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 3gac_1_B DATA FIRST_RESID 2 DATA SEQUENCE PCCELITNIS IPDDKAQNAL SEIEDAISNV LGKPVAYIMS NYDYQKNLRF DATA SEQUENCE SGSNEGYCFV RLTSIGGINR SNNSSLADKI TKILSNHLGV KPRRVYIEFR DATA SEQUENCE DCSAQNFAFS GSLFGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.262 177.300 -0.063 0.000 1.155 2 P CA 0.000 63.000 63.100 -0.166 0.000 0.800 2 P CB 0.000 31.630 31.700 -0.116 0.000 0.726 3 C N 0.397 119.683 119.300 -0.024 0.000 2.369 3 C HA 0.648 5.109 4.460 0.001 0.000 0.322 3 C C 0.128 175.104 174.990 -0.022 0.000 1.258 3 C CA -0.646 58.390 59.018 0.028 0.000 1.487 3 C CB 0.770 28.579 27.740 0.116 0.000 2.165 3 C HN 0.782 nan 8.230 nan 0.000 0.483 4 C N 4.328 123.606 119.300 -0.036 0.000 2.294 4 C HA 0.488 4.948 4.460 0.001 0.000 0.319 4 C C -0.061 174.879 174.990 -0.084 0.000 1.164 4 C CA -0.233 58.732 59.018 -0.088 0.000 1.497 4 C CB -1.000 26.686 27.740 -0.090 0.000 2.061 4 C HN 0.952 nan 8.230 nan 0.000 0.438 5 E N 4.244 124.375 120.200 -0.115 0.000 2.055 5 E HA 0.335 4.686 4.350 0.001 0.000 0.274 5 E C -0.699 175.800 176.600 -0.167 0.000 0.949 5 E CA -0.351 55.995 56.400 -0.090 0.000 0.775 5 E CB 1.318 30.997 29.700 -0.034 0.000 1.097 5 E HN 0.620 nan 8.360 nan 0.000 0.404 6 L N 5.093 126.225 121.223 -0.151 0.000 2.276 6 L HA 0.435 4.775 4.340 0.001 0.000 0.286 6 L C -1.195 175.569 176.870 -0.176 0.000 1.061 6 L CA -0.082 54.623 54.840 -0.226 0.000 0.807 6 L CB 0.500 42.388 42.059 -0.285 0.000 1.177 6 L HN 0.468 nan 8.230 nan 0.000 0.429 7 I N 4.911 125.410 120.570 -0.118 0.000 2.418 7 I HA 0.517 4.688 4.170 0.001 0.000 0.287 7 I C -0.144 175.930 176.117 -0.072 0.000 1.008 7 I CA -0.239 61.048 61.300 -0.022 0.000 1.104 7 I CB 1.910 40.004 38.000 0.157 0.000 1.264 7 I HN 0.650 nan 8.210 nan 0.000 0.438 8 T N 2.967 117.466 114.554 -0.092 0.000 2.889 8 T HA 0.261 4.611 4.350 0.001 0.000 0.315 8 T C -0.173 174.551 174.700 0.040 0.000 1.291 8 T CA -0.731 61.328 62.100 -0.068 0.000 1.028 8 T CB 1.119 69.863 68.868 -0.207 0.000 1.235 8 T HN 0.687 nan 8.240 nan 0.000 0.491 9 N N 2.992 121.748 118.700 0.093 0.000 2.268 9 N HA 0.211 4.952 4.740 0.001 0.000 0.204 9 N C -0.067 175.638 175.510 0.325 0.000 1.124 9 N CA -0.153 52.964 53.050 0.111 0.000 0.838 9 N CB -0.286 38.248 38.487 0.078 0.000 0.994 9 N HN 0.559 nan 8.380 nan 0.000 0.489 10 I N 0.283 121.044 120.570 0.320 0.000 2.331 10 I HA 0.166 4.337 4.170 0.001 0.000 0.292 10 I C 0.013 176.357 176.117 0.378 0.000 0.998 10 I CA -0.725 60.754 61.300 0.299 0.000 1.267 10 I CB 1.472 39.584 38.000 0.188 0.000 1.386 10 I HN -0.008 nan 8.210 nan 0.000 0.476 11 S N 7.950 123.743 115.700 0.155 0.000 2.433 11 S HA 0.727 5.198 4.470 0.001 0.000 0.310 11 S C -0.536 174.011 174.600 -0.089 0.000 1.097 11 S CA -0.611 57.497 58.200 -0.154 0.000 1.103 11 S CB 0.304 63.214 63.200 -0.482 0.000 0.992 11 S HN 0.495 nan 8.310 nan 0.000 0.469 12 I N 1.936 122.419 120.570 -0.145 0.000 2.865 12 I HA 0.704 4.874 4.170 0.001 0.000 0.302 12 I C -2.816 173.164 176.117 -0.228 0.000 1.140 12 I CA -2.924 58.288 61.300 -0.146 0.000 1.021 12 I CB 1.444 39.396 38.000 -0.079 0.000 1.233 12 I HN 0.331 nan 8.210 nan 0.000 0.427 13 P HA 0.125 nan 4.420 nan 0.000 0.269 13 P C -0.155 177.037 177.300 -0.181 0.000 1.217 13 P CA -0.066 62.945 63.100 -0.149 0.000 0.783 13 P CB 0.528 32.172 31.700 -0.094 0.000 0.898 14 D N 0.749 121.056 120.400 -0.154 0.000 2.116 14 D HA -0.188 4.453 4.640 0.001 0.000 0.193 14 D C 1.401 177.624 176.300 -0.127 0.000 0.998 14 D CA 1.537 55.446 54.000 -0.152 0.000 0.836 14 D CB -0.466 40.276 40.800 -0.097 0.000 0.951 14 D HN 0.581 nan 8.370 nan 0.000 0.449 15 D N 0.705 121.052 120.400 -0.088 0.000 2.144 15 D HA -0.173 4.467 4.640 0.001 0.000 0.199 15 D C 1.545 177.807 176.300 -0.063 0.000 0.984 15 D CA 0.878 54.840 54.000 -0.062 0.000 0.834 15 D CB -0.144 40.631 40.800 -0.041 0.000 0.955 15 D HN 0.078 nan 8.370 nan 0.000 0.465 16 K N 0.991 121.346 120.400 -0.075 0.000 2.103 16 K HA 0.130 4.450 4.320 0.001 0.000 0.204 16 K C 2.329 178.874 176.600 -0.092 0.000 1.052 16 K CA 1.006 57.264 56.287 -0.049 0.000 0.945 16 K CB -0.629 31.855 32.500 -0.028 0.000 0.722 16 K HN 0.248 nan 8.250 nan 0.000 0.443 17 A N 1.990 124.679 122.820 -0.220 0.000 1.883 17 A HA -0.211 4.110 4.320 0.001 0.000 0.217 17 A C 2.192 179.711 177.584 -0.108 0.000 1.186 17 A CA 1.410 53.246 52.037 -0.335 0.000 0.624 17 A CB -0.366 18.206 19.000 -0.714 0.000 0.822 17 A HN 0.238 nan 8.150 nan 0.000 0.444 18 Q N -0.407 119.335 119.800 -0.097 0.000 2.096 18 Q HA -0.222 4.119 4.340 0.001 0.000 0.204 18 Q C 1.971 177.938 176.000 -0.055 0.000 0.982 18 Q CA 1.888 57.661 55.803 -0.051 0.000 0.850 18 Q CB -0.702 28.009 28.738 -0.045 0.000 0.901 18 Q HN 0.778 nan 8.270 nan 0.000 0.422 19 N N 0.590 119.250 118.700 -0.066 0.000 2.069 19 N HA -0.145 4.595 4.740 0.001 0.000 0.191 19 N C 1.602 176.988 175.510 -0.208 0.000 1.031 19 N CA 1.771 54.770 53.050 -0.085 0.000 0.852 19 N CB -0.220 38.250 38.487 -0.028 0.000 1.018 19 N HN 0.243 nan 8.380 nan 0.000 0.423 20 A N 0.482 123.146 122.820 -0.260 0.000 1.902 20 A HA -0.065 4.255 4.320 0.001 0.000 0.217 20 A C 2.316 179.790 177.584 -0.183 0.000 1.181 20 A CA 1.111 52.913 52.037 -0.391 0.000 0.623 20 A CB -0.846 18.065 19.000 -0.150 0.000 0.818 20 A HN 0.368 nan 8.150 nan 0.000 0.443 21 L N -0.766 120.419 121.223 -0.063 0.000 2.083 21 L HA -0.158 4.182 4.340 0.001 0.000 0.209 21 L C 2.901 179.740 176.870 -0.051 0.000 1.083 21 L CA 1.455 56.277 54.840 -0.030 0.000 0.752 21 L CB -0.516 41.554 42.059 0.019 0.000 0.899 21 L HN 0.501 nan 8.230 nan 0.000 0.433 22 S N -0.421 115.243 115.700 -0.060 0.000 2.370 22 S HA -0.185 4.286 4.470 0.001 0.000 0.226 22 S C 1.923 176.493 174.600 -0.051 0.000 1.033 22 S CA 1.289 59.461 58.200 -0.047 0.000 1.011 22 S CB -0.083 63.092 63.200 -0.041 0.000 0.852 22 S HN 0.377 nan 8.310 nan 0.000 0.457 23 E N 0.878 121.027 120.200 -0.084 0.000 2.077 23 E HA -0.070 4.280 4.350 0.001 0.000 0.193 23 E C 2.101 178.674 176.600 -0.045 0.000 0.989 23 E CA 1.013 57.376 56.400 -0.061 0.000 0.800 23 E CB -0.435 29.210 29.700 -0.090 0.000 0.746 23 E HN 0.605 nan 8.360 nan 0.000 0.452 24 I N 1.174 121.706 120.570 -0.062 0.000 2.226 24 I HA -0.257 3.913 4.170 0.001 0.000 0.245 24 I C 2.260 178.355 176.117 -0.036 0.000 1.100 24 I CA 1.147 62.418 61.300 -0.049 0.000 1.374 24 I CB -0.276 37.685 38.000 -0.065 0.000 1.057 24 I HN 0.074 nan 8.210 nan 0.000 0.413 25 E N 0.817 120.997 120.200 -0.034 0.000 2.085 25 E HA -0.249 4.101 4.350 0.001 0.000 0.194 25 E C 1.704 178.295 176.600 -0.016 0.000 0.994 25 E CA 1.550 57.936 56.400 -0.023 0.000 0.801 25 E CB -0.088 29.601 29.700 -0.018 0.000 0.743 25 E HN 0.470 nan 8.360 nan 0.000 0.453 26 D N 0.312 120.703 120.400 -0.015 0.000 2.117 26 D HA -0.111 4.530 4.640 0.001 0.000 0.198 26 D C 1.895 178.191 176.300 -0.007 0.000 0.982 26 D CA 1.244 55.239 54.000 -0.008 0.000 0.828 26 D CB -0.367 40.429 40.800 -0.005 0.000 0.967 26 D HN 0.172 nan 8.370 nan 0.000 0.464 27 A N 0.944 123.760 122.820 -0.008 0.000 1.883 27 A HA -0.185 4.135 4.320 0.001 0.000 0.217 27 A C 2.385 179.966 177.584 -0.005 0.000 1.186 27 A CA 1.177 53.212 52.037 -0.003 0.000 0.624 27 A CB -0.882 18.118 19.000 -0.001 0.000 0.822 27 A HN 0.201 nan 8.150 nan 0.000 0.444 28 I N -0.845 119.719 120.570 -0.009 0.000 2.163 28 I HA -0.258 3.912 4.170 0.001 0.000 0.243 28 I C 2.852 178.958 176.117 -0.019 0.000 1.085 28 I CA 1.638 62.931 61.300 -0.011 0.000 1.347 28 I CB -0.355 37.633 38.000 -0.021 0.000 1.044 28 I HN 0.390 nan 8.210 nan 0.000 0.408 29 S N 0.798 116.489 115.700 -0.016 0.000 2.359 29 S HA -0.265 4.206 4.470 0.001 0.000 0.224 29 S C 1.871 176.460 174.600 -0.018 0.000 1.035 29 S CA 2.262 60.453 58.200 -0.015 0.000 1.018 29 S CB -0.453 62.745 63.200 -0.004 0.000 0.876 29 S HN 0.494 nan 8.310 nan 0.000 0.448 30 N N 0.504 119.196 118.700 -0.013 0.000 2.069 30 N HA -0.090 4.650 4.740 0.001 0.000 0.191 30 N C 1.506 177.004 175.510 -0.020 0.000 1.031 30 N CA 2.103 55.145 53.050 -0.014 0.000 0.852 30 N CB -0.401 38.081 38.487 -0.008 0.000 1.018 30 N HN 0.293 nan 8.380 nan 0.000 0.423 31 V N 0.410 120.312 119.914 -0.020 0.000 2.346 31 V HA -0.047 4.074 4.120 0.001 0.000 0.244 31 V C 2.133 178.203 176.094 -0.040 0.000 1.037 31 V CA 1.142 63.426 62.300 -0.027 0.000 1.029 31 V CB -0.465 31.347 31.823 -0.019 0.000 0.663 31 V HN 0.321 nan 8.190 nan 0.000 0.454 32 L N 0.396 121.593 121.223 -0.044 0.000 2.418 32 L HA 0.273 4.613 4.340 0.001 0.000 0.218 32 L C 1.818 178.642 176.870 -0.077 0.000 1.125 32 L CA 0.912 55.713 54.840 -0.064 0.000 0.835 32 L CB -0.702 41.314 42.059 -0.072 0.000 0.953 32 L HN 0.579 nan 8.230 nan 0.000 0.454 33 G N 1.158 109.922 108.800 -0.061 0.000 2.160 33 G HA2 -0.297 3.663 3.960 0.001 0.000 0.251 33 G HA3 -0.297 3.663 3.960 0.001 0.000 0.251 33 G C 0.100 174.952 174.900 -0.080 0.000 1.008 33 G CA 0.179 45.242 45.100 -0.061 0.000 0.724 33 G HN 0.402 nan 8.290 nan 0.000 0.514 34 K N 1.434 121.783 120.400 -0.084 0.000 2.265 34 K HA 0.479 4.800 4.320 0.001 0.000 0.267 34 K C -2.247 174.352 176.600 -0.002 0.000 0.994 34 K CA -2.030 54.195 56.287 -0.103 0.000 0.860 34 K CB 2.488 34.888 32.500 -0.167 0.000 1.099 34 K HN 0.088 nan 8.250 nan 0.000 0.448 35 P HA -0.043 nan 4.420 nan 0.000 0.274 35 P C 0.865 178.235 177.300 0.118 0.000 1.246 35 P CA -0.379 62.785 63.100 0.107 0.000 0.795 35 P CB 0.976 32.761 31.700 0.141 0.000 1.006 36 V N 1.714 121.659 119.914 0.051 0.000 2.688 36 V HA -0.263 3.857 4.120 0.001 0.000 0.256 36 V C 2.402 178.493 176.094 -0.006 0.000 1.084 36 V CA 2.538 64.851 62.300 0.021 0.000 1.103 36 V CB -1.527 30.298 31.823 0.004 0.000 0.688 36 V HN 0.686 nan 8.190 nan 0.000 0.480 37 A N -1.241 121.556 122.820 -0.038 0.000 2.084 37 A HA -0.228 4.092 4.320 0.001 0.000 0.221 37 A C 1.743 179.119 177.584 -0.347 0.000 1.161 37 A CA 2.187 54.105 52.037 -0.198 0.000 0.653 37 A CB -0.622 18.200 19.000 -0.296 0.000 0.802 37 A HN 0.745 nan 8.150 nan 0.000 0.457 38 Y N -1.368 118.868 120.300 -0.107 0.000 2.467 38 Y HA 0.429 4.980 4.550 0.001 0.000 0.250 38 Y C 0.238 176.052 175.900 -0.142 0.000 1.155 38 Y CA -0.493 57.509 58.100 -0.164 0.000 1.249 38 Y CB 0.274 38.624 38.460 -0.184 0.000 1.146 38 Y HN 0.082 nan 8.280 nan 0.000 0.524 39 I N 1.736 122.321 120.570 0.024 0.000 2.321 39 I HA 0.198 4.368 4.170 0.001 0.000 0.291 39 I C -0.168 175.953 176.117 0.007 0.000 0.998 39 I CA -0.638 60.665 61.300 0.004 0.000 1.227 39 I CB 1.144 39.144 38.000 -0.000 0.000 1.368 39 I HN 0.034 nan 8.210 nan 0.000 0.466 40 M N 6.912 126.525 119.600 0.022 0.000 2.318 40 M HA 0.521 5.001 4.480 0.001 0.000 0.347 40 M C -0.582 175.730 176.300 0.021 0.000 1.175 40 M CA 0.111 55.435 55.300 0.039 0.000 1.075 40 M CB 1.468 34.117 32.600 0.081 0.000 1.614 40 M HN 0.694 nan 8.290 nan 0.000 0.456 41 S N 3.836 119.549 115.700 0.021 0.000 2.588 41 S HA 0.787 5.257 4.470 0.001 0.000 0.275 41 S C -1.300 173.318 174.600 0.031 0.000 1.130 41 S CA -0.888 57.318 58.200 0.010 0.000 0.855 41 S CB 2.180 65.379 63.200 -0.003 0.000 1.116 41 S HN 0.828 nan 8.310 nan 0.000 0.472 42 N N -0.402 118.317 118.700 0.031 0.000 2.405 42 N HA 0.394 5.134 4.740 0.001 0.000 0.274 42 N C -2.419 173.147 175.510 0.092 0.000 1.170 42 N CA -0.507 52.583 53.050 0.068 0.000 0.848 42 N CB 1.761 40.284 38.487 0.061 0.000 1.629 42 N HN 0.797 nan 8.380 nan 0.000 0.481 43 Y N 1.620 121.926 120.300 0.009 0.000 2.464 43 Y HA 0.333 4.883 4.550 0.001 0.000 0.326 43 Y C -0.935 174.998 175.900 0.056 0.000 0.969 43 Y CA -0.730 57.382 58.100 0.021 0.000 1.270 43 Y CB 0.780 39.249 38.460 0.014 0.000 1.103 43 Y HN 0.439 nan 8.280 nan 0.000 0.491 44 D N 5.471 125.953 120.400 0.137 0.000 2.443 44 D HA 0.038 4.678 4.640 0.001 0.000 0.221 44 D C -1.204 175.209 176.300 0.189 0.000 1.097 44 D CA -0.269 53.830 54.000 0.165 0.000 0.865 44 D CB 0.165 41.014 40.800 0.082 0.000 1.034 44 D HN 0.515 nan 8.370 nan 0.000 0.511 45 Y N 3.934 124.354 120.300 0.200 0.000 2.587 45 Y HA 0.201 4.751 4.550 0.000 0.000 0.344 45 Y C -0.552 175.411 175.900 0.104 0.000 1.061 45 Y CA 0.165 58.372 58.100 0.178 0.000 1.370 45 Y CB 0.365 38.947 38.460 0.203 0.000 1.163 45 Y HN 0.227 nan 8.280 nan 0.000 0.527 46 Q N 7.279 126.817 119.800 -0.436 0.000 2.454 46 Q HA 0.107 4.448 4.340 0.001 0.000 0.255 46 Q C 0.756 176.460 176.000 -0.493 0.000 1.034 46 Q CA -0.437 55.141 55.803 -0.376 0.000 0.736 46 Q CB 1.473 30.135 28.738 -0.126 0.000 1.210 46 Q HN 0.907 nan 8.270 nan 0.000 0.500 47 K N 0.365 120.384 120.400 -0.635 0.000 2.280 47 K HA -0.046 4.274 4.320 0.001 0.000 0.202 47 K C 0.550 177.061 176.600 -0.147 0.000 1.047 47 K CA 1.026 57.069 56.287 -0.407 0.000 0.942 47 K CB 0.385 32.757 32.500 -0.214 0.000 0.739 47 K HN 0.136 nan 8.250 nan 0.000 0.457 48 N N 0.970 119.598 118.700 -0.121 0.000 2.270 48 N HA 0.046 4.787 4.740 0.001 0.000 0.198 48 N C -0.316 175.167 175.510 -0.044 0.000 1.117 48 N CA -0.192 52.823 53.050 -0.060 0.000 0.845 48 N CB 0.174 38.632 38.487 -0.047 0.000 0.980 48 N HN 0.133 nan 8.380 nan 0.000 0.486 49 L N 1.763 122.962 121.223 -0.040 0.000 2.499 49 L HA 0.067 4.408 4.340 0.001 0.000 0.273 49 L C 0.137 177.007 176.870 -0.000 0.000 1.195 49 L CA 0.593 55.436 54.840 0.004 0.000 0.882 49 L CB 0.210 42.311 42.059 0.071 0.000 1.133 49 L HN -0.028 nan 8.230 nan 0.000 0.483 50 R N 4.647 125.116 120.500 -0.051 0.000 2.807 50 R HA 0.639 4.980 4.340 0.001 0.000 0.276 50 R C -1.582 174.582 176.300 -0.226 0.000 0.979 50 R CA -0.657 55.381 56.100 -0.103 0.000 0.928 50 R CB 2.115 32.359 30.300 -0.093 0.000 1.191 50 R HN 0.609 nan 8.270 nan 0.000 0.471 51 F N 0.139 119.797 119.950 -0.486 0.000 2.608 51 F HA 0.203 4.730 4.527 0.001 0.000 0.309 51 F C 0.183 175.768 175.800 -0.359 0.000 1.103 51 F CA -0.382 57.225 58.000 -0.654 0.000 0.954 51 F CB 2.235 40.428 39.000 -1.344 0.000 1.267 51 F HN 0.623 nan 8.300 nan 0.000 0.444 52 S N 3.687 118.689 115.700 -1.163 0.000 3.533 52 S HA -0.167 4.303 4.470 0.001 0.000 0.347 52 S C 0.875 175.242 174.600 -0.387 0.000 1.101 52 S CA 1.797 59.504 58.200 -0.822 0.000 1.009 52 S CB -1.792 60.911 63.200 -0.827 0.000 0.916 52 S HN 2.593 nan 8.310 nan 0.000 0.496 53 G N -0.905 107.718 108.800 -0.296 0.000 2.148 53 G HA2 -0.200 3.761 3.960 0.001 0.000 0.254 53 G HA3 -0.200 3.761 3.960 0.001 0.000 0.254 53 G C 0.141 174.965 174.900 -0.126 0.000 0.981 53 G CA 0.982 45.977 45.100 -0.175 0.000 0.670 53 G HN 2.301 nan 8.290 nan 0.000 0.528 54 S N -1.825 113.799 115.700 -0.127 0.000 2.618 54 S HA 0.593 5.063 4.470 0.001 0.000 0.277 54 S C 0.218 174.792 174.600 -0.044 0.000 1.138 54 S CA 0.058 58.216 58.200 -0.069 0.000 0.844 54 S CB 1.683 64.852 63.200 -0.051 0.000 1.127 54 S HN 0.270 nan 8.310 nan 0.000 0.474 55 N N 0.269 118.962 118.700 -0.013 0.000 2.314 55 N HA 0.052 4.792 4.740 0.001 0.000 0.200 55 N C 0.170 175.708 175.510 0.048 0.000 1.135 55 N CA -0.095 52.962 53.050 0.013 0.000 0.835 55 N CB 0.093 38.587 38.487 0.012 0.000 0.989 55 N HN 0.747 nan 8.380 nan 0.000 0.478 56 E N 0.097 120.328 120.200 0.051 0.000 2.415 56 E HA 0.046 4.396 4.350 0.001 0.000 0.262 56 E C 0.243 176.921 176.600 0.129 0.000 1.038 56 E CA -0.391 56.057 56.400 0.079 0.000 0.921 56 E CB 0.558 30.301 29.700 0.071 0.000 0.950 56 E HN 0.239 nan 8.360 nan 0.000 0.438 57 G N 2.850 111.726 108.800 0.125 0.000 2.115 57 G HA2 -0.039 3.922 3.960 0.001 0.000 0.244 57 G HA3 -0.039 3.922 3.960 0.001 0.000 0.244 57 G C -1.049 173.969 174.900 0.197 0.000 1.105 57 G CA 0.555 45.741 45.100 0.143 0.000 0.893 57 G HN 0.480 nan 8.290 nan 0.000 0.443 58 Y N 1.306 121.620 120.300 0.022 0.000 2.552 58 Y HA 0.513 5.063 4.550 0.001 0.000 0.337 58 Y C -0.843 175.029 175.900 -0.048 0.000 1.094 58 Y CA -1.440 56.644 58.100 -0.026 0.000 1.028 58 Y CB 1.337 39.789 38.460 -0.013 0.000 1.321 58 Y HN 0.665 nan 8.280 nan 0.000 0.456 59 C N 5.394 124.090 119.300 -1.007 0.000 2.482 59 C HA 0.633 5.094 4.460 0.001 0.000 0.317 59 C C -1.222 173.164 174.990 -1.007 0.000 1.197 59 C CA -0.892 57.658 59.018 -0.780 0.000 1.432 59 C CB 0.417 27.897 27.740 -0.432 0.000 2.062 59 C HN 0.699 nan 8.230 nan 0.000 0.471 60 F N 3.019 122.575 119.950 -0.657 0.000 2.482 60 F HA 0.797 5.325 4.527 0.001 0.000 0.331 60 F C -0.763 174.900 175.800 -0.230 0.000 1.115 60 F CA -0.668 57.135 58.000 -0.328 0.000 0.955 60 F CB 1.124 40.097 39.000 -0.045 0.000 1.136 60 F HN 0.369 nan 8.300 nan 0.000 0.452 61 V N 6.791 126.110 119.914 -0.992 0.000 2.487 61 V HA 0.502 4.623 4.120 0.001 0.000 0.298 61 V C -0.602 174.770 176.094 -1.202 0.000 1.028 61 V CA -0.864 60.911 62.300 -0.875 0.000 0.860 61 V CB 1.716 33.216 31.823 -0.539 0.000 0.991 61 V HN 0.757 nan 8.190 nan 0.000 0.427 62 R N 4.025 124.011 120.500 -0.857 0.000 2.310 62 R HA 0.634 4.974 4.340 0.001 0.000 0.324 62 R C -1.447 174.647 176.300 -0.342 0.000 0.955 62 R CA -0.667 55.107 56.100 -0.545 0.000 0.830 62 R CB 1.196 31.372 30.300 -0.206 0.000 1.154 62 R HN 0.592 nan 8.270 nan 0.000 0.458 63 L N 4.150 125.152 121.223 -0.369 0.000 2.280 63 L HA 0.457 4.798 4.340 0.001 0.000 0.287 63 L C -1.126 175.682 176.870 -0.103 0.000 1.023 63 L CA 0.192 54.890 54.840 -0.237 0.000 0.819 63 L CB 1.946 43.827 42.059 -0.296 0.000 1.212 63 L HN 0.599 nan 8.230 nan 0.000 0.420 64 T N 3.343 117.869 114.554 -0.047 0.000 2.779 64 T HA 0.630 4.980 4.350 0.001 0.000 0.280 64 T C -0.602 174.070 174.700 -0.047 0.000 0.987 64 T CA -0.471 61.629 62.100 -0.000 0.000 0.966 64 T CB 1.265 70.173 68.868 0.067 0.000 0.933 64 T HN 0.597 nan 8.240 nan 0.000 0.442 65 S N 2.145 117.807 115.700 -0.063 0.000 2.546 65 S HA 0.573 5.043 4.470 0.001 0.000 0.274 65 S C -0.817 173.680 174.600 -0.171 0.000 1.121 65 S CA -0.799 57.313 58.200 -0.146 0.000 0.887 65 S CB 0.702 63.842 63.200 -0.099 0.000 1.094 65 S HN 0.608 nan 8.310 nan 0.000 0.474 66 I N 4.385 124.783 120.570 -0.287 0.000 2.293 66 I HA 0.476 4.646 4.170 0.001 0.000 0.299 66 I C 1.027 177.020 176.117 -0.207 0.000 1.153 66 I CA 0.573 61.717 61.300 -0.260 0.000 1.302 66 I CB -0.328 37.430 38.000 -0.403 0.000 1.460 66 I HN 0.967 nan 8.210 nan 0.000 0.552 67 G N 3.773 112.494 108.800 -0.133 0.000 2.781 67 G HA2 0.142 4.102 3.960 0.001 0.000 0.683 67 G HA3 0.142 4.102 3.960 0.001 0.000 0.683 67 G C 0.549 175.386 174.900 -0.105 0.000 1.390 67 G CA -0.343 44.690 45.100 -0.111 0.000 0.850 67 G HN 1.370 nan 8.290 nan 0.000 0.557 68 G N -1.617 107.128 108.800 -0.091 0.000 2.162 68 G HA2 -0.082 3.879 3.960 0.001 0.000 0.260 68 G HA3 -0.082 3.879 3.960 0.001 0.000 0.260 68 G C 0.420 175.273 174.900 -0.078 0.000 0.976 68 G CA 0.749 45.798 45.100 -0.086 0.000 0.655 68 G HN 1.649 nan 8.290 nan 0.000 0.533 69 I N 2.089 122.618 120.570 -0.068 0.000 2.287 69 I HA 0.388 4.558 4.170 0.001 0.000 0.290 69 I C 0.317 176.374 176.117 -0.100 0.000 1.069 69 I CA -0.499 60.759 61.300 -0.070 0.000 1.237 69 I CB -0.355 37.639 38.000 -0.011 0.000 1.418 69 I HN 0.536 nan 8.210 nan 0.000 0.481 70 N N 4.136 122.744 118.700 -0.154 0.000 3.020 70 N HA 0.345 5.085 4.740 0.001 0.000 0.248 70 N C 0.413 175.808 175.510 -0.191 0.000 1.480 70 N CA -0.993 51.974 53.050 -0.140 0.000 0.874 70 N CB 1.260 39.685 38.487 -0.102 0.000 1.433 70 N HN 0.208 nan 8.380 nan 0.000 0.530 71 R N -0.189 120.222 120.500 -0.148 0.000 2.083 71 R HA -0.140 4.201 4.340 0.001 0.000 0.237 71 R C 1.607 177.810 176.300 -0.161 0.000 1.137 71 R CA 2.264 58.271 56.100 -0.154 0.000 0.951 71 R CB -0.547 29.693 30.300 -0.101 0.000 0.851 71 R HN 0.653 nan 8.270 nan 0.000 0.434 72 S N 0.169 115.794 115.700 -0.125 0.000 2.356 72 S HA -0.122 4.349 4.470 0.001 0.000 0.223 72 S C 1.597 176.121 174.600 -0.127 0.000 1.032 72 S CA 1.603 59.739 58.200 -0.105 0.000 1.005 72 S CB -0.255 62.898 63.200 -0.078 0.000 0.867 72 S HN 0.429 nan 8.310 nan 0.000 0.449 73 N N 2.103 120.713 118.700 -0.150 0.000 2.142 73 N HA 0.003 4.743 4.740 0.001 0.000 0.186 73 N C 1.496 176.856 175.510 -0.249 0.000 1.023 73 N CA 1.265 54.222 53.050 -0.154 0.000 0.852 73 N CB -0.905 37.501 38.487 -0.134 0.000 0.998 73 N HN 0.418 nan 8.380 nan 0.000 0.424 74 N N 0.206 118.629 118.700 -0.462 0.000 2.120 74 N HA -0.101 4.640 4.740 0.001 0.000 0.188 74 N C 1.749 176.958 175.510 -0.501 0.000 1.024 74 N CA 0.827 53.288 53.050 -0.981 0.000 0.852 74 N CB -0.752 36.998 38.487 -1.228 0.000 1.003 74 N HN 0.122 nan 8.380 nan 0.000 0.424 75 S N -0.156 115.378 115.700 -0.277 0.000 2.368 75 S HA -0.110 4.361 4.470 0.001 0.000 0.225 75 S C 2.130 176.694 174.600 -0.061 0.000 1.030 75 S CA 1.604 59.728 58.200 -0.126 0.000 0.999 75 S CB -0.486 62.657 63.200 -0.096 0.000 0.844 75 S HN 0.358 nan 8.310 nan 0.000 0.459 76 S N 0.437 116.096 115.700 -0.068 0.000 2.356 76 S HA 0.044 4.514 4.470 0.001 0.000 0.223 76 S C 1.850 176.456 174.600 0.010 0.000 1.032 76 S CA 1.310 59.493 58.200 -0.028 0.000 1.005 76 S CB -0.503 62.675 63.200 -0.037 0.000 0.867 76 S HN 0.564 nan 8.310 nan 0.000 0.449 77 L N 0.968 122.210 121.223 0.033 0.000 2.093 77 L HA 0.000 4.341 4.340 0.001 0.000 0.208 77 L C 2.884 179.855 176.870 0.168 0.000 1.085 77 L CA 0.994 55.904 54.840 0.117 0.000 0.755 77 L CB -0.630 41.560 42.059 0.219 0.000 0.904 77 L HN 0.403 nan 8.230 nan 0.000 0.435 78 A N 0.109 123.068 122.820 0.231 0.000 1.908 78 A HA -0.311 4.010 4.320 0.001 0.000 0.218 78 A C 1.960 179.598 177.584 0.089 0.000 1.181 78 A CA 2.279 54.441 52.037 0.208 0.000 0.627 78 A CB -0.661 18.466 19.000 0.212 0.000 0.818 78 A HN 0.448 nan 8.150 nan 0.000 0.445 79 D N -0.770 119.666 120.400 0.060 0.000 2.084 79 D HA -0.136 4.504 4.640 0.001 0.000 0.194 79 D C 1.976 178.294 176.300 0.030 0.000 0.990 79 D CA 1.738 55.760 54.000 0.036 0.000 0.826 79 D CB -0.111 40.702 40.800 0.022 0.000 0.971 79 D HN 0.458 nan 8.370 nan 0.000 0.453 80 K N -0.288 120.130 120.400 0.030 0.000 2.025 80 K HA -0.040 4.281 4.320 0.001 0.000 0.207 80 K C 2.349 178.960 176.600 0.019 0.000 1.049 80 K CA 1.090 57.391 56.287 0.023 0.000 0.933 80 K CB -0.121 32.392 32.500 0.020 0.000 0.714 80 K HN 0.247 nan 8.250 nan 0.000 0.438 81 I N 0.871 121.448 120.570 0.013 0.000 2.226 81 I HA -0.260 3.911 4.170 0.001 0.000 0.245 81 I C 2.123 178.227 176.117 -0.022 0.000 1.100 81 I CA 1.234 62.524 61.300 -0.017 0.000 1.374 81 I CB -0.471 37.498 38.000 -0.052 0.000 1.057 81 I HN 0.198 nan 8.210 nan 0.000 0.413 82 T N 0.574 115.121 114.554 -0.012 0.000 2.746 82 T HA -0.188 4.163 4.350 0.001 0.000 0.267 82 T C 1.916 176.618 174.700 0.004 0.000 1.039 82 T CA 1.309 63.401 62.100 -0.014 0.000 1.142 82 T CB -0.159 68.711 68.868 0.003 0.000 0.866 82 T HN 0.290 nan 8.240 nan 0.000 0.444 83 K N 0.495 120.905 120.400 0.017 0.000 2.057 83 K HA 0.036 4.357 4.320 0.001 0.000 0.207 83 K C 2.200 178.829 176.600 0.048 0.000 1.049 83 K CA 1.090 57.393 56.287 0.027 0.000 0.931 83 K CB -0.314 32.201 32.500 0.026 0.000 0.714 83 K HN 0.312 nan 8.250 nan 0.000 0.440 84 I N 1.066 121.672 120.570 0.060 0.000 2.226 84 I HA -0.311 3.859 4.170 0.001 0.000 0.245 84 I C 2.097 178.307 176.117 0.156 0.000 1.100 84 I CA 1.278 62.655 61.300 0.129 0.000 1.374 84 I CB -0.230 37.811 38.000 0.068 0.000 1.057 84 I HN 0.120 nan 8.210 nan 0.000 0.413 85 L N -0.431 120.828 121.223 0.059 0.000 2.056 85 L HA -0.176 4.164 4.340 0.001 0.000 0.207 85 L C 2.688 179.589 176.870 0.052 0.000 1.078 85 L CA 1.146 56.009 54.840 0.039 0.000 0.749 85 L CB -0.600 41.432 42.059 -0.044 0.000 0.901 85 L HN 0.153 nan 8.230 nan 0.000 0.433 86 S N 0.034 115.753 115.700 0.032 0.000 2.370 86 S HA -0.163 4.308 4.470 0.001 0.000 0.226 86 S C 1.757 176.371 174.600 0.024 0.000 1.033 86 S CA 1.397 59.612 58.200 0.025 0.000 1.011 86 S CB -0.350 62.860 63.200 0.017 0.000 0.852 86 S HN 0.430 nan 8.310 nan 0.000 0.457 87 N N 0.966 119.680 118.700 0.023 0.000 2.058 87 N HA -0.079 4.661 4.740 0.001 0.000 0.191 87 N C 1.535 176.978 175.510 -0.112 0.000 1.037 87 N CA 1.334 54.351 53.050 -0.056 0.000 0.848 87 N CB -0.542 37.894 38.487 -0.085 0.000 1.021 87 N HN 0.560 nan 8.380 nan 0.000 0.422 88 H N -0.933 118.149 119.070 0.020 0.000 2.465 88 H HA 0.153 4.710 4.556 0.001 0.000 0.289 88 H C 1.054 176.409 175.328 0.046 0.000 1.022 88 H CA 0.622 56.689 56.048 0.031 0.000 1.340 88 H CB 0.505 30.292 29.762 0.041 0.000 1.437 88 H HN 0.075 nan 8.280 nan 0.000 0.539 89 L N -0.962 120.354 121.223 0.155 0.000 2.638 89 L HA 0.238 4.579 4.340 0.001 0.000 0.232 89 L C 1.691 178.606 176.870 0.076 0.000 1.099 89 L CA 0.840 55.754 54.840 0.123 0.000 0.883 89 L CB 0.361 42.492 42.059 0.120 0.000 1.136 89 L HN 0.364 nan 8.230 nan 0.000 0.492 90 G N 0.006 108.837 108.800 0.051 0.000 2.168 90 G HA2 -0.283 3.677 3.960 0.001 0.000 0.263 90 G HA3 -0.283 3.677 3.960 0.001 0.000 0.263 90 G C 0.516 175.439 174.900 0.038 0.000 0.977 90 G CA 0.433 45.555 45.100 0.036 0.000 0.659 90 G HN 0.203 nan 8.290 nan 0.000 0.533 91 V N 0.603 120.537 119.914 0.034 0.000 2.763 91 V HA 0.354 4.475 4.120 0.001 0.000 0.306 91 V C 1.074 177.184 176.094 0.026 0.000 1.059 91 V CA 0.096 62.412 62.300 0.026 0.000 1.138 91 V CB 0.582 32.398 31.823 -0.013 0.000 0.940 91 V HN 0.360 nan 8.190 nan 0.000 0.489 92 K N 7.469 127.894 120.400 0.042 0.000 2.401 92 K HA 0.186 4.507 4.320 0.001 0.000 0.278 92 K C -1.705 174.918 176.600 0.038 0.000 1.018 92 K CA -1.073 55.242 56.287 0.046 0.000 0.981 92 K CB 0.568 33.109 32.500 0.067 0.000 0.933 92 K HN 0.492 nan 8.250 nan 0.000 0.477 93 P HA -0.184 nan 4.420 nan 0.000 0.217 93 P C 0.373 177.706 177.300 0.054 0.000 1.151 93 P CA 1.394 64.514 63.100 0.034 0.000 0.849 93 P CB 0.198 31.922 31.700 0.040 0.000 0.787 94 R N -0.859 119.690 120.500 0.083 0.000 2.328 94 R HA 0.084 4.424 4.340 0.001 0.000 0.200 94 R C 0.859 177.265 176.300 0.177 0.000 0.983 94 R CA 0.359 56.538 56.100 0.131 0.000 1.062 94 R CB -0.151 30.228 30.300 0.132 0.000 0.956 94 R HN 0.194 nan 8.270 nan 0.000 0.479 95 R N 0.354 120.920 120.500 0.110 0.000 2.776 95 R HA 0.229 4.570 4.340 0.001 0.000 0.391 95 R C -1.158 175.067 176.300 -0.124 0.000 1.116 95 R CA -0.116 56.060 56.100 0.127 0.000 1.056 95 R CB 1.445 31.907 30.300 0.269 0.000 1.369 95 R HN -0.112 nan 8.270 nan 0.000 0.590 96 V N 1.532 121.339 119.914 -0.178 0.000 2.482 96 V HA 0.358 4.478 4.120 0.001 0.000 0.295 96 V C -0.995 175.065 176.094 -0.057 0.000 1.026 96 V CA -0.900 61.248 62.300 -0.253 0.000 0.856 96 V CB 1.839 33.580 31.823 -0.138 0.000 1.001 96 V HN 0.147 nan 8.190 nan 0.000 0.424 97 Y N 4.656 124.802 120.300 -0.258 0.000 2.387 97 Y HA 0.705 5.256 4.550 0.001 0.000 0.336 97 Y C 0.035 175.848 175.900 -0.146 0.000 1.067 97 Y CA -1.837 56.231 58.100 -0.054 0.000 1.114 97 Y CB 2.011 40.584 38.460 0.189 0.000 1.208 97 Y HN 0.467 nan 8.280 nan 0.000 0.458 98 I N 2.972 123.510 120.570 -0.052 0.000 2.478 98 I HA 0.286 4.457 4.170 0.001 0.000 0.287 98 I C -0.543 175.357 176.117 -0.361 0.000 1.042 98 I CA -0.795 60.289 61.300 -0.360 0.000 1.067 98 I CB 2.261 40.020 38.000 -0.402 0.000 1.233 98 I HN 0.472 nan 8.210 nan 0.000 0.431 99 E N 6.083 125.996 120.200 -0.477 0.000 2.166 99 E HA 0.506 4.857 4.350 0.001 0.000 0.275 99 E C -1.641 174.695 176.600 -0.439 0.000 0.941 99 E CA -0.602 55.652 56.400 -0.243 0.000 0.784 99 E CB 1.241 30.965 29.700 0.040 0.000 1.115 99 E HN 0.355 nan 8.360 nan 0.000 0.399 100 F N 3.720 123.638 119.950 -0.053 0.000 2.427 100 F HA 0.475 5.003 4.527 0.001 0.000 0.346 100 F C 0.337 176.122 175.800 -0.026 0.000 1.120 100 F CA -0.926 57.043 58.000 -0.052 0.000 1.033 100 F CB 1.173 40.140 39.000 -0.055 0.000 1.126 100 F HN 0.173 nan 8.300 nan 0.000 0.462 101 R N 1.609 122.179 120.500 0.116 0.000 2.513 101 R HA 0.283 4.623 4.340 0.001 0.000 0.301 101 R C -1.410 174.928 176.300 0.063 0.000 0.968 101 R CA -0.964 55.185 56.100 0.081 0.000 0.872 101 R CB 1.839 32.176 30.300 0.063 0.000 1.177 101 R HN 0.532 nan 8.270 nan 0.000 0.444 102 D N 0.941 121.371 120.400 0.049 0.000 2.255 102 D HA 0.233 4.874 4.640 0.001 0.000 0.249 102 D C -0.840 175.480 176.300 0.033 0.000 1.078 102 D CA -0.114 53.898 54.000 0.021 0.000 0.896 102 D CB 1.105 41.910 40.800 0.009 0.000 1.194 102 D HN 0.396 nan 8.370 nan 0.000 0.429 103 C N 2.958 122.270 119.300 0.020 0.000 2.547 103 C HA 0.651 5.112 4.460 0.001 0.000 0.313 103 C C 0.027 175.043 174.990 0.042 0.000 1.191 103 C CA -0.631 58.427 59.018 0.068 0.000 1.474 103 C CB 0.778 28.610 27.740 0.153 0.000 2.081 103 C HN 0.621 nan 8.230 nan 0.000 0.476 104 S N 3.172 118.915 115.700 0.073 0.000 2.576 104 S HA 0.437 4.908 4.470 0.001 0.000 0.276 104 S C 1.213 175.877 174.600 0.108 0.000 1.339 104 S CA 0.340 58.578 58.200 0.064 0.000 1.039 104 S CB 1.171 64.410 63.200 0.066 0.000 0.902 104 S HN 1.329 nan 8.310 nan 0.000 0.516 105 A N 3.729 126.595 122.820 0.078 0.000 1.972 105 A HA -0.088 4.233 4.320 0.001 0.000 0.219 105 A C 1.997 179.717 177.584 0.226 0.000 1.169 105 A CA 1.591 53.715 52.037 0.145 0.000 0.635 105 A CB -0.746 18.310 19.000 0.092 0.000 0.810 105 A HN 0.849 nan 8.150 nan 0.000 0.446 106 Q N 0.132 120.024 119.800 0.153 0.000 2.291 106 Q HA -0.013 4.327 4.340 0.001 0.000 0.205 106 Q C 0.641 176.728 176.000 0.145 0.000 0.970 106 Q CA 1.064 56.948 55.803 0.135 0.000 0.876 106 Q CB -0.026 28.765 28.738 0.088 0.000 0.935 106 Q HN 0.605 nan 8.270 nan 0.000 0.455 107 N N -0.824 117.981 118.700 0.175 0.000 2.273 107 N HA 0.166 4.907 4.740 0.001 0.000 0.231 107 N C -1.244 174.407 175.510 0.234 0.000 1.134 107 N CA 0.083 53.230 53.050 0.161 0.000 0.856 107 N CB 0.501 39.065 38.487 0.130 0.000 1.068 107 N HN 0.072 nan 8.380 nan 0.000 0.510 108 F N 0.517 120.567 119.950 0.166 0.000 2.574 108 F HA 0.624 5.152 4.527 0.001 0.000 0.313 108 F C -1.117 174.852 175.800 0.282 0.000 1.130 108 F CA -0.951 57.199 58.000 0.249 0.000 0.936 108 F CB 1.544 40.734 39.000 0.317 0.000 1.219 108 F HN -0.128 nan 8.300 nan 0.000 0.445 109 A N 5.204 128.140 122.820 0.193 0.000 2.374 109 A HA 0.828 5.148 4.320 0.001 0.000 0.317 109 A C -2.138 175.531 177.584 0.141 0.000 1.094 109 A CA -0.614 51.480 52.037 0.094 0.000 0.765 109 A CB 1.257 20.247 19.000 -0.017 0.000 1.268 109 A HN 0.795 nan 8.150 nan 0.000 0.438 110 F N 1.466 121.259 119.950 -0.260 0.000 2.581 110 F HA 0.481 5.009 4.527 0.001 0.000 0.311 110 F C 0.789 176.477 175.800 -0.186 0.000 1.113 110 F CA 0.312 58.175 58.000 -0.228 0.000 0.935 110 F CB 1.992 40.710 39.000 -0.471 0.000 1.232 110 F HN 0.889 nan 8.300 nan 0.000 0.445 111 S N 3.920 119.164 115.700 -0.759 0.000 3.533 111 S HA -0.175 4.295 4.470 0.001 0.000 0.347 111 S C 0.901 175.298 174.600 -0.337 0.000 1.101 111 S CA 1.673 59.461 58.200 -0.687 0.000 1.009 111 S CB -1.701 60.903 63.200 -0.994 0.000 0.916 111 S HN 2.441 nan 8.310 nan 0.000 0.496 112 G N -1.494 107.177 108.800 -0.214 0.000 2.176 112 G HA2 -0.226 3.734 3.960 0.001 0.000 0.253 112 G HA3 -0.226 3.734 3.960 0.001 0.000 0.253 112 G C -0.033 174.803 174.900 -0.107 0.000 0.979 112 G CA 0.397 45.417 45.100 -0.133 0.000 0.641 112 G HN 1.438 nan 8.290 nan 0.000 0.530 113 S N -0.392 115.232 115.700 -0.126 0.000 2.549 113 S HA 0.710 5.180 4.470 0.001 0.000 0.280 113 S C 0.124 174.681 174.600 -0.072 0.000 1.109 113 S CA -0.857 57.291 58.200 -0.085 0.000 0.905 113 S CB 1.948 65.096 63.200 -0.087 0.000 1.081 113 S HN 0.468 nan 8.310 nan 0.000 0.477 114 L N 2.197 123.414 121.223 -0.010 0.000 2.456 114 L HA 0.224 4.564 4.340 0.001 0.000 0.272 114 L C 0.881 177.800 176.870 0.082 0.000 1.189 114 L CA -0.010 54.867 54.840 0.060 0.000 0.846 114 L CB 0.040 42.153 42.059 0.090 0.000 1.111 114 L HN 0.762 nan 8.230 nan 0.000 0.475 115 F N 1.198 121.263 119.950 0.191 0.000 2.134 115 F HA -0.069 4.459 4.527 0.001 0.000 0.299 115 F C 1.904 177.768 175.800 0.106 0.000 1.097 115 F CA 0.789 58.890 58.000 0.169 0.000 1.264 115 F CB -0.134 38.966 39.000 0.167 0.000 1.001 115 F HN 0.622 nan 8.300 nan 0.000 0.479 116 G N 0.510 109.480 108.800 0.283 0.000 2.491 116 G HA2 0.322 4.283 3.960 0.001 0.000 0.242 116 G HA3 0.322 4.283 3.960 0.001 0.000 0.242 116 G C -0.249 174.724 174.900 0.122 0.000 1.266 116 G CA -0.593 44.609 45.100 0.170 0.000 0.844 116 G HN 0.049 nan 8.290 nan 0.000 0.571 117 L N 0.000 121.279 121.223 0.093 0.000 2.949 117 L HA 0.000 4.340 4.340 0.001 0.000 0.249 117 L CA 0.000 54.881 54.840 0.068 0.000 0.813 117 L CB 0.000 42.093 42.059 0.056 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502