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 2d3p_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYQHIGINIK SIRSKATTRW NVQDGKVGTA DATA SEQUENCE HISYNSVAKR LSAIVSYPGG SSATVSYDVD LNNILPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKTNST ADAQSLHFTF NQFSQNPKDL ILQGDASTDS DATA SEQUENCE DGNLQLTRVS NGSPQSNSVG RALYYAPVHV WDKSAVVASF DATFTFLIKS DATA SEQUENCE TDSDIADGIA FFIANTDSSI PHGSGGRLLG LFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 D N 1.407 121.806 120.400 -0.003 0.000 2.414 2 D HA 0.466 5.108 4.640 0.003 0.000 0.242 2 D C -0.314 175.992 176.300 0.009 0.000 1.129 2 D CA 1.032 55.021 54.000 -0.018 0.000 0.885 2 D CB 0.700 41.451 40.800 -0.082 0.000 1.198 2 D HN 0.366 nan 8.370 nan 0.000 0.437 3 T N 3.189 117.753 114.554 0.018 0.000 2.821 3 T HA 0.351 4.702 4.350 0.003 0.000 0.307 3 T C -0.014 174.707 174.700 0.035 0.000 1.034 3 T CA -0.645 61.483 62.100 0.046 0.000 0.953 3 T CB 0.307 69.207 68.868 0.053 0.000 0.968 3 T HN 0.101 nan 8.240 nan 0.000 0.462 4 I N 3.653 124.252 120.570 0.048 0.000 2.412 4 I HA 0.513 4.684 4.170 0.003 0.000 0.296 4 I C -0.021 176.163 176.117 0.111 0.000 0.987 4 I CA -1.043 60.259 61.300 0.003 0.000 1.180 4 I CB 1.564 39.368 38.000 -0.328 0.000 1.340 4 I HN 0.250 nan 8.210 nan 0.000 0.455 5 V N 4.946 124.912 119.914 0.086 0.000 2.540 5 V HA 0.860 4.982 4.120 0.003 0.000 0.302 5 V C -0.016 176.152 176.094 0.123 0.000 1.035 5 V CA -0.467 61.903 62.300 0.116 0.000 0.873 5 V CB 1.782 33.656 31.823 0.085 0.000 0.992 5 V HN 0.955 nan 8.190 nan 0.000 0.428 6 A N 4.166 127.089 122.820 0.173 0.000 2.539 6 A HA 0.896 5.217 4.320 0.003 0.000 0.296 6 A C -1.446 176.271 177.584 0.222 0.000 1.073 6 A CA -0.567 51.580 52.037 0.184 0.000 0.700 6 A CB 2.193 21.282 19.000 0.149 0.000 1.296 6 A HN 0.604 nan 8.150 nan 0.000 0.405 7 V N 2.339 122.416 119.914 0.272 0.000 2.357 7 V HA 0.402 4.524 4.120 0.003 0.000 0.284 7 V C -0.125 176.061 176.094 0.153 0.000 1.018 7 V CA -0.356 62.081 62.300 0.229 0.000 0.841 7 V CB 1.205 33.204 31.823 0.292 0.000 0.991 7 V HN 0.983 nan 8.190 nan 0.000 0.437 8 E N 5.302 125.552 120.200 0.083 0.000 2.191 8 E HA 0.611 4.962 4.350 0.003 0.000 0.278 8 E C -1.331 175.216 176.600 -0.087 0.000 0.972 8 E CA -0.932 55.480 56.400 0.020 0.000 0.804 8 E CB 1.790 31.517 29.700 0.045 0.000 1.110 8 E HN 0.352 nan 8.360 nan 0.000 0.394 9 L N 3.396 124.531 121.223 -0.147 0.000 2.360 9 L HA 0.227 4.568 4.340 0.003 0.000 0.265 9 L C -0.566 176.317 176.870 0.022 0.000 1.066 9 L CA -0.215 54.443 54.840 -0.304 0.000 0.929 9 L CB 0.584 42.317 42.059 -0.543 0.000 1.306 9 L HN 0.628 nan 8.230 nan 0.000 0.434 10 D N 0.780 121.170 120.400 -0.017 0.000 2.339 10 D HA 0.134 4.775 4.640 0.003 0.000 0.241 10 D C 1.155 177.484 176.300 0.048 0.000 1.183 10 D CA 0.086 54.011 54.000 -0.125 0.000 0.859 10 D CB 1.423 41.798 40.800 -0.708 0.000 1.067 10 D HN 0.565 nan 8.370 nan 0.000 0.484 11 T N 1.043 115.679 114.554 0.137 0.000 3.044 11 T HA 0.059 4.411 4.350 0.003 0.000 0.250 11 T C 0.431 175.220 174.700 0.150 0.000 1.081 11 T CA 0.022 62.202 62.100 0.133 0.000 1.040 11 T CB -0.036 68.918 68.868 0.143 0.000 0.962 11 T HN 0.354 nan 8.240 nan 0.000 0.506 12 Y N 2.134 122.457 120.300 0.038 0.000 2.346 12 Y HA 0.495 5.046 4.550 0.003 0.000 0.332 12 Y C -3.099 172.852 175.900 0.084 0.000 0.985 12 Y CA -2.933 55.195 58.100 0.047 0.000 1.112 12 Y CB 2.115 40.609 38.460 0.058 0.000 1.170 12 Y HN -0.083 nan 8.280 nan 0.000 0.447 13 P HA 0.151 nan 4.420 nan 0.000 0.268 13 P C -1.363 175.800 177.300 -0.227 0.000 1.282 13 P CA 0.218 63.177 63.100 -0.235 0.000 0.880 13 P CB 0.004 31.524 31.700 -0.300 0.000 0.971 14 N N 1.138 119.847 118.700 0.016 0.000 3.083 14 N HA 0.053 4.794 4.740 0.003 0.000 0.260 14 N C 1.322 176.829 175.510 -0.004 0.000 1.163 14 N CA -0.252 52.841 53.050 0.072 0.000 1.060 14 N CB 0.056 38.638 38.487 0.158 0.000 1.345 14 N HN 0.320 nan 8.380 nan 0.000 0.515 15 T N -2.483 112.038 114.554 -0.055 0.000 2.977 15 T HA -0.202 4.150 4.350 0.003 0.000 0.271 15 T C 1.152 175.821 174.700 -0.051 0.000 1.105 15 T CA 0.953 63.004 62.100 -0.083 0.000 1.116 15 T CB -0.126 68.683 68.868 -0.099 0.000 0.878 15 T HN 0.408 nan 8.240 nan 0.000 0.509 16 D N 1.970 122.359 120.400 -0.020 0.000 2.336 16 D HA 0.014 4.656 4.640 0.003 0.000 0.229 16 D C 1.231 177.522 176.300 -0.014 0.000 1.061 16 D CA -0.012 53.981 54.000 -0.012 0.000 0.875 16 D CB -0.443 40.360 40.800 0.005 0.000 0.904 16 D HN 0.812 nan 8.370 nan 0.000 0.525 17 I N -5.509 115.050 120.570 -0.018 0.000 3.426 17 I HA 0.596 4.767 4.170 0.003 0.000 0.329 17 I C 0.990 177.078 176.117 -0.049 0.000 1.553 17 I CA -0.451 60.832 61.300 -0.027 0.000 1.019 17 I CB 0.999 38.991 38.000 -0.013 0.000 1.376 17 I HN -0.040 nan 8.210 nan 0.000 0.525 18 G N 0.443 109.204 108.800 -0.065 0.000 2.234 18 G HA2 -0.254 3.708 3.960 0.003 0.000 0.235 18 G HA3 -0.254 3.708 3.960 0.003 0.000 0.235 18 G C -0.033 174.785 174.900 -0.137 0.000 0.997 18 G CA 0.175 45.220 45.100 -0.091 0.000 0.623 18 G HN 0.483 nan 8.290 nan 0.000 0.514 19 D N 2.763 123.086 120.400 -0.129 0.000 2.506 19 D HA 0.392 5.034 4.640 0.003 0.000 0.234 19 D C -1.457 174.624 176.300 -0.366 0.000 1.143 19 D CA -0.398 53.462 54.000 -0.233 0.000 0.871 19 D CB 0.915 41.677 40.800 -0.063 0.000 1.190 19 D HN 0.238 nan 8.370 nan 0.000 0.459 20 P HA 0.068 nan 4.420 nan 0.000 0.275 20 P C 0.074 176.944 177.300 -0.717 0.000 1.266 20 P CA -0.408 62.268 63.100 -0.706 0.000 0.793 20 P CB 0.470 31.537 31.700 -1.055 0.000 1.074 21 N N 0.521 118.804 118.700 -0.695 0.000 3.052 21 N HA 0.091 4.833 4.740 0.003 0.000 0.302 21 N C -1.247 174.122 175.510 -0.235 0.000 1.332 21 N CA -0.112 52.715 53.050 -0.371 0.000 1.129 21 N CB -0.472 37.929 38.487 -0.144 0.000 1.436 21 N HN 0.335 nan 8.380 nan 0.000 0.536 22 Y N -2.710 117.582 120.300 -0.013 0.000 2.702 22 Y HA 0.237 4.788 4.550 0.003 0.000 0.336 22 Y C -0.827 175.161 175.900 0.146 0.000 1.203 22 Y CA -1.313 56.799 58.100 0.020 0.000 1.072 22 Y CB 0.252 38.725 38.460 0.022 0.000 1.327 22 Y HN -0.091 nan 8.280 nan 0.000 0.456 23 Q N 3.011 122.980 119.800 0.282 0.000 2.361 23 Q HA 0.265 4.606 4.340 0.003 0.000 0.276 23 Q C -0.571 175.734 176.000 0.508 0.000 1.022 23 Q CA 0.339 56.295 55.803 0.255 0.000 0.898 23 Q CB 0.330 29.058 28.738 -0.017 0.000 1.246 23 Q HN 0.809 nan 8.270 nan 0.000 0.410 24 H N -0.002 119.340 119.070 0.453 0.000 3.037 24 H HA 0.537 5.095 4.556 0.003 0.000 0.355 24 H C -1.009 174.587 175.328 0.447 0.000 1.263 24 H CA -1.147 55.195 56.048 0.489 0.000 1.129 24 H CB 0.668 30.613 29.762 0.307 0.000 1.861 24 H HN 0.653 nan 8.280 nan 0.000 0.546 25 I N -0.333 120.425 120.570 0.314 0.000 2.498 25 I HA 0.851 5.023 4.170 0.003 0.000 0.301 25 I C -0.029 176.193 176.117 0.175 0.000 0.984 25 I CA -0.833 60.487 61.300 0.034 0.000 1.204 25 I CB 1.962 39.864 38.000 -0.163 0.000 1.362 25 I HN 0.737 nan 8.210 nan 0.000 0.471 26 G N 5.492 114.368 108.800 0.126 0.000 2.696 26 G HA2 0.600 4.561 3.960 0.003 0.000 0.295 26 G HA3 0.600 4.561 3.960 0.003 0.000 0.295 26 G C -1.101 173.857 174.900 0.098 0.000 1.398 26 G CA -0.716 44.473 45.100 0.149 0.000 0.920 26 G HN 0.508 nan 8.290 nan 0.000 0.492 27 I N 1.885 122.492 120.570 0.062 0.000 2.315 27 I HA 0.287 4.459 4.170 0.003 0.000 0.291 27 I C -0.884 175.231 176.117 -0.002 0.000 1.006 27 I CA -0.882 60.451 61.300 0.055 0.000 1.265 27 I CB 1.325 39.352 38.000 0.045 0.000 1.387 27 I HN 0.255 nan 8.210 nan 0.000 0.475 28 N N 7.093 125.833 118.700 0.067 0.000 2.417 28 N HA 0.457 5.198 4.740 0.003 0.000 0.274 28 N C -0.697 174.872 175.510 0.097 0.000 0.987 28 N CA -0.405 52.682 53.050 0.063 0.000 0.912 28 N CB 2.223 40.812 38.487 0.170 0.000 1.177 28 N HN 0.381 nan 8.380 nan 0.000 0.490 29 I N 2.330 122.916 120.570 0.027 0.000 2.388 29 I HA 0.191 4.363 4.170 0.003 0.000 0.281 29 I C 0.683 176.839 176.117 0.066 0.000 1.046 29 I CA -0.117 61.227 61.300 0.073 0.000 1.187 29 I CB 0.418 38.460 38.000 0.070 0.000 1.351 29 I HN 0.427 nan 8.210 nan 0.000 0.472 30 K N 1.604 122.114 120.400 0.184 0.000 3.446 30 K HA -0.180 4.142 4.320 0.003 0.000 0.312 30 K C 0.162 176.725 176.600 -0.062 0.000 1.329 30 K CA 0.970 57.385 56.287 0.213 0.000 0.935 30 K CB -1.260 31.306 32.500 0.110 0.000 1.281 30 K HN 0.611 nan 8.250 nan 0.000 0.457 31 S N -0.457 114.972 115.700 -0.451 0.000 2.533 31 S HA 0.444 4.916 4.470 0.003 0.000 0.271 31 S C 0.341 174.284 174.600 -1.095 0.000 1.143 31 S CA -0.712 56.945 58.200 -0.906 0.000 0.891 31 S CB 1.796 64.762 63.200 -0.389 0.000 1.105 31 S HN 0.150 nan 8.310 nan 0.000 0.468 32 I N 3.430 123.270 120.570 -1.216 0.000 2.361 32 I HA 0.081 4.253 4.170 0.003 0.000 0.251 32 I C 1.152 177.137 176.117 -0.220 0.000 1.133 32 I CA 1.256 62.269 61.300 -0.479 0.000 1.413 32 I CB -0.203 37.672 38.000 -0.210 0.000 1.073 32 I HN 0.668 nan 8.210 nan 0.000 0.424 33 R N 1.490 121.847 120.500 -0.238 0.000 2.413 33 R HA 0.140 4.481 4.340 0.003 0.000 0.333 33 R C 0.318 176.533 176.300 -0.142 0.000 1.074 33 R CA -0.101 55.909 56.100 -0.149 0.000 0.982 33 R CB -0.394 29.823 30.300 -0.138 0.000 0.981 33 R HN 0.244 nan 8.270 nan 0.000 0.452 34 S N 3.030 118.674 115.700 -0.094 0.000 2.558 34 S HA 0.003 4.474 4.470 0.003 0.000 0.288 34 S C 1.119 175.622 174.600 -0.161 0.000 1.318 34 S CA -0.471 57.673 58.200 -0.093 0.000 1.056 34 S CB 0.856 64.046 63.200 -0.016 0.000 0.853 34 S HN 0.456 nan 8.310 nan 0.000 0.505 35 K N 0.725 120.954 120.400 -0.284 0.000 2.228 35 K HA 0.191 4.513 4.320 0.003 0.000 0.202 35 K C 0.664 177.053 176.600 -0.351 0.000 1.051 35 K CA 0.567 56.577 56.287 -0.463 0.000 0.960 35 K CB -0.273 31.547 32.500 -1.132 0.000 0.743 35 K HN 0.697 nan 8.250 nan 0.000 0.458 36 A N 0.760 123.446 122.820 -0.225 0.000 2.549 36 A HA 0.600 4.921 4.320 0.003 0.000 0.297 36 A C -0.584 177.014 177.584 0.024 0.000 1.061 36 A CA -0.549 51.464 52.037 -0.039 0.000 0.690 36 A CB 1.472 20.509 19.000 0.062 0.000 1.287 36 A HN 0.142 nan 8.150 nan 0.000 0.402 37 T N -1.479 113.115 114.554 0.066 0.000 2.864 37 T HA 0.870 5.221 4.350 0.003 0.000 0.299 37 T C -0.572 174.230 174.700 0.169 0.000 1.166 37 T CA -0.608 61.569 62.100 0.127 0.000 1.007 37 T CB 1.884 70.796 68.868 0.073 0.000 1.219 37 T HN 0.791 nan 8.240 nan 0.000 0.506 38 T N 0.989 115.687 114.554 0.240 0.000 2.933 38 T HA 0.519 4.870 4.350 0.003 0.000 0.305 38 T C -0.500 174.418 174.700 0.365 0.000 1.092 38 T CA -0.857 61.390 62.100 0.245 0.000 1.008 38 T CB 1.986 70.960 68.868 0.178 0.000 1.102 38 T HN 0.841 nan 8.240 nan 0.000 0.469 39 R N 1.461 122.127 120.500 0.277 0.000 2.522 39 R HA 0.222 4.564 4.340 0.003 0.000 0.284 39 R C -1.295 175.199 176.300 0.323 0.000 1.032 39 R CA -0.030 56.196 56.100 0.210 0.000 1.049 39 R CB 0.373 30.491 30.300 -0.304 0.000 0.956 39 R HN 0.711 nan 8.270 nan 0.000 0.422 40 W N 4.912 126.317 121.300 0.176 0.000 2.957 40 W HA 0.320 4.982 4.660 0.002 0.000 0.336 40 W C -1.627 174.979 176.519 0.145 0.000 1.087 40 W CA -0.972 56.463 57.345 0.150 0.000 1.235 40 W CB 1.089 30.643 29.460 0.157 0.000 1.399 40 W HN 0.587 nan 8.180 nan 0.000 0.480 41 N N 4.767 123.250 118.700 -0.362 0.000 2.558 41 N HA 0.287 5.029 4.740 0.003 0.000 0.233 41 N C -0.617 174.436 175.510 -0.760 0.000 1.038 41 N CA -0.602 52.168 53.050 -0.467 0.000 0.934 41 N CB 1.322 39.691 38.487 -0.198 0.000 1.175 41 N HN 0.190 nan 8.380 nan 0.000 0.512 42 V N 2.373 121.670 119.914 -1.030 0.000 2.790 42 V HA -0.170 3.952 4.120 0.003 0.000 0.304 42 V C 0.526 176.393 176.094 -0.378 0.000 1.142 42 V CA 0.629 62.529 62.300 -0.667 0.000 1.282 42 V CB 0.144 31.681 31.823 -0.476 0.000 0.877 42 V HN 0.662 nan 8.190 nan 0.000 0.504 43 Q N 2.901 122.484 119.800 -0.362 0.000 2.462 43 Q HA 0.222 4.564 4.340 0.003 0.000 0.247 43 Q C -0.343 175.575 176.000 -0.137 0.000 1.044 43 Q CA -0.579 54.948 55.803 -0.460 0.000 0.803 43 Q CB 1.176 29.296 28.738 -1.031 0.000 1.190 43 Q HN 0.725 nan 8.270 nan 0.000 0.507 44 D N 0.995 121.347 120.400 -0.079 0.000 2.531 44 D HA -0.029 4.613 4.640 0.003 0.000 0.239 44 D C 1.109 177.418 176.300 0.016 0.000 1.144 44 D CA 1.910 55.912 54.000 0.003 0.000 0.869 44 D CB 0.691 41.483 40.800 -0.012 0.000 1.160 44 D HN 0.885 nan 8.370 nan 0.000 0.484 45 G N 3.342 112.183 108.800 0.069 0.000 2.184 45 G HA2 -0.237 3.724 3.960 0.003 0.000 0.264 45 G HA3 -0.237 3.724 3.960 0.003 0.000 0.264 45 G C 0.165 175.109 174.900 0.074 0.000 0.975 45 G CA 0.346 45.485 45.100 0.065 0.000 0.642 45 G HN 0.518 nan 8.290 nan 0.000 0.536 46 K N 0.402 120.865 120.400 0.104 0.000 2.164 46 K HA 0.644 4.966 4.320 0.003 0.000 0.258 46 K C 0.314 177.032 176.600 0.196 0.000 0.951 46 K CA -0.906 55.464 56.287 0.138 0.000 0.844 46 K CB 2.194 34.743 32.500 0.083 0.000 1.099 46 K HN 0.112 nan 8.250 nan 0.000 0.435 47 V N 2.104 122.063 119.914 0.076 0.000 2.479 47 V HA 0.290 4.411 4.120 0.003 0.000 0.281 47 V C 0.942 176.862 176.094 -0.290 0.000 1.031 47 V CA -0.137 62.099 62.300 -0.106 0.000 1.038 47 V CB 0.618 32.404 31.823 -0.062 0.000 0.981 47 V HN 0.850 nan 8.190 nan 0.000 0.478 48 G N 3.463 111.682 108.800 -0.969 0.000 2.568 48 G HA2 0.724 4.686 3.960 0.003 0.000 0.313 48 G HA3 0.724 4.686 3.960 0.003 0.000 0.313 48 G C -0.755 173.470 174.900 -1.125 0.000 1.227 48 G CA -0.510 43.741 45.100 -1.415 0.000 0.979 48 G HN 0.577 nan 8.290 nan 0.000 0.486 49 T N -0.185 114.003 114.554 -0.611 0.000 2.886 49 T HA 0.673 5.025 4.350 0.003 0.000 0.292 49 T C -0.300 174.140 174.700 -0.434 0.000 1.012 49 T CA -0.164 61.677 62.100 -0.432 0.000 0.982 49 T CB 1.724 70.370 68.868 -0.369 0.000 1.018 49 T HN 0.955 nan 8.240 nan 0.000 0.451 50 A N 2.681 125.085 122.820 -0.694 0.000 2.337 50 A HA 0.755 5.077 4.320 0.003 0.000 0.329 50 A C -0.906 176.264 177.584 -0.690 0.000 1.146 50 A CA -0.745 50.874 52.037 -0.698 0.000 0.800 50 A CB 0.757 19.180 19.000 -0.962 0.000 1.220 50 A HN 0.892 nan 8.150 nan 0.000 0.472 51 H N 1.901 120.869 119.070 -0.171 0.000 2.589 51 H HA 0.491 5.048 4.556 0.003 0.000 0.335 51 H C -1.209 174.085 175.328 -0.055 0.000 1.019 51 H CA -0.175 55.819 56.048 -0.091 0.000 1.213 51 H CB 1.380 31.102 29.762 -0.067 0.000 1.472 51 H HN 0.524 nan 8.280 nan 0.000 0.508 52 I N 1.422 122.036 120.570 0.073 0.000 2.530 52 I HA 0.303 4.474 4.170 0.003 0.000 0.297 52 I C 0.137 176.300 176.117 0.078 0.000 1.011 52 I CA -0.243 61.109 61.300 0.087 0.000 1.107 52 I CB 1.961 40.007 38.000 0.077 0.000 1.285 52 I HN 0.309 nan 8.210 nan 0.000 0.436 53 S N 4.209 119.932 115.700 0.039 0.000 2.548 53 S HA 0.655 5.127 4.470 0.003 0.000 0.276 53 S C -1.788 172.691 174.600 -0.200 0.000 1.129 53 S CA -0.488 57.650 58.200 -0.102 0.000 0.931 53 S CB 1.343 64.502 63.200 -0.068 0.000 1.068 53 S HN 0.453 nan 8.310 nan 0.000 0.480 54 Y N 3.211 123.112 120.300 -0.665 0.000 2.581 54 Y HA 0.622 5.174 4.550 0.003 0.000 0.337 54 Y C -1.318 174.324 175.900 -0.430 0.000 1.108 54 Y CA -0.739 56.989 58.100 -0.619 0.000 1.033 54 Y CB 1.515 39.395 38.460 -0.966 0.000 1.318 54 Y HN 0.643 nan 8.280 nan 0.000 0.459 55 N N 2.270 120.255 118.700 -1.191 0.000 2.503 55 N HA 0.106 4.847 4.740 0.003 0.000 0.287 55 N C -0.369 174.558 175.510 -0.971 0.000 1.096 55 N CA 0.367 52.950 53.050 -0.777 0.000 0.936 55 N CB 2.104 40.339 38.487 -0.420 0.000 1.570 55 N HN 0.755 nan 8.380 nan 0.000 0.504 56 S N 1.727 117.092 115.700 -0.558 0.000 2.474 56 S HA -0.053 4.418 4.470 0.003 0.000 0.235 56 S C 1.624 176.115 174.600 -0.181 0.000 0.997 56 S CA 0.806 58.831 58.200 -0.292 0.000 0.949 56 S CB -0.083 63.119 63.200 0.004 0.000 0.766 56 S HN 0.305 nan 8.310 nan 0.000 0.517 57 V N 2.130 121.941 119.914 -0.171 0.000 2.273 57 V HA 0.039 4.161 4.120 0.003 0.000 0.242 57 V C 3.131 179.145 176.094 -0.134 0.000 1.035 57 V CA 1.497 63.732 62.300 -0.109 0.000 1.013 57 V CB -1.416 30.359 31.823 -0.080 0.000 0.652 57 V HN 0.619 nan 8.190 nan 0.000 0.452 58 A N -0.959 121.750 122.820 -0.185 0.000 1.933 58 A HA -0.220 4.102 4.320 0.003 0.000 0.218 58 A C 1.467 178.958 177.584 -0.156 0.000 1.175 58 A CA 1.641 53.579 52.037 -0.165 0.000 0.628 58 A CB -0.450 18.440 19.000 -0.182 0.000 0.814 58 A HN 0.610 nan 8.150 nan 0.000 0.444 59 K N -2.141 118.119 120.400 -0.232 0.000 3.071 59 K HA -0.200 4.122 4.320 0.003 0.000 0.265 59 K C 0.020 176.648 176.600 0.047 0.000 1.060 59 K CA 1.129 57.378 56.287 -0.063 0.000 0.767 59 K CB -1.298 31.192 32.500 -0.017 0.000 1.241 59 K HN 0.662 nan 8.250 nan 0.000 0.486 60 R N 1.264 121.759 120.500 -0.008 0.000 2.435 60 R HA 0.386 4.728 4.340 0.003 0.000 0.308 60 R C -1.334 175.080 176.300 0.189 0.000 0.975 60 R CA -0.881 55.260 56.100 0.068 0.000 0.867 60 R CB 0.925 31.219 30.300 -0.011 0.000 1.171 60 R HN 0.133 nan 8.270 nan 0.000 0.470 61 L N 4.282 125.689 121.223 0.306 0.000 2.281 61 L HA 0.591 4.932 4.340 0.003 0.000 0.285 61 L C -0.982 176.005 176.870 0.195 0.000 1.074 61 L CA 0.511 55.526 54.840 0.292 0.000 0.817 61 L CB 1.223 43.446 42.059 0.274 0.000 1.168 61 L HN 0.870 nan 8.230 nan 0.000 0.434 62 S N 3.954 119.737 115.700 0.138 0.000 2.549 62 S HA 0.985 5.456 4.470 0.003 0.000 0.280 62 S C -0.784 173.877 174.600 0.101 0.000 1.109 62 S CA -0.311 57.954 58.200 0.108 0.000 0.905 62 S CB 1.744 64.982 63.200 0.063 0.000 1.081 62 S HN 1.111 nan 8.310 nan 0.000 0.477 63 A N 2.183 125.055 122.820 0.088 0.000 2.414 63 A HA 0.840 5.162 4.320 0.003 0.000 0.306 63 A C -1.050 176.550 177.584 0.027 0.000 1.054 63 A CA -0.814 51.260 52.037 0.061 0.000 0.724 63 A CB 1.159 20.196 19.000 0.061 0.000 1.267 63 A HN 1.131 nan 8.150 nan 0.000 0.418 64 I N 2.225 122.804 120.570 0.015 0.000 2.509 64 I HA 0.661 4.833 4.170 0.003 0.000 0.293 64 I C -1.498 174.574 176.117 -0.075 0.000 1.020 64 I CA -0.922 60.381 61.300 0.004 0.000 1.088 64 I CB 1.956 39.992 38.000 0.061 0.000 1.267 64 I HN 0.365 nan 8.210 nan 0.000 0.430 65 V N 6.521 126.368 119.914 -0.112 0.000 2.407 65 V HA 0.504 4.626 4.120 0.003 0.000 0.291 65 V C -0.149 175.937 176.094 -0.013 0.000 1.018 65 V CA -0.403 61.788 62.300 -0.182 0.000 0.842 65 V CB 1.264 32.793 31.823 -0.491 0.000 0.996 65 V HN 0.820 nan 8.190 nan 0.000 0.426 66 S N 4.072 119.748 115.700 -0.040 0.000 2.600 66 S HA 0.877 5.349 4.470 0.003 0.000 0.300 66 S C -1.371 173.174 174.600 -0.092 0.000 1.087 66 S CA -0.739 57.486 58.200 0.042 0.000 0.965 66 S CB 2.019 65.262 63.200 0.071 0.000 1.089 66 S HN 0.420 nan 8.310 nan 0.000 0.496 67 Y N 0.147 120.503 120.300 0.094 0.000 2.536 67 Y HA 0.581 5.132 4.550 0.002 0.000 0.347 67 Y C -2.465 173.455 175.900 0.032 0.000 1.000 67 Y CA -2.069 56.059 58.100 0.046 0.000 1.051 67 Y CB 1.505 40.011 38.460 0.076 0.000 1.259 67 Y HN 0.527 nan 8.280 nan 0.000 0.468 68 P HA 0.143 nan 4.420 nan 0.000 0.267 68 P C 0.544 177.905 177.300 0.101 0.000 1.201 68 P CA 1.459 64.624 63.100 0.109 0.000 0.775 68 P CB 0.472 32.219 31.700 0.079 0.000 0.854 69 G N 0.668 109.510 108.800 0.069 0.000 2.176 69 G HA2 -0.004 3.958 3.960 0.003 0.000 0.253 69 G HA3 -0.004 3.958 3.960 0.003 0.000 0.253 69 G C 0.642 175.577 174.900 0.057 0.000 0.979 69 G CA 0.219 45.350 45.100 0.052 0.000 0.641 69 G HN 1.185 nan 8.290 nan 0.000 0.530 70 G N -1.537 107.310 108.800 0.078 0.000 2.215 70 G HA2 0.224 4.186 3.960 0.003 0.000 0.198 70 G HA3 0.224 4.186 3.960 0.003 0.000 0.198 70 G C 0.036 174.994 174.900 0.097 0.000 1.047 70 G CA 0.992 46.138 45.100 0.076 0.000 0.747 70 G HN 1.980 nan 8.290 nan 0.000 0.495 71 S N 0.136 115.924 115.700 0.147 0.000 2.528 71 S HA 0.732 5.204 4.470 0.003 0.000 0.303 71 S C 0.187 174.934 174.600 0.245 0.000 1.123 71 S CA 0.570 58.882 58.200 0.188 0.000 1.138 71 S CB 0.809 64.137 63.200 0.214 0.000 0.984 71 S HN 1.711 nan 8.310 nan 0.000 0.474 72 S N 3.882 119.696 115.700 0.190 0.000 2.536 72 S HA 0.905 5.377 4.470 0.003 0.000 0.298 72 S C -0.572 174.146 174.600 0.196 0.000 1.083 72 S CA -0.567 57.742 58.200 0.182 0.000 0.995 72 S CB 1.723 64.993 63.200 0.117 0.000 1.058 72 S HN 1.044 nan 8.310 nan 0.000 0.488 73 A N 2.089 125.026 122.820 0.196 0.000 2.393 73 A HA 0.843 5.164 4.320 0.003 0.000 0.306 73 A C -0.090 177.547 177.584 0.089 0.000 1.050 73 A CA -0.547 51.595 52.037 0.174 0.000 0.724 73 A CB 1.567 20.745 19.000 0.296 0.000 1.248 73 A HN 1.439 nan 8.150 nan 0.000 0.424 74 T N -1.149 113.457 114.554 0.085 0.000 2.893 74 T HA 0.726 5.078 4.350 0.003 0.000 0.291 74 T C -1.016 173.730 174.700 0.077 0.000 1.028 74 T CA -0.665 61.473 62.100 0.063 0.000 0.995 74 T CB 1.368 70.270 68.868 0.057 0.000 1.051 74 T HN 1.781 nan 8.240 nan 0.000 0.470 75 V N 2.190 122.148 119.914 0.074 0.000 3.007 75 V HA 0.932 5.054 4.120 0.003 0.000 0.311 75 V C -1.050 175.108 176.094 0.107 0.000 1.120 75 V CA 0.155 62.512 62.300 0.096 0.000 0.980 75 V CB 2.182 34.065 31.823 0.101 0.000 1.033 75 V HN 1.640 nan 8.190 nan 0.000 0.429 76 S N 4.584 120.363 115.700 0.132 0.000 2.611 76 S HA 0.759 5.231 4.470 0.003 0.000 0.268 76 S C -1.651 173.096 174.600 0.246 0.000 1.156 76 S CA -0.667 57.632 58.200 0.164 0.000 0.817 76 S CB 1.789 65.059 63.200 0.116 0.000 1.122 76 S HN 1.585 nan 8.310 nan 0.000 0.466 77 Y N 0.560 120.904 120.300 0.074 0.000 2.442 77 Y HA 0.447 4.999 4.550 0.003 0.000 0.330 77 Y C -1.952 173.995 175.900 0.077 0.000 1.100 77 Y CA -0.773 57.369 58.100 0.070 0.000 1.034 77 Y CB 1.629 40.134 38.460 0.074 0.000 1.285 77 Y HN 0.803 nan 8.280 nan 0.000 0.440 78 D N 4.887 124.997 120.400 -0.482 0.000 2.336 78 D HA 0.410 5.051 4.640 0.003 0.000 0.249 78 D C -0.932 175.045 176.300 -0.539 0.000 1.213 78 D CA 0.633 54.411 54.000 -0.370 0.000 0.870 78 D CB 1.513 42.155 40.800 -0.263 0.000 1.076 78 D HN 0.355 nan 8.370 nan 0.000 0.483 79 V N 2.324 122.127 119.914 -0.184 0.000 3.012 79 V HA 0.239 4.361 4.120 0.003 0.000 0.307 79 V C -1.636 174.499 176.094 0.069 0.000 1.166 79 V CA -0.859 61.397 62.300 -0.073 0.000 0.974 79 V CB 2.741 34.613 31.823 0.081 0.000 1.040 79 V HN 0.312 nan 8.190 nan 0.000 0.428 80 D N 4.845 125.265 120.400 0.034 0.000 2.485 80 D HA 0.311 4.953 4.640 0.003 0.000 0.221 80 D C 1.069 177.368 176.300 -0.002 0.000 1.112 80 D CA -0.136 53.894 54.000 0.049 0.000 0.911 80 D CB 1.096 41.888 40.800 -0.014 0.000 1.019 80 D HN 0.573 nan 8.370 nan 0.000 0.516 81 L N 2.778 123.988 121.223 -0.021 0.000 2.191 81 L HA -0.130 4.211 4.340 0.003 0.000 0.212 81 L C 2.252 179.044 176.870 -0.130 0.000 1.103 81 L CA 0.226 54.987 54.840 -0.131 0.000 0.769 81 L CB -0.373 41.468 42.059 -0.363 0.000 0.908 81 L HN 0.400 nan 8.230 nan 0.000 0.438 82 N N 1.196 119.771 118.700 -0.209 0.000 2.139 82 N HA -0.266 4.475 4.740 0.003 0.000 0.199 82 N C 1.071 176.388 175.510 -0.322 0.000 1.003 82 N CA 1.893 54.655 53.050 -0.480 0.000 0.892 82 N CB -0.122 37.993 38.487 -0.620 0.000 1.039 82 N HN 0.402 nan 8.380 nan 0.000 0.461 83 N N -0.845 117.752 118.700 -0.172 0.000 2.204 83 N HA 0.224 4.966 4.740 0.003 0.000 0.219 83 N C 0.704 176.192 175.510 -0.036 0.000 1.151 83 N CA -0.218 52.779 53.050 -0.089 0.000 0.867 83 N CB 0.731 39.179 38.487 -0.066 0.000 1.043 83 N HN 0.193 nan 8.380 nan 0.000 0.516 84 I N -0.488 120.060 120.570 -0.036 0.000 3.443 84 I HA 0.197 4.369 4.170 0.003 0.000 0.277 84 I C 0.550 176.676 176.117 0.014 0.000 1.169 84 I CA 0.457 61.758 61.300 0.002 0.000 1.419 84 I CB -0.278 37.728 38.000 0.011 0.000 1.331 84 I HN -0.014 nan 8.210 nan 0.000 0.458 85 L N 2.085 123.309 121.223 0.002 0.000 2.379 85 L HA 0.330 4.671 4.340 0.003 0.000 0.269 85 L C -2.051 174.855 176.870 0.059 0.000 1.084 85 L CA -1.567 53.291 54.840 0.031 0.000 0.802 85 L CB 0.590 42.666 42.059 0.028 0.000 1.175 85 L HN -0.071 nan 8.230 nan 0.000 0.448 86 P HA 0.087 nan 4.420 nan 0.000 0.273 86 P C 0.186 177.590 177.300 0.173 0.000 1.250 86 P CA -0.402 62.780 63.100 0.137 0.000 0.793 86 P CB 0.616 32.406 31.700 0.149 0.000 1.011 87 E N -0.649 119.683 120.200 0.220 0.000 2.110 87 E HA -0.137 4.215 4.350 0.003 0.000 0.193 87 E C -0.243 176.392 176.600 0.058 0.000 0.988 87 E CA 1.247 57.762 56.400 0.191 0.000 0.804 87 E CB 0.009 29.852 29.700 0.239 0.000 0.745 87 E HN 0.446 nan 8.360 nan 0.000 0.458 88 W N 0.108 121.529 121.300 0.203 0.000 2.689 88 W HA 0.395 5.057 4.660 0.003 0.000 0.340 88 W C -0.448 176.132 176.519 0.103 0.000 1.060 88 W CA -0.757 56.686 57.345 0.164 0.000 1.218 88 W CB 1.421 30.939 29.460 0.096 0.000 1.410 88 W HN -0.285 nan 8.180 nan 0.000 0.528 89 V N -0.362 119.743 119.914 0.319 0.000 3.188 89 V HA 0.689 4.811 4.120 0.003 0.000 0.305 89 V C -0.799 175.365 176.094 0.118 0.000 1.232 89 V CA -1.792 60.601 62.300 0.156 0.000 1.043 89 V CB 2.064 33.929 31.823 0.069 0.000 1.068 89 V HN 0.637 nan 8.190 nan 0.000 0.439 90 R N 0.344 120.854 120.500 0.016 0.000 2.787 90 R HA 0.893 5.235 4.340 0.003 0.000 0.271 90 R C -1.042 175.135 176.300 -0.204 0.000 0.993 90 R CA -0.598 55.474 56.100 -0.046 0.000 0.993 90 R CB 2.239 32.505 30.300 -0.057 0.000 1.155 90 R HN 1.020 nan 8.270 nan 0.000 0.486 91 V N -1.237 118.529 119.914 -0.246 0.000 2.680 91 V HA 0.992 5.114 4.120 0.003 0.000 0.309 91 V C -0.102 175.774 176.094 -0.364 0.000 1.052 91 V CA -0.498 61.529 62.300 -0.455 0.000 0.908 91 V CB 1.638 33.168 31.823 -0.488 0.000 1.001 91 V HN 0.911 nan 8.190 nan 0.000 0.431 92 G N 2.407 110.649 108.800 -0.931 0.000 2.645 92 G HA2 0.677 4.639 3.960 0.003 0.000 0.292 92 G HA3 0.677 4.639 3.960 0.003 0.000 0.292 92 G C -1.956 172.361 174.900 -0.972 0.000 1.415 92 G CA -1.016 43.582 45.100 -0.838 0.000 0.785 92 G HN 0.871 nan 8.290 nan 0.000 0.483 93 L N 0.700 121.535 121.223 -0.647 0.000 2.362 93 L HA 0.733 5.075 4.340 0.003 0.000 0.275 93 L C 0.138 176.960 176.870 -0.081 0.000 0.998 93 L CA -0.780 53.776 54.840 -0.472 0.000 0.820 93 L CB 2.151 43.697 42.059 -0.854 0.000 1.270 93 L HN 0.523 nan 8.230 nan 0.000 0.415 94 S N 1.724 117.420 115.700 -0.006 0.000 2.566 94 S HA 0.967 5.438 4.470 0.003 0.000 0.298 94 S C -0.909 173.599 174.600 -0.153 0.000 1.083 94 S CA -0.136 57.995 58.200 -0.114 0.000 0.978 94 S CB 1.859 64.864 63.200 -0.326 0.000 1.073 94 S HN 0.796 nan 8.310 nan 0.000 0.491 95 A N 1.804 124.538 122.820 -0.143 0.000 2.599 95 A HA 0.876 5.198 4.320 0.003 0.000 0.290 95 A C -0.867 176.662 177.584 -0.091 0.000 1.101 95 A CA -0.454 51.519 52.037 -0.106 0.000 0.674 95 A CB 1.125 20.073 19.000 -0.086 0.000 1.277 95 A HN 1.555 nan 8.150 nan 0.000 0.419 96 S N -0.777 114.886 115.700 -0.061 0.000 2.607 96 S HA 0.905 5.376 4.470 0.003 0.000 0.273 96 S C -0.514 174.068 174.600 -0.031 0.000 1.148 96 S CA 0.051 58.218 58.200 -0.054 0.000 0.833 96 S CB 1.490 64.655 63.200 -0.059 0.000 1.130 96 S HN 2.041 nan 8.310 nan 0.000 0.470 97 T N -1.515 113.016 114.554 -0.039 0.000 2.907 97 T HA 0.876 5.228 4.350 0.003 0.000 0.292 97 T C 0.454 175.118 174.700 -0.060 0.000 1.043 97 T CA -0.300 61.779 62.100 -0.034 0.000 1.003 97 T CB 1.359 70.211 68.868 -0.027 0.000 1.084 97 T HN 1.097 nan 8.240 nan 0.000 0.483 98 G N 0.304 109.055 108.800 -0.082 0.000 3.414 98 G HA2 0.466 4.427 3.960 0.003 0.000 0.189 98 G HA3 0.466 4.427 3.960 0.003 0.000 0.189 98 G C 0.597 175.405 174.900 -0.154 0.000 1.329 98 G CA -0.163 44.865 45.100 -0.120 0.000 0.851 98 G HN 0.732 nan 8.290 nan 0.000 0.671 99 L N -0.530 120.548 121.223 -0.242 0.000 2.005 99 L HA 0.316 4.657 4.340 0.003 0.000 0.207 99 L C 0.697 177.338 176.870 -0.381 0.000 1.072 99 L CA 0.669 55.297 54.840 -0.354 0.000 0.744 99 L CB -1.015 40.740 42.059 -0.506 0.000 0.895 99 L HN 0.312 nan 8.230 nan 0.000 0.433 100 Y N 1.471 121.676 120.300 -0.157 0.000 2.301 100 Y HA 0.429 4.980 4.550 0.002 0.000 0.328 100 Y C 0.675 176.523 175.900 -0.086 0.000 1.242 100 Y CA -0.406 57.627 58.100 -0.112 0.000 1.323 100 Y CB 0.403 38.786 38.460 -0.129 0.000 1.266 100 Y HN 0.197 nan 8.280 nan 0.000 0.527 101 K N 0.714 121.189 120.400 0.125 0.000 2.399 101 K HA 0.809 5.131 4.320 0.003 0.000 0.260 101 K C -1.545 175.099 176.600 0.073 0.000 1.049 101 K CA -1.141 55.182 56.287 0.061 0.000 0.890 101 K CB 3.159 35.674 32.500 0.026 0.000 1.430 101 K HN 0.741 nan 8.250 nan 0.000 0.459 102 E N -0.413 119.822 120.200 0.058 0.000 2.392 102 E HA 0.119 4.470 4.350 0.003 0.000 0.281 102 E C -1.329 175.308 176.600 0.062 0.000 1.088 102 E CA -1.004 55.438 56.400 0.071 0.000 0.850 102 E CB 1.174 30.930 29.700 0.092 0.000 1.267 102 E HN 0.695 nan 8.360 nan 0.000 0.438 103 T N -0.169 114.429 114.554 0.074 0.000 2.919 103 T HA 0.311 4.662 4.350 0.003 0.000 0.302 103 T C -0.150 174.604 174.700 0.091 0.000 1.031 103 T CA -0.466 61.677 62.100 0.070 0.000 1.127 103 T CB 0.044 68.958 68.868 0.076 0.000 0.952 103 T HN 0.507 nan 8.240 nan 0.000 0.540 104 N N 1.704 120.442 118.700 0.063 0.000 2.918 104 N HA 0.278 5.020 4.740 0.003 0.000 0.270 104 N C -1.031 174.514 175.510 0.059 0.000 1.536 104 N CA -0.567 52.525 53.050 0.070 0.000 0.877 104 N CB 1.011 39.508 38.487 0.017 0.000 1.190 104 N HN 0.603 nan 8.380 nan 0.000 0.492 105 T N 1.570 116.196 114.554 0.120 0.000 2.799 105 T HA 0.351 4.703 4.350 0.003 0.000 0.286 105 T C 0.134 174.930 174.700 0.159 0.000 0.973 105 T CA -0.320 61.840 62.100 0.100 0.000 1.035 105 T CB 1.141 70.077 68.868 0.113 0.000 0.932 105 T HN 0.120 nan 8.240 nan 0.000 0.469 106 I N 4.700 125.320 120.570 0.084 0.000 2.328 106 I HA 0.221 4.393 4.170 0.003 0.000 0.287 106 I C 0.562 176.868 176.117 0.314 0.000 1.012 106 I CA -0.594 60.814 61.300 0.181 0.000 1.195 106 I CB 1.130 39.121 38.000 -0.015 0.000 1.350 106 I HN 0.554 nan 8.210 nan 0.000 0.464 107 L N 4.476 125.920 121.223 0.367 0.000 2.202 107 L HA 0.053 4.395 4.340 0.003 0.000 0.205 107 L C 0.957 178.107 176.870 0.466 0.000 1.083 107 L CA 0.916 55.978 54.840 0.370 0.000 0.790 107 L CB -0.278 41.912 42.059 0.218 0.000 0.942 107 L HN 0.774 nan 8.230 nan 0.000 0.452 108 S N -2.922 113.070 115.700 0.487 0.000 2.550 108 S HA 0.572 5.044 4.470 0.003 0.000 0.270 108 S C -1.886 173.115 174.600 0.668 0.000 1.145 108 S CA -0.750 57.716 58.200 0.443 0.000 0.852 108 S CB 1.970 65.325 63.200 0.259 0.000 1.119 108 S HN 0.110 nan 8.310 nan 0.000 0.465 109 W N 2.251 123.819 121.300 0.447 0.000 3.439 109 W HA 0.693 5.354 4.660 0.002 0.000 0.323 109 W C -1.321 175.437 176.519 0.397 0.000 1.174 109 W CA -0.283 57.372 57.345 0.517 0.000 1.224 109 W CB 1.595 31.472 29.460 0.696 0.000 1.348 109 W HN 1.262 nan 8.180 nan 0.000 0.498 110 S N 4.171 120.010 115.700 0.233 0.000 2.595 110 S HA 0.897 5.369 4.470 0.003 0.000 0.281 110 S C -1.569 172.795 174.600 -0.394 0.000 1.117 110 S CA -0.725 57.308 58.200 -0.278 0.000 0.873 110 S CB 2.845 65.959 63.200 -0.143 0.000 1.108 110 S HN 0.768 nan 8.310 nan 0.000 0.477 111 F N 0.229 119.560 119.950 -1.032 0.000 2.628 111 F HA 0.678 5.207 4.527 0.003 0.000 0.309 111 F C -1.557 173.907 175.800 -0.560 0.000 1.108 111 F CA -0.007 57.511 58.000 -0.803 0.000 0.971 111 F CB 1.960 40.276 39.000 -1.141 0.000 1.279 111 F HN 0.779 nan 8.300 nan 0.000 0.441 112 T N 3.340 117.235 114.554 -1.099 0.000 2.921 112 T HA 0.576 4.928 4.350 0.003 0.000 0.297 112 T C -1.444 172.773 174.700 -0.803 0.000 1.013 112 T CA -0.820 60.882 62.100 -0.662 0.000 0.990 112 T CB 1.584 70.305 68.868 -0.244 0.000 1.023 112 T HN 0.654 nan 8.240 nan 0.000 0.447 113 S N 2.498 117.953 115.700 -0.410 0.000 2.538 113 S HA 0.717 5.189 4.470 0.003 0.000 0.288 113 S C -1.619 172.982 174.600 0.001 0.000 1.108 113 S CA -0.841 57.290 58.200 -0.115 0.000 0.971 113 S CB 0.788 64.069 63.200 0.135 0.000 1.041 113 S HN 0.587 nan 8.310 nan 0.000 0.483 114 K N 3.494 123.916 120.400 0.037 0.000 2.468 114 K HA 0.484 4.805 4.320 0.003 0.000 0.252 114 K C -1.477 175.138 176.600 0.025 0.000 0.932 114 K CA -0.707 55.592 56.287 0.019 0.000 0.794 114 K CB 2.075 34.567 32.500 -0.015 0.000 1.241 114 K HN 0.547 nan 8.250 nan 0.000 0.428 115 L N 3.584 124.799 121.223 -0.014 0.000 2.298 115 L HA 0.372 4.713 4.340 0.003 0.000 0.284 115 L C -0.346 176.480 176.870 -0.073 0.000 1.013 115 L CA -0.738 54.057 54.840 -0.074 0.000 0.824 115 L CB 1.112 43.065 42.059 -0.177 0.000 1.221 115 L HN 0.375 nan 8.230 nan 0.000 0.418 116 K N 2.240 122.598 120.400 -0.071 0.000 2.123 116 K HA 0.559 4.881 4.320 0.003 0.000 0.259 116 K C -0.141 176.405 176.600 -0.091 0.000 0.960 116 K CA -0.514 55.735 56.287 -0.063 0.000 0.872 116 K CB 2.541 35.017 32.500 -0.041 0.000 1.079 116 K HN 0.500 nan 8.250 nan 0.000 0.440 117 T N 0.074 114.585 114.554 -0.072 0.000 3.479 117 T HA 0.100 4.452 4.350 0.003 0.000 0.197 117 T C 0.877 175.549 174.700 -0.047 0.000 0.912 117 T CA -0.108 61.948 62.100 -0.072 0.000 1.281 117 T CB 0.080 68.902 68.868 -0.077 0.000 1.588 117 T HN 0.459 nan 8.240 nan 0.000 0.389 118 N N 1.035 119.713 118.700 -0.037 0.000 2.145 118 N HA 0.199 4.941 4.740 0.003 0.000 0.219 118 N C -0.007 175.489 175.510 -0.023 0.000 1.266 118 N CA 0.100 53.133 53.050 -0.028 0.000 0.902 118 N CB 1.080 39.553 38.487 -0.024 0.000 1.078 118 N HN 0.424 nan 8.380 nan 0.000 0.513 119 S N -0.926 114.760 115.700 -0.024 0.000 2.745 119 S HA 0.305 4.777 4.470 0.003 0.000 0.292 119 S C 1.219 175.805 174.600 -0.023 0.000 1.133 119 S CA -0.400 57.788 58.200 -0.020 0.000 0.998 119 S CB 1.864 65.054 63.200 -0.017 0.000 1.087 119 S HN -0.120 nan 8.310 nan 0.000 0.551 120 T N 0.577 115.118 114.554 -0.022 0.000 2.788 120 T HA 0.080 4.432 4.350 0.003 0.000 0.268 120 T C 0.745 175.430 174.700 -0.025 0.000 1.044 120 T CA 1.384 63.469 62.100 -0.024 0.000 1.139 120 T CB -0.650 68.204 68.868 -0.023 0.000 0.867 120 T HN 0.857 nan 8.240 nan 0.000 0.454 121 A N 2.607 125.415 122.820 -0.020 0.000 2.280 121 A HA 0.487 4.808 4.320 0.003 0.000 0.320 121 A C -0.320 177.255 177.584 -0.016 0.000 1.366 121 A CA -0.966 51.061 52.037 -0.017 0.000 0.938 121 A CB 0.145 19.137 19.000 -0.012 0.000 1.157 121 A HN 0.567 nan 8.150 nan 0.000 0.536 122 D N 1.989 122.378 120.400 -0.018 0.000 2.368 122 D HA 0.383 5.024 4.640 0.003 0.000 0.240 122 D C 1.237 177.532 176.300 -0.009 0.000 1.169 122 D CA 0.081 54.069 54.000 -0.020 0.000 0.906 122 D CB 0.813 41.598 40.800 -0.025 0.000 1.187 122 D HN 0.358 nan 8.370 nan 0.000 0.435 123 A N 0.704 123.513 122.820 -0.018 0.000 1.978 123 A HA -0.149 4.173 4.320 0.003 0.000 0.220 123 A C 0.829 178.431 177.584 0.030 0.000 1.170 123 A CA 1.350 53.385 52.037 -0.004 0.000 0.636 123 A CB -0.277 18.702 19.000 -0.035 0.000 0.810 123 A HN 0.574 nan 8.150 nan 0.000 0.448 124 Q N -1.339 118.476 119.800 0.026 0.000 2.352 124 Q HA 0.447 4.789 4.340 0.003 0.000 0.270 124 Q C -1.693 174.341 176.000 0.057 0.000 1.006 124 Q CA -0.096 55.748 55.803 0.069 0.000 0.880 124 Q CB 2.153 30.956 28.738 0.110 0.000 1.392 124 Q HN 0.398 nan 8.270 nan 0.000 0.401 125 S N 2.703 118.452 115.700 0.082 0.000 2.546 125 S HA 0.776 5.248 4.470 0.003 0.000 0.272 125 S C -1.986 172.683 174.600 0.116 0.000 1.140 125 S CA -0.628 57.615 58.200 0.072 0.000 0.920 125 S CB 1.666 64.886 63.200 0.032 0.000 1.083 125 S HN 0.487 nan 8.310 nan 0.000 0.476 126 L N 3.078 124.378 121.223 0.128 0.000 2.401 126 L HA 0.847 5.189 4.340 0.003 0.000 0.266 126 L C -1.399 175.544 176.870 0.122 0.000 0.991 126 L CA -0.110 54.837 54.840 0.179 0.000 0.818 126 L CB 2.186 44.425 42.059 0.300 0.000 1.321 126 L HN 1.077 nan 8.230 nan 0.000 0.413 127 H N 3.814 122.877 119.070 -0.013 0.000 3.042 127 H HA 0.635 5.192 4.556 0.003 0.000 0.345 127 H C -1.872 173.373 175.328 -0.138 0.000 1.052 127 H CA -0.623 55.328 56.048 -0.163 0.000 1.311 127 H CB 1.150 30.814 29.762 -0.164 0.000 1.810 127 H HN 0.514 nan 8.280 nan 0.000 0.505 128 F N 1.287 120.707 119.950 -0.883 0.000 2.577 128 F HA 0.798 5.326 4.527 0.003 0.000 0.318 128 F C -1.238 173.898 175.800 -1.107 0.000 1.065 128 F CA -0.883 56.528 58.000 -0.982 0.000 0.929 128 F CB 2.023 40.385 39.000 -1.064 0.000 1.237 128 F HN 0.403 nan 8.300 nan 0.000 0.468 129 T N 3.077 117.215 114.554 -0.694 0.000 2.879 129 T HA 0.592 4.944 4.350 0.003 0.000 0.290 129 T C -1.611 172.749 174.700 -0.567 0.000 0.993 129 T CA -0.365 61.443 62.100 -0.487 0.000 0.975 129 T CB 0.650 69.374 68.868 -0.239 0.000 0.981 129 T HN 0.443 nan 8.240 nan 0.000 0.439 130 F N 2.803 122.725 119.950 -0.046 0.000 2.449 130 F HA 0.477 5.006 4.527 0.003 0.000 0.342 130 F C 1.205 176.874 175.800 -0.217 0.000 1.127 130 F CA -0.992 56.879 58.000 -0.215 0.000 0.975 130 F CB 1.331 40.048 39.000 -0.472 0.000 1.146 130 F HN 0.418 nan 8.300 nan 0.000 0.444 131 N N 1.957 120.638 118.700 -0.032 0.000 2.205 131 N HA 0.032 4.773 4.740 0.003 0.000 0.201 131 N C -0.484 175.004 175.510 -0.036 0.000 1.128 131 N CA 0.249 53.298 53.050 -0.002 0.000 0.867 131 N CB 0.691 39.193 38.487 0.025 0.000 0.996 131 N HN 0.804 nan 8.380 nan 0.000 0.503 132 Q N -0.928 118.779 119.800 -0.155 0.000 2.578 132 Q HA 0.337 4.679 4.340 0.003 0.000 0.284 132 Q C -1.754 174.070 176.000 -0.293 0.000 0.960 132 Q CA -0.722 55.015 55.803 -0.110 0.000 0.809 132 Q CB 0.770 29.529 28.738 0.035 0.000 1.462 132 Q HN -0.168 nan 8.270 nan 0.000 0.392 133 F N 0.850 120.877 119.950 0.127 0.000 2.480 133 F HA 0.548 5.076 4.527 0.002 0.000 0.329 133 F C 0.809 176.648 175.800 0.064 0.000 1.091 133 F CA -0.652 57.391 58.000 0.071 0.000 0.972 133 F CB 2.198 41.194 39.000 -0.007 0.000 1.150 133 F HN 0.680 nan 8.300 nan 0.000 0.467 134 S N 1.171 116.995 115.700 0.206 0.000 2.624 134 S HA 0.078 4.549 4.470 0.003 0.000 0.263 134 S C 1.077 175.744 174.600 0.112 0.000 1.287 134 S CA -0.473 57.807 58.200 0.134 0.000 0.990 134 S CB 1.044 64.310 63.200 0.110 0.000 0.950 134 S HN 0.705 nan 8.310 nan 0.000 0.561 135 Q N 0.822 120.668 119.800 0.077 0.000 2.079 135 Q HA 0.047 4.389 4.340 0.003 0.000 0.200 135 Q C -0.117 175.908 176.000 0.041 0.000 0.974 135 Q CA 1.176 57.012 55.803 0.055 0.000 0.840 135 Q CB -0.295 28.469 28.738 0.042 0.000 0.898 135 Q HN 0.621 nan 8.270 nan 0.000 0.430 136 N N 1.482 120.204 118.700 0.038 0.000 2.564 136 N HA 0.241 4.982 4.740 0.003 0.000 0.248 136 N C -2.620 172.911 175.510 0.035 0.000 0.986 136 N CA -1.234 51.832 53.050 0.027 0.000 0.921 136 N CB 1.791 40.286 38.487 0.013 0.000 1.136 136 N HN 0.001 nan 8.380 nan 0.000 0.509 137 P HA 0.228 nan 4.420 nan 0.000 0.274 137 P C 0.490 177.804 177.300 0.023 0.000 1.470 137 P CA -0.371 62.762 63.100 0.056 0.000 1.001 137 P CB 0.831 32.572 31.700 0.068 0.000 1.332 138 K N 1.810 122.203 120.400 -0.013 0.000 2.439 138 K HA -0.076 4.246 4.320 0.003 0.000 0.197 138 K C 0.620 177.089 176.600 -0.219 0.000 1.041 138 K CA 1.002 57.225 56.287 -0.106 0.000 0.970 138 K CB -0.155 32.264 32.500 -0.135 0.000 0.773 138 K HN 0.512 nan 8.250 nan 0.000 0.479 139 D N -0.045 120.300 120.400 -0.091 0.000 2.342 139 D HA 0.038 4.679 4.640 0.003 0.000 0.221 139 D C 0.197 176.503 176.300 0.010 0.000 1.101 139 D CA -0.073 53.855 54.000 -0.120 0.000 0.837 139 D CB -0.139 40.663 40.800 0.004 0.000 0.938 139 D HN 0.015 nan 8.370 nan 0.000 0.508 140 L N 0.548 121.835 121.223 0.107 0.000 2.385 140 L HA 0.438 4.779 4.340 0.003 0.000 0.273 140 L C -0.260 176.694 176.870 0.139 0.000 0.990 140 L CA -1.033 53.873 54.840 0.109 0.000 0.821 140 L CB 2.667 44.750 42.059 0.039 0.000 1.279 140 L HN -0.199 nan 8.230 nan 0.000 0.412 141 I N 4.645 125.248 120.570 0.055 0.000 2.311 141 I HA 0.149 4.320 4.170 0.003 0.000 0.297 141 I C -0.076 176.031 176.117 -0.017 0.000 1.131 141 I CA -0.018 61.270 61.300 -0.020 0.000 1.289 141 I CB 0.170 38.071 38.000 -0.164 0.000 1.446 141 I HN 0.323 nan 8.210 nan 0.000 0.524 142 L N 7.228 128.446 121.223 -0.009 0.000 2.331 142 L HA 0.364 4.706 4.340 0.003 0.000 0.278 142 L C 0.007 176.853 176.870 -0.041 0.000 1.106 142 L CA -0.149 54.671 54.840 -0.034 0.000 0.824 142 L CB 0.616 42.653 42.059 -0.036 0.000 1.142 142 L HN 0.596 nan 8.230 nan 0.000 0.443 143 Q N 1.201 120.969 119.800 -0.053 0.000 2.389 143 Q HA 0.541 4.882 4.340 0.003 0.000 0.277 143 Q C 0.377 176.335 176.000 -0.070 0.000 1.082 143 Q CA -0.098 55.671 55.803 -0.058 0.000 0.810 143 Q CB 2.549 31.252 28.738 -0.059 0.000 1.374 143 Q HN 0.808 nan 8.270 nan 0.000 0.422 144 G N 2.035 110.793 108.800 -0.070 0.000 2.611 144 G HA2 -0.337 3.624 3.960 0.003 0.000 0.301 144 G HA3 -0.337 3.624 3.960 0.003 0.000 0.301 144 G C -0.015 174.845 174.900 -0.066 0.000 1.233 144 G CA 0.554 45.610 45.100 -0.074 0.000 0.993 144 G HN 0.749 nan 8.290 nan 0.000 0.553 145 D N 1.972 122.330 120.400 -0.070 0.000 2.340 145 D HA 0.455 5.096 4.640 0.003 0.000 0.220 145 D C 1.398 177.658 176.300 -0.066 0.000 1.039 145 D CA 0.870 54.833 54.000 -0.062 0.000 0.866 145 D CB -0.207 40.558 40.800 -0.059 0.000 0.913 145 D HN 0.854 nan 8.370 nan 0.000 0.523 146 A N 0.957 123.730 122.820 -0.078 0.000 2.511 146 A HA 0.455 4.777 4.320 0.003 0.000 0.242 146 A C 0.739 178.274 177.584 -0.083 0.000 1.069 146 A CA 0.070 52.051 52.037 -0.094 0.000 0.763 146 A CB 0.239 19.172 19.000 -0.112 0.000 1.001 146 A HN 0.180 nan 8.150 nan 0.000 0.498 147 S N 0.450 116.094 115.700 -0.092 0.000 2.636 147 S HA 0.740 5.211 4.470 0.003 0.000 0.268 147 S C -0.591 173.959 174.600 -0.083 0.000 1.159 147 S CA -0.067 58.091 58.200 -0.071 0.000 0.815 147 S CB 1.033 64.206 63.200 -0.044 0.000 1.130 147 S HN 1.761 nan 8.310 nan 0.000 0.471 148 T N -0.061 114.465 114.554 -0.047 0.000 2.797 148 T HA 0.670 5.022 4.350 0.003 0.000 0.279 148 T C -0.613 174.094 174.700 0.011 0.000 0.991 148 T CA -0.550 61.536 62.100 -0.023 0.000 0.979 148 T CB 0.849 69.735 68.868 0.030 0.000 0.943 148 T HN 0.821 nan 8.240 nan 0.000 0.444 149 D N 1.520 121.935 120.400 0.024 0.000 2.411 149 D HA 0.228 4.870 4.640 0.003 0.000 0.251 149 D C 1.271 177.604 176.300 0.054 0.000 1.201 149 D CA -0.669 53.352 54.000 0.034 0.000 0.996 149 D CB 0.575 41.395 40.800 0.033 0.000 1.101 149 D HN 0.475 nan 8.370 nan 0.000 0.504 150 S N -1.244 114.485 115.700 0.048 0.000 2.561 150 S HA -0.061 4.410 4.470 0.003 0.000 0.225 150 S C 0.545 175.182 174.600 0.061 0.000 0.977 150 S CA 0.038 58.269 58.200 0.051 0.000 0.926 150 S CB -0.203 63.020 63.200 0.039 0.000 0.769 150 S HN 0.426 nan 8.310 nan 0.000 0.533 151 D N 1.476 121.918 120.400 0.070 0.000 2.340 151 D HA 0.253 4.894 4.640 0.003 0.000 0.220 151 D C 1.462 177.825 176.300 0.106 0.000 1.039 151 D CA 0.711 54.758 54.000 0.079 0.000 0.866 151 D CB -0.050 40.796 40.800 0.076 0.000 0.913 151 D HN 0.560 nan 8.370 nan 0.000 0.523 152 G N 0.880 109.755 108.800 0.126 0.000 2.143 152 G HA2 -0.263 3.699 3.960 0.003 0.000 0.249 152 G HA3 -0.263 3.699 3.960 0.003 0.000 0.249 152 G C 0.219 175.298 174.900 0.299 0.000 0.981 152 G CA -0.321 44.888 45.100 0.182 0.000 0.665 152 G HN 0.216 nan 8.290 nan 0.000 0.528 153 N N -0.323 118.517 118.700 0.234 0.000 2.508 153 N HA 0.596 5.337 4.740 0.003 0.000 0.285 153 N C -0.231 175.331 175.510 0.087 0.000 1.144 153 N CA -0.512 52.684 53.050 0.244 0.000 0.978 153 N CB 1.806 40.379 38.487 0.144 0.000 1.180 153 N HN 0.364 nan 8.380 nan 0.000 0.484 154 L N 1.614 122.738 121.223 -0.165 0.000 2.272 154 L HA 0.298 4.640 4.340 0.003 0.000 0.289 154 L C -0.654 176.073 176.870 -0.237 0.000 1.032 154 L CA -0.275 54.298 54.840 -0.445 0.000 0.810 154 L CB 0.812 42.139 42.059 -1.221 0.000 1.205 154 L HN 0.260 nan 8.230 nan 0.000 0.422 155 Q N 6.051 125.759 119.800 -0.154 0.000 2.421 155 Q HA 0.253 4.594 4.340 0.003 0.000 0.242 155 Q C 0.777 176.710 176.000 -0.112 0.000 1.024 155 Q CA -0.133 55.615 55.803 -0.092 0.000 0.891 155 Q CB 1.591 30.301 28.738 -0.048 0.000 1.222 155 Q HN 0.873 nan 8.270 nan 0.000 0.483 156 L N 0.897 122.048 121.223 -0.119 0.000 2.027 156 L HA -0.105 4.236 4.340 0.003 0.000 0.206 156 L C 1.274 178.089 176.870 -0.091 0.000 1.074 156 L CA 1.283 56.047 54.840 -0.127 0.000 0.745 156 L CB -0.242 41.732 42.059 -0.142 0.000 0.898 156 L HN 0.492 nan 8.230 nan 0.000 0.433 157 T N -2.744 111.772 114.554 -0.064 0.000 2.945 157 T HA 0.440 4.792 4.350 0.003 0.000 0.286 157 T C -0.097 174.580 174.700 -0.038 0.000 1.025 157 T CA -0.975 61.094 62.100 -0.051 0.000 1.039 157 T CB 2.078 70.922 68.868 -0.041 0.000 1.068 157 T HN -0.137 nan 8.240 nan 0.000 0.497 158 R N 0.603 121.080 120.500 -0.037 0.000 2.538 158 R HA 0.406 4.747 4.340 0.003 0.000 0.282 158 R C -1.213 175.077 176.300 -0.017 0.000 1.009 158 R CA -0.061 56.021 56.100 -0.029 0.000 1.063 158 R CB -0.589 29.691 30.300 -0.032 0.000 0.945 158 R HN 0.588 nan 8.270 nan 0.000 0.414 159 V N 3.656 123.563 119.914 -0.011 0.000 2.567 159 V HA 0.273 4.394 4.120 0.003 0.000 0.298 159 V C -0.825 175.269 176.094 -0.000 0.000 1.047 159 V CA -0.575 61.724 62.300 -0.001 0.000 0.880 159 V CB 2.173 34.001 31.823 0.007 0.000 1.009 159 V HN 0.810 nan 8.190 nan 0.000 0.429 160 S N 4.864 120.564 115.700 0.001 0.000 2.422 160 S HA 0.534 5.006 4.470 0.003 0.000 0.308 160 S C 0.476 175.080 174.600 0.006 0.000 1.097 160 S CA -0.312 57.889 58.200 0.001 0.000 1.099 160 S CB 0.400 63.599 63.200 -0.003 0.000 0.976 160 S HN 0.959 nan 8.310 nan 0.000 0.471 161 N N 2.945 121.650 118.700 0.008 0.000 1.742 161 N HA -0.220 4.522 4.740 0.003 0.000 0.162 161 N C 0.950 176.470 175.510 0.017 0.000 0.678 161 N CA 1.962 55.019 53.050 0.012 0.000 1.210 161 N CB -1.421 37.073 38.487 0.011 0.000 1.358 161 N HN 0.669 nan 8.380 nan 0.000 0.440 162 G N -0.979 107.832 108.800 0.019 0.000 3.337 162 G HA2 0.384 4.346 3.960 0.003 0.000 0.246 162 G HA3 0.384 4.346 3.960 0.003 0.000 0.246 162 G C -0.288 174.628 174.900 0.026 0.000 1.131 162 G CA 0.652 45.767 45.100 0.025 0.000 0.773 162 G HN 0.413 nan 8.290 nan 0.000 0.544 163 S N 1.663 117.375 115.700 0.020 0.000 2.449 163 S HA 0.592 5.063 4.470 0.003 0.000 0.310 163 S C -2.577 172.032 174.600 0.016 0.000 1.096 163 S CA -1.362 56.850 58.200 0.019 0.000 1.095 163 S CB 2.185 65.393 63.200 0.014 0.000 1.007 163 S HN 0.017 nan 8.310 nan 0.000 0.474 164 P HA 0.102 nan 4.420 nan 0.000 0.271 164 P C -0.650 176.653 177.300 0.005 0.000 1.216 164 P CA -0.247 62.862 63.100 0.016 0.000 0.776 164 P CB 0.541 32.258 31.700 0.029 0.000 0.881 165 Q N 0.948 120.745 119.800 -0.005 0.000 2.171 165 Q HA 0.371 4.712 4.340 0.003 0.000 0.217 165 Q C -0.323 175.662 176.000 -0.025 0.000 0.995 165 Q CA -0.632 55.161 55.803 -0.017 0.000 0.979 165 Q CB 0.917 29.641 28.738 -0.023 0.000 1.152 165 Q HN 0.404 nan 8.270 nan 0.000 0.525 166 S N 1.120 116.797 115.700 -0.038 0.000 2.638 166 S HA 0.254 4.725 4.470 0.003 0.000 0.298 166 S C -0.698 173.866 174.600 -0.060 0.000 1.111 166 S CA -0.553 57.614 58.200 -0.055 0.000 1.027 166 S CB 0.719 63.876 63.200 -0.072 0.000 1.064 166 S HN 0.774 nan 8.310 nan 0.000 0.525 167 N N 1.076 119.734 118.700 -0.071 0.000 2.714 167 N HA -0.154 4.588 4.740 0.003 0.000 0.252 167 N C -0.692 174.778 175.510 -0.066 0.000 1.014 167 N CA 0.614 53.621 53.050 -0.072 0.000 0.735 167 N CB -1.146 37.296 38.487 -0.075 0.000 0.924 167 N HN 0.381 nan 8.380 nan 0.000 0.540 168 S N -0.495 115.169 115.700 -0.060 0.000 2.525 168 S HA 0.713 5.185 4.470 0.003 0.000 0.290 168 S C -0.057 174.502 174.600 -0.069 0.000 1.152 168 S CA -0.526 57.637 58.200 -0.060 0.000 1.072 168 S CB 1.624 64.794 63.200 -0.049 0.000 1.027 168 S HN 0.090 nan 8.310 nan 0.000 0.500 169 V N 2.551 122.418 119.914 -0.079 0.000 2.841 169 V HA 0.916 5.038 4.120 0.003 0.000 0.310 169 V C 0.323 176.359 176.094 -0.096 0.000 1.090 169 V CA -0.457 61.786 62.300 -0.094 0.000 0.930 169 V CB 1.837 33.595 31.823 -0.109 0.000 1.014 169 V HN 1.036 nan 8.190 nan 0.000 0.425 170 G N 3.360 112.095 108.800 -0.107 0.000 2.732 170 G HA2 0.731 4.692 3.960 0.003 0.000 0.296 170 G HA3 0.731 4.692 3.960 0.003 0.000 0.296 170 G C -1.649 173.180 174.900 -0.117 0.000 1.448 170 G CA -0.849 44.188 45.100 -0.105 0.000 0.911 170 G HN 0.602 nan 8.290 nan 0.000 0.528 171 R N -0.251 120.188 120.500 -0.101 0.000 2.808 171 R HA 0.823 5.165 4.340 0.003 0.000 0.272 171 R C -0.973 175.287 176.300 -0.066 0.000 0.995 171 R CA -1.035 55.024 56.100 -0.068 0.000 0.917 171 R CB 2.607 32.894 30.300 -0.023 0.000 1.217 171 R HN 0.843 nan 8.270 nan 0.000 0.471 172 A N 2.375 125.146 122.820 -0.083 0.000 2.343 172 A HA 0.663 4.985 4.320 0.003 0.000 0.308 172 A C -1.183 176.389 177.584 -0.020 0.000 1.092 172 A CA -0.633 51.358 52.037 -0.076 0.000 0.751 172 A CB 0.796 19.705 19.000 -0.151 0.000 1.203 172 A HN 0.433 nan 8.150 nan 0.000 0.452 173 L N 1.469 122.714 121.223 0.036 0.000 2.333 173 L HA 0.465 4.807 4.340 0.003 0.000 0.269 173 L C -0.305 176.649 176.870 0.139 0.000 1.010 173 L CA -0.610 54.263 54.840 0.056 0.000 0.818 173 L CB 1.223 43.256 42.059 -0.044 0.000 1.306 173 L HN 0.685 nan 8.230 nan 0.000 0.430 174 Y N 0.301 120.618 120.300 0.028 0.000 2.359 174 Y HA 0.044 4.595 4.550 0.003 0.000 0.330 174 Y C 0.924 176.787 175.900 -0.061 0.000 1.143 174 Y CA -0.024 57.998 58.100 -0.130 0.000 1.318 174 Y CB 0.528 38.697 38.460 -0.486 0.000 1.234 174 Y HN 0.541 nan 8.280 nan 0.000 0.522 175 Y N 3.873 123.663 120.300 -0.851 0.000 2.128 175 Y HA -0.107 4.444 4.550 0.003 0.000 0.284 175 Y C 1.301 176.985 175.900 -0.360 0.000 1.154 175 Y CA 1.657 59.443 58.100 -0.523 0.000 1.149 175 Y CB -0.347 37.816 38.460 -0.494 0.000 0.976 175 Y HN 0.671 nan 8.280 nan 0.000 0.505 176 A N 1.189 123.850 122.820 -0.265 0.000 2.409 176 A HA 0.319 4.641 4.320 0.003 0.000 0.267 176 A C -2.359 175.323 177.584 0.163 0.000 1.127 176 A CA -1.438 50.627 52.037 0.048 0.000 0.795 176 A CB -0.419 18.704 19.000 0.204 0.000 1.061 176 A HN 0.122 nan 8.150 nan 0.000 0.502 177 P HA 0.228 nan 4.420 nan 0.000 0.269 177 P C -0.659 176.920 177.300 0.465 0.000 1.217 177 P CA -0.067 63.185 63.100 0.254 0.000 0.783 177 P CB 0.535 32.352 31.700 0.195 0.000 0.898 178 V N 1.728 121.919 119.914 0.463 0.000 2.555 178 V HA 0.192 4.314 4.120 0.003 0.000 0.302 178 V C 0.120 176.371 176.094 0.262 0.000 1.038 178 V CA -0.481 62.064 62.300 0.408 0.000 0.887 178 V CB 1.193 33.208 31.823 0.319 0.000 0.991 178 V HN 0.566 nan 8.190 nan 0.000 0.434 179 H N 3.569 122.525 119.070 -0.189 0.000 2.969 179 H HA 0.297 4.854 4.556 0.003 0.000 0.269 179 H C 0.704 175.888 175.328 -0.240 0.000 1.223 179 H CA -0.407 55.190 56.048 -0.753 0.000 1.400 179 H CB 1.364 30.539 29.762 -0.978 0.000 1.500 179 H HN 0.630 nan 8.280 nan 0.000 0.486 180 V N 2.849 122.717 119.914 -0.076 0.000 3.621 180 V HA 0.221 4.342 4.120 0.003 0.000 0.285 180 V C 0.250 176.472 176.094 0.214 0.000 1.346 180 V CA -0.219 62.146 62.300 0.107 0.000 1.104 180 V CB -0.079 31.859 31.823 0.191 0.000 0.913 180 V HN 0.637 nan 8.190 nan 0.000 0.432 181 W N -0.099 121.006 121.300 -0.325 0.000 3.363 181 W HA 0.544 5.206 4.660 0.003 0.000 0.306 181 W C -2.438 173.832 176.519 -0.415 0.000 1.253 181 W CA -0.489 56.687 57.345 -0.282 0.000 1.195 181 W CB 1.989 31.395 29.460 -0.090 0.000 1.366 181 W HN 0.109 nan 8.180 nan 0.000 0.551 182 D N 2.316 122.052 120.400 -1.106 0.000 2.661 182 D HA 0.149 4.790 4.640 0.003 0.000 0.228 182 D C 0.703 176.506 176.300 -0.828 0.000 1.210 182 D CA -0.298 53.283 54.000 -0.697 0.000 0.826 182 D CB 2.391 42.878 40.800 -0.523 0.000 1.542 182 D HN 0.502 nan 8.370 nan 0.000 0.447 183 K N -0.351 119.850 120.400 -0.332 0.000 2.147 183 K HA -0.109 4.213 4.320 0.003 0.000 0.205 183 K C 1.453 177.926 176.600 -0.211 0.000 1.049 183 K CA 1.592 57.770 56.287 -0.181 0.000 0.936 183 K CB -0.206 32.275 32.500 -0.032 0.000 0.722 183 K HN 0.194 nan 8.250 nan 0.000 0.446 184 S N 0.141 115.699 115.700 -0.236 0.000 2.631 184 S HA 0.284 4.755 4.470 0.003 0.000 0.217 184 S C 0.727 175.154 174.600 -0.288 0.000 0.958 184 S CA -0.444 57.641 58.200 -0.192 0.000 0.920 184 S CB -0.068 63.058 63.200 -0.123 0.000 0.776 184 S HN 0.371 nan 8.310 nan 0.000 0.517 185 A N 0.612 123.104 122.820 -0.547 0.000 2.363 185 A HA 0.651 4.973 4.320 0.003 0.000 0.270 185 A C 0.871 178.173 177.584 -0.471 0.000 1.121 185 A CA -0.553 51.063 52.037 -0.702 0.000 0.800 185 A CB 0.783 18.928 19.000 -1.425 0.000 1.052 185 A HN 0.279 nan 8.150 nan 0.000 0.493 186 V N 2.305 122.090 119.914 -0.215 0.000 3.151 186 V HA 0.109 4.231 4.120 0.003 0.000 0.241 186 V C 0.040 176.187 176.094 0.089 0.000 1.173 186 V CA 0.964 63.249 62.300 -0.024 0.000 1.154 186 V CB 0.664 32.467 31.823 -0.034 0.000 0.898 186 V HN 0.638 nan 8.190 nan 0.000 0.473 187 V N -0.198 119.753 119.914 0.062 0.000 2.808 187 V HA 0.882 5.004 4.120 0.003 0.000 0.308 187 V C -0.763 175.422 176.094 0.152 0.000 1.099 187 V CA -0.492 61.880 62.300 0.119 0.000 0.920 187 V CB 1.579 33.418 31.823 0.026 0.000 1.014 187 V HN 0.182 nan 8.190 nan 0.000 0.425 188 A N 2.736 125.709 122.820 0.255 0.000 2.359 188 A HA 0.970 5.291 4.320 0.003 0.000 0.303 188 A C -0.309 177.382 177.584 0.178 0.000 1.066 188 A CA -0.207 51.984 52.037 0.256 0.000 0.730 188 A CB 1.836 21.132 19.000 0.494 0.000 1.211 188 A HN 1.401 nan 8.150 nan 0.000 0.439 189 S N 1.023 116.804 115.700 0.135 0.000 2.569 189 S HA 0.932 5.403 4.470 0.003 0.000 0.280 189 S C -0.668 174.035 174.600 0.171 0.000 1.111 189 S CA -0.651 57.583 58.200 0.056 0.000 0.887 189 S CB 1.410 64.567 63.200 -0.072 0.000 1.095 189 S HN 1.683 nan 8.310 nan 0.000 0.476 190 F N -0.904 119.101 119.950 0.092 0.000 2.613 190 F HA 0.913 5.442 4.527 0.003 0.000 0.314 190 F C -1.663 174.098 175.800 -0.063 0.000 1.075 190 F CA -0.956 57.020 58.000 -0.041 0.000 0.945 190 F CB 1.214 40.275 39.000 0.101 0.000 1.310 190 F HN 0.542 nan 8.300 nan 0.000 0.467 191 D N 1.009 121.411 120.400 0.004 0.000 2.964 191 D HA 0.663 5.305 4.640 0.003 0.000 0.234 191 D C -1.424 174.868 176.300 -0.014 0.000 1.223 191 D CA -0.390 53.597 54.000 -0.022 0.000 0.889 191 D CB 2.182 42.924 40.800 -0.098 0.000 1.609 191 D HN 0.962 nan 8.370 nan 0.000 0.523 192 A N 1.578 124.437 122.820 0.064 0.000 2.393 192 A HA 0.819 5.140 4.320 0.003 0.000 0.306 192 A C -0.737 176.913 177.584 0.110 0.000 1.050 192 A CA -0.596 51.480 52.037 0.065 0.000 0.724 192 A CB 1.652 20.537 19.000 -0.191 0.000 1.248 192 A HN 0.389 nan 8.150 nan 0.000 0.424 193 T N 2.321 117.005 114.554 0.217 0.000 2.848 193 T HA 0.699 5.051 4.350 0.003 0.000 0.285 193 T C -0.907 174.032 174.700 0.399 0.000 0.995 193 T CA -0.113 62.086 62.100 0.164 0.000 0.970 193 T CB 0.583 69.557 68.868 0.176 0.000 0.976 193 T HN 0.827 nan 8.240 nan 0.000 0.441 194 F N -0.239 119.799 119.950 0.148 0.000 2.599 194 F HA 0.837 5.365 4.527 0.002 0.000 0.311 194 F C -0.191 175.703 175.800 0.158 0.000 1.076 194 F CA -1.200 56.939 58.000 0.231 0.000 0.937 194 F CB 1.133 40.253 39.000 0.200 0.000 1.282 194 F HN 0.496 nan 8.300 nan 0.000 0.460 195 T N 0.670 115.406 114.554 0.303 0.000 2.829 195 T HA 0.793 5.145 4.350 0.003 0.000 0.280 195 T C -0.996 173.875 174.700 0.286 0.000 0.999 195 T CA -0.537 61.627 62.100 0.107 0.000 0.983 195 T CB 1.257 70.131 68.868 0.009 0.000 0.968 195 T HN 0.863 nan 8.240 nan 0.000 0.446 196 F N 1.419 121.451 119.950 0.137 0.000 2.603 196 F HA 0.875 5.403 4.527 0.003 0.000 0.317 196 F C -1.606 174.288 175.800 0.156 0.000 1.066 196 F CA -1.962 56.154 58.000 0.194 0.000 0.941 196 F CB 1.492 40.651 39.000 0.264 0.000 1.291 196 F HN 0.570 nan 8.300 nan 0.000 0.472 197 L N 3.530 124.961 121.223 0.346 0.000 2.427 197 L HA 0.579 4.921 4.340 0.003 0.000 0.264 197 L C -1.470 175.588 176.870 0.313 0.000 0.989 197 L CA -0.778 54.216 54.840 0.257 0.000 0.865 197 L CB 0.972 43.123 42.059 0.154 0.000 1.209 197 L HN 0.679 nan 8.230 nan 0.000 0.430 198 I N 4.771 125.583 120.570 0.403 0.000 2.321 198 I HA 0.457 4.628 4.170 0.003 0.000 0.291 198 I C -0.104 176.138 176.117 0.208 0.000 0.998 198 I CA -0.293 61.189 61.300 0.303 0.000 1.227 198 I CB 1.194 39.408 38.000 0.358 0.000 1.368 198 I HN 0.554 nan 8.210 nan 0.000 0.466 199 K N 4.128 124.613 120.400 0.143 0.000 2.508 199 K HA 0.745 5.067 4.320 0.003 0.000 0.260 199 K C -1.373 175.273 176.600 0.077 0.000 0.949 199 K CA -0.545 55.801 56.287 0.099 0.000 0.834 199 K CB 2.195 34.748 32.500 0.088 0.000 1.365 199 K HN 0.523 nan 8.250 nan 0.000 0.437 200 S N 0.251 115.985 115.700 0.058 0.000 2.556 200 S HA 0.146 4.618 4.470 0.003 0.000 0.280 200 S C 0.537 175.160 174.600 0.038 0.000 1.141 200 S CA -0.082 58.148 58.200 0.051 0.000 0.883 200 S CB 1.115 64.349 63.200 0.057 0.000 1.103 200 S HN 0.784 nan 8.310 nan 0.000 0.453 201 T N 0.410 114.985 114.554 0.036 0.000 2.821 201 T HA 0.047 4.399 4.350 0.003 0.000 0.267 201 T C 0.346 175.063 174.700 0.028 0.000 1.046 201 T CA 1.063 63.180 62.100 0.029 0.000 1.139 201 T CB -0.478 68.406 68.868 0.027 0.000 0.871 201 T HN 0.548 nan 8.240 nan 0.000 0.454 202 D N 1.172 121.595 120.400 0.039 0.000 2.264 202 D HA 0.327 4.969 4.640 0.003 0.000 0.249 202 D C 1.134 177.447 176.300 0.023 0.000 1.070 202 D CA -0.111 53.914 54.000 0.041 0.000 0.912 202 D CB 1.783 42.629 40.800 0.077 0.000 1.193 202 D HN 0.171 nan 8.370 nan 0.000 0.427 203 S N 1.416 117.116 115.700 0.001 0.000 2.353 203 S HA -0.186 4.286 4.470 0.003 0.000 0.222 203 S C 0.215 174.782 174.600 -0.054 0.000 1.035 203 S CA 1.112 59.296 58.200 -0.027 0.000 1.025 203 S CB -0.125 63.054 63.200 -0.036 0.000 0.902 203 S HN 0.434 nan 8.310 nan 0.000 0.440 204 D N 1.069 121.402 120.400 -0.112 0.000 2.317 204 D HA 0.461 5.103 4.640 0.003 0.000 0.252 204 D C -0.041 176.192 176.300 -0.113 0.000 1.174 204 D CA 0.057 53.926 54.000 -0.218 0.000 0.866 204 D CB 0.788 41.267 40.800 -0.535 0.000 1.127 204 D HN 0.488 nan 8.370 nan 0.000 0.467 205 I N -0.723 119.852 120.570 0.009 0.000 2.957 205 I HA 0.948 5.119 4.170 0.003 0.000 0.310 205 I C -0.706 175.506 176.117 0.159 0.000 1.063 205 I CA -1.144 60.215 61.300 0.097 0.000 1.033 205 I CB 2.282 40.327 38.000 0.076 0.000 1.230 205 I HN 0.362 nan 8.210 nan 0.000 0.447 206 A N 2.324 125.220 122.820 0.128 0.000 2.586 206 A HA 0.425 4.747 4.320 0.003 0.000 0.291 206 A C -0.818 176.802 177.584 0.061 0.000 1.062 206 A CA -0.504 51.594 52.037 0.101 0.000 0.666 206 A CB 1.496 20.479 19.000 -0.028 0.000 1.281 206 A HN 0.835 nan 8.150 nan 0.000 0.421 207 D N -0.447 119.982 120.400 0.048 0.000 2.454 207 D HA 0.411 5.053 4.640 0.003 0.000 0.219 207 D C 0.749 177.101 176.300 0.085 0.000 1.081 207 D CA 1.599 55.643 54.000 0.073 0.000 0.867 207 D CB 1.338 42.157 40.800 0.033 0.000 1.054 207 D HN 1.375 nan 8.370 nan 0.000 0.500 208 G N 0.527 109.363 108.800 0.059 0.000 2.361 208 G HA2 0.123 4.085 3.960 0.003 0.000 0.331 208 G HA3 0.123 4.085 3.960 0.003 0.000 0.331 208 G C -1.642 173.256 174.900 -0.004 0.000 1.324 208 G CA -0.900 44.232 45.100 0.054 0.000 0.984 208 G HN 0.026 nan 8.290 nan 0.000 0.586 209 I N 0.582 121.131 120.570 -0.036 0.000 2.530 209 I HA 0.723 4.895 4.170 0.003 0.000 0.297 209 I C 0.488 176.554 176.117 -0.085 0.000 1.011 209 I CA -0.871 60.374 61.300 -0.092 0.000 1.107 209 I CB 2.117 40.042 38.000 -0.126 0.000 1.285 209 I HN 1.002 nan 8.210 nan 0.000 0.436 210 A N 5.108 127.867 122.820 -0.101 0.000 2.393 210 A HA 0.677 4.998 4.320 0.003 0.000 0.306 210 A C -1.348 176.224 177.584 -0.021 0.000 1.050 210 A CA -0.407 51.620 52.037 -0.016 0.000 0.724 210 A CB 1.166 20.159 19.000 -0.011 0.000 1.248 210 A HN 0.568 nan 8.150 nan 0.000 0.424 211 F N 3.472 123.398 119.950 -0.041 0.000 2.408 211 F HA 0.720 5.249 4.527 0.003 0.000 0.344 211 F C -0.780 175.089 175.800 0.115 0.000 1.112 211 F CA -1.071 56.899 58.000 -0.050 0.000 1.096 211 F CB 0.676 39.737 39.000 0.103 0.000 1.129 211 F HN 0.565 nan 8.300 nan 0.000 0.486 212 F N 5.649 125.019 119.950 -0.966 0.000 2.613 212 F HA 0.785 5.313 4.527 0.003 0.000 0.314 212 F C -1.953 173.387 175.800 -0.766 0.000 1.075 212 F CA -1.719 55.883 58.000 -0.662 0.000 0.945 212 F CB 1.187 39.948 39.000 -0.398 0.000 1.310 212 F HN 0.243 nan 8.300 nan 0.000 0.467 213 I N 2.602 122.958 120.570 -0.356 0.000 2.436 213 I HA 0.759 4.930 4.170 0.003 0.000 0.289 213 I C -0.478 175.605 176.117 -0.056 0.000 1.010 213 I CA -0.925 60.179 61.300 -0.326 0.000 1.098 213 I CB 1.492 39.342 38.000 -0.251 0.000 1.266 213 I HN 1.013 nan 8.210 nan 0.000 0.434 214 A N 5.891 128.690 122.820 -0.036 0.000 2.485 214 A HA 0.618 4.939 4.320 0.003 0.000 0.292 214 A C -0.622 176.982 177.584 0.034 0.000 1.147 214 A CA -0.892 51.179 52.037 0.056 0.000 0.750 214 A CB 1.282 20.384 19.000 0.170 0.000 1.331 214 A HN 0.776 nan 8.150 nan 0.000 0.419 215 N N 0.249 118.974 118.700 0.042 0.000 2.416 215 N HA -0.011 4.731 4.740 0.003 0.000 0.246 215 N C 1.091 176.624 175.510 0.038 0.000 1.260 215 N CA 0.699 53.781 53.050 0.053 0.000 0.897 215 N CB 0.335 38.849 38.487 0.046 0.000 1.110 215 N HN 0.772 nan 8.380 nan 0.000 0.439 216 T N -2.026 112.557 114.554 0.048 0.000 2.759 216 T HA -0.245 4.107 4.350 0.003 0.000 0.269 216 T C 0.959 175.642 174.700 -0.028 0.000 1.042 216 T CA 1.607 63.715 62.100 0.014 0.000 1.140 216 T CB -0.439 68.436 68.868 0.013 0.000 0.864 216 T HN 0.725 nan 8.240 nan 0.000 0.455 217 D N 1.332 121.718 120.400 -0.024 0.000 2.349 217 D HA 0.083 4.724 4.640 0.003 0.000 0.224 217 D C 0.860 177.139 176.300 -0.035 0.000 1.029 217 D CA 0.021 53.997 54.000 -0.040 0.000 0.879 217 D CB -0.544 40.235 40.800 -0.034 0.000 0.906 217 D HN 0.450 nan 8.370 nan 0.000 0.528 218 S N 0.435 116.124 115.700 -0.018 0.000 2.593 218 S HA 0.174 4.646 4.470 0.003 0.000 0.300 218 S C 0.270 174.849 174.600 -0.035 0.000 1.267 218 S CA -0.124 58.064 58.200 -0.021 0.000 1.065 218 S CB 0.125 63.337 63.200 0.019 0.000 0.807 218 S HN 0.434 nan 8.310 nan 0.000 0.499 219 S N 4.353 120.015 115.700 -0.062 0.000 2.740 219 S HA 0.593 5.064 4.470 0.003 0.000 0.300 219 S C -0.406 174.124 174.600 -0.117 0.000 1.147 219 S CA -1.102 57.053 58.200 -0.075 0.000 0.871 219 S CB 0.440 63.605 63.200 -0.060 0.000 1.173 219 S HN 0.695 nan 8.310 nan 0.000 0.510 220 I N 2.809 123.305 120.570 -0.124 0.000 2.664 220 I HA 0.182 4.354 4.170 0.003 0.000 0.284 220 I C -2.102 173.947 176.117 -0.113 0.000 1.154 220 I CA -1.179 60.029 61.300 -0.153 0.000 1.402 220 I CB -0.120 37.795 38.000 -0.141 0.000 1.395 220 I HN 0.448 nan 8.210 nan 0.000 0.545 221 P HA 0.097 nan 4.420 nan 0.000 0.274 221 P C -0.649 176.641 177.300 -0.017 0.000 1.231 221 P CA -0.336 62.734 63.100 -0.049 0.000 0.790 221 P CB 0.394 32.060 31.700 -0.057 0.000 0.951 222 H N 0.863 119.902 119.070 -0.051 0.000 2.964 222 H HA 0.304 4.862 4.556 0.003 0.000 0.328 222 H C 1.507 176.815 175.328 -0.034 0.000 1.030 222 H CA 1.983 58.007 56.048 -0.040 0.000 1.445 222 H CB -0.338 29.406 29.762 -0.031 0.000 1.449 222 H HN 0.786 nan 8.280 nan 0.000 0.581 223 G N 3.194 111.915 108.800 -0.133 0.000 2.221 223 G HA2 -0.321 3.641 3.960 0.003 0.000 0.265 223 G HA3 -0.321 3.641 3.960 0.003 0.000 0.265 223 G C 0.720 175.601 174.900 -0.031 0.000 1.041 223 G CA 0.769 45.841 45.100 -0.046 0.000 0.807 223 G HN 0.838 nan 8.290 nan 0.000 0.502 224 S N -0.844 114.819 115.700 -0.062 0.000 2.582 224 S HA 0.567 5.039 4.470 0.003 0.000 0.234 224 S C 1.419 175.980 174.600 -0.064 0.000 0.961 224 S CA 0.613 58.784 58.200 -0.049 0.000 0.953 224 S CB 0.752 63.903 63.200 -0.081 0.000 0.800 224 S HN 1.460 nan 8.310 nan 0.000 0.471 225 G N 0.779 109.536 108.800 -0.071 0.000 2.631 225 G HA2 0.446 4.408 3.960 0.003 0.000 0.271 225 G HA3 0.446 4.408 3.960 0.003 0.000 0.271 225 G C 1.040 175.911 174.900 -0.048 0.000 1.302 225 G CA -0.106 44.951 45.100 -0.071 0.000 1.002 225 G HN 1.025 nan 8.290 nan 0.000 0.519 226 G N 0.655 109.424 108.800 -0.051 0.000 2.692 226 G HA2 -0.451 3.511 3.960 0.003 0.000 0.339 226 G HA3 -0.451 3.511 3.960 0.003 0.000 0.339 226 G C 1.675 176.571 174.900 -0.006 0.000 1.226 226 G CA 2.010 47.086 45.100 -0.040 0.000 0.979 226 G HN 1.283 nan 8.290 nan 0.000 0.549 227 R N 1.243 121.754 120.500 0.017 0.000 2.235 227 R HA 0.188 4.529 4.340 0.003 0.000 0.213 227 R C 2.344 178.682 176.300 0.063 0.000 1.059 227 R CA 1.683 57.820 56.100 0.062 0.000 0.997 227 R CB -0.351 30.002 30.300 0.089 0.000 0.884 227 R HN 0.554 nan 8.270 nan 0.000 0.462 228 L N 1.211 122.462 121.223 0.046 0.000 2.591 228 L HA 0.179 4.521 4.340 0.003 0.000 0.228 228 L C 0.731 177.632 176.870 0.050 0.000 1.133 228 L CA -0.004 54.886 54.840 0.083 0.000 0.880 228 L CB -0.264 41.844 42.059 0.082 0.000 1.033 228 L HN 0.142 nan 8.230 nan 0.000 0.450 229 L N 0.443 121.663 121.223 -0.005 0.000 4.179 229 L HA -0.287 4.054 4.340 0.003 0.000 0.418 229 L C 1.114 177.889 176.870 -0.158 0.000 1.168 229 L CA 0.429 55.233 54.840 -0.061 0.000 0.972 229 L CB -2.450 39.588 42.059 -0.035 0.000 2.005 229 L HN 0.563 nan 8.230 nan 0.000 0.935 230 G N -0.901 107.802 108.800 -0.161 0.000 2.198 230 G HA2 -0.309 3.653 3.960 0.003 0.000 0.260 230 G HA3 -0.309 3.653 3.960 0.003 0.000 0.260 230 G C 0.589 175.249 174.900 -0.399 0.000 1.025 230 G CA 0.547 45.503 45.100 -0.239 0.000 0.769 230 G HN 0.452 nan 8.290 nan 0.000 0.507 231 L N -2.667 118.305 121.223 -0.418 0.000 2.600 231 L HA 0.485 4.826 4.340 0.003 0.000 0.213 231 L C 0.615 176.950 176.870 -0.892 0.000 1.045 231 L CA 0.241 54.615 54.840 -0.776 0.000 0.863 231 L CB 0.298 41.852 42.059 -0.841 0.000 1.189 231 L HN 0.144 nan 8.230 nan 0.000 0.484 232 F N -0.080 119.786 119.950 -0.139 0.000 2.563 232 F HA 0.406 4.934 4.527 0.003 0.000 0.316 232 F C -1.760 174.001 175.800 -0.065 0.000 1.076 232 F CA -1.942 56.005 58.000 -0.089 0.000 0.921 232 F CB 0.859 39.819 39.000 -0.066 0.000 1.209 232 F HN -0.283 nan 8.300 nan 0.000 0.462 233 P HA 0.030 nan 4.420 nan 0.000 0.235 233 P C -0.776 176.571 177.300 0.078 0.000 1.177 233 P CA 0.937 64.084 63.100 0.079 0.000 0.785 233 P CB 0.200 31.939 31.700 0.065 0.000 0.885 234 D N -2.517 117.938 120.400 0.093 0.000 2.677 234 D HA 0.468 5.110 4.640 0.003 0.000 0.298 234 D C -0.184 176.122 176.300 0.011 0.000 1.250 234 D CA -0.960 53.067 54.000 0.045 0.000 0.888 234 D CB 0.103 40.918 40.800 0.024 0.000 1.397 234 D HN -0.195 nan 8.370 nan 0.000 0.461 235 A N -0.128 122.679 122.820 -0.021 0.000 2.379 235 A HA 0.204 4.526 4.320 0.003 0.000 0.236 235 A C 0.420 177.944 177.584 -0.100 0.000 1.272 235 A CA -0.329 51.670 52.037 -0.062 0.000 0.886 235 A CB -0.889 18.091 19.000 -0.032 0.000 0.962 235 A HN 0.425 nan 8.150 nan 0.000 0.504 236 N N 0.000 118.646 118.700 -0.090 0.000 1.763 236 N HA 0.000 4.742 4.740 0.003 0.000 0.220 236 N CA 0.000 52.992 53.050 -0.096 0.000 0.885 236 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 236 N HN 0.000 nan 8.380 nan 0.000 0.667