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_A 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 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 K N 0.106 120.522 120.400 0.028 0.000 2.395 2 K HA 0.652 4.970 4.320 -0.003 0.000 0.247 2 K C 0.187 176.827 176.600 0.067 0.000 0.973 2 K CA -0.762 55.551 56.287 0.044 0.000 0.828 2 K CB 1.322 33.850 32.500 0.048 0.000 1.272 2 K HN 0.753 nan 8.250 nan 0.000 0.439 3 I N 1.295 121.917 120.570 0.086 0.000 2.264 3 I HA -0.196 3.972 4.170 -0.003 0.000 0.248 3 I C 1.668 177.928 176.117 0.238 0.000 1.111 3 I CA 1.452 62.833 61.300 0.135 0.000 1.382 3 I CB -0.708 37.391 38.000 0.165 0.000 1.060 3 I HN 0.794 nan 8.210 nan 0.000 0.418 4 E N 1.480 121.807 120.200 0.211 0.000 2.153 4 E HA -0.215 4.133 4.350 -0.003 0.000 0.194 4 E C 1.672 178.405 176.600 0.221 0.000 0.988 4 E CA 1.372 57.915 56.400 0.239 0.000 0.811 4 E CB -0.159 29.615 29.700 0.123 0.000 0.746 4 E HN 0.399 nan 8.360 nan 0.000 0.466 5 D N -0.157 120.331 120.400 0.148 0.000 2.178 5 D HA -0.123 4.515 4.640 -0.003 0.000 0.202 5 D C 1.980 178.367 176.300 0.144 0.000 0.974 5 D CA 0.950 55.023 54.000 0.122 0.000 0.841 5 D CB -0.062 40.780 40.800 0.071 0.000 0.953 5 D HN 0.359 nan 8.370 nan 0.000 0.478 6 I N 0.003 120.651 120.570 0.130 0.000 2.202 6 I HA -0.277 3.891 4.170 -0.003 0.000 0.242 6 I C 2.180 178.447 176.117 0.250 0.000 1.091 6 I CA 0.920 62.288 61.300 0.115 0.000 1.368 6 I CB -0.321 37.680 38.000 0.001 0.000 1.058 6 I HN -0.055 nan 8.210 nan 0.000 0.410 7 Y N 1.031 121.477 120.300 0.243 0.000 2.181 7 Y HA -0.253 4.292 4.550 -0.009 0.000 0.288 7 Y C 2.808 178.849 175.900 0.236 0.000 1.146 7 Y CA 1.212 59.462 58.100 0.250 0.000 1.164 7 Y CB -0.419 38.120 38.460 0.130 0.000 0.982 7 Y HN 0.173 nan 8.280 nan 0.000 0.515 8 Q N -0.805 119.184 119.800 0.315 0.000 2.124 8 Q HA -0.211 4.127 4.340 -0.003 0.000 0.202 8 Q C 2.254 178.331 176.000 0.127 0.000 0.977 8 Q CA 1.386 57.301 55.803 0.187 0.000 0.850 8 Q CB -0.961 27.858 28.738 0.135 0.000 0.901 8 Q HN 0.573 nan 8.270 nan 0.000 0.429 9 F N 0.215 120.149 119.950 -0.026 0.000 2.161 9 F HA -0.229 4.300 4.527 0.005 0.000 0.300 9 F C 1.593 177.221 175.800 -0.287 0.000 1.089 9 F CA 1.269 59.140 58.000 -0.216 0.000 1.282 9 F CB -0.159 38.597 39.000 -0.407 0.000 1.010 9 F HN -0.035 nan 8.300 nan 0.000 0.485 10 F N 0.506 120.499 119.950 0.073 0.000 2.270 10 F HA 0.007 4.526 4.527 -0.013 0.000 0.295 10 F C 2.312 178.083 175.800 -0.049 0.000 1.087 10 F CA 1.175 59.168 58.000 -0.011 0.000 1.365 10 F CB -0.728 38.325 39.000 0.087 0.000 1.056 10 F HN -0.054 nan 8.300 nan 0.000 0.506 11 E N -0.116 120.195 120.200 0.185 0.000 2.158 11 E HA -0.068 4.280 4.350 -0.003 0.000 0.191 11 E C -0.055 176.552 176.600 0.012 0.000 0.982 11 E CA 0.863 57.324 56.400 0.102 0.000 0.823 11 E CB -0.245 29.531 29.700 0.127 0.000 0.766 11 E HN 0.446 nan 8.360 nan 0.000 0.468 12 N N 1.242 119.922 118.700 -0.034 0.000 2.750 12 N HA 0.183 4.921 4.740 -0.003 0.000 0.253 12 N C -2.842 172.564 175.510 -0.174 0.000 1.408 12 N CA -1.231 51.773 53.050 -0.076 0.000 0.780 12 N CB 1.604 40.071 38.487 -0.033 0.000 1.191 12 N HN -0.115 nan 8.380 nan 0.000 0.511 13 P HA -0.023 nan 4.420 nan 0.000 0.260 13 P C -2.209 174.904 177.300 -0.311 0.000 1.172 13 P CA -0.378 62.457 63.100 -0.442 0.000 0.760 13 P CB 0.044 31.521 31.700 -0.372 0.000 0.773 14 P HA 0.197 nan 4.420 nan 0.000 0.274 14 P C -2.374 174.850 177.300 -0.127 0.000 1.237 14 P CA -1.416 61.609 63.100 -0.126 0.000 0.793 14 P CB -0.432 31.262 31.700 -0.011 0.000 0.977 15 P HA 0.061 nan 4.420 nan 0.000 0.270 15 P C -0.394 176.831 177.300 -0.125 0.000 1.223 15 P CA 0.163 63.162 63.100 -0.167 0.000 0.785 15 P CB 0.135 31.740 31.700 -0.158 0.000 0.923 16 T N 2.175 116.560 114.554 -0.283 0.000 2.780 16 T HA 0.225 4.573 4.350 -0.003 0.000 0.294 16 T C -0.260 174.441 174.700 0.002 0.000 0.949 16 T CA 0.183 62.209 62.100 -0.123 0.000 1.074 16 T CB -0.250 68.470 68.868 -0.247 0.000 0.910 16 T HN 0.162 nan 8.240 nan 0.000 0.501 17 Y N 2.900 123.222 120.300 0.037 0.000 2.336 17 Y HA 0.327 4.875 4.550 -0.005 0.000 0.335 17 Y C 0.784 176.743 175.900 0.098 0.000 1.046 17 Y CA -0.912 57.225 58.100 0.063 0.000 1.198 17 Y CB 0.387 38.867 38.460 0.034 0.000 1.182 17 Y HN 0.452 nan 8.280 nan 0.000 0.502 18 L N 4.569 125.898 121.223 0.177 0.000 2.485 18 L HA 0.085 4.423 4.340 -0.003 0.000 0.275 18 L C 0.549 177.476 176.870 0.095 0.000 1.207 18 L CA -0.478 54.443 54.840 0.135 0.000 0.855 18 L CB -0.048 42.027 42.059 0.026 0.000 1.114 18 L HN 0.746 nan 8.230 nan 0.000 0.485 19 C N 0.954 120.286 119.300 0.052 0.000 2.345 19 C HA 0.208 4.666 4.460 -0.003 0.000 0.369 19 C C 1.578 176.546 174.990 -0.037 0.000 1.273 19 C CA -0.710 58.319 59.018 0.018 0.000 2.310 19 C CB 1.167 28.913 27.740 0.010 0.000 2.219 19 C HN 0.993 nan 8.230 nan 0.000 0.587 20 Q N 0.416 120.184 119.800 -0.053 0.000 2.077 20 Q HA -0.229 4.109 4.340 -0.003 0.000 0.206 20 Q C 2.011 177.913 176.000 -0.162 0.000 0.989 20 Q CA 2.669 58.412 55.803 -0.099 0.000 0.853 20 Q CB -0.097 28.582 28.738 -0.100 0.000 0.907 20 Q HN 0.893 nan 8.270 nan 0.000 0.418 21 E N -0.528 119.573 120.200 -0.166 0.000 2.085 21 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 21 E C 1.963 178.454 176.600 -0.182 0.000 0.994 21 E CA 1.640 57.922 56.400 -0.198 0.000 0.801 21 E CB -0.121 29.487 29.700 -0.154 0.000 0.743 21 E HN 0.195 nan 8.360 nan 0.000 0.453 22 V N 0.738 120.542 119.914 -0.183 0.000 2.379 22 V HA -0.184 3.934 4.120 -0.003 0.000 0.245 22 V C 2.195 178.204 176.094 -0.142 0.000 1.044 22 V CA 1.584 63.759 62.300 -0.209 0.000 1.036 22 V CB -0.774 30.847 31.823 -0.337 0.000 0.664 22 V HN 0.351 nan 8.190 nan 0.000 0.453 23 A N 0.075 122.815 122.820 -0.133 0.000 1.940 23 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 23 A C 2.188 179.690 177.584 -0.136 0.000 1.176 23 A CA 1.862 53.829 52.037 -0.117 0.000 0.631 23 A CB -0.563 18.383 19.000 -0.090 0.000 0.814 23 A HN 0.508 nan 8.150 nan 0.000 0.446 24 I N -0.604 119.873 120.570 -0.155 0.000 2.179 24 I HA -0.344 3.824 4.170 -0.003 0.000 0.242 24 I C 2.464 178.508 176.117 -0.120 0.000 1.088 24 I CA 1.315 62.526 61.300 -0.148 0.000 1.357 24 I CB -0.435 37.439 38.000 -0.210 0.000 1.051 24 I HN 0.396 nan 8.210 nan 0.000 0.409 25 C N -0.349 118.896 119.300 -0.092 0.000 2.446 25 C HA -0.191 4.267 4.460 -0.003 0.000 0.277 25 C C 2.795 177.717 174.990 -0.113 0.000 1.275 25 C CA 0.393 59.400 59.018 -0.019 0.000 1.727 25 C CB -1.049 26.737 27.740 0.077 0.000 2.010 25 C HN 0.559 nan 8.230 nan 0.000 0.486 26 Y N 1.914 121.922 120.300 -0.487 0.000 2.145 26 Y HA -0.137 4.412 4.550 -0.001 0.000 0.286 26 Y C 2.116 177.730 175.900 -0.477 0.000 1.145 26 Y CA 1.383 58.864 58.100 -1.030 0.000 1.148 26 Y CB -0.637 36.932 38.460 -1.484 0.000 0.981 26 Y HN 0.294 nan 8.280 nan 0.000 0.507 27 I N -0.097 120.078 120.570 -0.659 0.000 2.208 27 I HA -0.346 3.822 4.170 -0.003 0.000 0.245 27 I C 2.415 178.283 176.117 -0.415 0.000 1.097 27 I CA 1.505 62.434 61.300 -0.619 0.000 1.363 27 I CB -0.464 37.307 38.000 -0.382 0.000 1.051 27 I HN 0.270 nan 8.210 nan 0.000 0.413 28 L N -0.611 120.466 121.223 -0.244 0.000 2.083 28 L HA -0.253 4.085 4.340 -0.003 0.000 0.209 28 L C 2.688 179.501 176.870 -0.095 0.000 1.083 28 L CA 1.317 56.083 54.840 -0.122 0.000 0.752 28 L CB -0.764 41.285 42.059 -0.016 0.000 0.899 28 L HN 0.286 nan 8.230 nan 0.000 0.433 29 Y N 0.418 120.588 120.300 -0.216 0.000 2.128 29 Y HA -0.257 4.292 4.550 -0.002 0.000 0.284 29 Y C 2.306 178.107 175.900 -0.166 0.000 1.154 29 Y CA 1.812 59.838 58.100 -0.123 0.000 1.149 29 Y CB -0.439 37.983 38.460 -0.064 0.000 0.976 29 Y HN -0.142 nan 8.280 nan 0.000 0.505 30 V N 0.670 120.300 119.914 -0.474 0.000 2.307 30 V HA -0.296 3.822 4.120 -0.003 0.000 0.245 30 V C 2.519 178.414 176.094 -0.331 0.000 1.045 30 V CA 1.947 63.950 62.300 -0.495 0.000 1.024 30 V CB -0.774 30.747 31.823 -0.503 0.000 0.651 30 V HN 0.466 nan 8.190 nan 0.000 0.449 31 L N -0.592 120.475 121.223 -0.260 0.000 2.191 31 L HA -0.169 4.169 4.340 -0.003 0.000 0.212 31 L C 2.316 179.118 176.870 -0.112 0.000 1.103 31 L CA 1.276 56.027 54.840 -0.150 0.000 0.769 31 L CB -0.515 41.475 42.059 -0.116 0.000 0.908 31 L HN 0.332 nan 8.230 nan 0.000 0.438 32 L N -0.729 120.414 121.223 -0.134 0.000 2.275 32 L HA -0.187 4.151 4.340 -0.003 0.000 0.215 32 L C 2.391 179.199 176.870 -0.104 0.000 1.119 32 L CA 0.946 55.734 54.840 -0.087 0.000 0.790 32 L CB -0.265 41.754 42.059 -0.067 0.000 0.919 32 L HN 0.370 nan 8.230 nan 0.000 0.443 33 Q N -0.600 119.100 119.800 -0.167 0.000 2.398 33 Q HA 0.215 4.553 4.340 -0.003 0.000 0.204 33 Q C 0.682 176.634 176.000 -0.080 0.000 0.932 33 Q CA 0.485 56.204 55.803 -0.141 0.000 0.916 33 Q CB 0.643 29.255 28.738 -0.209 0.000 1.024 33 Q HN 0.465 nan 8.270 nan 0.000 0.504 34 G N 1.358 110.117 108.800 -0.068 0.000 2.345 34 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.310 34 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.310 34 G C -1.542 173.352 174.900 -0.011 0.000 1.476 34 G CA -1.013 44.072 45.100 -0.024 0.000 0.978 34 G HN 0.207 nan 8.290 nan 0.000 0.656 35 E N -0.323 119.897 120.200 0.033 0.000 2.467 35 E HA 0.474 4.822 4.350 -0.003 0.000 0.264 35 E C 0.263 176.905 176.600 0.070 0.000 1.020 35 E CA 0.534 56.973 56.400 0.065 0.000 0.945 35 E CB 1.274 31.044 29.700 0.117 0.000 0.942 35 E HN 0.657 nan 8.360 nan 0.000 0.449 36 S N 1.578 117.330 115.700 0.087 0.000 2.840 36 S HA 0.646 5.114 4.470 -0.003 0.000 0.307 36 S C -1.859 172.885 174.600 0.240 0.000 1.180 36 S CA -0.681 57.582 58.200 0.105 0.000 0.846 36 S CB 0.813 63.972 63.200 -0.067 0.000 1.233 36 S HN 0.625 nan 8.310 nan 0.000 0.548 37 Y N -1.881 118.440 120.300 0.035 0.000 2.625 37 Y HA 0.695 5.244 4.550 -0.002 0.000 0.338 37 Y C 1.057 177.003 175.900 0.077 0.000 1.123 37 Y CA -0.706 57.447 58.100 0.090 0.000 1.046 37 Y CB 0.427 38.887 38.460 -0.001 0.000 1.299 37 Y HN 0.656 nan 8.280 nan 0.000 0.464 38 G N 0.642 109.583 108.800 0.236 0.000 2.599 38 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.219 38 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.219 38 G C 1.430 176.317 174.900 -0.022 0.000 1.193 38 G CA 2.441 47.565 45.100 0.041 0.000 0.778 38 G HN 1.035 nan 8.290 nan 0.000 0.589 39 T N -1.148 113.462 114.554 0.094 0.000 2.759 39 T HA -0.107 4.241 4.350 -0.003 0.000 0.269 39 T C 2.062 176.664 174.700 -0.162 0.000 1.042 39 T CA 1.928 64.052 62.100 0.040 0.000 1.140 39 T CB -0.254 68.731 68.868 0.194 0.000 0.864 39 T HN 0.527 nan 8.240 nan 0.000 0.455 40 E N 0.662 120.520 120.200 -0.570 0.000 2.107 40 E HA -0.024 4.324 4.350 -0.003 0.000 0.191 40 E C 2.250 178.676 176.600 -0.291 0.000 0.982 40 E CA 0.641 56.687 56.400 -0.591 0.000 0.809 40 E CB -0.276 28.718 29.700 -1.176 0.000 0.756 40 E HN 0.565 nan 8.360 nan 0.000 0.459 41 L N 0.688 121.752 121.223 -0.264 0.000 2.042 41 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 41 L C 2.465 179.355 176.870 0.033 0.000 1.076 41 L CA 1.062 55.839 54.840 -0.106 0.000 0.749 41 L CB -0.313 41.647 42.059 -0.164 0.000 0.893 41 L HN 0.267 nan 8.230 nan 0.000 0.432 42 I N -0.986 119.562 120.570 -0.037 0.000 2.193 42 I HA -0.271 3.897 4.170 -0.003 0.000 0.240 42 I C 2.657 178.761 176.117 -0.021 0.000 1.084 42 I CA 0.971 62.257 61.300 -0.022 0.000 1.365 42 I CB -0.198 37.794 38.000 -0.014 0.000 1.064 42 I HN 0.264 nan 8.210 nan 0.000 0.410 43 Q N 1.055 120.838 119.800 -0.027 0.000 2.084 43 Q HA -0.272 4.066 4.340 -0.003 0.000 0.202 43 Q C 2.130 178.129 176.000 -0.002 0.000 0.978 43 Q CA 1.776 57.571 55.803 -0.015 0.000 0.844 43 Q CB -0.327 28.401 28.738 -0.016 0.000 0.898 43 Q HN 0.424 nan 8.270 nan 0.000 0.426 44 Q N -0.843 118.961 119.800 0.008 0.000 2.170 44 Q HA -0.174 4.164 4.340 -0.003 0.000 0.203 44 Q C 1.878 177.934 176.000 0.093 0.000 0.976 44 Q CA 1.363 57.198 55.803 0.053 0.000 0.858 44 Q CB -0.172 28.606 28.738 0.067 0.000 0.907 44 Q HN 0.444 nan 8.270 nan 0.000 0.433 45 L N 0.981 122.247 121.223 0.072 0.000 2.017 45 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 45 L C 2.149 179.028 176.870 0.016 0.000 1.073 45 L CA 2.200 57.008 54.840 -0.053 0.000 0.745 45 L CB -0.578 41.260 42.059 -0.369 0.000 0.894 45 L HN 0.277 nan 8.230 nan 0.000 0.432 46 E N -1.435 118.761 120.200 -0.007 0.000 2.110 46 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 46 E C 1.824 178.432 176.600 0.014 0.000 0.988 46 E CA 1.658 58.061 56.400 0.005 0.000 0.804 46 E CB -0.014 29.675 29.700 -0.018 0.000 0.745 46 E HN 0.586 nan 8.360 nan 0.000 0.458 47 T N 0.568 115.126 114.554 0.006 0.000 2.777 47 T HA -0.104 4.245 4.350 -0.003 0.000 0.266 47 T C 1.510 176.188 174.700 -0.037 0.000 1.040 47 T CA 1.293 63.390 62.100 -0.005 0.000 1.141 47 T CB -0.112 68.757 68.868 0.002 0.000 0.868 47 T HN 0.252 nan 8.240 nan 0.000 0.444 48 E N -0.027 120.131 120.200 -0.070 0.000 2.158 48 E HA -0.025 4.323 4.350 -0.003 0.000 0.191 48 E C 0.160 176.448 176.600 -0.519 0.000 0.982 48 E CA 0.657 56.900 56.400 -0.262 0.000 0.823 48 E CB 0.224 29.774 29.700 -0.250 0.000 0.766 48 E HN 0.502 nan 8.360 nan 0.000 0.468 49 H N -0.746 118.381 119.070 0.096 0.000 2.607 49 H HA 0.169 4.722 4.556 -0.005 0.000 0.248 49 H C -2.145 173.264 175.328 0.135 0.000 1.355 49 H CA -1.906 54.222 56.048 0.133 0.000 1.524 49 H CB 1.118 30.977 29.762 0.162 0.000 1.563 49 H HN 0.023 nan 8.280 nan 0.000 0.509 50 P HA -0.158 nan 4.420 nan 0.000 0.219 50 P C 1.508 178.824 177.300 0.027 0.000 1.144 50 P CA 1.598 64.732 63.100 0.057 0.000 0.806 50 P CB 0.158 31.873 31.700 0.025 0.000 0.771 51 T N -6.445 108.138 114.554 0.049 0.000 3.188 51 T HA 0.117 4.465 4.350 -0.003 0.000 0.250 51 T C 0.038 174.501 174.700 -0.395 0.000 1.077 51 T CA -0.110 61.896 62.100 -0.158 0.000 0.967 51 T CB -0.690 68.043 68.868 -0.225 0.000 1.006 51 T HN -0.034 nan 8.240 nan 0.000 0.552 52 Y N 0.305 120.576 120.300 -0.048 0.000 2.576 52 Y HA 0.782 5.332 4.550 -0.001 0.000 0.346 52 Y C 0.294 176.063 175.900 -0.218 0.000 1.018 52 Y CA -1.526 56.517 58.100 -0.095 0.000 1.050 52 Y CB 1.595 40.050 38.460 -0.007 0.000 1.280 52 Y HN -0.142 nan 8.280 nan 0.000 0.474 53 R N 1.491 121.849 120.500 -0.237 0.000 2.774 53 R HA 0.598 4.936 4.340 -0.003 0.000 0.272 53 R C -2.169 173.882 176.300 -0.414 0.000 1.000 53 R CA -1.210 54.587 56.100 -0.505 0.000 0.906 53 R CB 2.595 32.176 30.300 -1.199 0.000 1.227 53 R HN 0.607 nan 8.270 nan 0.000 0.468 54 L N 1.069 122.134 121.223 -0.263 0.000 2.404 54 L HA 0.408 4.747 4.340 -0.003 0.000 0.272 54 L C -0.193 176.707 176.870 0.049 0.000 0.980 54 L CA -0.194 54.593 54.840 -0.087 0.000 0.836 54 L CB 1.741 43.737 42.059 -0.105 0.000 1.238 54 L HN 0.774 nan 8.230 nan 0.000 0.408 55 S N 1.638 117.464 115.700 0.208 0.000 2.603 55 S HA 0.179 4.647 4.470 -0.003 0.000 0.268 55 S C 0.773 175.451 174.600 0.129 0.000 1.317 55 S CA 0.143 58.484 58.200 0.236 0.000 1.012 55 S CB 1.039 64.382 63.200 0.237 0.000 0.926 55 S HN 0.767 nan 8.310 nan 0.000 0.539 56 D N 1.324 121.808 120.400 0.140 0.000 2.144 56 D HA -0.088 4.550 4.640 -0.003 0.000 0.199 56 D C 1.725 178.143 176.300 0.196 0.000 0.984 56 D CA 1.873 55.979 54.000 0.176 0.000 0.834 56 D CB -0.330 40.580 40.800 0.183 0.000 0.955 56 D HN 0.674 nan 8.370 nan 0.000 0.465 57 T N -0.890 113.745 114.554 0.136 0.000 2.777 57 T HA -0.101 4.247 4.350 -0.003 0.000 0.266 57 T C 2.010 176.764 174.700 0.091 0.000 1.040 57 T CA 1.125 63.293 62.100 0.112 0.000 1.141 57 T CB -0.260 68.649 68.868 0.068 0.000 0.868 57 T HN -0.004 nan 8.240 nan 0.000 0.444 58 V N 1.673 121.627 119.914 0.067 0.000 2.453 58 V HA -0.063 4.055 4.120 -0.003 0.000 0.247 58 V C 2.361 178.442 176.094 -0.021 0.000 1.048 58 V CA 1.037 63.355 62.300 0.029 0.000 1.049 58 V CB -0.677 31.169 31.823 0.038 0.000 0.672 58 V HN 0.335 nan 8.190 nan 0.000 0.457 59 L N -0.023 121.169 121.223 -0.052 0.000 1.990 59 L HA -0.211 4.127 4.340 -0.003 0.000 0.213 59 L C 2.233 178.919 176.870 -0.306 0.000 1.072 59 L CA 2.322 57.027 54.840 -0.224 0.000 0.755 59 L CB -0.824 41.036 42.059 -0.331 0.000 0.889 59 L HN 0.377 nan 8.230 nan 0.000 0.432 60 Y N -0.904 119.377 120.300 -0.032 0.000 2.519 60 Y HA 0.036 4.584 4.550 -0.003 0.000 0.287 60 Y C 2.625 178.509 175.900 -0.026 0.000 1.128 60 Y CA 0.944 59.020 58.100 -0.039 0.000 1.282 60 Y CB -0.414 38.040 38.460 -0.011 0.000 1.027 60 Y HN 0.192 nan 8.280 nan 0.000 0.551 61 S N -0.214 115.535 115.700 0.081 0.000 2.387 61 S HA -0.148 4.320 4.470 -0.003 0.000 0.226 61 S C 2.336 176.958 174.600 0.038 0.000 1.026 61 S CA 0.958 59.193 58.200 0.059 0.000 0.972 61 S CB -0.392 62.829 63.200 0.036 0.000 0.814 61 S HN 0.516 nan 8.310 nan 0.000 0.477 62 A N 1.784 124.589 122.820 -0.026 0.000 1.898 62 A HA 0.005 4.323 4.320 -0.003 0.000 0.216 62 A C 1.972 179.528 177.584 -0.046 0.000 1.181 62 A CA 0.929 52.936 52.037 -0.050 0.000 0.620 62 A CB -0.532 18.393 19.000 -0.126 0.000 0.819 62 A HN 0.388 nan 8.150 nan 0.000 0.442 63 I N 0.254 120.737 120.570 -0.144 0.000 2.226 63 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 63 I C 2.383 178.455 176.117 -0.074 0.000 1.100 63 I CA 1.952 63.124 61.300 -0.214 0.000 1.374 63 I CB -1.079 36.737 38.000 -0.306 0.000 1.057 63 I HN 0.481 nan 8.210 nan 0.000 0.413 64 K N 0.757 121.168 120.400 0.018 0.000 2.032 64 K HA -0.259 4.059 4.320 -0.003 0.000 0.209 64 K C 2.394 179.003 176.600 0.016 0.000 1.048 64 K CA 1.651 57.958 56.287 0.034 0.000 0.927 64 K CB -0.425 32.115 32.500 0.067 0.000 0.712 64 K HN 0.109 nan 8.250 nan 0.000 0.441 65 F N 1.744 121.649 119.950 -0.075 0.000 2.069 65 F HA -0.211 4.314 4.527 -0.002 0.000 0.298 65 F C 1.738 177.456 175.800 -0.137 0.000 1.113 65 F CA 1.569 59.520 58.000 -0.081 0.000 1.214 65 F CB -0.262 38.693 39.000 -0.074 0.000 0.978 65 F HN -0.008 nan 8.300 nan 0.000 0.474 66 L N 0.065 121.237 121.223 -0.084 0.000 2.017 66 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 66 L C 2.513 179.160 176.870 -0.372 0.000 1.073 66 L CA 1.745 56.410 54.840 -0.292 0.000 0.745 66 L CB -0.816 41.119 42.059 -0.205 0.000 0.894 66 L HN 0.208 nan 8.230 nan 0.000 0.432 67 E N -0.083 119.980 120.200 -0.229 0.000 2.072 67 E HA -0.202 4.146 4.350 -0.003 0.000 0.191 67 E C 1.739 178.226 176.600 -0.187 0.000 0.985 67 E CA 1.148 57.447 56.400 -0.169 0.000 0.801 67 E CB -0.109 29.553 29.700 -0.064 0.000 0.750 67 E HN 0.474 nan 8.360 nan 0.000 0.452 68 D N 0.820 121.100 120.400 -0.200 0.000 2.149 68 D HA -0.114 4.524 4.640 -0.003 0.000 0.198 68 D C 1.334 177.496 176.300 -0.230 0.000 0.990 68 D CA 0.823 54.714 54.000 -0.182 0.000 0.839 68 D CB -0.249 40.450 40.800 -0.169 0.000 0.948 68 D HN 0.101 nan 8.370 nan 0.000 0.460 69 N N 0.563 119.029 118.700 -0.390 0.000 2.336 69 N HA -0.008 4.731 4.740 -0.003 0.000 0.189 69 N C -0.114 175.235 175.510 -0.269 0.000 1.113 69 N CA 0.059 52.907 53.050 -0.336 0.000 0.858 69 N CB 0.508 38.660 38.487 -0.560 0.000 0.970 69 N HN 0.016 nan 8.380 nan 0.000 0.471 70 R N -0.869 119.451 120.500 -0.300 0.000 3.770 70 R HA -0.192 4.146 4.340 -0.003 0.000 0.305 70 R C 0.793 176.742 176.300 -0.585 0.000 1.184 70 R CA 0.734 56.685 56.100 -0.247 0.000 0.823 70 R CB -2.679 27.608 30.300 -0.022 0.000 1.285 70 R HN 0.288 nan 8.270 nan 0.000 0.499 71 A N 0.350 122.528 122.820 -1.070 0.000 2.072 71 A HA 0.262 4.580 4.320 -0.003 0.000 0.216 71 A C 1.251 178.431 177.584 -0.673 0.000 1.156 71 A CA 1.081 52.096 52.037 -1.702 0.000 0.701 71 A CB 0.117 17.969 19.000 -1.913 0.000 0.816 71 A HN 0.505 nan 8.150 nan 0.000 0.458 72 I N -3.915 116.414 120.570 -0.402 0.000 2.969 72 I HA 0.681 4.849 4.170 -0.003 0.000 0.307 72 I C -0.657 175.419 176.117 -0.068 0.000 1.149 72 I CA -0.720 60.481 61.300 -0.166 0.000 1.008 72 I CB 2.406 40.336 38.000 -0.117 0.000 1.232 72 I HN -0.021 nan 8.210 nan 0.000 0.435 73 T N 0.441 115.006 114.554 0.018 0.000 2.856 73 T HA 0.828 5.176 4.350 -0.003 0.000 0.283 73 T C -0.127 174.619 174.700 0.077 0.000 1.008 73 T CA -0.646 61.477 62.100 0.039 0.000 0.997 73 T CB 1.612 70.499 68.868 0.032 0.000 0.992 73 T HN 1.084 nan 8.240 nan 0.000 0.454 74 G N 1.159 109.964 108.800 0.009 0.000 2.453 74 G HA2 0.723 4.681 3.960 -0.003 0.000 0.323 74 G HA3 0.723 4.681 3.960 -0.003 0.000 0.323 74 G C -1.594 173.213 174.900 -0.154 0.000 1.198 74 G CA -1.150 43.820 45.100 -0.217 0.000 0.959 74 G HN 1.101 nan 8.290 nan 0.000 0.482 75 Y N -1.835 118.197 120.300 -0.446 0.000 2.656 75 Y HA 0.667 5.215 4.550 -0.003 0.000 0.334 75 Y C -1.860 173.790 175.900 -0.416 0.000 1.179 75 Y CA -2.605 55.298 58.100 -0.327 0.000 1.050 75 Y CB 0.950 39.323 38.460 -0.145 0.000 1.308 75 Y HN 0.530 nan 8.280 nan 0.000 0.456 76 W N 2.936 124.203 121.300 -0.056 0.000 2.351 76 W HA 0.610 5.268 4.660 -0.003 0.000 0.311 76 W C -0.190 176.287 176.519 -0.071 0.000 1.168 76 W CA -0.482 56.774 57.345 -0.149 0.000 1.200 76 W CB 1.581 31.009 29.460 -0.053 0.000 1.221 76 W HN 0.509 nan 8.180 nan 0.000 0.519 77 K N 3.384 123.819 120.400 0.059 0.000 2.292 77 K HA 0.352 4.670 4.320 -0.003 0.000 0.257 77 K C -0.705 175.938 176.600 0.070 0.000 0.940 77 K CA -0.990 55.343 56.287 0.076 0.000 0.811 77 K CB 1.063 33.515 32.500 -0.080 0.000 1.120 77 K HN 0.123 nan 8.250 nan 0.000 0.428 78 K N 4.781 125.225 120.400 0.073 0.000 2.227 78 K HA 0.296 4.614 4.320 -0.003 0.000 0.280 78 K C -1.026 175.579 176.600 0.008 0.000 1.041 78 K CA -0.306 55.999 56.287 0.031 0.000 0.905 78 K CB 0.522 33.038 32.500 0.026 0.000 1.068 78 K HN 0.517 nan 8.250 nan 0.000 0.470 79 L N 3.130 124.345 121.223 -0.013 0.000 2.325 79 L HA 0.382 4.720 4.340 -0.003 0.000 0.279 79 L C 0.505 177.367 176.870 -0.013 0.000 1.054 79 L CA -0.836 53.990 54.840 -0.023 0.000 0.804 79 L CB 1.461 43.492 42.059 -0.047 0.000 1.200 79 L HN 0.676 nan 8.230 nan 0.000 0.436 80 E N 1.440 121.636 120.200 -0.008 0.000 2.324 80 E HA 0.252 4.600 4.350 -0.003 0.000 0.271 80 E C 0.921 177.518 176.600 -0.006 0.000 1.028 80 E CA 0.835 57.232 56.400 -0.004 0.000 0.890 80 E CB 0.586 30.286 29.700 -0.000 0.000 1.004 80 E HN 0.800 nan 8.360 nan 0.000 0.431 81 G N 4.393 113.190 108.800 -0.006 0.000 2.217 81 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.246 81 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.246 81 G C 0.322 175.218 174.900 -0.007 0.000 0.990 81 G CA 0.334 45.431 45.100 -0.005 0.000 0.627 81 G HN 0.571 nan 8.290 nan 0.000 0.522 82 R N 0.151 120.644 120.500 -0.011 0.000 2.534 82 R HA 0.546 4.884 4.340 -0.003 0.000 0.301 82 R C 1.542 177.830 176.300 -0.019 0.000 0.961 82 R CA 0.111 56.203 56.100 -0.013 0.000 0.871 82 R CB 0.979 31.270 30.300 -0.016 0.000 1.170 82 R HN 0.191 nan 8.270 nan 0.000 0.446 83 G N 3.246 112.033 108.800 -0.020 0.000 2.394 83 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.215 83 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.215 83 G C 0.494 175.370 174.900 -0.041 0.000 1.165 83 G CA 0.083 45.165 45.100 -0.030 0.000 0.784 83 G HN 0.472 nan 8.290 nan 0.000 0.535 84 R N 1.945 122.424 120.500 -0.034 0.000 2.401 84 R HA 0.201 4.539 4.340 -0.003 0.000 0.299 84 R C -2.131 174.154 176.300 -0.025 0.000 1.064 84 R CA -1.315 54.761 56.100 -0.039 0.000 1.000 84 R CB 0.684 30.976 30.300 -0.015 0.000 0.973 84 R HN 0.124 nan 8.270 nan 0.000 0.438 85 P HA 0.094 nan 4.420 nan 0.000 0.274 85 P C -1.268 176.130 177.300 0.164 0.000 1.256 85 P CA -0.256 62.867 63.100 0.040 0.000 0.795 85 P CB 0.806 32.495 31.700 -0.018 0.000 1.038 86 R N 0.800 121.386 120.500 0.144 0.000 2.494 86 R HA 0.411 4.749 4.340 -0.003 0.000 0.305 86 R C -0.376 175.857 176.300 -0.111 0.000 0.959 86 R CA -0.955 55.150 56.100 0.009 0.000 0.864 86 R CB 1.073 31.227 30.300 -0.243 0.000 1.159 86 R HN 0.230 nan 8.270 nan 0.000 0.446 87 R N 4.748 125.068 120.500 -0.301 0.000 2.210 87 R HA 0.230 4.568 4.340 -0.003 0.000 0.338 87 R C -0.589 175.263 176.300 -0.747 0.000 1.062 87 R CA 0.062 55.656 56.100 -0.844 0.000 0.902 87 R CB 0.564 30.283 30.300 -0.968 0.000 1.050 87 R HN 0.522 nan 8.270 nan 0.000 0.461 88 M N 4.460 123.482 119.600 -0.964 0.000 2.478 88 M HA 0.338 4.816 4.480 -0.003 0.000 0.327 88 M C -0.873 174.909 176.300 -0.862 0.000 1.187 88 M CA -0.627 54.212 55.300 -0.767 0.000 1.022 88 M CB 1.464 33.570 32.600 -0.823 0.000 1.629 88 M HN 0.449 nan 8.290 nan 0.000 0.461 89 Y N 0.242 120.460 120.300 -0.137 0.000 2.499 89 Y HA 0.550 5.098 4.550 -0.003 0.000 0.347 89 Y C -0.163 175.725 175.900 -0.021 0.000 0.987 89 Y CA -0.719 57.332 58.100 -0.082 0.000 1.044 89 Y CB 1.909 40.304 38.460 -0.109 0.000 1.245 89 Y HN 0.532 nan 8.280 nan 0.000 0.461 90 Q N 1.066 120.955 119.800 0.148 0.000 2.389 90 Q HA 0.558 4.896 4.340 -0.003 0.000 0.277 90 Q C -1.347 174.680 176.000 0.045 0.000 1.082 90 Q CA -1.257 54.599 55.803 0.088 0.000 0.810 90 Q CB 3.299 32.093 28.738 0.094 0.000 1.374 90 Q HN 0.426 nan 8.270 nan 0.000 0.422 91 V N 1.581 121.508 119.914 0.021 0.000 2.740 91 V HA 0.055 4.173 4.120 -0.003 0.000 0.303 91 V C 0.218 176.333 176.094 0.037 0.000 1.054 91 V CA 0.061 62.368 62.300 0.011 0.000 1.106 91 V CB 1.291 33.136 31.823 0.037 0.000 0.957 91 V HN 0.741 nan 8.190 nan 0.000 0.486 92 S N 6.282 121.998 115.700 0.028 0.000 2.549 92 S HA 0.129 4.598 4.470 -0.003 0.000 0.283 92 S C -1.328 173.361 174.600 0.149 0.000 1.320 92 S CA -0.630 57.615 58.200 0.075 0.000 1.058 92 S CB 1.062 64.301 63.200 0.065 0.000 0.882 92 S HN 0.665 nan 8.310 nan 0.000 0.498 93 P HA -0.171 nan 4.420 nan 0.000 0.216 93 P C 1.157 178.531 177.300 0.124 0.000 1.157 93 P CA 1.102 64.260 63.100 0.097 0.000 0.880 93 P CB 0.160 31.898 31.700 0.063 0.000 0.791 94 E N -2.526 117.764 120.200 0.149 0.000 2.478 94 E HA -0.101 4.247 4.350 -0.003 0.000 0.198 94 E C 1.125 177.792 176.600 0.111 0.000 1.046 94 E CA 0.634 57.101 56.400 0.112 0.000 0.870 94 E CB -0.502 29.248 29.700 0.083 0.000 0.818 94 E HN 0.461 nan 8.360 nan 0.000 0.527 95 W N 0.846 122.163 121.300 0.027 0.000 3.353 95 W HA 0.101 4.758 4.660 -0.004 0.000 0.304 95 W C 2.145 178.689 176.519 0.041 0.000 1.273 95 W CA -0.270 57.094 57.345 0.033 0.000 1.773 95 W CB 0.185 29.655 29.460 0.017 0.000 1.095 95 W HN 0.108 nan 8.180 nan 0.000 0.676 96 Q N -0.084 119.840 119.800 0.206 0.000 2.029 96 Q HA -0.340 3.998 4.340 -0.003 0.000 0.209 96 Q C 2.106 178.189 176.000 0.137 0.000 0.999 96 Q CA 2.562 58.455 55.803 0.150 0.000 0.857 96 Q CB -0.442 28.363 28.738 0.113 0.000 0.926 96 Q HN 0.404 nan 8.270 nan 0.000 0.415 97 H N -0.815 118.270 119.070 0.026 0.000 2.321 97 H HA -0.138 4.417 4.556 -0.003 0.000 0.300 97 H C 1.939 177.272 175.328 0.009 0.000 1.087 97 H CA 2.129 58.179 56.048 0.004 0.000 1.319 97 H CB -0.127 29.616 29.762 -0.033 0.000 1.379 97 H HN 0.310 nan 8.280 nan 0.000 0.501 98 Q N 0.315 120.082 119.800 -0.056 0.000 2.084 98 Q HA -0.041 4.297 4.340 -0.003 0.000 0.202 98 Q C 2.343 178.377 176.000 0.057 0.000 0.978 98 Q CA 1.828 57.574 55.803 -0.095 0.000 0.844 98 Q CB -0.662 27.920 28.738 -0.260 0.000 0.898 98 Q HN 0.543 nan 8.270 nan 0.000 0.426 99 A N 0.285 123.214 122.820 0.183 0.000 1.972 99 A HA -0.203 4.115 4.320 -0.003 0.000 0.219 99 A C 1.879 179.517 177.584 0.089 0.000 1.169 99 A CA 1.632 53.782 52.037 0.189 0.000 0.635 99 A CB -0.528 18.589 19.000 0.194 0.000 0.810 99 A HN 0.576 nan 8.150 nan 0.000 0.446 100 E N -0.132 120.084 120.200 0.027 0.000 2.106 100 E HA -0.153 4.195 4.350 -0.003 0.000 0.192 100 E C 1.280 177.867 176.600 -0.022 0.000 0.984 100 E CA 1.007 57.412 56.400 0.008 0.000 0.806 100 E CB -0.148 29.542 29.700 -0.017 0.000 0.750 100 E HN 0.536 nan 8.360 nan 0.000 0.458 101 D N 0.829 121.165 120.400 -0.107 0.000 2.117 101 D HA -0.117 4.521 4.640 -0.003 0.000 0.198 101 D C 2.077 178.380 176.300 0.006 0.000 0.982 101 D CA 0.847 54.794 54.000 -0.089 0.000 0.828 101 D CB -0.084 40.626 40.800 -0.151 0.000 0.967 101 D HN 0.171 nan 8.370 nan 0.000 0.464 102 L N 0.690 121.941 121.223 0.046 0.000 2.141 102 L HA -0.073 4.265 4.340 -0.003 0.000 0.209 102 L C 2.545 179.485 176.870 0.118 0.000 1.094 102 L CA 0.809 55.699 54.840 0.083 0.000 0.763 102 L CB -0.376 41.752 42.059 0.114 0.000 0.908 102 L HN -0.042 nan 8.230 nan 0.000 0.437 103 A N 0.150 123.053 122.820 0.139 0.000 1.933 103 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 103 A C 2.391 180.106 177.584 0.219 0.000 1.175 103 A CA 1.310 53.489 52.037 0.236 0.000 0.628 103 A CB -0.434 18.727 19.000 0.268 0.000 0.814 103 A HN 0.303 nan 8.150 nan 0.000 0.444 104 R N -0.580 119.994 120.500 0.124 0.000 2.120 104 R HA -0.031 4.307 4.340 -0.003 0.000 0.234 104 R C 1.955 178.285 176.300 0.050 0.000 1.123 104 R CA 1.271 57.411 56.100 0.067 0.000 0.975 104 R CB -0.462 29.855 30.300 0.028 0.000 0.866 104 R HN 0.532 nan 8.270 nan 0.000 0.446 105 L N -0.397 120.871 121.223 0.076 0.000 2.083 105 L HA -0.211 4.127 4.340 -0.003 0.000 0.209 105 L C 2.468 179.399 176.870 0.103 0.000 1.083 105 L CA 1.179 56.062 54.840 0.071 0.000 0.752 105 L CB -0.603 41.493 42.059 0.062 0.000 0.899 105 L HN 0.484 nan 8.230 nan 0.000 0.433 106 W N 1.529 122.803 121.300 -0.043 0.000 2.378 106 W HA -0.209 4.449 4.660 -0.003 0.000 0.313 106 W C 2.246 178.712 176.519 -0.087 0.000 1.197 106 W CA 1.367 58.666 57.345 -0.075 0.000 1.304 106 W CB -0.244 29.158 29.460 -0.097 0.000 1.148 106 W HN 0.241 nan 8.180 nan 0.000 0.494 107 Q N 0.307 119.903 119.800 -0.338 0.000 2.096 107 Q HA -0.235 4.103 4.340 -0.003 0.000 0.204 107 Q C 1.967 177.777 176.000 -0.318 0.000 0.982 107 Q CA 1.803 57.332 55.803 -0.456 0.000 0.850 107 Q CB -0.529 28.094 28.738 -0.193 0.000 0.901 107 Q HN 0.342 nan 8.270 nan 0.000 0.422 108 N N 0.021 118.624 118.700 -0.162 0.000 2.142 108 N HA -0.162 4.576 4.740 -0.003 0.000 0.186 108 N C 1.644 177.111 175.510 -0.071 0.000 1.023 108 N CA 1.019 54.024 53.050 -0.074 0.000 0.852 108 N CB -0.320 38.151 38.487 -0.027 0.000 0.998 108 N HN 0.303 nan 8.380 nan 0.000 0.424 109 Y N 1.399 121.546 120.300 -0.255 0.000 2.128 109 Y HA -0.154 4.395 4.550 -0.001 0.000 0.284 109 Y C 2.267 177.907 175.900 -0.432 0.000 1.154 109 Y CA 1.242 59.177 58.100 -0.275 0.000 1.149 109 Y CB -0.328 37.990 38.460 -0.237 0.000 0.976 109 Y HN -0.075 nan 8.280 nan 0.000 0.505 110 I N -0.603 119.547 120.570 -0.701 0.000 2.617 110 I HA -0.167 4.001 4.170 -0.003 0.000 0.256 110 I C 2.026 177.833 176.117 -0.517 0.000 1.167 110 I CA 0.989 61.730 61.300 -0.932 0.000 1.469 110 I CB -0.740 36.315 38.000 -1.575 0.000 1.098 110 I HN 0.389 nan 8.210 nan 0.000 0.436 111 Y N 0.272 120.301 120.300 -0.452 0.000 2.133 111 Y HA -0.180 4.371 4.550 0.001 0.000 0.287 111 Y C 2.329 178.096 175.900 -0.223 0.000 1.134 111 Y CA 2.186 60.122 58.100 -0.273 0.000 1.133 111 Y CB -0.616 37.720 38.460 -0.207 0.000 0.987 111 Y HN -0.002 nan 8.280 nan 0.000 0.502 112 V N 0.803 120.583 119.914 -0.222 0.000 2.407 112 V HA -0.250 3.868 4.120 -0.003 0.000 0.248 112 V C 1.803 177.719 176.094 -0.297 0.000 1.055 112 V CA 2.182 64.326 62.300 -0.261 0.000 1.049 112 V CB -0.586 31.156 31.823 -0.135 0.000 0.662 112 V HN 0.294 nan 8.190 nan 0.000 0.455 113 R N -0.573 119.724 120.500 -0.338 0.000 2.391 113 R HA 0.175 4.513 4.340 -0.003 0.000 0.249 113 R C 0.817 177.008 176.300 -0.182 0.000 0.957 113 R CA 0.584 56.520 56.100 -0.274 0.000 1.093 113 R CB 0.227 30.315 30.300 -0.352 0.000 1.156 113 R HN 0.482 nan 8.270 nan 0.000 0.526 114 T N -2.020 112.398 114.554 -0.228 0.000 3.207 114 T HA 0.092 4.440 4.350 -0.003 0.000 0.277 114 T C -0.248 174.331 174.700 -0.201 0.000 0.865 114 T CA -0.396 61.614 62.100 -0.149 0.000 0.857 114 T CB 0.350 69.166 68.868 -0.085 0.000 1.240 114 T HN 0.099 nan 8.240 nan 0.000 0.618 115 N N 0.000 118.485 118.700 -0.359 0.000 1.763 115 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 115 N CA 0.000 52.794 53.050 -0.426 0.000 0.885 115 N CB 0.000 38.135 38.487 -0.587 0.000 1.341 115 N HN 0.000 nan 8.380 nan 0.000 0.667