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 1ijl_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLIQFETLIM KVVKKSGMFW YSAYGcYcGW GGHGRPQDAT DRccFVHDcc DATA SEQUENCE YGKVTGcDPK MDSYTYSEEN GDIVcGGDDP cKREIcEcDR VAADcFRDNL DATA SEQUENCE DTYNSDTYWR YPRQDcEESP EPc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.729 174.600 0.216 0.000 1.055 1 S CA 0.000 58.243 58.200 0.072 0.000 1.107 1 S CB 0.000 63.203 63.200 0.006 0.000 0.593 2 L N 1.066 122.455 121.223 0.278 0.000 2.189 2 L HA -0.149 4.191 4.340 -0.001 0.000 0.214 2 L C 2.216 179.253 176.870 0.278 0.000 1.097 2 L CA 1.694 56.766 54.840 0.387 0.000 0.764 2 L CB -1.028 41.258 42.059 0.379 0.000 0.900 2 L HN 0.704 nan 8.230 nan 0.000 0.436 3 I N -1.236 119.437 120.570 0.171 0.000 2.252 3 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 3 I C 2.433 178.621 176.117 0.118 0.000 1.102 3 I CA 1.227 62.594 61.300 0.112 0.000 1.385 3 I CB -0.572 37.468 38.000 0.067 0.000 1.064 3 I HN 0.301 nan 8.210 nan 0.000 0.414 4 Q N 0.674 120.545 119.800 0.119 0.000 2.083 4 Q HA -0.143 4.197 4.340 -0.001 0.000 0.198 4 Q C 2.294 178.450 176.000 0.259 0.000 0.969 4 Q CA 1.595 57.475 55.803 0.129 0.000 0.838 4 Q CB -0.233 28.453 28.738 -0.087 0.000 0.900 4 Q HN 0.552 nan 8.270 nan 0.000 0.436 5 F N 1.749 121.802 119.950 0.171 0.000 2.126 5 F HA -0.277 4.250 4.527 -0.001 0.000 0.299 5 F C 2.260 178.115 175.800 0.092 0.000 1.096 5 F CA 1.247 59.350 58.000 0.171 0.000 1.255 5 F CB 0.193 39.330 39.000 0.229 0.000 0.997 5 F HN 0.120 nan 8.300 nan 0.000 0.479 6 E N -0.427 119.783 120.200 0.017 0.000 2.110 6 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 6 E C 1.855 178.424 176.600 -0.052 0.000 0.988 6 E CA 1.732 58.061 56.400 -0.117 0.000 0.804 6 E CB -0.032 29.655 29.700 -0.021 0.000 0.745 6 E HN 0.375 nan 8.360 nan 0.000 0.458 7 T N 0.769 115.340 114.554 0.027 0.000 2.985 7 T HA -0.062 4.287 4.350 -0.001 0.000 0.266 7 T C 1.634 176.349 174.700 0.025 0.000 1.076 7 T CA 0.298 62.426 62.100 0.046 0.000 1.135 7 T CB 0.007 68.934 68.868 0.097 0.000 0.890 7 T HN 0.042 nan 8.240 nan 0.000 0.480 8 L N 0.751 121.982 121.223 0.013 0.000 2.156 8 L HA 0.182 4.522 4.340 -0.001 0.000 0.208 8 L C 2.127 178.992 176.870 -0.008 0.000 1.095 8 L CA 1.177 56.007 54.840 -0.017 0.000 0.770 8 L CB -0.508 41.571 42.059 0.033 0.000 0.914 8 L HN 0.289 nan 8.230 nan 0.000 0.439 9 I N -1.494 119.048 120.570 -0.047 0.000 2.252 9 I HA -0.320 3.850 4.170 -0.001 0.000 0.245 9 I C 2.326 178.438 176.117 -0.009 0.000 1.102 9 I CA 1.265 62.530 61.300 -0.058 0.000 1.385 9 I CB -0.302 37.589 38.000 -0.182 0.000 1.064 9 I HN 0.242 nan 8.210 nan 0.000 0.414 10 M N 0.244 119.846 119.600 0.003 0.000 2.175 10 M HA -0.170 4.310 4.480 -0.001 0.000 0.264 10 M C 2.248 178.569 176.300 0.035 0.000 1.063 10 M CA 1.745 57.066 55.300 0.035 0.000 1.119 10 M CB -0.458 32.168 32.600 0.044 0.000 1.377 10 M HN 0.096 nan 8.290 nan 0.000 0.415 11 K N 0.035 120.454 120.400 0.030 0.000 2.025 11 K HA -0.064 4.255 4.320 -0.001 0.000 0.207 11 K C 1.959 178.574 176.600 0.025 0.000 1.049 11 K CA 1.127 57.435 56.287 0.035 0.000 0.933 11 K CB -0.033 32.492 32.500 0.041 0.000 0.714 11 K HN 0.135 nan 8.250 nan 0.000 0.438 12 V N 0.493 120.416 119.914 0.014 0.000 2.379 12 V HA -0.125 3.994 4.120 -0.001 0.000 0.243 12 V C 1.996 178.100 176.094 0.016 0.000 1.035 12 V CA 1.178 63.485 62.300 0.011 0.000 1.035 12 V CB 0.214 32.038 31.823 0.001 0.000 0.673 12 V HN 0.035 nan 8.190 nan 0.000 0.457 13 V N -1.119 118.807 119.914 0.021 0.000 3.235 13 V HA 0.088 4.207 4.120 -0.001 0.000 0.259 13 V C 1.022 177.125 176.094 0.015 0.000 1.133 13 V CA 0.320 62.634 62.300 0.023 0.000 1.128 13 V CB -0.932 30.910 31.823 0.032 0.000 0.757 13 V HN 0.650 nan 8.190 nan 0.000 0.469 14 K N 0.423 120.837 120.400 0.024 0.000 3.150 14 K HA -0.204 4.115 4.320 -0.001 0.000 0.267 14 K C -0.082 176.541 176.600 0.038 0.000 1.028 14 K CA 0.689 56.993 56.287 0.029 0.000 0.753 14 K CB -1.099 31.410 32.500 0.015 0.000 1.288 14 K HN 0.530 nan 8.250 nan 0.000 0.473 15 K N -0.213 120.231 120.400 0.073 0.000 2.548 15 K HA 0.284 4.604 4.320 -0.001 0.000 0.282 15 K C -0.835 175.897 176.600 0.221 0.000 1.006 15 K CA -0.754 55.620 56.287 0.145 0.000 0.892 15 K CB 2.187 34.736 32.500 0.082 0.000 1.499 15 K HN 0.011 nan 8.250 nan 0.000 0.433 16 S N 0.023 115.943 115.700 0.366 0.000 2.439 16 S HA 0.222 4.691 4.470 -0.001 0.000 0.282 16 S C 0.998 175.778 174.600 0.300 0.000 1.170 16 S CA -0.133 58.233 58.200 0.276 0.000 1.054 16 S CB 0.517 63.892 63.200 0.292 0.000 0.956 16 S HN 0.726 nan 8.310 nan 0.000 0.490 17 G N 4.617 113.510 108.800 0.155 0.000 2.421 17 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.217 17 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.217 17 G C 1.225 176.192 174.900 0.111 0.000 1.143 17 G CA 0.452 45.654 45.100 0.169 0.000 0.784 17 G HN 0.714 nan 8.290 nan 0.000 0.541 18 M N -0.672 118.872 119.600 -0.094 0.000 2.229 18 M HA 0.201 4.680 4.480 -0.001 0.000 0.264 18 M C 1.337 177.469 176.300 -0.280 0.000 1.063 18 M CA 1.274 56.402 55.300 -0.286 0.000 1.114 18 M CB 0.044 32.263 32.600 -0.634 0.000 1.387 18 M HN 0.240 nan 8.290 nan 0.000 0.420 19 F N -2.646 117.289 119.950 -0.025 0.000 2.695 19 F HA 0.128 4.654 4.527 -0.001 0.000 0.303 19 F C 0.813 176.281 175.800 -0.554 0.000 1.091 19 F CA -0.206 57.632 58.000 -0.270 0.000 1.300 19 F CB 0.267 38.944 39.000 -0.538 0.000 1.071 19 F HN 0.200 nan 8.300 nan 0.000 0.578 20 W N -3.170 118.207 121.300 0.128 0.000 2.782 20 W HA 0.155 4.814 4.660 -0.001 0.000 0.268 20 W C 0.435 176.891 176.519 -0.106 0.000 1.043 20 W CA -0.016 57.259 57.345 -0.116 0.000 1.387 20 W CB 0.475 29.656 29.460 -0.465 0.000 0.904 20 W HN -0.138 nan 8.180 nan 0.000 0.625 21 Y N -0.408 120.155 120.300 0.439 0.000 2.717 21 Y HA 0.113 4.662 4.550 -0.001 0.000 0.250 21 Y C 1.762 177.770 175.900 0.180 0.000 1.149 21 Y CA -0.008 58.208 58.100 0.194 0.000 1.211 21 Y CB 0.066 38.383 38.460 -0.237 0.000 1.289 21 Y HN -0.172 nan 8.280 nan 0.000 0.552 22 S N -0.679 115.221 115.700 0.333 0.000 2.556 22 S HA 0.551 5.020 4.470 -0.001 0.000 0.216 22 S C 1.059 175.661 174.600 0.004 0.000 0.970 22 S CA 0.311 58.615 58.200 0.174 0.000 0.912 22 S CB 0.389 63.672 63.200 0.137 0.000 0.790 22 S HN 0.208 nan 8.310 nan 0.000 0.504 23 A N 0.250 122.936 122.820 -0.225 0.000 2.816 23 A HA 0.432 4.752 4.320 -0.001 0.000 0.208 23 A C -0.763 176.570 177.584 -0.418 0.000 0.896 23 A CA -0.517 51.233 52.037 -0.477 0.000 1.183 23 A CB -0.264 18.183 19.000 -0.921 0.000 1.249 23 A HN 0.500 nan 8.150 nan 0.000 0.484 24 Y N 0.754 120.970 120.300 -0.140 0.000 2.330 24 Y HA 0.484 5.033 4.550 -0.001 0.000 0.336 24 Y C 1.125 177.048 175.900 0.039 0.000 1.036 24 Y CA 0.916 59.034 58.100 0.030 0.000 1.125 24 Y CB 1.082 39.646 38.460 0.173 0.000 1.194 24 Y HN 1.114 nan 8.280 nan 0.000 0.469 25 G N 2.862 111.510 108.800 -0.253 0.000 2.582 25 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.288 25 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.288 25 G C 0.671 175.583 174.900 0.019 0.000 1.247 25 G CA 0.165 45.131 45.100 -0.223 0.000 0.972 25 G HN 0.850 nan 8.290 nan 0.000 0.557 26 c N -1.308 117.319 118.600 0.045 0.000 2.780 26 c HA 0.480 5.049 4.570 -0.001 0.000 0.267 26 c C 1.829 175.781 174.090 -0.230 0.000 1.266 26 c CA 1.174 57.486 56.329 -0.029 0.000 1.709 26 c CB -0.910 41.586 42.510 -0.024 0.000 1.975 26 c HN 0.494 nan 8.230 nan 0.000 0.582 27 Y N -1.806 118.585 120.300 0.152 0.000 2.425 27 Y HA 0.255 4.804 4.550 -0.001 0.000 0.261 27 Y C 1.319 177.327 175.900 0.180 0.000 1.084 27 Y CA -0.278 57.926 58.100 0.173 0.000 1.248 27 Y CB -0.063 38.533 38.460 0.226 0.000 1.270 27 Y HN 0.058 nan 8.280 nan 0.000 0.524 28 c N 2.528 121.334 118.600 0.344 0.000 2.345 28 c HA 0.685 5.254 4.570 -0.001 0.000 0.349 28 c C 1.040 175.268 174.090 0.230 0.000 1.130 28 c CA 0.325 56.853 56.329 0.331 0.000 1.574 28 c CB -1.542 41.219 42.510 0.418 0.000 2.108 28 c HN 0.698 nan 8.230 nan 0.000 0.516 29 G N 2.481 111.405 108.800 0.206 0.000 2.369 29 G HA2 0.109 4.068 3.960 -0.001 0.000 0.293 29 G HA3 0.109 4.068 3.960 -0.001 0.000 0.293 29 G C -1.300 173.725 174.900 0.208 0.000 1.301 29 G CA -0.777 44.436 45.100 0.189 0.000 0.913 29 G HN 0.584 nan 8.290 nan 0.000 0.540 30 W N 2.037 123.384 121.300 0.078 0.000 2.368 30 W HA 0.435 5.094 4.660 -0.001 0.000 0.316 30 W C 1.014 177.579 176.519 0.077 0.000 1.375 30 W CA 2.371 59.769 57.345 0.089 0.000 1.261 30 W CB 0.296 29.796 29.460 0.067 0.000 1.298 30 W HN 2.054 nan 8.180 nan 0.000 0.539 31 G N 2.934 111.587 108.800 -0.244 0.000 2.499 31 G HA2 0.272 4.232 3.960 -0.001 0.000 0.232 31 G HA3 0.272 4.232 3.960 -0.001 0.000 0.232 31 G C -0.249 174.645 174.900 -0.009 0.000 1.251 31 G CA -0.166 44.890 45.100 -0.074 0.000 0.917 31 G HN 1.601 nan 8.290 nan 0.000 0.580 32 G N -1.669 107.117 108.800 -0.024 0.000 2.343 32 G HA2 0.639 4.598 3.960 -0.001 0.000 0.298 32 G HA3 0.639 4.598 3.960 -0.001 0.000 0.298 32 G C -1.254 173.528 174.900 -0.197 0.000 1.644 32 G CA 0.638 45.575 45.100 -0.272 0.000 0.958 32 G HN 2.215 nan 8.290 nan 0.000 0.702 33 H N -0.254 118.446 119.070 -0.616 0.000 2.987 33 H HA 0.637 5.192 4.556 -0.001 0.000 0.316 33 H C 0.602 175.816 175.328 -0.191 0.000 1.380 33 H CA 1.087 57.022 56.048 -0.189 0.000 1.160 33 H CB 1.776 31.489 29.762 -0.080 0.000 1.865 33 H HN 2.517 nan 8.280 nan 0.000 0.521 34 G N 2.249 111.013 108.800 -0.061 0.000 2.542 34 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.235 34 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.235 34 G C -0.852 174.156 174.900 0.180 0.000 1.286 34 G CA -0.159 44.989 45.100 0.080 0.000 0.904 34 G HN 0.678 nan 8.290 nan 0.000 0.577 35 R N 0.627 121.221 120.500 0.157 0.000 2.637 35 R HA 0.512 4.851 4.340 -0.001 0.000 0.291 35 R C -2.628 173.755 176.300 0.137 0.000 0.963 35 R CA -1.698 54.458 56.100 0.094 0.000 0.901 35 R CB 1.957 32.253 30.300 -0.007 0.000 1.160 35 R HN 0.290 nan 8.270 nan 0.000 0.457 36 P HA 0.006 nan 4.420 nan 0.000 0.267 36 P C -0.004 177.248 177.300 -0.080 0.000 1.205 36 P CA -0.009 63.104 63.100 0.022 0.000 0.765 36 P CB 0.769 32.365 31.700 -0.174 0.000 0.828 37 Q N 1.674 121.363 119.800 -0.186 0.000 2.398 37 Q HA 0.032 4.372 4.340 -0.001 0.000 0.204 37 Q C 0.434 176.206 176.000 -0.381 0.000 0.932 37 Q CA 1.200 56.780 55.803 -0.372 0.000 0.916 37 Q CB -0.053 28.190 28.738 -0.825 0.000 1.024 37 Q HN 0.649 nan 8.270 nan 0.000 0.504 38 D N -2.766 117.468 120.400 -0.277 0.000 3.145 38 D HA 0.258 4.898 4.640 -0.001 0.000 0.345 38 D C 0.372 176.665 176.300 -0.011 0.000 1.391 38 D CA 0.031 53.958 54.000 -0.122 0.000 0.930 38 D CB -0.224 40.511 40.800 -0.107 0.000 1.451 38 D HN -0.179 nan 8.370 nan 0.000 0.555 39 A N -0.274 122.574 122.820 0.047 0.000 1.898 39 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 39 A C 1.988 179.656 177.584 0.139 0.000 1.181 39 A CA 2.508 54.591 52.037 0.077 0.000 0.620 39 A CB -1.295 17.755 19.000 0.083 0.000 0.819 39 A HN 0.586 nan 8.150 nan 0.000 0.442 40 T N -0.251 114.414 114.554 0.185 0.000 2.746 40 T HA -0.132 4.218 4.350 -0.001 0.000 0.267 40 T C 1.682 176.574 174.700 0.321 0.000 1.039 40 T CA 1.675 63.936 62.100 0.269 0.000 1.142 40 T CB -0.367 68.544 68.868 0.072 0.000 0.866 40 T HN 0.521 nan 8.240 nan 0.000 0.444 41 D N 0.585 121.145 120.400 0.267 0.000 2.178 41 D HA -0.038 4.602 4.640 -0.001 0.000 0.202 41 D C 2.258 178.693 176.300 0.225 0.000 0.974 41 D CA 0.745 54.913 54.000 0.280 0.000 0.841 41 D CB -0.110 40.767 40.800 0.128 0.000 0.953 41 D HN 0.247 nan 8.370 nan 0.000 0.478 42 R N -0.580 119.996 120.500 0.128 0.000 2.115 42 R HA -0.058 4.282 4.340 -0.001 0.000 0.230 42 R C 2.181 178.559 176.300 0.130 0.000 1.111 42 R CA 1.137 57.286 56.100 0.081 0.000 0.976 42 R CB -0.374 29.933 30.300 0.011 0.000 0.870 42 R HN 0.217 nan 8.270 nan 0.000 0.445 43 c N -0.290 118.390 118.600 0.133 0.000 2.413 43 c HA -0.157 4.412 4.570 -0.001 0.000 0.276 43 c C 2.828 176.945 174.090 0.044 0.000 1.248 43 c CA 0.562 56.908 56.329 0.029 0.000 1.742 43 c CB -0.973 41.519 42.510 -0.030 0.000 2.017 43 c HN 0.677 nan 8.230 nan 0.000 0.481 44 c N -0.272 118.468 118.600 0.232 0.000 2.457 44 c HA -0.074 4.495 4.570 -0.001 0.000 0.278 44 c C 2.420 176.599 174.090 0.149 0.000 1.309 44 c CA 0.722 57.202 56.329 0.252 0.000 1.735 44 c CB -1.651 41.099 42.510 0.400 0.000 1.992 44 c HN 0.690 nan 8.230 nan 0.000 0.493 45 F N 1.756 121.656 119.950 -0.083 0.000 2.102 45 F HA -0.150 4.376 4.527 -0.001 0.000 0.298 45 F C 2.200 177.848 175.800 -0.253 0.000 1.105 45 F CA 1.772 59.529 58.000 -0.406 0.000 1.239 45 F CB -0.362 38.224 39.000 -0.689 0.000 0.991 45 F HN 0.016 nan 8.300 nan 0.000 0.474 46 V N 0.392 120.235 119.914 -0.117 0.000 2.407 46 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 46 V C 2.542 178.475 176.094 -0.267 0.000 1.055 46 V CA 2.261 64.439 62.300 -0.203 0.000 1.049 46 V CB -1.060 30.723 31.823 -0.067 0.000 0.662 46 V HN 0.533 nan 8.190 nan 0.000 0.455 47 H N 0.147 119.028 119.070 -0.315 0.000 2.353 47 H HA -0.166 4.389 4.556 -0.001 0.000 0.300 47 H C 2.086 177.116 175.328 -0.497 0.000 1.090 47 H CA 2.057 57.843 56.048 -0.436 0.000 1.327 47 H CB 0.049 29.540 29.762 -0.451 0.000 1.383 47 H HN 0.419 nan 8.280 nan 0.000 0.508 48 D N -0.305 119.921 120.400 -0.290 0.000 2.117 48 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 48 D C 2.485 178.592 176.300 -0.321 0.000 0.987 48 D CA 1.044 54.877 54.000 -0.277 0.000 0.829 48 D CB -0.499 40.200 40.800 -0.169 0.000 0.961 48 D HN 0.314 nan 8.370 nan 0.000 0.460 49 c N -0.346 117.988 118.600 -0.444 0.000 2.435 49 c HA -0.079 4.490 4.570 -0.001 0.000 0.279 49 c C 2.960 176.889 174.090 -0.269 0.000 1.321 49 c CA -0.022 56.068 56.329 -0.398 0.000 1.752 49 c CB -0.860 41.341 42.510 -0.516 0.000 1.959 49 c HN 0.509 nan 8.230 nan 0.000 0.500 50 c N -0.665 117.754 118.600 -0.301 0.000 2.476 50 c HA -0.075 4.494 4.570 -0.001 0.000 0.278 50 c C 2.559 176.575 174.090 -0.123 0.000 1.274 50 c CA 0.783 56.968 56.329 -0.241 0.000 1.713 50 c CB -1.426 40.881 42.510 -0.337 0.000 2.039 50 c HN 0.692 nan 8.230 nan 0.000 0.484 51 Y N 0.272 120.344 120.300 -0.380 0.000 2.256 51 Y HA -0.108 4.441 4.550 -0.001 0.000 0.288 51 Y C 2.569 178.351 175.900 -0.196 0.000 1.155 51 Y CA 0.703 58.625 58.100 -0.296 0.000 1.203 51 Y CB -0.357 37.925 38.460 -0.296 0.000 0.980 51 Y HN 0.517 nan 8.280 nan 0.000 0.530 52 G N -0.394 108.389 108.800 -0.027 0.000 2.744 52 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.211 52 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.211 52 G C 1.265 176.126 174.900 -0.066 0.000 1.143 52 G CA 0.185 45.252 45.100 -0.055 0.000 0.788 52 G HN 0.308 nan 8.290 nan 0.000 0.534 53 K N -0.069 120.285 120.400 -0.077 0.000 2.373 53 K HA 0.241 4.560 4.320 -0.001 0.000 0.202 53 K C -0.213 176.345 176.600 -0.070 0.000 1.025 53 K CA -0.211 56.032 56.287 -0.073 0.000 1.115 53 K CB 1.512 33.962 32.500 -0.083 0.000 0.858 53 K HN 0.067 nan 8.250 nan 0.000 0.525 54 V N 2.040 121.908 119.914 -0.077 0.000 2.408 54 V HA 0.112 4.232 4.120 -0.001 0.000 0.267 54 V C -0.023 176.029 176.094 -0.071 0.000 1.047 54 V CA 0.111 62.361 62.300 -0.084 0.000 0.937 54 V CB 1.195 32.946 31.823 -0.120 0.000 0.999 54 V HN 0.072 nan 8.190 nan 0.000 0.472 55 T N 3.776 118.296 114.554 -0.057 0.000 2.824 55 T HA 0.641 4.990 4.350 -0.001 0.000 0.282 55 T C 0.703 175.380 174.700 -0.039 0.000 0.993 55 T CA 0.523 62.597 62.100 -0.044 0.000 0.967 55 T CB 1.425 70.271 68.868 -0.036 0.000 0.960 55 T HN 1.093 nan 8.240 nan 0.000 0.441 56 G N 1.626 110.405 108.800 -0.034 0.000 2.192 56 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.193 56 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.193 56 G C 0.263 175.147 174.900 -0.026 0.000 0.999 56 G CA -0.030 45.054 45.100 -0.027 0.000 0.659 56 G HN 1.506 nan 8.290 nan 0.000 0.503 57 c N -1.688 116.890 118.600 -0.036 0.000 3.176 57 c HA 0.674 5.244 4.570 -0.001 0.000 0.343 57 c C -1.244 172.810 174.090 -0.059 0.000 1.332 57 c CA -0.666 55.641 56.329 -0.036 0.000 1.200 57 c CB 1.402 43.896 42.510 -0.027 0.000 1.440 57 c HN 0.453 nan 8.230 nan 0.000 0.458 58 D N 1.942 122.307 120.400 -0.058 0.000 2.373 58 D HA 0.525 5.165 4.640 -0.001 0.000 0.227 58 D C -0.968 175.245 176.300 -0.145 0.000 1.091 58 D CA -2.033 51.915 54.000 -0.087 0.000 0.840 58 D CB 1.578 42.351 40.800 -0.045 0.000 1.060 58 D HN 0.450 nan 8.370 nan 0.000 0.502 59 P HA -0.135 nan 4.420 nan 0.000 0.225 59 P C 0.597 177.603 177.300 -0.490 0.000 1.148 59 P CA 0.944 63.695 63.100 -0.581 0.000 0.779 59 P CB 0.569 31.566 31.700 -1.172 0.000 0.780 60 K N -1.178 119.087 120.400 -0.225 0.000 2.168 60 K HA 0.209 4.529 4.320 -0.001 0.000 0.201 60 K C 2.269 178.905 176.600 0.059 0.000 1.049 60 K CA 0.895 57.187 56.287 0.008 0.000 0.974 60 K CB -0.030 32.544 32.500 0.123 0.000 0.792 60 K HN 0.101 nan 8.250 nan 0.000 0.463 61 M N 0.494 120.108 119.600 0.022 0.000 2.567 61 M HA 0.072 4.552 4.480 -0.001 0.000 0.261 61 M C -0.442 175.863 176.300 0.007 0.000 1.180 61 M CA 0.217 55.534 55.300 0.028 0.000 1.143 61 M CB 0.458 33.075 32.600 0.028 0.000 1.319 61 M HN -0.086 nan 8.290 nan 0.000 0.490 62 D N 1.850 122.247 120.400 -0.005 0.000 2.424 62 D HA 0.128 4.768 4.640 -0.001 0.000 0.244 62 D C -0.345 175.951 176.300 -0.007 0.000 1.134 62 D CA 0.465 54.464 54.000 -0.001 0.000 0.881 62 D CB 0.943 41.746 40.800 0.005 0.000 1.191 62 D HN -0.015 nan 8.370 nan 0.000 0.445 63 S N 1.256 116.938 115.700 -0.030 0.000 2.508 63 S HA 0.487 4.957 4.470 -0.001 0.000 0.284 63 S C -0.337 174.240 174.600 -0.039 0.000 1.192 63 S CA -0.790 57.340 58.200 -0.116 0.000 1.070 63 S CB 0.568 63.708 63.200 -0.099 0.000 1.004 63 S HN 0.384 nan 8.310 nan 0.000 0.493 64 Y N -0.395 119.954 120.300 0.082 0.000 2.675 64 Y HA 0.854 5.403 4.550 -0.001 0.000 0.328 64 Y C 0.043 176.008 175.900 0.108 0.000 1.092 64 Y CA -1.194 56.956 58.100 0.084 0.000 1.190 64 Y CB 0.403 38.919 38.460 0.093 0.000 1.350 64 Y HN 0.368 nan 8.280 nan 0.000 0.525 65 T N 1.228 116.023 114.554 0.402 0.000 2.912 65 T HA 0.583 4.933 4.350 -0.001 0.000 0.288 65 T C -1.721 173.186 174.700 0.344 0.000 1.030 65 T CA -0.679 61.550 62.100 0.216 0.000 1.020 65 T CB 1.105 70.017 68.868 0.074 0.000 1.056 65 T HN 0.716 nan 8.240 nan 0.000 0.480 66 Y N -1.105 119.298 120.300 0.171 0.000 2.604 66 Y HA 0.721 5.271 4.550 -0.001 0.000 0.331 66 Y C -0.571 175.382 175.900 0.087 0.000 1.158 66 Y CA -1.325 56.853 58.100 0.130 0.000 1.056 66 Y CB 0.629 39.197 38.460 0.181 0.000 1.330 66 Y HN 0.715 nan 8.280 nan 0.000 0.457 67 S N 0.163 115.987 115.700 0.206 0.000 2.811 67 S HA 0.747 5.217 4.470 -0.001 0.000 0.311 67 S C -1.398 173.312 174.600 0.183 0.000 1.152 67 S CA -1.199 57.071 58.200 0.116 0.000 0.864 67 S CB 2.398 65.629 63.200 0.051 0.000 1.226 67 S HN 0.699 nan 8.310 nan 0.000 0.541 68 E N 0.405 120.674 120.200 0.116 0.000 2.235 68 E HA 0.509 4.858 4.350 -0.001 0.000 0.252 68 E C -0.981 175.657 176.600 0.064 0.000 0.886 68 E CA -0.361 56.101 56.400 0.102 0.000 0.767 68 E CB 1.377 31.139 29.700 0.103 0.000 1.205 68 E HN 0.801 nan 8.360 nan 0.000 0.421 69 E N 3.290 123.523 120.200 0.055 0.000 2.101 69 E HA 0.221 4.570 4.350 -0.001 0.000 0.260 69 E C 0.082 176.700 176.600 0.031 0.000 0.897 69 E CA -0.805 55.617 56.400 0.037 0.000 0.744 69 E CB -0.017 nan 29.700 nan 0.000 1.140 69 E HN 0.668 nan 8.360 nan 0.000 0.419 70 N N 1.441 120.158 118.700 0.027 0.000 2.816 70 N HA -0.200 4.539 4.740 -0.001 0.000 0.247 70 N C 1.078 176.602 175.510 0.024 0.000 1.100 70 N CA 0.668 53.731 53.050 0.022 0.000 0.687 70 N CB -1.186 37.311 38.487 0.017 0.000 1.003 70 N HN 1.690 nan 8.380 nan 0.000 0.554 71 G N -1.665 107.153 108.800 0.031 0.000 2.166 71 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.260 71 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.260 71 G C -0.047 174.872 174.900 0.033 0.000 0.986 71 G CA 1.313 46.432 45.100 0.032 0.000 0.683 71 G HN 1.011 nan 8.290 nan 0.000 0.527 72 D N -0.041 120.380 120.400 0.035 0.000 2.350 72 D HA 0.758 5.398 4.640 -0.001 0.000 0.238 72 D C 0.027 176.356 176.300 0.048 0.000 0.989 72 D CA -0.665 53.353 54.000 0.031 0.000 0.921 72 D CB 1.266 nan 40.800 nan 0.000 1.297 72 D HN 0.276 nan 8.370 nan 0.000 0.490 73 I N 1.492 122.085 120.570 0.039 0.000 2.342 73 I HA 0.420 4.590 4.170 -0.001 0.000 0.291 73 I C 0.548 176.698 176.117 0.055 0.000 1.010 73 I CA -0.841 60.495 61.300 0.061 0.000 1.308 73 I CB 0.684 38.685 38.000 0.002 0.000 1.400 73 I HN 0.496 nan 8.210 nan 0.000 0.488 74 V N 4.728 124.701 119.914 0.098 0.000 2.540 74 V HA 0.555 4.674 4.120 -0.001 0.000 0.302 74 V C -0.142 176.019 176.094 0.111 0.000 1.035 74 V CA -0.639 61.703 62.300 0.071 0.000 0.873 74 V CB 1.275 33.132 31.823 0.056 0.000 0.992 74 V HN 0.778 nan 8.190 nan 0.000 0.428 75 c N 4.501 123.136 118.600 0.058 0.000 2.536 75 c HA 0.720 5.289 4.570 -0.001 0.000 0.396 75 c C 1.361 175.489 174.090 0.063 0.000 1.279 75 c CA 0.325 56.691 56.329 0.063 0.000 2.148 75 c CB 0.476 42.958 42.510 -0.048 0.000 2.584 75 c HN 1.274 nan 8.230 nan 0.000 0.579 76 G N 1.551 110.407 108.800 0.095 0.000 2.378 76 G HA2 0.441 4.400 3.960 -0.001 0.000 0.255 76 G HA3 0.441 4.400 3.960 -0.001 0.000 0.255 76 G C 0.859 175.782 174.900 0.039 0.000 1.270 76 G CA 0.184 45.324 45.100 0.065 0.000 0.876 76 G HN 1.129 nan 8.290 nan 0.000 0.521 77 G N 1.054 109.868 108.800 0.022 0.000 3.126 77 G HA2 0.058 4.018 3.960 -0.001 0.000 0.224 77 G HA3 0.058 4.018 3.960 -0.001 0.000 0.224 77 G C 0.955 175.861 174.900 0.010 0.000 1.142 77 G CA 0.282 45.388 45.100 0.010 0.000 0.759 77 G HN 0.530 nan 8.290 nan 0.000 0.550 78 D N 1.025 121.435 120.400 0.016 0.000 2.106 78 D HA -0.107 4.532 4.640 -0.001 0.000 0.191 78 D C 0.607 176.914 176.300 0.012 0.000 0.997 78 D CA 1.036 55.044 54.000 0.013 0.000 0.834 78 D CB 0.058 40.867 40.800 0.014 0.000 0.956 78 D HN 0.236 nan 8.370 nan 0.000 0.448 79 D N -0.306 120.106 120.400 0.019 0.000 2.347 79 D HA 0.100 4.740 4.640 -0.001 0.000 0.235 79 D C -1.798 174.509 176.300 0.011 0.000 1.149 79 D CA -2.081 51.928 54.000 0.017 0.000 0.850 79 D CB 1.932 42.748 40.800 0.027 0.000 1.061 79 D HN -0.170 nan 8.370 nan 0.000 0.487 80 P HA -0.140 nan 4.420 nan 0.000 0.215 80 P C 1.598 178.888 177.300 -0.016 0.000 1.157 80 P CA 0.721 63.815 63.100 -0.010 0.000 0.874 80 P CB 0.243 31.936 31.700 -0.012 0.000 0.790 81 c N -0.261 118.331 118.600 -0.013 0.000 2.432 81 c HA -0.093 4.476 4.570 -0.001 0.000 0.277 81 c C 2.400 176.480 174.090 -0.017 0.000 1.249 81 c CA 1.083 57.400 56.329 -0.021 0.000 1.725 81 c CB -1.512 40.987 42.510 -0.018 0.000 2.028 81 c HN 0.179 nan 8.230 nan 0.000 0.477 82 K N -0.142 120.266 120.400 0.014 0.000 2.283 82 K HA -0.104 4.215 4.320 -0.001 0.000 0.202 82 K C 2.417 179.026 176.600 0.015 0.000 1.048 82 K CA 0.729 57.052 56.287 0.059 0.000 0.948 82 K CB -0.278 32.292 32.500 0.118 0.000 0.742 82 K HN 0.462 nan 8.250 nan 0.000 0.458 83 R N 1.460 121.949 120.500 -0.019 0.000 2.148 83 R HA -0.098 4.242 4.340 -0.001 0.000 0.223 83 R C 1.734 177.963 176.300 -0.119 0.000 1.088 83 R CA 1.089 57.150 56.100 -0.066 0.000 0.985 83 R CB 0.139 30.418 30.300 -0.036 0.000 0.880 83 R HN 0.261 nan 8.270 nan 0.000 0.451 84 E N 0.228 120.371 120.200 -0.094 0.000 2.152 84 E HA -0.112 4.238 4.350 -0.001 0.000 0.192 84 E C 1.947 178.464 176.600 -0.139 0.000 0.983 84 E CA 0.729 57.066 56.400 -0.105 0.000 0.818 84 E CB 0.088 29.739 29.700 -0.080 0.000 0.758 84 E HN 0.346 nan 8.360 nan 0.000 0.467 85 I N 0.244 120.730 120.570 -0.141 0.000 2.233 85 I HA -0.272 3.897 4.170 -0.001 0.000 0.243 85 I C 2.783 178.718 176.117 -0.303 0.000 1.093 85 I CA 0.403 61.616 61.300 -0.144 0.000 1.380 85 I CB -0.344 37.646 38.000 -0.017 0.000 1.067 85 I HN 0.314 nan 8.210 nan 0.000 0.413 86 c N 1.296 119.508 118.600 -0.646 0.000 2.429 86 c HA -0.152 4.417 4.570 -0.001 0.000 0.277 86 c C 2.819 176.625 174.090 -0.472 0.000 1.262 86 c CA 1.136 56.808 56.329 -1.094 0.000 1.733 86 c CB -0.899 40.995 42.510 -1.027 0.000 2.010 86 c HN 0.432 nan 8.230 nan 0.000 0.483 87 E N -0.015 120.005 120.200 -0.300 0.000 2.118 87 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 87 E C 2.286 178.773 176.600 -0.189 0.000 0.992 87 E CA 1.515 57.797 56.400 -0.197 0.000 0.804 87 E CB -0.753 28.858 29.700 -0.149 0.000 0.741 87 E HN 0.769 nan 8.360 nan 0.000 0.458 88 c N 1.133 119.611 118.600 -0.203 0.000 2.432 88 c HA -0.129 4.440 4.570 -0.001 0.000 0.277 88 c C 2.243 176.183 174.090 -0.251 0.000 1.249 88 c CA 0.721 56.897 56.329 -0.254 0.000 1.725 88 c CB -0.721 41.640 42.510 -0.248 0.000 2.028 88 c HN 0.405 nan 8.230 nan 0.000 0.477 89 D N -0.032 120.255 120.400 -0.188 0.000 2.123 89 D HA -0.092 4.547 4.640 -0.001 0.000 0.200 89 D C 2.353 178.633 176.300 -0.033 0.000 0.976 89 D CA 0.760 54.674 54.000 -0.144 0.000 0.831 89 D CB -0.553 40.278 40.800 0.050 0.000 0.974 89 D HN 0.433 nan 8.370 nan 0.000 0.469 90 R N 0.908 121.348 120.500 -0.099 0.000 2.083 90 R HA -0.111 4.228 4.340 -0.001 0.000 0.237 90 R C 2.090 178.334 176.300 -0.093 0.000 1.137 90 R CA 1.065 57.111 56.100 -0.090 0.000 0.951 90 R CB -0.383 29.842 30.300 -0.124 0.000 0.851 90 R HN 0.040 nan 8.270 nan 0.000 0.434 91 V N 1.059 120.902 119.914 -0.119 0.000 2.490 91 V HA -0.207 3.912 4.120 -0.001 0.000 0.250 91 V C 2.480 178.468 176.094 -0.176 0.000 1.061 91 V CA 1.801 64.024 62.300 -0.128 0.000 1.064 91 V CB -0.624 31.121 31.823 -0.130 0.000 0.670 91 V HN 0.506 nan 8.190 nan 0.000 0.461 92 A N -0.053 122.648 122.820 -0.198 0.000 1.897 92 A HA 0.004 4.323 4.320 -0.001 0.000 0.215 92 A C 2.438 179.676 177.584 -0.577 0.000 1.181 92 A CA 1.703 53.498 52.037 -0.402 0.000 0.620 92 A CB -0.688 18.135 19.000 -0.295 0.000 0.821 92 A HN 0.530 nan 8.150 nan 0.000 0.443 93 A N -0.095 122.599 122.820 -0.211 0.000 1.902 93 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 93 A C 1.862 179.380 177.584 -0.109 0.000 1.181 93 A CA 1.808 53.782 52.037 -0.105 0.000 0.623 93 A CB -0.608 18.402 19.000 0.017 0.000 0.818 93 A HN 0.517 nan 8.150 nan 0.000 0.443 94 D N -0.927 119.407 120.400 -0.110 0.000 2.178 94 D HA -0.121 4.519 4.640 -0.001 0.000 0.202 94 D C 1.949 178.204 176.300 -0.074 0.000 0.974 94 D CA 1.283 55.241 54.000 -0.069 0.000 0.841 94 D CB -0.156 40.606 40.800 -0.062 0.000 0.953 94 D HN 0.475 nan 8.370 nan 0.000 0.478 95 c N -0.042 118.462 118.600 -0.159 0.000 2.440 95 c HA -0.097 4.472 4.570 -0.001 0.000 0.278 95 c C 2.636 176.717 174.090 -0.014 0.000 1.295 95 c CA 0.271 56.522 56.329 -0.131 0.000 1.738 95 c CB -1.577 40.793 42.510 -0.233 0.000 1.987 95 c HN 0.279 nan 8.230 nan 0.000 0.492 96 F N 0.345 120.251 119.950 -0.074 0.000 2.146 96 F HA -0.080 4.447 4.527 -0.001 0.000 0.298 96 F C 2.823 178.600 175.800 -0.039 0.000 1.096 96 F CA 1.335 59.273 58.000 -0.103 0.000 1.275 96 F CB -0.491 38.288 39.000 -0.368 0.000 1.008 96 F HN 0.176 nan 8.300 nan 0.000 0.480 97 R N 0.855 121.438 120.500 0.138 0.000 2.075 97 R HA -0.166 4.173 4.340 -0.001 0.000 0.232 97 R C 1.414 177.748 176.300 0.056 0.000 1.126 97 R CA 2.013 58.155 56.100 0.070 0.000 0.963 97 R CB -0.375 29.945 30.300 0.034 0.000 0.858 97 R HN 0.138 nan 8.270 nan 0.000 0.435 98 D N 0.178 120.607 120.400 0.049 0.000 2.310 98 D HA -0.071 4.568 4.640 -0.001 0.000 0.212 98 D C 0.625 176.960 176.300 0.059 0.000 0.965 98 D CA 0.814 54.837 54.000 0.039 0.000 0.879 98 D CB -0.074 40.738 40.800 0.021 0.000 0.921 98 D HN 0.263 nan 8.370 nan 0.000 0.510 99 N N -0.008 118.750 118.700 0.097 0.000 2.214 99 N HA 0.118 4.858 4.740 -0.001 0.000 0.214 99 N C 1.514 177.106 175.510 0.137 0.000 1.132 99 N CA -0.082 53.039 53.050 0.118 0.000 0.856 99 N CB 0.865 39.442 38.487 0.150 0.000 1.020 99 N HN 0.202 nan 8.380 nan 0.000 0.509 100 L N 1.149 122.435 121.223 0.105 0.000 2.187 100 L HA -0.205 4.135 4.340 -0.001 0.000 0.213 100 L C 1.899 178.814 176.870 0.075 0.000 1.100 100 L CA 1.236 56.120 54.840 0.072 0.000 0.765 100 L CB -0.303 41.750 42.059 -0.010 0.000 0.904 100 L HN 0.136 nan 8.230 nan 0.000 0.437 101 D N -1.403 119.035 120.400 0.064 0.000 2.263 101 D HA -0.182 4.458 4.640 -0.001 0.000 0.208 101 D C 1.562 177.906 176.300 0.075 0.000 0.971 101 D CA 1.664 55.696 54.000 0.053 0.000 0.867 101 D CB -0.471 40.354 40.800 0.041 0.000 0.929 101 D HN 0.379 nan 8.370 nan 0.000 0.492 102 T N -4.802 109.816 114.554 0.107 0.000 3.084 102 T HA 0.097 4.447 4.350 -0.001 0.000 0.270 102 T C 0.294 175.090 174.700 0.160 0.000 1.008 102 T CA -0.825 61.345 62.100 0.117 0.000 0.900 102 T CB -1.054 67.877 68.868 0.105 0.000 1.084 102 T HN 0.156 nan 8.240 nan 0.000 0.538 103 Y N 3.144 123.473 120.300 0.048 0.000 2.729 103 Y HA 0.158 4.707 4.550 -0.001 0.000 0.331 103 Y C 0.472 176.444 175.900 0.120 0.000 1.208 103 Y CA -0.029 58.094 58.100 0.037 0.000 1.521 103 Y CB -0.001 38.383 38.460 -0.126 0.000 1.233 103 Y HN 0.325 nan 8.280 nan 0.000 0.539 104 N N 3.997 122.611 118.700 -0.143 0.000 2.813 104 N HA 0.062 4.801 4.740 -0.001 0.000 0.282 104 N C 0.451 175.905 175.510 -0.094 0.000 1.748 104 N CA 0.281 53.304 53.050 -0.046 0.000 0.860 104 N CB 0.323 38.855 38.487 0.076 0.000 1.204 104 N HN 0.754 nan 8.380 nan 0.000 0.490 105 S N 0.358 115.955 115.700 -0.171 0.000 2.447 105 S HA -0.125 4.344 4.470 -0.001 0.000 0.233 105 S C 1.217 175.864 174.600 0.078 0.000 1.006 105 S CA 0.880 59.137 58.200 0.095 0.000 0.957 105 S CB 0.039 63.445 63.200 0.344 0.000 0.773 105 S HN 0.366 nan 8.310 nan 0.000 0.507 106 D N 1.591 121.997 120.400 0.010 0.000 2.221 106 D HA -0.036 4.604 4.640 -0.001 0.000 0.204 106 D C 1.685 177.937 176.300 -0.080 0.000 0.982 106 D CA 1.652 55.647 54.000 -0.008 0.000 0.857 106 D CB -0.279 40.507 40.800 -0.023 0.000 0.934 106 D HN 0.575 nan 8.370 nan 0.000 0.475 107 T N -1.567 112.840 114.554 -0.244 0.000 3.071 107 T HA 0.034 4.384 4.350 -0.001 0.000 0.239 107 T C 1.404 175.787 174.700 -0.527 0.000 0.997 107 T CA 0.117 61.939 62.100 -0.463 0.000 1.134 107 T CB -0.121 68.231 68.868 -0.862 0.000 0.928 107 T HN 0.177 nan 8.240 nan 0.000 0.453 108 Y N -0.033 120.065 120.300 -0.337 0.000 2.466 108 Y HA 0.277 4.827 4.550 -0.001 0.000 0.272 108 Y C 0.753 176.424 175.900 -0.382 0.000 1.169 108 Y CA -1.220 56.516 58.100 -0.608 0.000 1.285 108 Y CB 0.391 38.088 38.460 -1.273 0.000 1.078 108 Y HN 0.271 nan 8.280 nan 0.000 0.523 109 W N 3.160 124.372 121.300 -0.146 0.000 2.266 109 W HA 0.181 4.840 4.660 -0.001 0.000 0.317 109 W C 0.187 176.745 176.519 0.065 0.000 1.310 109 W CA -0.302 57.057 57.345 0.024 0.000 1.207 109 W CB 0.393 29.916 29.460 0.105 0.000 1.199 109 W HN 0.197 nan 8.180 nan 0.000 0.544 110 R N 4.065 124.308 120.500 -0.430 0.000 3.333 110 R HA -0.322 4.017 4.340 -0.001 0.000 0.256 110 R C -0.426 175.873 176.300 -0.003 0.000 1.010 110 R CA 0.483 56.441 56.100 -0.238 0.000 0.680 110 R CB -2.221 27.981 30.300 -0.163 0.000 1.102 110 R HN 0.442 nan 8.270 nan 0.000 0.440 111 Y N 1.665 121.897 120.300 -0.113 0.000 2.620 111 Y HA 0.091 4.641 4.550 -0.001 0.000 0.330 111 Y C -1.585 174.289 175.900 -0.043 0.000 1.186 111 Y CA -1.975 56.098 58.100 -0.045 0.000 1.467 111 Y CB 0.458 38.920 38.460 0.004 0.000 1.262 111 Y HN 0.070 nan 8.280 nan 0.000 0.550 112 P HA -0.020 nan 4.420 nan 0.000 0.261 112 P C 0.021 177.177 177.300 -0.241 0.000 1.173 112 P CA 0.372 63.306 63.100 -0.277 0.000 0.760 112 P CB 0.684 32.194 31.700 -0.315 0.000 0.783 113 R N 2.382 122.804 120.500 -0.130 0.000 2.127 113 R HA -0.210 4.129 4.340 -0.001 0.000 0.238 113 R C 2.161 178.409 176.300 -0.086 0.000 1.134 113 R CA 1.644 57.692 56.100 -0.087 0.000 0.975 113 R CB -0.755 29.504 30.300 -0.069 0.000 0.865 113 R HN 0.648 nan 8.270 nan 0.000 0.447 114 Q N 0.312 120.049 119.800 -0.105 0.000 2.291 114 Q HA -0.144 4.195 4.340 -0.001 0.000 0.206 114 Q C 0.434 176.391 176.000 -0.072 0.000 0.976 114 Q CA 1.461 57.216 55.803 -0.081 0.000 0.875 114 Q CB -0.038 28.650 28.738 -0.083 0.000 0.927 114 Q HN 0.289 nan 8.270 nan 0.000 0.450 115 D N 0.372 120.697 120.400 -0.125 0.000 2.347 115 D HA 0.013 4.652 4.640 -0.001 0.000 0.213 115 D C 0.422 176.755 176.300 0.055 0.000 0.985 115 D CA 0.458 54.414 54.000 -0.073 0.000 0.879 115 D CB 0.261 40.888 40.800 -0.288 0.000 0.919 115 D HN 0.340 nan 8.370 nan 0.000 0.526 116 c N 0.668 119.295 118.600 0.045 0.000 2.638 116 c HA 0.286 4.856 4.570 -0.001 0.000 0.282 116 c C 1.765 175.948 174.090 0.155 0.000 1.473 116 c CA -0.812 55.572 56.329 0.092 0.000 1.781 116 c CB -0.708 41.831 42.510 0.049 0.000 2.780 116 c HN 0.210 nan 8.230 nan 0.000 0.531 117 E N 1.129 121.399 120.200 0.117 0.000 2.318 117 E HA -0.025 4.324 4.350 -0.001 0.000 0.193 117 E C 0.526 177.275 176.600 0.248 0.000 0.998 117 E CA 0.365 56.846 56.400 0.134 0.000 0.859 117 E CB 0.342 30.066 29.700 0.040 0.000 0.812 117 E HN 0.736 nan 8.360 nan 0.000 0.492 118 E N 0.862 121.164 120.200 0.170 0.000 2.447 118 E HA 0.111 4.460 4.350 -0.001 0.000 0.259 118 E C 0.063 176.704 176.600 0.068 0.000 1.196 118 E CA 0.108 56.575 56.400 0.112 0.000 0.995 118 E CB 0.292 30.028 29.700 0.061 0.000 0.974 118 E HN 0.118 nan 8.360 nan 0.000 0.465 119 S N 2.490 118.195 115.700 0.009 0.000 2.531 119 S HA 0.199 4.669 4.470 -0.001 0.000 0.279 119 S C -1.883 172.633 174.600 -0.140 0.000 1.305 119 S CA -1.451 56.691 58.200 -0.097 0.000 1.058 119 S CB -0.193 nan 63.200 nan 0.000 0.899 119 S HN 0.212 nan 8.310 nan 0.000 0.493 120 P HA 0.077 nan 4.420 nan 0.000 0.268 120 P C -0.563 176.776 177.300 0.066 0.000 1.208 120 P CA -0.078 63.026 63.100 0.006 0.000 0.777 120 P CB 0.440 32.202 31.700 0.103 0.000 0.875 121 E N 2.334 122.584 120.200 0.084 0.000 2.383 121 E HA 0.144 4.494 4.350 -0.001 0.000 0.264 121 E C -1.640 175.087 176.600 0.212 0.000 1.050 121 E CA -1.451 54.973 56.400 0.040 0.000 0.896 121 E CB -0.083 29.492 29.700 -0.209 0.000 0.982 121 E HN 0.443 nan 8.360 nan 0.000 0.424 122 P HA -0.001 nan 4.420 nan 0.000 0.272 122 P C -0.195 177.206 177.300 0.169 0.000 1.223 122 P CA -0.293 62.874 63.100 0.112 0.000 0.784 122 P CB 0.635 32.367 31.700 0.052 0.000 0.923 123 c N 0.000 118.628 118.600 0.047 0.000 2.653 123 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 123 c CA 0.000 56.300 56.329 -0.048 0.000 1.963 123 c CB 0.000 42.406 42.510 -0.174 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568