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 1w9t_1_B DATA FIRST_RESID 7 DATA SEQUENCE DLKNPYERIQ AEAYDAMSGI QTEGTDDDGG GDNIGWINDG DWVKYERVHF DATA SEQUENCE ERDASSIEVR VASDTPGGRI EIRTGSPTGT LLGDVQVPNT GGWQQWQTVT DATA SEQUENCE GNVQIQPGTY DVYLVFKGSP EYDLMNVNWF VFRA 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.312 176.300 0.020 0.000 2.045 7 D CA 0.000 54.007 54.000 0.011 0.000 0.868 7 D CB 0.000 40.809 40.800 0.016 0.000 0.688 8 L N 0.736 121.965 121.223 0.011 0.000 2.395 8 L HA 0.445 4.781 4.340 -0.006 0.000 0.269 8 L C 0.641 177.524 176.870 0.021 0.000 1.133 8 L CA -0.416 54.438 54.840 0.024 0.000 0.812 8 L CB 1.038 43.102 42.059 0.009 0.000 1.125 8 L HN -0.209 nan 8.230 nan 0.000 0.452 9 K N 1.647 122.065 120.400 0.031 0.000 2.110 9 K HA 0.264 4.581 4.320 -0.006 0.000 0.263 9 K C -0.536 176.032 176.600 -0.052 0.000 0.975 9 K CA -0.835 55.452 56.287 -0.000 0.000 0.895 9 K CB 1.196 33.715 32.500 0.031 0.000 1.060 9 K HN 0.337 nan 8.250 nan 0.000 0.448 10 N N 3.288 121.940 118.700 -0.080 0.000 2.485 10 N HA 0.144 4.881 4.740 -0.006 0.000 0.243 10 N C -1.935 173.448 175.510 -0.211 0.000 0.987 10 N CA -2.309 50.673 53.050 -0.112 0.000 0.940 10 N CB 1.050 39.510 38.487 -0.046 0.000 1.122 10 N HN 0.289 nan 8.380 nan 0.000 0.509 11 P HA -0.044 nan 4.420 nan 0.000 0.233 11 P C 0.174 177.261 177.300 -0.354 0.000 1.167 11 P CA 0.840 63.638 63.100 -0.503 0.000 0.770 11 P CB 0.087 30.933 31.700 -1.423 0.000 0.837 12 Y N -0.235 120.039 120.300 -0.042 0.000 2.461 12 Y HA 0.200 4.747 4.550 -0.006 0.000 0.277 12 Y C 1.132 177.022 175.900 -0.018 0.000 1.182 12 Y CA -0.011 58.103 58.100 0.023 0.000 1.276 12 Y CB 0.044 38.514 38.460 0.017 0.000 1.087 12 Y HN -0.067 nan 8.280 nan 0.000 0.519 13 E N -0.028 120.183 120.200 0.018 0.000 2.320 13 E HA 0.359 4.705 4.350 -0.006 0.000 0.264 13 E C -0.383 176.121 176.600 -0.160 0.000 0.923 13 E CA -1.074 55.285 56.400 -0.069 0.000 0.796 13 E CB 1.339 30.990 29.700 -0.081 0.000 1.262 13 E HN 0.122 nan 8.360 nan 0.000 0.428 14 R N 0.770 121.116 120.500 -0.256 0.000 2.585 14 R HA 0.193 4.529 4.340 -0.006 0.000 0.275 14 R C 0.061 176.163 176.300 -0.329 0.000 1.018 14 R CA 0.407 56.297 56.100 -0.350 0.000 1.072 14 R CB 0.107 30.044 30.300 -0.605 0.000 0.953 14 R HN 0.340 nan 8.270 nan 0.000 0.419 15 I N 3.347 123.626 120.570 -0.485 0.000 2.362 15 I HA 0.094 4.260 4.170 -0.006 0.000 0.289 15 I C 0.032 175.889 176.117 -0.433 0.000 0.994 15 I CA -0.824 60.136 61.300 -0.566 0.000 1.158 15 I CB 1.691 39.106 38.000 -0.976 0.000 1.315 15 I HN 0.291 nan 8.210 nan 0.000 0.451 16 Q N 4.354 124.079 119.800 -0.124 0.000 2.304 16 Q HA 0.215 4.551 4.340 -0.006 0.000 0.260 16 Q C 0.909 177.038 176.000 0.215 0.000 0.965 16 Q CA -0.096 55.755 55.803 0.080 0.000 0.898 16 Q CB 1.585 30.370 28.738 0.079 0.000 1.196 16 Q HN 0.849 nan 8.270 nan 0.000 0.402 17 A N 3.573 126.599 122.820 0.344 0.000 2.015 17 A HA -0.177 4.139 4.320 -0.006 0.000 0.219 17 A C 1.600 179.573 177.584 0.649 0.000 1.163 17 A CA 1.421 53.817 52.037 0.598 0.000 0.646 17 A CB -0.127 19.188 19.000 0.526 0.000 0.806 17 A HN 0.755 nan 8.150 nan 0.000 0.448 18 E N 0.477 120.928 120.200 0.419 0.000 2.418 18 E HA 0.046 4.392 4.350 -0.006 0.000 0.197 18 E C 1.051 177.737 176.600 0.143 0.000 1.026 18 E CA 0.922 57.528 56.400 0.343 0.000 0.862 18 E CB -0.457 29.364 29.700 0.201 0.000 0.799 18 E HN 0.441 nan 8.360 nan 0.000 0.518 19 A N 1.441 124.401 122.820 0.234 0.000 2.840 19 A HA 0.242 4.558 4.320 -0.006 0.000 0.269 19 A C -0.118 177.587 177.584 0.202 0.000 1.439 19 A CA -0.719 51.389 52.037 0.118 0.000 1.083 19 A CB -1.368 17.714 19.000 0.137 0.000 1.019 19 A HN 0.377 nan 8.150 nan 0.000 0.607 20 Y N -2.499 117.892 120.300 0.153 0.000 2.300 20 Y HA 0.529 5.076 4.550 -0.005 0.000 0.328 20 Y C 0.370 176.219 175.900 -0.085 0.000 1.270 20 Y CA -1.162 56.827 58.100 -0.185 0.000 1.352 20 Y CB 0.787 39.061 38.460 -0.309 0.000 1.286 20 Y HN 0.166 nan 8.280 nan 0.000 0.536 21 D N 0.861 121.305 120.400 0.073 0.000 2.388 21 D HA 0.324 4.960 4.640 -0.006 0.000 0.208 21 D C -0.009 176.400 176.300 0.183 0.000 1.035 21 D CA 0.734 54.785 54.000 0.085 0.000 0.875 21 D CB 0.762 41.591 40.800 0.049 0.000 0.984 21 D HN 0.662 nan 8.370 nan 0.000 0.508 22 A N 0.395 123.372 122.820 0.260 0.000 2.612 22 A HA 0.691 5.007 4.320 -0.006 0.000 0.293 22 A C -1.260 176.393 177.584 0.115 0.000 1.075 22 A CA -0.684 51.514 52.037 0.269 0.000 0.680 22 A CB 1.746 20.940 19.000 0.323 0.000 1.279 22 A HN 0.053 nan 8.150 nan 0.000 0.411 23 M N -0.773 118.702 119.600 -0.209 0.000 2.813 23 M HA 0.869 5.346 4.480 -0.006 0.000 0.270 23 M C -0.594 175.061 176.300 -1.075 0.000 1.267 23 M CA -0.581 54.298 55.300 -0.701 0.000 0.822 23 M CB 1.462 33.539 32.600 -0.872 0.000 1.671 23 M HN 1.216 nan 8.290 nan 0.000 0.468 24 S N -0.547 114.385 115.700 -1.279 0.000 2.736 24 S HA 0.684 5.150 4.470 -0.006 0.000 0.285 24 S C 0.351 174.637 174.600 -0.524 0.000 1.163 24 S CA 0.457 58.078 58.200 -0.965 0.000 1.025 24 S CB 0.581 62.974 63.200 -1.344 0.000 1.030 24 S HN 2.328 nan 8.310 nan 0.000 0.486 25 G N 3.319 111.931 108.800 -0.313 0.000 2.194 25 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.236 25 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.236 25 G C -0.054 174.778 174.900 -0.113 0.000 0.987 25 G CA 0.448 45.446 45.100 -0.170 0.000 0.635 25 G HN 1.445 nan 8.290 nan 0.000 0.520 26 I N -2.521 117.959 120.570 -0.150 0.000 3.100 26 I HA 0.949 5.116 4.170 -0.006 0.000 0.312 26 I C -0.250 175.833 176.117 -0.057 0.000 1.063 26 I CA -1.599 59.661 61.300 -0.066 0.000 1.031 26 I CB 1.464 39.416 38.000 -0.080 0.000 1.243 26 I HN 0.115 nan 8.210 nan 0.000 0.483 27 Q N -0.068 119.759 119.800 0.045 0.000 2.501 27 Q HA 0.594 4.930 4.340 -0.006 0.000 0.288 27 Q C -1.332 174.769 176.000 0.168 0.000 1.051 27 Q CA -0.944 54.839 55.803 -0.032 0.000 0.788 27 Q CB 2.627 31.091 28.738 -0.457 0.000 1.469 27 Q HN 0.903 nan 8.270 nan 0.000 0.416 28 T N -1.841 112.788 114.554 0.125 0.000 2.945 28 T HA 0.743 5.089 4.350 -0.006 0.000 0.286 28 T C -0.596 174.230 174.700 0.210 0.000 1.025 28 T CA -0.711 61.519 62.100 0.217 0.000 1.039 28 T CB 1.759 70.740 68.868 0.188 0.000 1.068 28 T HN 0.695 nan 8.240 nan 0.000 0.497 29 E N -0.071 120.286 120.200 0.261 0.000 2.430 29 E HA 0.569 4.915 4.350 -0.006 0.000 0.279 29 E C -0.351 176.358 176.600 0.181 0.000 1.003 29 E CA -1.612 54.931 56.400 0.238 0.000 0.801 29 E CB 0.802 30.729 29.700 0.378 0.000 1.313 29 E HN 0.869 nan 8.360 nan 0.000 0.459 30 G N 0.381 109.267 108.800 0.143 0.000 2.442 30 G HA2 0.346 4.303 3.960 -0.006 0.000 0.249 30 G HA3 0.346 4.303 3.960 -0.006 0.000 0.249 30 G C -0.377 174.607 174.900 0.138 0.000 1.263 30 G CA 0.052 45.220 45.100 0.114 0.000 0.846 30 G HN 0.331 nan 8.290 nan 0.000 0.555 31 T N 0.148 114.766 114.554 0.108 0.000 2.907 31 T HA 0.307 4.653 4.350 -0.006 0.000 0.284 31 T C 0.353 175.120 174.700 0.111 0.000 1.004 31 T CA -0.681 61.496 62.100 0.129 0.000 1.063 31 T CB 1.025 69.865 68.868 -0.047 0.000 0.992 31 T HN 0.370 nan 8.240 nan 0.000 0.483 32 D N 2.296 122.823 120.400 0.211 0.000 2.325 32 D HA 0.139 4.776 4.640 -0.006 0.000 0.225 32 D C 0.195 176.578 176.300 0.140 0.000 1.096 32 D CA -0.069 54.034 54.000 0.173 0.000 0.844 32 D CB 0.130 41.052 40.800 0.204 0.000 0.925 32 D HN 0.526 nan 8.370 nan 0.000 0.513 33 D N 1.526 121.897 120.400 -0.047 0.000 2.368 33 D HA -0.013 4.623 4.640 -0.006 0.000 0.240 33 D C -0.193 176.059 176.300 -0.080 0.000 1.169 33 D CA -0.342 53.514 54.000 -0.240 0.000 0.906 33 D CB 0.809 41.084 40.800 -0.876 0.000 1.187 33 D HN 0.020 nan 8.370 nan 0.000 0.435 34 D N -0.177 120.212 120.400 -0.019 0.000 2.472 34 D HA 0.343 4.979 4.640 -0.006 0.000 0.237 34 D C 1.159 177.455 176.300 -0.007 0.000 1.141 34 D CA 0.300 54.306 54.000 0.010 0.000 0.875 34 D CB 0.434 41.256 40.800 0.038 0.000 1.192 34 D HN 0.556 nan 8.370 nan 0.000 0.450 35 G N 0.901 109.698 108.800 -0.004 0.000 2.176 35 G HA2 0.029 3.986 3.960 -0.006 0.000 0.253 35 G HA3 0.029 3.986 3.960 -0.006 0.000 0.253 35 G C 0.990 175.880 174.900 -0.017 0.000 0.979 35 G CA 0.400 45.493 45.100 -0.012 0.000 0.641 35 G HN 1.701 nan 8.290 nan 0.000 0.530 36 G N -0.321 108.467 108.800 -0.020 0.000 2.581 36 G HA2 0.334 4.291 3.960 -0.006 0.000 0.291 36 G HA3 0.334 4.291 3.960 -0.006 0.000 0.291 36 G C 1.471 176.360 174.900 -0.018 0.000 1.277 36 G CA 1.936 47.028 45.100 -0.014 0.000 0.959 36 G HN 2.797 nan 8.290 nan 0.000 0.554 37 G N -1.544 107.257 108.800 0.001 0.000 2.512 37 G HA2 0.196 4.152 3.960 -0.006 0.000 0.240 37 G HA3 0.196 4.152 3.960 -0.006 0.000 0.240 37 G C -0.467 174.448 174.900 0.025 0.000 1.246 37 G CA 0.885 45.991 45.100 0.011 0.000 0.919 37 G HN 1.587 nan 8.290 nan 0.000 0.577 38 D N 0.948 121.372 120.400 0.040 0.000 2.523 38 D HA 0.536 5.172 4.640 -0.006 0.000 0.236 38 D C -0.251 176.100 176.300 0.085 0.000 1.094 38 D CA -0.308 53.738 54.000 0.077 0.000 0.942 38 D CB 1.635 42.493 40.800 0.097 0.000 1.447 38 D HN 0.791 nan 8.370 nan 0.000 0.479 39 N N -0.179 118.611 118.700 0.150 0.000 2.321 39 N HA 0.417 5.153 4.740 -0.006 0.000 0.290 39 N C -0.334 175.331 175.510 0.258 0.000 1.212 39 N CA -0.638 52.535 53.050 0.207 0.000 0.767 39 N CB 2.422 41.095 38.487 0.311 0.000 1.494 39 N HN 0.434 nan 8.380 nan 0.000 0.479 40 I N -2.444 118.287 120.570 0.268 0.000 2.662 40 I HA 0.782 4.948 4.170 -0.006 0.000 0.291 40 I C 0.367 176.580 176.117 0.160 0.000 1.046 40 I CA -0.398 61.047 61.300 0.241 0.000 1.361 40 I CB 1.192 39.330 38.000 0.230 0.000 1.429 40 I HN 0.731 nan 8.210 nan 0.000 0.558 41 G N 2.567 111.469 108.800 0.170 0.000 2.634 41 G HA2 0.331 4.287 3.960 -0.006 0.000 0.309 41 G HA3 0.331 4.287 3.960 -0.006 0.000 0.309 41 G C -1.333 173.649 174.900 0.136 0.000 1.299 41 G CA -0.696 44.387 45.100 -0.028 0.000 0.798 41 G HN 0.898 nan 8.290 nan 0.000 0.490 42 W N -0.408 120.728 121.300 -0.273 0.000 5.563 42 W HA -0.149 4.506 4.660 -0.007 0.000 0.396 42 W C -0.223 176.179 176.519 -0.195 0.000 1.519 42 W CA 0.177 57.380 57.345 -0.238 0.000 0.953 42 W CB -1.530 27.820 29.460 -0.184 0.000 2.691 42 W HN 0.289 nan 8.180 nan 0.000 1.444 43 I N 1.544 122.037 120.570 -0.129 0.000 2.342 43 I HA 0.147 4.313 4.170 -0.006 0.000 0.291 43 I C 0.533 176.613 176.117 -0.062 0.000 1.010 43 I CA 0.174 61.372 61.300 -0.169 0.000 1.308 43 I CB 0.809 38.538 38.000 -0.452 0.000 1.400 43 I HN -0.080 nan 8.210 nan 0.000 0.488 44 N N 3.503 122.203 118.700 -0.000 0.000 2.405 44 N HA 0.233 4.969 4.740 -0.006 0.000 0.285 44 N C -1.249 174.302 175.510 0.070 0.000 1.262 44 N CA -0.882 52.181 53.050 0.023 0.000 0.773 44 N CB 0.898 39.391 38.487 0.010 0.000 1.490 44 N HN 0.457 nan 8.380 nan 0.000 0.486 45 D N -0.324 120.096 120.400 0.034 0.000 2.472 45 D HA 0.316 4.952 4.640 -0.006 0.000 0.248 45 D C 1.072 177.418 176.300 0.077 0.000 1.174 45 D CA 1.815 55.848 54.000 0.054 0.000 0.883 45 D CB -0.104 40.692 40.800 -0.007 0.000 1.149 45 D HN 0.722 nan 8.370 nan 0.000 0.488 46 G N 3.181 112.056 108.800 0.125 0.000 2.194 46 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.236 46 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.236 46 G C 0.140 175.164 174.900 0.207 0.000 0.987 46 G CA 0.014 45.199 45.100 0.142 0.000 0.635 46 G HN 0.608 nan 8.290 nan 0.000 0.520 47 D N 0.460 120.985 120.400 0.209 0.000 2.360 47 D HA 0.601 5.237 4.640 -0.006 0.000 0.242 47 D C 0.928 177.452 176.300 0.373 0.000 1.184 47 D CA 0.826 54.934 54.000 0.181 0.000 0.930 47 D CB 0.423 41.328 40.800 0.174 0.000 1.161 47 D HN 0.639 nan 8.370 nan 0.000 0.447 48 W N -1.271 120.150 121.300 0.202 0.000 3.066 48 W HA 0.523 5.178 4.660 -0.007 0.000 0.330 48 W C -1.737 174.836 176.519 0.091 0.000 1.253 48 W CA -1.070 56.325 57.345 0.083 0.000 1.187 48 W CB 0.278 29.764 29.460 0.045 0.000 1.434 48 W HN 0.199 nan 8.180 nan 0.000 0.572 49 V N -0.224 119.975 119.914 0.474 0.000 2.876 49 V HA 0.690 4.806 4.120 -0.006 0.000 0.312 49 V C -0.758 175.417 176.094 0.136 0.000 1.085 49 V CA -1.197 61.238 62.300 0.225 0.000 0.945 49 V CB 1.719 33.621 31.823 0.132 0.000 1.017 49 V HN 0.650 nan 8.190 nan 0.000 0.428 50 K N 2.371 122.686 120.400 -0.141 0.000 2.270 50 K HA 0.646 4.962 4.320 -0.006 0.000 0.255 50 K C -2.103 174.150 176.600 -0.578 0.000 0.936 50 K CA -0.719 55.274 56.287 -0.490 0.000 0.809 50 K CB 1.899 34.124 32.500 -0.458 0.000 1.131 50 K HN 0.815 nan 8.250 nan 0.000 0.427 51 Y N 2.081 122.377 120.300 -0.006 0.000 2.363 51 Y HA 0.232 4.778 4.550 -0.007 0.000 0.325 51 Y C -0.280 175.662 175.900 0.070 0.000 0.984 51 Y CA -0.820 57.359 58.100 0.131 0.000 1.248 51 Y CB 1.556 40.186 38.460 0.284 0.000 1.116 51 Y HN 0.528 nan 8.280 nan 0.000 0.470 52 E N 2.800 123.081 120.200 0.135 0.000 2.383 52 E HA 0.328 4.674 4.350 -0.006 0.000 0.264 52 E C -0.150 176.533 176.600 0.138 0.000 1.050 52 E CA -0.541 55.924 56.400 0.107 0.000 0.896 52 E CB 0.437 30.181 29.700 0.074 0.000 0.982 52 E HN 0.529 nan 8.360 nan 0.000 0.424 53 R N -0.409 120.169 120.500 0.129 0.000 3.332 53 R HA -0.156 4.181 4.340 -0.006 0.000 0.263 53 R C -0.995 175.382 176.300 0.127 0.000 1.053 53 R CA -0.085 56.083 56.100 0.114 0.000 0.705 53 R CB -2.134 28.212 30.300 0.078 0.000 1.166 53 R HN 0.178 nan 8.270 nan 0.000 0.427 54 V N 1.117 121.133 119.914 0.169 0.000 2.408 54 V HA 0.102 4.218 4.120 -0.006 0.000 0.267 54 V C 0.454 176.613 176.094 0.108 0.000 1.047 54 V CA -0.301 62.063 62.300 0.107 0.000 0.937 54 V CB 1.021 32.941 31.823 0.161 0.000 0.999 54 V HN 0.218 nan 8.190 nan 0.000 0.472 55 H N 5.143 124.157 119.070 -0.093 0.000 2.541 55 H HA 0.513 5.066 4.556 -0.006 0.000 0.316 55 H C -1.082 174.159 175.328 -0.143 0.000 1.043 55 H CA -0.669 55.358 56.048 -0.035 0.000 1.232 55 H CB 0.640 30.388 29.762 -0.022 0.000 1.406 55 H HN 0.482 nan 8.280 nan 0.000 0.469 56 F N 4.112 123.744 119.950 -0.530 0.000 2.371 56 F HA 0.148 4.672 4.527 -0.005 0.000 0.363 56 F C 1.378 176.993 175.800 -0.307 0.000 1.122 56 F CA -0.481 57.368 58.000 -0.251 0.000 1.129 56 F CB 1.215 40.156 39.000 -0.098 0.000 1.173 56 F HN 0.736 nan 8.300 nan 0.000 0.489 57 E N 2.844 123.135 120.200 0.151 0.000 2.371 57 E HA 0.040 4.387 4.350 -0.006 0.000 0.194 57 E C 0.287 176.987 176.600 0.167 0.000 1.012 57 E CA 0.115 56.633 56.400 0.195 0.000 0.860 57 E CB 0.391 30.238 29.700 0.246 0.000 0.811 57 E HN 0.658 nan 8.360 nan 0.000 0.502 58 R N 0.299 120.933 120.500 0.224 0.000 2.817 58 R HA 0.387 4.723 4.340 -0.006 0.000 0.268 58 R C -1.592 174.855 176.300 0.245 0.000 1.027 58 R CA -0.963 55.229 56.100 0.152 0.000 0.928 58 R CB 0.483 30.802 30.300 0.031 0.000 1.228 58 R HN -0.240 nan 8.270 nan 0.000 0.469 59 D N 0.650 121.140 120.400 0.149 0.000 2.424 59 D HA 0.318 4.954 4.640 -0.006 0.000 0.244 59 D C -0.393 176.048 176.300 0.235 0.000 1.134 59 D CA 0.525 54.606 54.000 0.134 0.000 0.881 59 D CB 1.188 42.028 40.800 0.066 0.000 1.191 59 D HN 0.651 nan 8.370 nan 0.000 0.445 60 A N 1.381 124.342 122.820 0.235 0.000 2.304 60 A HA 0.492 4.808 4.320 -0.006 0.000 0.301 60 A C 0.806 178.507 177.584 0.195 0.000 1.132 60 A CA -0.458 51.784 52.037 0.342 0.000 0.819 60 A CB 0.821 20.027 19.000 0.343 0.000 1.094 60 A HN 0.582 nan 8.150 nan 0.000 0.492 61 S N -0.236 115.600 115.700 0.227 0.000 2.559 61 S HA 0.370 4.836 4.470 -0.006 0.000 0.226 61 S C 0.410 175.105 174.600 0.160 0.000 1.030 61 S CA 0.547 58.837 58.200 0.149 0.000 0.956 61 S CB -0.407 62.860 63.200 0.112 0.000 0.900 61 S HN 1.819 nan 8.310 nan 0.000 0.510 62 S N 0.363 116.200 115.700 0.229 0.000 2.588 62 S HA 0.734 5.200 4.470 -0.006 0.000 0.269 62 S C -1.346 173.384 174.600 0.217 0.000 1.157 62 S CA -0.912 57.399 58.200 0.184 0.000 0.824 62 S CB 1.303 64.581 63.200 0.129 0.000 1.126 62 S HN 0.434 nan 8.310 nan 0.000 0.464 63 I N 0.381 120.995 120.570 0.074 0.000 2.608 63 I HA 0.576 4.742 4.170 -0.006 0.000 0.295 63 I C -1.367 174.728 176.117 -0.036 0.000 1.049 63 I CA -0.645 60.575 61.300 -0.133 0.000 1.063 63 I CB 1.965 39.749 38.000 -0.359 0.000 1.248 63 I HN 0.888 nan 8.210 nan 0.000 0.424 64 E N 5.965 126.164 120.200 -0.003 0.000 2.210 64 E HA 0.583 4.929 4.350 -0.006 0.000 0.266 64 E C -1.543 175.124 176.600 0.112 0.000 0.883 64 E CA -0.753 55.701 56.400 0.090 0.000 0.761 64 E CB 2.866 32.676 29.700 0.184 0.000 1.156 64 E HN 0.297 nan 8.360 nan 0.000 0.412 65 V N 2.506 122.431 119.914 0.018 0.000 2.686 65 V HA 0.401 4.517 4.120 -0.006 0.000 0.306 65 V C -0.547 175.390 176.094 -0.262 0.000 1.065 65 V CA -0.974 61.291 62.300 -0.059 0.000 0.894 65 V CB 1.920 33.744 31.823 0.003 0.000 1.004 65 V HN 0.527 nan 8.190 nan 0.000 0.424 66 R N 3.545 123.664 120.500 -0.634 0.000 2.202 66 R HA 0.700 5.036 4.340 -0.006 0.000 0.334 66 R C -0.817 175.451 176.300 -0.054 0.000 1.036 66 R CA -0.207 55.492 56.100 -0.667 0.000 0.878 66 R CB 0.985 30.245 30.300 -1.735 0.000 1.067 66 R HN 0.783 nan 8.270 nan 0.000 0.457 67 V N 0.741 120.753 119.914 0.163 0.000 3.078 67 V HA 1.028 5.144 4.120 -0.006 0.000 0.311 67 V C -0.979 175.028 176.094 -0.145 0.000 1.138 67 V CA -0.781 61.600 62.300 0.136 0.000 1.007 67 V CB 1.959 33.791 31.823 0.016 0.000 1.045 67 V HN 0.822 nan 8.190 nan 0.000 0.432 68 A N 1.548 124.057 122.820 -0.519 0.000 2.572 68 A HA 0.967 5.283 4.320 -0.006 0.000 0.295 68 A C -0.592 176.741 177.584 -0.418 0.000 1.072 68 A CA -0.095 51.515 52.037 -0.712 0.000 0.691 68 A CB 1.921 20.041 19.000 -1.467 0.000 1.291 68 A HN 1.993 nan 8.150 nan 0.000 0.404 69 S N -0.393 115.032 115.700 -0.457 0.000 2.543 69 S HA 0.460 4.926 4.470 -0.006 0.000 0.273 69 S C -1.008 173.050 174.600 -0.904 0.000 1.152 69 S CA -0.216 57.634 58.200 -0.584 0.000 0.910 69 S CB 1.805 64.796 63.200 -0.348 0.000 1.105 69 S HN 0.724 nan 8.310 nan 0.000 0.465 70 D N 2.057 121.440 120.400 -1.695 0.000 2.349 70 D HA 0.216 4.852 4.640 -0.006 0.000 0.214 70 D C 0.908 176.689 176.300 -0.865 0.000 1.063 70 D CA 0.706 53.907 54.000 -1.332 0.000 0.847 70 D CB 0.489 40.172 40.800 -1.862 0.000 0.933 70 D HN 0.674 nan 8.370 nan 0.000 0.513 71 T N -4.351 109.752 114.554 -0.751 0.000 2.804 71 T HA 0.431 4.778 4.350 -0.006 0.000 0.272 71 T C -2.016 172.422 174.700 -0.436 0.000 0.986 71 T CA -1.501 60.277 62.100 -0.538 0.000 0.999 71 T CB 1.104 69.708 68.868 -0.441 0.000 1.307 71 T HN -0.391 nan 8.240 nan 0.000 0.586 72 P HA 0.154 nan 4.420 nan 0.000 0.223 72 P C 1.017 178.268 177.300 -0.082 0.000 1.144 72 P CA 1.836 64.787 63.100 -0.249 0.000 0.783 72 P CB -0.573 30.993 31.700 -0.223 0.000 0.771 73 G N -1.852 106.937 108.800 -0.018 0.000 2.527 73 G HA2 0.208 4.164 3.960 -0.006 0.000 0.227 73 G HA3 0.208 4.164 3.960 -0.006 0.000 0.227 73 G C 0.091 175.077 174.900 0.142 0.000 1.291 73 G CA -0.442 44.683 45.100 0.041 0.000 0.904 73 G HN 0.603 nan 8.290 nan 0.000 0.577 74 G N -1.131 107.728 108.800 0.098 0.000 2.539 74 G HA2 0.816 4.773 3.960 -0.006 0.000 0.138 74 G HA3 0.816 4.773 3.960 -0.006 0.000 0.138 74 G C -0.554 174.401 174.900 0.092 0.000 1.148 74 G CA 0.673 45.837 45.100 0.108 0.000 1.057 74 G HN 2.028 nan 8.290 nan 0.000 0.511 75 R N -1.103 119.465 120.500 0.112 0.000 2.764 75 R HA 0.781 5.117 4.340 -0.006 0.000 0.270 75 R C -1.682 174.698 176.300 0.133 0.000 1.014 75 R CA -0.960 55.199 56.100 0.098 0.000 0.904 75 R CB 1.373 31.707 30.300 0.057 0.000 1.236 75 R HN 0.480 nan 8.270 nan 0.000 0.466 76 I N 1.403 122.025 120.570 0.087 0.000 2.389 76 I HA 0.313 4.479 4.170 -0.006 0.000 0.288 76 I C -0.419 175.675 176.117 -0.039 0.000 0.999 76 I CA -0.785 60.532 61.300 0.027 0.000 1.129 76 I CB 2.067 40.094 38.000 0.047 0.000 1.288 76 I HN 0.570 nan 8.210 nan 0.000 0.444 77 E N 6.088 126.238 120.200 -0.084 0.000 2.249 77 E HA 0.435 4.782 4.350 -0.006 0.000 0.280 77 E C -0.821 175.725 176.600 -0.090 0.000 1.016 77 E CA -0.760 55.597 56.400 -0.071 0.000 0.830 77 E CB 2.020 31.680 29.700 -0.066 0.000 1.081 77 E HN 0.325 nan 8.360 nan 0.000 0.395 78 I N 3.756 124.294 120.570 -0.053 0.000 2.312 78 I HA 0.330 4.496 4.170 -0.006 0.000 0.290 78 I C 0.226 176.321 176.117 -0.036 0.000 1.008 78 I CA -0.218 61.068 61.300 -0.024 0.000 1.226 78 I CB 0.589 38.614 38.000 0.041 0.000 1.371 78 I HN 0.435 nan 8.210 nan 0.000 0.468 79 R N 3.254 123.742 120.500 -0.021 0.000 2.867 79 R HA 0.777 5.113 4.340 -0.006 0.000 0.268 79 R C -0.360 175.951 176.300 0.019 0.000 1.014 79 R CA -0.782 55.287 56.100 -0.051 0.000 0.946 79 R CB 2.691 32.921 30.300 -0.116 0.000 1.208 79 R HN 0.711 nan 8.270 nan 0.000 0.477 80 T N -2.673 111.865 114.554 -0.026 0.000 2.901 80 T HA 0.606 4.952 4.350 -0.006 0.000 0.293 80 T C 0.856 175.597 174.700 0.069 0.000 1.084 80 T CA 0.065 62.216 62.100 0.084 0.000 1.008 80 T CB 2.004 70.854 68.868 -0.031 0.000 1.170 80 T HN 0.742 nan 8.240 nan 0.000 0.509 81 G N 1.085 110.008 108.800 0.205 0.000 2.708 81 G HA2 -0.162 3.794 3.960 -0.006 0.000 0.229 81 G HA3 -0.162 3.794 3.960 -0.006 0.000 0.229 81 G C 0.362 175.265 174.900 0.004 0.000 1.236 81 G CA 0.912 46.087 45.100 0.124 0.000 0.749 81 G HN 2.276 nan 8.290 nan 0.000 0.515 82 S N -1.042 114.416 115.700 -0.404 0.000 2.643 82 S HA 0.709 5.175 4.470 -0.006 0.000 0.270 82 S C -2.628 171.113 174.600 -1.431 0.000 1.166 82 S CA -0.047 57.598 58.200 -0.924 0.000 0.815 82 S CB 1.707 64.637 63.200 -0.451 0.000 1.139 82 S HN 0.034 nan 8.310 nan 0.000 0.472 83 P HA 0.050 nan 4.420 nan 0.000 0.226 83 P C 1.138 178.105 177.300 -0.555 0.000 1.153 83 P CA 1.444 63.880 63.100 -1.108 0.000 0.777 83 P CB -0.290 30.740 31.700 -1.117 0.000 0.794 84 T N -5.018 109.276 114.554 -0.434 0.000 3.069 84 T HA 0.295 4.641 4.350 -0.006 0.000 0.252 84 T C 1.090 175.662 174.700 -0.213 0.000 1.053 84 T CA -0.268 61.681 62.100 -0.252 0.000 0.964 84 T CB -0.585 68.174 68.868 -0.182 0.000 1.005 84 T HN -0.016 nan 8.240 nan 0.000 0.532 85 G N 1.456 110.101 108.800 -0.259 0.000 2.614 85 G HA2 0.377 4.333 3.960 -0.006 0.000 0.239 85 G HA3 0.377 4.333 3.960 -0.006 0.000 0.239 85 G C -0.049 174.771 174.900 -0.133 0.000 1.240 85 G CA -0.533 44.463 45.100 -0.173 0.000 0.842 85 G HN 0.307 nan 8.290 nan 0.000 0.584 86 T N 0.880 115.374 114.554 -0.101 0.000 2.891 86 T HA -0.032 4.314 4.350 -0.006 0.000 0.296 86 T C 0.664 175.307 174.700 -0.094 0.000 1.025 86 T CA -0.034 62.014 62.100 -0.087 0.000 1.149 86 T CB 0.556 69.380 68.868 -0.074 0.000 1.007 86 T HN 0.402 nan 8.240 nan 0.000 0.528 87 L N 5.110 126.285 121.223 -0.080 0.000 2.562 87 L HA 0.106 4.442 4.340 -0.006 0.000 0.271 87 L C 0.848 177.675 176.870 -0.072 0.000 1.167 87 L CA 0.489 55.286 54.840 -0.071 0.000 0.917 87 L CB -0.143 41.884 42.059 -0.054 0.000 1.187 87 L HN 0.685 nan 8.230 nan 0.000 0.482 88 L N 4.867 126.042 121.223 -0.080 0.000 2.477 88 L HA 0.434 4.770 4.340 -0.006 0.000 0.220 88 L C 1.005 177.850 176.870 -0.042 0.000 1.106 88 L CA 0.374 55.161 54.840 -0.087 0.000 0.851 88 L CB -0.406 41.562 42.059 -0.152 0.000 0.994 88 L HN 0.836 nan 8.230 nan 0.000 0.462 89 G N -0.180 108.607 108.800 -0.021 0.000 2.338 89 G HA2 0.372 4.328 3.960 -0.006 0.000 0.295 89 G HA3 0.372 4.328 3.960 -0.006 0.000 0.295 89 G C -2.430 172.467 174.900 -0.004 0.000 1.461 89 G CA -0.467 44.634 45.100 0.001 0.000 0.817 89 G HN 0.023 nan 8.290 nan 0.000 0.556 90 D N -1.909 118.491 120.400 0.001 0.000 2.579 90 D HA 0.698 5.334 4.640 -0.006 0.000 0.257 90 D C -0.963 175.340 176.300 0.005 0.000 1.176 90 D CA -0.881 53.117 54.000 -0.003 0.000 0.914 90 D CB 1.798 42.596 40.800 -0.004 0.000 1.431 90 D HN 0.736 nan 8.370 nan 0.000 0.454 91 V N 0.335 120.253 119.914 0.007 0.000 2.686 91 V HA 0.366 4.482 4.120 -0.006 0.000 0.306 91 V C -0.667 175.442 176.094 0.026 0.000 1.065 91 V CA -0.911 61.398 62.300 0.014 0.000 0.894 91 V CB 1.671 33.500 31.823 0.009 0.000 1.004 91 V HN 0.477 nan 8.190 nan 0.000 0.424 92 Q N 2.673 122.487 119.800 0.022 0.000 2.267 92 Q HA 0.523 4.859 4.340 -0.006 0.000 0.255 92 Q C -0.737 175.276 176.000 0.021 0.000 0.923 92 Q CA -0.244 55.573 55.803 0.024 0.000 0.925 92 Q CB 2.214 30.961 28.738 0.015 0.000 1.195 92 Q HN 0.559 nan 8.270 nan 0.000 0.417 93 V N 6.116 126.047 119.914 0.027 0.000 2.378 93 V HA 0.361 4.478 4.120 -0.006 0.000 0.288 93 V C -2.042 174.044 176.094 -0.013 0.000 1.016 93 V CA -1.507 60.800 62.300 0.011 0.000 0.840 93 V CB 1.673 33.516 31.823 0.034 0.000 0.994 93 V HN 0.656 nan 8.190 nan 0.000 0.431 94 P HA 0.259 nan 4.420 nan 0.000 0.281 94 P C -0.613 176.616 177.300 -0.119 0.000 1.281 94 P CA -0.900 62.160 63.100 -0.066 0.000 0.811 94 P CB 0.862 32.524 31.700 -0.063 0.000 1.154 95 N N -0.458 118.153 118.700 -0.148 0.000 2.412 95 N HA 0.019 4.755 4.740 -0.006 0.000 0.258 95 N C 0.914 176.301 175.510 -0.204 0.000 1.236 95 N CA 0.570 53.489 53.050 -0.218 0.000 0.882 95 N CB 0.121 38.475 38.487 -0.222 0.000 1.066 95 N HN 0.401 nan 8.380 nan 0.000 0.465 96 T N 0.324 114.721 114.554 -0.262 0.000 3.044 96 T HA 0.326 4.672 4.350 -0.006 0.000 0.260 96 T C 1.177 175.737 174.700 -0.233 0.000 1.019 96 T CA 0.169 62.134 62.100 -0.226 0.000 0.921 96 T CB -0.032 68.685 68.868 -0.252 0.000 1.053 96 T HN 0.726 nan 8.240 nan 0.000 0.533 97 G N -0.195 108.440 108.800 -0.275 0.000 2.176 97 G HA2 0.284 4.240 3.960 -0.006 0.000 0.232 97 G HA3 0.284 4.240 3.960 -0.006 0.000 0.232 97 G C 0.472 175.196 174.900 -0.294 0.000 0.986 97 G CA -0.394 44.558 45.100 -0.246 0.000 0.643 97 G HN 1.680 nan 8.290 nan 0.000 0.522 98 G N -2.651 105.903 108.800 -0.410 0.000 2.340 98 G HA2 0.380 4.336 3.960 -0.006 0.000 0.298 98 G HA3 0.380 4.336 3.960 -0.006 0.000 0.298 98 G C 0.124 174.720 174.900 -0.507 0.000 1.498 98 G CA 0.143 44.975 45.100 -0.446 0.000 0.847 98 G HN 0.427 nan 8.290 nan 0.000 0.594 99 W N -0.427 120.701 121.300 -0.286 0.000 2.595 99 W HA 0.121 4.777 4.660 -0.008 0.000 0.257 99 W C 1.883 178.121 176.519 -0.468 0.000 1.267 99 W CA 0.587 57.712 57.345 -0.367 0.000 1.300 99 W CB 0.448 29.733 29.460 -0.291 0.000 1.120 99 W HN 0.322 nan 8.180 nan 0.000 0.618 100 Q N -0.101 119.601 119.800 -0.163 0.000 2.141 100 Q HA 0.123 4.459 4.340 -0.006 0.000 0.248 100 Q C -0.181 175.668 176.000 -0.251 0.000 0.834 100 Q CA 0.267 55.974 55.803 -0.161 0.000 1.096 100 Q CB 0.681 29.532 28.738 0.188 0.000 1.189 100 Q HN 0.180 nan 8.270 nan 0.000 0.471 101 Q N 0.299 119.835 119.800 -0.439 0.000 2.465 101 Q HA 0.191 4.527 4.340 -0.006 0.000 0.237 101 Q C -0.878 174.903 176.000 -0.365 0.000 1.051 101 Q CA 0.002 55.643 55.803 -0.270 0.000 0.874 101 Q CB 0.186 28.794 28.738 -0.218 0.000 1.207 101 Q HN 0.172 nan 8.270 nan 0.000 0.508 102 W N 1.771 123.052 121.300 -0.032 0.000 2.376 102 W HA 0.406 5.062 4.660 -0.007 0.000 0.322 102 W C 0.564 177.053 176.519 -0.050 0.000 1.160 102 W CA -0.306 57.010 57.345 -0.048 0.000 1.218 102 W CB 1.199 30.637 29.460 -0.038 0.000 1.205 102 W HN 0.347 nan 8.180 nan 0.000 0.559 103 Q N 0.509 120.400 119.800 0.152 0.000 2.456 103 Q HA 0.449 4.785 4.340 -0.006 0.000 0.284 103 Q C -1.032 174.994 176.000 0.044 0.000 1.061 103 Q CA -0.854 54.993 55.803 0.072 0.000 0.799 103 Q CB 2.752 31.492 28.738 0.004 0.000 1.445 103 Q HN 0.247 nan 8.270 nan 0.000 0.411 104 T N 1.312 115.884 114.554 0.031 0.000 2.767 104 T HA 0.536 4.882 4.350 -0.006 0.000 0.284 104 T C -0.467 174.242 174.700 0.015 0.000 0.973 104 T CA -0.546 61.554 62.100 0.000 0.000 0.996 104 T CB 0.730 69.644 68.868 0.076 0.000 0.927 104 T HN 0.398 nan 8.240 nan 0.000 0.456 105 V N 1.106 121.020 119.914 -0.001 0.000 3.046 105 V HA 1.016 5.133 4.120 -0.006 0.000 0.316 105 V C -0.143 175.965 176.094 0.022 0.000 1.104 105 V CA -0.973 61.335 62.300 0.012 0.000 1.006 105 V CB 1.861 33.687 31.823 0.004 0.000 1.058 105 V HN 0.958 nan 8.190 nan 0.000 0.440 106 T N -0.885 113.685 114.554 0.027 0.000 2.903 106 T HA 0.910 5.256 4.350 -0.006 0.000 0.299 106 T C -0.196 174.520 174.700 0.027 0.000 1.093 106 T CA -0.122 61.998 62.100 0.033 0.000 1.002 106 T CB 1.549 70.448 68.868 0.051 0.000 1.127 106 T HN 1.816 nan 8.240 nan 0.000 0.488 107 G N 1.113 109.930 108.800 0.028 0.000 2.696 107 G HA2 0.533 4.489 3.960 -0.006 0.000 0.295 107 G HA3 0.533 4.489 3.960 -0.006 0.000 0.295 107 G C -1.157 173.770 174.900 0.045 0.000 1.398 107 G CA -0.962 44.156 45.100 0.029 0.000 0.920 107 G HN 0.772 nan 8.290 nan 0.000 0.492 108 N N -0.369 118.358 118.700 0.045 0.000 2.508 108 N HA 0.406 5.142 4.740 -0.006 0.000 0.264 108 N C 0.263 175.809 175.510 0.061 0.000 1.216 108 N CA 0.167 53.251 53.050 0.057 0.000 0.943 108 N CB 1.991 40.503 38.487 0.041 0.000 1.113 108 N HN 0.657 nan 8.380 nan 0.000 0.447 109 V N -0.544 119.421 119.914 0.085 0.000 3.160 109 V HA 0.545 4.662 4.120 -0.006 0.000 0.310 109 V C -0.995 175.120 176.094 0.035 0.000 1.181 109 V CA -0.949 61.394 62.300 0.071 0.000 1.047 109 V CB 2.302 34.215 31.823 0.151 0.000 1.068 109 V HN 0.511 nan 8.190 nan 0.000 0.441 110 Q N 1.961 121.746 119.800 -0.024 0.000 2.337 110 Q HA 0.695 5.031 4.340 -0.006 0.000 0.264 110 Q C -1.445 174.464 176.000 -0.152 0.000 1.007 110 Q CA -0.284 55.487 55.803 -0.054 0.000 0.727 110 Q CB 2.300 31.013 28.738 -0.042 0.000 1.256 110 Q HN 0.780 nan 8.270 nan 0.000 0.467 111 I N 2.193 122.635 120.570 -0.214 0.000 2.468 111 I HA 0.251 4.418 4.170 -0.006 0.000 0.285 111 I C -0.093 175.853 176.117 -0.286 0.000 1.039 111 I CA -0.744 60.297 61.300 -0.431 0.000 1.074 111 I CB 1.925 39.392 38.000 -0.890 0.000 1.228 111 I HN 0.409 nan 8.210 nan 0.000 0.436 112 Q N 5.983 125.681 119.800 -0.170 0.000 2.312 112 Q HA 0.338 4.674 4.340 -0.006 0.000 0.236 112 Q C -2.311 173.721 176.000 0.054 0.000 0.965 112 Q CA -1.749 54.040 55.803 -0.023 0.000 0.894 112 Q CB 0.445 29.196 28.738 0.021 0.000 1.225 112 Q HN 0.287 nan 8.270 nan 0.000 0.478 113 P HA 0.082 nan 4.420 nan 0.000 0.265 113 P C -0.403 176.902 177.300 0.008 0.000 1.187 113 P CA 0.465 63.612 63.100 0.077 0.000 0.766 113 P CB 0.454 32.194 31.700 0.066 0.000 0.820 114 G N 0.667 109.381 108.800 -0.144 0.000 2.356 114 G HA2 0.303 4.259 3.960 -0.006 0.000 0.300 114 G HA3 0.303 4.259 3.960 -0.006 0.000 0.300 114 G C -1.601 172.979 174.900 -0.533 0.000 1.331 114 G CA -0.650 44.225 45.100 -0.375 0.000 0.905 114 G HN 0.396 nan 8.290 nan 0.000 0.587 115 T N 0.822 115.075 114.554 -0.502 0.000 2.779 115 T HA 0.710 5.056 4.350 -0.006 0.000 0.280 115 T C -1.191 173.266 174.700 -0.405 0.000 0.987 115 T CA 0.020 61.984 62.100 -0.227 0.000 0.966 115 T CB 0.839 69.734 68.868 0.044 0.000 0.933 115 T HN 0.432 nan 8.240 nan 0.000 0.442 116 Y N 0.168 120.557 120.300 0.148 0.000 2.581 116 Y HA 0.401 4.948 4.550 -0.006 0.000 0.345 116 Y C -0.191 175.787 175.900 0.130 0.000 1.036 116 Y CA -1.516 56.656 58.100 0.119 0.000 1.042 116 Y CB 1.322 39.840 38.460 0.097 0.000 1.289 116 Y HN 0.440 nan 8.280 nan 0.000 0.471 117 D N 1.856 122.427 120.400 0.285 0.000 2.365 117 D HA 0.280 4.917 4.640 -0.006 0.000 0.237 117 D C -0.742 175.678 176.300 0.200 0.000 1.190 117 D CA 0.057 54.168 54.000 0.185 0.000 0.867 117 D CB 1.257 42.149 40.800 0.154 0.000 1.050 117 D HN 0.142 nan 8.370 nan 0.000 0.491 118 V N 3.846 123.869 119.914 0.182 0.000 2.432 118 V HA 0.203 4.320 4.120 -0.006 0.000 0.275 118 V C -0.350 175.798 176.094 0.090 0.000 1.043 118 V CA -0.475 61.957 62.300 0.219 0.000 0.925 118 V CB 0.212 32.243 31.823 0.346 0.000 0.985 118 V HN 0.366 nan 8.190 nan 0.000 0.466 119 Y N 4.618 124.961 120.300 0.071 0.000 2.352 119 Y HA 0.599 5.147 4.550 -0.003 0.000 0.339 119 Y C -0.288 175.586 175.900 -0.043 0.000 0.992 119 Y CA -0.979 57.122 58.100 0.003 0.000 1.100 119 Y CB 1.766 40.113 38.460 -0.188 0.000 1.192 119 Y HN 0.371 nan 8.280 nan 0.000 0.458 120 L N 4.391 125.646 121.223 0.052 0.000 2.272 120 L HA 0.498 4.835 4.340 -0.006 0.000 0.289 120 L C -0.634 175.959 176.870 -0.463 0.000 1.032 120 L CA -0.686 54.008 54.840 -0.243 0.000 0.810 120 L CB 1.280 43.139 42.059 -0.333 0.000 1.205 120 L HN 0.356 nan 8.230 nan 0.000 0.422 121 V N 4.428 124.080 119.914 -0.436 0.000 2.409 121 V HA 0.459 4.576 4.120 -0.006 0.000 0.291 121 V C -0.386 175.481 176.094 -0.378 0.000 1.020 121 V CA -0.624 61.494 62.300 -0.304 0.000 0.848 121 V CB 1.243 33.013 31.823 -0.089 0.000 0.990 121 V HN 0.344 nan 8.190 nan 0.000 0.430 122 F N 4.374 124.399 119.950 0.126 0.000 2.404 122 F HA 0.704 5.227 4.527 -0.006 0.000 0.339 122 F C 0.516 176.352 175.800 0.059 0.000 1.105 122 F CA -0.634 57.414 58.000 0.080 0.000 1.087 122 F CB 1.287 40.333 39.000 0.076 0.000 1.143 122 F HN 0.233 nan 8.300 nan 0.000 0.491 123 K N 1.793 122.316 120.400 0.205 0.000 2.469 123 K HA 0.859 5.176 4.320 -0.006 0.000 0.254 123 K C -0.108 176.543 176.600 0.085 0.000 0.939 123 K CA -0.818 55.535 56.287 0.109 0.000 0.812 123 K CB 2.308 34.845 32.500 0.062 0.000 1.301 123 K HN 0.840 nan 8.250 nan 0.000 0.433 124 G N -0.087 108.734 108.800 0.035 0.000 2.344 124 G HA2 0.046 4.002 3.960 -0.006 0.000 0.282 124 G HA3 0.046 4.002 3.960 -0.006 0.000 0.282 124 G C -1.305 173.542 174.900 -0.089 0.000 1.281 124 G CA -0.577 44.524 45.100 0.001 0.000 0.877 124 G HN 0.399 nan 8.290 nan 0.000 0.494 125 S N 1.014 116.590 115.700 -0.208 0.000 2.560 125 S HA 0.421 4.887 4.470 -0.006 0.000 0.284 125 S C -0.648 173.716 174.600 -0.392 0.000 1.327 125 S CA -0.130 57.868 58.200 -0.337 0.000 1.055 125 S CB 1.155 64.009 63.200 -0.576 0.000 0.868 125 S HN 0.431 nan 8.310 nan 0.000 0.506 126 P HA 0.045 nan 4.420 nan 0.000 0.241 126 P C 0.351 177.535 177.300 -0.194 0.000 1.191 126 P CA 0.645 63.642 63.100 -0.171 0.000 0.771 126 P CB 0.073 31.721 31.700 -0.087 0.000 0.929 127 E N -0.588 119.436 120.200 -0.294 0.000 2.478 127 E HA 0.007 4.353 4.350 -0.006 0.000 0.194 127 E C -0.067 176.513 176.600 -0.035 0.000 1.045 127 E CA 0.348 56.666 56.400 -0.137 0.000 0.868 127 E CB -0.143 29.530 29.700 -0.046 0.000 0.885 127 E HN 0.473 nan 8.360 nan 0.000 0.505 128 Y N -1.871 118.451 120.300 0.036 0.000 2.581 128 Y HA 0.420 4.968 4.550 -0.004 0.000 0.337 128 Y C -0.975 174.963 175.900 0.063 0.000 1.108 128 Y CA -2.033 56.098 58.100 0.052 0.000 1.033 128 Y CB 0.394 38.885 38.460 0.052 0.000 1.318 128 Y HN -0.349 nan 8.280 nan 0.000 0.459 129 D N 1.599 122.175 120.400 0.292 0.000 2.399 129 D HA 0.240 4.876 4.640 -0.006 0.000 0.241 129 D C 0.605 177.145 176.300 0.400 0.000 1.133 129 D CA 0.090 54.207 54.000 0.196 0.000 0.890 129 D CB 1.280 42.072 40.800 -0.014 0.000 1.201 129 D HN 0.740 nan 8.370 nan 0.000 0.432 130 L N 0.708 122.077 121.223 0.243 0.000 2.286 130 L HA 0.258 4.594 4.340 -0.006 0.000 0.203 130 L C 0.866 177.862 176.870 0.210 0.000 1.068 130 L CA 0.476 55.463 54.840 0.245 0.000 0.811 130 L CB -0.120 42.017 42.059 0.130 0.000 0.989 130 L HN 0.511 nan 8.230 nan 0.000 0.467 131 M N -3.041 116.663 119.600 0.174 0.000 3.069 131 M HA 0.405 4.881 4.480 -0.006 0.000 0.274 131 M C -2.129 174.176 176.300 0.008 0.000 1.146 131 M CA -0.826 54.548 55.300 0.123 0.000 0.807 131 M CB 1.904 34.503 32.600 -0.001 0.000 1.621 131 M HN -0.282 nan 8.290 nan 0.000 0.521 132 N N 0.358 119.051 118.700 -0.011 0.000 2.335 132 N HA 0.845 5.581 4.740 -0.006 0.000 0.304 132 N C -1.679 173.913 175.510 0.137 0.000 1.135 132 N CA -0.451 52.598 53.050 -0.002 0.000 0.817 132 N CB 2.714 41.196 38.487 -0.008 0.000 1.294 132 N HN 0.559 nan 8.380 nan 0.000 0.497 133 V N 1.819 121.895 119.914 0.269 0.000 2.623 133 V HA 0.298 4.415 4.120 -0.006 0.000 0.304 133 V C 0.786 177.049 176.094 0.281 0.000 1.054 133 V CA -0.751 61.738 62.300 0.314 0.000 0.882 133 V CB 1.942 33.915 31.823 0.249 0.000 1.002 133 V HN 0.626 nan 8.190 nan 0.000 0.424 134 N N 3.588 122.322 118.700 0.057 0.000 2.333 134 N HA 0.140 4.877 4.740 -0.006 0.000 0.183 134 N C 0.042 175.568 175.510 0.027 0.000 1.030 134 N CA 1.062 53.983 53.050 -0.215 0.000 0.867 134 N CB 0.553 38.543 38.487 -0.827 0.000 1.027 134 N HN 0.780 nan 8.380 nan 0.000 0.435 135 W N -0.833 120.518 121.300 0.084 0.000 2.937 135 W HA 0.429 5.085 4.660 -0.006 0.000 0.360 135 W C -1.688 174.919 176.519 0.146 0.000 1.215 135 W CA -1.041 56.325 57.345 0.035 0.000 1.183 135 W CB 0.009 29.403 29.460 -0.110 0.000 1.458 135 W HN -0.122 nan 8.180 nan 0.000 0.574 136 F N 0.021 120.217 119.950 0.409 0.000 2.645 136 F HA 0.859 5.384 4.527 -0.004 0.000 0.310 136 F C -1.835 174.064 175.800 0.166 0.000 1.102 136 F CA -1.560 56.574 58.000 0.223 0.000 0.952 136 F CB 1.311 40.271 39.000 -0.067 0.000 1.326 136 F HN 0.384 nan 8.300 nan 0.000 0.456 137 V N 2.109 122.117 119.914 0.156 0.000 2.969 137 V HA 0.617 4.734 4.120 -0.006 0.000 0.304 137 V C -1.737 174.334 176.094 -0.039 0.000 1.192 137 V CA -0.911 61.402 62.300 0.021 0.000 0.962 137 V CB 2.042 33.886 31.823 0.035 0.000 1.045 137 V HN 0.751 nan 8.190 nan 0.000 0.428 138 F N 5.017 125.034 119.950 0.112 0.000 2.380 138 F HA 0.756 5.278 4.527 -0.008 0.000 0.321 138 F C 0.807 176.797 175.800 0.316 0.000 1.103 138 F CA -0.517 57.583 58.000 0.167 0.000 1.067 138 F CB 1.180 40.219 39.000 0.064 0.000 1.265 138 F HN 0.256 nan 8.300 nan 0.000 0.517 139 R N 0.921 121.758 120.500 0.562 0.000 2.628 139 R HA 0.770 5.107 4.340 -0.006 0.000 0.288 139 R C -0.764 175.803 176.300 0.444 0.000 0.980 139 R CA -0.992 55.374 56.100 0.444 0.000 0.891 139 R CB 1.960 32.410 30.300 0.250 0.000 1.188 139 R HN 0.756 nan 8.270 nan 0.000 0.450 140 A N 0.000 122.963 122.820 0.238 0.000 2.254 140 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 140 A CA 0.000 52.102 52.037 0.109 0.000 0.836 140 A CB 0.000 18.869 19.000 -0.219 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486