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 2dql_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIEDIYQFF ENPPPTYLCQ EVAICYILYV LLQGESYGTE LIQQLETEHP DATA SEQUENCE TYRLSDTVLY SAIKFLEDNR AITGYWKKLE GRGRPRRMYQ VSPEWQHQAE DATA SEQUENCE DLARLWQNYI YVRTN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 K N 2.538 122.952 120.400 0.024 0.000 2.166 2 K HA 0.494 4.819 4.320 0.008 0.000 0.245 2 K C 0.468 177.099 176.600 0.052 0.000 0.967 2 K CA -0.575 55.735 56.287 0.038 0.000 0.863 2 K CB 1.454 33.982 32.500 0.046 0.000 1.107 2 K HN 0.707 nan 8.250 nan 0.000 0.436 3 I N 0.740 121.351 120.570 0.068 0.000 2.361 3 I HA -0.255 3.920 4.170 0.008 0.000 0.251 3 I C 1.519 177.745 176.117 0.181 0.000 1.133 3 I CA 1.672 63.029 61.300 0.095 0.000 1.413 3 I CB 0.270 38.342 38.000 0.120 0.000 1.073 3 I HN 0.719 nan 8.210 nan 0.000 0.424 4 E N 1.272 121.583 120.200 0.185 0.000 2.204 4 E HA -0.239 4.116 4.350 0.008 0.000 0.194 4 E C 1.655 178.379 176.600 0.206 0.000 0.989 4 E CA 1.484 58.024 56.400 0.233 0.000 0.824 4 E CB -0.262 29.519 29.700 0.135 0.000 0.756 4 E HN 0.512 nan 8.360 nan 0.000 0.477 5 D N -0.159 120.320 120.400 0.131 0.000 2.219 5 D HA -0.104 4.540 4.640 0.008 0.000 0.205 5 D C 1.941 178.317 176.300 0.125 0.000 0.970 5 D CA 0.814 54.880 54.000 0.110 0.000 0.851 5 D CB -0.022 40.817 40.800 0.064 0.000 0.943 5 D HN 0.354 nan 8.370 nan 0.000 0.488 6 I N 0.048 120.674 120.570 0.093 0.000 2.202 6 I HA -0.283 3.892 4.170 0.008 0.000 0.242 6 I C 2.177 178.416 176.117 0.204 0.000 1.091 6 I CA 0.950 62.288 61.300 0.063 0.000 1.368 6 I CB -0.344 37.617 38.000 -0.065 0.000 1.058 6 I HN -0.058 nan 8.210 nan 0.000 0.410 7 Y N 1.095 121.541 120.300 0.243 0.000 2.181 7 Y HA -0.248 4.307 4.550 0.008 0.000 0.288 7 Y C 2.822 178.863 175.900 0.235 0.000 1.146 7 Y CA 1.213 59.465 58.100 0.255 0.000 1.164 7 Y CB -0.503 38.039 38.460 0.136 0.000 0.982 7 Y HN 0.172 nan 8.280 nan 0.000 0.515 8 Q N -0.779 119.207 119.800 0.310 0.000 2.135 8 Q HA -0.219 4.126 4.340 0.008 0.000 0.204 8 Q C 2.287 178.359 176.000 0.120 0.000 0.981 8 Q CA 1.486 57.398 55.803 0.181 0.000 0.856 8 Q CB -1.008 27.808 28.738 0.129 0.000 0.902 8 Q HN 0.578 nan 8.270 nan 0.000 0.425 9 F N 0.248 120.178 119.950 -0.033 0.000 2.126 9 F HA -0.246 4.285 4.527 0.007 0.000 0.299 9 F C 1.633 177.262 175.800 -0.285 0.000 1.096 9 F CA 1.354 59.221 58.000 -0.220 0.000 1.255 9 F CB -0.172 38.579 39.000 -0.415 0.000 0.997 9 F HN -0.030 nan 8.300 nan 0.000 0.479 10 F N 0.470 120.507 119.950 0.145 0.000 2.335 10 F HA 0.009 4.540 4.527 0.007 0.000 0.296 10 F C 2.291 178.087 175.800 -0.007 0.000 1.091 10 F CA 1.040 59.076 58.000 0.060 0.000 1.399 10 F CB -0.732 38.353 39.000 0.142 0.000 1.067 10 F HN -0.036 nan 8.300 nan 0.000 0.520 11 E N -0.026 120.293 120.200 0.198 0.000 2.028 11 E HA -0.089 4.266 4.350 0.008 0.000 0.191 11 E C 0.126 176.735 176.600 0.014 0.000 0.988 11 E CA 0.950 57.416 56.400 0.111 0.000 0.799 11 E CB -0.094 29.678 29.700 0.120 0.000 0.755 11 E HN 0.223 nan 8.360 nan 0.000 0.447 12 N N 1.664 120.343 118.700 -0.036 0.000 2.851 12 N HA 0.232 4.977 4.740 0.008 0.000 0.248 12 N C -2.732 172.657 175.510 -0.203 0.000 1.221 12 N CA -1.208 51.789 53.050 -0.087 0.000 0.847 12 N CB 1.392 39.850 38.487 -0.047 0.000 1.150 12 N HN -0.061 nan 8.380 nan 0.000 0.507 13 P HA 0.039 nan 4.420 nan 0.000 0.261 13 P C -2.003 175.079 177.300 -0.364 0.000 1.183 13 P CA -0.366 62.442 63.100 -0.488 0.000 0.761 13 P CB 0.100 31.577 31.700 -0.372 0.000 0.785 14 P HA 0.203 nan 4.420 nan 0.000 0.272 14 P C -2.382 174.821 177.300 -0.163 0.000 1.240 14 P CA -1.358 61.632 63.100 -0.182 0.000 0.791 14 P CB -0.564 31.090 31.700 -0.077 0.000 0.978 15 P HA 0.076 nan 4.420 nan 0.000 0.272 15 P C -0.401 176.798 177.300 -0.168 0.000 1.230 15 P CA 0.117 63.097 63.100 -0.200 0.000 0.788 15 P CB 0.138 31.709 31.700 -0.215 0.000 0.949 16 T N 1.972 116.316 114.554 -0.351 0.000 2.771 16 T HA 0.246 4.601 4.350 0.008 0.000 0.291 16 T C -0.337 174.297 174.700 -0.110 0.000 0.954 16 T CA 0.229 62.203 62.100 -0.211 0.000 1.045 16 T CB -0.273 68.365 68.868 -0.384 0.000 0.917 16 T HN 0.160 nan 8.240 nan 0.000 0.484 17 Y N 2.733 123.019 120.300 -0.025 0.000 2.327 17 Y HA 0.362 4.916 4.550 0.007 0.000 0.336 17 Y C 0.689 176.620 175.900 0.051 0.000 1.035 17 Y CA -0.995 57.113 58.100 0.012 0.000 1.165 17 Y CB 0.555 39.013 38.460 -0.003 0.000 1.181 17 Y HN 0.444 nan 8.280 nan 0.000 0.494 18 L N 4.762 126.071 121.223 0.144 0.000 2.453 18 L HA 0.081 4.426 4.340 0.008 0.000 0.272 18 L C 0.582 177.497 176.870 0.074 0.000 1.182 18 L CA -0.474 54.430 54.840 0.107 0.000 0.858 18 L CB -0.079 41.980 42.059 0.000 0.000 1.120 18 L HN 0.773 nan 8.230 nan 0.000 0.474 19 C N 1.537 120.865 119.300 0.047 0.000 2.480 19 C HA 0.146 4.611 4.460 0.008 0.000 0.358 19 C C 1.646 176.614 174.990 -0.037 0.000 1.309 19 C CA -0.659 58.365 59.018 0.011 0.000 2.465 19 C CB 1.011 28.755 27.740 0.008 0.000 2.379 19 C HN 1.009 nan 8.230 nan 0.000 0.642 20 Q N 0.452 120.220 119.800 -0.054 0.000 2.096 20 Q HA -0.220 4.125 4.340 0.008 0.000 0.204 20 Q C 2.017 177.931 176.000 -0.143 0.000 0.982 20 Q CA 2.639 58.384 55.803 -0.096 0.000 0.850 20 Q CB -0.079 28.596 28.738 -0.104 0.000 0.901 20 Q HN 0.907 nan 8.270 nan 0.000 0.422 21 E N -0.530 119.586 120.200 -0.140 0.000 2.058 21 E HA -0.183 4.172 4.350 0.008 0.000 0.194 21 E C 1.972 178.492 176.600 -0.134 0.000 0.997 21 E CA 1.679 57.986 56.400 -0.156 0.000 0.801 21 E CB -0.115 29.515 29.700 -0.118 0.000 0.746 21 E HN 0.193 nan 8.360 nan 0.000 0.450 22 V N 0.836 120.667 119.914 -0.139 0.000 2.379 22 V HA -0.209 3.916 4.120 0.008 0.000 0.245 22 V C 2.215 178.248 176.094 -0.102 0.000 1.044 22 V CA 1.632 63.836 62.300 -0.159 0.000 1.036 22 V CB -0.829 30.830 31.823 -0.274 0.000 0.664 22 V HN 0.352 nan 8.190 nan 0.000 0.453 23 A N 0.064 122.819 122.820 -0.107 0.000 1.940 23 A HA -0.194 4.131 4.320 0.008 0.000 0.219 23 A C 2.194 179.723 177.584 -0.091 0.000 1.176 23 A CA 1.927 53.906 52.037 -0.096 0.000 0.631 23 A CB -0.577 18.372 19.000 -0.085 0.000 0.814 23 A HN 0.511 nan 8.150 nan 0.000 0.446 24 I N -0.609 119.897 120.570 -0.107 0.000 2.226 24 I HA -0.342 3.832 4.170 0.008 0.000 0.245 24 I C 2.465 178.547 176.117 -0.058 0.000 1.100 24 I CA 1.307 62.551 61.300 -0.094 0.000 1.374 24 I CB -0.420 37.496 38.000 -0.141 0.000 1.057 24 I HN 0.399 nan 8.210 nan 0.000 0.413 25 C N -0.363 118.921 119.300 -0.027 0.000 2.440 25 C HA -0.195 4.269 4.460 0.008 0.000 0.278 25 C C 2.788 177.774 174.990 -0.008 0.000 1.295 25 C CA 0.423 59.471 59.018 0.049 0.000 1.738 25 C CB -1.063 26.751 27.740 0.124 0.000 1.987 25 C HN 0.558 nan 8.230 nan 0.000 0.492 26 Y N 1.853 121.944 120.300 -0.347 0.000 2.145 26 Y HA -0.131 4.423 4.550 0.007 0.000 0.286 26 Y C 2.126 177.788 175.900 -0.396 0.000 1.145 26 Y CA 1.399 58.978 58.100 -0.867 0.000 1.148 26 Y CB -0.589 37.042 38.460 -1.380 0.000 0.981 26 Y HN 0.288 nan 8.280 nan 0.000 0.507 27 I N -0.122 120.116 120.570 -0.552 0.000 2.179 27 I HA -0.344 3.831 4.170 0.008 0.000 0.242 27 I C 2.408 178.329 176.117 -0.327 0.000 1.088 27 I CA 1.511 62.511 61.300 -0.500 0.000 1.357 27 I CB -0.474 37.362 38.000 -0.274 0.000 1.051 27 I HN 0.262 nan 8.210 nan 0.000 0.409 28 L N -0.609 120.511 121.223 -0.172 0.000 2.083 28 L HA -0.257 4.088 4.340 0.008 0.000 0.209 28 L C 2.682 179.527 176.870 -0.041 0.000 1.083 28 L CA 1.373 56.172 54.840 -0.069 0.000 0.752 28 L CB -0.753 41.322 42.059 0.027 0.000 0.899 28 L HN 0.285 nan 8.230 nan 0.000 0.433 29 Y N 0.299 120.502 120.300 -0.163 0.000 2.165 29 Y HA -0.253 4.302 4.550 0.009 0.000 0.286 29 Y C 2.308 178.123 175.900 -0.143 0.000 1.155 29 Y CA 1.789 59.840 58.100 -0.082 0.000 1.164 29 Y CB -0.279 38.189 38.460 0.014 0.000 0.978 29 Y HN -0.143 nan 8.280 nan 0.000 0.513 30 V N 0.569 120.298 119.914 -0.308 0.000 2.323 30 V HA -0.293 3.832 4.120 0.008 0.000 0.244 30 V C 2.459 178.403 176.094 -0.249 0.000 1.041 30 V CA 1.929 64.017 62.300 -0.352 0.000 1.025 30 V CB -0.754 30.817 31.823 -0.420 0.000 0.656 30 V HN 0.454 nan 8.190 nan 0.000 0.451 31 L N -0.568 120.538 121.223 -0.195 0.000 2.127 31 L HA -0.183 4.162 4.340 0.008 0.000 0.211 31 L C 2.355 179.170 176.870 -0.092 0.000 1.089 31 L CA 1.338 56.112 54.840 -0.109 0.000 0.757 31 L CB -0.561 41.454 42.059 -0.073 0.000 0.899 31 L HN 0.324 nan 8.230 nan 0.000 0.434 32 L N -0.701 120.454 121.223 -0.113 0.000 2.275 32 L HA -0.195 4.150 4.340 0.008 0.000 0.215 32 L C 2.457 179.263 176.870 -0.108 0.000 1.119 32 L CA 1.043 55.830 54.840 -0.088 0.000 0.790 32 L CB -0.271 41.744 42.059 -0.074 0.000 0.919 32 L HN 0.380 nan 8.230 nan 0.000 0.443 33 Q N -0.722 118.982 119.800 -0.160 0.000 2.354 33 Q HA 0.201 4.546 4.340 0.008 0.000 0.203 33 Q C 0.670 176.620 176.000 -0.083 0.000 0.933 33 Q CA 0.514 56.234 55.803 -0.139 0.000 0.901 33 Q CB 0.643 29.262 28.738 -0.199 0.000 1.007 33 Q HN 0.460 nan 8.270 nan 0.000 0.495 34 G N 1.206 109.963 108.800 -0.072 0.000 2.358 34 G HA2 0.048 4.013 3.960 0.008 0.000 0.303 34 G HA3 0.048 4.013 3.960 0.008 0.000 0.303 34 G C -1.620 173.266 174.900 -0.022 0.000 1.537 34 G CA -1.049 44.031 45.100 -0.033 0.000 0.928 34 G HN 0.180 nan 8.290 nan 0.000 0.656 35 E N -0.335 119.874 120.200 0.015 0.000 2.437 35 E HA 0.488 4.843 4.350 0.008 0.000 0.263 35 E C 0.117 176.728 176.600 0.018 0.000 1.030 35 E CA 0.343 56.762 56.400 0.032 0.000 0.934 35 E CB 1.343 31.087 29.700 0.073 0.000 0.943 35 E HN 0.590 nan 8.360 nan 0.000 0.444 36 S N 1.440 117.150 115.700 0.018 0.000 2.671 36 S HA 0.575 5.050 4.470 0.008 0.000 0.277 36 S C -1.816 172.817 174.600 0.054 0.000 1.165 36 S CA -0.772 57.421 58.200 -0.012 0.000 0.822 36 S CB 0.790 63.927 63.200 -0.105 0.000 1.150 36 S HN 0.592 nan 8.310 nan 0.000 0.479 37 Y N -1.152 119.124 120.300 -0.041 0.000 2.634 37 Y HA 0.758 5.313 4.550 0.009 0.000 0.340 37 Y C 1.206 177.164 175.900 0.096 0.000 1.058 37 Y CA -0.629 57.438 58.100 -0.055 0.000 1.081 37 Y CB 0.236 38.596 38.460 -0.167 0.000 1.295 37 Y HN 0.652 nan 8.280 nan 0.000 0.487 38 G N 0.494 109.506 108.800 0.354 0.000 2.631 38 G HA2 -0.357 3.608 3.960 0.008 0.000 0.219 38 G HA3 -0.357 3.608 3.960 0.008 0.000 0.219 38 G C 1.399 176.341 174.900 0.069 0.000 1.214 38 G CA 2.372 47.611 45.100 0.231 0.000 0.785 38 G HN 0.979 nan 8.290 nan 0.000 0.596 39 T N -1.068 113.596 114.554 0.183 0.000 2.759 39 T HA -0.096 4.259 4.350 0.008 0.000 0.269 39 T C 2.045 176.696 174.700 -0.083 0.000 1.042 39 T CA 1.868 64.029 62.100 0.102 0.000 1.140 39 T CB -0.229 68.781 68.868 0.237 0.000 0.864 39 T HN 0.537 nan 8.240 nan 0.000 0.455 40 E N 0.786 120.732 120.200 -0.423 0.000 2.072 40 E HA -0.028 4.327 4.350 0.008 0.000 0.190 40 E C 2.220 178.677 176.600 -0.239 0.000 0.982 40 E CA 0.606 56.710 56.400 -0.493 0.000 0.803 40 E CB -0.282 28.777 29.700 -1.068 0.000 0.755 40 E HN 0.545 nan 8.360 nan 0.000 0.453 41 L N 0.680 121.783 121.223 -0.200 0.000 2.042 41 L HA -0.218 4.127 4.340 0.008 0.000 0.210 41 L C 2.486 179.392 176.870 0.060 0.000 1.076 41 L CA 1.088 55.904 54.840 -0.040 0.000 0.749 41 L CB -0.294 41.733 42.059 -0.053 0.000 0.893 41 L HN 0.270 nan 8.230 nan 0.000 0.432 42 I N -1.020 119.536 120.570 -0.023 0.000 2.233 42 I HA -0.274 3.901 4.170 0.008 0.000 0.243 42 I C 2.656 178.756 176.117 -0.029 0.000 1.093 42 I CA 0.947 62.225 61.300 -0.036 0.000 1.380 42 I CB -0.157 37.818 38.000 -0.041 0.000 1.067 42 I HN 0.274 nan 8.210 nan 0.000 0.413 43 Q N 1.029 120.815 119.800 -0.024 0.000 2.084 43 Q HA -0.279 4.066 4.340 0.008 0.000 0.202 43 Q C 2.117 178.118 176.000 0.000 0.000 0.978 43 Q CA 1.829 57.624 55.803 -0.012 0.000 0.844 43 Q CB -0.341 28.391 28.738 -0.010 0.000 0.898 43 Q HN 0.431 nan 8.270 nan 0.000 0.426 44 Q N -0.791 119.016 119.800 0.012 0.000 2.096 44 Q HA -0.200 4.145 4.340 0.008 0.000 0.204 44 Q C 1.949 178.003 176.000 0.089 0.000 0.982 44 Q CA 1.631 57.466 55.803 0.053 0.000 0.850 44 Q CB -0.247 28.537 28.738 0.077 0.000 0.901 44 Q HN 0.453 nan 8.270 nan 0.000 0.422 45 L N 1.292 122.560 121.223 0.075 0.000 1.994 45 L HA -0.206 4.139 4.340 0.008 0.000 0.208 45 L C 2.182 179.076 176.870 0.039 0.000 1.071 45 L CA 2.503 57.335 54.840 -0.013 0.000 0.745 45 L CB -0.621 41.214 42.059 -0.373 0.000 0.892 45 L HN 0.405 nan 8.230 nan 0.000 0.431 46 E N -2.327 117.871 120.200 -0.003 0.000 2.347 46 E HA -0.144 4.210 4.350 0.008 0.000 0.196 46 E C 1.630 178.239 176.600 0.016 0.000 1.008 46 E CA 1.318 57.725 56.400 0.012 0.000 0.852 46 E CB -0.535 29.146 29.700 -0.031 0.000 0.783 46 E HN 0.471 nan 8.360 nan 0.000 0.505 47 T N 1.105 115.662 114.554 0.006 0.000 2.809 47 T HA -0.141 4.214 4.350 0.008 0.000 0.260 47 T C 1.718 176.397 174.700 -0.034 0.000 1.039 47 T CA 1.454 63.551 62.100 -0.006 0.000 1.141 47 T CB -0.066 68.800 68.868 -0.002 0.000 0.869 47 T HN 0.339 nan 8.240 nan 0.000 0.437 48 E N 0.041 120.199 120.200 -0.070 0.000 2.170 48 E HA -0.076 4.279 4.350 0.008 0.000 0.191 48 E C 0.056 176.407 176.600 -0.415 0.000 0.981 48 E CA 0.582 56.843 56.400 -0.233 0.000 0.830 48 E CB 0.273 29.809 29.700 -0.273 0.000 0.775 48 E HN 0.464 nan 8.360 nan 0.000 0.470 49 H N -0.423 118.688 119.070 0.069 0.000 2.423 49 H HA 0.188 4.750 4.556 0.010 0.000 0.237 49 H C -2.158 173.251 175.328 0.136 0.000 1.391 49 H CA -1.982 54.130 56.048 0.106 0.000 1.453 49 H CB 1.327 31.133 29.762 0.073 0.000 1.484 49 H HN 0.154 nan 8.280 nan 0.000 0.505 50 P HA -0.144 nan 4.420 nan 0.000 0.220 50 P C 1.479 178.802 177.300 0.039 0.000 1.144 50 P CA 1.473 64.612 63.100 0.066 0.000 0.800 50 P CB 0.156 31.874 31.700 0.029 0.000 0.772 51 T N -6.272 108.328 114.554 0.077 0.000 3.163 51 T HA 0.131 4.486 4.350 0.008 0.000 0.252 51 T C -0.004 174.483 174.700 -0.356 0.000 1.056 51 T CA -0.183 61.848 62.100 -0.116 0.000 0.947 51 T CB -0.760 68.015 68.868 -0.155 0.000 1.016 51 T HN -0.040 nan 8.240 nan 0.000 0.554 52 Y N 0.549 120.808 120.300 -0.068 0.000 2.536 52 Y HA 0.767 5.321 4.550 0.007 0.000 0.347 52 Y C 0.367 176.121 175.900 -0.244 0.000 1.000 52 Y CA -1.471 56.558 58.100 -0.117 0.000 1.051 52 Y CB 1.577 40.023 38.460 -0.023 0.000 1.259 52 Y HN -0.123 nan 8.280 nan 0.000 0.468 53 R N 1.786 122.109 120.500 -0.295 0.000 2.774 53 R HA 0.600 4.945 4.340 0.008 0.000 0.272 53 R C -2.156 173.914 176.300 -0.384 0.000 1.000 53 R CA -1.232 54.556 56.100 -0.520 0.000 0.906 53 R CB 2.623 32.160 30.300 -1.272 0.000 1.227 53 R HN 0.602 nan 8.270 nan 0.000 0.468 54 L N 1.073 122.153 121.223 -0.239 0.000 2.404 54 L HA 0.398 4.743 4.340 0.008 0.000 0.272 54 L C -0.248 176.628 176.870 0.010 0.000 0.980 54 L CA -0.207 54.572 54.840 -0.102 0.000 0.836 54 L CB 1.741 43.707 42.059 -0.155 0.000 1.238 54 L HN 0.772 nan 8.230 nan 0.000 0.408 55 S N 2.038 117.823 115.700 0.141 0.000 2.603 55 S HA 0.272 4.747 4.470 0.008 0.000 0.268 55 S C 0.650 175.270 174.600 0.034 0.000 1.317 55 S CA -0.410 57.880 58.200 0.151 0.000 1.012 55 S CB 0.880 64.182 63.200 0.170 0.000 0.926 55 S HN 0.692 nan 8.310 nan 0.000 0.539 56 D N 1.497 121.926 120.400 0.049 0.000 2.144 56 D HA -0.073 4.572 4.640 0.008 0.000 0.199 56 D C 1.844 178.182 176.300 0.063 0.000 0.984 56 D CA 1.571 55.596 54.000 0.041 0.000 0.834 56 D CB -0.599 40.292 40.800 0.151 0.000 0.955 56 D HN 0.702 nan 8.370 nan 0.000 0.465 57 T N 0.602 115.200 114.554 0.074 0.000 2.652 57 T HA -0.109 4.246 4.350 0.008 0.000 0.267 57 T C 2.242 176.966 174.700 0.041 0.000 1.039 57 T CA 0.901 63.044 62.100 0.072 0.000 1.153 57 T CB -0.283 68.613 68.868 0.046 0.000 0.863 57 T HN -0.031 nan 8.240 nan 0.000 0.428 58 V N 1.603 121.525 119.914 0.013 0.000 2.358 58 V HA -0.088 4.037 4.120 0.008 0.000 0.246 58 V C 2.393 178.450 176.094 -0.063 0.000 1.047 58 V CA 1.266 63.559 62.300 -0.012 0.000 1.035 58 V CB -0.737 31.087 31.823 0.002 0.000 0.658 58 V HN 0.338 nan 8.190 nan 0.000 0.452 59 L N 0.069 121.211 121.223 -0.136 0.000 1.990 59 L HA -0.231 4.114 4.340 0.008 0.000 0.213 59 L C 2.243 178.934 176.870 -0.299 0.000 1.072 59 L CA 2.277 56.938 54.840 -0.299 0.000 0.755 59 L CB -0.803 40.932 42.059 -0.540 0.000 0.889 59 L HN 0.419 nan 8.230 nan 0.000 0.432 60 Y N -1.374 118.923 120.300 -0.005 0.000 2.519 60 Y HA -0.003 4.553 4.550 0.009 0.000 0.287 60 Y C 2.552 178.444 175.900 -0.014 0.000 1.128 60 Y CA 0.539 58.630 58.100 -0.015 0.000 1.282 60 Y CB -0.122 38.348 38.460 0.016 0.000 1.027 60 Y HN 0.187 nan 8.280 nan 0.000 0.551 61 S N 0.104 115.860 115.700 0.093 0.000 2.368 61 S HA -0.177 4.298 4.470 0.008 0.000 0.224 61 S C 2.326 176.961 174.600 0.058 0.000 1.029 61 S CA 1.009 59.249 58.200 0.068 0.000 0.988 61 S CB -0.376 62.846 63.200 0.036 0.000 0.838 61 S HN 0.533 nan 8.310 nan 0.000 0.462 62 A N 1.728 124.550 122.820 0.003 0.000 1.898 62 A HA -0.017 4.308 4.320 0.008 0.000 0.216 62 A C 1.978 179.564 177.584 0.003 0.000 1.181 62 A CA 0.995 53.024 52.037 -0.012 0.000 0.620 62 A CB -0.547 18.403 19.000 -0.083 0.000 0.819 62 A HN 0.396 nan 8.150 nan 0.000 0.442 63 I N 0.187 120.720 120.570 -0.062 0.000 2.226 63 I HA -0.215 3.960 4.170 0.008 0.000 0.245 63 I C 2.391 178.460 176.117 -0.080 0.000 1.100 63 I CA 1.948 63.155 61.300 -0.156 0.000 1.374 63 I CB -1.062 36.849 38.000 -0.149 0.000 1.057 63 I HN 0.484 nan 8.210 nan 0.000 0.413 64 K N 0.723 121.132 120.400 0.015 0.000 2.057 64 K HA -0.252 4.073 4.320 0.008 0.000 0.207 64 K C 2.391 178.990 176.600 -0.003 0.000 1.049 64 K CA 1.532 57.827 56.287 0.013 0.000 0.931 64 K CB -0.394 32.137 32.500 0.052 0.000 0.714 64 K HN 0.119 nan 8.250 nan 0.000 0.440 65 F N 1.743 121.644 119.950 -0.083 0.000 2.069 65 F HA -0.194 4.339 4.527 0.009 0.000 0.298 65 F C 1.707 177.414 175.800 -0.156 0.000 1.113 65 F CA 1.525 59.472 58.000 -0.088 0.000 1.214 65 F CB -0.262 38.695 39.000 -0.072 0.000 0.978 65 F HN -0.026 nan 8.300 nan 0.000 0.474 66 L N 0.075 121.218 121.223 -0.133 0.000 2.046 66 L HA -0.204 4.141 4.340 0.008 0.000 0.208 66 L C 2.453 179.060 176.870 -0.438 0.000 1.077 66 L CA 1.714 56.334 54.840 -0.366 0.000 0.747 66 L CB -0.760 41.154 42.059 -0.241 0.000 0.896 66 L HN 0.230 nan 8.230 nan 0.000 0.432 67 E N -0.192 119.837 120.200 -0.285 0.000 2.107 67 E HA -0.186 4.169 4.350 0.008 0.000 0.191 67 E C 1.687 178.156 176.600 -0.219 0.000 0.982 67 E CA 0.970 57.237 56.400 -0.221 0.000 0.809 67 E CB -0.029 29.597 29.700 -0.123 0.000 0.756 67 E HN 0.444 nan 8.360 nan 0.000 0.459 68 D N 0.819 121.083 120.400 -0.226 0.000 2.182 68 D HA -0.108 4.537 4.640 0.008 0.000 0.201 68 D C 1.276 177.432 176.300 -0.239 0.000 0.986 68 D CA 0.823 54.707 54.000 -0.193 0.000 0.847 68 D CB -0.208 40.489 40.800 -0.172 0.000 0.942 68 D HN 0.084 nan 8.370 nan 0.000 0.467 69 N N 0.317 118.773 118.700 -0.407 0.000 2.322 69 N HA 0.056 4.801 4.740 0.008 0.000 0.194 69 N C -0.146 175.187 175.510 -0.295 0.000 1.126 69 N CA -0.001 52.838 53.050 -0.352 0.000 0.845 69 N CB 0.501 38.633 38.487 -0.591 0.000 0.976 69 N HN 0.143 nan 8.380 nan 0.000 0.475 70 R N -0.740 119.574 120.500 -0.311 0.000 3.641 70 R HA -0.220 4.125 4.340 0.008 0.000 0.286 70 R C 0.878 176.866 176.300 -0.521 0.000 1.153 70 R CA 0.492 56.446 56.100 -0.244 0.000 0.775 70 R CB -2.029 28.252 30.300 -0.032 0.000 1.215 70 R HN 0.213 nan 8.270 nan 0.000 0.474 71 A N 0.520 122.729 122.820 -1.018 0.000 2.021 71 A HA 0.210 4.535 4.320 0.008 0.000 0.216 71 A C 1.145 178.371 177.584 -0.596 0.000 1.163 71 A CA 1.085 52.195 52.037 -1.544 0.000 0.676 71 A CB 0.056 17.897 19.000 -1.932 0.000 0.818 71 A HN 0.483 nan 8.150 nan 0.000 0.453 72 I N -3.996 116.341 120.570 -0.389 0.000 3.074 72 I HA 0.708 4.883 4.170 0.008 0.000 0.310 72 I C -0.540 175.526 176.117 -0.085 0.000 1.153 72 I CA -0.704 60.490 61.300 -0.176 0.000 0.993 72 I CB 2.334 40.241 38.000 -0.154 0.000 1.237 72 I HN 0.009 nan 8.210 nan 0.000 0.443 73 T N -0.219 114.344 114.554 0.015 0.000 2.916 73 T HA 0.867 5.222 4.350 0.008 0.000 0.292 73 T C -0.244 174.535 174.700 0.131 0.000 1.055 73 T CA -0.709 61.423 62.100 0.053 0.000 1.009 73 T CB 1.735 70.632 68.868 0.047 0.000 1.118 73 T HN 1.139 nan 8.240 nan 0.000 0.497 74 G N 0.475 109.329 108.800 0.091 0.000 2.563 74 G HA2 0.702 4.667 3.960 0.008 0.000 0.302 74 G HA3 0.702 4.667 3.960 0.008 0.000 0.302 74 G C -1.786 173.089 174.900 -0.042 0.000 1.301 74 G CA -1.122 43.954 45.100 -0.040 0.000 0.965 74 G HN 1.151 nan 8.290 nan 0.000 0.480 75 Y N -1.668 118.446 120.300 -0.310 0.000 2.552 75 Y HA 0.657 5.212 4.550 0.008 0.000 0.337 75 Y C -1.671 174.044 175.900 -0.308 0.000 1.094 75 Y CA -2.583 55.387 58.100 -0.217 0.000 1.028 75 Y CB 0.911 39.318 38.460 -0.088 0.000 1.321 75 Y HN 0.544 nan 8.280 nan 0.000 0.456 76 W N 3.915 125.163 121.300 -0.087 0.000 2.287 76 W HA 0.570 5.235 4.660 0.009 0.000 0.313 76 W C 0.013 176.459 176.519 -0.123 0.000 1.267 76 W CA -0.203 57.034 57.345 -0.180 0.000 1.201 76 W CB 1.258 30.668 29.460 -0.083 0.000 1.196 76 W HN 0.571 nan 8.180 nan 0.000 0.536 77 K N 3.273 123.660 120.400 -0.020 0.000 2.427 77 K HA 0.354 4.678 4.320 0.008 0.000 0.252 77 K C -0.813 175.791 176.600 0.008 0.000 0.931 77 K CA -0.842 55.456 56.287 0.019 0.000 0.793 77 K CB 1.060 33.499 32.500 -0.101 0.000 1.211 77 K HN 0.327 nan 8.250 nan 0.000 0.426 78 K N 4.678 125.098 120.400 0.034 0.000 2.284 78 K HA 0.258 4.583 4.320 0.008 0.000 0.287 78 K C -0.286 176.304 176.600 -0.017 0.000 1.081 78 K CA -0.331 55.957 56.287 0.002 0.000 0.910 78 K CB 0.604 33.111 32.500 0.011 0.000 1.088 78 K HN 0.418 nan 8.250 nan 0.000 0.478 79 L N 2.558 123.749 121.223 -0.054 0.000 2.418 79 L HA 0.166 4.511 4.340 0.008 0.000 0.265 79 L C 0.710 177.567 176.870 -0.021 0.000 1.143 79 L CA -0.475 54.335 54.840 -0.049 0.000 0.809 79 L CB 0.499 42.499 42.059 -0.099 0.000 1.124 79 L HN 0.494 nan 8.230 nan 0.000 0.456 80 E N 1.128 121.325 120.200 -0.004 0.000 2.384 80 E HA 0.139 4.493 4.350 0.008 0.000 0.266 80 E C 0.883 177.485 176.600 0.003 0.000 1.012 80 E CA 0.690 57.092 56.400 0.003 0.000 0.901 80 E CB 0.575 30.281 29.700 0.011 0.000 0.967 80 E HN 0.867 nan 8.360 nan 0.000 0.435 81 G N 3.543 112.345 108.800 0.002 0.000 2.168 81 G HA2 -0.336 3.629 3.960 0.008 0.000 0.263 81 G HA3 -0.336 3.629 3.960 0.008 0.000 0.263 81 G C 0.106 175.006 174.900 0.001 0.000 0.977 81 G CA 0.196 45.299 45.100 0.004 0.000 0.659 81 G HN 0.488 nan 8.290 nan 0.000 0.533 82 R N -0.704 119.791 120.500 -0.008 0.000 2.575 82 R HA 0.519 4.864 4.340 0.008 0.000 0.293 82 R C 1.365 177.653 176.300 -0.020 0.000 0.983 82 R CA -0.318 55.774 56.100 -0.013 0.000 0.887 82 R CB 1.590 31.876 30.300 -0.024 0.000 1.184 82 R HN 0.176 nan 8.270 nan 0.000 0.445 83 G N 2.210 111.000 108.800 -0.018 0.000 2.394 83 G HA2 -0.173 3.792 3.960 0.008 0.000 0.215 83 G HA3 -0.173 3.792 3.960 0.008 0.000 0.215 83 G C 0.582 175.463 174.900 -0.032 0.000 1.165 83 G CA 0.115 45.201 45.100 -0.023 0.000 0.784 83 G HN 0.363 nan 8.290 nan 0.000 0.535 84 R N 1.968 122.450 120.500 -0.030 0.000 2.296 84 R HA 0.217 4.562 4.340 0.008 0.000 0.323 84 R C -2.186 174.097 176.300 -0.028 0.000 1.067 84 R CA -1.482 54.599 56.100 -0.032 0.000 0.946 84 R CB 0.597 30.889 30.300 -0.013 0.000 0.991 84 R HN 0.094 nan 8.270 nan 0.000 0.448 85 P HA 0.068 nan 4.420 nan 0.000 0.269 85 P C -0.954 176.456 177.300 0.183 0.000 1.215 85 P CA 0.019 63.152 63.100 0.056 0.000 0.780 85 P CB 0.718 32.454 31.700 0.060 0.000 0.898 86 R N 1.436 121.968 120.500 0.054 0.000 2.740 86 R HA 0.417 4.762 4.340 0.008 0.000 0.282 86 R C 0.114 176.170 176.300 -0.406 0.000 0.969 86 R CA -1.088 54.920 56.100 -0.153 0.000 0.918 86 R CB 1.733 31.635 30.300 -0.664 0.000 1.175 86 R HN 0.534 nan 8.270 nan 0.000 0.464 87 R N 2.649 122.642 120.500 -0.844 0.000 2.196 87 R HA 0.239 4.584 4.340 0.008 0.000 0.340 87 R C -0.358 175.272 176.300 -1.116 0.000 1.043 87 R CA -0.402 54.898 56.100 -1.332 0.000 0.883 87 R CB 0.468 29.766 30.300 -1.669 0.000 1.078 87 R HN 0.309 nan 8.270 nan 0.000 0.462 88 M N 4.736 123.700 119.600 -1.059 0.000 2.211 88 M HA 0.205 4.690 4.480 0.008 0.000 0.356 88 M C -0.878 174.969 176.300 -0.756 0.000 1.216 88 M CA -0.382 54.423 55.300 -0.825 0.000 1.134 88 M CB 0.491 32.590 32.600 -0.835 0.000 1.564 88 M HN 0.375 nan 8.290 nan 0.000 0.463 89 Y N 1.125 121.344 120.300 -0.134 0.000 2.420 89 Y HA 0.599 5.154 4.550 0.009 0.000 0.334 89 Y C 0.141 176.021 175.900 -0.034 0.000 1.094 89 Y CA -0.725 57.324 58.100 -0.085 0.000 1.126 89 Y CB 1.435 39.840 38.460 -0.091 0.000 1.217 89 Y HN 0.553 nan 8.280 nan 0.000 0.462 90 Q N 0.713 120.603 119.800 0.150 0.000 2.379 90 Q HA 0.554 4.899 4.340 0.008 0.000 0.278 90 Q C -1.484 174.540 176.000 0.039 0.000 1.068 90 Q CA -1.188 54.664 55.803 0.082 0.000 0.816 90 Q CB 3.159 31.951 28.738 0.091 0.000 1.387 90 Q HN 0.422 nan 8.270 nan 0.000 0.413 91 V N 2.100 122.022 119.914 0.014 0.000 2.555 91 V HA 0.104 4.229 4.120 0.008 0.000 0.286 91 V C 0.330 176.435 176.094 0.017 0.000 1.044 91 V CA -0.154 62.147 62.300 0.001 0.000 1.026 91 V CB 1.000 32.832 31.823 0.016 0.000 0.981 91 V HN 0.880 nan 8.190 nan 0.000 0.480 92 S N 5.168 120.878 115.700 0.016 0.000 2.564 92 S HA 0.220 4.695 4.470 0.008 0.000 0.278 92 S C -1.699 172.955 174.600 0.090 0.000 1.333 92 S CA -0.947 57.282 58.200 0.049 0.000 1.048 92 S CB 0.963 64.193 63.200 0.050 0.000 0.900 92 S HN 0.565 nan 8.310 nan 0.000 0.505 93 P HA -0.158 nan 4.420 nan 0.000 0.216 93 P C 1.311 178.638 177.300 0.045 0.000 1.150 93 P CA 1.293 64.409 63.100 0.028 0.000 0.843 93 P CB 0.068 31.780 31.700 0.019 0.000 0.787 94 E N -2.108 118.159 120.200 0.112 0.000 2.265 94 E HA -0.170 4.184 4.350 0.008 0.000 0.196 94 E C 0.730 177.386 176.600 0.093 0.000 0.996 94 E CA 0.733 57.198 56.400 0.108 0.000 0.832 94 E CB -0.233 29.557 29.700 0.150 0.000 0.756 94 E HN 0.300 nan 8.360 nan 0.000 0.491 95 W N 0.294 121.571 121.300 -0.039 0.000 3.239 95 W HA 0.157 4.822 4.660 0.008 0.000 0.348 95 W C 1.874 178.356 176.519 -0.062 0.000 1.183 95 W CA -0.392 56.935 57.345 -0.030 0.000 1.819 95 W CB 0.287 29.736 29.460 -0.020 0.000 1.091 95 W HN 0.127 nan 8.180 nan 0.000 0.629 96 Q N 0.109 119.923 119.800 0.024 0.000 2.045 96 Q HA -0.267 4.078 4.340 0.008 0.000 0.206 96 Q C 1.977 177.884 176.000 -0.156 0.000 0.991 96 Q CA 2.201 57.925 55.803 -0.133 0.000 0.851 96 Q CB -0.484 28.051 28.738 -0.339 0.000 0.911 96 Q HN 0.311 nan 8.270 nan 0.000 0.418 97 H N -0.931 118.163 119.070 0.040 0.000 2.395 97 H HA -0.040 4.520 4.556 0.008 0.000 0.299 97 H C 1.940 177.279 175.328 0.018 0.000 1.070 97 H CA 1.544 57.602 56.048 0.017 0.000 1.356 97 H CB -0.189 29.566 29.762 -0.013 0.000 1.401 97 H HN 0.361 nan 8.280 nan 0.000 0.524 98 Q N 1.329 121.178 119.800 0.080 0.000 2.079 98 Q HA -0.025 4.320 4.340 0.008 0.000 0.200 98 Q C 2.388 178.482 176.000 0.156 0.000 0.974 98 Q CA 1.680 57.505 55.803 0.036 0.000 0.840 98 Q CB -0.355 28.266 28.738 -0.194 0.000 0.898 98 Q HN 0.359 nan 8.270 nan 0.000 0.430 99 A N 0.204 123.154 122.820 0.218 0.000 1.902 99 A HA -0.209 4.116 4.320 0.008 0.000 0.217 99 A C 2.032 179.708 177.584 0.153 0.000 1.181 99 A CA 1.821 53.989 52.037 0.218 0.000 0.623 99 A CB -0.818 18.295 19.000 0.188 0.000 0.818 99 A HN 0.521 nan 8.150 nan 0.000 0.443 100 E N 0.769 121.045 120.200 0.127 0.000 2.085 100 E HA -0.213 4.141 4.350 0.008 0.000 0.194 100 E C 1.311 177.989 176.600 0.130 0.000 0.994 100 E CA 1.889 58.362 56.400 0.122 0.000 0.801 100 E CB -0.331 29.441 29.700 0.121 0.000 0.743 100 E HN 0.546 nan 8.360 nan 0.000 0.453 101 D N -0.067 120.405 120.400 0.120 0.000 2.117 101 D HA -0.137 4.508 4.640 0.008 0.000 0.197 101 D C 2.035 178.405 176.300 0.116 0.000 0.987 101 D CA 1.117 55.178 54.000 0.102 0.000 0.829 101 D CB -0.229 40.618 40.800 0.080 0.000 0.961 101 D HN 0.284 nan 8.370 nan 0.000 0.460 102 L N 0.478 121.784 121.223 0.138 0.000 2.109 102 L HA -0.051 4.294 4.340 0.008 0.000 0.207 102 L C 2.509 179.480 176.870 0.169 0.000 1.086 102 L CA 0.883 55.809 54.840 0.144 0.000 0.760 102 L CB -0.441 41.716 42.059 0.164 0.000 0.910 102 L HN -0.035 nan 8.230 nan 0.000 0.437 103 A N 0.196 123.133 122.820 0.196 0.000 1.940 103 A HA -0.238 4.087 4.320 0.008 0.000 0.219 103 A C 2.315 180.071 177.584 0.288 0.000 1.176 103 A CA 1.591 53.802 52.037 0.290 0.000 0.631 103 A CB -0.417 18.766 19.000 0.305 0.000 0.814 103 A HN 0.228 nan 8.150 nan 0.000 0.446 104 R N -0.229 120.388 120.500 0.196 0.000 2.105 104 R HA -0.024 4.321 4.340 0.008 0.000 0.239 104 R C 1.969 178.328 176.300 0.098 0.000 1.135 104 R CA 1.247 57.428 56.100 0.135 0.000 0.967 104 R CB -0.762 29.596 30.300 0.096 0.000 0.861 104 R HN 0.611 nan 8.270 nan 0.000 0.442 105 L N -1.027 120.265 121.223 0.115 0.000 2.046 105 L HA -0.206 4.139 4.340 0.008 0.000 0.208 105 L C 2.373 179.306 176.870 0.105 0.000 1.077 105 L CA 1.339 56.236 54.840 0.095 0.000 0.747 105 L CB -0.584 41.528 42.059 0.088 0.000 0.896 105 L HN 0.445 nan 8.230 nan 0.000 0.432 106 W N 1.349 122.632 121.300 -0.029 0.000 2.379 106 W HA -0.226 4.440 4.660 0.010 0.000 0.307 106 W C 2.331 178.783 176.519 -0.111 0.000 1.200 106 W CA 1.567 58.864 57.345 -0.080 0.000 1.297 106 W CB -0.237 29.156 29.460 -0.112 0.000 1.140 106 W HN 0.275 nan 8.180 nan 0.000 0.507 107 Q N 0.597 120.210 119.800 -0.311 0.000 2.096 107 Q HA -0.284 4.061 4.340 0.008 0.000 0.204 107 Q C 2.276 178.095 176.000 -0.301 0.000 0.982 107 Q CA 2.086 57.639 55.803 -0.417 0.000 0.850 107 Q CB -0.690 27.991 28.738 -0.094 0.000 0.901 107 Q HN 0.292 nan 8.270 nan 0.000 0.422 108 N N -0.692 117.921 118.700 -0.145 0.000 2.171 108 N HA -0.188 4.557 4.740 0.008 0.000 0.184 108 N C 1.796 177.258 175.510 -0.079 0.000 1.021 108 N CA 1.085 54.100 53.050 -0.059 0.000 0.854 108 N CB -0.206 38.279 38.487 -0.003 0.000 0.994 108 N HN 0.347 nan 8.380 nan 0.000 0.426 109 Y N 1.348 121.476 120.300 -0.287 0.000 2.097 109 Y HA -0.205 4.346 4.550 0.003 0.000 0.282 109 Y C 2.381 177.988 175.900 -0.487 0.000 1.152 109 Y CA 1.637 59.547 58.100 -0.317 0.000 1.136 109 Y CB -0.500 37.792 38.460 -0.280 0.000 0.975 109 Y HN 0.033 nan 8.280 nan 0.000 0.498 110 I N -0.435 119.679 120.570 -0.760 0.000 2.439 110 I HA -0.216 3.959 4.170 0.008 0.000 0.251 110 I C 2.162 177.937 176.117 -0.569 0.000 1.139 110 I CA 1.266 61.988 61.300 -0.964 0.000 1.438 110 I CB -0.926 36.156 38.000 -1.531 0.000 1.085 110 I HN 0.439 nan 8.210 nan 0.000 0.427 111 Y N 0.393 120.413 120.300 -0.467 0.000 2.114 111 Y HA -0.227 4.325 4.550 0.003 0.000 0.284 111 Y C 2.388 178.150 175.900 -0.230 0.000 1.143 111 Y CA 2.324 60.259 58.100 -0.276 0.000 1.135 111 Y CB -0.765 37.576 38.460 -0.200 0.000 0.980 111 Y HN 0.005 nan 8.280 nan 0.000 0.499 112 V N 1.076 120.824 119.914 -0.276 0.000 2.392 112 V HA -0.325 3.800 4.120 0.008 0.000 0.249 112 V C 2.273 178.152 176.094 -0.359 0.000 1.059 112 V CA 2.413 64.531 62.300 -0.303 0.000 1.051 112 V CB -0.660 31.085 31.823 -0.130 0.000 0.658 112 V HN 0.361 nan 8.190 nan 0.000 0.455 113 R N 0.252 120.515 120.500 -0.396 0.000 2.276 113 R HA -0.038 4.307 4.340 0.008 0.000 0.203 113 R C 1.810 177.962 176.300 -0.248 0.000 1.017 113 R CA 1.407 57.311 56.100 -0.327 0.000 1.010 113 R CB -0.197 29.863 30.300 -0.401 0.000 0.900 113 R HN 0.726 nan 8.270 nan 0.000 0.469 114 T N -3.344 111.025 114.554 -0.308 0.000 3.091 114 T HA 0.264 4.619 4.350 0.008 0.000 0.277 114 T C 0.298 174.839 174.700 -0.266 0.000 0.996 114 T CA -0.595 61.377 62.100 -0.215 0.000 0.897 114 T CB 0.185 68.968 68.868 -0.143 0.000 1.109 114 T HN -0.070 nan 8.240 nan 0.000 0.534 115 N N 0.000 118.453 118.700 -0.411 0.000 1.763 115 N HA 0.000 4.745 4.740 0.008 0.000 0.220 115 N CA 0.000 52.797 53.050 -0.421 0.000 0.885 115 N CB 0.000 37.995 38.487 -0.820 0.000 1.341 115 N HN 0.000 nan 8.380 nan 0.000 0.667