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 1j86_1_A DATA FIRST_RESID 1 DATA SEQUENCE VPQKPKVSLN PPWNRIFKGE NVTLTcNGNN FFEVSSTKWF HNGSLSEETN DATA SEQUENCE SSLNIVNAKF EDSGEYKcQH QQVNESEPVY LEVFSDWLLL QASAEVVMEG DATA SEQUENCE QPLFLRcHGW RNWDVYKVIY YKDGEALKYW YENHNISITN ATVEDSGTYY DATA SEQUENCE cTGKVWQLDY ESEPLNITVI KAPR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.066 176.094 -0.046 0.000 1.182 1 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 1 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 2 P HA 0.192 nan 4.420 nan 0.000 0.232 2 P C -0.084 177.205 177.300 -0.018 0.000 1.738 2 P CA 0.403 63.486 63.100 -0.029 0.000 0.948 2 P CB -0.272 31.412 31.700 -0.028 0.000 1.943 3 Q N 2.176 121.966 119.800 -0.017 0.000 3.170 3 Q HA 0.136 4.473 4.340 -0.005 0.000 0.346 3 Q C 0.143 176.152 176.000 0.016 0.000 1.333 3 Q CA 0.214 56.019 55.803 0.003 0.000 0.958 3 Q CB -0.175 28.559 28.738 -0.006 0.000 1.600 3 Q HN 0.505 nan 8.270 nan 0.000 0.482 4 K N -1.772 118.643 120.400 0.025 0.000 2.688 4 K HA 0.385 4.703 4.320 -0.005 0.000 0.270 4 K C -3.265 173.351 176.600 0.027 0.000 1.013 4 K CA -1.362 54.938 56.287 0.021 0.000 0.924 4 K CB 0.307 32.803 32.500 -0.005 0.000 1.378 4 K HN -0.191 nan 8.250 nan 0.000 0.402 5 P HA 0.031 nan 4.420 nan 0.000 0.268 5 P C -1.292 176.002 177.300 -0.011 0.000 1.208 5 P CA -0.256 62.858 63.100 0.024 0.000 0.777 5 P CB 0.460 32.121 31.700 -0.065 0.000 0.875 6 K N 2.122 122.524 120.400 0.004 0.000 2.483 6 K HA 0.364 4.681 4.320 -0.005 0.000 0.256 6 K C -1.162 175.442 176.600 0.006 0.000 0.961 6 K CA -0.637 55.650 56.287 0.001 0.000 0.873 6 K CB 0.599 33.103 32.500 0.007 0.000 1.107 6 K HN 0.087 nan 8.250 nan 0.000 0.432 7 V N 3.743 123.661 119.914 0.007 0.000 2.637 7 V HA 0.234 4.351 4.120 -0.005 0.000 0.296 7 V C 0.007 176.120 176.094 0.031 0.000 1.046 7 V CA 0.055 62.383 62.300 0.047 0.000 1.066 7 V CB 1.080 32.956 31.823 0.087 0.000 0.968 7 V HN 0.949 nan 8.190 nan 0.000 0.483 8 S N 6.109 121.828 115.700 0.031 0.000 2.542 8 S HA 0.808 5.275 4.470 -0.005 0.000 0.293 8 S C -1.116 173.457 174.600 -0.045 0.000 1.089 8 S CA -0.913 57.275 58.200 -0.020 0.000 0.961 8 S CB 1.621 64.803 63.200 -0.030 0.000 1.062 8 S HN 0.471 nan 8.310 nan 0.000 0.483 9 L N 2.135 123.299 121.223 -0.098 0.000 2.334 9 L HA 0.662 4.999 4.340 -0.005 0.000 0.276 9 L C -0.559 176.198 176.870 -0.189 0.000 1.014 9 L CA -0.906 53.853 54.840 -0.136 0.000 0.815 9 L CB 1.551 43.527 42.059 -0.138 0.000 1.268 9 L HN 0.823 nan 8.230 nan 0.000 0.428 10 N N 2.256 120.849 118.700 -0.177 0.000 2.519 10 N HA 0.448 5.185 4.740 -0.005 0.000 0.286 10 N C -2.833 172.580 175.510 -0.162 0.000 1.079 10 N CA -1.242 51.693 53.050 -0.192 0.000 0.878 10 N CB 2.279 40.678 38.487 -0.146 0.000 1.375 10 N HN 0.202 nan 8.380 nan 0.000 0.514 11 P HA 0.215 nan 4.420 nan 0.000 0.272 11 P C -1.964 175.018 177.300 -0.530 0.000 1.223 11 P CA -1.093 61.799 63.100 -0.348 0.000 0.784 11 P CB 0.574 32.149 31.700 -0.208 0.000 0.923 12 P HA -0.176 nan 4.420 nan 0.000 0.218 12 P C -0.470 176.494 177.300 -0.561 0.000 1.146 12 P CA 1.046 63.687 63.100 -0.766 0.000 0.820 12 P CB -0.274 30.797 31.700 -1.048 0.000 0.778 13 W N 2.018 123.270 121.300 -0.080 0.000 2.613 13 W HA -0.015 4.643 4.660 -0.004 0.000 0.342 13 W C 1.481 177.969 176.519 -0.053 0.000 1.416 13 W CA -0.744 56.554 57.345 -0.079 0.000 1.335 13 W CB -0.685 28.693 29.460 -0.137 0.000 1.396 13 W HN 0.117 nan 8.180 nan 0.000 0.572 14 N N 3.012 121.833 118.700 0.202 0.000 2.353 14 N HA -0.029 4.708 4.740 -0.005 0.000 0.185 14 N C -0.136 175.491 175.510 0.194 0.000 1.098 14 N CA 0.088 53.231 53.050 0.156 0.000 0.872 14 N CB 0.170 38.751 38.487 0.157 0.000 0.970 14 N HN 0.480 nan 8.380 nan 0.000 0.467 15 R N 1.356 121.954 120.500 0.163 0.000 2.360 15 R HA 0.572 4.909 4.340 -0.005 0.000 0.318 15 R C -0.311 175.964 176.300 -0.042 0.000 0.950 15 R CA -0.635 55.516 56.100 0.085 0.000 0.837 15 R CB 1.646 31.864 30.300 -0.136 0.000 1.165 15 R HN 0.209 nan 8.270 nan 0.000 0.458 16 I N -1.497 119.110 120.570 0.062 0.000 2.969 16 I HA 0.532 4.699 4.170 -0.005 0.000 0.307 16 I C -0.780 175.416 176.117 0.132 0.000 1.149 16 I CA -1.300 59.998 61.300 -0.004 0.000 1.008 16 I CB 1.960 40.000 38.000 0.066 0.000 1.232 16 I HN 0.353 nan 8.210 nan 0.000 0.435 17 F N 2.165 122.185 119.950 0.117 0.000 2.450 17 F HA 0.221 4.745 4.527 -0.005 0.000 0.339 17 F C 1.096 176.898 175.800 0.005 0.000 1.146 17 F CA -0.540 57.529 58.000 0.115 0.000 1.267 17 F CB 0.770 39.746 39.000 -0.040 0.000 1.178 17 F HN 0.546 nan 8.300 nan 0.000 0.585 18 K N 1.525 122.062 120.400 0.229 0.000 2.489 18 K HA 0.186 4.503 4.320 -0.005 0.000 0.278 18 K C 0.920 177.494 176.600 -0.043 0.000 1.000 18 K CA 0.968 57.219 56.287 -0.059 0.000 1.012 18 K CB 0.210 32.589 32.500 -0.203 0.000 0.903 18 K HN 0.893 nan 8.250 nan 0.000 0.485 19 G N 2.536 111.301 108.800 -0.059 0.000 2.217 19 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.246 19 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.246 19 G C -0.093 174.772 174.900 -0.058 0.000 0.990 19 G CA 0.311 45.375 45.100 -0.059 0.000 0.627 19 G HN 0.697 nan 8.290 nan 0.000 0.522 20 E N 0.424 120.606 120.200 -0.031 0.000 2.351 20 E HA 0.437 4.785 4.350 -0.005 0.000 0.255 20 E C -0.050 176.538 176.600 -0.019 0.000 1.188 20 E CA -0.603 55.790 56.400 -0.012 0.000 0.940 20 E CB 0.418 30.144 29.700 0.045 0.000 1.094 20 E HN 0.297 nan 8.360 nan 0.000 0.474 21 N N -0.062 118.625 118.700 -0.022 0.000 2.432 21 N HA 0.557 5.294 4.740 -0.005 0.000 0.292 21 N C -1.327 174.152 175.510 -0.051 0.000 1.193 21 N CA -0.494 52.530 53.050 -0.045 0.000 0.878 21 N CB 2.248 40.705 38.487 -0.050 0.000 1.252 21 N HN 0.165 nan 8.380 nan 0.000 0.520 22 V N -0.018 119.841 119.914 -0.091 0.000 3.108 22 V HA 0.411 4.529 4.120 -0.005 0.000 0.287 22 V C -1.511 174.479 176.094 -0.172 0.000 1.436 22 V CA -0.394 61.836 62.300 -0.116 0.000 1.001 22 V CB 2.260 34.016 31.823 -0.110 0.000 1.141 22 V HN 0.734 nan 8.190 nan 0.000 0.443 23 T N 7.033 121.482 114.554 -0.174 0.000 2.815 23 T HA 0.574 4.921 4.350 -0.005 0.000 0.289 23 T C -0.566 174.011 174.700 -0.206 0.000 1.000 23 T CA -0.292 61.688 62.100 -0.200 0.000 0.958 23 T CB 1.068 69.848 68.868 -0.146 0.000 0.944 23 T HN 0.545 nan 8.240 nan 0.000 0.442 24 L N 3.330 124.374 121.223 -0.300 0.000 2.305 24 L HA 0.513 4.850 4.340 -0.005 0.000 0.281 24 L C 0.312 177.163 176.870 -0.032 0.000 1.085 24 L CA -0.407 54.303 54.840 -0.215 0.000 0.813 24 L CB 0.953 42.753 42.059 -0.431 0.000 1.157 24 L HN 0.603 nan 8.230 nan 0.000 0.436 25 T N 1.410 116.041 114.554 0.129 0.000 2.848 25 T HA 0.183 4.530 4.350 -0.005 0.000 0.285 25 T C -0.777 174.072 174.700 0.248 0.000 0.995 25 T CA -0.376 61.843 62.100 0.199 0.000 0.970 25 T CB 1.555 70.468 68.868 0.075 0.000 0.976 25 T HN 0.572 nan 8.240 nan 0.000 0.441 26 c N 5.656 124.419 118.600 0.272 0.000 2.225 26 c HA 0.641 5.208 4.570 -0.005 0.000 0.328 26 c C -0.158 174.017 174.090 0.141 0.000 1.187 26 c CA -0.748 55.628 56.329 0.079 0.000 1.665 26 c CB -2.073 40.323 42.510 -0.190 0.000 2.253 26 c HN 1.005 nan 8.230 nan 0.000 0.497 27 N N 3.794 122.558 118.700 0.107 0.000 2.240 27 N HA 0.878 5.615 4.740 -0.005 0.000 0.302 27 N C -0.384 175.185 175.510 0.099 0.000 1.106 27 N CA -0.473 52.640 53.050 0.104 0.000 0.778 27 N CB 1.840 40.362 38.487 0.058 0.000 1.431 27 N HN 0.704 nan 8.380 nan 0.000 0.479 28 G N -0.266 108.585 108.800 0.085 0.000 2.682 28 G HA2 0.310 4.267 3.960 -0.005 0.000 0.303 28 G HA3 0.310 4.267 3.960 -0.005 0.000 0.303 28 G C -1.545 173.386 174.900 0.053 0.000 1.341 28 G CA -0.929 44.217 45.100 0.076 0.000 0.784 28 G HN 0.530 nan 8.290 nan 0.000 0.497 29 N N 1.591 120.330 118.700 0.064 0.000 2.470 29 N HA 0.092 4.830 4.740 -0.005 0.000 0.268 29 N C 0.009 175.576 175.510 0.094 0.000 1.136 29 N CA -0.217 52.876 53.050 0.071 0.000 0.961 29 N CB 0.863 39.394 38.487 0.073 0.000 1.067 29 N HN 0.401 nan 8.380 nan 0.000 0.468 30 N N 2.009 120.745 118.700 0.061 0.000 2.747 30 N HA -0.076 4.661 4.740 -0.005 0.000 0.252 30 N C 0.803 176.334 175.510 0.035 0.000 1.352 30 N CA 0.019 53.088 53.050 0.031 0.000 0.960 30 N CB -0.287 38.198 38.487 -0.003 0.000 1.303 30 N HN 0.490 nan 8.380 nan 0.000 0.518 31 F N 0.319 120.224 119.950 -0.075 0.000 2.128 31 F HA 0.123 4.648 4.527 -0.004 0.000 0.295 31 F C 0.344 175.936 175.800 -0.348 0.000 1.100 31 F CA 0.819 58.699 58.000 -0.201 0.000 1.260 31 F CB 0.168 39.060 39.000 -0.180 0.000 1.009 31 F HN -0.117 nan 8.300 nan 0.000 0.476 32 F N 0.760 120.734 119.950 0.040 0.000 2.495 32 F HA 0.305 4.829 4.527 -0.005 0.000 0.327 32 F C 0.329 176.086 175.800 -0.072 0.000 1.103 32 F CA -1.104 56.865 58.000 -0.053 0.000 0.949 32 F CB 1.027 40.047 39.000 0.034 0.000 1.142 32 F HN -0.285 nan 8.300 nan 0.000 0.457 33 E N 1.357 121.620 120.200 0.105 0.000 2.415 33 E HA 0.286 4.634 4.350 -0.005 0.000 0.262 33 E C -1.099 175.498 176.600 -0.004 0.000 1.038 33 E CA -0.045 56.367 56.400 0.020 0.000 0.921 33 E CB 1.154 30.857 29.700 0.005 0.000 0.950 33 E HN 0.240 nan 8.360 nan 0.000 0.438 34 V N 2.825 122.701 119.914 -0.063 0.000 2.419 34 V HA 0.040 4.157 4.120 -0.005 0.000 0.287 34 V C 0.677 176.743 176.094 -0.047 0.000 1.017 34 V CA -0.266 61.967 62.300 -0.111 0.000 0.844 34 V CB 1.277 32.906 31.823 -0.323 0.000 1.011 34 V HN 0.803 nan 8.190 nan 0.000 0.429 35 S N 2.406 118.100 115.700 -0.009 0.000 2.492 35 S HA 0.187 4.654 4.470 -0.005 0.000 0.218 35 S C 0.794 175.413 174.600 0.033 0.000 1.016 35 S CA 0.489 58.695 58.200 0.010 0.000 0.916 35 S CB 0.375 63.582 63.200 0.011 0.000 0.791 35 S HN 0.996 nan 8.310 nan 0.000 0.513 36 S N -0.215 115.515 115.700 0.050 0.000 2.651 36 S HA 0.806 5.274 4.470 -0.005 0.000 0.279 36 S C -0.862 173.814 174.600 0.126 0.000 1.148 36 S CA -0.533 57.712 58.200 0.075 0.000 0.837 36 S CB 1.697 64.929 63.200 0.053 0.000 1.138 36 S HN 0.231 nan 8.310 nan 0.000 0.478 37 T N 1.020 115.628 114.554 0.091 0.000 2.864 37 T HA 0.708 5.055 4.350 -0.005 0.000 0.299 37 T C -1.572 173.068 174.700 -0.099 0.000 1.166 37 T CA -0.790 61.307 62.100 -0.004 0.000 1.007 37 T CB 1.653 70.484 68.868 -0.061 0.000 1.219 37 T HN 0.562 nan 8.240 nan 0.000 0.506 38 K N 0.755 120.993 120.400 -0.271 0.000 2.502 38 K HA 0.537 4.854 4.320 -0.005 0.000 0.254 38 K C -1.824 174.450 176.600 -0.543 0.000 0.947 38 K CA -0.369 55.738 56.287 -0.300 0.000 0.834 38 K CB 1.097 33.532 32.500 -0.107 0.000 1.112 38 K HN 0.508 nan 8.250 nan 0.000 0.427 39 W N 3.702 124.744 121.300 -0.430 0.000 2.512 39 W HA 0.521 5.178 4.660 -0.005 0.000 0.335 39 W C -0.547 175.596 176.519 -0.626 0.000 1.088 39 W CA -0.429 56.733 57.345 -0.306 0.000 1.236 39 W CB 0.981 30.365 29.460 -0.127 0.000 1.307 39 W HN 0.374 nan 8.180 nan 0.000 0.567 40 F N 2.457 122.608 119.950 0.335 0.000 2.659 40 F HA 0.152 4.676 4.527 -0.005 0.000 0.342 40 F C -0.085 175.831 175.800 0.194 0.000 1.168 40 F CA -0.939 57.181 58.000 0.199 0.000 1.003 40 F CB 0.723 39.771 39.000 0.080 0.000 1.267 40 F HN 0.202 nan 8.300 nan 0.000 0.463 41 H N 4.248 123.384 119.070 0.110 0.000 2.562 41 H HA 0.298 4.851 4.556 -0.005 0.000 0.314 41 H C 0.379 175.649 175.328 -0.097 0.000 1.079 41 H CA -0.734 55.203 56.048 -0.184 0.000 1.349 41 H CB 0.578 30.242 29.762 -0.164 0.000 1.432 41 H HN 0.540 nan 8.280 nan 0.000 0.479 42 N N 3.717 122.454 118.700 0.062 0.000 2.698 42 N HA -0.212 4.525 4.740 -0.005 0.000 0.258 42 N C 1.212 176.742 175.510 0.034 0.000 0.978 42 N CA 1.487 54.518 53.050 -0.030 0.000 0.777 42 N CB -1.189 37.175 38.487 -0.205 0.000 0.907 42 N HN 1.030 nan 8.380 nan 0.000 0.543 43 G N -2.171 106.695 108.800 0.110 0.000 2.302 43 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.263 43 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.263 43 G C 0.295 175.345 174.900 0.251 0.000 0.995 43 G CA 0.811 45.988 45.100 0.128 0.000 0.622 43 G HN 0.581 nan 8.290 nan 0.000 0.538 44 S N 0.253 116.079 115.700 0.210 0.000 2.586 44 S HA 0.604 5.072 4.470 -0.005 0.000 0.274 44 S C 0.118 174.850 174.600 0.221 0.000 1.281 44 S CA -0.505 57.816 58.200 0.202 0.000 1.035 44 S CB 1.793 65.043 63.200 0.085 0.000 0.962 44 S HN 0.875 nan 8.310 nan 0.000 0.512 45 L N 3.135 124.432 121.223 0.124 0.000 2.410 45 L HA 0.366 4.703 4.340 -0.005 0.000 0.273 45 L C 0.497 177.313 176.870 -0.090 0.000 1.152 45 L CA 0.568 55.294 54.840 -0.191 0.000 0.855 45 L CB 0.767 42.744 42.059 -0.137 0.000 1.129 45 L HN 0.616 nan 8.230 nan 0.000 0.463 46 S N 2.858 118.496 115.700 -0.104 0.000 2.681 46 S HA 0.276 4.743 4.470 -0.005 0.000 0.270 46 S C 0.893 175.490 174.600 -0.005 0.000 1.209 46 S CA -0.197 58.009 58.200 0.009 0.000 0.988 46 S CB 0.696 63.943 63.200 0.078 0.000 1.006 46 S HN 0.831 nan 8.310 nan 0.000 0.558 47 E N -0.059 120.149 120.200 0.012 0.000 2.318 47 E HA 0.034 4.381 4.350 -0.005 0.000 0.193 47 E C -0.128 176.487 176.600 0.024 0.000 0.998 47 E CA 0.013 56.420 56.400 0.011 0.000 0.859 47 E CB 0.113 29.818 29.700 0.009 0.000 0.812 47 E HN 0.609 nan 8.360 nan 0.000 0.492 48 E N 1.122 121.337 120.200 0.026 0.000 2.480 48 E HA -0.066 4.281 4.350 -0.005 0.000 0.258 48 E C 0.170 176.868 176.600 0.164 0.000 0.984 48 E CA 0.635 57.056 56.400 0.036 0.000 0.930 48 E CB 0.622 30.263 29.700 -0.099 0.000 0.936 48 E HN 0.006 nan 8.360 nan 0.000 0.466 49 T N 1.194 115.829 114.554 0.135 0.000 3.043 49 T HA 0.232 4.579 4.350 -0.005 0.000 0.272 49 T C 0.123 174.931 174.700 0.180 0.000 0.990 49 T CA -0.612 61.581 62.100 0.155 0.000 0.897 49 T CB 0.039 68.955 68.868 0.080 0.000 1.111 49 T HN 0.242 nan 8.240 nan 0.000 0.529 50 N N 2.571 121.378 118.700 0.177 0.000 2.530 50 N HA 0.181 4.918 4.740 -0.005 0.000 0.277 50 N C 1.286 176.977 175.510 0.303 0.000 1.168 50 N CA 0.102 53.251 53.050 0.165 0.000 0.979 50 N CB 1.532 40.069 38.487 0.083 0.000 1.141 50 N HN 0.329 nan 8.380 nan 0.000 0.459 51 S N -0.689 115.159 115.700 0.247 0.000 2.571 51 S HA -0.056 4.412 4.470 -0.005 0.000 0.245 51 S C 0.325 175.147 174.600 0.370 0.000 0.976 51 S CA 0.228 58.613 58.200 0.308 0.000 0.954 51 S CB -0.092 63.228 63.200 0.200 0.000 0.756 51 S HN 0.380 nan 8.310 nan 0.000 0.535 52 S N 1.738 117.580 115.700 0.237 0.000 2.707 52 S HA 0.566 5.033 4.470 -0.005 0.000 0.312 52 S C -1.003 173.505 174.600 -0.153 0.000 1.116 52 S CA -0.781 57.467 58.200 0.080 0.000 1.078 52 S CB 1.467 64.674 63.200 0.012 0.000 0.997 52 S HN 0.379 nan 8.310 nan 0.000 0.477 53 L N 4.662 125.581 121.223 -0.507 0.000 2.257 53 L HA 0.516 4.854 4.340 -0.005 0.000 0.290 53 L C -0.615 175.921 176.870 -0.556 0.000 1.044 53 L CA -0.077 54.240 54.840 -0.872 0.000 0.810 53 L CB 0.262 41.154 42.059 -1.945 0.000 1.193 53 L HN 0.471 nan 8.230 nan 0.000 0.425 54 N N 6.172 124.644 118.700 -0.379 0.000 2.443 54 N HA 0.491 5.228 4.740 -0.005 0.000 0.295 54 N C -0.954 174.405 175.510 -0.251 0.000 1.076 54 N CA -0.281 52.606 53.050 -0.272 0.000 0.919 54 N CB 2.259 40.639 38.487 -0.178 0.000 1.176 54 N HN 0.552 nan 8.380 nan 0.000 0.487 55 I N 1.881 122.321 120.570 -0.217 0.000 2.411 55 I HA 0.244 4.411 4.170 -0.005 0.000 0.284 55 I C -0.633 175.421 176.117 -0.106 0.000 1.012 55 I CA -0.828 60.373 61.300 -0.165 0.000 1.119 55 I CB 1.712 39.596 38.000 -0.194 0.000 1.261 55 I HN -0.005 nan 8.210 nan 0.000 0.448 56 V N 6.123 125.992 119.914 -0.075 0.000 2.398 56 V HA 0.348 4.466 4.120 -0.005 0.000 0.286 56 V C 0.206 176.279 176.094 -0.036 0.000 1.026 56 V CA -0.806 61.461 62.300 -0.054 0.000 0.868 56 V CB 1.263 33.057 31.823 -0.049 0.000 0.982 56 V HN 0.862 nan 8.190 nan 0.000 0.443 57 N N 2.129 120.808 118.700 -0.035 0.000 2.671 57 N HA -0.174 4.563 4.740 -0.005 0.000 0.261 57 N C 0.375 175.872 175.510 -0.022 0.000 1.053 57 N CA 0.920 53.953 53.050 -0.028 0.000 0.732 57 N CB -0.464 38.012 38.487 -0.019 0.000 0.887 57 N HN 1.161 nan 8.380 nan 0.000 0.546 58 A N 0.714 123.518 122.820 -0.026 0.000 2.598 58 A HA 0.040 4.357 4.320 -0.005 0.000 0.239 58 A C 0.851 178.407 177.584 -0.046 0.000 1.032 58 A CA 0.671 52.697 52.037 -0.018 0.000 0.760 58 A CB 0.359 19.354 19.000 -0.008 0.000 0.946 58 A HN 0.407 nan 8.150 nan 0.000 0.512 59 K N 1.209 121.605 120.400 -0.007 0.000 2.210 59 K HA 0.534 4.851 4.320 -0.005 0.000 0.236 59 K C -0.037 176.557 176.600 -0.010 0.000 1.016 59 K CA -0.580 55.707 56.287 0.001 0.000 0.913 59 K CB 0.608 33.173 32.500 0.109 0.000 1.141 59 K HN 0.507 nan 8.250 nan 0.000 0.462 60 F N 1.196 121.209 119.950 0.106 0.000 2.234 60 F HA -0.087 4.437 4.527 -0.005 0.000 0.299 60 F C 1.700 177.564 175.800 0.106 0.000 1.087 60 F CA 0.988 59.047 58.000 0.099 0.000 1.340 60 F CB -0.173 38.864 39.000 0.061 0.000 1.031 60 F HN 0.575 nan 8.300 nan 0.000 0.500 61 E N 0.116 120.488 120.200 0.287 0.000 2.333 61 E HA -0.168 4.179 4.350 -0.005 0.000 0.198 61 E C 1.467 178.225 176.600 0.263 0.000 1.007 61 E CA 1.048 57.569 56.400 0.202 0.000 0.845 61 E CB -0.422 29.369 29.700 0.151 0.000 0.766 61 E HN 0.314 nan 8.360 nan 0.000 0.507 62 D N -0.061 120.503 120.400 0.274 0.000 2.317 62 D HA 0.031 4.668 4.640 -0.005 0.000 0.211 62 D C 0.363 176.902 176.300 0.398 0.000 0.966 62 D CA 0.309 54.521 54.000 0.353 0.000 0.876 62 D CB 0.074 40.991 40.800 0.194 0.000 0.927 62 D HN 0.013 nan 8.370 nan 0.000 0.519 63 S N -0.379 115.508 115.700 0.313 0.000 2.587 63 S HA 0.445 4.912 4.470 -0.005 0.000 0.260 63 S C 0.937 175.747 174.600 0.349 0.000 1.353 63 S CA 0.359 58.740 58.200 0.302 0.000 0.995 63 S CB 1.134 64.469 63.200 0.224 0.000 0.912 63 S HN 0.479 nan 8.310 nan 0.000 0.568 64 G N 0.288 109.276 108.800 0.313 0.000 2.280 64 G HA2 0.066 4.023 3.960 -0.005 0.000 0.277 64 G HA3 0.066 4.023 3.960 -0.005 0.000 0.277 64 G C -1.425 173.633 174.900 0.263 0.000 1.288 64 G CA -0.623 44.639 45.100 0.270 0.000 1.075 64 G HN 0.722 nan 8.290 nan 0.000 0.480 65 E N -0.157 120.114 120.200 0.119 0.000 2.145 65 E HA 0.631 4.979 4.350 -0.005 0.000 0.270 65 E C -1.414 175.089 176.600 -0.161 0.000 0.906 65 E CA -0.650 55.709 56.400 -0.068 0.000 0.761 65 E CB 1.056 30.767 29.700 0.017 0.000 1.116 65 E HN 0.424 nan 8.360 nan 0.000 0.408 66 Y N 3.043 123.319 120.300 -0.039 0.000 2.429 66 Y HA 0.379 4.926 4.550 -0.005 0.000 0.342 66 Y C -0.275 175.669 175.900 0.074 0.000 1.004 66 Y CA -0.635 57.515 58.100 0.084 0.000 1.075 66 Y CB 1.877 40.376 38.460 0.066 0.000 1.214 66 Y HN 0.404 nan 8.280 nan 0.000 0.455 67 K N 1.356 121.966 120.400 0.350 0.000 2.575 67 K HA 0.639 4.956 4.320 -0.005 0.000 0.255 67 K C -1.424 175.254 176.600 0.129 0.000 0.953 67 K CA -0.744 55.641 56.287 0.163 0.000 0.840 67 K CB 0.473 33.000 32.500 0.046 0.000 1.303 67 K HN 0.706 nan 8.250 nan 0.000 0.438 68 c N 0.641 119.099 118.600 -0.238 0.000 2.345 68 c HA 0.783 5.350 4.570 -0.005 0.000 0.370 68 c C -0.574 173.308 174.090 -0.347 0.000 1.209 68 c CA -0.466 55.499 56.329 -0.605 0.000 2.133 68 c CB 0.957 42.609 42.510 -1.429 0.000 2.293 68 c HN 1.037 nan 8.230 nan 0.000 0.544 69 Q N 0.793 120.373 119.800 -0.367 0.000 2.281 69 Q HA 0.428 4.766 4.340 -0.005 0.000 0.263 69 Q C -1.702 174.135 176.000 -0.272 0.000 0.989 69 Q CA -0.334 55.330 55.803 -0.231 0.000 0.852 69 Q CB 1.270 30.014 28.738 0.010 0.000 1.337 69 Q HN 0.942 nan 8.270 nan 0.000 0.418 70 H N 1.514 120.545 119.070 -0.065 0.000 2.544 70 H HA 0.252 4.805 4.556 -0.005 0.000 0.342 70 H C -0.457 174.846 175.328 -0.041 0.000 1.185 70 H CA -0.503 55.515 56.048 -0.051 0.000 1.264 70 H CB 1.604 31.345 29.762 -0.035 0.000 1.607 70 H HN 0.721 nan 8.280 nan 0.000 0.550 71 Q N 0.337 120.200 119.800 0.105 0.000 2.454 71 Q HA -0.037 4.301 4.340 -0.005 0.000 0.247 71 Q C -0.080 175.883 176.000 -0.062 0.000 1.028 71 Q CA 0.089 55.895 55.803 0.005 0.000 0.910 71 Q CB 0.450 29.177 28.738 -0.018 0.000 1.276 71 Q HN 0.654 nan 8.270 nan 0.000 0.489 72 Q N -1.525 118.203 119.800 -0.121 0.000 2.422 72 Q HA -0.228 4.109 4.340 -0.005 0.000 0.245 72 Q C -1.228 174.684 176.000 -0.147 0.000 0.922 72 Q CA 0.723 56.394 55.803 -0.220 0.000 1.192 72 Q CB -1.180 27.244 28.738 -0.522 0.000 1.641 72 Q HN 0.404 nan 8.270 nan 0.000 0.552 73 V N -0.123 119.761 119.914 -0.050 0.000 3.049 73 V HA 0.336 4.453 4.120 -0.005 0.000 0.309 73 V C 0.354 176.442 176.094 -0.011 0.000 1.148 73 V CA -1.174 61.124 62.300 -0.004 0.000 0.990 73 V CB 2.045 33.905 31.823 0.062 0.000 1.039 73 V HN 0.146 nan 8.190 nan 0.000 0.430 74 N N 1.230 119.922 118.700 -0.014 0.000 2.267 74 N HA 0.026 4.763 4.740 -0.005 0.000 0.226 74 N C -0.011 175.471 175.510 -0.048 0.000 1.314 74 N CA 0.114 53.145 53.050 -0.032 0.000 0.887 74 N CB 0.636 39.107 38.487 -0.027 0.000 1.120 74 N HN 0.783 nan 8.380 nan 0.000 0.440 75 E N 0.304 120.460 120.200 -0.073 0.000 2.316 75 E HA 0.044 4.391 4.350 -0.005 0.000 0.275 75 E C 0.048 176.594 176.600 -0.089 0.000 1.029 75 E CA -0.447 55.890 56.400 -0.106 0.000 0.871 75 E CB 0.629 30.240 29.700 -0.147 0.000 1.022 75 E HN 0.548 nan 8.360 nan 0.000 0.418 76 S N 3.258 118.896 115.700 -0.105 0.000 2.563 76 S HA -0.047 4.420 4.470 -0.005 0.000 0.269 76 S C 0.028 174.591 174.600 -0.061 0.000 1.364 76 S CA -0.527 57.622 58.200 -0.084 0.000 1.010 76 S CB 0.584 63.712 63.200 -0.120 0.000 0.877 76 S HN 0.434 nan 8.310 nan 0.000 0.549 77 E N 1.633 121.811 120.200 -0.037 0.000 2.392 77 E HA 0.380 4.728 4.350 -0.005 0.000 0.256 77 E C -2.366 174.212 176.600 -0.037 0.000 1.145 77 E CA -1.476 54.911 56.400 -0.022 0.000 0.929 77 E CB -0.234 29.467 29.700 0.001 0.000 0.998 77 E HN 0.494 nan 8.360 nan 0.000 0.442 78 P HA 0.171 nan 4.420 nan 0.000 0.276 78 P C -1.119 176.053 177.300 -0.212 0.000 1.244 78 P CA -0.361 62.636 63.100 -0.172 0.000 0.801 78 P CB 0.717 32.284 31.700 -0.222 0.000 1.006 79 V N 2.913 122.641 119.914 -0.309 0.000 2.569 79 V HA 0.294 4.411 4.120 -0.005 0.000 0.301 79 V C -1.180 174.763 176.094 -0.252 0.000 1.044 79 V CA -0.481 61.725 62.300 -0.157 0.000 0.874 79 V CB 1.038 32.872 31.823 0.019 0.000 1.002 79 V HN 0.392 nan 8.190 nan 0.000 0.424 80 Y N 5.410 125.816 120.300 0.175 0.000 2.341 80 Y HA 0.634 5.181 4.550 -0.004 0.000 0.340 80 Y C -0.060 175.969 175.900 0.214 0.000 0.997 80 Y CA -0.561 57.655 58.100 0.194 0.000 1.149 80 Y CB 1.603 40.153 38.460 0.150 0.000 1.171 80 Y HN 0.519 nan 8.280 nan 0.000 0.494 81 L N 4.051 125.505 121.223 0.385 0.000 2.317 81 L HA 0.537 4.874 4.340 -0.005 0.000 0.281 81 L C -0.752 176.320 176.870 0.337 0.000 1.024 81 L CA -0.703 54.332 54.840 0.326 0.000 0.810 81 L CB 1.666 43.912 42.059 0.312 0.000 1.240 81 L HN 0.716 nan 8.230 nan 0.000 0.427 82 E N 3.960 124.363 120.200 0.339 0.000 2.255 82 E HA 0.432 4.779 4.350 -0.005 0.000 0.256 82 E C -1.651 175.204 176.600 0.425 0.000 0.887 82 E CA -0.726 55.877 56.400 0.338 0.000 0.782 82 E CB 1.578 31.493 29.700 0.359 0.000 1.214 82 E HN 0.516 nan 8.360 nan 0.000 0.417 83 V N 5.513 125.581 119.914 0.258 0.000 2.508 83 V HA 0.257 4.374 4.120 -0.005 0.000 0.281 83 V C -0.182 176.060 176.094 0.246 0.000 1.041 83 V CA 0.190 62.630 62.300 0.233 0.000 1.016 83 V CB -0.206 31.600 31.823 -0.028 0.000 0.984 83 V HN 0.522 nan 8.190 nan 0.000 0.478 84 F N 1.920 121.975 119.950 0.175 0.000 2.631 84 F HA 0.734 5.258 4.527 -0.005 0.000 0.350 84 F C 0.535 176.580 175.800 0.410 0.000 1.080 84 F CA -1.196 56.997 58.000 0.322 0.000 1.026 84 F CB 1.866 41.081 39.000 0.358 0.000 1.347 84 F HN 0.350 nan 8.300 nan 0.000 0.501 85 S N 1.062 117.131 115.700 0.615 0.000 2.446 85 S HA 0.401 4.868 4.470 -0.005 0.000 0.230 85 S C -1.843 172.751 174.600 -0.011 0.000 1.051 85 S CA -0.417 57.948 58.200 0.275 0.000 1.113 85 S CB 0.048 63.411 63.200 0.271 0.000 1.184 85 S HN 0.741 nan 8.310 nan 0.000 0.435 86 D N 1.818 122.102 120.400 -0.194 0.000 2.713 86 D HA 0.244 4.882 4.640 -0.005 0.000 0.306 86 D C -0.123 175.921 176.300 -0.427 0.000 1.299 86 D CA -0.493 53.383 54.000 -0.205 0.000 0.823 86 D CB 0.579 41.506 40.800 0.211 0.000 1.353 86 D HN 0.461 nan 8.370 nan 0.000 0.447 87 W N 0.282 121.425 121.300 -0.260 0.000 2.409 87 W HA 0.243 4.901 4.660 -0.004 0.000 0.299 87 W C 0.835 177.374 176.519 0.034 0.000 1.203 87 W CA 0.424 57.573 57.345 -0.327 0.000 1.298 87 W CB 0.209 29.160 29.460 -0.848 0.000 1.127 87 W HN -0.004 nan 8.180 nan 0.000 0.528 88 L N 1.072 122.524 121.223 0.381 0.000 2.362 88 L HA 0.452 4.790 4.340 -0.005 0.000 0.275 88 L C -1.071 176.016 176.870 0.362 0.000 0.998 88 L CA -1.197 53.875 54.840 0.387 0.000 0.820 88 L CB 1.732 43.947 42.059 0.259 0.000 1.270 88 L HN -0.305 nan 8.230 nan 0.000 0.415 89 L N 4.187 125.511 121.223 0.170 0.000 2.362 89 L HA 0.532 4.870 4.340 -0.005 0.000 0.275 89 L C -1.075 175.657 176.870 -0.230 0.000 0.998 89 L CA -0.504 54.194 54.840 -0.238 0.000 0.820 89 L CB 1.868 43.343 42.059 -0.973 0.000 1.270 89 L HN 0.457 nan 8.230 nan 0.000 0.415 90 L N 4.845 125.953 121.223 -0.193 0.000 2.259 90 L HA 0.473 4.810 4.340 -0.005 0.000 0.288 90 L C -0.262 176.485 176.870 -0.204 0.000 1.051 90 L CA 0.296 55.062 54.840 -0.123 0.000 0.824 90 L CB 0.646 42.713 42.059 0.014 0.000 1.206 90 L HN 0.703 nan 8.230 nan 0.000 0.429 91 Q N 3.435 123.052 119.800 -0.305 0.000 2.227 91 Q HA 0.819 5.156 4.340 -0.005 0.000 0.245 91 Q C -0.792 175.147 176.000 -0.101 0.000 0.926 91 Q CA -0.642 54.977 55.803 -0.308 0.000 0.895 91 Q CB 1.843 30.111 28.738 -0.782 0.000 1.230 91 Q HN 0.803 nan 8.270 nan 0.000 0.450 92 A N 0.381 123.342 122.820 0.235 0.000 2.449 92 A HA 0.390 4.708 4.320 -0.005 0.000 0.302 92 A C 0.547 178.411 177.584 0.467 0.000 1.048 92 A CA -0.487 51.738 52.037 0.314 0.000 0.708 92 A CB 1.341 20.398 19.000 0.096 0.000 1.274 92 A HN 0.824 nan 8.150 nan 0.000 0.410 93 S N 0.665 116.606 115.700 0.402 0.000 2.400 93 S HA 0.268 4.735 4.470 -0.005 0.000 0.232 93 S C 0.794 175.421 174.600 0.045 0.000 1.025 93 S CA 1.262 59.532 58.200 0.117 0.000 0.993 93 S CB -0.220 63.053 63.200 0.123 0.000 0.808 93 S HN 2.436 nan 8.310 nan 0.000 0.478 94 A N -0.054 122.818 122.820 0.087 0.000 2.560 94 A HA 0.516 4.833 4.320 -0.005 0.000 0.300 94 A C 0.170 177.798 177.584 0.073 0.000 1.062 94 A CA -0.584 51.494 52.037 0.068 0.000 0.767 94 A CB 0.466 19.491 19.000 0.041 0.000 1.288 94 A HN 0.114 nan 8.150 nan 0.000 0.396 95 E N 0.304 120.558 120.200 0.090 0.000 2.274 95 E HA 0.039 4.386 4.350 -0.005 0.000 0.194 95 E C -0.006 176.643 176.600 0.081 0.000 0.996 95 E CA 1.246 57.699 56.400 0.090 0.000 0.840 95 E CB 0.164 29.932 29.700 0.114 0.000 0.772 95 E HN 0.434 nan 8.360 nan 0.000 0.491 96 V N 1.442 121.402 119.914 0.077 0.000 2.577 96 V HA 0.322 4.439 4.120 -0.005 0.000 0.303 96 V C -0.451 175.677 176.094 0.056 0.000 1.042 96 V CA -0.805 61.537 62.300 0.069 0.000 0.872 96 V CB 2.114 33.980 31.823 0.073 0.000 0.998 96 V HN -0.195 nan 8.190 nan 0.000 0.423 97 V N 4.854 124.798 119.914 0.051 0.000 2.841 97 V HA 0.486 4.604 4.120 -0.005 0.000 0.310 97 V C -0.186 175.933 176.094 0.042 0.000 1.090 97 V CA -0.690 61.635 62.300 0.043 0.000 0.930 97 V CB 2.156 34.002 31.823 0.039 0.000 1.014 97 V HN 0.868 nan 8.190 nan 0.000 0.425 98 M N 3.207 122.828 119.600 0.035 0.000 2.219 98 M HA 0.219 4.696 4.480 -0.005 0.000 0.353 98 M C 0.392 176.712 176.300 0.034 0.000 1.304 98 M CA 0.268 55.587 55.300 0.033 0.000 1.115 98 M CB 0.084 32.699 32.600 0.026 0.000 1.664 98 M HN 0.774 nan 8.290 nan 0.000 0.459 99 E N 2.731 122.953 120.200 0.036 0.000 2.608 99 E HA 0.145 4.492 4.350 -0.005 0.000 0.259 99 E C 0.932 177.552 176.600 0.033 0.000 0.951 99 E CA 1.179 57.602 56.400 0.037 0.000 0.945 99 E CB 0.051 29.772 29.700 0.036 0.000 0.916 99 E HN 0.921 nan 8.360 nan 0.000 0.477 100 G N 3.491 112.313 108.800 0.037 0.000 2.308 100 G HA2 -0.236 3.722 3.960 -0.005 0.000 0.221 100 G HA3 -0.236 3.722 3.960 -0.005 0.000 0.221 100 G C 0.197 175.117 174.900 0.034 0.000 1.032 100 G CA 0.072 45.192 45.100 0.034 0.000 0.623 100 G HN 0.552 nan 8.290 nan 0.000 0.506 101 Q N 1.801 121.621 119.800 0.032 0.000 2.471 101 Q HA 0.400 4.738 4.340 -0.005 0.000 0.223 101 Q C -2.098 173.925 176.000 0.039 0.000 1.045 101 Q CA -1.201 54.620 55.803 0.029 0.000 0.956 101 Q CB 0.519 29.272 28.738 0.024 0.000 1.249 101 Q HN 0.417 nan 8.270 nan 0.000 0.549 102 P HA 0.179 nan 4.420 nan 0.000 0.278 102 P C -0.931 176.406 177.300 0.062 0.000 1.238 102 P CA -0.402 62.733 63.100 0.059 0.000 0.794 102 P CB 0.768 32.502 31.700 0.056 0.000 0.955 103 L N 4.098 125.365 121.223 0.072 0.000 2.372 103 L HA 0.558 4.895 4.340 -0.005 0.000 0.274 103 L C -1.644 175.263 176.870 0.062 0.000 0.988 103 L CA -0.724 54.139 54.840 0.038 0.000 0.833 103 L CB 1.003 43.047 42.059 -0.025 0.000 1.236 103 L HN 0.174 nan 8.230 nan 0.000 0.410 104 F N 5.810 125.720 119.950 -0.065 0.000 2.445 104 F HA 0.605 5.130 4.527 -0.003 0.000 0.348 104 F C -1.094 174.676 175.800 -0.049 0.000 1.125 104 F CA -0.468 57.506 58.000 -0.043 0.000 0.983 104 F CB 1.013 40.050 39.000 0.062 0.000 1.198 104 F HN 0.347 nan 8.300 nan 0.000 0.436 105 L N 5.760 126.604 121.223 -0.632 0.000 2.352 105 L HA 0.666 5.003 4.340 -0.005 0.000 0.269 105 L C -0.431 176.067 176.870 -0.619 0.000 1.034 105 L CA -0.982 53.522 54.840 -0.559 0.000 0.806 105 L CB 1.970 43.569 42.059 -0.767 0.000 1.244 105 L HN 0.581 nan 8.230 nan 0.000 0.447 106 R N 0.937 121.234 120.500 -0.338 0.000 2.561 106 R HA 0.273 4.610 4.340 -0.005 0.000 0.266 106 R C -1.851 174.383 176.300 -0.110 0.000 1.091 106 R CA -0.591 55.356 56.100 -0.254 0.000 0.927 106 R CB 1.708 31.731 30.300 -0.461 0.000 1.240 106 R HN 0.690 nan 8.270 nan 0.000 0.449 107 c N 4.698 123.275 118.600 -0.038 0.000 2.136 107 c HA 0.368 4.935 4.570 -0.005 0.000 0.381 107 c C -0.274 173.799 174.090 -0.029 0.000 1.039 107 c CA -0.403 55.865 56.329 -0.103 0.000 1.491 107 c CB -1.493 40.838 42.510 -0.298 0.000 1.663 107 c HN 0.757 nan 8.230 nan 0.000 0.470 108 H N 2.153 121.110 119.070 -0.187 0.000 2.767 108 H HA 0.455 5.008 4.556 -0.005 0.000 0.316 108 H C 0.637 176.036 175.328 0.118 0.000 1.059 108 H CA 1.091 57.060 56.048 -0.130 0.000 1.461 108 H CB 0.864 30.401 29.762 -0.375 0.000 1.475 108 H HN 0.735 nan 8.280 nan 0.000 0.531 109 G N 4.874 113.649 108.800 -0.042 0.000 2.400 109 G HA2 0.102 4.059 3.960 -0.005 0.000 0.301 109 G HA3 0.102 4.059 3.960 -0.005 0.000 0.301 109 G C -0.586 174.371 174.900 0.095 0.000 1.154 109 G CA -0.918 44.264 45.100 0.137 0.000 0.852 109 G HN 0.766 nan 8.290 nan 0.000 0.511 110 W N 2.846 124.107 121.300 -0.066 0.000 2.391 110 W HA -0.001 4.656 4.660 -0.004 0.000 0.339 110 W C 0.247 176.644 176.519 -0.204 0.000 1.252 110 W CA 0.184 57.202 57.345 -0.545 0.000 1.304 110 W CB 0.263 29.197 29.460 -0.877 0.000 1.179 110 W HN 0.544 nan 8.180 nan 0.000 0.567 111 R N 4.796 124.666 120.500 -1.051 0.000 3.322 111 R HA -0.305 4.032 4.340 -0.005 0.000 0.253 111 R C 0.818 177.038 176.300 -0.133 0.000 0.987 111 R CA 1.215 56.969 56.100 -0.577 0.000 0.666 111 R CB -2.353 27.680 30.300 -0.446 0.000 1.072 111 R HN 0.783 nan 8.270 nan 0.000 0.447 112 N N -1.867 116.768 118.700 -0.109 0.000 2.758 112 N HA -0.257 4.480 4.740 -0.005 0.000 0.245 112 N C 0.150 175.683 175.510 0.038 0.000 1.059 112 N CA 1.609 54.683 53.050 0.039 0.000 0.900 112 N CB -0.504 38.012 38.487 0.050 0.000 1.145 112 N HN 0.521 nan 8.380 nan 0.000 0.590 113 W N 2.225 123.489 121.300 -0.060 0.000 2.364 113 W HA -0.086 4.571 4.660 -0.004 0.000 0.343 113 W C 0.308 176.831 176.519 0.006 0.000 1.237 113 W CA 0.767 58.115 57.345 0.006 0.000 1.319 113 W CB 0.284 29.800 29.460 0.093 0.000 1.179 113 W HN 0.091 nan 8.180 nan 0.000 0.578 114 D N 2.301 122.633 120.400 -0.113 0.000 2.341 114 D HA 0.202 4.839 4.640 -0.005 0.000 0.245 114 D C -0.392 175.863 176.300 -0.075 0.000 1.106 114 D CA -0.017 53.899 54.000 -0.140 0.000 0.905 114 D CB 1.456 42.046 40.800 -0.351 0.000 1.202 114 D HN -0.095 nan 8.370 nan 0.000 0.426 115 V N 2.062 121.915 119.914 -0.101 0.000 2.495 115 V HA 0.344 4.461 4.120 -0.005 0.000 0.298 115 V C -0.587 175.447 176.094 -0.101 0.000 1.031 115 V CA -0.780 61.523 62.300 0.005 0.000 0.871 115 V CB 0.707 32.628 31.823 0.163 0.000 0.988 115 V HN 0.401 nan 8.190 nan 0.000 0.432 116 Y N 1.660 122.115 120.300 0.257 0.000 2.631 116 Y HA 0.511 5.058 4.550 -0.005 0.000 0.328 116 Y C 0.879 176.880 175.900 0.168 0.000 1.118 116 Y CA -1.406 56.813 58.100 0.199 0.000 1.206 116 Y CB 0.835 39.395 38.460 0.166 0.000 1.337 116 Y HN 0.430 nan 8.280 nan 0.000 0.515 117 K N -0.009 120.588 120.400 0.327 0.000 3.356 117 K HA -0.151 4.166 4.320 -0.005 0.000 0.270 117 K C -1.090 175.651 176.600 0.235 0.000 0.901 117 K CA 0.195 56.636 56.287 0.257 0.000 0.688 117 K CB -1.921 30.724 32.500 0.241 0.000 1.460 117 K HN 0.392 nan 8.250 nan 0.000 0.458 118 V N 1.846 121.867 119.914 0.178 0.000 2.555 118 V HA 0.242 4.359 4.120 -0.005 0.000 0.286 118 V C 1.062 177.206 176.094 0.084 0.000 1.044 118 V CA -0.017 62.317 62.300 0.057 0.000 1.026 118 V CB 0.864 32.639 31.823 -0.080 0.000 0.981 118 V HN 0.201 nan 8.190 nan 0.000 0.480 119 I N 4.919 125.474 120.570 -0.024 0.000 2.545 119 I HA 0.458 4.625 4.170 -0.005 0.000 0.292 119 I C -1.239 174.719 176.117 -0.265 0.000 1.040 119 I CA -0.722 60.544 61.300 -0.057 0.000 1.068 119 I CB 2.243 40.180 38.000 -0.106 0.000 1.251 119 I HN 0.455 nan 8.210 nan 0.000 0.424 120 Y N 4.399 124.571 120.300 -0.213 0.000 2.377 120 Y HA 0.496 5.043 4.550 -0.005 0.000 0.339 120 Y C -0.858 174.799 175.900 -0.404 0.000 1.011 120 Y CA -0.510 57.474 58.100 -0.192 0.000 1.093 120 Y CB 1.501 39.881 38.460 -0.134 0.000 1.201 120 Y HN 0.290 nan 8.280 nan 0.000 0.455 121 Y N 1.981 122.110 120.300 -0.286 0.000 2.341 121 Y HA 0.407 4.954 4.550 -0.006 0.000 0.338 121 Y C -0.095 175.616 175.900 -0.314 0.000 0.965 121 Y CA -1.369 56.486 58.100 -0.409 0.000 1.108 121 Y CB 1.709 39.632 38.460 -0.894 0.000 1.180 121 Y HN 0.352 nan 8.280 nan 0.000 0.458 122 K N 3.795 124.105 120.400 -0.150 0.000 2.449 122 K HA 0.228 4.545 4.320 -0.005 0.000 0.257 122 K C -1.194 175.294 176.600 -0.187 0.000 0.989 122 K CA -0.317 55.709 56.287 -0.434 0.000 0.916 122 K CB 0.372 32.490 32.500 -0.636 0.000 1.136 122 K HN 0.782 nan 8.250 nan 0.000 0.439 123 D N 3.695 124.039 120.400 -0.093 0.000 2.872 123 D HA -0.144 4.493 4.640 -0.005 0.000 0.248 123 D C 0.726 177.077 176.300 0.086 0.000 1.104 123 D CA 1.395 55.400 54.000 0.008 0.000 0.784 123 D CB -1.123 39.657 40.800 -0.034 0.000 1.036 123 D HN 1.079 nan 8.370 nan 0.000 0.426 124 G N -0.227 108.697 108.800 0.206 0.000 2.300 124 G HA2 -0.381 3.577 3.960 -0.005 0.000 0.267 124 G HA3 -0.381 3.577 3.960 -0.005 0.000 0.267 124 G C 0.279 175.321 174.900 0.237 0.000 0.980 124 G CA 1.145 46.389 45.100 0.240 0.000 0.635 124 G HN 0.495 nan 8.290 nan 0.000 0.552 125 E N 0.459 120.754 120.200 0.158 0.000 2.266 125 E HA 0.598 4.946 4.350 -0.005 0.000 0.277 125 E C 0.345 176.987 176.600 0.070 0.000 1.018 125 E CA 0.132 56.597 56.400 0.109 0.000 0.840 125 E CB 1.509 31.225 29.700 0.027 0.000 1.082 125 E HN 0.612 nan 8.360 nan 0.000 0.395 126 A N 3.899 126.693 122.820 -0.042 0.000 2.302 126 A HA 0.271 4.588 4.320 -0.005 0.000 0.295 126 A C 0.398 177.830 177.584 -0.253 0.000 1.235 126 A CA -0.484 51.314 52.037 -0.399 0.000 0.876 126 A CB -0.244 18.472 19.000 -0.474 0.000 1.133 126 A HN 0.593 nan 8.150 nan 0.000 0.533 127 L N 4.167 125.281 121.223 -0.181 0.000 2.449 127 L HA -0.040 4.297 4.340 -0.005 0.000 0.266 127 L C 1.387 178.285 176.870 0.046 0.000 1.321 127 L CA -0.108 54.759 54.840 0.046 0.000 1.194 127 L CB -0.682 41.515 42.059 0.230 0.000 1.384 127 L HN 0.868 nan 8.230 nan 0.000 0.438 128 K N 1.394 121.701 120.400 -0.156 0.000 1.987 128 K HA -0.244 4.074 4.320 -0.005 0.000 0.216 128 K C 1.729 178.313 176.600 -0.027 0.000 1.051 128 K CA 1.960 58.134 56.287 -0.187 0.000 0.942 128 K CB -0.362 31.924 32.500 -0.356 0.000 0.722 128 K HN 0.367 nan 8.250 nan 0.000 0.444 129 Y N -0.253 120.056 120.300 0.015 0.000 2.073 129 Y HA -0.322 4.227 4.550 -0.002 0.000 0.270 129 Y C 2.271 178.113 175.900 -0.096 0.000 1.226 129 Y CA 1.364 59.402 58.100 -0.103 0.000 1.117 129 Y CB -0.742 37.558 38.460 -0.266 0.000 0.939 129 Y HN 0.281 nan 8.280 nan 0.000 0.504 130 W N -1.808 119.610 121.300 0.197 0.000 2.538 130 W HA -0.199 4.457 4.660 -0.006 0.000 0.254 130 W C 2.161 178.788 176.519 0.181 0.000 1.249 130 W CA 0.746 58.171 57.345 0.132 0.000 1.253 130 W CB -0.889 28.601 29.460 0.050 0.000 1.130 130 W HN 0.147 nan 8.180 nan 0.000 0.618 131 Y N 1.789 122.215 120.300 0.210 0.000 2.173 131 Y HA -0.357 4.192 4.550 -0.001 0.000 0.282 131 Y C 2.022 178.014 175.900 0.152 0.000 1.192 131 Y CA 2.123 60.311 58.100 0.147 0.000 1.176 131 Y CB -0.677 37.826 38.460 0.072 0.000 0.969 131 Y HN 0.125 nan 8.280 nan 0.000 0.519 132 E N -0.031 120.239 120.200 0.117 0.000 2.017 132 E HA -0.176 4.171 4.350 -0.005 0.000 0.193 132 E C 0.601 177.237 176.600 0.059 0.000 0.997 132 E CA 0.865 57.273 56.400 0.013 0.000 0.804 132 E CB -0.297 29.427 29.700 0.041 0.000 0.757 132 E HN 0.413 nan 8.360 nan 0.000 0.448 133 N N 0.273 119.066 118.700 0.154 0.000 2.453 133 N HA -0.068 4.670 4.740 -0.005 0.000 0.253 133 N C 0.687 176.342 175.510 0.242 0.000 1.252 133 N CA 0.331 53.506 53.050 0.208 0.000 0.917 133 N CB 0.694 39.358 38.487 0.294 0.000 1.117 133 N HN 0.181 nan 8.380 nan 0.000 0.442 134 H N 1.258 120.408 119.070 0.134 0.000 2.343 134 H HA -0.027 4.526 4.556 -0.004 0.000 0.303 134 H C 0.181 175.637 175.328 0.213 0.000 1.068 134 H CA 1.434 57.566 56.048 0.141 0.000 1.359 134 H CB 0.298 30.118 29.762 0.098 0.000 1.402 134 H HN 0.752 nan 8.280 nan 0.000 0.515 135 N N -0.656 118.089 118.700 0.074 0.000 2.619 135 N HA 0.281 5.018 4.740 -0.005 0.000 0.294 135 N C -1.278 173.984 175.510 -0.414 0.000 1.279 135 N CA -0.797 52.140 53.050 -0.188 0.000 0.867 135 N CB 1.346 39.694 38.487 -0.232 0.000 1.329 135 N HN 0.126 nan 8.380 nan 0.000 0.557 136 I N -0.128 119.887 120.570 -0.925 0.000 2.382 136 I HA 0.330 4.497 4.170 -0.005 0.000 0.286 136 I C -0.467 175.067 176.117 -0.972 0.000 1.002 136 I CA -0.728 59.868 61.300 -1.173 0.000 1.135 136 I CB 1.558 38.476 38.000 -1.804 0.000 1.288 136 I HN 0.501 nan 8.210 nan 0.000 0.448 137 S N 7.770 123.231 115.700 -0.398 0.000 2.552 137 S HA 0.667 5.135 4.470 -0.005 0.000 0.314 137 S C -0.722 173.989 174.600 0.186 0.000 1.099 137 S CA -0.480 57.682 58.200 -0.064 0.000 1.070 137 S CB 0.599 63.949 63.200 0.250 0.000 0.998 137 S HN 0.480 nan 8.310 nan 0.000 0.474 138 I N 5.287 125.925 120.570 0.115 0.000 2.437 138 I HA 0.202 4.370 4.170 -0.005 0.000 0.279 138 I C 1.608 177.807 176.117 0.136 0.000 1.028 138 I CA -0.646 60.759 61.300 0.176 0.000 1.142 138 I CB 1.642 39.713 38.000 0.119 0.000 1.266 138 I HN 0.793 nan 8.210 nan 0.000 0.461 139 T N 1.968 116.604 114.554 0.136 0.000 2.580 139 T HA -0.127 4.220 4.350 -0.005 0.000 0.265 139 T C 0.959 175.704 174.700 0.075 0.000 1.063 139 T CA 1.178 63.337 62.100 0.098 0.000 1.170 139 T CB -0.151 68.765 68.868 0.081 0.000 0.863 139 T HN 0.405 nan 8.240 nan 0.000 0.418 140 N N 2.288 121.031 118.700 0.072 0.000 2.501 140 N HA 0.621 5.359 4.740 -0.005 0.000 0.245 140 N C -0.400 175.151 175.510 0.067 0.000 0.974 140 N CA -0.132 52.953 53.050 0.058 0.000 0.941 140 N CB 1.480 39.995 38.487 0.046 0.000 1.122 140 N HN 0.668 nan 8.380 nan 0.000 0.507 141 A N 2.024 124.881 122.820 0.062 0.000 2.386 141 A HA 0.543 4.860 4.320 -0.005 0.000 0.246 141 A C 0.304 177.927 177.584 0.065 0.000 1.089 141 A CA 0.247 52.324 52.037 0.066 0.000 0.790 141 A CB 0.355 19.389 19.000 0.056 0.000 1.042 141 A HN 0.516 nan 8.150 nan 0.000 0.497 142 T N -0.110 114.488 114.554 0.074 0.000 2.903 142 T HA 0.316 4.663 4.350 -0.005 0.000 0.299 142 T C 0.810 175.554 174.700 0.072 0.000 1.093 142 T CA -0.039 62.102 62.100 0.069 0.000 1.002 142 T CB 1.622 70.535 68.868 0.075 0.000 1.127 142 T HN 0.783 nan 8.240 nan 0.000 0.488 143 V N 1.209 121.160 119.914 0.061 0.000 2.913 143 V HA -0.063 4.054 4.120 -0.005 0.000 0.260 143 V C 2.095 178.230 176.094 0.067 0.000 1.098 143 V CA 2.071 64.407 62.300 0.061 0.000 1.121 143 V CB -0.412 31.440 31.823 0.048 0.000 0.714 143 V HN 0.945 nan 8.190 nan 0.000 0.487 144 E N -0.770 119.472 120.200 0.071 0.000 2.216 144 E HA -0.180 4.168 4.350 -0.005 0.000 0.192 144 E C 1.493 178.150 176.600 0.095 0.000 0.988 144 E CA 0.902 57.346 56.400 0.073 0.000 0.834 144 E CB -0.030 29.713 29.700 0.071 0.000 0.772 144 E HN 0.621 nan 8.360 nan 0.000 0.479 145 D N 0.810 121.283 120.400 0.122 0.000 2.378 145 D HA -0.027 4.610 4.640 -0.005 0.000 0.222 145 D C 0.151 176.582 176.300 0.219 0.000 0.980 145 D CA 0.320 54.429 54.000 0.181 0.000 0.907 145 D CB 0.147 41.050 40.800 0.172 0.000 0.899 145 D HN 0.006 nan 8.370 nan 0.000 0.527 146 S N -0.380 115.407 115.700 0.146 0.000 2.585 146 S HA 0.509 4.976 4.470 -0.005 0.000 0.273 146 S C 0.734 175.390 174.600 0.093 0.000 1.339 146 S CA 0.033 58.320 58.200 0.145 0.000 1.028 146 S CB 1.697 64.955 63.200 0.096 0.000 0.906 146 S HN 0.430 nan 8.310 nan 0.000 0.528 147 G N 0.687 109.548 108.800 0.101 0.000 2.369 147 G HA2 0.299 4.257 3.960 -0.005 0.000 0.293 147 G HA3 0.299 4.257 3.960 -0.005 0.000 0.293 147 G C -0.678 174.239 174.900 0.029 0.000 1.301 147 G CA -0.384 44.712 45.100 -0.007 0.000 0.913 147 G HN 0.898 nan 8.290 nan 0.000 0.540 148 T N -1.021 113.525 114.554 -0.013 0.000 2.744 148 T HA 0.706 5.054 4.350 -0.005 0.000 0.291 148 T C -0.555 174.188 174.700 0.072 0.000 0.957 148 T CA -0.287 61.873 62.100 0.099 0.000 1.002 148 T CB 0.582 69.516 68.868 0.111 0.000 0.919 148 T HN 0.522 nan 8.240 nan 0.000 0.468 149 Y N 2.692 123.093 120.300 0.168 0.000 2.568 149 Y HA 0.684 5.232 4.550 -0.003 0.000 0.327 149 Y C -0.240 175.845 175.900 0.309 0.000 1.163 149 Y CA -0.809 57.393 58.100 0.170 0.000 1.219 149 Y CB 1.649 40.159 38.460 0.083 0.000 1.308 149 Y HN 0.907 nan 8.280 nan 0.000 0.503 150 Y N -1.474 119.030 120.300 0.339 0.000 2.554 150 Y HA 0.493 5.038 4.550 -0.007 0.000 0.338 150 Y C -1.394 174.644 175.900 0.231 0.000 1.247 150 Y CA -2.242 55.989 58.100 0.219 0.000 1.255 150 Y CB -0.253 38.285 38.460 0.131 0.000 1.346 150 Y HN 0.823 nan 8.280 nan 0.000 0.481 151 c N 0.667 119.357 118.600 0.149 0.000 2.407 151 c HA 0.962 5.530 4.570 -0.005 0.000 0.366 151 c C -0.135 174.027 174.090 0.119 0.000 1.213 151 c CA -0.388 55.884 56.329 -0.094 0.000 2.011 151 c CB 1.525 43.711 42.510 -0.540 0.000 2.306 151 c HN 1.167 nan 8.230 nan 0.000 0.527 152 T N 0.370 114.973 114.554 0.082 0.000 2.937 152 T HA 0.731 5.078 4.350 -0.005 0.000 0.297 152 T C -0.323 174.448 174.700 0.120 0.000 0.991 152 T CA 0.312 62.520 62.100 0.179 0.000 0.990 152 T CB 0.552 69.604 68.868 0.306 0.000 0.991 152 T HN 1.634 nan 8.240 nan 0.000 0.440 153 G N 3.020 111.916 108.800 0.159 0.000 2.742 153 G HA2 0.491 4.449 3.960 -0.005 0.000 0.296 153 G HA3 0.491 4.449 3.960 -0.005 0.000 0.296 153 G C -1.387 173.667 174.900 0.256 0.000 1.436 153 G CA -0.822 44.382 45.100 0.173 0.000 0.928 153 G HN 0.756 nan 8.290 nan 0.000 0.520 154 K N 0.977 121.529 120.400 0.255 0.000 2.379 154 K HA 0.458 4.775 4.320 -0.005 0.000 0.284 154 K C -0.737 176.079 176.600 0.360 0.000 1.044 154 K CA -0.192 56.266 56.287 0.285 0.000 0.974 154 K CB 0.771 33.427 32.500 0.260 0.000 0.962 154 K HN 0.169 nan 8.250 nan 0.000 0.474 155 V N 6.779 126.918 119.914 0.376 0.000 2.409 155 V HA 0.187 4.304 4.120 -0.005 0.000 0.290 155 V C -0.415 175.827 176.094 0.247 0.000 1.017 155 V CA -0.814 61.687 62.300 0.334 0.000 0.841 155 V CB 0.972 32.949 31.823 0.257 0.000 1.003 155 V HN 1.118 nan 8.190 nan 0.000 0.426 156 W N 7.105 128.419 121.300 0.023 0.000 5.721 156 W HA -0.293 4.365 4.660 -0.003 0.000 0.406 156 W C 0.526 177.020 176.519 -0.042 0.000 1.576 156 W CA 1.000 58.259 57.345 -0.144 0.000 0.977 156 W CB -0.587 28.512 29.460 -0.601 0.000 2.771 156 W HN 0.998 nan 8.180 nan 0.000 1.435 157 Q N -1.455 118.281 119.800 -0.107 0.000 2.424 157 Q HA -0.206 4.132 4.340 -0.005 0.000 0.234 157 Q C -0.267 175.565 176.000 -0.280 0.000 0.748 157 Q CA 1.368 56.988 55.803 -0.305 0.000 1.286 157 Q CB -1.557 26.772 28.738 -0.682 0.000 1.494 157 Q HN 0.514 nan 8.270 nan 0.000 0.683 158 L N 0.481 121.596 121.223 -0.179 0.000 2.409 158 L HA 0.480 4.817 4.340 -0.005 0.000 0.262 158 L C -0.383 176.246 176.870 -0.400 0.000 0.992 158 L CA -1.084 53.548 54.840 -0.347 0.000 0.817 158 L CB 1.864 43.602 42.059 -0.535 0.000 1.350 158 L HN -0.076 nan 8.230 nan 0.000 0.411 159 D N 1.077 121.155 120.400 -0.536 0.000 2.304 159 D HA 0.471 5.109 4.640 -0.005 0.000 0.247 159 D C -1.148 174.704 176.300 -0.748 0.000 1.089 159 D CA 0.357 54.135 54.000 -0.370 0.000 0.910 159 D CB 1.581 42.261 40.800 -0.200 0.000 1.199 159 D HN 0.175 nan 8.370 nan 0.000 0.426 160 Y N -0.512 119.775 120.300 -0.021 0.000 2.689 160 Y HA 0.343 4.891 4.550 -0.003 0.000 0.333 160 Y C -0.119 175.821 175.900 0.067 0.000 1.190 160 Y CA -1.065 57.041 58.100 0.009 0.000 1.063 160 Y CB 1.708 40.195 38.460 0.045 0.000 1.294 160 Y HN 0.231 nan 8.280 nan 0.000 0.466 161 E N 0.724 121.082 120.200 0.263 0.000 2.308 161 E HA 0.566 4.914 4.350 -0.005 0.000 0.275 161 E C -1.335 175.394 176.600 0.214 0.000 0.890 161 E CA -0.726 55.798 56.400 0.207 0.000 0.754 161 E CB 1.629 31.393 29.700 0.107 0.000 1.207 161 E HN 0.641 nan 8.360 nan 0.000 0.426 162 S N 3.201 119.039 115.700 0.230 0.000 2.645 162 S HA 0.315 4.783 4.470 -0.005 0.000 0.266 162 S C 0.164 174.868 174.600 0.173 0.000 1.258 162 S CA -0.889 57.436 58.200 0.208 0.000 0.990 162 S CB 1.062 64.367 63.200 0.175 0.000 0.967 162 S HN 0.531 nan 8.310 nan 0.000 0.556 163 E N 2.496 122.805 120.200 0.181 0.000 2.360 163 E HA 0.275 4.622 4.350 -0.005 0.000 0.269 163 E C -1.983 174.717 176.600 0.166 0.000 1.022 163 E CA -1.807 54.690 56.400 0.162 0.000 0.887 163 E CB 0.209 30.066 29.700 0.262 0.000 0.990 163 E HN 0.528 nan 8.360 nan 0.000 0.426 164 P HA 0.077 nan 4.420 nan 0.000 0.271 164 P C -0.570 176.851 177.300 0.201 0.000 1.233 164 P CA -0.326 62.886 63.100 0.187 0.000 0.789 164 P CB 0.696 32.447 31.700 0.084 0.000 0.951 165 L N 2.088 123.453 121.223 0.238 0.000 2.476 165 L HA 0.417 4.754 4.340 -0.005 0.000 0.269 165 L C -0.844 176.163 176.870 0.228 0.000 0.965 165 L CA -0.528 54.435 54.840 0.206 0.000 0.845 165 L CB 1.298 43.462 42.059 0.174 0.000 1.259 165 L HN 0.180 nan 8.230 nan 0.000 0.403 166 N N 5.910 124.718 118.700 0.181 0.000 2.488 166 N HA 0.503 5.240 4.740 -0.005 0.000 0.274 166 N C -0.970 174.646 175.510 0.178 0.000 1.111 166 N CA 0.098 53.252 53.050 0.173 0.000 0.974 166 N CB 1.727 40.286 38.487 0.120 0.000 1.089 166 N HN 0.553 nan 8.380 nan 0.000 0.465 167 I N 1.457 122.160 120.570 0.222 0.000 2.499 167 I HA 0.216 4.383 4.170 -0.005 0.000 0.288 167 I C -0.509 175.708 176.117 0.167 0.000 1.048 167 I CA -0.493 60.919 61.300 0.185 0.000 1.062 167 I CB 1.963 40.074 38.000 0.184 0.000 1.238 167 I HN 0.266 nan 8.210 nan 0.000 0.426 168 T N 4.908 119.531 114.554 0.116 0.000 2.824 168 T HA 0.517 4.864 4.350 -0.005 0.000 0.282 168 T C -0.428 174.321 174.700 0.081 0.000 0.993 168 T CA -0.639 61.519 62.100 0.097 0.000 0.967 168 T CB 2.230 71.145 68.868 0.079 0.000 0.960 168 T HN 0.123 nan 8.240 nan 0.000 0.441 169 V N 4.782 124.743 119.914 0.079 0.000 2.347 169 V HA 0.429 4.546 4.120 -0.005 0.000 0.280 169 V C 0.325 176.452 176.094 0.056 0.000 1.021 169 V CA -0.963 61.376 62.300 0.066 0.000 0.847 169 V CB 0.745 32.610 31.823 0.070 0.000 0.990 169 V HN 0.831 nan 8.190 nan 0.000 0.444 170 I N 1.762 122.361 120.570 0.049 0.000 2.396 170 I HA 0.604 4.771 4.170 -0.005 0.000 0.292 170 I C 0.034 176.173 176.117 0.037 0.000 0.999 170 I CA -0.858 60.467 61.300 0.042 0.000 1.310 170 I CB 0.850 38.874 38.000 0.039 0.000 1.404 170 I HN 0.379 nan 8.210 nan 0.000 0.496 171 K N 5.249 125.669 120.400 0.034 0.000 2.316 171 K HA 0.489 4.807 4.320 -0.005 0.000 0.289 171 K C -0.390 176.226 176.600 0.026 0.000 1.070 171 K CA -0.088 56.217 56.287 0.030 0.000 0.928 171 K CB 0.828 33.345 32.500 0.029 0.000 1.039 171 K HN 0.804 nan 8.250 nan 0.000 0.480 172 A N 6.768 129.602 122.820 0.023 0.000 2.302 172 A HA 0.421 4.738 4.320 -0.005 0.000 0.295 172 A C -2.092 175.502 177.584 0.017 0.000 1.235 172 A CA -1.140 50.909 52.037 0.020 0.000 0.876 172 A CB -0.309 18.703 19.000 0.019 0.000 1.133 172 A HN 0.732 nan 8.150 nan 0.000 0.533 173 P HA 0.643 nan 4.420 nan 0.000 0.296 173 P C -1.006 176.301 177.300 0.011 0.000 1.301 173 P CA -0.530 62.578 63.100 0.014 0.000 0.862 173 P CB 1.647 33.356 31.700 0.014 0.000 1.046 174 R N 0.000 120.506 120.500 0.010 0.000 2.786 174 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 174 R CA 0.000 56.105 56.100 0.008 0.000 0.921 174 R CB 0.000 30.304 30.300 0.007 0.000 0.687 174 R HN 0.000 nan 8.270 nan 0.000 0.535