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 3g5x_1_A DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS MSVSLGDTVS ITcHSSQDIN SNIGWLQQKP GKSFKGLIYH DATA SEQUENCE GTNLDDEVPS RFSGSGSGAD YSLTISSLES EDFADYYcVQ YAQFPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.308 176.300 0.014 0.000 2.045 1 D CA 0.000 54.017 54.000 0.029 0.000 0.868 1 D CB 0.000 40.822 40.800 0.037 0.000 0.688 2 I N 1.347 121.917 120.570 -0.000 0.000 2.533 2 I HA 0.097 4.266 4.170 -0.001 0.000 0.284 2 I C 0.078 176.181 176.117 -0.022 0.000 1.109 2 I CA -0.312 60.971 61.300 -0.028 0.000 1.412 2 I CB 0.345 38.307 38.000 -0.064 0.000 1.396 2 I HN 0.205 nan 8.210 nan 0.000 0.543 3 L N 8.793 130.006 121.223 -0.017 0.000 2.275 3 L HA 0.434 4.774 4.340 -0.001 0.000 0.288 3 L C -0.455 176.409 176.870 -0.011 0.000 1.046 3 L CA -0.063 54.781 54.840 0.007 0.000 0.805 3 L CB 0.916 42.992 42.059 0.029 0.000 1.193 3 L HN 0.445 nan 8.230 nan 0.000 0.426 4 M N 4.561 124.165 119.600 0.008 0.000 2.101 4 M HA 0.367 4.846 4.480 -0.001 0.000 0.340 4 M C -0.421 175.917 176.300 0.064 0.000 1.057 4 M CA -0.133 55.166 55.300 -0.001 0.000 0.984 4 M CB 0.934 33.516 32.600 -0.030 0.000 1.560 4 M HN 0.558 nan 8.290 nan 0.000 0.435 5 T N 3.413 118.022 114.554 0.092 0.000 2.770 5 T HA 0.442 4.791 4.350 -0.001 0.000 0.283 5 T C -0.249 174.537 174.700 0.144 0.000 0.988 5 T CA -0.494 61.684 62.100 0.129 0.000 0.957 5 T CB 1.570 70.536 68.868 0.163 0.000 0.930 5 T HN 0.567 nan 8.240 nan 0.000 0.443 6 Q N 1.999 121.881 119.800 0.136 0.000 2.312 6 Q HA 0.629 4.968 4.340 -0.001 0.000 0.263 6 Q C -1.086 174.993 176.000 0.133 0.000 0.995 6 Q CA -0.573 55.327 55.803 0.161 0.000 0.853 6 Q CB 1.358 30.200 28.738 0.174 0.000 1.300 6 Q HN 0.618 nan 8.270 nan 0.000 0.448 7 S N 4.564 120.348 115.700 0.140 0.000 2.594 7 S HA 0.689 5.159 4.470 -0.001 0.000 0.296 7 S C -2.688 171.959 174.600 0.079 0.000 1.124 7 S CA -1.394 56.861 58.200 0.092 0.000 1.011 7 S CB 1.337 64.584 63.200 0.078 0.000 1.016 7 S HN 0.547 nan 8.310 nan 0.000 0.485 8 P HA 0.403 nan 4.420 nan 0.000 0.304 8 P C 0.345 177.670 177.300 0.041 0.000 1.310 8 P CA -0.587 62.535 63.100 0.038 0.000 0.796 8 P CB 0.790 32.502 31.700 0.020 0.000 1.297 9 S N -2.153 113.562 115.700 0.025 0.000 2.501 9 S HA 0.159 4.628 4.470 -0.001 0.000 0.220 9 S C 0.803 175.409 174.600 0.010 0.000 0.997 9 S CA 0.413 58.624 58.200 0.018 0.000 0.919 9 S CB -0.585 62.618 63.200 0.004 0.000 0.778 9 S HN 0.709 nan 8.310 nan 0.000 0.523 10 S N -0.100 115.607 115.700 0.012 0.000 2.596 10 S HA 0.729 5.199 4.470 -0.001 0.000 0.270 10 S C -1.344 173.278 174.600 0.037 0.000 1.155 10 S CA -0.869 57.346 58.200 0.025 0.000 0.827 10 S CB 1.686 64.886 63.200 -0.001 0.000 1.130 10 S HN 0.357 nan 8.310 nan 0.000 0.467 11 M N 2.195 121.838 119.600 0.070 0.000 2.322 11 M HA 0.444 4.923 4.480 -0.001 0.000 0.285 11 M C -1.678 174.707 176.300 0.142 0.000 1.119 11 M CA -0.190 55.157 55.300 0.077 0.000 0.953 11 M CB 2.254 34.881 32.600 0.045 0.000 1.701 11 M HN 0.702 nan 8.290 nan 0.000 0.479 12 S N 3.596 119.389 115.700 0.155 0.000 2.438 12 S HA 0.784 5.253 4.470 -0.001 0.000 0.316 12 S C -0.855 173.863 174.600 0.198 0.000 1.084 12 S CA -0.623 57.717 58.200 0.234 0.000 1.107 12 S CB 0.773 64.153 63.200 0.300 0.000 0.981 12 S HN 0.514 nan 8.310 nan 0.000 0.466 13 V N 1.217 121.284 119.914 0.255 0.000 3.181 13 V HA 0.816 4.935 4.120 -0.001 0.000 0.308 13 V C -0.344 175.926 176.094 0.292 0.000 1.214 13 V CA -0.914 61.498 62.300 0.187 0.000 1.053 13 V CB 1.886 33.746 31.823 0.062 0.000 1.069 13 V HN 0.589 nan 8.190 nan 0.000 0.441 14 S N 0.865 116.676 115.700 0.185 0.000 2.566 14 S HA 0.765 5.235 4.470 -0.001 0.000 0.298 14 S C -0.431 174.274 174.600 0.174 0.000 1.083 14 S CA -0.762 57.566 58.200 0.214 0.000 0.978 14 S CB 1.560 64.819 63.200 0.099 0.000 1.073 14 S HN 0.740 nan 8.310 nan 0.000 0.491 15 L N 2.050 123.406 121.223 0.221 0.000 2.559 15 L HA 0.250 4.589 4.340 -0.001 0.000 0.282 15 L C 1.602 178.493 176.870 0.034 0.000 1.232 15 L CA 1.017 55.929 54.840 0.120 0.000 0.885 15 L CB -0.387 41.750 42.059 0.130 0.000 1.131 15 L HN 1.108 nan 8.230 nan 0.000 0.498 16 G N 1.103 109.894 108.800 -0.016 0.000 2.268 16 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.240 16 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.240 16 G C 0.181 175.045 174.900 -0.060 0.000 1.010 16 G CA -0.019 45.060 45.100 -0.035 0.000 0.618 16 G HN 0.619 nan 8.290 nan 0.000 0.516 17 D N 1.107 121.468 120.400 -0.064 0.000 2.361 17 D HA 0.507 5.146 4.640 -0.001 0.000 0.239 17 D C 0.643 176.867 176.300 -0.126 0.000 1.200 17 D CA 0.722 54.676 54.000 -0.077 0.000 0.915 17 D CB 0.684 41.448 40.800 -0.061 0.000 1.170 17 D HN 0.112 nan 8.370 nan 0.000 0.444 18 T N 0.236 114.717 114.554 -0.122 0.000 2.829 18 T HA 0.506 4.855 4.350 -0.001 0.000 0.282 18 T C -0.162 174.438 174.700 -0.166 0.000 0.990 18 T CA -0.685 61.320 62.100 -0.158 0.000 1.028 18 T CB 1.130 69.919 68.868 -0.132 0.000 0.951 18 T HN 0.236 nan 8.240 nan 0.000 0.460 19 V N 0.571 120.351 119.914 -0.224 0.000 2.914 19 V HA 0.965 5.084 4.120 -0.001 0.000 0.314 19 V C -0.648 175.299 176.094 -0.243 0.000 1.084 19 V CA -0.642 61.526 62.300 -0.220 0.000 0.963 19 V CB 2.276 33.948 31.823 -0.252 0.000 1.025 19 V HN 0.779 nan 8.190 nan 0.000 0.432 20 S N 3.559 119.139 115.700 -0.201 0.000 2.619 20 S HA 0.805 5.274 4.470 -0.001 0.000 0.280 20 S C -1.149 173.349 174.600 -0.169 0.000 1.150 20 S CA -0.561 57.522 58.200 -0.195 0.000 0.978 20 S CB 0.909 64.028 63.200 -0.134 0.000 1.041 20 S HN 0.809 nan 8.310 nan 0.000 0.485 21 I N 3.497 123.935 120.570 -0.219 0.000 2.608 21 I HA 0.515 4.685 4.170 -0.001 0.000 0.295 21 I C 0.002 176.099 176.117 -0.034 0.000 1.049 21 I CA -0.582 60.639 61.300 -0.131 0.000 1.063 21 I CB 2.648 40.531 38.000 -0.194 0.000 1.248 21 I HN 0.705 nan 8.210 nan 0.000 0.424 22 T N 1.415 116.064 114.554 0.158 0.000 2.916 22 T HA 0.624 4.974 4.350 -0.001 0.000 0.292 22 T C -1.079 173.863 174.700 0.403 0.000 1.055 22 T CA -0.726 61.545 62.100 0.284 0.000 1.009 22 T CB 1.846 70.807 68.868 0.156 0.000 1.118 22 T HN 0.640 nan 8.240 nan 0.000 0.497 23 c N 2.027 120.881 118.600 0.424 0.000 2.482 23 c HA 0.731 5.300 4.570 -0.001 0.000 0.317 23 c C -1.120 173.135 174.090 0.275 0.000 1.197 23 c CA -0.469 56.036 56.329 0.294 0.000 1.432 23 c CB 0.176 42.764 42.510 0.130 0.000 2.062 23 c HN 1.155 nan 8.230 nan 0.000 0.471 24 H N 2.513 121.651 119.070 0.113 0.000 2.511 24 H HA 0.616 5.171 4.556 -0.001 0.000 0.328 24 H C 0.075 175.437 175.328 0.057 0.000 1.044 24 H CA 0.152 56.253 56.048 0.088 0.000 1.212 24 H CB 1.455 31.254 29.762 0.062 0.000 1.428 24 H HN 0.736 nan 8.280 nan 0.000 0.483 25 S N 2.343 117.748 115.700 -0.492 0.000 2.617 25 S HA 0.174 4.643 4.470 -0.001 0.000 0.283 25 S C 0.985 175.256 174.600 -0.548 0.000 1.189 25 S CA -0.246 57.721 58.200 -0.389 0.000 1.036 25 S CB 1.374 64.439 63.200 -0.225 0.000 1.014 25 S HN 0.710 nan 8.310 nan 0.000 0.522 26 S N 0.247 115.807 115.700 -0.234 0.000 2.660 26 S HA 0.131 4.601 4.470 -0.001 0.000 0.228 26 S C 0.316 174.873 174.600 -0.071 0.000 0.966 26 S CA -0.047 58.092 58.200 -0.102 0.000 0.940 26 S CB -0.616 62.572 63.200 -0.020 0.000 0.773 26 S HN 0.821 nan 8.310 nan 0.000 0.535 27 Q N -0.255 119.478 119.800 -0.111 0.000 2.578 27 Q HA 0.282 4.621 4.340 -0.001 0.000 0.284 27 Q C -2.180 173.780 176.000 -0.067 0.000 0.960 27 Q CA -0.788 54.979 55.803 -0.060 0.000 0.809 27 Q CB 1.329 30.037 28.738 -0.049 0.000 1.462 27 Q HN 0.138 nan 8.270 nan 0.000 0.392 28 D N 1.839 122.220 120.400 -0.032 0.000 2.424 28 D HA 0.179 4.818 4.640 -0.001 0.000 0.244 28 D C 0.576 176.859 176.300 -0.028 0.000 1.134 28 D CA 0.437 54.431 54.000 -0.010 0.000 0.881 28 D CB 0.652 41.452 40.800 0.000 0.000 1.191 28 D HN 0.505 nan 8.370 nan 0.000 0.445 29 I N -1.030 119.530 120.570 -0.016 0.000 4.240 29 I HA 0.269 4.439 4.170 -0.001 0.000 0.331 29 I C 0.293 176.350 176.117 -0.100 0.000 1.381 29 I CA -0.415 60.820 61.300 -0.109 0.000 1.136 29 I CB -0.048 37.809 38.000 -0.239 0.000 1.137 29 I HN 0.122 nan 8.210 nan 0.000 0.411 30 N N 2.255 120.961 118.700 0.011 0.000 2.714 30 N HA -0.277 4.462 4.740 -0.001 0.000 0.252 30 N C 0.436 175.925 175.510 -0.036 0.000 1.014 30 N CA 1.009 54.068 53.050 0.013 0.000 0.735 30 N CB -1.171 37.317 38.487 0.001 0.000 0.924 30 N HN 0.587 nan 8.380 nan 0.000 0.540 31 S N -2.074 113.609 115.700 -0.028 0.000 3.127 31 S HA -0.275 4.194 4.470 -0.001 0.000 0.281 31 S C -0.140 174.257 174.600 -0.339 0.000 1.293 31 S CA 1.038 59.114 58.200 -0.206 0.000 1.156 31 S CB -1.582 61.450 63.200 -0.281 0.000 1.389 31 S HN 0.804 nan 8.310 nan 0.000 0.672 32 N N 1.212 119.651 118.700 -0.436 0.000 3.124 32 N HA 0.550 5.289 4.740 -0.001 0.000 0.284 32 N C -0.479 174.277 175.510 -1.257 0.000 1.209 32 N CA 0.148 52.699 53.050 -0.831 0.000 1.149 32 N CB 0.458 38.528 38.487 -0.695 0.000 1.434 32 N HN 0.564 nan 8.380 nan 0.000 0.529 33 I N -0.271 119.712 120.570 -0.978 0.000 2.722 33 I HA 0.655 4.825 4.170 -0.001 0.000 0.295 33 I C -0.518 175.363 176.117 -0.393 0.000 1.161 33 I CA -0.711 60.112 61.300 -0.794 0.000 1.032 33 I CB 1.604 39.060 38.000 -0.908 0.000 1.244 33 I HN 0.287 nan 8.210 nan 0.000 0.421 34 G N 4.580 113.231 108.800 -0.248 0.000 2.685 34 G HA2 0.626 4.586 3.960 -0.001 0.000 0.298 34 G HA3 0.626 4.586 3.960 -0.001 0.000 0.298 34 G C -2.489 172.286 174.900 -0.208 0.000 1.277 34 G CA -0.605 44.474 45.100 -0.034 0.000 0.986 34 G HN 0.614 nan 8.290 nan 0.000 0.487 35 W N -0.406 120.984 121.300 0.150 0.000 2.785 35 W HA 0.688 5.348 4.660 -0.001 0.000 0.333 35 W C -0.551 176.115 176.519 0.245 0.000 1.062 35 W CA -0.613 56.856 57.345 0.206 0.000 1.233 35 W CB 2.162 31.741 29.460 0.199 0.000 1.413 35 W HN 0.214 nan 8.180 nan 0.000 0.489 36 L N 2.200 123.775 121.223 0.587 0.000 2.370 36 L HA 0.557 4.896 4.340 -0.001 0.000 0.266 36 L C -0.393 176.765 176.870 0.481 0.000 1.002 36 L CA -1.212 53.929 54.840 0.501 0.000 0.818 36 L CB 2.104 44.488 42.059 0.542 0.000 1.325 36 L HN 0.360 nan 8.230 nan 0.000 0.418 37 Q N 2.524 122.483 119.800 0.266 0.000 2.331 37 Q HA 0.347 4.686 4.340 -0.001 0.000 0.267 37 Q C -1.374 174.532 176.000 -0.157 0.000 1.006 37 Q CA -0.596 55.153 55.803 -0.090 0.000 0.818 37 Q CB 2.268 30.941 28.738 -0.109 0.000 1.276 37 Q HN 0.628 nan 8.270 nan 0.000 0.450 38 Q N 4.367 123.963 119.800 -0.340 0.000 2.381 38 Q HA 0.303 4.643 4.340 -0.001 0.000 0.263 38 Q C -1.050 174.756 176.000 -0.323 0.000 1.030 38 Q CA -0.521 54.953 55.803 -0.547 0.000 0.772 38 Q CB 1.105 29.326 28.738 -0.863 0.000 1.232 38 Q HN 0.468 nan 8.270 nan 0.000 0.476 39 K N 3.643 123.906 120.400 -0.228 0.000 2.276 39 K HA 0.244 4.564 4.320 -0.001 0.000 0.259 39 K C -2.264 174.275 176.600 -0.100 0.000 1.001 39 K CA -1.452 54.764 56.287 -0.118 0.000 0.927 39 K CB 0.396 32.863 32.500 -0.054 0.000 0.969 39 K HN 0.514 nan 8.250 nan 0.000 0.490 40 P HA -0.001 nan 4.420 nan 0.000 0.276 40 P C 0.503 177.788 177.300 -0.025 0.000 1.235 40 P CA 0.375 63.461 63.100 -0.023 0.000 0.772 40 P CB 0.879 32.584 31.700 0.009 0.000 0.871 41 G N 2.143 110.928 108.800 -0.025 0.000 2.267 41 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.257 41 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.257 41 G C 0.418 175.297 174.900 -0.035 0.000 0.998 41 G CA 0.543 45.631 45.100 -0.020 0.000 0.620 41 G HN 0.570 nan 8.290 nan 0.000 0.529 42 K N 0.356 120.716 120.400 -0.067 0.000 2.502 42 K HA 0.836 5.155 4.320 -0.001 0.000 0.252 42 K C 0.858 177.390 176.600 -0.113 0.000 1.043 42 K CA 0.010 56.253 56.287 -0.073 0.000 0.999 42 K CB 0.871 33.330 32.500 -0.069 0.000 1.343 42 K HN 0.182 nan 8.250 nan 0.000 0.513 43 S N -0.964 114.691 115.700 -0.075 0.000 2.690 43 S HA 0.554 5.024 4.470 -0.001 0.000 0.285 43 S C -0.651 173.871 174.600 -0.130 0.000 1.135 43 S CA -0.599 57.587 58.200 -0.022 0.000 1.020 43 S CB 0.081 63.323 63.200 0.070 0.000 1.159 43 S HN 0.228 nan 8.310 nan 0.000 0.534 44 F N 1.431 121.379 119.950 -0.003 0.000 2.378 44 F HA 0.558 5.084 4.527 -0.001 0.000 0.325 44 F C 0.529 176.335 175.800 0.011 0.000 1.097 44 F CA -0.326 57.678 58.000 0.007 0.000 1.079 44 F CB 1.038 40.040 39.000 0.003 0.000 1.240 44 F HN 0.369 nan 8.300 nan 0.000 0.519 45 K N 0.638 121.155 120.400 0.195 0.000 2.482 45 K HA 0.586 4.905 4.320 -0.001 0.000 0.251 45 K C -0.547 176.139 176.600 0.144 0.000 0.936 45 K CA -0.688 55.668 56.287 0.116 0.000 0.791 45 K CB 1.670 34.189 32.500 0.032 0.000 1.213 45 K HN 0.797 nan 8.250 nan 0.000 0.428 46 G N 3.952 112.823 108.800 0.119 0.000 2.364 46 G HA2 0.255 4.215 3.960 -0.001 0.000 0.267 46 G HA3 0.255 4.215 3.960 -0.001 0.000 0.267 46 G C 0.361 175.324 174.900 0.105 0.000 1.233 46 G CA -0.443 44.736 45.100 0.132 0.000 0.885 46 G HN 0.651 nan 8.290 nan 0.000 0.490 47 L N 2.226 123.540 121.223 0.151 0.000 2.347 47 L HA 0.388 4.727 4.340 -0.001 0.000 0.196 47 L C 0.387 177.349 176.870 0.153 0.000 1.072 47 L CA 0.475 55.357 54.840 0.070 0.000 0.817 47 L CB 0.092 42.190 42.059 0.065 0.000 1.029 47 L HN 0.320 nan 8.230 nan 0.000 0.478 48 I N -0.418 120.314 120.570 0.270 0.000 2.656 48 I HA 0.264 4.433 4.170 -0.001 0.000 0.292 48 I C -1.275 175.038 176.117 0.327 0.000 1.144 48 I CA -0.563 60.901 61.300 0.273 0.000 1.038 48 I CB 2.018 40.236 38.000 0.362 0.000 1.244 48 I HN 0.008 nan 8.210 nan 0.000 0.420 49 Y N 2.865 123.268 120.300 0.172 0.000 2.570 49 Y HA 0.604 5.153 4.550 -0.001 0.000 0.345 49 Y C 0.524 176.571 175.900 0.244 0.000 1.014 49 Y CA -1.293 56.917 58.100 0.183 0.000 1.063 49 Y CB 0.709 39.231 38.460 0.102 0.000 1.272 49 Y HN 0.691 nan 8.280 nan 0.000 0.477 50 H N 1.266 120.417 119.070 0.135 0.000 2.791 50 H HA -0.135 4.420 4.556 -0.001 0.000 0.302 50 H C 1.249 176.538 175.328 -0.065 0.000 1.198 50 H CA 1.404 57.449 56.048 -0.006 0.000 1.145 50 H CB -1.066 28.696 29.762 -0.000 0.000 1.385 50 H HN 1.653 nan 8.280 nan 0.000 0.409 51 G N -1.835 106.953 108.800 -0.020 0.000 2.435 51 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.245 51 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.245 51 G C 1.207 176.189 174.900 0.137 0.000 1.073 51 G CA 1.391 46.525 45.100 0.056 0.000 0.638 51 G HN 1.049 nan 8.290 nan 0.000 0.521 52 T N -0.267 114.301 114.554 0.023 0.000 3.073 52 T HA 0.233 4.583 4.350 -0.001 0.000 0.264 52 T C 0.120 174.776 174.700 -0.073 0.000 0.893 52 T CA 0.693 62.793 62.100 0.000 0.000 0.863 52 T CB -0.071 68.789 68.868 -0.013 0.000 1.247 52 T HN 0.301 nan 8.240 nan 0.000 0.546 53 N N 2.402 120.965 118.700 -0.229 0.000 2.444 53 N HA 0.395 5.134 4.740 -0.001 0.000 0.271 53 N C -0.779 174.566 175.510 -0.275 0.000 1.069 53 N CA -0.259 52.553 53.050 -0.396 0.000 0.965 53 N CB 1.238 39.150 38.487 -0.957 0.000 1.092 53 N HN 0.224 nan 8.380 nan 0.000 0.476 54 L N 2.110 123.303 121.223 -0.050 0.000 2.397 54 L HA 0.125 4.464 4.340 -0.001 0.000 0.271 54 L C 1.162 178.161 176.870 0.214 0.000 1.148 54 L CA 0.285 55.173 54.840 0.080 0.000 0.825 54 L CB 0.302 42.407 42.059 0.077 0.000 1.117 54 L HN 0.367 nan 8.230 nan 0.000 0.456 55 D N 1.226 121.766 120.400 0.234 0.000 2.384 55 D HA 0.038 4.677 4.640 -0.001 0.000 0.244 55 D C -0.561 175.809 176.300 0.117 0.000 1.251 55 D CA -0.309 53.820 54.000 0.215 0.000 0.961 55 D CB 0.692 41.576 40.800 0.141 0.000 1.116 55 D HN 0.449 nan 8.370 nan 0.000 0.484 56 D N 0.392 120.839 120.400 0.078 0.000 2.399 56 D HA 0.047 4.686 4.640 -0.001 0.000 0.241 56 D C 0.478 176.799 176.300 0.035 0.000 1.133 56 D CA 0.476 54.506 54.000 0.051 0.000 0.890 56 D CB 0.599 41.418 40.800 0.031 0.000 1.201 56 D HN 0.353 nan 8.370 nan 0.000 0.432 57 E N -1.151 119.067 120.200 0.031 0.000 2.868 57 E HA -0.151 4.198 4.350 -0.001 0.000 0.278 57 E C -1.196 175.410 176.600 0.010 0.000 1.009 57 E CA 0.307 56.720 56.400 0.022 0.000 0.856 57 E CB -0.748 28.961 29.700 0.014 0.000 1.428 57 E HN 0.123 nan 8.360 nan 0.000 0.423 58 V N 0.953 120.876 119.914 0.015 0.000 2.384 58 V HA 0.426 4.545 4.120 -0.001 0.000 0.287 58 V C -1.837 174.296 176.094 0.066 0.000 1.020 58 V CA -1.609 60.678 62.300 -0.021 0.000 0.850 58 V CB 1.491 33.275 31.823 -0.065 0.000 0.987 58 V HN 0.009 nan 8.190 nan 0.000 0.436 59 P HA 0.141 nan 4.420 nan 0.000 0.272 59 P C 0.782 178.220 177.300 0.230 0.000 1.223 59 P CA -0.224 62.987 63.100 0.184 0.000 0.784 59 P CB 0.574 32.412 31.700 0.229 0.000 0.923 60 S N 1.042 116.824 115.700 0.136 0.000 2.607 60 S HA -0.079 4.390 4.470 -0.001 0.000 0.224 60 S C 1.269 175.907 174.600 0.063 0.000 0.969 60 S CA -0.057 58.201 58.200 0.097 0.000 0.927 60 S CB -0.709 62.523 63.200 0.053 0.000 0.772 60 S HN 0.527 nan 8.310 nan 0.000 0.533 61 R N -0.325 120.204 120.500 0.048 0.000 2.307 61 R HA 0.220 4.559 4.340 -0.001 0.000 0.199 61 R C -0.515 175.641 176.300 -0.240 0.000 1.000 61 R CA 0.115 56.154 56.100 -0.101 0.000 1.023 61 R CB -0.516 29.686 30.300 -0.164 0.000 0.908 61 R HN 0.380 nan 8.270 nan 0.000 0.473 62 F N 2.095 122.012 119.950 -0.055 0.000 2.404 62 F HA 0.305 4.832 4.527 -0.001 0.000 0.345 62 F C 0.409 176.166 175.800 -0.072 0.000 1.110 62 F CA -0.147 57.808 58.000 -0.074 0.000 1.130 62 F CB 1.576 40.561 39.000 -0.025 0.000 1.129 62 F HN 0.084 nan 8.300 nan 0.000 0.500 63 S N 1.380 117.100 115.700 0.032 0.000 2.550 63 S HA 0.922 5.391 4.470 -0.001 0.000 0.270 63 S C -0.748 173.812 174.600 -0.066 0.000 1.145 63 S CA -0.796 57.401 58.200 -0.005 0.000 0.852 63 S CB 1.670 64.850 63.200 -0.034 0.000 1.119 63 S HN 0.943 nan 8.310 nan 0.000 0.465 64 G N 0.104 108.887 108.800 -0.030 0.000 2.725 64 G HA2 0.871 4.831 3.960 -0.001 0.000 0.288 64 G HA3 0.871 4.831 3.960 -0.001 0.000 0.288 64 G C -0.960 173.965 174.900 0.042 0.000 1.399 64 G CA -0.425 44.662 45.100 -0.022 0.000 0.859 64 G HN 1.956 nan 8.290 nan 0.000 0.479 65 S N -1.803 113.956 115.700 0.098 0.000 2.614 65 S HA 0.865 5.334 4.470 -0.001 0.000 0.280 65 S C -0.292 174.377 174.600 0.115 0.000 1.111 65 S CA 0.103 58.355 58.200 0.087 0.000 0.847 65 S CB 1.389 64.596 63.200 0.011 0.000 1.079 65 S HN 2.428 nan 8.310 nan 0.000 0.452 66 G N 0.387 109.212 108.800 0.042 0.000 2.428 66 G HA2 0.851 4.810 3.960 -0.001 0.000 0.305 66 G HA3 0.851 4.810 3.960 -0.001 0.000 0.305 66 G C -0.924 173.745 174.900 -0.385 0.000 1.260 66 G CA 0.135 45.063 45.100 -0.286 0.000 0.853 66 G HN 2.269 nan 8.290 nan 0.000 0.480 67 S N -2.269 112.972 115.700 -0.765 0.000 2.611 67 S HA 0.755 5.225 4.470 -0.001 0.000 0.270 67 S C 0.766 175.119 174.600 -0.413 0.000 1.131 67 S CA 0.582 58.553 58.200 -0.382 0.000 0.826 67 S CB 1.082 64.171 63.200 -0.184 0.000 1.095 67 S HN 2.856 nan 8.310 nan 0.000 0.461 68 G N 1.742 110.477 108.800 -0.109 0.000 2.596 68 G HA2 0.035 3.995 3.960 -0.001 0.000 0.304 68 G HA3 0.035 3.995 3.960 -0.001 0.000 0.304 68 G C 0.829 175.757 174.900 0.046 0.000 1.189 68 G CA 1.027 46.103 45.100 -0.040 0.000 0.986 68 G HN 2.218 nan 8.290 nan 0.000 0.548 69 A N 0.047 122.866 122.820 -0.003 0.000 2.465 69 A HA 0.546 4.865 4.320 -0.001 0.000 0.255 69 A C 0.289 177.917 177.584 0.074 0.000 1.274 69 A CA 1.029 53.083 52.037 0.029 0.000 0.920 69 A CB 0.215 19.179 19.000 -0.060 0.000 1.033 69 A HN 0.531 nan 8.150 nan 0.000 0.516 70 D N -0.974 119.346 120.400 -0.133 0.000 2.970 70 D HA 0.507 5.146 4.640 -0.001 0.000 0.230 70 D C -1.834 174.183 176.300 -0.472 0.000 1.276 70 D CA 0.106 54.063 54.000 -0.073 0.000 0.910 70 D CB 1.566 42.359 40.800 -0.011 0.000 1.590 70 D HN 0.179 nan 8.370 nan 0.000 0.551 71 Y N -0.011 120.365 120.300 0.127 0.000 2.581 71 Y HA 0.377 4.926 4.550 -0.001 0.000 0.337 71 Y C 0.143 176.216 175.900 0.289 0.000 1.108 71 Y CA -0.728 57.479 58.100 0.180 0.000 1.033 71 Y CB 2.175 40.746 38.460 0.185 0.000 1.318 71 Y HN 0.308 nan 8.280 nan 0.000 0.459 72 S N 1.417 117.325 115.700 0.347 0.000 2.667 72 S HA 0.859 5.329 4.470 -0.001 0.000 0.292 72 S C -1.978 172.521 174.600 -0.169 0.000 1.126 72 S CA -0.808 57.477 58.200 0.143 0.000 0.881 72 S CB 2.244 65.447 63.200 0.005 0.000 1.132 72 S HN 0.677 nan 8.310 nan 0.000 0.492 73 L N 1.067 121.886 121.223 -0.673 0.000 2.362 73 L HA 0.760 5.099 4.340 -0.001 0.000 0.275 73 L C -0.867 175.709 176.870 -0.491 0.000 0.998 73 L CA 0.168 54.496 54.840 -0.853 0.000 0.820 73 L CB 2.021 43.171 42.059 -1.516 0.000 1.270 73 L HN 0.897 nan 8.230 nan 0.000 0.415 74 T N 6.346 120.693 114.554 -0.346 0.000 2.797 74 T HA 0.656 5.005 4.350 -0.001 0.000 0.279 74 T C -0.381 174.106 174.700 -0.356 0.000 0.991 74 T CA -0.103 61.818 62.100 -0.297 0.000 0.979 74 T CB 0.879 69.625 68.868 -0.204 0.000 0.943 74 T HN 0.449 nan 8.240 nan 0.000 0.444 75 I N 3.082 123.391 120.570 -0.435 0.000 2.418 75 I HA 0.413 4.582 4.170 -0.001 0.000 0.287 75 I C 0.318 176.174 176.117 -0.435 0.000 1.008 75 I CA -0.785 60.151 61.300 -0.607 0.000 1.104 75 I CB 1.793 39.325 38.000 -0.779 0.000 1.264 75 I HN 0.619 nan 8.210 nan 0.000 0.438 76 S N 3.065 118.542 115.700 -0.371 0.000 2.549 76 S HA 0.542 5.011 4.470 -0.001 0.000 0.297 76 S C 0.082 174.549 174.600 -0.222 0.000 1.115 76 S CA -0.527 57.525 58.200 -0.246 0.000 1.059 76 S CB 1.653 64.747 63.200 -0.177 0.000 1.046 76 S HN 0.645 nan 8.310 nan 0.000 0.506 77 S N 0.938 116.540 115.700 -0.163 0.000 3.341 77 S HA -0.153 4.316 4.470 -0.001 0.000 0.414 77 S C -0.198 174.308 174.600 -0.157 0.000 0.869 77 S CA 0.002 58.126 58.200 -0.127 0.000 1.349 77 S CB -1.647 61.499 63.200 -0.090 0.000 0.938 77 S HN 0.956 nan 8.310 nan 0.000 0.615 78 L N 2.518 123.631 121.223 -0.183 0.000 2.499 78 L HA 0.225 4.564 4.340 -0.001 0.000 0.273 78 L C 0.684 177.479 176.870 -0.125 0.000 1.195 78 L CA 1.193 55.893 54.840 -0.233 0.000 0.882 78 L CB 0.434 42.298 42.059 -0.325 0.000 1.133 78 L HN 0.518 nan 8.230 nan 0.000 0.483 79 E N 1.604 121.749 120.200 -0.092 0.000 2.222 79 E HA 0.216 4.565 4.350 -0.001 0.000 0.267 79 E C 0.770 177.434 176.600 0.106 0.000 0.963 79 E CA 0.192 56.606 56.400 0.023 0.000 0.837 79 E CB 1.494 31.219 29.700 0.041 0.000 1.183 79 E HN 0.720 nan 8.360 nan 0.000 0.403 80 S N 1.642 117.462 115.700 0.200 0.000 2.387 80 S HA -0.255 4.215 4.470 -0.001 0.000 0.230 80 S C 1.281 176.071 174.600 0.317 0.000 1.035 80 S CA 1.904 60.304 58.200 0.333 0.000 1.014 80 S CB -0.415 62.897 63.200 0.186 0.000 0.836 80 S HN 0.565 nan 8.310 nan 0.000 0.466 81 E N 1.171 121.488 120.200 0.194 0.000 2.409 81 E HA -0.017 4.332 4.350 -0.001 0.000 0.198 81 E C 1.086 177.803 176.600 0.196 0.000 1.024 81 E CA 0.988 57.490 56.400 0.170 0.000 0.861 81 E CB -0.233 29.547 29.700 0.133 0.000 0.788 81 E HN 0.555 nan 8.360 nan 0.000 0.521 82 D N 0.190 120.697 120.400 0.177 0.000 2.333 82 D HA -0.004 4.636 4.640 -0.001 0.000 0.208 82 D C -0.297 176.091 176.300 0.148 0.000 0.984 82 D CA 0.213 54.319 54.000 0.176 0.000 0.873 82 D CB -0.029 40.757 40.800 -0.023 0.000 0.935 82 D HN 0.120 nan 8.370 nan 0.000 0.521 83 F N 1.406 121.455 119.950 0.165 0.000 2.506 83 F HA 0.334 4.860 4.527 -0.001 0.000 0.369 83 F C 0.950 176.805 175.800 0.092 0.000 1.114 83 F CA -0.070 58.014 58.000 0.139 0.000 1.121 83 F CB 0.087 39.137 39.000 0.082 0.000 1.104 83 F HN -0.152 nan 8.300 nan 0.000 0.564 84 A N 2.432 125.384 122.820 0.220 0.000 2.467 84 A HA 0.602 4.921 4.320 -0.001 0.000 0.301 84 A C -1.675 175.831 177.584 -0.131 0.000 1.126 84 A CA -1.079 50.932 52.037 -0.044 0.000 0.632 84 A CB 0.967 19.813 19.000 -0.256 0.000 1.331 84 A HN 0.318 nan 8.150 nan 0.000 0.482 85 D N -0.255 119.975 120.400 -0.284 0.000 2.252 85 D HA 0.640 5.279 4.640 -0.001 0.000 0.245 85 D C -1.614 174.448 176.300 -0.398 0.000 1.009 85 D CA 0.492 54.360 54.000 -0.220 0.000 0.870 85 D CB 1.178 41.884 40.800 -0.155 0.000 1.251 85 D HN 0.360 nan 8.370 nan 0.000 0.460 86 Y N 0.678 120.904 120.300 -0.124 0.000 2.391 86 Y HA 0.391 4.941 4.550 -0.001 0.000 0.341 86 Y C -0.679 175.213 175.900 -0.013 0.000 0.965 86 Y CA -0.868 57.286 58.100 0.091 0.000 1.067 86 Y CB 1.350 39.907 38.460 0.163 0.000 1.199 86 Y HN 0.214 nan 8.280 nan 0.000 0.450 87 Y N 1.438 122.032 120.300 0.490 0.000 2.485 87 Y HA 0.593 5.143 4.550 -0.001 0.000 0.345 87 Y C 0.187 176.252 175.900 0.276 0.000 0.998 87 Y CA -1.675 56.659 58.100 0.390 0.000 1.059 87 Y CB 1.229 39.898 38.460 0.347 0.000 1.234 87 Y HN 0.725 nan 8.280 nan 0.000 0.461 88 c N 0.948 119.586 118.600 0.063 0.000 2.351 88 c HA 0.925 5.495 4.570 -0.001 0.000 0.359 88 c C -0.141 173.826 174.090 -0.204 0.000 1.193 88 c CA -1.107 54.889 56.329 -0.554 0.000 2.270 88 c CB 1.050 42.857 42.510 -1.172 0.000 2.369 88 c HN 0.789 nan 8.230 nan 0.000 0.553 89 V N 3.054 122.747 119.914 -0.368 0.000 2.777 89 V HA 0.618 4.738 4.120 -0.001 0.000 0.306 89 V C -1.010 174.797 176.094 -0.478 0.000 1.112 89 V CA -0.079 61.963 62.300 -0.429 0.000 0.917 89 V CB 2.094 33.626 31.823 -0.485 0.000 1.018 89 V HN 1.223 nan 8.190 nan 0.000 0.426 90 Q N 5.562 125.079 119.800 -0.473 0.000 2.230 90 Q HA 0.575 4.914 4.340 -0.001 0.000 0.253 90 Q C -0.778 174.900 176.000 -0.535 0.000 0.919 90 Q CA -0.155 55.336 55.803 -0.521 0.000 0.908 90 Q CB 1.343 29.842 28.738 -0.399 0.000 1.245 90 Q HN 0.998 nan 8.270 nan 0.000 0.437 91 Y N -0.188 119.712 120.300 -0.665 0.000 2.742 91 Y HA 0.708 5.258 4.550 -0.001 0.000 0.248 91 Y C 0.933 176.476 175.900 -0.595 0.000 1.132 91 Y CA -0.461 57.009 58.100 -1.050 0.000 1.142 91 Y CB -0.235 37.240 38.460 -1.643 0.000 1.222 91 Y HN 0.678 nan 8.280 nan 0.000 0.575 92 A N 0.928 123.484 122.820 -0.439 0.000 1.969 92 A HA 0.018 4.337 4.320 -0.001 0.000 0.218 92 A C 1.005 178.498 177.584 -0.150 0.000 1.169 92 A CA 1.765 53.646 52.037 -0.259 0.000 0.635 92 A CB -0.234 18.625 19.000 -0.235 0.000 0.810 92 A HN 0.689 nan 8.150 nan 0.000 0.445 93 Q N -2.746 116.974 119.800 -0.133 0.000 2.435 93 Q HA 0.610 4.949 4.340 -0.001 0.000 0.282 93 Q C -1.567 174.415 176.000 -0.029 0.000 1.020 93 Q CA -0.875 54.885 55.803 -0.072 0.000 0.820 93 Q CB 0.732 29.465 28.738 -0.009 0.000 1.436 93 Q HN 0.050 nan 8.270 nan 0.000 0.395 94 F N 2.404 122.446 119.950 0.154 0.000 2.399 94 F HA 0.458 4.984 4.527 -0.001 0.000 0.342 94 F C -1.674 174.134 175.800 0.013 0.000 1.106 94 F CA -1.760 56.255 58.000 0.026 0.000 1.196 94 F CB 0.550 39.491 39.000 -0.098 0.000 1.163 94 F HN 0.455 nan 8.300 nan 0.000 0.547 95 P HA 0.003 nan 4.420 nan 0.000 0.275 95 P C -0.880 176.526 177.300 0.177 0.000 1.228 95 P CA -0.461 62.730 63.100 0.152 0.000 0.786 95 P CB 0.504 32.258 31.700 0.089 0.000 0.927 96 W N 1.851 123.133 121.300 -0.029 0.000 2.181 96 W HA 0.287 4.946 4.660 -0.001 0.000 0.335 96 W C 0.818 177.203 176.519 -0.223 0.000 1.310 96 W CA 0.122 57.352 57.345 -0.191 0.000 1.226 96 W CB -0.603 28.733 29.460 -0.208 0.000 1.155 96 W HN 0.348 nan 8.180 nan 0.000 0.565 97 T N -0.013 114.461 114.554 -0.133 0.000 2.900 97 T HA 0.763 5.112 4.350 -0.001 0.000 0.303 97 T C -1.133 173.366 174.700 -0.335 0.000 1.142 97 T CA -0.884 61.135 62.100 -0.134 0.000 1.007 97 T CB 1.640 70.507 68.868 -0.002 0.000 1.156 97 T HN 0.042 nan 8.240 nan 0.000 0.490 98 F N 0.206 120.161 119.950 0.010 0.000 2.538 98 F HA 0.724 5.250 4.527 -0.001 0.000 0.325 98 F C 1.218 177.051 175.800 0.055 0.000 1.066 98 F CA -0.636 57.371 58.000 0.012 0.000 0.946 98 F CB 1.740 40.741 39.000 0.001 0.000 1.199 98 F HN 1.026 nan 8.300 nan 0.000 0.473 99 G N -0.024 108.934 108.800 0.264 0.000 2.651 99 G HA2 0.380 4.339 3.960 -0.001 0.000 0.260 99 G HA3 0.380 4.339 3.960 -0.001 0.000 0.260 99 G C 0.885 175.989 174.900 0.339 0.000 1.216 99 G CA -0.272 44.966 45.100 0.230 0.000 0.913 99 G HN 0.950 nan 8.290 nan 0.000 0.535 100 G N -1.394 107.549 108.800 0.239 0.000 2.920 100 G HA2 0.504 4.463 3.960 -0.001 0.000 0.208 100 G HA3 0.504 4.463 3.960 -0.001 0.000 0.208 100 G C 0.928 175.941 174.900 0.188 0.000 1.159 100 G CA 0.873 46.114 45.100 0.237 0.000 0.784 100 G HN 1.906 nan 8.290 nan 0.000 0.535 101 G N -1.408 107.428 108.800 0.059 0.000 2.692 101 G HA2 0.104 4.063 3.960 -0.001 0.000 0.686 101 G HA3 0.104 4.063 3.960 -0.001 0.000 0.686 101 G C -0.561 174.262 174.900 -0.128 0.000 1.243 101 G CA -0.390 44.462 45.100 -0.413 0.000 0.782 101 G HN 0.591 nan 8.290 nan 0.000 0.625 102 T N 2.559 117.054 114.554 -0.099 0.000 2.847 102 T HA 0.515 4.864 4.350 -0.001 0.000 0.291 102 T C 0.194 174.927 174.700 0.055 0.000 0.998 102 T CA -0.666 61.449 62.100 0.026 0.000 0.967 102 T CB 1.287 70.215 68.868 0.100 0.000 0.954 102 T HN 0.624 nan 8.240 nan 0.000 0.441 103 K N 2.606 123.036 120.400 0.051 0.000 2.258 103 K HA 0.391 4.711 4.320 -0.001 0.000 0.284 103 K C -0.689 176.009 176.600 0.163 0.000 1.051 103 K CA -0.806 55.538 56.287 0.095 0.000 0.923 103 K CB 0.751 33.297 32.500 0.077 0.000 1.046 103 K HN 0.232 nan 8.250 nan 0.000 0.474 104 L N 3.663 125.030 121.223 0.240 0.000 2.278 104 L HA 0.200 4.539 4.340 -0.001 0.000 0.287 104 L C 0.008 177.138 176.870 0.433 0.000 1.072 104 L CA 0.427 55.431 54.840 0.273 0.000 0.819 104 L CB 0.645 42.828 42.059 0.206 0.000 1.176 104 L HN 0.588 nan 8.230 nan 0.000 0.435 105 E N 2.567 123.008 120.200 0.402 0.000 2.249 105 E HA 0.540 4.889 4.350 -0.001 0.000 0.263 105 E C -0.720 176.119 176.600 0.398 0.000 0.950 105 E CA -0.791 55.837 56.400 0.381 0.000 0.827 105 E CB 1.898 31.798 29.700 0.333 0.000 1.220 105 E HN 0.381 nan 8.360 nan 0.000 0.411 106 I N 2.024 122.629 120.570 0.058 0.000 2.441 106 I HA 0.129 4.298 4.170 -0.001 0.000 0.287 106 I C 0.307 176.466 176.117 0.071 0.000 1.049 106 I CA -0.228 61.019 61.300 -0.088 0.000 1.381 106 I CB 0.652 38.390 38.000 -0.437 0.000 1.409 106 I HN 0.257 nan 8.210 nan 0.000 0.523 107 K N 6.809 127.264 120.400 0.092 0.000 2.368 107 K HA 0.310 4.629 4.320 -0.001 0.000 0.282 107 K C -0.278 176.226 176.600 -0.160 0.000 1.035 107 K CA -0.175 56.136 56.287 0.039 0.000 0.973 107 K CB 0.651 33.198 32.500 0.079 0.000 0.957 107 K HN 0.669 nan 8.250 nan 0.000 0.474 108 R N 1.776 122.016 120.500 -0.434 0.000 2.846 108 R HA 0.661 5.000 4.340 -0.001 0.000 0.263 108 R C -1.376 174.646 176.300 -0.463 0.000 1.080 108 R CA -1.150 54.667 56.100 -0.471 0.000 0.961 108 R CB 0.648 30.635 30.300 -0.521 0.000 1.231 108 R HN 0.435 nan 8.270 nan 0.000 0.465 109 A N 1.112 123.772 122.820 -0.266 0.000 2.440 109 A HA 0.239 4.559 4.320 -0.001 0.000 0.251 109 A C -0.711 176.856 177.584 -0.028 0.000 1.089 109 A CA -0.307 51.668 52.037 -0.104 0.000 0.779 109 A CB -0.227 18.747 19.000 -0.043 0.000 1.022 109 A HN 0.670 nan 8.150 nan 0.000 0.492 110 D N 0.668 121.182 120.400 0.190 0.000 2.703 110 D HA 0.315 4.954 4.640 -0.001 0.000 0.225 110 D C 0.238 176.689 176.300 0.251 0.000 1.119 110 D CA 2.138 56.339 54.000 0.335 0.000 0.845 110 D CB 0.283 41.233 40.800 0.250 0.000 1.182 110 D HN 0.833 nan 8.370 nan 0.000 0.493 111 A N 1.098 124.117 122.820 0.332 0.000 2.520 111 A HA 0.740 5.059 4.320 -0.001 0.000 0.298 111 A C -0.682 177.034 177.584 0.220 0.000 1.051 111 A CA -0.519 51.652 52.037 0.224 0.000 0.690 111 A CB 1.624 20.740 19.000 0.194 0.000 1.281 111 A HN 0.581 nan 8.150 nan 0.000 0.402 112 A N 2.594 125.494 122.820 0.134 0.000 2.302 112 A HA 0.844 5.163 4.320 -0.001 0.000 0.285 112 A C -2.526 175.075 177.584 0.029 0.000 1.105 112 A CA -1.678 50.396 52.037 0.062 0.000 0.816 112 A CB -0.077 18.964 19.000 0.070 0.000 1.067 112 A HN 0.570 nan 8.150 nan 0.000 0.489 113 P HA 0.174 nan 4.420 nan 0.000 0.276 113 P C -0.470 176.851 177.300 0.036 0.000 1.235 113 P CA 0.144 63.262 63.100 0.031 0.000 0.772 113 P CB 0.430 32.053 31.700 -0.129 0.000 0.871 114 T N 2.905 117.504 114.554 0.074 0.000 2.738 114 T HA 0.197 4.546 4.350 -0.001 0.000 0.293 114 T C 0.433 175.177 174.700 0.072 0.000 0.913 114 T CA -0.160 61.977 62.100 0.061 0.000 1.103 114 T CB -0.192 68.718 68.868 0.070 0.000 0.880 114 T HN 0.103 nan 8.240 nan 0.000 0.526 115 V N 4.221 124.154 119.914 0.032 0.000 2.407 115 V HA 0.444 4.564 4.120 -0.001 0.000 0.278 115 V C 0.207 176.302 176.094 0.002 0.000 1.037 115 V CA -0.601 61.708 62.300 0.014 0.000 0.900 115 V CB 1.263 33.058 31.823 -0.047 0.000 0.983 115 V HN 0.927 nan 8.190 nan 0.000 0.459 116 S N 5.676 121.395 115.700 0.032 0.000 2.532 116 S HA 0.688 5.158 4.470 -0.001 0.000 0.299 116 S C -0.571 173.885 174.600 -0.240 0.000 1.105 116 S CA -0.432 57.703 58.200 -0.108 0.000 1.018 116 S CB 1.987 65.208 63.200 0.034 0.000 1.021 116 S HN 0.670 nan 8.310 nan 0.000 0.483 117 I N 2.833 123.158 120.570 -0.409 0.000 2.493 117 I HA 0.680 4.849 4.170 -0.001 0.000 0.298 117 I C -1.844 173.957 176.117 -0.527 0.000 0.998 117 I CA -1.070 60.089 61.300 -0.236 0.000 1.137 117 I CB 0.893 38.913 38.000 0.033 0.000 1.310 117 I HN 0.566 nan 8.210 nan 0.000 0.445 118 F N 7.220 127.159 119.950 -0.019 0.000 2.547 118 F HA 0.545 5.071 4.527 -0.001 0.000 0.316 118 F C -2.266 173.352 175.800 -0.303 0.000 1.121 118 F CA -2.148 55.745 58.000 -0.178 0.000 0.911 118 F CB 1.516 40.414 39.000 -0.170 0.000 1.179 118 F HN 0.253 nan 8.300 nan 0.000 0.443 119 P HA 0.241 nan 4.420 nan 0.000 0.276 119 P C -2.684 174.455 177.300 -0.268 0.000 1.244 119 P CA -1.599 61.140 63.100 -0.602 0.000 0.801 119 P CB 0.230 31.398 31.700 -0.887 0.000 1.006 120 P HA -0.031 nan 4.420 nan 0.000 0.266 120 P C 0.303 177.477 177.300 -0.211 0.000 1.180 120 P CA 0.706 63.602 63.100 -0.341 0.000 0.765 120 P CB 0.153 31.485 31.700 -0.613 0.000 0.806 121 S N 1.346 116.952 115.700 -0.157 0.000 2.586 121 S HA 0.344 4.813 4.470 -0.001 0.000 0.274 121 S C 0.106 174.657 174.600 -0.081 0.000 1.281 121 S CA -0.565 57.575 58.200 -0.099 0.000 1.035 121 S CB 0.008 63.159 63.200 -0.082 0.000 0.962 121 S HN 0.507 nan 8.310 nan 0.000 0.512 122 S N 3.098 118.772 115.700 -0.044 0.000 2.562 122 S HA 0.380 4.849 4.470 -0.001 0.000 0.281 122 S C 0.421 175.002 174.600 -0.032 0.000 1.333 122 S CA 0.211 58.396 58.200 -0.024 0.000 1.052 122 S CB 0.398 63.596 63.200 -0.003 0.000 0.884 122 S HN 0.937 nan 8.310 nan 0.000 0.506 123 E N 0.016 120.199 120.200 -0.029 0.000 3.781 123 E HA -0.292 4.058 4.350 -0.001 0.000 0.143 123 E C 1.352 177.926 176.600 -0.043 0.000 0.857 123 E CA 0.970 57.351 56.400 -0.033 0.000 2.864 123 E CB -1.634 28.045 29.700 -0.035 0.000 1.405 123 E HN 0.780 nan 8.360 nan 0.000 0.681 124 Q N 1.250 121.013 119.800 -0.062 0.000 2.016 124 Q HA -0.028 4.312 4.340 -0.001 0.000 0.200 124 Q C 2.430 178.387 176.000 -0.072 0.000 0.978 124 Q CA 1.582 57.339 55.803 -0.076 0.000 0.833 124 Q CB 0.013 28.685 28.738 -0.110 0.000 0.895 124 Q HN 0.407 nan 8.270 nan 0.000 0.427 125 L N 0.199 121.378 121.223 -0.074 0.000 2.043 125 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 125 L C 2.480 179.339 176.870 -0.019 0.000 1.075 125 L CA 1.603 56.414 54.840 -0.047 0.000 0.752 125 L CB -0.624 41.424 42.059 -0.018 0.000 0.891 125 L HN 0.309 nan 8.230 nan 0.000 0.432 126 T N -0.997 113.547 114.554 -0.018 0.000 2.737 126 T HA -0.198 4.151 4.350 -0.001 0.000 0.269 126 T C 1.857 176.550 174.700 -0.013 0.000 1.040 126 T CA 1.782 63.876 62.100 -0.010 0.000 1.142 126 T CB -0.220 68.641 68.868 -0.012 0.000 0.861 126 T HN 0.566 nan 8.240 nan 0.000 0.456 127 S N -0.406 115.280 115.700 -0.023 0.000 2.556 127 S HA 0.432 4.901 4.470 -0.001 0.000 0.216 127 S C 1.631 176.217 174.600 -0.023 0.000 0.970 127 S CA 0.567 58.754 58.200 -0.022 0.000 0.912 127 S CB 0.307 63.490 63.200 -0.029 0.000 0.790 127 S HN 0.700 nan 8.310 nan 0.000 0.504 128 G N -0.323 108.463 108.800 -0.023 0.000 2.184 128 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.206 128 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.206 128 G C 0.315 175.196 174.900 -0.031 0.000 0.995 128 G CA -0.315 44.775 45.100 -0.017 0.000 0.651 128 G HN 1.079 nan 8.290 nan 0.000 0.511 129 G N -0.771 107.997 108.800 -0.054 0.000 2.509 129 G HA2 0.885 4.844 3.960 -0.001 0.000 0.328 129 G HA3 0.885 4.844 3.960 -0.001 0.000 0.328 129 G C -0.357 174.460 174.900 -0.138 0.000 1.194 129 G CA -0.135 44.914 45.100 -0.084 0.000 0.967 129 G HN 1.678 nan 8.290 nan 0.000 0.488 130 A N 0.341 123.047 122.820 -0.191 0.000 2.611 130 A HA 0.656 4.976 4.320 -0.001 0.000 0.282 130 A C -0.425 176.960 177.584 -0.331 0.000 1.114 130 A CA -0.432 51.398 52.037 -0.344 0.000 0.800 130 A CB 0.995 19.723 19.000 -0.453 0.000 1.325 130 A HN 0.717 nan 8.150 nan 0.000 0.411 131 S N 1.079 116.598 115.700 -0.302 0.000 2.437 131 S HA 0.551 5.020 4.470 -0.001 0.000 0.305 131 S C -0.062 174.376 174.600 -0.271 0.000 1.109 131 S CA -0.501 57.540 58.200 -0.265 0.000 1.099 131 S CB 1.414 64.499 63.200 -0.192 0.000 1.004 131 S HN 0.699 nan 8.310 nan 0.000 0.475 132 V N 4.171 123.915 119.914 -0.283 0.000 2.364 132 V HA 0.384 4.504 4.120 -0.001 0.000 0.272 132 V C 0.007 176.104 176.094 0.004 0.000 1.036 132 V CA -0.666 61.557 62.300 -0.128 0.000 0.880 132 V CB 0.885 32.635 31.823 -0.123 0.000 0.991 132 V HN 0.637 nan 8.190 nan 0.000 0.460 133 V N 3.825 123.797 119.914 0.097 0.000 2.532 133 V HA 0.475 4.595 4.120 -0.001 0.000 0.295 133 V C -0.048 176.151 176.094 0.176 0.000 1.041 133 V CA -0.422 61.904 62.300 0.043 0.000 0.926 133 V CB 1.808 33.494 31.823 -0.227 0.000 0.992 133 V HN 0.999 nan 8.190 nan 0.000 0.457 134 c N 5.906 124.559 118.600 0.089 0.000 2.522 134 c HA 0.629 5.199 4.570 -0.001 0.000 0.344 134 c C -0.747 173.334 174.090 -0.016 0.000 1.104 134 c CA -0.805 55.541 56.329 0.028 0.000 1.317 134 c CB -0.420 42.065 42.510 -0.042 0.000 1.896 134 c HN 0.653 nan 8.230 nan 0.000 0.443 135 F N 5.560 125.636 119.950 0.210 0.000 2.396 135 F HA 0.613 5.139 4.527 -0.001 0.000 0.343 135 F C 0.157 176.006 175.800 0.081 0.000 1.104 135 F CA -0.743 57.343 58.000 0.142 0.000 1.161 135 F CB 0.892 40.006 39.000 0.191 0.000 1.146 135 F HN 0.282 nan 8.300 nan 0.000 0.522 136 L N 4.719 126.099 121.223 0.262 0.000 2.366 136 L HA 0.402 4.741 4.340 -0.001 0.000 0.266 136 L C -0.634 176.426 176.870 0.316 0.000 1.010 136 L CA -0.319 54.623 54.840 0.169 0.000 0.879 136 L CB 0.554 42.617 42.059 0.007 0.000 1.228 136 L HN 0.423 nan 8.230 nan 0.000 0.439 137 N N 1.769 120.625 118.700 0.260 0.000 2.370 137 N HA 0.404 5.144 4.740 -0.001 0.000 0.303 137 N C -0.179 175.450 175.510 0.199 0.000 1.103 137 N CA -0.832 52.343 53.050 0.208 0.000 0.848 137 N CB 1.204 39.750 38.487 0.097 0.000 1.235 137 N HN 0.392 nan 8.380 nan 0.000 0.496 138 N N -0.516 118.236 118.700 0.087 0.000 2.738 138 N HA -0.207 4.532 4.740 -0.001 0.000 0.249 138 N C -1.210 174.361 175.510 0.102 0.000 1.047 138 N CA 0.601 53.668 53.050 0.028 0.000 0.707 138 N CB -1.660 36.841 38.487 0.023 0.000 0.937 138 N HN 0.488 nan 8.380 nan 0.000 0.545 139 F N -1.971 118.030 119.950 0.085 0.000 2.497 139 F HA 0.842 5.368 4.527 -0.001 0.000 0.331 139 F C -0.053 175.920 175.800 0.288 0.000 1.060 139 F CA -1.393 56.639 58.000 0.053 0.000 0.989 139 F CB 1.079 39.947 39.000 -0.218 0.000 1.245 139 F HN 0.012 nan 8.300 nan 0.000 0.486 140 Y N 1.647 122.179 120.300 0.387 0.000 2.521 140 Y HA 0.466 5.015 4.550 -0.001 0.000 0.332 140 Y C -2.928 173.293 175.900 0.534 0.000 1.121 140 Y CA -2.408 55.954 58.100 0.437 0.000 1.037 140 Y CB 2.260 40.872 38.460 0.254 0.000 1.330 140 Y HN 0.505 nan 8.280 nan 0.000 0.452 141 P HA 0.064 nan 4.420 nan 0.000 0.277 141 P C -0.096 177.140 177.300 -0.107 0.000 1.276 141 P CA -0.075 62.612 63.100 -0.688 0.000 0.788 141 P CB 0.801 32.180 31.700 -0.534 0.000 1.114 142 K N -0.445 119.663 120.400 -0.486 0.000 2.515 142 K HA -0.048 4.271 4.320 -0.001 0.000 0.196 142 K C -0.463 176.129 176.600 -0.013 0.000 1.038 142 K CA 0.898 56.878 56.287 -0.512 0.000 0.967 142 K CB -0.404 31.314 32.500 -1.302 0.000 0.780 142 K HN 0.277 nan 8.250 nan 0.000 0.483 143 D N 1.766 122.155 120.400 -0.020 0.000 2.317 143 D HA 0.278 4.917 4.640 -0.001 0.000 0.252 143 D C -0.316 176.053 176.300 0.114 0.000 1.174 143 D CA -0.000 54.001 54.000 0.002 0.000 0.866 143 D CB 1.355 42.107 40.800 -0.080 0.000 1.127 143 D HN 0.244 nan 8.370 nan 0.000 0.467 144 I N 1.468 122.111 120.570 0.122 0.000 2.908 144 I HA 0.260 4.429 4.170 -0.001 0.000 0.300 144 I C -1.811 174.362 176.117 0.093 0.000 1.385 144 I CA -0.694 60.654 61.300 0.081 0.000 1.004 144 I CB 2.613 40.520 38.000 -0.155 0.000 1.309 144 I HN 0.153 nan 8.210 nan 0.000 0.449 145 N N 4.019 122.746 118.700 0.044 0.000 2.225 145 N HA 0.748 5.487 4.740 -0.001 0.000 0.298 145 N C -2.064 173.453 175.510 0.011 0.000 1.076 145 N CA -0.381 52.706 53.050 0.061 0.000 0.792 145 N CB 2.438 40.952 38.487 0.046 0.000 1.498 145 N HN 0.290 nan 8.380 nan 0.000 0.474 146 V N 2.333 122.262 119.914 0.024 0.000 2.531 146 V HA 0.482 4.602 4.120 -0.001 0.000 0.301 146 V C -0.506 175.572 176.094 -0.026 0.000 1.034 146 V CA -0.801 61.467 62.300 -0.053 0.000 0.865 146 V CB 1.560 33.347 31.823 -0.060 0.000 0.995 146 V HN 0.665 nan 8.190 nan 0.000 0.424 147 K N 3.554 123.888 120.400 -0.110 0.000 2.345 147 K HA 0.518 4.837 4.320 -0.001 0.000 0.255 147 K C -1.773 174.742 176.600 -0.142 0.000 0.934 147 K CA -0.551 55.717 56.287 -0.032 0.000 0.801 147 K CB 1.560 34.051 32.500 -0.015 0.000 1.137 147 K HN 0.593 nan 8.250 nan 0.000 0.424 148 W N 3.050 124.364 121.300 0.024 0.000 2.496 148 W HA 0.435 5.094 4.660 -0.000 0.000 0.327 148 W C -0.255 176.283 176.519 0.033 0.000 1.086 148 W CA -0.464 56.901 57.345 0.034 0.000 1.222 148 W CB 1.522 31.009 29.460 0.046 0.000 1.304 148 W HN 0.326 nan 8.180 nan 0.000 0.547 149 K N 3.030 123.599 120.400 0.280 0.000 2.422 149 K HA 0.625 4.944 4.320 -0.001 0.000 0.251 149 K C -1.147 175.553 176.600 0.166 0.000 0.933 149 K CA -0.762 55.622 56.287 0.162 0.000 0.798 149 K CB 2.133 34.666 32.500 0.055 0.000 1.238 149 K HN 0.329 nan 8.250 nan 0.000 0.428 150 I N 2.481 123.118 120.570 0.111 0.000 2.418 150 I HA 0.148 4.318 4.170 -0.001 0.000 0.287 150 I C -0.735 175.369 176.117 -0.022 0.000 1.008 150 I CA -0.679 60.633 61.300 0.021 0.000 1.104 150 I CB 1.822 39.921 38.000 0.166 0.000 1.264 150 I HN 0.651 nan 8.210 nan 0.000 0.438 151 D N 5.641 125.947 120.400 -0.156 0.000 2.704 151 D HA -0.208 4.431 4.640 -0.001 0.000 0.232 151 D C 1.231 177.477 176.300 -0.089 0.000 1.183 151 D CA 1.722 55.632 54.000 -0.150 0.000 0.647 151 D CB -0.839 39.842 40.800 -0.199 0.000 1.013 151 D HN 1.137 nan 8.370 nan 0.000 0.415 152 G N -1.196 107.565 108.800 -0.065 0.000 2.377 152 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.250 152 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.250 152 G C 0.588 175.484 174.900 -0.008 0.000 1.039 152 G CA 0.562 45.640 45.100 -0.037 0.000 0.625 152 G HN 0.661 nan 8.290 nan 0.000 0.526 153 S N 1.150 116.853 115.700 0.005 0.000 2.499 153 S HA 0.443 4.913 4.470 -0.001 0.000 0.275 153 S C 0.336 174.975 174.600 0.064 0.000 1.257 153 S CA -0.152 58.067 58.200 0.032 0.000 1.050 153 S CB 1.189 64.412 63.200 0.039 0.000 0.937 153 S HN 0.517 nan 8.310 nan 0.000 0.490 154 E N 2.323 122.560 120.200 0.062 0.000 2.373 154 E HA 0.174 4.523 4.350 -0.001 0.000 0.267 154 E C -0.191 176.471 176.600 0.103 0.000 1.032 154 E CA -0.348 56.105 56.400 0.088 0.000 0.889 154 E CB 0.514 30.255 29.700 0.069 0.000 0.984 154 E HN 0.342 nan 8.360 nan 0.000 0.425 155 R N 2.951 123.537 120.500 0.145 0.000 2.451 155 R HA 0.157 4.496 4.340 -0.001 0.000 0.307 155 R C -0.245 176.127 176.300 0.119 0.000 0.965 155 R CA -0.082 56.092 56.100 0.123 0.000 0.865 155 R CB 1.103 31.482 30.300 0.132 0.000 1.174 155 R HN 0.651 nan 8.270 nan 0.000 0.455 156 Q N 1.621 121.467 119.800 0.077 0.000 2.387 156 Q HA 0.286 4.625 4.340 -0.001 0.000 0.208 156 Q C -0.135 175.883 176.000 0.031 0.000 0.935 156 Q CA 0.271 56.117 55.803 0.071 0.000 0.891 156 Q CB 0.326 29.105 28.738 0.068 0.000 1.007 156 Q HN 0.606 nan 8.270 nan 0.000 0.548 157 N N 0.172 118.880 118.700 0.013 0.000 2.454 157 N HA 0.064 4.803 4.740 -0.001 0.000 0.254 157 N C 0.401 175.880 175.510 -0.050 0.000 1.228 157 N CA 1.007 54.052 53.050 -0.009 0.000 0.900 157 N CB 0.719 39.203 38.487 -0.005 0.000 1.089 157 N HN 0.489 nan 8.380 nan 0.000 0.449 158 G N 0.468 109.233 108.800 -0.060 0.000 2.176 158 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.253 158 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.253 158 G C 0.040 174.848 174.900 -0.155 0.000 0.979 158 G CA -0.074 44.963 45.100 -0.106 0.000 0.641 158 G HN 0.465 nan 8.290 nan 0.000 0.530 159 V N 1.475 121.314 119.914 -0.124 0.000 2.461 159 V HA 0.664 4.783 4.120 -0.001 0.000 0.275 159 V C 0.580 176.653 176.094 -0.036 0.000 1.047 159 V CA -0.156 62.069 62.300 -0.125 0.000 0.955 159 V CB 1.516 33.316 31.823 -0.038 0.000 0.988 159 V HN 0.316 nan 8.190 nan 0.000 0.471 160 L N 5.405 126.602 121.223 -0.043 0.000 2.409 160 L HA 0.605 4.944 4.340 -0.001 0.000 0.272 160 L C -0.559 176.298 176.870 -0.023 0.000 0.980 160 L CA -0.481 54.355 54.840 -0.007 0.000 0.826 160 L CB 2.110 44.159 42.059 -0.015 0.000 1.268 160 L HN 0.572 nan 8.230 nan 0.000 0.407 161 N N 1.307 119.979 118.700 -0.047 0.000 2.319 161 N HA 0.556 5.296 4.740 -0.001 0.000 0.305 161 N C -1.151 174.185 175.510 -0.291 0.000 1.103 161 N CA -0.528 52.358 53.050 -0.274 0.000 0.815 161 N CB 2.351 40.525 38.487 -0.521 0.000 1.288 161 N HN 0.404 nan 8.380 nan 0.000 0.493 162 S N 1.065 116.515 115.700 -0.418 0.000 2.668 162 S HA 0.495 4.964 4.470 -0.001 0.000 0.277 162 S C -1.683 172.835 174.600 -0.137 0.000 1.170 162 S CA -0.754 57.391 58.200 -0.091 0.000 0.994 162 S CB 0.454 63.662 63.200 0.013 0.000 1.051 162 S HN 0.410 nan 8.310 nan 0.000 0.484 163 W N 3.623 125.006 121.300 0.138 0.000 2.551 163 W HA 0.343 5.002 4.660 -0.001 0.000 0.330 163 W C 0.605 177.200 176.519 0.127 0.000 1.063 163 W CA -0.855 56.585 57.345 0.158 0.000 1.222 163 W CB 1.726 31.286 29.460 0.166 0.000 1.349 163 W HN 0.711 nan 8.180 nan 0.000 0.536 164 T N -0.920 113.829 114.554 0.324 0.000 2.868 164 T HA 0.115 4.465 4.350 -0.001 0.000 0.292 164 T C 0.108 174.944 174.700 0.227 0.000 1.028 164 T CA -0.709 61.510 62.100 0.197 0.000 1.059 164 T CB 1.363 70.288 68.868 0.095 0.000 0.991 164 T HN 0.181 nan 8.240 nan 0.000 0.531 165 D N 1.007 121.488 120.400 0.136 0.000 2.368 165 D HA 0.052 4.691 4.640 -0.001 0.000 0.240 165 D C 0.552 176.841 176.300 -0.018 0.000 1.169 165 D CA -0.106 53.961 54.000 0.112 0.000 0.906 165 D CB 0.466 41.300 40.800 0.058 0.000 1.187 165 D HN 0.719 nan 8.370 nan 0.000 0.435 166 Q N 1.091 120.817 119.800 -0.123 0.000 2.304 166 Q HA -0.127 4.212 4.340 -0.001 0.000 0.315 166 Q C -0.582 175.221 176.000 -0.329 0.000 1.075 166 Q CA 0.222 55.694 55.803 -0.551 0.000 0.988 166 Q CB 0.382 28.855 28.738 -0.443 0.000 1.146 166 Q HN 0.276 nan 8.270 nan 0.000 0.383 167 D N 1.368 121.552 120.400 -0.360 0.000 2.424 167 D HA -0.032 4.607 4.640 -0.001 0.000 0.244 167 D C 0.824 177.015 176.300 -0.182 0.000 1.134 167 D CA 0.651 54.522 54.000 -0.214 0.000 0.881 167 D CB 0.882 41.566 40.800 -0.193 0.000 1.191 167 D HN 0.595 nan 8.370 nan 0.000 0.445 168 S N 2.674 118.295 115.700 -0.132 0.000 2.515 168 S HA -0.151 4.318 4.470 -0.001 0.000 0.231 168 S C 1.283 175.817 174.600 -0.111 0.000 0.987 168 S CA 0.834 58.964 58.200 -0.117 0.000 0.936 168 S CB -0.180 62.970 63.200 -0.084 0.000 0.766 168 S HN 0.653 nan 8.310 nan 0.000 0.528 169 K N 1.240 121.576 120.400 -0.107 0.000 2.329 169 K HA 0.224 4.543 4.320 -0.001 0.000 0.198 169 K C 1.008 177.548 176.600 -0.101 0.000 1.085 169 K CA 0.795 57.027 56.287 -0.092 0.000 0.961 169 K CB -0.157 32.300 32.500 -0.072 0.000 0.971 169 K HN 0.458 nan 8.250 nan 0.000 0.502 170 D N -0.568 119.763 120.400 -0.114 0.000 2.449 170 D HA 0.142 4.782 4.640 -0.001 0.000 0.210 170 D C 0.011 176.220 176.300 -0.152 0.000 1.094 170 D CA -0.003 53.927 54.000 -0.116 0.000 0.846 170 D CB 0.804 41.550 40.800 -0.090 0.000 1.003 170 D HN 0.024 nan 8.370 nan 0.000 0.504 171 S N -1.080 114.505 115.700 -0.192 0.000 3.171 171 S HA -0.186 4.284 4.470 -0.001 0.000 0.279 171 S C 0.581 175.030 174.600 -0.252 0.000 1.294 171 S CA 0.979 59.036 58.200 -0.239 0.000 1.077 171 S CB -2.537 60.534 63.200 -0.216 0.000 1.298 171 S HN 0.842 nan 8.310 nan 0.000 0.666 172 T N -0.917 113.495 114.554 -0.236 0.000 2.862 172 T HA 0.712 5.061 4.350 -0.001 0.000 0.276 172 T C -0.171 174.200 174.700 -0.547 0.000 0.974 172 T CA -0.494 61.488 62.100 -0.195 0.000 0.966 172 T CB 0.773 69.595 68.868 -0.076 0.000 1.072 172 T HN 0.177 nan 8.240 nan 0.000 0.538 173 Y N -0.562 119.522 120.300 -0.359 0.000 2.528 173 Y HA 0.633 5.182 4.550 -0.001 0.000 0.335 173 Y C 0.573 176.032 175.900 -0.735 0.000 1.093 173 Y CA -0.873 56.919 58.100 -0.513 0.000 1.134 173 Y CB 2.268 40.384 38.460 -0.574 0.000 1.253 173 Y HN 0.739 nan 8.280 nan 0.000 0.478 174 S N 2.783 118.416 115.700 -0.112 0.000 2.570 174 S HA 0.758 5.227 4.470 -0.001 0.000 0.286 174 S C -0.927 173.857 174.600 0.307 0.000 1.099 174 S CA -0.989 57.292 58.200 0.135 0.000 0.913 174 S CB 1.596 64.836 63.200 0.066 0.000 1.085 174 S HN 0.647 nan 8.310 nan 0.000 0.480 175 M N 0.781 120.586 119.600 0.341 0.000 2.591 175 M HA 0.795 5.274 4.480 -0.001 0.000 0.306 175 M C -0.743 175.601 176.300 0.073 0.000 1.190 175 M CA -0.580 54.723 55.300 0.005 0.000 0.889 175 M CB 2.200 34.545 32.600 -0.425 0.000 1.728 175 M HN 0.522 nan 8.290 nan 0.000 0.458 176 S N 1.468 117.179 115.700 0.019 0.000 2.472 176 S HA 0.703 5.173 4.470 -0.001 0.000 0.303 176 S C -0.718 173.863 174.600 -0.032 0.000 1.099 176 S CA -0.608 57.670 58.200 0.130 0.000 1.077 176 S CB 1.708 65.080 63.200 0.287 0.000 1.031 176 S HN 0.834 nan 8.310 nan 0.000 0.487 177 S N 1.954 117.687 115.700 0.055 0.000 2.473 177 S HA 0.699 5.169 4.470 -0.001 0.000 0.307 177 S C -0.892 173.843 174.600 0.225 0.000 1.094 177 S CA -0.435 57.854 58.200 0.148 0.000 1.070 177 S CB 0.983 64.365 63.200 0.303 0.000 1.019 177 S HN 0.844 nan 8.310 nan 0.000 0.480 178 T N 4.900 119.490 114.554 0.060 0.000 2.841 178 T HA 0.459 4.808 4.350 -0.001 0.000 0.285 178 T C -1.152 173.360 174.700 -0.313 0.000 0.991 178 T CA -0.437 61.610 62.100 -0.088 0.000 0.966 178 T CB 1.207 70.021 68.868 -0.090 0.000 0.962 178 T HN 0.508 nan 8.240 nan 0.000 0.438 179 L N 3.867 124.717 121.223 -0.622 0.000 2.276 179 L HA 0.550 4.889 4.340 -0.001 0.000 0.286 179 L C -0.271 176.326 176.870 -0.455 0.000 1.024 179 L CA 0.124 54.507 54.840 -0.762 0.000 0.826 179 L CB 0.841 42.072 42.059 -1.381 0.000 1.211 179 L HN 0.590 nan 8.230 nan 0.000 0.422 180 T N 6.481 120.852 114.554 -0.305 0.000 2.767 180 T HA 0.664 5.014 4.350 -0.001 0.000 0.284 180 T C -0.293 174.299 174.700 -0.180 0.000 0.973 180 T CA -0.299 61.670 62.100 -0.219 0.000 0.996 180 T CB 0.722 69.495 68.868 -0.158 0.000 0.927 180 T HN 0.428 nan 8.240 nan 0.000 0.456 181 L N 2.051 123.176 121.223 -0.163 0.000 2.359 181 L HA 0.588 4.927 4.340 -0.001 0.000 0.256 181 L C 0.753 177.576 176.870 -0.079 0.000 1.026 181 L CA -1.363 53.412 54.840 -0.107 0.000 0.828 181 L CB 2.290 44.300 42.059 -0.083 0.000 1.406 181 L HN 0.645 nan 8.230 nan 0.000 0.413 182 T N -2.869 111.661 114.554 -0.039 0.000 2.898 182 T HA 0.077 4.426 4.350 -0.001 0.000 0.301 182 T C 0.846 175.557 174.700 0.017 0.000 1.049 182 T CA -0.512 61.576 62.100 -0.019 0.000 1.095 182 T CB 1.313 70.178 68.868 -0.005 0.000 0.976 182 T HN 0.783 nan 8.240 nan 0.000 0.539 183 K N 0.719 121.131 120.400 0.020 0.000 2.211 183 K HA -0.206 4.113 4.320 -0.001 0.000 0.204 183 K C 1.558 178.239 176.600 0.134 0.000 1.047 183 K CA 1.484 57.817 56.287 0.078 0.000 0.935 183 K CB -0.153 32.376 32.500 0.048 0.000 0.728 183 K HN 0.744 nan 8.250 nan 0.000 0.452 184 D N 0.965 121.412 120.400 0.079 0.000 2.084 184 D HA -0.188 4.451 4.640 -0.001 0.000 0.199 184 D C 1.755 178.099 176.300 0.073 0.000 0.981 184 D CA 1.155 55.195 54.000 0.067 0.000 0.841 184 D CB 0.033 40.857 40.800 0.040 0.000 0.997 184 D HN 0.374 nan 8.370 nan 0.000 0.454 185 E N -0.721 119.509 120.200 0.050 0.000 2.097 185 E HA -0.256 4.094 4.350 -0.001 0.000 0.196 185 E C 2.229 178.841 176.600 0.021 0.000 1.000 185 E CA 0.955 57.363 56.400 0.013 0.000 0.804 185 E CB -0.329 29.346 29.700 -0.041 0.000 0.740 185 E HN 0.328 nan 8.360 nan 0.000 0.454 186 Y N 1.792 122.077 120.300 -0.025 0.000 2.114 186 Y HA -0.217 4.332 4.550 -0.001 0.000 0.282 186 Y C 1.829 177.817 175.900 0.146 0.000 1.165 186 Y CA 2.044 60.171 58.100 0.045 0.000 1.148 186 Y CB -0.087 38.365 38.460 -0.013 0.000 0.972 186 Y HN 0.038 nan 8.280 nan 0.000 0.504 187 E N 0.322 120.535 120.200 0.022 0.000 2.515 187 E HA -0.120 4.229 4.350 -0.001 0.000 0.201 187 E C 1.654 178.252 176.600 -0.004 0.000 1.071 187 E CA 0.601 56.973 56.400 -0.047 0.000 0.880 187 E CB -0.194 29.540 29.700 0.057 0.000 0.828 187 E HN 0.561 nan 8.360 nan 0.000 0.540 188 R N -0.250 120.294 120.500 0.073 0.000 2.362 188 R HA 0.132 4.472 4.340 -0.001 0.000 0.227 188 R C 0.295 176.783 176.300 0.313 0.000 0.905 188 R CA 0.202 56.413 56.100 0.186 0.000 1.067 188 R CB 0.478 30.938 30.300 0.266 0.000 1.078 188 R HN 0.218 nan 8.270 nan 0.000 0.516 189 H N -1.434 117.569 119.070 -0.113 0.000 2.928 189 H HA 0.272 4.828 4.556 -0.001 0.000 0.371 189 H C -0.090 175.061 175.328 -0.296 0.000 1.186 189 H CA -1.105 54.825 56.048 -0.197 0.000 1.134 189 H CB 2.031 31.660 29.762 -0.221 0.000 1.824 189 H HN -0.048 nan 8.280 nan 0.000 0.554 190 N N 0.166 118.726 118.700 -0.233 0.000 2.513 190 N HA -0.036 4.703 4.740 -0.001 0.000 0.196 190 N C 0.359 175.647 175.510 -0.370 0.000 1.041 190 N CA 0.260 53.173 53.050 -0.227 0.000 0.916 190 N CB 0.023 38.421 38.487 -0.148 0.000 1.172 190 N HN 0.181 nan 8.380 nan 0.000 0.444 191 S N 0.475 115.918 115.700 -0.428 0.000 2.452 191 S HA 0.365 4.834 4.470 -0.001 0.000 0.284 191 S C -1.338 172.852 174.600 -0.682 0.000 1.171 191 S CA -0.419 57.518 58.200 -0.438 0.000 1.064 191 S CB -0.187 62.864 63.200 -0.249 0.000 0.967 191 S HN 0.097 nan 8.310 nan 0.000 0.484 192 Y N 2.443 122.468 120.300 -0.459 0.000 2.328 192 Y HA 0.409 4.958 4.550 -0.001 0.000 0.337 192 Y C 0.678 176.451 175.900 -0.212 0.000 0.966 192 Y CA -0.653 57.244 58.100 -0.338 0.000 1.136 192 Y CB 1.868 39.996 38.460 -0.553 0.000 1.170 192 Y HN 0.396 nan 8.280 nan 0.000 0.470 193 T N 2.961 117.576 114.554 0.100 0.000 2.841 193 T HA 0.308 4.658 4.350 -0.001 0.000 0.285 193 T C -1.316 173.273 174.700 -0.184 0.000 0.991 193 T CA -0.546 61.533 62.100 -0.035 0.000 0.966 193 T CB 0.888 69.727 68.868 -0.049 0.000 0.962 193 T HN 0.737 nan 8.240 nan 0.000 0.438 194 c N 4.975 123.333 118.600 -0.403 0.000 2.293 194 c HA 0.551 5.121 4.570 -0.001 0.000 0.323 194 c C -0.287 173.555 174.090 -0.413 0.000 1.240 194 c CA -0.527 55.351 56.329 -0.751 0.000 1.497 194 c CB -0.867 41.091 42.510 -0.919 0.000 2.171 194 c HN 0.913 nan 8.230 nan 0.000 0.465 195 E N 4.193 124.184 120.200 -0.347 0.000 2.158 195 E HA 0.571 4.920 4.350 -0.001 0.000 0.271 195 E C -0.523 175.970 176.600 -0.178 0.000 0.911 195 E CA -0.286 55.994 56.400 -0.200 0.000 0.767 195 E CB 1.836 31.459 29.700 -0.127 0.000 1.120 195 E HN 0.796 nan 8.360 nan 0.000 0.405 196 A N 3.050 125.785 122.820 -0.142 0.000 2.249 196 A HA 0.347 4.666 4.320 -0.001 0.000 0.314 196 A C -0.126 177.419 177.584 -0.064 0.000 1.290 196 A CA -0.546 51.419 52.037 -0.121 0.000 0.893 196 A CB 0.712 19.623 19.000 -0.148 0.000 1.165 196 A HN 0.479 nan 8.150 nan 0.000 0.530 197 T N 3.770 118.302 114.554 -0.038 0.000 2.728 197 T HA 0.376 4.725 4.350 -0.001 0.000 0.296 197 T C -0.388 174.341 174.700 0.048 0.000 0.940 197 T CA 0.302 62.402 62.100 0.000 0.000 1.013 197 T CB -0.318 68.548 68.868 -0.005 0.000 0.912 197 T HN 0.700 nan 8.240 nan 0.000 0.484 198 H N 2.197 121.231 119.070 -0.060 0.000 2.895 198 H HA 0.273 4.829 4.556 -0.001 0.000 0.373 198 H C 1.003 176.323 175.328 -0.013 0.000 1.174 198 H CA -0.750 55.267 56.048 -0.052 0.000 1.144 198 H CB 1.798 31.518 29.762 -0.070 0.000 1.793 198 H HN 0.594 nan 8.280 nan 0.000 0.551 199 K N 0.992 121.107 120.400 -0.475 0.000 2.127 199 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 199 K C 1.093 177.650 176.600 -0.073 0.000 1.047 199 K CA 2.440 58.561 56.287 -0.276 0.000 0.927 199 K CB -0.298 32.003 32.500 -0.331 0.000 0.716 199 K HN 0.577 nan 8.250 nan 0.000 0.450 200 T N -1.783 112.817 114.554 0.077 0.000 3.228 200 T HA 0.048 4.397 4.350 -0.001 0.000 0.261 200 T C 0.483 175.252 174.700 0.115 0.000 1.171 200 T CA 0.130 62.333 62.100 0.171 0.000 1.056 200 T CB 0.002 69.055 68.868 0.310 0.000 0.938 200 T HN 0.121 nan 8.240 nan 0.000 0.539 201 S N 0.379 116.128 115.700 0.082 0.000 2.566 201 S HA 0.410 4.879 4.470 -0.001 0.000 0.273 201 S C 0.982 175.598 174.600 0.026 0.000 1.157 201 S CA -0.344 57.888 58.200 0.052 0.000 0.938 201 S CB 1.564 64.797 63.200 0.056 0.000 1.087 201 S HN 0.413 nan 8.310 nan 0.000 0.474 202 T N 0.660 115.225 114.554 0.017 0.000 3.051 202 T HA 0.137 4.486 4.350 -0.001 0.000 0.269 202 T C 0.559 175.262 174.700 0.005 0.000 1.127 202 T CA 0.492 62.596 62.100 0.007 0.000 1.107 202 T CB -0.161 68.710 68.868 0.006 0.000 0.898 202 T HN 0.342 nan 8.240 nan 0.000 0.517 203 S N 1.571 117.276 115.700 0.007 0.000 2.540 203 S HA 0.552 5.022 4.470 -0.001 0.000 0.275 203 S C -2.907 171.693 174.600 -0.001 0.000 1.123 203 S CA -1.304 56.896 58.200 0.001 0.000 0.907 203 S CB 1.903 65.102 63.200 -0.001 0.000 1.081 203 S HN 0.056 nan 8.310 nan 0.000 0.476 204 P HA 0.111 nan 4.420 nan 0.000 0.264 204 P C -0.791 176.492 177.300 -0.028 0.000 1.183 204 P CA 0.134 63.221 63.100 -0.023 0.000 0.763 204 P CB 0.136 31.815 31.700 -0.034 0.000 0.807 205 I N 2.931 123.479 120.570 -0.036 0.000 2.379 205 I HA 0.112 4.281 4.170 -0.001 0.000 0.290 205 I C 0.140 176.215 176.117 -0.069 0.000 1.063 205 I CA -0.437 60.837 61.300 -0.043 0.000 1.351 205 I CB 0.558 38.533 38.000 -0.042 0.000 1.410 205 I HN -0.008 nan 8.210 nan 0.000 0.505 206 V N 7.618 127.495 119.914 -0.062 0.000 2.472 206 V HA 0.448 4.567 4.120 -0.001 0.000 0.290 206 V C 0.159 176.208 176.094 -0.075 0.000 1.037 206 V CA -0.688 61.565 62.300 -0.078 0.000 0.908 206 V CB 1.705 33.491 31.823 -0.061 0.000 0.985 206 V HN 0.592 nan 8.190 nan 0.000 0.454 207 K N 2.468 122.808 120.400 -0.099 0.000 2.422 207 K HA 0.785 5.104 4.320 -0.001 0.000 0.251 207 K C -1.049 175.517 176.600 -0.057 0.000 0.933 207 K CA -0.525 55.718 56.287 -0.075 0.000 0.798 207 K CB 2.408 34.854 32.500 -0.090 0.000 1.238 207 K HN 0.668 nan 8.250 nan 0.000 0.428 208 S N 0.983 116.684 115.700 0.002 0.000 2.579 208 S HA 0.772 5.241 4.470 -0.001 0.000 0.272 208 S C -1.509 173.179 174.600 0.147 0.000 1.141 208 S CA -0.818 57.392 58.200 0.015 0.000 0.843 208 S CB 1.159 64.339 63.200 -0.033 0.000 1.122 208 S HN 0.529 nan 8.310 nan 0.000 0.468 209 F N -0.236 119.762 119.950 0.080 0.000 2.685 209 F HA 0.681 5.207 4.527 -0.001 0.000 0.315 209 F C -1.127 174.738 175.800 0.108 0.000 1.126 209 F CA -0.929 57.124 58.000 0.089 0.000 0.950 209 F CB 1.067 40.130 39.000 0.105 0.000 1.360 209 F HN 0.357 nan 8.300 nan 0.000 0.469 210 N N 1.825 120.668 118.700 0.238 0.000 2.372 210 N HA 0.250 4.990 4.740 -0.001 0.000 0.291 210 N C 0.570 176.271 175.510 0.318 0.000 1.024 210 N CA -0.599 52.528 53.050 0.127 0.000 0.873 210 N CB 2.392 40.919 38.487 0.066 0.000 1.206 210 N HN 0.683 nan 8.380 nan 0.000 0.486 211 R N 1.849 122.490 120.500 0.236 0.000 2.083 211 R HA -0.085 4.255 4.340 -0.001 0.000 0.237 211 R C -0.033 176.363 176.300 0.160 0.000 1.137 211 R CA 1.273 57.530 56.100 0.261 0.000 0.951 211 R CB -0.215 30.095 30.300 0.017 0.000 0.851 211 R HN 0.654 nan 8.270 nan 0.000 0.434 212 N N 1.557 120.306 118.700 0.083 0.000 2.663 212 N HA 0.058 4.798 4.740 -0.001 0.000 0.250 212 N C -0.699 174.851 175.510 0.066 0.000 1.129 212 N CA 0.196 53.280 53.050 0.056 0.000 0.995 212 N CB 1.322 39.820 38.487 0.018 0.000 1.324 212 N HN 0.242 nan 8.380 nan 0.000 0.512 213 E N 0.531 120.780 120.200 0.081 0.000 2.432 213 E HA 0.466 4.815 4.350 -0.001 0.000 0.279 213 E C -1.220 175.418 176.600 0.063 0.000 1.099 213 E CA -0.650 55.791 56.400 0.069 0.000 0.859 213 E CB 1.520 31.270 29.700 0.083 0.000 1.402 213 E HN 0.570 nan 8.360 nan 0.000 0.451 214 C N 0.000 119.330 119.300 0.050 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.044 59.018 0.042 0.000 1.963 214 C CB 0.000 27.769 27.740 0.048 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568