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 2nn2_1_B DATA FIRST_RESID 7 DATA SEQUENCE GPIGIPFPDH SSDILSGLNE QRTQGLLCDV VILVEGREFP THRSVLAACS DATA SEQUENCE QYFKKLFTSX XXXXXQNVYE IDFVSAEALT ALMDFAYTAT LTVSTANVGD DATA SEQUENCE ILSAARLLEI PAVSHVCADL LDR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.901 174.900 0.002 0.000 0.946 7 G CA 0.000 45.101 45.100 0.002 0.000 0.502 8 P HA 0.552 nan 4.420 nan 0.000 0.276 8 P C -1.024 176.279 177.300 0.004 0.000 1.230 8 P CA -0.333 62.769 63.100 0.004 0.000 0.776 8 P CB 1.628 33.330 31.700 0.004 0.000 0.888 9 I N 0.851 121.425 120.570 0.006 0.000 2.498 9 I HA 0.422 4.592 4.170 -0.000 0.000 0.290 9 I C -0.195 175.928 176.117 0.011 0.000 1.032 9 I CA -0.775 60.527 61.300 0.005 0.000 1.073 9 I CB 2.110 40.110 38.000 0.000 0.000 1.251 9 I HN 0.611 nan 8.210 nan 0.000 0.426 10 G N 8.478 117.283 108.800 0.009 0.000 2.663 10 G HA2 0.395 4.355 3.960 -0.000 0.000 0.320 10 G HA3 0.395 4.355 3.960 -0.000 0.000 0.320 10 G C -0.214 174.692 174.900 0.011 0.000 0.937 10 G CA -0.427 44.684 45.100 0.019 0.000 1.332 10 G HN 0.587 nan 8.290 nan 0.000 0.461 11 I N 4.764 125.349 120.570 0.025 0.000 2.363 11 I HA 0.166 4.336 4.170 -0.000 0.000 0.292 11 I C -1.533 174.565 176.117 -0.031 0.000 1.075 11 I CA -1.574 59.702 61.300 -0.041 0.000 1.333 11 I CB 1.205 39.170 38.000 -0.057 0.000 1.415 11 I HN 0.302 nan 8.210 nan 0.000 0.502 12 P HA 0.231 nan 4.420 nan 0.000 0.279 12 P C -1.054 176.140 177.300 -0.176 0.000 1.239 12 P CA -0.140 62.948 63.100 -0.019 0.000 0.789 12 P CB 0.612 32.299 31.700 -0.022 0.000 0.933 13 F N 3.851 123.799 119.950 -0.003 0.000 2.359 13 F HA 0.269 4.796 4.527 -0.001 0.000 0.370 13 F C -0.912 174.919 175.800 0.052 0.000 1.077 13 F CA -1.935 56.077 58.000 0.019 0.000 1.136 13 F CB 1.164 40.169 39.000 0.008 0.000 1.387 13 F HN 0.259 nan 8.300 nan 0.000 0.468 14 P HA -0.130 nan 4.420 nan 0.000 0.222 14 P C 0.404 177.769 177.300 0.109 0.000 1.147 14 P CA 1.342 64.499 63.100 0.095 0.000 0.790 14 P CB 0.485 32.209 31.700 0.040 0.000 0.780 15 D N -2.075 118.406 120.400 0.135 0.000 2.369 15 D HA -0.030 4.610 4.640 -0.000 0.000 0.211 15 D C 1.625 177.992 176.300 0.112 0.000 1.077 15 D CA 0.088 54.149 54.000 0.102 0.000 0.842 15 D CB -0.379 40.467 40.800 0.077 0.000 0.947 15 D HN 0.297 nan 8.370 nan 0.000 0.509 16 H N 1.864 120.985 119.070 0.085 0.000 2.319 16 H HA -0.167 4.389 4.556 0.000 0.000 0.299 16 H C 2.090 177.422 175.328 0.007 0.000 1.092 16 H CA 2.617 58.688 56.048 0.039 0.000 1.302 16 H CB 0.048 29.828 29.762 0.030 0.000 1.373 16 H HN 0.027 nan 8.280 nan 0.000 0.497 17 S N -0.995 114.650 115.700 -0.091 0.000 2.400 17 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 17 S C 2.243 176.749 174.600 -0.157 0.000 1.025 17 S CA 1.435 59.546 58.200 -0.150 0.000 0.993 17 S CB -0.527 62.654 63.200 -0.031 0.000 0.808 17 S HN 0.441 nan 8.310 nan 0.000 0.478 18 S N 1.872 117.514 115.700 -0.097 0.000 2.414 18 S HA -0.016 4.454 4.470 -0.000 0.000 0.227 18 S C 1.492 176.039 174.600 -0.088 0.000 1.022 18 S CA 0.939 59.095 58.200 -0.073 0.000 0.958 18 S CB -0.496 62.687 63.200 -0.028 0.000 0.797 18 S HN 0.537 nan 8.310 nan 0.000 0.493 19 D N 1.805 122.137 120.400 -0.115 0.000 2.104 19 D HA -0.057 4.583 4.640 -0.000 0.000 0.194 19 D C 1.882 178.084 176.300 -0.164 0.000 0.994 19 D CA 0.767 54.696 54.000 -0.118 0.000 0.830 19 D CB -0.273 40.466 40.800 -0.101 0.000 0.959 19 D HN 0.214 nan 8.370 nan 0.000 0.452 20 I N 0.541 120.936 120.570 -0.291 0.000 2.163 20 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 20 I C 2.467 178.502 176.117 -0.138 0.000 1.085 20 I CA 0.696 61.852 61.300 -0.240 0.000 1.347 20 I CB -0.894 36.911 38.000 -0.325 0.000 1.044 20 I HN 0.064 nan 8.210 nan 0.000 0.408 21 L N 0.359 121.506 121.223 -0.127 0.000 2.046 21 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 21 L C 2.787 179.652 176.870 -0.008 0.000 1.077 21 L CA 1.764 56.559 54.840 -0.074 0.000 0.747 21 L CB -0.687 41.318 42.059 -0.091 0.000 0.896 21 L HN 0.137 nan 8.230 nan 0.000 0.432 22 S N -0.868 114.817 115.700 -0.025 0.000 2.370 22 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 22 S C 2.001 176.603 174.600 0.004 0.000 1.033 22 S CA 1.337 59.536 58.200 -0.002 0.000 1.011 22 S CB -0.683 62.508 63.200 -0.015 0.000 0.852 22 S HN 0.649 nan 8.310 nan 0.000 0.457 23 G N 1.211 110.002 108.800 -0.016 0.000 2.408 23 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.217 23 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.217 23 G C 1.399 176.310 174.900 0.018 0.000 1.150 23 G CA 0.662 45.757 45.100 -0.008 0.000 0.776 23 G HN 0.512 nan 8.290 nan 0.000 0.542 24 L N 0.430 121.667 121.223 0.023 0.000 2.083 24 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 24 L C 2.668 179.659 176.870 0.203 0.000 1.083 24 L CA 1.269 56.160 54.840 0.084 0.000 0.752 24 L CB -0.401 41.665 42.059 0.013 0.000 0.899 24 L HN 0.215 nan 8.230 nan 0.000 0.433 25 N N 0.206 119.007 118.700 0.168 0.000 2.188 25 N HA -0.185 4.555 4.740 -0.000 0.000 0.184 25 N C 1.751 177.230 175.510 -0.051 0.000 1.018 25 N CA 1.241 54.310 53.050 0.032 0.000 0.858 25 N CB 0.076 38.616 38.487 0.088 0.000 0.989 25 N HN 0.283 nan 8.380 nan 0.000 0.426 26 E N -0.048 120.148 120.200 -0.006 0.000 2.077 26 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 26 E C 1.957 178.545 176.600 -0.020 0.000 0.989 26 E CA 0.975 57.364 56.400 -0.018 0.000 0.800 26 E CB -0.108 29.589 29.700 -0.005 0.000 0.746 26 E HN 0.550 nan 8.360 nan 0.000 0.452 27 Q N 0.323 120.135 119.800 0.020 0.000 2.061 27 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 27 Q C 2.326 178.304 176.000 -0.036 0.000 0.984 27 Q CA 1.553 57.381 55.803 0.042 0.000 0.846 27 Q CB -0.196 28.649 28.738 0.179 0.000 0.902 27 Q HN 0.143 nan 8.270 nan 0.000 0.421 28 R N 0.019 120.464 120.500 -0.091 0.000 2.081 28 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 28 R C 1.893 178.070 176.300 -0.206 0.000 1.131 28 R CA 1.835 57.779 56.100 -0.260 0.000 0.960 28 R CB -0.293 29.631 30.300 -0.625 0.000 0.856 28 R HN 0.140 nan 8.270 nan 0.000 0.436 29 T N 0.820 115.274 114.554 -0.167 0.000 2.788 29 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 29 T C 1.507 176.150 174.700 -0.094 0.000 1.044 29 T CA 1.468 63.495 62.100 -0.121 0.000 1.139 29 T CB -0.037 68.778 68.868 -0.089 0.000 0.867 29 T HN 0.436 nan 8.240 nan 0.000 0.454 30 Q N -0.389 119.363 119.800 -0.080 0.000 2.392 30 Q HA 0.308 4.647 4.340 -0.000 0.000 0.203 30 Q C 1.386 177.345 176.000 -0.068 0.000 0.917 30 Q CA 0.227 55.992 55.803 -0.063 0.000 0.939 30 Q CB 0.561 29.273 28.738 -0.044 0.000 1.063 30 Q HN 0.542 nan 8.270 nan 0.000 0.516 31 G N 1.325 110.072 108.800 -0.089 0.000 2.198 31 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.257 31 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.257 31 G C -0.577 174.277 174.900 -0.076 0.000 1.042 31 G CA -0.039 45.007 45.100 -0.091 0.000 0.791 31 G HN 0.208 nan 8.290 nan 0.000 0.502 32 L N 0.024 121.207 121.223 -0.066 0.000 2.317 32 L HA 0.747 5.087 4.340 -0.000 0.000 0.281 32 L C 1.334 178.190 176.870 -0.025 0.000 1.024 32 L CA -0.513 54.306 54.840 -0.036 0.000 0.810 32 L CB 1.192 43.241 42.059 -0.016 0.000 1.240 32 L HN 0.505 nan 8.230 nan 0.000 0.427 33 L N 2.726 123.941 121.223 -0.014 0.000 4.137 33 L HA -0.304 4.036 4.340 -0.000 0.000 0.421 33 L C -0.264 176.587 176.870 -0.032 0.000 1.162 33 L CA 0.078 54.926 54.840 0.014 0.000 0.978 33 L CB -2.079 40.025 42.059 0.075 0.000 1.957 33 L HN 0.581 nan 8.230 nan 0.000 0.978 34 C N 1.094 120.302 119.300 -0.154 0.000 2.435 34 C HA 0.257 4.717 4.460 -0.000 0.000 0.375 34 C C 1.543 176.438 174.990 -0.157 0.000 1.281 34 C CA 0.265 59.101 59.018 -0.304 0.000 1.963 34 C CB 0.808 28.366 27.740 -0.304 0.000 2.490 34 C HN 0.584 nan 8.230 nan 0.000 0.557 35 D N 1.120 121.432 120.400 -0.147 0.000 2.398 35 D HA 0.268 4.908 4.640 -0.000 0.000 0.210 35 D C 0.032 176.281 176.300 -0.085 0.000 1.094 35 D CA 0.077 54.024 54.000 -0.089 0.000 0.839 35 D CB 0.321 41.077 40.800 -0.073 0.000 0.963 35 D HN 0.297 nan 8.370 nan 0.000 0.506 36 V N 0.284 120.141 119.914 -0.095 0.000 3.049 36 V HA 0.488 4.608 4.120 -0.000 0.000 0.309 36 V C -1.564 174.537 176.094 0.012 0.000 1.148 36 V CA -0.946 61.339 62.300 -0.024 0.000 0.990 36 V CB 2.506 34.276 31.823 -0.088 0.000 1.039 36 V HN -0.022 nan 8.190 nan 0.000 0.430 37 V N 6.285 126.251 119.914 0.086 0.000 2.448 37 V HA 0.558 4.678 4.120 -0.000 0.000 0.295 37 V C -0.495 175.712 176.094 0.189 0.000 1.025 37 V CA -0.675 61.690 62.300 0.108 0.000 0.859 37 V CB 1.604 33.474 31.823 0.077 0.000 0.988 37 V HN 0.600 nan 8.190 nan 0.000 0.431 38 I N 5.826 126.513 120.570 0.195 0.000 2.353 38 I HA 0.458 4.627 4.170 -0.000 0.000 0.293 38 I C -0.112 176.144 176.117 0.232 0.000 0.992 38 I CA -0.651 60.767 61.300 0.197 0.000 1.268 38 I CB 1.337 39.379 38.000 0.070 0.000 1.387 38 I HN 0.407 nan 8.210 nan 0.000 0.478 39 L N 6.571 127.906 121.223 0.187 0.000 2.333 39 L HA 0.671 5.011 4.340 -0.000 0.000 0.280 39 L C -0.461 176.486 176.870 0.127 0.000 1.004 39 L CA -0.742 54.208 54.840 0.184 0.000 0.820 39 L CB 2.196 44.331 42.059 0.128 0.000 1.247 39 L HN 0.263 nan 8.230 nan 0.000 0.416 40 V N 3.309 123.328 119.914 0.174 0.000 2.612 40 V HA 0.273 4.393 4.120 -0.000 0.000 0.301 40 V C -0.291 175.881 176.094 0.131 0.000 1.059 40 V CA -0.269 62.086 62.300 0.092 0.000 0.886 40 V CB 1.675 33.490 31.823 -0.014 0.000 1.007 40 V HN 0.916 nan 8.190 nan 0.000 0.426 41 E N 4.581 124.825 120.200 0.073 0.000 2.199 41 E HA -0.263 4.087 4.350 -0.000 0.000 0.208 41 E C 1.143 177.784 176.600 0.069 0.000 1.310 41 E CA 0.694 57.132 56.400 0.063 0.000 0.709 41 E CB -1.262 28.473 29.700 0.059 0.000 1.127 41 E HN 1.708 nan 8.360 nan 0.000 0.354 42 G N 0.251 109.091 108.800 0.067 0.000 2.196 42 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.268 42 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.268 42 G C 0.303 175.238 174.900 0.057 0.000 0.975 42 G CA 0.883 46.015 45.100 0.054 0.000 0.648 42 G HN 0.372 nan 8.290 nan 0.000 0.538 43 R N 0.487 121.049 120.500 0.103 0.000 2.312 43 R HA 0.496 4.836 4.340 -0.000 0.000 0.311 43 R C -0.090 176.303 176.300 0.155 0.000 1.004 43 R CA -0.518 55.622 56.100 0.067 0.000 0.902 43 R CB 1.195 31.526 30.300 0.051 0.000 1.073 43 R HN 0.413 nan 8.270 nan 0.000 0.457 44 E N 3.267 123.467 120.200 0.001 0.000 2.146 44 E HA 0.192 4.542 4.350 -0.000 0.000 0.282 44 E C -1.299 175.269 176.600 -0.053 0.000 0.989 44 E CA -0.510 55.929 56.400 0.064 0.000 0.799 44 E CB 0.595 30.295 29.700 0.000 0.000 1.088 44 E HN 0.316 nan 8.360 nan 0.000 0.397 45 F N 6.126 126.077 119.950 0.002 0.000 2.359 45 F HA 0.352 4.879 4.527 -0.000 0.000 0.369 45 F C -2.174 173.605 175.800 -0.034 0.000 1.084 45 F CA -2.858 55.134 58.000 -0.013 0.000 1.096 45 F CB 1.212 40.219 39.000 0.012 0.000 1.335 45 F HN 0.334 nan 8.300 nan 0.000 0.457 46 P HA 0.204 nan 4.420 nan 0.000 0.271 46 P C 0.105 177.356 177.300 -0.083 0.000 1.226 46 P CA 0.226 63.309 63.100 -0.028 0.000 0.765 46 P CB 1.364 33.016 31.700 -0.081 0.000 0.835 47 T N 2.010 116.498 114.554 -0.111 0.000 2.681 47 T HA 0.462 4.812 4.350 -0.000 0.000 0.296 47 T C -1.542 173.014 174.700 -0.241 0.000 1.157 47 T CA -0.661 61.373 62.100 -0.110 0.000 1.025 47 T CB 0.552 69.466 68.868 0.077 0.000 1.441 47 T HN 0.316 nan 8.240 nan 0.000 0.504 48 H N 0.983 120.090 119.070 0.063 0.000 2.505 48 H HA 0.453 5.009 4.556 0.000 0.000 0.338 48 H C 1.222 176.447 175.328 -0.172 0.000 1.057 48 H CA -0.830 55.193 56.048 -0.042 0.000 1.202 48 H CB 1.410 31.186 29.762 0.023 0.000 1.466 48 H HN 0.581 nan 8.280 nan 0.000 0.499 49 R N 1.327 121.676 120.500 -0.251 0.000 2.115 49 R HA -0.140 4.199 4.340 -0.000 0.000 0.230 49 R C 1.361 177.539 176.300 -0.203 0.000 1.111 49 R CA 1.704 57.461 56.100 -0.571 0.000 0.976 49 R CB -0.241 29.317 30.300 -1.235 0.000 0.870 49 R HN 0.568 nan 8.270 nan 0.000 0.445 50 S N 1.190 116.829 115.700 -0.101 0.000 2.356 50 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 50 S C 2.147 176.719 174.600 -0.045 0.000 1.032 50 S CA 1.270 59.443 58.200 -0.045 0.000 1.005 50 S CB -0.663 62.508 63.200 -0.048 0.000 0.867 50 S HN 0.171 nan 8.310 nan 0.000 0.449 51 V N 2.390 122.262 119.914 -0.070 0.000 2.358 51 V HA -0.086 4.034 4.120 -0.000 0.000 0.246 51 V C 2.605 178.634 176.094 -0.109 0.000 1.047 51 V CA 1.656 63.864 62.300 -0.152 0.000 1.035 51 V CB -0.964 30.681 31.823 -0.296 0.000 0.658 51 V HN 0.439 nan 8.190 nan 0.000 0.452 52 L N 0.264 121.456 121.223 -0.052 0.000 2.017 52 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 52 L C 2.785 179.763 176.870 0.181 0.000 1.073 52 L CA 1.686 56.534 54.840 0.013 0.000 0.745 52 L CB -0.871 41.078 42.059 -0.184 0.000 0.894 52 L HN 0.367 nan 8.230 nan 0.000 0.432 53 A N 0.045 122.988 122.820 0.205 0.000 1.940 53 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 53 A C 2.476 180.128 177.584 0.113 0.000 1.176 53 A CA 1.771 53.931 52.037 0.206 0.000 0.631 53 A CB -0.661 18.455 19.000 0.193 0.000 0.814 53 A HN 0.428 nan 8.150 nan 0.000 0.446 54 A N -1.832 121.019 122.820 0.053 0.000 2.067 54 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 54 A C 2.235 179.835 177.584 0.027 0.000 1.158 54 A CA 1.574 53.621 52.037 0.016 0.000 0.661 54 A CB -0.923 18.055 19.000 -0.037 0.000 0.801 54 A HN 0.760 nan 8.150 nan 0.000 0.452 55 C N -1.379 117.952 119.300 0.053 0.000 2.609 55 C HA 0.455 4.915 4.460 -0.000 0.000 0.305 55 C C 1.212 176.303 174.990 0.168 0.000 1.319 55 C CA 0.877 59.946 59.018 0.085 0.000 1.793 55 C CB -0.499 27.266 27.740 0.042 0.000 2.260 55 C HN 0.485 nan 8.230 nan 0.000 0.535 56 S N 0.004 115.830 115.700 0.210 0.000 2.594 56 S HA 0.370 4.840 4.470 -0.000 0.000 0.296 56 S C 0.142 174.838 174.600 0.160 0.000 1.124 56 S CA -0.218 58.118 58.200 0.226 0.000 1.011 56 S CB 1.500 64.932 63.200 0.386 0.000 1.016 56 S HN 0.409 nan 8.310 nan 0.000 0.485 57 Q N 3.699 123.558 119.800 0.099 0.000 2.167 57 Q HA -0.060 4.279 4.340 -0.000 0.000 0.202 57 Q C 1.380 177.389 176.000 0.015 0.000 0.970 57 Q CA 1.956 57.791 55.803 0.054 0.000 0.855 57 Q CB -0.548 28.213 28.738 0.039 0.000 0.911 57 Q HN 0.910 nan 8.270 nan 0.000 0.438 58 Y N -0.216 120.016 120.300 -0.113 0.000 2.070 58 Y HA -0.255 4.295 4.550 -0.000 0.000 0.280 58 Y C 1.468 177.211 175.900 -0.261 0.000 1.148 58 Y CA 1.997 59.956 58.100 -0.234 0.000 1.125 58 Y CB -0.576 37.661 38.460 -0.371 0.000 0.975 58 Y HN 0.175 nan 8.280 nan 0.000 0.492 59 F N 0.739 120.569 119.950 -0.201 0.000 2.171 59 F HA -0.155 4.372 4.527 -0.001 0.000 0.300 59 F C 2.527 178.134 175.800 -0.322 0.000 1.090 59 F CA 1.866 59.619 58.000 -0.411 0.000 1.293 59 F CB -0.887 38.078 39.000 -0.058 0.000 1.013 59 F HN 0.033 nan 8.300 nan 0.000 0.486 60 K N 0.770 121.206 120.400 0.061 0.000 2.032 60 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 60 K C 2.009 178.578 176.600 -0.051 0.000 1.048 60 K CA 1.732 58.053 56.287 0.056 0.000 0.927 60 K CB -0.077 32.455 32.500 0.053 0.000 0.712 60 K HN 0.159 nan 8.250 nan 0.000 0.441 61 K N 0.321 120.623 120.400 -0.162 0.000 2.057 61 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 61 K C 2.136 178.572 176.600 -0.274 0.000 1.050 61 K CA 1.179 57.353 56.287 -0.189 0.000 0.935 61 K CB -0.231 32.147 32.500 -0.202 0.000 0.715 61 K HN 0.086 nan 8.250 nan 0.000 0.439 62 L N 0.499 121.404 121.223 -0.529 0.000 2.012 62 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 62 L C 1.781 178.426 176.870 -0.375 0.000 1.073 62 L CA 1.821 56.299 54.840 -0.603 0.000 0.748 62 L CB -0.339 41.111 42.059 -1.016 0.000 0.891 62 L HN 0.038 nan 8.230 nan 0.000 0.431 63 F N -0.875 119.013 119.950 -0.103 0.000 2.710 63 F HA 0.043 4.570 4.527 -0.001 0.000 0.298 63 F C 2.255 178.044 175.800 -0.018 0.000 1.137 63 F CA 0.978 58.950 58.000 -0.047 0.000 1.444 63 F CB -1.328 37.649 39.000 -0.037 0.000 1.111 63 F HN 0.290 nan 8.300 nan 0.000 0.580 64 T N -4.379 110.237 114.554 0.103 0.000 3.069 64 T HA 0.216 4.566 4.350 -0.000 0.000 0.252 64 T C 0.925 175.644 174.700 0.032 0.000 1.053 64 T CA -0.031 62.108 62.100 0.065 0.000 0.964 64 T CB -0.202 68.693 68.868 0.045 0.000 1.005 64 T HN -0.072 nan 8.240 nan 0.000 0.532 73 N N -1.115 117.549 118.700 -0.060 0.000 2.205 73 N HA 0.326 5.066 4.740 -0.000 0.000 0.201 73 N C -0.414 175.106 175.510 0.016 0.000 1.128 73 N CA 0.754 53.814 53.050 0.017 0.000 0.867 73 N CB 1.784 40.275 38.487 0.007 0.000 0.996 73 N HN 0.452 nan 8.380 nan 0.000 0.503 74 V N 1.465 121.309 119.914 -0.117 0.000 2.531 74 V HA 0.398 4.518 4.120 -0.000 0.000 0.301 74 V C -1.300 174.665 176.094 -0.215 0.000 1.034 74 V CA -0.734 61.535 62.300 -0.052 0.000 0.865 74 V CB 1.418 33.220 31.823 -0.035 0.000 0.995 74 V HN -0.008 nan 8.190 nan 0.000 0.424 75 Y N 1.906 122.286 120.300 0.133 0.000 2.361 75 Y HA 0.566 5.116 4.550 0.000 0.000 0.337 75 Y C 0.106 176.079 175.900 0.121 0.000 0.965 75 Y CA -0.841 57.350 58.100 0.152 0.000 1.091 75 Y CB 2.009 40.605 38.460 0.226 0.000 1.182 75 Y HN 0.740 nan 8.280 nan 0.000 0.450 76 E N 3.813 124.150 120.200 0.228 0.000 2.167 76 E HA 0.379 4.729 4.350 -0.000 0.000 0.284 76 E C -1.366 175.312 176.600 0.131 0.000 1.016 76 E CA -0.229 56.258 56.400 0.145 0.000 0.817 76 E CB 0.452 30.211 29.700 0.098 0.000 1.080 76 E HN 0.428 nan 8.360 nan 0.000 0.397 77 I N 5.318 125.899 120.570 0.020 0.000 2.330 77 I HA 0.149 4.319 4.170 -0.000 0.000 0.286 77 I C 0.242 176.188 176.117 -0.284 0.000 1.025 77 I CA -0.227 60.948 61.300 -0.208 0.000 1.197 77 I CB 0.874 38.687 38.000 -0.312 0.000 1.358 77 I HN 0.790 nan 8.210 nan 0.000 0.467 78 D N 4.689 124.975 120.400 -0.190 0.000 2.367 78 D HA -0.045 4.595 4.640 -0.000 0.000 0.207 78 D C 1.338 177.613 176.300 -0.041 0.000 1.034 78 D CA 0.286 54.255 54.000 -0.053 0.000 0.861 78 D CB 0.164 41.005 40.800 0.067 0.000 0.943 78 D HN 0.449 nan 8.370 nan 0.000 0.515 79 F N -0.056 119.866 119.950 -0.047 0.000 2.693 79 F HA 0.327 4.854 4.527 -0.000 0.000 0.303 79 F C -0.039 175.711 175.800 -0.084 0.000 1.097 79 F CA -0.741 57.212 58.000 -0.078 0.000 1.330 79 F CB -0.381 38.543 39.000 -0.127 0.000 1.067 79 F HN -0.123 nan 8.300 nan 0.000 0.565 80 V N -1.637 118.111 119.914 -0.276 0.000 3.007 80 V HA 0.757 4.877 4.120 -0.000 0.000 0.311 80 V C -0.015 176.004 176.094 -0.124 0.000 1.120 80 V CA -0.786 61.411 62.300 -0.172 0.000 0.980 80 V CB 1.175 32.861 31.823 -0.228 0.000 1.033 80 V HN 0.275 nan 8.190 nan 0.000 0.429 81 S N 2.699 118.363 115.700 -0.061 0.000 2.617 81 S HA 0.662 5.132 4.470 -0.000 0.000 0.269 81 S C 1.411 176.000 174.600 -0.017 0.000 1.292 81 S CA 0.039 58.223 58.200 -0.027 0.000 1.010 81 S CB 1.391 64.590 63.200 -0.002 0.000 0.944 81 S HN 2.055 nan 8.310 nan 0.000 0.536 82 A N 0.925 123.765 122.820 0.034 0.000 1.940 82 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 82 A C 2.128 179.795 177.584 0.138 0.000 1.176 82 A CA 1.928 54.037 52.037 0.120 0.000 0.631 82 A CB -1.264 17.841 19.000 0.174 0.000 0.814 82 A HN 1.048 nan 8.150 nan 0.000 0.446 83 E N -0.095 120.156 120.200 0.086 0.000 2.051 83 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 83 E C 2.075 178.715 176.600 0.066 0.000 0.991 83 E CA 1.357 57.804 56.400 0.078 0.000 0.799 83 E CB -0.340 29.390 29.700 0.050 0.000 0.748 83 E HN 0.507 nan 8.360 nan 0.000 0.449 84 A N 0.729 123.569 122.820 0.033 0.000 1.873 84 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 84 A C 2.171 179.765 177.584 0.017 0.000 1.186 84 A CA 1.293 53.340 52.037 0.017 0.000 0.616 84 A CB -0.739 18.257 19.000 -0.007 0.000 0.823 84 A HN 0.390 nan 8.150 nan 0.000 0.442 85 L N -0.129 121.075 121.223 -0.032 0.000 2.046 85 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 85 L C 2.567 179.436 176.870 -0.002 0.000 1.077 85 L CA 2.641 57.414 54.840 -0.112 0.000 0.747 85 L CB -0.973 40.849 42.059 -0.394 0.000 0.896 85 L HN 0.407 nan 8.230 nan 0.000 0.432 86 T N -0.292 114.366 114.554 0.172 0.000 2.635 86 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 86 T C 1.882 176.711 174.700 0.214 0.000 1.040 86 T CA 1.622 63.925 62.100 0.339 0.000 1.156 86 T CB -0.599 68.450 68.868 0.302 0.000 0.863 86 T HN 0.527 nan 8.240 nan 0.000 0.430 87 A N 0.794 123.704 122.820 0.150 0.000 1.933 87 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 87 A C 2.312 180.003 177.584 0.179 0.000 1.175 87 A CA 1.211 53.330 52.037 0.136 0.000 0.628 87 A CB -0.735 18.316 19.000 0.084 0.000 0.814 87 A HN 0.490 nan 8.150 nan 0.000 0.444 88 L N -1.125 120.198 121.223 0.166 0.000 2.179 88 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 88 L C 2.746 179.805 176.870 0.315 0.000 1.096 88 L CA 0.573 55.550 54.840 0.228 0.000 0.779 88 L CB -0.371 41.782 42.059 0.158 0.000 0.922 88 L HN 0.340 nan 8.230 nan 0.000 0.443 89 M N -0.498 119.256 119.600 0.256 0.000 2.099 89 M HA -0.181 4.299 4.480 -0.000 0.000 0.262 89 M C 1.808 178.320 176.300 0.353 0.000 1.067 89 M CA 1.586 57.075 55.300 0.315 0.000 1.124 89 M CB -1.034 31.755 32.600 0.314 0.000 1.353 89 M HN 0.169 nan 8.290 nan 0.000 0.410 90 D N 0.321 120.889 120.400 0.279 0.000 2.104 90 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 90 D C 1.721 178.165 176.300 0.240 0.000 0.994 90 D CA 1.110 55.250 54.000 0.234 0.000 0.830 90 D CB -0.609 40.301 40.800 0.184 0.000 0.959 90 D HN 0.304 nan 8.370 nan 0.000 0.452 91 F N 1.752 121.774 119.950 0.120 0.000 2.063 91 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 91 F C 2.187 178.032 175.800 0.075 0.000 1.109 91 F CA 2.138 60.191 58.000 0.087 0.000 1.212 91 F CB -0.618 38.424 39.000 0.070 0.000 0.973 91 F HN -0.032 nan 8.300 nan 0.000 0.480 92 A N -0.890 121.815 122.820 -0.192 0.000 1.908 92 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 92 A C 1.994 179.314 177.584 -0.441 0.000 1.181 92 A CA 1.966 53.749 52.037 -0.423 0.000 0.627 92 A CB -1.525 17.358 19.000 -0.195 0.000 0.818 92 A HN 0.622 nan 8.150 nan 0.000 0.445 93 Y N -0.312 119.914 120.300 -0.123 0.000 2.500 93 Y HA 0.035 4.586 4.550 0.000 0.000 0.270 93 Y C 2.563 178.412 175.900 -0.085 0.000 1.134 93 Y CA 1.325 59.377 58.100 -0.080 0.000 1.293 93 Y CB 0.271 38.728 38.460 -0.006 0.000 1.063 93 Y HN 0.486 nan 8.280 nan 0.000 0.534 94 T N -5.281 109.290 114.554 0.027 0.000 2.975 94 T HA 0.529 4.878 4.350 -0.000 0.000 0.257 94 T C 1.468 176.147 174.700 -0.035 0.000 1.003 94 T CA 0.341 62.450 62.100 0.015 0.000 0.932 94 T CB 0.266 69.173 68.868 0.065 0.000 1.087 94 T HN 0.182 nan 8.240 nan 0.000 0.512 95 A N 0.271 123.003 122.820 -0.147 0.000 3.172 95 A HA -0.128 4.192 4.320 -0.000 0.000 0.263 95 A C 0.559 178.217 177.584 0.124 0.000 1.215 95 A CA 1.259 53.238 52.037 -0.097 0.000 1.065 95 A CB -2.599 16.367 19.000 -0.057 0.000 1.148 95 A HN 0.653 nan 8.150 nan 0.000 0.904 96 T N -0.055 114.605 114.554 0.176 0.000 2.824 96 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 96 T C -0.564 174.313 174.700 0.296 0.000 0.993 96 T CA -0.070 62.161 62.100 0.219 0.000 0.967 96 T CB 1.538 70.480 68.868 0.124 0.000 0.960 96 T HN 1.055 nan 8.240 nan 0.000 0.441 97 L N 3.728 125.100 121.223 0.249 0.000 2.282 97 L HA 0.595 4.934 4.340 -0.000 0.000 0.288 97 L C -0.223 176.697 176.870 0.084 0.000 1.033 97 L CA 0.109 55.039 54.840 0.150 0.000 0.807 97 L CB 1.209 43.244 42.059 -0.040 0.000 1.209 97 L HN 0.583 nan 8.230 nan 0.000 0.423 98 T N 5.498 120.101 114.554 0.083 0.000 2.749 98 T HA 0.640 4.990 4.350 -0.000 0.000 0.287 98 T C -0.337 174.385 174.700 0.037 0.000 0.970 98 T CA -0.345 61.789 62.100 0.057 0.000 0.980 98 T CB 1.082 69.987 68.868 0.062 0.000 0.924 98 T HN 0.595 nan 8.240 nan 0.000 0.456 99 V N 0.618 120.545 119.914 0.022 0.000 3.102 99 V HA 1.015 5.135 4.120 -0.000 0.000 0.312 99 V C -0.346 175.754 176.094 0.010 0.000 1.135 99 V CA -1.043 61.263 62.300 0.010 0.000 1.022 99 V CB 2.056 33.875 31.823 -0.006 0.000 1.056 99 V HN 0.918 nan 8.190 nan 0.000 0.436 100 S N -0.283 115.420 115.700 0.007 0.000 2.667 100 S HA 0.502 4.972 4.470 -0.000 0.000 0.292 100 S C 1.134 175.733 174.600 -0.001 0.000 1.126 100 S CA 0.148 58.351 58.200 0.005 0.000 0.881 100 S CB 1.275 64.479 63.200 0.008 0.000 1.132 100 S HN 1.864 nan 8.310 nan 0.000 0.492 101 T N -0.273 114.280 114.554 -0.002 0.000 2.653 101 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 101 T C 1.946 176.644 174.700 -0.004 0.000 1.037 101 T CA 1.898 63.995 62.100 -0.004 0.000 1.159 101 T CB -1.347 67.519 68.868 -0.003 0.000 0.859 101 T HN 1.152 nan 8.240 nan 0.000 0.449 102 A N 2.744 125.564 122.820 -0.000 0.000 2.119 102 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 102 A C 2.003 179.588 177.584 0.001 0.000 1.153 102 A CA 1.339 53.376 52.037 0.001 0.000 0.692 102 A CB -0.488 18.515 19.000 0.004 0.000 0.799 102 A HN 0.793 nan 8.150 nan 0.000 0.458 103 N N -1.470 117.231 118.700 0.001 0.000 2.170 103 N HA 0.081 4.820 4.740 -0.000 0.000 0.222 103 N C 0.573 176.080 175.510 -0.005 0.000 1.218 103 N CA 0.656 53.707 53.050 0.002 0.000 0.889 103 N CB -0.325 38.168 38.487 0.009 0.000 1.083 103 N HN 0.032 nan 8.380 nan 0.000 0.520 104 V N 0.183 120.091 119.914 -0.010 0.000 2.453 104 V HA 0.041 4.161 4.120 -0.000 0.000 0.247 104 V C 2.417 178.497 176.094 -0.023 0.000 1.048 104 V CA 2.096 64.385 62.300 -0.019 0.000 1.049 104 V CB -0.964 30.846 31.823 -0.023 0.000 0.672 104 V HN 0.519 nan 8.190 nan 0.000 0.457 105 G N -0.566 108.222 108.800 -0.019 0.000 2.422 105 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.218 105 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.218 105 G C 1.342 176.231 174.900 -0.018 0.000 1.140 105 G CA 0.924 46.012 45.100 -0.020 0.000 0.775 105 G HN 0.495 nan 8.290 nan 0.000 0.545 106 D N 0.792 121.184 120.400 -0.013 0.000 2.097 106 D HA -0.058 4.582 4.640 -0.000 0.000 0.195 106 D C 2.514 178.806 176.300 -0.014 0.000 0.989 106 D CA 0.544 54.538 54.000 -0.010 0.000 0.827 106 D CB -0.201 40.597 40.800 -0.004 0.000 0.966 106 D HN 0.350 nan 8.370 nan 0.000 0.456 107 I N 0.121 120.681 120.570 -0.016 0.000 2.315 107 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 107 I C 2.299 178.396 176.117 -0.035 0.000 1.117 107 I CA 0.342 61.627 61.300 -0.023 0.000 1.404 107 I CB -0.099 37.885 38.000 -0.027 0.000 1.071 107 I HN 0.083 nan 8.210 nan 0.000 0.419 108 L N 0.027 121.229 121.223 -0.036 0.000 2.056 108 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 108 L C 2.497 179.348 176.870 -0.032 0.000 1.078 108 L CA 1.879 56.696 54.840 -0.039 0.000 0.749 108 L CB -0.555 41.480 42.059 -0.040 0.000 0.901 108 L HN 0.062 nan 8.230 nan 0.000 0.433 109 S N -0.113 115.571 115.700 -0.025 0.000 2.371 109 S HA -0.059 4.410 4.470 -0.000 0.000 0.224 109 S C 2.114 176.704 174.600 -0.018 0.000 1.029 109 S CA 0.954 59.142 58.200 -0.021 0.000 0.978 109 S CB -0.601 62.590 63.200 -0.016 0.000 0.833 109 S HN 0.664 nan 8.310 nan 0.000 0.466 110 A N 1.779 124.591 122.820 -0.014 0.000 1.908 110 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 110 A C 2.348 179.923 177.584 -0.015 0.000 1.181 110 A CA 1.852 53.883 52.037 -0.011 0.000 0.627 110 A CB -1.117 17.871 19.000 -0.021 0.000 0.818 110 A HN 0.526 nan 8.150 nan 0.000 0.445 111 A N -0.651 122.157 122.820 -0.022 0.000 1.972 111 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 111 A C 2.239 179.811 177.584 -0.021 0.000 1.169 111 A CA 1.315 53.340 52.037 -0.021 0.000 0.635 111 A CB -0.417 18.555 19.000 -0.046 0.000 0.810 111 A HN 0.487 nan 8.150 nan 0.000 0.446 112 R N -0.570 119.913 120.500 -0.030 0.000 2.075 112 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 112 R C 1.987 178.251 176.300 -0.061 0.000 1.126 112 R CA 1.185 57.264 56.100 -0.036 0.000 0.963 112 R CB -0.601 29.676 30.300 -0.038 0.000 0.858 112 R HN 0.534 nan 8.270 nan 0.000 0.435 113 L N 0.508 121.685 121.223 -0.076 0.000 2.156 113 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 113 L C 2.153 178.901 176.870 -0.203 0.000 1.095 113 L CA 0.791 55.537 54.840 -0.157 0.000 0.770 113 L CB -0.166 41.826 42.059 -0.112 0.000 0.914 113 L HN 0.123 nan 8.230 nan 0.000 0.439 114 L N -0.635 120.525 121.223 -0.106 0.000 2.591 114 L HA 0.020 4.360 4.340 -0.000 0.000 0.228 114 L C 0.087 176.961 176.870 0.005 0.000 1.133 114 L CA 0.092 54.875 54.840 -0.095 0.000 0.880 114 L CB -0.202 41.824 42.059 -0.055 0.000 1.033 114 L HN 0.242 nan 8.230 nan 0.000 0.450 115 E N 0.801 121.000 120.200 -0.002 0.000 2.252 115 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 115 E C -0.409 176.223 176.600 0.053 0.000 1.352 115 E CA 0.184 56.597 56.400 0.022 0.000 0.682 115 E CB -1.251 28.468 29.700 0.032 0.000 1.142 115 E HN 0.418 nan 8.360 nan 0.000 0.367 116 I N 0.348 120.948 120.570 0.050 0.000 2.557 116 I HA 0.163 4.332 4.170 -0.000 0.000 0.277 116 I C -1.665 174.476 176.117 0.039 0.000 1.106 116 I CA -2.114 59.231 61.300 0.075 0.000 1.180 116 I CB 0.687 38.748 38.000 0.101 0.000 1.392 116 I HN 0.004 nan 8.210 nan 0.000 0.506 117 P HA -0.167 nan 4.420 nan 0.000 0.218 117 P C 1.646 178.968 177.300 0.037 0.000 1.148 117 P CA 1.017 64.137 63.100 0.034 0.000 0.822 117 P CB 0.381 32.100 31.700 0.031 0.000 0.784 118 A N -0.690 122.154 122.820 0.040 0.000 1.933 118 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 118 A C 2.296 179.868 177.584 -0.021 0.000 1.175 118 A CA 1.666 53.724 52.037 0.035 0.000 0.628 118 A CB -1.549 17.505 19.000 0.089 0.000 0.814 118 A HN 0.060 nan 8.150 nan 0.000 0.444 119 V N 0.702 120.543 119.914 -0.121 0.000 2.407 119 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 119 V C 2.941 178.975 176.094 -0.101 0.000 1.041 119 V CA 2.124 64.287 62.300 -0.228 0.000 1.040 119 V CB -0.628 30.964 31.823 -0.385 0.000 0.671 119 V HN 0.787 nan 8.190 nan 0.000 0.455 120 S N -0.578 115.094 115.700 -0.047 0.000 2.402 120 S HA -0.287 4.183 4.470 -0.000 0.000 0.229 120 S C 2.011 176.610 174.600 -0.002 0.000 1.021 120 S CA 1.561 59.745 58.200 -0.027 0.000 0.974 120 S CB -0.782 62.409 63.200 -0.015 0.000 0.800 120 S HN 0.747 nan 8.310 nan 0.000 0.484 121 H N 2.221 121.263 119.070 -0.045 0.000 2.290 121 H HA -0.100 4.456 4.556 0.001 0.000 0.298 121 H C 2.368 177.675 175.328 -0.035 0.000 1.087 121 H CA 2.429 58.458 56.048 -0.032 0.000 1.291 121 H CB -0.361 29.388 29.762 -0.022 0.000 1.369 121 H HN 0.447 nan 8.280 nan 0.000 0.492 122 V N -0.758 119.154 119.914 -0.003 0.000 2.343 122 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 122 V C 2.868 178.899 176.094 -0.104 0.000 1.051 122 V CA 1.727 63.993 62.300 -0.056 0.000 1.036 122 V CB -1.531 30.291 31.823 -0.001 0.000 0.654 122 V HN 0.441 nan 8.190 nan 0.000 0.451 123 C N 0.968 120.214 119.300 -0.090 0.000 2.440 123 C HA 0.157 4.617 4.460 -0.000 0.000 0.278 123 C C 3.350 178.287 174.990 -0.088 0.000 1.295 123 C CA 0.959 59.928 59.018 -0.081 0.000 1.738 123 C CB -1.454 26.242 27.740 -0.073 0.000 1.987 123 C HN 0.733 nan 8.230 nan 0.000 0.492 124 A N 0.722 123.477 122.820 -0.109 0.000 1.908 124 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 124 A C 1.842 179.352 177.584 -0.123 0.000 1.181 124 A CA 2.175 54.147 52.037 -0.108 0.000 0.627 124 A CB -0.588 18.344 19.000 -0.113 0.000 0.818 124 A HN 0.567 nan 8.150 nan 0.000 0.445 125 D N -0.513 119.778 120.400 -0.181 0.000 2.117 125 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 125 D C 1.842 178.086 176.300 -0.093 0.000 0.982 125 D CA 0.844 54.750 54.000 -0.157 0.000 0.828 125 D CB -0.265 40.401 40.800 -0.223 0.000 0.967 125 D HN 0.249 nan 8.370 nan 0.000 0.464 126 L N 0.777 121.951 121.223 -0.082 0.000 2.017 126 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 126 L C 2.349 179.192 176.870 -0.044 0.000 1.073 126 L CA 1.170 55.978 54.840 -0.052 0.000 0.745 126 L CB -1.062 40.970 42.059 -0.045 0.000 0.894 126 L HN 0.040 nan 8.230 nan 0.000 0.432 127 L N -0.543 120.651 121.223 -0.048 0.000 1.994 127 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 127 L C 2.319 179.167 176.870 -0.036 0.000 1.071 127 L CA 1.885 56.701 54.840 -0.039 0.000 0.745 127 L CB -0.898 41.138 42.059 -0.039 0.000 0.892 127 L HN 0.353 nan 8.230 nan 0.000 0.431 128 D N -0.818 119.556 120.400 -0.045 0.000 2.149 128 D HA -0.159 4.480 4.640 -0.000 0.000 0.198 128 D C 1.119 177.401 176.300 -0.031 0.000 0.990 128 D CA 0.622 54.599 54.000 -0.038 0.000 0.839 128 D CB 0.228 41.001 40.800 -0.044 0.000 0.948 128 D HN 0.334 nan 8.370 nan 0.000 0.460 129 R N 0.000 120.480 120.500 -0.033 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.085 56.100 -0.024 0.000 0.921 129 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535