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 2b4c_1_C DATA FIRST_RESID 1 DATA SEQUENCE KKVVLGKKGD TVELTcTASQ KKSIQFHWKN SNQIKILGNQ GSFLTKGPSK DATA SEQUENCE LNDRADSRRS LWDQGNFPLI IKNLKIEDSD TYIcEVEDQK EEVQLLVFGL DATA SEQUENCE TANSDTHLLQ GQSLTLTLES PPGSSPSVQc RSPRGKNIQG GKTLSVSQLE DATA SEQUENCE LQDSGTWTcT VLQNQKKVEF KIDIV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.626 176.600 0.043 0.000 0.988 1 K CA 0.000 56.307 56.287 0.034 0.000 0.838 1 K CB 0.000 32.516 32.500 0.026 0.000 1.064 2 K N 1.309 121.744 120.400 0.057 0.000 2.316 2 K HA 0.541 4.861 4.320 -0.000 0.000 0.251 2 K C -0.869 175.779 176.600 0.081 0.000 0.934 2 K CA -0.992 55.336 56.287 0.067 0.000 0.802 2 K CB 2.742 35.289 32.500 0.078 0.000 1.171 2 K HN -0.022 nan 8.250 nan 0.000 0.426 3 V N 2.945 122.906 119.914 0.078 0.000 2.407 3 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 3 V C -0.780 175.368 176.094 0.091 0.000 1.018 3 V CA -0.868 61.485 62.300 0.088 0.000 0.842 3 V CB 1.649 33.522 31.823 0.083 0.000 0.996 3 V HN 0.440 nan 8.190 nan 0.000 0.426 4 V N 6.513 126.488 119.914 0.103 0.000 2.443 4 V HA 0.462 4.582 4.120 -0.000 0.000 0.293 4 V C -0.261 175.895 176.094 0.104 0.000 1.021 4 V CA -0.452 61.904 62.300 0.094 0.000 0.848 4 V CB 1.660 33.536 31.823 0.088 0.000 0.998 4 V HN 0.622 nan 8.190 nan 0.000 0.424 5 L N 3.461 124.752 121.223 0.113 0.000 2.454 5 L HA 0.939 5.279 4.340 -0.000 0.000 0.256 5 L C 0.756 177.692 176.870 0.110 0.000 1.136 5 L CA 0.586 55.520 54.840 0.156 0.000 0.804 5 L CB 1.473 43.653 42.059 0.202 0.000 1.181 5 L HN 0.804 nan 8.230 nan 0.000 0.469 6 G N 0.351 109.232 108.800 0.135 0.000 2.755 6 G HA2 0.429 4.389 3.960 -0.000 0.000 0.297 6 G HA3 0.429 4.389 3.960 -0.000 0.000 0.297 6 G C -1.596 173.383 174.900 0.132 0.000 1.441 6 G CA -0.746 44.406 45.100 0.087 0.000 0.964 6 G HN 0.354 nan 8.290 nan 0.000 0.540 7 K N 0.966 121.413 120.400 0.078 0.000 2.144 7 K HA 0.303 4.623 4.320 -0.000 0.000 0.270 7 K C 0.162 176.862 176.600 0.166 0.000 1.005 7 K CA -0.648 55.722 56.287 0.139 0.000 0.932 7 K CB 1.622 34.087 32.500 -0.059 0.000 1.021 7 K HN 0.364 nan 8.250 nan 0.000 0.462 8 K N 1.311 121.864 120.400 0.255 0.000 2.383 8 K HA 0.034 4.354 4.320 -0.000 0.000 0.286 8 K C 0.560 177.235 176.600 0.124 0.000 1.051 8 K CA 0.926 57.308 56.287 0.158 0.000 0.974 8 K CB 0.449 33.036 32.500 0.145 0.000 0.968 8 K HN 0.857 nan 8.250 nan 0.000 0.475 9 G N 3.960 112.806 108.800 0.075 0.000 2.490 9 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.214 9 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.214 9 G C 0.072 174.995 174.900 0.039 0.000 1.151 9 G CA 0.132 45.266 45.100 0.056 0.000 0.684 9 G HN 0.686 nan 8.290 nan 0.000 0.518 10 D N 2.078 122.503 120.400 0.041 0.000 2.372 10 D HA 0.514 5.154 4.640 -0.000 0.000 0.243 10 D C 1.369 177.672 176.300 0.005 0.000 1.121 10 D CA 0.847 54.857 54.000 0.016 0.000 0.898 10 D CB 0.827 41.629 40.800 0.003 0.000 1.202 10 D HN 0.534 nan 8.370 nan 0.000 0.428 11 T N -0.547 114.003 114.554 -0.007 0.000 2.898 11 T HA 0.384 4.734 4.350 -0.000 0.000 0.301 11 T C 0.002 174.687 174.700 -0.025 0.000 1.049 11 T CA -0.761 61.328 62.100 -0.018 0.000 1.095 11 T CB 1.146 70.000 68.868 -0.022 0.000 0.976 11 T HN 0.156 nan 8.240 nan 0.000 0.539 12 V N 0.485 120.375 119.914 -0.040 0.000 3.130 12 V HA 0.683 4.803 4.120 -0.000 0.000 0.310 12 V C -1.374 174.677 176.094 -0.073 0.000 1.158 12 V CA -0.977 61.296 62.300 -0.045 0.000 1.029 12 V CB 2.272 34.072 31.823 -0.040 0.000 1.057 12 V HN 1.145 nan 8.190 nan 0.000 0.436 13 E N 2.763 122.923 120.200 -0.067 0.000 2.246 13 E HA 0.567 4.917 4.350 -0.000 0.000 0.266 13 E C -1.795 174.755 176.600 -0.082 0.000 0.880 13 E CA -0.573 55.775 56.400 -0.086 0.000 0.762 13 E CB 1.906 31.575 29.700 -0.052 0.000 1.180 13 E HN 0.632 nan 8.360 nan 0.000 0.416 14 L N 2.904 124.035 121.223 -0.155 0.000 2.307 14 L HA 0.416 4.756 4.340 -0.000 0.000 0.284 14 L C 0.341 177.230 176.870 0.032 0.000 1.023 14 L CA -0.530 54.259 54.840 -0.086 0.000 0.810 14 L CB 1.930 43.825 42.059 -0.274 0.000 1.231 14 L HN 0.482 nan 8.230 nan 0.000 0.423 15 T N 1.566 116.231 114.554 0.184 0.000 2.934 15 T HA 0.479 4.829 4.350 -0.000 0.000 0.283 15 T C -0.923 173.994 174.700 0.362 0.000 1.005 15 T CA -0.313 61.915 62.100 0.213 0.000 1.041 15 T CB 1.124 70.056 68.868 0.107 0.000 1.042 15 T HN 0.708 nan 8.240 nan 0.000 0.505 16 c N 3.823 122.585 118.600 0.269 0.000 2.817 16 c HA 0.678 5.248 4.570 -0.000 0.000 0.385 16 c C -0.736 173.383 174.090 0.050 0.000 1.050 16 c CA -0.339 56.110 56.329 0.200 0.000 1.245 16 c CB 0.024 42.735 42.510 0.334 0.000 1.706 16 c HN 0.992 nan 8.230 nan 0.000 0.488 17 T N 4.471 119.025 114.554 -0.001 0.000 2.861 17 T HA 0.816 5.166 4.350 -0.000 0.000 0.287 17 T C -0.100 174.572 174.700 -0.047 0.000 1.003 17 T CA -0.234 61.814 62.100 -0.087 0.000 0.977 17 T CB 1.762 70.587 68.868 -0.072 0.000 0.996 17 T HN 1.125 nan 8.240 nan 0.000 0.448 18 A N 1.308 124.079 122.820 -0.081 0.000 2.322 18 A HA 0.733 5.053 4.320 -0.000 0.000 0.327 18 A C 1.379 178.946 177.584 -0.028 0.000 1.134 18 A CA -0.371 51.663 52.037 -0.005 0.000 0.831 18 A CB 0.879 19.930 19.000 0.084 0.000 1.288 18 A HN 0.891 nan 8.150 nan 0.000 0.472 19 S N 0.187 115.885 115.700 -0.003 0.000 2.387 19 S HA -0.070 4.400 4.470 -0.000 0.000 0.226 19 S C 0.724 175.319 174.600 -0.008 0.000 1.026 19 S CA 0.809 59.004 58.200 -0.008 0.000 0.972 19 S CB -0.460 62.741 63.200 0.001 0.000 0.814 19 S HN 0.713 nan 8.310 nan 0.000 0.477 20 Q N 1.785 121.589 119.800 0.007 0.000 2.332 20 Q HA 0.185 4.525 4.340 -0.000 0.000 0.263 20 Q C 0.691 176.688 176.000 -0.005 0.000 0.979 20 Q CA -0.153 55.657 55.803 0.013 0.000 0.885 20 Q CB 0.741 29.503 28.738 0.039 0.000 1.218 20 Q HN 0.626 nan 8.270 nan 0.000 0.405 21 K N 1.460 121.857 120.400 -0.006 0.000 2.476 21 K HA 0.116 4.436 4.320 -0.000 0.000 0.196 21 K C -0.021 176.580 176.600 0.002 0.000 1.025 21 K CA 0.213 56.489 56.287 -0.019 0.000 1.138 21 K CB 0.469 32.959 32.500 -0.016 0.000 0.860 21 K HN 0.263 nan 8.250 nan 0.000 0.515 22 K N 1.208 121.627 120.400 0.032 0.000 2.711 22 K HA 0.168 4.488 4.320 -0.000 0.000 0.305 22 K C -0.001 176.671 176.600 0.119 0.000 0.974 22 K CA -0.321 56.005 56.287 0.065 0.000 1.394 22 K CB 0.474 33.014 32.500 0.068 0.000 1.670 22 K HN 0.146 nan 8.250 nan 0.000 0.748 23 S N 0.525 116.327 115.700 0.170 0.000 2.381 23 S HA 0.377 4.847 4.470 -0.000 0.000 0.193 23 S C -0.675 174.049 174.600 0.207 0.000 1.287 23 S CA -0.793 57.580 58.200 0.289 0.000 1.199 23 S CB -0.141 63.239 63.200 0.301 0.000 1.214 23 S HN 0.481 nan 8.310 nan 0.000 0.444 24 I N 1.773 122.467 120.570 0.207 0.000 2.918 24 I HA 0.365 4.535 4.170 -0.000 0.000 0.316 24 I C 0.270 176.345 176.117 -0.069 0.000 1.001 24 I CA -1.015 60.329 61.300 0.074 0.000 1.142 24 I CB 1.584 39.634 38.000 0.084 0.000 1.356 24 I HN 0.616 nan 8.210 nan 0.000 0.524 25 Q N 3.624 123.376 119.800 -0.080 0.000 2.330 25 Q HA 0.213 4.553 4.340 -0.000 0.000 0.279 25 Q C -1.369 174.507 176.000 -0.206 0.000 1.024 25 Q CA 0.473 56.169 55.803 -0.178 0.000 0.900 25 Q CB 0.665 29.365 28.738 -0.064 0.000 1.221 25 Q HN 0.391 nan 8.270 nan 0.000 0.396 26 F N -0.309 119.243 119.950 -0.663 0.000 2.613 26 F HA 0.652 5.179 4.527 -0.000 0.000 0.310 26 F C -1.413 174.006 175.800 -0.635 0.000 1.085 26 F CA -1.063 56.590 58.000 -0.578 0.000 0.945 26 F CB 1.382 39.869 39.000 -0.855 0.000 1.298 26 F HN 0.438 nan 8.300 nan 0.000 0.455 27 H N 0.509 119.434 119.070 -0.243 0.000 2.894 27 H HA 0.452 5.008 4.556 -0.000 0.000 0.367 27 H C -2.077 173.214 175.328 -0.061 0.000 1.144 27 H CA -0.820 55.101 56.048 -0.212 0.000 1.180 27 H CB 1.598 31.262 29.762 -0.163 0.000 1.758 27 H HN 0.783 nan 8.280 nan 0.000 0.541 28 W N 2.342 123.682 121.300 0.068 0.000 2.478 28 W HA 0.594 5.254 4.660 -0.000 0.000 0.318 28 W C -0.503 176.095 176.519 0.132 0.000 1.062 28 W CA -0.445 56.979 57.345 0.131 0.000 1.210 28 W CB 1.401 30.942 29.460 0.135 0.000 1.325 28 W HN 0.384 nan 8.180 nan 0.000 0.496 29 K N 1.983 122.578 120.400 0.325 0.000 2.482 29 K HA 0.361 4.681 4.320 -0.000 0.000 0.257 29 K C -0.220 176.532 176.600 0.253 0.000 0.969 29 K CA -1.034 55.395 56.287 0.237 0.000 0.842 29 K CB 1.720 34.281 32.500 0.101 0.000 1.359 29 K HN 0.460 nan 8.250 nan 0.000 0.441 30 N N -0.936 117.843 118.700 0.132 0.000 2.443 30 N HA 0.055 4.795 4.740 -0.000 0.000 0.294 30 N C 0.725 176.175 175.510 -0.100 0.000 1.289 30 N CA -0.246 52.755 53.050 -0.081 0.000 0.966 30 N CB 0.032 38.443 38.487 -0.128 0.000 1.122 30 N HN 0.484 nan 8.380 nan 0.000 0.569 31 S N -1.606 113.990 115.700 -0.173 0.000 2.423 31 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 31 S C 0.864 175.426 174.600 -0.062 0.000 1.014 31 S CA 0.561 58.697 58.200 -0.106 0.000 0.965 31 S CB -0.629 62.501 63.200 -0.117 0.000 0.785 31 S HN 0.558 nan 8.310 nan 0.000 0.495 32 N N 1.396 120.062 118.700 -0.056 0.000 2.398 32 N HA 0.075 4.815 4.740 -0.000 0.000 0.188 32 N C -0.342 175.156 175.510 -0.019 0.000 1.122 32 N CA 0.260 53.290 53.050 -0.033 0.000 0.866 32 N CB -0.172 38.298 38.487 -0.028 0.000 0.970 32 N HN 0.539 nan 8.380 nan 0.000 0.462 33 Q N 0.296 120.088 119.800 -0.015 0.000 2.464 33 Q HA -0.150 4.190 4.340 -0.000 0.000 0.304 33 Q C -0.882 175.126 176.000 0.013 0.000 1.401 33 Q CA 0.547 56.351 55.803 0.001 0.000 0.806 33 Q CB -1.605 27.127 28.738 -0.011 0.000 1.134 33 Q HN 0.457 nan 8.270 nan 0.000 0.411 34 I N 0.483 121.071 120.570 0.030 0.000 2.412 34 I HA 0.268 4.438 4.170 -0.000 0.000 0.296 34 I C 0.629 176.789 176.117 0.072 0.000 0.987 34 I CA -0.772 60.550 61.300 0.038 0.000 1.180 34 I CB 1.383 39.404 38.000 0.034 0.000 1.340 34 I HN -0.043 nan 8.210 nan 0.000 0.455 35 K N 4.954 125.391 120.400 0.062 0.000 2.472 35 K HA 0.087 4.407 4.320 -0.000 0.000 0.280 35 K C 0.316 176.982 176.600 0.109 0.000 1.028 35 K CA 0.105 56.444 56.287 0.088 0.000 1.045 35 K CB 0.867 33.404 32.500 0.062 0.000 0.902 35 K HN 0.492 nan 8.250 nan 0.000 0.478 36 I N 2.492 123.157 120.570 0.157 0.000 3.132 36 I HA 0.168 4.338 4.170 -0.000 0.000 0.255 36 I C 0.493 176.675 176.117 0.109 0.000 1.118 36 I CA 0.455 61.845 61.300 0.151 0.000 1.463 36 I CB -0.394 37.741 38.000 0.225 0.000 1.356 36 I HN 0.498 nan 8.210 nan 0.000 0.463 37 L N -0.682 120.623 121.223 0.137 0.000 2.518 37 L HA 0.725 5.065 4.340 -0.000 0.000 0.257 37 L C -0.891 175.966 176.870 -0.022 0.000 0.980 37 L CA -0.177 54.700 54.840 0.061 0.000 0.837 37 L CB 2.377 44.456 42.059 0.033 0.000 1.410 37 L HN 0.254 nan 8.230 nan 0.000 0.410 38 G N 1.373 110.033 108.800 -0.233 0.000 2.634 38 G HA2 0.414 4.374 3.960 -0.000 0.000 0.309 38 G HA3 0.414 4.374 3.960 -0.000 0.000 0.309 38 G C -2.212 172.206 174.900 -0.802 0.000 1.299 38 G CA -0.401 44.266 45.100 -0.721 0.000 0.798 38 G HN 0.813 nan 8.290 nan 0.000 0.490 39 N N -0.589 117.493 118.700 -1.030 0.000 2.331 39 N HA 0.289 5.029 4.740 -0.000 0.000 0.280 39 N C -1.584 173.727 175.510 -0.332 0.000 1.155 39 N CA -0.652 52.036 53.050 -0.603 0.000 0.822 39 N CB 2.425 40.334 38.487 -0.963 0.000 1.619 39 N HN 0.283 nan 8.380 nan 0.000 0.476 40 Q N 1.326 121.116 119.800 -0.016 0.000 2.815 40 Q HA 0.326 4.666 4.340 -0.000 0.000 0.329 40 Q C 0.839 176.923 176.000 0.141 0.000 1.037 40 Q CA 0.200 56.052 55.803 0.083 0.000 1.002 40 Q CB 0.335 29.181 28.738 0.179 0.000 1.274 40 Q HN 1.068 nan 8.270 nan 0.000 0.452 41 G N 1.236 110.063 108.800 0.046 0.000 5.356 41 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.309 41 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.309 41 G C 0.655 175.612 174.900 0.095 0.000 1.451 41 G CA 0.435 45.569 45.100 0.056 0.000 0.978 41 G HN 0.418 nan 8.290 nan 0.000 0.771 42 S N 0.814 116.483 115.700 -0.051 0.000 2.754 42 S HA 0.644 5.114 4.470 -0.000 0.000 0.247 42 S C -0.720 173.696 174.600 -0.307 0.000 1.031 42 S CA -0.211 57.904 58.200 -0.141 0.000 1.014 42 S CB 0.275 63.247 63.200 -0.380 0.000 0.918 42 S HN 0.388 nan 8.310 nan 0.000 0.519 43 F N 1.106 121.245 119.950 0.315 0.000 2.551 43 F HA 0.558 5.085 4.527 -0.000 0.000 0.316 43 F C -0.446 175.561 175.800 0.346 0.000 1.089 43 F CA -1.452 56.692 58.000 0.240 0.000 0.915 43 F CB 1.225 40.295 39.000 0.117 0.000 1.186 43 F HN -0.043 nan 8.300 nan 0.000 0.456 44 L N 3.411 124.950 121.223 0.525 0.000 2.260 44 L HA 0.581 4.921 4.340 -0.000 0.000 0.289 44 L C -0.003 176.997 176.870 0.216 0.000 1.057 44 L CA 0.078 55.188 54.840 0.451 0.000 0.811 44 L CB 0.504 42.787 42.059 0.374 0.000 1.184 44 L HN 0.734 nan 8.230 nan 0.000 0.429 45 T N 1.770 116.388 114.554 0.106 0.000 2.771 45 T HA 0.504 4.854 4.350 -0.000 0.000 0.281 45 T C -0.232 174.487 174.700 0.031 0.000 0.982 45 T CA -0.923 61.206 62.100 0.048 0.000 0.978 45 T CB 1.101 69.978 68.868 0.016 0.000 0.930 45 T HN 0.565 nan 8.240 nan 0.000 0.447 46 K N 1.896 122.318 120.400 0.038 0.000 2.130 46 K HA 0.623 4.943 4.320 -0.000 0.000 0.268 46 K C 0.607 177.228 176.600 0.035 0.000 0.983 46 K CA -0.893 55.416 56.287 0.037 0.000 0.893 46 K CB 1.675 34.196 32.500 0.035 0.000 1.066 46 K HN 0.829 nan 8.250 nan 0.000 0.450 47 G N 1.565 110.393 108.800 0.046 0.000 2.462 47 G HA2 0.331 4.291 3.960 -0.000 0.000 0.319 47 G HA3 0.331 4.291 3.960 -0.000 0.000 0.319 47 G C -2.540 172.384 174.900 0.040 0.000 1.171 47 G CA -1.605 43.523 45.100 0.047 0.000 0.920 47 G HN 0.281 nan 8.290 nan 0.000 0.499 48 P HA 0.168 nan 4.420 nan 0.000 0.249 48 P C -0.314 177.006 177.300 0.034 0.000 1.737 48 P CA -0.009 63.108 63.100 0.027 0.000 1.128 48 P CB 0.110 31.821 31.700 0.019 0.000 1.942 49 S N 0.351 116.075 115.700 0.040 0.000 2.732 49 S HA 0.453 4.923 4.470 -0.000 0.000 0.293 49 S C 0.797 175.422 174.600 0.041 0.000 1.159 49 S CA -0.888 57.341 58.200 0.047 0.000 0.847 49 S CB 1.680 64.923 63.200 0.072 0.000 1.169 49 S HN -0.009 nan 8.310 nan 0.000 0.501 50 K N -0.267 120.159 120.400 0.045 0.000 2.288 50 K HA 0.173 4.493 4.320 -0.000 0.000 0.201 50 K C 1.112 177.736 176.600 0.039 0.000 1.048 50 K CA 0.753 57.062 56.287 0.037 0.000 0.956 50 K CB -0.600 31.922 32.500 0.037 0.000 0.746 50 K HN 0.390 nan 8.250 nan 0.000 0.461 51 L N 1.163 122.417 121.223 0.051 0.000 2.418 51 L HA -0.044 4.296 4.340 -0.000 0.000 0.218 51 L C 1.933 178.818 176.870 0.025 0.000 1.125 51 L CA 0.585 55.449 54.840 0.040 0.000 0.835 51 L CB -0.599 41.491 42.059 0.053 0.000 0.953 51 L HN 0.230 nan 8.230 nan 0.000 0.454 52 N N 0.775 119.494 118.700 0.031 0.000 2.111 52 N HA -0.286 4.454 4.740 -0.000 0.000 0.197 52 N C 1.202 176.722 175.510 0.017 0.000 1.011 52 N CA 2.152 55.217 53.050 0.025 0.000 0.880 52 N CB 0.011 38.514 38.487 0.026 0.000 1.031 52 N HN 0.442 nan 8.380 nan 0.000 0.444 53 D N -0.297 120.112 120.400 0.014 0.000 2.234 53 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 53 D C 0.899 177.202 176.300 0.006 0.000 0.962 53 D CA 0.688 54.694 54.000 0.010 0.000 0.855 53 D CB 0.082 40.888 40.800 0.010 0.000 0.951 53 D HN 0.401 nan 8.370 nan 0.000 0.500 54 R N 0.001 120.502 120.500 0.003 0.000 2.613 54 R HA 0.410 4.750 4.340 -0.000 0.000 0.361 54 R C -0.143 176.146 176.300 -0.019 0.000 1.072 54 R CA -0.217 55.880 56.100 -0.006 0.000 1.089 54 R CB 1.530 31.828 30.300 -0.003 0.000 1.343 54 R HN -0.084 nan 8.270 nan 0.000 0.571 55 A N 0.664 123.474 122.820 -0.018 0.000 2.350 55 A HA 0.627 4.947 4.320 -0.000 0.000 0.324 55 A C -1.196 176.376 177.584 -0.020 0.000 1.118 55 A CA -0.401 51.612 52.037 -0.039 0.000 0.783 55 A CB 1.479 20.453 19.000 -0.043 0.000 1.236 55 A HN 0.154 nan 8.150 nan 0.000 0.457 56 D N -0.799 119.583 120.400 -0.030 0.000 2.768 56 D HA 0.665 5.305 4.640 -0.000 0.000 0.327 56 D C -1.244 175.074 176.300 0.031 0.000 1.302 56 D CA 0.162 54.171 54.000 0.015 0.000 0.897 56 D CB 1.849 42.655 40.800 0.010 0.000 1.420 56 D HN 0.649 nan 8.370 nan 0.000 0.494 57 S N -0.025 115.742 115.700 0.112 0.000 2.543 57 S HA 0.499 4.969 4.470 -0.000 0.000 0.273 57 S C -1.662 173.032 174.600 0.157 0.000 1.152 57 S CA -0.720 57.600 58.200 0.199 0.000 0.910 57 S CB 1.300 64.774 63.200 0.458 0.000 1.105 57 S HN 0.422 nan 8.310 nan 0.000 0.465 58 R N 2.861 123.418 120.500 0.095 0.000 2.343 58 R HA 0.326 4.666 4.340 -0.000 0.000 0.326 58 R C 1.252 177.424 176.300 -0.214 0.000 1.055 58 R CA 0.200 56.275 56.100 -0.041 0.000 0.961 58 R CB -0.046 30.240 30.300 -0.024 0.000 0.978 58 R HN 0.723 nan 8.270 nan 0.000 0.443 59 R N 1.422 121.577 120.500 -0.574 0.000 2.237 59 R HA -0.117 4.223 4.340 -0.000 0.000 0.219 59 R C 1.805 177.696 176.300 -0.681 0.000 1.080 59 R CA 1.416 56.730 56.100 -1.309 0.000 0.995 59 R CB -0.082 29.563 30.300 -1.092 0.000 0.875 59 R HN 0.766 nan 8.270 nan 0.000 0.462 60 S N 1.242 116.753 115.700 -0.315 0.000 2.359 60 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 60 S C 1.937 176.508 174.600 -0.047 0.000 1.035 60 S CA 1.031 59.144 58.200 -0.146 0.000 1.018 60 S CB -0.445 62.696 63.200 -0.099 0.000 0.876 60 S HN 0.247 nan 8.310 nan 0.000 0.448 61 L N -0.726 120.499 121.223 0.004 0.000 2.362 61 L HA 0.012 4.352 4.340 -0.000 0.000 0.219 61 L C 2.542 179.501 176.870 0.148 0.000 1.134 61 L CA 0.531 55.404 54.840 0.054 0.000 0.807 61 L CB -0.602 41.481 42.059 0.040 0.000 0.927 61 L HN 0.323 nan 8.230 nan 0.000 0.447 62 W N 1.472 122.773 121.300 0.001 0.000 2.315 62 W HA -0.267 4.392 4.660 -0.000 0.000 0.323 62 W C 2.329 178.884 176.519 0.060 0.000 1.233 62 W CA 1.487 58.910 57.345 0.130 0.000 1.267 62 W CB -1.332 28.287 29.460 0.264 0.000 1.160 62 W HN 0.457 nan 8.180 nan 0.000 0.474 63 D N -1.000 119.573 120.400 0.289 0.000 2.350 63 D HA -0.186 4.454 4.640 -0.000 0.000 0.216 63 D C 1.775 178.111 176.300 0.059 0.000 0.968 63 D CA 1.212 55.306 54.000 0.157 0.000 0.894 63 D CB -0.815 40.049 40.800 0.107 0.000 0.909 63 D HN 0.338 nan 8.370 nan 0.000 0.520 64 Q N -0.513 119.294 119.800 0.012 0.000 2.163 64 Q HA 0.119 4.459 4.340 -0.000 0.000 0.198 64 Q C 1.369 177.308 176.000 -0.102 0.000 0.954 64 Q CA 1.370 57.148 55.803 -0.041 0.000 0.851 64 Q CB 0.238 28.946 28.738 -0.050 0.000 0.928 64 Q HN 0.426 nan 8.270 nan 0.000 0.459 65 G N 0.239 108.909 108.800 -0.217 0.000 3.675 65 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.206 65 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.206 65 G C -0.367 174.060 174.900 -0.787 0.000 1.086 65 G CA -0.142 44.754 45.100 -0.340 0.000 0.894 65 G HN 0.503 nan 8.290 nan 0.000 0.412 66 N N 0.006 118.288 118.700 -0.695 0.000 2.489 66 N HA 0.672 5.412 4.740 -0.000 0.000 0.284 66 N C -0.976 173.946 175.510 -0.980 0.000 1.158 66 N CA -0.685 51.884 53.050 -0.802 0.000 0.965 66 N CB 1.182 39.475 38.487 -0.322 0.000 1.195 66 N HN 0.159 nan 8.380 nan 0.000 0.506 67 F N -0.719 119.088 119.950 -0.238 0.000 2.553 67 F HA 0.498 5.025 4.527 -0.000 0.000 0.335 67 F C -2.242 173.488 175.800 -0.115 0.000 1.148 67 F CA -2.000 55.761 58.000 -0.399 0.000 0.963 67 F CB 1.796 39.887 39.000 -1.514 0.000 1.217 67 F HN 0.349 nan 8.300 nan 0.000 0.441 68 P HA 0.242 nan 4.420 nan 0.000 0.289 68 P C -1.063 176.192 177.300 -0.075 0.000 1.299 68 P CA -0.360 62.777 63.100 0.061 0.000 0.766 68 P CB 2.163 33.890 31.700 0.044 0.000 1.226 69 L N 1.566 122.623 121.223 -0.277 0.000 2.666 69 L HA 0.362 4.702 4.340 -0.000 0.000 0.258 69 L C -0.369 176.276 176.870 -0.376 0.000 0.991 69 L CA -0.618 53.897 54.840 -0.542 0.000 0.916 69 L CB 0.281 41.483 42.059 -1.429 0.000 1.199 69 L HN 0.370 nan 8.230 nan 0.000 0.439 70 I N 1.662 122.101 120.570 -0.218 0.000 2.566 70 I HA 0.622 4.792 4.170 -0.000 0.000 0.303 70 I C -0.693 175.332 176.117 -0.153 0.000 0.983 70 I CA -0.687 60.520 61.300 -0.156 0.000 1.235 70 I CB 1.967 39.916 38.000 -0.085 0.000 1.386 70 I HN 0.305 nan 8.210 nan 0.000 0.494 71 I N 4.673 125.169 120.570 -0.123 0.000 2.517 71 I HA 0.305 4.475 4.170 -0.000 0.000 0.280 71 I C -0.216 175.869 176.117 -0.053 0.000 1.061 71 I CA -0.541 60.703 61.300 -0.094 0.000 1.091 71 I CB 1.321 39.254 38.000 -0.112 0.000 1.205 71 I HN 0.798 nan 8.210 nan 0.000 0.459 72 K N 4.845 125.223 120.400 -0.036 0.000 2.090 72 K HA 0.435 4.755 4.320 -0.000 0.000 0.250 72 K C 0.250 176.846 176.600 -0.007 0.000 1.004 72 K CA -0.605 55.670 56.287 -0.019 0.000 0.919 72 K CB 0.908 33.399 32.500 -0.016 0.000 1.045 72 K HN 0.389 nan 8.250 nan 0.000 0.471 73 N N 0.702 119.402 118.700 0.001 0.000 2.727 73 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 73 N C -0.379 175.139 175.510 0.014 0.000 1.048 73 N CA 0.425 53.481 53.050 0.010 0.000 0.714 73 N CB -0.700 37.792 38.487 0.009 0.000 0.959 73 N HN 0.606 nan 8.380 nan 0.000 0.544 74 L N 0.271 121.503 121.223 0.015 0.000 2.573 74 L HA -0.034 4.306 4.340 -0.000 0.000 0.290 74 L C 0.630 177.518 176.870 0.030 0.000 1.247 74 L CA 1.550 56.403 54.840 0.020 0.000 0.876 74 L CB 0.158 42.231 42.059 0.023 0.000 1.123 74 L HN 0.209 nan 8.230 nan 0.000 0.505 75 K N 4.106 124.522 120.400 0.027 0.000 2.443 75 K HA 0.310 4.630 4.320 -0.000 0.000 0.251 75 K C 0.818 177.427 176.600 0.016 0.000 0.972 75 K CA -0.915 55.387 56.287 0.025 0.000 0.833 75 K CB 1.852 34.364 32.500 0.021 0.000 1.317 75 K HN 0.324 nan 8.250 nan 0.000 0.441 76 I N 1.293 121.869 120.570 0.009 0.000 2.493 76 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 76 I C 1.937 178.043 176.117 -0.018 0.000 1.160 76 I CA 1.356 62.646 61.300 -0.017 0.000 1.445 76 I CB -0.575 37.417 38.000 -0.013 0.000 1.086 76 I HN 0.686 nan 8.210 nan 0.000 0.433 77 E N 0.222 120.422 120.200 -0.000 0.000 2.418 77 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 77 E C 0.735 177.345 176.600 0.016 0.000 1.026 77 E CA 0.945 57.347 56.400 0.004 0.000 0.862 77 E CB -0.345 29.360 29.700 0.009 0.000 0.799 77 E HN 0.506 nan 8.360 nan 0.000 0.518 78 D N 1.101 121.519 120.400 0.031 0.000 2.349 78 D HA -0.016 4.624 4.640 -0.000 0.000 0.215 78 D C 0.188 176.548 176.300 0.100 0.000 1.016 78 D CA 0.233 54.280 54.000 0.078 0.000 0.870 78 D CB 0.316 41.166 40.800 0.083 0.000 0.917 78 D HN 0.015 nan 8.370 nan 0.000 0.524 79 S N 0.998 116.714 115.700 0.025 0.000 2.506 79 S HA 0.105 4.575 4.470 -0.000 0.000 0.291 79 S C -0.375 174.211 174.600 -0.023 0.000 1.230 79 S CA 0.181 58.380 58.200 -0.003 0.000 1.107 79 S CB 0.157 63.298 63.200 -0.098 0.000 0.942 79 S HN 0.096 nan 8.310 nan 0.000 0.502 80 D N 1.429 121.813 120.400 -0.027 0.000 2.713 80 D HA 0.403 5.043 4.640 -0.000 0.000 0.306 80 D C -1.328 174.794 176.300 -0.297 0.000 1.299 80 D CA -0.353 53.515 54.000 -0.221 0.000 0.823 80 D CB 1.516 42.079 40.800 -0.395 0.000 1.353 80 D HN 0.376 nan 8.370 nan 0.000 0.447 81 T N 1.092 115.445 114.554 -0.335 0.000 2.799 81 T HA 0.534 4.884 4.350 -0.000 0.000 0.286 81 T C -0.965 173.544 174.700 -0.320 0.000 0.973 81 T CA -0.141 61.851 62.100 -0.180 0.000 1.035 81 T CB 0.271 69.092 68.868 -0.077 0.000 0.932 81 T HN 0.162 nan 8.240 nan 0.000 0.469 82 Y N 1.799 122.175 120.300 0.128 0.000 2.549 82 Y HA 0.726 5.276 4.550 -0.000 0.000 0.339 82 Y C 0.131 176.074 175.900 0.071 0.000 1.053 82 Y CA -1.481 56.730 58.100 0.185 0.000 1.105 82 Y CB 1.161 39.869 38.460 0.413 0.000 1.258 82 Y HN 0.579 nan 8.280 nan 0.000 0.478 83 I N -1.264 119.386 120.570 0.134 0.000 3.145 83 I HA 0.800 4.970 4.170 -0.000 0.000 0.313 83 I C -1.338 174.468 176.117 -0.519 0.000 1.122 83 I CA -1.467 59.748 61.300 -0.141 0.000 0.987 83 I CB 1.946 39.899 38.000 -0.077 0.000 1.236 83 I HN 0.602 nan 8.210 nan 0.000 0.453 84 c N 2.078 120.345 118.600 -0.555 0.000 2.481 84 c HA 0.523 5.093 4.570 -0.000 0.000 0.324 84 c C -0.737 173.177 174.090 -0.293 0.000 1.170 84 c CA -0.209 55.688 56.329 -0.720 0.000 1.361 84 c CB 0.874 42.840 42.510 -0.906 0.000 1.977 84 c HN 0.874 nan 8.230 nan 0.000 0.459 85 E N 3.712 123.810 120.200 -0.170 0.000 1.986 85 E HA 0.431 4.781 4.350 -0.000 0.000 0.264 85 E C -0.821 175.776 176.600 -0.005 0.000 1.023 85 E CA -0.033 56.332 56.400 -0.058 0.000 0.834 85 E CB 1.513 31.203 29.700 -0.016 0.000 1.111 85 E HN 0.481 nan 8.360 nan 0.000 0.417 86 V N 2.815 122.725 119.914 -0.007 0.000 2.760 86 V HA 0.129 4.249 4.120 -0.000 0.000 0.309 86 V C -0.375 175.738 176.094 0.032 0.000 1.077 86 V CA -0.392 61.928 62.300 0.033 0.000 0.910 86 V CB 1.493 33.372 31.823 0.093 0.000 1.008 86 V HN 0.798 nan 8.190 nan 0.000 0.424 87 E N 3.947 124.170 120.200 0.038 0.000 2.440 87 E HA -0.225 4.125 4.350 -0.000 0.000 0.246 87 E C -0.020 176.588 176.600 0.012 0.000 1.165 87 E CA 0.761 57.179 56.400 0.029 0.000 0.726 87 E CB -0.890 28.831 29.700 0.036 0.000 1.271 87 E HN 0.941 nan 8.360 nan 0.000 0.397 88 D N -1.074 119.328 120.400 0.005 0.000 2.945 88 D HA -0.191 4.449 4.640 -0.000 0.000 0.225 88 D C 0.008 176.302 176.300 -0.011 0.000 1.158 88 D CA 1.502 55.498 54.000 -0.006 0.000 0.805 88 D CB -0.744 40.053 40.800 -0.004 0.000 1.098 88 D HN 0.528 nan 8.370 nan 0.000 0.426 89 Q N -0.415 119.377 119.800 -0.013 0.000 2.351 89 Q HA 0.535 4.875 4.340 -0.000 0.000 0.273 89 Q C 0.026 176.002 176.000 -0.038 0.000 1.077 89 Q CA -0.641 55.150 55.803 -0.020 0.000 0.843 89 Q CB 2.164 30.895 28.738 -0.012 0.000 1.367 89 Q HN -0.089 nan 8.270 nan 0.000 0.449 90 K N 1.778 122.152 120.400 -0.043 0.000 2.530 90 K HA 0.198 4.518 4.320 -0.000 0.000 0.230 90 K C -1.063 175.495 176.600 -0.069 0.000 1.002 90 K CA -0.163 56.086 56.287 -0.064 0.000 1.014 90 K CB 0.992 33.461 32.500 -0.051 0.000 1.286 90 K HN 0.430 nan 8.250 nan 0.000 0.480 91 E N 2.821 122.960 120.200 -0.101 0.000 2.104 91 E HA 0.013 4.363 4.350 -0.000 0.000 0.278 91 E C -0.634 175.911 176.600 -0.092 0.000 1.127 91 E CA 0.184 56.533 56.400 -0.086 0.000 0.897 91 E CB 0.703 30.347 29.700 -0.093 0.000 1.043 91 E HN 0.389 nan 8.360 nan 0.000 0.410 92 E N 1.785 121.966 120.200 -0.031 0.000 2.249 92 E HA 0.370 4.720 4.350 -0.000 0.000 0.280 92 E C -0.880 175.755 176.600 0.059 0.000 1.016 92 E CA -0.529 55.875 56.400 0.007 0.000 0.830 92 E CB 2.384 32.089 29.700 0.009 0.000 1.081 92 E HN 0.103 nan 8.360 nan 0.000 0.395 93 V N 2.977 122.965 119.914 0.124 0.000 2.655 93 V HA 0.137 4.257 4.120 -0.000 0.000 0.301 93 V C -1.499 174.726 176.094 0.218 0.000 1.082 93 V CA -0.659 61.744 62.300 0.172 0.000 0.899 93 V CB 1.931 33.891 31.823 0.229 0.000 1.014 93 V HN 0.666 nan 8.190 nan 0.000 0.429 94 Q N 5.113 125.005 119.800 0.154 0.000 2.294 94 Q HA 0.577 4.917 4.340 -0.000 0.000 0.257 94 Q C -1.241 174.857 176.000 0.163 0.000 0.955 94 Q CA -0.019 55.866 55.803 0.137 0.000 0.936 94 Q CB 1.604 30.391 28.738 0.081 0.000 1.188 94 Q HN 0.839 nan 8.270 nan 0.000 0.420 95 L N 5.761 127.107 121.223 0.204 0.000 2.280 95 L HA 0.519 4.859 4.340 -0.000 0.000 0.287 95 L C -1.713 175.201 176.870 0.073 0.000 1.023 95 L CA -0.237 54.712 54.840 0.182 0.000 0.819 95 L CB 0.866 43.115 42.059 0.316 0.000 1.212 95 L HN 0.779 nan 8.230 nan 0.000 0.420 96 L N 6.958 128.191 121.223 0.016 0.000 2.345 96 L HA 0.551 4.891 4.340 -0.000 0.000 0.274 96 L C -0.595 176.090 176.870 -0.308 0.000 0.999 96 L CA -0.925 53.823 54.840 -0.154 0.000 0.849 96 L CB 1.609 43.645 42.059 -0.038 0.000 1.220 96 L HN 0.466 nan 8.230 nan 0.000 0.422 97 V N -0.597 119.070 119.914 -0.411 0.000 2.547 97 V HA 0.669 4.789 4.120 -0.000 0.000 0.299 97 V C -0.520 175.249 176.094 -0.542 0.000 1.040 97 V CA -0.530 61.590 62.300 -0.301 0.000 0.913 97 V CB 1.534 33.306 31.823 -0.084 0.000 0.992 97 V HN 0.410 nan 8.190 nan 0.000 0.449 98 F N 1.753 121.783 119.950 0.133 0.000 2.631 98 F HA 0.991 5.518 4.527 -0.000 0.000 0.328 98 F C 0.786 176.683 175.800 0.162 0.000 1.067 98 F CA -0.215 57.862 58.000 0.129 0.000 0.969 98 F CB 2.389 41.475 39.000 0.143 0.000 1.332 98 F HN 0.951 nan 8.300 nan 0.000 0.490 99 G N 0.202 109.142 108.800 0.233 0.000 2.695 99 G HA2 0.652 4.612 3.960 -0.000 0.000 0.290 99 G HA3 0.652 4.612 3.960 -0.000 0.000 0.290 99 G C -2.620 172.124 174.900 -0.260 0.000 1.410 99 G CA -0.780 44.327 45.100 0.012 0.000 0.844 99 G HN 0.611 nan 8.290 nan 0.000 0.478 100 L N 0.037 121.003 121.223 -0.428 0.000 2.408 100 L HA 0.850 5.190 4.340 -0.000 0.000 0.268 100 L C -0.537 176.201 176.870 -0.219 0.000 0.986 100 L CA -0.187 54.401 54.840 -0.420 0.000 0.820 100 L CB 2.566 44.192 42.059 -0.722 0.000 1.303 100 L HN 0.567 nan 8.230 nan 0.000 0.411 101 T N 3.801 118.262 114.554 -0.155 0.000 2.881 101 T HA 0.749 5.099 4.350 -0.000 0.000 0.290 101 T C -0.719 173.921 174.700 -0.101 0.000 1.000 101 T CA -0.359 61.680 62.100 -0.102 0.000 0.978 101 T CB 1.644 70.471 68.868 -0.068 0.000 0.997 101 T HN 0.760 nan 8.240 nan 0.000 0.443 102 A N 2.910 125.674 122.820 -0.093 0.000 2.252 102 A HA 0.470 4.790 4.320 -0.000 0.000 0.309 102 A C 1.078 178.617 177.584 -0.075 0.000 1.285 102 A CA -0.675 51.302 52.037 -0.100 0.000 0.900 102 A CB 0.142 19.073 19.000 -0.115 0.000 1.157 102 A HN 0.819 nan 8.150 nan 0.000 0.536 103 N N 1.252 119.909 118.700 -0.072 0.000 2.290 103 N HA -0.059 4.681 4.740 -0.000 0.000 0.179 103 N C 1.088 176.568 175.510 -0.050 0.000 1.016 103 N CA 1.220 54.239 53.050 -0.053 0.000 0.871 103 N CB -0.205 38.254 38.487 -0.048 0.000 0.987 103 N HN 0.763 nan 8.380 nan 0.000 0.431 104 S N 1.308 116.969 115.700 -0.065 0.000 2.584 104 S HA 0.091 4.561 4.470 -0.000 0.000 0.270 104 S C -0.108 174.462 174.600 -0.049 0.000 1.346 104 S CA -0.754 57.411 58.200 -0.058 0.000 1.018 104 S CB 0.757 63.910 63.200 -0.077 0.000 0.899 104 S HN 0.011 nan 8.310 nan 0.000 0.542 105 D N 1.197 121.582 120.400 -0.026 0.000 2.449 105 D HA 0.080 4.720 4.640 -0.000 0.000 0.236 105 D C 1.363 177.658 176.300 -0.008 0.000 1.149 105 D CA 0.385 54.386 54.000 0.001 0.000 0.878 105 D CB 0.582 41.398 40.800 0.026 0.000 1.198 105 D HN 0.745 nan 8.370 nan 0.000 0.446 106 T N 1.016 115.582 114.554 0.022 0.000 2.915 106 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 106 T C 0.348 174.971 174.700 -0.128 0.000 1.071 106 T CA 1.042 63.119 62.100 -0.038 0.000 1.132 106 T CB -0.136 68.737 68.868 0.008 0.000 0.878 106 T HN 0.329 nan 8.240 nan 0.000 0.479 107 H N 0.886 119.946 119.070 -0.017 0.000 2.643 107 H HA 0.483 5.039 4.556 -0.000 0.000 0.259 107 H C -0.392 174.930 175.328 -0.009 0.000 1.298 107 H CA -0.523 55.522 56.048 -0.006 0.000 1.301 107 H CB 0.100 29.861 29.762 -0.001 0.000 1.422 107 H HN 0.254 nan 8.280 nan 0.000 0.521 108 L N 2.606 123.854 121.223 0.042 0.000 2.452 108 L HA 0.145 4.485 4.340 -0.000 0.000 0.267 108 L C 0.383 177.280 176.870 0.043 0.000 1.188 108 L CA -0.263 54.593 54.840 0.026 0.000 0.821 108 L CB 0.628 42.681 42.059 -0.010 0.000 1.102 108 L HN 0.378 nan 8.230 nan 0.000 0.470 109 L N 1.184 122.427 121.223 0.033 0.000 2.490 109 L HA 0.194 4.534 4.340 -0.000 0.000 0.245 109 L C 0.517 177.406 176.870 0.032 0.000 1.185 109 L CA -0.256 54.604 54.840 0.033 0.000 0.813 109 L CB 0.254 42.327 42.059 0.023 0.000 1.233 109 L HN 0.559 nan 8.230 nan 0.000 0.489 110 Q N 0.783 120.601 119.800 0.030 0.000 2.300 110 Q HA 0.237 4.577 4.340 -0.000 0.000 0.262 110 Q C 0.197 176.213 176.000 0.027 0.000 1.109 110 Q CA 0.514 56.335 55.803 0.030 0.000 0.905 110 Q CB 0.238 28.992 28.738 0.026 0.000 1.280 110 Q HN 0.775 nan 8.270 nan 0.000 0.426 111 G N 3.216 112.035 108.800 0.031 0.000 2.470 111 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.286 111 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.286 111 G C -0.385 174.529 174.900 0.022 0.000 1.115 111 G CA 0.298 45.415 45.100 0.028 0.000 1.122 111 G HN 0.629 nan 8.290 nan 0.000 0.522 112 Q N -0.892 118.921 119.800 0.021 0.000 3.321 112 Q HA 0.810 5.150 4.340 -0.000 0.000 0.257 112 Q C 0.425 176.429 176.000 0.007 0.000 1.041 112 Q CA -0.097 55.712 55.803 0.011 0.000 0.789 112 Q CB 1.428 30.169 28.738 0.005 0.000 2.366 112 Q HN 0.917 nan 8.270 nan 0.000 0.416 113 S N 0.368 116.063 115.700 -0.007 0.000 2.521 113 S HA 0.575 5.045 4.470 -0.000 0.000 0.295 113 S C -1.149 173.424 174.600 -0.045 0.000 1.098 113 S CA -0.804 57.386 58.200 -0.016 0.000 0.999 113 S CB 1.410 64.602 63.200 -0.013 0.000 1.034 113 S HN 0.461 nan 8.310 nan 0.000 0.483 114 L N 2.680 123.862 121.223 -0.068 0.000 2.275 114 L HA 0.656 4.996 4.340 -0.000 0.000 0.288 114 L C -0.564 176.238 176.870 -0.112 0.000 1.046 114 L CA 0.381 55.142 54.840 -0.131 0.000 0.805 114 L CB 1.436 43.356 42.059 -0.232 0.000 1.193 114 L HN 0.906 nan 8.230 nan 0.000 0.426 115 T N 6.489 120.975 114.554 -0.113 0.000 2.786 115 T HA 0.616 4.966 4.350 -0.000 0.000 0.283 115 T C -0.540 174.095 174.700 -0.108 0.000 0.992 115 T CA -0.295 61.751 62.100 -0.090 0.000 0.954 115 T CB 0.841 69.670 68.868 -0.065 0.000 0.934 115 T HN 0.437 nan 8.240 nan 0.000 0.440 116 L N 3.083 124.246 121.223 -0.100 0.000 2.441 116 L HA 0.498 4.838 4.340 -0.000 0.000 0.270 116 L C -0.291 176.530 176.870 -0.083 0.000 0.973 116 L CA -0.637 54.138 54.840 -0.108 0.000 0.842 116 L CB 2.169 44.151 42.059 -0.129 0.000 1.239 116 L HN 0.620 nan 8.230 nan 0.000 0.406 117 T N 3.994 118.501 114.554 -0.079 0.000 2.797 117 T HA 0.643 4.993 4.350 -0.000 0.000 0.279 117 T C -0.369 174.287 174.700 -0.073 0.000 0.991 117 T CA -0.504 61.560 62.100 -0.061 0.000 0.979 117 T CB 1.515 70.356 68.868 -0.045 0.000 0.943 117 T HN 0.139 nan 8.240 nan 0.000 0.444 118 L N 2.694 123.881 121.223 -0.060 0.000 2.309 118 L HA 0.495 4.835 4.340 -0.000 0.000 0.282 118 L C 0.455 177.325 176.870 0.000 0.000 1.036 118 L CA -0.736 54.068 54.840 -0.060 0.000 0.806 118 L CB 0.837 42.858 42.059 -0.064 0.000 1.220 118 L HN 0.497 nan 8.230 nan 0.000 0.429 119 E N 1.325 121.532 120.200 0.012 0.000 2.299 119 E HA 0.338 4.688 4.350 -0.000 0.000 0.272 119 E C -0.542 176.135 176.600 0.128 0.000 1.043 119 E CA 0.251 56.680 56.400 0.047 0.000 0.895 119 E CB 0.946 30.663 29.700 0.028 0.000 1.011 119 E HN 0.429 nan 8.360 nan 0.000 0.432 120 S N 3.704 119.471 115.700 0.113 0.000 2.521 120 S HA 0.612 5.082 4.470 -0.000 0.000 0.295 120 S C -2.549 172.088 174.600 0.062 0.000 1.098 120 S CA -1.834 56.463 58.200 0.163 0.000 0.999 120 S CB 0.797 64.113 63.200 0.194 0.000 1.034 120 S HN 0.199 nan 8.310 nan 0.000 0.483 121 P HA 0.330 nan 4.420 nan 0.000 0.272 121 P C -2.666 174.638 177.300 0.008 0.000 1.223 121 P CA -1.058 62.025 63.100 -0.028 0.000 0.784 121 P CB -0.236 31.405 31.700 -0.098 0.000 0.923 122 P HA 0.138 nan 4.420 nan 0.000 0.263 122 P C 0.358 177.666 177.300 0.013 0.000 1.195 122 P CA 1.085 64.190 63.100 0.009 0.000 0.762 122 P CB 0.031 31.732 31.700 0.001 0.000 0.799 123 G N 1.737 110.551 108.800 0.024 0.000 2.470 123 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.286 123 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.286 123 G C -0.173 174.753 174.900 0.044 0.000 1.115 123 G CA -0.327 44.789 45.100 0.027 0.000 1.122 123 G HN 0.534 nan 8.290 nan 0.000 0.522 124 S N -0.852 114.886 115.700 0.065 0.000 2.556 124 S HA 0.794 5.264 4.470 -0.000 0.000 0.271 124 S C -0.116 174.542 174.600 0.097 0.000 1.135 124 S CA -0.412 57.850 58.200 0.103 0.000 0.858 124 S CB 2.223 65.522 63.200 0.166 0.000 1.114 124 S HN 0.780 nan 8.310 nan 0.000 0.468 125 S N 2.833 118.593 115.700 0.100 0.000 2.269 125 S HA 0.441 4.911 4.470 -0.000 0.000 0.194 125 S C -2.628 172.002 174.600 0.051 0.000 1.547 125 S CA -0.917 57.322 58.200 0.064 0.000 1.186 125 S CB 0.394 63.622 63.200 0.046 0.000 1.069 125 S HN 0.394 nan 8.310 nan 0.000 0.473 126 P HA 0.469 nan 4.420 nan 0.000 0.274 126 P C -0.761 176.500 177.300 -0.065 0.000 1.237 126 P CA -0.484 62.580 63.100 -0.060 0.000 0.793 126 P CB 0.720 32.378 31.700 -0.070 0.000 0.977 127 S N 0.354 115.990 115.700 -0.108 0.000 2.736 127 S HA 0.434 4.904 4.470 -0.000 0.000 0.285 127 S C -0.827 173.725 174.600 -0.081 0.000 1.163 127 S CA -0.555 57.605 58.200 -0.068 0.000 1.025 127 S CB 0.912 64.086 63.200 -0.044 0.000 1.030 127 S HN 0.131 nan 8.310 nan 0.000 0.486 128 V N 3.353 123.235 119.914 -0.054 0.000 2.555 128 V HA 0.568 4.688 4.120 -0.000 0.000 0.302 128 V C -0.229 175.861 176.094 -0.008 0.000 1.038 128 V CA -0.657 61.621 62.300 -0.037 0.000 0.887 128 V CB 1.805 33.606 31.823 -0.038 0.000 0.991 128 V HN 0.841 nan 8.190 nan 0.000 0.434 129 Q N 2.979 122.784 119.800 0.008 0.000 2.394 129 Q HA 0.420 4.760 4.340 -0.000 0.000 0.261 129 Q C -1.096 174.930 176.000 0.044 0.000 1.023 129 Q CA -0.322 55.494 55.803 0.021 0.000 0.720 129 Q CB 1.466 30.212 28.738 0.014 0.000 1.241 129 Q HN 0.884 nan 8.270 nan 0.000 0.483 130 c N 2.167 120.804 118.600 0.061 0.000 2.345 130 c HA 0.664 5.234 4.570 -0.000 0.000 0.369 130 c C 0.141 174.286 174.090 0.091 0.000 1.273 130 c CA -0.445 55.944 56.329 0.100 0.000 2.310 130 c CB 1.055 43.649 42.510 0.140 0.000 2.219 130 c HN 0.855 nan 8.230 nan 0.000 0.587 131 R N 0.069 120.635 120.500 0.110 0.000 2.698 131 R HA 0.476 4.816 4.340 -0.000 0.000 0.275 131 R C -0.379 175.891 176.300 -0.050 0.000 1.001 131 R CA -0.088 56.030 56.100 0.030 0.000 0.896 131 R CB 1.895 32.195 30.300 0.001 0.000 1.218 131 R HN 0.963 nan 8.270 nan 0.000 0.462 132 S N 2.472 118.046 115.700 -0.210 0.000 2.655 132 S HA 0.319 4.789 4.470 -0.000 0.000 0.265 132 S C -1.875 172.356 174.600 -0.616 0.000 1.240 132 S CA -0.989 56.842 58.200 -0.615 0.000 0.986 132 S CB 1.286 64.222 63.200 -0.440 0.000 0.985 132 S HN 0.480 nan 8.310 nan 0.000 0.562 133 P HA -0.079 nan 4.420 nan 0.000 0.218 133 P C 1.258 178.380 177.300 -0.297 0.000 1.148 133 P CA 1.132 63.902 63.100 -0.550 0.000 0.822 133 P CB 0.108 31.466 31.700 -0.569 0.000 0.784 134 R N -2.256 118.085 120.500 -0.265 0.000 2.207 134 R HA 0.459 4.799 4.340 -0.000 0.000 0.184 134 R C 0.786 177.009 176.300 -0.129 0.000 1.280 134 R CA 0.705 56.709 56.100 -0.159 0.000 1.166 134 R CB -0.278 29.946 30.300 -0.126 0.000 1.116 134 R HN 0.006 nan 8.270 nan 0.000 0.494 135 G N 1.378 110.103 108.800 -0.126 0.000 2.460 135 G HA2 0.385 4.345 3.960 -0.000 0.000 0.299 135 G HA3 0.385 4.345 3.960 -0.000 0.000 0.299 135 G C -1.487 173.369 174.900 -0.074 0.000 1.592 135 G CA -0.418 44.629 45.100 -0.088 0.000 1.008 135 G HN 0.095 nan 8.290 nan 0.000 0.513 136 K N 1.174 121.530 120.400 -0.074 0.000 2.579 136 K HA 0.234 4.554 4.320 -0.000 0.000 0.257 136 K C -1.759 174.828 176.600 -0.022 0.000 0.950 136 K CA -0.847 55.415 56.287 -0.041 0.000 0.862 136 K CB 1.676 34.153 32.500 -0.039 0.000 1.317 136 K HN 0.388 nan 8.250 nan 0.000 0.436 137 N N 3.603 122.303 118.700 -0.001 0.000 2.438 137 N HA 0.465 5.205 4.740 -0.000 0.000 0.282 137 N C -1.181 174.348 175.510 0.032 0.000 1.037 137 N CA -0.376 52.682 53.050 0.013 0.000 0.942 137 N CB 0.739 39.231 38.487 0.007 0.000 1.136 137 N HN 0.421 nan 8.380 nan 0.000 0.481 138 I N 2.193 122.793 120.570 0.050 0.000 2.406 138 I HA 0.322 4.492 4.170 -0.000 0.000 0.290 138 I C -0.246 175.895 176.117 0.041 0.000 0.999 138 I CA -0.704 60.630 61.300 0.058 0.000 1.124 138 I CB 1.816 39.875 38.000 0.098 0.000 1.289 138 I HN 0.388 nan 8.210 nan 0.000 0.441 139 Q N 3.126 122.943 119.800 0.029 0.000 2.399 139 Q HA 0.876 5.216 4.340 -0.000 0.000 0.276 139 Q C -0.040 175.967 176.000 0.013 0.000 1.098 139 Q CA -0.587 55.227 55.803 0.018 0.000 0.827 139 Q CB 2.879 31.625 28.738 0.013 0.000 1.386 139 Q HN 0.849 nan 8.270 nan 0.000 0.443 140 G N -1.227 107.576 108.800 0.005 0.000 2.474 140 G HA2 0.550 4.510 3.960 -0.000 0.000 0.234 140 G HA3 0.550 4.510 3.960 -0.000 0.000 0.234 140 G C -0.563 174.334 174.900 -0.005 0.000 1.204 140 G CA 0.064 45.165 45.100 0.001 0.000 0.939 140 G HN 0.731 nan 8.290 nan 0.000 0.491 141 G N -0.628 108.167 108.800 -0.008 0.000 3.064 141 G HA2 0.379 4.339 3.960 -0.000 0.000 0.151 141 G HA3 0.379 4.339 3.960 -0.000 0.000 0.151 141 G C 1.093 175.986 174.900 -0.011 0.000 1.489 141 G CA 1.238 46.333 45.100 -0.009 0.000 1.066 141 G HN 0.745 nan 8.290 nan 0.000 0.740 142 K N 0.142 120.538 120.400 -0.005 0.000 2.031 142 K HA 0.160 4.480 4.320 -0.000 0.000 0.205 142 K C 0.638 177.232 176.600 -0.010 0.000 1.049 142 K CA 1.678 57.964 56.287 -0.002 0.000 0.939 142 K CB -0.298 32.204 32.500 0.003 0.000 0.717 142 K HN 0.369 nan 8.250 nan 0.000 0.438 143 T N -0.113 114.434 114.554 -0.012 0.000 2.881 143 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 143 T C -1.692 172.996 174.700 -0.020 0.000 1.000 143 T CA -0.878 61.210 62.100 -0.020 0.000 0.978 143 T CB 0.654 69.511 68.868 -0.019 0.000 0.997 143 T HN -0.029 nan 8.240 nan 0.000 0.443 144 L N 4.105 125.312 121.223 -0.027 0.000 2.298 144 L HA 0.682 5.022 4.340 -0.000 0.000 0.284 144 L C -0.248 176.604 176.870 -0.031 0.000 1.013 144 L CA -0.042 54.786 54.840 -0.021 0.000 0.824 144 L CB 1.877 43.927 42.059 -0.014 0.000 1.221 144 L HN 0.660 nan 8.230 nan 0.000 0.418 145 S N 1.818 117.506 115.700 -0.021 0.000 2.548 145 S HA 0.675 5.145 4.470 -0.000 0.000 0.276 145 S C -0.799 173.795 174.600 -0.011 0.000 1.129 145 S CA -0.660 57.522 58.200 -0.030 0.000 0.931 145 S CB 2.164 65.345 63.200 -0.032 0.000 1.068 145 S HN 0.146 nan 8.310 nan 0.000 0.480 146 V N 2.882 122.789 119.914 -0.012 0.000 2.394 146 V HA 0.324 4.444 4.120 -0.000 0.000 0.282 146 V C 0.800 176.900 176.094 0.009 0.000 1.031 146 V CA -0.266 62.045 62.300 0.018 0.000 0.881 146 V CB 1.392 33.249 31.823 0.058 0.000 0.982 146 V HN 0.982 nan 8.190 nan 0.000 0.451 147 S N 2.455 118.164 115.700 0.015 0.000 2.388 147 S HA 0.028 4.498 4.470 -0.000 0.000 0.223 147 S C 0.710 175.322 174.600 0.019 0.000 1.034 147 S CA 0.463 58.669 58.200 0.011 0.000 0.963 147 S CB 0.059 63.265 63.200 0.010 0.000 0.827 147 S HN 0.785 nan 8.310 nan 0.000 0.481 148 Q N 1.115 120.933 119.800 0.029 0.000 2.331 148 Q HA 0.577 4.917 4.340 -0.000 0.000 0.257 148 Q C -0.863 175.168 176.000 0.053 0.000 0.957 148 Q CA 0.196 56.019 55.803 0.034 0.000 0.923 148 Q CB 1.358 30.114 28.738 0.030 0.000 1.212 148 Q HN 0.333 nan 8.270 nan 0.000 0.443 149 L N 1.717 122.972 121.223 0.054 0.000 2.350 149 L HA 0.549 4.889 4.340 -0.000 0.000 0.260 149 L C 0.188 177.098 176.870 0.066 0.000 1.015 149 L CA -0.833 54.055 54.840 0.080 0.000 0.821 149 L CB 2.101 44.212 42.059 0.087 0.000 1.370 149 L HN 0.516 nan 8.230 nan 0.000 0.416 150 E N 1.075 121.321 120.200 0.077 0.000 2.393 150 E HA 0.254 4.604 4.350 -0.000 0.000 0.265 150 E C 0.050 176.690 176.600 0.065 0.000 0.941 150 E CA -0.791 55.643 56.400 0.057 0.000 0.801 150 E CB 2.157 31.881 29.700 0.040 0.000 1.313 150 E HN 0.366 nan 8.360 nan 0.000 0.435 151 L N 0.755 122.007 121.223 0.048 0.000 2.376 151 L HA -0.141 4.199 4.340 -0.000 0.000 0.219 151 L C 2.294 179.191 176.870 0.045 0.000 1.133 151 L CA 1.614 56.484 54.840 0.049 0.000 0.816 151 L CB -0.454 41.627 42.059 0.036 0.000 0.933 151 L HN 0.532 nan 8.230 nan 0.000 0.449 152 Q N -2.144 117.675 119.800 0.032 0.000 2.297 152 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 152 Q C 0.869 176.870 176.000 0.001 0.000 0.962 152 Q CA 1.452 57.262 55.803 0.010 0.000 0.879 152 Q CB -0.357 28.378 28.738 -0.005 0.000 0.947 152 Q HN 0.384 nan 8.270 nan 0.000 0.462 153 D N 1.672 122.095 120.400 0.038 0.000 2.323 153 D HA 0.000 4.640 4.640 -0.000 0.000 0.239 153 D C -0.346 176.048 176.300 0.157 0.000 1.129 153 D CA 0.327 54.350 54.000 0.038 0.000 0.865 153 D CB 0.216 41.117 40.800 0.168 0.000 0.913 153 D HN 0.345 nan 8.370 nan 0.000 0.517 154 S N 0.039 115.807 115.700 0.112 0.000 2.405 154 S HA 0.567 5.037 4.470 -0.000 0.000 0.291 154 S C 0.564 175.222 174.600 0.096 0.000 1.137 154 S CA -0.371 57.911 58.200 0.137 0.000 1.061 154 S CB 1.683 64.932 63.200 0.083 0.000 1.001 154 S HN 0.284 nan 8.310 nan 0.000 0.507 155 G N 2.272 111.168 108.800 0.160 0.000 2.455 155 G HA2 0.344 4.304 3.960 -0.000 0.000 0.223 155 G HA3 0.344 4.304 3.960 -0.000 0.000 0.223 155 G C -0.913 174.094 174.900 0.178 0.000 1.226 155 G CA -0.631 44.526 45.100 0.095 0.000 0.948 155 G HN 0.668 nan 8.290 nan 0.000 0.478 156 T N 0.625 115.228 114.554 0.082 0.000 2.897 156 T HA 0.519 4.869 4.350 -0.000 0.000 0.294 156 T C -0.985 173.771 174.700 0.093 0.000 1.004 156 T CA 0.450 62.630 62.100 0.132 0.000 1.106 156 T CB 0.929 69.833 68.868 0.059 0.000 0.949 156 T HN 0.390 nan 8.240 nan 0.000 0.520 157 W N 0.893 122.199 121.300 0.011 0.000 2.719 157 W HA 0.557 5.217 4.660 -0.000 0.000 0.352 157 W C -0.222 176.315 176.519 0.030 0.000 1.085 157 W CA -0.659 56.695 57.345 0.016 0.000 1.187 157 W CB 1.524 30.991 29.460 0.013 0.000 1.417 157 W HN 0.447 nan 8.180 nan 0.000 0.557 158 T N 1.801 116.500 114.554 0.240 0.000 2.949 158 T HA 0.469 4.819 4.350 -0.000 0.000 0.300 158 T C -1.251 173.558 174.700 0.182 0.000 0.988 158 T CA -0.498 61.703 62.100 0.167 0.000 0.993 158 T CB 0.616 69.527 68.868 0.072 0.000 0.984 158 T HN 0.313 nan 8.240 nan 0.000 0.442 159 c N 2.920 121.638 118.600 0.198 0.000 2.441 159 c HA 0.792 5.362 4.570 -0.000 0.000 0.318 159 c C 0.352 174.546 174.090 0.174 0.000 1.222 159 c CA -0.570 55.863 56.329 0.174 0.000 1.474 159 c CB 1.370 43.978 42.510 0.164 0.000 2.125 159 c HN 0.937 nan 8.230 nan 0.000 0.479 160 T N 2.659 117.281 114.554 0.113 0.000 2.807 160 T HA 0.573 4.923 4.350 -0.000 0.000 0.279 160 T C -0.510 174.225 174.700 0.059 0.000 0.993 160 T CA -0.399 61.753 62.100 0.088 0.000 0.970 160 T CB 1.358 70.253 68.868 0.044 0.000 0.950 160 T HN 0.417 nan 8.240 nan 0.000 0.441 161 V N 4.966 124.912 119.914 0.054 0.000 2.384 161 V HA 0.538 4.658 4.120 -0.000 0.000 0.287 161 V C -0.161 175.883 176.094 -0.083 0.000 1.020 161 V CA -1.001 61.273 62.300 -0.044 0.000 0.850 161 V CB 0.912 32.680 31.823 -0.091 0.000 0.987 161 V HN 0.781 nan 8.190 nan 0.000 0.436 162 L N 2.948 124.114 121.223 -0.096 0.000 2.329 162 L HA 0.988 5.328 4.340 -0.000 0.000 0.279 162 L C -0.616 176.203 176.870 -0.086 0.000 1.014 162 L CA -0.567 54.234 54.840 -0.065 0.000 0.814 162 L CB 1.598 43.640 42.059 -0.029 0.000 1.257 162 L HN 0.580 nan 8.230 nan 0.000 0.424 163 Q N 2.423 122.204 119.800 -0.032 0.000 2.281 163 Q HA 0.336 4.676 4.340 -0.000 0.000 0.263 163 Q C -0.653 175.385 176.000 0.064 0.000 0.989 163 Q CA -0.210 55.603 55.803 0.018 0.000 0.852 163 Q CB 1.328 30.106 28.738 0.067 0.000 1.337 163 Q HN 0.737 nan 8.270 nan 0.000 0.418 164 N N 3.529 122.263 118.700 0.057 0.000 2.714 164 N HA -0.234 4.506 4.740 -0.000 0.000 0.253 164 N C -0.834 174.703 175.510 0.046 0.000 1.024 164 N CA 1.379 54.462 53.050 0.056 0.000 0.726 164 N CB -0.277 38.255 38.487 0.075 0.000 0.908 164 N HN 0.830 nan 8.380 nan 0.000 0.542 165 Q N -3.026 116.793 119.800 0.032 0.000 2.452 165 Q HA -0.216 4.124 4.340 -0.000 0.000 0.248 165 Q C -0.702 175.315 176.000 0.028 0.000 0.874 165 Q CA 1.740 57.558 55.803 0.026 0.000 1.208 165 Q CB -0.723 28.030 28.738 0.025 0.000 1.569 165 Q HN 0.553 nan 8.270 nan 0.000 0.579 166 K N 0.565 120.986 120.400 0.036 0.000 2.324 166 K HA 0.568 4.888 4.320 -0.000 0.000 0.253 166 K C -0.802 175.816 176.600 0.031 0.000 0.932 166 K CA -0.728 55.582 56.287 0.039 0.000 0.799 166 K CB 1.409 33.946 32.500 0.060 0.000 1.154 166 K HN 0.165 nan 8.250 nan 0.000 0.425 167 K N 0.285 120.698 120.400 0.021 0.000 2.426 167 K HA 0.773 5.093 4.320 -0.000 0.000 0.251 167 K C -1.353 175.249 176.600 0.004 0.000 0.941 167 K CA -1.042 55.251 56.287 0.009 0.000 0.808 167 K CB 2.318 34.819 32.500 0.002 0.000 1.265 167 K HN 0.244 nan 8.250 nan 0.000 0.432 168 V N 1.593 121.506 119.914 -0.002 0.000 2.876 168 V HA 0.388 4.508 4.120 -0.000 0.000 0.312 168 V C -1.383 174.666 176.094 -0.074 0.000 1.085 168 V CA -0.475 61.794 62.300 -0.052 0.000 0.945 168 V CB 2.049 33.835 31.823 -0.062 0.000 1.017 168 V HN 1.016 nan 8.190 nan 0.000 0.428 169 E N 4.401 124.512 120.200 -0.149 0.000 2.221 169 E HA 0.508 4.858 4.350 -0.000 0.000 0.268 169 E C -1.804 174.635 176.600 -0.268 0.000 0.933 169 E CA -0.484 55.858 56.400 -0.097 0.000 0.809 169 E CB 2.412 32.093 29.700 -0.032 0.000 1.190 169 E HN 0.398 nan 8.360 nan 0.000 0.406 170 F N 0.295 120.269 119.950 0.040 0.000 2.546 170 F HA 0.449 4.976 4.527 -0.000 0.000 0.320 170 F C 0.342 176.177 175.800 0.059 0.000 1.076 170 F CA -0.814 57.213 58.000 0.045 0.000 0.928 170 F CB 2.353 41.379 39.000 0.042 0.000 1.189 170 F HN 0.161 nan 8.300 nan 0.000 0.465 171 K N 4.465 125.018 120.400 0.254 0.000 2.426 171 K HA 0.695 5.015 4.320 -0.000 0.000 0.254 171 K C -1.294 175.409 176.600 0.171 0.000 0.936 171 K CA -0.619 55.778 56.287 0.184 0.000 0.801 171 K CB 2.459 35.028 32.500 0.115 0.000 1.139 171 K HN 0.611 nan 8.250 nan 0.000 0.424 172 I N -1.030 119.643 120.570 0.171 0.000 2.647 172 I HA 0.441 4.611 4.170 -0.000 0.000 0.295 172 I C -0.911 175.283 176.117 0.128 0.000 1.078 172 I CA -0.991 60.370 61.300 0.103 0.000 1.048 172 I CB 2.377 40.386 38.000 0.016 0.000 1.239 172 I HN 0.279 nan 8.210 nan 0.000 0.421 173 D N 6.645 127.085 120.400 0.067 0.000 2.274 173 D HA 0.550 5.190 4.640 -0.000 0.000 0.239 173 D C -0.535 175.769 176.300 0.007 0.000 1.104 173 D CA 0.081 54.127 54.000 0.077 0.000 0.840 173 D CB 2.537 43.360 40.800 0.038 0.000 1.100 173 D HN 0.436 nan 8.370 nan 0.000 0.477 174 I N 2.514 123.129 120.570 0.074 0.000 2.436 174 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 174 I C 0.427 176.577 176.117 0.056 0.000 1.010 174 I CA -0.960 60.328 61.300 -0.019 0.000 1.098 174 I CB 1.833 39.735 38.000 -0.162 0.000 1.266 174 I HN 0.079 nan 8.210 nan 0.000 0.434 175 V N 0.000 119.886 119.914 -0.046 0.000 2.409 175 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 175 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 175 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 175 V HN 0.000 nan 8.190 nan 0.000 0.556