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 3ksp_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXEPSAKHLQ LQTLLSERHA YLXEGNREAX HQLLSSDFSF IDGQGRQFDA DATA SEQUENCE ETYLDHYVDP DQIQWSNQIS ESXVVEVFET TALVQEIVED HFSYGRSXYI DATA SEQUENCE GRFRSVSLYH WANEGWKWHF HQLTPLDPS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.894 174.900 -0.010 0.000 0.946 0 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 3 P HA 0.040 nan 4.420 nan 0.000 0.261 3 P C -0.416 176.864 177.300 -0.034 0.000 1.173 3 P CA 0.181 63.257 63.100 -0.040 0.000 0.760 3 P CB 0.388 32.075 31.700 -0.021 0.000 0.783 4 S N 2.240 117.901 115.700 -0.066 0.000 2.481 4 S HA 0.260 4.730 4.470 -0.000 0.000 0.282 4 S C 1.521 176.143 174.600 0.037 0.000 1.243 4 S CA -0.090 58.089 58.200 -0.036 0.000 1.078 4 S CB 0.093 63.226 63.200 -0.111 0.000 0.916 4 S HN 0.501 nan 8.310 nan 0.000 0.495 5 A N 5.493 128.342 122.820 0.049 0.000 1.978 5 A HA -0.111 4.208 4.320 -0.000 0.000 0.220 5 A C 2.095 179.745 177.584 0.109 0.000 1.170 5 A CA 1.872 53.962 52.037 0.088 0.000 0.636 5 A CB -0.545 18.519 19.000 0.106 0.000 0.810 5 A HN 0.916 nan 8.150 nan 0.000 0.448 6 K N -1.259 119.146 120.400 0.008 0.000 2.026 6 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 6 K C 1.873 178.542 176.600 0.115 0.000 1.048 6 K CA 1.833 57.990 56.287 -0.216 0.000 0.929 6 K CB -0.264 31.882 32.500 -0.590 0.000 0.713 6 K HN 0.589 nan 8.250 nan 0.000 0.439 7 H N 0.203 119.262 119.070 -0.018 0.000 2.395 7 H HA 0.017 4.573 4.556 -0.000 0.000 0.299 7 H C 1.817 177.132 175.328 -0.022 0.000 1.070 7 H CA 1.352 57.386 56.048 -0.024 0.000 1.356 7 H CB -0.062 29.660 29.762 -0.065 0.000 1.401 7 H HN 0.095 nan 8.280 nan 0.000 0.524 8 L N 0.102 121.401 121.223 0.126 0.000 2.046 8 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 8 L C 2.228 179.145 176.870 0.078 0.000 1.077 8 L CA 1.418 56.300 54.840 0.069 0.000 0.747 8 L CB -0.380 41.717 42.059 0.063 0.000 0.896 8 L HN 0.346 nan 8.230 nan 0.000 0.432 9 Q N -0.603 119.304 119.800 0.179 0.000 2.167 9 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 9 Q C 2.196 178.317 176.000 0.202 0.000 0.970 9 Q CA 1.039 57.001 55.803 0.265 0.000 0.855 9 Q CB -0.098 28.922 28.738 0.470 0.000 0.911 9 Q HN 0.324 nan 8.270 nan 0.000 0.438 10 L N 1.067 122.296 121.223 0.011 0.000 2.017 10 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 10 L C 2.089 178.750 176.870 -0.348 0.000 1.073 10 L CA 1.827 56.359 54.840 -0.513 0.000 0.745 10 L CB -0.454 41.027 42.059 -0.963 0.000 0.894 10 L HN 0.179 nan 8.230 nan 0.000 0.432 11 Q N -1.292 118.381 119.800 -0.212 0.000 2.077 11 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 11 Q C 1.957 177.867 176.000 -0.149 0.000 0.989 11 Q CA 2.353 58.053 55.803 -0.173 0.000 0.853 11 Q CB -0.607 28.070 28.738 -0.102 0.000 0.907 11 Q HN 0.548 nan 8.270 nan 0.000 0.418 12 T N 1.785 116.287 114.554 -0.087 0.000 2.746 12 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 12 T C 1.835 176.481 174.700 -0.089 0.000 1.039 12 T CA 1.011 63.074 62.100 -0.061 0.000 1.142 12 T CB -0.262 68.609 68.868 0.006 0.000 0.866 12 T HN 0.238 nan 8.240 nan 0.000 0.444 13 L N 0.589 121.759 121.223 -0.087 0.000 2.046 13 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 13 L C 2.203 178.952 176.870 -0.202 0.000 1.077 13 L CA 1.316 56.100 54.840 -0.094 0.000 0.747 13 L CB -0.321 41.717 42.059 -0.037 0.000 0.896 13 L HN 0.244 nan 8.230 nan 0.000 0.432 14 L N -1.107 119.942 121.223 -0.289 0.000 2.131 14 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 14 L C 2.589 179.323 176.870 -0.226 0.000 1.092 14 L CA 1.085 55.745 54.840 -0.300 0.000 0.759 14 L CB -0.567 41.299 42.059 -0.321 0.000 0.903 14 L HN 0.226 nan 8.230 nan 0.000 0.435 15 S N -0.448 115.131 115.700 -0.202 0.000 2.357 15 S HA -0.153 4.317 4.470 -0.000 0.000 0.221 15 S C 1.870 176.329 174.600 -0.235 0.000 1.031 15 S CA 1.096 59.186 58.200 -0.184 0.000 0.982 15 S CB -0.025 63.082 63.200 -0.155 0.000 0.853 15 S HN 0.427 nan 8.310 nan 0.000 0.458 16 E N 0.715 120.730 120.200 -0.308 0.000 2.110 16 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 16 E C 2.260 178.338 176.600 -0.869 0.000 0.988 16 E CA 0.730 56.756 56.400 -0.623 0.000 0.804 16 E CB -0.095 29.339 29.700 -0.443 0.000 0.745 16 E HN 0.318 nan 8.360 nan 0.000 0.458 17 R N 0.172 120.429 120.500 -0.406 0.000 2.081 17 R HA -0.220 4.120 4.340 -0.000 0.000 0.235 17 R C 2.248 178.404 176.300 -0.240 0.000 1.131 17 R CA 1.899 57.850 56.100 -0.249 0.000 0.960 17 R CB -0.253 29.881 30.300 -0.277 0.000 0.856 17 R HN 0.255 nan 8.270 nan 0.000 0.436 18 H N -0.075 118.805 119.070 -0.316 0.000 2.293 18 H HA -0.004 4.552 4.556 -0.000 0.000 0.300 18 H C 1.879 177.070 175.328 -0.228 0.000 1.082 18 H CA 2.247 58.138 56.048 -0.262 0.000 1.308 18 H CB -0.221 29.415 29.762 -0.210 0.000 1.375 18 H HN 0.368 nan 8.280 nan 0.000 0.495 19 A N 0.183 122.932 122.820 -0.118 0.000 1.903 19 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 19 A C 2.075 179.615 177.584 -0.074 0.000 1.191 19 A CA 1.990 53.954 52.037 -0.121 0.000 0.638 19 A CB -1.190 17.701 19.000 -0.183 0.000 0.823 19 A HN 0.628 nan 8.150 nan 0.000 0.451 20 Y N -1.145 119.103 120.300 -0.087 0.000 2.293 20 Y HA 0.132 4.682 4.550 0.000 0.000 0.291 20 Y C 1.353 177.161 175.900 -0.153 0.000 1.137 20 Y CA -0.305 57.745 58.100 -0.083 0.000 1.202 20 Y CB -1.128 37.307 38.460 -0.041 0.000 0.990 20 Y HN 0.310 nan 8.280 nan 0.000 0.537 24 G N 2.447 111.271 108.800 0.041 0.000 2.225 24 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.264 24 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.264 24 G C -0.320 174.581 174.900 0.002 0.000 1.060 24 G CA 0.458 45.575 45.100 0.028 0.000 0.833 24 G HN 0.220 nan 8.290 nan 0.000 0.498 25 N N 0.325 119.029 118.700 0.007 0.000 2.663 25 N HA 0.196 4.936 4.740 -0.000 0.000 0.250 25 N C 1.615 177.064 175.510 -0.101 0.000 1.129 25 N CA -0.316 52.700 53.050 -0.056 0.000 0.995 25 N CB 0.204 38.643 38.487 -0.080 0.000 1.324 25 N HN 0.569 nan 8.380 nan 0.000 0.512 26 R N 2.194 122.652 120.500 -0.071 0.000 2.081 26 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 26 R C 1.808 178.083 176.300 -0.042 0.000 1.131 26 R CA 2.130 58.198 56.100 -0.054 0.000 0.960 26 R CB 0.058 30.333 30.300 -0.041 0.000 0.856 26 R HN 0.624 nan 8.270 nan 0.000 0.436 27 E N 0.762 120.921 120.200 -0.069 0.000 2.031 27 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 27 E C 0.981 177.504 176.600 -0.129 0.000 0.994 27 E CA 1.129 57.492 56.400 -0.062 0.000 0.800 27 E CB -0.683 28.974 29.700 -0.072 0.000 0.752 27 E HN 0.659 nan 8.360 nan 0.000 0.447 31 Q N 1.252 121.131 119.800 0.132 0.000 2.224 31 Q HA 0.062 4.402 4.340 -0.000 0.000 0.203 31 Q C 2.235 178.317 176.000 0.136 0.000 0.970 31 Q CA 0.935 56.788 55.803 0.083 0.000 0.865 31 Q CB 0.126 28.885 28.738 0.036 0.000 0.922 31 Q HN 0.510 nan 8.270 nan 0.000 0.445 32 L N 0.047 121.378 121.223 0.180 0.000 2.313 32 L HA 0.018 4.358 4.340 -0.000 0.000 0.214 32 L C 0.776 177.780 176.870 0.224 0.000 1.119 32 L CA 0.112 55.094 54.840 0.237 0.000 0.809 32 L CB -0.224 42.013 42.059 0.296 0.000 0.933 32 L HN 0.065 nan 8.230 nan 0.000 0.449 33 L N 0.424 121.707 121.223 0.100 0.000 2.349 33 L HA 0.173 4.513 4.340 -0.000 0.000 0.275 33 L C 0.926 177.869 176.870 0.122 0.000 1.115 33 L CA -0.340 54.449 54.840 -0.085 0.000 0.820 33 L CB 1.158 42.962 42.059 -0.426 0.000 1.135 33 L HN 0.120 nan 8.230 nan 0.000 0.445 34 S N 0.803 116.647 115.700 0.240 0.000 2.584 34 S HA 0.046 4.516 4.470 -0.000 0.000 0.270 34 S C 1.211 175.976 174.600 0.275 0.000 1.346 34 S CA -0.152 58.243 58.200 0.326 0.000 1.018 34 S CB 1.364 64.878 63.200 0.523 0.000 0.899 34 S HN 0.741 nan 8.310 nan 0.000 0.542 35 S N 0.058 115.902 115.700 0.240 0.000 2.453 35 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 35 S C 0.612 175.321 174.600 0.181 0.000 1.005 35 S CA 0.702 59.015 58.200 0.188 0.000 0.949 35 S CB -0.381 62.903 63.200 0.140 0.000 0.774 35 S HN 0.788 nan 8.310 nan 0.000 0.510 36 D N 0.770 121.293 120.400 0.205 0.000 2.491 36 D HA 0.285 4.925 4.640 -0.000 0.000 0.228 36 D C -0.361 175.956 176.300 0.028 0.000 1.183 36 D CA -0.401 53.680 54.000 0.135 0.000 0.827 36 D CB -0.207 40.690 40.800 0.163 0.000 0.989 36 D HN 0.376 nan 8.370 nan 0.000 0.494 37 F N 2.782 122.677 119.950 -0.091 0.000 2.635 37 F HA -0.051 4.476 4.527 -0.000 0.000 0.379 37 F C 0.526 176.181 175.800 -0.241 0.000 1.094 37 F CA -0.032 57.818 58.000 -0.249 0.000 1.300 37 F CB 0.484 39.344 39.000 -0.233 0.000 1.035 37 F HN -0.150 nan 8.300 nan 0.000 0.581 38 S N 5.805 120.851 115.700 -1.090 0.000 2.564 38 S HA 0.686 5.156 4.470 -0.000 0.000 0.274 38 S C -1.364 172.475 174.600 -1.268 0.000 1.124 38 S CA -0.882 56.775 58.200 -0.906 0.000 0.869 38 S CB 1.941 64.926 63.200 -0.358 0.000 1.105 38 S HN 0.685 nan 8.310 nan 0.000 0.472 39 F N 1.453 120.855 119.950 -0.913 0.000 2.536 39 F HA 0.714 5.241 4.527 -0.000 0.000 0.322 39 F C -1.916 173.721 175.800 -0.271 0.000 1.144 39 F CA -1.079 56.477 58.000 -0.740 0.000 0.924 39 F CB 0.993 39.621 39.000 -0.620 0.000 1.181 39 F HN 0.542 nan 8.300 nan 0.000 0.438 40 I N 6.273 126.511 120.570 -0.553 0.000 2.330 40 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 40 I C -0.220 175.761 176.117 -0.227 0.000 1.001 40 I CA -0.494 60.682 61.300 -0.207 0.000 1.193 40 I CB 0.868 38.740 38.000 -0.213 0.000 1.345 40 I HN 0.544 nan 8.210 nan 0.000 0.461 41 D N 4.328 124.846 120.400 0.197 0.000 2.411 41 D HA 0.151 4.791 4.640 -0.000 0.000 0.251 41 D C 1.385 177.729 176.300 0.073 0.000 1.201 41 D CA -0.473 53.652 54.000 0.208 0.000 0.996 41 D CB 0.647 41.755 40.800 0.513 0.000 1.101 41 D HN 0.541 nan 8.370 nan 0.000 0.504 42 G N -1.091 107.754 108.800 0.074 0.000 2.625 42 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.214 42 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.214 42 G C 0.969 175.962 174.900 0.156 0.000 1.132 42 G CA 0.289 45.485 45.100 0.160 0.000 0.782 42 G HN 0.338 nan 8.290 nan 0.000 0.538 43 Q N -0.452 119.431 119.800 0.138 0.000 2.319 43 Q HA 0.186 4.526 4.340 -0.000 0.000 0.202 43 Q C 1.741 177.780 176.000 0.065 0.000 0.896 43 Q CA 0.559 56.419 55.803 0.095 0.000 0.942 43 Q CB 0.535 29.323 28.738 0.083 0.000 1.083 43 Q HN 0.507 nan 8.270 nan 0.000 0.510 44 G N 1.804 110.645 108.800 0.067 0.000 2.141 44 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.242 44 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.242 44 G C 0.196 175.112 174.900 0.027 0.000 0.982 44 G CA 0.267 45.390 45.100 0.038 0.000 0.662 44 G HN 0.307 nan 8.290 nan 0.000 0.527 45 R N 0.556 121.088 120.500 0.053 0.000 2.389 45 R HA 0.442 4.782 4.340 -0.000 0.000 0.295 45 R C 0.393 176.682 176.300 -0.018 0.000 1.075 45 R CA -0.158 55.919 56.100 -0.038 0.000 1.005 45 R CB 0.334 30.585 30.300 -0.082 0.000 0.987 45 R HN 0.410 nan 8.270 nan 0.000 0.452 46 Q N 3.993 123.699 119.800 -0.157 0.000 2.278 46 Q HA 0.261 4.601 4.340 -0.000 0.000 0.257 46 Q C -1.611 174.245 176.000 -0.240 0.000 0.928 46 Q CA -0.365 55.387 55.803 -0.085 0.000 0.932 46 Q CB 0.756 29.450 28.738 -0.073 0.000 1.221 46 Q HN 0.457 nan 8.270 nan 0.000 0.434 47 F N 2.678 122.659 119.950 0.052 0.000 2.480 47 F HA 0.319 4.846 4.527 -0.000 0.000 0.329 47 F C 0.122 175.935 175.800 0.022 0.000 1.091 47 F CA -0.916 57.134 58.000 0.084 0.000 0.972 47 F CB 1.254 40.367 39.000 0.190 0.000 1.150 47 F HN 0.644 nan 8.300 nan 0.000 0.467 48 D N 1.122 121.649 120.400 0.212 0.000 2.451 48 D HA 0.456 5.096 4.640 -0.000 0.000 0.259 48 D C 1.116 177.590 176.300 0.291 0.000 1.201 48 D CA -0.341 53.759 54.000 0.167 0.000 1.028 48 D CB 0.214 41.080 40.800 0.111 0.000 1.095 48 D HN 0.539 nan 8.370 nan 0.000 0.539 49 A N 0.139 123.130 122.820 0.284 0.000 1.870 49 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 49 A C 1.923 179.536 177.584 0.048 0.000 1.224 49 A CA 2.062 54.187 52.037 0.146 0.000 0.650 49 A CB -1.004 18.001 19.000 0.008 0.000 0.836 49 A HN 0.683 nan 8.150 nan 0.000 0.454 50 E N -0.890 119.333 120.200 0.039 0.000 2.058 50 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 50 E C 2.321 178.976 176.600 0.092 0.000 0.997 50 E CA 2.111 58.527 56.400 0.027 0.000 0.801 50 E CB -0.801 28.937 29.700 0.063 0.000 0.746 50 E HN 0.878 nan 8.360 nan 0.000 0.450 51 T N -1.469 113.207 114.554 0.204 0.000 2.985 51 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 51 T C 2.001 176.995 174.700 0.491 0.000 1.076 51 T CA 0.862 63.172 62.100 0.350 0.000 1.135 51 T CB -0.495 68.608 68.868 0.391 0.000 0.890 51 T HN 0.192 nan 8.240 nan 0.000 0.480 52 Y N 2.269 122.728 120.300 0.265 0.000 2.114 52 Y HA 0.028 4.578 4.550 -0.000 0.000 0.284 52 Y C 2.005 177.901 175.900 -0.007 0.000 1.143 52 Y CA 1.170 59.277 58.100 0.013 0.000 1.135 52 Y CB -0.625 37.805 38.460 -0.050 0.000 0.980 52 Y HN 0.176 nan 8.280 nan 0.000 0.499 53 L N 0.077 121.204 121.223 -0.160 0.000 2.042 53 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 53 L C 2.129 178.864 176.870 -0.226 0.000 1.076 53 L CA 1.608 56.287 54.840 -0.268 0.000 0.749 53 L CB -0.697 41.270 42.059 -0.154 0.000 0.893 53 L HN 0.199 nan 8.230 nan 0.000 0.432 54 D N -0.938 119.373 120.400 -0.149 0.000 2.149 54 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 54 D C 2.018 178.113 176.300 -0.343 0.000 0.990 54 D CA 1.524 55.385 54.000 -0.232 0.000 0.839 54 D CB -0.112 40.529 40.800 -0.265 0.000 0.948 54 D HN 0.479 nan 8.370 nan 0.000 0.460 55 H N -2.368 116.594 119.070 -0.180 0.000 2.516 55 H HA 0.134 4.690 4.556 -0.000 0.000 0.284 55 H C 0.914 175.951 175.328 -0.485 0.000 0.999 55 H CA 0.640 56.523 56.048 -0.275 0.000 1.303 55 H CB 0.324 29.921 29.762 -0.274 0.000 1.452 55 H HN 0.131 nan 8.280 nan 0.000 0.530 56 Y N -1.205 118.856 120.300 -0.398 0.000 2.444 56 Y HA 0.250 4.800 4.550 -0.000 0.000 0.252 56 Y C 0.391 176.162 175.900 -0.215 0.000 1.091 56 Y CA 0.021 57.897 58.100 -0.373 0.000 1.276 56 Y CB 1.430 39.473 38.460 -0.694 0.000 1.170 56 Y HN -0.124 nan 8.280 nan 0.000 0.517 57 V N 0.474 120.274 119.914 -0.189 0.000 2.656 57 V HA 0.244 4.364 4.120 -0.000 0.000 0.312 57 V C -1.284 174.747 176.094 -0.104 0.000 1.181 57 V CA -0.404 61.822 62.300 -0.123 0.000 1.250 57 V CB 0.594 32.309 31.823 -0.181 0.000 1.468 57 V HN 0.088 nan 8.190 nan 0.000 0.651 58 D N 1.717 122.058 120.400 -0.098 0.000 2.602 58 D HA 0.420 5.060 4.640 -0.000 0.000 0.245 58 D C -2.288 173.960 176.300 -0.087 0.000 1.325 58 D CA -1.757 52.183 54.000 -0.100 0.000 0.952 58 D CB 3.175 43.891 40.800 -0.139 0.000 1.317 58 D HN 0.048 nan 8.370 nan 0.000 0.577 59 P HA 0.086 nan 4.420 nan 0.000 0.242 59 P C 0.239 177.501 177.300 -0.063 0.000 1.197 59 P CA 0.366 63.446 63.100 -0.033 0.000 0.765 59 P CB 0.449 32.147 31.700 -0.003 0.000 0.936 60 D N -1.168 119.178 120.400 -0.090 0.000 2.348 60 D HA -0.032 4.608 4.640 -0.000 0.000 0.211 60 D C 1.803 178.004 176.300 -0.165 0.000 0.998 60 D CA 0.811 54.749 54.000 -0.103 0.000 0.873 60 D CB 0.159 40.905 40.800 -0.090 0.000 0.925 60 D HN 0.180 nan 8.370 nan 0.000 0.524 61 Q N -0.436 119.226 119.800 -0.228 0.000 2.548 61 Q HA 0.289 4.629 4.340 -0.000 0.000 0.230 61 Q C 0.700 176.402 176.000 -0.496 0.000 0.899 61 Q CA 0.084 55.641 55.803 -0.409 0.000 0.936 61 Q CB 1.686 30.159 28.738 -0.443 0.000 1.114 61 Q HN 0.237 nan 8.270 nan 0.000 0.606 62 I N 1.572 121.955 120.570 -0.312 0.000 2.545 62 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 62 I C -1.485 174.577 176.117 -0.092 0.000 1.040 62 I CA -0.629 60.521 61.300 -0.250 0.000 1.068 62 I CB 1.770 39.558 38.000 -0.353 0.000 1.251 62 I HN -0.067 nan 8.210 nan 0.000 0.424 63 Q N 6.438 126.219 119.800 -0.032 0.000 2.347 63 Q HA 0.325 4.665 4.340 -0.000 0.000 0.265 63 Q C -1.833 174.251 176.000 0.139 0.000 1.024 63 Q CA -0.225 55.627 55.803 0.082 0.000 0.731 63 Q CB 1.383 30.165 28.738 0.074 0.000 1.245 63 Q HN 0.444 nan 8.270 nan 0.000 0.472 64 W N 1.342 122.714 121.300 0.121 0.000 2.287 64 W HA 0.227 4.887 4.660 -0.000 0.000 0.313 64 W C 1.280 177.893 176.519 0.157 0.000 1.267 64 W CA 0.069 57.530 57.345 0.194 0.000 1.201 64 W CB 1.111 30.641 29.460 0.115 0.000 1.196 64 W HN 0.764 nan 8.180 nan 0.000 0.536 65 S N 1.169 117.104 115.700 0.393 0.000 2.497 65 S HA 0.182 4.652 4.470 -0.000 0.000 0.221 65 S C 0.254 175.016 174.600 0.269 0.000 1.037 65 S CA 0.208 58.565 58.200 0.263 0.000 0.920 65 S CB 0.073 63.375 63.200 0.171 0.000 0.800 65 S HN 0.531 nan 8.310 nan 0.000 0.505 66 N N 0.329 119.281 118.700 0.421 0.000 3.171 66 N HA 0.200 4.940 4.740 -0.000 0.000 0.239 66 N C -2.386 173.472 175.510 0.579 0.000 1.275 66 N CA -0.208 53.066 53.050 0.373 0.000 0.920 66 N CB 2.033 40.611 38.487 0.151 0.000 1.554 66 N HN 0.399 nan 8.380 nan 0.000 0.504 67 Q N 2.703 122.775 119.800 0.453 0.000 2.394 67 Q HA 0.487 4.827 4.340 -0.000 0.000 0.261 67 Q C -1.147 175.089 176.000 0.394 0.000 1.023 67 Q CA -0.513 55.574 55.803 0.475 0.000 0.720 67 Q CB 0.583 29.508 28.738 0.313 0.000 1.241 67 Q HN 0.538 nan 8.270 nan 0.000 0.483 68 I N 2.369 123.141 120.570 0.337 0.000 2.379 68 I HA 0.093 4.263 4.170 -0.000 0.000 0.290 68 I C 0.393 176.617 176.117 0.178 0.000 1.063 68 I CA 0.164 61.593 61.300 0.215 0.000 1.351 68 I CB 1.603 39.717 38.000 0.190 0.000 1.410 68 I HN 0.461 nan 8.210 nan 0.000 0.505 69 S N 5.629 121.395 115.700 0.110 0.000 2.494 69 S HA 0.140 4.610 4.470 -0.000 0.000 0.312 69 S C 1.186 175.822 174.600 0.060 0.000 1.121 69 S CA -0.438 57.809 58.200 0.079 0.000 1.068 69 S CB -0.044 63.169 63.200 0.022 0.000 1.141 69 S HN 0.651 nan 8.310 nan 0.000 0.527 70 E N 2.682 122.928 120.200 0.076 0.000 2.204 70 E HA 0.019 4.369 4.350 -0.000 0.000 0.194 70 E C 0.645 177.268 176.600 0.039 0.000 0.989 70 E CA 0.273 56.707 56.400 0.057 0.000 0.824 70 E CB 0.205 29.943 29.700 0.064 0.000 0.756 70 E HN 0.511 nan 8.360 nan 0.000 0.477 74 V N 3.479 123.370 119.914 -0.038 0.000 2.495 74 V HA 0.618 4.738 4.120 -0.000 0.000 0.298 74 V C -0.292 175.746 176.094 -0.093 0.000 1.031 74 V CA -0.500 61.757 62.300 -0.071 0.000 0.871 74 V CB 1.973 33.722 31.823 -0.124 0.000 0.988 74 V HN 0.960 nan 8.190 nan 0.000 0.432 75 E N 3.349 123.482 120.200 -0.113 0.000 2.216 75 E HA 0.534 4.884 4.350 -0.000 0.000 0.260 75 E C -1.389 174.972 176.600 -0.397 0.000 0.880 75 E CA -0.622 55.616 56.400 -0.269 0.000 0.765 75 E CB 2.587 32.118 29.700 -0.281 0.000 1.174 75 E HN 0.436 nan 8.360 nan 0.000 0.417 76 V N 4.552 124.203 119.914 -0.438 0.000 2.407 76 V HA 0.351 4.471 4.120 -0.000 0.000 0.278 76 V C -0.344 175.496 176.094 -0.423 0.000 1.037 76 V CA -0.257 61.836 62.300 -0.344 0.000 0.900 76 V CB 0.004 31.533 31.823 -0.489 0.000 0.983 76 V HN 0.551 nan 8.190 nan 0.000 0.459 77 F N 1.518 121.523 119.950 0.091 0.000 2.635 77 F HA 0.389 4.916 4.527 -0.000 0.000 0.362 77 F C 1.728 177.578 175.800 0.082 0.000 1.182 77 F CA -0.466 57.588 58.000 0.089 0.000 1.119 77 F CB 0.393 39.452 39.000 0.100 0.000 1.713 77 F HN 0.494 nan 8.300 nan 0.000 0.512 78 E N -0.178 120.200 120.200 0.296 0.000 2.008 78 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 78 E C 1.326 178.021 176.600 0.159 0.000 0.986 78 E CA 1.893 58.391 56.400 0.164 0.000 0.807 78 E CB -0.206 29.582 29.700 0.147 0.000 0.766 78 E HN 0.550 nan 8.360 nan 0.000 0.450 79 T N -0.372 114.328 114.554 0.244 0.000 3.044 79 T HA 0.128 4.478 4.350 -0.000 0.000 0.260 79 T C -0.508 174.460 174.700 0.447 0.000 1.019 79 T CA 0.516 62.794 62.100 0.297 0.000 0.921 79 T CB 0.549 69.576 68.868 0.265 0.000 1.053 79 T HN 0.390 nan 8.240 nan 0.000 0.533 80 T N -0.628 114.234 114.554 0.513 0.000 2.883 80 T HA 0.848 5.198 4.350 -0.000 0.000 0.301 80 T C -1.339 173.787 174.700 0.710 0.000 1.158 80 T CA -0.926 61.557 62.100 0.639 0.000 1.007 80 T CB 2.268 71.360 68.868 0.374 0.000 1.186 80 T HN 0.015 nan 8.240 nan 0.000 0.499 81 A N 1.130 124.301 122.820 0.586 0.000 2.449 81 A HA 0.824 5.144 4.320 -0.000 0.000 0.302 81 A C -1.501 176.307 177.584 0.373 0.000 1.048 81 A CA -0.858 51.367 52.037 0.314 0.000 0.708 81 A CB 1.701 20.571 19.000 -0.217 0.000 1.274 81 A HN 1.047 nan 8.150 nan 0.000 0.410 82 L N 2.666 124.089 121.223 0.333 0.000 2.325 82 L HA 0.719 5.059 4.340 -0.000 0.000 0.281 82 L C -1.271 175.722 176.870 0.205 0.000 1.004 82 L CA -0.308 54.716 54.840 0.307 0.000 0.823 82 L CB 1.808 44.078 42.059 0.351 0.000 1.236 82 L HN 0.448 nan 8.230 nan 0.000 0.415 83 V N 4.933 124.987 119.914 0.232 0.000 2.448 83 V HA 0.518 4.638 4.120 -0.000 0.000 0.295 83 V C -0.463 175.716 176.094 0.141 0.000 1.025 83 V CA -0.565 61.833 62.300 0.163 0.000 0.859 83 V CB 1.634 33.584 31.823 0.212 0.000 0.988 83 V HN 0.763 nan 8.190 nan 0.000 0.431 84 Q N 3.258 123.112 119.800 0.091 0.000 2.316 84 Q HA 0.722 5.062 4.340 -0.000 0.000 0.264 84 Q C -0.813 175.227 176.000 0.068 0.000 0.987 84 Q CA -0.479 55.368 55.803 0.075 0.000 0.852 84 Q CB 2.914 31.689 28.738 0.061 0.000 1.287 84 Q HN 0.772 nan 8.270 nan 0.000 0.448 85 E N 2.410 122.657 120.200 0.078 0.000 2.343 85 E HA 0.418 4.768 4.350 -0.000 0.000 0.278 85 E C -1.427 175.235 176.600 0.103 0.000 0.910 85 E CA -0.589 55.863 56.400 0.088 0.000 0.757 85 E CB 1.689 31.457 29.700 0.112 0.000 1.218 85 E HN 0.540 nan 8.360 nan 0.000 0.435 86 I N 4.417 125.047 120.570 0.099 0.000 2.330 86 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 86 I C -0.264 175.941 176.117 0.146 0.000 1.001 86 I CA -0.870 60.501 61.300 0.117 0.000 1.193 86 I CB 1.232 39.282 38.000 0.083 0.000 1.345 86 I HN 0.258 nan 8.210 nan 0.000 0.461 87 V N 2.479 122.519 119.914 0.211 0.000 2.715 87 V HA 0.557 4.677 4.120 -0.000 0.000 0.310 87 V C -0.395 175.854 176.094 0.258 0.000 1.054 87 V CA -0.740 61.715 62.300 0.257 0.000 0.928 87 V CB 1.899 33.926 31.823 0.340 0.000 1.007 87 V HN 0.777 nan 8.190 nan 0.000 0.437 88 E N 2.015 122.365 120.200 0.250 0.000 2.114 88 E HA 0.344 4.694 4.350 -0.000 0.000 0.266 88 E C -1.324 175.465 176.600 0.316 0.000 0.896 88 E CA -0.638 55.883 56.400 0.201 0.000 0.750 88 E CB 1.058 30.865 29.700 0.177 0.000 1.121 88 E HN 0.836 nan 8.360 nan 0.000 0.413 89 D N 3.045 123.627 120.400 0.304 0.000 2.225 89 D HA 0.242 4.882 4.640 -0.000 0.000 0.248 89 D C -0.604 175.724 176.300 0.047 0.000 1.096 89 D CA 0.009 54.289 54.000 0.467 0.000 0.863 89 D CB 0.814 42.039 40.800 0.708 0.000 1.156 89 D HN 0.459 nan 8.370 nan 0.000 0.450 90 H N 2.782 122.001 119.070 0.249 0.000 2.800 90 H HA 0.361 4.917 4.556 -0.000 0.000 0.322 90 H C -0.636 174.721 175.328 0.048 0.000 0.979 90 H CA -0.623 55.460 56.048 0.059 0.000 1.277 90 H CB 0.764 30.602 29.762 0.126 0.000 1.484 90 H HN 0.328 nan 8.280 nan 0.000 0.512 91 F N -0.559 119.358 119.950 -0.054 0.000 2.668 91 F HA 0.596 5.123 4.527 0.000 0.000 0.309 91 F C -0.901 174.894 175.800 -0.008 0.000 1.117 91 F CA -1.084 56.802 58.000 -0.190 0.000 0.951 91 F CB 1.086 39.602 39.000 -0.806 0.000 1.323 91 F HN 0.098 nan 8.300 nan 0.000 0.451 92 S N 0.995 116.878 115.700 0.305 0.000 2.541 92 S HA 0.557 5.027 4.470 -0.000 0.000 0.283 92 S C -1.869 172.974 174.600 0.405 0.000 1.196 92 S CA -0.421 57.956 58.200 0.296 0.000 1.062 92 S CB 0.959 64.249 63.200 0.149 0.000 1.009 92 S HN 0.667 nan 8.310 nan 0.000 0.502 93 Y N 0.654 121.136 120.300 0.303 0.000 2.317 93 Y HA 0.459 5.009 4.550 -0.000 0.000 0.329 93 Y C 0.403 176.418 175.900 0.191 0.000 1.101 93 Y CA 0.060 58.279 58.100 0.198 0.000 1.228 93 Y CB 0.631 39.188 38.460 0.160 0.000 1.123 93 Y HN 0.918 nan 8.280 nan 0.000 0.457 94 G N 3.116 111.971 108.800 0.092 0.000 2.182 94 G HA2 0.025 3.985 3.960 -0.000 0.000 0.248 94 G HA3 0.025 3.985 3.960 -0.000 0.000 0.248 94 G C 0.740 175.704 174.900 0.108 0.000 1.042 94 G CA 1.083 46.243 45.100 0.101 0.000 0.775 94 G HN 1.950 nan 8.290 nan 0.000 0.501 95 R N -2.878 117.673 120.500 0.085 0.000 3.785 95 R HA -0.156 4.184 4.340 -0.000 0.000 0.476 95 R C 1.594 177.916 176.300 0.036 0.000 0.905 95 R CA 2.759 58.890 56.100 0.051 0.000 1.412 95 R CB -2.647 27.671 30.300 0.029 0.000 2.077 95 R HN 2.099 nan 8.270 nan 0.000 0.504 99 I N 1.584 122.024 120.570 -0.217 0.000 2.689 99 I HA 0.931 5.101 4.170 -0.000 0.000 0.299 99 I C -0.049 175.914 176.117 -0.257 0.000 1.059 99 I CA -0.955 60.146 61.300 -0.332 0.000 1.055 99 I CB 2.542 40.343 38.000 -0.330 0.000 1.243 99 I HN 0.774 nan 8.210 nan 0.000 0.425 100 G N 4.133 112.766 108.800 -0.279 0.000 2.768 100 G HA2 0.534 4.494 3.960 -0.000 0.000 0.297 100 G HA3 0.534 4.494 3.960 -0.000 0.000 0.297 100 G C -1.500 173.136 174.900 -0.440 0.000 1.430 100 G CA -0.762 44.131 45.100 -0.345 0.000 1.030 100 G HN 0.489 nan 8.290 nan 0.000 0.553 101 R N 0.240 120.398 120.500 -0.569 0.000 2.604 101 R HA 0.771 5.111 4.340 -0.000 0.000 0.287 101 R C -1.243 174.654 176.300 -0.671 0.000 0.970 101 R CA -0.551 55.307 56.100 -0.403 0.000 0.946 101 R CB 1.676 31.868 30.300 -0.180 0.000 1.127 101 R HN 0.390 nan 8.270 nan 0.000 0.473 102 F N -0.068 119.937 119.950 0.092 0.000 2.601 102 F HA 0.410 4.937 4.527 0.000 0.000 0.309 102 F C -0.057 175.784 175.800 0.068 0.000 1.089 102 F CA -0.997 57.053 58.000 0.084 0.000 0.940 102 F CB 1.777 40.848 39.000 0.118 0.000 1.273 102 F HN 0.177 nan 8.300 nan 0.000 0.450 103 R N 1.384 122.027 120.500 0.239 0.000 2.229 103 R HA 0.622 4.962 4.340 -0.000 0.000 0.328 103 R C -0.724 175.638 176.300 0.104 0.000 1.009 103 R CA -0.191 55.993 56.100 0.140 0.000 0.864 103 R CB 0.983 31.337 30.300 0.089 0.000 1.085 103 R HN 0.757 nan 8.270 nan 0.000 0.453 104 S N 2.083 117.818 115.700 0.060 0.000 2.566 104 S HA 0.644 5.114 4.470 -0.000 0.000 0.298 104 S C -1.031 173.513 174.600 -0.093 0.000 1.083 104 S CA -0.814 57.330 58.200 -0.093 0.000 0.978 104 S CB 2.128 65.269 63.200 -0.098 0.000 1.073 104 S HN 0.351 nan 8.310 nan 0.000 0.491 105 V N 1.917 121.711 119.914 -0.200 0.000 2.735 105 V HA 0.862 4.982 4.120 -0.000 0.000 0.310 105 V C -0.992 175.067 176.094 -0.058 0.000 1.061 105 V CA -0.209 62.063 62.300 -0.047 0.000 0.913 105 V CB 2.064 33.911 31.823 0.040 0.000 1.005 105 V HN 1.230 nan 8.190 nan 0.000 0.428 106 S N 6.198 121.996 115.700 0.164 0.000 2.595 106 S HA 0.824 5.294 4.470 -0.000 0.000 0.281 106 S C -1.151 173.603 174.600 0.257 0.000 1.117 106 S CA -0.671 57.705 58.200 0.293 0.000 0.873 106 S CB 1.972 65.439 63.200 0.444 0.000 1.108 106 S HN 0.838 nan 8.310 nan 0.000 0.477 107 L N 1.879 123.226 121.223 0.206 0.000 2.385 107 L HA 0.668 5.008 4.340 -0.000 0.000 0.273 107 L C -2.014 174.903 176.870 0.079 0.000 0.990 107 L CA -0.380 54.597 54.840 0.228 0.000 0.821 107 L CB 1.122 43.348 42.059 0.278 0.000 1.279 107 L HN 0.749 nan 8.230 nan 0.000 0.412 108 Y N 2.613 123.167 120.300 0.424 0.000 2.446 108 Y HA 0.550 5.100 4.550 -0.000 0.000 0.338 108 Y C -0.517 175.825 175.900 0.737 0.000 1.055 108 Y CA -0.587 57.830 58.100 0.528 0.000 1.101 108 Y CB 1.496 40.086 38.460 0.216 0.000 1.221 108 Y HN 0.551 nan 8.280 nan 0.000 0.460 109 H N 2.659 122.187 119.070 0.763 0.000 2.539 109 H HA 0.180 4.736 4.556 -0.000 0.000 0.332 109 H C -1.552 174.063 175.328 0.478 0.000 1.031 109 H CA -1.572 54.780 56.048 0.507 0.000 1.206 109 H CB 0.737 30.619 29.762 0.200 0.000 1.446 109 H HN 0.796 nan 8.280 nan 0.000 0.496 110 W N 6.810 127.963 121.300 -0.246 0.000 2.311 110 W HA 0.633 5.293 4.660 0.000 0.000 0.317 110 W C -1.620 174.515 176.519 -0.640 0.000 1.065 110 W CA -0.532 56.343 57.345 -0.783 0.000 1.364 110 W CB 0.162 28.793 29.460 -1.382 0.000 1.233 110 W HN 0.744 nan 8.180 nan 0.000 0.409 111 A N 5.575 127.880 122.820 -0.859 0.000 2.475 111 A HA 0.402 4.722 4.320 -0.000 0.000 0.301 111 A C 0.173 177.349 177.584 -0.679 0.000 1.059 111 A CA -0.680 50.937 52.037 -0.700 0.000 0.710 111 A CB 0.972 19.654 19.000 -0.530 0.000 1.288 111 A HN 0.687 nan 8.150 nan 0.000 0.408 112 N N 1.640 120.022 118.700 -0.530 0.000 2.727 112 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 112 N C -0.392 174.793 175.510 -0.542 0.000 1.048 112 N CA 1.307 54.111 53.050 -0.410 0.000 0.714 112 N CB -0.607 37.723 38.487 -0.262 0.000 0.959 112 N HN 0.870 nan 8.380 nan 0.000 0.544 113 E N -3.642 116.024 120.200 -0.890 0.000 2.791 113 E HA -0.209 4.141 4.350 -0.000 0.000 0.271 113 E C 0.684 176.636 176.600 -1.080 0.000 1.044 113 E CA 1.442 57.231 56.400 -1.018 0.000 0.814 113 E CB -1.636 27.836 29.700 -0.380 0.000 1.400 113 E HN 0.728 nan 8.360 nan 0.000 0.423 114 G N -0.639 107.457 108.800 -1.174 0.000 2.660 114 G HA2 0.531 4.491 3.960 -0.000 0.000 0.294 114 G HA3 0.531 4.491 3.960 -0.000 0.000 0.294 114 G C -1.331 173.352 174.900 -0.362 0.000 1.369 114 G CA -0.831 43.962 45.100 -0.512 0.000 0.912 114 G HN 0.035 nan 8.290 nan 0.000 0.479 115 W N 0.352 121.747 121.300 0.157 0.000 2.512 115 W HA 0.684 5.344 4.660 -0.000 0.000 0.335 115 W C 0.383 177.046 176.519 0.240 0.000 1.088 115 W CA -0.533 56.983 57.345 0.284 0.000 1.236 115 W CB 2.058 31.715 29.460 0.328 0.000 1.307 115 W HN 0.182 nan 8.180 nan 0.000 0.567 116 K N 1.175 121.954 120.400 0.631 0.000 2.435 116 K HA 0.232 4.552 4.320 -0.000 0.000 0.251 116 K C -1.462 175.577 176.600 0.732 0.000 0.954 116 K CA -1.069 55.550 56.287 0.553 0.000 0.820 116 K CB 1.958 34.693 32.500 0.392 0.000 1.292 116 K HN 0.333 nan 8.250 nan 0.000 0.436 117 W N 3.239 124.780 121.300 0.403 0.000 2.356 117 W HA 0.113 4.773 4.660 0.000 0.000 0.311 117 W C 0.591 177.333 176.519 0.372 0.000 1.328 117 W CA 0.107 57.590 57.345 0.230 0.000 1.251 117 W CB 0.223 29.762 29.460 0.132 0.000 1.280 117 W HN 0.783 nan 8.180 nan 0.000 0.524 118 H N 4.119 123.389 119.070 0.333 0.000 2.501 118 H HA 0.239 4.795 4.556 -0.000 0.000 0.281 118 H C -0.857 174.499 175.328 0.046 0.000 0.988 118 H CA 0.573 56.787 56.048 0.277 0.000 1.232 118 H CB 0.202 30.115 29.762 0.252 0.000 1.455 118 H HN 0.215 nan 8.280 nan 0.000 0.501 119 F N 0.718 120.510 119.950 -0.265 0.000 2.601 119 F HA 0.479 5.006 4.527 -0.000 0.000 0.309 119 F C -1.586 174.063 175.800 -0.252 0.000 1.089 119 F CA -0.822 56.901 58.000 -0.461 0.000 0.940 119 F CB 1.616 40.475 39.000 -0.235 0.000 1.273 119 F HN 0.164 nan 8.300 nan 0.000 0.450 120 H N 2.810 121.004 119.070 -1.460 0.000 2.974 120 H HA 0.503 5.059 4.556 -0.000 0.000 0.366 120 H C -1.700 172.790 175.328 -1.397 0.000 1.155 120 H CA -0.361 55.100 56.048 -0.979 0.000 1.186 120 H CB 1.985 31.407 29.762 -0.567 0.000 1.799 120 H HN 0.747 nan 8.280 nan 0.000 0.541 121 Q N 4.142 123.280 119.800 -1.104 0.000 2.309 121 Q HA 0.466 4.806 4.340 -0.000 0.000 0.273 121 Q C -1.812 173.835 176.000 -0.588 0.000 1.040 121 Q CA -0.793 54.567 55.803 -0.739 0.000 0.834 121 Q CB 1.746 30.322 28.738 -0.269 0.000 1.345 121 Q HN 0.620 nan 8.270 nan 0.000 0.414 122 L N 2.463 123.422 121.223 -0.439 0.000 2.317 122 L HA 0.640 4.980 4.340 -0.000 0.000 0.281 122 L C -0.638 176.215 176.870 -0.028 0.000 1.024 122 L CA -0.681 54.008 54.840 -0.253 0.000 0.810 122 L CB 2.170 43.976 42.059 -0.421 0.000 1.240 122 L HN 0.681 nan 8.230 nan 0.000 0.427 123 T N 2.893 117.515 114.554 0.113 0.000 2.847 123 T HA 0.355 4.705 4.350 -0.000 0.000 0.291 123 T C -2.568 172.301 174.700 0.281 0.000 0.998 123 T CA -1.377 60.820 62.100 0.161 0.000 0.967 123 T CB 1.818 70.738 68.868 0.086 0.000 0.954 123 T HN 0.243 nan 8.240 nan 0.000 0.441 124 P HA 0.249 nan 4.420 nan 0.000 0.266 124 P C -0.692 176.621 177.300 0.022 0.000 1.195 124 P CA -0.192 63.009 63.100 0.168 0.000 0.768 124 P CB 0.552 32.327 31.700 0.125 0.000 0.838 125 L N 2.270 123.434 121.223 -0.099 0.000 2.319 125 L HA 0.415 4.754 4.340 -0.000 0.000 0.267 125 L C 0.372 177.176 176.870 -0.109 0.000 1.011 125 L CA -1.163 53.635 54.840 -0.070 0.000 0.818 125 L CB 1.250 43.280 42.059 -0.049 0.000 1.316 125 L HN 0.208 nan 8.230 nan 0.000 0.432 126 D N 2.070 122.431 120.400 -0.065 0.000 2.423 126 D HA 0.130 4.770 4.640 -0.000 0.000 0.238 126 D C -2.040 174.213 176.300 -0.078 0.000 1.142 126 D CA -0.594 53.367 54.000 -0.065 0.000 0.884 126 D CB 0.275 41.053 40.800 -0.037 0.000 1.199 126 D HN 0.235 nan 8.370 nan 0.000 0.438 127 P HA 0.023 nan 4.420 nan 0.000 0.269 127 P C -0.148 177.126 177.300 -0.044 0.000 1.215 127 P CA -0.210 62.845 63.100 -0.076 0.000 0.780 127 P CB 0.613 32.271 31.700 -0.070 0.000 0.898 128 S N 0.000 115.682 115.700 -0.031 0.000 2.498 128 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 128 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 128 S CB 0.000 63.207 63.200 0.012 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517