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 1oun_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPIWEQIGSS FIQHYYQLFD NDRTQLGAIY IDASCLTWEG QQFQGKAAIV DATA SEQUENCE EKLSSLPFQK IQHSITAQDH QPTPDSCIIS MVVGQLKADE DPIMGFHQMF DATA SEQUENCE LLKNINDAWV CTNDMFRLAL H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.416 176.600 -0.307 0.000 0.988 4 K CA 0.000 56.173 56.287 -0.190 0.000 0.838 4 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 5 P HA 0.088 nan 4.420 nan 0.000 0.269 5 P C 0.742 177.590 177.300 -0.753 0.000 1.215 5 P CA -0.291 62.309 63.100 -0.833 0.000 0.780 5 P CB 0.577 31.252 31.700 -1.710 0.000 0.898 6 I N 0.933 121.186 120.570 -0.529 0.000 2.194 6 I HA -0.263 3.907 4.170 0.001 0.000 0.246 6 I C 1.803 177.797 176.117 -0.206 0.000 1.093 6 I CA 1.608 62.765 61.300 -0.239 0.000 1.355 6 I CB -0.237 37.745 38.000 -0.031 0.000 1.046 6 I HN 0.543 nan 8.210 nan 0.000 0.413 7 W N 0.887 122.125 121.300 -0.103 0.000 2.402 7 W HA -0.068 4.592 4.660 0.001 0.000 0.286 7 W C 1.949 178.344 176.519 -0.207 0.000 1.221 7 W CA 0.912 58.159 57.345 -0.165 0.000 1.257 7 W CB -0.967 28.438 29.460 -0.093 0.000 1.120 7 W HN 0.032 nan 8.180 nan 0.000 0.551 8 E N 0.744 120.674 120.200 -0.450 0.000 2.107 8 E HA -0.211 4.139 4.350 0.001 0.000 0.191 8 E C 2.227 178.630 176.600 -0.329 0.000 0.982 8 E CA 1.550 57.764 56.400 -0.310 0.000 0.809 8 E CB -0.312 29.229 29.700 -0.265 0.000 0.756 8 E HN 0.532 nan 8.360 nan 0.000 0.459 9 Q N 0.408 120.036 119.800 -0.286 0.000 2.061 9 Q HA -0.169 4.172 4.340 0.001 0.000 0.204 9 Q C 2.288 178.159 176.000 -0.215 0.000 0.984 9 Q CA 1.217 56.895 55.803 -0.209 0.000 0.846 9 Q CB -0.147 28.490 28.738 -0.167 0.000 0.902 9 Q HN 0.329 nan 8.270 nan 0.000 0.421 10 I N 0.379 120.786 120.570 -0.272 0.000 2.202 10 I HA -0.196 3.974 4.170 0.001 0.000 0.242 10 I C 2.403 178.337 176.117 -0.305 0.000 1.091 10 I CA 1.182 62.278 61.300 -0.341 0.000 1.368 10 I CB -0.701 36.919 38.000 -0.633 0.000 1.058 10 I HN 0.278 nan 8.210 nan 0.000 0.410 11 G N 0.378 108.923 108.800 -0.425 0.000 2.446 11 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 11 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 11 G C 1.745 176.452 174.900 -0.322 0.000 1.168 11 G CA 1.111 45.907 45.100 -0.508 0.000 0.771 11 G HN 0.412 nan 8.290 nan 0.000 0.551 12 S N 1.114 116.578 115.700 -0.394 0.000 2.359 12 S HA -0.153 4.317 4.470 0.001 0.000 0.224 12 S C 2.675 177.276 174.600 0.001 0.000 1.035 12 S CA 1.588 59.740 58.200 -0.079 0.000 1.018 12 S CB -0.432 62.729 63.200 -0.066 0.000 0.876 12 S HN 0.370 nan 8.310 nan 0.000 0.448 13 S N 1.223 116.904 115.700 -0.032 0.000 2.368 13 S HA -0.043 4.428 4.470 0.001 0.000 0.225 13 S C 1.527 176.155 174.600 0.047 0.000 1.030 13 S CA 1.186 59.391 58.200 0.008 0.000 0.999 13 S CB -0.482 62.719 63.200 0.003 0.000 0.844 13 S HN 0.564 nan 8.310 nan 0.000 0.459 14 F N 3.508 123.420 119.950 -0.064 0.000 2.134 14 F HA -0.110 4.418 4.527 0.001 0.000 0.299 14 F C 1.981 177.733 175.800 -0.079 0.000 1.097 14 F CA 1.415 59.373 58.000 -0.071 0.000 1.264 14 F CB -0.391 38.514 39.000 -0.158 0.000 1.001 14 F HN 0.224 nan 8.300 nan 0.000 0.479 15 I N -0.718 119.847 120.570 -0.008 0.000 2.226 15 I HA -0.270 3.901 4.170 0.001 0.000 0.245 15 I C 2.314 178.491 176.117 0.101 0.000 1.100 15 I CA 1.898 63.204 61.300 0.010 0.000 1.374 15 I CB -1.460 36.744 38.000 0.339 0.000 1.057 15 I HN 0.372 nan 8.210 nan 0.000 0.413 16 Q N 0.782 120.643 119.800 0.102 0.000 2.077 16 Q HA -0.331 4.009 4.340 0.001 0.000 0.206 16 Q C 2.368 178.408 176.000 0.067 0.000 0.989 16 Q CA 2.372 58.239 55.803 0.107 0.000 0.853 16 Q CB -0.435 28.337 28.738 0.057 0.000 0.907 16 Q HN 0.751 nan 8.270 nan 0.000 0.418 17 H N -1.469 117.498 119.070 -0.172 0.000 2.321 17 H HA -0.211 4.346 4.556 0.001 0.000 0.300 17 H C 2.011 177.153 175.328 -0.311 0.000 1.087 17 H CA 1.501 57.405 56.048 -0.239 0.000 1.319 17 H CB -0.132 29.447 29.762 -0.305 0.000 1.379 17 H HN 0.404 nan 8.280 nan 0.000 0.501 18 Y N 0.369 120.315 120.300 -0.591 0.000 2.097 18 Y HA -0.347 4.203 4.550 0.001 0.000 0.282 18 Y C 1.855 177.515 175.900 -0.399 0.000 1.152 18 Y CA 2.020 59.692 58.100 -0.713 0.000 1.136 18 Y CB -0.607 37.153 38.460 -1.167 0.000 0.975 18 Y HN 0.264 nan 8.280 nan 0.000 0.498 19 Y N 0.238 120.571 120.300 0.056 0.000 2.352 19 Y HA -0.200 4.350 4.550 0.001 0.000 0.292 19 Y C 2.758 178.677 175.900 0.032 0.000 1.136 19 Y CA 1.605 59.707 58.100 0.002 0.000 1.227 19 Y CB -0.787 37.698 38.460 0.041 0.000 0.991 19 Y HN 0.275 nan 8.280 nan 0.000 0.545 20 Q N 0.234 120.124 119.800 0.151 0.000 2.084 20 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 20 Q C 2.106 178.150 176.000 0.072 0.000 0.978 20 Q CA 1.454 57.324 55.803 0.112 0.000 0.844 20 Q CB -0.232 28.548 28.738 0.070 0.000 0.898 20 Q HN 0.516 nan 8.270 nan 0.000 0.426 21 L N -0.417 120.813 121.223 0.011 0.000 2.027 21 L HA -0.166 4.174 4.340 0.001 0.000 0.206 21 L C 2.298 179.123 176.870 -0.074 0.000 1.074 21 L CA 0.975 55.781 54.840 -0.057 0.000 0.745 21 L CB -0.436 41.524 42.059 -0.166 0.000 0.898 21 L HN 0.305 nan 8.230 nan 0.000 0.433 22 F N 1.401 121.184 119.950 -0.278 0.000 2.091 22 F HA -0.320 4.208 4.527 0.001 0.000 0.299 22 F C 2.186 178.002 175.800 0.028 0.000 1.103 22 F CA 2.030 59.912 58.000 -0.198 0.000 1.228 22 F CB -0.254 38.547 39.000 -0.332 0.000 0.984 22 F HN 0.187 nan 8.300 nan 0.000 0.477 23 D N -0.855 119.777 120.400 0.387 0.000 2.277 23 D HA -0.083 4.557 4.640 0.001 0.000 0.208 23 D C 1.638 178.037 176.300 0.164 0.000 0.962 23 D CA 0.735 54.918 54.000 0.304 0.000 0.865 23 D CB -0.159 40.807 40.800 0.278 0.000 0.939 23 D HN 0.411 nan 8.370 nan 0.000 0.510 24 N N -0.304 118.459 118.700 0.105 0.000 2.831 24 N HA -0.044 4.696 4.740 0.001 0.000 0.233 24 N C -0.099 175.422 175.510 0.018 0.000 1.031 24 N CA 0.168 53.250 53.050 0.055 0.000 1.198 24 N CB 0.387 38.898 38.487 0.041 0.000 1.595 24 N HN -0.078 nan 8.380 nan 0.000 0.588 25 D N 1.340 121.730 120.400 -0.017 0.000 2.458 25 D HA 0.119 4.760 4.640 0.001 0.000 0.258 25 D C 0.889 177.120 176.300 -0.116 0.000 1.134 25 D CA -0.294 53.675 54.000 -0.052 0.000 0.915 25 D CB 0.823 41.599 40.800 -0.041 0.000 1.028 25 D HN 0.231 nan 8.370 nan 0.000 0.508 26 R N 0.890 121.289 120.500 -0.168 0.000 2.341 26 R HA -0.090 4.251 4.340 0.001 0.000 0.213 26 R C 1.073 177.215 176.300 -0.263 0.000 1.082 26 R CA 1.294 57.205 56.100 -0.315 0.000 1.017 26 R CB -0.587 29.387 30.300 -0.543 0.000 0.860 26 R HN 0.192 nan 8.270 nan 0.000 0.473 27 T N -3.010 111.440 114.554 -0.174 0.000 3.113 27 T HA 0.042 4.393 4.350 0.001 0.000 0.256 27 T C 1.436 176.072 174.700 -0.106 0.000 1.131 27 T CA 0.314 62.330 62.100 -0.140 0.000 1.074 27 T CB 0.256 69.060 68.868 -0.106 0.000 0.944 27 T HN 0.371 nan 8.240 nan 0.000 0.516 28 Q N -0.308 119.427 119.800 -0.109 0.000 2.282 28 Q HA 0.419 4.760 4.340 0.001 0.000 0.206 28 Q C 1.690 177.633 176.000 -0.095 0.000 0.878 28 Q CA -0.195 55.561 55.803 -0.078 0.000 0.944 28 Q CB 0.014 28.716 28.738 -0.059 0.000 1.100 28 Q HN 0.484 nan 8.270 nan 0.000 0.509 29 L N -0.436 120.708 121.223 -0.131 0.000 2.265 29 L HA -0.092 4.248 4.340 0.001 0.000 0.215 29 L C 2.116 179.000 176.870 0.022 0.000 1.117 29 L CA 0.850 55.613 54.840 -0.129 0.000 0.782 29 L CB -0.374 41.590 42.059 -0.160 0.000 0.914 29 L HN 0.371 nan 8.230 nan 0.000 0.441 30 G N -0.208 108.637 108.800 0.075 0.000 2.485 30 G HA2 -0.325 3.635 3.960 0.001 0.000 0.221 30 G HA3 -0.325 3.635 3.960 0.001 0.000 0.221 30 G C 1.717 176.679 174.900 0.103 0.000 1.115 30 G CA 0.793 45.986 45.100 0.155 0.000 0.751 30 G HN 0.500 nan 8.290 nan 0.000 0.567 31 A N 0.804 123.630 122.820 0.010 0.000 2.076 31 A HA 0.012 4.333 4.320 0.001 0.000 0.220 31 A C 2.003 179.561 177.584 -0.042 0.000 1.160 31 A CA 1.656 53.686 52.037 -0.012 0.000 0.653 31 A CB -0.267 18.715 19.000 -0.030 0.000 0.801 31 A HN 0.809 nan 8.150 nan 0.000 0.455 32 I N -5.188 115.305 120.570 -0.129 0.000 3.974 32 I HA 0.430 4.600 4.170 0.001 0.000 0.334 32 I C -0.266 175.761 176.117 -0.150 0.000 1.437 32 I CA -1.430 59.782 61.300 -0.147 0.000 1.113 32 I CB -1.006 36.861 38.000 -0.222 0.000 1.063 32 I HN 0.083 nan 8.210 nan 0.000 0.400 33 Y N 1.611 121.977 120.300 0.110 0.000 2.650 33 Y HA 0.768 5.318 4.550 0.001 0.000 0.331 33 Y C 0.382 176.327 175.900 0.074 0.000 1.082 33 Y CA -1.632 56.536 58.100 0.112 0.000 1.171 33 Y CB 1.505 40.027 38.460 0.104 0.000 1.326 33 Y HN 0.057 nan 8.280 nan 0.000 0.513 34 I N -2.703 118.031 120.570 0.273 0.000 3.023 34 I HA 0.546 4.716 4.170 0.001 0.000 0.312 34 I C -0.171 176.018 176.117 0.120 0.000 1.056 34 I CA -0.852 60.537 61.300 0.150 0.000 1.033 34 I CB 1.990 40.054 38.000 0.107 0.000 1.233 34 I HN 0.490 nan 8.210 nan 0.000 0.462 35 D N 2.344 122.789 120.400 0.075 0.000 2.158 35 D HA -0.123 4.517 4.640 0.001 0.000 0.197 35 D C 1.546 177.872 176.300 0.043 0.000 0.995 35 D CA 1.989 56.019 54.000 0.050 0.000 0.846 35 D CB -0.012 40.809 40.800 0.034 0.000 0.941 35 D HN 0.684 nan 8.370 nan 0.000 0.456 36 A N 0.091 122.941 122.820 0.051 0.000 2.462 36 A HA 0.284 4.605 4.320 0.001 0.000 0.261 36 A C 0.678 178.299 177.584 0.061 0.000 1.323 36 A CA -0.279 51.785 52.037 0.046 0.000 0.913 36 A CB 0.138 19.160 19.000 0.038 0.000 1.028 36 A HN -0.002 nan 8.150 nan 0.000 0.511 37 S N -0.719 115.027 115.700 0.077 0.000 2.584 37 S HA 0.286 4.757 4.470 0.001 0.000 0.270 37 S C -0.055 174.579 174.600 0.057 0.000 1.346 37 S CA 0.001 58.263 58.200 0.104 0.000 1.018 37 S CB 0.772 64.071 63.200 0.165 0.000 0.899 37 S HN 0.589 nan 8.310 nan 0.000 0.542 38 C N 3.548 122.902 119.300 0.090 0.000 2.441 38 C HA 0.792 5.252 4.460 0.001 0.000 0.318 38 C C -1.061 174.007 174.990 0.130 0.000 1.222 38 C CA -0.707 58.364 59.018 0.088 0.000 1.474 38 C CB 0.325 28.113 27.740 0.081 0.000 2.125 38 C HN 0.788 nan 8.230 nan 0.000 0.479 39 L N 5.361 126.679 121.223 0.159 0.000 2.385 39 L HA 0.722 5.063 4.340 0.001 0.000 0.273 39 L C -0.283 176.785 176.870 0.330 0.000 0.990 39 L CA 0.355 55.348 54.840 0.256 0.000 0.821 39 L CB 2.234 44.446 42.059 0.254 0.000 1.279 39 L HN 0.752 nan 8.230 nan 0.000 0.412 40 T N 4.892 119.644 114.554 0.329 0.000 2.809 40 T HA 0.273 4.623 4.350 0.001 0.000 0.296 40 T C -1.284 173.695 174.700 0.465 0.000 1.015 40 T CA -0.052 62.244 62.100 0.327 0.000 0.954 40 T CB 0.504 69.483 68.868 0.185 0.000 0.950 40 T HN 0.572 nan 8.240 nan 0.000 0.450 41 W N 4.010 125.536 121.300 0.376 0.000 2.296 41 W HA 0.245 4.905 4.660 0.001 0.000 0.316 41 W C -0.385 176.369 176.519 0.391 0.000 1.022 41 W CA -0.522 57.075 57.345 0.420 0.000 1.324 41 W CB 0.435 30.096 29.460 0.334 0.000 1.227 41 W HN 0.670 nan 8.180 nan 0.000 0.409 42 E N 3.227 123.511 120.200 0.141 0.000 2.389 42 E HA -0.212 4.139 4.350 0.001 0.000 0.243 42 E C 1.013 177.707 176.600 0.157 0.000 1.154 42 E CA 1.700 58.159 56.400 0.098 0.000 0.723 42 E CB -1.372 28.428 29.700 0.167 0.000 1.261 42 E HN 1.020 nan 8.360 nan 0.000 0.390 43 G N -0.392 108.492 108.800 0.139 0.000 2.179 43 G HA2 -0.382 3.579 3.960 0.001 0.000 0.260 43 G HA3 -0.382 3.579 3.960 0.001 0.000 0.260 43 G C 0.176 175.154 174.900 0.130 0.000 0.977 43 G CA 0.686 45.852 45.100 0.109 0.000 0.641 43 G HN 0.403 nan 8.290 nan 0.000 0.533 44 Q N 0.188 120.123 119.800 0.224 0.000 2.293 44 Q HA 0.547 4.888 4.340 0.001 0.000 0.261 44 Q C -0.202 175.816 176.000 0.031 0.000 0.960 44 Q CA -0.539 55.337 55.803 0.122 0.000 0.882 44 Q CB 0.959 29.811 28.738 0.190 0.000 1.275 44 Q HN 0.433 nan 8.270 nan 0.000 0.445 45 Q N 2.681 122.355 119.800 -0.211 0.000 2.267 45 Q HA 0.322 4.662 4.340 0.001 0.000 0.255 45 Q C -1.497 174.100 176.000 -0.671 0.000 0.923 45 Q CA -0.163 55.497 55.803 -0.238 0.000 0.925 45 Q CB 0.692 29.365 28.738 -0.109 0.000 1.195 45 Q HN 0.458 nan 8.270 nan 0.000 0.417 46 F N 2.511 122.491 119.950 0.051 0.000 2.445 46 F HA 0.301 4.828 4.527 0.001 0.000 0.348 46 F C -0.335 175.457 175.800 -0.013 0.000 1.125 46 F CA -0.715 57.288 58.000 0.005 0.000 0.983 46 F CB 1.567 40.553 39.000 -0.023 0.000 1.198 46 F HN 0.346 nan 8.300 nan 0.000 0.436 47 Q N 2.366 122.206 119.800 0.067 0.000 2.314 47 Q HA 0.678 5.018 4.340 0.001 0.000 0.259 47 Q C 0.161 176.180 176.000 0.031 0.000 0.951 47 Q CA -0.859 54.966 55.803 0.037 0.000 0.909 47 Q CB 2.134 30.876 28.738 0.006 0.000 1.236 47 Q HN 0.951 nan 8.270 nan 0.000 0.444 48 G N 1.659 110.468 108.800 0.015 0.000 2.692 48 G HA2 -0.231 3.730 3.960 0.001 0.000 0.686 48 G HA3 -0.231 3.730 3.960 0.001 0.000 0.686 48 G C 0.125 175.006 174.900 -0.031 0.000 1.243 48 G CA -0.325 44.776 45.100 0.002 0.000 0.782 48 G HN 0.636 nan 8.290 nan 0.000 0.625 49 K N 0.693 121.076 120.400 -0.028 0.000 2.015 49 K HA -0.198 4.123 4.320 0.001 0.000 0.216 49 K C 3.056 179.620 176.600 -0.059 0.000 1.052 49 K CA 2.783 59.042 56.287 -0.046 0.000 0.937 49 K CB -0.410 32.102 32.500 0.021 0.000 0.719 49 K HN 1.107 nan 8.250 nan 0.000 0.446 50 A N 0.761 123.563 122.820 -0.029 0.000 1.917 50 A HA -0.190 4.131 4.320 0.001 0.000 0.219 50 A C 2.287 179.848 177.584 -0.040 0.000 1.182 50 A CA 2.296 54.314 52.037 -0.031 0.000 0.633 50 A CB -0.752 18.239 19.000 -0.014 0.000 0.819 50 A HN 0.520 nan 8.150 nan 0.000 0.448 51 A N -0.438 122.374 122.820 -0.012 0.000 1.929 51 A HA 0.021 4.341 4.320 0.001 0.000 0.216 51 A C 2.128 179.690 177.584 -0.037 0.000 1.176 51 A CA 1.321 53.380 52.037 0.036 0.000 0.628 51 A CB -0.515 18.564 19.000 0.131 0.000 0.816 51 A HN 0.499 nan 8.150 nan 0.000 0.444 52 I N -0.326 120.185 120.570 -0.097 0.000 2.113 52 I HA -0.221 3.950 4.170 0.001 0.000 0.238 52 I C 2.363 178.312 176.117 -0.281 0.000 1.070 52 I CA 1.351 62.511 61.300 -0.234 0.000 1.332 52 I CB -0.457 37.307 38.000 -0.394 0.000 1.044 52 I HN 0.149 nan 8.210 nan 0.000 0.402 53 V N 1.006 120.798 119.914 -0.203 0.000 2.324 53 V HA -0.313 3.808 4.120 0.001 0.000 0.250 53 V C 2.507 178.472 176.094 -0.216 0.000 1.060 53 V CA 2.334 64.528 62.300 -0.175 0.000 1.042 53 V CB -0.821 30.943 31.823 -0.098 0.000 0.650 53 V HN 0.500 nan 8.190 nan 0.000 0.450 54 E N 1.066 121.151 120.200 -0.192 0.000 2.077 54 E HA -0.266 4.085 4.350 0.001 0.000 0.193 54 E C 2.068 178.494 176.600 -0.291 0.000 0.989 54 E CA 1.776 58.060 56.400 -0.193 0.000 0.800 54 E CB -0.330 29.296 29.700 -0.123 0.000 0.746 54 E HN 0.450 nan 8.360 nan 0.000 0.452 55 K N 0.578 120.736 120.400 -0.403 0.000 2.009 55 K HA -0.112 4.208 4.320 0.001 0.000 0.210 55 K C 2.077 178.296 176.600 -0.634 0.000 1.049 55 K CA 1.965 57.870 56.287 -0.636 0.000 0.929 55 K CB -0.688 31.151 32.500 -1.103 0.000 0.714 55 K HN 0.318 nan 8.250 nan 0.000 0.440 56 L N 0.112 120.979 121.223 -0.595 0.000 2.027 56 L HA -0.137 4.204 4.340 0.001 0.000 0.206 56 L C 2.355 178.929 176.870 -0.493 0.000 1.074 56 L CA 1.580 56.063 54.840 -0.594 0.000 0.745 56 L CB -0.596 41.145 42.059 -0.531 0.000 0.898 56 L HN 0.149 nan 8.230 nan 0.000 0.433 57 S N -0.185 115.285 115.700 -0.384 0.000 2.399 57 S HA -0.147 4.323 4.470 0.001 0.000 0.231 57 S C 2.051 176.465 174.600 -0.309 0.000 1.022 57 S CA 1.482 59.496 58.200 -0.310 0.000 0.983 57 S CB -0.238 62.825 63.200 -0.227 0.000 0.803 57 S HN 0.600 nan 8.310 nan 0.000 0.480 58 S N 1.031 116.536 115.700 -0.325 0.000 2.603 58 S HA 0.171 4.641 4.470 0.001 0.000 0.220 58 S C 0.481 174.867 174.600 -0.358 0.000 0.967 58 S CA -0.269 57.756 58.200 -0.292 0.000 0.920 58 S CB -0.697 62.364 63.200 -0.232 0.000 0.773 58 S HN 0.331 nan 8.310 nan 0.000 0.529 59 L N 2.410 123.335 121.223 -0.496 0.000 2.525 59 L HA 0.163 4.503 4.340 0.001 0.000 0.278 59 L C -1.034 175.411 176.870 -0.708 0.000 1.218 59 L CA -1.296 53.167 54.840 -0.629 0.000 0.878 59 L CB -0.156 41.404 42.059 -0.832 0.000 1.127 59 L HN 0.108 nan 8.230 nan 0.000 0.492 60 P HA -0.146 nan 4.420 nan 0.000 0.229 60 P C -0.138 177.051 177.300 -0.186 0.000 1.150 60 P CA 0.904 63.851 63.100 -0.255 0.000 0.765 60 P CB -0.244 31.407 31.700 -0.082 0.000 0.783 61 F N -0.974 118.989 119.950 0.022 0.000 2.411 61 F HA 0.502 5.030 4.527 0.001 0.000 0.324 61 F C 1.597 177.406 175.800 0.015 0.000 1.086 61 F CA -1.172 56.845 58.000 0.028 0.000 1.028 61 F CB -0.063 38.966 39.000 0.049 0.000 1.284 61 F HN -0.299 nan 8.300 nan 0.000 0.501 62 Q N -0.071 119.946 119.800 0.362 0.000 2.462 62 Q HA 0.315 4.656 4.340 0.001 0.000 0.224 62 Q C -0.428 175.728 176.000 0.261 0.000 0.911 62 Q CA 0.127 56.066 55.803 0.226 0.000 0.925 62 Q CB 0.346 29.150 28.738 0.111 0.000 1.063 62 Q HN 0.479 nan 8.270 nan 0.000 0.572 63 K N 1.054 121.578 120.400 0.207 0.000 2.292 63 K HA 0.587 4.908 4.320 0.001 0.000 0.257 63 K C -1.318 175.249 176.600 -0.055 0.000 0.940 63 K CA -0.571 55.772 56.287 0.094 0.000 0.811 63 K CB 2.772 35.298 32.500 0.043 0.000 1.120 63 K HN 0.042 nan 8.250 nan 0.000 0.428 64 I N 0.903 121.420 120.570 -0.089 0.000 2.722 64 I HA 0.230 4.401 4.170 0.001 0.000 0.295 64 I C -1.708 174.322 176.117 -0.145 0.000 1.161 64 I CA -0.325 60.795 61.300 -0.300 0.000 1.032 64 I CB 2.426 40.090 38.000 -0.560 0.000 1.244 64 I HN 0.624 nan 8.210 nan 0.000 0.421 65 Q N 4.380 124.028 119.800 -0.254 0.000 2.289 65 Q HA 0.492 4.832 4.340 0.001 0.000 0.270 65 Q C -1.866 173.966 176.000 -0.280 0.000 1.038 65 Q CA -0.711 55.009 55.803 -0.137 0.000 0.812 65 Q CB 1.674 30.374 28.738 -0.064 0.000 1.300 65 Q HN 0.788 nan 8.270 nan 0.000 0.427 66 H N 0.239 119.284 119.070 -0.041 0.000 2.573 66 H HA 0.656 5.213 4.556 0.001 0.000 0.351 66 H C -1.107 174.197 175.328 -0.040 0.000 1.163 66 H CA -0.475 55.535 56.048 -0.063 0.000 1.205 66 H CB 2.305 31.931 29.762 -0.227 0.000 1.605 66 H HN 0.398 nan 8.280 nan 0.000 0.525 67 S N 1.593 117.371 115.700 0.130 0.000 2.575 67 S HA 0.474 4.944 4.470 0.001 0.000 0.278 67 S C -1.047 173.560 174.600 0.011 0.000 1.139 67 S CA -0.694 57.532 58.200 0.044 0.000 0.954 67 S CB 0.418 63.627 63.200 0.015 0.000 1.054 67 S HN 0.501 nan 8.310 nan 0.000 0.483 68 I N 4.134 124.683 120.570 -0.034 0.000 2.315 68 I HA 0.267 4.437 4.170 0.001 0.000 0.291 68 I C 1.177 177.248 176.117 -0.077 0.000 1.006 68 I CA -0.266 60.990 61.300 -0.073 0.000 1.265 68 I CB 1.761 39.747 38.000 -0.023 0.000 1.387 68 I HN 0.630 nan 8.210 nan 0.000 0.475 69 T N 4.741 119.212 114.554 -0.138 0.000 2.976 69 T HA 0.277 4.627 4.350 0.001 0.000 0.257 69 T C 0.388 175.036 174.700 -0.087 0.000 1.051 69 T CA 0.462 62.492 62.100 -0.116 0.000 1.141 69 T CB 0.263 69.031 68.868 -0.166 0.000 0.881 69 T HN 0.722 nan 8.240 nan 0.000 0.461 70 A N 1.381 124.145 122.820 -0.095 0.000 2.589 70 A HA 0.683 5.003 4.320 0.001 0.000 0.296 70 A C -1.761 175.793 177.584 -0.050 0.000 1.062 70 A CA -0.982 51.019 52.037 -0.061 0.000 0.686 70 A CB 1.288 20.247 19.000 -0.068 0.000 1.282 70 A HN 0.302 nan 8.150 nan 0.000 0.404 71 Q N 1.466 121.244 119.800 -0.036 0.000 2.263 71 Q HA 0.659 4.999 4.340 0.001 0.000 0.266 71 Q C -1.906 173.968 176.000 -0.211 0.000 1.002 71 Q CA -0.821 54.935 55.803 -0.078 0.000 0.790 71 Q CB 2.480 31.245 28.738 0.044 0.000 1.272 71 Q HN 0.474 nan 8.270 nan 0.000 0.435 72 D N 1.902 122.105 120.400 -0.329 0.000 2.350 72 D HA 0.461 5.101 4.640 0.001 0.000 0.245 72 D C -1.035 174.953 176.300 -0.520 0.000 1.036 72 D CA -0.336 53.492 54.000 -0.287 0.000 0.848 72 D CB 1.534 42.270 40.800 -0.106 0.000 1.307 72 D HN 0.577 nan 8.370 nan 0.000 0.469 73 H N 0.154 119.320 119.070 0.159 0.000 2.717 73 H HA 0.503 5.060 4.556 0.001 0.000 0.366 73 H C -0.548 174.899 175.328 0.199 0.000 1.132 73 H CA -0.645 55.520 56.048 0.195 0.000 1.180 73 H CB 2.227 32.145 29.762 0.261 0.000 1.678 73 H HN 0.042 nan 8.280 nan 0.000 0.537 74 Q N 1.815 121.697 119.800 0.136 0.000 2.379 74 Q HA 0.352 4.692 4.340 0.001 0.000 0.278 74 Q C -2.897 172.899 176.000 -0.340 0.000 1.068 74 Q CA -2.243 53.426 55.803 -0.224 0.000 0.816 74 Q CB 3.469 32.112 28.738 -0.159 0.000 1.387 74 Q HN 0.399 nan 8.270 nan 0.000 0.413 75 P HA 0.165 nan 4.420 nan 0.000 0.284 75 P C -0.886 176.266 177.300 -0.247 0.000 1.258 75 P CA -0.293 62.571 63.100 -0.393 0.000 0.824 75 P CB 1.277 32.654 31.700 -0.537 0.000 1.038 76 T N -1.890 112.601 114.554 -0.106 0.000 2.950 76 T HA 0.494 4.845 4.350 0.001 0.000 0.288 76 T C -1.862 172.812 174.700 -0.044 0.000 1.035 76 T CA -2.114 59.945 62.100 -0.068 0.000 1.028 76 T CB 0.607 69.463 68.868 -0.019 0.000 1.109 76 T HN 0.099 nan 8.240 nan 0.000 0.514 77 P HA 0.061 nan 4.420 nan 0.000 0.222 77 P C 0.259 177.560 177.300 0.002 0.000 1.147 77 P CA 0.811 63.899 63.100 -0.021 0.000 0.790 77 P CB 0.015 31.703 31.700 -0.021 0.000 0.780 78 D N -0.895 119.512 120.400 0.011 0.000 2.561 78 D HA 0.119 4.759 4.640 0.001 0.000 0.232 78 D C 0.010 176.337 176.300 0.045 0.000 1.198 78 D CA -0.104 53.909 54.000 0.023 0.000 0.826 78 D CB -0.212 40.599 40.800 0.018 0.000 0.992 78 D HN -0.074 nan 8.370 nan 0.000 0.490 79 S N -1.089 114.652 115.700 0.068 0.000 3.490 79 S HA -0.178 4.292 4.470 0.001 0.000 0.301 79 S C 0.607 175.346 174.600 0.232 0.000 1.233 79 S CA 0.381 58.662 58.200 0.134 0.000 0.914 79 S CB -2.263 60.991 63.200 0.090 0.000 1.047 79 S HN 0.522 nan 8.310 nan 0.000 0.602 80 C N 0.622 120.032 119.300 0.183 0.000 2.451 80 C HA 0.863 5.324 4.460 0.001 0.000 0.391 80 C C 0.694 175.790 174.990 0.176 0.000 1.286 80 C CA -0.853 58.319 59.018 0.257 0.000 1.935 80 C CB 0.615 28.444 27.740 0.148 0.000 2.188 80 C HN 0.614 nan 8.230 nan 0.000 0.523 81 I N 0.907 121.553 120.570 0.128 0.000 2.582 81 I HA 0.472 4.642 4.170 0.001 0.000 0.292 81 I C -1.008 175.129 176.117 0.035 0.000 1.066 81 I CA -0.242 61.061 61.300 0.005 0.000 1.053 81 I CB 1.410 39.312 38.000 -0.162 0.000 1.241 81 I HN 0.436 nan 8.210 nan 0.000 0.421 82 I N 4.338 124.938 120.570 0.049 0.000 2.378 82 I HA 0.339 4.510 4.170 0.001 0.000 0.291 82 I C -0.307 175.901 176.117 0.152 0.000 0.992 82 I CA -0.150 61.198 61.300 0.080 0.000 1.154 82 I CB 1.743 39.767 38.000 0.040 0.000 1.315 82 I HN 0.436 nan 8.210 nan 0.000 0.448 83 S N 7.303 123.136 115.700 0.221 0.000 2.478 83 S HA 0.600 5.070 4.470 0.001 0.000 0.312 83 S C -0.542 174.189 174.600 0.218 0.000 1.094 83 S CA -0.601 57.787 58.200 0.314 0.000 1.081 83 S CB 1.459 64.977 63.200 0.529 0.000 1.007 83 S HN 0.538 nan 8.310 nan 0.000 0.475 84 M N 4.035 123.667 119.600 0.054 0.000 2.311 84 M HA 0.621 5.101 4.480 0.001 0.000 0.325 84 M C -1.641 174.685 176.300 0.044 0.000 1.061 84 M CA -0.460 54.866 55.300 0.043 0.000 0.957 84 M CB 1.257 33.855 32.600 -0.002 0.000 1.646 84 M HN 0.423 nan 8.290 nan 0.000 0.434 85 V N 4.243 124.215 119.914 0.098 0.000 2.876 85 V HA 0.673 4.794 4.120 0.001 0.000 0.312 85 V C -1.372 174.671 176.094 -0.085 0.000 1.085 85 V CA -0.770 61.572 62.300 0.070 0.000 0.945 85 V CB 2.471 34.462 31.823 0.281 0.000 1.017 85 V HN 0.627 nan 8.190 nan 0.000 0.428 86 V N 3.503 123.277 119.914 -0.233 0.000 2.604 86 V HA 1.056 5.177 4.120 0.001 0.000 0.305 86 V C 0.073 175.762 176.094 -0.673 0.000 1.043 86 V CA 0.781 62.782 62.300 -0.499 0.000 0.888 86 V CB 1.389 33.000 31.823 -0.353 0.000 0.995 86 V HN 1.167 nan 8.190 nan 0.000 0.429 87 G N 4.920 113.027 108.800 -1.156 0.000 2.570 87 G HA2 0.551 4.512 3.960 0.001 0.000 0.310 87 G HA3 0.551 4.512 3.960 0.001 0.000 0.310 87 G C -1.786 172.736 174.900 -0.630 0.000 1.266 87 G CA -0.559 44.014 45.100 -0.877 0.000 0.825 87 G HN 0.718 nan 8.290 nan 0.000 0.483 88 Q N -0.872 118.869 119.800 -0.099 0.000 2.379 88 Q HA 0.623 4.964 4.340 0.001 0.000 0.278 88 Q C -1.486 174.652 176.000 0.230 0.000 1.068 88 Q CA -0.830 55.037 55.803 0.105 0.000 0.816 88 Q CB 3.035 31.774 28.738 0.001 0.000 1.387 88 Q HN 0.742 nan 8.270 nan 0.000 0.413 89 L N -1.467 119.831 121.223 0.125 0.000 2.424 89 L HA 0.770 5.110 4.340 0.001 0.000 0.258 89 L C -1.323 175.471 176.870 -0.127 0.000 0.995 89 L CA -0.773 54.001 54.840 -0.110 0.000 0.821 89 L CB 2.080 43.920 42.059 -0.365 0.000 1.383 89 L HN 0.508 nan 8.230 nan 0.000 0.410 90 K N 1.854 122.136 120.400 -0.197 0.000 2.502 90 K HA 0.894 5.215 4.320 0.001 0.000 0.254 90 K C -1.411 175.053 176.600 -0.225 0.000 0.947 90 K CA -0.420 55.777 56.287 -0.150 0.000 0.834 90 K CB 1.860 34.306 32.500 -0.090 0.000 1.112 90 K HN 1.052 nan 8.250 nan 0.000 0.427 91 A N 4.553 127.241 122.820 -0.221 0.000 2.271 91 A HA 0.478 4.799 4.320 0.001 0.000 0.317 91 A C -0.208 177.312 177.584 -0.107 0.000 1.245 91 A CA -0.330 51.524 52.037 -0.305 0.000 0.857 91 A CB 0.378 19.094 19.000 -0.472 0.000 1.175 91 A HN 1.037 nan 8.150 nan 0.000 0.512 92 D N 0.901 121.263 120.400 -0.063 0.000 3.927 92 D HA -0.192 4.449 4.640 0.001 0.000 0.142 92 D C 0.452 176.753 176.300 0.000 0.000 0.830 92 D CA 2.023 56.029 54.000 0.010 0.000 1.091 92 D CB -0.335 40.507 40.800 0.071 0.000 0.495 92 D HN 0.683 nan 8.370 nan 0.000 0.489 93 E N 1.559 121.770 120.200 0.018 0.000 2.501 93 E HA 0.197 4.547 4.350 0.001 0.000 0.200 93 E C -0.389 176.219 176.600 0.013 0.000 1.016 93 E CA 0.095 56.503 56.400 0.014 0.000 0.921 93 E CB 0.003 29.715 29.700 0.018 0.000 1.034 93 E HN 0.407 nan 8.360 nan 0.000 0.468 94 D N 2.271 122.679 120.400 0.015 0.000 2.354 94 D HA 0.191 4.832 4.640 0.001 0.000 0.247 94 D C -2.243 174.059 176.300 0.003 0.000 1.138 94 D CA -1.355 52.656 54.000 0.018 0.000 0.958 94 D CB 0.388 41.209 40.800 0.035 0.000 1.144 94 D HN -0.086 nan 8.370 nan 0.000 0.458 95 P HA 0.120 nan 4.420 nan 0.000 0.274 95 P C -0.108 177.193 177.300 0.000 0.000 1.237 95 P CA -0.390 62.711 63.100 0.001 0.000 0.793 95 P CB 0.572 32.273 31.700 0.001 0.000 0.977 96 I N 1.987 122.556 120.570 -0.003 0.000 2.668 96 I HA 0.033 4.204 4.170 0.001 0.000 0.285 96 I C 0.822 176.950 176.117 0.018 0.000 1.168 96 I CA 0.872 62.170 61.300 -0.002 0.000 1.424 96 I CB -0.399 37.599 38.000 -0.004 0.000 1.377 96 I HN 0.291 nan 8.210 nan 0.000 0.560 97 M N 4.442 124.060 119.600 0.030 0.000 2.456 97 M HA 0.424 4.905 4.480 0.001 0.000 0.324 97 M C 0.284 176.632 176.300 0.079 0.000 1.124 97 M CA -0.391 54.944 55.300 0.058 0.000 0.959 97 M CB 2.256 34.903 32.600 0.078 0.000 1.692 97 M HN 0.627 nan 8.290 nan 0.000 0.444 98 G N 2.160 110.978 108.800 0.031 0.000 2.503 98 G HA2 0.591 4.552 3.960 0.001 0.000 0.257 98 G HA3 0.591 4.552 3.960 0.001 0.000 0.257 98 G C -1.264 173.615 174.900 -0.035 0.000 1.214 98 G CA -0.214 44.849 45.100 -0.063 0.000 0.839 98 G HN 0.705 nan 8.290 nan 0.000 0.559 99 F N -0.621 119.152 119.950 -0.294 0.000 2.668 99 F HA 0.699 5.226 4.527 0.001 0.000 0.309 99 F C -1.382 174.094 175.800 -0.541 0.000 1.117 99 F CA -1.575 56.201 58.000 -0.373 0.000 0.951 99 F CB 1.344 40.243 39.000 -0.168 0.000 1.323 99 F HN 0.491 nan 8.300 nan 0.000 0.451 100 H N 0.929 119.922 119.070 -0.129 0.000 2.589 100 H HA 0.613 5.170 4.556 0.001 0.000 0.351 100 H C -1.266 174.068 175.328 0.010 0.000 1.074 100 H CA -0.648 55.317 56.048 -0.139 0.000 1.203 100 H CB 2.095 31.743 29.762 -0.189 0.000 1.558 100 H HN 0.783 nan 8.280 nan 0.000 0.522 101 Q N 2.768 122.700 119.800 0.221 0.000 2.345 101 Q HA 0.500 4.840 4.340 0.001 0.000 0.275 101 Q C -1.633 174.287 176.000 -0.134 0.000 1.063 101 Q CA -1.017 54.844 55.803 0.098 0.000 0.819 101 Q CB 2.616 31.518 28.738 0.273 0.000 1.356 101 Q HN 0.603 nan 8.270 nan 0.000 0.418 102 M N 3.758 123.138 119.600 -0.368 0.000 2.386 102 M HA 0.553 5.034 4.480 0.001 0.000 0.293 102 M C -2.077 173.921 176.300 -0.504 0.000 1.120 102 M CA -0.426 54.693 55.300 -0.302 0.000 0.909 102 M CB 1.397 33.939 32.600 -0.098 0.000 1.661 102 M HN 0.696 nan 8.290 nan 0.000 0.452 103 F N 3.922 123.909 119.950 0.061 0.000 2.565 103 F HA 0.636 5.164 4.527 0.001 0.000 0.313 103 F C -0.911 174.872 175.800 -0.028 0.000 1.091 103 F CA -0.899 57.103 58.000 0.004 0.000 0.915 103 F CB 1.793 40.746 39.000 -0.078 0.000 1.208 103 F HN 0.464 nan 8.300 nan 0.000 0.453 104 L N 4.316 125.631 121.223 0.153 0.000 2.316 104 L HA 0.609 4.949 4.340 0.001 0.000 0.280 104 L C -1.380 175.513 176.870 0.039 0.000 1.006 104 L CA -0.347 54.544 54.840 0.085 0.000 0.836 104 L CB 0.847 42.955 42.059 0.081 0.000 1.221 104 L HN 0.507 nan 8.230 nan 0.000 0.418 105 L N 4.683 125.912 121.223 0.010 0.000 2.309 105 L HA 0.595 4.935 4.340 0.001 0.000 0.282 105 L C -0.288 176.743 176.870 0.269 0.000 1.036 105 L CA -0.724 54.131 54.840 0.025 0.000 0.806 105 L CB 1.672 43.674 42.059 -0.095 0.000 1.220 105 L HN 0.583 nan 8.230 nan 0.000 0.429 106 K N 2.100 122.650 120.400 0.250 0.000 2.422 106 K HA 0.266 4.587 4.320 0.001 0.000 0.251 106 K C -0.796 175.700 176.600 -0.174 0.000 0.933 106 K CA -0.724 55.632 56.287 0.115 0.000 0.798 106 K CB 1.770 34.286 32.500 0.027 0.000 1.238 106 K HN 0.470 nan 8.250 nan 0.000 0.428 107 N N 4.781 123.061 118.700 -0.699 0.000 2.415 107 N HA 0.226 4.966 4.740 0.001 0.000 0.246 107 N C -1.254 173.979 175.510 -0.461 0.000 1.078 107 N CA 0.021 52.446 53.050 -1.042 0.000 0.942 107 N CB 0.203 37.768 38.487 -1.537 0.000 1.140 107 N HN 0.495 nan 8.380 nan 0.000 0.501 108 I N 2.470 122.860 120.570 -0.301 0.000 2.499 108 I HA 0.216 4.386 4.170 0.001 0.000 0.288 108 I C 0.293 176.336 176.117 -0.124 0.000 1.048 108 I CA -0.555 60.647 61.300 -0.164 0.000 1.062 108 I CB 1.247 39.194 38.000 -0.088 0.000 1.238 108 I HN 0.569 nan 8.210 nan 0.000 0.426 109 N N 3.981 122.620 118.700 -0.101 0.000 2.776 109 N HA -0.222 4.518 4.740 0.001 0.000 0.249 109 N C -0.091 175.373 175.510 -0.077 0.000 1.111 109 N CA 0.583 53.592 53.050 -0.068 0.000 0.711 109 N CB -0.644 37.820 38.487 -0.038 0.000 1.065 109 N HN 0.819 nan 8.380 nan 0.000 0.556 110 D N -2.706 117.620 120.400 -0.123 0.000 2.911 110 D HA -0.168 4.473 4.640 0.001 0.000 0.199 110 D C -0.070 176.148 176.300 -0.136 0.000 1.041 110 D CA 1.661 55.587 54.000 -0.123 0.000 1.013 110 D CB -1.164 39.602 40.800 -0.057 0.000 1.093 110 D HN 0.703 nan 8.370 nan 0.000 0.431 111 A N -0.793 121.932 122.820 -0.158 0.000 2.423 111 A HA 0.649 4.969 4.320 0.001 0.000 0.304 111 A C -1.058 176.428 177.584 -0.163 0.000 1.104 111 A CA -0.593 51.398 52.037 -0.078 0.000 0.757 111 A CB 0.902 19.916 19.000 0.022 0.000 1.313 111 A HN 0.087 nan 8.150 nan 0.000 0.423 112 W N 1.163 122.492 121.300 0.048 0.000 2.322 112 W HA 0.496 5.156 4.660 0.001 0.000 0.307 112 W C 0.125 176.662 176.519 0.030 0.000 1.220 112 W CA -0.004 57.357 57.345 0.027 0.000 1.210 112 W CB 1.538 31.013 29.460 0.025 0.000 1.223 112 W HN 0.644 nan 8.180 nan 0.000 0.511 113 V N 0.745 120.762 119.914 0.172 0.000 3.141 113 V HA 0.556 4.677 4.120 0.001 0.000 0.312 113 V C -0.658 175.439 176.094 0.004 0.000 1.157 113 V CA -1.684 60.679 62.300 0.105 0.000 1.041 113 V CB 1.332 33.205 31.823 0.084 0.000 1.071 113 V HN 0.576 nan 8.190 nan 0.000 0.441 114 C N 2.484 121.774 119.300 -0.017 0.000 2.325 114 C HA 0.635 5.096 4.460 0.001 0.000 0.347 114 C C 1.786 176.890 174.990 0.190 0.000 1.263 114 C CA 0.683 59.690 59.018 -0.018 0.000 1.806 114 C CB 0.020 27.767 27.740 0.011 0.000 2.405 114 C HN 1.215 nan 8.230 nan 0.000 0.537 115 T N 1.887 116.535 114.554 0.156 0.000 3.023 115 T HA 0.222 4.572 4.350 0.001 0.000 0.249 115 T C 0.401 175.216 174.700 0.191 0.000 1.050 115 T CA 0.264 62.468 62.100 0.172 0.000 1.088 115 T CB -0.100 68.834 68.868 0.109 0.000 0.946 115 T HN 0.758 nan 8.240 nan 0.000 0.480 116 N N 1.467 120.283 118.700 0.194 0.000 2.260 116 N HA 0.450 5.191 4.740 0.001 0.000 0.293 116 N C -2.272 173.372 175.510 0.222 0.000 1.058 116 N CA -0.431 52.728 53.050 0.181 0.000 0.824 116 N CB 2.495 41.052 38.487 0.116 0.000 1.551 116 N HN 0.186 nan 8.380 nan 0.000 0.475 117 D N 2.283 122.819 120.400 0.228 0.000 2.863 117 D HA 0.426 5.066 4.640 0.001 0.000 0.245 117 D C -1.260 175.133 176.300 0.154 0.000 1.211 117 D CA -0.177 53.942 54.000 0.198 0.000 0.888 117 D CB 1.524 42.584 40.800 0.433 0.000 1.483 117 D HN 0.358 nan 8.370 nan 0.000 0.533 118 M N 3.545 123.168 119.600 0.038 0.000 2.259 118 M HA 0.430 4.910 4.480 0.001 0.000 0.304 118 M C -1.400 174.959 176.300 0.098 0.000 1.019 118 M CA -1.006 54.348 55.300 0.089 0.000 0.922 118 M CB 2.349 34.968 32.600 0.032 0.000 1.600 118 M HN 0.385 nan 8.290 nan 0.000 0.433 119 F N 3.531 123.459 119.950 -0.037 0.000 2.540 119 F HA 0.723 5.250 4.527 0.001 0.000 0.317 119 F C -1.221 174.447 175.800 -0.220 0.000 1.104 119 F CA -0.439 57.464 58.000 -0.163 0.000 0.913 119 F CB 1.375 40.151 39.000 -0.373 0.000 1.170 119 F HN 0.459 nan 8.300 nan 0.000 0.450 120 R N 6.322 126.177 120.500 -1.075 0.000 2.548 120 R HA 0.443 4.783 4.340 0.001 0.000 0.280 120 R C -1.611 174.196 176.300 -0.821 0.000 1.061 120 R CA -0.957 54.664 56.100 -0.799 0.000 0.915 120 R CB 2.387 32.505 30.300 -0.304 0.000 1.210 120 R HN 0.708 nan 8.270 nan 0.000 0.442 121 L N 1.926 122.802 121.223 -0.578 0.000 2.417 121 L HA 0.398 4.738 4.340 0.001 0.000 0.268 121 L C 0.732 177.556 176.870 -0.077 0.000 1.158 121 L CA -0.271 54.421 54.840 -0.246 0.000 0.819 121 L CB 1.040 43.066 42.059 -0.056 0.000 1.112 121 L HN 0.652 nan 8.230 nan 0.000 0.458 122 A N 4.025 126.832 122.820 -0.023 0.000 2.316 122 A HA 0.646 4.967 4.320 0.001 0.000 0.284 122 A C -0.507 177.093 177.584 0.028 0.000 1.115 122 A CA -0.498 51.556 52.037 0.028 0.000 0.812 122 A CB 0.425 19.413 19.000 -0.019 0.000 1.064 122 A HN 0.617 nan 8.150 nan 0.000 0.489 123 L N 2.611 123.851 121.223 0.029 0.000 2.309 123 L HA 0.327 4.667 4.340 0.001 0.000 0.282 123 L C 0.775 177.672 176.870 0.045 0.000 1.036 123 L CA -0.732 54.133 54.840 0.042 0.000 0.806 123 L CB 1.196 43.272 42.059 0.029 0.000 1.220 123 L HN 0.856 nan 8.230 nan 0.000 0.429 124 H N 0.000 119.072 119.070 0.003 0.000 2.539 124 H HA 0.000 4.556 4.556 0.001 0.000 0.296 124 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 124 H CB 0.000 29.762 29.762 0.001 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496