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_B 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 0.000 177.615 177.584 0.052 0.000 1.274 2 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 2 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 3 T N 0.689 115.312 114.554 0.116 0.000 2.708 3 T HA 0.026 4.377 4.350 0.002 0.000 0.266 3 T C 2.215 177.063 174.700 0.247 0.000 1.037 3 T CA 2.926 65.151 62.100 0.207 0.000 1.146 3 T CB -0.429 68.541 68.868 0.170 0.000 0.865 3 T HN 0.861 nan 8.240 nan 0.000 0.435 4 E N 1.543 121.838 120.200 0.157 0.000 2.085 4 E HA -0.192 4.160 4.350 0.002 0.000 0.194 4 E C 2.283 178.922 176.600 0.064 0.000 0.994 4 E CA 2.258 58.731 56.400 0.122 0.000 0.801 4 E CB -1.326 28.390 29.700 0.026 0.000 0.743 4 E HN 0.732 nan 8.360 nan 0.000 0.453 5 K N -0.335 120.039 120.400 -0.043 0.000 2.063 5 K HA -0.115 4.206 4.320 0.002 0.000 0.208 5 K C 2.158 178.613 176.600 -0.241 0.000 1.048 5 K CA 1.608 57.784 56.287 -0.185 0.000 0.928 5 K CB -1.095 31.214 32.500 -0.318 0.000 0.713 5 K HN 0.637 nan 8.250 nan 0.000 0.442 6 Y N 0.665 120.931 120.300 -0.056 0.000 2.242 6 Y HA -0.130 4.421 4.550 0.002 0.000 0.291 6 Y C 2.636 178.418 175.900 -0.197 0.000 1.137 6 Y CA 1.275 59.297 58.100 -0.130 0.000 1.181 6 Y CB -0.192 38.201 38.460 -0.112 0.000 0.989 6 Y HN 0.456 nan 8.280 nan 0.000 0.527 7 H N -0.511 118.571 119.070 0.019 0.000 2.353 7 H HA -0.131 4.426 4.556 0.002 0.000 0.300 7 H C 2.188 177.462 175.328 -0.092 0.000 1.090 7 H CA 1.724 57.749 56.048 -0.039 0.000 1.327 7 H CB -0.130 29.628 29.762 -0.006 0.000 1.383 7 H HN 0.326 nan 8.280 nan 0.000 0.508 8 E N 0.646 120.865 120.200 0.031 0.000 2.077 8 E HA -0.119 4.232 4.350 0.002 0.000 0.193 8 E C 2.547 179.077 176.600 -0.116 0.000 0.989 8 E CA 0.770 57.144 56.400 -0.043 0.000 0.800 8 E CB -0.467 29.197 29.700 -0.059 0.000 0.746 8 E HN 0.498 nan 8.360 nan 0.000 0.452 9 I N 0.365 120.837 120.570 -0.164 0.000 2.208 9 I HA -0.257 3.914 4.170 0.002 0.000 0.245 9 I C 2.499 178.424 176.117 -0.319 0.000 1.097 9 I CA 1.351 62.517 61.300 -0.223 0.000 1.363 9 I CB -0.339 37.535 38.000 -0.210 0.000 1.051 9 I HN 0.191 nan 8.210 nan 0.000 0.413 10 L N 0.246 121.212 121.223 -0.427 0.000 2.056 10 L HA -0.207 4.134 4.340 0.002 0.000 0.207 10 L C 2.514 178.993 176.870 -0.651 0.000 1.078 10 L CA 1.478 55.861 54.840 -0.763 0.000 0.749 10 L CB -0.658 40.896 42.059 -0.841 0.000 0.901 10 L HN 0.196 nan 8.230 nan 0.000 0.433 11 K N 0.439 120.673 120.400 -0.276 0.000 2.097 11 K HA -0.167 4.154 4.320 0.002 0.000 0.206 11 K C 2.129 178.696 176.600 -0.056 0.000 1.049 11 K CA 1.262 57.513 56.287 -0.061 0.000 0.933 11 K CB -0.056 32.462 32.500 0.031 0.000 0.717 11 K HN 0.253 nan 8.250 nan 0.000 0.442 12 K N -0.157 120.177 120.400 -0.110 0.000 2.148 12 K HA -0.177 4.144 4.320 0.002 0.000 0.204 12 K C 2.030 178.570 176.600 -0.099 0.000 1.050 12 K CA 1.242 57.470 56.287 -0.099 0.000 0.942 12 K CB -0.191 32.236 32.500 -0.122 0.000 0.724 12 K HN 0.156 nan 8.250 nan 0.000 0.446 13 Y N 0.808 120.955 120.300 -0.256 0.000 2.114 13 Y HA -0.274 4.277 4.550 0.002 0.000 0.284 13 Y C 1.809 177.777 175.900 0.114 0.000 1.143 13 Y CA 1.591 59.621 58.100 -0.116 0.000 1.135 13 Y CB -0.251 38.054 38.460 -0.258 0.000 0.980 13 Y HN -0.107 nan 8.280 nan 0.000 0.499 14 F N 0.090 120.061 119.950 0.036 0.000 2.102 14 F HA -0.218 4.310 4.527 0.002 0.000 0.298 14 F C 2.262 178.169 175.800 0.178 0.000 1.105 14 F CA 1.274 59.216 58.000 -0.098 0.000 1.239 14 F CB -1.369 37.462 39.000 -0.282 0.000 0.991 14 F HN 0.060 nan 8.300 nan 0.000 0.474 15 L N -0.855 120.511 121.223 0.238 0.000 2.265 15 L HA -0.178 4.163 4.340 0.002 0.000 0.215 15 L C 2.282 179.145 176.870 -0.012 0.000 1.117 15 L CA 0.880 55.800 54.840 0.133 0.000 0.782 15 L CB -0.816 41.279 42.059 0.060 0.000 0.914 15 L HN 0.055 nan 8.230 nan 0.000 0.441 16 S N -0.286 115.277 115.700 -0.227 0.000 2.442 16 S HA -0.113 4.358 4.470 0.002 0.000 0.236 16 S C 1.613 175.786 174.600 -0.711 0.000 1.007 16 S CA 1.145 58.903 58.200 -0.738 0.000 0.965 16 S CB -0.317 61.927 63.200 -1.593 0.000 0.773 16 S HN 0.318 nan 8.310 nan 0.000 0.504 17 F N 1.887 121.726 119.950 -0.185 0.000 2.502 17 F HA 0.029 4.557 4.527 0.003 0.000 0.298 17 F C 2.212 178.060 175.800 0.080 0.000 1.111 17 F CA 0.485 58.536 58.000 0.084 0.000 1.445 17 F CB -0.403 38.812 39.000 0.358 0.000 1.081 17 F HN 0.257 nan 8.300 nan 0.000 0.558 18 E N -0.493 119.811 120.200 0.174 0.000 2.107 18 E HA -0.135 4.216 4.350 0.002 0.000 0.191 18 E C 2.085 178.711 176.600 0.043 0.000 0.982 18 E CA 1.802 58.270 56.400 0.113 0.000 0.809 18 E CB -0.172 29.579 29.700 0.085 0.000 0.756 18 E HN 0.457 nan 8.360 nan 0.000 0.459 19 T N -4.400 110.132 114.554 -0.036 0.000 2.999 19 T HA 0.296 4.647 4.350 0.002 0.000 0.247 19 T C 1.587 176.246 174.700 -0.068 0.000 1.012 19 T CA 0.440 62.509 62.100 -0.053 0.000 1.048 19 T CB 0.903 69.722 68.868 -0.082 0.000 1.020 19 T HN 0.236 nan 8.240 nan 0.000 0.478 20 G N 1.704 110.413 108.800 -0.152 0.000 2.157 20 G HA2 -0.191 3.770 3.960 0.002 0.000 0.248 20 G HA3 -0.191 3.770 3.960 0.002 0.000 0.248 20 G C -0.286 174.577 174.900 -0.063 0.000 0.979 20 G CA 0.098 45.153 45.100 -0.074 0.000 0.650 20 G HN 0.793 nan 8.290 nan 0.000 0.529 21 D N -0.387 119.879 120.400 -0.224 0.000 2.412 21 D HA 0.576 5.217 4.640 0.002 0.000 0.224 21 D C 0.634 176.746 176.300 -0.313 0.000 1.093 21 D CA -0.969 52.950 54.000 -0.136 0.000 0.850 21 D CB -0.039 40.701 40.800 -0.100 0.000 1.046 21 D HN 0.023 nan 8.370 nan 0.000 0.507 22 F N 1.476 121.394 119.950 -0.053 0.000 2.693 22 F HA 0.050 4.577 4.527 0.001 0.000 0.303 22 F C 2.418 178.246 175.800 0.047 0.000 1.097 22 F CA -0.092 57.908 58.000 0.000 0.000 1.330 22 F CB 0.110 39.152 39.000 0.070 0.000 1.067 22 F HN 0.363 nan 8.300 nan 0.000 0.565 23 S N -0.758 115.013 115.700 0.118 0.000 2.447 23 S HA -0.169 4.302 4.470 0.002 0.000 0.233 23 S C 1.669 176.290 174.600 0.035 0.000 1.006 23 S CA 0.802 59.054 58.200 0.086 0.000 0.957 23 S CB -0.196 63.032 63.200 0.048 0.000 0.773 23 S HN 0.315 nan 8.310 nan 0.000 0.507 24 Q N 0.963 120.754 119.800 -0.016 0.000 2.403 24 Q HA 0.314 4.655 4.340 0.002 0.000 0.203 24 Q C 0.167 176.113 176.000 -0.090 0.000 0.932 24 Q CA 0.095 55.867 55.803 -0.052 0.000 0.945 24 Q CB -0.183 28.512 28.738 -0.071 0.000 1.045 24 Q HN 0.483 nan 8.270 nan 0.000 0.511 25 V N 2.792 122.642 119.914 -0.107 0.000 2.498 25 V HA 0.083 4.204 4.120 0.002 0.000 0.279 25 V C 0.420 176.314 176.094 -0.332 0.000 1.048 25 V CA -0.524 61.606 62.300 -0.284 0.000 0.967 25 V CB 1.359 32.899 31.823 -0.470 0.000 0.988 25 V HN 0.100 nan 8.190 nan 0.000 0.473 26 Q N 4.268 123.877 119.800 -0.318 0.000 2.344 26 Q HA 0.411 4.752 4.340 0.002 0.000 0.253 26 Q C -1.043 174.831 176.000 -0.210 0.000 1.050 26 Q CA 0.164 55.858 55.803 -0.181 0.000 0.912 26 Q CB 0.568 29.232 28.738 -0.123 0.000 1.258 26 Q HN 0.551 nan 8.270 nan 0.000 0.443 27 F N 0.160 120.161 119.950 0.083 0.000 2.469 27 F HA 0.263 4.791 4.527 0.002 0.000 0.332 27 F C 0.953 176.800 175.800 0.078 0.000 1.103 27 F CA -0.848 57.209 58.000 0.095 0.000 0.979 27 F CB 1.731 40.794 39.000 0.104 0.000 1.137 27 F HN 0.244 nan 8.300 nan 0.000 0.463 28 S N 1.188 117.071 115.700 0.305 0.000 2.585 28 S HA 0.060 4.531 4.470 0.002 0.000 0.273 28 S C 1.435 176.127 174.600 0.154 0.000 1.339 28 S CA -0.501 57.814 58.200 0.192 0.000 1.028 28 S CB 0.432 63.732 63.200 0.167 0.000 0.906 28 S HN 0.923 nan 8.310 nan 0.000 0.528 29 C N 3.040 122.405 119.300 0.108 0.000 2.419 29 C HA 0.120 4.581 4.460 0.002 0.000 0.283 29 C C 1.429 176.457 174.990 0.062 0.000 1.373 29 C CA 0.067 59.129 59.018 0.074 0.000 1.781 29 C CB -1.543 26.232 27.740 0.058 0.000 1.886 29 C HN 0.799 nan 8.230 nan 0.000 0.520 30 N N 0.982 119.728 118.700 0.077 0.000 2.276 30 N HA 0.222 4.963 4.740 0.002 0.000 0.212 30 N C 0.015 175.580 175.510 0.091 0.000 1.127 30 N CA -0.154 52.940 53.050 0.072 0.000 0.834 30 N CB -0.051 38.478 38.487 0.070 0.000 1.014 30 N HN 0.512 nan 8.380 nan 0.000 0.491 31 L N 1.714 122.992 121.223 0.091 0.000 2.559 31 L HA -0.028 4.313 4.340 0.002 0.000 0.282 31 L C 0.216 177.127 176.870 0.069 0.000 1.232 31 L CA 0.758 55.656 54.840 0.097 0.000 0.885 31 L CB 0.222 42.297 42.059 0.025 0.000 1.131 31 L HN 0.116 nan 8.230 nan 0.000 0.498 32 E N 4.295 124.553 120.200 0.096 0.000 2.343 32 E HA 0.400 4.751 4.350 0.002 0.000 0.270 32 E C -1.727 174.798 176.600 -0.125 0.000 0.895 32 E CA -0.655 55.767 56.400 0.036 0.000 0.767 32 E CB 2.466 32.252 29.700 0.143 0.000 1.248 32 E HN 0.473 nan 8.360 nan 0.000 0.440 33 F N 2.226 121.987 119.950 -0.314 0.000 2.539 33 F HA 0.345 4.873 4.527 0.003 0.000 0.318 33 F C -1.526 174.055 175.800 -0.366 0.000 1.135 33 F CA -1.039 56.752 58.000 -0.348 0.000 0.915 33 F CB 1.074 39.976 39.000 -0.163 0.000 1.176 33 F HN 0.283 nan 8.300 nan 0.000 0.440 34 L N 5.952 126.689 121.223 -0.809 0.000 2.282 34 L HA 0.393 4.734 4.340 0.002 0.000 0.287 34 L C 0.026 176.645 176.870 -0.417 0.000 1.075 34 L CA 0.142 54.645 54.840 -0.563 0.000 0.839 34 L CB 0.336 41.913 42.059 -0.803 0.000 1.219 34 L HN 0.582 nan 8.230 nan 0.000 0.434 35 S N 5.621 121.245 115.700 -0.126 0.000 2.564 35 S HA 0.343 4.814 4.470 0.002 0.000 0.278 35 S C -1.460 173.155 174.600 0.026 0.000 1.333 35 S CA -0.898 57.315 58.200 0.021 0.000 1.048 35 S CB 0.912 63.992 63.200 -0.200 0.000 0.900 35 S HN 0.589 nan 8.310 nan 0.000 0.505 36 P HA 0.008 nan 4.420 nan 0.000 0.222 36 P C 0.827 178.160 177.300 0.055 0.000 1.147 36 P CA 0.878 64.066 63.100 0.146 0.000 0.790 36 P CB -0.170 31.667 31.700 0.228 0.000 0.780 37 I N -5.728 114.850 120.570 0.013 0.000 3.904 37 I HA 0.364 4.535 4.170 0.002 0.000 0.333 37 I C 0.178 176.260 176.117 -0.057 0.000 1.361 37 I CA -0.192 61.098 61.300 -0.017 0.000 1.116 37 I CB 0.230 38.235 38.000 0.007 0.000 1.028 37 I HN -0.225 nan 8.210 nan 0.000 0.398 38 S N -0.241 115.415 115.700 -0.073 0.000 2.535 38 S HA 0.584 5.055 4.470 0.002 0.000 0.272 38 S C 0.706 175.257 174.600 -0.081 0.000 1.149 38 S CA -0.068 58.083 58.200 -0.080 0.000 0.888 38 S CB 1.503 64.637 63.200 -0.110 0.000 1.110 38 S HN 0.326 nan 8.310 nan 0.000 0.463 39 G N 2.744 111.502 108.800 -0.071 0.000 2.402 39 G HA2 0.009 3.970 3.960 0.002 0.000 0.216 39 G HA3 0.009 3.970 3.960 0.002 0.000 0.216 39 G C 0.254 175.096 174.900 -0.097 0.000 1.162 39 G CA 0.317 45.371 45.100 -0.077 0.000 0.777 39 G HN 0.709 nan 8.290 nan 0.000 0.539 40 N N 0.740 119.389 118.700 -0.084 0.000 2.514 40 N HA 0.413 5.154 4.740 0.002 0.000 0.277 40 N C 0.168 175.622 175.510 -0.092 0.000 1.126 40 N CA -0.082 52.919 53.050 -0.081 0.000 0.978 40 N CB 1.112 39.561 38.487 -0.063 0.000 1.106 40 N HN 0.219 nan 8.380 nan 0.000 0.461 41 T N -0.301 114.202 114.554 -0.085 0.000 2.932 41 T HA 0.161 4.512 4.350 0.002 0.000 0.312 41 T C 0.343 175.007 174.700 -0.060 0.000 1.071 41 T CA -0.532 61.519 62.100 -0.082 0.000 1.128 41 T CB 0.219 69.057 68.868 -0.051 0.000 0.984 41 T HN 0.199 nan 8.240 nan 0.000 0.549 42 L N 2.057 123.255 121.223 -0.040 0.000 2.397 42 L HA 0.387 4.728 4.340 0.002 0.000 0.271 42 L C 0.770 177.620 176.870 -0.033 0.000 1.148 42 L CA -0.400 54.406 54.840 -0.057 0.000 0.825 42 L CB 0.458 42.456 42.059 -0.101 0.000 1.117 42 L HN 0.654 nan 8.230 nan 0.000 0.456 43 K N 2.347 122.720 120.400 -0.046 0.000 2.358 43 K HA 0.637 4.959 4.320 0.002 0.000 0.260 43 K C -0.046 176.525 176.600 -0.048 0.000 0.956 43 K CA -0.493 55.776 56.287 -0.030 0.000 0.834 43 K CB 1.956 34.445 32.500 -0.019 0.000 1.102 43 K HN 0.817 nan 8.250 nan 0.000 0.431 44 G N 1.145 109.915 108.800 -0.049 0.000 2.733 44 G HA2 -0.286 3.675 3.960 0.002 0.000 0.686 44 G HA3 -0.286 3.675 3.960 0.002 0.000 0.686 44 G C 0.774 175.588 174.900 -0.143 0.000 1.373 44 G CA -0.271 44.787 45.100 -0.070 0.000 0.838 44 G HN 0.627 nan 8.290 nan 0.000 0.588 45 T N -1.262 113.188 114.554 -0.172 0.000 2.803 45 T HA -0.166 4.185 4.350 0.002 0.000 0.269 45 T C 2.112 176.698 174.700 -0.189 0.000 1.052 45 T CA 2.154 64.097 62.100 -0.261 0.000 1.136 45 T CB -0.293 68.463 68.868 -0.186 0.000 0.864 45 T HN 1.128 nan 8.240 nan 0.000 0.467 46 E N 2.155 122.286 120.200 -0.116 0.000 2.160 46 E HA -0.239 4.112 4.350 0.002 0.000 0.195 46 E C 1.745 178.284 176.600 -0.102 0.000 0.991 46 E CA 1.575 57.921 56.400 -0.091 0.000 0.810 46 E CB -0.350 29.315 29.700 -0.058 0.000 0.742 46 E HN 0.759 nan 8.360 nan 0.000 0.466 47 E N 0.390 120.520 120.200 -0.116 0.000 2.201 47 E HA 0.029 4.380 4.350 0.002 0.000 0.193 47 E C 2.375 178.880 176.600 -0.159 0.000 0.957 47 E CA 0.589 56.920 56.400 -0.115 0.000 0.858 47 E CB 0.347 29.988 29.700 -0.098 0.000 0.816 47 E HN 0.065 nan 8.360 nan 0.000 0.475 48 V N 1.878 121.659 119.914 -0.222 0.000 2.270 48 V HA -0.235 3.886 4.120 0.002 0.000 0.245 48 V C 2.306 178.174 176.094 -0.378 0.000 1.043 48 V CA 1.463 63.565 62.300 -0.330 0.000 1.014 48 V CB -0.371 31.221 31.823 -0.385 0.000 0.645 48 V HN 0.229 nan 8.190 nan 0.000 0.447 49 I N 0.180 120.509 120.570 -0.401 0.000 2.179 49 I HA -0.160 4.011 4.170 0.002 0.000 0.242 49 I C -0.144 175.765 176.117 -0.346 0.000 1.088 49 I CA 1.689 62.710 61.300 -0.465 0.000 1.357 49 I CB -1.478 36.309 38.000 -0.354 0.000 1.051 49 I HN 0.362 nan 8.210 nan 0.000 0.409 50 P HA -0.216 nan 4.420 nan 0.000 0.216 50 P C 1.673 178.885 177.300 -0.146 0.000 1.150 50 P CA 1.422 64.434 63.100 -0.146 0.000 0.837 50 P CB -0.133 31.514 31.700 -0.088 0.000 0.786 51 F N 0.516 120.302 119.950 -0.274 0.000 2.075 51 F HA -0.171 4.358 4.527 0.002 0.000 0.297 51 F C 1.935 177.565 175.800 -0.284 0.000 1.113 51 F CA 1.544 59.382 58.000 -0.270 0.000 1.218 51 F CB -1.077 37.734 39.000 -0.315 0.000 0.984 51 F HN -0.266 nan 8.300 nan 0.000 0.472 52 L N 0.172 121.052 121.223 -0.572 0.000 2.046 52 L HA -0.229 4.112 4.340 0.002 0.000 0.208 52 L C 2.496 179.097 176.870 -0.448 0.000 1.077 52 L CA 1.664 56.129 54.840 -0.625 0.000 0.747 52 L CB -0.860 40.676 42.059 -0.871 0.000 0.896 52 L HN 0.100 nan 8.230 nan 0.000 0.432 53 K N 0.204 120.383 120.400 -0.369 0.000 2.063 53 K HA -0.146 4.175 4.320 0.002 0.000 0.208 53 K C 2.158 178.670 176.600 -0.148 0.000 1.048 53 K CA 1.359 57.566 56.287 -0.135 0.000 0.928 53 K CB -0.501 31.944 32.500 -0.093 0.000 0.713 53 K HN 0.422 nan 8.250 nan 0.000 0.442 54 G N 0.798 109.458 108.800 -0.233 0.000 2.421 54 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 54 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 54 G C 1.559 176.285 174.900 -0.289 0.000 1.171 54 G CA 0.798 45.761 45.100 -0.228 0.000 0.775 54 G HN 0.107 nan 8.290 nan 0.000 0.543 55 V N 1.865 121.516 119.914 -0.438 0.000 2.343 55 V HA -0.212 3.909 4.120 0.002 0.000 0.247 55 V C 3.363 179.385 176.094 -0.120 0.000 1.051 55 V CA 2.461 64.486 62.300 -0.458 0.000 1.036 55 V CB -1.131 30.333 31.823 -0.599 0.000 0.654 55 V HN 0.680 nan 8.190 nan 0.000 0.451 56 T N -0.906 113.664 114.554 0.027 0.000 2.849 56 T HA -0.248 4.103 4.350 0.002 0.000 0.270 56 T C 1.834 176.596 174.700 0.103 0.000 1.066 56 T CA 2.047 64.243 62.100 0.159 0.000 1.130 56 T CB -0.945 67.992 68.868 0.115 0.000 0.864 56 T HN 0.656 nan 8.240 nan 0.000 0.481 57 T N -0.249 114.318 114.554 0.021 0.000 2.977 57 T HA 0.007 4.358 4.350 0.002 0.000 0.271 57 T C 1.733 176.472 174.700 0.064 0.000 1.105 57 T CA 0.507 62.624 62.100 0.029 0.000 1.116 57 T CB -0.399 68.463 68.868 -0.010 0.000 0.878 57 T HN 0.522 nan 8.240 nan 0.000 0.509 58 R N 0.303 120.843 120.500 0.067 0.000 2.546 58 R HA 0.421 4.762 4.340 0.002 0.000 0.320 58 R C -0.833 175.730 176.300 0.439 0.000 1.021 58 R CA -0.212 55.990 56.100 0.171 0.000 1.088 58 R CB 1.042 31.250 30.300 -0.154 0.000 1.278 58 R HN 0.266 nan 8.270 nan 0.000 0.557 59 V N 0.633 120.756 119.914 0.349 0.000 2.417 59 V HA 0.326 4.447 4.120 0.002 0.000 0.291 59 V C 0.661 176.883 176.094 0.214 0.000 1.024 59 V CA -0.225 62.281 62.300 0.344 0.000 0.861 59 V CB 1.550 33.611 31.823 0.396 0.000 0.985 59 V HN 0.259 nan 8.190 nan 0.000 0.436 60 A N 3.952 126.866 122.820 0.156 0.000 1.997 60 A HA 0.317 4.638 4.320 0.002 0.000 0.212 60 A C 0.713 178.350 177.584 0.087 0.000 1.178 60 A CA 0.622 52.721 52.037 0.104 0.000 0.698 60 A CB 0.231 19.272 19.000 0.068 0.000 0.842 60 A HN 0.792 nan 8.150 nan 0.000 0.458 61 E N -1.446 118.806 120.200 0.086 0.000 2.388 61 E HA 0.515 4.867 4.350 0.002 0.000 0.280 61 E C -2.186 174.466 176.600 0.086 0.000 1.019 61 E CA -0.536 55.909 56.400 0.075 0.000 0.806 61 E CB 1.995 31.716 29.700 0.035 0.000 1.246 61 E HN -0.017 nan 8.360 nan 0.000 0.443 62 V N 2.601 122.584 119.914 0.116 0.000 2.656 62 V HA 0.500 4.621 4.120 0.002 0.000 0.307 62 V C -0.841 175.331 176.094 0.130 0.000 1.051 62 V CA -0.873 61.522 62.300 0.158 0.000 0.893 62 V CB 1.922 33.930 31.823 0.307 0.000 0.999 62 V HN 0.675 nan 8.190 nan 0.000 0.426 63 N N 3.404 122.170 118.700 0.110 0.000 2.410 63 N HA 0.639 5.381 4.740 0.002 0.000 0.287 63 N C -1.044 174.542 175.510 0.127 0.000 1.044 63 N CA -0.410 52.694 53.050 0.089 0.000 0.881 63 N CB 1.338 39.842 38.487 0.028 0.000 1.405 63 N HN 0.594 nan 8.380 nan 0.000 0.490 67 T N -0.665 114.051 114.554 0.270 0.000 2.893 67 T HA 0.817 5.168 4.350 0.002 0.000 0.293 67 T C -0.790 174.099 174.700 0.316 0.000 1.027 67 T CA -0.627 61.657 62.100 0.307 0.000 0.988 67 T CB 1.782 70.837 68.868 0.312 0.000 1.043 67 T HN 0.791 nan 8.240 nan 0.000 0.461 68 T N 2.037 116.701 114.554 0.183 0.000 2.886 68 T HA 0.661 5.012 4.350 0.002 0.000 0.292 68 T C -0.959 173.715 174.700 -0.043 0.000 1.012 68 T CA -0.625 61.565 62.100 0.151 0.000 0.982 68 T CB 1.587 70.555 68.868 0.166 0.000 1.018 68 T HN 0.714 nan 8.240 nan 0.000 0.451 69 V N 2.765 122.626 119.914 -0.088 0.000 2.623 69 V HA 0.540 4.661 4.120 0.002 0.000 0.304 69 V C -0.429 175.652 176.094 -0.022 0.000 1.054 69 V CA -0.713 61.494 62.300 -0.155 0.000 0.882 69 V CB 1.930 33.546 31.823 -0.345 0.000 1.002 69 V HN 0.944 nan 8.190 nan 0.000 0.424 70 E N 3.656 123.840 120.200 -0.028 0.000 2.731 70 E HA 0.286 4.637 4.350 0.002 0.000 0.248 70 E C -1.294 175.298 176.600 -0.013 0.000 1.084 70 E CA -0.637 55.772 56.400 0.014 0.000 0.776 70 E CB 0.933 30.647 29.700 0.024 0.000 1.404 70 E HN 0.691 nan 8.360 nan 0.000 0.395 71 Y N 4.807 125.026 120.300 -0.136 0.000 2.811 71 Y HA 0.004 4.555 4.550 0.002 0.000 0.334 71 Y C -1.332 174.488 175.900 -0.133 0.000 1.247 71 Y CA -0.458 57.515 58.100 -0.212 0.000 1.526 71 Y CB 0.854 39.165 38.460 -0.247 0.000 1.284 71 Y HN 0.448 nan 8.280 nan 0.000 0.586 72 P HA 0.100 nan 4.420 nan 0.000 0.257 72 P C -0.671 176.275 177.300 -0.589 0.000 1.325 72 P CA 0.455 62.849 63.100 -1.177 0.000 0.850 72 P CB 0.285 31.414 31.700 -0.951 0.000 1.324 73 R N 0.412 120.710 120.500 -0.338 0.000 2.536 73 R HA 0.743 5.085 4.340 0.002 0.000 0.279 73 R C -0.140 176.014 176.300 -0.245 0.000 1.001 73 R CA -0.424 55.525 56.100 -0.252 0.000 1.027 73 R CB 1.560 31.818 30.300 -0.070 0.000 1.096 73 R HN 0.031 nan 8.270 nan 0.000 0.502 74 A N 0.663 123.311 122.820 -0.287 0.000 2.609 74 A HA 0.689 5.010 4.320 0.002 0.000 0.291 74 A C -1.301 176.257 177.584 -0.044 0.000 1.096 74 A CA -0.701 51.238 52.037 -0.164 0.000 0.684 74 A CB 1.900 20.761 19.000 -0.232 0.000 1.282 74 A HN 0.717 nan 8.150 nan 0.000 0.412 75 S N -0.917 114.849 115.700 0.109 0.000 2.570 75 S HA 0.901 5.372 4.470 0.002 0.000 0.270 75 S C -0.427 174.405 174.600 0.386 0.000 1.149 75 S CA -0.182 58.167 58.200 0.249 0.000 0.837 75 S CB 1.423 64.713 63.200 0.150 0.000 1.124 75 S HN 2.361 nan 8.310 nan 0.000 0.465 76 G N 0.184 109.319 108.800 0.558 0.000 2.746 76 G HA2 0.583 4.544 3.960 0.002 0.000 0.297 76 G HA3 0.583 4.544 3.960 0.002 0.000 0.297 76 G C -1.698 173.537 174.900 0.559 0.000 1.426 76 G CA -0.679 44.782 45.100 0.602 0.000 0.989 76 G HN 0.955 nan 8.290 nan 0.000 0.520 77 V N 3.226 123.353 119.914 0.356 0.000 2.394 77 V HA 0.812 4.933 4.120 0.002 0.000 0.282 77 V C -0.279 175.929 176.094 0.190 0.000 1.031 77 V CA -0.379 62.059 62.300 0.229 0.000 0.881 77 V CB 0.701 32.551 31.823 0.045 0.000 0.982 77 V HN 0.851 nan 8.190 nan 0.000 0.451 78 W N 3.867 125.011 121.300 -0.260 0.000 2.959 78 W HA 0.735 5.396 4.660 0.001 0.000 0.358 78 W C -1.610 174.759 176.519 -0.250 0.000 1.228 78 W CA -1.167 55.961 57.345 -0.361 0.000 1.183 78 W CB 1.390 30.343 29.460 -0.845 0.000 1.467 78 W HN 0.497 nan 8.180 nan 0.000 0.578 82 T N 0.042 114.461 114.554 -0.224 0.000 2.802 82 T HA 0.039 4.390 4.350 0.002 0.000 0.305 82 T C 1.548 176.305 174.700 0.095 0.000 1.053 82 T CA 0.348 62.397 62.100 -0.085 0.000 1.058 82 T CB 1.151 69.895 68.868 -0.206 0.000 0.988 82 T HN 0.680 nan 8.240 nan 0.000 0.539 83 T N -1.583 113.131 114.554 0.267 0.000 3.051 83 T HA 0.002 4.353 4.350 0.002 0.000 0.269 83 T C 1.375 176.166 174.700 0.152 0.000 1.127 83 T CA 0.645 62.880 62.100 0.226 0.000 1.107 83 T CB -0.321 68.718 68.868 0.285 0.000 0.898 83 T HN 0.727 nan 8.240 nan 0.000 0.517 84 K N 0.509 120.990 120.400 0.136 0.000 2.393 84 K HA 0.353 4.674 4.320 0.002 0.000 0.193 84 K C 1.542 178.116 176.600 -0.043 0.000 1.026 84 K CA 0.370 56.653 56.287 -0.007 0.000 1.064 84 K CB 0.269 32.709 32.500 -0.101 0.000 0.833 84 K HN 0.499 nan 8.250 nan 0.000 0.521 85 G N 1.340 110.108 108.800 -0.053 0.000 2.179 85 G HA2 -0.206 3.755 3.960 0.002 0.000 0.220 85 G HA3 -0.206 3.755 3.960 0.002 0.000 0.220 85 G C 0.142 174.936 174.900 -0.176 0.000 0.990 85 G CA -0.152 44.891 45.100 -0.096 0.000 0.646 85 G HN 0.233 nan 8.290 nan 0.000 0.517 86 T N 1.296 115.695 114.554 -0.259 0.000 2.851 86 T HA 0.458 4.809 4.350 0.002 0.000 0.298 86 T C 0.086 174.449 174.700 -0.561 0.000 0.977 86 T CA 0.118 61.949 62.100 -0.448 0.000 1.126 86 T CB 1.806 70.287 68.868 -0.645 0.000 0.916 86 T HN 0.539 nan 8.240 nan 0.000 0.529 87 L N 5.695 126.629 121.223 -0.482 0.000 2.259 87 L HA 0.416 4.758 4.340 0.002 0.000 0.288 87 L C -1.283 175.319 176.870 -0.447 0.000 1.051 87 L CA -0.546 54.060 54.840 -0.391 0.000 0.824 87 L CB -0.341 41.581 42.059 -0.229 0.000 1.206 87 L HN 0.508 nan 8.230 nan 0.000 0.429 88 Y N 2.611 122.754 120.300 -0.261 0.000 2.310 88 Y HA 0.550 5.101 4.550 0.002 0.000 0.326 88 Y C 0.733 176.480 175.900 -0.255 0.000 1.151 88 Y CA -0.553 57.430 58.100 -0.195 0.000 1.195 88 Y CB 1.497 39.854 38.460 -0.173 0.000 1.210 88 Y HN 0.478 nan 8.280 nan 0.000 0.483 89 T N 5.056 119.606 114.554 -0.008 0.000 2.792 89 T HA 0.662 5.013 4.350 0.002 0.000 0.280 89 T C -0.811 173.763 174.700 -0.211 0.000 0.990 89 T CA -0.614 61.400 62.100 -0.144 0.000 0.960 89 T CB 0.571 69.394 68.868 -0.074 0.000 0.939 89 T HN 0.242 nan 8.240 nan 0.000 0.439 90 L N 2.112 123.103 121.223 -0.387 0.000 2.341 90 L HA 0.505 4.846 4.340 0.002 0.000 0.267 90 L C 0.003 176.879 176.870 0.010 0.000 1.009 90 L CA -0.763 53.835 54.840 -0.403 0.000 0.819 90 L CB 1.710 43.327 42.059 -0.737 0.000 1.323 90 L HN 0.705 nan 8.230 nan 0.000 0.425 91 H N 1.756 120.792 119.070 -0.057 0.000 2.854 91 H HA 0.412 4.969 4.556 0.002 0.000 0.275 91 H C -1.032 174.324 175.328 0.047 0.000 1.198 91 H CA -0.796 55.285 56.048 0.055 0.000 1.489 91 H CB 0.747 30.515 29.762 0.009 0.000 1.519 91 H HN 0.608 nan 8.280 nan 0.000 0.503 92 N N 3.273 122.090 118.700 0.196 0.000 2.514 92 N HA 0.089 4.830 4.740 0.002 0.000 0.277 92 N C -0.942 174.421 175.510 -0.246 0.000 1.126 92 N CA -0.168 52.844 53.050 -0.063 0.000 0.978 92 N CB 0.777 39.216 38.487 -0.080 0.000 1.106 92 N HN 0.394 nan 8.380 nan 0.000 0.461 93 F N 2.968 122.648 119.950 -0.451 0.000 2.404 93 F HA 0.593 5.121 4.527 0.002 0.000 0.339 93 F C -1.182 174.415 175.800 -0.338 0.000 1.105 93 F CA -0.732 57.095 58.000 -0.289 0.000 1.087 93 F CB 0.369 39.242 39.000 -0.212 0.000 1.143 93 F HN 0.304 nan 8.300 nan 0.000 0.491 94 F N 4.587 123.972 119.950 -0.942 0.000 2.576 94 F HA 0.629 5.157 4.527 0.002 0.000 0.313 94 F C -0.267 175.032 175.800 -0.834 0.000 1.078 94 F CA -0.923 56.695 58.000 -0.637 0.000 0.921 94 F CB 2.007 40.758 39.000 -0.415 0.000 1.232 94 F HN 0.302 nan 8.300 nan 0.000 0.459 95 R N 2.292 122.711 120.500 -0.136 0.000 2.664 95 R HA 0.805 5.146 4.340 0.002 0.000 0.286 95 R C -1.453 174.795 176.300 -0.086 0.000 0.967 95 R CA -0.972 55.046 56.100 -0.137 0.000 0.933 95 R CB 2.173 32.480 30.300 0.012 0.000 1.146 95 R HN 0.568 nan 8.270 nan 0.000 0.468 96 L N 1.587 122.663 121.223 -0.245 0.000 2.341 96 L HA 0.513 4.854 4.340 0.002 0.000 0.267 96 L C -0.454 176.288 176.870 -0.213 0.000 1.009 96 L CA -0.815 53.893 54.840 -0.221 0.000 0.819 96 L CB 1.896 43.685 42.059 -0.449 0.000 1.323 96 L HN 0.747 nan 8.230 nan 0.000 0.425 97 D N -0.670 119.759 120.400 0.048 0.000 2.837 97 D HA 0.207 4.848 4.640 0.002 0.000 0.294 97 D C 0.272 176.771 176.300 0.331 0.000 1.158 97 D CA -0.583 53.507 54.000 0.150 0.000 1.073 97 D CB 0.643 41.502 40.800 0.098 0.000 1.419 97 D HN 0.392 nan 8.370 nan 0.000 0.584 98 E N -0.453 119.905 120.200 0.264 0.000 2.268 98 E HA -0.038 4.314 4.350 0.002 0.000 0.195 98 E C 0.923 177.627 176.600 0.173 0.000 0.995 98 E CA 1.037 57.573 56.400 0.227 0.000 0.836 98 E CB -0.068 29.716 29.700 0.140 0.000 0.763 98 E HN 0.509 nan 8.360 nan 0.000 0.491 99 E N -0.318 119.977 120.200 0.159 0.000 2.479 99 E HA 0.229 4.581 4.350 0.002 0.000 0.193 99 E C 0.790 177.467 176.600 0.128 0.000 1.049 99 E CA 0.180 56.652 56.400 0.120 0.000 0.870 99 E CB 0.641 30.408 29.700 0.111 0.000 0.944 99 E HN 0.251 nan 8.360 nan 0.000 0.492 100 G N 1.594 110.515 108.800 0.202 0.000 2.456 100 G HA2 -0.200 3.761 3.960 0.002 0.000 0.204 100 G HA3 -0.200 3.761 3.960 0.002 0.000 0.204 100 G C -0.619 174.391 174.900 0.183 0.000 1.193 100 G CA -0.788 44.427 45.100 0.191 0.000 1.220 100 G HN 0.092 nan 8.290 nan 0.000 0.565 101 I N 1.526 122.162 120.570 0.110 0.000 2.452 101 I HA 0.367 4.538 4.170 0.002 0.000 0.287 101 I C 1.291 177.569 176.117 0.268 0.000 1.079 101 I CA 0.120 61.509 61.300 0.149 0.000 1.387 101 I CB 1.524 39.592 38.000 0.113 0.000 1.404 101 I HN 0.366 nan 8.210 nan 0.000 0.522 102 V N 7.734 127.775 119.914 0.211 0.000 3.612 102 V HA 0.188 4.309 4.120 0.002 0.000 0.268 102 V C -0.705 175.556 176.094 0.279 0.000 1.365 102 V CA 0.263 62.692 62.300 0.215 0.000 1.044 102 V CB 0.313 32.224 31.823 0.147 0.000 0.820 102 V HN 0.666 nan 8.190 nan 0.000 0.444 103 Y N -0.779 119.592 120.300 0.119 0.000 2.479 103 Y HA 0.649 5.200 4.550 0.002 0.000 0.338 103 Y C -1.070 174.884 175.900 0.089 0.000 1.055 103 Y CA -0.922 57.244 58.100 0.109 0.000 1.023 103 Y CB 2.220 40.754 38.460 0.123 0.000 1.287 103 Y HN -0.211 nan 8.280 nan 0.000 0.447 104 V N 4.761 124.477 119.914 -0.329 0.000 2.638 104 V HA 0.341 4.462 4.120 0.002 0.000 0.306 104 V C -1.721 174.024 176.094 -0.582 0.000 1.052 104 V CA -0.841 61.233 62.300 -0.377 0.000 0.885 104 V CB 2.121 33.874 31.823 -0.117 0.000 0.999 104 V HN 0.738 nan 8.190 nan 0.000 0.424 105 W N 9.312 130.308 121.300 -0.506 0.000 2.563 105 W HA 0.627 5.288 4.660 0.002 0.000 0.301 105 W C -2.949 173.436 176.519 -0.223 0.000 1.006 105 W CA -2.683 54.453 57.345 -0.347 0.000 1.382 105 W CB 1.581 31.052 29.460 0.018 0.000 1.262 105 W HN 0.386 nan 8.180 nan 0.000 0.403 109 D N 4.632 125.147 120.400 0.192 0.000 2.458 109 D HA 0.184 4.825 4.640 0.002 0.000 0.243 109 D C -1.346 175.057 176.300 0.171 0.000 1.146 109 D CA -0.990 53.089 54.000 0.132 0.000 0.877 109 D CB 1.171 42.015 40.800 0.073 0.000 1.176 109 D HN 0.201 nan 8.370 nan 0.000 0.461 110 P HA -0.092 nan 4.420 nan 0.000 0.229 110 P C 0.682 178.028 177.300 0.077 0.000 1.160 110 P CA 0.744 63.900 63.100 0.094 0.000 0.777 110 P CB 0.311 32.049 31.700 0.063 0.000 0.814 111 K N 0.606 121.044 120.400 0.063 0.000 2.009 111 K HA -0.085 4.236 4.320 0.002 0.000 0.210 111 K C 2.304 178.926 176.600 0.037 0.000 1.049 111 K CA 1.695 58.004 56.287 0.037 0.000 0.929 111 K CB -0.716 31.794 32.500 0.016 0.000 0.714 111 K HN 0.043 nan 8.250 nan 0.000 0.440 112 A N 1.485 124.339 122.820 0.056 0.000 2.019 112 A HA -0.038 4.283 4.320 0.002 0.000 0.219 112 A C 1.440 179.095 177.584 0.119 0.000 1.164 112 A CA 0.825 52.881 52.037 0.031 0.000 0.644 112 A CB -0.342 18.638 19.000 -0.035 0.000 0.805 112 A HN 0.042 nan 8.150 nan 0.000 0.449 116 N N 0.804 119.516 118.700 0.021 0.000 2.751 116 N HA 0.180 4.921 4.740 0.002 0.000 0.238 116 N C -2.535 173.009 175.510 0.057 0.000 1.351 116 N CA -1.438 51.629 53.050 0.029 0.000 0.751 116 N CB 1.198 39.695 38.487 0.016 0.000 1.342 116 N HN -0.187 nan 8.380 nan 0.000 0.540 117 P HA -0.083 nan 4.420 nan 0.000 0.214 117 P C 0.603 177.935 177.300 0.053 0.000 1.163 117 P CA 1.222 64.346 63.100 0.040 0.000 0.889 117 P CB 0.451 32.166 31.700 0.024 0.000 0.790 118 D N -0.672 119.760 120.400 0.055 0.000 2.182 118 D HA -0.138 4.503 4.640 0.002 0.000 0.201 118 D C 1.995 178.363 176.300 0.112 0.000 0.986 118 D CA 1.554 55.595 54.000 0.069 0.000 0.847 118 D CB -0.895 39.938 40.800 0.055 0.000 0.942 118 D HN 0.101 nan 8.370 nan 0.000 0.467 119 A N 0.388 123.286 122.820 0.131 0.000 1.978 119 A HA -0.148 4.173 4.320 0.002 0.000 0.220 119 A C 2.089 179.864 177.584 0.318 0.000 1.170 119 A CA 0.991 53.153 52.037 0.209 0.000 0.636 119 A CB -0.619 18.483 19.000 0.169 0.000 0.810 119 A HN 0.265 nan 8.150 nan 0.000 0.448 120 L N -0.645 120.724 121.223 0.244 0.000 2.027 120 L HA -0.087 4.255 4.340 0.002 0.000 0.206 120 L C 2.182 179.155 176.870 0.171 0.000 1.074 120 L CA 2.068 57.008 54.840 0.167 0.000 0.745 120 L CB -0.525 41.467 42.059 -0.112 0.000 0.898 120 L HN 0.352 nan 8.230 nan 0.000 0.433 121 I N -0.429 120.207 120.570 0.110 0.000 2.286 121 I HA -0.294 3.877 4.170 0.002 0.000 0.248 121 I C 2.406 178.607 176.117 0.141 0.000 1.115 121 I CA 1.539 62.896 61.300 0.094 0.000 1.392 121 I CB -0.391 37.646 38.000 0.061 0.000 1.065 121 I HN 0.465 nan 8.210 nan 0.000 0.418 122 Q N -1.277 118.651 119.800 0.212 0.000 2.119 122 Q HA -0.251 4.090 4.340 0.002 0.000 0.201 122 Q C 1.990 178.201 176.000 0.352 0.000 0.972 122 Q CA 2.098 58.072 55.803 0.285 0.000 0.847 122 Q CB -0.469 28.465 28.738 0.326 0.000 0.903 122 Q HN 0.717 nan 8.270 nan 0.000 0.433 123 W N 1.061 122.478 121.300 0.195 0.000 2.409 123 W HA -0.061 4.600 4.660 0.002 0.000 0.299 123 W C 1.425 177.897 176.519 -0.080 0.000 1.203 123 W CA 0.936 58.280 57.345 -0.002 0.000 1.298 123 W CB -0.256 29.326 29.460 0.203 0.000 1.127 123 W HN -0.006 nan 8.180 nan 0.000 0.528 124 L N 0.336 121.497 121.223 -0.104 0.000 2.012 124 L HA -0.239 4.102 4.340 0.002 0.000 0.210 124 L C 2.709 179.490 176.870 -0.150 0.000 1.073 124 L CA 2.325 57.021 54.840 -0.241 0.000 0.748 124 L CB -1.354 40.711 42.059 0.011 0.000 0.891 124 L HN 0.173 nan 8.230 nan 0.000 0.431 125 T N -4.411 110.118 114.554 -0.042 0.000 3.051 125 T HA 0.169 4.520 4.350 0.002 0.000 0.255 125 T C 1.572 176.245 174.700 -0.045 0.000 1.085 125 T CA 0.571 62.668 62.100 -0.005 0.000 1.109 125 T CB 0.444 69.334 68.868 0.037 0.000 0.921 125 T HN 0.479 nan 8.240 nan 0.000 0.488 126 G N 1.565 110.320 108.800 -0.076 0.000 2.184 126 G HA2 -0.316 3.646 3.960 0.002 0.000 0.264 126 G HA3 -0.316 3.646 3.960 0.002 0.000 0.264 126 G C 0.011 174.964 174.900 0.088 0.000 0.975 126 G CA 0.486 45.557 45.100 -0.048 0.000 0.642 126 G HN 0.875 nan 8.290 nan 0.000 0.536 127 K N 0.994 121.447 120.400 0.089 0.000 2.258 127 K HA 0.423 4.744 4.320 0.002 0.000 0.284 127 K C 0.494 177.171 176.600 0.129 0.000 1.051 127 K CA 0.083 56.425 56.287 0.092 0.000 0.923 127 K CB 0.252 32.790 32.500 0.063 0.000 1.046 127 K HN 0.109 nan 8.250 nan 0.000 0.474 128 D N 1.663 122.135 120.400 0.119 0.000 3.012 128 D HA -0.269 4.372 4.640 0.002 0.000 0.222 128 D C -0.572 175.819 176.300 0.152 0.000 1.167 128 D CA 1.052 55.117 54.000 0.110 0.000 0.854 128 D CB -1.421 39.428 40.800 0.082 0.000 1.107 128 D HN 0.519 nan 8.370 nan 0.000 0.421 129 Y N 0.000 120.340 120.300 0.067 0.000 2.660 129 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 129 Y CA 0.000 58.154 58.100 0.090 0.000 1.940 129 Y CB 0.000 38.527 38.460 0.111 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758