.369 54.840 -0.541 0.000 0.747 160 L CB -0.711 40.906 42.059 -0.737 0.000 0.903 160 L HN 0.488 nan 8.230 nan 0.000 0.435 161 T N -4.790 109.683 114.554 -0.134 0.000 3.044 161 T HA 0.068 4.417 4.350 -0.001 0.000 0.250 161 T C 1.040 175.724 174.700 -0.026 0.000 1.081 161 T CA 0.502 62.555 62.100 -0.078 0.000 1.040 161 T CB -0.008 68.819 68.868 -0.068 0.000 0.962 161 T HN 0.530 nan 8.240 nan 0.000 0.506 162 Q N -0.166 119.635 119.800 0.002 0.000 2.324 162 Q HA -0.167 4.172 4.340 -0.001 0.000 0.200 162 Q C -0.306 175.712 176.000 0.030 0.000 0.645 162 Q CA 0.566 56.394 55.803 0.042 0.000 1.377 162 Q CB -1.395 27.375 28.738 0.053 0.000 1.486 162 Q HN 0.624 nan 8.270 nan 0.000 0.796 163 R N 0.238 120.740 120.500 0.003 0.000 2.449 163 R HA 0.215 4.554 4.340 -0.001 0.000 0.296 163 R C 1.382 177.676 176.300 -0.010 0.000 1.047 163 R CA 1.068 57.165 56.100 -0.005 0.000 1.018 163 R CB 0.259 30.547 30.300 -0.019 0.000 0.962 163 R HN 0.444 nan 8.270 nan 0.000 0.428 164 G N 2.127 110.923 108.800 -0.007 0.000 2.205 164 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.261 164 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.261 164 G C 0.557 175.447 174.900 -0.017 0.000 0.980 164 G CA 0.380 45.464 45.100 -0.027 0.000 0.632 164 G HN 0.541 nan 8.290 nan 0.000 0.533 165 L N 0.967 122.213 121.223 0.038 0.000 2.023 165 L HA 0.308 4.647 4.340 -0.001 0.000 0.205 165 L C 2.648 179.615 176.870 0.161 0.000 1.073 165 L CA 3.080 57.980 54.840 0.100 0.000 0.745 165 L CB -0.626 41.535 42.059 0.169 0.000 0.900 165 L HN 0.327 nan 8.230 nan 0.000 0.435 166 K N -1.382 119.139 120.400 0.201 0.000 2.113 166 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 166 K C 1.820 178.497 176.600 0.129 0.000 1.047 166 K CA 1.981 58.423 56.287 0.258 0.000 0.928 166 K CB -0.163 32.465 32.500 0.213 0.000 0.716 166 K HN 0.420 nan 8.250 nan 0.000 0.446 167 T N 0.602 115.180 114.554 0.040 0.000 2.788 167 T HA -0.114 4.236 4.350 -0.001 0.000 0.268 167 T C 1.831 176.468 174.700 -0.105 0.000 1.044 167 T CA 1.257 63.346 62.100 -0.017 0.000 1.139 167 T CB -0.163 68.688 68.868 -0.029 0.000 0.867 167 T HN -0.003 nan 8.240 nan 0.000 0.454 168 V N 0.941 120.729 119.914 -0.210 0.000 2.250 168 V HA -0.205 3.914 4.120 -0.001 0.000 0.250 168 V C 2.080 177.830 176.094 -0.573 0.000 1.060 168 V CA 1.896 63.918 62.300 -0.463 0.000 1.030 168 V CB -0.722 30.674 31.823 -0.711 0.000 0.643 168 V HN 0.464 nan 8.190 nan 0.000 0.445 169 F N -0.174 119.600 119.950 -0.294 0.000 2.416 169 F HA -0.004 4.523 4.527 -0.000 0.000 0.296 169 F C 2.186 177.919 175.800 -0.112 0.000 1.099 169 F CA 0.918 58.736 58.000 -0.302 0.000 1.427 169 F CB -0.537 38.023 39.000 -0.733 0.000 1.079 169 F HN 0.170 nan 8.300 nan 0.000 0.536 170 D N 0.320 120.763 120.400 0.072 0.000 2.144 170 D HA -0.135 4.504 4.640 -0.001 0.000 0.199 170 D C 2.078 178.387 176.300 0.016 0.000 0.984 170 D CA 1.111 55.149 54.000 0.063 0.000 0.834 170 D CB -0.223 40.612 40.800 0.057 0.000 0.955 170 D HN 0.216 nan 8.370 nan 0.000 0.465 171 E N 0.486 120.666 120.200 -0.034 0.000 2.158 171 E HA 0.001 4.350 4.350 -0.001 0.000 0.191 171 E C 2.078 178.651 176.600 -0.046 0.000 0.982 171 E CA 0.532 56.907 56.400 -0.043 0.000 0.823 171 E CB -0.187 29.472 29.700 -0.070 0.000 0.766 171 E HN 0.197 nan 8.360 nan 0.000 0.468 172 A N 1.238 124.012 122.820 -0.078 0.000 1.902 172 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 172 A C 2.313 179.901 177.584 0.007 0.000 1.181 172 A CA 1.152 53.160 52.037 -0.049 0.000 0.623 172 A CB -0.644 18.311 19.000 -0.076 0.000 0.818 172 A HN 0.172 nan 8.150 nan 0.000 0.443 173 I N -1.155 119.437 120.570 0.036 0.000 2.226 173 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 173 I C 2.671 178.808 176.117 0.032 0.000 1.100 173 I CA 1.604 62.934 61.300 0.049 0.000 1.374 173 I CB -0.286 37.756 38.000 0.071 0.000 1.057 173 I HN 0.326 nan 8.210 nan 0.000 0.413 174 R N 1.110 121.625 120.500 0.025 0.000 2.105 174 R HA -0.172 4.168 4.340 -0.001 0.000 0.239 174 R C 2.261 178.572 176.300 0.018 0.000 1.135 174 R CA 1.525 57.637 56.100 0.020 0.000 0.967 174 R CB -0.217 30.092 30.300 0.016 0.000 0.861 174 R HN 0.382 nan 8.270 nan 0.000 0.442 175 A N -0.295 122.533 122.820 0.014 0.000 2.119 175 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 175 A C 1.940 179.537 177.584 0.022 0.000 1.153 175 A CA 1.099 53.146 52.037 0.018 0.000 0.692 175 A CB 0.105 19.114 19.000 0.015 0.000 0.799 175 A HN 0.225 nan 8.150 nan 0.000 0.458 176 V N -0.921 119.005 119.914 0.020 0.000 2.581 176 V HA 0.024 4.143 4.120 -0.001 0.000 0.240 176 V C 2.111 178.217 176.094 0.021 0.000 1.054 176 V CA 1.135 63.447 62.300 0.020 0.000 1.076 176 V CB -0.422 31.412 31.823 0.018 0.000 0.748 176 V HN 0.501 nan 8.190 nan 0.000 0.474 177 L N -0.002 121.235 121.223 0.023 0.000 2.529 177 L HA 0.510 4.849 4.340 -0.001 0.000 0.223 177 L C 1.125 178.008 176.870 0.021 0.000 1.113 177 L CA 0.736 55.589 54.840 0.023 0.000 0.861 177 L CB -0.304 41.770 42.059 0.026 0.000 1.012 177 L HN 0.554 nan 8.230 nan 0.000 0.461 178 G N 0.000 108.812 108.800 0.020 0.000 5.446 178 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 178 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 178 G CA 0.000 45.111 45.100 0.019 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925