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 1jb5_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPIWEQIGSS FINHYYQLFD NDRTQLGAIY IDASCLTWEG QQFQGKAAIV DATA SEQUENCE EKLSSLPFQK IQHSITAQDH QPTPDSCIIS MVVGQLKADE DPIMGFHQMF DATA SEQUENCE LLKNINDAWV CTNDEFRLAL HNF 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 0.000 176.419 176.600 -0.301 0.000 0.988 4 K CA 0.000 56.176 56.287 -0.185 0.000 0.838 4 K CB 0.000 32.417 32.500 -0.139 0.000 1.064 5 P HA 0.063 nan 4.420 nan 0.000 0.269 5 P C 0.576 177.412 177.300 -0.773 0.000 1.209 5 P CA -0.033 62.575 63.100 -0.820 0.000 0.776 5 P CB 0.522 31.315 31.700 -1.512 0.000 0.876 6 I N 2.544 122.761 120.570 -0.589 0.000 2.194 6 I HA -0.217 3.953 4.170 0.000 0.000 0.246 6 I C 1.642 177.593 176.117 -0.276 0.000 1.093 6 I CA 1.502 62.616 61.300 -0.310 0.000 1.355 6 I CB -0.803 37.136 38.000 -0.102 0.000 1.046 6 I HN 0.585 nan 8.210 nan 0.000 0.413 7 W N 0.574 121.810 121.300 -0.107 0.000 2.363 7 W HA -0.114 4.546 4.660 0.000 0.000 0.296 7 W C 2.139 178.525 176.519 -0.221 0.000 1.212 7 W CA 1.307 58.550 57.345 -0.171 0.000 1.260 7 W CB -1.357 28.054 29.460 -0.082 0.000 1.131 7 W HN 0.214 nan 8.180 nan 0.000 0.530 8 E N 0.573 120.529 120.200 -0.405 0.000 2.072 8 E HA -0.238 4.112 4.350 0.000 0.000 0.190 8 E C 2.234 178.632 176.600 -0.336 0.000 0.982 8 E CA 1.602 57.853 56.400 -0.249 0.000 0.803 8 E CB -0.231 29.341 29.700 -0.213 0.000 0.755 8 E HN 0.501 nan 8.360 nan 0.000 0.453 9 Q N 0.109 119.723 119.800 -0.309 0.000 2.084 9 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 9 Q C 2.251 178.092 176.000 -0.265 0.000 0.978 9 Q CA 1.438 57.097 55.803 -0.241 0.000 0.844 9 Q CB -0.025 28.591 28.738 -0.202 0.000 0.898 9 Q HN 0.387 nan 8.270 nan 0.000 0.426 10 I N 0.063 120.437 120.570 -0.326 0.000 2.162 10 I HA -0.150 4.020 4.170 0.000 0.000 0.238 10 I C 2.412 178.281 176.117 -0.413 0.000 1.076 10 I CA 1.106 62.160 61.300 -0.411 0.000 1.353 10 I CB -0.727 36.874 38.000 -0.666 0.000 1.063 10 I HN 0.263 nan 8.210 nan 0.000 0.408 11 G N -0.242 108.253 108.800 -0.508 0.000 2.440 11 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 11 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 11 G C 1.795 176.384 174.900 -0.517 0.000 1.154 11 G CA 1.228 46.011 45.100 -0.527 0.000 0.767 11 G HN 0.380 nan 8.290 nan 0.000 0.552 12 S N 0.034 115.325 115.700 -0.681 0.000 2.368 12 S HA -0.150 4.320 4.470 0.000 0.000 0.225 12 S C 2.607 177.155 174.600 -0.087 0.000 1.030 12 S CA 1.912 59.970 58.200 -0.237 0.000 0.999 12 S CB -0.508 62.601 63.200 -0.152 0.000 0.844 12 S HN 0.396 nan 8.310 nan 0.000 0.459 13 S N -0.306 115.320 115.700 -0.124 0.000 2.382 13 S HA -0.091 4.379 4.470 0.000 0.000 0.228 13 S C 1.609 176.190 174.600 -0.031 0.000 1.027 13 S CA 1.350 59.507 58.200 -0.071 0.000 0.991 13 S CB -0.701 62.441 63.200 -0.097 0.000 0.823 13 S HN 0.649 nan 8.310 nan 0.000 0.469 14 F N 2.034 121.888 119.950 -0.159 0.000 2.113 14 F HA -0.014 4.513 4.527 0.000 0.000 0.297 14 F C 1.871 177.580 175.800 -0.152 0.000 1.103 14 F CA 1.317 59.242 58.000 -0.126 0.000 1.248 14 F CB -0.299 38.578 39.000 -0.205 0.000 0.999 14 F HN 0.178 nan 8.300 nan 0.000 0.475 15 I N 1.040 121.573 120.570 -0.062 0.000 2.127 15 I HA -0.347 3.823 4.170 0.000 0.000 0.241 15 I C 2.260 178.364 176.117 -0.020 0.000 1.075 15 I CA 1.804 63.020 61.300 -0.141 0.000 1.334 15 I CB -1.927 36.154 38.000 0.135 0.000 1.040 15 I HN 0.296 nan 8.210 nan 0.000 0.405 16 N N 0.504 119.239 118.700 0.058 0.000 2.104 16 N HA -0.282 4.458 4.740 0.000 0.000 0.190 16 N C 2.065 177.613 175.510 0.063 0.000 1.024 16 N CA 1.954 55.067 53.050 0.105 0.000 0.853 16 N CB -0.313 38.217 38.487 0.071 0.000 1.008 16 N HN 0.425 nan 8.380 nan 0.000 0.424 17 H N -0.971 118.008 119.070 -0.153 0.000 2.326 17 H HA -0.112 4.444 4.556 0.000 0.000 0.301 17 H C 1.891 177.059 175.328 -0.266 0.000 1.081 17 H CA 2.045 57.972 56.048 -0.201 0.000 1.334 17 H CB -0.975 28.630 29.762 -0.261 0.000 1.385 17 H HN 0.391 nan 8.280 nan 0.000 0.504 18 Y N 0.135 120.027 120.300 -0.681 0.000 2.081 18 Y HA -0.370 4.180 4.550 0.000 0.000 0.280 18 Y C 1.941 177.567 175.900 -0.458 0.000 1.163 18 Y CA 2.367 60.004 58.100 -0.771 0.000 1.135 18 Y CB -0.854 36.985 38.460 -1.036 0.000 0.970 18 Y HN 0.322 nan 8.280 nan 0.000 0.498 19 Y N -0.048 120.215 120.300 -0.062 0.000 2.421 19 Y HA -0.229 4.321 4.550 0.000 0.000 0.292 19 Y C 2.595 178.461 175.900 -0.057 0.000 1.136 19 Y CA 0.831 58.877 58.100 -0.091 0.000 1.255 19 Y CB -0.324 38.113 38.460 -0.039 0.000 0.991 19 Y HN 0.333 nan 8.280 nan 0.000 0.552 20 Q N 0.827 120.651 119.800 0.039 0.000 2.079 20 Q HA -0.129 4.212 4.340 0.000 0.000 0.200 20 Q C 1.693 177.663 176.000 -0.051 0.000 0.974 20 Q CA 1.702 57.520 55.803 0.024 0.000 0.840 20 Q CB -0.612 28.145 28.738 0.031 0.000 0.898 20 Q HN 0.483 nan 8.270 nan 0.000 0.430 21 L N -0.642 120.455 121.223 -0.210 0.000 2.005 21 L HA -0.058 4.282 4.340 0.000 0.000 0.207 21 L C 2.429 179.195 176.870 -0.172 0.000 1.072 21 L CA 1.562 56.250 54.840 -0.253 0.000 0.744 21 L CB -0.759 41.028 42.059 -0.454 0.000 0.895 21 L HN 0.293 nan 8.230 nan 0.000 0.433 22 F N 1.469 121.209 119.950 -0.350 0.000 2.120 22 F HA -0.305 4.222 4.527 0.000 0.000 0.300 22 F C 2.040 177.816 175.800 -0.040 0.000 1.095 22 F CA 1.689 59.550 58.000 -0.232 0.000 1.249 22 F CB 0.061 38.894 39.000 -0.278 0.000 0.995 22 F HN 0.189 nan 8.300 nan 0.000 0.480 23 D N -0.716 119.872 120.400 0.313 0.000 2.355 23 D HA -0.063 4.577 4.640 0.000 0.000 0.218 23 D C 1.418 177.785 176.300 0.111 0.000 1.004 23 D CA 0.559 54.703 54.000 0.240 0.000 0.880 23 D CB -0.163 40.761 40.800 0.208 0.000 0.911 23 D HN 0.368 nan 8.370 nan 0.000 0.528 24 N N -0.372 118.357 118.700 0.048 0.000 2.557 24 N HA -0.022 4.718 4.740 0.000 0.000 0.217 24 N C -0.497 174.997 175.510 -0.027 0.000 1.062 24 N CA 0.320 53.376 53.050 0.009 0.000 0.863 24 N CB 1.447 39.934 38.487 0.000 0.000 1.390 24 N HN -0.043 nan 8.380 nan 0.000 0.445 25 D N 0.093 120.449 120.400 -0.073 0.000 2.351 25 D HA 0.213 4.853 4.640 0.000 0.000 0.235 25 D C 0.442 176.631 176.300 -0.184 0.000 1.331 25 D CA -0.174 53.763 54.000 -0.105 0.000 0.959 25 D CB 0.744 41.496 40.800 -0.081 0.000 1.432 25 D HN -0.104 nan 8.370 nan 0.000 0.544 26 R N 0.129 120.476 120.500 -0.254 0.000 2.159 26 R HA -0.104 4.236 4.340 0.000 0.000 0.237 26 R C 1.787 177.907 176.300 -0.299 0.000 1.131 26 R CA 1.738 57.589 56.100 -0.415 0.000 0.982 26 R CB -0.250 29.724 30.300 -0.543 0.000 0.868 26 R HN 0.440 nan 8.270 nan 0.000 0.453 27 T N -1.995 112.438 114.554 -0.202 0.000 3.113 27 T HA -0.077 4.273 4.350 0.000 0.000 0.263 27 T C 1.578 176.208 174.700 -0.116 0.000 1.143 27 T CA 0.745 62.757 62.100 -0.147 0.000 1.090 27 T CB 0.107 68.910 68.868 -0.109 0.000 0.922 27 T HN 0.289 nan 8.240 nan 0.000 0.521 28 Q N -0.072 119.649 119.800 -0.133 0.000 2.408 28 Q HA 0.350 4.690 4.340 0.000 0.000 0.205 28 Q C 1.916 177.849 176.000 -0.112 0.000 0.919 28 Q CA 0.070 55.811 55.803 -0.104 0.000 0.932 28 Q CB -0.144 28.531 28.738 -0.105 0.000 1.058 28 Q HN 0.507 nan 8.270 nan 0.000 0.517 29 L N 0.025 121.158 121.223 -0.150 0.000 2.450 29 L HA -0.107 4.233 4.340 0.000 0.000 0.224 29 L C 2.114 179.028 176.870 0.074 0.000 1.149 29 L CA 0.696 55.472 54.840 -0.108 0.000 0.816 29 L CB -0.505 41.483 42.059 -0.118 0.000 0.932 29 L HN 0.333 nan 8.230 nan 0.000 0.449 30 G N -0.117 108.718 108.800 0.059 0.000 2.450 30 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 30 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 30 G C 1.759 176.729 174.900 0.116 0.000 1.130 30 G CA 0.741 45.910 45.100 0.114 0.000 0.760 30 G HN 0.487 nan 8.290 nan 0.000 0.557 31 A N 0.853 123.710 122.820 0.061 0.000 2.070 31 A HA 0.052 4.373 4.320 0.000 0.000 0.220 31 A C 2.037 179.680 177.584 0.097 0.000 1.159 31 A CA 1.565 53.644 52.037 0.070 0.000 0.656 31 A CB -0.275 18.759 19.000 0.058 0.000 0.800 31 A HN 0.816 nan 8.150 nan 0.000 0.453 32 I N -5.521 115.089 120.570 0.067 0.000 3.974 32 I HA 0.416 4.586 4.170 0.000 0.000 0.334 32 I C -0.225 175.908 176.117 0.027 0.000 1.437 32 I CA -0.771 60.585 61.300 0.092 0.000 1.113 32 I CB -0.606 37.443 38.000 0.081 0.000 1.063 32 I HN 0.143 nan 8.210 nan 0.000 0.400 33 Y N 1.487 121.902 120.300 0.190 0.000 2.536 33 Y HA 0.764 5.314 4.550 0.000 0.000 0.347 33 Y C 0.109 176.075 175.900 0.110 0.000 1.000 33 Y CA -1.328 56.871 58.100 0.164 0.000 1.051 33 Y CB 2.167 40.712 38.460 0.142 0.000 1.259 33 Y HN 0.055 nan 8.280 nan 0.000 0.468 34 I N -2.640 118.103 120.570 0.288 0.000 3.108 34 I HA 0.513 4.683 4.170 0.000 0.000 0.312 34 I C -0.057 176.137 176.117 0.128 0.000 1.095 34 I CA -0.935 60.463 61.300 0.163 0.000 1.000 34 I CB 1.825 39.896 38.000 0.118 0.000 1.229 34 I HN 0.439 nan 8.210 nan 0.000 0.454 35 D N 2.263 122.713 120.400 0.084 0.000 2.158 35 D HA -0.158 4.483 4.640 0.000 0.000 0.197 35 D C 1.884 178.220 176.300 0.061 0.000 0.995 35 D CA 2.073 56.109 54.000 0.061 0.000 0.846 35 D CB -0.060 40.766 40.800 0.044 0.000 0.941 35 D HN 0.715 nan 8.370 nan 0.000 0.456 36 A N 0.314 123.174 122.820 0.067 0.000 2.252 36 A HA 0.083 4.403 4.320 0.000 0.000 0.207 36 A C 0.963 178.599 177.584 0.085 0.000 1.194 36 A CA -0.000 52.075 52.037 0.064 0.000 0.809 36 A CB -0.038 18.994 19.000 0.055 0.000 0.814 36 A HN -0.018 nan 8.150 nan 0.000 0.482 37 S N -0.205 115.560 115.700 0.109 0.000 2.549 37 S HA 0.305 4.775 4.470 0.000 0.000 0.279 37 S C -0.073 174.586 174.600 0.099 0.000 1.321 37 S CA -0.177 58.111 58.200 0.146 0.000 1.054 37 S CB 0.354 63.696 63.200 0.236 0.000 0.899 37 S HN 0.446 nan 8.310 nan 0.000 0.497 38 C N 4.265 123.639 119.300 0.122 0.000 2.351 38 C HA 0.692 5.152 4.460 0.000 0.000 0.326 38 C C -0.170 174.907 174.990 0.144 0.000 1.272 38 C CA -0.794 58.292 59.018 0.113 0.000 1.650 38 C CB 0.201 28.002 27.740 0.101 0.000 2.257 38 C HN 0.781 nan 8.230 nan 0.000 0.505 39 L N 3.544 124.867 121.223 0.167 0.000 2.376 39 L HA 0.613 4.953 4.340 0.000 0.000 0.275 39 L C -0.246 176.827 176.870 0.339 0.000 0.987 39 L CA 0.382 55.363 54.840 0.236 0.000 0.828 39 L CB 1.687 43.844 42.059 0.163 0.000 1.249 39 L HN 0.712 nan 8.230 nan 0.000 0.409 40 T N 5.239 119.981 114.554 0.314 0.000 2.788 40 T HA 0.267 4.617 4.350 0.000 0.000 0.296 40 T C -1.254 173.704 174.700 0.431 0.000 1.009 40 T CA -0.044 62.245 62.100 0.316 0.000 0.949 40 T CB 0.415 69.391 68.868 0.180 0.000 0.946 40 T HN 0.570 nan 8.240 nan 0.000 0.453 41 W N 4.059 125.560 121.300 0.335 0.000 2.318 41 W HA 0.233 4.893 4.660 0.000 0.000 0.315 41 W C -0.335 176.390 176.519 0.343 0.000 1.033 41 W CA -0.564 57.007 57.345 0.376 0.000 1.275 41 W CB 0.451 30.100 29.460 0.315 0.000 1.250 41 W HN 0.655 nan 8.180 nan 0.000 0.421 42 E N 3.413 123.675 120.200 0.102 0.000 2.252 42 E HA -0.223 4.128 4.350 0.000 0.000 0.218 42 E C 1.078 177.769 176.600 0.152 0.000 1.253 42 E CA 1.723 58.173 56.400 0.083 0.000 0.705 42 E CB -1.268 28.517 29.700 0.141 0.000 1.172 42 E HN 1.021 nan 8.360 nan 0.000 0.369 43 G N -0.347 108.531 108.800 0.130 0.000 2.284 43 G HA2 -0.369 3.591 3.960 0.000 0.000 0.261 43 G HA3 -0.369 3.591 3.960 0.000 0.000 0.261 43 G C 0.280 175.252 174.900 0.120 0.000 0.997 43 G CA 0.684 45.847 45.100 0.105 0.000 0.621 43 G HN 0.362 nan 8.290 nan 0.000 0.534 44 Q N 1.276 121.200 119.800 0.206 0.000 2.267 44 Q HA 0.385 4.725 4.340 0.000 0.000 0.255 44 Q C 0.395 176.441 176.000 0.077 0.000 0.923 44 Q CA 0.008 55.887 55.803 0.126 0.000 0.925 44 Q CB 0.880 29.779 28.738 0.268 0.000 1.195 44 Q HN 0.797 nan 8.270 nan 0.000 0.417 45 Q N 1.708 121.378 119.800 -0.216 0.000 2.274 45 Q HA 0.689 5.029 4.340 0.000 0.000 0.260 45 Q C -1.146 174.529 176.000 -0.542 0.000 0.974 45 Q CA -0.516 55.185 55.803 -0.170 0.000 0.876 45 Q CB 1.219 29.920 28.738 -0.063 0.000 1.297 45 Q HN 0.329 nan 8.270 nan 0.000 0.446 46 F N 0.269 120.245 119.950 0.045 0.000 2.588 46 F HA 0.386 4.913 4.527 0.000 0.000 0.310 46 F C -0.403 175.393 175.800 -0.007 0.000 1.082 46 F CA -0.835 57.168 58.000 0.006 0.000 0.929 46 F CB 2.651 41.637 39.000 -0.022 0.000 1.254 46 F HN 0.601 nan 8.300 nan 0.000 0.455 47 Q N 1.362 121.253 119.800 0.152 0.000 2.337 47 Q HA 0.683 5.023 4.340 0.000 0.000 0.270 47 Q C -0.391 175.645 176.000 0.060 0.000 1.043 47 Q CA -0.337 55.516 55.803 0.084 0.000 0.794 47 Q CB 2.283 31.053 28.738 0.052 0.000 1.281 47 Q HN 1.175 nan 8.270 nan 0.000 0.446 48 G N 2.798 111.619 108.800 0.036 0.000 2.719 48 G HA2 -0.235 3.725 3.960 0.000 0.000 0.686 48 G HA3 -0.235 3.725 3.960 0.000 0.000 0.686 48 G C -0.008 174.880 174.900 -0.021 0.000 1.201 48 G CA -0.088 45.026 45.100 0.023 0.000 0.768 48 G HN 0.821 nan 8.290 nan 0.000 0.629 49 K N 0.966 121.371 120.400 0.008 0.000 2.034 49 K HA -0.108 4.212 4.320 0.000 0.000 0.214 49 K C 2.888 179.464 176.600 -0.039 0.000 1.051 49 K CA 2.827 59.118 56.287 0.006 0.000 0.931 49 K CB -0.371 32.177 32.500 0.080 0.000 0.715 49 K HN 1.285 nan 8.250 nan 0.000 0.446 50 A N 0.925 123.733 122.820 -0.019 0.000 1.865 50 A HA -0.131 4.190 4.320 0.000 0.000 0.217 50 A C 2.405 179.954 177.584 -0.058 0.000 1.191 50 A CA 2.217 54.235 52.037 -0.032 0.000 0.623 50 A CB -1.072 17.920 19.000 -0.012 0.000 0.826 50 A HN 0.564 nan 8.150 nan 0.000 0.444 51 A N -0.323 122.478 122.820 -0.032 0.000 1.902 51 A HA -0.067 4.254 4.320 0.000 0.000 0.217 51 A C 2.149 179.642 177.584 -0.151 0.000 1.181 51 A CA 1.522 53.551 52.037 -0.013 0.000 0.623 51 A CB -0.606 18.462 19.000 0.113 0.000 0.818 51 A HN 0.514 nan 8.150 nan 0.000 0.443 52 I N -0.539 119.914 120.570 -0.195 0.000 2.179 52 I HA -0.211 3.960 4.170 0.000 0.000 0.242 52 I C 2.342 178.232 176.117 -0.378 0.000 1.088 52 I CA 1.232 62.309 61.300 -0.370 0.000 1.357 52 I CB -0.356 37.328 38.000 -0.527 0.000 1.051 52 I HN 0.151 nan 8.210 nan 0.000 0.409 53 V N 0.976 120.738 119.914 -0.255 0.000 2.407 53 V HA -0.259 3.861 4.120 0.000 0.000 0.248 53 V C 2.575 178.518 176.094 -0.251 0.000 1.055 53 V CA 1.960 64.132 62.300 -0.214 0.000 1.049 53 V CB -0.770 30.982 31.823 -0.118 0.000 0.662 53 V HN 0.529 nan 8.190 nan 0.000 0.455 54 E N 1.425 121.492 120.200 -0.222 0.000 2.033 54 E HA -0.337 4.013 4.350 0.000 0.000 0.199 54 E C 2.234 178.654 176.600 -0.300 0.000 1.011 54 E CA 2.352 58.628 56.400 -0.206 0.000 0.815 54 E CB -0.235 29.380 29.700 -0.141 0.000 0.755 54 E HN 0.497 nan 8.360 nan 0.000 0.451 55 K N 0.882 121.011 120.400 -0.451 0.000 2.009 55 K HA -0.110 4.210 4.320 0.000 0.000 0.210 55 K C 2.515 178.752 176.600 -0.605 0.000 1.049 55 K CA 1.829 57.724 56.287 -0.653 0.000 0.929 55 K CB -0.801 30.915 32.500 -1.307 0.000 0.714 55 K HN 0.277 nan 8.250 nan 0.000 0.440 56 L N 0.365 121.225 121.223 -0.606 0.000 2.046 56 L HA -0.164 4.176 4.340 0.000 0.000 0.208 56 L C 2.343 178.931 176.870 -0.471 0.000 1.077 56 L CA 1.589 56.061 54.840 -0.614 0.000 0.747 56 L CB -0.545 41.164 42.059 -0.583 0.000 0.896 56 L HN 0.174 nan 8.230 nan 0.000 0.432 57 S N -0.336 115.140 115.700 -0.373 0.000 2.419 57 S HA -0.141 4.329 4.470 0.000 0.000 0.233 57 S C 2.101 176.564 174.600 -0.229 0.000 1.016 57 S CA 1.402 59.437 58.200 -0.275 0.000 0.974 57 S CB -0.203 62.868 63.200 -0.215 0.000 0.786 57 S HN 0.619 nan 8.310 nan 0.000 0.492 58 S N 1.215 116.764 115.700 -0.252 0.000 2.522 58 S HA 0.141 4.611 4.470 0.000 0.000 0.227 58 S C 0.561 175.021 174.600 -0.235 0.000 0.986 58 S CA -0.151 57.922 58.200 -0.212 0.000 0.929 58 S CB -0.694 62.391 63.200 -0.193 0.000 0.769 58 S HN 0.378 nan 8.310 nan 0.000 0.529 59 L N 3.260 124.324 121.223 -0.265 0.000 2.559 59 L HA 0.166 4.506 4.340 0.000 0.000 0.274 59 L C -1.798 174.783 176.870 -0.482 0.000 1.205 59 L CA -1.153 53.495 54.840 -0.320 0.000 0.907 59 L CB -0.255 41.781 42.059 -0.040 0.000 1.153 59 L HN 0.156 nan 8.230 nan 0.000 0.490 60 P HA 0.074 nan 4.420 nan 0.000 0.235 60 P C -0.920 175.982 177.300 -0.663 0.000 1.720 60 P CA 0.495 63.247 63.100 -0.580 0.000 1.003 60 P CB -0.529 30.914 31.700 -0.429 0.000 1.968 61 F N -0.437 119.520 119.950 0.012 0.000 2.588 61 F HA 0.372 4.899 4.527 0.000 0.000 0.310 61 F C 1.560 177.366 175.800 0.011 0.000 1.082 61 F CA -0.883 57.133 58.000 0.026 0.000 0.929 61 F CB 2.162 41.195 39.000 0.054 0.000 1.254 61 F HN -0.078 nan 8.300 nan 0.000 0.455 62 Q N 1.610 121.542 119.800 0.219 0.000 2.389 62 Q HA 0.167 4.508 4.340 0.000 0.000 0.201 62 Q C 0.002 176.066 176.000 0.107 0.000 0.956 62 Q CA 0.630 56.502 55.803 0.116 0.000 0.871 62 Q CB 0.422 29.207 28.738 0.078 0.000 0.990 62 Q HN 0.501 nan 8.270 nan 0.000 0.554 63 K N 1.051 121.512 120.400 0.100 0.000 2.265 63 K HA 0.429 4.749 4.320 0.000 0.000 0.267 63 K C -1.387 175.231 176.600 0.029 0.000 0.994 63 K CA -0.369 55.955 56.287 0.061 0.000 0.860 63 K CB 0.711 33.234 32.500 0.039 0.000 1.099 63 K HN 0.258 nan 8.250 nan 0.000 0.448 64 I N 3.607 124.198 120.570 0.035 0.000 2.465 64 I HA 0.236 4.407 4.170 0.000 0.000 0.291 64 I C -0.824 175.280 176.117 -0.021 0.000 1.014 64 I CA -0.775 60.504 61.300 -0.035 0.000 1.093 64 I CB 2.180 40.235 38.000 0.092 0.000 1.267 64 I HN 0.606 nan 8.210 nan 0.000 0.431 65 Q N 4.838 124.563 119.800 -0.125 0.000 2.294 65 Q HA 0.399 4.739 4.340 0.000 0.000 0.264 65 Q C -1.470 174.440 176.000 -0.151 0.000 0.992 65 Q CA -0.716 55.049 55.803 -0.063 0.000 0.747 65 Q CB 1.345 30.065 28.738 -0.030 0.000 1.262 65 Q HN 0.599 nan 8.270 nan 0.000 0.452 66 H N 0.552 119.557 119.070 -0.109 0.000 2.548 66 H HA 0.423 4.979 4.556 0.000 0.000 0.331 66 H C -0.702 174.576 175.328 -0.083 0.000 1.093 66 H CA 0.041 55.987 56.048 -0.171 0.000 1.367 66 H CB 1.668 31.144 29.762 -0.478 0.000 1.455 66 H HN 0.349 nan 8.280 nan 0.000 0.519 67 S N 3.174 118.941 115.700 0.111 0.000 2.530 67 S HA 0.367 4.837 4.470 0.000 0.000 0.322 67 S C -0.102 174.511 174.600 0.021 0.000 1.085 67 S CA -0.698 57.526 58.200 0.040 0.000 1.096 67 S CB 0.270 63.471 63.200 0.002 0.000 0.988 67 S HN 0.423 nan 8.310 nan 0.000 0.466 68 I N 3.229 123.790 120.570 -0.014 0.000 2.352 68 I HA 0.187 4.358 4.170 0.000 0.000 0.290 68 I C 1.677 177.747 176.117 -0.078 0.000 1.036 68 I CA -0.233 61.035 61.300 -0.054 0.000 1.336 68 I CB 1.479 39.482 38.000 0.005 0.000 1.407 68 I HN 0.705 nan 8.210 nan 0.000 0.497 69 T N 2.412 116.879 114.554 -0.144 0.000 3.023 69 T HA 0.426 4.776 4.350 0.000 0.000 0.249 69 T C 0.433 175.075 174.700 -0.097 0.000 1.050 69 T CA 0.189 62.216 62.100 -0.121 0.000 1.088 69 T CB 0.435 69.207 68.868 -0.159 0.000 0.946 69 T HN 0.656 nan 8.240 nan 0.000 0.480 70 A N 1.253 124.007 122.820 -0.110 0.000 2.566 70 A HA 0.677 4.997 4.320 0.000 0.000 0.297 70 A C -1.595 175.953 177.584 -0.061 0.000 1.059 70 A CA -1.137 50.855 52.037 -0.075 0.000 0.691 70 A CB 1.448 20.398 19.000 -0.084 0.000 1.282 70 A HN 0.586 nan 8.150 nan 0.000 0.401 71 Q N 1.363 121.135 119.800 -0.047 0.000 2.315 71 Q HA 0.704 5.044 4.340 0.000 0.000 0.273 71 Q C -1.930 173.937 176.000 -0.222 0.000 1.053 71 Q CA -0.881 54.865 55.803 -0.096 0.000 0.817 71 Q CB 2.676 31.415 28.738 0.002 0.000 1.326 71 Q HN 0.511 nan 8.270 nan 0.000 0.423 72 D N 1.965 122.158 120.400 -0.345 0.000 2.646 72 D HA 0.443 5.083 4.640 0.000 0.000 0.245 72 D C -0.884 175.136 176.300 -0.467 0.000 1.099 72 D CA -0.392 53.433 54.000 -0.291 0.000 0.849 72 D CB 1.573 42.313 40.800 -0.100 0.000 1.448 72 D HN 0.487 nan 8.370 nan 0.000 0.489 73 H N 0.881 120.040 119.070 0.149 0.000 2.717 73 H HA 0.482 5.038 4.556 0.000 0.000 0.366 73 H C -0.424 175.026 175.328 0.204 0.000 1.132 73 H CA -0.478 55.682 56.048 0.186 0.000 1.180 73 H CB 2.430 32.337 29.762 0.242 0.000 1.678 73 H HN 0.304 nan 8.280 nan 0.000 0.537 74 Q N 1.569 121.422 119.800 0.089 0.000 2.462 74 Q HA 0.361 4.701 4.340 0.000 0.000 0.285 74 Q C -2.891 172.802 176.000 -0.511 0.000 1.035 74 Q CA -1.950 53.629 55.803 -0.374 0.000 0.799 74 Q CB 3.908 32.509 28.738 -0.228 0.000 1.452 74 Q HN 0.377 nan 8.270 nan 0.000 0.404 75 P HA 0.136 nan 4.420 nan 0.000 0.290 75 P C -0.921 176.210 177.300 -0.283 0.000 1.275 75 P CA -0.303 62.509 63.100 -0.480 0.000 0.841 75 P CB 1.545 32.852 31.700 -0.654 0.000 1.042 76 T N -1.329 113.154 114.554 -0.118 0.000 2.943 76 T HA 0.434 4.784 4.350 0.000 0.000 0.284 76 T C -1.908 172.762 174.700 -0.050 0.000 1.015 76 T CA -2.136 59.920 62.100 -0.073 0.000 1.042 76 T CB 0.534 69.391 68.868 -0.018 0.000 1.055 76 T HN 0.108 nan 8.240 nan 0.000 0.500 77 P HA 0.045 nan 4.420 nan 0.000 0.225 77 P C 0.439 177.737 177.300 -0.003 0.000 1.148 77 P CA 0.738 63.823 63.100 -0.025 0.000 0.779 77 P CB 0.100 31.785 31.700 -0.024 0.000 0.780 78 D N -1.379 119.024 120.400 0.006 0.000 2.491 78 D HA 0.126 4.766 4.640 0.000 0.000 0.228 78 D C 0.053 176.374 176.300 0.036 0.000 1.183 78 D CA 0.026 54.035 54.000 0.016 0.000 0.827 78 D CB -0.074 40.734 40.800 0.013 0.000 0.989 78 D HN -0.138 nan 8.370 nan 0.000 0.494 79 S N -0.546 115.186 115.700 0.054 0.000 3.586 79 S HA -0.175 4.295 4.470 0.000 0.000 0.309 79 S C 0.469 175.185 174.600 0.193 0.000 1.195 79 S CA 0.252 58.519 58.200 0.111 0.000 0.895 79 S CB -1.945 61.305 63.200 0.083 0.000 0.983 79 S HN 0.429 nan 8.310 nan 0.000 0.563 80 C N 0.778 120.172 119.300 0.157 0.000 2.345 80 C HA 0.789 5.249 4.460 0.000 0.000 0.370 80 C C 0.699 175.797 174.990 0.181 0.000 1.209 80 C CA -0.784 58.371 59.018 0.229 0.000 2.133 80 C CB 0.709 28.526 27.740 0.129 0.000 2.293 80 C HN 0.596 nan 8.230 nan 0.000 0.544 81 I N 2.000 122.673 120.570 0.171 0.000 2.436 81 I HA 0.390 4.560 4.170 0.000 0.000 0.289 81 I C -0.742 175.403 176.117 0.047 0.000 1.010 81 I CA -0.298 61.025 61.300 0.038 0.000 1.098 81 I CB 1.395 39.320 38.000 -0.126 0.000 1.266 81 I HN 0.417 nan 8.210 nan 0.000 0.434 82 I N 5.839 126.437 120.570 0.046 0.000 2.339 82 I HA 0.385 4.555 4.170 0.000 0.000 0.290 82 I C -0.421 175.771 176.117 0.125 0.000 0.994 82 I CA 0.361 61.703 61.300 0.069 0.000 1.191 82 I CB 1.181 39.197 38.000 0.027 0.000 1.343 82 I HN 0.402 nan 8.210 nan 0.000 0.458 83 S N 7.872 123.685 115.700 0.189 0.000 2.482 83 S HA 0.745 5.215 4.470 0.000 0.000 0.303 83 S C -0.653 174.070 174.600 0.204 0.000 1.091 83 S CA -0.619 57.721 58.200 0.235 0.000 1.057 83 S CB 1.469 64.915 63.200 0.410 0.000 1.031 83 S HN 0.521 nan 8.310 nan 0.000 0.485 84 M N 2.778 122.421 119.600 0.071 0.000 2.253 84 M HA 0.552 5.033 4.480 0.000 0.000 0.314 84 M C -1.032 175.314 176.300 0.076 0.000 1.019 84 M CA -0.366 54.982 55.300 0.079 0.000 0.932 84 M CB 1.751 34.361 32.600 0.016 0.000 1.606 84 M HN 0.304 nan 8.290 nan 0.000 0.430 85 V N 3.380 123.393 119.914 0.165 0.000 2.735 85 V HA 0.867 4.987 4.120 0.000 0.000 0.310 85 V C -0.763 175.277 176.094 -0.090 0.000 1.061 85 V CA -0.812 61.569 62.300 0.135 0.000 0.913 85 V CB 2.410 34.503 31.823 0.450 0.000 1.005 85 V HN 0.651 nan 8.190 nan 0.000 0.428 86 V N 2.238 121.975 119.914 -0.295 0.000 2.789 86 V HA 1.049 5.169 4.120 0.000 0.000 0.311 86 V C 0.386 176.005 176.094 -0.792 0.000 1.073 86 V CA 0.276 62.199 62.300 -0.630 0.000 0.921 86 V CB 1.549 33.134 31.823 -0.397 0.000 1.009 86 V HN 1.213 nan 8.190 nan 0.000 0.426 87 G N 3.116 111.186 108.800 -1.216 0.000 2.348 87 G HA2 0.557 4.517 3.960 0.000 0.000 0.296 87 G HA3 0.557 4.517 3.960 0.000 0.000 0.296 87 G C -2.052 172.479 174.900 -0.614 0.000 1.258 87 G CA -0.542 44.077 45.100 -0.802 0.000 0.868 87 G HN 0.520 nan 8.290 nan 0.000 0.488 88 Q N -1.229 118.483 119.800 -0.147 0.000 2.351 88 Q HA 0.793 5.133 4.340 0.000 0.000 0.273 88 Q C -1.191 174.926 176.000 0.195 0.000 1.077 88 Q CA -0.630 55.172 55.803 -0.001 0.000 0.843 88 Q CB 2.672 31.356 28.738 -0.090 0.000 1.367 88 Q HN 0.584 nan 8.270 nan 0.000 0.449 89 L N 1.418 122.695 121.223 0.090 0.000 2.385 89 L HA 0.664 5.004 4.340 0.000 0.000 0.273 89 L C -1.740 175.046 176.870 -0.141 0.000 0.990 89 L CA -0.573 54.192 54.840 -0.125 0.000 0.821 89 L CB 1.702 43.637 42.059 -0.207 0.000 1.279 89 L HN 0.393 nan 8.230 nan 0.000 0.412 90 K N 4.270 124.549 120.400 -0.203 0.000 2.483 90 K HA 0.838 5.158 4.320 0.000 0.000 0.256 90 K C -1.517 174.946 176.600 -0.229 0.000 0.961 90 K CA -0.173 56.023 56.287 -0.151 0.000 0.873 90 K CB 1.558 34.008 32.500 -0.083 0.000 1.107 90 K HN 0.647 nan 8.250 nan 0.000 0.432 91 A N 4.739 127.391 122.820 -0.279 0.000 2.323 91 A HA 0.580 4.901 4.320 0.000 0.000 0.305 91 A C -0.313 177.195 177.584 -0.128 0.000 1.275 91 A CA -0.371 51.425 52.037 -0.402 0.000 0.804 91 A CB 0.100 18.384 19.000 -1.194 0.000 1.152 91 A HN 0.923 nan 8.150 nan 0.000 0.487 92 D N 1.425 121.810 120.400 -0.025 0.000 3.927 92 D HA -0.245 4.395 4.640 0.000 0.000 0.142 92 D C 0.668 176.989 176.300 0.036 0.000 0.830 92 D CA 2.079 56.108 54.000 0.047 0.000 1.091 92 D CB -0.482 40.394 40.800 0.127 0.000 0.495 92 D HN 0.764 nan 8.370 nan 0.000 0.489 93 E N 1.117 121.354 120.200 0.062 0.000 2.465 93 E HA 0.067 4.417 4.350 0.000 0.000 0.195 93 E C -0.619 176.016 176.600 0.057 0.000 1.028 93 E CA -0.179 56.252 56.400 0.052 0.000 0.899 93 E CB 0.214 29.947 29.700 0.054 0.000 1.032 93 E HN 0.196 nan 8.360 nan 0.000 0.468 94 D N 1.710 122.148 120.400 0.062 0.000 2.382 94 D HA 0.081 4.721 4.640 0.000 0.000 0.240 94 D C -2.347 173.982 176.300 0.047 0.000 1.146 94 D CA -1.361 52.681 54.000 0.070 0.000 0.897 94 D CB 0.615 41.460 40.800 0.075 0.000 1.197 94 D HN -0.055 nan 8.370 nan 0.000 0.432 95 P HA 0.066 nan 4.420 nan 0.000 0.269 95 P C -0.250 177.092 177.300 0.069 0.000 1.215 95 P CA -0.363 62.774 63.100 0.062 0.000 0.780 95 P CB 0.488 32.226 31.700 0.064 0.000 0.898 96 I N 2.773 123.395 120.570 0.086 0.000 2.710 96 I HA 0.086 4.256 4.170 0.000 0.000 0.286 96 I C 0.645 176.882 176.117 0.199 0.000 1.181 96 I CA 0.961 62.325 61.300 0.107 0.000 1.430 96 I CB -0.907 37.165 38.000 0.121 0.000 1.367 96 I HN 0.330 nan 8.210 nan 0.000 0.577 97 M N 4.319 124.002 119.600 0.138 0.000 2.446 97 M HA 0.484 4.965 4.480 0.000 0.000 0.294 97 M C 0.209 176.508 176.300 -0.002 0.000 1.158 97 M CA -0.547 54.845 55.300 0.152 0.000 0.899 97 M CB 2.467 35.140 32.600 0.121 0.000 1.687 97 M HN 0.673 nan 8.290 nan 0.000 0.455 98 G N 1.752 110.445 108.800 -0.179 0.000 2.476 98 G HA2 0.645 4.605 3.960 0.000 0.000 0.269 98 G HA3 0.645 4.605 3.960 0.000 0.000 0.269 98 G C -1.208 173.579 174.900 -0.189 0.000 1.195 98 G CA -0.254 44.649 45.100 -0.329 0.000 0.843 98 G HN 0.694 nan 8.290 nan 0.000 0.545 99 F N -0.256 119.442 119.950 -0.419 0.000 2.613 99 F HA 0.677 5.204 4.527 0.000 0.000 0.314 99 F C -0.771 174.643 175.800 -0.644 0.000 1.075 99 F CA -1.455 56.250 58.000 -0.493 0.000 0.945 99 F CB 1.730 40.533 39.000 -0.328 0.000 1.310 99 F HN 0.432 nan 8.300 nan 0.000 0.467 100 H N 1.833 120.781 119.070 -0.203 0.000 2.589 100 H HA 0.442 4.998 4.556 0.000 0.000 0.351 100 H C -1.557 173.774 175.328 0.005 0.000 1.074 100 H CA -0.602 55.343 56.048 -0.171 0.000 1.203 100 H CB 2.297 31.946 29.762 -0.188 0.000 1.558 100 H HN 0.846 nan 8.280 nan 0.000 0.522 101 Q N 3.204 123.130 119.800 0.211 0.000 2.284 101 Q HA 0.408 4.748 4.340 0.000 0.000 0.269 101 Q C -1.534 174.466 176.000 0.000 0.000 1.026 101 Q CA -0.714 55.179 55.803 0.150 0.000 0.831 101 Q CB 2.865 31.823 28.738 0.366 0.000 1.322 101 Q HN 0.673 nan 8.270 nan 0.000 0.419 102 M N 3.954 123.462 119.600 -0.154 0.000 2.383 102 M HA 0.640 5.121 4.480 0.000 0.000 0.325 102 M C -1.928 174.214 176.300 -0.263 0.000 1.092 102 M CA -0.402 54.846 55.300 -0.086 0.000 0.961 102 M CB 0.989 33.583 32.600 -0.010 0.000 1.672 102 M HN 0.593 nan 8.290 nan 0.000 0.438 103 F N 4.230 124.218 119.950 0.064 0.000 2.561 103 F HA 0.734 5.262 4.527 0.000 0.000 0.321 103 F C -1.073 174.720 175.800 -0.011 0.000 1.065 103 F CA -0.943 57.064 58.000 0.011 0.000 0.934 103 F CB 1.844 40.810 39.000 -0.056 0.000 1.215 103 F HN 0.476 nan 8.300 nan 0.000 0.471 104 L N 3.703 125.021 121.223 0.158 0.000 2.376 104 L HA 0.672 5.012 4.340 0.000 0.000 0.275 104 L C -1.607 175.282 176.870 0.032 0.000 0.987 104 L CA -0.565 54.327 54.840 0.088 0.000 0.828 104 L CB 1.394 43.504 42.059 0.085 0.000 1.249 104 L HN 0.511 nan 8.230 nan 0.000 0.409 105 L N 4.596 125.829 121.223 0.018 0.000 2.334 105 L HA 0.668 5.008 4.340 0.000 0.000 0.276 105 L C -0.426 176.640 176.870 0.326 0.000 1.014 105 L CA -0.739 54.135 54.840 0.056 0.000 0.815 105 L CB 1.842 43.839 42.059 -0.104 0.000 1.268 105 L HN 0.602 nan 8.230 nan 0.000 0.428 106 K N 1.753 122.292 120.400 0.232 0.000 2.464 106 K HA 0.317 4.637 4.320 0.000 0.000 0.253 106 K C -1.225 175.125 176.600 -0.416 0.000 0.933 106 K CA -0.744 55.536 56.287 -0.011 0.000 0.801 106 K CB 2.275 34.765 32.500 -0.017 0.000 1.271 106 K HN 0.593 nan 8.250 nan 0.000 0.430 107 N N 3.846 121.985 118.700 -0.934 0.000 2.406 107 N HA 0.297 5.038 4.740 0.000 0.000 0.251 107 N C -1.248 173.987 175.510 -0.459 0.000 1.069 107 N CA -0.305 52.127 53.050 -1.030 0.000 0.947 107 N CB 0.434 38.136 38.487 -1.309 0.000 1.111 107 N HN 0.404 nan 8.380 nan 0.000 0.497 108 I N 3.059 123.450 120.570 -0.299 0.000 2.468 108 I HA 0.239 4.409 4.170 0.000 0.000 0.284 108 I C -0.181 175.867 176.117 -0.114 0.000 1.038 108 I CA -0.704 60.501 61.300 -0.158 0.000 1.083 108 I CB 1.178 39.126 38.000 -0.087 0.000 1.223 108 I HN 0.752 nan 8.210 nan 0.000 0.443 109 N N 4.929 123.568 118.700 -0.101 0.000 2.806 109 N HA -0.163 4.577 4.740 0.000 0.000 0.248 109 N C -0.671 174.798 175.510 -0.068 0.000 1.081 109 N CA 0.239 53.250 53.050 -0.065 0.000 0.680 109 N CB -0.534 37.932 38.487 -0.035 0.000 0.941 109 N HN 0.769 nan 8.380 nan 0.000 0.554 110 D N -2.403 117.937 120.400 -0.100 0.000 2.882 110 D HA -0.220 4.420 4.640 0.000 0.000 0.229 110 D C -0.095 176.164 176.300 -0.068 0.000 1.167 110 D CA 1.628 55.578 54.000 -0.083 0.000 0.759 110 D CB -1.035 39.745 40.800 -0.033 0.000 1.088 110 D HN 0.646 nan 8.370 nan 0.000 0.425 111 A N -0.349 122.402 122.820 -0.117 0.000 2.427 111 A HA 0.520 4.840 4.320 0.000 0.000 0.298 111 A C -0.980 176.550 177.584 -0.089 0.000 1.036 111 A CA -0.703 51.316 52.037 -0.030 0.000 0.701 111 A CB 0.972 19.987 19.000 0.025 0.000 1.250 111 A HN 0.112 nan 8.150 nan 0.000 0.412 112 W N 2.676 124.018 121.300 0.070 0.000 2.388 112 W HA 0.464 5.124 4.660 0.000 0.000 0.308 112 W C 0.402 176.981 176.519 0.099 0.000 1.263 112 W CA 0.121 57.499 57.345 0.055 0.000 1.286 112 W CB 1.523 31.019 29.460 0.060 0.000 1.294 112 W HN 0.695 nan 8.180 nan 0.000 0.493 113 V N 1.536 121.565 119.914 0.192 0.000 3.019 113 V HA 0.577 4.697 4.120 0.000 0.000 0.317 113 V C -0.562 175.552 176.094 0.035 0.000 1.094 113 V CA -1.676 60.724 62.300 0.166 0.000 1.000 113 V CB 1.404 33.303 31.823 0.126 0.000 1.060 113 V HN 0.518 nan 8.190 nan 0.000 0.443 114 C N 3.317 122.646 119.300 0.049 0.000 2.265 114 C HA 0.622 5.082 4.460 0.000 0.000 0.332 114 C C 1.817 176.936 174.990 0.215 0.000 1.248 114 C CA 0.556 59.600 59.018 0.043 0.000 1.727 114 C CB -0.072 27.733 27.740 0.108 0.000 2.348 114 C HN 1.223 nan 8.230 nan 0.000 0.519 115 T N 1.797 116.446 114.554 0.159 0.000 3.057 115 T HA 0.195 4.545 4.350 0.000 0.000 0.254 115 T C 0.411 175.219 174.700 0.180 0.000 1.094 115 T CA 0.380 62.581 62.100 0.167 0.000 1.088 115 T CB -0.176 68.755 68.868 0.104 0.000 0.934 115 T HN 0.766 nan 8.240 nan 0.000 0.497 116 N N 1.469 120.280 118.700 0.185 0.000 2.336 116 N HA 0.408 5.148 4.740 0.000 0.000 0.290 116 N C -2.351 173.265 175.510 0.178 0.000 1.058 116 N CA -0.406 52.744 53.050 0.166 0.000 0.865 116 N CB 2.507 41.060 38.487 0.109 0.000 1.581 116 N HN 0.244 nan 8.380 nan 0.000 0.480 117 D N 1.224 121.733 120.400 0.182 0.000 2.896 117 D HA 0.323 4.964 4.640 0.000 0.000 0.241 117 D C -1.344 175.020 176.300 0.107 0.000 1.188 117 D CA -0.093 53.974 54.000 0.110 0.000 0.879 117 D CB 1.608 42.579 40.800 0.284 0.000 1.553 117 D HN 0.339 nan 8.370 nan 0.000 0.515 118 E N 2.465 122.675 120.200 0.017 0.000 2.260 118 E HA 0.386 4.737 4.350 0.000 0.000 0.266 118 E C -1.396 175.261 176.600 0.095 0.000 0.887 118 E CA -0.832 55.620 56.400 0.086 0.000 0.777 118 E CB 2.118 31.845 29.700 0.045 0.000 1.205 118 E HN 0.331 nan 8.360 nan 0.000 0.414 119 F N 2.806 122.730 119.950 -0.043 0.000 2.520 119 F HA 0.607 5.134 4.527 0.000 0.000 0.322 119 F C -0.894 174.769 175.800 -0.229 0.000 1.103 119 F CA -0.498 57.397 58.000 -0.174 0.000 0.926 119 F CB 1.249 40.008 39.000 -0.401 0.000 1.154 119 F HN 0.268 nan 8.300 nan 0.000 0.453 120 R N 6.006 125.998 120.500 -0.846 0.000 2.566 120 R HA 0.539 4.879 4.340 0.000 0.000 0.271 120 R C -1.771 174.116 176.300 -0.689 0.000 1.071 120 R CA -0.811 54.925 56.100 -0.607 0.000 0.915 120 R CB 2.170 32.325 30.300 -0.240 0.000 1.228 120 R HN 0.725 nan 8.270 nan 0.000 0.449 121 L N 1.676 122.617 121.223 -0.471 0.000 2.375 121 L HA 0.715 5.056 4.340 0.000 0.000 0.268 121 L C 0.157 176.985 176.870 -0.070 0.000 1.058 121 L CA -0.760 53.929 54.840 -0.252 0.000 0.803 121 L CB 1.689 43.686 42.059 -0.103 0.000 1.212 121 L HN 0.646 nan 8.230 nan 0.000 0.451 122 A N 1.620 124.437 122.820 -0.004 0.000 2.324 122 A HA 0.603 4.923 4.320 0.000 0.000 0.330 122 A C -0.070 177.566 177.584 0.086 0.000 1.165 122 A CA -0.668 51.401 52.037 0.053 0.000 0.813 122 A CB 0.711 19.757 19.000 0.077 0.000 1.197 122 A HN 0.741 nan 8.150 nan 0.000 0.484 123 L N 2.116 123.388 121.223 0.082 0.000 2.858 123 L HA 0.063 4.403 4.340 0.000 0.000 0.243 123 L C 0.535 177.477 176.870 0.120 0.000 1.416 123 L CA -0.289 54.602 54.840 0.086 0.000 1.182 123 L CB -1.473 40.621 42.059 0.058 0.000 1.564 123 L HN 0.762 nan 8.230 nan 0.000 0.436 124 H N 2.900 121.991 119.070 0.035 0.000 3.991 124 H HA -0.033 4.523 4.556 0.000 0.000 0.212 124 H C 0.641 176.013 175.328 0.072 0.000 1.175 124 H CA -0.359 55.715 56.048 0.043 0.000 1.482 124 H CB -0.489 29.287 29.762 0.023 0.000 1.690 124 H HN 0.608 nan 8.280 nan 0.000 0.673 125 N N 2.369 121.015 118.700 -0.090 0.000 2.317 125 N HA 0.318 5.059 4.740 0.000 0.000 0.245 125 N C -0.419 175.023 175.510 -0.113 0.000 1.294 125 N CA -0.354 52.645 53.050 -0.085 0.000 0.924 125 N CB 1.183 39.653 38.487 -0.028 0.000 1.186 125 N HN 0.439 nan 8.380 nan 0.000 0.495 126 F N 0.000 119.834 119.950 -0.194 0.000 2.286 126 F HA 0.000 4.527 4.527 0.000 0.000 0.279 126 F CA 0.000 57.900 58.000 -0.166 0.000 1.383 126 F CB 0.000 38.860 39.000 -0.233 0.000 1.145 126 F HN 0.000 nan 8.300 nan 0.000 0.574