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 3hyp_1_A DATA FIRST_RESID 23 DATA SEQUENCE GTIHLTRAEF LKKIADYENH SKEWKYLGDK PAIVDFYADW CGPCKMVAPI DATA SEQUENCE LEELSKEYAG KIYIYKVNVD KEPELARDFG IQGIPTIWFV PMKGEPQVNM DATA SEQUENCE GALSKEQLKG YIDKVLL 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 23 G C 0.000 174.908 174.900 0.014 0.000 0.946 23 G CA 0.000 45.109 45.100 0.015 0.000 0.502 24 T N 0.109 114.672 114.554 0.015 0.000 2.907 24 T HA 0.641 4.990 4.350 -0.001 0.000 0.298 24 T C 0.062 174.773 174.700 0.020 0.000 1.017 24 T CA -0.147 61.951 62.100 -0.003 0.000 1.118 24 T CB 1.169 70.017 68.868 -0.034 0.000 0.948 24 T HN 0.441 nan 8.240 nan 0.000 0.531 25 I N 2.604 123.172 120.570 -0.004 0.000 2.321 25 I HA 0.281 4.451 4.170 -0.001 0.000 0.291 25 I C 0.250 176.368 176.117 0.002 0.000 0.998 25 I CA -1.009 60.310 61.300 0.032 0.000 1.227 25 I CB 0.801 38.813 38.000 0.021 0.000 1.368 25 I HN 0.684 nan 8.210 nan 0.000 0.466 26 H N 5.838 124.921 119.070 0.022 0.000 2.629 26 H HA 0.478 5.034 4.556 0.000 0.000 0.357 26 H C -0.563 174.790 175.328 0.042 0.000 1.121 26 H CA 0.250 56.317 56.048 0.031 0.000 1.406 26 H CB 0.838 30.616 29.762 0.026 0.000 1.456 26 H HN 0.386 nan 8.280 nan 0.000 0.579 27 L N 2.559 123.871 121.223 0.150 0.000 2.362 27 L HA 0.335 4.675 4.340 -0.001 0.000 0.275 27 L C 0.363 177.326 176.870 0.154 0.000 0.998 27 L CA -0.901 54.026 54.840 0.145 0.000 0.820 27 L CB 1.888 44.044 42.059 0.162 0.000 1.270 27 L HN 0.738 nan 8.230 nan 0.000 0.415 28 T N -1.662 112.974 114.554 0.138 0.000 2.824 28 T HA 0.218 4.568 4.350 -0.001 0.000 0.277 28 T C 1.042 175.836 174.700 0.156 0.000 0.975 28 T CA -0.567 61.605 62.100 0.120 0.000 0.966 28 T CB 1.480 70.404 68.868 0.093 0.000 1.054 28 T HN 0.669 nan 8.240 nan 0.000 0.533 29 R N 0.157 120.726 120.500 0.115 0.000 2.081 29 R HA -0.083 4.257 4.340 -0.001 0.000 0.235 29 R C 2.449 178.874 176.300 0.207 0.000 1.131 29 R CA 1.491 57.669 56.100 0.130 0.000 0.960 29 R CB -1.015 29.325 30.300 0.067 0.000 0.856 29 R HN 0.808 nan 8.270 nan 0.000 0.436 30 A N 0.910 123.819 122.820 0.149 0.000 1.930 30 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 30 A C 1.861 179.537 177.584 0.154 0.000 1.175 30 A CA 1.527 53.648 52.037 0.141 0.000 0.627 30 A CB -0.327 18.731 19.000 0.096 0.000 0.815 30 A HN 0.529 nan 8.150 nan 0.000 0.443 31 E N -1.384 118.906 120.200 0.150 0.000 2.106 31 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 31 E C 1.705 178.400 176.600 0.159 0.000 0.984 31 E CA 1.009 57.485 56.400 0.127 0.000 0.806 31 E CB -0.279 29.484 29.700 0.105 0.000 0.750 31 E HN 0.691 nan 8.360 nan 0.000 0.458 32 F N 1.525 121.517 119.950 0.070 0.000 2.120 32 F HA -0.241 4.286 4.527 0.000 0.000 0.300 32 F C 1.880 177.746 175.800 0.109 0.000 1.095 32 F CA 1.340 59.386 58.000 0.077 0.000 1.249 32 F CB 0.023 39.072 39.000 0.081 0.000 0.995 32 F HN -0.061 nan 8.300 nan 0.000 0.480 33 L N -0.403 121.068 121.223 0.412 0.000 2.275 33 L HA -0.179 4.160 4.340 -0.001 0.000 0.215 33 L C 2.230 179.193 176.870 0.155 0.000 1.119 33 L CA 1.242 56.273 54.840 0.317 0.000 0.790 33 L CB -0.528 41.689 42.059 0.263 0.000 0.919 33 L HN 0.087 nan 8.230 nan 0.000 0.443 34 K N -0.228 120.234 120.400 0.103 0.000 2.166 34 K HA -0.008 4.311 4.320 -0.001 0.000 0.201 34 K C 1.839 178.441 176.600 0.005 0.000 1.052 34 K CA 0.775 57.092 56.287 0.050 0.000 0.969 34 K CB 0.311 32.839 32.500 0.047 0.000 0.761 34 K HN 0.107 nan 8.250 nan 0.000 0.459 35 K N -0.628 119.751 120.400 -0.036 0.000 2.391 35 K HA 0.178 4.498 4.320 -0.001 0.000 0.197 35 K C 1.170 177.662 176.600 -0.179 0.000 1.087 35 K CA -0.003 56.234 56.287 -0.084 0.000 1.012 35 K CB 0.723 33.183 32.500 -0.066 0.000 0.925 35 K HN -0.039 nan 8.250 nan 0.000 0.547 36 I N 0.428 120.802 120.570 -0.327 0.000 4.300 36 I HA 0.238 4.408 4.170 -0.001 0.000 0.234 36 I C 0.356 176.312 176.117 -0.268 0.000 1.037 36 I CA 0.083 61.083 61.300 -0.500 0.000 1.620 36 I CB -0.444 36.758 38.000 -1.329 0.000 1.514 36 I HN -0.172 nan 8.210 nan 0.000 0.462 37 A N 0.751 123.461 122.820 -0.184 0.000 2.427 37 A HA 0.400 4.719 4.320 -0.001 0.000 0.298 37 A C -1.179 176.595 177.584 0.316 0.000 1.036 37 A CA -0.392 51.712 52.037 0.113 0.000 0.701 37 A CB 1.167 20.276 19.000 0.182 0.000 1.250 37 A HN 0.314 nan 8.150 nan 0.000 0.412 38 D N 2.212 122.747 120.400 0.225 0.000 2.545 38 D HA 0.153 4.793 4.640 -0.001 0.000 0.227 38 D C 0.833 177.255 176.300 0.203 0.000 1.150 38 D CA 0.034 54.172 54.000 0.230 0.000 1.046 38 D CB -0.304 40.591 40.800 0.158 0.000 1.098 38 D HN 0.529 nan 8.370 nan 0.000 0.502 39 Y N 0.701 121.096 120.300 0.158 0.000 2.337 39 Y HA 0.200 4.750 4.550 -0.001 0.000 0.293 39 Y C 0.651 176.564 175.900 0.022 0.000 1.123 39 Y CA -0.083 58.077 58.100 0.098 0.000 1.201 39 Y CB -0.573 37.957 38.460 0.116 0.000 1.011 39 Y HN -0.004 nan 8.280 nan 0.000 0.545 40 E N 2.127 121.841 120.200 -0.809 0.000 2.418 40 E HA -0.045 4.305 4.350 -0.001 0.000 0.261 40 E C -0.399 176.081 176.600 -0.200 0.000 1.070 40 E CA -0.061 55.943 56.400 -0.660 0.000 0.931 40 E CB 0.263 29.266 29.700 -1.161 0.000 0.954 40 E HN 0.428 nan 8.360 nan 0.000 0.439 41 N N 1.918 120.556 118.700 -0.104 0.000 3.254 41 N HA -0.029 4.711 4.740 -0.001 0.000 0.308 41 N C 0.264 175.828 175.510 0.089 0.000 1.281 41 N CA 0.237 53.298 53.050 0.017 0.000 1.212 41 N CB -0.538 37.954 38.487 0.008 0.000 1.478 41 N HN 0.474 nan 8.380 nan 0.000 0.548 42 H N -3.651 115.383 119.070 -0.060 0.000 2.767 42 H HA 0.389 4.944 4.556 -0.001 0.000 0.260 42 H C 0.360 175.673 175.328 -0.025 0.000 1.172 42 H CA -0.472 55.548 56.048 -0.047 0.000 1.048 42 H CB 0.407 30.127 29.762 -0.071 0.000 1.697 42 H HN -0.061 nan 8.280 nan 0.000 0.606 43 S N 0.179 115.915 115.700 0.059 0.000 2.511 43 S HA 0.021 4.491 4.470 -0.001 0.000 0.214 43 S C 0.806 175.412 174.600 0.010 0.000 0.997 43 S CA -0.344 57.843 58.200 -0.022 0.000 0.908 43 S CB 0.137 63.346 63.200 0.014 0.000 0.803 43 S HN 0.238 nan 8.310 nan 0.000 0.504 44 K N 3.419 123.843 120.400 0.039 0.000 2.473 44 K HA -0.017 4.303 4.320 -0.001 0.000 0.277 44 K C -0.421 176.221 176.600 0.070 0.000 1.052 44 K CA 0.833 57.152 56.287 0.053 0.000 1.114 44 K CB -0.055 32.483 32.500 0.062 0.000 0.869 44 K HN 0.229 nan 8.250 nan 0.000 0.481 45 E N 3.567 123.813 120.200 0.077 0.000 2.171 45 E HA 0.100 4.450 4.350 -0.001 0.000 0.271 45 E C -0.969 175.730 176.600 0.165 0.000 0.916 45 E CA -0.775 55.692 56.400 0.111 0.000 0.774 45 E CB 0.800 30.543 29.700 0.072 0.000 1.128 45 E HN 0.613 nan 8.360 nan 0.000 0.403 46 W N 5.638 126.964 121.300 0.043 0.000 2.565 46 W HA 0.057 4.717 4.660 0.000 0.000 0.325 46 W C -0.762 175.805 176.519 0.080 0.000 1.408 46 W CA 0.240 57.627 57.345 0.070 0.000 1.350 46 W CB 0.334 29.824 29.460 0.050 0.000 1.426 46 W HN 0.346 nan 8.180 nan 0.000 0.538 47 K N 7.686 127.868 120.400 -0.363 0.000 2.540 47 K HA 0.015 4.335 4.320 -0.001 0.000 0.218 47 K C -0.692 175.622 176.600 -0.476 0.000 1.017 47 K CA -0.769 55.344 56.287 -0.290 0.000 1.029 47 K CB 0.224 32.637 32.500 -0.145 0.000 1.348 47 K HN 0.404 nan 8.250 nan 0.000 0.508 48 Y N 3.306 123.218 120.300 -0.647 0.000 2.811 48 Y HA -0.136 4.414 4.550 -0.000 0.000 0.334 48 Y C 0.442 176.208 175.900 -0.223 0.000 1.247 48 Y CA 0.746 58.571 58.100 -0.459 0.000 1.526 48 Y CB 0.559 38.981 38.460 -0.064 0.000 1.284 48 Y HN 0.569 nan 8.280 nan 0.000 0.586 49 L N 5.179 125.821 121.223 -0.969 0.000 2.638 49 L HA 0.268 4.607 4.340 -0.001 0.000 0.232 49 L C 1.369 177.784 176.870 -0.759 0.000 1.099 49 L CA 0.270 54.705 54.840 -0.675 0.000 0.883 49 L CB -0.359 41.441 42.059 -0.431 0.000 1.136 49 L HN 0.836 nan 8.230 nan 0.000 0.492 50 G N 0.365 108.300 108.800 -1.442 0.000 2.651 50 G HA2 0.115 4.074 3.960 -0.001 0.000 0.260 50 G HA3 0.115 4.074 3.960 -0.001 0.000 0.260 50 G C 0.122 174.943 174.900 -0.132 0.000 1.216 50 G CA 0.047 44.791 45.100 -0.594 0.000 0.913 50 G HN 0.338 nan 8.290 nan 0.000 0.535 51 D N -2.045 118.447 120.400 0.154 0.000 2.369 51 D HA 0.143 4.782 4.640 -0.001 0.000 0.211 51 D C 0.489 176.974 176.300 0.308 0.000 1.077 51 D CA 0.255 54.376 54.000 0.201 0.000 0.842 51 D CB 0.389 41.284 40.800 0.158 0.000 0.947 51 D HN 0.325 nan 8.370 nan 0.000 0.509 52 K N -0.001 120.700 120.400 0.502 0.000 2.477 52 K HA 0.480 4.800 4.320 -0.001 0.000 0.255 52 K C -2.910 173.985 176.600 0.491 0.000 0.952 52 K CA -2.316 54.204 56.287 0.388 0.000 0.826 52 K CB 2.233 34.818 32.500 0.143 0.000 1.331 52 K HN -0.221 nan 8.250 nan 0.000 0.437 53 P HA 0.019 nan 4.420 nan 0.000 0.267 53 P C -1.388 176.049 177.300 0.228 0.000 1.201 53 P CA 0.004 63.203 63.100 0.166 0.000 0.775 53 P CB 0.596 32.363 31.700 0.112 0.000 0.854 54 A N 2.283 125.198 122.820 0.158 0.000 2.549 54 A HA 0.652 4.972 4.320 -0.001 0.000 0.297 54 A C -1.070 176.603 177.584 0.149 0.000 1.061 54 A CA -0.606 51.582 52.037 0.252 0.000 0.690 54 A CB 0.943 20.240 19.000 0.496 0.000 1.287 54 A HN 0.404 nan 8.150 nan 0.000 0.402 55 I N 1.605 122.230 120.570 0.091 0.000 2.359 55 I HA 0.402 4.572 4.170 -0.001 0.000 0.294 55 I C -0.706 175.420 176.117 0.014 0.000 0.987 55 I CA -0.767 60.489 61.300 -0.072 0.000 1.225 55 I CB 1.833 39.718 38.000 -0.191 0.000 1.366 55 I HN 0.319 nan 8.210 nan 0.000 0.466 56 V N 5.184 125.086 119.914 -0.019 0.000 2.334 56 V HA 0.199 4.318 4.120 -0.001 0.000 0.281 56 V C -0.491 175.445 176.094 -0.264 0.000 1.016 56 V CA -0.506 61.719 62.300 -0.125 0.000 0.832 56 V CB 1.524 33.221 31.823 -0.210 0.000 0.999 56 V HN 0.627 nan 8.190 nan 0.000 0.439 57 D N 4.250 124.488 120.400 -0.270 0.000 2.329 57 D HA 0.412 5.052 4.640 -0.001 0.000 0.232 57 D C -0.682 175.472 176.300 -0.245 0.000 1.088 57 D CA -0.166 53.722 54.000 -0.186 0.000 0.835 57 D CB 0.644 41.367 40.800 -0.130 0.000 1.078 57 D HN 0.291 nan 8.370 nan 0.000 0.495 58 F N 4.307 124.156 119.950 -0.169 0.000 2.420 58 F HA 0.343 4.870 4.527 -0.001 0.000 0.352 58 F C 0.064 175.838 175.800 -0.043 0.000 1.108 58 F CA -0.569 57.342 58.000 -0.148 0.000 1.162 58 F CB 0.554 39.404 39.000 -0.249 0.000 1.118 58 F HN 0.321 nan 8.300 nan 0.000 0.510 59 Y N 1.182 121.423 120.300 -0.097 0.000 2.677 59 Y HA 0.933 5.482 4.550 -0.001 0.000 0.334 59 Y C -1.374 174.361 175.900 -0.275 0.000 1.154 59 Y CA -1.724 56.264 58.100 -0.186 0.000 1.070 59 Y CB 1.399 39.755 38.460 -0.173 0.000 1.294 59 Y HN 0.674 nan 8.280 nan 0.000 0.475 60 A N 0.748 123.261 122.820 -0.512 0.000 2.606 60 A HA 0.445 4.765 4.320 -0.001 0.000 0.293 60 A C -0.743 176.542 177.584 -0.498 0.000 1.082 60 A CA -0.586 51.003 52.037 -0.748 0.000 0.685 60 A CB 1.163 19.388 19.000 -1.292 0.000 1.284 60 A HN 0.801 nan 8.150 nan 0.000 0.408 61 D N 0.657 120.858 120.400 -0.333 0.000 2.224 61 D HA -0.090 4.550 4.640 -0.001 0.000 0.205 61 D C 1.455 177.732 176.300 -0.039 0.000 0.965 61 D CA 1.573 55.517 54.000 -0.093 0.000 0.852 61 D CB 0.014 40.817 40.800 0.006 0.000 0.947 61 D HN 0.803 nan 8.370 nan 0.000 0.494 62 W N 0.434 121.748 121.300 0.024 0.000 3.077 62 W HA 0.168 4.828 4.660 -0.001 0.000 0.245 62 W C 0.232 176.769 176.519 0.030 0.000 1.316 62 W CA -0.600 56.759 57.345 0.022 0.000 1.537 62 W CB -1.093 28.373 29.460 0.010 0.000 1.131 62 W HN -0.078 nan 8.180 nan 0.000 0.695 63 C N 3.739 122.921 119.300 -0.197 0.000 2.256 63 C HA 0.561 5.021 4.460 -0.001 0.000 0.333 63 C C 2.106 177.096 174.990 0.000 0.000 1.183 63 C CA 0.454 59.386 59.018 -0.144 0.000 1.692 63 C CB -0.169 27.324 27.740 -0.411 0.000 2.274 63 C HN 0.478 nan 8.230 nan 0.000 0.509 64 G N 6.727 115.576 108.800 0.082 0.000 2.511 64 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.216 64 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.216 64 G C -0.582 174.339 174.900 0.035 0.000 1.218 64 G CA 1.164 46.302 45.100 0.063 0.000 0.788 64 G HN 0.631 nan 8.290 nan 0.000 0.560 65 P HA -0.066 nan 4.420 nan 0.000 0.216 65 P C 1.912 179.218 177.300 0.010 0.000 1.150 65 P CA 1.131 64.248 63.100 0.029 0.000 0.843 65 P CB -0.253 31.470 31.700 0.039 0.000 0.787 66 C N -0.205 119.093 119.300 -0.004 0.000 2.391 66 C HA -0.199 4.260 4.460 -0.001 0.000 0.276 66 C C 2.464 177.436 174.990 -0.031 0.000 1.217 66 C CA 1.033 60.038 59.018 -0.022 0.000 1.766 66 C CB -1.609 26.116 27.740 -0.025 0.000 2.046 66 C HN 0.294 nan 8.230 nan 0.000 0.475 67 K N 0.993 121.382 120.400 -0.018 0.000 2.107 67 K HA -0.252 4.067 4.320 -0.001 0.000 0.211 67 K C 1.788 178.376 176.600 -0.020 0.000 1.049 67 K CA 2.263 58.539 56.287 -0.018 0.000 0.927 67 K CB -0.267 32.233 32.500 -0.000 0.000 0.714 67 K HN 0.740 nan 8.250 nan 0.000 0.452 68 M N -1.748 117.846 119.600 -0.009 0.000 2.502 68 M HA 0.082 4.561 4.480 -0.001 0.000 0.243 68 M C 1.168 177.463 176.300 -0.009 0.000 1.130 68 M CA 0.650 55.947 55.300 -0.005 0.000 1.055 68 M CB 0.591 33.195 32.600 0.006 0.000 1.457 68 M HN -0.206 nan 8.290 nan 0.000 0.488 69 V N 0.602 120.506 119.914 -0.018 0.000 2.992 69 V HA 0.128 4.247 4.120 -0.001 0.000 0.250 69 V C 2.858 178.923 176.094 -0.048 0.000 1.090 69 V CA 1.266 63.554 62.300 -0.020 0.000 1.101 69 V CB -0.738 31.075 31.823 -0.016 0.000 0.743 69 V HN 0.572 nan 8.190 nan 0.000 0.468 70 A N 1.901 124.675 122.820 -0.076 0.000 1.841 70 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 70 A C 0.796 178.332 177.584 -0.080 0.000 1.199 70 A CA 2.149 54.117 52.037 -0.115 0.000 0.621 70 A CB -2.012 16.900 19.000 -0.145 0.000 0.835 70 A HN 0.531 nan 8.150 nan 0.000 0.445 71 P HA -0.220 nan 4.420 nan 0.000 0.215 71 P C 1.631 178.916 177.300 -0.025 0.000 1.163 71 P CA 1.637 64.715 63.100 -0.037 0.000 0.894 71 P CB -0.326 31.360 31.700 -0.023 0.000 0.791 72 I N -0.601 119.960 120.570 -0.015 0.000 2.069 72 I HA -0.274 3.896 4.170 -0.001 0.000 0.237 72 I C 2.843 178.958 176.117 -0.004 0.000 1.053 72 I CA 1.548 62.849 61.300 0.001 0.000 1.311 72 I CB -1.045 36.963 38.000 0.013 0.000 1.030 72 I HN -0.122 nan 8.210 nan 0.000 0.398 73 L N 0.327 121.536 121.223 -0.023 0.000 2.021 73 L HA -0.270 4.069 4.340 -0.001 0.000 0.215 73 L C 2.823 179.672 176.870 -0.035 0.000 1.074 73 L CA 1.493 56.312 54.840 -0.036 0.000 0.760 73 L CB -0.724 41.291 42.059 -0.073 0.000 0.889 73 L HN 0.325 nan 8.230 nan 0.000 0.433 74 E N 0.104 120.276 120.200 -0.047 0.000 2.070 74 E HA -0.265 4.085 4.350 -0.001 0.000 0.197 74 E C 2.009 178.601 176.600 -0.013 0.000 1.004 74 E CA 1.472 57.848 56.400 -0.040 0.000 0.805 74 E CB -0.235 29.437 29.700 -0.046 0.000 0.744 74 E HN 0.566 nan 8.360 nan 0.000 0.451 75 E N 0.589 120.788 120.200 -0.002 0.000 2.049 75 E HA -0.179 4.171 4.350 -0.001 0.000 0.198 75 E C 2.365 178.993 176.600 0.046 0.000 1.007 75 E CA 0.972 57.383 56.400 0.017 0.000 0.809 75 E CB -0.239 29.473 29.700 0.021 0.000 0.749 75 E HN 0.163 nan 8.360 nan 0.000 0.450 76 L N 0.774 122.035 121.223 0.062 0.000 2.187 76 L HA -0.223 4.117 4.340 -0.001 0.000 0.213 76 L C 2.646 179.590 176.870 0.124 0.000 1.100 76 L CA 0.975 55.889 54.840 0.123 0.000 0.765 76 L CB -0.389 41.711 42.059 0.068 0.000 0.904 76 L HN 0.165 nan 8.230 nan 0.000 0.437 77 S N -0.291 115.436 115.700 0.045 0.000 2.383 77 S HA -0.184 4.286 4.470 -0.001 0.000 0.229 77 S C 2.083 176.703 174.600 0.034 0.000 1.030 77 S CA 1.170 59.382 58.200 0.020 0.000 1.002 77 S CB 0.029 63.216 63.200 -0.022 0.000 0.829 77 S HN 0.305 nan 8.310 nan 0.000 0.467 78 K N 1.198 121.618 120.400 0.033 0.000 1.995 78 K HA 0.021 4.340 4.320 -0.001 0.000 0.207 78 K C 2.205 178.817 176.600 0.020 0.000 1.041 78 K CA 1.337 57.633 56.287 0.015 0.000 0.942 78 K CB -1.161 31.341 32.500 0.004 0.000 0.731 78 K HN 0.621 nan 8.250 nan 0.000 0.439 79 E N -0.064 120.163 120.200 0.044 0.000 2.233 79 E HA -0.209 4.141 4.350 -0.001 0.000 0.199 79 E C 0.498 177.005 176.600 -0.155 0.000 1.004 79 E CA 1.316 57.702 56.400 -0.024 0.000 0.819 79 E CB 0.059 29.791 29.700 0.053 0.000 0.738 79 E HN 0.385 nan 8.360 nan 0.000 0.478 80 Y N -0.991 119.294 120.300 -0.025 0.000 2.641 80 Y HA 0.397 4.947 4.550 -0.001 0.000 0.248 80 Y C 0.417 176.280 175.900 -0.061 0.000 1.170 80 Y CA -0.246 57.835 58.100 -0.031 0.000 1.201 80 Y CB 0.715 39.166 38.460 -0.014 0.000 1.232 80 Y HN 0.016 nan 8.280 nan 0.000 0.537 81 A N 0.329 123.170 122.820 0.036 0.000 2.586 81 A HA 0.316 4.636 4.320 -0.001 0.000 0.231 81 A C 1.757 179.308 177.584 -0.056 0.000 1.055 81 A CA 1.419 53.439 52.037 -0.028 0.000 0.756 81 A CB -0.665 18.316 19.000 -0.033 0.000 0.988 81 A HN 1.029 nan 8.150 nan 0.000 0.509 82 G N 1.413 110.146 108.800 -0.110 0.000 2.396 82 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.242 82 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.242 82 G C 1.113 175.944 174.900 -0.116 0.000 1.069 82 G CA 1.037 46.070 45.100 -0.112 0.000 0.633 82 G HN 0.816 nan 8.290 nan 0.000 0.517 83 K N 0.142 120.505 120.400 -0.062 0.000 2.202 83 K HA 0.437 4.756 4.320 -0.001 0.000 0.201 83 K C 1.278 177.861 176.600 -0.028 0.000 1.051 83 K CA 1.209 57.493 56.287 -0.005 0.000 0.977 83 K CB 0.372 32.926 32.500 0.090 0.000 0.792 83 K HN 0.772 nan 8.250 nan 0.000 0.469 84 I N -2.849 117.681 120.570 -0.067 0.000 2.894 84 I HA 0.375 4.545 4.170 -0.001 0.000 0.302 84 I C -1.386 174.598 176.117 -0.221 0.000 1.188 84 I CA -1.323 59.927 61.300 -0.083 0.000 1.014 84 I CB 1.579 39.592 38.000 0.021 0.000 1.242 84 I HN -0.205 nan 8.210 nan 0.000 0.430 85 Y N 4.253 124.552 120.300 -0.002 0.000 2.352 85 Y HA 0.650 5.200 4.550 -0.000 0.000 0.326 85 Y C -0.008 175.755 175.900 -0.229 0.000 1.166 85 Y CA -0.673 57.317 58.100 -0.183 0.000 1.182 85 Y CB 1.580 39.854 38.460 -0.310 0.000 1.216 85 Y HN 0.352 nan 8.280 nan 0.000 0.474 86 I N 3.650 124.111 120.570 -0.182 0.000 2.420 86 I HA 0.242 4.411 4.170 -0.001 0.000 0.282 86 I C -1.226 174.733 176.117 -0.264 0.000 1.019 86 I CA -0.658 60.544 61.300 -0.164 0.000 1.130 86 I CB 0.603 38.540 38.000 -0.105 0.000 1.262 86 I HN 0.539 nan 8.210 nan 0.000 0.454 87 Y N 5.159 125.434 120.300 -0.041 0.000 2.376 87 Y HA 0.490 5.040 4.550 -0.000 0.000 0.325 87 Y C 0.148 175.946 175.900 -0.171 0.000 1.199 87 Y CA -0.599 57.443 58.100 -0.097 0.000 1.206 87 Y CB 1.362 39.754 38.460 -0.113 0.000 1.229 87 Y HN 0.321 nan 8.280 nan 0.000 0.480 88 K N 1.561 121.970 120.400 0.015 0.000 2.397 88 K HA 0.661 4.980 4.320 -0.001 0.000 0.253 88 K C -1.698 174.897 176.600 -0.008 0.000 0.932 88 K CA -0.769 55.490 56.287 -0.047 0.000 0.795 88 K CB 2.249 34.672 32.500 -0.127 0.000 1.159 88 K HN 0.337 nan 8.250 nan 0.000 0.424 89 V N 2.859 122.695 119.914 -0.131 0.000 2.409 89 V HA 0.194 4.314 4.120 -0.001 0.000 0.291 89 V C -0.520 175.393 176.094 -0.300 0.000 1.020 89 V CA -1.019 61.121 62.300 -0.266 0.000 0.848 89 V CB 1.554 32.974 31.823 -0.673 0.000 0.990 89 V HN 0.664 nan 8.190 nan 0.000 0.430 90 N N 4.030 122.501 118.700 -0.382 0.000 2.469 90 N HA 0.110 4.850 4.740 -0.001 0.000 0.239 90 N C 0.996 176.287 175.510 -0.366 0.000 1.053 90 N CA -0.157 52.442 53.050 -0.751 0.000 0.937 90 N CB 1.634 39.772 38.487 -0.581 0.000 1.163 90 N HN 0.546 nan 8.380 nan 0.000 0.509 91 V N 0.624 120.356 119.914 -0.304 0.000 2.568 91 V HA -0.147 3.973 4.120 -0.001 0.000 0.253 91 V C 1.211 177.279 176.094 -0.044 0.000 1.072 91 V CA 1.603 63.853 62.300 -0.082 0.000 1.084 91 V CB -0.325 31.498 31.823 0.001 0.000 0.676 91 V HN 0.393 nan 8.190 nan 0.000 0.469 92 D N 0.666 121.011 120.400 -0.091 0.000 2.224 92 D HA -0.044 4.595 4.640 -0.001 0.000 0.205 92 D C 2.105 178.395 176.300 -0.016 0.000 0.965 92 D CA 1.295 55.292 54.000 -0.004 0.000 0.852 92 D CB -0.074 40.730 40.800 0.006 0.000 0.947 92 D HN 0.556 nan 8.370 nan 0.000 0.494 93 K N 0.127 120.492 120.400 -0.058 0.000 2.353 93 K HA 0.079 4.398 4.320 -0.001 0.000 0.195 93 K C 0.011 176.597 176.600 -0.024 0.000 1.031 93 K CA 0.253 56.518 56.287 -0.036 0.000 1.079 93 K CB 0.992 33.462 32.500 -0.049 0.000 0.857 93 K HN -0.051 nan 8.250 nan 0.000 0.535 94 E N 0.519 120.706 120.200 -0.021 0.000 3.651 94 E HA 0.127 4.477 4.350 -0.001 0.000 0.220 94 E C -2.407 174.215 176.600 0.038 0.000 1.222 94 E CA -1.560 54.843 56.400 0.005 0.000 1.114 94 E CB 1.330 31.025 29.700 -0.008 0.000 1.278 94 E HN -0.013 nan 8.360 nan 0.000 0.412 95 P HA -0.163 nan 4.420 nan 0.000 0.216 95 P C 1.463 178.801 177.300 0.063 0.000 1.153 95 P CA 0.978 64.108 63.100 0.050 0.000 0.848 95 P CB 0.573 32.296 31.700 0.038 0.000 0.787 96 E N -0.676 119.558 120.200 0.057 0.000 2.085 96 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 96 E C 1.865 178.529 176.600 0.105 0.000 0.994 96 E CA 0.881 57.318 56.400 0.061 0.000 0.801 96 E CB -0.487 29.242 29.700 0.048 0.000 0.743 96 E HN -0.039 nan 8.360 nan 0.000 0.453 97 L N 0.919 122.229 121.223 0.145 0.000 1.989 97 L HA -0.147 4.193 4.340 -0.001 0.000 0.211 97 L C 2.341 179.402 176.870 0.318 0.000 1.071 97 L CA 2.226 57.227 54.840 0.269 0.000 0.749 97 L CB -1.163 41.026 42.059 0.216 0.000 0.890 97 L HN 0.210 nan 8.230 nan 0.000 0.431 98 A N -0.659 122.284 122.820 0.204 0.000 1.851 98 A HA -0.295 4.025 4.320 -0.001 0.000 0.216 98 A C 2.523 180.176 177.584 0.116 0.000 1.195 98 A CA 2.109 54.230 52.037 0.139 0.000 0.622 98 A CB -0.707 18.355 19.000 0.103 0.000 0.831 98 A HN 0.443 nan 8.150 nan 0.000 0.444 99 R N -0.457 120.097 120.500 0.090 0.000 2.097 99 R HA -0.208 4.132 4.340 -0.001 0.000 0.236 99 R C 1.751 178.074 176.300 0.039 0.000 1.135 99 R CA 2.146 58.279 56.100 0.055 0.000 0.934 99 R CB -0.520 29.803 30.300 0.038 0.000 0.846 99 R HN 0.477 nan 8.270 nan 0.000 0.431 100 D N -0.472 119.942 120.400 0.023 0.000 2.172 100 D HA -0.197 4.443 4.640 -0.001 0.000 0.196 100 D C 1.169 177.340 176.300 -0.216 0.000 0.999 100 D CA 1.370 55.305 54.000 -0.109 0.000 0.856 100 D CB -0.134 40.569 40.800 -0.162 0.000 0.934 100 D HN 0.272 nan 8.370 nan 0.000 0.453 101 F N -0.567 119.433 119.950 0.084 0.000 2.660 101 F HA 0.298 4.824 4.527 -0.001 0.000 0.302 101 F C 1.633 177.459 175.800 0.043 0.000 1.103 101 F CA 0.090 58.158 58.000 0.113 0.000 1.340 101 F CB 0.267 39.390 39.000 0.206 0.000 1.048 101 F HN -0.051 nan 8.300 nan 0.000 0.551 102 G N 1.529 110.399 108.800 0.117 0.000 2.323 102 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.292 102 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.292 102 G C 0.240 175.169 174.900 0.048 0.000 1.040 102 G CA -0.386 44.753 45.100 0.065 0.000 0.942 102 G HN 0.145 nan 8.290 nan 0.000 0.506 103 I N 0.245 120.825 120.570 0.016 0.000 2.845 103 I HA -0.046 4.124 4.170 -0.001 0.000 0.290 103 I C 1.571 177.692 176.117 0.007 0.000 1.202 103 I CA 0.915 62.186 61.300 -0.049 0.000 1.406 103 I CB 0.357 38.292 38.000 -0.108 0.000 1.383 103 I HN 0.475 nan 8.210 nan 0.000 0.549 104 Q N 4.206 124.014 119.800 0.013 0.000 2.250 104 Q HA 0.210 4.549 4.340 -0.001 0.000 0.200 104 Q C 0.960 176.996 176.000 0.059 0.000 0.941 104 Q CA 0.589 56.411 55.803 0.033 0.000 0.872 104 Q CB 0.642 29.397 28.738 0.028 0.000 0.965 104 Q HN 0.911 nan 8.270 nan 0.000 0.480 105 G N -0.444 108.399 108.800 0.072 0.000 2.550 105 G HA2 0.502 4.462 3.960 -0.001 0.000 0.293 105 G HA3 0.502 4.462 3.960 -0.001 0.000 0.293 105 G C -1.758 173.215 174.900 0.122 0.000 1.402 105 G CA -0.671 44.509 45.100 0.133 0.000 0.784 105 G HN -0.036 nan 8.290 nan 0.000 0.482 106 I N 1.536 122.205 120.570 0.166 0.000 2.582 106 I HA 0.433 4.603 4.170 -0.001 0.000 0.292 106 I C -2.288 173.853 176.117 0.040 0.000 1.066 106 I CA -1.980 59.347 61.300 0.045 0.000 1.053 106 I CB 1.961 39.862 38.000 -0.165 0.000 1.241 106 I HN 0.303 nan 8.210 nan 0.000 0.421 107 P HA 0.336 nan 4.420 nan 0.000 0.288 107 P C -0.601 176.724 177.300 0.043 0.000 1.267 107 P CA -0.191 62.923 63.100 0.022 0.000 0.815 107 P CB 1.485 33.200 31.700 0.024 0.000 0.989 108 T N 2.993 117.575 114.554 0.046 0.000 2.867 108 T HA 0.579 4.929 4.350 -0.001 0.000 0.282 108 T C 0.211 174.970 174.700 0.098 0.000 1.000 108 T CA -0.264 61.857 62.100 0.034 0.000 1.042 108 T CB 0.432 69.236 68.868 -0.107 0.000 0.973 108 T HN 0.262 nan 8.240 nan 0.000 0.465 109 I N 2.039 122.670 120.570 0.101 0.000 2.582 109 I HA 0.440 4.609 4.170 -0.001 0.000 0.292 109 I C -1.192 175.003 176.117 0.131 0.000 1.066 109 I CA -0.855 60.461 61.300 0.026 0.000 1.053 109 I CB 2.030 39.966 38.000 -0.107 0.000 1.241 109 I HN 0.476 nan 8.210 nan 0.000 0.421 110 W N 5.328 126.479 121.300 -0.247 0.000 2.606 110 W HA 0.500 5.159 4.660 -0.001 0.000 0.332 110 W C -0.938 175.264 176.519 -0.528 0.000 1.052 110 W CA -1.145 56.047 57.345 -0.255 0.000 1.223 110 W CB 1.032 30.443 29.460 -0.082 0.000 1.383 110 W HN 0.119 nan 8.180 nan 0.000 0.524 111 F N 2.559 122.544 119.950 0.058 0.000 2.375 111 F HA 0.420 4.946 4.527 -0.001 0.000 0.361 111 F C 0.056 175.823 175.800 -0.054 0.000 1.117 111 F CA -1.030 56.965 58.000 -0.008 0.000 1.037 111 F CB 0.962 39.917 39.000 -0.075 0.000 1.192 111 F HN -0.245 nan 8.300 nan 0.000 0.452 112 V N 5.998 125.966 119.914 0.090 0.000 2.311 112 V HA 0.314 4.434 4.120 -0.001 0.000 0.275 112 V C -1.871 174.162 176.094 -0.102 0.000 1.022 112 V CA -1.849 60.430 62.300 -0.034 0.000 0.830 112 V CB 0.668 32.460 31.823 -0.053 0.000 1.012 112 V HN 0.483 nan 8.190 nan 0.000 0.452 113 P HA 0.146 nan 4.420 nan 0.000 0.280 113 P C 0.619 177.910 177.300 -0.015 0.000 1.278 113 P CA -0.070 63.032 63.100 0.003 0.000 0.787 113 P CB 0.894 32.614 31.700 0.034 0.000 1.163 114 M N -2.242 117.415 119.600 0.094 0.000 2.510 114 M HA 0.124 4.603 4.480 -0.001 0.000 0.256 114 M C 0.575 177.016 176.300 0.234 0.000 1.132 114 M CA 1.216 56.644 55.300 0.214 0.000 1.105 114 M CB -0.342 32.378 32.600 0.200 0.000 1.375 114 M HN 0.247 nan 8.290 nan 0.000 0.477 115 K N 0.190 120.694 120.400 0.172 0.000 2.527 115 K HA 0.613 4.933 4.320 -0.001 0.000 0.260 115 K C -0.275 176.415 176.600 0.149 0.000 0.937 115 K CA -0.013 56.380 56.287 0.176 0.000 0.826 115 K CB 2.453 35.028 32.500 0.125 0.000 1.359 115 K HN 0.273 nan 8.250 nan 0.000 0.434 116 G N 1.632 110.537 108.800 0.176 0.000 2.663 116 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.686 116 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.686 116 G C -1.013 173.902 174.900 0.026 0.000 1.288 116 G CA -0.832 44.323 45.100 0.092 0.000 0.836 116 G HN 0.401 nan 8.290 nan 0.000 0.584 117 E N 0.710 120.828 120.200 -0.138 0.000 2.366 117 E HA 0.349 4.698 4.350 -0.001 0.000 0.266 117 E C -1.995 174.316 176.600 -0.482 0.000 1.051 117 E CA -1.216 54.919 56.400 -0.442 0.000 0.884 117 E CB 0.770 30.256 29.700 -0.357 0.000 1.006 117 E HN 0.262 nan 8.360 nan 0.000 0.417 118 P HA -0.014 nan 4.420 nan 0.000 0.268 118 P C -0.439 176.577 177.300 -0.473 0.000 1.204 118 P CA 0.219 62.945 63.100 -0.623 0.000 0.768 118 P CB 0.458 31.516 31.700 -1.071 0.000 0.842 119 Q N 1.613 121.270 119.800 -0.238 0.000 2.288 119 Q HA 0.251 4.591 4.340 -0.001 0.000 0.258 119 Q C -0.517 175.394 176.000 -0.148 0.000 0.957 119 Q CA -0.267 55.440 55.803 -0.161 0.000 0.919 119 Q CB 1.124 29.822 28.738 -0.066 0.000 1.185 119 Q HN 0.224 nan 8.270 nan 0.000 0.408 120 V N 4.128 123.931 119.914 -0.186 0.000 2.417 120 V HA 0.316 4.436 4.120 -0.001 0.000 0.291 120 V C 0.157 176.242 176.094 -0.014 0.000 1.024 120 V CA -0.828 61.416 62.300 -0.094 0.000 0.861 120 V CB 1.627 33.357 31.823 -0.156 0.000 0.985 120 V HN 0.671 nan 8.190 nan 0.000 0.436 121 N N 4.945 123.671 118.700 0.043 0.000 2.314 121 N HA 0.541 5.281 4.740 -0.001 0.000 0.294 121 N C -0.917 174.629 175.510 0.060 0.000 1.029 121 N CA -0.561 52.506 53.050 0.028 0.000 0.845 121 N CB 1.918 40.396 38.487 -0.014 0.000 1.321 121 N HN 0.530 nan 8.380 nan 0.000 0.481 122 M N 1.500 121.131 119.600 0.051 0.000 2.283 122 M HA 0.419 4.898 4.480 -0.001 0.000 0.314 122 M C 0.876 177.212 176.300 0.060 0.000 1.153 122 M CA 0.324 55.656 55.300 0.053 0.000 1.084 122 M CB 1.049 33.677 32.600 0.045 0.000 1.468 122 M HN 0.775 nan 8.290 nan 0.000 0.474 123 G N 0.475 109.311 108.800 0.060 0.000 2.755 123 G HA2 0.138 4.098 3.960 -0.001 0.000 0.686 123 G HA3 0.138 4.098 3.960 -0.001 0.000 0.686 123 G C -0.448 174.492 174.900 0.067 0.000 1.427 123 G CA -0.664 44.474 45.100 0.063 0.000 0.873 123 G HN 1.122 nan 8.290 nan 0.000 0.580 124 A N 0.315 123.172 122.820 0.062 0.000 2.387 124 A HA 0.749 5.068 4.320 -0.001 0.000 0.251 124 A C 0.792 178.426 177.584 0.083 0.000 1.113 124 A CA 1.051 53.124 52.037 0.061 0.000 0.794 124 A CB 0.323 19.352 19.000 0.049 0.000 1.069 124 A HN 1.634 nan 8.150 nan 0.000 0.506 125 L N -1.137 120.139 121.223 0.089 0.000 2.357 125 L HA 0.584 4.924 4.340 -0.001 0.000 0.244 125 L C 0.146 177.072 176.870 0.094 0.000 1.115 125 L CA -0.521 54.391 54.840 0.120 0.000 0.919 125 L CB 2.281 44.454 42.059 0.191 0.000 1.532 125 L HN 0.883 nan 8.230 nan 0.000 0.416 126 S N -1.257 114.503 115.700 0.099 0.000 2.566 126 S HA 0.388 4.858 4.470 -0.001 0.000 0.298 126 S C 0.391 175.034 174.600 0.073 0.000 1.083 126 S CA -0.651 57.591 58.200 0.069 0.000 0.978 126 S CB 2.135 65.365 63.200 0.050 0.000 1.073 126 S HN 0.605 nan 8.310 nan 0.000 0.491 127 K N 1.389 121.823 120.400 0.057 0.000 2.097 127 K HA -0.272 4.047 4.320 -0.001 0.000 0.214 127 K C 1.943 178.575 176.600 0.053 0.000 1.052 127 K CA 2.499 58.820 56.287 0.057 0.000 0.932 127 K CB -0.459 32.069 32.500 0.046 0.000 0.716 127 K HN 0.839 nan 8.250 nan 0.000 0.455 128 E N -0.218 120.003 120.200 0.035 0.000 2.031 128 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 128 E C 2.080 178.671 176.600 -0.014 0.000 0.994 128 E CA 1.659 58.066 56.400 0.011 0.000 0.800 128 E CB -0.009 29.692 29.700 0.001 0.000 0.752 128 E HN 0.470 nan 8.360 nan 0.000 0.447 129 Q N 0.258 120.060 119.800 0.004 0.000 2.050 129 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 129 Q C 2.525 178.543 176.000 0.031 0.000 0.980 129 Q CA 1.397 57.185 55.803 -0.026 0.000 0.840 129 Q CB -0.224 28.564 28.738 0.084 0.000 0.898 129 Q HN 0.343 nan 8.270 nan 0.000 0.424 130 L N 0.979 122.301 121.223 0.166 0.000 1.955 130 L HA -0.247 4.093 4.340 -0.001 0.000 0.213 130 L C 2.523 179.441 176.870 0.081 0.000 1.072 130 L CA 1.531 56.521 54.840 0.251 0.000 0.755 130 L CB -0.559 41.633 42.059 0.222 0.000 0.888 130 L HN 0.151 nan 8.230 nan 0.000 0.432 131 K N -0.098 120.315 120.400 0.022 0.000 2.107 131 K HA -0.234 4.086 4.320 -0.001 0.000 0.211 131 K C 2.027 178.590 176.600 -0.062 0.000 1.049 131 K CA 1.539 57.816 56.287 -0.017 0.000 0.927 131 K CB -0.632 31.909 32.500 0.068 0.000 0.714 131 K HN 0.512 nan 8.250 nan 0.000 0.452 132 G N 0.155 108.883 108.800 -0.121 0.000 2.514 132 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 132 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 132 G C 1.161 175.874 174.900 -0.312 0.000 1.198 132 G CA 1.184 46.138 45.100 -0.243 0.000 0.780 132 G HN 0.267 nan 8.290 nan 0.000 0.565 133 Y N 0.626 120.734 120.300 -0.320 0.000 2.293 133 Y HA 0.068 4.617 4.550 -0.000 0.000 0.291 133 Y C 2.743 178.392 175.900 -0.418 0.000 1.137 133 Y CA 0.601 58.352 58.100 -0.582 0.000 1.202 133 Y CB -0.219 37.384 38.460 -1.428 0.000 0.990 133 Y HN 0.151 nan 8.280 nan 0.000 0.537 134 I N -0.513 119.986 120.570 -0.117 0.000 2.353 134 I HA -0.241 3.928 4.170 -0.001 0.000 0.248 134 I C 1.577 177.661 176.117 -0.054 0.000 1.119 134 I CA 1.282 62.532 61.300 -0.084 0.000 1.417 134 I CB -0.208 37.617 38.000 -0.292 0.000 1.078 134 I HN 0.170 nan 8.210 nan 0.000 0.421 135 D N 0.626 121.006 120.400 -0.033 0.000 2.162 135 D HA -0.119 4.521 4.640 -0.001 0.000 0.205 135 D C 2.059 178.361 176.300 0.004 0.000 0.964 135 D CA 0.982 55.003 54.000 0.035 0.000 0.847 135 D CB 0.041 40.876 40.800 0.059 0.000 0.988 135 D HN 0.252 nan 8.370 nan 0.000 0.480 136 K N 0.758 121.133 120.400 -0.042 0.000 2.021 136 K HA -0.029 4.291 4.320 -0.001 0.000 0.205 136 K C 1.851 178.436 176.600 -0.026 0.000 1.047 136 K CA 0.809 57.069 56.287 -0.045 0.000 0.943 136 K CB 0.156 32.603 32.500 -0.089 0.000 0.725 136 K HN -0.131 nan 8.250 nan 0.000 0.439 137 V N 1.344 121.238 119.914 -0.032 0.000 2.599 137 V HA -0.080 4.040 4.120 -0.001 0.000 0.245 137 V C 2.117 178.225 176.094 0.023 0.000 1.046 137 V CA 1.005 63.301 62.300 -0.007 0.000 1.065 137 V CB -0.076 31.735 31.823 -0.019 0.000 0.703 137 V HN 0.294 nan 8.190 nan 0.000 0.464 138 L N -0.978 120.267 121.223 0.036 0.000 2.249 138 L HA 0.215 4.554 4.340 -0.001 0.000 0.207 138 L C 0.650 177.556 176.870 0.060 0.000 1.090 138 L CA 0.937 55.815 54.840 0.064 0.000 0.802 138 L CB -0.010 42.100 42.059 0.086 0.000 0.947 138 L HN 0.230 nan 8.230 nan 0.000 0.453 139 L N 0.000 121.254 121.223 0.052 0.000 2.949 139 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 139 L CA 0.000 54.875 54.840 0.059 0.000 0.813 139 L CB 0.000 42.110 42.059 0.084 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502