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 3ko6_1_B DATA FIRST_RESID 4 DATA SEQUENCE STGFHHADHV NYSSNLNKEE ILEQLLLSYE GLSDGQVNWV CNLSNASSLI DATA SEQUENCE WHAYKSLAVD INWAGFYVTQ ASEENTLILG PFQGKVAcQM IQFGKGVCGT DATA SEQUENCE AASTKETQIV PDVNKYPGHI AcDGETKSEI VVPIISNDGK TLGVIDIDCL DATA SEQUENCE DYEGFDHVDK EFLEKLAKLI NKSCVF 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.566 174.600 -0.057 0.000 1.055 4 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 4 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 5 T N 1.409 115.937 114.554 -0.044 0.000 3.007 5 T HA 0.256 4.606 4.350 0.000 0.000 0.270 5 T C 1.730 176.320 174.700 -0.182 0.000 1.107 5 T CA 1.301 63.388 62.100 -0.020 0.000 1.118 5 T CB -0.731 68.224 68.868 0.146 0.000 0.889 5 T HN 2.255 nan 8.240 nan 0.000 0.506 6 G N 0.632 109.290 108.800 -0.237 0.000 2.168 6 G HA2 -0.233 3.727 3.960 0.000 0.000 0.263 6 G HA3 -0.233 3.727 3.960 0.000 0.000 0.263 6 G C -0.050 174.540 174.900 -0.516 0.000 0.977 6 G CA 0.118 44.999 45.100 -0.364 0.000 0.659 6 G HN 0.608 nan 8.290 nan 0.000 0.533 7 F N -0.020 119.745 119.950 -0.308 0.000 2.458 7 F HA 0.713 5.241 4.527 0.001 0.000 0.330 7 F C 0.898 176.431 175.800 -0.446 0.000 1.082 7 F CA -0.857 56.965 58.000 -0.297 0.000 0.995 7 F CB 1.375 40.239 39.000 -0.227 0.000 1.170 7 F HN 0.105 nan 8.300 nan 0.000 0.478 8 H N -0.528 118.633 119.070 0.152 0.000 2.651 8 H HA 0.275 4.832 4.556 0.000 0.000 0.353 8 H C 0.284 175.661 175.328 0.081 0.000 1.178 8 H CA -0.634 55.477 56.048 0.105 0.000 1.224 8 H CB 1.120 30.936 29.762 0.090 0.000 1.702 8 H HN 0.628 nan 8.280 nan 0.000 0.550 9 H N 1.019 120.209 119.070 0.201 0.000 2.357 9 H HA -0.201 4.355 4.556 -0.000 0.000 0.296 9 H C 1.980 177.406 175.328 0.164 0.000 1.108 9 H CA 2.046 58.199 56.048 0.175 0.000 1.273 9 H CB -0.078 29.749 29.762 0.107 0.000 1.367 9 H HN 0.751 nan 8.280 nan 0.000 0.498 10 A N 0.618 123.577 122.820 0.230 0.000 2.076 10 A HA -0.193 4.127 4.320 0.000 0.000 0.220 10 A C 1.679 179.283 177.584 0.034 0.000 1.160 10 A CA 1.771 53.867 52.037 0.099 0.000 0.653 10 A CB -0.237 18.794 19.000 0.052 0.000 0.801 10 A HN 0.375 nan 8.150 nan 0.000 0.455 11 D N -0.673 119.756 120.400 0.047 0.000 2.263 11 D HA -0.134 4.506 4.640 0.000 0.000 0.208 11 D C 1.431 177.619 176.300 -0.186 0.000 0.971 11 D CA 0.837 54.814 54.000 -0.038 0.000 0.867 11 D CB -0.495 40.341 40.800 0.060 0.000 0.929 11 D HN 0.595 nan 8.370 nan 0.000 0.492 12 H N -0.169 118.819 119.070 -0.137 0.000 2.489 12 H HA -0.057 4.499 4.556 0.000 0.000 0.295 12 H C 1.752 176.850 175.328 -0.382 0.000 1.082 12 H CA 1.062 56.991 56.048 -0.199 0.000 1.295 12 H CB 0.456 30.157 29.762 -0.102 0.000 1.380 12 H HN 0.149 nan 8.280 nan 0.000 0.548 13 V N -1.810 117.922 119.914 -0.304 0.000 3.319 13 V HA 0.209 4.329 4.120 0.000 0.000 0.317 13 V C 0.232 176.036 176.094 -0.484 0.000 1.411 13 V CA -0.385 61.581 62.300 -0.557 0.000 1.112 13 V CB 0.137 31.703 31.823 -0.429 0.000 1.031 13 V HN 0.090 nan 8.190 nan 0.000 0.448 14 N N 2.141 120.630 118.700 -0.351 0.000 3.245 14 N HA 0.293 5.033 4.740 0.000 0.000 0.296 14 N C -0.367 175.059 175.510 -0.141 0.000 1.254 14 N CA -0.005 52.951 53.050 -0.157 0.000 1.190 14 N CB -0.277 38.172 38.487 -0.065 0.000 1.460 14 N HN 0.618 nan 8.380 nan 0.000 0.538 15 Y N 0.213 120.538 120.300 0.041 0.000 2.188 15 Y HA 0.141 4.691 4.550 -0.000 0.000 0.360 15 Y C 1.554 177.471 175.900 0.029 0.000 1.324 15 Y CA -0.585 57.534 58.100 0.032 0.000 1.726 15 Y CB 0.345 38.823 38.460 0.030 0.000 1.536 15 Y HN 0.099 nan 8.280 nan 0.000 0.628 16 S N -1.537 114.288 115.700 0.207 0.000 2.536 16 S HA 0.326 4.796 4.470 0.000 0.000 0.298 16 S C -0.015 174.632 174.600 0.079 0.000 1.083 16 S CA -0.632 57.637 58.200 0.115 0.000 0.995 16 S CB 1.597 64.841 63.200 0.073 0.000 1.058 16 S HN 0.545 nan 8.310 nan 0.000 0.488 17 S N 2.082 117.811 115.700 0.049 0.000 2.547 17 S HA -0.015 4.455 4.470 0.000 0.000 0.235 17 S C 0.951 175.545 174.600 -0.009 0.000 0.980 17 S CA 0.375 58.580 58.200 0.008 0.000 0.941 17 S CB -0.512 62.694 63.200 0.009 0.000 0.763 17 S HN 0.753 nan 8.310 nan 0.000 0.532 18 N N 1.002 119.704 118.700 0.004 0.000 2.336 18 N HA 0.241 4.981 4.740 0.000 0.000 0.189 18 N C -0.045 175.459 175.510 -0.010 0.000 1.113 18 N CA 0.102 53.150 53.050 -0.004 0.000 0.858 18 N CB -0.057 38.433 38.487 0.005 0.000 0.970 18 N HN 0.406 nan 8.380 nan 0.000 0.471 19 L N 1.931 123.147 121.223 -0.011 0.000 2.397 19 L HA 0.120 4.460 4.340 0.000 0.000 0.271 19 L C 0.557 177.395 176.870 -0.052 0.000 1.148 19 L CA -0.785 54.043 54.840 -0.020 0.000 0.825 19 L CB 0.330 42.388 42.059 -0.003 0.000 1.117 19 L HN 0.149 nan 8.230 nan 0.000 0.456 20 N N 1.524 120.195 118.700 -0.049 0.000 2.444 20 N HA 0.020 4.760 4.740 0.000 0.000 0.255 20 N C 0.530 175.978 175.510 -0.104 0.000 1.255 20 N CA -0.542 52.468 53.050 -0.066 0.000 0.933 20 N CB 0.639 39.099 38.487 -0.046 0.000 1.143 20 N HN 0.512 nan 8.380 nan 0.000 0.453 21 K N -0.025 120.301 120.400 -0.123 0.000 2.074 21 K HA -0.292 4.028 4.320 0.000 0.000 0.209 21 K C 1.523 178.015 176.600 -0.180 0.000 1.048 21 K CA 1.682 57.860 56.287 -0.181 0.000 0.926 21 K CB -0.081 32.325 32.500 -0.157 0.000 0.713 21 K HN 0.742 nan 8.250 nan 0.000 0.444 22 E N 0.318 120.453 120.200 -0.109 0.000 2.077 22 E HA -0.221 4.129 4.350 0.000 0.000 0.193 22 E C 1.793 178.348 176.600 -0.075 0.000 0.989 22 E CA 1.375 57.727 56.400 -0.079 0.000 0.800 22 E CB 0.089 29.768 29.700 -0.035 0.000 0.746 22 E HN 0.382 nan 8.360 nan 0.000 0.452 23 E N 0.186 120.349 120.200 -0.062 0.000 2.051 23 E HA -0.194 4.156 4.350 0.000 0.000 0.192 23 E C 2.188 178.764 176.600 -0.041 0.000 0.991 23 E CA 1.208 57.589 56.400 -0.033 0.000 0.799 23 E CB -0.054 29.635 29.700 -0.018 0.000 0.748 23 E HN 0.323 nan 8.360 nan 0.000 0.449 24 I N 0.908 121.410 120.570 -0.113 0.000 2.202 24 I HA -0.281 3.889 4.170 0.000 0.000 0.242 24 I C 2.297 178.293 176.117 -0.202 0.000 1.091 24 I CA 0.918 62.117 61.300 -0.167 0.000 1.368 24 I CB -0.130 37.642 38.000 -0.379 0.000 1.058 24 I HN 0.133 nan 8.210 nan 0.000 0.410 25 L N 0.010 121.031 121.223 -0.338 0.000 2.093 25 L HA -0.205 4.135 4.340 0.000 0.000 0.208 25 L C 2.457 179.244 176.870 -0.140 0.000 1.085 25 L CA 1.346 55.868 54.840 -0.530 0.000 0.755 25 L CB -0.519 41.076 42.059 -0.774 0.000 0.904 25 L HN 0.230 nan 8.230 nan 0.000 0.435 26 E N -0.037 120.144 120.200 -0.031 0.000 2.152 26 E HA -0.222 4.128 4.350 0.000 0.000 0.192 26 E C 2.171 178.836 176.600 0.109 0.000 0.983 26 E CA 0.725 57.170 56.400 0.074 0.000 0.818 26 E CB 0.105 29.838 29.700 0.054 0.000 0.758 26 E HN 0.304 nan 8.360 nan 0.000 0.467 27 Q N -0.162 119.698 119.800 0.100 0.000 2.124 27 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 27 Q C 2.156 178.289 176.000 0.221 0.000 0.977 27 Q CA 1.187 57.081 55.803 0.152 0.000 0.850 27 Q CB -0.078 28.774 28.738 0.190 0.000 0.901 27 Q HN 0.376 nan 8.270 nan 0.000 0.429 28 L N -0.005 121.369 121.223 0.251 0.000 2.056 28 L HA -0.185 4.155 4.340 0.000 0.000 0.207 28 L C 1.983 179.063 176.870 0.349 0.000 1.078 28 L CA 1.020 56.064 54.840 0.340 0.000 0.749 28 L CB -0.100 42.184 42.059 0.376 0.000 0.901 28 L HN 0.293 nan 8.230 nan 0.000 0.433 29 L N -0.858 120.565 121.223 0.333 0.000 2.046 29 L HA -0.260 4.080 4.340 0.000 0.000 0.208 29 L C 2.504 179.524 176.870 0.251 0.000 1.077 29 L CA 1.201 56.223 54.840 0.304 0.000 0.747 29 L CB -0.521 41.697 42.059 0.264 0.000 0.896 29 L HN 0.301 nan 8.230 nan 0.000 0.432 30 L N -0.967 120.372 121.223 0.194 0.000 2.056 30 L HA -0.188 4.153 4.340 0.000 0.000 0.207 30 L C 2.745 179.695 176.870 0.133 0.000 1.078 30 L CA 1.143 56.069 54.840 0.142 0.000 0.749 30 L CB -0.253 41.869 42.059 0.106 0.000 0.901 30 L HN 0.142 nan 8.230 nan 0.000 0.433 31 S N -1.363 114.440 115.700 0.171 0.000 2.353 31 S HA -0.274 4.196 4.470 0.000 0.000 0.222 31 S C 1.840 176.417 174.600 -0.039 0.000 1.035 31 S CA 1.577 59.837 58.200 0.100 0.000 1.025 31 S CB -0.506 62.817 63.200 0.206 0.000 0.902 31 S HN 0.460 nan 8.310 nan 0.000 0.440 32 Y N 2.142 122.457 120.300 0.026 0.000 2.114 32 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 32 Y C 2.428 178.329 175.900 0.002 0.000 1.165 32 Y CA 2.250 60.365 58.100 0.025 0.000 1.148 32 Y CB -0.514 38.004 38.460 0.097 0.000 0.972 32 Y HN 0.317 nan 8.280 nan 0.000 0.504 33 E N -0.556 119.671 120.200 0.045 0.000 2.058 33 E HA -0.215 4.135 4.350 0.000 0.000 0.194 33 E C 2.415 178.942 176.600 -0.122 0.000 0.997 33 E CA 1.371 57.766 56.400 -0.009 0.000 0.801 33 E CB -0.724 29.037 29.700 0.101 0.000 0.746 33 E HN 0.643 nan 8.360 nan 0.000 0.450 34 G N 0.745 109.489 108.800 -0.095 0.000 2.422 34 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 34 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 34 G C 1.542 176.335 174.900 -0.177 0.000 1.146 34 G CA 0.691 45.730 45.100 -0.102 0.000 0.769 34 G HN 0.203 nan 8.290 nan 0.000 0.547 35 L N 1.259 122.308 121.223 -0.290 0.000 2.179 35 L HA 0.040 4.380 4.340 0.000 0.000 0.208 35 L C 2.808 179.500 176.870 -0.298 0.000 1.096 35 L CA 1.239 55.904 54.840 -0.291 0.000 0.779 35 L CB -0.033 41.820 42.059 -0.344 0.000 0.922 35 L HN 0.363 nan 8.230 nan 0.000 0.443 36 S N -2.577 112.843 115.700 -0.465 0.000 2.575 36 S HA -0.048 4.422 4.470 0.000 0.000 0.215 36 S C 1.417 175.882 174.600 -0.225 0.000 0.966 36 S CA -0.159 57.782 58.200 -0.432 0.000 0.911 36 S CB -0.094 62.614 63.200 -0.820 0.000 0.780 36 S HN 0.314 nan 8.310 nan 0.000 0.514 37 D N 2.560 122.855 120.400 -0.175 0.000 2.097 37 D HA -0.051 4.589 4.640 0.000 0.000 0.197 37 D C 1.884 178.143 176.300 -0.068 0.000 0.984 37 D CA 1.462 55.404 54.000 -0.096 0.000 0.826 37 D CB -0.459 40.296 40.800 -0.075 0.000 0.973 37 D HN 0.572 nan 8.370 nan 0.000 0.460 38 G N -0.181 108.578 108.800 -0.068 0.000 2.848 38 G HA2 -0.071 3.889 3.960 0.000 0.000 0.208 38 G HA3 -0.071 3.889 3.960 0.000 0.000 0.208 38 G C 0.486 175.357 174.900 -0.050 0.000 1.152 38 G CA 0.306 45.377 45.100 -0.048 0.000 0.789 38 G HN 0.302 nan 8.290 nan 0.000 0.531 39 Q N -0.747 119.015 119.800 -0.064 0.000 2.426 39 Q HA 0.220 4.560 4.340 0.000 0.000 0.278 39 Q C -0.033 175.928 176.000 -0.065 0.000 1.007 39 Q CA -0.623 55.142 55.803 -0.062 0.000 0.850 39 Q CB 0.934 29.629 28.738 -0.072 0.000 1.427 39 Q HN 0.392 nan 8.270 nan 0.000 0.391 40 V N -1.280 118.602 119.914 -0.054 0.000 3.649 40 V HA 0.183 4.303 4.120 0.000 0.000 0.275 40 V C 0.648 176.700 176.094 -0.071 0.000 1.281 40 V CA 0.344 62.616 62.300 -0.047 0.000 1.143 40 V CB -0.187 31.621 31.823 -0.025 0.000 0.892 40 V HN 0.762 nan 8.190 nan 0.000 0.441 41 N N 2.513 121.155 118.700 -0.098 0.000 2.374 41 N HA -0.109 4.631 4.740 0.000 0.000 0.269 41 N C 1.078 176.477 175.510 -0.185 0.000 1.310 41 N CA 0.650 53.603 53.050 -0.162 0.000 0.877 41 N CB 0.317 38.693 38.487 -0.185 0.000 1.096 41 N HN 0.867 nan 8.380 nan 0.000 0.484 42 W N 4.549 125.672 121.300 -0.295 0.000 2.467 42 W HA -0.030 4.630 4.660 0.000 0.000 0.275 42 W C 0.715 177.097 176.519 -0.228 0.000 1.239 42 W CA 0.072 57.177 57.345 -0.401 0.000 1.266 42 W CB -0.723 28.202 29.460 -0.891 0.000 1.112 42 W HN 0.222 nan 8.180 nan 0.000 0.576 43 V N 2.037 121.489 119.914 -0.769 0.000 2.323 43 V HA -0.314 3.806 4.120 0.000 0.000 0.244 43 V C 2.867 178.791 176.094 -0.283 0.000 1.041 43 V CA 2.185 64.094 62.300 -0.652 0.000 1.025 43 V CB -1.323 30.017 31.823 -0.804 0.000 0.656 43 V HN 0.472 nan 8.190 nan 0.000 0.451 44 C N 1.461 120.605 119.300 -0.260 0.000 2.413 44 C HA -0.181 4.279 4.460 0.000 0.000 0.276 44 C C 2.721 177.654 174.990 -0.096 0.000 1.236 44 C CA 1.728 60.649 59.018 -0.162 0.000 1.735 44 C CB -1.417 26.227 27.740 -0.159 0.000 2.031 44 C HN 0.649 nan 8.230 nan 0.000 0.474 45 N N 0.934 119.589 118.700 -0.076 0.000 2.188 45 N HA -0.016 4.724 4.740 0.000 0.000 0.184 45 N C 1.730 177.294 175.510 0.089 0.000 1.018 45 N CA 1.445 54.497 53.050 0.003 0.000 0.858 45 N CB -0.547 37.961 38.487 0.034 0.000 0.989 45 N HN 0.578 nan 8.380 nan 0.000 0.426 46 L N 0.149 121.372 121.223 -0.001 0.000 2.240 46 L HA 0.044 4.384 4.340 0.000 0.000 0.211 46 L C 2.055 178.963 176.870 0.063 0.000 1.106 46 L CA 0.392 55.139 54.840 -0.154 0.000 0.793 46 L CB -0.286 41.556 42.059 -0.361 0.000 0.927 46 L HN 0.064 nan 8.230 nan 0.000 0.446 47 S N 0.496 116.220 115.700 0.040 0.000 2.354 47 S HA -0.162 4.308 4.470 0.000 0.000 0.219 47 S C 1.728 176.384 174.600 0.094 0.000 1.035 47 S CA 1.451 59.677 58.200 0.042 0.000 1.037 47 S CB -0.333 62.840 63.200 -0.045 0.000 0.956 47 S HN 0.449 nan 8.310 nan 0.000 0.428 48 N N 1.933 120.677 118.700 0.073 0.000 2.091 48 N HA -0.114 4.627 4.740 0.000 0.000 0.193 48 N C 1.751 177.396 175.510 0.224 0.000 1.021 48 N CA 1.387 54.502 53.050 0.109 0.000 0.862 48 N CB -0.674 37.840 38.487 0.046 0.000 1.018 48 N HN 0.442 nan 8.380 nan 0.000 0.429 49 A N 0.728 123.734 122.820 0.310 0.000 1.933 49 A HA -0.152 4.168 4.320 0.000 0.000 0.218 49 A C 2.434 180.303 177.584 0.475 0.000 1.175 49 A CA 2.064 54.370 52.037 0.448 0.000 0.628 49 A CB -0.764 18.525 19.000 0.481 0.000 0.814 49 A HN 0.494 nan 8.150 nan 0.000 0.444 50 S N -0.750 115.232 115.700 0.471 0.000 2.382 50 S HA -0.158 4.312 4.470 0.000 0.000 0.228 50 S C 2.138 176.912 174.600 0.291 0.000 1.027 50 S CA 1.706 60.101 58.200 0.325 0.000 0.991 50 S CB -0.796 62.528 63.200 0.207 0.000 0.823 50 S HN 0.501 nan 8.310 nan 0.000 0.469 51 S N 1.362 117.228 115.700 0.276 0.000 2.368 51 S HA 0.069 4.539 4.470 0.000 0.000 0.225 51 S C 1.835 176.761 174.600 0.543 0.000 1.030 51 S CA 1.153 59.575 58.200 0.371 0.000 0.999 51 S CB -0.679 62.681 63.200 0.266 0.000 0.844 51 S HN 0.576 nan 8.310 nan 0.000 0.459 52 L N 0.911 122.393 121.223 0.431 0.000 2.017 52 L HA -0.117 4.223 4.340 0.000 0.000 0.208 52 L C 2.378 179.563 176.870 0.525 0.000 1.073 52 L CA 1.456 56.579 54.840 0.472 0.000 0.745 52 L CB -0.576 41.728 42.059 0.410 0.000 0.894 52 L HN 0.366 nan 8.230 nan 0.000 0.432 53 I N -1.356 119.497 120.570 0.472 0.000 2.142 53 I HA -0.352 3.818 4.170 0.000 0.000 0.240 53 I C 2.471 178.861 176.117 0.456 0.000 1.078 53 I CA 1.525 63.106 61.300 0.469 0.000 1.343 53 I CB -0.579 37.623 38.000 0.338 0.000 1.046 53 I HN 0.534 nan 8.210 nan 0.000 0.405 54 W N 2.338 123.766 121.300 0.214 0.000 2.298 54 W HA -0.312 4.348 4.660 -0.000 0.000 0.328 54 W C 2.612 179.184 176.519 0.089 0.000 1.259 54 W CA 2.322 59.718 57.345 0.086 0.000 1.251 54 W CB -0.807 28.609 29.460 -0.074 0.000 1.161 54 W HN 0.267 nan 8.180 nan 0.000 0.466 55 H N 0.091 119.446 119.070 0.475 0.000 2.423 55 H HA -0.036 4.520 4.556 -0.000 0.000 0.297 55 H C 2.445 177.879 175.328 0.178 0.000 1.075 55 H CA 2.243 58.529 56.048 0.396 0.000 1.342 55 H CB -0.741 29.361 29.762 0.567 0.000 1.395 55 H HN 0.178 nan 8.280 nan 0.000 0.530 56 A N 0.334 123.275 122.820 0.201 0.000 1.883 56 A HA -0.222 4.098 4.320 0.000 0.000 0.217 56 A C 1.706 179.076 177.584 -0.356 0.000 1.186 56 A CA 1.576 53.400 52.037 -0.355 0.000 0.624 56 A CB -0.883 17.980 19.000 -0.228 0.000 0.822 56 A HN 0.448 nan 8.150 nan 0.000 0.444 57 Y N 0.004 120.214 120.300 -0.149 0.000 2.373 57 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 57 Y C 2.350 178.107 175.900 -0.238 0.000 1.129 57 Y CA 1.301 59.299 58.100 -0.170 0.000 1.226 57 Y CB 0.091 38.500 38.460 -0.086 0.000 1.000 57 Y HN 0.118 nan 8.280 nan 0.000 0.549 58 K N -0.460 119.828 120.400 -0.187 0.000 2.097 58 K HA -0.129 4.191 4.320 0.000 0.000 0.206 58 K C 2.388 178.922 176.600 -0.109 0.000 1.049 58 K CA 1.237 57.403 56.287 -0.201 0.000 0.933 58 K CB -0.635 31.732 32.500 -0.222 0.000 0.717 58 K HN 0.184 nan 8.250 nan 0.000 0.442 59 S N 0.770 116.400 115.700 -0.117 0.000 2.406 59 S HA 0.023 4.493 4.470 0.000 0.000 0.228 59 S C 1.760 176.263 174.600 -0.163 0.000 1.020 59 S CA 0.366 58.498 58.200 -0.113 0.000 0.965 59 S CB -0.012 63.078 63.200 -0.183 0.000 0.798 59 S HN 0.206 nan 8.310 nan 0.000 0.488 60 L N 1.477 122.559 121.223 -0.235 0.000 2.622 60 L HA 0.225 4.565 4.340 0.000 0.000 0.233 60 L C 1.370 178.157 176.870 -0.138 0.000 1.156 60 L CA 0.468 55.178 54.840 -0.217 0.000 0.866 60 L CB -0.614 41.250 42.059 -0.326 0.000 0.980 60 L HN 0.447 nan 8.230 nan 0.000 0.448 61 A N -0.785 121.967 122.820 -0.113 0.000 2.872 61 A HA -0.159 4.161 4.320 0.000 0.000 0.273 61 A C 0.343 177.872 177.584 -0.092 0.000 1.442 61 A CA 0.485 52.469 52.037 -0.088 0.000 0.801 61 A CB -2.403 16.556 19.000 -0.068 0.000 1.031 61 A HN 0.104 nan 8.150 nan 0.000 0.582 62 V N 1.034 120.893 119.914 -0.091 0.000 2.432 62 V HA 0.251 4.371 4.120 0.000 0.000 0.271 62 V C 0.871 176.884 176.094 -0.136 0.000 1.046 62 V CA 0.201 62.439 62.300 -0.104 0.000 0.945 62 V CB 1.485 33.295 31.823 -0.022 0.000 0.992 62 V HN 0.476 nan 8.190 nan 0.000 0.471 63 D N 5.064 125.378 120.400 -0.145 0.000 2.662 63 D HA 0.112 4.752 4.640 0.000 0.000 0.228 63 D C 0.491 176.705 176.300 -0.144 0.000 1.093 63 D CA -0.103 53.816 54.000 -0.134 0.000 1.075 63 D CB -0.287 40.452 40.800 -0.101 0.000 1.122 63 D HN 0.603 nan 8.370 nan 0.000 0.475 64 I N -1.159 119.286 120.570 -0.208 0.000 2.779 64 I HA 0.189 4.359 4.170 0.000 0.000 0.285 64 I C 1.056 177.102 176.117 -0.118 0.000 1.134 64 I CA -0.437 60.759 61.300 -0.174 0.000 1.398 64 I CB 0.907 38.758 38.000 -0.247 0.000 1.404 64 I HN -0.050 nan 8.210 nan 0.000 0.587 65 N N 3.136 121.909 118.700 0.122 0.000 2.171 65 N HA 0.130 4.870 4.740 0.000 0.000 0.212 65 N C -0.871 175.024 175.510 0.642 0.000 1.184 65 N CA -0.246 53.006 53.050 0.337 0.000 0.888 65 N CB 0.440 39.073 38.487 0.243 0.000 1.038 65 N HN 0.881 nan 8.380 nan 0.000 0.517 66 W N 0.322 121.826 121.300 0.340 0.000 3.707 66 W HA 0.624 5.284 4.660 0.000 0.000 0.294 66 W C -1.968 174.718 176.519 0.279 0.000 1.248 66 W CA -0.372 57.184 57.345 0.352 0.000 1.217 66 W CB 1.584 31.127 29.460 0.139 0.000 1.306 66 W HN 0.119 nan 8.180 nan 0.000 0.532 67 A N 3.521 126.411 122.820 0.118 0.000 2.442 67 A HA 0.885 5.205 4.320 0.000 0.000 0.284 67 A C -0.504 176.904 177.584 -0.293 0.000 1.058 67 A CA 0.162 52.227 52.037 0.048 0.000 0.738 67 A CB 0.840 19.964 19.000 0.207 0.000 1.242 67 A HN 1.439 nan 8.150 nan 0.000 0.421 68 G N 0.378 108.989 108.800 -0.316 0.000 2.435 68 G HA2 0.629 4.589 3.960 0.000 0.000 0.296 68 G HA3 0.629 4.589 3.960 0.000 0.000 0.296 68 G C -1.722 172.934 174.900 -0.407 0.000 1.240 68 G CA -0.485 44.388 45.100 -0.378 0.000 0.872 68 G HN 0.677 nan 8.290 nan 0.000 0.480 69 F N -0.799 119.310 119.950 0.265 0.000 2.588 69 F HA 0.754 5.281 4.527 -0.000 0.000 0.314 69 F C -0.980 174.914 175.800 0.158 0.000 1.069 69 F CA -0.708 57.443 58.000 0.252 0.000 0.931 69 F CB 2.448 41.577 39.000 0.216 0.000 1.260 69 F HN 0.379 nan 8.300 nan 0.000 0.465 70 Y N 0.744 121.242 120.300 0.330 0.000 2.485 70 Y HA 0.754 5.304 4.550 0.000 0.000 0.345 70 Y C -0.554 175.418 175.900 0.120 0.000 0.998 70 Y CA -1.073 57.150 58.100 0.206 0.000 1.059 70 Y CB 2.155 40.666 38.460 0.085 0.000 1.234 70 Y HN 0.265 nan 8.280 nan 0.000 0.461 71 V N 1.392 121.419 119.914 0.188 0.000 2.914 71 V HA 0.388 4.508 4.120 0.000 0.000 0.314 71 V C -0.425 175.683 176.094 0.024 0.000 1.084 71 V CA -1.075 61.202 62.300 -0.038 0.000 0.963 71 V CB 2.337 33.992 31.823 -0.281 0.000 1.025 71 V HN 0.792 nan 8.190 nan 0.000 0.432 72 T N 3.494 118.021 114.554 -0.044 0.000 2.834 72 T HA 0.135 4.485 4.350 0.000 0.000 0.298 72 T C 0.125 174.826 174.700 0.001 0.000 0.966 72 T CA 0.016 62.148 62.100 0.053 0.000 1.141 72 T CB 0.249 69.152 68.868 0.058 0.000 0.905 72 T HN 0.602 nan 8.240 nan 0.000 0.535 73 Q N 1.604 121.425 119.800 0.035 0.000 2.286 73 Q HA 0.078 4.418 4.340 0.000 0.000 0.290 73 Q C 1.429 177.433 176.000 0.006 0.000 1.049 73 Q CA -0.158 55.664 55.803 0.033 0.000 0.923 73 Q CB 0.630 29.386 28.738 0.030 0.000 1.183 73 Q HN 0.896 nan 8.270 nan 0.000 0.383 74 A N 2.942 125.784 122.820 0.037 0.000 1.865 74 A HA -0.231 4.089 4.320 0.000 0.000 0.217 74 A C 2.183 179.773 177.584 0.011 0.000 1.191 74 A CA 2.196 54.254 52.037 0.035 0.000 0.623 74 A CB -0.664 18.378 19.000 0.069 0.000 0.826 74 A HN 0.794 nan 8.150 nan 0.000 0.444 75 S N -0.159 115.550 115.700 0.014 0.000 2.344 75 S HA -0.123 4.347 4.470 0.000 0.000 0.217 75 S C 0.750 175.333 174.600 -0.029 0.000 1.033 75 S CA 1.210 59.409 58.200 -0.001 0.000 1.017 75 S CB -0.355 62.851 63.200 0.009 0.000 0.941 75 S HN 0.614 nan 8.310 nan 0.000 0.430 76 E N 1.377 121.553 120.200 -0.039 0.000 2.081 76 E HA 0.183 4.533 4.350 0.000 0.000 0.281 76 E C 0.414 176.918 176.600 -0.160 0.000 0.986 76 E CA -0.279 56.071 56.400 -0.084 0.000 0.796 76 E CB 1.133 30.795 29.700 -0.063 0.000 1.085 76 E HN 0.398 nan 8.360 nan 0.000 0.398 77 E N 1.872 121.949 120.200 -0.205 0.000 2.418 77 E HA -0.092 4.258 4.350 0.000 0.000 0.197 77 E C 0.057 176.249 176.600 -0.679 0.000 1.026 77 E CA 0.611 56.823 56.400 -0.313 0.000 0.862 77 E CB 0.119 29.689 29.700 -0.217 0.000 0.799 77 E HN 0.313 nan 8.360 nan 0.000 0.518 78 N N 0.232 118.546 118.700 -0.644 0.000 2.401 78 N HA 0.088 4.828 4.740 0.000 0.000 0.264 78 N C -1.270 173.931 175.510 -0.515 0.000 1.238 78 N CA 0.112 52.598 53.050 -0.940 0.000 0.889 78 N CB 1.252 39.499 38.487 -0.401 0.000 1.196 78 N HN -0.175 nan 8.380 nan 0.000 0.511 79 T N 0.188 114.535 114.554 -0.344 0.000 2.991 79 T HA 0.420 4.770 4.350 0.000 0.000 0.303 79 T C -0.408 174.443 174.700 0.252 0.000 1.015 79 T CA -0.497 61.650 62.100 0.078 0.000 1.007 79 T CB 1.582 70.462 68.868 0.019 0.000 1.034 79 T HN -0.069 nan 8.240 nan 0.000 0.446 80 L N 3.428 124.850 121.223 0.331 0.000 2.312 80 L HA 0.683 5.023 4.340 0.000 0.000 0.281 80 L C -0.400 176.643 176.870 0.289 0.000 1.070 80 L CA -0.928 54.084 54.840 0.287 0.000 0.805 80 L CB 1.256 43.411 42.059 0.160 0.000 1.174 80 L HN 0.558 nan 8.230 nan 0.000 0.434 81 I N 3.253 124.010 120.570 0.313 0.000 2.509 81 I HA 0.325 4.495 4.170 0.000 0.000 0.293 81 I C -0.508 175.759 176.117 0.250 0.000 1.020 81 I CA -0.771 60.703 61.300 0.290 0.000 1.088 81 I CB 1.792 39.907 38.000 0.193 0.000 1.267 81 I HN 0.423 nan 8.210 nan 0.000 0.430 82 L N 7.733 129.030 121.223 0.124 0.000 2.640 82 L HA 0.393 4.733 4.340 0.000 0.000 0.280 82 L C 0.384 177.264 176.870 0.017 0.000 1.229 82 L CA 1.138 55.821 54.840 -0.261 0.000 0.919 82 L CB -0.275 41.739 42.059 -0.075 0.000 1.168 82 L HN 0.758 nan 8.230 nan 0.000 0.496 83 G N 4.467 113.284 108.800 0.028 0.000 2.938 83 G HA2 0.634 4.594 3.960 0.000 0.000 0.258 83 G HA3 0.634 4.594 3.960 0.000 0.000 0.258 83 G C -2.878 172.240 174.900 0.362 0.000 1.356 83 G CA -1.296 43.993 45.100 0.314 0.000 1.052 83 G HN 0.549 nan 8.290 nan 0.000 0.550 84 P HA 0.356 nan 4.420 nan 0.000 0.268 84 P C -0.934 176.525 177.300 0.265 0.000 1.205 84 P CA 0.246 63.468 63.100 0.202 0.000 0.771 84 P CB 0.366 32.158 31.700 0.154 0.000 0.858 85 F N -0.950 118.919 119.950 -0.135 0.000 2.668 85 F HA 0.533 5.060 4.527 0.000 0.000 0.309 85 F C -1.291 174.235 175.800 -0.457 0.000 1.117 85 F CA -1.229 56.487 58.000 -0.473 0.000 0.951 85 F CB 1.123 39.448 39.000 -1.125 0.000 1.323 85 F HN 0.041 nan 8.300 nan 0.000 0.451 86 Q N 1.669 121.242 119.800 -0.377 0.000 2.282 86 Q HA 0.734 5.074 4.340 0.000 0.000 0.260 86 Q C 0.103 175.839 176.000 -0.441 0.000 0.964 86 Q CA -0.133 55.364 55.803 -0.509 0.000 0.880 86 Q CB 1.593 29.988 28.738 -0.570 0.000 1.286 86 Q HN 1.270 nan 8.270 nan 0.000 0.445 87 G N 1.628 110.206 108.800 -0.370 0.000 2.325 87 G HA2 -0.033 3.927 3.960 0.000 0.000 0.285 87 G HA3 -0.033 3.927 3.960 0.000 0.000 0.285 87 G C -1.331 173.741 174.900 0.286 0.000 1.303 87 G CA -1.008 44.078 45.100 -0.022 0.000 0.970 87 G HN 0.367 nan 8.290 nan 0.000 0.490 88 K N -0.369 120.298 120.400 0.444 0.000 2.090 88 K HA 0.601 4.921 4.320 0.000 0.000 0.250 88 K C 0.575 177.459 176.600 0.472 0.000 1.004 88 K CA -0.655 55.861 56.287 0.381 0.000 0.919 88 K CB 1.628 34.284 32.500 0.260 0.000 1.045 88 K HN 0.418 nan 8.250 nan 0.000 0.471 89 V N 1.627 121.752 119.914 0.351 0.000 2.790 89 V HA -0.048 4.072 4.120 0.000 0.000 0.304 89 V C 0.337 176.485 176.094 0.090 0.000 1.142 89 V CA 0.692 63.157 62.300 0.274 0.000 1.282 89 V CB 0.040 31.974 31.823 0.186 0.000 0.877 89 V HN 0.924 nan 8.190 nan 0.000 0.504 90 A N 4.626 127.429 122.820 -0.030 0.000 2.530 90 A HA 0.665 4.985 4.320 0.000 0.000 0.288 90 A C -0.319 177.226 177.584 -0.065 0.000 1.172 90 A CA -0.602 51.331 52.037 -0.173 0.000 0.733 90 A CB 1.075 19.799 19.000 -0.460 0.000 1.320 90 A HN 0.859 nan 8.150 nan 0.000 0.419 91 c N 0.417 118.976 118.600 -0.069 0.000 2.642 91 c HA 0.219 4.789 4.570 0.000 0.000 0.420 91 c C 1.777 175.949 174.090 0.136 0.000 1.349 91 c CA 0.068 56.405 56.329 0.013 0.000 1.821 91 c CB -0.551 41.930 42.510 -0.048 0.000 2.637 91 c HN 0.988 nan 8.230 nan 0.000 0.605 92 Q N 1.035 120.905 119.800 0.117 0.000 2.172 92 Q HA 0.100 4.440 4.340 0.000 0.000 0.200 92 Q C 0.559 176.686 176.000 0.212 0.000 0.964 92 Q CA 1.086 56.978 55.803 0.148 0.000 0.855 92 Q CB 0.084 28.885 28.738 0.104 0.000 0.918 92 Q HN 0.836 nan 8.270 nan 0.000 0.444 93 M N -0.143 119.562 119.600 0.175 0.000 2.365 93 M HA 0.460 4.940 4.480 0.000 0.000 0.287 93 M C -2.011 174.320 176.300 0.053 0.000 1.154 93 M CA -0.290 55.096 55.300 0.143 0.000 0.941 93 M CB 2.040 34.698 32.600 0.097 0.000 1.704 93 M HN -0.060 nan 8.290 nan 0.000 0.479 94 I N 3.931 124.517 120.570 0.027 0.000 2.571 94 I HA 0.267 4.437 4.170 0.000 0.000 0.289 94 I C -0.853 175.279 176.117 0.024 0.000 1.115 94 I CA -0.966 60.293 61.300 -0.067 0.000 1.045 94 I CB 2.244 40.077 38.000 -0.277 0.000 1.238 94 I HN 0.549 nan 8.210 nan 0.000 0.424 95 Q N 4.447 124.268 119.800 0.035 0.000 2.327 95 Q HA 0.359 4.699 4.340 0.000 0.000 0.254 95 Q C -0.615 175.492 176.000 0.177 0.000 0.952 95 Q CA -0.413 55.458 55.803 0.112 0.000 0.884 95 Q CB 0.888 29.663 28.738 0.061 0.000 1.224 95 Q HN 0.309 nan 8.270 nan 0.000 0.422 96 F N 0.735 120.656 119.950 -0.049 0.000 2.607 96 F HA 0.167 4.694 4.527 0.000 0.000 0.374 96 F C 1.684 177.460 175.800 -0.039 0.000 1.104 96 F CA 1.718 59.689 58.000 -0.048 0.000 1.296 96 F CB 0.018 38.994 39.000 -0.040 0.000 1.085 96 F HN 0.830 nan 8.300 nan 0.000 0.584 97 G N 1.868 110.696 108.800 0.046 0.000 2.217 97 G HA2 -0.234 3.727 3.960 0.000 0.000 0.246 97 G HA3 -0.234 3.727 3.960 0.000 0.000 0.246 97 G C 0.220 175.126 174.900 0.009 0.000 0.990 97 G CA -0.340 44.776 45.100 0.027 0.000 0.627 97 G HN 0.443 nan 8.290 nan 0.000 0.522 98 K N 1.003 121.399 120.400 -0.008 0.000 2.244 98 K HA 0.609 4.929 4.320 0.000 0.000 0.260 98 K C 0.756 177.321 176.600 -0.058 0.000 0.951 98 K CA 0.263 56.539 56.287 -0.018 0.000 0.826 98 K CB 1.450 33.937 32.500 -0.022 0.000 1.108 98 K HN 1.556 nan 8.250 nan 0.000 0.433 99 G N 0.593 109.386 108.800 -0.012 0.000 2.888 99 G HA2 -0.258 3.702 3.960 0.000 0.000 0.441 99 G HA3 -0.258 3.702 3.960 0.000 0.000 0.441 99 G C 0.819 175.674 174.900 -0.076 0.000 1.461 99 G CA -0.386 44.682 45.100 -0.053 0.000 0.897 99 G HN 0.233 nan 8.290 nan 0.000 0.547 100 V N 0.034 119.765 119.914 -0.306 0.000 2.324 100 V HA -0.313 3.807 4.120 0.000 0.000 0.250 100 V C 3.176 179.096 176.094 -0.290 0.000 1.060 100 V CA 2.927 64.954 62.300 -0.455 0.000 1.042 100 V CB -1.177 30.249 31.823 -0.660 0.000 0.650 100 V HN 0.930 nan 8.190 nan 0.000 0.450 101 C N 0.767 119.868 119.300 -0.331 0.000 2.436 101 C HA -0.061 4.399 4.460 0.000 0.000 0.277 101 C C 2.965 177.751 174.990 -0.340 0.000 1.241 101 C CA 0.986 59.790 59.018 -0.356 0.000 1.721 101 C CB -1.675 25.750 27.740 -0.525 0.000 2.043 101 C HN 0.688 nan 8.230 nan 0.000 0.472 102 G N -0.485 108.132 108.800 -0.305 0.000 2.443 102 G HA2 -0.140 3.821 3.960 0.000 0.000 0.219 102 G HA3 -0.140 3.821 3.960 0.000 0.000 0.219 102 G C 1.640 176.391 174.900 -0.248 0.000 1.131 102 G CA 1.573 46.499 45.100 -0.289 0.000 0.775 102 G HN 0.538 nan 8.290 nan 0.000 0.547 103 T N 1.388 115.854 114.554 -0.147 0.000 2.851 103 T HA 0.162 4.512 4.350 0.000 0.000 0.262 103 T C 2.852 177.479 174.700 -0.122 0.000 1.043 103 T CA 1.048 63.104 62.100 -0.073 0.000 1.140 103 T CB -0.256 68.650 68.868 0.064 0.000 0.872 103 T HN 0.329 nan 8.240 nan 0.000 0.446 104 A N 1.740 124.464 122.820 -0.160 0.000 1.917 104 A HA 0.020 4.340 4.320 0.000 0.000 0.219 104 A C 2.610 180.047 177.584 -0.244 0.000 1.182 104 A CA 2.029 53.961 52.037 -0.175 0.000 0.633 104 A CB -1.136 17.750 19.000 -0.190 0.000 0.819 104 A HN 0.513 nan 8.150 nan 0.000 0.448 105 A N 0.060 122.631 122.820 -0.415 0.000 1.855 105 A HA -0.078 4.242 4.320 0.000 0.000 0.215 105 A C 2.542 179.833 177.584 -0.488 0.000 1.191 105 A CA 2.482 54.094 52.037 -0.709 0.000 0.613 105 A CB -0.941 17.125 19.000 -1.556 0.000 0.829 105 A HN 1.018 nan 8.150 nan 0.000 0.442 106 S N -0.693 114.822 115.700 -0.308 0.000 2.425 106 S HA -0.107 4.363 4.470 0.000 0.000 0.225 106 S C 1.835 176.433 174.600 -0.003 0.000 1.024 106 S CA 1.619 59.816 58.200 -0.004 0.000 0.951 106 S CB -1.029 62.215 63.200 0.073 0.000 0.796 106 S HN 0.760 nan 8.310 nan 0.000 0.498 107 T N -0.880 113.647 114.554 -0.046 0.000 3.067 107 T HA 0.245 4.595 4.350 0.000 0.000 0.257 107 T C 0.611 175.293 174.700 -0.031 0.000 1.105 107 T CA 0.302 62.387 62.100 -0.026 0.000 1.104 107 T CB -0.737 68.116 68.868 -0.025 0.000 0.925 107 T HN 0.465 nan 8.240 nan 0.000 0.498 108 K N 0.270 120.636 120.400 -0.057 0.000 3.069 108 K HA -0.161 4.159 4.320 0.000 0.000 0.267 108 K C -0.496 176.075 176.600 -0.048 0.000 1.082 108 K CA 0.753 57.006 56.287 -0.056 0.000 0.782 108 K CB -1.266 31.218 32.500 -0.028 0.000 1.230 108 K HN 0.466 nan 8.250 nan 0.000 0.488 109 E N 0.434 120.603 120.200 -0.052 0.000 2.224 109 E HA 0.230 4.580 4.350 0.000 0.000 0.265 109 E C -0.842 175.729 176.600 -0.048 0.000 0.878 109 E CA -0.475 55.904 56.400 -0.034 0.000 0.759 109 E CB 1.380 31.071 29.700 -0.015 0.000 1.164 109 E HN 0.097 nan 8.360 nan 0.000 0.414 110 T N 4.468 118.993 114.554 -0.048 0.000 2.933 110 T HA 0.036 4.386 4.350 0.000 0.000 0.306 110 T C -0.357 174.303 174.700 -0.066 0.000 1.045 110 T CA 0.109 62.164 62.100 -0.074 0.000 1.143 110 T CB 0.187 69.010 68.868 -0.075 0.000 1.003 110 T HN 0.226 nan 8.240 nan 0.000 0.540 111 Q N 2.995 122.738 119.800 -0.095 0.000 2.347 111 Q HA 0.442 4.782 4.340 0.000 0.000 0.262 111 Q C -0.400 175.533 176.000 -0.111 0.000 0.980 111 Q CA -0.255 55.508 55.803 -0.067 0.000 0.867 111 Q CB 1.728 30.426 28.738 -0.068 0.000 1.242 111 Q HN 0.623 nan 8.270 nan 0.000 0.453 112 I N 2.516 123.041 120.570 -0.076 0.000 2.330 112 I HA 0.334 4.504 4.170 0.000 0.000 0.289 112 I C -0.375 175.749 176.117 0.013 0.000 1.001 112 I CA -0.932 60.323 61.300 -0.075 0.000 1.193 112 I CB 1.530 39.448 38.000 -0.137 0.000 1.345 112 I HN 0.121 nan 8.210 nan 0.000 0.461 113 V N 8.860 128.788 119.914 0.024 0.000 2.350 113 V HA 0.260 4.380 4.120 0.000 0.000 0.285 113 V C -1.560 174.588 176.094 0.090 0.000 1.014 113 V CA -1.062 61.271 62.300 0.056 0.000 0.831 113 V CB 1.523 33.323 31.823 -0.039 0.000 1.000 113 V HN 0.586 nan 8.190 nan 0.000 0.433 114 P HA 0.050 nan 4.420 nan 0.000 0.224 114 P C 0.112 177.492 177.300 0.133 0.000 1.157 114 P CA 0.904 64.063 63.100 0.099 0.000 0.799 114 P CB 0.665 32.402 31.700 0.062 0.000 0.809 115 D N -0.270 120.188 120.400 0.097 0.000 2.479 115 D HA 0.090 4.730 4.640 0.000 0.000 0.246 115 D C 1.044 177.367 176.300 0.038 0.000 1.336 115 D CA -0.458 53.616 54.000 0.124 0.000 0.967 115 D CB 1.747 42.527 40.800 -0.033 0.000 1.275 115 D HN -0.230 nan 8.370 nan 0.000 0.577 116 V N 2.116 121.992 119.914 -0.064 0.000 2.626 116 V HA -0.060 4.060 4.120 0.000 0.000 0.252 116 V C 1.429 177.376 176.094 -0.245 0.000 1.067 116 V CA 0.985 63.073 62.300 -0.354 0.000 1.081 116 V CB -0.435 30.833 31.823 -0.924 0.000 0.686 116 V HN 0.364 nan 8.190 nan 0.000 0.468 117 N N 1.251 119.910 118.700 -0.068 0.000 2.520 117 N HA -0.050 4.690 4.740 0.000 0.000 0.185 117 N C 1.465 176.998 175.510 0.038 0.000 1.068 117 N CA 1.209 54.271 53.050 0.020 0.000 0.911 117 N CB -0.201 38.324 38.487 0.063 0.000 0.961 117 N HN 0.655 nan 8.380 nan 0.000 0.446 118 K N -0.667 119.753 120.400 0.033 0.000 2.358 118 K HA 0.053 4.373 4.320 0.000 0.000 0.200 118 K C -0.257 176.370 176.600 0.044 0.000 1.030 118 K CA -0.259 56.041 56.287 0.022 0.000 1.097 118 K CB 0.439 32.932 32.500 -0.011 0.000 0.862 118 K HN 0.097 nan 8.250 nan 0.000 0.534 119 Y N 3.601 123.880 120.300 -0.036 0.000 2.504 119 Y HA 0.144 4.694 4.550 0.000 0.000 0.351 119 Y C -2.420 173.494 175.900 0.023 0.000 0.988 119 Y CA -2.793 55.299 58.100 -0.013 0.000 1.239 119 Y CB 0.572 39.019 38.460 -0.023 0.000 1.128 119 Y HN -0.056 nan 8.280 nan 0.000 0.525 120 P HA 0.141 nan 4.420 nan 0.000 0.267 120 P C 0.495 177.830 177.300 0.059 0.000 1.209 120 P CA 1.224 64.290 63.100 -0.058 0.000 0.763 120 P CB 0.708 32.323 31.700 -0.142 0.000 0.816 121 G N 1.585 110.451 108.800 0.110 0.000 2.162 121 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 121 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 121 G C 0.395 175.393 174.900 0.164 0.000 0.976 121 G CA 0.001 45.165 45.100 0.108 0.000 0.655 121 G HN 0.887 nan 8.290 nan 0.000 0.533 122 H N 0.350 119.533 119.070 0.189 0.000 3.092 122 H HA 0.182 4.738 4.556 -0.000 0.000 0.332 122 H C 0.198 175.505 175.328 -0.036 0.000 1.029 122 H CA 0.719 56.803 56.048 0.059 0.000 1.376 122 H CB 0.260 30.052 29.762 0.052 0.000 1.329 122 H HN 0.305 nan 8.280 nan 0.000 0.598 123 I N 4.809 124.908 120.570 -0.786 0.000 2.337 123 I HA 0.188 4.358 4.170 0.000 0.000 0.285 123 I C 0.256 175.860 176.117 -0.855 0.000 1.041 123 I CA -0.598 60.320 61.300 -0.637 0.000 1.199 123 I CB 1.109 38.871 38.000 -0.397 0.000 1.370 123 I HN 0.546 nan 8.210 nan 0.000 0.470 124 A N 5.414 127.871 122.820 -0.605 0.000 2.527 124 A HA 0.224 4.544 4.320 0.000 0.000 0.313 124 A C 0.985 178.443 177.584 -0.210 0.000 1.410 124 A CA -0.441 51.410 52.037 -0.309 0.000 1.060 124 A CB -0.252 18.722 19.000 -0.044 0.000 1.137 124 A HN 0.960 nan 8.150 nan 0.000 0.542 125 c N 1.123 119.574 118.600 -0.249 0.000 2.467 125 c HA 0.050 4.620 4.570 0.000 0.000 0.279 125 c C 0.940 174.950 174.090 -0.134 0.000 1.347 125 c CA 0.525 56.728 56.329 -0.210 0.000 1.748 125 c CB -0.661 41.659 42.510 -0.317 0.000 1.977 125 c HN 0.807 nan 8.230 nan 0.000 0.501 126 D N -0.179 120.151 120.400 -0.117 0.000 2.408 126 D HA 0.336 4.976 4.640 0.000 0.000 0.243 126 D C 0.862 177.158 176.300 -0.007 0.000 1.075 126 D CA -0.070 53.909 54.000 -0.035 0.000 0.832 126 D CB 1.551 42.348 40.800 -0.005 0.000 1.162 126 D HN 0.179 nan 8.370 nan 0.000 0.515 127 G N 2.703 111.507 108.800 0.008 0.000 2.598 127 G HA2 -0.146 3.814 3.960 0.000 0.000 0.215 127 G HA3 -0.146 3.814 3.960 0.000 0.000 0.215 127 G C 1.027 175.939 174.900 0.019 0.000 1.131 127 G CA 0.255 45.367 45.100 0.020 0.000 0.785 127 G HN 0.567 nan 8.290 nan 0.000 0.539 128 E N -0.126 120.083 120.200 0.015 0.000 2.442 128 E HA 0.022 4.373 4.350 0.000 0.000 0.195 128 E C 0.412 176.998 176.600 -0.024 0.000 1.030 128 E CA -0.129 56.270 56.400 -0.002 0.000 0.869 128 E CB 0.234 29.941 29.700 0.012 0.000 0.857 128 E HN 0.176 nan 8.360 nan 0.000 0.505 129 T N 1.313 115.866 114.554 -0.002 0.000 2.867 129 T HA 0.019 4.369 4.350 0.000 0.000 0.297 129 T C 0.838 175.496 174.700 -0.069 0.000 0.989 129 T CA 0.598 62.690 62.100 -0.014 0.000 1.159 129 T CB 0.898 69.779 68.868 0.022 0.000 0.928 129 T HN 0.053 nan 8.240 nan 0.000 0.538 130 K N 1.121 121.447 120.400 -0.123 0.000 2.399 130 K HA 0.153 4.473 4.320 0.000 0.000 0.196 130 K C 0.780 177.350 176.600 -0.050 0.000 1.117 130 K CA 0.072 56.246 56.287 -0.189 0.000 0.965 130 K CB 0.589 32.754 32.500 -0.559 0.000 0.983 130 K HN 0.686 nan 8.250 nan 0.000 0.531 131 S N -0.085 115.603 115.700 -0.020 0.000 2.618 131 S HA 0.518 4.988 4.470 0.000 0.000 0.277 131 S C -1.316 173.382 174.600 0.164 0.000 1.138 131 S CA -0.895 57.347 58.200 0.070 0.000 0.844 131 S CB 2.808 66.067 63.200 0.097 0.000 1.127 131 S HN 0.108 nan 8.310 nan 0.000 0.474 132 E N -0.002 120.304 120.200 0.178 0.000 2.375 132 E HA 0.620 4.970 4.350 0.000 0.000 0.280 132 E C -2.043 174.452 176.600 -0.174 0.000 0.972 132 E CA -0.748 55.667 56.400 0.026 0.000 0.782 132 E CB 2.139 31.778 29.700 -0.102 0.000 1.229 132 E HN 0.766 nan 8.360 nan 0.000 0.439 133 I N 3.382 123.629 120.570 -0.539 0.000 2.582 133 I HA 0.561 4.731 4.170 0.000 0.000 0.292 133 I C -1.758 174.113 176.117 -0.410 0.000 1.066 133 I CA -0.824 60.162 61.300 -0.524 0.000 1.053 133 I CB 1.747 39.288 38.000 -0.765 0.000 1.241 133 I HN 0.341 nan 8.210 nan 0.000 0.421 134 V N 7.306 127.046 119.914 -0.290 0.000 2.577 134 V HA 0.467 4.587 4.120 0.000 0.000 0.303 134 V C -0.721 175.258 176.094 -0.191 0.000 1.042 134 V CA -0.613 61.547 62.300 -0.232 0.000 0.872 134 V CB 1.923 33.613 31.823 -0.221 0.000 0.998 134 V HN 0.459 nan 8.190 nan 0.000 0.423 135 V N 6.916 126.728 119.914 -0.170 0.000 2.407 135 V HA 0.437 4.557 4.120 0.000 0.000 0.291 135 V C -2.280 173.750 176.094 -0.107 0.000 1.018 135 V CA -1.917 60.301 62.300 -0.136 0.000 0.842 135 V CB 2.305 34.041 31.823 -0.146 0.000 0.996 135 V HN 0.717 nan 8.190 nan 0.000 0.426 136 P HA 0.224 nan 4.420 nan 0.000 0.268 136 P C -0.602 176.651 177.300 -0.079 0.000 1.204 136 P CA 0.150 63.189 63.100 -0.102 0.000 0.768 136 P CB 0.970 32.607 31.700 -0.105 0.000 0.842 137 I N 4.055 124.574 120.570 -0.084 0.000 2.315 137 I HA 0.289 4.459 4.170 0.000 0.000 0.291 137 I C 0.445 176.495 176.117 -0.111 0.000 1.006 137 I CA -0.678 60.568 61.300 -0.089 0.000 1.265 137 I CB 0.778 38.709 38.000 -0.114 0.000 1.387 137 I HN 0.082 nan 8.210 nan 0.000 0.475 138 I N 5.160 125.686 120.570 -0.072 0.000 2.404 138 I HA 0.266 4.436 4.170 0.000 0.000 0.293 138 I C 0.651 176.745 176.117 -0.038 0.000 0.992 138 I CA -0.365 60.903 61.300 -0.054 0.000 1.149 138 I CB 1.731 39.711 38.000 -0.032 0.000 1.315 138 I HN 0.611 nan 8.210 nan 0.000 0.446 139 S N 4.762 120.441 115.700 -0.035 0.000 2.634 139 S HA 0.218 4.688 4.470 0.000 0.000 0.261 139 S C 0.991 175.595 174.600 0.007 0.000 1.271 139 S CA -0.365 57.830 58.200 -0.009 0.000 0.985 139 S CB 0.759 63.953 63.200 -0.010 0.000 0.968 139 S HN 0.552 nan 8.310 nan 0.000 0.568 140 N N 1.241 119.954 118.700 0.021 0.000 2.137 140 N HA -0.091 4.649 4.740 0.000 0.000 0.190 140 N C 0.494 176.012 175.510 0.014 0.000 1.017 140 N CA 1.405 54.468 53.050 0.021 0.000 0.859 140 N CB -0.554 37.949 38.487 0.027 0.000 1.002 140 N HN 0.637 nan 8.380 nan 0.000 0.428 141 D N -0.517 119.890 120.400 0.012 0.000 2.325 141 D HA 0.167 4.807 4.640 0.000 0.000 0.234 141 D C 0.853 177.156 176.300 0.005 0.000 1.122 141 D CA 0.212 54.217 54.000 0.008 0.000 0.850 141 D CB -0.339 40.466 40.800 0.008 0.000 0.921 141 D HN 0.303 nan 8.370 nan 0.000 0.513 142 G N 1.279 110.081 108.800 0.003 0.000 2.160 142 G HA2 -0.323 3.637 3.960 0.000 0.000 0.251 142 G HA3 -0.323 3.637 3.960 0.000 0.000 0.251 142 G C 0.275 175.176 174.900 0.002 0.000 1.008 142 G CA 0.093 45.194 45.100 0.001 0.000 0.724 142 G HN 0.303 nan 8.290 nan 0.000 0.514 143 K N 0.389 120.788 120.400 -0.002 0.000 2.182 143 K HA 0.475 4.795 4.320 0.000 0.000 0.262 143 K C 0.221 176.817 176.600 -0.007 0.000 0.957 143 K CA -0.558 55.732 56.287 0.006 0.000 0.842 143 K CB 1.219 33.719 32.500 0.000 0.000 1.099 143 K HN 0.063 nan 8.250 nan 0.000 0.438 144 T N 3.627 118.202 114.554 0.035 0.000 2.793 144 T HA 0.040 4.390 4.350 0.000 0.000 0.289 144 T C 1.325 176.003 174.700 -0.037 0.000 0.956 144 T CA 0.276 62.383 62.100 0.012 0.000 1.177 144 T CB 0.066 68.979 68.868 0.074 0.000 0.897 144 T HN 0.400 nan 8.240 nan 0.000 0.533 145 L N 2.652 123.756 121.223 -0.198 0.000 2.477 145 L HA 0.384 4.724 4.340 0.000 0.000 0.220 145 L C 1.414 177.989 176.870 -0.492 0.000 1.106 145 L CA 0.008 54.583 54.840 -0.442 0.000 0.851 145 L CB -0.028 41.572 42.059 -0.765 0.000 0.994 145 L HN 0.851 nan 8.230 nan 0.000 0.462 146 G N -0.412 108.220 108.800 -0.279 0.000 2.324 146 G HA2 0.367 4.327 3.960 0.000 0.000 0.293 146 G HA3 0.367 4.327 3.960 0.000 0.000 0.293 146 G C -1.829 173.028 174.900 -0.072 0.000 1.297 146 G CA -0.057 44.948 45.100 -0.158 0.000 0.853 146 G HN -0.098 nan 8.290 nan 0.000 0.535 147 V N -2.131 117.815 119.914 0.052 0.000 3.007 147 V HA 0.876 4.996 4.120 0.000 0.000 0.311 147 V C -0.249 175.926 176.094 0.136 0.000 1.120 147 V CA -1.266 61.054 62.300 0.033 0.000 0.980 147 V CB 1.659 33.444 31.823 -0.063 0.000 1.033 147 V HN 0.910 nan 8.190 nan 0.000 0.429 148 I N 2.623 123.201 120.570 0.012 0.000 2.385 148 I HA 0.677 4.847 4.170 0.000 0.000 0.294 148 I C -0.675 175.335 176.117 -0.180 0.000 0.988 148 I CA 0.123 61.310 61.300 -0.189 0.000 1.265 148 I CB 1.483 39.360 38.000 -0.204 0.000 1.388 148 I HN 0.793 nan 8.210 nan 0.000 0.480 149 D N 6.443 126.741 120.400 -0.169 0.000 2.879 149 D HA 0.628 5.268 4.640 0.000 0.000 0.236 149 D C -1.213 175.091 176.300 0.007 0.000 1.171 149 D CA -0.288 53.680 54.000 -0.052 0.000 0.868 149 D CB 1.706 42.578 40.800 0.120 0.000 1.598 149 D HN 0.360 nan 8.370 nan 0.000 0.497 150 I N 2.489 122.981 120.570 -0.131 0.000 2.534 150 I HA 0.321 4.491 4.170 0.000 0.000 0.288 150 I C -0.835 175.273 176.117 -0.016 0.000 1.077 150 I CA -0.868 60.377 61.300 -0.092 0.000 1.051 150 I CB 2.101 39.848 38.000 -0.421 0.000 1.234 150 I HN 0.172 nan 8.210 nan 0.000 0.425 151 D N 4.098 124.626 120.400 0.213 0.000 2.228 151 D HA 0.520 5.160 4.640 0.000 0.000 0.247 151 D C -1.122 175.327 176.300 0.247 0.000 0.995 151 D CA -0.177 53.947 54.000 0.206 0.000 0.903 151 D CB 2.768 43.659 40.800 0.152 0.000 1.205 151 D HN 0.440 nan 8.370 nan 0.000 0.459 152 C N 1.413 120.817 119.300 0.174 0.000 2.797 152 C HA 0.420 4.880 4.460 0.000 0.000 0.306 152 C C 1.164 176.126 174.990 -0.046 0.000 1.207 152 C CA -0.551 58.478 59.018 0.017 0.000 1.507 152 C CB 0.248 27.885 27.740 -0.171 0.000 2.028 152 C HN 0.694 nan 8.230 nan 0.000 0.475 153 L N 1.871 123.044 121.223 -0.083 0.000 2.446 153 L HA 0.205 4.545 4.340 0.000 0.000 0.219 153 L C 0.501 177.252 176.870 -0.198 0.000 1.116 153 L CA 0.839 55.614 54.840 -0.108 0.000 0.844 153 L CB -0.307 41.711 42.059 -0.069 0.000 0.970 153 L HN 0.685 nan 8.230 nan 0.000 0.457 154 D N -1.358 118.921 120.400 -0.202 0.000 2.268 154 D HA 0.235 4.875 4.640 0.000 0.000 0.249 154 D C -0.464 175.693 176.300 -0.239 0.000 1.008 154 D CA -0.378 53.478 54.000 -0.241 0.000 0.939 154 D CB 1.082 41.792 40.800 -0.150 0.000 1.170 154 D HN -0.150 nan 8.370 nan 0.000 0.468 155 Y N 0.471 120.735 120.300 -0.060 0.000 2.426 155 Y HA 0.023 4.574 4.550 0.000 0.000 0.344 155 Y C 1.205 177.061 175.900 -0.073 0.000 1.256 155 Y CA 0.086 58.153 58.100 -0.055 0.000 1.451 155 Y CB 0.332 38.769 38.460 -0.038 0.000 1.342 155 Y HN 0.433 nan 8.280 nan 0.000 0.600 156 E N -0.516 119.761 120.200 0.128 0.000 2.416 156 E HA -0.227 4.123 4.350 0.000 0.000 0.249 156 E C 1.083 177.641 176.600 -0.070 0.000 1.124 156 E CA 0.249 56.678 56.400 0.047 0.000 0.732 156 E CB -1.509 28.223 29.700 0.053 0.000 1.286 156 E HN 1.014 nan 8.360 nan 0.000 0.394 157 G N -0.681 107.997 108.800 -0.205 0.000 2.484 157 G HA2 0.103 4.063 3.960 0.000 0.000 0.218 157 G HA3 0.103 4.063 3.960 0.000 0.000 0.218 157 G C 0.267 174.698 174.900 -0.781 0.000 1.130 157 G CA 0.502 45.225 45.100 -0.627 0.000 0.784 157 G HN 0.222 nan 8.290 nan 0.000 0.543 158 F N -0.312 119.645 119.950 0.012 0.000 2.613 158 F HA 0.534 5.061 4.527 -0.000 0.000 0.314 158 F C -0.492 175.317 175.800 0.015 0.000 1.075 158 F CA -1.203 56.807 58.000 0.017 0.000 0.945 158 F CB 2.262 41.242 39.000 -0.034 0.000 1.310 158 F HN 0.124 nan 8.300 nan 0.000 0.467 159 D N -2.510 118.034 120.400 0.240 0.000 2.812 159 D HA 0.217 4.857 4.640 0.000 0.000 0.318 159 D C -0.018 176.329 176.300 0.078 0.000 1.234 159 D CA -0.566 53.519 54.000 0.141 0.000 0.989 159 D CB 0.514 41.411 40.800 0.161 0.000 1.442 159 D HN 0.533 nan 8.370 nan 0.000 0.537 160 H N -0.926 118.206 119.070 0.104 0.000 2.559 160 H HA 0.073 4.629 4.556 0.000 0.000 0.273 160 H C 1.458 176.847 175.328 0.101 0.000 1.000 160 H CA 0.506 56.606 56.048 0.087 0.000 1.195 160 H CB 0.461 30.259 29.762 0.060 0.000 1.368 160 H HN 0.108 nan 8.280 nan 0.000 0.592 161 V N 0.914 120.949 119.914 0.202 0.000 2.379 161 V HA -0.187 3.933 4.120 0.000 0.000 0.245 161 V C 1.920 178.153 176.094 0.232 0.000 1.044 161 V CA 1.557 63.964 62.300 0.177 0.000 1.036 161 V CB -0.139 31.760 31.823 0.128 0.000 0.664 161 V HN 0.383 nan 8.190 nan 0.000 0.453 162 D N 0.167 120.725 120.400 0.264 0.000 2.123 162 D HA -0.222 4.418 4.640 0.000 0.000 0.196 162 D C 2.093 178.539 176.300 0.244 0.000 0.992 162 D CA 1.566 55.796 54.000 0.383 0.000 0.833 162 D CB -0.159 40.880 40.800 0.398 0.000 0.954 162 D HN 0.450 nan 8.370 nan 0.000 0.455 163 K N 1.159 121.617 120.400 0.096 0.000 2.032 163 K HA -0.212 4.108 4.320 0.000 0.000 0.209 163 K C 2.053 178.686 176.600 0.054 0.000 1.048 163 K CA 1.440 57.733 56.287 0.009 0.000 0.927 163 K CB -0.015 32.453 32.500 -0.053 0.000 0.712 163 K HN 0.027 nan 8.250 nan 0.000 0.441 164 E N -0.235 120.040 120.200 0.124 0.000 2.038 164 E HA -0.235 4.115 4.350 0.000 0.000 0.195 164 E C 1.932 178.611 176.600 0.131 0.000 1.000 164 E CA 1.680 58.154 56.400 0.123 0.000 0.803 164 E CB -0.299 29.487 29.700 0.144 0.000 0.750 164 E HN 0.464 nan 8.360 nan 0.000 0.448 165 F N 0.871 120.857 119.950 0.061 0.000 2.234 165 F HA -0.056 4.471 4.527 0.000 0.000 0.299 165 F C 1.705 177.540 175.800 0.059 0.000 1.087 165 F CA 0.994 59.032 58.000 0.064 0.000 1.340 165 F CB -0.150 38.895 39.000 0.076 0.000 1.031 165 F HN -0.015 nan 8.300 nan 0.000 0.500 166 L N 0.277 121.187 121.223 -0.521 0.000 2.217 166 L HA -0.077 4.263 4.340 0.000 0.000 0.211 166 L C 2.349 179.022 176.870 -0.330 0.000 1.107 166 L CA 1.011 55.472 54.840 -0.631 0.000 0.783 166 L CB -0.635 41.217 42.059 -0.346 0.000 0.919 166 L HN 0.206 nan 8.230 nan 0.000 0.442 167 E N 0.303 120.394 120.200 -0.181 0.000 2.072 167 E HA -0.197 4.153 4.350 0.000 0.000 0.190 167 E C 2.071 178.616 176.600 -0.092 0.000 0.982 167 E CA 0.838 57.176 56.400 -0.103 0.000 0.803 167 E CB 0.068 29.742 29.700 -0.043 0.000 0.755 167 E HN 0.411 nan 8.360 nan 0.000 0.453 168 K N 0.695 121.045 120.400 -0.084 0.000 2.044 168 K HA -0.195 4.125 4.320 0.000 0.000 0.210 168 K C 2.201 178.743 176.600 -0.097 0.000 1.049 168 K CA 1.082 57.341 56.287 -0.046 0.000 0.927 168 K CB -0.231 32.285 32.500 0.027 0.000 0.713 168 K HN 0.013 nan 8.250 nan 0.000 0.443 169 L N 0.911 121.999 121.223 -0.225 0.000 2.083 169 L HA -0.127 4.213 4.340 0.000 0.000 0.209 169 L C 2.130 178.870 176.870 -0.216 0.000 1.083 169 L CA 1.835 56.515 54.840 -0.266 0.000 0.752 169 L CB -0.690 41.122 42.059 -0.411 0.000 0.899 169 L HN 0.154 nan 8.230 nan 0.000 0.433 170 A N -0.857 121.873 122.820 -0.150 0.000 1.933 170 A HA -0.222 4.098 4.320 0.000 0.000 0.218 170 A C 2.335 179.890 177.584 -0.048 0.000 1.175 170 A CA 1.830 53.821 52.037 -0.075 0.000 0.628 170 A CB -0.459 18.504 19.000 -0.061 0.000 0.814 170 A HN 0.500 nan 8.150 nan 0.000 0.444 171 K N -0.341 120.033 120.400 -0.044 0.000 2.057 171 K HA -0.004 4.316 4.320 0.000 0.000 0.206 171 K C 1.807 178.420 176.600 0.021 0.000 1.050 171 K CA 1.315 57.599 56.287 -0.004 0.000 0.935 171 K CB -0.350 32.152 32.500 0.003 0.000 0.715 171 K HN 0.477 nan 8.250 nan 0.000 0.439 172 L N 0.686 121.909 121.223 0.001 0.000 2.046 172 L HA -0.182 4.158 4.340 0.000 0.000 0.208 172 L C 2.322 179.262 176.870 0.117 0.000 1.077 172 L CA 1.075 55.960 54.840 0.076 0.000 0.747 172 L CB -0.489 41.624 42.059 0.090 0.000 0.896 172 L HN 0.167 nan 8.230 nan 0.000 0.432 173 I N 0.354 120.895 120.570 -0.049 0.000 2.163 173 I HA -0.340 3.830 4.170 0.000 0.000 0.243 173 I C 2.420 178.655 176.117 0.196 0.000 1.085 173 I CA 1.722 63.059 61.300 0.061 0.000 1.347 173 I CB -0.383 37.606 38.000 -0.018 0.000 1.044 173 I HN 0.363 nan 8.210 nan 0.000 0.408 174 N N 1.060 119.847 118.700 0.146 0.000 2.104 174 N HA -0.212 4.528 4.740 0.000 0.000 0.190 174 N C 1.758 177.355 175.510 0.145 0.000 1.024 174 N CA 1.560 54.709 53.050 0.165 0.000 0.853 174 N CB 0.010 38.548 38.487 0.084 0.000 1.008 174 N HN 0.097 nan 8.380 nan 0.000 0.424 175 K N -0.332 120.139 120.400 0.118 0.000 2.148 175 K HA -0.000 4.320 4.320 0.000 0.000 0.204 175 K C 1.775 178.437 176.600 0.104 0.000 1.050 175 K CA 1.352 57.699 56.287 0.101 0.000 0.942 175 K CB -0.202 32.353 32.500 0.091 0.000 0.724 175 K HN 0.460 nan 8.250 nan 0.000 0.446 176 S N -1.196 114.587 115.700 0.138 0.000 2.512 176 S HA 0.110 4.580 4.470 0.000 0.000 0.216 176 S C 0.856 175.498 174.600 0.071 0.000 1.006 176 S CA -0.685 57.581 58.200 0.111 0.000 0.915 176 S CB 0.001 63.300 63.200 0.166 0.000 0.824 176 S HN 0.085 nan 8.310 nan 0.000 0.497 177 C N 1.626 120.970 119.300 0.072 0.000 2.456 177 C HA 0.773 5.233 4.460 0.000 0.000 0.325 177 C C 0.050 174.992 174.990 -0.081 0.000 1.217 177 C CA -0.826 58.156 59.018 -0.061 0.000 1.687 177 C CB 1.422 29.029 27.740 -0.222 0.000 2.270 177 C HN 0.330 nan 8.230 nan 0.000 0.499 178 V N 3.394 123.238 119.914 -0.117 0.000 2.350 178 V HA 0.409 4.529 4.120 0.000 0.000 0.276 178 V C -0.287 175.734 176.094 -0.122 0.000 1.028 178 V CA 0.085 62.362 62.300 -0.037 0.000 0.860 178 V CB 0.351 32.186 31.823 0.020 0.000 0.990 178 V HN 0.696 nan 8.190 nan 0.000 0.453 179 F N 0.000 119.963 119.950 0.021 0.000 2.286 179 F HA 0.000 4.527 4.527 0.000 0.000 0.279 179 F CA 0.000 57.926 58.000 -0.123 0.000 1.383 179 F CB 0.000 38.827 39.000 -0.289 0.000 1.145 179 F HN 0.000 nan 8.300 nan 0.000 0.574