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 3ecf_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATEKYHEILK KYFLSFETGD FSQVQFSCNL EFLSPISGNT LKGTEEVIPF DATA SEQUENCE LKGVTTRVAE VNIXSTTVEY PRASGVWQXR TTKGTLYTLH NFFRLDEEGI DATA SEQUENCE VYVWPXFDPK AVXENPDALI QWLTGKDY 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.015 0.000 1.274 2 A CA 0.000 51.984 52.037 -0.089 0.000 0.836 2 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 3 T N 0.857 115.465 114.554 0.090 0.000 2.684 3 T HA -0.011 4.339 4.350 0.001 0.000 0.267 3 T C 2.206 177.035 174.700 0.215 0.000 1.036 3 T CA 3.207 65.422 62.100 0.192 0.000 1.148 3 T CB -0.540 68.430 68.868 0.170 0.000 0.863 3 T HN 0.889 nan 8.240 nan 0.000 0.436 4 E N 1.481 121.772 120.200 0.152 0.000 2.118 4 E HA -0.195 4.155 4.350 0.001 0.000 0.195 4 E C 2.273 178.905 176.600 0.054 0.000 0.992 4 E CA 2.291 58.770 56.400 0.132 0.000 0.804 4 E CB -1.329 28.393 29.700 0.037 0.000 0.741 4 E HN 0.745 nan 8.360 nan 0.000 0.458 5 K N -0.291 120.068 120.400 -0.067 0.000 2.063 5 K HA -0.120 4.201 4.320 0.001 0.000 0.208 5 K C 2.172 178.616 176.600 -0.261 0.000 1.048 5 K CA 1.611 57.775 56.287 -0.206 0.000 0.928 5 K CB -1.142 31.150 32.500 -0.347 0.000 0.713 5 K HN 0.630 nan 8.250 nan 0.000 0.442 6 Y N 0.760 121.009 120.300 -0.085 0.000 2.224 6 Y HA -0.160 4.391 4.550 0.001 0.000 0.289 6 Y C 2.662 178.422 175.900 -0.233 0.000 1.146 6 Y CA 1.315 59.313 58.100 -0.170 0.000 1.182 6 Y CB -0.353 38.004 38.460 -0.172 0.000 0.983 6 Y HN 0.449 nan 8.280 nan 0.000 0.524 7 H N 0.039 119.124 119.070 0.025 0.000 2.319 7 H HA -0.143 4.414 4.556 0.001 0.000 0.299 7 H C 1.930 177.210 175.328 -0.080 0.000 1.092 7 H CA 1.694 57.724 56.048 -0.029 0.000 1.302 7 H CB 0.022 29.784 29.762 -0.001 0.000 1.373 7 H HN 0.344 nan 8.280 nan 0.000 0.497 8 E N 0.674 120.895 120.200 0.034 0.000 2.110 8 E HA -0.094 4.257 4.350 0.001 0.000 0.193 8 E C 2.563 179.099 176.600 -0.108 0.000 0.988 8 E CA 0.293 56.671 56.400 -0.037 0.000 0.804 8 E CB -0.330 29.342 29.700 -0.047 0.000 0.745 8 E HN 0.509 nan 8.360 nan 0.000 0.458 9 I N 0.726 121.202 120.570 -0.156 0.000 2.226 9 I HA -0.269 3.902 4.170 0.001 0.000 0.245 9 I C 2.347 178.281 176.117 -0.305 0.000 1.100 9 I CA 0.886 62.059 61.300 -0.212 0.000 1.374 9 I CB -0.230 37.652 38.000 -0.197 0.000 1.057 9 I HN 0.059 nan 8.210 nan 0.000 0.413 10 L N 0.263 121.244 121.223 -0.403 0.000 2.093 10 L HA -0.197 4.144 4.340 0.001 0.000 0.208 10 L C 2.499 179.000 176.870 -0.615 0.000 1.085 10 L CA 1.416 55.828 54.840 -0.713 0.000 0.755 10 L CB -0.605 40.975 42.059 -0.799 0.000 0.904 10 L HN 0.185 nan 8.230 nan 0.000 0.435 11 K N 0.322 120.567 120.400 -0.258 0.000 2.097 11 K HA -0.152 4.169 4.320 0.001 0.000 0.205 11 K C 2.142 178.715 176.600 -0.045 0.000 1.050 11 K CA 1.152 57.407 56.287 -0.053 0.000 0.938 11 K CB -0.038 32.486 32.500 0.039 0.000 0.718 11 K HN 0.238 nan 8.250 nan 0.000 0.442 12 K N -0.039 120.305 120.400 -0.094 0.000 2.097 12 K HA -0.197 4.124 4.320 0.001 0.000 0.206 12 K C 2.091 178.647 176.600 -0.073 0.000 1.049 12 K CA 1.412 57.650 56.287 -0.082 0.000 0.933 12 K CB -0.233 32.203 32.500 -0.105 0.000 0.717 12 K HN 0.159 nan 8.250 nan 0.000 0.442 13 Y N 0.901 121.059 120.300 -0.237 0.000 2.097 13 Y HA -0.279 4.272 4.550 0.001 0.000 0.282 13 Y C 1.874 177.849 175.900 0.125 0.000 1.152 13 Y CA 1.599 59.637 58.100 -0.105 0.000 1.136 13 Y CB -0.308 38.005 38.460 -0.246 0.000 0.975 13 Y HN -0.100 nan 8.280 nan 0.000 0.498 14 F N 0.031 119.976 119.950 -0.008 0.000 2.102 14 F HA -0.219 4.308 4.527 0.001 0.000 0.298 14 F C 2.292 178.161 175.800 0.116 0.000 1.105 14 F CA 1.297 59.172 58.000 -0.210 0.000 1.239 14 F CB -1.380 37.399 39.000 -0.368 0.000 0.991 14 F HN 0.053 nan 8.300 nan 0.000 0.474 15 L N -0.876 120.482 121.223 0.225 0.000 2.191 15 L HA -0.191 4.150 4.340 0.001 0.000 0.212 15 L C 2.327 179.197 176.870 -0.001 0.000 1.103 15 L CA 0.949 55.869 54.840 0.132 0.000 0.769 15 L CB -0.839 41.259 42.059 0.065 0.000 0.908 15 L HN 0.061 nan 8.230 nan 0.000 0.438 16 S N -0.290 115.290 115.700 -0.200 0.000 2.419 16 S HA -0.132 4.338 4.470 0.001 0.000 0.235 16 S C 1.641 175.825 174.600 -0.693 0.000 1.019 16 S CA 1.181 58.969 58.200 -0.687 0.000 0.982 16 S CB -0.337 62.006 63.200 -1.428 0.000 0.789 16 S HN 0.308 nan 8.310 nan 0.000 0.490 17 F N 1.878 121.693 119.950 -0.225 0.000 2.451 17 F HA -0.016 4.511 4.527 0.001 0.000 0.299 17 F C 2.214 178.056 175.800 0.070 0.000 1.101 17 F CA 0.605 58.646 58.000 0.068 0.000 1.436 17 F CB -0.439 38.775 39.000 0.357 0.000 1.074 17 F HN 0.273 nan 8.300 nan 0.000 0.553 18 E N -0.639 119.662 120.200 0.169 0.000 2.152 18 E HA -0.127 4.223 4.350 0.001 0.000 0.192 18 E C 1.973 178.598 176.600 0.040 0.000 0.983 18 E CA 1.733 58.200 56.400 0.112 0.000 0.818 18 E CB -0.157 29.595 29.700 0.085 0.000 0.758 18 E HN 0.461 nan 8.360 nan 0.000 0.467 19 T N -4.657 109.873 114.554 -0.040 0.000 2.955 19 T HA 0.307 4.657 4.350 0.001 0.000 0.251 19 T C 1.559 176.218 174.700 -0.068 0.000 1.002 19 T CA 0.328 62.396 62.100 -0.053 0.000 0.970 19 T CB 0.964 69.786 68.868 -0.077 0.000 1.091 19 T HN 0.216 nan 8.240 nan 0.000 0.495 20 G N 1.769 110.483 108.800 -0.144 0.000 2.159 20 G HA2 -0.210 3.751 3.960 0.001 0.000 0.256 20 G HA3 -0.210 3.751 3.960 0.001 0.000 0.256 20 G C -0.256 174.621 174.900 -0.038 0.000 0.977 20 G CA 0.142 45.207 45.100 -0.058 0.000 0.652 20 G HN 0.759 nan 8.290 nan 0.000 0.531 21 D N -0.398 119.885 120.400 -0.195 0.000 2.443 21 D HA 0.567 5.208 4.640 0.001 0.000 0.221 21 D C 0.673 176.818 176.300 -0.258 0.000 1.097 21 D CA -0.984 52.950 54.000 -0.109 0.000 0.865 21 D CB -0.141 40.610 40.800 -0.082 0.000 1.034 21 D HN 0.030 nan 8.370 nan 0.000 0.511 22 F N 1.335 121.264 119.950 -0.036 0.000 2.732 22 F HA 0.035 4.562 4.527 0.001 0.000 0.303 22 F C 2.456 178.301 175.800 0.074 0.000 1.110 22 F CA -0.058 57.957 58.000 0.025 0.000 1.355 22 F CB 0.054 39.111 39.000 0.096 0.000 1.081 22 F HN 0.347 nan 8.300 nan 0.000 0.565 23 S N -0.722 115.066 115.700 0.147 0.000 2.419 23 S HA -0.187 4.284 4.470 0.001 0.000 0.233 23 S C 1.697 176.334 174.600 0.062 0.000 1.016 23 S CA 0.866 59.133 58.200 0.111 0.000 0.974 23 S CB -0.223 63.017 63.200 0.066 0.000 0.786 23 S HN 0.334 nan 8.310 nan 0.000 0.492 24 Q N 0.921 120.727 119.800 0.012 0.000 2.451 24 Q HA 0.300 4.641 4.340 0.001 0.000 0.206 24 Q C 0.250 176.213 176.000 -0.061 0.000 0.947 24 Q CA 0.101 55.887 55.803 -0.028 0.000 0.937 24 Q CB -0.204 28.503 28.738 -0.052 0.000 1.025 24 Q HN 0.484 nan 8.270 nan 0.000 0.511 25 V N 2.653 122.528 119.914 -0.065 0.000 2.583 25 V HA 0.051 4.171 4.120 0.001 0.000 0.287 25 V C 0.532 176.443 176.094 -0.305 0.000 1.051 25 V CA -0.349 61.806 62.300 -0.243 0.000 1.010 25 V CB 1.278 32.883 31.823 -0.364 0.000 0.988 25 V HN 0.110 nan 8.190 nan 0.000 0.478 26 Q N 4.047 123.654 119.800 -0.322 0.000 2.389 26 Q HA 0.409 4.749 4.340 0.001 0.000 0.244 26 Q C -1.030 174.829 176.000 -0.235 0.000 1.056 26 Q CA 0.163 55.853 55.803 -0.189 0.000 0.908 26 Q CB 0.681 29.341 28.738 -0.130 0.000 1.273 26 Q HN 0.558 nan 8.270 nan 0.000 0.471 27 F N 0.017 120.010 119.950 0.073 0.000 2.480 27 F HA 0.286 4.814 4.527 0.001 0.000 0.329 27 F C 0.969 176.810 175.800 0.068 0.000 1.091 27 F CA -0.770 57.278 58.000 0.080 0.000 0.972 27 F CB 1.663 40.719 39.000 0.093 0.000 1.150 27 F HN 0.209 nan 8.300 nan 0.000 0.467 28 S N 0.797 116.676 115.700 0.299 0.000 2.592 28 S HA 0.102 4.572 4.470 0.001 0.000 0.271 28 S C 1.363 176.055 174.600 0.154 0.000 1.326 28 S CA -0.628 57.685 58.200 0.188 0.000 1.024 28 S CB 0.487 63.782 63.200 0.159 0.000 0.921 28 S HN 0.920 nan 8.310 nan 0.000 0.527 29 C N 3.179 122.543 119.300 0.107 0.000 2.419 29 C HA 0.097 4.558 4.460 0.001 0.000 0.283 29 C C 1.463 176.490 174.990 0.060 0.000 1.373 29 C CA 0.140 59.201 59.018 0.072 0.000 1.781 29 C CB -1.574 26.200 27.740 0.056 0.000 1.886 29 C HN 0.802 nan 8.230 nan 0.000 0.520 30 N N 0.921 119.666 118.700 0.075 0.000 2.276 30 N HA 0.213 4.954 4.740 0.001 0.000 0.212 30 N C 0.061 175.627 175.510 0.093 0.000 1.127 30 N CA -0.136 52.956 53.050 0.070 0.000 0.834 30 N CB -0.103 38.424 38.487 0.067 0.000 1.014 30 N HN 0.552 nan 8.380 nan 0.000 0.491 31 L N 1.681 122.962 121.223 0.097 0.000 2.578 31 L HA -0.020 4.320 4.340 0.001 0.000 0.279 31 L C 0.142 177.070 176.870 0.098 0.000 1.227 31 L CA 0.734 55.643 54.840 0.114 0.000 0.900 31 L CB 0.213 42.300 42.059 0.047 0.000 1.144 31 L HN 0.092 nan 8.230 nan 0.000 0.496 32 E N 4.302 124.594 120.200 0.154 0.000 2.317 32 E HA 0.406 4.757 4.350 0.001 0.000 0.270 32 E C -1.741 174.876 176.600 0.029 0.000 0.885 32 E CA -0.673 55.807 56.400 0.132 0.000 0.760 32 E CB 2.401 32.234 29.700 0.222 0.000 1.227 32 E HN 0.485 nan 8.360 nan 0.000 0.434 33 F N 2.504 122.344 119.950 -0.183 0.000 2.539 33 F HA 0.380 4.907 4.527 0.001 0.000 0.318 33 F C -1.422 174.210 175.800 -0.280 0.000 1.135 33 F CA -0.800 57.050 58.000 -0.250 0.000 0.915 33 F CB 1.007 39.949 39.000 -0.096 0.000 1.176 33 F HN 0.330 nan 8.300 nan 0.000 0.440 34 L N 6.286 127.112 121.223 -0.662 0.000 2.282 34 L HA 0.376 4.716 4.340 0.001 0.000 0.287 34 L C 0.010 176.711 176.870 -0.281 0.000 1.075 34 L CA -0.106 54.453 54.840 -0.469 0.000 0.839 34 L CB 0.336 41.922 42.059 -0.788 0.000 1.219 34 L HN 0.674 nan 8.230 nan 0.000 0.434 35 S N 5.751 121.451 115.700 -0.001 0.000 2.565 35 S HA 0.359 4.829 4.470 0.001 0.000 0.276 35 S C -1.340 173.306 174.600 0.077 0.000 1.326 35 S CA -1.245 57.027 58.200 0.120 0.000 1.045 35 S CB 1.080 64.180 63.200 -0.166 0.000 0.918 35 S HN 0.571 nan 8.310 nan 0.000 0.505 36 P HA 0.018 nan 4.420 nan 0.000 0.230 36 P C 0.853 178.194 177.300 0.068 0.000 1.158 36 P CA 0.786 63.986 63.100 0.166 0.000 0.769 36 P CB -0.354 31.501 31.700 0.259 0.000 0.807 37 I N -4.911 115.668 120.570 0.016 0.000 3.941 37 I HA 0.409 4.580 4.170 0.001 0.000 0.335 37 I C 0.142 176.222 176.117 -0.061 0.000 1.402 37 I CA -0.362 60.926 61.300 -0.020 0.000 1.112 37 I CB 0.230 38.228 38.000 -0.003 0.000 1.043 37 I HN -0.212 nan 8.210 nan 0.000 0.395 38 S N -0.295 115.362 115.700 -0.071 0.000 2.537 38 S HA 0.592 5.063 4.470 0.001 0.000 0.271 38 S C 0.660 175.217 174.600 -0.072 0.000 1.148 38 S CA -0.058 58.096 58.200 -0.077 0.000 0.868 38 S CB 1.451 64.585 63.200 -0.111 0.000 1.115 38 S HN 0.299 nan 8.310 nan 0.000 0.461 39 G N 2.526 111.288 108.800 -0.064 0.000 2.403 39 G HA2 0.028 3.988 3.960 0.001 0.000 0.216 39 G HA3 0.028 3.988 3.960 0.001 0.000 0.216 39 G C 0.331 175.181 174.900 -0.084 0.000 1.154 39 G CA 0.230 45.288 45.100 -0.070 0.000 0.784 39 G HN 0.659 nan 8.290 nan 0.000 0.538 40 N N 1.386 120.042 118.700 -0.074 0.000 2.514 40 N HA 0.243 4.983 4.740 0.001 0.000 0.277 40 N C 0.432 175.898 175.510 -0.074 0.000 1.126 40 N CA 0.068 53.077 53.050 -0.068 0.000 0.978 40 N CB 1.237 39.690 38.487 -0.056 0.000 1.106 40 N HN 0.264 nan 8.380 nan 0.000 0.461 41 T N -0.608 113.910 114.554 -0.059 0.000 2.926 41 T HA 0.272 4.623 4.350 0.001 0.000 0.307 41 T C 0.719 175.401 174.700 -0.031 0.000 1.059 41 T CA -0.554 61.521 62.100 -0.041 0.000 1.122 41 T CB 0.327 69.198 68.868 0.005 0.000 0.972 41 T HN 0.231 nan 8.240 nan 0.000 0.545 42 L N 1.993 123.209 121.223 -0.012 0.000 2.371 42 L HA 0.408 4.749 4.340 0.001 0.000 0.272 42 L C 0.765 177.630 176.870 -0.009 0.000 1.124 42 L CA -0.477 54.337 54.840 -0.043 0.000 0.816 42 L CB 0.575 42.573 42.059 -0.101 0.000 1.129 42 L HN 0.662 nan 8.230 nan 0.000 0.448 43 K N 2.231 122.612 120.400 -0.031 0.000 2.450 43 K HA 0.602 4.922 4.320 0.001 0.000 0.257 43 K C -0.028 176.549 176.600 -0.039 0.000 0.953 43 K CA -0.435 55.842 56.287 -0.016 0.000 0.844 43 K CB 1.890 34.384 32.500 -0.011 0.000 1.103 43 K HN 0.820 nan 8.250 nan 0.000 0.429 44 G N 1.183 109.960 108.800 -0.038 0.000 2.787 44 G HA2 -0.303 3.658 3.960 0.001 0.000 0.685 44 G HA3 -0.303 3.658 3.960 0.001 0.000 0.685 44 G C 0.791 175.604 174.900 -0.146 0.000 1.437 44 G CA -0.204 44.855 45.100 -0.068 0.000 0.872 44 G HN 0.623 nan 8.290 nan 0.000 0.566 45 T N -1.473 112.968 114.554 -0.189 0.000 2.833 45 T HA -0.115 4.235 4.350 0.001 0.000 0.269 45 T C 2.089 176.673 174.700 -0.194 0.000 1.054 45 T CA 2.047 63.974 62.100 -0.288 0.000 1.135 45 T CB -0.270 68.445 68.868 -0.256 0.000 0.869 45 T HN 1.083 nan 8.240 nan 0.000 0.466 46 E N 2.095 122.223 120.200 -0.120 0.000 2.160 46 E HA -0.241 4.110 4.350 0.001 0.000 0.195 46 E C 1.720 178.261 176.600 -0.099 0.000 0.991 46 E CA 1.553 57.898 56.400 -0.091 0.000 0.810 46 E CB -0.343 29.322 29.700 -0.059 0.000 0.742 46 E HN 0.746 nan 8.360 nan 0.000 0.466 47 E N 0.334 120.467 120.200 -0.112 0.000 2.162 47 E HA 0.030 4.380 4.350 0.001 0.000 0.193 47 E C 2.351 178.861 176.600 -0.150 0.000 0.953 47 E CA 0.565 56.899 56.400 -0.111 0.000 0.849 47 E CB 0.380 30.023 29.700 -0.096 0.000 0.810 47 E HN 0.060 nan 8.360 nan 0.000 0.470 48 V N 2.070 121.861 119.914 -0.205 0.000 2.307 48 V HA -0.222 3.898 4.120 0.001 0.000 0.245 48 V C 2.251 178.143 176.094 -0.337 0.000 1.045 48 V CA 1.142 63.265 62.300 -0.295 0.000 1.024 48 V CB -0.305 31.317 31.823 -0.336 0.000 0.651 48 V HN 0.264 nan 8.190 nan 0.000 0.449 49 I N 0.220 120.575 120.570 -0.359 0.000 2.179 49 I HA -0.104 4.066 4.170 0.001 0.000 0.242 49 I C 0.114 176.042 176.117 -0.316 0.000 1.088 49 I CA 1.649 62.697 61.300 -0.420 0.000 1.357 49 I CB -2.732 35.079 38.000 -0.315 0.000 1.051 49 I HN 0.333 nan 8.210 nan 0.000 0.409 50 P HA -0.214 nan 4.420 nan 0.000 0.216 50 P C 1.982 179.207 177.300 -0.126 0.000 1.150 50 P CA 1.385 64.407 63.100 -0.130 0.000 0.837 50 P CB -0.233 31.419 31.700 -0.080 0.000 0.786 51 F N 0.346 120.137 119.950 -0.265 0.000 2.102 51 F HA -0.146 4.382 4.527 0.001 0.000 0.298 51 F C 1.952 177.583 175.800 -0.280 0.000 1.105 51 F CA 1.480 59.321 58.000 -0.266 0.000 1.239 51 F CB -1.060 37.752 39.000 -0.313 0.000 0.991 51 F HN -0.266 nan 8.300 nan 0.000 0.474 52 L N 0.253 121.119 121.223 -0.595 0.000 2.046 52 L HA -0.220 4.121 4.340 0.001 0.000 0.208 52 L C 2.488 179.075 176.870 -0.472 0.000 1.077 52 L CA 1.603 56.042 54.840 -0.668 0.000 0.747 52 L CB -0.797 40.708 42.059 -0.924 0.000 0.896 52 L HN 0.099 nan 8.230 nan 0.000 0.432 53 K N 0.109 120.290 120.400 -0.364 0.000 2.097 53 K HA -0.114 4.206 4.320 0.001 0.000 0.206 53 K C 2.159 178.667 176.600 -0.154 0.000 1.049 53 K CA 1.270 57.471 56.287 -0.143 0.000 0.933 53 K CB -0.463 31.988 32.500 -0.081 0.000 0.717 53 K HN 0.403 nan 8.250 nan 0.000 0.442 54 G N 1.160 109.823 108.800 -0.227 0.000 2.421 54 G HA2 -0.222 3.738 3.960 0.001 0.000 0.216 54 G HA3 -0.222 3.738 3.960 0.001 0.000 0.216 54 G C 1.590 176.315 174.900 -0.291 0.000 1.171 54 G CA 0.727 45.694 45.100 -0.221 0.000 0.775 54 G HN 0.094 nan 8.290 nan 0.000 0.543 55 V N 1.891 121.541 119.914 -0.439 0.000 2.407 55 V HA -0.202 3.919 4.120 0.001 0.000 0.248 55 V C 3.342 179.333 176.094 -0.171 0.000 1.055 55 V CA 2.406 64.420 62.300 -0.476 0.000 1.049 55 V CB -1.043 30.397 31.823 -0.639 0.000 0.662 55 V HN 0.683 nan 8.190 nan 0.000 0.455 56 T N -1.192 113.347 114.554 -0.026 0.000 2.881 56 T HA -0.225 4.125 4.350 0.001 0.000 0.270 56 T C 1.854 176.600 174.700 0.078 0.000 1.068 56 T CA 1.892 64.063 62.100 0.117 0.000 1.131 56 T CB -0.865 68.058 68.868 0.092 0.000 0.871 56 T HN 0.653 nan 8.240 nan 0.000 0.479 57 T N 0.117 114.671 114.554 -0.001 0.000 2.929 57 T HA -0.019 4.331 4.350 0.001 0.000 0.271 57 T C 1.771 176.499 174.700 0.046 0.000 1.085 57 T CA 0.539 62.647 62.100 0.013 0.000 1.125 57 T CB -0.414 68.441 68.868 -0.023 0.000 0.874 57 T HN 0.514 nan 8.240 nan 0.000 0.494 58 R N 0.444 120.961 120.500 0.028 0.000 2.507 58 R HA 0.430 4.771 4.340 0.001 0.000 0.298 58 R C -0.787 175.762 176.300 0.414 0.000 0.999 58 R CA -0.214 55.962 56.100 0.126 0.000 1.082 58 R CB 0.886 31.035 30.300 -0.253 0.000 1.246 58 R HN 0.271 nan 8.270 nan 0.000 0.553 59 V N 0.626 120.741 119.914 0.334 0.000 2.417 59 V HA 0.420 4.541 4.120 0.001 0.000 0.291 59 V C 0.479 176.707 176.094 0.222 0.000 1.024 59 V CA -0.351 62.163 62.300 0.355 0.000 0.861 59 V CB 1.486 33.550 31.823 0.401 0.000 0.985 59 V HN 0.266 nan 8.190 nan 0.000 0.436 60 A N 4.383 127.306 122.820 0.170 0.000 2.666 60 A HA 0.427 4.747 4.320 0.001 0.000 0.221 60 A C 0.574 178.222 177.584 0.107 0.000 2.097 60 A CA 0.109 52.216 52.037 0.116 0.000 0.835 60 A CB -0.220 18.828 19.000 0.080 0.000 1.409 60 A HN 0.714 nan 8.150 nan 0.000 0.531 61 E N -0.710 119.534 120.200 0.074 0.000 2.313 61 E HA 0.532 4.882 4.350 0.001 0.000 0.272 61 E C -1.221 175.428 176.600 0.081 0.000 1.038 61 E CA -0.108 56.332 56.400 0.065 0.000 0.863 61 E CB 1.791 31.508 29.700 0.029 0.000 1.060 61 E HN 0.172 nan 8.360 nan 0.000 0.402 62 V N 2.733 122.715 119.914 0.112 0.000 2.604 62 V HA 0.440 4.561 4.120 0.001 0.000 0.305 62 V C -0.853 175.317 176.094 0.128 0.000 1.043 62 V CA -0.894 61.500 62.300 0.156 0.000 0.888 62 V CB 1.881 33.879 31.823 0.292 0.000 0.995 62 V HN 0.627 nan 8.190 nan 0.000 0.429 63 N N 3.823 122.588 118.700 0.108 0.000 2.461 63 N HA 0.571 5.311 4.740 0.001 0.000 0.284 63 N C -0.909 174.671 175.510 0.116 0.000 1.049 63 N CA -0.435 52.668 53.050 0.088 0.000 0.889 63 N CB 1.169 39.673 38.487 0.029 0.000 1.365 63 N HN 0.588 nan 8.380 nan 0.000 0.499 67 T N -0.921 113.794 114.554 0.269 0.000 2.912 67 T HA 0.825 5.175 4.350 0.001 0.000 0.299 67 T C -0.926 173.981 174.700 0.345 0.000 1.052 67 T CA -0.653 61.643 62.100 0.327 0.000 0.996 67 T CB 1.829 70.901 68.868 0.340 0.000 1.070 67 T HN 0.830 nan 8.240 nan 0.000 0.465 68 T N 1.885 116.582 114.554 0.239 0.000 2.921 68 T HA 0.634 4.985 4.350 0.001 0.000 0.297 68 T C -0.955 173.757 174.700 0.020 0.000 1.013 68 T CA -0.625 61.597 62.100 0.203 0.000 0.990 68 T CB 1.560 70.539 68.868 0.185 0.000 1.023 68 T HN 0.719 nan 8.240 nan 0.000 0.447 69 V N 2.865 122.752 119.914 -0.044 0.000 2.577 69 V HA 0.575 4.695 4.120 0.001 0.000 0.303 69 V C -0.288 175.793 176.094 -0.022 0.000 1.042 69 V CA -0.702 61.510 62.300 -0.146 0.000 0.872 69 V CB 1.878 33.483 31.823 -0.364 0.000 0.998 69 V HN 0.952 nan 8.190 nan 0.000 0.423 70 E N 3.794 123.974 120.200 -0.034 0.000 2.731 70 E HA 0.265 4.616 4.350 0.001 0.000 0.248 70 E C -1.247 175.339 176.600 -0.025 0.000 1.084 70 E CA -0.651 55.753 56.400 0.008 0.000 0.776 70 E CB 0.850 30.564 29.700 0.023 0.000 1.404 70 E HN 0.688 nan 8.360 nan 0.000 0.395 71 Y N 4.844 125.060 120.300 -0.140 0.000 2.895 71 Y HA -0.016 4.535 4.550 0.001 0.000 0.334 71 Y C -1.314 174.508 175.900 -0.131 0.000 1.261 71 Y CA -0.321 57.651 58.100 -0.214 0.000 1.560 71 Y CB 0.857 39.184 38.460 -0.223 0.000 1.253 71 Y HN 0.451 nan 8.280 nan 0.000 0.582 72 P HA 0.132 nan 4.420 nan 0.000 0.257 72 P C -0.663 176.303 177.300 -0.557 0.000 1.325 72 P CA 0.359 62.784 63.100 -1.125 0.000 0.850 72 P CB 0.339 31.454 31.700 -0.975 0.000 1.324 73 R N 0.371 120.671 120.500 -0.332 0.000 2.536 73 R HA 0.762 5.102 4.340 0.001 0.000 0.279 73 R C -0.178 175.977 176.300 -0.241 0.000 1.001 73 R CA -0.461 55.484 56.100 -0.258 0.000 1.027 73 R CB 1.606 31.857 30.300 -0.081 0.000 1.096 73 R HN 0.029 nan 8.270 nan 0.000 0.502 74 A N 0.534 123.197 122.820 -0.261 0.000 2.599 74 A HA 0.691 5.011 4.320 0.001 0.000 0.290 74 A C -1.308 176.274 177.584 -0.003 0.000 1.101 74 A CA -0.691 51.266 52.037 -0.134 0.000 0.674 74 A CB 1.857 20.727 19.000 -0.218 0.000 1.277 74 A HN 0.720 nan 8.150 nan 0.000 0.419 75 S N -0.993 114.796 115.700 0.148 0.000 2.596 75 S HA 0.911 5.382 4.470 0.001 0.000 0.270 75 S C -0.411 174.440 174.600 0.418 0.000 1.155 75 S CA -0.208 58.153 58.200 0.268 0.000 0.827 75 S CB 1.436 64.724 63.200 0.146 0.000 1.130 75 S HN 2.366 nan 8.310 nan 0.000 0.467 76 G N 0.070 109.209 108.800 0.566 0.000 2.746 76 G HA2 0.579 4.540 3.960 0.001 0.000 0.297 76 G HA3 0.579 4.540 3.960 0.001 0.000 0.297 76 G C -1.749 173.491 174.900 0.567 0.000 1.426 76 G CA -0.659 44.821 45.100 0.633 0.000 0.989 76 G HN 0.944 nan 8.290 nan 0.000 0.520 77 V N 3.423 123.547 119.914 0.350 0.000 2.398 77 V HA 0.814 4.934 4.120 0.001 0.000 0.286 77 V C -0.340 175.853 176.094 0.166 0.000 1.026 77 V CA -0.419 62.004 62.300 0.203 0.000 0.868 77 V CB 0.762 32.593 31.823 0.014 0.000 0.982 77 V HN 0.846 nan 8.190 nan 0.000 0.443 78 W N 4.032 125.164 121.300 -0.280 0.000 3.005 78 W HA 0.744 5.404 4.660 0.000 0.000 0.343 78 W C -1.614 174.746 176.519 -0.266 0.000 1.243 78 W CA -1.161 55.954 57.345 -0.384 0.000 1.186 78 W CB 1.403 30.333 29.460 -0.882 0.000 1.453 78 W HN 0.507 nan 8.180 nan 0.000 0.575 82 T N 0.022 114.469 114.554 -0.178 0.000 2.802 82 T HA 0.044 4.395 4.350 0.001 0.000 0.305 82 T C 1.515 176.282 174.700 0.113 0.000 1.053 82 T CA 0.332 62.417 62.100 -0.025 0.000 1.058 82 T CB 1.172 69.962 68.868 -0.130 0.000 0.988 82 T HN 0.693 nan 8.240 nan 0.000 0.539 83 T N -1.479 113.239 114.554 0.275 0.000 3.051 83 T HA 0.006 4.356 4.350 0.001 0.000 0.269 83 T C 1.352 176.138 174.700 0.143 0.000 1.127 83 T CA 0.614 62.848 62.100 0.222 0.000 1.107 83 T CB -0.324 68.715 68.868 0.284 0.000 0.898 83 T HN 0.735 nan 8.240 nan 0.000 0.517 84 K N 0.489 120.959 120.400 0.116 0.000 2.393 84 K HA 0.355 4.675 4.320 0.001 0.000 0.193 84 K C 1.556 178.130 176.600 -0.043 0.000 1.026 84 K CA 0.395 56.675 56.287 -0.012 0.000 1.064 84 K CB 0.304 32.751 32.500 -0.090 0.000 0.833 84 K HN 0.498 nan 8.250 nan 0.000 0.521 85 G N 1.248 110.018 108.800 -0.050 0.000 2.184 85 G HA2 -0.190 3.770 3.960 0.001 0.000 0.206 85 G HA3 -0.190 3.770 3.960 0.001 0.000 0.206 85 G C 0.108 174.912 174.900 -0.159 0.000 0.995 85 G CA -0.287 44.761 45.100 -0.086 0.000 0.651 85 G HN 0.213 nan 8.290 nan 0.000 0.511 86 T N 1.459 115.869 114.554 -0.240 0.000 2.794 86 T HA 0.515 4.865 4.350 0.001 0.000 0.296 86 T C -0.001 174.379 174.700 -0.532 0.000 0.949 86 T CA -0.072 61.782 62.100 -0.411 0.000 1.101 86 T CB 1.809 70.343 68.868 -0.558 0.000 0.905 86 T HN 0.438 nan 8.240 nan 0.000 0.516 87 L N 5.522 126.477 121.223 -0.447 0.000 2.260 87 L HA 0.412 4.753 4.340 0.001 0.000 0.289 87 L C -1.254 175.341 176.870 -0.458 0.000 1.057 87 L CA -0.407 54.204 54.840 -0.381 0.000 0.811 87 L CB -0.166 41.759 42.059 -0.223 0.000 1.184 87 L HN 0.521 nan 8.230 nan 0.000 0.429 88 Y N 2.793 122.931 120.300 -0.270 0.000 2.323 88 Y HA 0.520 5.070 4.550 0.001 0.000 0.331 88 Y C 0.598 176.338 175.900 -0.266 0.000 1.092 88 Y CA -0.633 57.338 58.100 -0.214 0.000 1.150 88 Y CB 1.603 39.930 38.460 -0.221 0.000 1.200 88 Y HN 0.490 nan 8.280 nan 0.000 0.472 89 T N 5.374 119.918 114.554 -0.017 0.000 2.779 89 T HA 0.649 4.999 4.350 0.001 0.000 0.280 89 T C -0.756 173.810 174.700 -0.225 0.000 0.987 89 T CA -0.577 61.431 62.100 -0.154 0.000 0.966 89 T CB 0.473 69.292 68.868 -0.083 0.000 0.933 89 T HN 0.236 nan 8.240 nan 0.000 0.442 90 L N 2.169 123.144 121.223 -0.414 0.000 2.341 90 L HA 0.492 4.833 4.340 0.001 0.000 0.267 90 L C 0.009 176.861 176.870 -0.031 0.000 1.009 90 L CA -0.740 53.839 54.840 -0.435 0.000 0.819 90 L CB 1.698 43.300 42.059 -0.762 0.000 1.323 90 L HN 0.694 nan 8.230 nan 0.000 0.425 91 H N 1.769 120.786 119.070 -0.089 0.000 2.866 91 H HA 0.412 4.969 4.556 0.001 0.000 0.287 91 H C -1.004 174.328 175.328 0.006 0.000 1.106 91 H CA -0.812 55.250 56.048 0.024 0.000 1.396 91 H CB 0.759 30.514 29.762 -0.011 0.000 1.469 91 H HN 0.595 nan 8.280 nan 0.000 0.500 92 N N 3.474 122.273 118.700 0.167 0.000 2.499 92 N HA 0.088 4.828 4.740 0.001 0.000 0.281 92 N C -0.959 174.360 175.510 -0.317 0.000 1.098 92 N CA -0.186 52.787 53.050 -0.128 0.000 0.979 92 N CB 0.763 39.136 38.487 -0.191 0.000 1.121 92 N HN 0.393 nan 8.380 nan 0.000 0.466 93 F N 3.134 122.775 119.950 -0.515 0.000 2.404 93 F HA 0.600 5.128 4.527 0.001 0.000 0.339 93 F C -1.162 174.433 175.800 -0.342 0.000 1.105 93 F CA -0.687 57.113 58.000 -0.333 0.000 1.087 93 F CB 0.368 39.207 39.000 -0.268 0.000 1.143 93 F HN 0.307 nan 8.300 nan 0.000 0.491 94 F N 4.421 123.843 119.950 -0.879 0.000 2.588 94 F HA 0.648 5.176 4.527 0.001 0.000 0.314 94 F C -0.308 175.019 175.800 -0.787 0.000 1.069 94 F CA -0.972 56.661 58.000 -0.610 0.000 0.931 94 F CB 2.013 40.772 39.000 -0.402 0.000 1.260 94 F HN 0.298 nan 8.300 nan 0.000 0.465 95 R N 1.835 122.263 120.500 -0.121 0.000 2.711 95 R HA 0.819 5.159 4.340 0.001 0.000 0.284 95 R C -1.528 174.703 176.300 -0.115 0.000 0.968 95 R CA -1.033 54.971 56.100 -0.159 0.000 0.924 95 R CB 2.387 32.651 30.300 -0.061 0.000 1.162 95 R HN 0.556 nan 8.270 nan 0.000 0.465 96 L N 1.316 122.379 121.223 -0.267 0.000 2.341 96 L HA 0.510 4.851 4.340 0.001 0.000 0.267 96 L C -0.576 176.179 176.870 -0.193 0.000 1.009 96 L CA -0.854 53.839 54.840 -0.244 0.000 0.819 96 L CB 1.989 43.740 42.059 -0.513 0.000 1.323 96 L HN 0.751 nan 8.230 nan 0.000 0.425 97 D N -0.264 120.176 120.400 0.066 0.000 2.781 97 D HA 0.318 4.958 4.640 0.001 0.000 0.295 97 D C 0.615 177.124 176.300 0.348 0.000 1.143 97 D CA 0.025 54.136 54.000 0.185 0.000 1.076 97 D CB 0.639 41.502 40.800 0.106 0.000 1.444 97 D HN 0.418 nan 8.370 nan 0.000 0.567 98 E N -0.536 119.827 120.200 0.272 0.000 2.265 98 E HA -0.137 4.213 4.350 0.001 0.000 0.196 98 E C 1.350 178.039 176.600 0.148 0.000 0.996 98 E CA 1.490 58.012 56.400 0.204 0.000 0.832 98 E CB -0.883 28.890 29.700 0.120 0.000 0.756 98 E HN 0.621 nan 8.360 nan 0.000 0.491 99 E N -1.455 118.832 120.200 0.146 0.000 2.474 99 E HA 0.390 4.741 4.350 0.001 0.000 0.195 99 E C 1.095 177.763 176.600 0.113 0.000 1.039 99 E CA 0.057 56.522 56.400 0.108 0.000 0.881 99 E CB 0.687 30.450 29.700 0.104 0.000 0.970 99 E HN 0.531 nan 8.360 nan 0.000 0.486 100 G N 1.585 110.494 108.800 0.181 0.000 2.456 100 G HA2 -0.198 3.763 3.960 0.001 0.000 0.204 100 G HA3 -0.198 3.763 3.960 0.001 0.000 0.204 100 G C -0.616 174.366 174.900 0.137 0.000 1.193 100 G CA -0.771 44.425 45.100 0.159 0.000 1.220 100 G HN 0.087 nan 8.290 nan 0.000 0.565 101 I N 1.412 122.012 120.570 0.050 0.000 2.416 101 I HA 0.409 4.580 4.170 0.001 0.000 0.288 101 I C 1.250 177.499 176.117 0.221 0.000 1.051 101 I CA 0.062 61.407 61.300 0.074 0.000 1.375 101 I CB 1.620 39.612 38.000 -0.014 0.000 1.407 101 I HN 0.368 nan 8.210 nan 0.000 0.516 102 V N 7.573 127.594 119.914 0.179 0.000 3.604 102 V HA 0.208 4.328 4.120 0.001 0.000 0.277 102 V C -0.821 175.437 176.094 0.274 0.000 1.399 102 V CA 0.210 62.629 62.300 0.199 0.000 1.034 102 V CB 0.338 32.239 31.823 0.130 0.000 0.824 102 V HN 0.676 nan 8.190 nan 0.000 0.439 103 Y N -0.731 119.629 120.300 0.101 0.000 2.482 103 Y HA 0.639 5.189 4.550 0.001 0.000 0.334 103 Y C -1.170 174.782 175.900 0.087 0.000 1.091 103 Y CA -1.007 57.150 58.100 0.094 0.000 1.027 103 Y CB 2.167 40.681 38.460 0.089 0.000 1.306 103 Y HN -0.214 nan 8.280 nan 0.000 0.446 104 V N 4.812 124.474 119.914 -0.420 0.000 2.638 104 V HA 0.358 4.479 4.120 0.001 0.000 0.306 104 V C -1.705 173.936 176.094 -0.755 0.000 1.052 104 V CA -0.834 61.179 62.300 -0.478 0.000 0.885 104 V CB 2.115 33.812 31.823 -0.210 0.000 0.999 104 V HN 0.738 nan 8.190 nan 0.000 0.424 105 W N 9.340 130.250 121.300 -0.650 0.000 2.563 105 W HA 0.641 5.302 4.660 0.001 0.000 0.301 105 W C -2.986 173.365 176.519 -0.280 0.000 1.006 105 W CA -2.617 54.455 57.345 -0.455 0.000 1.382 105 W CB 1.672 31.073 29.460 -0.098 0.000 1.262 105 W HN 0.395 nan 8.180 nan 0.000 0.403 109 D N 4.424 124.939 120.400 0.192 0.000 2.455 109 D HA 0.196 4.837 4.640 0.001 0.000 0.241 109 D C -1.411 174.989 176.300 0.168 0.000 1.138 109 D CA -1.019 53.059 54.000 0.129 0.000 0.877 109 D CB 1.179 42.022 40.800 0.070 0.000 1.187 109 D HN 0.185 nan 8.370 nan 0.000 0.451 110 P HA -0.076 nan 4.420 nan 0.000 0.231 110 P C 0.718 178.061 177.300 0.071 0.000 1.168 110 P CA 0.709 63.863 63.100 0.090 0.000 0.779 110 P CB 0.311 32.047 31.700 0.060 0.000 0.844 111 K N 0.583 121.019 120.400 0.059 0.000 2.009 111 K HA -0.104 4.216 4.320 0.001 0.000 0.210 111 K C 2.289 178.908 176.600 0.032 0.000 1.049 111 K CA 1.791 58.097 56.287 0.032 0.000 0.929 111 K CB -0.729 31.778 32.500 0.011 0.000 0.714 111 K HN 0.041 nan 8.250 nan 0.000 0.440 112 A N 1.453 124.303 122.820 0.050 0.000 1.972 112 A HA -0.042 4.279 4.320 0.001 0.000 0.219 112 A C 1.452 179.110 177.584 0.123 0.000 1.169 112 A CA 0.836 52.892 52.037 0.031 0.000 0.635 112 A CB -0.428 18.543 19.000 -0.048 0.000 0.810 112 A HN 0.055 nan 8.150 nan 0.000 0.446 116 N N 0.663 119.375 118.700 0.021 0.000 2.824 116 N HA 0.180 4.920 4.740 0.001 0.000 0.224 116 N C -2.604 172.940 175.510 0.056 0.000 1.418 116 N CA -1.248 51.820 53.050 0.030 0.000 0.743 116 N CB 1.222 39.719 38.487 0.018 0.000 1.395 116 N HN -0.141 nan 8.380 nan 0.000 0.548 117 P HA -0.046 nan 4.420 nan 0.000 0.216 117 P C 0.648 177.976 177.300 0.048 0.000 1.150 117 P CA 1.072 64.193 63.100 0.035 0.000 0.837 117 P CB 0.531 32.242 31.700 0.019 0.000 0.786 118 D N -0.391 120.041 120.400 0.053 0.000 2.117 118 D HA -0.126 4.514 4.640 0.001 0.000 0.197 118 D C 2.050 178.416 176.300 0.110 0.000 0.987 118 D CA 1.584 55.624 54.000 0.067 0.000 0.829 118 D CB -0.944 39.888 40.800 0.054 0.000 0.961 118 D HN 0.065 nan 8.370 nan 0.000 0.460 119 A N 0.830 123.724 122.820 0.124 0.000 1.948 119 A HA -0.187 4.134 4.320 0.001 0.000 0.220 119 A C 2.141 179.906 177.584 0.302 0.000 1.177 119 A CA 1.234 53.389 52.037 0.198 0.000 0.636 119 A CB -0.746 18.349 19.000 0.157 0.000 0.815 119 A HN 0.255 nan 8.150 nan 0.000 0.449 120 L N -0.641 120.720 121.223 0.230 0.000 1.994 120 L HA -0.118 4.222 4.340 0.001 0.000 0.208 120 L C 2.217 179.191 176.870 0.173 0.000 1.071 120 L CA 2.216 57.147 54.840 0.152 0.000 0.745 120 L CB -0.593 41.397 42.059 -0.115 0.000 0.892 120 L HN 0.369 nan 8.230 nan 0.000 0.431 121 I N -0.404 120.231 120.570 0.108 0.000 2.286 121 I HA -0.307 3.863 4.170 0.001 0.000 0.248 121 I C 2.447 178.653 176.117 0.147 0.000 1.115 121 I CA 1.553 62.911 61.300 0.096 0.000 1.392 121 I CB -0.427 37.609 38.000 0.061 0.000 1.065 121 I HN 0.472 nan 8.210 nan 0.000 0.418 122 Q N -1.199 118.727 119.800 0.210 0.000 2.084 122 Q HA -0.273 4.067 4.340 0.001 0.000 0.202 122 Q C 2.041 178.259 176.000 0.363 0.000 0.978 122 Q CA 2.257 58.229 55.803 0.282 0.000 0.844 122 Q CB -0.513 28.413 28.738 0.313 0.000 0.898 122 Q HN 0.731 nan 8.270 nan 0.000 0.426 123 W N 1.019 122.449 121.300 0.216 0.000 2.409 123 W HA -0.086 4.575 4.660 0.001 0.000 0.299 123 W C 1.412 177.898 176.519 -0.054 0.000 1.203 123 W CA 0.977 58.346 57.345 0.039 0.000 1.298 123 W CB -0.167 29.427 29.460 0.223 0.000 1.127 123 W HN 0.004 nan 8.180 nan 0.000 0.528 124 L N 0.246 121.433 121.223 -0.060 0.000 1.994 124 L HA -0.219 4.121 4.340 0.001 0.000 0.208 124 L C 2.782 179.577 176.870 -0.125 0.000 1.071 124 L CA 2.238 56.948 54.840 -0.217 0.000 0.745 124 L CB -1.429 40.645 42.059 0.026 0.000 0.892 124 L HN 0.144 nan 8.230 nan 0.000 0.431 125 T N -4.038 110.503 114.554 -0.021 0.000 2.978 125 T HA 0.123 4.473 4.350 0.001 0.000 0.262 125 T C 1.591 176.271 174.700 -0.033 0.000 1.063 125 T CA 0.694 62.800 62.100 0.010 0.000 1.140 125 T CB 0.248 69.141 68.868 0.042 0.000 0.886 125 T HN 0.491 nan 8.240 nan 0.000 0.470 126 G N 1.031 109.799 108.800 -0.054 0.000 2.179 126 G HA2 -0.067 3.893 3.960 0.001 0.000 0.260 126 G HA3 -0.067 3.893 3.960 0.001 0.000 0.260 126 G C 0.243 175.194 174.900 0.085 0.000 0.977 126 G CA 0.494 45.570 45.100 -0.041 0.000 0.641 126 G HN 1.102 nan 8.290 nan 0.000 0.533 127 K N 0.883 121.336 120.400 0.088 0.000 2.276 127 K HA 0.569 4.889 4.320 0.001 0.000 0.285 127 K C 0.943 177.618 176.600 0.125 0.000 1.062 127 K CA 0.362 56.703 56.287 0.089 0.000 0.918 127 K CB 0.000 32.537 32.500 0.062 0.000 1.055 127 K HN 0.742 nan 8.250 nan 0.000 0.477 128 D N -0.575 119.895 120.400 0.118 0.000 2.945 128 D HA -0.177 4.463 4.640 0.001 0.000 0.225 128 D C -0.097 176.296 176.300 0.155 0.000 1.158 128 D CA 1.233 55.299 54.000 0.110 0.000 0.805 128 D CB -1.796 39.052 40.800 0.080 0.000 1.098 128 D HN 0.795 nan 8.370 nan 0.000 0.426 129 Y N 0.000 120.339 120.300 0.065 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 129 Y CA 0.000 58.152 58.100 0.087 0.000 1.940 129 Y CB 0.000 38.524 38.460 0.106 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758