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_D 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 0.000 177.609 177.584 0.041 0.000 1.274 2 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 3 T N 0.626 115.245 114.554 0.108 0.000 2.746 3 T HA -0.112 4.238 4.350 0.000 0.000 0.267 3 T C 1.751 176.595 174.700 0.240 0.000 1.039 3 T CA 2.073 64.300 62.100 0.213 0.000 1.142 3 T CB -0.236 68.743 68.868 0.185 0.000 0.866 3 T HN 0.517 nan 8.240 nan 0.000 0.444 4 E N 1.699 121.982 120.200 0.138 0.000 2.085 4 E HA -0.137 4.213 4.350 0.000 0.000 0.194 4 E C 2.116 178.732 176.600 0.027 0.000 0.994 4 E CA 1.380 57.846 56.400 0.109 0.000 0.801 4 E CB -0.281 29.430 29.700 0.018 0.000 0.743 4 E HN 0.415 nan 8.360 nan 0.000 0.453 5 K N -0.821 119.516 120.400 -0.105 0.000 2.089 5 K HA -0.245 4.075 4.320 0.000 0.000 0.210 5 K C 1.872 178.260 176.600 -0.353 0.000 1.048 5 K CA 1.849 57.964 56.287 -0.287 0.000 0.926 5 K CB -0.347 31.867 32.500 -0.477 0.000 0.714 5 K HN 0.253 nan 8.250 nan 0.000 0.448 6 Y N -0.024 120.242 120.300 -0.057 0.000 2.263 6 Y HA -0.122 4.428 4.550 -0.000 0.000 0.292 6 Y C 2.496 178.265 175.900 -0.217 0.000 1.130 6 Y CA 1.210 59.227 58.100 -0.139 0.000 1.179 6 Y CB -0.525 37.868 38.460 -0.113 0.000 0.998 6 Y HN 0.235 nan 8.280 nan 0.000 0.532 7 H N -0.155 118.924 119.070 0.014 0.000 2.352 7 H HA -0.185 4.371 4.556 0.000 0.000 0.299 7 H C 2.101 177.374 175.328 -0.091 0.000 1.097 7 H CA 1.806 57.832 56.048 -0.037 0.000 1.311 7 H CB -0.119 29.639 29.762 -0.006 0.000 1.377 7 H HN 0.486 nan 8.280 nan 0.000 0.504 8 E N 0.781 120.992 120.200 0.018 0.000 2.077 8 E HA -0.123 4.227 4.350 0.000 0.000 0.193 8 E C 2.334 178.856 176.600 -0.129 0.000 0.989 8 E CA 0.663 57.031 56.400 -0.054 0.000 0.800 8 E CB 0.001 29.659 29.700 -0.071 0.000 0.746 8 E HN 0.363 nan 8.360 nan 0.000 0.452 9 I N 0.513 120.978 120.570 -0.176 0.000 2.226 9 I HA -0.284 3.886 4.170 0.000 0.000 0.245 9 I C 2.236 178.150 176.117 -0.337 0.000 1.100 9 I CA 0.592 61.752 61.300 -0.233 0.000 1.374 9 I CB -0.144 37.731 38.000 -0.207 0.000 1.057 9 I HN 0.198 nan 8.210 nan 0.000 0.413 10 L N 0.607 121.565 121.223 -0.442 0.000 2.046 10 L HA -0.214 4.126 4.340 0.000 0.000 0.208 10 L C 2.404 178.877 176.870 -0.662 0.000 1.077 10 L CA 1.838 56.219 54.840 -0.765 0.000 0.747 10 L CB -0.740 40.870 42.059 -0.749 0.000 0.896 10 L HN 0.118 nan 8.230 nan 0.000 0.432 11 K N -0.614 119.621 120.400 -0.275 0.000 2.057 11 K HA -0.181 4.139 4.320 0.000 0.000 0.207 11 K C 2.086 178.636 176.600 -0.083 0.000 1.049 11 K CA 1.300 57.544 56.287 -0.073 0.000 0.931 11 K CB -0.137 32.375 32.500 0.020 0.000 0.714 11 K HN 0.272 nan 8.250 nan 0.000 0.440 12 K N -0.109 120.210 120.400 -0.134 0.000 2.147 12 K HA -0.185 4.136 4.320 0.000 0.000 0.205 12 K C 2.067 178.581 176.600 -0.144 0.000 1.049 12 K CA 1.269 57.480 56.287 -0.127 0.000 0.936 12 K CB -0.214 32.201 32.500 -0.141 0.000 0.722 12 K HN 0.165 nan 8.250 nan 0.000 0.446 13 Y N 0.810 120.928 120.300 -0.303 0.000 2.114 13 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 13 Y C 1.807 177.734 175.900 0.045 0.000 1.143 13 Y CA 1.597 59.589 58.100 -0.181 0.000 1.135 13 Y CB -0.233 38.043 38.460 -0.307 0.000 0.980 13 Y HN -0.104 nan 8.280 nan 0.000 0.499 14 F N -0.002 119.919 119.950 -0.049 0.000 2.134 14 F HA -0.187 4.340 4.527 0.000 0.000 0.299 14 F C 2.225 178.080 175.800 0.091 0.000 1.097 14 F CA 1.170 59.035 58.000 -0.225 0.000 1.264 14 F CB -1.270 37.497 39.000 -0.389 0.000 1.001 14 F HN 0.049 nan 8.300 nan 0.000 0.479 15 L N -0.960 120.375 121.223 0.186 0.000 2.275 15 L HA -0.150 4.190 4.340 0.000 0.000 0.215 15 L C 2.269 179.120 176.870 -0.032 0.000 1.119 15 L CA 0.723 55.626 54.840 0.106 0.000 0.790 15 L CB -0.801 41.284 42.059 0.044 0.000 0.919 15 L HN 0.062 nan 8.230 nan 0.000 0.443 16 S N -0.175 115.380 115.700 -0.243 0.000 2.419 16 S HA -0.110 4.360 4.470 0.000 0.000 0.233 16 S C 1.628 175.816 174.600 -0.687 0.000 1.016 16 S CA 1.193 58.947 58.200 -0.743 0.000 0.974 16 S CB -0.278 61.985 63.200 -1.562 0.000 0.786 16 S HN 0.319 nan 8.310 nan 0.000 0.492 17 F N 1.847 121.685 119.950 -0.186 0.000 2.502 17 F HA 0.036 4.563 4.527 0.000 0.000 0.298 17 F C 2.230 178.086 175.800 0.093 0.000 1.111 17 F CA 0.493 58.552 58.000 0.098 0.000 1.445 17 F CB -0.337 38.885 39.000 0.370 0.000 1.081 17 F HN 0.261 nan 8.300 nan 0.000 0.558 18 E N -0.473 119.844 120.200 0.195 0.000 2.060 18 E HA -0.117 4.233 4.350 0.000 0.000 0.189 18 E C 2.308 178.937 176.600 0.047 0.000 0.974 18 E CA 1.718 58.195 56.400 0.129 0.000 0.808 18 E CB -0.332 29.430 29.700 0.103 0.000 0.768 18 E HN 0.398 nan 8.360 nan 0.000 0.453 19 T N -2.620 111.916 114.554 -0.029 0.000 2.978 19 T HA 0.137 4.487 4.350 0.000 0.000 0.262 19 T C 1.738 176.391 174.700 -0.078 0.000 1.063 19 T CA 0.799 62.864 62.100 -0.059 0.000 1.140 19 T CB 0.224 69.034 68.868 -0.097 0.000 0.886 19 T HN 0.321 nan 8.240 nan 0.000 0.470 20 G N 1.386 110.095 108.800 -0.150 0.000 2.159 20 G HA2 -0.229 3.731 3.960 0.000 0.000 0.256 20 G HA3 -0.229 3.731 3.960 0.000 0.000 0.256 20 G C -0.180 174.657 174.900 -0.104 0.000 0.977 20 G CA 0.228 45.267 45.100 -0.101 0.000 0.652 20 G HN 0.811 nan 8.290 nan 0.000 0.531 21 D N -0.459 119.805 120.400 -0.227 0.000 2.454 21 D HA 0.581 5.221 4.640 0.000 0.000 0.225 21 D C 0.859 177.007 176.300 -0.252 0.000 1.081 21 D CA -1.009 52.913 54.000 -0.130 0.000 0.864 21 D CB -0.159 40.590 40.800 -0.085 0.000 1.040 21 D HN 0.019 nan 8.370 nan 0.000 0.517 22 F N 1.357 121.273 119.950 -0.056 0.000 2.811 22 F HA -0.008 4.519 4.527 -0.000 0.000 0.301 22 F C 2.556 178.383 175.800 0.045 0.000 1.151 22 F CA 0.207 58.205 58.000 -0.002 0.000 1.412 22 F CB -0.110 38.933 39.000 0.071 0.000 1.113 22 F HN 0.371 nan 8.300 nan 0.000 0.579 23 S N -0.584 115.195 115.700 0.133 0.000 2.442 23 S HA -0.204 4.266 4.470 0.000 0.000 0.236 23 S C 1.744 176.360 174.600 0.027 0.000 1.007 23 S CA 0.864 59.116 58.200 0.088 0.000 0.965 23 S CB -0.282 62.949 63.200 0.051 0.000 0.773 23 S HN 0.344 nan 8.310 nan 0.000 0.504 24 Q N 0.869 120.652 119.800 -0.028 0.000 2.435 24 Q HA 0.267 4.607 4.340 0.000 0.000 0.207 24 Q C 0.288 176.225 176.000 -0.106 0.000 0.956 24 Q CA 0.203 55.965 55.803 -0.068 0.000 0.917 24 Q CB -0.355 28.328 28.738 -0.093 0.000 0.997 24 Q HN 0.503 nan 8.270 nan 0.000 0.497 25 V N 2.351 122.187 119.914 -0.131 0.000 2.498 25 V HA 0.085 4.205 4.120 0.000 0.000 0.279 25 V C 0.422 176.329 176.094 -0.313 0.000 1.048 25 V CA -0.356 61.763 62.300 -0.302 0.000 0.967 25 V CB 1.256 32.761 31.823 -0.530 0.000 0.988 25 V HN 0.144 nan 8.190 nan 0.000 0.473 26 Q N 4.049 123.683 119.800 -0.276 0.000 2.324 26 Q HA 0.363 4.703 4.340 0.000 0.000 0.257 26 Q C -1.247 174.655 176.000 -0.164 0.000 1.080 26 Q CA 0.116 55.830 55.803 -0.149 0.000 0.907 26 Q CB 0.454 29.133 28.738 -0.097 0.000 1.274 26 Q HN 0.577 nan 8.270 nan 0.000 0.434 27 F N 0.383 120.382 119.950 0.083 0.000 2.480 27 F HA 0.260 4.787 4.527 -0.000 0.000 0.329 27 F C 0.745 176.592 175.800 0.079 0.000 1.091 27 F CA -0.784 57.273 58.000 0.095 0.000 0.972 27 F CB 1.850 40.914 39.000 0.106 0.000 1.150 27 F HN 0.296 nan 8.300 nan 0.000 0.467 28 S N 1.046 116.930 115.700 0.305 0.000 2.585 28 S HA 0.081 4.551 4.470 0.000 0.000 0.273 28 S C 1.402 176.094 174.600 0.152 0.000 1.339 28 S CA -0.572 57.743 58.200 0.192 0.000 1.028 28 S CB 0.441 63.741 63.200 0.168 0.000 0.906 28 S HN 0.920 nan 8.310 nan 0.000 0.528 29 C N 3.110 122.474 119.300 0.107 0.000 2.419 29 C HA 0.107 4.567 4.460 0.000 0.000 0.283 29 C C 1.427 176.452 174.990 0.059 0.000 1.373 29 C CA 0.093 59.154 59.018 0.072 0.000 1.781 29 C CB -1.517 26.258 27.740 0.057 0.000 1.886 29 C HN 0.801 nan 8.230 nan 0.000 0.520 30 N N 1.053 119.797 118.700 0.074 0.000 2.295 30 N HA 0.212 4.952 4.740 0.000 0.000 0.221 30 N C 0.032 175.594 175.510 0.087 0.000 1.129 30 N CA -0.141 52.951 53.050 0.069 0.000 0.836 30 N CB -0.024 38.505 38.487 0.070 0.000 1.040 30 N HN 0.529 nan 8.380 nan 0.000 0.494 31 L N 1.800 123.073 121.223 0.083 0.000 2.578 31 L HA -0.032 4.308 4.340 0.000 0.000 0.279 31 L C 0.175 177.081 176.870 0.060 0.000 1.227 31 L CA 0.726 55.616 54.840 0.084 0.000 0.900 31 L CB 0.208 42.264 42.059 -0.005 0.000 1.144 31 L HN 0.101 nan 8.230 nan 0.000 0.496 32 E N 4.636 124.893 120.200 0.096 0.000 2.317 32 E HA 0.393 4.743 4.350 0.000 0.000 0.270 32 E C -1.697 174.836 176.600 -0.111 0.000 0.885 32 E CA -0.655 55.769 56.400 0.041 0.000 0.760 32 E CB 2.472 32.261 29.700 0.147 0.000 1.227 32 E HN 0.488 nan 8.360 nan 0.000 0.434 33 F N 2.414 122.186 119.950 -0.298 0.000 2.539 33 F HA 0.378 4.905 4.527 0.000 0.000 0.318 33 F C -1.484 174.109 175.800 -0.344 0.000 1.135 33 F CA -0.849 56.950 58.000 -0.334 0.000 0.915 33 F CB 1.026 39.935 39.000 -0.151 0.000 1.176 33 F HN 0.350 nan 8.300 nan 0.000 0.440 34 L N 6.313 127.052 121.223 -0.807 0.000 2.282 34 L HA 0.371 4.711 4.340 0.000 0.000 0.287 34 L C 0.042 176.599 176.870 -0.523 0.000 1.075 34 L CA -0.107 54.375 54.840 -0.596 0.000 0.839 34 L CB 0.319 41.900 42.059 -0.798 0.000 1.219 34 L HN 0.692 nan 8.230 nan 0.000 0.434 35 S N 5.282 120.863 115.700 -0.198 0.000 2.565 35 S HA 0.324 4.794 4.470 0.000 0.000 0.276 35 S C -1.495 173.107 174.600 0.003 0.000 1.326 35 S CA -1.123 57.074 58.200 -0.005 0.000 1.045 35 S CB 1.221 64.325 63.200 -0.161 0.000 0.918 35 S HN 0.527 nan 8.310 nan 0.000 0.505 36 P HA -0.000 nan 4.420 nan 0.000 0.222 36 P C 0.833 178.164 177.300 0.051 0.000 1.147 36 P CA 0.887 64.063 63.100 0.127 0.000 0.790 36 P CB -0.145 31.677 31.700 0.204 0.000 0.780 37 I N -5.872 114.712 120.570 0.022 0.000 3.861 37 I HA 0.329 4.499 4.170 0.000 0.000 0.329 37 I C 0.256 176.341 176.117 -0.052 0.000 1.321 37 I CA -0.135 61.160 61.300 -0.008 0.000 1.126 37 I CB 0.205 38.218 38.000 0.022 0.000 1.018 37 I HN -0.225 nan 8.210 nan 0.000 0.407 38 S N -0.138 115.518 115.700 -0.073 0.000 2.535 38 S HA 0.581 5.051 4.470 0.000 0.000 0.272 38 S C 0.687 175.234 174.600 -0.088 0.000 1.149 38 S CA -0.096 58.053 58.200 -0.084 0.000 0.888 38 S CB 1.530 64.660 63.200 -0.116 0.000 1.110 38 S HN 0.316 nan 8.310 nan 0.000 0.463 39 G N 2.749 111.503 108.800 -0.076 0.000 2.421 39 G HA2 0.015 3.975 3.960 0.000 0.000 0.217 39 G HA3 0.015 3.975 3.960 0.000 0.000 0.217 39 G C 0.346 175.187 174.900 -0.099 0.000 1.143 39 G CA 0.210 45.260 45.100 -0.084 0.000 0.784 39 G HN 0.656 nan 8.290 nan 0.000 0.541 40 N N 1.457 120.104 118.700 -0.088 0.000 2.472 40 N HA 0.227 4.967 4.740 0.000 0.000 0.277 40 N C 0.345 175.798 175.510 -0.095 0.000 1.081 40 N CA 0.042 53.043 53.050 -0.083 0.000 0.973 40 N CB 1.338 39.786 38.487 -0.066 0.000 1.105 40 N HN 0.233 nan 8.380 nan 0.000 0.470 41 T N -0.332 114.169 114.554 -0.088 0.000 2.932 41 T HA 0.219 4.569 4.350 0.000 0.000 0.312 41 T C 0.721 175.384 174.700 -0.061 0.000 1.071 41 T CA -0.489 61.561 62.100 -0.083 0.000 1.128 41 T CB 0.352 69.191 68.868 -0.049 0.000 0.984 41 T HN 0.236 nan 8.240 nan 0.000 0.549 42 L N 2.310 123.507 121.223 -0.043 0.000 2.349 42 L HA 0.386 4.726 4.340 0.000 0.000 0.275 42 L C 0.744 177.592 176.870 -0.037 0.000 1.115 42 L CA -0.349 54.454 54.840 -0.062 0.000 0.820 42 L CB 0.525 42.522 42.059 -0.104 0.000 1.135 42 L HN 0.670 nan 8.230 nan 0.000 0.445 43 K N 2.570 122.940 120.400 -0.049 0.000 2.413 43 K HA 0.648 4.968 4.320 0.000 0.000 0.257 43 K C -0.061 176.510 176.600 -0.049 0.000 0.946 43 K CA -0.488 55.780 56.287 -0.032 0.000 0.823 43 K CB 1.982 34.470 32.500 -0.020 0.000 1.109 43 K HN 0.806 nan 8.250 nan 0.000 0.427 44 G N 1.050 109.819 108.800 -0.052 0.000 2.712 44 G HA2 -0.279 3.681 3.960 0.000 0.000 0.686 44 G HA3 -0.279 3.681 3.960 0.000 0.000 0.686 44 G C 0.748 175.566 174.900 -0.138 0.000 1.321 44 G CA -0.290 44.768 45.100 -0.069 0.000 0.813 44 G HN 0.620 nan 8.290 nan 0.000 0.599 45 T N -1.365 113.095 114.554 -0.157 0.000 2.803 45 T HA -0.157 4.193 4.350 0.000 0.000 0.269 45 T C 2.070 176.665 174.700 -0.174 0.000 1.052 45 T CA 2.149 64.110 62.100 -0.233 0.000 1.136 45 T CB -0.262 68.516 68.868 -0.149 0.000 0.864 45 T HN 1.101 nan 8.240 nan 0.000 0.467 46 E N 2.023 122.157 120.200 -0.109 0.000 2.204 46 E HA -0.201 4.149 4.350 0.000 0.000 0.195 46 E C 1.731 178.271 176.600 -0.099 0.000 0.990 46 E CA 1.379 57.726 56.400 -0.087 0.000 0.821 46 E CB -0.318 29.348 29.700 -0.056 0.000 0.750 46 E HN 0.748 nan 8.360 nan 0.000 0.477 47 E N 0.455 120.586 120.200 -0.114 0.000 2.162 47 E HA 0.021 4.371 4.350 0.000 0.000 0.193 47 E C 2.349 178.857 176.600 -0.153 0.000 0.953 47 E CA 0.618 56.950 56.400 -0.113 0.000 0.849 47 E CB 0.349 29.989 29.700 -0.100 0.000 0.810 47 E HN 0.061 nan 8.360 nan 0.000 0.470 48 V N 1.945 121.729 119.914 -0.217 0.000 2.270 48 V HA -0.229 3.891 4.120 0.000 0.000 0.245 48 V C 2.314 178.185 176.094 -0.373 0.000 1.043 48 V CA 1.406 63.514 62.300 -0.320 0.000 1.014 48 V CB -0.377 31.223 31.823 -0.373 0.000 0.645 48 V HN 0.247 nan 8.190 nan 0.000 0.447 49 I N 0.318 120.652 120.570 -0.394 0.000 2.163 49 I HA -0.160 4.010 4.170 0.000 0.000 0.243 49 I C -0.172 175.717 176.117 -0.379 0.000 1.085 49 I CA 1.719 62.739 61.300 -0.467 0.000 1.347 49 I CB -1.643 36.162 38.000 -0.325 0.000 1.044 49 I HN 0.366 nan 8.210 nan 0.000 0.408 50 P HA -0.205 nan 4.420 nan 0.000 0.218 50 P C 1.665 178.865 177.300 -0.167 0.000 1.148 50 P CA 1.401 64.404 63.100 -0.163 0.000 0.822 50 P CB -0.130 31.512 31.700 -0.096 0.000 0.784 51 F N 0.438 120.211 119.950 -0.296 0.000 2.113 51 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 51 F C 1.933 177.540 175.800 -0.322 0.000 1.103 51 F CA 1.473 59.298 58.000 -0.292 0.000 1.248 51 F CB -1.024 37.780 39.000 -0.328 0.000 0.999 51 F HN -0.271 nan 8.300 nan 0.000 0.475 52 L N 0.252 121.101 121.223 -0.624 0.000 2.017 52 L HA -0.234 4.107 4.340 0.000 0.000 0.208 52 L C 2.476 179.013 176.870 -0.555 0.000 1.073 52 L CA 1.685 56.097 54.840 -0.714 0.000 0.745 52 L CB -0.875 40.576 42.059 -1.013 0.000 0.894 52 L HN 0.081 nan 8.230 nan 0.000 0.432 53 K N 0.223 120.336 120.400 -0.479 0.000 2.074 53 K HA -0.156 4.164 4.320 0.000 0.000 0.209 53 K C 2.155 178.648 176.600 -0.178 0.000 1.048 53 K CA 1.402 57.579 56.287 -0.183 0.000 0.926 53 K CB -0.551 31.874 32.500 -0.124 0.000 0.713 53 K HN 0.433 nan 8.250 nan 0.000 0.444 54 G N 0.894 109.533 108.800 -0.269 0.000 2.421 54 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 54 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 54 G C 1.575 176.281 174.900 -0.324 0.000 1.171 54 G CA 0.749 45.693 45.100 -0.260 0.000 0.775 54 G HN 0.108 nan 8.290 nan 0.000 0.543 55 V N 1.064 120.692 119.914 -0.477 0.000 2.343 55 V HA -0.174 3.946 4.120 0.000 0.000 0.247 55 V C 3.144 179.154 176.094 -0.140 0.000 1.051 55 V CA 2.278 64.290 62.300 -0.479 0.000 1.036 55 V CB -0.925 30.536 31.823 -0.602 0.000 0.654 55 V HN 0.388 nan 8.190 nan 0.000 0.451 56 T N 0.277 114.835 114.554 0.007 0.000 2.803 56 T HA -0.205 4.145 4.350 0.000 0.000 0.269 56 T C 1.977 176.738 174.700 0.101 0.000 1.052 56 T CA 2.010 64.202 62.100 0.152 0.000 1.136 56 T CB -0.508 68.430 68.868 0.116 0.000 0.864 56 T HN 0.800 nan 8.240 nan 0.000 0.467 57 T N 0.399 114.962 114.554 0.016 0.000 2.977 57 T HA -0.057 4.293 4.350 0.000 0.000 0.271 57 T C 1.596 176.335 174.700 0.065 0.000 1.105 57 T CA 0.729 62.845 62.100 0.026 0.000 1.116 57 T CB -0.225 68.635 68.868 -0.014 0.000 0.878 57 T HN 0.369 nan 8.240 nan 0.000 0.509 58 R N 0.357 120.889 120.500 0.054 0.000 2.586 58 R HA 0.426 4.766 4.340 0.000 0.000 0.336 58 R C -0.812 175.740 176.300 0.420 0.000 1.060 58 R CA -0.220 55.971 56.100 0.152 0.000 1.079 58 R CB 0.980 31.162 30.300 -0.197 0.000 1.317 58 R HN 0.268 nan 8.270 nan 0.000 0.568 59 V N 0.501 120.622 119.914 0.346 0.000 2.459 59 V HA 0.344 4.464 4.120 0.000 0.000 0.295 59 V C 0.617 176.849 176.094 0.231 0.000 1.029 59 V CA -0.214 62.303 62.300 0.361 0.000 0.874 59 V CB 1.580 33.653 31.823 0.416 0.000 0.985 59 V HN 0.256 nan 8.190 nan 0.000 0.438 60 A N 3.855 126.782 122.820 0.178 0.000 2.014 60 A HA 0.371 4.691 4.320 0.000 0.000 0.210 60 A C 0.665 178.309 177.584 0.100 0.000 1.188 60 A CA 0.452 52.562 52.037 0.121 0.000 0.731 60 A CB 0.280 19.333 19.000 0.088 0.000 0.858 60 A HN 0.783 nan 8.150 nan 0.000 0.464 61 E N -1.206 119.055 120.200 0.101 0.000 2.390 61 E HA 0.528 4.878 4.350 0.000 0.000 0.280 61 E C -2.170 174.491 176.600 0.101 0.000 0.992 61 E CA -0.500 55.953 56.400 0.087 0.000 0.790 61 E CB 2.124 31.852 29.700 0.046 0.000 1.248 61 E HN -0.015 nan 8.360 nan 0.000 0.447 62 V N 2.644 122.635 119.914 0.129 0.000 2.789 62 V HA 0.519 4.639 4.120 0.000 0.000 0.311 62 V C -0.871 175.309 176.094 0.142 0.000 1.073 62 V CA -0.879 61.527 62.300 0.176 0.000 0.921 62 V CB 2.022 34.040 31.823 0.325 0.000 1.009 62 V HN 0.680 nan 8.190 nan 0.000 0.426 63 N N 3.132 121.910 118.700 0.129 0.000 2.410 63 N HA 0.621 5.361 4.740 0.000 0.000 0.287 63 N C -1.076 174.512 175.510 0.130 0.000 1.044 63 N CA -0.422 52.688 53.050 0.099 0.000 0.881 63 N CB 1.351 39.862 38.487 0.039 0.000 1.405 63 N HN 0.599 nan 8.380 nan 0.000 0.490 67 T N -0.765 113.940 114.554 0.252 0.000 2.900 67 T HA 0.836 5.186 4.350 0.000 0.000 0.295 67 T C -0.889 173.985 174.700 0.289 0.000 1.044 67 T CA -0.679 61.594 62.100 0.288 0.000 0.995 67 T CB 1.850 70.909 68.868 0.318 0.000 1.072 67 T HN 0.833 nan 8.240 nan 0.000 0.473 68 T N 1.831 116.485 114.554 0.167 0.000 2.928 68 T HA 0.624 4.974 4.350 0.000 0.000 0.296 68 T C -1.004 173.677 174.700 -0.032 0.000 1.000 68 T CA -0.620 61.562 62.100 0.136 0.000 0.989 68 T CB 1.532 70.494 68.868 0.157 0.000 1.005 68 T HN 0.720 nan 8.240 nan 0.000 0.442 69 V N 2.888 122.759 119.914 -0.072 0.000 2.577 69 V HA 0.569 4.689 4.120 0.000 0.000 0.303 69 V C -0.335 175.754 176.094 -0.009 0.000 1.042 69 V CA -0.713 61.511 62.300 -0.128 0.000 0.872 69 V CB 1.923 33.571 31.823 -0.290 0.000 0.998 69 V HN 0.940 nan 8.190 nan 0.000 0.423 70 E N 3.706 123.894 120.200 -0.022 0.000 2.731 70 E HA 0.282 4.632 4.350 0.000 0.000 0.248 70 E C -1.252 175.338 176.600 -0.017 0.000 1.084 70 E CA -0.657 55.753 56.400 0.017 0.000 0.776 70 E CB 0.914 30.630 29.700 0.026 0.000 1.404 70 E HN 0.687 nan 8.360 nan 0.000 0.395 71 Y N 4.927 125.149 120.300 -0.131 0.000 2.904 71 Y HA -0.021 4.529 4.550 -0.000 0.000 0.336 71 Y C -1.305 174.516 175.900 -0.132 0.000 1.263 71 Y CA -0.381 57.592 58.100 -0.212 0.000 1.547 71 Y CB 0.837 39.155 38.460 -0.237 0.000 1.272 71 Y HN 0.465 nan 8.280 nan 0.000 0.596 72 P HA 0.098 nan 4.420 nan 0.000 0.255 72 P C -0.679 176.245 177.300 -0.626 0.000 1.301 72 P CA 0.507 62.855 63.100 -1.252 0.000 0.817 72 P CB 0.279 31.386 31.700 -0.988 0.000 1.259 73 R N 0.295 120.577 120.500 -0.364 0.000 2.598 73 R HA 0.768 5.108 4.340 0.000 0.000 0.279 73 R C -0.251 175.899 176.300 -0.249 0.000 0.984 73 R CA -0.508 55.429 56.100 -0.271 0.000 0.999 73 R CB 1.781 32.030 30.300 -0.086 0.000 1.114 73 R HN 0.015 nan 8.270 nan 0.000 0.493 74 A N 0.586 123.243 122.820 -0.270 0.000 2.609 74 A HA 0.706 5.026 4.320 0.000 0.000 0.291 74 A C -1.310 176.270 177.584 -0.007 0.000 1.096 74 A CA -0.690 51.262 52.037 -0.142 0.000 0.684 74 A CB 1.897 20.764 19.000 -0.223 0.000 1.282 74 A HN 0.719 nan 8.150 nan 0.000 0.412 75 S N -0.937 114.839 115.700 0.126 0.000 2.570 75 S HA 0.902 5.372 4.470 0.000 0.000 0.270 75 S C -0.421 174.410 174.600 0.385 0.000 1.149 75 S CA -0.183 58.178 58.200 0.268 0.000 0.837 75 S CB 1.414 64.708 63.200 0.155 0.000 1.124 75 S HN 2.353 nan 8.310 nan 0.000 0.465 76 G N 0.125 109.261 108.800 0.561 0.000 2.746 76 G HA2 0.583 4.543 3.960 0.000 0.000 0.297 76 G HA3 0.583 4.543 3.960 0.000 0.000 0.297 76 G C -1.700 173.516 174.900 0.528 0.000 1.426 76 G CA -0.688 44.761 45.100 0.581 0.000 0.989 76 G HN 0.960 nan 8.290 nan 0.000 0.520 77 V N 3.275 123.375 119.914 0.310 0.000 2.370 77 V HA 0.780 4.900 4.120 0.000 0.000 0.279 77 V C -0.298 175.887 176.094 0.153 0.000 1.029 77 V CA -0.407 62.004 62.300 0.184 0.000 0.870 77 V CB 0.579 32.407 31.823 0.009 0.000 0.984 77 V HN 0.823 nan 8.190 nan 0.000 0.451 78 W N 4.009 125.148 121.300 -0.268 0.000 2.988 78 W HA 0.746 5.406 4.660 0.000 0.000 0.355 78 W C -1.524 174.852 176.519 -0.239 0.000 1.233 78 W CA -1.195 55.934 57.345 -0.360 0.000 1.176 78 W CB 1.413 30.380 29.460 -0.823 0.000 1.477 78 W HN 0.488 nan 8.180 nan 0.000 0.582 82 T N -0.049 114.419 114.554 -0.144 0.000 2.813 82 T HA 0.055 4.405 4.350 0.000 0.000 0.297 82 T C 1.519 176.303 174.700 0.140 0.000 1.036 82 T CA 0.334 62.438 62.100 0.007 0.000 1.044 82 T CB 1.190 69.980 68.868 -0.130 0.000 0.993 82 T HN 0.677 nan 8.240 nan 0.000 0.535 83 T N -1.451 113.285 114.554 0.303 0.000 3.051 83 T HA 0.017 4.367 4.350 0.000 0.000 0.269 83 T C 1.381 176.178 174.700 0.161 0.000 1.127 83 T CA 0.606 62.852 62.100 0.244 0.000 1.107 83 T CB -0.300 68.748 68.868 0.300 0.000 0.898 83 T HN 0.723 nan 8.240 nan 0.000 0.517 84 K N 0.518 121.006 120.400 0.147 0.000 2.393 84 K HA 0.351 4.671 4.320 0.000 0.000 0.193 84 K C 1.563 178.141 176.600 -0.036 0.000 1.026 84 K CA 0.385 56.667 56.287 -0.007 0.000 1.064 84 K CB 0.275 32.705 32.500 -0.115 0.000 0.833 84 K HN 0.503 nan 8.250 nan 0.000 0.521 85 G N 1.228 110.004 108.800 -0.039 0.000 2.179 85 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 85 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 85 G C 0.169 174.972 174.900 -0.161 0.000 0.990 85 G CA -0.190 44.861 45.100 -0.082 0.000 0.646 85 G HN 0.232 nan 8.290 nan 0.000 0.517 86 T N 1.375 115.787 114.554 -0.237 0.000 2.870 86 T HA 0.460 4.810 4.350 0.000 0.000 0.300 86 T C 0.046 174.420 174.700 -0.543 0.000 0.989 86 T CA 0.183 62.024 62.100 -0.432 0.000 1.139 86 T CB 1.767 70.265 68.868 -0.617 0.000 0.920 86 T HN 0.562 nan 8.240 nan 0.000 0.537 87 L N 5.636 126.569 121.223 -0.482 0.000 2.262 87 L HA 0.441 4.781 4.340 0.000 0.000 0.288 87 L C -1.317 175.281 176.870 -0.453 0.000 1.035 87 L CA -0.537 54.074 54.840 -0.382 0.000 0.820 87 L CB -0.149 41.778 42.059 -0.220 0.000 1.204 87 L HN 0.511 nan 8.230 nan 0.000 0.424 88 Y N 2.604 122.747 120.300 -0.263 0.000 2.334 88 Y HA 0.562 5.112 4.550 0.000 0.000 0.328 88 Y C 0.668 176.414 175.900 -0.256 0.000 1.130 88 Y CA -0.574 57.403 58.100 -0.205 0.000 1.163 88 Y CB 1.637 39.976 38.460 -0.202 0.000 1.207 88 Y HN 0.489 nan 8.280 nan 0.000 0.471 89 T N 5.004 119.557 114.554 -0.001 0.000 2.779 89 T HA 0.652 5.002 4.350 0.000 0.000 0.280 89 T C -0.793 173.787 174.700 -0.201 0.000 0.987 89 T CA -0.589 61.430 62.100 -0.136 0.000 0.966 89 T CB 0.539 69.365 68.868 -0.072 0.000 0.933 89 T HN 0.234 nan 8.240 nan 0.000 0.442 90 L N 2.043 123.036 121.223 -0.383 0.000 2.341 90 L HA 0.508 4.848 4.340 0.000 0.000 0.267 90 L C -0.011 176.858 176.870 -0.002 0.000 1.009 90 L CA -0.754 53.847 54.840 -0.398 0.000 0.819 90 L CB 1.713 43.326 42.059 -0.742 0.000 1.323 90 L HN 0.708 nan 8.230 nan 0.000 0.425 91 H N 1.553 120.587 119.070 -0.060 0.000 2.953 91 H HA 0.414 4.970 4.556 0.000 0.000 0.290 91 H C -1.031 174.322 175.328 0.041 0.000 1.113 91 H CA -0.801 55.278 56.048 0.051 0.000 1.454 91 H CB 0.739 30.505 29.762 0.007 0.000 1.525 91 H HN 0.605 nan 8.280 nan 0.000 0.505 92 N N 3.259 122.087 118.700 0.213 0.000 2.514 92 N HA 0.089 4.829 4.740 0.000 0.000 0.277 92 N C -0.965 174.405 175.510 -0.233 0.000 1.126 92 N CA -0.147 52.867 53.050 -0.060 0.000 0.978 92 N CB 0.759 39.186 38.487 -0.101 0.000 1.106 92 N HN 0.390 nan 8.380 nan 0.000 0.461 93 F N 3.031 122.704 119.950 -0.460 0.000 2.420 93 F HA 0.588 5.115 4.527 0.000 0.000 0.342 93 F C -1.199 174.393 175.800 -0.348 0.000 1.113 93 F CA -0.756 57.062 58.000 -0.304 0.000 1.059 93 F CB 0.360 39.209 39.000 -0.250 0.000 1.128 93 F HN 0.305 nan 8.300 nan 0.000 0.475 94 F N 4.632 124.062 119.950 -0.867 0.000 2.563 94 F HA 0.634 5.161 4.527 -0.000 0.000 0.316 94 F C -0.232 175.059 175.800 -0.847 0.000 1.076 94 F CA -0.941 56.692 58.000 -0.612 0.000 0.921 94 F CB 1.969 40.732 39.000 -0.394 0.000 1.209 94 F HN 0.301 nan 8.300 nan 0.000 0.462 95 R N 2.224 122.624 120.500 -0.167 0.000 2.664 95 R HA 0.822 5.162 4.340 0.000 0.000 0.286 95 R C -1.408 174.833 176.300 -0.098 0.000 0.967 95 R CA -0.983 55.018 56.100 -0.165 0.000 0.933 95 R CB 2.115 32.396 30.300 -0.032 0.000 1.146 95 R HN 0.564 nan 8.270 nan 0.000 0.468 96 L N 1.178 122.244 121.223 -0.262 0.000 2.323 96 L HA 0.546 4.886 4.340 0.000 0.000 0.265 96 L C -0.506 176.243 176.870 -0.202 0.000 1.012 96 L CA -0.860 53.842 54.840 -0.230 0.000 0.820 96 L CB 1.910 43.687 42.059 -0.470 0.000 1.334 96 L HN 0.747 nan 8.230 nan 0.000 0.427 97 D N -0.968 119.473 120.400 0.068 0.000 2.867 97 D HA 0.198 4.838 4.640 0.000 0.000 0.308 97 D C 0.262 176.764 176.300 0.336 0.000 1.202 97 D CA -0.593 53.512 54.000 0.175 0.000 1.035 97 D CB 0.698 41.563 40.800 0.108 0.000 1.427 97 D HN 0.395 nan 8.370 nan 0.000 0.570 98 E N -0.387 119.970 120.200 0.263 0.000 2.265 98 E HA -0.073 4.277 4.350 0.000 0.000 0.196 98 E C 0.990 177.690 176.600 0.168 0.000 0.996 98 E CA 1.214 57.741 56.400 0.213 0.000 0.832 98 E CB -0.045 29.733 29.700 0.130 0.000 0.756 98 E HN 0.507 nan 8.360 nan 0.000 0.491 99 E N -0.612 119.683 120.200 0.158 0.000 2.479 99 E HA 0.225 4.575 4.350 0.000 0.000 0.193 99 E C 0.839 177.519 176.600 0.134 0.000 1.049 99 E CA 0.220 56.693 56.400 0.122 0.000 0.870 99 E CB 0.711 30.479 29.700 0.113 0.000 0.944 99 E HN 0.247 nan 8.360 nan 0.000 0.492 100 G N 1.601 110.525 108.800 0.207 0.000 2.348 100 G HA2 -0.184 3.776 3.960 0.000 0.000 0.199 100 G HA3 -0.184 3.776 3.960 0.000 0.000 0.199 100 G C -0.669 174.340 174.900 0.182 0.000 1.235 100 G CA -0.791 44.427 45.100 0.198 0.000 1.264 100 G HN 0.084 nan 8.290 nan 0.000 0.543 101 I N 1.668 122.308 120.570 0.116 0.000 2.452 101 I HA 0.346 4.516 4.170 0.000 0.000 0.287 101 I C 1.305 177.591 176.117 0.281 0.000 1.079 101 I CA 0.163 61.562 61.300 0.164 0.000 1.387 101 I CB 1.507 39.598 38.000 0.152 0.000 1.404 101 I HN 0.348 nan 8.210 nan 0.000 0.522 102 V N 7.825 127.871 119.914 0.219 0.000 3.635 102 V HA 0.183 4.303 4.120 0.000 0.000 0.266 102 V C -0.678 175.588 176.094 0.286 0.000 1.316 102 V CA 0.265 62.697 62.300 0.220 0.000 1.060 102 V CB 0.293 32.207 31.823 0.151 0.000 0.820 102 V HN 0.672 nan 8.190 nan 0.000 0.447 103 Y N -0.822 119.553 120.300 0.125 0.000 2.479 103 Y HA 0.640 5.190 4.550 -0.000 0.000 0.338 103 Y C -1.122 174.842 175.900 0.106 0.000 1.055 103 Y CA -0.911 57.259 58.100 0.117 0.000 1.023 103 Y CB 2.218 40.748 38.460 0.115 0.000 1.287 103 Y HN -0.215 nan 8.280 nan 0.000 0.447 104 V N 4.733 124.466 119.914 -0.302 0.000 2.577 104 V HA 0.338 4.458 4.120 0.000 0.000 0.303 104 V C -1.713 174.068 176.094 -0.520 0.000 1.042 104 V CA -0.824 61.276 62.300 -0.333 0.000 0.872 104 V CB 2.076 33.864 31.823 -0.057 0.000 0.998 104 V HN 0.737 nan 8.190 nan 0.000 0.423 105 W N 9.425 130.435 121.300 -0.483 0.000 2.563 105 W HA 0.630 5.290 4.660 0.000 0.000 0.301 105 W C -2.967 173.417 176.519 -0.226 0.000 1.006 105 W CA -2.666 54.475 57.345 -0.341 0.000 1.382 105 W CB 1.595 31.063 29.460 0.013 0.000 1.262 105 W HN 0.390 nan 8.180 nan 0.000 0.403 109 D N 4.628 125.143 120.400 0.191 0.000 2.458 109 D HA 0.177 4.817 4.640 0.000 0.000 0.243 109 D C -1.352 175.047 176.300 0.164 0.000 1.146 109 D CA -0.980 53.097 54.000 0.128 0.000 0.877 109 D CB 1.173 42.016 40.800 0.071 0.000 1.176 109 D HN 0.195 nan 8.370 nan 0.000 0.461 110 P HA -0.103 nan 4.420 nan 0.000 0.225 110 P C 0.700 178.044 177.300 0.073 0.000 1.156 110 P CA 0.828 63.981 63.100 0.089 0.000 0.787 110 P CB 0.292 32.028 31.700 0.059 0.000 0.802 111 K N 0.551 120.986 120.400 0.058 0.000 2.009 111 K HA -0.088 4.233 4.320 0.000 0.000 0.210 111 K C 2.313 178.930 176.600 0.029 0.000 1.049 111 K CA 1.705 58.011 56.287 0.031 0.000 0.929 111 K CB -0.712 31.795 32.500 0.011 0.000 0.714 111 K HN 0.040 nan 8.250 nan 0.000 0.440 112 A N 1.471 124.317 122.820 0.042 0.000 2.019 112 A HA -0.037 4.283 4.320 0.000 0.000 0.219 112 A C 1.428 179.073 177.584 0.102 0.000 1.164 112 A CA 0.800 52.841 52.037 0.007 0.000 0.644 112 A CB -0.369 18.576 19.000 -0.091 0.000 0.805 112 A HN 0.043 nan 8.150 nan 0.000 0.449 116 N N 0.706 119.414 118.700 0.015 0.000 2.839 116 N HA 0.177 4.917 4.740 0.000 0.000 0.230 116 N C -2.609 172.932 175.510 0.052 0.000 1.388 116 N CA -1.194 51.870 53.050 0.025 0.000 0.747 116 N CB 1.274 39.768 38.487 0.012 0.000 1.411 116 N HN -0.170 nan 8.380 nan 0.000 0.556 117 P HA -0.052 nan 4.420 nan 0.000 0.215 117 P C 0.650 177.981 177.300 0.053 0.000 1.153 117 P CA 1.063 64.186 63.100 0.038 0.000 0.853 117 P CB 0.507 32.221 31.700 0.023 0.000 0.788 118 D N -0.676 119.758 120.400 0.057 0.000 2.144 118 D HA -0.105 4.535 4.640 0.000 0.000 0.199 118 D C 2.000 178.370 176.300 0.118 0.000 0.984 118 D CA 1.431 55.474 54.000 0.073 0.000 0.834 118 D CB -0.774 40.061 40.800 0.058 0.000 0.955 118 D HN 0.073 nan 8.370 nan 0.000 0.465 119 A N 0.788 123.688 122.820 0.133 0.000 1.940 119 A HA -0.167 4.153 4.320 0.000 0.000 0.219 119 A C 2.139 179.912 177.584 0.314 0.000 1.176 119 A CA 1.005 53.166 52.037 0.207 0.000 0.631 119 A CB -0.669 18.425 19.000 0.158 0.000 0.814 119 A HN 0.236 nan 8.150 nan 0.000 0.446 120 L N -0.674 120.697 121.223 0.248 0.000 1.994 120 L HA -0.120 4.220 4.340 0.000 0.000 0.208 120 L C 2.212 179.195 176.870 0.189 0.000 1.071 120 L CA 2.103 57.054 54.840 0.185 0.000 0.745 120 L CB -0.538 41.479 42.059 -0.071 0.000 0.892 120 L HN 0.369 nan 8.230 nan 0.000 0.431 121 I N -0.482 120.162 120.570 0.124 0.000 2.286 121 I HA -0.299 3.871 4.170 0.000 0.000 0.248 121 I C 2.435 178.641 176.117 0.147 0.000 1.115 121 I CA 1.537 62.900 61.300 0.105 0.000 1.392 121 I CB -0.433 37.609 38.000 0.069 0.000 1.065 121 I HN 0.460 nan 8.210 nan 0.000 0.418 122 Q N -1.285 118.641 119.800 0.211 0.000 2.084 122 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 122 Q C 2.034 178.228 176.000 0.323 0.000 0.978 122 Q CA 2.189 58.157 55.803 0.275 0.000 0.844 122 Q CB -0.498 28.434 28.738 0.325 0.000 0.898 122 Q HN 0.716 nan 8.270 nan 0.000 0.426 123 W N 1.061 122.463 121.300 0.169 0.000 2.409 123 W HA -0.083 4.577 4.660 0.000 0.000 0.299 123 W C 1.433 177.898 176.519 -0.090 0.000 1.203 123 W CA 0.988 58.316 57.345 -0.028 0.000 1.298 123 W CB -0.231 29.336 29.460 0.178 0.000 1.127 123 W HN 0.001 nan 8.180 nan 0.000 0.528 124 L N 0.303 121.474 121.223 -0.087 0.000 2.017 124 L HA -0.235 4.105 4.340 0.000 0.000 0.208 124 L C 2.786 179.567 176.870 -0.149 0.000 1.073 124 L CA 2.306 57.004 54.840 -0.238 0.000 0.745 124 L CB -1.402 40.674 42.059 0.028 0.000 0.894 124 L HN 0.167 nan 8.230 nan 0.000 0.432 125 T N -4.060 110.473 114.554 -0.036 0.000 3.035 125 T HA 0.127 4.477 4.350 0.000 0.000 0.259 125 T C 1.579 176.250 174.700 -0.048 0.000 1.078 125 T CA 0.648 62.748 62.100 0.001 0.000 1.132 125 T CB 0.277 69.170 68.868 0.043 0.000 0.900 125 T HN 0.493 nan 8.240 nan 0.000 0.480 126 G N 0.979 109.728 108.800 -0.084 0.000 2.184 126 G HA2 -0.070 3.890 3.960 0.000 0.000 0.264 126 G HA3 -0.070 3.890 3.960 0.000 0.000 0.264 126 G C 0.214 175.161 174.900 0.079 0.000 0.975 126 G CA 0.510 45.570 45.100 -0.068 0.000 0.642 126 G HN 1.116 nan 8.290 nan 0.000 0.536 127 K N 0.895 121.347 120.400 0.087 0.000 2.248 127 K HA 0.581 4.901 4.320 0.000 0.000 0.281 127 K C 0.927 177.605 176.600 0.130 0.000 1.054 127 K CA 0.292 56.635 56.287 0.093 0.000 0.903 127 K CB 0.060 32.599 32.500 0.064 0.000 1.077 127 K HN 0.727 nan 8.250 nan 0.000 0.474 128 D N -0.412 120.061 120.400 0.122 0.000 2.945 128 D HA -0.180 4.460 4.640 0.000 0.000 0.225 128 D C -0.089 176.309 176.300 0.164 0.000 1.158 128 D CA 1.194 55.263 54.000 0.115 0.000 0.805 128 D CB -1.710 39.141 40.800 0.085 0.000 1.098 128 D HN 0.782 nan 8.370 nan 0.000 0.426 129 Y N 0.000 120.340 120.300 0.067 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.153 58.100 0.089 0.000 1.940 129 Y CB 0.000 38.525 38.460 0.107 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758