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 2ukd_1_A DATA FIRST_RESID 4 DATA SEQUENCE SKPNVVFVLG GPGSGKGTQC ANIVRDFGWV HLSAGDLLRQ EQQSGSKDGE DATA SEQUENCE MIATMIKNGE IVPSIVTVKL LKNAIDANQG KNFLVDGFPR NEENNNSWEE DATA SEQUENCE NMKDFVDTKF VLFFDCPEEV MTQRLLKRGE SSGRSDDNIE SIKKRFNTFN DATA SEQUENCE VQTKLVIDHY NKFDKVKIIP ANRDVNEVYN DVENLFKSMG F 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 0.000 174.600 174.600 0.000 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.203 63.200 0.006 0.000 0.593 5 K N 1.716 122.119 120.400 0.005 0.000 2.326 5 K HA 0.436 4.757 4.320 0.000 0.000 0.275 5 K C -2.494 174.122 176.600 0.027 0.000 1.018 5 K CA -1.356 54.945 56.287 0.023 0.000 0.962 5 K CB -0.327 32.189 32.500 0.027 0.000 0.953 5 K HN 0.362 nan 8.250 nan 0.000 0.475 6 P HA -0.037 nan 4.420 nan 0.000 0.269 6 P C -1.019 176.275 177.300 -0.009 0.000 1.209 6 P CA -0.070 63.045 63.100 0.026 0.000 0.776 6 P CB 0.400 32.252 31.700 0.253 0.000 0.876 7 N N 0.399 118.998 118.700 -0.168 0.000 2.529 7 N HA 0.360 5.100 4.740 0.000 0.000 0.278 7 N C -0.747 174.635 175.510 -0.214 0.000 1.146 7 N CA -0.583 52.363 53.050 -0.174 0.000 0.980 7 N CB 0.859 39.201 38.487 -0.242 0.000 1.124 7 N HN 0.117 nan 8.380 nan 0.000 0.458 8 V N 2.353 122.226 119.914 -0.067 0.000 2.588 8 V HA 0.385 4.505 4.120 0.000 0.000 0.304 8 V C -0.565 175.403 176.094 -0.209 0.000 1.042 8 V CA -0.723 61.543 62.300 -0.057 0.000 0.877 8 V CB 1.942 33.755 31.823 -0.017 0.000 0.996 8 V HN 0.324 nan 8.190 nan 0.000 0.425 9 V N 5.409 125.248 119.914 -0.125 0.000 2.409 9 V HA 0.486 4.606 4.120 0.000 0.000 0.291 9 V C -0.537 175.414 176.094 -0.238 0.000 1.020 9 V CA -0.589 61.491 62.300 -0.366 0.000 0.848 9 V CB 1.495 33.081 31.823 -0.395 0.000 0.990 9 V HN 0.638 nan 8.190 nan 0.000 0.430 10 F N 4.180 124.004 119.950 -0.210 0.000 2.443 10 F HA 0.377 4.904 4.527 0.000 0.000 0.353 10 F C 0.448 176.197 175.800 -0.084 0.000 1.101 10 F CA -0.466 57.439 58.000 -0.158 0.000 1.226 10 F CB 1.020 39.859 39.000 -0.267 0.000 1.140 10 F HN 0.132 nan 8.300 nan 0.000 0.557 11 V N 5.972 126.024 119.914 0.228 0.000 2.326 11 V HA 0.428 4.548 4.120 0.000 0.000 0.281 11 V C -0.054 176.172 176.094 0.221 0.000 1.015 11 V CA -0.553 61.864 62.300 0.195 0.000 0.823 11 V CB 1.112 33.081 31.823 0.244 0.000 1.009 11 V HN 0.580 nan 8.190 nan 0.000 0.436 12 L N 3.526 124.886 121.223 0.227 0.000 2.279 12 L HA 1.077 5.417 4.340 0.000 0.000 0.262 12 L C 0.480 177.566 176.870 0.360 0.000 1.019 12 L CA -0.495 54.529 54.840 0.307 0.000 0.823 12 L CB 2.445 44.701 42.059 0.329 0.000 1.358 12 L HN 0.803 nan 8.230 nan 0.000 0.432 13 G N -0.555 108.473 108.800 0.380 0.000 2.353 13 G HA2 0.340 4.300 3.960 0.000 0.000 0.308 13 G HA3 0.340 4.300 3.960 0.000 0.000 0.308 13 G C -0.820 173.929 174.900 -0.252 0.000 1.418 13 G CA -0.401 44.754 45.100 0.092 0.000 0.966 13 G HN 0.873 nan 8.290 nan 0.000 0.638 14 G N -0.152 108.284 108.800 -0.606 0.000 2.684 14 G HA2 0.619 4.579 3.960 0.000 0.000 0.255 14 G HA3 0.619 4.579 3.960 0.000 0.000 0.255 14 G C -2.064 172.676 174.900 -0.265 0.000 1.219 14 G CA -0.645 43.974 45.100 -0.801 0.000 0.901 14 G HN 0.594 nan 8.290 nan 0.000 0.548 15 P HA 0.158 nan 4.420 nan 0.000 0.266 15 P C 0.704 177.982 177.300 -0.037 0.000 1.215 15 P CA 1.213 64.266 63.100 -0.079 0.000 0.763 15 P CB 0.762 32.374 31.700 -0.146 0.000 0.806 16 G N 3.275 112.047 108.800 -0.046 0.000 2.141 16 G HA2 -0.290 3.671 3.960 0.000 0.000 0.242 16 G HA3 -0.290 3.671 3.960 0.000 0.000 0.242 16 G C 0.912 175.781 174.900 -0.052 0.000 0.982 16 G CA 0.371 45.447 45.100 -0.039 0.000 0.662 16 G HN 0.602 nan 8.290 nan 0.000 0.527 17 S N -0.541 115.117 115.700 -0.070 0.000 2.561 17 S HA 0.410 4.880 4.470 0.000 0.000 0.225 17 S C 1.990 176.482 174.600 -0.179 0.000 0.977 17 S CA 1.275 59.418 58.200 -0.094 0.000 0.926 17 S CB 0.270 63.422 63.200 -0.080 0.000 0.769 17 S HN 2.348 nan 8.310 nan 0.000 0.533 18 G N 1.265 109.955 108.800 -0.184 0.000 2.145 18 G HA2 -0.194 3.767 3.960 0.000 0.000 0.176 18 G HA3 -0.194 3.767 3.960 0.000 0.000 0.176 18 G C 0.567 175.252 174.900 -0.359 0.000 1.013 18 G CA 0.150 45.082 45.100 -0.281 0.000 0.689 18 G HN 0.472 nan 8.290 nan 0.000 0.506 19 K N -0.031 120.269 120.400 -0.167 0.000 2.025 19 K HA 0.027 4.347 4.320 0.000 0.000 0.207 19 K C 2.757 179.329 176.600 -0.047 0.000 1.049 19 K CA 1.264 57.537 56.287 -0.022 0.000 0.933 19 K CB -0.256 32.333 32.500 0.148 0.000 0.714 19 K HN 0.373 nan 8.250 nan 0.000 0.438 20 G N 0.884 109.668 108.800 -0.027 0.000 2.422 20 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 20 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 20 G C 1.495 176.303 174.900 -0.153 0.000 1.146 20 G CA 1.239 46.322 45.100 -0.028 0.000 0.769 20 G HN 0.208 nan 8.290 nan 0.000 0.547 21 T N 0.900 115.360 114.554 -0.157 0.000 2.708 21 T HA -0.104 4.246 4.350 0.000 0.000 0.266 21 T C 2.497 177.057 174.700 -0.234 0.000 1.037 21 T CA 1.363 63.353 62.100 -0.184 0.000 1.146 21 T CB -0.152 68.609 68.868 -0.177 0.000 0.865 21 T HN 0.144 nan 8.240 nan 0.000 0.435 22 Q N 0.297 119.938 119.800 -0.264 0.000 2.167 22 Q HA 0.013 4.353 4.340 0.000 0.000 0.202 22 Q C 2.703 178.595 176.000 -0.179 0.000 0.970 22 Q CA 0.756 56.435 55.803 -0.207 0.000 0.855 22 Q CB -1.066 27.526 28.738 -0.243 0.000 0.911 22 Q HN 0.537 nan 8.270 nan 0.000 0.438 23 C N 0.604 119.760 119.300 -0.241 0.000 2.425 23 C HA -0.047 4.413 4.460 0.000 0.000 0.277 23 C C 2.810 177.565 174.990 -0.391 0.000 1.280 23 C CA 0.612 59.407 59.018 -0.371 0.000 1.744 23 C CB -1.120 26.182 27.740 -0.731 0.000 1.989 23 C HN 0.581 nan 8.230 nan 0.000 0.491 24 A N 1.328 123.936 122.820 -0.354 0.000 1.933 24 A HA -0.183 4.137 4.320 0.000 0.000 0.218 24 A C 1.899 179.349 177.584 -0.223 0.000 1.175 24 A CA 1.912 53.812 52.037 -0.229 0.000 0.628 24 A CB -0.519 18.377 19.000 -0.174 0.000 0.814 24 A HN 0.661 nan 8.150 nan 0.000 0.444 25 N N 0.132 118.640 118.700 -0.320 0.000 2.142 25 N HA -0.070 4.670 4.740 0.000 0.000 0.186 25 N C 1.624 176.978 175.510 -0.260 0.000 1.023 25 N CA 1.503 54.260 53.050 -0.489 0.000 0.852 25 N CB -0.447 37.392 38.487 -1.080 0.000 0.998 25 N HN 0.576 nan 8.380 nan 0.000 0.424 26 I N 0.420 120.904 120.570 -0.143 0.000 2.252 26 I HA -0.194 3.976 4.170 0.000 0.000 0.245 26 I C 2.090 178.207 176.117 -0.000 0.000 1.102 26 I CA 0.623 61.881 61.300 -0.070 0.000 1.385 26 I CB -0.264 37.447 38.000 -0.482 0.000 1.064 26 I HN -0.111 nan 8.210 nan 0.000 0.414 27 V N 0.944 120.832 119.914 -0.043 0.000 2.287 27 V HA -0.324 3.796 4.120 0.000 0.000 0.248 27 V C 2.663 178.779 176.094 0.036 0.000 1.053 27 V CA 2.110 64.433 62.300 0.040 0.000 1.027 27 V CB -0.807 31.036 31.823 0.033 0.000 0.646 27 V HN 0.437 nan 8.190 nan 0.000 0.447 28 R N -0.196 120.288 120.500 -0.026 0.000 2.096 28 R HA -0.174 4.166 4.340 0.000 0.000 0.235 28 R C 1.696 177.966 176.300 -0.049 0.000 1.127 28 R CA 2.023 58.096 56.100 -0.046 0.000 0.968 28 R CB -0.146 30.095 30.300 -0.099 0.000 0.861 28 R HN 0.516 nan 8.270 nan 0.000 0.440 29 D N -1.522 118.846 120.400 -0.053 0.000 2.355 29 D HA 0.023 4.663 4.640 0.000 0.000 0.206 29 D C 0.742 176.772 176.300 -0.451 0.000 1.010 29 D CA 0.692 54.553 54.000 -0.231 0.000 0.875 29 D CB 0.306 40.957 40.800 -0.247 0.000 0.966 29 D HN 0.221 nan 8.370 nan 0.000 0.512 30 F N -0.619 119.335 119.950 0.007 0.000 2.789 30 F HA 0.291 4.818 4.527 0.000 0.000 0.320 30 F C 1.669 177.587 175.800 0.196 0.000 1.079 30 F CA 0.141 58.183 58.000 0.070 0.000 1.205 30 F CB 0.783 39.723 39.000 -0.100 0.000 1.046 30 F HN -0.031 nan 8.300 nan 0.000 0.586 31 G N 0.021 108.991 108.800 0.283 0.000 2.147 31 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 31 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 31 G C -0.113 174.976 174.900 0.315 0.000 1.005 31 G CA -0.348 44.894 45.100 0.236 0.000 0.713 31 G HN 0.131 nan 8.290 nan 0.000 0.515 32 W N -0.885 120.419 121.300 0.007 0.000 2.129 32 W HA 0.576 5.236 4.660 0.000 0.000 0.349 32 W C 0.689 177.166 176.519 -0.069 0.000 1.279 32 W CA -0.858 56.437 57.345 -0.084 0.000 1.306 32 W CB 0.431 29.842 29.460 -0.082 0.000 1.140 32 W HN 0.113 nan 8.180 nan 0.000 0.613 33 V N 2.028 121.980 119.914 0.063 0.000 2.465 33 V HA 0.090 4.211 4.120 0.000 0.000 0.279 33 V C 0.099 176.365 176.094 0.287 0.000 1.045 33 V CA -0.838 61.532 62.300 0.116 0.000 0.938 33 V CB 0.727 32.569 31.823 0.032 0.000 0.986 33 V HN 0.450 nan 8.190 nan 0.000 0.467 34 H N 6.131 125.294 119.070 0.155 0.000 2.594 34 H HA 0.476 5.032 4.556 0.000 0.000 0.304 34 H C -1.227 174.187 175.328 0.143 0.000 1.068 34 H CA -0.826 55.312 56.048 0.149 0.000 1.308 34 H CB 0.898 30.715 29.762 0.091 0.000 1.409 34 H HN 0.504 nan 8.280 nan 0.000 0.460 35 L N 5.100 126.304 121.223 -0.033 0.000 2.295 35 L HA 0.157 4.497 4.340 0.000 0.000 0.281 35 L C 0.337 177.069 176.870 -0.229 0.000 1.018 35 L CA -0.529 54.228 54.840 -0.138 0.000 0.841 35 L CB 1.542 43.606 42.059 0.009 0.000 1.218 35 L HN 0.472 nan 8.230 nan 0.000 0.424 36 S N 1.858 117.332 115.700 -0.377 0.000 2.430 36 S HA 0.424 4.894 4.470 0.000 0.000 0.289 36 S C 1.138 175.698 174.600 -0.067 0.000 1.143 36 S CA -0.122 57.979 58.200 -0.166 0.000 1.067 36 S CB 1.469 64.577 63.200 -0.152 0.000 0.964 36 S HN 0.704 nan 8.310 nan 0.000 0.485 37 A N 5.129 127.948 122.820 -0.002 0.000 1.933 37 A HA 0.080 4.401 4.320 0.000 0.000 0.218 37 A C 2.103 179.697 177.584 0.017 0.000 1.175 37 A CA 1.804 53.844 52.037 0.005 0.000 0.628 37 A CB -1.361 17.688 19.000 0.081 0.000 0.814 37 A HN 0.978 nan 8.150 nan 0.000 0.444 38 G N -0.286 108.534 108.800 0.032 0.000 2.418 38 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 38 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 38 G C 1.142 176.045 174.900 0.005 0.000 1.158 38 G CA 1.192 46.308 45.100 0.025 0.000 0.771 38 G HN 0.452 nan 8.290 nan 0.000 0.545 39 D N 0.469 120.864 120.400 -0.008 0.000 2.144 39 D HA -0.035 4.605 4.640 0.000 0.000 0.200 39 D C 2.667 178.952 176.300 -0.025 0.000 0.978 39 D CA 0.330 54.319 54.000 -0.019 0.000 0.833 39 D CB -0.240 40.541 40.800 -0.032 0.000 0.961 39 D HN 0.276 nan 8.370 nan 0.000 0.470 40 L N 0.175 121.377 121.223 -0.036 0.000 2.083 40 L HA -0.140 4.200 4.340 0.000 0.000 0.209 40 L C 2.499 179.355 176.870 -0.023 0.000 1.083 40 L CA 0.670 55.489 54.840 -0.036 0.000 0.752 40 L CB -0.351 41.677 42.059 -0.052 0.000 0.899 40 L HN 0.059 nan 8.230 nan 0.000 0.433 41 L N -0.792 120.423 121.223 -0.013 0.000 2.056 41 L HA -0.179 4.161 4.340 0.000 0.000 0.207 41 L C 2.854 179.721 176.870 -0.004 0.000 1.078 41 L CA 1.110 55.947 54.840 -0.004 0.000 0.749 41 L CB -0.413 41.652 42.059 0.009 0.000 0.901 41 L HN 0.163 nan 8.230 nan 0.000 0.433 42 R N -0.272 120.226 120.500 -0.004 0.000 2.094 42 R HA -0.251 4.089 4.340 0.000 0.000 0.239 42 R C 2.346 178.641 176.300 -0.008 0.000 1.137 42 R CA 1.916 58.012 56.100 -0.005 0.000 0.943 42 R CB -0.361 29.936 30.300 -0.006 0.000 0.850 42 R HN 0.398 nan 8.270 nan 0.000 0.433 43 Q N -0.195 119.599 119.800 -0.011 0.000 2.135 43 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 43 Q C 1.923 177.917 176.000 -0.011 0.000 0.981 43 Q CA 1.802 57.599 55.803 -0.011 0.000 0.856 43 Q CB -0.015 28.714 28.738 -0.015 0.000 0.902 43 Q HN 0.224 nan 8.270 nan 0.000 0.425 44 E N 0.431 120.624 120.200 -0.011 0.000 2.150 44 E HA -0.219 4.131 4.350 0.000 0.000 0.193 44 E C 1.824 178.419 176.600 -0.008 0.000 0.985 44 E CA 1.245 57.639 56.400 -0.011 0.000 0.814 44 E CB -0.005 29.688 29.700 -0.012 0.000 0.752 44 E HN 0.384 nan 8.360 nan 0.000 0.466 45 Q N -0.121 119.675 119.800 -0.006 0.000 2.049 45 Q HA -0.182 4.158 4.340 0.000 0.000 0.198 45 Q C 2.093 178.090 176.000 -0.005 0.000 0.971 45 Q CA 1.357 57.157 55.803 -0.005 0.000 0.833 45 Q CB -0.069 28.667 28.738 -0.003 0.000 0.896 45 Q HN 0.336 nan 8.270 nan 0.000 0.434 46 Q N -0.055 119.742 119.800 -0.005 0.000 2.224 46 Q HA -0.021 4.319 4.340 0.000 0.000 0.203 46 Q C 1.474 177.471 176.000 -0.005 0.000 0.970 46 Q CA 1.399 57.199 55.803 -0.005 0.000 0.865 46 Q CB 0.294 29.029 28.738 -0.005 0.000 0.922 46 Q HN 0.213 nan 8.270 nan 0.000 0.445 47 S N -0.510 115.186 115.700 -0.006 0.000 2.671 47 S HA 0.161 4.631 4.470 0.000 0.000 0.220 47 S C 0.853 175.449 174.600 -0.005 0.000 0.951 47 S CA 0.440 58.637 58.200 -0.006 0.000 0.932 47 S CB 0.256 63.452 63.200 -0.007 0.000 0.777 47 S HN 0.607 nan 8.310 nan 0.000 0.508 48 G N 2.710 111.507 108.800 -0.005 0.000 2.273 48 G HA2 -0.291 3.669 3.960 0.000 0.000 0.280 48 G HA3 -0.291 3.669 3.960 0.000 0.000 0.280 48 G C 0.226 175.124 174.900 -0.004 0.000 1.047 48 G CA 0.346 45.444 45.100 -0.004 0.000 0.869 48 G HN 0.698 nan 8.290 nan 0.000 0.502 49 S N -0.484 115.213 115.700 -0.005 0.000 2.617 49 S HA 0.508 4.978 4.470 0.000 0.000 0.259 49 S C 1.728 176.326 174.600 -0.004 0.000 1.301 49 S CA 0.169 58.366 58.200 -0.005 0.000 0.984 49 S CB 1.200 64.397 63.200 -0.006 0.000 0.954 49 S HN 0.652 nan 8.310 nan 0.000 0.572 50 K N 0.432 120.830 120.400 -0.004 0.000 2.147 50 K HA -0.134 4.186 4.320 0.000 0.000 0.205 50 K C 0.291 176.890 176.600 -0.002 0.000 1.049 50 K CA 1.450 57.735 56.287 -0.003 0.000 0.936 50 K CB -0.618 31.881 32.500 -0.003 0.000 0.722 50 K HN 0.552 nan 8.250 nan 0.000 0.446 51 D N 1.213 121.612 120.400 -0.002 0.000 2.363 51 D HA -0.001 4.639 4.640 0.000 0.000 0.226 51 D C 1.841 178.141 176.300 -0.000 0.000 1.020 51 D CA 0.711 54.710 54.000 -0.000 0.000 0.892 51 D CB 0.074 40.874 40.800 -0.000 0.000 0.900 51 D HN 0.495 nan 8.370 nan 0.000 0.531 52 G N 1.468 110.267 108.800 -0.001 0.000 2.421 52 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 52 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 52 G C 1.432 176.332 174.900 -0.001 0.000 1.171 52 G CA 0.696 45.795 45.100 -0.001 0.000 0.775 52 G HN 0.357 nan 8.290 nan 0.000 0.543 53 E N -0.526 119.674 120.200 -0.001 0.000 2.150 53 E HA -0.090 4.260 4.350 0.000 0.000 0.193 53 E C 2.300 178.901 176.600 0.001 0.000 0.985 53 E CA 0.597 56.997 56.400 -0.000 0.000 0.814 53 E CB -0.218 29.482 29.700 -0.000 0.000 0.752 53 E HN 0.396 nan 8.360 nan 0.000 0.466 54 M N 0.568 120.169 119.600 0.002 0.000 2.067 54 M HA -0.144 4.336 4.480 0.000 0.000 0.260 54 M C 2.205 178.508 176.300 0.005 0.000 1.069 54 M CA 1.443 56.745 55.300 0.003 0.000 1.117 54 M CB -0.209 32.393 32.600 0.004 0.000 1.334 54 M HN 0.236 nan 8.290 nan 0.000 0.407 55 I N 0.344 120.917 120.570 0.004 0.000 2.226 55 I HA -0.267 3.904 4.170 0.000 0.000 0.245 55 I C 2.609 178.729 176.117 0.004 0.000 1.100 55 I CA 1.259 62.562 61.300 0.006 0.000 1.374 55 I CB -0.636 37.366 38.000 0.005 0.000 1.057 55 I HN 0.325 nan 8.210 nan 0.000 0.413 56 A N 0.204 123.024 122.820 0.001 0.000 1.908 56 A HA -0.233 4.088 4.320 0.000 0.000 0.218 56 A C 2.400 179.983 177.584 -0.000 0.000 1.181 56 A CA 2.633 54.670 52.037 -0.001 0.000 0.627 56 A CB -1.117 17.882 19.000 -0.002 0.000 0.818 56 A HN 0.397 nan 8.150 nan 0.000 0.445 57 T N -0.135 114.420 114.554 0.001 0.000 2.812 57 T HA -0.058 4.292 4.350 0.000 0.000 0.264 57 T C 1.957 176.658 174.700 0.002 0.000 1.042 57 T CA 1.594 63.695 62.100 0.001 0.000 1.140 57 T CB -0.274 68.595 68.868 0.002 0.000 0.870 57 T HN 0.435 nan 8.240 nan 0.000 0.445 58 M N 0.411 120.013 119.600 0.005 0.000 2.159 58 M HA 0.026 4.506 4.480 0.000 0.000 0.263 58 M C 2.185 178.489 176.300 0.007 0.000 1.063 58 M CA 1.453 56.758 55.300 0.008 0.000 1.110 58 M CB -0.545 32.062 32.600 0.012 0.000 1.374 58 M HN 0.217 nan 8.290 nan 0.000 0.411 59 I N 0.001 120.573 120.570 0.005 0.000 2.252 59 I HA -0.288 3.882 4.170 0.000 0.000 0.245 59 I C 2.517 178.630 176.117 -0.007 0.000 1.102 59 I CA 1.337 62.638 61.300 0.001 0.000 1.385 59 I CB -0.496 37.504 38.000 0.000 0.000 1.064 59 I HN 0.318 nan 8.210 nan 0.000 0.414 60 K N 0.753 121.148 120.400 -0.007 0.000 2.097 60 K HA -0.147 4.174 4.320 0.000 0.000 0.206 60 K C 1.343 177.936 176.600 -0.013 0.000 1.049 60 K CA 1.228 57.508 56.287 -0.012 0.000 0.933 60 K CB 0.060 32.555 32.500 -0.009 0.000 0.717 60 K HN 0.274 nan 8.250 nan 0.000 0.442 61 N N -0.500 118.197 118.700 -0.006 0.000 2.270 61 N HA 0.039 4.779 4.740 0.000 0.000 0.198 61 N C 0.329 175.840 175.510 0.001 0.000 1.117 61 N CA 0.832 53.881 53.050 -0.003 0.000 0.845 61 N CB 1.164 39.652 38.487 0.003 0.000 0.980 61 N HN 0.340 nan 8.380 nan 0.000 0.486 62 G N 1.244 110.043 108.800 -0.001 0.000 2.225 62 G HA2 -0.293 3.667 3.960 0.000 0.000 0.267 62 G HA3 -0.293 3.667 3.960 0.000 0.000 0.267 62 G C -0.153 174.760 174.900 0.022 0.000 1.024 62 G CA 0.218 45.321 45.100 0.005 0.000 0.784 62 G HN 0.405 nan 8.290 nan 0.000 0.507 63 E N -0.559 119.652 120.200 0.018 0.000 2.319 63 E HA 0.455 4.805 4.350 0.000 0.000 0.268 63 E C 0.565 177.179 176.600 0.025 0.000 1.050 63 E CA -0.968 55.444 56.400 0.021 0.000 0.878 63 E CB 0.955 30.665 29.700 0.016 0.000 1.066 63 E HN 0.116 nan 8.360 nan 0.000 0.406 64 I N 2.815 123.399 120.570 0.024 0.000 2.337 64 I HA 0.055 4.225 4.170 0.000 0.000 0.291 64 I C 0.235 176.368 176.117 0.027 0.000 1.046 64 I CA -0.329 60.987 61.300 0.027 0.000 1.324 64 I CB 0.332 38.341 38.000 0.015 0.000 1.409 64 I HN 0.259 nan 8.210 nan 0.000 0.494 65 V N 9.467 129.403 119.914 0.036 0.000 2.814 65 V HA -0.012 4.108 4.120 0.000 0.000 0.307 65 V C -1.763 174.355 176.094 0.041 0.000 1.089 65 V CA -0.828 61.493 62.300 0.035 0.000 1.212 65 V CB -0.376 31.471 31.823 0.039 0.000 0.912 65 V HN 0.633 nan 8.190 nan 0.000 0.497 66 P HA 0.016 nan 4.420 nan 0.000 0.261 66 P C 0.711 178.043 177.300 0.053 0.000 1.173 66 P CA 0.497 63.617 63.100 0.034 0.000 0.760 66 P CB 0.396 32.110 31.700 0.023 0.000 0.783 67 S N 2.709 118.450 115.700 0.067 0.000 2.442 67 S HA -0.133 4.337 4.470 0.000 0.000 0.236 67 S C 1.707 176.363 174.600 0.092 0.000 1.007 67 S CA 0.439 58.708 58.200 0.116 0.000 0.965 67 S CB -0.715 62.563 63.200 0.131 0.000 0.773 67 S HN 0.573 nan 8.310 nan 0.000 0.504 68 I N 1.500 122.102 120.570 0.052 0.000 2.361 68 I HA -0.159 4.011 4.170 0.000 0.000 0.251 68 I C 1.714 177.841 176.117 0.017 0.000 1.133 68 I CA 1.110 62.427 61.300 0.028 0.000 1.413 68 I CB -0.078 37.931 38.000 0.015 0.000 1.073 68 I HN 0.138 nan 8.210 nan 0.000 0.424 69 V N 0.737 120.665 119.914 0.023 0.000 2.283 69 V HA -0.240 3.881 4.120 0.000 0.000 0.243 69 V C 2.472 178.569 176.094 0.006 0.000 1.039 69 V CA 2.402 64.708 62.300 0.011 0.000 1.016 69 V CB -1.216 30.616 31.823 0.014 0.000 0.650 69 V HN 0.436 nan 8.190 nan 0.000 0.449 70 T N 0.354 114.928 114.554 0.032 0.000 2.674 70 T HA -0.157 4.193 4.350 0.000 0.000 0.265 70 T C 1.970 176.633 174.700 -0.060 0.000 1.039 70 T CA 1.667 63.775 62.100 0.013 0.000 1.150 70 T CB -0.370 68.566 68.868 0.113 0.000 0.864 70 T HN 0.245 nan 8.240 nan 0.000 0.427 71 V N 1.817 121.726 119.914 -0.007 0.000 2.490 71 V HA -0.145 3.975 4.120 0.000 0.000 0.250 71 V C 2.583 178.627 176.094 -0.084 0.000 1.061 71 V CA 1.348 63.624 62.300 -0.039 0.000 1.064 71 V CB -0.580 31.293 31.823 0.083 0.000 0.670 71 V HN 0.415 nan 8.190 nan 0.000 0.461 72 K N 0.099 120.461 120.400 -0.065 0.000 2.057 72 K HA -0.107 4.213 4.320 0.000 0.000 0.206 72 K C 2.064 178.610 176.600 -0.090 0.000 1.050 72 K CA 1.418 57.657 56.287 -0.080 0.000 0.935 72 K CB -0.145 32.323 32.500 -0.053 0.000 0.715 72 K HN 0.433 nan 8.250 nan 0.000 0.439 73 L N 0.782 121.956 121.223 -0.082 0.000 2.072 73 L HA -0.137 4.203 4.340 0.000 0.000 0.205 73 L C 2.454 179.259 176.870 -0.109 0.000 1.079 73 L CA 0.691 55.482 54.840 -0.081 0.000 0.752 73 L CB -0.377 41.644 42.059 -0.065 0.000 0.906 73 L HN 0.132 nan 8.230 nan 0.000 0.436 74 L N -0.112 121.026 121.223 -0.141 0.000 2.083 74 L HA -0.219 4.121 4.340 0.000 0.000 0.209 74 L C 2.707 179.470 176.870 -0.178 0.000 1.083 74 L CA 1.330 56.074 54.840 -0.160 0.000 0.752 74 L CB -0.455 41.490 42.059 -0.190 0.000 0.899 74 L HN 0.250 nan 8.230 nan 0.000 0.433 75 K N -0.015 120.275 120.400 -0.184 0.000 2.062 75 K HA -0.128 4.192 4.320 0.000 0.000 0.205 75 K C 1.960 178.445 176.600 -0.191 0.000 1.051 75 K CA 0.967 57.110 56.287 -0.239 0.000 0.941 75 K CB 0.090 32.428 32.500 -0.270 0.000 0.719 75 K HN 0.248 nan 8.250 nan 0.000 0.440 76 N N 1.111 119.729 118.700 -0.137 0.000 2.036 76 N HA -0.197 4.543 4.740 0.000 0.000 0.195 76 N C 1.661 177.121 175.510 -0.084 0.000 1.037 76 N CA 1.715 54.709 53.050 -0.094 0.000 0.855 76 N CB -0.483 37.962 38.487 -0.069 0.000 1.033 76 N HN 0.258 nan 8.380 nan 0.000 0.423 77 A N 0.604 123.366 122.820 -0.096 0.000 1.969 77 A HA 0.003 4.323 4.320 0.000 0.000 0.218 77 A C 2.356 179.877 177.584 -0.105 0.000 1.169 77 A CA 0.739 52.736 52.037 -0.066 0.000 0.635 77 A CB -0.510 18.459 19.000 -0.053 0.000 0.810 77 A HN 0.235 nan 8.150 nan 0.000 0.445 78 I N -0.372 120.031 120.570 -0.278 0.000 2.353 78 I HA -0.169 4.001 4.170 0.000 0.000 0.248 78 I C 1.485 177.515 176.117 -0.145 0.000 1.119 78 I CA 1.149 62.142 61.300 -0.513 0.000 1.417 78 I CB -0.188 37.391 38.000 -0.701 0.000 1.078 78 I HN 0.203 nan 8.210 nan 0.000 0.421 79 D N 0.830 121.173 120.400 -0.094 0.000 2.269 79 D HA -0.039 4.601 4.640 0.000 0.000 0.208 79 D C 2.073 178.393 176.300 0.033 0.000 0.963 79 D CA 1.002 54.999 54.000 -0.005 0.000 0.864 79 D CB 0.108 40.895 40.800 -0.021 0.000 0.936 79 D HN 0.308 nan 8.370 nan 0.000 0.505 80 A N 0.187 123.024 122.820 0.029 0.000 2.169 80 A HA -0.009 4.311 4.320 0.000 0.000 0.212 80 A C 0.994 178.630 177.584 0.087 0.000 1.153 80 A CA 0.366 52.432 52.037 0.048 0.000 0.756 80 A CB 0.073 19.093 19.000 0.032 0.000 0.813 80 A HN 0.058 nan 8.150 nan 0.000 0.471 81 N N 1.575 120.368 118.700 0.156 0.000 2.818 81 N HA 0.094 4.834 4.740 0.000 0.000 0.301 81 N C -0.982 174.654 175.510 0.209 0.000 1.821 81 N CA -0.170 52.997 53.050 0.195 0.000 0.930 81 N CB 0.634 39.298 38.487 0.295 0.000 1.263 81 N HN 0.327 nan 8.380 nan 0.000 0.487 82 Q N -0.203 119.673 119.800 0.126 0.000 2.300 82 Q HA 0.135 4.475 4.340 0.000 0.000 0.280 82 Q C 1.224 177.249 176.000 0.042 0.000 1.033 82 Q CA 0.657 56.518 55.803 0.096 0.000 0.903 82 Q CB 0.755 29.529 28.738 0.060 0.000 1.195 82 Q HN 0.744 nan 8.270 nan 0.000 0.386 83 G N 2.028 110.840 108.800 0.019 0.000 2.141 83 G HA2 -0.186 3.774 3.960 0.000 0.000 0.231 83 G HA3 -0.186 3.774 3.960 0.000 0.000 0.231 83 G C -0.011 174.816 174.900 -0.122 0.000 0.984 83 G CA -0.162 44.916 45.100 -0.037 0.000 0.660 83 G HN 0.389 nan 8.290 nan 0.000 0.525 84 K N 0.144 120.416 120.400 -0.213 0.000 2.221 84 K HA 0.530 4.851 4.320 0.000 0.000 0.243 84 K C -0.224 175.889 176.600 -0.812 0.000 0.968 84 K CA -0.922 55.067 56.287 -0.497 0.000 0.846 84 K CB 1.099 33.239 32.500 -0.600 0.000 1.141 84 K HN 0.137 nan 8.250 nan 0.000 0.434 85 N N 0.861 118.933 118.700 -1.047 0.000 2.466 85 N HA 0.464 5.204 4.740 0.000 0.000 0.294 85 N C -0.910 173.834 175.510 -1.278 0.000 1.129 85 N CA -0.285 51.960 53.050 -1.343 0.000 0.931 85 N CB 0.788 37.964 38.487 -2.185 0.000 1.193 85 N HN 0.247 nan 8.380 nan 0.000 0.500 86 F N 0.599 120.297 119.950 -0.420 0.000 2.507 86 F HA 0.445 4.972 4.527 0.000 0.000 0.325 86 F C 0.056 176.014 175.800 0.263 0.000 1.116 86 F CA -0.826 57.178 58.000 0.006 0.000 0.930 86 F CB 1.332 40.338 39.000 0.009 0.000 1.146 86 F HN 0.052 nan 8.300 nan 0.000 0.447 87 L N 4.621 126.161 121.223 0.527 0.000 2.261 87 L HA 0.512 4.852 4.340 0.000 0.000 0.289 87 L C -0.268 176.807 176.870 0.342 0.000 1.059 87 L CA -0.824 54.263 54.840 0.412 0.000 0.816 87 L CB 1.038 43.308 42.059 0.351 0.000 1.191 87 L HN 0.469 nan 8.230 nan 0.000 0.431 88 V N 2.362 122.431 119.914 0.258 0.000 2.347 88 V HA 0.453 4.573 4.120 0.000 0.000 0.280 88 V C -0.808 175.448 176.094 0.270 0.000 1.021 88 V CA -0.309 62.127 62.300 0.227 0.000 0.847 88 V CB 1.642 33.547 31.823 0.137 0.000 0.990 88 V HN 0.764 nan 8.190 nan 0.000 0.444 89 D N 5.078 125.616 120.400 0.229 0.000 2.256 89 D HA 0.637 5.277 4.640 0.000 0.000 0.240 89 D C 0.775 177.192 176.300 0.195 0.000 1.062 89 D CA 0.583 54.731 54.000 0.247 0.000 0.832 89 D CB 1.315 42.327 40.800 0.354 0.000 1.135 89 D HN 1.419 nan 8.370 nan 0.000 0.484 90 G N 2.697 111.610 108.800 0.187 0.000 2.149 90 G HA2 -0.180 3.780 3.960 0.000 0.000 0.235 90 G HA3 -0.180 3.780 3.960 0.000 0.000 0.235 90 G C -0.285 174.714 174.900 0.166 0.000 1.018 90 G CA 0.203 45.397 45.100 0.156 0.000 0.728 90 G HN 0.592 nan 8.290 nan 0.000 0.508 91 F N 0.367 120.269 119.950 -0.081 0.000 2.635 91 F HA 0.620 5.147 4.527 0.000 0.000 0.314 91 F C -2.631 172.801 175.800 -0.613 0.000 1.119 91 F CA -2.133 55.721 58.000 -0.244 0.000 1.000 91 F CB 2.172 41.054 39.000 -0.198 0.000 1.278 91 F HN -0.043 nan 8.300 nan 0.000 0.446 92 P HA 0.371 nan 4.420 nan 0.000 0.279 92 P C -0.394 176.541 177.300 -0.609 0.000 1.239 92 P CA -0.201 62.046 63.100 -1.422 0.000 0.789 92 P CB 1.319 32.276 31.700 -1.240 0.000 0.933 93 R N 1.425 121.664 120.500 -0.434 0.000 2.290 93 R HA 0.131 4.471 4.340 0.000 0.000 0.197 93 R C 0.392 176.602 176.300 -0.151 0.000 0.913 93 R CA 0.355 56.354 56.100 -0.168 0.000 1.040 93 R CB 0.040 30.317 30.300 -0.040 0.000 0.992 93 R HN 0.661 nan 8.270 nan 0.000 0.500 94 N N -1.983 116.589 118.700 -0.213 0.000 3.106 94 N HA -0.033 4.707 4.740 0.000 0.000 0.253 94 N C 0.018 175.415 175.510 -0.187 0.000 1.506 94 N CA -0.748 52.206 53.050 -0.160 0.000 0.876 94 N CB 0.588 39.015 38.487 -0.102 0.000 1.452 94 N HN -0.266 nan 8.380 nan 0.000 0.542 95 E N -0.151 119.959 120.200 -0.149 0.000 2.085 95 E HA -0.249 4.101 4.350 0.000 0.000 0.194 95 E C 1.012 177.537 176.600 -0.125 0.000 0.994 95 E CA 1.377 57.684 56.400 -0.155 0.000 0.801 95 E CB 0.074 29.694 29.700 -0.134 0.000 0.743 95 E HN 0.687 nan 8.360 nan 0.000 0.453 96 E N 0.500 120.646 120.200 -0.091 0.000 2.038 96 E HA -0.246 4.104 4.350 0.000 0.000 0.195 96 E C 1.867 178.442 176.600 -0.041 0.000 1.000 96 E CA 1.384 57.755 56.400 -0.050 0.000 0.803 96 E CB -0.157 29.527 29.700 -0.027 0.000 0.750 96 E HN 0.316 nan 8.360 nan 0.000 0.448 97 N N 0.202 118.839 118.700 -0.105 0.000 2.049 97 N HA -0.260 4.481 4.740 0.000 0.000 0.198 97 N C 1.866 177.279 175.510 -0.162 0.000 1.030 97 N CA 1.597 54.531 53.050 -0.193 0.000 0.870 97 N CB -0.270 37.829 38.487 -0.646 0.000 1.045 97 N HN 0.132 nan 8.380 nan 0.000 0.434 98 N N 0.885 119.450 118.700 -0.226 0.000 2.142 98 N HA -0.061 4.679 4.740 0.000 0.000 0.186 98 N C 1.139 176.700 175.510 0.085 0.000 1.023 98 N CA 1.326 54.320 53.050 -0.093 0.000 0.852 98 N CB -0.081 38.315 38.487 -0.152 0.000 0.998 98 N HN 0.275 nan 8.380 nan 0.000 0.424 99 N N -1.086 117.626 118.700 0.021 0.000 2.166 99 N HA -0.108 4.632 4.740 0.000 0.000 0.186 99 N C 1.402 176.975 175.510 0.105 0.000 1.019 99 N CA 0.868 53.945 53.050 0.045 0.000 0.856 99 N CB -0.138 38.349 38.487 0.000 0.000 0.993 99 N HN 0.112 nan 8.380 nan 0.000 0.426 100 S N -0.012 115.771 115.700 0.138 0.000 2.436 100 S HA -0.080 4.390 4.470 0.000 0.000 0.228 100 S C 1.407 176.152 174.600 0.242 0.000 1.014 100 S CA 0.297 58.592 58.200 0.158 0.000 0.950 100 S CB -0.189 63.110 63.200 0.164 0.000 0.784 100 S HN 0.491 nan 8.310 nan 0.000 0.504 101 W N 1.937 123.341 121.300 0.172 0.000 2.378 101 W HA -0.061 4.599 4.660 0.000 0.000 0.313 101 W C 1.594 178.202 176.519 0.148 0.000 1.197 101 W CA 1.291 58.773 57.345 0.228 0.000 1.304 101 W CB -0.415 29.289 29.460 0.406 0.000 1.148 101 W HN 0.402 nan 8.180 nan 0.000 0.494 102 E N 0.144 120.521 120.200 0.295 0.000 2.338 102 E HA -0.213 4.137 4.350 0.000 0.000 0.197 102 E C 1.686 178.306 176.600 0.033 0.000 1.007 102 E CA 0.966 57.450 56.400 0.140 0.000 0.849 102 E CB -0.003 29.811 29.700 0.190 0.000 0.774 102 E HN 0.148 nan 8.360 nan 0.000 0.506 103 E N 0.375 120.592 120.200 0.027 0.000 2.170 103 E HA -0.049 4.301 4.350 0.000 0.000 0.191 103 E C 1.087 177.651 176.600 -0.061 0.000 0.981 103 E CA 0.874 57.272 56.400 -0.004 0.000 0.830 103 E CB 0.184 29.891 29.700 0.011 0.000 0.775 103 E HN 0.153 nan 8.360 nan 0.000 0.470 104 N N -1.635 116.984 118.700 -0.135 0.000 2.414 104 N HA 0.086 4.826 4.740 0.000 0.000 0.177 104 N C 0.800 176.046 175.510 -0.441 0.000 1.062 104 N CA 0.451 53.351 53.050 -0.249 0.000 0.890 104 N CB 0.435 38.775 38.487 -0.245 0.000 1.070 104 N HN 0.031 nan 8.380 nan 0.000 0.454 105 M N -0.390 118.894 119.600 -0.526 0.000 2.338 105 M HA 0.199 4.679 4.480 0.000 0.000 0.276 105 M C 1.479 177.591 176.300 -0.312 0.000 1.057 105 M CA 0.245 55.118 55.300 -0.711 0.000 1.079 105 M CB -0.118 31.537 32.600 -1.574 0.000 1.547 105 M HN 0.009 nan 8.290 nan 0.000 0.549 106 K N 1.787 122.085 120.400 -0.170 0.000 2.107 106 K HA -0.224 4.096 4.320 0.000 0.000 0.211 106 K C 0.596 177.233 176.600 0.062 0.000 1.049 106 K CA 2.301 58.582 56.287 -0.009 0.000 0.927 106 K CB 0.076 32.594 32.500 0.030 0.000 0.714 106 K HN 0.400 nan 8.250 nan 0.000 0.452 107 D N -1.706 118.763 120.400 0.116 0.000 2.363 107 D HA -0.010 4.631 4.640 0.000 0.000 0.214 107 D C 1.029 177.351 176.300 0.036 0.000 1.093 107 D CA 0.015 54.057 54.000 0.070 0.000 0.837 107 D CB -0.199 40.615 40.800 0.022 0.000 0.948 107 D HN 0.130 nan 8.370 nan 0.000 0.507 108 F N 0.995 120.886 119.950 -0.097 0.000 2.437 108 F HA 0.155 4.682 4.527 0.000 0.000 0.288 108 F C 1.214 176.975 175.800 -0.066 0.000 1.085 108 F CA 0.070 58.013 58.000 -0.096 0.000 1.430 108 F CB 0.322 39.228 39.000 -0.158 0.000 1.120 108 F HN -0.105 nan 8.300 nan 0.000 0.556 109 V N -2.575 117.423 119.914 0.140 0.000 2.960 109 V HA 0.541 4.661 4.120 0.000 0.000 0.315 109 V C -1.118 175.046 176.094 0.117 0.000 1.087 109 V CA -0.877 61.493 62.300 0.117 0.000 0.982 109 V CB 2.055 33.961 31.823 0.139 0.000 1.039 109 V HN -0.075 nan 8.190 nan 0.000 0.437 110 D N 2.414 122.880 120.400 0.110 0.000 2.479 110 D HA 0.264 4.904 4.640 0.000 0.000 0.247 110 D C 0.008 176.370 176.300 0.103 0.000 1.119 110 D CA 0.030 54.094 54.000 0.108 0.000 0.922 110 D CB 0.935 41.791 40.800 0.093 0.000 1.014 110 D HN 0.969 nan 8.370 nan 0.000 0.510 111 T N 2.584 117.214 114.554 0.126 0.000 2.727 111 T HA 0.154 4.504 4.350 0.000 0.000 0.295 111 T C 1.138 175.851 174.700 0.020 0.000 0.915 111 T CA -0.108 62.000 62.100 0.013 0.000 1.066 111 T CB 0.571 69.461 68.868 0.038 0.000 0.891 111 T HN 0.215 nan 8.240 nan 0.000 0.516 112 K N 3.730 124.118 120.400 -0.020 0.000 2.078 112 K HA 0.227 4.547 4.320 0.000 0.000 0.203 112 K C 0.246 177.008 176.600 0.271 0.000 1.043 112 K CA 0.781 57.160 56.287 0.153 0.000 0.960 112 K CB 0.148 32.805 32.500 0.262 0.000 0.761 112 K HN 0.774 nan 8.250 nan 0.000 0.448 113 F N -2.404 117.519 119.950 -0.046 0.000 2.773 113 F HA 0.438 4.965 4.527 0.000 0.000 0.314 113 F C -1.112 174.626 175.800 -0.104 0.000 1.160 113 F CA -1.554 56.412 58.000 -0.057 0.000 0.920 113 F CB 0.831 39.812 39.000 -0.032 0.000 1.323 113 F HN -0.403 nan 8.300 nan 0.000 0.457 114 V N 2.743 122.735 119.914 0.130 0.000 2.350 114 V HA 0.402 4.522 4.120 0.000 0.000 0.276 114 V C -0.657 175.559 176.094 0.203 0.000 1.028 114 V CA -0.543 61.785 62.300 0.047 0.000 0.860 114 V CB 1.166 32.958 31.823 -0.052 0.000 0.990 114 V HN 0.718 nan 8.190 nan 0.000 0.453 115 L N 6.700 127.993 121.223 0.115 0.000 2.283 115 L HA 0.499 4.839 4.340 0.000 0.000 0.287 115 L C -0.819 176.013 176.870 -0.063 0.000 1.073 115 L CA 0.187 55.062 54.840 0.058 0.000 0.822 115 L CB 0.456 42.512 42.059 -0.004 0.000 1.186 115 L HN 0.539 nan 8.230 nan 0.000 0.436 116 F N 6.060 125.873 119.950 -0.228 0.000 2.402 116 F HA 0.509 5.036 4.527 0.000 0.000 0.355 116 F C -1.106 174.541 175.800 -0.254 0.000 1.123 116 F CA -0.982 56.926 58.000 -0.153 0.000 1.021 116 F CB 0.740 39.742 39.000 0.003 0.000 1.160 116 F HN 0.290 nan 8.300 nan 0.000 0.451 117 F N 4.732 124.427 119.950 -0.426 0.000 2.368 117 F HA 0.220 4.747 4.527 0.000 0.000 0.362 117 F C 0.244 175.605 175.800 -0.732 0.000 1.137 117 F CA -0.772 56.977 58.000 -0.418 0.000 1.161 117 F CB 0.221 39.100 39.000 -0.202 0.000 1.265 117 F HN 0.358 nan 8.300 nan 0.000 0.530 118 D N 2.970 123.092 120.400 -0.464 0.000 2.277 118 D HA 0.350 4.990 4.640 0.000 0.000 0.249 118 D C -1.052 175.179 176.300 -0.115 0.000 1.134 118 D CA 0.139 53.917 54.000 -0.370 0.000 0.863 118 D CB 1.153 41.895 40.800 -0.097 0.000 1.143 118 D HN 0.571 nan 8.370 nan 0.000 0.458 119 C N 4.833 124.082 119.300 -0.086 0.000 3.082 119 C HA 0.580 5.040 4.460 0.000 0.000 0.324 119 C C -2.555 172.414 174.990 -0.035 0.000 1.210 119 C CA -1.413 57.578 59.018 -0.046 0.000 1.366 119 C CB 1.292 28.997 27.740 -0.057 0.000 1.756 119 C HN 0.544 nan 8.230 nan 0.000 0.485 120 P HA 0.253 nan 4.420 nan 0.000 0.271 120 P C 0.437 177.683 177.300 -0.091 0.000 1.218 120 P CA 0.209 63.281 63.100 -0.047 0.000 0.780 120 P CB 0.568 32.251 31.700 -0.029 0.000 0.901 121 E N 1.035 121.122 120.200 -0.188 0.000 2.085 121 E HA -0.244 4.106 4.350 0.000 0.000 0.194 121 E C 1.243 177.765 176.600 -0.130 0.000 0.994 121 E CA 1.478 57.647 56.400 -0.385 0.000 0.801 121 E CB 0.006 29.316 29.700 -0.651 0.000 0.743 121 E HN 0.548 nan 8.360 nan 0.000 0.453 122 E N 0.059 120.221 120.200 -0.063 0.000 2.150 122 E HA -0.123 4.227 4.350 0.000 0.000 0.193 122 E C 2.051 178.671 176.600 0.034 0.000 0.985 122 E CA 0.667 57.073 56.400 0.010 0.000 0.814 122 E CB -0.059 29.641 29.700 -0.000 0.000 0.752 122 E HN 0.056 nan 8.360 nan 0.000 0.466 123 V N 0.700 120.622 119.914 0.015 0.000 2.379 123 V HA -0.216 3.905 4.120 0.000 0.000 0.245 123 V C 2.146 178.263 176.094 0.040 0.000 1.044 123 V CA 1.601 63.912 62.300 0.017 0.000 1.036 123 V CB -0.428 31.394 31.823 -0.001 0.000 0.664 123 V HN 0.306 nan 8.190 nan 0.000 0.453 124 M N -0.252 119.391 119.600 0.070 0.000 2.159 124 M HA -0.171 4.309 4.480 0.000 0.000 0.263 124 M C 2.266 178.667 176.300 0.169 0.000 1.063 124 M CA 1.992 57.369 55.300 0.129 0.000 1.110 124 M CB -0.825 31.913 32.600 0.229 0.000 1.374 124 M HN 0.376 nan 8.290 nan 0.000 0.411 125 T N 0.070 114.770 114.554 0.244 0.000 2.708 125 T HA -0.148 4.202 4.350 0.000 0.000 0.266 125 T C 1.903 176.645 174.700 0.070 0.000 1.037 125 T CA 1.058 63.264 62.100 0.176 0.000 1.146 125 T CB -0.189 68.806 68.868 0.213 0.000 0.865 125 T HN 0.352 nan 8.240 nan 0.000 0.435 126 Q N 0.985 120.819 119.800 0.057 0.000 2.084 126 Q HA 0.013 4.354 4.340 0.000 0.000 0.202 126 Q C 2.533 178.539 176.000 0.010 0.000 0.978 126 Q CA 1.275 57.094 55.803 0.026 0.000 0.844 126 Q CB -0.352 28.398 28.738 0.020 0.000 0.898 126 Q HN 0.530 nan 8.270 nan 0.000 0.426 127 R N 0.169 120.674 120.500 0.009 0.000 2.091 127 R HA -0.083 4.257 4.340 0.000 0.000 0.238 127 R C 2.468 178.758 176.300 -0.017 0.000 1.136 127 R CA 1.089 57.184 56.100 -0.009 0.000 0.959 127 R CB -0.355 29.935 30.300 -0.016 0.000 0.856 127 R HN 0.203 nan 8.270 nan 0.000 0.437 128 L N 0.337 121.550 121.223 -0.017 0.000 2.109 128 L HA -0.107 4.233 4.340 0.000 0.000 0.207 128 L C 2.271 179.121 176.870 -0.032 0.000 1.086 128 L CA 0.819 55.638 54.840 -0.036 0.000 0.760 128 L CB -0.256 41.764 42.059 -0.064 0.000 0.910 128 L HN 0.188 nan 8.230 nan 0.000 0.437 129 L N -0.431 120.779 121.223 -0.021 0.000 2.201 129 L HA -0.194 4.146 4.340 0.000 0.000 0.212 129 L C 2.549 179.410 176.870 -0.015 0.000 1.105 129 L CA 1.190 56.020 54.840 -0.017 0.000 0.775 129 L CB -0.359 41.696 42.059 -0.007 0.000 0.913 129 L HN 0.232 nan 8.230 nan 0.000 0.440 130 K N -0.086 120.305 120.400 -0.014 0.000 2.062 130 K HA -0.165 4.155 4.320 0.000 0.000 0.205 130 K C 2.239 178.827 176.600 -0.019 0.000 1.051 130 K CA 0.939 57.217 56.287 -0.015 0.000 0.941 130 K CB -0.061 32.430 32.500 -0.015 0.000 0.719 130 K HN 0.118 nan 8.250 nan 0.000 0.440 131 R N 0.487 120.974 120.500 -0.023 0.000 2.152 131 R HA -0.108 4.232 4.340 0.000 0.000 0.232 131 R C 2.082 178.368 176.300 -0.023 0.000 1.117 131 R CA 1.424 57.509 56.100 -0.025 0.000 0.981 131 R CB -0.300 29.983 30.300 -0.029 0.000 0.870 131 R HN 0.267 nan 8.270 nan 0.000 0.451 132 G N 0.938 109.723 108.800 -0.024 0.000 2.432 132 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 132 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 132 G C 1.035 175.924 174.900 -0.018 0.000 1.135 132 G CA 0.595 45.681 45.100 -0.023 0.000 0.767 132 G HN 0.433 nan 8.290 nan 0.000 0.550 133 E N 0.890 121.080 120.200 -0.016 0.000 2.118 133 E HA -0.157 4.193 4.350 0.000 0.000 0.195 133 E C 2.449 179.041 176.600 -0.013 0.000 0.992 133 E CA 1.591 57.983 56.400 -0.013 0.000 0.804 133 E CB -0.269 29.424 29.700 -0.012 0.000 0.741 133 E HN 0.611 nan 8.360 nan 0.000 0.458 134 S N 0.056 115.748 115.700 -0.015 0.000 2.604 134 S HA 0.039 4.509 4.470 0.000 0.000 0.235 134 S C 1.899 176.491 174.600 -0.014 0.000 1.043 134 S CA 0.439 58.631 58.200 -0.014 0.000 0.997 134 S CB 0.267 63.459 63.200 -0.014 0.000 0.956 134 S HN 0.198 nan 8.310 nan 0.000 0.535 135 S N 1.356 117.047 115.700 -0.016 0.000 2.406 135 S HA 0.258 4.728 4.470 0.000 0.000 0.228 135 S C 1.833 176.425 174.600 -0.013 0.000 1.020 135 S CA 1.002 59.193 58.200 -0.015 0.000 0.965 135 S CB -1.358 61.831 63.200 -0.018 0.000 0.798 135 S HN 1.686 nan 8.310 nan 0.000 0.488 136 G N 1.731 110.523 108.800 -0.014 0.000 2.305 136 G HA2 -0.293 3.667 3.960 0.000 0.000 0.287 136 G HA3 -0.293 3.667 3.960 0.000 0.000 0.287 136 G C 0.002 174.894 174.900 -0.013 0.000 1.036 136 G CA 0.367 45.460 45.100 -0.012 0.000 0.887 136 G HN 0.647 nan 8.290 nan 0.000 0.505 137 R N -0.255 120.235 120.500 -0.016 0.000 2.404 137 R HA 0.473 4.813 4.340 0.000 0.000 0.291 137 R C 1.925 178.214 176.300 -0.019 0.000 1.025 137 R CA 0.177 56.267 56.100 -0.017 0.000 0.991 137 R CB 0.858 31.146 30.300 -0.020 0.000 1.053 137 R HN 0.382 nan 8.270 nan 0.000 0.479 138 S N 0.373 116.063 115.700 -0.017 0.000 2.515 138 S HA -0.106 4.364 4.470 0.000 0.000 0.231 138 S C 0.686 175.271 174.600 -0.024 0.000 0.987 138 S CA 0.985 59.174 58.200 -0.018 0.000 0.936 138 S CB -0.018 63.174 63.200 -0.014 0.000 0.766 138 S HN 0.746 nan 8.310 nan 0.000 0.528 139 D N -0.359 120.023 120.400 -0.031 0.000 2.501 139 D HA 0.181 4.822 4.640 0.000 0.000 0.224 139 D C -0.353 175.911 176.300 -0.061 0.000 1.202 139 D CA -0.306 53.667 54.000 -0.044 0.000 0.829 139 D CB -0.302 40.472 40.800 -0.043 0.000 1.023 139 D HN 0.116 nan 8.370 nan 0.000 0.499 140 D N 0.667 121.036 120.400 -0.051 0.000 2.491 140 D HA 0.099 4.739 4.640 0.000 0.000 0.228 140 D C -0.094 176.175 176.300 -0.053 0.000 1.183 140 D CA -0.138 53.828 54.000 -0.057 0.000 0.827 140 D CB -0.043 40.731 40.800 -0.043 0.000 0.989 140 D HN 0.484 nan 8.370 nan 0.000 0.494 141 N N -1.300 117.368 118.700 -0.053 0.000 2.471 141 N HA 0.265 5.005 4.740 0.000 0.000 0.288 141 N C 0.993 176.471 175.510 -0.054 0.000 1.220 141 N CA -0.746 52.279 53.050 -0.042 0.000 0.893 141 N CB 1.034 39.503 38.487 -0.031 0.000 1.256 141 N HN -0.268 nan 8.380 nan 0.000 0.534 142 I N -2.346 118.202 120.570 -0.037 0.000 2.315 142 I HA -0.032 4.138 4.170 0.000 0.000 0.248 142 I C 2.106 178.202 176.117 -0.036 0.000 1.117 142 I CA 1.158 62.438 61.300 -0.034 0.000 1.404 142 I CB -0.949 37.047 38.000 -0.006 0.000 1.071 142 I HN 0.682 nan 8.210 nan 0.000 0.419 143 E N 1.501 121.685 120.200 -0.027 0.000 2.058 143 E HA -0.169 4.181 4.350 0.000 0.000 0.194 143 E C 2.270 178.847 176.600 -0.037 0.000 0.997 143 E CA 2.032 58.420 56.400 -0.020 0.000 0.801 143 E CB -0.273 29.419 29.700 -0.013 0.000 0.746 143 E HN 0.498 nan 8.360 nan 0.000 0.450 144 S N -0.373 115.295 115.700 -0.054 0.000 2.387 144 S HA -0.038 4.432 4.470 0.000 0.000 0.226 144 S C 1.989 176.511 174.600 -0.129 0.000 1.026 144 S CA 0.984 59.142 58.200 -0.070 0.000 0.972 144 S CB -0.238 62.924 63.200 -0.064 0.000 0.814 144 S HN 0.266 nan 8.310 nan 0.000 0.477 145 I N 1.316 121.775 120.570 -0.185 0.000 2.286 145 I HA -0.169 4.001 4.170 0.000 0.000 0.248 145 I C 2.289 178.100 176.117 -0.511 0.000 1.115 145 I CA 0.973 62.041 61.300 -0.386 0.000 1.392 145 I CB -0.171 37.602 38.000 -0.379 0.000 1.065 145 I HN 0.111 nan 8.210 nan 0.000 0.418 146 K N 1.049 121.328 120.400 -0.202 0.000 2.148 146 K HA -0.104 4.216 4.320 0.000 0.000 0.204 146 K C 1.980 178.604 176.600 0.041 0.000 1.050 146 K CA 1.150 57.438 56.287 0.002 0.000 0.942 146 K CB -0.235 32.307 32.500 0.071 0.000 0.724 146 K HN 0.362 nan 8.250 nan 0.000 0.446 147 K N 0.498 120.890 120.400 -0.013 0.000 2.148 147 K HA -0.061 4.259 4.320 0.000 0.000 0.204 147 K C 2.235 178.851 176.600 0.028 0.000 1.050 147 K CA 0.951 57.249 56.287 0.017 0.000 0.942 147 K CB -0.014 32.486 32.500 0.000 0.000 0.724 147 K HN 0.057 nan 8.250 nan 0.000 0.446 148 R N -0.228 120.245 120.500 -0.045 0.000 2.090 148 R HA -0.046 4.294 4.340 0.000 0.000 0.228 148 R C 2.067 178.444 176.300 0.129 0.000 1.110 148 R CA 1.072 57.160 56.100 -0.020 0.000 0.973 148 R CB -0.178 30.034 30.300 -0.147 0.000 0.869 148 R HN 0.070 nan 8.270 nan 0.000 0.440 149 F N 1.098 121.099 119.950 0.084 0.000 2.102 149 F HA -0.166 4.361 4.527 0.000 0.000 0.298 149 F C 2.133 178.033 175.800 0.167 0.000 1.105 149 F CA 1.188 59.265 58.000 0.128 0.000 1.239 149 F CB -1.023 38.029 39.000 0.086 0.000 0.991 149 F HN 0.030 nan 8.300 nan 0.000 0.474 150 N N -0.428 118.456 118.700 0.308 0.000 2.084 150 N HA -0.165 4.575 4.740 0.000 0.000 0.190 150 N C 1.688 177.289 175.510 0.152 0.000 1.030 150 N CA 2.068 55.231 53.050 0.188 0.000 0.849 150 N CB -0.285 38.278 38.487 0.125 0.000 1.012 150 N HN 0.117 nan 8.380 nan 0.000 0.423 151 T N -0.271 114.373 114.554 0.151 0.000 2.746 151 T HA -0.133 4.217 4.350 0.000 0.000 0.267 151 T C 1.485 176.276 174.700 0.152 0.000 1.039 151 T CA 1.016 63.187 62.100 0.119 0.000 1.142 151 T CB -0.526 68.404 68.868 0.103 0.000 0.866 151 T HN 0.269 nan 8.240 nan 0.000 0.444 152 F N 2.954 122.962 119.950 0.097 0.000 2.126 152 F HA -0.143 4.384 4.527 0.000 0.000 0.299 152 F C 2.021 177.871 175.800 0.084 0.000 1.096 152 F CA 1.158 59.222 58.000 0.107 0.000 1.255 152 F CB -0.440 38.666 39.000 0.177 0.000 0.997 152 F HN 0.063 nan 8.300 nan 0.000 0.479 153 N N 0.037 118.781 118.700 0.074 0.000 2.216 153 N HA -0.102 4.638 4.740 0.000 0.000 0.183 153 N C 1.947 177.404 175.510 -0.089 0.000 1.017 153 N CA 1.657 54.684 53.050 -0.038 0.000 0.861 153 N CB -0.457 38.075 38.487 0.076 0.000 0.986 153 N HN 0.265 nan 8.380 nan 0.000 0.428 154 V N 0.762 120.652 119.914 -0.040 0.000 2.599 154 V HA -0.015 4.106 4.120 0.000 0.000 0.245 154 V C 1.981 178.032 176.094 -0.072 0.000 1.046 154 V CA 1.229 63.504 62.300 -0.042 0.000 1.065 154 V CB -0.125 31.694 31.823 -0.007 0.000 0.703 154 V HN 0.242 nan 8.190 nan 0.000 0.464 155 Q N -0.671 119.079 119.800 -0.083 0.000 2.499 155 Q HA -0.002 4.338 4.340 0.000 0.000 0.213 155 Q C 2.259 178.172 176.000 -0.146 0.000 0.929 155 Q CA 1.317 57.065 55.803 -0.092 0.000 0.904 155 Q CB -0.012 28.693 28.738 -0.055 0.000 1.052 155 Q HN 0.518 nan 8.270 nan 0.000 0.589 156 T N 1.653 116.088 114.554 -0.199 0.000 2.942 156 T HA -0.029 4.321 4.350 0.000 0.000 0.265 156 T C 1.597 176.084 174.700 -0.355 0.000 1.062 156 T CA 0.842 62.795 62.100 -0.244 0.000 1.139 156 T CB -0.011 68.761 68.868 -0.159 0.000 0.883 156 T HN 0.122 nan 8.240 nan 0.000 0.468 157 K N 0.616 120.719 120.400 -0.494 0.000 2.152 157 K HA -0.002 4.318 4.320 0.000 0.000 0.206 157 K C 1.895 178.364 176.600 -0.218 0.000 1.048 157 K CA 0.687 56.734 56.287 -0.399 0.000 0.933 157 K CB -0.175 32.113 32.500 -0.353 0.000 0.721 157 K HN 0.147 nan 8.250 nan 0.000 0.447 158 L N 0.439 121.563 121.223 -0.166 0.000 2.141 158 L HA -0.121 4.219 4.340 0.000 0.000 0.209 158 L C 2.123 178.956 176.870 -0.061 0.000 1.094 158 L CA 1.358 56.140 54.840 -0.097 0.000 0.763 158 L CB -0.655 41.350 42.059 -0.090 0.000 0.908 158 L HN -0.041 nan 8.230 nan 0.000 0.437 159 V N -0.513 119.351 119.914 -0.082 0.000 2.453 159 V HA -0.227 3.893 4.120 0.000 0.000 0.247 159 V C 2.398 178.552 176.094 0.100 0.000 1.048 159 V CA 1.261 63.554 62.300 -0.012 0.000 1.049 159 V CB -0.182 31.602 31.823 -0.066 0.000 0.672 159 V HN 0.278 nan 8.190 nan 0.000 0.457 160 I N 0.074 120.626 120.570 -0.029 0.000 2.353 160 I HA -0.180 3.990 4.170 0.000 0.000 0.248 160 I C 2.153 178.260 176.117 -0.016 0.000 1.119 160 I CA 1.308 62.567 61.300 -0.068 0.000 1.417 160 I CB -0.408 37.385 38.000 -0.345 0.000 1.078 160 I HN 0.274 nan 8.210 nan 0.000 0.421 161 D N -0.241 120.139 120.400 -0.033 0.000 2.144 161 D HA -0.237 4.403 4.640 0.000 0.000 0.199 161 D C 2.016 178.366 176.300 0.084 0.000 0.984 161 D CA 1.211 55.214 54.000 0.005 0.000 0.834 161 D CB -0.448 40.343 40.800 -0.014 0.000 0.955 161 D HN 0.425 nan 8.370 nan 0.000 0.465 162 H N -0.704 118.369 119.070 0.004 0.000 2.353 162 H HA -0.162 4.394 4.556 0.000 0.000 0.300 162 H C 1.541 176.892 175.328 0.037 0.000 1.090 162 H CA 1.276 57.320 56.048 -0.006 0.000 1.327 162 H CB -0.102 29.570 29.762 -0.150 0.000 1.383 162 H HN 0.213 nan 8.280 nan 0.000 0.508 163 Y N 0.844 121.159 120.300 0.025 0.000 2.516 163 Y HA -0.061 4.489 4.550 0.000 0.000 0.291 163 Y C 2.664 178.610 175.900 0.077 0.000 1.131 163 Y CA 0.947 59.037 58.100 -0.018 0.000 1.281 163 Y CB -0.255 38.226 38.460 0.034 0.000 1.013 163 Y HN 0.389 nan 8.280 nan 0.000 0.554 164 N N 0.869 119.679 118.700 0.184 0.000 2.354 164 N HA -0.136 4.604 4.740 0.000 0.000 0.179 164 N C 1.677 177.246 175.510 0.098 0.000 1.021 164 N CA 0.696 53.816 53.050 0.117 0.000 0.887 164 N CB 0.044 38.558 38.487 0.044 0.000 0.974 164 N HN 0.415 nan 8.380 nan 0.000 0.437 165 K N -0.571 119.885 120.400 0.093 0.000 2.525 165 K HA -0.027 4.293 4.320 0.000 0.000 0.192 165 K C -0.015 176.518 176.600 -0.112 0.000 1.029 165 K CA 0.658 56.932 56.287 -0.022 0.000 1.029 165 K CB -0.052 32.395 32.500 -0.087 0.000 0.814 165 K HN 0.082 nan 8.250 nan 0.000 0.503 166 F N 1.792 121.690 119.950 -0.087 0.000 2.647 166 F HA 0.226 4.753 4.527 0.000 0.000 0.300 166 F C -0.534 175.269 175.800 0.006 0.000 1.106 166 F CA -0.878 57.092 58.000 -0.049 0.000 1.313 166 F CB 0.189 39.149 39.000 -0.067 0.000 1.007 166 F HN 0.022 nan 8.300 nan 0.000 0.536 167 D N 0.239 120.727 120.400 0.146 0.000 2.811 167 D HA -0.246 4.394 4.640 0.000 0.000 0.231 167 D C 0.929 177.304 176.300 0.126 0.000 1.157 167 D CA 0.837 54.896 54.000 0.098 0.000 0.716 167 D CB -0.957 39.874 40.800 0.052 0.000 1.077 167 D HN 0.357 nan 8.370 nan 0.000 0.428 168 K N -0.347 120.173 120.400 0.200 0.000 2.397 168 K HA 0.212 4.532 4.320 0.000 0.000 0.202 168 K C -0.161 176.561 176.600 0.203 0.000 1.022 168 K CA -0.035 56.387 56.287 0.225 0.000 1.141 168 K CB 1.211 33.911 32.500 0.334 0.000 0.857 168 K HN 0.011 nan 8.250 nan 0.000 0.514 169 V N 2.537 122.539 119.914 0.147 0.000 2.417 169 V HA 0.229 4.349 4.120 0.000 0.000 0.291 169 V C -0.332 175.812 176.094 0.084 0.000 1.024 169 V CA -0.855 61.521 62.300 0.127 0.000 0.861 169 V CB 1.568 33.441 31.823 0.083 0.000 0.985 169 V HN 0.018 nan 8.190 nan 0.000 0.436 170 K N 5.715 126.176 120.400 0.103 0.000 2.274 170 K HA 0.616 4.936 4.320 0.000 0.000 0.262 170 K C -0.901 175.748 176.600 0.081 0.000 0.961 170 K CA -0.353 55.950 56.287 0.027 0.000 0.833 170 K CB 2.501 34.941 32.500 -0.100 0.000 1.102 170 K HN 0.508 nan 8.250 nan 0.000 0.436 171 I N 4.264 124.885 120.570 0.085 0.000 2.354 171 I HA 0.307 4.478 4.170 0.000 0.000 0.292 171 I C -0.206 175.941 176.117 0.049 0.000 0.989 171 I CA -0.837 60.544 61.300 0.135 0.000 1.188 171 I CB 1.082 39.214 38.000 0.219 0.000 1.342 171 I HN 0.246 nan 8.210 nan 0.000 0.457 172 I N 8.300 128.868 120.570 -0.005 0.000 2.406 172 I HA 0.363 4.533 4.170 0.000 0.000 0.290 172 I C -2.322 173.854 176.117 0.099 0.000 0.999 172 I CA -2.682 58.654 61.300 0.060 0.000 1.124 172 I CB 1.563 39.637 38.000 0.123 0.000 1.289 172 I HN 0.233 nan 8.210 nan 0.000 0.441 173 P HA 0.220 nan 4.420 nan 0.000 0.276 173 P C -0.016 177.337 177.300 0.089 0.000 1.243 173 P CA -0.254 62.888 63.100 0.070 0.000 0.768 173 P CB 1.448 33.179 31.700 0.051 0.000 0.856 174 A N 3.215 126.074 122.820 0.065 0.000 2.470 174 A HA 0.093 4.413 4.320 0.000 0.000 0.251 174 A C 1.112 178.688 177.584 -0.014 0.000 1.245 174 A CA -0.007 52.049 52.037 0.033 0.000 0.932 174 A CB -0.675 18.333 19.000 0.014 0.000 1.037 174 A HN 0.461 nan 8.150 nan 0.000 0.522 175 N N 1.232 119.931 118.700 -0.001 0.000 3.052 175 N HA 0.168 4.908 4.740 0.000 0.000 0.302 175 N C -0.090 175.418 175.510 -0.004 0.000 1.332 175 N CA 0.129 53.174 53.050 -0.008 0.000 1.129 175 N CB -0.454 38.032 38.487 -0.003 0.000 1.436 175 N HN 0.449 nan 8.380 nan 0.000 0.536 176 R N -0.882 119.614 120.500 -0.007 0.000 2.831 176 R HA 0.232 4.572 4.340 0.000 0.000 0.266 176 R C -1.145 175.149 176.300 -0.010 0.000 1.051 176 R CA -0.961 55.138 56.100 -0.002 0.000 0.943 176 R CB 0.607 30.913 30.300 0.011 0.000 1.228 176 R HN 0.189 nan 8.270 nan 0.000 0.467 177 D N -0.115 120.282 120.400 -0.004 0.000 2.472 177 D HA -0.042 4.599 4.640 0.000 0.000 0.237 177 D C 1.060 177.355 176.300 -0.008 0.000 1.141 177 D CA 0.169 54.164 54.000 -0.008 0.000 0.875 177 D CB 1.103 41.903 40.800 -0.000 0.000 1.192 177 D HN 0.241 nan 8.370 nan 0.000 0.450 178 V N 3.559 123.460 119.914 -0.023 0.000 2.380 178 V HA -0.280 3.840 4.120 0.000 0.000 0.251 178 V C 1.902 178.007 176.094 0.019 0.000 1.063 178 V CA 1.977 64.258 62.300 -0.031 0.000 1.055 178 V CB -0.682 31.107 31.823 -0.056 0.000 0.657 178 V HN 0.649 nan 8.190 nan 0.000 0.455 179 N N -0.279 118.441 118.700 0.033 0.000 2.300 179 N HA -0.123 4.617 4.740 0.000 0.000 0.179 179 N C 1.851 177.415 175.510 0.090 0.000 1.016 179 N CA 1.016 54.115 53.050 0.081 0.000 0.876 179 N CB -0.049 38.470 38.487 0.054 0.000 0.979 179 N HN 0.606 nan 8.380 nan 0.000 0.432 180 E N 0.732 120.963 120.200 0.053 0.000 2.072 180 E HA -0.072 4.278 4.350 0.000 0.000 0.191 180 E C 1.961 178.594 176.600 0.056 0.000 0.985 180 E CA 0.638 57.065 56.400 0.044 0.000 0.801 180 E CB 0.238 29.955 29.700 0.028 0.000 0.750 180 E HN 0.048 nan 8.360 nan 0.000 0.452 181 V N 0.506 120.458 119.914 0.063 0.000 2.358 181 V HA -0.250 3.870 4.120 0.000 0.000 0.246 181 V C 2.023 178.201 176.094 0.140 0.000 1.047 181 V CA 1.667 64.019 62.300 0.088 0.000 1.035 181 V CB -0.552 31.289 31.823 0.031 0.000 0.658 181 V HN 0.336 nan 8.190 nan 0.000 0.452 182 Y N 1.870 122.178 120.300 0.012 0.000 2.224 182 Y HA -0.199 4.352 4.550 0.000 0.000 0.289 182 Y C 2.410 178.344 175.900 0.057 0.000 1.146 182 Y CA 1.524 59.639 58.100 0.026 0.000 1.182 182 Y CB -0.510 37.945 38.460 -0.009 0.000 0.983 182 Y HN 0.291 nan 8.280 nan 0.000 0.524 183 N N 0.699 119.365 118.700 -0.056 0.000 2.060 183 N HA -0.200 4.540 4.740 0.000 0.000 0.195 183 N C 1.376 176.813 175.510 -0.122 0.000 1.028 183 N CA 1.906 54.890 53.050 -0.111 0.000 0.861 183 N CB -0.505 37.974 38.487 -0.015 0.000 1.029 183 N HN 0.416 nan 8.380 nan 0.000 0.428 184 D N -0.390 119.983 120.400 -0.044 0.000 2.123 184 D HA -0.033 4.607 4.640 0.000 0.000 0.200 184 D C 2.082 178.382 176.300 -0.001 0.000 0.976 184 D CA 0.412 54.408 54.000 -0.006 0.000 0.831 184 D CB -0.375 40.451 40.800 0.043 0.000 0.974 184 D HN 0.019 nan 8.370 nan 0.000 0.469 185 V N 1.180 121.097 119.914 0.005 0.000 2.287 185 V HA -0.248 3.872 4.120 0.000 0.000 0.248 185 V C 2.479 178.553 176.094 -0.034 0.000 1.053 185 V CA 1.962 64.301 62.300 0.065 0.000 1.027 185 V CB -0.486 31.437 31.823 0.166 0.000 0.646 185 V HN 0.234 nan 8.190 nan 0.000 0.447 186 E N 0.307 120.293 120.200 -0.356 0.000 2.051 186 E HA -0.263 4.087 4.350 0.000 0.000 0.192 186 E C 2.099 178.736 176.600 0.062 0.000 0.991 186 E CA 1.563 57.854 56.400 -0.182 0.000 0.799 186 E CB -0.132 29.301 29.700 -0.446 0.000 0.748 186 E HN 0.574 nan 8.360 nan 0.000 0.449 187 N N 0.669 119.362 118.700 -0.012 0.000 2.149 187 N HA -0.180 4.560 4.740 0.000 0.000 0.188 187 N C 1.837 177.370 175.510 0.039 0.000 1.019 187 N CA 0.921 53.984 53.050 0.023 0.000 0.857 187 N CB -0.373 38.110 38.487 -0.007 0.000 0.997 187 N HN 0.221 nan 8.380 nan 0.000 0.426 188 L N -0.332 120.918 121.223 0.045 0.000 2.056 188 L HA 0.039 4.379 4.340 0.000 0.000 0.207 188 L C 1.816 178.683 176.870 -0.005 0.000 1.078 188 L CA 1.400 56.240 54.840 -0.001 0.000 0.749 188 L CB -0.662 41.402 42.059 0.009 0.000 0.901 188 L HN -0.052 nan 8.230 nan 0.000 0.433 189 F N 0.154 120.049 119.950 -0.093 0.000 2.186 189 F HA -0.117 4.410 4.527 0.000 0.000 0.299 189 F C 2.378 178.176 175.800 -0.004 0.000 1.090 189 F CA 1.368 59.288 58.000 -0.132 0.000 1.307 189 F CB -0.335 38.199 39.000 -0.778 0.000 1.019 189 F HN 0.032 nan 8.300 nan 0.000 0.489 190 K N -0.151 120.408 120.400 0.265 0.000 2.057 190 K HA -0.158 4.162 4.320 0.000 0.000 0.207 190 K C 2.301 178.939 176.600 0.063 0.000 1.049 190 K CA 1.710 58.141 56.287 0.240 0.000 0.931 190 K CB -0.439 32.192 32.500 0.218 0.000 0.714 190 K HN 0.287 nan 8.250 nan 0.000 0.440 191 S N 0.664 116.363 115.700 -0.003 0.000 2.423 191 S HA -0.072 4.398 4.470 0.000 0.000 0.231 191 S C 1.838 176.341 174.600 -0.161 0.000 1.014 191 S CA 0.829 58.986 58.200 -0.071 0.000 0.965 191 S CB -0.090 63.063 63.200 -0.077 0.000 0.785 191 S HN 0.136 nan 8.310 nan 0.000 0.495 192 M N 0.877 120.325 119.600 -0.254 0.000 2.618 192 M HA 0.216 4.696 4.480 0.000 0.000 0.240 192 M C 1.595 177.485 176.300 -0.682 0.000 1.123 192 M CA 0.916 55.933 55.300 -0.471 0.000 1.060 192 M CB -0.919 31.346 32.600 -0.558 0.000 1.535 192 M HN 0.692 nan 8.290 nan 0.000 0.507 193 G N 0.897 109.462 108.800 -0.393 0.000 2.130 193 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 193 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 193 G C -0.222 174.616 174.900 -0.102 0.000 0.999 193 G CA -0.396 44.557 45.100 -0.245 0.000 0.686 193 G HN 0.307 nan 8.290 nan 0.000 0.515 194 F N 0.000 120.087 119.950 0.228 0.000 2.286 194 F HA 0.000 4.527 4.527 0.000 0.000 0.279 194 F CA 0.000 58.224 58.000 0.373 0.000 1.383 194 F CB 0.000 39.214 39.000 0.356 0.000 1.145 194 F HN 0.000 nan 8.300 nan 0.000 0.574