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 2dp9_1_A DATA FIRST_RESID -2 DATA SEQUENCE MDYMERPKLG LIVREPYASL IVDGRKVWEI RRRKTRHRGP LGIVSGGRLI DATA SEQUENCE GQADLVGVEG PFSVEELLAH QEKHLAEEAF LRAYAKDEPL YAWVLENAFR DATA SEQUENCE YEKPLHVPRR PGRVMFVDLS EVRW 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 -2 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 175.823 176.300 -0.794 0.000 1.140 -2 M CA 0.000 54.648 55.300 -1.086 0.000 0.988 -2 M CB 0.000 32.196 32.600 -0.673 0.000 1.302 -1 D N 1.118 121.157 120.400 -0.602 0.000 2.956 -1 D HA -0.226 4.415 4.640 0.002 0.000 0.240 -1 D C -1.447 174.857 176.300 0.006 0.000 1.141 -1 D CA 1.160 55.030 54.000 -0.216 0.000 0.820 -1 D CB -0.518 40.218 40.800 -0.107 0.000 0.988 -1 D HN 0.657 nan 8.370 nan 0.000 0.417 0 Y N 0.164 120.447 120.300 -0.028 0.000 2.419 0 Y HA 0.342 4.893 4.550 0.002 0.000 0.328 0 Y C 1.595 177.530 175.900 0.057 0.000 1.162 0 Y CA -1.281 56.843 58.100 0.039 0.000 1.174 0 Y CB 1.622 40.157 38.460 0.124 0.000 1.228 0 Y HN 0.152 nan 8.280 nan 0.000 0.473 1 M N 0.617 120.344 119.600 0.211 0.000 2.552 1 M HA 0.029 4.510 4.480 0.002 0.000 0.264 1 M C -0.173 176.193 176.300 0.110 0.000 1.159 1 M CA 0.562 55.935 55.300 0.121 0.000 1.176 1 M CB 0.445 33.088 32.600 0.073 0.000 1.327 1 M HN 0.695 nan 8.290 nan 0.000 0.481 2 E N 1.727 121.992 120.200 0.108 0.000 2.349 2 E HA 0.346 4.697 4.350 0.002 0.000 0.265 2 E C -0.851 175.836 176.600 0.145 0.000 1.064 2 E CA -0.363 56.090 56.400 0.088 0.000 0.886 2 E CB 0.503 30.227 29.700 0.039 0.000 1.036 2 E HN 0.090 nan 8.360 nan 0.000 0.413 3 R N 1.614 122.183 120.500 0.115 0.000 2.807 3 R HA 0.515 4.856 4.340 0.002 0.000 0.276 3 R C -2.274 174.102 176.300 0.128 0.000 0.979 3 R CA -2.322 53.859 56.100 0.136 0.000 0.928 3 R CB 0.654 30.995 30.300 0.069 0.000 1.191 3 R HN 0.657 nan 8.270 nan 0.000 0.471 4 P HA 0.201 nan 4.420 nan 0.000 0.271 4 P C -0.303 177.068 177.300 0.118 0.000 1.218 4 P CA -0.226 62.961 63.100 0.145 0.000 0.780 4 P CB 1.157 32.954 31.700 0.162 0.000 0.901 5 K N 0.852 121.324 120.400 0.121 0.000 2.314 5 K HA 0.175 4.496 4.320 0.002 0.000 0.198 5 K C 0.620 177.296 176.600 0.126 0.000 1.045 5 K CA 0.496 56.852 56.287 0.115 0.000 0.988 5 K CB 0.078 32.645 32.500 0.112 0.000 0.783 5 K HN 0.419 nan 8.250 nan 0.000 0.484 6 L N -0.101 121.190 121.223 0.114 0.000 2.354 6 L HA 0.512 4.853 4.340 0.002 0.000 0.269 6 L C 0.045 176.939 176.870 0.041 0.000 1.005 6 L CA -1.094 53.791 54.840 0.076 0.000 0.819 6 L CB 2.077 44.142 42.059 0.010 0.000 1.311 6 L HN -0.051 nan 8.230 nan 0.000 0.423 7 G N 1.276 110.093 108.800 0.029 0.000 2.569 7 G HA2 0.690 4.651 3.960 0.002 0.000 0.300 7 G HA3 0.690 4.651 3.960 0.002 0.000 0.300 7 G C -2.098 172.815 174.900 0.022 0.000 1.269 7 G CA -0.490 44.626 45.100 0.027 0.000 0.959 7 G HN 0.343 nan 8.290 nan 0.000 0.478 8 L N 0.707 121.950 121.223 0.034 0.000 2.362 8 L HA 0.630 4.971 4.340 0.002 0.000 0.275 8 L C -0.455 176.427 176.870 0.020 0.000 0.998 8 L CA -0.789 54.079 54.840 0.047 0.000 0.820 8 L CB 1.640 43.759 42.059 0.100 0.000 1.270 8 L HN 0.457 nan 8.230 nan 0.000 0.415 9 I N 5.660 126.235 120.570 0.008 0.000 2.436 9 I HA 0.290 4.461 4.170 0.002 0.000 0.289 9 I C -0.653 175.458 176.117 -0.010 0.000 1.083 9 I CA -0.190 61.108 61.300 -0.004 0.000 1.372 9 I CB 0.867 38.862 38.000 -0.009 0.000 1.408 9 I HN 0.304 nan 8.210 nan 0.000 0.516 10 V N 7.060 126.973 119.914 -0.001 0.000 2.588 10 V HA 0.455 4.576 4.120 0.002 0.000 0.304 10 V C 0.170 176.285 176.094 0.035 0.000 1.042 10 V CA -0.999 61.308 62.300 0.011 0.000 0.877 10 V CB 1.918 33.754 31.823 0.022 0.000 0.996 10 V HN 0.599 nan 8.190 nan 0.000 0.425 11 R N 2.259 122.799 120.500 0.067 0.000 2.531 11 R HA 0.399 4.740 4.340 0.002 0.000 0.273 11 R C 0.006 176.331 176.300 0.041 0.000 1.070 11 R CA -0.573 55.561 56.100 0.056 0.000 1.112 11 R CB 0.832 31.170 30.300 0.063 0.000 1.049 11 R HN 0.635 nan 8.270 nan 0.000 0.508 12 E N 2.905 123.082 120.200 -0.038 0.000 2.374 12 E HA 0.087 4.438 4.350 0.002 0.000 0.260 12 E C -1.356 175.082 176.600 -0.270 0.000 1.101 12 E CA -1.515 54.819 56.400 -0.110 0.000 0.907 12 E CB 0.560 30.212 29.700 -0.080 0.000 1.014 12 E HN 0.359 nan 8.360 nan 0.000 0.427 13 P HA -0.019 nan 4.420 nan 0.000 0.249 13 P C 0.730 177.893 177.300 -0.228 0.000 1.229 13 P CA 0.654 63.579 63.100 -0.292 0.000 0.788 13 P CB 0.079 31.615 31.700 -0.273 0.000 1.072 14 Y N 1.308 121.604 120.300 -0.006 0.000 2.165 14 Y HA -0.179 4.372 4.550 0.003 0.000 0.286 14 Y C 2.860 178.749 175.900 -0.018 0.000 1.155 14 Y CA 0.848 58.941 58.100 -0.012 0.000 1.164 14 Y CB -1.323 37.118 38.460 -0.032 0.000 0.978 14 Y HN -0.015 nan 8.280 nan 0.000 0.513 15 A N -0.189 122.693 122.820 0.104 0.000 1.883 15 A HA -0.231 4.090 4.320 0.002 0.000 0.217 15 A C 2.408 179.998 177.584 0.010 0.000 1.186 15 A CA 2.252 54.314 52.037 0.042 0.000 0.624 15 A CB -1.108 17.899 19.000 0.012 0.000 0.822 15 A HN 0.397 nan 8.150 nan 0.000 0.444 16 S N -0.273 115.424 115.700 -0.005 0.000 2.368 16 S HA -0.063 4.408 4.470 0.002 0.000 0.224 16 S C 1.819 176.419 174.600 -0.001 0.000 1.029 16 S CA 1.357 59.548 58.200 -0.016 0.000 0.988 16 S CB -0.468 62.717 63.200 -0.026 0.000 0.838 16 S HN 0.494 nan 8.310 nan 0.000 0.462 17 L N 0.912 122.146 121.223 0.019 0.000 2.079 17 L HA -0.136 4.205 4.340 0.002 0.000 0.210 17 L C 2.141 179.037 176.870 0.044 0.000 1.081 17 L CA 1.104 55.965 54.840 0.036 0.000 0.752 17 L CB -0.611 41.490 42.059 0.071 0.000 0.896 17 L HN 0.321 nan 8.230 nan 0.000 0.433 18 I N -0.251 120.350 120.570 0.052 0.000 2.110 18 I HA -0.226 3.945 4.170 0.002 0.000 0.236 18 I C 2.487 178.612 176.117 0.014 0.000 1.068 18 I CA 1.510 62.839 61.300 0.048 0.000 1.333 18 I CB -0.370 37.661 38.000 0.052 0.000 1.054 18 I HN 0.155 nan 8.210 nan 0.000 0.402 19 V N -1.856 118.041 119.914 -0.029 0.000 2.867 19 V HA -0.181 3.940 4.120 0.002 0.000 0.260 19 V C 1.311 177.388 176.094 -0.029 0.000 1.099 19 V CA 1.769 64.021 62.300 -0.079 0.000 1.122 19 V CB -0.791 30.932 31.823 -0.166 0.000 0.708 19 V HN 0.332 nan 8.190 nan 0.000 0.490 20 D N 0.971 121.368 120.400 -0.005 0.000 2.340 20 D HA 0.246 4.887 4.640 0.002 0.000 0.220 20 D C 1.830 178.145 176.300 0.026 0.000 1.039 20 D CA 1.005 55.012 54.000 0.012 0.000 0.866 20 D CB 0.365 41.168 40.800 0.005 0.000 0.913 20 D HN 0.749 nan 8.370 nan 0.000 0.523 21 G N 1.466 110.286 108.800 0.034 0.000 2.143 21 G HA2 -0.357 3.604 3.960 0.002 0.000 0.248 21 G HA3 -0.357 3.604 3.960 0.002 0.000 0.248 21 G C 1.197 176.116 174.900 0.032 0.000 0.991 21 G CA 0.037 45.163 45.100 0.044 0.000 0.689 21 G HN 0.329 nan 8.290 nan 0.000 0.522 22 R N -0.303 120.212 120.500 0.026 0.000 2.265 22 R HA 0.136 4.477 4.340 0.002 0.000 0.194 22 R C 1.031 177.341 176.300 0.016 0.000 0.931 22 R CA 0.681 56.789 56.100 0.013 0.000 1.032 22 R CB 0.423 30.728 30.300 0.007 0.000 0.980 22 R HN 0.370 nan 8.270 nan 0.000 0.497 23 K N 1.549 121.976 120.400 0.045 0.000 2.559 23 K HA 0.128 4.449 4.320 0.002 0.000 0.249 23 K C 0.665 177.327 176.600 0.103 0.000 0.958 23 K CA -0.185 56.143 56.287 0.068 0.000 0.901 23 K CB 1.692 34.254 32.500 0.103 0.000 1.124 23 K HN -0.118 nan 8.250 nan 0.000 0.437 24 V N 0.757 120.733 119.914 0.104 0.000 3.590 24 V HA 0.353 4.474 4.120 0.002 0.000 0.265 24 V C -0.248 176.085 176.094 0.398 0.000 1.239 24 V CA -0.285 62.124 62.300 0.183 0.000 1.117 24 V CB -0.362 31.530 31.823 0.116 0.000 0.818 24 V HN 0.553 nan 8.190 nan 0.000 0.451 25 W N 1.631 122.973 121.300 0.070 0.000 2.471 25 W HA 0.734 5.395 4.660 0.001 0.000 0.318 25 W C -0.409 176.137 176.519 0.044 0.000 1.034 25 W CA -1.401 55.990 57.345 0.077 0.000 1.224 25 W CB 1.536 31.033 29.460 0.061 0.000 1.335 25 W HN 0.087 nan 8.180 nan 0.000 0.452 26 E N 3.568 123.884 120.200 0.193 0.000 2.113 26 E HA 0.400 4.750 4.350 0.002 0.000 0.273 26 E C -0.811 175.673 176.600 -0.192 0.000 0.924 26 E CA -0.451 55.940 56.400 -0.015 0.000 0.764 26 E CB 0.609 30.303 29.700 -0.010 0.000 1.104 26 E HN 0.166 nan 8.360 nan 0.000 0.406 27 I N 5.325 125.738 120.570 -0.262 0.000 2.416 27 I HA 0.378 4.549 4.170 0.002 0.000 0.288 27 I C 0.436 176.352 176.117 -0.335 0.000 1.051 27 I CA -0.223 60.907 61.300 -0.283 0.000 1.375 27 I CB 0.042 37.868 38.000 -0.289 0.000 1.407 27 I HN 0.496 nan 8.210 nan 0.000 0.516 28 R N 5.108 125.461 120.500 -0.245 0.000 2.774 28 R HA 0.425 4.766 4.340 0.002 0.000 0.272 28 R C 0.646 177.021 176.300 0.124 0.000 1.000 28 R CA -0.858 55.137 56.100 -0.174 0.000 0.906 28 R CB 1.735 31.614 30.300 -0.702 0.000 1.227 28 R HN 0.481 nan 8.270 nan 0.000 0.468 29 R N 0.530 121.103 120.500 0.122 0.000 2.276 29 R HA 0.100 4.441 4.340 0.002 0.000 0.203 29 R C 0.323 176.796 176.300 0.289 0.000 1.017 29 R CA 0.962 57.140 56.100 0.130 0.000 1.010 29 R CB 0.255 30.537 30.300 -0.030 0.000 0.900 29 R HN 0.241 nan 8.270 nan 0.000 0.469 30 R N -0.226 120.426 120.500 0.254 0.000 2.799 30 R HA 0.351 4.691 4.340 0.002 0.000 0.270 30 R C -0.731 175.586 176.300 0.027 0.000 1.010 30 R CA -0.898 55.248 56.100 0.077 0.000 0.916 30 R CB 1.805 32.143 30.300 0.064 0.000 1.228 30 R HN -0.132 nan 8.270 nan 0.000 0.469 31 K N 0.258 120.418 120.400 -0.401 0.000 2.127 31 K HA 0.417 4.738 4.320 0.002 0.000 0.240 31 K C -0.207 176.287 176.600 -0.176 0.000 1.024 31 K CA -0.314 55.791 56.287 -0.304 0.000 0.918 31 K CB 1.330 33.529 32.500 -0.502 0.000 1.108 31 K HN 0.428 nan 8.250 nan 0.000 0.485 32 T N -0.541 113.788 114.554 -0.376 0.000 2.932 32 T HA 0.284 4.635 4.350 0.002 0.000 0.318 32 T C -0.367 174.134 174.700 -0.331 0.000 1.265 32 T CA -0.688 61.184 62.100 -0.380 0.000 1.036 32 T CB 1.260 69.714 68.868 -0.690 0.000 1.209 32 T HN 0.567 nan 8.240 nan 0.000 0.484 33 R N 0.916 121.303 120.500 -0.187 0.000 2.362 33 R HA 0.134 4.475 4.340 0.002 0.000 0.227 33 R C 0.731 176.958 176.300 -0.121 0.000 0.905 33 R CA -0.383 55.634 56.100 -0.138 0.000 1.067 33 R CB 0.022 30.279 30.300 -0.071 0.000 1.078 33 R HN 0.603 nan 8.270 nan 0.000 0.516 34 H N 1.903 120.843 119.070 -0.217 0.000 2.928 34 H HA 0.081 4.638 4.556 0.002 0.000 0.338 34 H C -0.487 174.742 175.328 -0.165 0.000 1.047 34 H CA 0.786 56.735 56.048 -0.165 0.000 1.435 34 H CB 0.563 30.226 29.762 -0.164 0.000 1.428 34 H HN -0.143 nan 8.280 nan 0.000 0.590 35 R N 2.549 122.654 120.500 -0.658 0.000 2.725 35 R HA 0.468 4.809 4.340 0.002 0.000 0.277 35 R C -0.075 175.931 176.300 -0.491 0.000 0.987 35 R CA -0.091 55.765 56.100 -0.407 0.000 0.901 35 R CB 1.933 32.097 30.300 -0.226 0.000 1.207 35 R HN 1.053 nan 8.270 nan 0.000 0.463 36 G N 2.127 110.803 108.800 -0.207 0.000 2.483 36 G HA2 -0.137 3.824 3.960 0.002 0.000 0.521 36 G HA3 -0.137 3.824 3.960 0.002 0.000 0.521 36 G C -2.887 172.050 174.900 0.062 0.000 1.278 36 G CA -1.109 43.934 45.100 -0.096 0.000 0.965 36 G HN 0.425 nan 8.290 nan 0.000 0.504 37 P HA 0.425 nan 4.420 nan 0.000 0.267 37 P C -0.633 176.819 177.300 0.254 0.000 1.200 37 P CA 0.329 63.537 63.100 0.180 0.000 0.772 37 P CB 1.296 33.096 31.700 0.167 0.000 0.855 38 L N 2.324 123.664 121.223 0.195 0.000 2.528 38 L HA 0.545 4.886 4.340 0.002 0.000 0.267 38 L C -0.080 176.841 176.870 0.086 0.000 0.961 38 L CA -0.280 54.646 54.840 0.144 0.000 0.866 38 L CB 1.635 43.784 42.059 0.150 0.000 1.248 38 L HN 0.515 nan 8.230 nan 0.000 0.404 39 G N 5.113 113.958 108.800 0.076 0.000 2.483 39 G HA2 0.448 4.409 3.960 0.002 0.000 0.248 39 G HA3 0.448 4.409 3.960 0.002 0.000 0.248 39 G C -0.415 174.495 174.900 0.016 0.000 1.248 39 G CA -0.434 44.698 45.100 0.053 0.000 0.838 39 G HN 0.464 nan 8.290 nan 0.000 0.566 40 I N 2.449 122.997 120.570 -0.037 0.000 2.330 40 I HA 0.173 4.344 4.170 0.002 0.000 0.286 40 I C -0.016 176.087 176.117 -0.024 0.000 1.025 40 I CA -0.636 60.644 61.300 -0.034 0.000 1.197 40 I CB 1.050 39.007 38.000 -0.073 0.000 1.358 40 I HN -0.007 nan 8.210 nan 0.000 0.467 41 V N 5.607 125.518 119.914 -0.005 0.000 2.370 41 V HA 0.414 4.535 4.120 0.002 0.000 0.279 41 V C 0.359 176.449 176.094 -0.007 0.000 1.029 41 V CA -0.226 62.071 62.300 -0.005 0.000 0.870 41 V CB 1.537 33.355 31.823 -0.009 0.000 0.984 41 V HN 0.808 nan 8.190 nan 0.000 0.451 42 S N 3.435 119.131 115.700 -0.006 0.000 2.557 42 S HA 0.640 5.111 4.470 0.002 0.000 0.291 42 S C 0.614 175.213 174.600 -0.002 0.000 1.116 42 S CA 0.279 58.476 58.200 -0.005 0.000 0.992 42 S CB 1.333 64.529 63.200 -0.006 0.000 1.028 42 S HN 1.752 nan 8.310 nan 0.000 0.484 43 G N 2.741 111.539 108.800 -0.003 0.000 2.305 43 G HA2 -0.046 3.915 3.960 0.002 0.000 0.287 43 G HA3 -0.046 3.915 3.960 0.002 0.000 0.287 43 G C 1.213 176.118 174.900 0.007 0.000 1.036 43 G CA 0.755 45.856 45.100 0.002 0.000 0.887 43 G HN 2.188 nan 8.290 nan 0.000 0.505 44 G N -1.902 106.892 108.800 -0.009 0.000 2.155 44 G HA2 -0.229 3.732 3.960 0.002 0.000 0.257 44 G HA3 -0.229 3.732 3.960 0.002 0.000 0.257 44 G C 0.328 175.207 174.900 -0.036 0.000 0.983 44 G CA 0.970 46.053 45.100 -0.029 0.000 0.676 44 G HN 1.090 nan 8.290 nan 0.000 0.528 45 R N -0.924 119.574 120.500 -0.004 0.000 2.686 45 R HA 0.557 4.898 4.340 0.002 0.000 0.283 45 R C -0.770 175.545 176.300 0.025 0.000 0.978 45 R CA -1.207 54.906 56.100 0.022 0.000 0.897 45 R CB 1.629 31.962 30.300 0.055 0.000 1.192 45 R HN 0.306 nan 8.270 nan 0.000 0.457 46 L N 4.945 126.200 121.223 0.054 0.000 2.295 46 L HA 0.281 4.622 4.340 0.002 0.000 0.288 46 L C 1.094 178.055 176.870 0.151 0.000 1.079 46 L CA 0.264 55.163 54.840 0.098 0.000 0.830 46 L CB 0.072 42.215 42.059 0.140 0.000 1.200 46 L HN 0.790 nan 8.230 nan 0.000 0.438 47 I N 1.732 122.322 120.570 0.033 0.000 3.427 47 I HA 0.578 4.749 4.170 0.002 0.000 0.288 47 I C 0.820 176.745 176.117 -0.321 0.000 1.249 47 I CA 0.499 61.782 61.300 -0.029 0.000 1.421 47 I CB -0.130 37.841 38.000 -0.048 0.000 1.086 47 I HN 0.614 nan 8.210 nan 0.000 0.448 48 G N 1.308 109.720 108.800 -0.646 0.000 2.364 48 G HA2 0.468 4.429 3.960 0.002 0.000 0.286 48 G HA3 0.468 4.429 3.960 0.002 0.000 0.286 48 G C -1.870 172.435 174.900 -0.992 0.000 1.241 48 G CA -0.071 44.167 45.100 -1.437 0.000 0.887 48 G HN 0.526 nan 8.290 nan 0.000 0.484 49 Q N -1.742 117.540 119.800 -0.863 0.000 2.738 49 Q HA 0.770 5.111 4.340 0.002 0.000 0.301 49 Q C -1.160 174.699 176.000 -0.235 0.000 0.901 49 Q CA -0.639 54.929 55.803 -0.391 0.000 0.756 49 Q CB 1.628 30.232 28.738 -0.225 0.000 1.463 49 Q HN 2.164 nan 8.270 nan 0.000 0.432 50 A N 0.640 123.448 122.820 -0.020 0.000 2.609 50 A HA 0.645 4.966 4.320 0.002 0.000 0.291 50 A C -1.897 175.774 177.584 0.145 0.000 1.096 50 A CA -0.751 51.337 52.037 0.084 0.000 0.684 50 A CB 1.805 20.856 19.000 0.084 0.000 1.282 50 A HN 0.671 nan 8.150 nan 0.000 0.412 51 D N 1.125 121.625 120.400 0.166 0.000 2.232 51 D HA 0.439 5.080 4.640 0.002 0.000 0.242 51 D C -0.749 175.633 176.300 0.136 0.000 1.093 51 D CA 0.010 54.100 54.000 0.149 0.000 0.845 51 D CB 1.724 42.606 40.800 0.136 0.000 1.124 51 D HN 0.319 nan 8.370 nan 0.000 0.467 52 L N 4.032 125.333 121.223 0.131 0.000 2.283 52 L HA 0.147 4.488 4.340 0.002 0.000 0.287 52 L C 0.713 177.605 176.870 0.036 0.000 1.073 52 L CA -0.072 54.834 54.840 0.110 0.000 0.822 52 L CB 0.871 43.011 42.059 0.134 0.000 1.186 52 L HN 0.309 nan 8.230 nan 0.000 0.436 53 V N 2.229 122.172 119.914 0.049 0.000 3.578 53 V HA 0.811 4.932 4.120 0.002 0.000 0.290 53 V C 0.602 176.700 176.094 0.006 0.000 1.376 53 V CA 0.542 62.856 62.300 0.023 0.000 1.083 53 V CB -0.298 31.557 31.823 0.052 0.000 0.911 53 V HN 0.850 nan 8.190 nan 0.000 0.433 54 G N -0.838 107.961 108.800 -0.001 0.000 2.368 54 G HA2 0.530 4.491 3.960 0.002 0.000 0.293 54 G HA3 0.530 4.491 3.960 0.002 0.000 0.293 54 G C -1.941 172.935 174.900 -0.040 0.000 1.467 54 G CA -0.072 45.016 45.100 -0.020 0.000 0.804 54 G HN 0.422 nan 8.290 nan 0.000 0.535 55 V N 0.897 120.780 119.914 -0.052 0.000 2.577 55 V HA 0.600 4.721 4.120 0.002 0.000 0.303 55 V C -0.876 175.221 176.094 0.005 0.000 1.042 55 V CA -0.917 61.365 62.300 -0.030 0.000 0.872 55 V CB 1.753 33.516 31.823 -0.100 0.000 0.998 55 V HN 0.716 nan 8.190 nan 0.000 0.423 56 E N 2.240 122.440 120.200 -0.000 0.000 2.212 56 E HA 0.858 5.209 4.350 0.002 0.000 0.270 56 E C 0.331 176.972 176.600 0.068 0.000 0.956 56 E CA 0.130 56.523 56.400 -0.011 0.000 0.825 56 E CB 2.251 31.904 29.700 -0.078 0.000 1.167 56 E HN 1.073 nan 8.360 nan 0.000 0.400 57 G N 2.009 110.603 108.800 -0.342 0.000 2.347 57 G HA2 0.001 3.962 3.960 0.002 0.000 0.341 57 G HA3 0.001 3.962 3.960 0.002 0.000 0.341 57 G C -2.764 171.967 174.900 -0.282 0.000 1.287 57 G CA -0.942 43.809 45.100 -0.583 0.000 0.984 57 G HN 0.440 nan 8.290 nan 0.000 0.526 58 P HA 0.642 nan 4.420 nan 0.000 0.274 58 P C -1.082 175.878 177.300 -0.567 0.000 1.231 58 P CA -0.019 62.682 63.100 -0.665 0.000 0.790 58 P CB 0.638 32.020 31.700 -0.530 0.000 0.951 59 F N -0.122 119.641 119.950 -0.311 0.000 2.556 59 F HA 0.390 4.918 4.527 0.002 0.000 0.327 59 F C 1.175 176.903 175.800 -0.120 0.000 1.059 59 F CA -0.366 57.550 58.000 -0.139 0.000 0.953 59 F CB 1.768 40.720 39.000 -0.081 0.000 1.227 59 F HN 0.293 nan 8.300 nan 0.000 0.478 60 S N -0.265 115.537 115.700 0.171 0.000 2.690 60 S HA 0.460 4.931 4.470 0.002 0.000 0.291 60 S C 0.532 175.195 174.600 0.105 0.000 1.138 60 S CA -0.767 57.484 58.200 0.084 0.000 1.013 60 S CB 1.507 64.744 63.200 0.063 0.000 1.053 60 S HN 0.382 nan 8.310 nan 0.000 0.539 61 V N 1.472 121.422 119.914 0.059 0.000 2.332 61 V HA -0.161 3.959 4.120 0.002 0.000 0.248 61 V C 2.536 178.669 176.094 0.064 0.000 1.055 61 V CA 2.338 64.666 62.300 0.046 0.000 1.038 61 V CB -1.360 30.486 31.823 0.038 0.000 0.651 61 V HN 0.871 nan 8.190 nan 0.000 0.450 62 E N 0.437 120.678 120.200 0.069 0.000 2.085 62 E HA -0.228 4.123 4.350 0.002 0.000 0.194 62 E C 2.159 178.822 176.600 0.104 0.000 0.994 62 E CA 1.589 58.032 56.400 0.071 0.000 0.801 62 E CB -0.361 29.374 29.700 0.058 0.000 0.743 62 E HN 0.711 nan 8.360 nan 0.000 0.453 63 E N 0.100 120.398 120.200 0.162 0.000 2.150 63 E HA -0.118 4.233 4.350 0.002 0.000 0.193 63 E C 2.041 178.829 176.600 0.314 0.000 0.985 63 E CA 0.594 57.157 56.400 0.271 0.000 0.814 63 E CB -0.104 29.841 29.700 0.409 0.000 0.752 63 E HN 0.237 nan 8.360 nan 0.000 0.466 64 L N 0.575 121.913 121.223 0.191 0.000 2.109 64 L HA -0.110 4.231 4.340 0.002 0.000 0.207 64 L C 2.247 179.276 176.870 0.265 0.000 1.086 64 L CA 0.585 55.496 54.840 0.119 0.000 0.760 64 L CB -0.181 41.785 42.059 -0.156 0.000 0.910 64 L HN 0.179 nan 8.230 nan 0.000 0.437 65 L N -0.250 121.068 121.223 0.159 0.000 2.353 65 L HA -0.163 4.178 4.340 0.002 0.000 0.220 65 L C 2.457 179.346 176.870 0.031 0.000 1.133 65 L CA 0.685 55.602 54.840 0.129 0.000 0.798 65 L CB -0.655 41.445 42.059 0.068 0.000 0.922 65 L HN 0.234 nan 8.230 nan 0.000 0.445 66 A N -1.795 121.003 122.820 -0.036 0.000 2.238 66 A HA -0.053 4.268 4.320 0.002 0.000 0.208 66 A C 1.021 178.285 177.584 -0.533 0.000 1.177 66 A CA 0.538 52.420 52.037 -0.259 0.000 0.804 66 A CB -0.316 18.506 19.000 -0.297 0.000 0.823 66 A HN 0.443 nan 8.150 nan 0.000 0.482 67 H N -1.575 117.493 119.070 -0.002 0.000 2.676 67 H HA 0.152 4.708 4.556 0.001 0.000 0.238 67 H C 1.125 176.238 175.328 -0.358 0.000 1.276 67 H CA 0.036 55.969 56.048 -0.193 0.000 0.983 67 H CB 0.313 29.887 29.762 -0.313 0.000 2.000 67 H HN 0.498 nan 8.280 nan 0.000 0.584 68 Q N 1.993 121.638 119.800 -0.257 0.000 2.112 68 Q HA -0.189 4.152 4.340 0.002 0.000 0.206 68 Q C 2.174 177.862 176.000 -0.520 0.000 0.987 68 Q CA 2.147 57.663 55.803 -0.478 0.000 0.858 68 Q CB 0.266 28.882 28.738 -0.203 0.000 0.905 68 Q HN 0.515 nan 8.270 nan 0.000 0.420 69 E N 0.258 120.263 120.200 -0.326 0.000 2.268 69 E HA -0.195 4.156 4.350 0.002 0.000 0.195 69 E C 1.272 177.699 176.600 -0.289 0.000 0.995 69 E CA 1.309 57.557 56.400 -0.254 0.000 0.836 69 E CB -0.195 29.398 29.700 -0.179 0.000 0.763 69 E HN 0.476 nan 8.360 nan 0.000 0.491 70 K N -0.126 120.025 120.400 -0.416 0.000 2.137 70 K HA -0.049 4.272 4.320 0.002 0.000 0.202 70 K C 1.920 178.424 176.600 -0.161 0.000 1.052 70 K CA 1.434 57.457 56.287 -0.440 0.000 0.961 70 K CB -0.150 31.720 32.500 -1.049 0.000 0.741 70 K HN 0.465 nan 8.250 nan 0.000 0.452 71 H N -1.716 117.334 119.070 -0.032 0.000 2.855 71 H HA 0.307 4.864 4.556 0.001 0.000 0.259 71 H C 0.494 175.850 175.328 0.047 0.000 0.972 71 H CA -0.253 55.830 56.048 0.058 0.000 1.213 71 H CB -0.090 29.729 29.762 0.094 0.000 1.451 71 H HN -0.073 nan 8.280 nan 0.000 0.484 72 L N -0.140 120.971 121.223 -0.187 0.000 3.839 72 L HA -0.213 4.128 4.340 0.002 0.000 0.416 72 L C -0.101 176.887 176.870 0.197 0.000 1.195 72 L CA 0.279 55.109 54.840 -0.016 0.000 0.946 72 L CB -2.042 40.038 42.059 0.035 0.000 1.891 72 L HN 0.615 nan 8.230 nan 0.000 0.963 73 A N -0.025 123.037 122.820 0.402 0.000 2.292 73 A HA 0.602 4.923 4.320 0.002 0.000 0.319 73 A C 0.665 178.373 177.584 0.205 0.000 1.206 73 A CA -0.497 51.741 52.037 0.336 0.000 0.835 73 A CB 0.749 19.852 19.000 0.172 0.000 1.164 73 A HN 0.193 nan 8.150 nan 0.000 0.505 74 E N 1.308 121.560 120.200 0.087 0.000 2.414 74 E HA -0.053 4.298 4.350 0.002 0.000 0.263 74 E C 1.006 177.600 176.600 -0.010 0.000 1.000 74 E CA 0.160 56.515 56.400 -0.074 0.000 0.914 74 E CB 0.930 30.383 29.700 -0.412 0.000 0.948 74 E HN 0.893 nan 8.360 nan 0.000 0.444 75 E N 3.299 123.497 120.200 -0.003 0.000 2.097 75 E HA -0.280 4.071 4.350 0.002 0.000 0.196 75 E C 1.621 178.249 176.600 0.048 0.000 1.000 75 E CA 1.435 57.853 56.400 0.031 0.000 0.804 75 E CB 0.091 29.802 29.700 0.019 0.000 0.740 75 E HN 0.582 nan 8.360 nan 0.000 0.454 76 A N 0.708 123.532 122.820 0.006 0.000 1.892 76 A HA -0.186 4.135 4.320 0.002 0.000 0.218 76 A C 2.082 179.830 177.584 0.275 0.000 1.188 76 A CA 1.560 53.645 52.037 0.081 0.000 0.631 76 A CB -1.069 17.934 19.000 0.005 0.000 0.822 76 A HN 0.469 nan 8.150 nan 0.000 0.447 77 F N -0.583 119.399 119.950 0.054 0.000 2.206 77 F HA -0.080 4.446 4.527 -0.002 0.000 0.298 77 F C 2.221 178.058 175.800 0.061 0.000 1.090 77 F CA 0.317 58.354 58.000 0.061 0.000 1.323 77 F CB -0.215 38.828 39.000 0.072 0.000 1.028 77 F HN 0.147 nan 8.300 nan 0.000 0.492 78 L N 0.162 121.520 121.223 0.226 0.000 1.989 78 L HA -0.245 4.096 4.340 0.002 0.000 0.211 78 L C 2.613 179.577 176.870 0.158 0.000 1.071 78 L CA 1.531 56.453 54.840 0.137 0.000 0.749 78 L CB -0.588 41.498 42.059 0.046 0.000 0.890 78 L HN 0.070 nan 8.230 nan 0.000 0.431 79 R N -0.255 120.320 120.500 0.125 0.000 2.073 79 R HA -0.150 4.191 4.340 0.002 0.000 0.234 79 R C 2.334 178.695 176.300 0.102 0.000 1.134 79 R CA 1.387 57.544 56.100 0.094 0.000 0.952 79 R CB -0.555 29.790 30.300 0.075 0.000 0.850 79 R HN 0.362 nan 8.270 nan 0.000 0.433 80 A N 0.147 123.050 122.820 0.139 0.000 2.019 80 A HA -0.194 4.127 4.320 0.002 0.000 0.219 80 A C 1.858 179.515 177.584 0.121 0.000 1.164 80 A CA 1.037 53.144 52.037 0.116 0.000 0.644 80 A CB -0.447 18.633 19.000 0.133 0.000 0.805 80 A HN 0.432 nan 8.150 nan 0.000 0.449 81 Y N 0.039 120.344 120.300 0.008 0.000 2.177 81 Y HA 0.184 4.734 4.550 0.001 0.000 0.291 81 Y C 2.654 178.539 175.900 -0.025 0.000 1.117 81 Y CA 0.955 59.040 58.100 -0.024 0.000 1.114 81 Y CB -0.731 37.707 38.460 -0.036 0.000 1.017 81 Y HN 0.246 nan 8.280 nan 0.000 0.505 82 A N 0.428 123.249 122.820 0.003 0.000 1.978 82 A HA -0.171 4.150 4.320 0.002 0.000 0.220 82 A C 1.047 178.566 177.584 -0.109 0.000 1.170 82 A CA 1.659 53.635 52.037 -0.101 0.000 0.636 82 A CB -0.507 18.495 19.000 0.004 0.000 0.810 82 A HN 0.435 nan 8.150 nan 0.000 0.448 83 K N -1.008 119.358 120.400 -0.056 0.000 3.150 83 K HA -0.228 4.093 4.320 0.002 0.000 0.267 83 K C 0.024 176.603 176.600 -0.036 0.000 1.028 83 K CA 1.170 57.429 56.287 -0.046 0.000 0.753 83 K CB -2.186 30.269 32.500 -0.075 0.000 1.288 83 K HN 0.824 nan 8.250 nan 0.000 0.473 84 D N -0.677 119.711 120.400 -0.019 0.000 2.945 84 D HA -0.185 4.456 4.640 0.002 0.000 0.225 84 D C -0.596 175.690 176.300 -0.024 0.000 1.158 84 D CA 2.072 56.064 54.000 -0.014 0.000 0.805 84 D CB -0.130 40.664 40.800 -0.010 0.000 1.098 84 D HN 0.694 nan 8.370 nan 0.000 0.426 85 E N -0.658 119.519 120.200 -0.038 0.000 2.336 85 E HA 0.572 4.923 4.350 0.002 0.000 0.267 85 E C -2.470 174.098 176.600 -0.054 0.000 0.906 85 E CA -2.167 54.206 56.400 -0.045 0.000 0.781 85 E CB 1.335 31.001 29.700 -0.056 0.000 1.261 85 E HN -0.019 nan 8.360 nan 0.000 0.436 86 P HA 0.050 nan 4.420 nan 0.000 0.267 86 P C -0.924 176.275 177.300 -0.167 0.000 1.200 86 P CA 0.387 63.405 63.100 -0.136 0.000 0.772 86 P CB 0.477 32.069 31.700 -0.179 0.000 0.855 87 L N 2.218 123.314 121.223 -0.211 0.000 2.333 87 L HA 0.545 4.886 4.340 0.002 0.000 0.263 87 L C -0.661 176.062 176.870 -0.245 0.000 1.014 87 L CA -0.903 53.866 54.840 -0.118 0.000 0.820 87 L CB 1.451 43.513 42.059 0.005 0.000 1.352 87 L HN 0.357 nan 8.230 nan 0.000 0.421 88 Y N -0.067 120.323 120.300 0.149 0.000 2.570 88 Y HA 0.718 5.269 4.550 0.001 0.000 0.345 88 Y C -0.005 175.943 175.900 0.080 0.000 1.014 88 Y CA -0.924 57.300 58.100 0.208 0.000 1.063 88 Y CB 2.157 40.752 38.460 0.225 0.000 1.272 88 Y HN 0.497 nan 8.280 nan 0.000 0.477 89 A N 1.293 124.233 122.820 0.200 0.000 2.311 89 A HA 0.548 4.869 4.320 0.002 0.000 0.306 89 A C -1.958 175.652 177.584 0.043 0.000 1.189 89 A CA -0.623 51.318 52.037 -0.160 0.000 0.791 89 A CB 0.186 18.603 19.000 -0.971 0.000 1.172 89 A HN 0.624 nan 8.150 nan 0.000 0.481 90 W N 2.802 124.028 121.300 -0.123 0.000 2.388 90 W HA 0.430 5.092 4.660 0.003 0.000 0.308 90 W C -0.173 176.327 176.519 -0.033 0.000 1.263 90 W CA -0.917 56.395 57.345 -0.054 0.000 1.286 90 W CB 0.625 30.089 29.460 0.008 0.000 1.294 90 W HN 0.382 nan 8.180 nan 0.000 0.493 91 V N 6.546 126.558 119.914 0.164 0.000 2.455 91 V HA 0.263 4.384 4.120 0.002 0.000 0.273 91 V C 0.339 176.570 176.094 0.228 0.000 1.045 91 V CA -0.540 61.894 62.300 0.224 0.000 0.976 91 V CB -0.111 31.827 31.823 0.191 0.000 0.993 91 V HN 0.279 nan 8.190 nan 0.000 0.475 92 L N 5.451 126.830 121.223 0.260 0.000 2.333 92 L HA 0.847 5.188 4.340 0.002 0.000 0.269 92 L C -0.096 176.879 176.870 0.176 0.000 1.010 92 L CA -0.548 54.414 54.840 0.203 0.000 0.818 92 L CB 2.006 44.184 42.059 0.198 0.000 1.306 92 L HN 0.844 nan 8.230 nan 0.000 0.430 93 E N 0.105 120.397 120.200 0.154 0.000 2.445 93 E HA 0.367 4.718 4.350 0.002 0.000 0.279 93 E C -1.001 175.696 176.600 0.161 0.000 1.018 93 E CA -0.975 55.509 56.400 0.141 0.000 0.816 93 E CB 1.168 30.944 29.700 0.126 0.000 1.356 93 E HN 0.529 nan 8.360 nan 0.000 0.462 94 N N -1.212 117.587 118.700 0.164 0.000 2.735 94 N HA -0.205 4.536 4.740 0.002 0.000 0.248 94 N C -0.781 174.903 175.510 0.289 0.000 1.083 94 N CA 1.216 54.399 53.050 0.222 0.000 0.703 94 N CB -1.511 37.140 38.487 0.273 0.000 1.005 94 N HN 0.710 nan 8.380 nan 0.000 0.550 95 A N 0.226 123.169 122.820 0.205 0.000 2.354 95 A HA 0.657 4.978 4.320 0.002 0.000 0.269 95 A C 0.193 177.912 177.584 0.224 0.000 1.109 95 A CA -0.204 51.927 52.037 0.155 0.000 0.800 95 A CB 0.250 19.294 19.000 0.073 0.000 1.045 95 A HN 0.403 nan 8.150 nan 0.000 0.489 96 F N -0.162 119.748 119.950 -0.067 0.000 2.668 96 F HA 0.709 5.238 4.527 0.002 0.000 0.309 96 F C -0.652 175.033 175.800 -0.192 0.000 1.117 96 F CA -1.170 56.770 58.000 -0.101 0.000 0.951 96 F CB 1.429 40.370 39.000 -0.099 0.000 1.323 96 F HN 0.640 nan 8.300 nan 0.000 0.451 97 R N 2.205 122.682 120.500 -0.039 0.000 2.312 97 R HA 0.410 4.751 4.340 0.002 0.000 0.311 97 R C -1.409 174.893 176.300 0.004 0.000 1.004 97 R CA -0.559 55.437 56.100 -0.172 0.000 0.902 97 R CB 0.625 30.896 30.300 -0.048 0.000 1.073 97 R HN 0.753 nan 8.270 nan 0.000 0.457 98 Y N 3.083 123.385 120.300 0.003 0.000 2.480 98 Y HA -0.084 4.467 4.550 0.002 0.000 0.338 98 Y C 1.705 177.651 175.900 0.077 0.000 1.220 98 Y CA -0.395 57.752 58.100 0.078 0.000 1.430 98 Y CB 0.564 39.041 38.460 0.028 0.000 1.311 98 Y HN 0.685 nan 8.280 nan 0.000 0.575 99 E N 1.611 121.972 120.200 0.270 0.000 2.114 99 E HA -0.223 4.128 4.350 0.002 0.000 0.199 99 E C -0.405 176.269 176.600 0.123 0.000 1.008 99 E CA 1.531 58.022 56.400 0.151 0.000 0.810 99 E CB -0.106 29.662 29.700 0.114 0.000 0.739 99 E HN 0.549 nan 8.360 nan 0.000 0.456 100 K N 1.532 122.014 120.400 0.136 0.000 2.471 100 K HA 0.355 4.676 4.320 0.002 0.000 0.252 100 K C -2.642 174.039 176.600 0.134 0.000 0.938 100 K CA -2.361 53.988 56.287 0.103 0.000 0.796 100 K CB 2.631 35.170 32.500 0.065 0.000 1.161 100 K HN -0.025 nan 8.250 nan 0.000 0.425 101 P HA 0.058 nan 4.420 nan 0.000 0.268 101 P C -0.685 176.685 177.300 0.117 0.000 1.204 101 P CA -0.364 62.819 63.100 0.138 0.000 0.768 101 P CB 0.619 32.375 31.700 0.093 0.000 0.842 102 L N 2.821 124.120 121.223 0.127 0.000 2.343 102 L HA 0.322 4.663 4.340 0.002 0.000 0.275 102 L C 0.809 177.745 176.870 0.110 0.000 1.056 102 L CA -0.654 54.241 54.840 0.091 0.000 0.804 102 L CB -0.186 41.897 42.059 0.040 0.000 1.203 102 L HN 0.577 nan 8.230 nan 0.000 0.440 103 H N 0.970 120.053 119.070 0.022 0.000 2.610 103 H HA 0.463 5.020 4.556 0.001 0.000 0.336 103 H C -0.944 174.392 175.328 0.014 0.000 1.087 103 H CA -0.151 55.907 56.048 0.017 0.000 1.405 103 H CB 1.049 30.817 29.762 0.010 0.000 1.460 103 H HN 0.253 nan 8.280 nan 0.000 0.538 104 V N 8.200 127.745 119.914 -0.616 0.000 2.495 104 V HA 0.284 4.405 4.120 0.002 0.000 0.298 104 V C -2.007 173.722 176.094 -0.608 0.000 1.031 104 V CA -1.923 60.123 62.300 -0.423 0.000 0.871 104 V CB 1.616 33.309 31.823 -0.216 0.000 0.988 104 V HN 0.909 nan 8.190 nan 0.000 0.432 105 P HA -0.001 nan 4.420 nan 0.000 0.259 105 P C -0.337 176.884 177.300 -0.132 0.000 1.163 105 P CA 0.112 63.120 63.100 -0.154 0.000 0.760 105 P CB 0.486 32.142 31.700 -0.072 0.000 0.762 106 R N 3.213 123.687 120.500 -0.044 0.000 2.726 106 R HA 0.255 4.596 4.340 0.002 0.000 0.272 106 R C 1.108 177.397 176.300 -0.018 0.000 1.097 106 R CA -0.520 55.571 56.100 -0.015 0.000 1.198 106 R CB 0.269 30.602 30.300 0.055 0.000 1.114 106 R HN 0.523 nan 8.270 nan 0.000 0.550 107 R N 1.506 121.996 120.500 -0.017 0.000 2.641 107 R HA 0.094 4.435 4.340 0.002 0.000 0.269 107 R C -1.096 175.199 176.300 -0.008 0.000 1.074 107 R CA -0.973 55.116 56.100 -0.019 0.000 1.133 107 R CB 0.190 30.480 30.300 -0.017 0.000 1.029 107 R HN 0.478 nan 8.270 nan 0.000 0.488 108 P HA 0.079 nan 4.420 nan 0.000 0.261 108 P C 0.858 178.143 177.300 -0.026 0.000 1.268 108 P CA 0.284 63.373 63.100 -0.019 0.000 0.833 108 P CB 0.559 32.251 31.700 -0.013 0.000 1.231 109 G N 1.179 109.967 108.800 -0.021 0.000 2.448 109 G HA2 -0.215 3.746 3.960 0.002 0.000 0.219 109 G HA3 -0.215 3.746 3.960 0.002 0.000 0.219 109 G C 1.042 175.913 174.900 -0.048 0.000 1.127 109 G CA -0.245 44.839 45.100 -0.026 0.000 0.766 109 G HN 0.322 nan 8.290 nan 0.000 0.552 110 R N 0.729 121.194 120.500 -0.057 0.000 2.485 110 R HA 0.101 4.442 4.340 0.002 0.000 0.304 110 R C -0.593 175.631 176.300 -0.125 0.000 0.934 110 R CA -0.222 55.825 56.100 -0.088 0.000 1.102 110 R CB 0.153 30.402 30.300 -0.085 0.000 0.906 110 R HN -0.007 nan 8.270 nan 0.000 0.407 111 V N 7.232 127.039 119.914 -0.177 0.000 2.488 111 V HA 0.186 4.307 4.120 0.002 0.000 0.277 111 V C 0.482 176.329 176.094 -0.412 0.000 1.046 111 V CA 0.091 62.211 62.300 -0.301 0.000 0.986 111 V CB 1.327 32.925 31.823 -0.374 0.000 0.989 111 V HN 0.737 nan 8.190 nan 0.000 0.475 112 M N 5.358 124.718 119.600 -0.400 0.000 2.465 112 M HA 0.597 5.078 4.480 0.002 0.000 0.316 112 M C -1.120 174.981 176.300 -0.332 0.000 1.121 112 M CA -0.434 54.677 55.300 -0.315 0.000 0.934 112 M CB 1.903 34.427 32.600 -0.126 0.000 1.692 112 M HN 0.373 nan 8.290 nan 0.000 0.444 113 F N 0.697 120.654 119.950 0.010 0.000 2.522 113 F HA 0.609 5.137 4.527 0.002 0.000 0.324 113 F C 0.184 175.995 175.800 0.017 0.000 1.077 113 F CA -1.142 56.867 58.000 0.015 0.000 0.944 113 F CB 1.382 40.392 39.000 0.018 0.000 1.175 113 F HN 0.163 nan 8.300 nan 0.000 0.468 114 V N 1.696 121.753 119.914 0.238 0.000 2.530 114 V HA 0.107 4.228 4.120 0.002 0.000 0.282 114 V C -0.226 175.935 176.094 0.112 0.000 1.048 114 V CA -0.602 61.777 62.300 0.130 0.000 0.997 114 V CB 1.144 33.021 31.823 0.090 0.000 0.987 114 V HN 0.604 nan 8.190 nan 0.000 0.477 115 D N 4.260 124.713 120.400 0.087 0.000 2.338 115 D HA 0.177 4.818 4.640 0.002 0.000 0.255 115 D C 0.545 176.871 176.300 0.043 0.000 1.237 115 D CA 0.122 54.161 54.000 0.065 0.000 0.883 115 D CB 0.847 41.683 40.800 0.060 0.000 1.087 115 D HN 0.463 nan 8.370 nan 0.000 0.485 116 L N 2.908 124.166 121.223 0.059 0.000 2.667 116 L HA 0.044 4.385 4.340 0.002 0.000 0.232 116 L C 2.113 179.038 176.870 0.092 0.000 1.138 116 L CA -0.051 54.824 54.840 0.057 0.000 0.921 116 L CB -0.147 41.997 42.059 0.141 0.000 1.180 116 L HN 0.365 nan 8.230 nan 0.000 0.487 117 S N -0.609 115.133 115.700 0.071 0.000 2.440 117 S HA -0.130 4.341 4.470 0.002 0.000 0.238 117 S C 1.444 176.066 174.600 0.038 0.000 1.010 117 S CA 0.931 59.175 58.200 0.073 0.000 0.972 117 S CB -0.074 63.136 63.200 0.017 0.000 0.774 117 S HN 0.414 nan 8.310 nan 0.000 0.501 118 E N 0.821 121.003 120.200 -0.030 0.000 2.481 118 E HA 0.296 4.647 4.350 0.002 0.000 0.198 118 E C -0.101 176.410 176.600 -0.148 0.000 1.027 118 E CA -0.134 56.221 56.400 -0.075 0.000 0.900 118 E CB 0.585 30.230 29.700 -0.092 0.000 0.993 118 E HN 0.345 nan 8.360 nan 0.000 0.482 119 V N 3.149 122.911 119.914 -0.254 0.000 2.617 119 V HA -0.077 4.044 4.120 0.002 0.000 0.304 119 V C 0.942 176.652 176.094 -0.641 0.000 1.040 119 V CA 0.365 62.340 62.300 -0.541 0.000 1.149 119 V CB 0.340 31.595 31.823 -0.948 0.000 0.914 119 V HN 0.030 nan 8.190 nan 0.000 0.487 120 R N 4.834 125.065 120.500 -0.448 0.000 2.441 120 R HA 0.121 4.462 4.340 0.002 0.000 0.300 120 R C -0.408 175.730 176.300 -0.271 0.000 1.284 120 R CA 0.028 55.970 56.100 -0.262 0.000 1.069 120 R CB -0.112 30.100 30.300 -0.147 0.000 1.087 120 R HN 0.639 nan 8.270 nan 0.000 0.519 121 W N 0.000 121.289 121.300 -0.018 0.000 2.388 121 W HA 0.000 4.661 4.660 0.002 0.000 0.303 121 W CA 0.000 57.335 57.345 -0.016 0.000 1.226 121 W CB 0.000 29.449 29.460 -0.019 0.000 1.126 121 W HN 0.000 nan 8.180 nan 0.000 0.535