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 1rxj_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AXXXXXKRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 16 G C 0.000 174.770 174.900 -0.216 0.000 0.946 16 G CA 0.000 44.993 45.100 -0.179 0.000 0.502 17 I N 2.312 122.584 120.570 -0.497 0.000 2.252 17 I HA 0.011 4.174 4.170 -0.012 0.000 0.245 17 I C 1.197 177.276 176.117 -0.062 0.000 1.102 17 I CA 1.006 62.114 61.300 -0.319 0.000 1.385 17 I CB -0.319 37.311 38.000 -0.617 0.000 1.064 17 I HN 0.039 nan 8.210 nan 0.000 0.414 18 T N 1.770 116.208 114.554 -0.194 0.000 2.908 18 T HA 0.386 4.729 4.350 -0.012 0.000 0.301 18 T C 0.276 174.900 174.700 -0.127 0.000 1.019 18 T CA 0.806 62.800 62.100 -0.176 0.000 1.152 18 T CB 0.450 69.212 68.868 -0.177 0.000 0.966 18 T HN 0.675 nan 8.240 nan 0.000 0.540 19 G N 2.397 111.088 108.800 -0.181 0.000 2.350 19 G HA2 0.292 4.245 3.960 -0.012 0.000 0.282 19 G HA3 0.292 4.245 3.960 -0.012 0.000 0.282 19 G C -0.997 173.692 174.900 -0.352 0.000 1.314 19 G CA -0.947 43.983 45.100 -0.283 0.000 0.915 19 G HN 0.646 nan 8.290 nan 0.000 0.499 20 T N 0.816 115.097 114.554 -0.454 0.000 2.771 20 T HA 0.613 4.956 4.350 -0.012 0.000 0.281 20 T C -1.084 173.231 174.700 -0.641 0.000 0.982 20 T CA 0.173 61.994 62.100 -0.464 0.000 0.978 20 T CB 0.715 69.366 68.868 -0.361 0.000 0.930 20 T HN 0.440 nan 8.240 nan 0.000 0.447 21 W N 2.026 123.014 121.300 -0.519 0.000 2.799 21 W HA 0.672 5.326 4.660 -0.010 0.000 0.349 21 W C -1.124 175.179 176.519 -0.359 0.000 1.100 21 W CA -0.888 56.306 57.345 -0.252 0.000 1.174 21 W CB 1.174 30.648 29.460 0.024 0.000 1.427 21 W HN 0.540 nan 8.180 nan 0.000 0.547 22 Y N 1.916 122.538 120.300 0.536 0.000 2.442 22 Y HA 0.286 4.828 4.550 -0.012 0.000 0.344 22 Y C 0.380 176.439 175.900 0.265 0.000 0.976 22 Y CA -1.353 56.953 58.100 0.342 0.000 1.040 22 Y CB 1.283 39.838 38.460 0.160 0.000 1.228 22 Y HN 0.423 nan 8.280 nan 0.000 0.451 23 N N 0.868 119.655 118.700 0.144 0.000 2.538 23 N HA 0.075 4.808 4.740 -0.012 0.000 0.292 23 N C 0.905 176.403 175.510 -0.020 0.000 1.262 23 N CA -0.646 52.260 53.050 -0.240 0.000 0.976 23 N CB 0.421 38.443 38.487 -0.775 0.000 1.161 23 N HN 0.653 nan 8.380 nan 0.000 0.598 24 Q N -0.231 119.540 119.800 -0.048 0.000 2.291 24 Q HA -0.059 4.274 4.340 -0.012 0.000 0.206 24 Q C 1.253 177.269 176.000 0.026 0.000 0.976 24 Q CA 1.406 57.217 55.803 0.013 0.000 0.875 24 Q CB -0.692 28.057 28.738 0.017 0.000 0.927 24 Q HN 0.747 nan 8.270 nan 0.000 0.450 25 L N -0.094 121.149 121.223 0.032 0.000 2.492 25 L HA 0.173 4.507 4.340 -0.012 0.000 0.223 25 L C 1.338 178.246 176.870 0.063 0.000 1.132 25 L CA 0.556 55.426 54.840 0.050 0.000 0.850 25 L CB -0.285 41.816 42.059 0.069 0.000 0.966 25 L HN 0.480 nan 8.230 nan 0.000 0.454 26 G N -0.542 108.308 108.800 0.083 0.000 2.141 26 G HA2 -0.258 3.695 3.960 -0.012 0.000 0.242 26 G HA3 -0.258 3.695 3.960 -0.012 0.000 0.242 26 G C 0.294 175.292 174.900 0.162 0.000 0.982 26 G CA 0.214 45.380 45.100 0.110 0.000 0.662 26 G HN 0.292 nan 8.290 nan 0.000 0.527 27 S N 0.310 116.100 115.700 0.150 0.000 2.579 27 S HA 0.551 5.014 4.470 -0.012 0.000 0.275 27 S C 0.499 175.147 174.600 0.080 0.000 1.345 27 S CA 0.590 58.850 58.200 0.101 0.000 1.031 27 S CB 1.260 64.542 63.200 0.136 0.000 0.892 27 S HN 0.437 nan 8.310 nan 0.000 0.529 28 T N 3.246 117.745 114.554 -0.092 0.000 2.770 28 T HA 0.429 4.773 4.350 -0.012 0.000 0.283 28 T C -1.083 173.435 174.700 -0.304 0.000 0.988 28 T CA -0.290 61.721 62.100 -0.148 0.000 0.957 28 T CB 0.284 69.120 68.868 -0.053 0.000 0.930 28 T HN 0.428 nan 8.240 nan 0.000 0.443 29 F N 5.416 125.119 119.950 -0.412 0.000 2.382 29 F HA 0.608 5.129 4.527 -0.011 0.000 0.361 29 F C -1.173 174.441 175.800 -0.310 0.000 1.109 29 F CA -2.066 55.675 58.000 -0.431 0.000 1.031 29 F CB 0.184 38.903 39.000 -0.468 0.000 1.234 29 F HN 0.432 nan 8.300 nan 0.000 0.445 30 I N 7.329 127.672 120.570 -0.378 0.000 2.330 30 I HA 0.487 4.650 4.170 -0.012 0.000 0.289 30 I C -0.866 174.933 176.117 -0.531 0.000 1.001 30 I CA -0.969 60.080 61.300 -0.418 0.000 1.193 30 I CB 1.552 39.411 38.000 -0.236 0.000 1.345 30 I HN 0.374 nan 8.210 nan 0.000 0.461 31 V N 5.383 124.915 119.914 -0.636 0.000 2.925 31 V HA 0.581 4.694 4.120 -0.012 0.000 0.311 31 V C -0.596 175.261 176.094 -0.395 0.000 1.104 31 V CA -0.027 61.892 62.300 -0.636 0.000 0.954 31 V CB 2.795 33.922 31.823 -1.160 0.000 1.022 31 V HN 0.755 nan 8.190 nan 0.000 0.427 32 T N 5.227 119.603 114.554 -0.296 0.000 2.812 32 T HA 0.714 5.057 4.350 -0.012 0.000 0.282 32 T C -0.378 174.194 174.700 -0.213 0.000 0.990 32 T CA 0.001 61.970 62.100 -0.218 0.000 0.960 32 T CB 1.454 70.235 68.868 -0.145 0.000 0.948 32 T HN 1.089 nan 8.240 nan 0.000 0.438 33 A N 2.809 125.476 122.820 -0.256 0.000 2.280 33 A HA 0.732 5.045 4.320 -0.012 0.000 0.320 33 A C 0.783 178.341 177.584 -0.044 0.000 1.366 33 A CA -0.659 51.188 52.037 -0.316 0.000 0.938 33 A CB 0.060 18.577 19.000 -0.806 0.000 1.157 33 A HN 0.941 nan 8.150 nan 0.000 0.536 34 G N 0.562 109.434 108.800 0.119 0.000 2.539 34 G HA2 0.460 4.413 3.960 -0.012 0.000 0.258 34 G HA3 0.460 4.413 3.960 -0.012 0.000 0.258 34 G C 1.091 176.099 174.900 0.181 0.000 1.202 34 G CA 0.100 45.268 45.100 0.113 0.000 0.851 34 G HN 1.264 nan 8.290 nan 0.000 0.556 35 A N 0.579 123.454 122.820 0.091 0.000 2.024 35 A HA -0.085 4.228 4.320 -0.012 0.000 0.220 35 A C 1.914 179.511 177.584 0.022 0.000 1.164 35 A CA 2.103 54.182 52.037 0.069 0.000 0.643 35 A CB -0.229 18.790 19.000 0.031 0.000 0.806 35 A HN 0.674 nan 8.150 nan 0.000 0.451 36 D N -2.497 117.909 120.400 0.010 0.000 2.349 36 D HA 0.252 4.885 4.640 -0.012 0.000 0.215 36 D C 1.163 177.400 176.300 -0.105 0.000 1.016 36 D CA 1.069 55.046 54.000 -0.037 0.000 0.870 36 D CB -0.374 40.418 40.800 -0.013 0.000 0.917 36 D HN 0.802 nan 8.370 nan 0.000 0.524 37 G N -0.472 108.238 108.800 -0.150 0.000 2.192 37 G HA2 -0.028 3.925 3.960 -0.012 0.000 0.193 37 G HA3 -0.028 3.925 3.960 -0.012 0.000 0.193 37 G C 0.353 175.264 174.900 0.019 0.000 0.999 37 G CA -0.003 44.875 45.100 -0.371 0.000 0.659 37 G HN 0.731 nan 8.290 nan 0.000 0.503 38 A N 0.505 123.415 122.820 0.151 0.000 2.363 38 A HA 0.773 5.086 4.320 -0.012 0.000 0.270 38 A C 0.270 177.979 177.584 0.207 0.000 1.121 38 A CA -0.008 52.121 52.037 0.155 0.000 0.800 38 A CB 0.457 19.506 19.000 0.082 0.000 1.052 38 A HN 0.778 nan 8.150 nan 0.000 0.493 39 L N 2.164 123.478 121.223 0.151 0.000 2.322 39 L HA 0.614 4.947 4.340 -0.012 0.000 0.281 39 L C -0.187 176.692 176.870 0.015 0.000 1.014 39 L CA -0.274 54.593 54.840 0.044 0.000 0.815 39 L CB 2.104 44.199 42.059 0.060 0.000 1.247 39 L HN 0.738 nan 8.230 nan 0.000 0.421 40 T N 1.303 115.825 114.554 -0.053 0.000 2.933 40 T HA 0.821 5.164 4.350 -0.012 0.000 0.305 40 T C -0.089 174.549 174.700 -0.102 0.000 1.092 40 T CA -0.389 61.684 62.100 -0.045 0.000 1.008 40 T CB 2.330 71.179 68.868 -0.031 0.000 1.102 40 T HN 0.974 nan 8.240 nan 0.000 0.469 41 G N 1.289 110.045 108.800 -0.073 0.000 2.404 41 G HA2 0.516 4.469 3.960 -0.012 0.000 0.253 41 G HA3 0.516 4.469 3.960 -0.012 0.000 0.253 41 G C -1.058 173.822 174.900 -0.033 0.000 1.253 41 G CA 0.011 45.052 45.100 -0.099 0.000 0.917 41 G HN 1.132 nan 8.290 nan 0.000 0.480 42 T N -2.727 111.811 114.554 -0.028 0.000 2.903 42 T HA 0.709 5.052 4.350 -0.012 0.000 0.299 42 T C -1.660 173.124 174.700 0.141 0.000 1.093 42 T CA -0.626 61.510 62.100 0.060 0.000 1.002 42 T CB 2.534 71.420 68.868 0.030 0.000 1.127 42 T HN 1.207 nan 8.240 nan 0.000 0.488 43 Y N 0.258 120.615 120.300 0.096 0.000 2.425 43 Y HA 0.611 5.154 4.550 -0.012 0.000 0.344 43 Y C -0.516 175.549 175.900 0.276 0.000 0.969 43 Y CA -0.753 57.437 58.100 0.150 0.000 1.052 43 Y CB 2.064 40.567 38.460 0.073 0.000 1.215 43 Y HN 0.957 nan 8.280 nan 0.000 0.451 44 E N 3.756 124.003 120.200 0.079 0.000 2.220 44 E HA 0.308 4.651 4.350 -0.012 0.000 0.256 44 E C -1.420 175.315 176.600 0.226 0.000 0.881 44 E CA -0.481 56.075 56.400 0.259 0.000 0.766 44 E CB 1.281 31.059 29.700 0.130 0.000 1.187 44 E HN 0.536 nan 8.360 nan 0.000 0.419 45 S N 2.980 118.967 115.700 0.478 0.000 2.523 45 S HA 0.568 5.031 4.470 -0.012 0.000 0.275 45 S C 0.133 174.844 174.600 0.185 0.000 1.281 45 S CA -0.203 58.221 58.200 0.373 0.000 1.050 45 S CB 0.794 64.167 63.200 0.289 0.000 0.937 45 S HN 0.599 nan 8.310 nan 0.000 0.492 53 R N 0.633 121.109 120.500 -0.039 0.000 2.490 53 R HA 0.352 4.685 4.340 -0.012 0.000 0.278 53 R C -0.781 175.443 176.300 -0.126 0.000 1.069 53 R CA -0.247 55.878 56.100 0.042 0.000 1.080 53 R CB 0.398 30.721 30.300 0.038 0.000 1.030 53 R HN 0.331 nan 8.270 nan 0.000 0.491 54 Y N -0.120 120.262 120.300 0.137 0.000 2.485 54 Y HA 0.257 4.801 4.550 -0.011 0.000 0.345 54 Y C 0.154 176.070 175.900 0.027 0.000 0.998 54 Y CA -1.032 57.109 58.100 0.068 0.000 1.059 54 Y CB 1.484 39.927 38.460 -0.028 0.000 1.234 54 Y HN 0.192 nan 8.280 nan 0.000 0.461 55 V N 4.685 124.681 119.914 0.136 0.000 2.655 55 V HA 0.150 4.263 4.120 -0.012 0.000 0.300 55 V C -0.168 175.969 176.094 0.072 0.000 1.044 55 V CA -0.106 62.241 62.300 0.079 0.000 1.095 55 V CB 0.256 32.109 31.823 0.050 0.000 0.952 55 V HN 0.580 nan 8.190 nan 0.000 0.485 56 L N 3.324 124.593 121.223 0.076 0.000 2.354 56 L HA 1.051 5.384 4.340 -0.012 0.000 0.264 56 L C -0.202 176.722 176.870 0.091 0.000 1.008 56 L CA -0.255 54.648 54.840 0.106 0.000 0.819 56 L CB 2.364 44.519 42.059 0.159 0.000 1.339 56 L HN 0.689 nan 8.230 nan 0.000 0.420 57 T N -1.044 113.587 114.554 0.128 0.000 2.903 57 T HA 0.993 5.336 4.350 -0.012 0.000 0.299 57 T C -0.194 174.619 174.700 0.190 0.000 1.093 57 T CA -0.141 62.030 62.100 0.118 0.000 1.002 57 T CB 1.620 70.536 68.868 0.079 0.000 1.127 57 T HN 1.343 nan 8.240 nan 0.000 0.488 58 G N 0.821 109.730 108.800 0.181 0.000 2.570 58 G HA2 0.674 4.627 3.960 -0.012 0.000 0.310 58 G HA3 0.674 4.627 3.960 -0.012 0.000 0.310 58 G C -1.917 173.097 174.900 0.190 0.000 1.266 58 G CA -1.018 44.217 45.100 0.226 0.000 0.825 58 G HN 0.733 nan 8.290 nan 0.000 0.483 59 R N -1.104 119.524 120.500 0.214 0.000 2.740 59 R HA 0.621 4.954 4.340 -0.012 0.000 0.273 59 R C -1.645 174.820 176.300 0.275 0.000 0.998 59 R CA -0.656 55.559 56.100 0.192 0.000 0.900 59 R CB 1.701 32.060 30.300 0.099 0.000 1.223 59 R HN 0.898 nan 8.270 nan 0.000 0.466 60 Y N -2.131 118.200 120.300 0.052 0.000 2.588 60 Y HA 0.445 4.987 4.550 -0.013 0.000 0.343 60 Y C -0.837 175.082 175.900 0.032 0.000 1.065 60 Y CA -1.607 56.521 58.100 0.048 0.000 1.038 60 Y CB 1.091 39.566 38.460 0.025 0.000 1.297 60 Y HN 0.426 nan 8.280 nan 0.000 0.467 61 D N 1.466 121.832 120.400 -0.056 0.000 2.344 61 D HA 0.127 4.760 4.640 -0.012 0.000 0.253 61 D C 0.697 176.843 176.300 -0.257 0.000 1.255 61 D CA 0.524 54.439 54.000 -0.141 0.000 0.894 61 D CB 0.916 41.725 40.800 0.015 0.000 1.067 61 D HN 0.689 nan 8.370 nan 0.000 0.492 62 S N 2.313 117.731 115.700 -0.470 0.000 2.603 62 S HA 0.214 4.677 4.470 -0.012 0.000 0.220 62 S C 0.822 175.372 174.600 -0.083 0.000 0.967 62 S CA -0.103 57.879 58.200 -0.363 0.000 0.920 62 S CB 0.322 63.264 63.200 -0.430 0.000 0.773 62 S HN 0.450 nan 8.310 nan 0.000 0.529 63 A N 2.583 125.369 122.820 -0.056 0.000 3.317 63 A HA 0.583 4.896 4.320 -0.012 0.000 0.307 63 A C -2.630 174.964 177.584 0.017 0.000 1.003 63 A CA -1.303 50.730 52.037 -0.006 0.000 0.882 63 A CB 0.383 19.373 19.000 -0.017 0.000 1.136 63 A HN 0.361 nan 8.150 nan 0.000 0.488 64 P HA 0.387 nan 4.420 nan 0.000 0.272 64 P C 0.442 177.776 177.300 0.056 0.000 1.240 64 P CA 0.011 63.150 63.100 0.066 0.000 0.791 64 P CB 0.758 32.524 31.700 0.110 0.000 0.978 65 A N 1.189 124.042 122.820 0.054 0.000 2.507 65 A HA 0.252 4.565 4.320 -0.012 0.000 0.235 65 A C 1.162 178.778 177.584 0.053 0.000 1.070 65 A CA 0.577 52.642 52.037 0.046 0.000 0.768 65 A CB -0.697 18.329 19.000 0.043 0.000 1.011 65 A HN 0.656 nan 8.150 nan 0.000 0.502 66 T N -1.853 112.727 114.554 0.044 0.000 3.214 66 T HA 0.230 4.573 4.350 -0.012 0.000 0.264 66 T C 0.010 174.734 174.700 0.040 0.000 1.012 66 T CA 0.413 62.540 62.100 0.045 0.000 0.901 66 T CB -0.232 68.659 68.868 0.038 0.000 1.070 66 T HN 0.686 nan 8.240 nan 0.000 0.561 67 D N 0.230 120.654 120.400 0.040 0.000 2.402 67 D HA 0.301 4.934 4.640 -0.012 0.000 0.216 67 D C 1.564 177.885 176.300 0.035 0.000 1.128 67 D CA 0.053 54.073 54.000 0.034 0.000 0.833 67 D CB -0.373 40.445 40.800 0.029 0.000 0.971 67 D HN 0.471 nan 8.370 nan 0.000 0.503 68 G N -0.417 108.408 108.800 0.042 0.000 2.176 68 G HA2 -0.250 3.703 3.960 -0.012 0.000 0.232 68 G HA3 -0.250 3.703 3.960 -0.012 0.000 0.232 68 G C 0.338 175.265 174.900 0.044 0.000 0.986 68 G CA 0.111 45.236 45.100 0.041 0.000 0.643 68 G HN 0.395 nan 8.290 nan 0.000 0.522 69 S N 0.439 116.169 115.700 0.050 0.000 2.603 69 S HA 0.600 5.063 4.470 -0.012 0.000 0.268 69 S C 1.151 175.796 174.600 0.075 0.000 1.317 69 S CA 0.108 58.341 58.200 0.054 0.000 1.012 69 S CB 1.381 64.612 63.200 0.053 0.000 0.926 69 S HN 1.214 nan 8.310 nan 0.000 0.539 70 G N 0.634 109.480 108.800 0.076 0.000 2.653 70 G HA2 0.409 4.362 3.960 -0.012 0.000 0.265 70 G HA3 0.409 4.362 3.960 -0.012 0.000 0.265 70 G C -0.679 174.311 174.900 0.151 0.000 1.237 70 G CA -0.448 44.716 45.100 0.106 0.000 0.946 70 G HN 0.576 nan 8.290 nan 0.000 0.522 71 T N 0.789 115.480 114.554 0.228 0.000 2.770 71 T HA 0.554 4.897 4.350 -0.012 0.000 0.297 71 T C 0.563 175.391 174.700 0.214 0.000 0.997 71 T CA -0.018 62.223 62.100 0.235 0.000 0.949 71 T CB 1.105 70.158 68.868 0.308 0.000 0.941 71 T HN 0.815 nan 8.240 nan 0.000 0.457 72 A N 4.369 127.287 122.820 0.163 0.000 2.462 72 A HA 0.728 5.041 4.320 -0.012 0.000 0.243 72 A C 0.096 177.793 177.584 0.188 0.000 1.076 72 A CA -0.381 51.745 52.037 0.148 0.000 0.773 72 A CB -0.132 18.929 19.000 0.102 0.000 1.010 72 A HN 0.986 nan 8.150 nan 0.000 0.493 73 L N -0.539 120.801 121.223 0.195 0.000 2.720 73 L HA 0.995 5.328 4.340 -0.012 0.000 0.261 73 L C -0.362 176.646 176.870 0.231 0.000 1.046 73 L CA -0.517 54.471 54.840 0.247 0.000 0.886 73 L CB 1.728 43.962 42.059 0.291 0.000 1.493 73 L HN 1.143 nan 8.230 nan 0.000 0.407 74 G N -0.228 108.739 108.800 0.278 0.000 2.673 74 G HA2 0.651 4.604 3.960 -0.012 0.000 0.292 74 G HA3 0.651 4.604 3.960 -0.012 0.000 0.292 74 G C -2.465 172.658 174.900 0.371 0.000 1.450 74 G CA -0.233 44.998 45.100 0.218 0.000 0.837 74 G HN 1.303 nan 8.290 nan 0.000 0.505 75 W N -0.481 120.873 121.300 0.090 0.000 3.025 75 W HA 0.807 5.461 4.660 -0.010 0.000 0.343 75 W C -1.109 175.493 176.519 0.139 0.000 1.246 75 W CA -1.251 56.137 57.345 0.071 0.000 1.178 75 W CB 1.137 30.597 29.460 0.000 0.000 1.463 75 W HN 0.601 nan 8.180 nan 0.000 0.578 76 T N 1.825 116.535 114.554 0.260 0.000 2.861 76 T HA 0.596 4.939 4.350 -0.012 0.000 0.287 76 T C -1.425 173.352 174.700 0.129 0.000 1.003 76 T CA -0.621 61.547 62.100 0.114 0.000 0.977 76 T CB 1.809 70.703 68.868 0.043 0.000 0.996 76 T HN 0.428 nan 8.240 nan 0.000 0.448 77 V N 2.318 122.216 119.914 -0.027 0.000 2.444 77 V HA 0.724 4.837 4.120 -0.012 0.000 0.294 77 V C 0.079 175.869 176.094 -0.508 0.000 1.022 77 V CA -0.972 61.129 62.300 -0.331 0.000 0.850 77 V CB 1.479 32.857 31.823 -0.742 0.000 0.992 77 V HN 1.105 nan 8.190 nan 0.000 0.426 78 A N 4.098 126.729 122.820 -0.316 0.000 2.289 78 A HA 0.514 4.827 4.320 -0.012 0.000 0.298 78 A C -0.419 177.022 177.584 -0.239 0.000 1.208 78 A CA -0.396 51.512 52.037 -0.215 0.000 0.845 78 A CB 0.144 19.121 19.000 -0.038 0.000 1.125 78 A HN 0.948 nan 8.150 nan 0.000 0.517 79 W N 2.517 123.782 121.300 -0.058 0.000 2.564 79 W HA 0.283 4.935 4.660 -0.013 0.000 0.447 79 W C 0.825 177.401 176.519 0.094 0.000 0.701 79 W CA 0.063 57.292 57.345 -0.194 0.000 2.223 79 W CB 0.110 29.382 29.460 -0.314 0.000 0.990 79 W HN 0.593 nan 8.180 nan 0.000 0.698 80 K N 2.608 123.231 120.400 0.372 0.000 2.376 80 K HA 0.231 4.544 4.320 -0.012 0.000 0.257 80 K C -0.201 176.595 176.600 0.327 0.000 0.939 80 K CA -0.485 55.993 56.287 0.318 0.000 0.809 80 K CB 0.734 33.326 32.500 0.153 0.000 1.121 80 K HN 0.120 nan 8.250 nan 0.000 0.425 81 N N 1.687 120.507 118.700 0.200 0.000 3.439 81 N HA 0.131 4.864 4.740 -0.012 0.000 0.343 81 N C 0.054 175.537 175.510 -0.044 0.000 1.597 81 N CA -0.650 52.391 53.050 -0.016 0.000 0.733 81 N CB -0.035 38.266 38.487 -0.310 0.000 1.973 81 N HN 0.574 nan 8.380 nan 0.000 0.646 82 N N -1.631 116.968 118.700 -0.167 0.000 2.364 82 N HA -0.077 4.657 4.740 -0.012 0.000 0.183 82 N C 0.309 175.573 175.510 -0.410 0.000 1.022 82 N CA 1.104 53.938 53.050 -0.360 0.000 0.883 82 N CB -0.138 37.967 38.487 -0.638 0.000 0.965 82 N HN 0.396 nan 8.380 nan 0.000 0.438 83 Y N -0.429 119.850 120.300 -0.036 0.000 2.524 83 Y HA 0.310 4.853 4.550 -0.012 0.000 0.270 83 Y C 0.646 176.562 175.900 0.025 0.000 1.094 83 Y CA 0.066 58.161 58.100 -0.009 0.000 1.276 83 Y CB 0.611 39.058 38.460 -0.022 0.000 1.130 83 Y HN -0.200 nan 8.280 nan 0.000 0.536 84 R N 0.316 120.938 120.500 0.202 0.000 2.680 84 R HA 0.335 4.668 4.340 -0.012 0.000 0.269 84 R C -1.859 174.540 176.300 0.165 0.000 1.026 84 R CA -0.811 55.401 56.100 0.187 0.000 0.889 84 R CB 1.633 32.096 30.300 0.272 0.000 1.241 84 R HN -0.047 nan 8.270 nan 0.000 0.463 85 N N 0.290 119.016 118.700 0.043 0.000 2.558 85 N HA 0.304 5.037 4.740 -0.012 0.000 0.285 85 N C -0.466 174.879 175.510 -0.275 0.000 1.112 85 N CA -0.140 52.853 53.050 -0.094 0.000 0.857 85 N CB 1.891 40.244 38.487 -0.224 0.000 1.376 85 N HN 0.666 nan 8.380 nan 0.000 0.526 86 A N 2.101 124.857 122.820 -0.106 0.000 2.251 86 A HA 0.102 4.415 4.320 -0.012 0.000 0.209 86 A C 0.036 177.592 177.584 -0.046 0.000 1.187 86 A CA 0.260 52.240 52.037 -0.096 0.000 0.823 86 A CB -0.540 18.416 19.000 -0.075 0.000 0.846 86 A HN 0.799 nan 8.150 nan 0.000 0.486 87 H N 0.298 119.423 119.070 0.092 0.000 2.672 87 H HA -0.142 4.407 4.556 -0.012 0.000 0.325 87 H C 0.109 175.471 175.328 0.057 0.000 1.158 87 H CA 0.885 56.972 56.048 0.065 0.000 1.134 87 H CB -2.099 27.684 29.762 0.036 0.000 1.553 87 H HN 0.860 nan 8.280 nan 0.000 0.419 88 S N -1.659 114.148 115.700 0.180 0.000 2.611 88 S HA 0.899 5.362 4.470 -0.012 0.000 0.268 88 S C -0.905 173.840 174.600 0.242 0.000 1.156 88 S CA -0.471 57.827 58.200 0.164 0.000 0.817 88 S CB 2.933 66.191 63.200 0.097 0.000 1.122 88 S HN 1.035 nan 8.310 nan 0.000 0.466 89 A N 0.795 123.721 122.820 0.177 0.000 2.488 89 A HA 0.818 5.131 4.320 -0.012 0.000 0.298 89 A C -0.608 176.987 177.584 0.018 0.000 1.044 89 A CA -0.698 51.380 52.037 0.068 0.000 0.693 89 A CB 1.673 20.666 19.000 -0.011 0.000 1.272 89 A HN 0.877 nan 8.150 nan 0.000 0.402 90 T N 2.121 116.618 114.554 -0.096 0.000 2.823 90 T HA 0.693 5.036 4.350 -0.012 0.000 0.279 90 T C 0.063 174.496 174.700 -0.445 0.000 0.998 90 T CA -0.088 61.793 62.100 -0.366 0.000 0.994 90 T CB 1.348 69.773 68.868 -0.738 0.000 0.960 90 T HN 1.006 nan 8.240 nan 0.000 0.448 91 T N 0.335 114.635 114.554 -0.423 0.000 2.807 91 T HA 0.577 4.920 4.350 -0.012 0.000 0.279 91 T C -0.869 173.561 174.700 -0.450 0.000 0.993 91 T CA -0.887 61.019 62.100 -0.323 0.000 0.970 91 T CB 1.020 69.793 68.868 -0.158 0.000 0.950 91 T HN 0.554 nan 8.240 nan 0.000 0.441 92 W N 1.932 122.828 121.300 -0.673 0.000 2.478 92 W HA 0.563 5.216 4.660 -0.013 0.000 0.318 92 W C 0.131 176.318 176.519 -0.554 0.000 1.062 92 W CA -0.872 56.040 57.345 -0.721 0.000 1.210 92 W CB 2.094 30.617 29.460 -1.560 0.000 1.325 92 W HN 0.688 nan 8.180 nan 0.000 0.496 93 S N 2.022 117.682 115.700 -0.067 0.000 2.519 93 S HA 0.868 5.331 4.470 -0.012 0.000 0.309 93 S C -0.105 174.527 174.600 0.054 0.000 1.100 93 S CA -0.075 58.120 58.200 -0.009 0.000 1.059 93 S CB 1.308 64.502 63.200 -0.009 0.000 1.008 93 S HN 0.741 nan 8.310 nan 0.000 0.478 94 G N 2.694 111.552 108.800 0.096 0.000 2.500 94 G HA2 0.557 4.510 3.960 -0.012 0.000 0.299 94 G HA3 0.557 4.510 3.960 -0.012 0.000 0.299 94 G C -2.101 172.886 174.900 0.145 0.000 1.242 94 G CA -0.680 44.498 45.100 0.130 0.000 0.859 94 G HN 0.866 nan 8.290 nan 0.000 0.481 95 Q N -1.246 118.646 119.800 0.153 0.000 2.345 95 Q HA 0.590 4.923 4.340 -0.012 0.000 0.275 95 Q C -1.898 174.205 176.000 0.171 0.000 1.063 95 Q CA -1.052 54.848 55.803 0.161 0.000 0.819 95 Q CB 2.587 31.401 28.738 0.125 0.000 1.356 95 Q HN 0.717 nan 8.270 nan 0.000 0.418 96 Y N 1.954 122.290 120.300 0.059 0.000 2.359 96 Y HA 0.465 5.009 4.550 -0.011 0.000 0.334 96 Y C -1.240 174.709 175.900 0.082 0.000 1.058 96 Y CA -0.302 57.819 58.100 0.035 0.000 1.244 96 Y CB 1.122 39.588 38.460 0.010 0.000 1.187 96 Y HN 0.488 nan 8.280 nan 0.000 0.510 97 V N 7.355 126.975 119.914 -0.491 0.000 2.304 97 V HA 0.384 4.498 4.120 -0.012 0.000 0.278 97 V C 0.628 176.399 176.094 -0.538 0.000 1.018 97 V CA -0.683 61.415 62.300 -0.337 0.000 0.814 97 V CB 0.819 32.574 31.823 -0.114 0.000 1.021 97 V HN 1.086 nan 8.190 nan 0.000 0.440 98 G N 2.982 111.502 108.800 -0.466 0.000 2.414 98 G HA2 0.511 4.464 3.960 -0.012 0.000 0.236 98 G HA3 0.511 4.464 3.960 -0.012 0.000 0.236 98 G C 0.306 175.155 174.900 -0.085 0.000 1.293 98 G CA 0.731 45.701 45.100 -0.217 0.000 0.869 98 G HN 1.205 nan 8.290 nan 0.000 0.556 99 G N -0.562 108.221 108.800 -0.028 0.000 2.495 99 G HA2 0.638 4.591 3.960 -0.012 0.000 0.294 99 G HA3 0.638 4.591 3.960 -0.012 0.000 0.294 99 G C 0.695 175.610 174.900 0.025 0.000 1.397 99 G CA 0.140 45.243 45.100 0.004 0.000 0.790 99 G HN 1.203 nan 8.290 nan 0.000 0.486 100 A N -0.759 122.076 122.820 0.025 0.000 1.917 100 A HA 0.066 4.379 4.320 -0.012 0.000 0.219 100 A C 1.038 178.639 177.584 0.030 0.000 1.182 100 A CA 1.936 53.989 52.037 0.026 0.000 0.633 100 A CB -0.290 18.723 19.000 0.022 0.000 0.819 100 A HN 0.518 nan 8.150 nan 0.000 0.448 101 E N -0.101 120.122 120.200 0.037 0.000 2.183 101 E HA 0.510 4.853 4.350 -0.012 0.000 0.250 101 E C -0.559 176.086 176.600 0.076 0.000 0.901 101 E CA -0.516 55.916 56.400 0.054 0.000 0.741 101 E CB 1.146 30.881 29.700 0.059 0.000 1.182 101 E HN 0.513 nan 8.360 nan 0.000 0.425 102 A N 4.204 127.079 122.820 0.092 0.000 2.498 102 A HA 0.239 4.552 4.320 -0.012 0.000 0.239 102 A C 0.134 177.891 177.584 0.288 0.000 1.068 102 A CA 0.206 52.317 52.037 0.123 0.000 0.766 102 A CB 0.455 19.586 19.000 0.218 0.000 1.003 102 A HN 0.547 nan 8.150 nan 0.000 0.497 103 R N 0.916 121.527 120.500 0.185 0.000 2.744 103 R HA 0.574 4.907 4.340 -0.012 0.000 0.279 103 R C -1.424 174.943 176.300 0.111 0.000 0.977 103 R CA -0.597 55.661 56.100 0.263 0.000 0.906 103 R CB 1.900 32.287 30.300 0.146 0.000 1.197 103 R HN 0.700 nan 8.270 nan 0.000 0.463 104 I N 2.724 123.363 120.570 0.116 0.000 2.382 104 I HA 0.242 4.405 4.170 -0.012 0.000 0.285 104 I C -0.554 175.738 176.117 0.291 0.000 1.007 104 I CA -0.758 60.580 61.300 0.064 0.000 1.142 104 I CB 1.473 39.331 38.000 -0.237 0.000 1.289 104 I HN 0.222 nan 8.210 nan 0.000 0.453 105 N N 4.967 123.804 118.700 0.227 0.000 2.426 105 N HA 0.442 5.175 4.740 -0.012 0.000 0.275 105 N C -0.290 175.374 175.510 0.258 0.000 1.019 105 N CA -0.215 52.980 53.050 0.243 0.000 0.941 105 N CB 2.017 40.597 38.487 0.155 0.000 1.123 105 N HN 0.625 nan 8.380 nan 0.000 0.486 106 T N -1.053 113.697 114.554 0.328 0.000 2.906 106 T HA 0.536 4.879 4.350 -0.012 0.000 0.295 106 T C -0.537 174.313 174.700 0.250 0.000 1.075 106 T CA -0.866 61.420 62.100 0.310 0.000 1.005 106 T CB 2.026 71.176 68.868 0.470 0.000 1.136 106 T HN 0.294 nan 8.240 nan 0.000 0.498 107 Q N 0.858 120.741 119.800 0.138 0.000 2.348 107 Q HA 0.616 4.949 4.340 -0.012 0.000 0.271 107 Q C -1.106 174.880 176.000 -0.023 0.000 1.067 107 Q CA -1.021 54.779 55.803 -0.005 0.000 0.839 107 Q CB 2.442 31.138 28.738 -0.071 0.000 1.354 107 Q HN 0.841 nan 8.270 nan 0.000 0.447 108 W N 1.516 122.705 121.300 -0.186 0.000 3.031 108 W HA 0.724 5.382 4.660 -0.004 0.000 0.337 108 W C -2.122 174.197 176.519 -0.334 0.000 1.187 108 W CA -1.029 56.057 57.345 -0.432 0.000 1.166 108 W CB 0.722 29.635 29.460 -0.911 0.000 1.437 108 W HN 0.432 nan 8.180 nan 0.000 0.551 109 L N 3.666 124.912 121.223 0.038 0.000 2.376 109 L HA 0.396 4.729 4.340 -0.012 0.000 0.275 109 L C -0.931 175.964 176.870 0.043 0.000 0.987 109 L CA -0.978 53.884 54.840 0.038 0.000 0.828 109 L CB 1.869 43.896 42.059 -0.052 0.000 1.249 109 L HN 0.278 nan 8.230 nan 0.000 0.409 110 L N 3.371 124.674 121.223 0.134 0.000 2.295 110 L HA 0.527 4.860 4.340 -0.012 0.000 0.281 110 L C -0.347 176.523 176.870 0.000 0.000 1.018 110 L CA 0.246 55.091 54.840 0.008 0.000 0.841 110 L CB 1.431 43.467 42.059 -0.037 0.000 1.218 110 L HN 0.453 nan 8.230 nan 0.000 0.424 111 T N 3.196 117.742 114.554 -0.013 0.000 2.767 111 T HA 0.482 4.825 4.350 -0.012 0.000 0.284 111 T C 0.091 174.789 174.700 -0.004 0.000 0.973 111 T CA -0.306 61.784 62.100 -0.017 0.000 0.996 111 T CB 0.902 69.760 68.868 -0.017 0.000 0.927 111 T HN 0.642 nan 8.240 nan 0.000 0.456 112 S N 1.889 117.575 115.700 -0.022 0.000 2.554 112 S HA 0.562 5.025 4.470 -0.012 0.000 0.278 112 S C 0.916 175.513 174.600 -0.005 0.000 1.242 112 S CA -0.886 57.310 58.200 -0.007 0.000 1.051 112 S CB 1.152 64.331 63.200 -0.036 0.000 0.986 112 S HN 0.898 nan 8.310 nan 0.000 0.502 113 G N 2.249 111.064 108.800 0.025 0.000 2.313 113 G HA2 0.420 4.373 3.960 -0.012 0.000 0.250 113 G HA3 0.420 4.373 3.960 -0.012 0.000 0.250 113 G C 0.150 175.035 174.900 -0.025 0.000 1.281 113 G CA -0.169 44.932 45.100 0.002 0.000 0.917 113 G HN 0.711 nan 8.290 nan 0.000 0.501 114 T N -0.929 113.603 114.554 -0.037 0.000 2.865 114 T HA 0.720 5.063 4.350 -0.012 0.000 0.294 114 T C 0.515 175.194 174.700 -0.034 0.000 1.119 114 T CA -0.180 61.891 62.100 -0.048 0.000 1.007 114 T CB 1.436 70.259 68.868 -0.075 0.000 1.225 114 T HN 0.799 nan 8.240 nan 0.000 0.515 115 T N -0.355 114.182 114.554 -0.028 0.000 2.748 115 T HA 0.255 4.598 4.350 -0.012 0.000 0.304 115 T C 1.160 175.861 174.700 0.002 0.000 1.041 115 T CA -0.514 61.579 62.100 -0.011 0.000 1.033 115 T CB 0.313 69.180 68.868 -0.002 0.000 0.995 115 T HN 0.683 nan 8.240 nan 0.000 0.536 116 E N 0.783 120.993 120.200 0.015 0.000 2.110 116 E HA -0.136 4.207 4.350 -0.012 0.000 0.193 116 E C 2.483 179.122 176.600 0.064 0.000 0.988 116 E CA 1.273 57.692 56.400 0.032 0.000 0.804 116 E CB -0.566 29.152 29.700 0.029 0.000 0.745 116 E HN 0.834 nan 8.360 nan 0.000 0.458 117 A N 1.859 124.719 122.820 0.067 0.000 1.972 117 A HA -0.149 4.164 4.320 -0.012 0.000 0.219 117 A C 1.692 179.386 177.584 0.182 0.000 1.169 117 A CA 1.215 53.320 52.037 0.113 0.000 0.635 117 A CB -0.172 18.879 19.000 0.085 0.000 0.810 117 A HN 0.098 nan 8.150 nan 0.000 0.446 118 N N -0.499 118.246 118.700 0.074 0.000 2.230 118 N HA 0.241 4.974 4.740 -0.012 0.000 0.202 118 N C 1.363 176.760 175.510 -0.187 0.000 1.119 118 N CA 0.757 53.775 53.050 -0.055 0.000 0.851 118 N CB 0.107 38.539 38.487 -0.092 0.000 0.990 118 N HN 0.426 nan 8.380 nan 0.000 0.497 119 A N 1.198 123.999 122.820 -0.031 0.000 2.019 119 A HA -0.121 4.192 4.320 -0.012 0.000 0.219 119 A C 1.926 179.484 177.584 -0.044 0.000 1.164 119 A CA 0.787 52.801 52.037 -0.038 0.000 0.644 119 A CB -0.901 18.115 19.000 0.027 0.000 0.805 119 A HN 0.630 nan 8.150 nan 0.000 0.449 120 W N 1.385 122.682 121.300 -0.006 0.000 2.392 120 W HA -0.140 4.512 4.660 -0.014 0.000 0.279 120 W C 0.901 177.415 176.519 -0.009 0.000 1.225 120 W CA 1.293 58.633 57.345 -0.008 0.000 1.233 120 W CB -0.498 28.957 29.460 -0.009 0.000 1.122 120 W HN 0.494 nan 8.180 nan 0.000 0.561 121 K N 1.474 121.210 120.400 -1.108 0.000 2.576 121 K HA 0.247 4.560 4.320 -0.012 0.000 0.209 121 K C 1.350 177.651 176.600 -0.498 0.000 1.049 121 K CA 0.601 56.264 56.287 -1.041 0.000 1.140 121 K CB -0.045 31.412 32.500 -1.738 0.000 0.871 121 K HN -0.022 nan 8.250 nan 0.000 0.479 122 S N -0.308 115.209 115.700 -0.305 0.000 2.461 122 S HA -0.031 4.432 4.470 -0.012 0.000 0.228 122 S C 0.485 175.014 174.600 -0.119 0.000 1.005 122 S CA 0.188 58.282 58.200 -0.177 0.000 0.942 122 S CB -0.212 62.922 63.200 -0.109 0.000 0.776 122 S HN 0.238 nan 8.310 nan 0.000 0.514 123 T N 2.549 117.039 114.554 -0.106 0.000 2.847 123 T HA 0.578 4.921 4.350 -0.012 0.000 0.291 123 T C -0.590 174.083 174.700 -0.045 0.000 0.998 123 T CA -0.601 61.465 62.100 -0.057 0.000 0.967 123 T CB 1.391 70.233 68.868 -0.043 0.000 0.954 123 T HN 0.181 nan 8.240 nan 0.000 0.441 124 L N 2.850 124.075 121.223 0.003 0.000 2.375 124 L HA 0.764 5.097 4.340 -0.012 0.000 0.271 124 L C -0.006 176.857 176.870 -0.012 0.000 1.107 124 L CA -0.888 53.974 54.840 0.037 0.000 0.806 124 L CB 1.328 43.484 42.059 0.162 0.000 1.146 124 L HN 0.330 nan 8.230 nan 0.000 0.447 125 V N 1.489 121.257 119.914 -0.244 0.000 2.735 125 V HA 0.978 5.091 4.120 -0.012 0.000 0.310 125 V C -0.146 175.312 176.094 -1.059 0.000 1.061 125 V CA 0.174 62.135 62.300 -0.566 0.000 0.913 125 V CB 1.752 33.381 31.823 -0.323 0.000 1.005 125 V HN 0.868 nan 8.190 nan 0.000 0.428 126 G N 3.951 111.651 108.800 -1.833 0.000 2.634 126 G HA2 0.676 4.629 3.960 -0.012 0.000 0.309 126 G HA3 0.676 4.629 3.960 -0.012 0.000 0.309 126 G C -1.579 172.600 174.900 -1.202 0.000 1.299 126 G CA -0.199 43.965 45.100 -1.560 0.000 0.798 126 G HN 1.524 nan 8.290 nan 0.000 0.490 127 H N -1.326 117.386 119.070 -0.597 0.000 2.947 127 H HA 0.729 5.283 4.556 -0.004 0.000 0.354 127 H C -2.055 173.394 175.328 0.202 0.000 1.085 127 H CA -0.948 55.010 56.048 -0.151 0.000 1.253 127 H CB 2.371 32.071 29.762 -0.104 0.000 1.757 127 H HN 0.269 nan 8.280 nan 0.000 0.523 128 D N 1.845 122.489 120.400 0.407 0.000 2.498 128 D HA 0.334 4.967 4.640 -0.012 0.000 0.247 128 D C -0.652 175.759 176.300 0.185 0.000 1.070 128 D CA -0.435 53.727 54.000 0.271 0.000 0.842 128 D CB 2.451 43.479 40.800 0.379 0.000 1.361 128 D HN 0.597 nan 8.370 nan 0.000 0.484 129 T N 1.570 116.138 114.554 0.023 0.000 2.797 129 T HA 0.615 4.958 4.350 -0.012 0.000 0.279 129 T C -1.165 173.532 174.700 -0.005 0.000 0.991 129 T CA -0.477 61.695 62.100 0.119 0.000 0.979 129 T CB 0.095 69.059 68.868 0.160 0.000 0.943 129 T HN 0.084 nan 8.240 nan 0.000 0.444 130 F N 2.980 123.100 119.950 0.282 0.000 2.469 130 F HA 0.622 5.141 4.527 -0.013 0.000 0.332 130 F C 1.009 177.138 175.800 0.548 0.000 1.103 130 F CA -0.600 57.635 58.000 0.392 0.000 0.979 130 F CB 2.320 41.535 39.000 0.357 0.000 1.137 130 F HN 0.621 nan 8.300 nan 0.000 0.463 131 T N -1.732 113.262 114.554 0.733 0.000 2.887 131 T HA 0.405 4.748 4.350 -0.012 0.000 0.292 131 T C 0.293 175.220 174.700 0.378 0.000 1.087 131 T CA -1.053 61.410 62.100 0.605 0.000 1.009 131 T CB 1.974 71.034 68.868 0.319 0.000 1.203 131 T HN 0.583 nan 8.240 nan 0.000 0.518 132 K N 0.138 120.483 120.400 -0.092 0.000 2.525 132 K HA 0.247 4.560 4.320 -0.012 0.000 0.192 132 K C -0.025 176.621 176.600 0.077 0.000 1.029 132 K CA 0.156 56.280 56.287 -0.272 0.000 1.029 132 K CB 0.098 32.255 32.500 -0.572 0.000 0.814 132 K HN 0.347 nan 8.250 nan 0.000 0.503 133 V N 1.949 121.944 119.914 0.135 0.000 2.435 133 V HA 0.146 4.259 4.120 -0.012 0.000 0.290 133 V C -0.107 176.010 176.094 0.037 0.000 1.030 133 V CA -1.091 61.250 62.300 0.069 0.000 0.881 133 V CB 1.558 33.393 31.823 0.020 0.000 0.983 133 V HN 0.048 nan 8.190 nan 0.000 0.445 134 K N 5.656 125.880 120.400 -0.293 0.000 2.339 134 K HA 0.362 4.675 4.320 -0.012 0.000 0.286 134 K C -2.043 174.442 176.600 -0.192 0.000 1.050 134 K CA -1.028 54.949 56.287 -0.517 0.000 0.956 134 K CB 0.738 32.619 32.500 -1.031 0.000 0.990 134 K HN 0.491 nan 8.250 nan 0.000 0.475 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 135 P CB 0.000 31.709 31.700 0.014 0.000 0.726