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 1m8t_1_D DATA FIRST_RESID 1 DATA SEQUENCE HLVQFNGMIR cTIPGSIPWW DYSDYGcYcG SGGSGTPVDE LDRccQVHDN DATA SEQUENCE cYTQAQQLTE cXXXXXSPYS KRYSYDcSEG TLTcKADNDE cAAFVcDcDR DATA SEQUENCE VAAIcFAGAP YNKENINIDT TTRc 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.368 175.328 0.066 0.000 0.993 1 H CA 0.000 55.974 56.048 -0.123 0.000 1.023 1 H CB 0.000 29.652 29.762 -0.183 0.000 1.292 2 L N 3.830 125.283 121.223 0.384 0.000 2.043 2 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 2 L C 2.555 179.717 176.870 0.487 0.000 1.075 2 L CA 1.869 57.018 54.840 0.515 0.000 0.752 2 L CB -0.680 41.646 42.059 0.446 0.000 0.891 2 L HN 0.565 nan 8.230 nan 0.000 0.432 3 V N -1.094 119.128 119.914 0.512 0.000 2.490 3 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 3 V C 2.381 178.556 176.094 0.134 0.000 1.061 3 V CA 1.572 63.983 62.300 0.184 0.000 1.064 3 V CB -0.521 31.249 31.823 -0.088 0.000 0.670 3 V HN 0.570 nan 8.190 nan 0.000 0.461 4 Q N -1.253 118.613 119.800 0.110 0.000 2.212 4 Q HA -0.058 4.282 4.340 -0.000 0.000 0.199 4 Q C 2.142 178.221 176.000 0.133 0.000 0.950 4 Q CA 1.217 57.044 55.803 0.040 0.000 0.863 4 Q CB -0.153 28.438 28.738 -0.246 0.000 0.944 4 Q HN 0.712 nan 8.270 nan 0.000 0.465 5 F N 1.780 121.778 119.950 0.079 0.000 2.171 5 F HA -0.292 4.235 4.527 -0.000 0.000 0.300 5 F C 1.984 177.803 175.800 0.032 0.000 1.090 5 F CA 1.070 59.105 58.000 0.060 0.000 1.293 5 F CB 0.125 39.208 39.000 0.139 0.000 1.013 5 F HN 0.149 nan 8.300 nan 0.000 0.486 6 N N 0.358 119.142 118.700 0.140 0.000 2.069 6 N HA -0.150 4.589 4.740 -0.000 0.000 0.191 6 N C 1.976 177.549 175.510 0.106 0.000 1.031 6 N CA 1.741 54.842 53.050 0.084 0.000 0.852 6 N CB -0.698 37.913 38.487 0.207 0.000 1.018 6 N HN 0.293 nan 8.380 nan 0.000 0.423 7 G N 0.058 108.950 108.800 0.153 0.000 2.408 7 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 7 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 7 G C 1.470 176.495 174.900 0.207 0.000 1.150 7 G CA 0.648 45.875 45.100 0.212 0.000 0.776 7 G HN 0.271 nan 8.290 nan 0.000 0.542 8 M N -0.023 119.641 119.600 0.106 0.000 2.132 8 M HA 0.064 4.544 4.480 -0.000 0.000 0.263 8 M C 2.585 178.915 176.300 0.050 0.000 1.065 8 M CA 1.161 56.515 55.300 0.090 0.000 1.122 8 M CB -0.392 32.225 32.600 0.029 0.000 1.365 8 M HN 0.184 nan 8.290 nan 0.000 0.411 9 I N -0.386 120.159 120.570 -0.041 0.000 2.286 9 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 9 I C 2.582 178.707 176.117 0.013 0.000 1.115 9 I CA 1.114 62.352 61.300 -0.103 0.000 1.392 9 I CB -0.489 37.374 38.000 -0.227 0.000 1.065 9 I HN 0.295 nan 8.210 nan 0.000 0.418 10 R N -0.101 120.435 120.500 0.061 0.000 2.127 10 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 10 R C 2.432 178.778 176.300 0.077 0.000 1.134 10 R CA 1.603 57.753 56.100 0.083 0.000 0.975 10 R CB -0.818 29.548 30.300 0.110 0.000 0.865 10 R HN 0.485 nan 8.270 nan 0.000 0.447 11 c N 0.364 119.019 118.600 0.090 0.000 2.462 11 c HA -0.096 4.473 4.570 -0.000 0.000 0.278 11 c C 3.032 177.155 174.090 0.055 0.000 1.253 11 c CA 1.765 58.146 56.329 0.086 0.000 1.713 11 c CB -0.853 41.735 42.510 0.130 0.000 2.049 11 c HN 0.661 nan 8.230 nan 0.000 0.477 12 T N -1.677 112.900 114.554 0.039 0.000 3.043 12 T HA 0.198 4.548 4.350 -0.000 0.000 0.263 12 T C 0.700 175.416 174.700 0.026 0.000 1.094 12 T CA 0.846 62.960 62.100 0.024 0.000 1.127 12 T CB -0.332 68.539 68.868 0.004 0.000 0.905 12 T HN 0.538 nan 8.240 nan 0.000 0.490 13 I N 1.586 122.176 120.570 0.034 0.000 2.862 13 I HA 0.308 4.478 4.170 -0.000 0.000 0.285 13 I C -2.268 173.876 176.117 0.044 0.000 1.339 13 I CA -2.347 58.979 61.300 0.044 0.000 1.002 13 I CB 2.026 40.073 38.000 0.077 0.000 1.618 13 I HN -0.114 nan 8.210 nan 0.000 0.593 14 P HA -0.181 nan 4.420 nan 0.000 0.217 14 P C 1.655 178.970 177.300 0.025 0.000 1.151 14 P CA 1.304 64.424 63.100 0.033 0.000 0.849 14 P CB 0.275 31.992 31.700 0.027 0.000 0.787 15 G N -1.180 107.625 108.800 0.009 0.000 2.920 15 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.208 15 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.208 15 G C 0.451 175.336 174.900 -0.026 0.000 1.159 15 G CA 0.170 45.266 45.100 -0.007 0.000 0.784 15 G HN 0.404 nan 8.290 nan 0.000 0.535 16 S N -0.301 115.391 115.700 -0.013 0.000 2.617 16 S HA 0.575 5.044 4.470 -0.000 0.000 0.269 16 S C -0.112 174.477 174.600 -0.019 0.000 1.292 16 S CA -0.573 57.604 58.200 -0.038 0.000 1.010 16 S CB 1.473 64.707 63.200 0.057 0.000 0.944 16 S HN 0.070 nan 8.310 nan 0.000 0.536 17 I N 2.770 123.280 120.570 -0.099 0.000 2.668 17 I HA 0.264 4.433 4.170 -0.000 0.000 0.276 17 I C -1.878 174.082 176.117 -0.262 0.000 1.139 17 I CA -2.361 58.859 61.300 -0.133 0.000 1.133 17 I CB 1.598 39.481 38.000 -0.194 0.000 1.327 17 I HN 0.498 nan 8.210 nan 0.000 0.520 18 P HA -0.242 nan 4.420 nan 0.000 0.214 18 P C 1.682 179.003 177.300 0.036 0.000 1.172 18 P CA 1.882 65.050 63.100 0.114 0.000 0.925 18 P CB -0.295 31.484 31.700 0.131 0.000 0.793 19 W N -1.330 120.051 121.300 0.136 0.000 2.436 19 W HA -0.122 4.538 4.660 -0.001 0.000 0.261 19 W C 1.809 178.469 176.519 0.236 0.000 1.222 19 W CA 0.529 57.971 57.345 0.161 0.000 1.191 19 W CB -1.811 27.740 29.460 0.153 0.000 1.132 19 W HN 0.222 nan 8.180 nan 0.000 0.596 20 W N 1.889 122.711 121.300 -0.796 0.000 3.127 20 W HA -0.041 4.619 4.660 -0.001 0.000 0.248 20 W C 1.400 177.670 176.519 -0.415 0.000 1.058 20 W CA 0.705 57.625 57.345 -0.708 0.000 1.783 20 W CB -0.428 28.302 29.460 -1.216 0.000 1.030 20 W HN -0.299 nan 8.180 nan 0.000 0.653 21 D N 0.658 120.699 120.400 -0.599 0.000 2.149 21 D HA -0.184 4.455 4.640 -0.000 0.000 0.198 21 D C 0.739 176.576 176.300 -0.772 0.000 0.990 21 D CA 1.723 55.239 54.000 -0.806 0.000 0.839 21 D CB -0.472 39.688 40.800 -1.066 0.000 0.948 21 D HN 0.250 nan 8.370 nan 0.000 0.460 22 Y N -0.491 119.706 120.300 -0.172 0.000 2.696 22 Y HA 0.217 4.767 4.550 -0.000 0.000 0.260 22 Y C 1.634 177.511 175.900 -0.038 0.000 1.165 22 Y CA -0.383 57.648 58.100 -0.115 0.000 1.189 22 Y CB 0.090 38.500 38.460 -0.083 0.000 1.180 22 Y HN -0.102 nan 8.280 nan 0.000 0.538 23 S N -1.652 114.060 115.700 0.020 0.000 2.486 23 S HA 0.054 4.524 4.470 -0.000 0.000 0.220 23 S C 0.426 175.053 174.600 0.045 0.000 1.011 23 S CA 0.436 58.684 58.200 0.081 0.000 0.921 23 S CB 0.357 63.628 63.200 0.118 0.000 0.785 23 S HN 0.247 nan 8.310 nan 0.000 0.517 24 D N 0.029 120.408 120.400 -0.035 0.000 2.714 24 D HA 0.317 4.957 4.640 -0.000 0.000 0.264 24 D C -1.804 174.476 176.300 -0.034 0.000 1.231 24 D CA -0.459 53.517 54.000 -0.040 0.000 0.802 24 D CB 0.285 41.024 40.800 -0.102 0.000 1.319 24 D HN 0.315 nan 8.370 nan 0.000 0.528 25 Y N 1.531 121.765 120.300 -0.111 0.000 2.477 25 Y HA 0.534 5.084 4.550 -0.000 0.000 0.347 25 Y C 0.876 176.720 175.900 -0.094 0.000 0.981 25 Y CA 0.624 58.642 58.100 -0.138 0.000 1.033 25 Y CB 1.693 40.072 38.460 -0.136 0.000 1.245 25 Y HN 0.425 nan 8.280 nan 0.000 0.455 26 G N 2.316 110.870 108.800 -0.410 0.000 2.581 26 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.291 26 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.291 26 G C 0.751 175.599 174.900 -0.087 0.000 1.277 26 G CA 0.204 45.195 45.100 -0.182 0.000 0.959 26 G HN 0.964 nan 8.290 nan 0.000 0.554 27 c N -1.675 116.901 118.600 -0.039 0.000 2.611 27 c HA 0.376 4.945 4.570 -0.000 0.000 0.282 27 c C 2.252 176.146 174.090 -0.327 0.000 1.321 27 c CA 1.430 57.639 56.329 -0.200 0.000 1.747 27 c CB -0.988 41.354 42.510 -0.280 0.000 2.124 27 c HN 0.514 nan 8.230 nan 0.000 0.531 28 Y N -0.781 119.554 120.300 0.059 0.000 2.558 28 Y HA 0.213 4.762 4.550 -0.000 0.000 0.273 28 Y C 1.628 177.596 175.900 0.113 0.000 1.100 28 Y CA -0.139 58.012 58.100 0.085 0.000 1.276 28 Y CB -0.395 38.118 38.460 0.089 0.000 1.196 28 Y HN 0.075 nan 8.280 nan 0.000 0.527 29 c N 2.630 121.384 118.600 0.258 0.000 2.667 29 c HA 0.542 5.112 4.570 -0.000 0.000 0.392 29 c C 1.085 175.280 174.090 0.174 0.000 1.332 29 c CA 0.384 56.843 56.329 0.215 0.000 1.594 29 c CB -1.765 40.855 42.510 0.184 0.000 2.345 29 c HN 0.729 nan 8.230 nan 0.000 0.594 30 G N 2.755 111.669 108.800 0.191 0.000 2.423 30 G HA2 0.110 4.069 3.960 -0.000 0.000 0.684 30 G HA3 0.110 4.069 3.960 -0.000 0.000 0.684 30 G C -0.366 174.626 174.900 0.153 0.000 1.309 30 G CA -0.335 44.860 45.100 0.159 0.000 0.950 30 G HN 0.849 nan 8.290 nan 0.000 0.587 31 S N 0.359 116.136 115.700 0.128 0.000 2.599 31 S HA 0.489 4.959 4.470 -0.000 0.000 0.303 31 S C 1.671 176.321 174.600 0.083 0.000 1.267 31 S CA 2.187 60.449 58.200 0.103 0.000 1.055 31 S CB -0.286 62.950 63.200 0.061 0.000 0.790 31 S HN 2.672 nan 8.310 nan 0.000 0.500 32 G N 3.200 112.059 108.800 0.098 0.000 2.569 32 G HA2 0.298 4.258 3.960 -0.000 0.000 0.259 32 G HA3 0.298 4.258 3.960 -0.000 0.000 0.259 32 G C 0.329 175.265 174.900 0.059 0.000 1.263 32 G CA -0.270 44.873 45.100 0.072 0.000 0.928 32 G HN 2.347 nan 8.290 nan 0.000 0.572 33 G N -2.568 106.200 108.800 -0.054 0.000 2.634 33 G HA2 0.632 4.591 3.960 -0.000 0.000 0.568 33 G HA3 0.632 4.591 3.960 -0.000 0.000 0.568 33 G C -0.351 174.290 174.900 -0.431 0.000 1.495 33 G CA 0.945 45.858 45.100 -0.311 0.000 0.903 33 G HN 2.889 nan 8.290 nan 0.000 0.646 34 S N 0.546 115.823 115.700 -0.705 0.000 2.727 34 S HA 1.057 5.527 4.470 -0.000 0.000 0.278 34 S C 0.857 175.269 174.600 -0.313 0.000 1.186 34 S CA 0.484 58.479 58.200 -0.341 0.000 0.836 34 S CB 1.254 64.388 63.200 -0.111 0.000 1.186 34 S HN 3.036 nan 8.310 nan 0.000 0.499 35 G N 0.307 109.092 108.800 -0.025 0.000 2.598 35 G HA2 -0.003 3.956 3.960 -0.000 0.000 0.244 35 G HA3 -0.003 3.956 3.960 -0.000 0.000 0.244 35 G C -0.316 174.682 174.900 0.163 0.000 1.302 35 G CA -0.137 44.981 45.100 0.029 0.000 0.903 35 G HN 1.558 nan 8.290 nan 0.000 0.575 36 T N 3.269 117.896 114.554 0.121 0.000 2.867 36 T HA 0.622 4.972 4.350 -0.000 0.000 0.282 36 T C -2.201 172.606 174.700 0.178 0.000 1.000 36 T CA -0.490 61.702 62.100 0.154 0.000 1.042 36 T CB 1.764 70.677 68.868 0.076 0.000 0.973 36 T HN 0.531 nan 8.240 nan 0.000 0.465 37 P HA 0.057 nan 4.420 nan 0.000 0.267 37 P C 0.883 178.237 177.300 0.090 0.000 1.200 37 P CA -0.318 62.895 63.100 0.188 0.000 0.772 37 P CB 0.437 32.212 31.700 0.124 0.000 0.855 38 V N -1.728 118.225 119.914 0.066 0.000 3.647 38 V HA 0.233 4.353 4.120 -0.000 0.000 0.279 38 V C -0.052 176.051 176.094 0.015 0.000 1.314 38 V CA 0.677 62.981 62.300 0.006 0.000 1.125 38 V CB -1.065 30.719 31.823 -0.065 0.000 0.907 38 V HN 0.669 nan 8.190 nan 0.000 0.434 39 D N -2.540 117.892 120.400 0.053 0.000 2.890 39 D HA 0.021 4.660 4.640 -0.000 0.000 0.306 39 D C 0.667 176.999 176.300 0.054 0.000 1.280 39 D CA -0.006 54.025 54.000 0.051 0.000 0.742 39 D CB 0.696 41.534 40.800 0.063 0.000 1.266 39 D HN -0.032 nan 8.370 nan 0.000 0.433 40 E N -0.809 119.411 120.200 0.034 0.000 2.058 40 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 40 E C 1.897 178.496 176.600 -0.002 0.000 0.997 40 E CA 1.218 57.628 56.400 0.017 0.000 0.801 40 E CB -0.020 29.687 29.700 0.012 0.000 0.746 40 E HN 0.361 nan 8.360 nan 0.000 0.450 41 L N 1.797 122.998 121.223 -0.036 0.000 2.013 41 L HA -0.223 4.116 4.340 -0.000 0.000 0.212 41 L C 1.955 178.745 176.870 -0.133 0.000 1.073 41 L CA 2.480 57.211 54.840 -0.183 0.000 0.753 41 L CB -0.828 41.013 42.059 -0.363 0.000 0.890 41 L HN 0.152 nan 8.230 nan 0.000 0.432 42 D N -0.685 119.748 120.400 0.056 0.000 2.123 42 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 42 D C 2.242 178.603 176.300 0.102 0.000 0.992 42 D CA 1.419 55.516 54.000 0.161 0.000 0.833 42 D CB -0.020 40.917 40.800 0.227 0.000 0.954 42 D HN 0.404 nan 8.370 nan 0.000 0.455 43 R N -0.409 120.117 120.500 0.042 0.000 2.120 43 R HA -0.074 4.265 4.340 -0.000 0.000 0.234 43 R C 2.634 178.927 176.300 -0.012 0.000 1.123 43 R CA 1.140 57.226 56.100 -0.024 0.000 0.975 43 R CB -0.764 29.528 30.300 -0.012 0.000 0.866 43 R HN 0.302 nan 8.270 nan 0.000 0.446 44 c N 0.192 118.818 118.600 0.043 0.000 2.429 44 c HA -0.136 4.433 4.570 -0.000 0.000 0.277 44 c C 2.959 177.181 174.090 0.221 0.000 1.262 44 c CA 0.370 56.788 56.329 0.148 0.000 1.733 44 c CB -0.793 41.884 42.510 0.277 0.000 2.010 44 c HN 0.620 nan 8.230 nan 0.000 0.483 45 c N -0.259 118.463 118.600 0.204 0.000 2.435 45 c HA -0.121 4.449 4.570 -0.000 0.000 0.279 45 c C 2.726 176.910 174.090 0.157 0.000 1.321 45 c CA 0.950 57.434 56.329 0.257 0.000 1.752 45 c CB -1.583 41.077 42.510 0.250 0.000 1.959 45 c HN 0.695 nan 8.230 nan 0.000 0.500 46 Q N 0.691 120.443 119.800 -0.080 0.000 2.046 46 Q HA -0.160 4.179 4.340 -0.000 0.000 0.200 46 Q C 2.225 178.105 176.000 -0.201 0.000 0.975 46 Q CA 1.733 57.233 55.803 -0.505 0.000 0.836 46 Q CB -0.058 28.089 28.738 -0.985 0.000 0.896 46 Q HN 0.492 nan 8.270 nan 0.000 0.428 47 V N 0.802 120.657 119.914 -0.099 0.000 2.358 47 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 47 V C 2.435 178.521 176.094 -0.013 0.000 1.047 47 V CA 2.073 64.344 62.300 -0.047 0.000 1.035 47 V CB -0.770 31.038 31.823 -0.024 0.000 0.658 47 V HN 0.579 nan 8.190 nan 0.000 0.452 48 H N -0.071 118.955 119.070 -0.072 0.000 2.353 48 H HA -0.174 4.381 4.556 -0.000 0.000 0.300 48 H C 2.062 177.292 175.328 -0.164 0.000 1.090 48 H CA 1.993 57.951 56.048 -0.150 0.000 1.327 48 H CB 0.040 29.720 29.762 -0.138 0.000 1.383 48 H HN 0.402 nan 8.280 nan 0.000 0.508 49 D N 0.283 120.684 120.400 0.002 0.000 2.117 49 D HA -0.127 4.512 4.640 -0.000 0.000 0.197 49 D C 1.976 178.300 176.300 0.041 0.000 0.987 49 D CA 0.721 54.744 54.000 0.038 0.000 0.829 49 D CB -0.283 40.626 40.800 0.181 0.000 0.961 49 D HN 0.361 nan 8.370 nan 0.000 0.460 50 N N -0.244 118.464 118.700 0.014 0.000 2.188 50 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 50 N C 1.850 177.388 175.510 0.047 0.000 1.018 50 N CA 0.399 53.468 53.050 0.031 0.000 0.858 50 N CB -0.685 37.803 38.487 0.002 0.000 0.989 50 N HN 0.233 nan 8.380 nan 0.000 0.426 51 c N 0.238 118.832 118.600 -0.011 0.000 2.462 51 c HA -0.095 4.475 4.570 -0.000 0.000 0.278 51 c C 2.389 176.553 174.090 0.122 0.000 1.253 51 c CA 0.332 56.655 56.329 -0.010 0.000 1.713 51 c CB -1.355 41.029 42.510 -0.210 0.000 2.049 51 c HN 0.377 nan 8.230 nan 0.000 0.477 52 Y N 1.466 121.620 120.300 -0.244 0.000 2.193 52 Y HA -0.163 4.387 4.550 -0.000 0.000 0.285 52 Y C 2.819 178.686 175.900 -0.054 0.000 1.166 52 Y CA 2.165 60.132 58.100 -0.222 0.000 1.181 52 Y CB -1.259 37.004 38.460 -0.329 0.000 0.976 52 Y HN 0.382 nan 8.280 nan 0.000 0.520 53 T N -0.711 113.935 114.554 0.154 0.000 2.812 53 T HA -0.179 4.170 4.350 -0.000 0.000 0.264 53 T C 1.855 176.602 174.700 0.079 0.000 1.042 53 T CA 1.366 63.532 62.100 0.111 0.000 1.140 53 T CB -0.183 68.748 68.868 0.105 0.000 0.870 53 T HN 0.383 nan 8.240 nan 0.000 0.445 54 Q N 0.366 120.238 119.800 0.120 0.000 2.170 54 Q HA -0.021 4.319 4.340 -0.000 0.000 0.203 54 Q C 2.654 178.629 176.000 -0.041 0.000 0.976 54 Q CA 1.250 57.102 55.803 0.082 0.000 0.858 54 Q CB -0.251 28.628 28.738 0.234 0.000 0.907 54 Q HN 0.546 nan 8.270 nan 0.000 0.433 55 A N 1.195 124.117 122.820 0.171 0.000 1.877 55 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 55 A C 1.876 179.401 177.584 -0.098 0.000 1.186 55 A CA 1.366 53.433 52.037 0.050 0.000 0.620 55 A CB -0.504 18.599 19.000 0.172 0.000 0.822 55 A HN 0.391 nan 8.150 nan 0.000 0.443 56 Q N -0.310 119.454 119.800 -0.060 0.000 2.443 56 Q HA -0.189 4.151 4.340 -0.000 0.000 0.213 56 Q C 1.660 177.624 176.000 -0.060 0.000 0.982 56 Q CA 1.204 56.977 55.803 -0.050 0.000 0.894 56 Q CB -0.248 28.489 28.738 -0.000 0.000 0.947 56 Q HN 0.767 nan 8.270 nan 0.000 0.480 57 Q N 0.121 119.865 119.800 -0.094 0.000 2.424 57 Q HA 0.110 4.450 4.340 -0.000 0.000 0.204 57 Q C 0.079 176.002 176.000 -0.128 0.000 0.933 57 Q CA 0.074 55.818 55.803 -0.099 0.000 0.929 57 Q CB 0.334 29.009 28.738 -0.105 0.000 1.037 57 Q HN 0.374 nan 8.270 nan 0.000 0.511 58 L N 2.543 123.665 121.223 -0.169 0.000 2.319 58 L HA 0.134 4.473 4.340 -0.000 0.000 0.280 58 L C 0.411 177.222 176.870 -0.097 0.000 1.099 58 L CA -0.581 54.161 54.840 -0.163 0.000 0.828 58 L CB 0.504 42.435 42.059 -0.215 0.000 1.150 58 L HN 0.134 nan 8.230 nan 0.000 0.442 59 T N 0.398 114.906 114.554 -0.076 0.000 2.591 59 T HA -0.145 4.205 4.350 -0.000 0.000 0.245 59 T C 0.686 175.362 174.700 -0.040 0.000 1.031 59 T CA -0.096 61.975 62.100 -0.050 0.000 1.187 59 T CB -0.030 68.814 68.868 -0.041 0.000 1.014 59 T HN 0.832 nan 8.240 nan 0.000 0.488 60 E N 0.495 120.677 120.200 -0.030 0.000 2.197 60 E HA -0.261 4.089 4.350 -0.000 0.000 0.184 60 E C -0.184 176.401 176.600 -0.025 0.000 1.439 60 E CA 0.417 56.805 56.400 -0.021 0.000 0.688 60 E CB -1.190 28.502 29.700 -0.013 0.000 1.090 60 E HN 0.842 nan 8.360 nan 0.000 0.341 68 P HA -0.021 nan 4.420 nan 0.000 0.223 68 P C 0.782 177.630 177.300 -0.754 0.000 1.151 68 P CA 0.879 63.449 63.100 -0.885 0.000 0.787 68 P CB -0.126 30.476 31.700 -1.830 0.000 0.788 69 Y N -0.199 119.963 120.300 -0.230 0.000 2.365 69 Y HA 0.032 4.582 4.550 -0.000 0.000 0.293 69 Y C 2.989 178.655 175.900 -0.390 0.000 1.119 69 Y CA 1.271 59.298 58.100 -0.122 0.000 1.203 69 Y CB -0.483 37.967 38.460 -0.016 0.000 1.026 69 Y HN 0.021 nan 8.280 nan 0.000 0.549 70 S N -0.659 114.921 115.700 -0.200 0.000 2.514 70 S HA 0.084 4.554 4.470 -0.000 0.000 0.223 70 S C 0.628 175.152 174.600 -0.126 0.000 1.046 70 S CA -0.341 57.680 58.200 -0.298 0.000 0.914 70 S CB -0.031 63.117 63.200 -0.085 0.000 0.807 70 S HN 0.008 nan 8.310 nan 0.000 0.497 71 K N 2.990 123.335 120.400 -0.091 0.000 2.436 71 K HA 0.103 4.423 4.320 -0.000 0.000 0.282 71 K C -0.403 176.191 176.600 -0.008 0.000 1.044 71 K CA 0.314 56.589 56.287 -0.020 0.000 1.028 71 K CB 0.190 32.679 32.500 -0.017 0.000 0.919 71 K HN 0.264 nan 8.250 nan 0.000 0.474 72 R N 3.815 124.322 120.500 0.012 0.000 2.349 72 R HA 0.263 4.603 4.340 -0.000 0.000 0.299 72 R C -0.639 175.645 176.300 -0.026 0.000 1.027 72 R CA -0.690 55.363 56.100 -0.079 0.000 0.958 72 R CB 0.643 30.933 30.300 -0.018 0.000 1.047 72 R HN 0.612 nan 8.270 nan 0.000 0.468 73 Y N -1.374 118.982 120.300 0.094 0.000 2.662 73 Y HA 0.574 5.124 4.550 -0.001 0.000 0.335 73 Y C -0.328 175.656 175.900 0.140 0.000 1.066 73 Y CA -1.772 56.379 58.100 0.085 0.000 1.116 73 Y CB 1.077 39.567 38.460 0.050 0.000 1.308 73 Y HN 0.340 nan 8.280 nan 0.000 0.502 74 S N 1.607 117.561 115.700 0.423 0.000 2.438 74 S HA 0.615 5.085 4.470 -0.000 0.000 0.316 74 S C -1.391 173.431 174.600 0.370 0.000 1.084 74 S CA -0.447 57.944 58.200 0.318 0.000 1.107 74 S CB -0.710 62.584 63.200 0.157 0.000 0.981 74 S HN 0.717 nan 8.310 nan 0.000 0.466 75 Y N 1.903 122.324 120.300 0.202 0.000 2.638 75 Y HA 0.841 5.391 4.550 -0.000 0.000 0.339 75 Y C -1.057 174.895 175.900 0.087 0.000 1.084 75 Y CA -1.533 56.640 58.100 0.120 0.000 1.068 75 Y CB 0.897 39.445 38.460 0.147 0.000 1.294 75 Y HN 0.517 nan 8.280 nan 0.000 0.480 76 D N 0.297 120.622 120.400 -0.126 0.000 2.732 76 D HA 0.519 5.159 4.640 -0.000 0.000 0.229 76 D C -1.920 174.331 176.300 -0.082 0.000 1.152 76 D CA -0.347 53.516 54.000 -0.227 0.000 0.854 76 D CB 2.088 42.831 40.800 -0.094 0.000 1.590 76 D HN 1.007 nan 8.370 nan 0.000 0.468 77 c N 2.870 121.407 118.600 -0.106 0.000 2.482 77 c HA 0.707 5.276 4.570 -0.000 0.000 0.317 77 c C 0.353 174.440 174.090 -0.005 0.000 1.197 77 c CA -0.305 56.031 56.329 0.012 0.000 1.432 77 c CB 0.484 43.042 42.510 0.079 0.000 2.062 77 c HN 0.633 nan 8.230 nan 0.000 0.471 78 S N 2.676 118.384 115.700 0.013 0.000 2.506 78 S HA 0.334 4.804 4.470 -0.000 0.000 0.245 78 S C 0.184 174.793 174.600 0.014 0.000 1.088 78 S CA 0.365 58.569 58.200 0.006 0.000 1.099 78 S CB -0.362 62.841 63.200 0.005 0.000 0.805 78 S HN 1.195 nan 8.310 nan 0.000 0.461 79 E N -0.719 119.494 120.200 0.022 0.000 2.957 79 E HA -0.159 4.191 4.350 -0.000 0.000 0.287 79 E C 0.761 177.378 176.600 0.028 0.000 0.976 79 E CA 1.138 57.553 56.400 0.026 0.000 0.907 79 E CB -1.370 28.340 29.700 0.018 0.000 1.456 79 E HN 0.962 nan 8.360 nan 0.000 0.421 80 G N -2.078 106.742 108.800 0.034 0.000 3.859 80 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.198 80 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.198 80 G C 0.126 175.045 174.900 0.031 0.000 0.972 80 G CA 0.051 45.169 45.100 0.031 0.000 0.882 80 G HN 0.529 nan 8.290 nan 0.000 0.364 81 T N 2.068 116.640 114.554 0.030 0.000 2.758 81 T HA 0.646 4.996 4.350 -0.000 0.000 0.285 81 T C -0.628 174.097 174.700 0.042 0.000 0.981 81 T CA -0.421 61.696 62.100 0.028 0.000 0.965 81 T CB 0.711 69.589 68.868 0.017 0.000 0.927 81 T HN 0.100 nan 8.240 nan 0.000 0.448 82 L N 4.827 126.080 121.223 0.049 0.000 2.350 82 L HA 0.554 4.894 4.340 -0.000 0.000 0.275 82 L C 0.653 177.554 176.870 0.052 0.000 1.099 82 L CA 0.274 55.161 54.840 0.079 0.000 0.808 82 L CB 1.460 43.558 42.059 0.066 0.000 1.149 82 L HN 0.725 nan 8.230 nan 0.000 0.442 83 T N 1.750 116.351 114.554 0.078 0.000 3.109 83 T HA 0.241 4.591 4.350 -0.000 0.000 0.311 83 T C -0.904 173.834 174.700 0.063 0.000 1.011 83 T CA -0.398 61.729 62.100 0.043 0.000 1.026 83 T CB 0.893 69.776 68.868 0.025 0.000 1.047 83 T HN 0.479 nan 8.240 nan 0.000 0.448 84 c N 4.813 123.424 118.600 0.017 0.000 2.349 84 c HA 0.338 4.908 4.570 -0.000 0.000 0.348 84 c C 1.014 175.116 174.090 0.019 0.000 1.223 84 c CA -0.987 55.346 56.329 0.006 0.000 1.746 84 c CB -1.125 41.335 42.510 -0.082 0.000 2.360 84 c HN 0.779 nan 8.230 nan 0.000 0.533 85 K N 2.126 122.555 120.400 0.050 0.000 2.380 85 K HA 0.258 4.577 4.320 -0.000 0.000 0.267 85 K C 1.128 177.748 176.600 0.033 0.000 0.990 85 K CA 0.042 56.352 56.287 0.037 0.000 0.946 85 K CB 0.519 33.045 32.500 0.044 0.000 0.937 85 K HN 0.746 nan 8.250 nan 0.000 0.491 86 A N 2.406 125.239 122.820 0.023 0.000 1.873 86 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 86 A C 1.101 178.701 177.584 0.027 0.000 1.186 86 A CA 1.681 53.730 52.037 0.020 0.000 0.616 86 A CB -0.514 18.494 19.000 0.014 0.000 0.823 86 A HN 0.855 nan 8.150 nan 0.000 0.442 87 D N 1.178 121.596 120.400 0.030 0.000 2.421 87 D HA -0.084 4.556 4.640 -0.000 0.000 0.223 87 D C -0.099 176.227 176.300 0.043 0.000 0.979 87 D CA 0.415 54.434 54.000 0.033 0.000 0.959 87 D CB -0.502 40.317 40.800 0.032 0.000 0.874 87 D HN 0.289 nan 8.370 nan 0.000 0.513 88 N N 2.120 120.851 118.700 0.050 0.000 2.475 88 N HA 0.028 4.768 4.740 -0.000 0.000 0.267 88 N C 0.024 175.563 175.510 0.049 0.000 1.169 88 N CA -0.093 52.995 53.050 0.064 0.000 0.947 88 N CB 0.754 39.282 38.487 0.068 0.000 1.061 88 N HN 0.221 nan 8.380 nan 0.000 0.466 89 D N 0.573 121.003 120.400 0.050 0.000 2.369 89 D HA -0.045 4.595 4.640 -0.000 0.000 0.241 89 D C 0.938 177.259 176.300 0.035 0.000 1.271 89 D CA -0.178 53.844 54.000 0.035 0.000 0.942 89 D CB 0.684 41.502 40.800 0.030 0.000 1.129 89 D HN 0.520 nan 8.370 nan 0.000 0.476 90 E N -0.395 119.817 120.200 0.019 0.000 2.095 90 E HA -0.329 4.020 4.350 -0.000 0.000 0.212 90 E C 1.927 178.545 176.600 0.030 0.000 1.044 90 E CA 2.263 58.670 56.400 0.011 0.000 0.857 90 E CB -0.305 29.384 29.700 -0.017 0.000 0.764 90 E HN 0.591 nan 8.360 nan 0.000 0.462 91 c N 0.059 118.672 118.600 0.022 0.000 2.453 91 c HA 0.018 4.588 4.570 -0.000 0.000 0.277 91 c C 2.944 177.080 174.090 0.078 0.000 1.262 91 c CA 1.333 57.683 56.329 0.035 0.000 1.718 91 c CB -1.200 41.313 42.510 0.004 0.000 2.031 91 c HN 0.592 nan 8.230 nan 0.000 0.480 92 A N 0.445 123.317 122.820 0.087 0.000 1.940 92 A HA 0.066 4.386 4.320 -0.000 0.000 0.219 92 A C 2.465 180.103 177.584 0.091 0.000 1.176 92 A CA 2.342 54.468 52.037 0.147 0.000 0.631 92 A CB -1.141 17.960 19.000 0.167 0.000 0.814 92 A HN 0.871 nan 8.150 nan 0.000 0.446 93 A N -1.352 121.504 122.820 0.061 0.000 1.877 93 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 93 A C 2.065 179.643 177.584 -0.010 0.000 1.186 93 A CA 1.627 53.673 52.037 0.014 0.000 0.620 93 A CB -0.692 18.332 19.000 0.040 0.000 0.822 93 A HN 0.635 nan 8.150 nan 0.000 0.443 94 F N 0.333 120.223 119.950 -0.099 0.000 2.146 94 F HA -0.092 4.434 4.527 -0.000 0.000 0.298 94 F C 2.264 177.963 175.800 -0.169 0.000 1.096 94 F CA 1.662 59.590 58.000 -0.120 0.000 1.275 94 F CB -0.130 38.808 39.000 -0.104 0.000 1.008 94 F HN 0.025 nan 8.300 nan 0.000 0.480 95 V N -0.957 118.906 119.914 -0.084 0.000 2.358 95 V HA -0.320 3.799 4.120 -0.000 0.000 0.246 95 V C 2.724 178.598 176.094 -0.366 0.000 1.047 95 V CA 1.771 63.945 62.300 -0.210 0.000 1.035 95 V CB -0.866 30.922 31.823 -0.059 0.000 0.658 95 V HN 0.673 nan 8.190 nan 0.000 0.452 96 c N 0.511 118.796 118.600 -0.526 0.000 2.413 96 c HA -0.227 4.343 4.570 -0.000 0.000 0.276 96 c C 2.626 176.360 174.090 -0.593 0.000 1.236 96 c CA 1.887 57.608 56.329 -1.013 0.000 1.735 96 c CB -1.047 40.983 42.510 -0.799 0.000 2.031 96 c HN 0.746 nan 8.230 nan 0.000 0.474 97 D N -0.876 119.264 120.400 -0.434 0.000 2.178 97 D HA -0.117 4.522 4.640 -0.000 0.000 0.201 97 D C 2.146 178.205 176.300 -0.402 0.000 0.980 97 D CA 1.613 55.390 54.000 -0.372 0.000 0.842 97 D CB -0.200 40.388 40.800 -0.352 0.000 0.948 97 D HN 0.600 nan 8.370 nan 0.000 0.472 98 c N 0.473 118.785 118.600 -0.481 0.000 2.432 98 c HA -0.086 4.484 4.570 -0.000 0.000 0.277 98 c C 2.153 176.049 174.090 -0.323 0.000 1.249 98 c CA 0.728 56.812 56.329 -0.408 0.000 1.725 98 c CB -0.789 41.504 42.510 -0.362 0.000 2.028 98 c HN 0.435 nan 8.230 nan 0.000 0.477 99 D N 0.030 120.183 120.400 -0.410 0.000 2.123 99 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 99 D C 2.299 178.417 176.300 -0.304 0.000 0.976 99 D CA 0.819 54.452 54.000 -0.612 0.000 0.831 99 D CB -0.547 39.952 40.800 -0.501 0.000 0.974 99 D HN 0.485 nan 8.370 nan 0.000 0.469 100 R N 0.878 121.219 120.500 -0.264 0.000 2.066 100 R HA -0.090 4.249 4.340 -0.000 0.000 0.232 100 R C 2.084 178.301 176.300 -0.138 0.000 1.131 100 R CA 0.907 56.908 56.100 -0.165 0.000 0.955 100 R CB -0.299 29.904 30.300 -0.163 0.000 0.851 100 R HN -0.003 nan 8.270 nan 0.000 0.432 101 V N 1.253 121.070 119.914 -0.162 0.000 2.287 101 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 101 V C 2.528 178.558 176.094 -0.107 0.000 1.053 101 V CA 2.046 64.272 62.300 -0.123 0.000 1.027 101 V CB -0.723 31.018 31.823 -0.138 0.000 0.646 101 V HN 0.567 nan 8.190 nan 0.000 0.447 102 A N -0.269 122.464 122.820 -0.145 0.000 1.898 102 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 102 A C 2.451 179.764 177.584 -0.451 0.000 1.181 102 A CA 1.902 53.800 52.037 -0.233 0.000 0.620 102 A CB -0.848 17.974 19.000 -0.296 0.000 0.819 102 A HN 0.565 nan 8.150 nan 0.000 0.442 103 A N 0.206 122.845 122.820 -0.302 0.000 1.873 103 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 103 A C 2.145 179.636 177.584 -0.154 0.000 1.193 103 A CA 1.824 53.694 52.037 -0.277 0.000 0.629 103 A CB -0.731 18.218 19.000 -0.085 0.000 0.826 103 A HN 0.514 nan 8.150 nan 0.000 0.447 104 I N -1.143 119.376 120.570 -0.085 0.000 2.142 104 I HA -0.307 3.863 4.170 -0.000 0.000 0.240 104 I C 2.717 178.839 176.117 0.008 0.000 1.078 104 I CA 1.356 62.639 61.300 -0.029 0.000 1.343 104 I CB -0.571 37.412 38.000 -0.028 0.000 1.046 104 I HN 0.572 nan 8.210 nan 0.000 0.405 105 c N 0.991 119.602 118.600 0.019 0.000 2.385 105 c HA -0.265 4.305 4.570 -0.000 0.000 0.275 105 c C 2.829 177.023 174.090 0.172 0.000 1.207 105 c CA 0.968 57.349 56.329 0.088 0.000 1.760 105 c CB -1.159 41.420 42.510 0.115 0.000 2.051 105 c HN 0.438 nan 8.230 nan 0.000 0.467 106 F N 1.752 121.613 119.950 -0.149 0.000 2.091 106 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 106 F C 2.632 178.336 175.800 -0.159 0.000 1.103 106 F CA 1.445 59.295 58.000 -0.250 0.000 1.228 106 F CB -1.542 37.158 39.000 -0.500 0.000 0.984 106 F HN 0.318 nan 8.300 nan 0.000 0.477 107 A N -0.254 122.622 122.820 0.093 0.000 1.978 107 A HA -0.059 4.260 4.320 -0.000 0.000 0.220 107 A C 2.462 180.070 177.584 0.040 0.000 1.170 107 A CA 1.783 53.848 52.037 0.047 0.000 0.636 107 A CB -1.390 17.627 19.000 0.027 0.000 0.810 107 A HN 0.405 nan 8.150 nan 0.000 0.448 108 G N -1.651 107.173 108.800 0.040 0.000 3.088 108 G HA2 0.447 4.407 3.960 -0.000 0.000 0.217 108 G HA3 0.447 4.407 3.960 -0.000 0.000 0.217 108 G C 0.467 175.384 174.900 0.028 0.000 1.159 108 G CA 0.662 45.780 45.100 0.030 0.000 0.760 108 G HN 0.768 nan 8.290 nan 0.000 0.550 109 A N 1.131 123.967 122.820 0.027 0.000 2.303 109 A HA 0.749 5.069 4.320 -0.000 0.000 0.317 109 A C -2.285 175.319 177.584 0.034 0.000 1.149 109 A CA -1.402 50.644 52.037 0.015 0.000 0.822 109 A CB 1.072 20.060 19.000 -0.021 0.000 1.131 109 A HN 0.119 nan 8.150 nan 0.000 0.493 110 P HA 0.149 nan 4.420 nan 0.000 0.279 110 P C -1.459 175.901 177.300 0.101 0.000 1.239 110 P CA 0.108 63.250 63.100 0.070 0.000 0.789 110 P CB 0.502 32.232 31.700 0.049 0.000 0.933 111 Y N 3.057 123.356 120.300 -0.002 0.000 2.504 111 Y HA 0.263 4.813 4.550 -0.001 0.000 0.339 111 Y C -0.245 175.697 175.900 0.070 0.000 0.974 111 Y CA -0.409 57.691 58.100 0.001 0.000 1.232 111 Y CB 0.211 38.648 38.460 -0.039 0.000 1.108 111 Y HN 0.301 nan 8.280 nan 0.000 0.509 112 N N 5.896 124.532 118.700 -0.106 0.000 2.439 112 N HA 0.159 4.899 4.740 -0.000 0.000 0.249 112 N C 0.413 175.776 175.510 -0.246 0.000 1.003 112 N CA -0.590 52.400 53.050 -0.101 0.000 0.942 112 N CB 1.139 39.590 38.487 -0.061 0.000 1.115 112 N HN 0.556 nan 8.380 nan 0.000 0.505 113 K N 1.171 121.459 120.400 -0.188 0.000 2.280 113 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 113 K C 0.738 177.210 176.600 -0.212 0.000 1.047 113 K CA 0.828 57.001 56.287 -0.190 0.000 0.942 113 K CB 0.190 32.672 32.500 -0.031 0.000 0.739 113 K HN 0.553 nan 8.250 nan 0.000 0.457 114 E N 0.976 121.067 120.200 -0.181 0.000 2.333 114 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 114 E C 0.819 177.258 176.600 -0.269 0.000 1.007 114 E CA 0.700 56.994 56.400 -0.177 0.000 0.845 114 E CB -0.030 29.594 29.700 -0.126 0.000 0.766 114 E HN 0.266 nan 8.360 nan 0.000 0.507 115 N N 0.175 118.619 118.700 -0.426 0.000 2.268 115 N HA 0.124 4.864 4.740 -0.000 0.000 0.204 115 N C 0.151 175.088 175.510 -0.956 0.000 1.124 115 N CA 0.047 52.692 53.050 -0.676 0.000 0.838 115 N CB 0.667 38.657 38.487 -0.828 0.000 0.994 115 N HN 0.155 nan 8.380 nan 0.000 0.489 116 I N 0.939 121.144 120.570 -0.608 0.000 2.396 116 I HA 0.045 4.214 4.170 -0.000 0.000 0.292 116 I C 1.013 176.948 176.117 -0.304 0.000 0.999 116 I CA -0.371 60.669 61.300 -0.433 0.000 1.310 116 I CB 0.606 38.450 38.000 -0.259 0.000 1.404 116 I HN 0.194 nan 8.210 nan 0.000 0.496 117 N N 5.758 124.308 118.700 -0.251 0.000 2.686 117 N HA -0.174 4.566 4.740 -0.000 0.000 0.261 117 N C -0.331 175.081 175.510 -0.164 0.000 1.001 117 N CA -0.103 52.841 53.050 -0.177 0.000 0.764 117 N CB -0.343 38.054 38.487 -0.149 0.000 0.898 117 N HN 0.553 nan 8.380 nan 0.000 0.544 118 I N -2.450 118.007 120.570 -0.188 0.000 3.156 118 I HA 0.256 4.426 4.170 -0.000 0.000 0.306 118 I C 0.736 176.784 176.117 -0.114 0.000 1.048 118 I CA -0.590 60.614 61.300 -0.160 0.000 1.207 118 I CB 0.434 38.323 38.000 -0.184 0.000 1.456 118 I HN -0.042 nan 8.210 nan 0.000 0.616 119 D N 2.154 122.497 120.400 -0.096 0.000 2.508 119 D HA 0.042 4.682 4.640 -0.000 0.000 0.224 119 D C 1.382 177.636 176.300 -0.076 0.000 1.171 119 D CA 0.022 53.979 54.000 -0.073 0.000 1.006 119 D CB 0.395 41.159 40.800 -0.061 0.000 1.073 119 D HN 0.731 nan 8.370 nan 0.000 0.513 120 T N -0.545 113.961 114.554 -0.080 0.000 2.759 120 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 120 T C 1.827 176.484 174.700 -0.071 0.000 1.042 120 T CA 1.483 63.531 62.100 -0.086 0.000 1.140 120 T CB -0.507 68.306 68.868 -0.091 0.000 0.864 120 T HN 0.238 nan 8.240 nan 0.000 0.455 121 T N 2.399 116.920 114.554 -0.055 0.000 2.699 121 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 121 T C 2.336 177.011 174.700 -0.041 0.000 1.036 121 T CA 2.175 64.249 62.100 -0.043 0.000 1.147 121 T CB -0.808 68.041 68.868 -0.033 0.000 0.862 121 T HN 0.852 nan 8.240 nan 0.000 0.446 122 T N -0.885 113.643 114.554 -0.043 0.000 3.039 122 T HA 0.209 4.559 4.350 -0.000 0.000 0.250 122 T C 1.841 176.515 174.700 -0.043 0.000 1.052 122 T CA 0.043 62.119 62.100 -0.039 0.000 1.125 122 T CB 0.110 68.956 68.868 -0.036 0.000 0.908 122 T HN 0.141 nan 8.240 nan 0.000 0.473 123 R N -0.236 120.231 120.500 -0.055 0.000 2.362 123 R HA 0.378 4.718 4.340 -0.000 0.000 0.227 123 R C -0.278 175.984 176.300 -0.062 0.000 0.905 123 R CA -0.075 55.990 56.100 -0.058 0.000 1.067 123 R CB 0.056 30.313 30.300 -0.071 0.000 1.078 123 R HN 0.407 nan 8.270 nan 0.000 0.516 124 c N 0.000 118.557 118.600 -0.071 0.000 2.653 124 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 124 c CA 0.000 56.276 56.329 -0.088 0.000 1.963 124 c CB 0.000 42.421 42.510 -0.149 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568