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_A 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 0.000 174.557 174.600 -0.072 0.000 1.055 4 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 4 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 5 T N 1.743 116.259 114.554 -0.062 0.000 2.833 5 T HA 0.233 4.582 4.350 -0.002 0.000 0.269 5 T C 1.798 176.340 174.700 -0.262 0.000 1.054 5 T CA 1.604 63.664 62.100 -0.066 0.000 1.135 5 T CB -0.777 68.169 68.868 0.129 0.000 0.869 5 T HN 2.251 nan 8.240 nan 0.000 0.466 6 G N 0.667 109.308 108.800 -0.266 0.000 2.225 6 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.254 6 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.254 6 G C 0.054 174.697 174.900 -0.429 0.000 0.988 6 G CA 0.038 44.927 45.100 -0.351 0.000 0.625 6 G HN 0.606 nan 8.290 nan 0.000 0.527 7 F N 1.855 121.674 119.950 -0.218 0.000 2.382 7 F HA 0.609 5.135 4.527 -0.002 0.000 0.331 7 F C 1.276 176.859 175.800 -0.361 0.000 1.121 7 F CA -0.453 57.419 58.000 -0.213 0.000 1.183 7 F CB 0.732 39.614 39.000 -0.196 0.000 1.207 7 F HN 0.034 nan 8.300 nan 0.000 0.555 8 H N 0.301 119.459 119.070 0.146 0.000 2.670 8 H HA 0.186 4.740 4.556 -0.002 0.000 0.361 8 H C 0.438 175.815 175.328 0.082 0.000 1.169 8 H CA -0.601 55.511 56.048 0.107 0.000 1.198 8 H CB 1.425 31.238 29.762 0.085 0.000 1.700 8 H HN 0.701 nan 8.280 nan 0.000 0.542 9 H N 1.845 121.014 119.070 0.165 0.000 2.357 9 H HA -0.171 4.384 4.556 -0.002 0.000 0.296 9 H C 1.984 177.407 175.328 0.158 0.000 1.108 9 H CA 2.212 58.355 56.048 0.159 0.000 1.273 9 H CB 0.041 29.871 29.762 0.114 0.000 1.367 9 H HN 0.761 nan 8.280 nan 0.000 0.498 10 A N 0.598 123.555 122.820 0.228 0.000 2.070 10 A HA -0.170 4.149 4.320 -0.002 0.000 0.220 10 A C 1.563 179.160 177.584 0.023 0.000 1.159 10 A CA 1.686 53.781 52.037 0.097 0.000 0.656 10 A CB -0.202 18.820 19.000 0.036 0.000 0.800 10 A HN 0.367 nan 8.150 nan 0.000 0.453 11 D N -0.687 119.723 120.400 0.017 0.000 2.351 11 D HA -0.110 4.529 4.640 -0.002 0.000 0.216 11 D C 1.269 177.445 176.300 -0.206 0.000 0.968 11 D CA 0.640 54.602 54.000 -0.064 0.000 0.899 11 D CB -0.437 40.380 40.800 0.029 0.000 0.907 11 D HN 0.568 nan 8.370 nan 0.000 0.514 12 H N -0.082 118.908 119.070 -0.133 0.000 2.518 12 H HA -0.044 4.511 4.556 -0.002 0.000 0.289 12 H C 1.868 176.983 175.328 -0.355 0.000 1.051 12 H CA 0.824 56.760 56.048 -0.186 0.000 1.280 12 H CB 0.436 30.153 29.762 -0.076 0.000 1.380 12 H HN 0.150 nan 8.280 nan 0.000 0.566 13 V N -1.552 118.211 119.914 -0.251 0.000 3.483 13 V HA 0.191 4.310 4.120 -0.002 0.000 0.301 13 V C -0.030 175.785 176.094 -0.465 0.000 1.389 13 V CA -0.402 61.656 62.300 -0.402 0.000 1.101 13 V CB -0.298 31.311 31.823 -0.356 0.000 0.971 13 V HN 0.000 nan 8.190 nan 0.000 0.434 14 N N 2.356 120.805 118.700 -0.417 0.000 2.402 14 N HA 0.359 5.098 4.740 -0.002 0.000 0.259 14 N C -1.296 173.992 175.510 -0.369 0.000 1.167 14 N CA 0.126 53.014 53.050 -0.271 0.000 0.949 14 N CB -0.045 38.364 38.487 -0.131 0.000 1.212 14 N HN 0.615 nan 8.380 nan 0.000 0.493 15 Y N 0.179 120.502 120.300 0.037 0.000 2.686 15 Y HA 0.237 4.786 4.550 -0.001 0.000 0.331 15 Y C 0.504 176.413 175.900 0.014 0.000 0.996 15 Y CA -1.287 56.824 58.100 0.019 0.000 1.293 15 Y CB 0.240 38.706 38.460 0.009 0.000 1.092 15 Y HN 0.329 nan 8.280 nan 0.000 0.524 16 S N 0.130 115.899 115.700 0.116 0.000 2.573 16 S HA -0.093 4.376 4.470 -0.002 0.000 0.297 16 S C 1.285 175.930 174.600 0.076 0.000 1.280 16 S CA 0.093 58.340 58.200 0.077 0.000 1.061 16 S CB 0.939 64.168 63.200 0.049 0.000 0.812 16 S HN 0.793 nan 8.310 nan 0.000 0.500 17 S N 2.140 117.871 115.700 0.052 0.000 2.547 17 S HA -0.087 4.382 4.470 -0.002 0.000 0.235 17 S C 1.258 175.863 174.600 0.008 0.000 0.980 17 S CA 0.449 58.666 58.200 0.027 0.000 0.941 17 S CB -0.624 62.587 63.200 0.018 0.000 0.763 17 S HN 0.802 nan 8.310 nan 0.000 0.532 18 N N 1.109 119.818 118.700 0.015 0.000 2.459 18 N HA 0.126 4.865 4.740 -0.002 0.000 0.181 18 N C 0.181 175.691 175.510 -0.000 0.000 1.046 18 N CA 0.329 53.383 53.050 0.006 0.000 0.904 18 N CB -0.218 38.276 38.487 0.010 0.000 0.964 18 N HN 0.453 nan 8.380 nan 0.000 0.444 19 L N 2.342 123.568 121.223 0.005 0.000 2.426 19 L HA 0.006 4.345 4.340 -0.002 0.000 0.271 19 L C 0.716 177.563 176.870 -0.038 0.000 1.169 19 L CA -0.577 54.259 54.840 -0.006 0.000 0.836 19 L CB 0.264 42.332 42.059 0.015 0.000 1.112 19 L HN 0.189 nan 8.230 nan 0.000 0.465 20 N N 1.502 120.175 118.700 -0.046 0.000 2.379 20 N HA 0.072 4.811 4.740 -0.002 0.000 0.260 20 N C 0.514 175.956 175.510 -0.113 0.000 1.254 20 N CA -0.566 52.443 53.050 -0.069 0.000 0.958 20 N CB 0.533 38.989 38.487 -0.052 0.000 1.208 20 N HN 0.497 nan 8.380 nan 0.000 0.532 21 K N -0.331 119.987 120.400 -0.136 0.000 2.032 21 K HA -0.255 4.064 4.320 -0.002 0.000 0.209 21 K C 1.606 178.080 176.600 -0.210 0.000 1.048 21 K CA 1.619 57.784 56.287 -0.203 0.000 0.927 21 K CB -0.160 32.230 32.500 -0.184 0.000 0.712 21 K HN 0.720 nan 8.250 nan 0.000 0.441 22 E N 0.426 120.546 120.200 -0.134 0.000 2.058 22 E HA -0.246 4.103 4.350 -0.002 0.000 0.194 22 E C 1.754 178.295 176.600 -0.100 0.000 0.997 22 E CA 1.679 58.017 56.400 -0.103 0.000 0.801 22 E CB 0.058 29.728 29.700 -0.051 0.000 0.746 22 E HN 0.399 nan 8.360 nan 0.000 0.450 23 E N 0.272 120.424 120.200 -0.079 0.000 2.051 23 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 23 E C 2.292 178.853 176.600 -0.065 0.000 0.991 23 E CA 1.287 57.658 56.400 -0.047 0.000 0.799 23 E CB -0.168 29.518 29.700 -0.022 0.000 0.748 23 E HN 0.360 nan 8.360 nan 0.000 0.449 24 I N 1.189 121.674 120.570 -0.141 0.000 2.163 24 I HA -0.317 3.852 4.170 -0.002 0.000 0.243 24 I C 2.398 178.316 176.117 -0.331 0.000 1.085 24 I CA 1.229 62.376 61.300 -0.256 0.000 1.347 24 I CB -0.253 37.483 38.000 -0.441 0.000 1.044 24 I HN 0.113 nan 8.210 nan 0.000 0.408 25 L N -0.194 120.777 121.223 -0.420 0.000 2.109 25 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 25 L C 2.539 179.300 176.870 -0.182 0.000 1.086 25 L CA 0.929 55.423 54.840 -0.577 0.000 0.760 25 L CB -0.563 40.937 42.059 -0.932 0.000 0.910 25 L HN 0.206 nan 8.230 nan 0.000 0.437 26 E N 0.522 120.678 120.200 -0.074 0.000 2.072 26 E HA -0.229 4.120 4.350 -0.002 0.000 0.191 26 E C 2.200 178.849 176.600 0.082 0.000 0.985 26 E CA 1.346 57.769 56.400 0.039 0.000 0.801 26 E CB -0.048 29.668 29.700 0.028 0.000 0.750 26 E HN 0.330 nan 8.360 nan 0.000 0.452 27 Q N -0.194 119.653 119.800 0.078 0.000 2.096 27 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 27 Q C 2.396 178.533 176.000 0.228 0.000 0.982 27 Q CA 1.522 57.420 55.803 0.158 0.000 0.850 27 Q CB -0.267 28.607 28.738 0.228 0.000 0.901 27 Q HN 0.351 nan 8.270 nan 0.000 0.422 28 L N 0.518 121.871 121.223 0.217 0.000 1.990 28 L HA -0.274 4.064 4.340 -0.002 0.000 0.213 28 L C 2.150 179.205 176.870 0.309 0.000 1.072 28 L CA 1.452 56.462 54.840 0.284 0.000 0.755 28 L CB -0.261 41.923 42.059 0.207 0.000 0.889 28 L HN 0.268 nan 8.230 nan 0.000 0.432 29 L N -0.920 120.483 121.223 0.300 0.000 2.079 29 L HA -0.271 4.067 4.340 -0.002 0.000 0.210 29 L C 2.505 179.515 176.870 0.234 0.000 1.081 29 L CA 1.297 56.309 54.840 0.286 0.000 0.752 29 L CB -0.534 41.675 42.059 0.249 0.000 0.896 29 L HN 0.356 nan 8.230 nan 0.000 0.433 30 L N -1.212 120.119 121.223 0.179 0.000 2.072 30 L HA -0.148 4.191 4.340 -0.002 0.000 0.205 30 L C 2.745 179.680 176.870 0.108 0.000 1.079 30 L CA 0.854 55.771 54.840 0.128 0.000 0.752 30 L CB -0.345 41.774 42.059 0.100 0.000 0.906 30 L HN 0.149 nan 8.230 nan 0.000 0.436 31 S N -0.955 114.826 115.700 0.136 0.000 2.359 31 S HA -0.274 4.194 4.470 -0.002 0.000 0.224 31 S C 1.870 176.416 174.600 -0.091 0.000 1.035 31 S CA 1.579 59.785 58.200 0.010 0.000 1.018 31 S CB -0.459 62.801 63.200 0.101 0.000 0.876 31 S HN 0.415 nan 8.310 nan 0.000 0.448 32 Y N 2.250 122.549 120.300 -0.003 0.000 2.181 32 Y HA -0.170 4.380 4.550 -0.002 0.000 0.288 32 Y C 2.204 178.100 175.900 -0.006 0.000 1.146 32 Y CA 1.759 59.864 58.100 0.009 0.000 1.164 32 Y CB -0.348 38.163 38.460 0.085 0.000 0.982 32 Y HN 0.306 nan 8.280 nan 0.000 0.515 33 E N -0.531 119.671 120.200 0.004 0.000 2.038 33 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 33 E C 2.433 178.943 176.600 -0.150 0.000 1.000 33 E CA 1.104 57.469 56.400 -0.059 0.000 0.803 33 E CB -0.674 29.052 29.700 0.044 0.000 0.750 33 E HN 0.633 nan 8.360 nan 0.000 0.448 34 G N 1.145 109.879 108.800 -0.110 0.000 2.442 34 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.219 34 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.219 34 G C 1.579 176.380 174.900 -0.165 0.000 1.141 34 G CA 0.597 45.634 45.100 -0.105 0.000 0.763 34 G HN 0.075 nan 8.290 nan 0.000 0.554 35 L N 1.163 122.224 121.223 -0.270 0.000 2.131 35 L HA 0.026 4.365 4.340 -0.002 0.000 0.206 35 L C 2.965 179.668 176.870 -0.278 0.000 1.087 35 L CA 1.302 55.989 54.840 -0.256 0.000 0.767 35 L CB -0.099 41.786 42.059 -0.290 0.000 0.917 35 L HN 0.373 nan 8.230 nan 0.000 0.441 36 S N -2.369 113.053 115.700 -0.463 0.000 2.548 36 S HA -0.074 4.395 4.470 -0.002 0.000 0.215 36 S C 1.355 175.816 174.600 -0.231 0.000 0.976 36 S CA 0.368 58.304 58.200 -0.439 0.000 0.908 36 S CB -0.069 62.623 63.200 -0.846 0.000 0.781 36 S HN 0.303 nan 8.310 nan 0.000 0.519 37 D N 2.386 122.679 120.400 -0.178 0.000 2.117 37 D HA -0.012 4.627 4.640 -0.002 0.000 0.197 37 D C 2.043 178.301 176.300 -0.071 0.000 0.987 37 D CA 1.515 55.457 54.000 -0.098 0.000 0.829 37 D CB -0.703 40.052 40.800 -0.075 0.000 0.961 37 D HN 0.504 nan 8.370 nan 0.000 0.460 38 G N -1.277 107.481 108.800 -0.071 0.000 2.534 38 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.217 38 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.217 38 G C 0.358 175.230 174.900 -0.048 0.000 1.128 38 G CA 0.646 45.718 45.100 -0.048 0.000 0.784 38 G HN 0.359 nan 8.290 nan 0.000 0.542 39 Q N -0.749 119.014 119.800 -0.062 0.000 2.522 39 Q HA 0.291 4.630 4.340 -0.002 0.000 0.285 39 Q C 0.136 176.098 176.000 -0.063 0.000 0.982 39 Q CA -0.416 55.351 55.803 -0.059 0.000 0.805 39 Q CB 1.086 29.784 28.738 -0.067 0.000 1.457 39 Q HN 0.379 nan 8.270 nan 0.000 0.394 40 V N -1.937 117.945 119.914 -0.053 0.000 3.506 40 V HA 0.170 4.289 4.120 -0.002 0.000 0.263 40 V C 0.816 176.869 176.094 -0.069 0.000 1.203 40 V CA 0.477 62.747 62.300 -0.050 0.000 1.133 40 V CB -0.269 31.535 31.823 -0.031 0.000 0.802 40 V HN 0.784 nan 8.190 nan 0.000 0.459 41 N N 2.513 121.161 118.700 -0.088 0.000 2.417 41 N HA -0.109 4.630 4.740 -0.002 0.000 0.272 41 N C 1.108 176.519 175.510 -0.167 0.000 1.304 41 N CA 0.556 53.522 53.050 -0.141 0.000 0.906 41 N CB 0.331 38.717 38.487 -0.167 0.000 1.135 41 N HN 0.844 nan 8.380 nan 0.000 0.483 42 W N 4.719 125.852 121.300 -0.277 0.000 2.467 42 W HA -0.060 4.598 4.660 -0.002 0.000 0.275 42 W C 0.780 177.177 176.519 -0.203 0.000 1.239 42 W CA 0.138 57.261 57.345 -0.370 0.000 1.266 42 W CB -0.828 28.163 29.460 -0.782 0.000 1.112 42 W HN 0.230 nan 8.180 nan 0.000 0.576 43 V N 2.014 121.399 119.914 -0.881 0.000 2.358 43 V HA -0.337 3.782 4.120 -0.002 0.000 0.246 43 V C 2.867 178.767 176.094 -0.323 0.000 1.047 43 V CA 2.222 64.060 62.300 -0.770 0.000 1.035 43 V CB -1.509 29.799 31.823 -0.858 0.000 0.658 43 V HN 0.470 nan 8.190 nan 0.000 0.452 44 C N 1.378 120.517 119.300 -0.267 0.000 2.413 44 C HA -0.188 4.271 4.460 -0.002 0.000 0.278 44 C C 2.801 177.741 174.990 -0.083 0.000 1.224 44 C CA 1.796 60.721 59.018 -0.156 0.000 1.732 44 C CB -1.427 26.226 27.740 -0.146 0.000 2.050 44 C HN 0.669 nan 8.230 nan 0.000 0.463 45 N N 0.909 119.575 118.700 -0.058 0.000 2.166 45 N HA -0.044 4.695 4.740 -0.002 0.000 0.186 45 N C 1.734 177.327 175.510 0.138 0.000 1.019 45 N CA 1.459 54.532 53.050 0.038 0.000 0.856 45 N CB -0.584 37.949 38.487 0.076 0.000 0.993 45 N HN 0.568 nan 8.380 nan 0.000 0.426 46 L N 0.178 121.406 121.223 0.009 0.000 2.131 46 L HA 0.005 4.344 4.340 -0.002 0.000 0.206 46 L C 2.195 179.116 176.870 0.084 0.000 1.087 46 L CA 0.608 55.348 54.840 -0.167 0.000 0.767 46 L CB -0.511 41.266 42.059 -0.470 0.000 0.917 46 L HN 0.069 nan 8.230 nan 0.000 0.441 47 S N 0.514 116.243 115.700 0.048 0.000 2.359 47 S HA -0.201 4.268 4.470 -0.002 0.000 0.222 47 S C 1.780 176.439 174.600 0.098 0.000 1.038 47 S CA 1.717 59.946 58.200 0.049 0.000 1.051 47 S CB -0.362 62.813 63.200 -0.042 0.000 0.944 47 S HN 0.429 nan 8.310 nan 0.000 0.433 48 N N 1.536 120.288 118.700 0.088 0.000 2.104 48 N HA -0.030 4.709 4.740 -0.002 0.000 0.190 48 N C 1.778 177.426 175.510 0.231 0.000 1.024 48 N CA 1.292 54.414 53.050 0.121 0.000 0.853 48 N CB -0.670 37.858 38.487 0.068 0.000 1.008 48 N HN 0.418 nan 8.380 nan 0.000 0.424 49 A N 0.535 123.549 122.820 0.322 0.000 1.940 49 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 49 A C 2.424 180.268 177.584 0.433 0.000 1.176 49 A CA 2.188 54.487 52.037 0.436 0.000 0.631 49 A CB -0.849 18.422 19.000 0.452 0.000 0.814 49 A HN 0.487 nan 8.150 nan 0.000 0.446 50 S N -0.769 115.195 115.700 0.440 0.000 2.368 50 S HA -0.162 4.307 4.470 -0.002 0.000 0.225 50 S C 2.173 176.929 174.600 0.260 0.000 1.030 50 S CA 1.799 60.178 58.200 0.298 0.000 0.999 50 S CB -0.820 62.506 63.200 0.209 0.000 0.844 50 S HN 0.525 nan 8.310 nan 0.000 0.459 51 S N 1.477 117.328 115.700 0.251 0.000 2.359 51 S HA -0.006 4.462 4.470 -0.002 0.000 0.224 51 S C 1.871 176.777 174.600 0.512 0.000 1.035 51 S CA 1.433 59.835 58.200 0.337 0.000 1.018 51 S CB -0.782 62.562 63.200 0.241 0.000 0.876 51 S HN 0.592 nan 8.310 nan 0.000 0.448 52 L N 0.836 122.306 121.223 0.412 0.000 1.990 52 L HA -0.161 4.178 4.340 -0.002 0.000 0.213 52 L C 2.409 179.556 176.870 0.462 0.000 1.072 52 L CA 1.657 56.767 54.840 0.451 0.000 0.755 52 L CB -0.662 41.632 42.059 0.391 0.000 0.889 52 L HN 0.363 nan 8.230 nan 0.000 0.432 53 I N -1.329 119.491 120.570 0.416 0.000 2.127 53 I HA -0.367 3.802 4.170 -0.002 0.000 0.241 53 I C 2.451 178.824 176.117 0.426 0.000 1.075 53 I CA 1.668 63.219 61.300 0.418 0.000 1.334 53 I CB -0.553 37.617 38.000 0.283 0.000 1.040 53 I HN 0.505 nan 8.210 nan 0.000 0.405 54 W N 1.889 123.298 121.300 0.181 0.000 2.317 54 W HA -0.275 4.385 4.660 0.000 0.000 0.318 54 W C 2.569 179.123 176.519 0.058 0.000 1.227 54 W CA 2.190 59.574 57.345 0.064 0.000 1.269 54 W CB -0.629 28.785 29.460 -0.076 0.000 1.155 54 W HN 0.274 nan 8.180 nan 0.000 0.484 55 H N -0.078 119.258 119.070 0.443 0.000 2.428 55 H HA 0.029 4.584 4.556 -0.002 0.000 0.296 55 H C 2.441 177.889 175.328 0.200 0.000 1.062 55 H CA 2.019 58.286 56.048 0.366 0.000 1.350 55 H CB -0.647 29.401 29.762 0.476 0.000 1.403 55 H HN 0.133 nan 8.280 nan 0.000 0.533 56 A N 0.357 123.271 122.820 0.156 0.000 1.883 56 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 56 A C 1.744 179.111 177.584 -0.362 0.000 1.186 56 A CA 1.613 53.394 52.037 -0.428 0.000 0.624 56 A CB -0.976 17.743 19.000 -0.469 0.000 0.822 56 A HN 0.454 nan 8.150 nan 0.000 0.444 57 Y N 0.036 120.238 120.300 -0.162 0.000 2.314 57 Y HA -0.084 4.464 4.550 -0.003 0.000 0.293 57 Y C 2.461 178.231 175.900 -0.216 0.000 1.129 57 Y CA 1.516 59.515 58.100 -0.168 0.000 1.201 57 Y CB 0.052 38.452 38.460 -0.099 0.000 0.999 57 Y HN 0.195 nan 8.280 nan 0.000 0.541 58 K N -0.719 119.590 120.400 -0.152 0.000 2.097 58 K HA -0.151 4.168 4.320 -0.002 0.000 0.205 58 K C 2.416 178.970 176.600 -0.077 0.000 1.050 58 K CA 1.295 57.476 56.287 -0.176 0.000 0.938 58 K CB -0.385 31.977 32.500 -0.230 0.000 0.718 58 K HN 0.149 nan 8.250 nan 0.000 0.442 59 S N 1.203 116.875 115.700 -0.046 0.000 2.402 59 S HA -0.030 4.439 4.470 -0.002 0.000 0.229 59 S C 1.787 176.327 174.600 -0.100 0.000 1.021 59 S CA 0.646 58.832 58.200 -0.024 0.000 0.974 59 S CB -0.050 63.163 63.200 0.020 0.000 0.800 59 S HN 0.211 nan 8.310 nan 0.000 0.484 60 L N 1.164 122.279 121.223 -0.180 0.000 2.610 60 L HA 0.181 4.520 4.340 -0.002 0.000 0.232 60 L C 1.458 178.256 176.870 -0.120 0.000 1.149 60 L CA 0.510 55.235 54.840 -0.192 0.000 0.872 60 L CB -0.530 41.341 42.059 -0.313 0.000 0.992 60 L HN 0.479 nan 8.230 nan 0.000 0.447 61 A N -0.916 121.848 122.820 -0.093 0.000 2.847 61 A HA -0.168 4.151 4.320 -0.002 0.000 0.263 61 A C 0.400 177.934 177.584 -0.083 0.000 1.391 61 A CA 0.558 52.550 52.037 -0.076 0.000 0.866 61 A CB -2.397 16.566 19.000 -0.061 0.000 1.057 61 A HN 0.102 nan 8.150 nan 0.000 0.673 62 V N 1.158 121.025 119.914 -0.078 0.000 2.432 62 V HA 0.271 4.390 4.120 -0.002 0.000 0.271 62 V C 0.792 176.813 176.094 -0.122 0.000 1.046 62 V CA 0.306 62.555 62.300 -0.086 0.000 0.945 62 V CB 1.461 33.289 31.823 0.007 0.000 0.992 62 V HN 0.468 nan 8.190 nan 0.000 0.471 63 D N 5.199 125.517 120.400 -0.137 0.000 2.671 63 D HA 0.140 4.779 4.640 -0.002 0.000 0.228 63 D C 0.380 176.596 176.300 -0.140 0.000 1.102 63 D CA -0.140 53.780 54.000 -0.133 0.000 1.044 63 D CB -0.239 40.500 40.800 -0.103 0.000 1.113 63 D HN 0.589 nan 8.370 nan 0.000 0.480 64 I N -0.956 119.496 120.570 -0.197 0.000 2.662 64 I HA 0.295 4.464 4.170 -0.002 0.000 0.291 64 I C 0.980 177.012 176.117 -0.143 0.000 1.046 64 I CA -0.506 60.697 61.300 -0.162 0.000 1.361 64 I CB 1.149 39.020 38.000 -0.215 0.000 1.429 64 I HN -0.028 nan 8.210 nan 0.000 0.558 65 N N 2.723 121.483 118.700 0.100 0.000 2.168 65 N HA 0.112 4.851 4.740 -0.002 0.000 0.216 65 N C -0.764 175.111 175.510 0.608 0.000 1.259 65 N CA -0.173 53.067 53.050 0.317 0.000 0.902 65 N CB 0.376 39.000 38.487 0.229 0.000 1.079 65 N HN 0.832 nan 8.380 nan 0.000 0.507 66 W N 0.713 122.192 121.300 0.298 0.000 3.256 66 W HA 0.699 5.358 4.660 -0.003 0.000 0.324 66 W C -1.792 174.877 176.519 0.250 0.000 1.196 66 W CA -0.382 57.145 57.345 0.302 0.000 1.206 66 W CB 2.036 31.559 29.460 0.106 0.000 1.385 66 W HN 0.139 nan 8.180 nan 0.000 0.522 67 A N 3.345 126.142 122.820 -0.038 0.000 2.466 67 A HA 0.844 5.163 4.320 -0.002 0.000 0.284 67 A C -0.510 176.783 177.584 -0.485 0.000 1.049 67 A CA 0.173 52.148 52.037 -0.103 0.000 0.760 67 A CB 0.720 19.805 19.000 0.143 0.000 1.274 67 A HN 1.416 nan 8.150 nan 0.000 0.412 68 G N 0.425 108.881 108.800 -0.575 0.000 2.364 68 G HA2 0.627 4.586 3.960 -0.002 0.000 0.286 68 G HA3 0.627 4.586 3.960 -0.002 0.000 0.286 68 G C -1.701 172.852 174.900 -0.578 0.000 1.241 68 G CA -0.447 44.287 45.100 -0.610 0.000 0.887 68 G HN 0.780 nan 8.290 nan 0.000 0.484 69 F N -0.859 119.211 119.950 0.199 0.000 2.599 69 F HA 0.768 5.294 4.527 -0.001 0.000 0.311 69 F C -0.993 174.926 175.800 0.198 0.000 1.076 69 F CA -0.803 57.351 58.000 0.256 0.000 0.937 69 F CB 2.240 41.365 39.000 0.209 0.000 1.282 69 F HN 0.395 nan 8.300 nan 0.000 0.460 70 Y N 0.495 121.009 120.300 0.356 0.000 2.509 70 Y HA 0.767 5.315 4.550 -0.002 0.000 0.341 70 Y C -0.541 175.443 175.900 0.141 0.000 1.038 70 Y CA -1.169 57.070 58.100 0.231 0.000 1.089 70 Y CB 2.118 40.647 38.460 0.115 0.000 1.241 70 Y HN 0.292 nan 8.280 nan 0.000 0.468 71 V N 1.491 121.525 119.914 0.200 0.000 2.735 71 V HA 0.329 4.448 4.120 -0.002 0.000 0.310 71 V C -0.551 175.559 176.094 0.026 0.000 1.061 71 V CA -1.060 61.224 62.300 -0.027 0.000 0.913 71 V CB 2.348 34.016 31.823 -0.258 0.000 1.005 71 V HN 0.830 nan 8.190 nan 0.000 0.428 72 T N 4.246 118.776 114.554 -0.039 0.000 2.867 72 T HA 0.088 4.437 4.350 -0.002 0.000 0.297 72 T C 0.084 174.784 174.700 -0.000 0.000 0.989 72 T CA 0.392 62.524 62.100 0.054 0.000 1.159 72 T CB 0.256 69.151 68.868 0.046 0.000 0.928 72 T HN 0.722 nan 8.240 nan 0.000 0.538 73 Q N 2.023 121.845 119.800 0.036 0.000 2.361 73 Q HA 0.314 4.653 4.340 -0.002 0.000 0.276 73 Q C 1.376 177.382 176.000 0.011 0.000 1.022 73 Q CA -0.081 55.745 55.803 0.037 0.000 0.898 73 Q CB 0.468 29.231 28.738 0.042 0.000 1.246 73 Q HN 0.820 nan 8.270 nan 0.000 0.410 74 A N 2.707 125.551 122.820 0.039 0.000 1.852 74 A HA -0.289 4.030 4.320 -0.002 0.000 0.217 74 A C 2.046 179.637 177.584 0.011 0.000 1.215 74 A CA 2.551 54.610 52.037 0.037 0.000 0.641 74 A CB -1.334 17.707 19.000 0.067 0.000 0.838 74 A HN 0.951 nan 8.150 nan 0.000 0.450 75 S N -0.727 114.980 115.700 0.011 0.000 2.368 75 S HA -0.019 4.450 4.470 -0.002 0.000 0.224 75 S C 0.730 175.313 174.600 -0.029 0.000 1.029 75 S CA 1.164 59.362 58.200 -0.003 0.000 0.988 75 S CB -0.234 62.969 63.200 0.005 0.000 0.838 75 S HN 0.469 nan 8.310 nan 0.000 0.462 76 E N 0.936 121.109 120.200 -0.044 0.000 2.133 76 E HA 0.432 4.781 4.350 -0.002 0.000 0.274 76 E C 0.041 176.548 176.600 -0.154 0.000 0.930 76 E CA -0.284 56.065 56.400 -0.086 0.000 0.770 76 E CB 1.506 31.161 29.700 -0.075 0.000 1.104 76 E HN 0.250 nan 8.360 nan 0.000 0.403 77 E N 1.795 121.878 120.200 -0.195 0.000 2.333 77 E HA -0.087 4.262 4.350 -0.002 0.000 0.198 77 E C 0.235 176.439 176.600 -0.659 0.000 1.007 77 E CA 0.828 57.055 56.400 -0.288 0.000 0.845 77 E CB 0.105 29.680 29.700 -0.208 0.000 0.766 77 E HN 0.308 nan 8.360 nan 0.000 0.507 78 N N -0.049 118.237 118.700 -0.691 0.000 2.338 78 N HA 0.089 4.828 4.740 -0.002 0.000 0.251 78 N C -0.783 174.311 175.510 -0.694 0.000 1.199 78 N CA 0.154 52.514 53.050 -1.149 0.000 0.879 78 N CB 1.427 39.599 38.487 -0.525 0.000 1.159 78 N HN -0.092 nan 8.380 nan 0.000 0.514 79 T N 1.015 115.345 114.554 -0.374 0.000 2.879 79 T HA 0.447 4.795 4.350 -0.002 0.000 0.290 79 T C 0.010 174.848 174.700 0.229 0.000 0.993 79 T CA -0.437 61.692 62.100 0.048 0.000 0.975 79 T CB 1.928 70.803 68.868 0.012 0.000 0.981 79 T HN -0.051 nan 8.240 nan 0.000 0.439 80 L N 3.628 125.045 121.223 0.325 0.000 2.305 80 L HA 0.621 4.960 4.340 -0.002 0.000 0.281 80 L C -0.273 176.780 176.870 0.305 0.000 1.085 80 L CA -0.788 54.233 54.840 0.301 0.000 0.813 80 L CB 1.048 43.235 42.059 0.213 0.000 1.157 80 L HN 0.546 nan 8.230 nan 0.000 0.436 81 I N 3.399 124.148 120.570 0.298 0.000 2.474 81 I HA 0.314 4.483 4.170 -0.002 0.000 0.294 81 I C -0.414 175.828 176.117 0.207 0.000 1.005 81 I CA -0.756 60.700 61.300 0.259 0.000 1.113 81 I CB 1.725 39.834 38.000 0.182 0.000 1.289 81 I HN 0.411 nan 8.210 nan 0.000 0.436 82 L N 7.676 128.943 121.223 0.074 0.000 2.601 82 L HA 0.394 4.733 4.340 -0.002 0.000 0.277 82 L C 0.409 177.292 176.870 0.022 0.000 1.219 82 L CA 1.084 55.763 54.840 -0.268 0.000 0.915 82 L CB -0.140 41.858 42.059 -0.102 0.000 1.160 82 L HN 0.758 nan 8.230 nan 0.000 0.494 83 G N 4.384 113.217 108.800 0.055 0.000 2.938 83 G HA2 0.622 4.581 3.960 -0.002 0.000 0.258 83 G HA3 0.622 4.581 3.960 -0.002 0.000 0.258 83 G C -2.849 172.266 174.900 0.358 0.000 1.356 83 G CA -1.275 44.015 45.100 0.317 0.000 1.052 83 G HN 0.544 nan 8.290 nan 0.000 0.550 84 P HA 0.362 nan 4.420 nan 0.000 0.268 84 P C -0.904 176.555 177.300 0.265 0.000 1.208 84 P CA 0.351 63.566 63.100 0.191 0.000 0.777 84 P CB 0.299 32.089 31.700 0.150 0.000 0.875 85 F N -1.560 118.321 119.950 -0.116 0.000 2.744 85 F HA 0.460 4.986 4.527 -0.002 0.000 0.311 85 F C -1.717 173.822 175.800 -0.436 0.000 1.144 85 F CA -1.159 56.577 58.000 -0.440 0.000 0.938 85 F CB 0.944 39.376 39.000 -0.947 0.000 1.292 85 F HN 0.051 nan 8.300 nan 0.000 0.444 86 Q N 1.884 121.476 119.800 -0.347 0.000 2.293 86 Q HA 0.743 5.082 4.340 -0.002 0.000 0.261 86 Q C 0.191 175.945 176.000 -0.410 0.000 0.960 86 Q CA -0.046 55.468 55.803 -0.481 0.000 0.882 86 Q CB 1.569 29.973 28.738 -0.557 0.000 1.275 86 Q HN 1.348 nan 8.270 nan 0.000 0.445 87 G N 1.876 110.463 108.800 -0.355 0.000 2.270 87 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.268 87 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.268 87 G C -1.303 173.812 174.900 0.358 0.000 1.312 87 G CA -0.961 44.163 45.100 0.040 0.000 1.050 87 G HN 0.372 nan 8.290 nan 0.000 0.474 88 K N -0.217 120.496 120.400 0.523 0.000 2.095 88 K HA 0.624 4.943 4.320 -0.002 0.000 0.252 88 K C 0.423 177.303 176.600 0.468 0.000 0.977 88 K CA -0.704 55.831 56.287 0.414 0.000 0.900 88 K CB 2.069 34.725 32.500 0.260 0.000 1.060 88 K HN 0.460 nan 8.250 nan 0.000 0.449 89 V N 1.800 121.924 119.914 0.350 0.000 2.742 89 V HA -0.115 4.004 4.120 -0.002 0.000 0.302 89 V C 0.337 176.458 176.094 0.045 0.000 1.133 89 V CA 0.657 63.114 62.300 0.261 0.000 1.284 89 V CB -0.370 31.555 31.823 0.169 0.000 0.850 89 V HN 0.913 nan 8.190 nan 0.000 0.494 90 A N 5.170 127.946 122.820 -0.074 0.000 2.435 90 A HA 0.663 4.982 4.320 -0.002 0.000 0.296 90 A C -0.214 177.300 177.584 -0.117 0.000 1.147 90 A CA -0.603 51.270 52.037 -0.275 0.000 0.775 90 A CB 1.139 19.749 19.000 -0.650 0.000 1.340 90 A HN 0.852 nan 8.150 nan 0.000 0.427 91 c N 0.593 119.121 118.600 -0.119 0.000 2.642 91 c HA 0.193 4.762 4.570 -0.002 0.000 0.420 91 c C 1.816 175.978 174.090 0.120 0.000 1.349 91 c CA 0.153 56.475 56.329 -0.011 0.000 1.821 91 c CB -0.585 41.886 42.510 -0.065 0.000 2.637 91 c HN 1.019 nan 8.230 nan 0.000 0.605 92 Q N 1.311 121.174 119.800 0.104 0.000 2.096 92 Q HA 0.104 4.443 4.340 -0.002 0.000 0.197 92 Q C 0.625 176.745 176.000 0.200 0.000 0.964 92 Q CA 1.074 56.957 55.803 0.133 0.000 0.838 92 Q CB 0.125 28.920 28.738 0.095 0.000 0.906 92 Q HN 0.811 nan 8.270 nan 0.000 0.444 93 M N 0.212 119.912 119.600 0.166 0.000 2.378 93 M HA 0.470 4.949 4.480 -0.002 0.000 0.289 93 M C -1.902 174.447 176.300 0.082 0.000 1.136 93 M CA -0.356 55.037 55.300 0.154 0.000 0.917 93 M CB 2.045 34.705 32.600 0.100 0.000 1.669 93 M HN -0.028 nan 8.290 nan 0.000 0.461 94 I N 3.836 124.445 120.570 0.065 0.000 2.512 94 I HA 0.279 4.448 4.170 -0.002 0.000 0.287 94 I C -0.583 175.563 176.117 0.049 0.000 1.069 94 I CA -1.030 60.250 61.300 -0.034 0.000 1.056 94 I CB 2.080 39.938 38.000 -0.237 0.000 1.229 94 I HN 0.548 nan 8.210 nan 0.000 0.429 95 Q N 3.886 123.717 119.800 0.051 0.000 2.392 95 Q HA 0.281 4.620 4.340 -0.002 0.000 0.262 95 Q C -0.585 175.535 176.000 0.200 0.000 1.003 95 Q CA -0.062 55.812 55.803 0.118 0.000 0.888 95 Q CB 0.675 29.451 28.738 0.063 0.000 1.260 95 Q HN 0.294 nan 8.270 nan 0.000 0.435 96 F N 0.442 120.367 119.950 -0.042 0.000 2.572 96 F HA 0.197 4.723 4.527 -0.001 0.000 0.370 96 F C 1.650 177.427 175.800 -0.037 0.000 1.103 96 F CA 1.468 59.442 58.000 -0.043 0.000 1.286 96 F CB 0.115 39.093 39.000 -0.035 0.000 1.105 96 F HN 0.779 nan 8.300 nan 0.000 0.583 97 G N 1.779 110.618 108.800 0.064 0.000 2.213 97 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.236 97 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.236 97 G C 0.184 175.090 174.900 0.010 0.000 0.991 97 G CA -0.435 44.686 45.100 0.034 0.000 0.629 97 G HN 0.413 nan 8.290 nan 0.000 0.517 98 K N 1.304 121.702 120.400 -0.002 0.000 2.235 98 K HA 0.617 4.936 4.320 -0.002 0.000 0.266 98 K C 0.920 177.497 176.600 -0.039 0.000 0.980 98 K CA 0.389 56.667 56.287 -0.015 0.000 0.849 98 K CB 1.030 33.518 32.500 -0.021 0.000 1.098 98 K HN 1.539 nan 8.250 nan 0.000 0.445 99 G N 0.891 109.705 108.800 0.023 0.000 2.806 99 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.236 99 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.236 99 G C 0.883 175.811 174.900 0.047 0.000 1.387 99 G CA -0.310 44.824 45.100 0.055 0.000 0.884 99 G HN 0.224 nan 8.290 nan 0.000 0.560 100 V N -0.162 119.703 119.914 -0.081 0.000 2.287 100 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 100 V C 3.193 179.176 176.094 -0.185 0.000 1.053 100 V CA 2.878 65.055 62.300 -0.204 0.000 1.027 100 V CB -1.261 30.341 31.823 -0.369 0.000 0.646 100 V HN 0.919 nan 8.190 nan 0.000 0.447 101 C N 1.015 120.164 119.300 -0.252 0.000 2.413 101 C HA -0.084 4.375 4.460 -0.002 0.000 0.277 101 C C 2.981 177.795 174.990 -0.294 0.000 1.228 101 C CA 1.028 59.864 59.018 -0.302 0.000 1.731 101 C CB -1.725 25.726 27.740 -0.483 0.000 2.042 101 C HN 0.690 nan 8.230 nan 0.000 0.468 102 G N -0.431 108.214 108.800 -0.259 0.000 2.471 102 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.219 102 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.219 102 G C 1.624 176.397 174.900 -0.211 0.000 1.125 102 G CA 1.575 46.528 45.100 -0.245 0.000 0.775 102 G HN 0.539 nan 8.290 nan 0.000 0.548 103 T N 1.491 115.972 114.554 -0.123 0.000 2.770 103 T HA 0.099 4.448 4.350 -0.002 0.000 0.263 103 T C 2.862 177.495 174.700 -0.112 0.000 1.039 103 T CA 1.237 63.300 62.100 -0.062 0.000 1.142 103 T CB -0.327 68.575 68.868 0.057 0.000 0.868 103 T HN 0.333 nan 8.240 nan 0.000 0.435 104 A N 1.573 124.307 122.820 -0.143 0.000 1.940 104 A HA 0.095 4.414 4.320 -0.002 0.000 0.219 104 A C 2.610 180.054 177.584 -0.233 0.000 1.176 104 A CA 1.885 53.827 52.037 -0.158 0.000 0.631 104 A CB -1.065 17.840 19.000 -0.158 0.000 0.814 104 A HN 0.506 nan 8.150 nan 0.000 0.446 105 A N -1.082 121.504 122.820 -0.390 0.000 1.933 105 A HA -0.067 4.251 4.320 -0.002 0.000 0.218 105 A C 2.457 179.716 177.584 -0.542 0.000 1.175 105 A CA 2.162 53.789 52.037 -0.684 0.000 0.628 105 A CB -0.682 17.479 19.000 -1.398 0.000 0.814 105 A HN 0.575 nan 8.150 nan 0.000 0.444 106 S N -0.938 114.563 115.700 -0.331 0.000 2.421 106 S HA -0.092 4.377 4.470 -0.002 0.000 0.224 106 S C 2.083 176.663 174.600 -0.033 0.000 1.035 106 S CA 1.830 59.986 58.200 -0.073 0.000 0.953 106 S CB -0.468 62.724 63.200 -0.013 0.000 0.810 106 S HN 0.774 nan 8.310 nan 0.000 0.497 107 T N -1.166 113.350 114.554 -0.063 0.000 3.054 107 T HA 0.256 4.605 4.350 -0.002 0.000 0.259 107 T C 0.659 175.335 174.700 -0.040 0.000 1.092 107 T CA 0.510 62.588 62.100 -0.036 0.000 1.121 107 T CB -0.468 68.381 68.868 -0.032 0.000 0.912 107 T HN 0.509 nan 8.240 nan 0.000 0.489 108 K N 0.235 120.595 120.400 -0.067 0.000 3.281 108 K HA -0.172 4.147 4.320 -0.002 0.000 0.295 108 K C -0.216 176.353 176.600 -0.052 0.000 1.233 108 K CA 1.018 57.268 56.287 -0.061 0.000 0.866 108 K CB -1.430 31.050 32.500 -0.034 0.000 1.265 108 K HN 0.640 nan 8.250 nan 0.000 0.482 109 E N 0.265 120.432 120.200 -0.055 0.000 2.312 109 E HA 0.328 4.677 4.350 -0.002 0.000 0.267 109 E C -0.795 175.775 176.600 -0.050 0.000 0.894 109 E CA -0.615 55.761 56.400 -0.041 0.000 0.773 109 E CB 1.519 31.204 29.700 -0.025 0.000 1.241 109 E HN 0.079 nan 8.360 nan 0.000 0.432 110 T N 3.643 118.172 114.554 -0.042 0.000 2.919 110 T HA 0.209 4.558 4.350 -0.002 0.000 0.302 110 T C -0.699 173.978 174.700 -0.038 0.000 1.031 110 T CA -0.303 61.767 62.100 -0.050 0.000 1.127 110 T CB 0.416 69.261 68.868 -0.039 0.000 0.952 110 T HN 0.259 nan 8.240 nan 0.000 0.540 111 Q N 2.721 122.485 119.800 -0.060 0.000 2.333 111 Q HA 0.506 4.845 4.340 -0.002 0.000 0.268 111 Q C -0.656 175.306 176.000 -0.063 0.000 1.007 111 Q CA -0.336 55.438 55.803 -0.048 0.000 0.810 111 Q CB 2.105 30.801 28.738 -0.071 0.000 1.264 111 Q HN 0.610 nan 8.270 nan 0.000 0.452 112 I N 2.084 122.646 120.570 -0.015 0.000 2.389 112 I HA 0.416 4.584 4.170 -0.002 0.000 0.288 112 I C -0.502 175.630 176.117 0.024 0.000 0.999 112 I CA -1.052 60.255 61.300 0.013 0.000 1.129 112 I CB 1.876 39.917 38.000 0.069 0.000 1.288 112 I HN 0.131 nan 8.210 nan 0.000 0.444 113 V N 8.328 128.243 119.914 0.001 0.000 2.407 113 V HA 0.290 4.409 4.120 -0.002 0.000 0.291 113 V C -1.582 174.539 176.094 0.046 0.000 1.018 113 V CA -1.049 61.242 62.300 -0.015 0.000 0.842 113 V CB 1.582 33.281 31.823 -0.207 0.000 0.996 113 V HN 0.598 nan 8.190 nan 0.000 0.426 114 P HA 0.054 nan 4.420 nan 0.000 0.224 114 P C 0.074 177.450 177.300 0.127 0.000 1.157 114 P CA 0.877 64.028 63.100 0.085 0.000 0.799 114 P CB 0.717 32.450 31.700 0.055 0.000 0.809 115 D N -0.117 120.336 120.400 0.088 0.000 2.479 115 D HA 0.103 4.742 4.640 -0.002 0.000 0.246 115 D C 1.070 177.386 176.300 0.026 0.000 1.336 115 D CA -0.491 53.586 54.000 0.128 0.000 0.967 115 D CB 1.723 42.532 40.800 0.014 0.000 1.275 115 D HN -0.230 nan 8.370 nan 0.000 0.577 116 V N 2.112 121.972 119.914 -0.091 0.000 2.515 116 V HA -0.057 4.061 4.120 -0.002 0.000 0.250 116 V C 1.492 177.414 176.094 -0.287 0.000 1.058 116 V CA 0.949 63.013 62.300 -0.392 0.000 1.064 116 V CB -0.438 30.814 31.823 -0.952 0.000 0.675 116 V HN 0.388 nan 8.190 nan 0.000 0.461 117 N N 1.223 119.859 118.700 -0.106 0.000 2.453 117 N HA -0.071 4.668 4.740 -0.002 0.000 0.183 117 N C 1.478 177.006 175.510 0.030 0.000 1.041 117 N CA 1.231 54.277 53.050 -0.007 0.000 0.900 117 N CB -0.200 38.312 38.487 0.041 0.000 0.961 117 N HN 0.615 nan 8.380 nan 0.000 0.443 118 K N -0.313 120.108 120.400 0.035 0.000 2.387 118 K HA 0.043 4.362 4.320 -0.002 0.000 0.198 118 K C -0.422 176.224 176.600 0.076 0.000 1.022 118 K CA -0.197 56.113 56.287 0.037 0.000 1.128 118 K CB 0.246 32.751 32.500 0.009 0.000 0.853 118 K HN 0.106 nan 8.250 nan 0.000 0.523 119 Y N 2.874 123.151 120.300 -0.037 0.000 2.434 119 Y HA 0.223 4.771 4.550 -0.003 0.000 0.341 119 Y C -2.474 173.439 175.900 0.022 0.000 0.965 119 Y CA -3.216 54.876 58.100 -0.013 0.000 1.205 119 Y CB 0.719 39.165 38.460 -0.024 0.000 1.121 119 Y HN -0.043 nan 8.280 nan 0.000 0.507 120 P HA 0.174 nan 4.420 nan 0.000 0.263 120 P C 0.661 177.893 177.300 -0.113 0.000 1.195 120 P CA 1.358 64.379 63.100 -0.130 0.000 0.762 120 P CB 0.792 32.389 31.700 -0.171 0.000 0.799 121 G N 1.390 110.208 108.800 0.031 0.000 2.176 121 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.232 121 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.232 121 G C 0.330 175.329 174.900 0.165 0.000 0.986 121 G CA -0.132 45.006 45.100 0.062 0.000 0.643 121 G HN 0.864 nan 8.290 nan 0.000 0.522 122 H N 0.996 120.186 119.070 0.200 0.000 3.125 122 H HA 0.207 4.762 4.556 -0.001 0.000 0.310 122 H C 0.236 175.577 175.328 0.021 0.000 0.980 122 H CA 0.570 56.710 56.048 0.153 0.000 1.422 122 H CB 0.154 30.002 29.762 0.144 0.000 1.432 122 H HN 0.294 nan 8.280 nan 0.000 0.577 123 I N 5.489 125.707 120.570 -0.587 0.000 2.310 123 I HA 0.162 4.331 4.170 -0.002 0.000 0.287 123 I C 0.375 176.042 176.117 -0.751 0.000 1.073 123 I CA -0.549 60.449 61.300 -0.503 0.000 1.216 123 I CB 0.805 38.611 38.000 -0.323 0.000 1.415 123 I HN 0.535 nan 8.210 nan 0.000 0.480 124 A N 5.352 127.847 122.820 -0.541 0.000 2.350 124 A HA 0.232 4.551 4.320 -0.002 0.000 0.293 124 A C 0.857 178.315 177.584 -0.211 0.000 1.231 124 A CA -0.432 51.428 52.037 -0.296 0.000 0.883 124 A CB 0.045 19.051 19.000 0.010 0.000 1.133 124 A HN 0.941 nan 8.150 nan 0.000 0.533 125 c N 1.271 119.719 118.600 -0.253 0.000 2.551 125 c HA 0.154 4.723 4.570 -0.002 0.000 0.277 125 c C 0.754 174.747 174.090 -0.161 0.000 1.349 125 c CA 0.302 56.490 56.329 -0.236 0.000 1.750 125 c CB -0.662 41.623 42.510 -0.375 0.000 2.058 125 c HN 0.831 nan 8.230 nan 0.000 0.518 126 D N -0.062 120.262 120.400 -0.127 0.000 2.549 126 D HA 0.347 4.986 4.640 -0.002 0.000 0.251 126 D C 0.970 177.268 176.300 -0.002 0.000 1.153 126 D CA -0.067 53.907 54.000 -0.043 0.000 0.861 126 D CB 1.477 42.268 40.800 -0.015 0.000 1.207 126 D HN 0.162 nan 8.370 nan 0.000 0.543 127 G N 2.777 111.583 108.800 0.009 0.000 2.470 127 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.220 127 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.220 127 G C 0.992 175.904 174.900 0.019 0.000 1.121 127 G CA 0.465 45.578 45.100 0.022 0.000 0.766 127 G HN 0.579 nan 8.290 nan 0.000 0.553 128 E N -0.048 120.161 120.200 0.015 0.000 2.435 128 E HA 0.018 4.367 4.350 -0.002 0.000 0.195 128 E C 0.393 176.978 176.600 -0.025 0.000 1.029 128 E CA -0.095 56.302 56.400 -0.004 0.000 0.865 128 E CB 0.147 29.852 29.700 0.008 0.000 0.833 128 E HN 0.171 nan 8.360 nan 0.000 0.510 129 T N 1.554 116.108 114.554 0.000 0.000 2.829 129 T HA 0.029 4.378 4.350 -0.002 0.000 0.293 129 T C 0.860 175.522 174.700 -0.063 0.000 0.970 129 T CA 0.510 62.606 62.100 -0.006 0.000 1.168 129 T CB 0.866 69.759 68.868 0.041 0.000 0.911 129 T HN 0.069 nan 8.240 nan 0.000 0.535 130 K N 1.375 121.700 120.400 -0.124 0.000 2.350 130 K HA 0.136 4.455 4.320 -0.002 0.000 0.196 130 K C 1.001 177.561 176.600 -0.067 0.000 1.084 130 K CA 0.126 56.298 56.287 -0.192 0.000 0.967 130 K CB 0.509 32.666 32.500 -0.572 0.000 0.950 130 K HN 0.661 nan 8.250 nan 0.000 0.512 131 S N 0.056 115.737 115.700 -0.031 0.000 2.632 131 S HA 0.520 4.989 4.470 -0.002 0.000 0.289 131 S C -1.178 173.514 174.600 0.154 0.000 1.115 131 S CA -0.844 57.389 58.200 0.055 0.000 0.889 131 S CB 2.794 66.031 63.200 0.062 0.000 1.116 131 S HN 0.116 nan 8.310 nan 0.000 0.486 132 E N 0.009 120.315 120.200 0.177 0.000 2.363 132 E HA 0.600 4.949 4.350 -0.002 0.000 0.281 132 E C -2.016 174.543 176.600 -0.068 0.000 0.953 132 E CA -0.706 55.739 56.400 0.076 0.000 0.778 132 E CB 2.116 31.787 29.700 -0.048 0.000 1.220 132 E HN 0.755 nan 8.360 nan 0.000 0.431 133 I N 3.571 123.890 120.570 -0.419 0.000 2.545 133 I HA 0.562 4.731 4.170 -0.002 0.000 0.292 133 I C -1.686 174.220 176.117 -0.352 0.000 1.040 133 I CA -0.828 60.216 61.300 -0.428 0.000 1.068 133 I CB 1.684 39.285 38.000 -0.664 0.000 1.251 133 I HN 0.334 nan 8.210 nan 0.000 0.424 134 V N 7.223 126.995 119.914 -0.236 0.000 2.638 134 V HA 0.503 4.622 4.120 -0.002 0.000 0.306 134 V C -0.742 175.258 176.094 -0.156 0.000 1.052 134 V CA -0.621 61.564 62.300 -0.191 0.000 0.885 134 V CB 1.969 33.688 31.823 -0.174 0.000 0.999 134 V HN 0.459 nan 8.190 nan 0.000 0.424 135 V N 6.659 126.487 119.914 -0.143 0.000 2.483 135 V HA 0.500 4.619 4.120 -0.002 0.000 0.297 135 V C -2.338 173.699 176.094 -0.094 0.000 1.027 135 V CA -1.724 60.505 62.300 -0.117 0.000 0.855 135 V CB 2.479 34.222 31.823 -0.133 0.000 0.995 135 V HN 0.726 nan 8.190 nan 0.000 0.424 136 P HA 0.426 nan 4.420 nan 0.000 0.276 136 P C -0.831 176.424 177.300 -0.076 0.000 1.244 136 P CA -0.319 62.724 63.100 -0.095 0.000 0.801 136 P CB 1.408 33.040 31.700 -0.112 0.000 1.006 137 I N 2.607 123.126 120.570 -0.086 0.000 2.330 137 I HA 0.296 4.465 4.170 -0.002 0.000 0.289 137 I C 0.173 176.221 176.117 -0.116 0.000 1.001 137 I CA -0.763 60.483 61.300 -0.090 0.000 1.193 137 I CB 0.864 38.796 38.000 -0.114 0.000 1.345 137 I HN 0.042 nan 8.210 nan 0.000 0.461 138 I N 5.289 125.816 120.570 -0.073 0.000 2.377 138 I HA 0.257 4.426 4.170 -0.002 0.000 0.293 138 I C 0.826 176.921 176.117 -0.037 0.000 0.987 138 I CA -0.275 60.991 61.300 -0.056 0.000 1.185 138 I CB 1.570 39.549 38.000 -0.035 0.000 1.341 138 I HN 0.593 nan 8.210 nan 0.000 0.455 139 S N 5.071 120.749 115.700 -0.037 0.000 2.641 139 S HA 0.204 4.673 4.470 -0.002 0.000 0.261 139 S C 1.060 175.666 174.600 0.009 0.000 1.257 139 S CA -0.406 57.790 58.200 -0.007 0.000 0.983 139 S CB 0.706 63.900 63.200 -0.009 0.000 0.990 139 S HN 0.561 nan 8.310 nan 0.000 0.572 140 N N 1.405 120.119 118.700 0.023 0.000 2.094 140 N HA -0.103 4.636 4.740 -0.002 0.000 0.191 140 N C 0.670 176.189 175.510 0.014 0.000 1.023 140 N CA 1.541 54.604 53.050 0.021 0.000 0.857 140 N CB -0.642 37.862 38.487 0.028 0.000 1.013 140 N HN 0.643 nan 8.380 nan 0.000 0.426 141 D N -0.598 119.809 120.400 0.011 0.000 2.324 141 D HA 0.151 4.789 4.640 -0.002 0.000 0.235 141 D C 0.971 177.273 176.300 0.005 0.000 1.095 141 D CA 0.379 54.384 54.000 0.008 0.000 0.871 141 D CB -0.171 40.633 40.800 0.008 0.000 0.906 141 D HN 0.355 nan 8.370 nan 0.000 0.522 142 G N 1.163 109.964 108.800 0.002 0.000 2.143 142 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.249 142 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.249 142 G C 0.357 175.256 174.900 -0.002 0.000 0.981 142 G CA -0.029 45.070 45.100 -0.001 0.000 0.665 142 G HN 0.298 nan 8.290 nan 0.000 0.528 143 K N 0.511 120.908 120.400 -0.004 0.000 2.110 143 K HA 0.491 4.810 4.320 -0.002 0.000 0.263 143 K C 0.263 176.854 176.600 -0.015 0.000 0.975 143 K CA -0.365 55.924 56.287 0.003 0.000 0.895 143 K CB 0.881 33.383 32.500 0.003 0.000 1.060 143 K HN 0.061 nan 8.250 nan 0.000 0.448 144 T N 3.321 117.886 114.554 0.019 0.000 2.769 144 T HA 0.086 4.435 4.350 -0.002 0.000 0.293 144 T C 1.250 175.917 174.700 -0.054 0.000 0.931 144 T CA 0.120 62.209 62.100 -0.017 0.000 1.139 144 T CB 0.120 68.990 68.868 0.003 0.000 0.881 144 T HN 0.393 nan 8.240 nan 0.000 0.532 145 L N 2.615 123.712 121.223 -0.210 0.000 2.513 145 L HA 0.402 4.740 4.340 -0.002 0.000 0.222 145 L C 1.401 177.970 176.870 -0.501 0.000 1.096 145 L CA -0.030 54.544 54.840 -0.444 0.000 0.857 145 L CB 0.050 41.647 42.059 -0.770 0.000 1.026 145 L HN 0.839 nan 8.230 nan 0.000 0.469 146 G N -0.370 108.253 108.800 -0.296 0.000 2.317 146 G HA2 0.377 4.336 3.960 -0.002 0.000 0.293 146 G HA3 0.377 4.336 3.960 -0.002 0.000 0.293 146 G C -1.826 173.035 174.900 -0.064 0.000 1.287 146 G CA -0.009 44.999 45.100 -0.152 0.000 0.850 146 G HN -0.128 nan 8.290 nan 0.000 0.515 147 V N -2.145 117.812 119.914 0.072 0.000 2.876 147 V HA 0.848 4.967 4.120 -0.002 0.000 0.312 147 V C -0.300 175.897 176.094 0.171 0.000 1.085 147 V CA -1.212 61.123 62.300 0.058 0.000 0.945 147 V CB 1.723 33.532 31.823 -0.024 0.000 1.017 147 V HN 0.873 nan 8.190 nan 0.000 0.428 148 I N 2.921 123.519 120.570 0.046 0.000 2.331 148 I HA 0.568 4.737 4.170 -0.002 0.000 0.292 148 I C -0.754 175.267 176.117 -0.161 0.000 0.998 148 I CA 0.122 61.338 61.300 -0.138 0.000 1.267 148 I CB 1.355 39.261 38.000 -0.158 0.000 1.386 148 I HN 0.728 nan 8.210 nan 0.000 0.476 149 D N 7.627 127.942 120.400 -0.141 0.000 2.498 149 D HA 0.633 5.272 4.640 -0.002 0.000 0.247 149 D C -1.009 175.282 176.300 -0.014 0.000 1.070 149 D CA -0.314 53.670 54.000 -0.025 0.000 0.842 149 D CB 1.681 42.600 40.800 0.198 0.000 1.361 149 D HN 0.340 nan 8.370 nan 0.000 0.484 150 I N 2.103 122.580 120.570 -0.155 0.000 2.569 150 I HA 0.334 4.503 4.170 -0.002 0.000 0.290 150 I C -0.829 175.249 176.117 -0.065 0.000 1.088 150 I CA -0.952 60.252 61.300 -0.160 0.000 1.047 150 I CB 2.193 39.865 38.000 -0.547 0.000 1.237 150 I HN 0.120 nan 8.210 nan 0.000 0.421 151 D N 4.025 124.535 120.400 0.183 0.000 2.252 151 D HA 0.476 5.115 4.640 -0.002 0.000 0.245 151 D C -1.159 175.296 176.300 0.258 0.000 1.009 151 D CA -0.179 53.953 54.000 0.219 0.000 0.870 151 D CB 2.507 43.423 40.800 0.194 0.000 1.251 151 D HN 0.441 nan 8.370 nan 0.000 0.460 152 C N 2.253 121.677 119.300 0.207 0.000 2.563 152 C HA 0.407 4.866 4.460 -0.002 0.000 0.314 152 C C 1.341 176.306 174.990 -0.042 0.000 1.199 152 C CA -0.594 58.444 59.018 0.034 0.000 1.564 152 C CB 0.065 27.702 27.740 -0.172 0.000 2.173 152 C HN 0.697 nan 8.230 nan 0.000 0.485 153 L N 2.466 123.644 121.223 -0.076 0.000 2.552 153 L HA 0.167 4.506 4.340 -0.002 0.000 0.227 153 L C 0.376 177.129 176.870 -0.194 0.000 1.146 153 L CA 0.943 55.720 54.840 -0.105 0.000 0.858 153 L CB -0.411 41.608 42.059 -0.067 0.000 0.969 153 L HN 0.691 nan 8.230 nan 0.000 0.451 154 D N -1.744 118.532 120.400 -0.207 0.000 2.299 154 D HA 0.268 4.907 4.640 -0.002 0.000 0.243 154 D C -0.493 175.661 176.300 -0.244 0.000 0.982 154 D CA -0.444 53.407 54.000 -0.249 0.000 0.924 154 D CB 1.165 41.869 40.800 -0.160 0.000 1.238 154 D HN -0.169 nan 8.370 nan 0.000 0.484 155 Y N 0.494 120.751 120.300 -0.071 0.000 2.357 155 Y HA 0.013 4.562 4.550 -0.003 0.000 0.340 155 Y C 1.415 177.263 175.900 -0.086 0.000 1.260 155 Y CA 0.050 58.111 58.100 -0.065 0.000 1.425 155 Y CB 0.424 38.857 38.460 -0.046 0.000 1.326 155 Y HN 0.362 nan 8.280 nan 0.000 0.580 156 E N 0.563 120.832 120.200 0.115 0.000 2.360 156 E HA -0.242 4.107 4.350 -0.002 0.000 0.238 156 E C 1.072 177.621 176.600 -0.085 0.000 1.186 156 E CA 0.391 56.809 56.400 0.030 0.000 0.719 156 E CB -1.150 28.571 29.700 0.036 0.000 1.236 156 E HN 1.098 nan 8.360 nan 0.000 0.386 157 G N -0.676 107.987 108.800 -0.229 0.000 2.464 157 G HA2 0.056 4.015 3.960 -0.002 0.000 0.217 157 G HA3 0.056 4.015 3.960 -0.002 0.000 0.217 157 G C 0.374 174.783 174.900 -0.817 0.000 1.138 157 G CA 0.293 45.018 45.100 -0.625 0.000 0.793 157 G HN 0.170 nan 8.290 nan 0.000 0.539 158 F N 0.418 120.373 119.950 0.009 0.000 2.561 158 F HA 0.556 5.083 4.527 0.001 0.000 0.321 158 F C -0.194 175.623 175.800 0.028 0.000 1.065 158 F CA -1.247 56.765 58.000 0.020 0.000 0.934 158 F CB 2.277 41.273 39.000 -0.007 0.000 1.215 158 F HN 0.132 nan 8.300 nan 0.000 0.471 159 D N -1.857 118.670 120.400 0.213 0.000 2.958 159 D HA 0.125 4.763 4.640 -0.002 0.000 0.306 159 D C 0.920 177.289 176.300 0.115 0.000 1.226 159 D CA -0.454 53.633 54.000 0.147 0.000 1.032 159 D CB -0.162 40.699 40.800 0.102 0.000 1.400 159 D HN 0.558 nan 8.370 nan 0.000 0.587 160 H N -0.570 118.558 119.070 0.097 0.000 2.421 160 H HA -0.042 4.512 4.556 -0.003 0.000 0.298 160 H C 1.669 177.059 175.328 0.105 0.000 1.087 160 H CA 1.593 57.691 56.048 0.084 0.000 1.330 160 H CB -0.824 28.973 29.762 0.058 0.000 1.388 160 H HN 0.151 nan 8.280 nan 0.000 0.526 161 V N 2.726 122.414 119.914 -0.376 0.000 2.255 161 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 161 V C 2.301 178.457 176.094 0.103 0.000 1.051 161 V CA 2.156 64.375 62.300 -0.136 0.000 1.018 161 V CB -0.458 31.236 31.823 -0.215 0.000 0.641 161 V HN 0.408 nan 8.190 nan 0.000 0.445 162 D N 0.217 120.718 120.400 0.168 0.000 2.116 162 D HA -0.254 4.385 4.640 -0.002 0.000 0.193 162 D C 2.108 178.559 176.300 0.251 0.000 0.998 162 D CA 1.872 56.087 54.000 0.359 0.000 0.836 162 D CB -0.229 40.825 40.800 0.423 0.000 0.951 162 D HN 0.521 nan 8.370 nan 0.000 0.449 163 K N 1.294 121.779 120.400 0.141 0.000 2.026 163 K HA -0.195 4.124 4.320 -0.002 0.000 0.208 163 K C 1.951 178.591 176.600 0.066 0.000 1.048 163 K CA 1.331 57.661 56.287 0.071 0.000 0.929 163 K CB 0.026 32.572 32.500 0.077 0.000 0.713 163 K HN 0.040 nan 8.250 nan 0.000 0.439 164 E N -0.104 120.166 120.200 0.116 0.000 2.058 164 E HA -0.204 4.145 4.350 -0.002 0.000 0.194 164 E C 1.856 178.525 176.600 0.117 0.000 0.997 164 E CA 1.725 58.191 56.400 0.109 0.000 0.801 164 E CB -0.291 29.489 29.700 0.133 0.000 0.746 164 E HN 0.470 nan 8.360 nan 0.000 0.450 165 F N 1.045 121.017 119.950 0.036 0.000 2.146 165 F HA -0.117 4.409 4.527 -0.002 0.000 0.298 165 F C 1.803 177.626 175.800 0.037 0.000 1.096 165 F CA 1.096 59.117 58.000 0.036 0.000 1.275 165 F CB -0.110 38.911 39.000 0.035 0.000 1.008 165 F HN -0.106 nan 8.300 nan 0.000 0.480 166 L N 0.393 121.230 121.223 -0.643 0.000 2.201 166 L HA -0.130 4.209 4.340 -0.002 0.000 0.212 166 L C 2.351 179.002 176.870 -0.365 0.000 1.105 166 L CA 1.296 55.708 54.840 -0.712 0.000 0.775 166 L CB -0.691 41.146 42.059 -0.371 0.000 0.913 166 L HN 0.228 nan 8.230 nan 0.000 0.440 167 E N 0.038 120.117 120.200 -0.202 0.000 2.150 167 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 167 E C 2.112 178.649 176.600 -0.104 0.000 0.985 167 E CA 0.906 57.237 56.400 -0.115 0.000 0.814 167 E CB 0.152 29.821 29.700 -0.051 0.000 0.752 167 E HN 0.402 nan 8.360 nan 0.000 0.466 168 K N 0.365 120.697 120.400 -0.113 0.000 2.025 168 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 168 K C 2.134 178.671 176.600 -0.105 0.000 1.049 168 K CA 0.667 56.917 56.287 -0.062 0.000 0.933 168 K CB -0.150 32.356 32.500 0.010 0.000 0.714 168 K HN 0.021 nan 8.250 nan 0.000 0.438 169 L N 1.262 122.342 121.223 -0.239 0.000 2.079 169 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 169 L C 2.129 178.873 176.870 -0.209 0.000 1.081 169 L CA 1.835 56.516 54.840 -0.266 0.000 0.752 169 L CB -0.623 41.186 42.059 -0.418 0.000 0.896 169 L HN 0.150 nan 8.230 nan 0.000 0.433 170 A N -0.682 122.047 122.820 -0.153 0.000 1.873 170 A HA -0.213 4.106 4.320 -0.002 0.000 0.215 170 A C 2.307 179.869 177.584 -0.037 0.000 1.186 170 A CA 1.852 53.843 52.037 -0.076 0.000 0.616 170 A CB -0.495 18.465 19.000 -0.067 0.000 0.823 170 A HN 0.495 nan 8.150 nan 0.000 0.442 171 K N -0.269 120.112 120.400 -0.032 0.000 2.063 171 K HA -0.102 4.217 4.320 -0.002 0.000 0.208 171 K C 1.901 178.522 176.600 0.034 0.000 1.048 171 K CA 1.452 57.742 56.287 0.005 0.000 0.928 171 K CB -0.481 32.023 32.500 0.007 0.000 0.713 171 K HN 0.474 nan 8.250 nan 0.000 0.442 172 L N 0.708 121.945 121.223 0.023 0.000 2.046 172 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 172 L C 2.451 179.412 176.870 0.151 0.000 1.077 172 L CA 1.152 56.048 54.840 0.094 0.000 0.747 172 L CB -0.437 41.685 42.059 0.105 0.000 0.896 172 L HN 0.181 nan 8.230 nan 0.000 0.432 173 I N 0.156 120.740 120.570 0.023 0.000 2.179 173 I HA -0.318 3.851 4.170 -0.002 0.000 0.242 173 I C 2.358 178.599 176.117 0.206 0.000 1.088 173 I CA 1.511 62.873 61.300 0.102 0.000 1.357 173 I CB -0.299 37.702 38.000 0.001 0.000 1.051 173 I HN 0.348 nan 8.210 nan 0.000 0.409 174 N N 0.940 119.739 118.700 0.166 0.000 2.149 174 N HA -0.213 4.526 4.740 -0.002 0.000 0.188 174 N C 1.704 177.307 175.510 0.154 0.000 1.019 174 N CA 1.498 54.661 53.050 0.189 0.000 0.857 174 N CB 0.074 38.621 38.487 0.101 0.000 0.997 174 N HN 0.040 nan 8.380 nan 0.000 0.426 175 K N -0.422 120.052 120.400 0.125 0.000 2.305 175 K HA 0.115 4.434 4.320 -0.002 0.000 0.199 175 K C 1.586 178.243 176.600 0.096 0.000 1.047 175 K CA 0.903 57.249 56.287 0.099 0.000 0.976 175 K CB 0.002 32.555 32.500 0.088 0.000 0.765 175 K HN 0.417 nan 8.250 nan 0.000 0.474 176 S N -1.363 114.414 115.700 0.129 0.000 2.523 176 S HA 0.134 4.603 4.470 -0.002 0.000 0.217 176 S C 0.815 175.442 174.600 0.046 0.000 0.996 176 S CA -0.690 57.568 58.200 0.096 0.000 0.921 176 S CB -0.096 63.196 63.200 0.154 0.000 0.829 176 S HN 0.040 nan 8.310 nan 0.000 0.495 177 C N 1.505 120.824 119.300 0.032 0.000 2.507 177 C HA 0.734 5.193 4.460 -0.002 0.000 0.319 177 C C -0.014 174.884 174.990 -0.153 0.000 1.208 177 C CA -0.810 58.133 59.018 -0.124 0.000 1.619 177 C CB 1.554 29.093 27.740 -0.334 0.000 2.230 177 C HN 0.318 nan 8.230 nan 0.000 0.492 178 V N 3.764 123.578 119.914 -0.165 0.000 2.318 178 V HA 0.376 4.495 4.120 -0.002 0.000 0.271 178 V C -0.242 175.755 176.094 -0.161 0.000 1.030 178 V CA 0.103 62.355 62.300 -0.079 0.000 0.844 178 V CB -0.061 31.765 31.823 0.005 0.000 1.015 178 V HN 0.689 nan 8.190 nan 0.000 0.460 179 F N 0.000 119.947 119.950 -0.004 0.000 2.286 179 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 179 F CA 0.000 57.904 58.000 -0.161 0.000 1.383 179 F CB 0.000 38.815 39.000 -0.309 0.000 1.145 179 F HN 0.000 nan 8.300 nan 0.000 0.574