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 1ic4_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SAYWSWIRKF PGNRLEYMGY DATA SEQUENCE VSYSGSTYYN PSLKSRISIT RDTSKNQYYL DLNSVTTEDT ATYYcANWDG DATA SEQUENCE DYWGQGTLVT VSAA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.233 176.300 -0.111 0.000 2.045 1 D CA 0.000 53.979 54.000 -0.036 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 V N 1.026 120.765 119.914 -0.291 0.000 2.655 2 V HA 0.187 4.308 4.120 0.001 0.000 0.300 2 V C 0.052 176.003 176.094 -0.239 0.000 1.044 2 V CA 0.541 62.602 62.300 -0.399 0.000 1.095 2 V CB 0.623 31.860 31.823 -0.977 0.000 0.952 2 V HN 0.372 nan 8.190 nan 0.000 0.485 3 Q N 4.243 123.974 119.800 -0.114 0.000 2.323 3 Q HA 0.656 4.996 4.340 0.001 0.000 0.271 3 Q C -1.425 174.557 176.000 -0.030 0.000 1.048 3 Q CA -0.441 55.343 55.803 -0.032 0.000 0.792 3 Q CB 2.399 31.127 28.738 -0.017 0.000 1.280 3 Q HN 0.600 nan 8.270 nan 0.000 0.441 4 L N 1.513 122.744 121.223 0.013 0.000 2.354 4 L HA 0.650 4.990 4.340 0.001 0.000 0.269 4 L C -0.579 176.281 176.870 -0.016 0.000 1.005 4 L CA -0.924 53.901 54.840 -0.025 0.000 0.819 4 L CB 1.920 43.989 42.059 0.016 0.000 1.311 4 L HN 0.515 nan 8.230 nan 0.000 0.423 5 Q N 1.654 121.412 119.800 -0.071 0.000 2.268 5 Q HA 0.322 4.662 4.340 0.001 0.000 0.266 5 Q C -1.460 174.513 176.000 -0.045 0.000 1.006 5 Q CA -0.596 55.189 55.803 -0.031 0.000 0.824 5 Q CB 3.232 31.954 28.738 -0.026 0.000 1.306 5 Q HN 0.633 nan 8.270 nan 0.000 0.424 6 E N 0.859 121.068 120.200 0.016 0.000 2.319 6 E HA 0.598 4.949 4.350 0.001 0.000 0.268 6 E C -0.670 175.956 176.600 0.043 0.000 1.050 6 E CA -0.201 56.237 56.400 0.064 0.000 0.878 6 E CB 1.326 31.112 29.700 0.143 0.000 1.066 6 E HN 0.551 nan 8.360 nan 0.000 0.406 7 S N -0.241 115.488 115.700 0.049 0.000 2.543 7 S HA 0.878 5.349 4.470 0.001 0.000 0.274 7 S C -0.201 174.402 174.600 0.005 0.000 1.149 7 S CA -0.365 57.847 58.200 0.020 0.000 0.866 7 S CB 1.711 64.918 63.200 0.012 0.000 1.111 7 S HN 0.910 nan 8.310 nan 0.000 0.457 8 G N 1.040 109.829 108.800 -0.019 0.000 2.343 8 G HA2 0.492 4.453 3.960 0.001 0.000 0.289 8 G HA3 0.492 4.453 3.960 0.001 0.000 0.289 8 G C -3.396 171.473 174.900 -0.053 0.000 1.295 8 G CA -0.519 44.553 45.100 -0.046 0.000 0.869 8 G HN 0.812 nan 8.290 nan 0.000 0.522 9 P HA 0.307 nan 4.420 nan 0.000 0.271 9 P C 0.728 177.991 177.300 -0.061 0.000 1.218 9 P CA 0.342 63.406 63.100 -0.061 0.000 0.780 9 P CB 1.417 33.075 31.700 -0.070 0.000 0.901 10 S N 1.182 116.858 115.700 -0.039 0.000 2.511 10 S HA 0.200 4.670 4.470 0.001 0.000 0.214 10 S C 0.473 175.061 174.600 -0.021 0.000 0.997 10 S CA -0.210 57.974 58.200 -0.027 0.000 0.908 10 S CB 0.002 63.194 63.200 -0.014 0.000 0.803 10 S HN 0.383 nan 8.310 nan 0.000 0.504 11 L N 2.605 123.812 121.223 -0.027 0.000 2.409 11 L HA 0.699 5.039 4.340 0.001 0.000 0.272 11 L C -1.272 175.581 176.870 -0.029 0.000 0.980 11 L CA -0.899 53.929 54.840 -0.019 0.000 0.826 11 L CB 2.123 44.174 42.059 -0.013 0.000 1.268 11 L HN 0.253 nan 8.230 nan 0.000 0.407 12 V N 0.508 120.407 119.914 -0.026 0.000 3.040 12 V HA 0.623 4.743 4.120 0.001 0.000 0.312 12 V C -0.809 175.274 176.094 -0.019 0.000 1.115 12 V CA -1.088 61.193 62.300 -0.033 0.000 0.998 12 V CB 2.135 33.926 31.823 -0.052 0.000 1.042 12 V HN 0.541 nan 8.190 nan 0.000 0.433 13 K N 2.071 122.458 120.400 -0.022 0.000 2.118 13 K HA 0.532 4.853 4.320 0.001 0.000 0.267 13 K C -2.754 173.838 176.600 -0.013 0.000 0.991 13 K CA -1.951 54.327 56.287 -0.015 0.000 0.916 13 K CB 1.625 34.115 32.500 -0.017 0.000 1.041 13 K HN 0.541 nan 8.250 nan 0.000 0.455 14 P HA 0.027 nan 4.420 nan 0.000 0.266 14 P C -0.223 177.071 177.300 -0.009 0.000 1.195 14 P CA 0.372 63.470 63.100 -0.003 0.000 0.768 14 P CB 0.629 32.330 31.700 0.002 0.000 0.838 15 S N -1.302 114.392 115.700 -0.010 0.000 2.319 15 S HA -0.177 4.294 4.470 0.001 0.000 0.253 15 S C 0.651 175.237 174.600 -0.024 0.000 1.235 15 S CA 1.301 59.492 58.200 -0.015 0.000 1.388 15 S CB -1.643 61.550 63.200 -0.012 0.000 1.723 15 S HN 0.852 nan 8.310 nan 0.000 0.611 16 Q N 0.639 120.421 119.800 -0.029 0.000 2.189 16 Q HA 0.651 4.992 4.340 0.001 0.000 0.193 16 Q C -0.360 175.609 176.000 -0.051 0.000 1.034 16 Q CA -0.417 55.362 55.803 -0.039 0.000 1.062 16 Q CB 0.363 29.075 28.738 -0.043 0.000 1.118 16 Q HN 0.147 nan 8.270 nan 0.000 0.569 17 T N 1.611 116.127 114.554 -0.064 0.000 2.744 17 T HA 0.335 4.685 4.350 0.001 0.000 0.291 17 T C -0.730 173.905 174.700 -0.108 0.000 0.957 17 T CA -0.611 61.439 62.100 -0.083 0.000 1.002 17 T CB 0.532 69.351 68.868 -0.082 0.000 0.919 17 T HN 0.440 nan 8.240 nan 0.000 0.468 18 L N 4.277 125.417 121.223 -0.138 0.000 2.319 18 L HA 0.518 4.859 4.340 0.001 0.000 0.280 18 L C -0.236 176.501 176.870 -0.221 0.000 1.099 18 L CA 0.437 55.161 54.840 -0.193 0.000 0.828 18 L CB 0.623 42.524 42.059 -0.262 0.000 1.150 18 L HN 0.485 nan 8.230 nan 0.000 0.442 19 S N 5.836 121.414 115.700 -0.203 0.000 2.519 19 S HA 0.764 5.234 4.470 0.001 0.000 0.309 19 S C -1.004 173.480 174.600 -0.195 0.000 1.100 19 S CA -0.511 57.573 58.200 -0.193 0.000 1.059 19 S CB 1.458 64.571 63.200 -0.145 0.000 1.008 19 S HN 0.467 nan 8.310 nan 0.000 0.478 20 L N 2.326 123.411 121.223 -0.229 0.000 2.370 20 L HA 0.738 5.078 4.340 0.001 0.000 0.266 20 L C 0.218 177.115 176.870 0.044 0.000 1.002 20 L CA -0.133 54.594 54.840 -0.189 0.000 0.818 20 L CB 2.022 43.804 42.059 -0.462 0.000 1.325 20 L HN 0.739 nan 8.230 nan 0.000 0.418 21 T N 1.263 115.906 114.554 0.149 0.000 2.887 21 T HA 0.563 4.914 4.350 0.001 0.000 0.288 21 T C -1.196 173.553 174.700 0.082 0.000 1.021 21 T CA -0.470 61.746 62.100 0.194 0.000 1.000 21 T CB 1.200 70.234 68.868 0.277 0.000 1.034 21 T HN 0.730 nan 8.240 nan 0.000 0.467 22 c N 3.960 122.421 118.600 -0.231 0.000 2.346 22 c HA 0.778 5.348 4.570 0.001 0.000 0.326 22 c C -0.128 173.656 174.090 -0.510 0.000 1.224 22 c CA -0.374 55.664 56.329 -0.484 0.000 1.408 22 c CB -0.241 41.583 42.510 -1.144 0.000 2.089 22 c HN 0.931 nan 8.230 nan 0.000 0.456 23 S N 3.901 119.419 115.700 -0.303 0.000 2.480 23 S HA 0.631 5.101 4.470 0.001 0.000 0.286 23 S C -0.374 174.075 174.600 -0.252 0.000 1.180 23 S CA -0.476 57.575 58.200 -0.248 0.000 1.075 23 S CB 1.490 64.609 63.200 -0.134 0.000 0.996 23 S HN 0.695 nan 8.310 nan 0.000 0.487 24 V N 3.467 123.221 119.914 -0.267 0.000 2.459 24 V HA 0.663 4.784 4.120 0.001 0.000 0.295 24 V C 0.088 176.102 176.094 -0.133 0.000 1.029 24 V CA -0.651 61.503 62.300 -0.244 0.000 0.874 24 V CB 1.757 33.328 31.823 -0.421 0.000 0.985 24 V HN 1.034 nan 8.190 nan 0.000 0.438 25 T N 0.201 114.702 114.554 -0.089 0.000 2.881 25 T HA 0.713 5.063 4.350 0.001 0.000 0.290 25 T C 0.508 175.178 174.700 -0.049 0.000 1.000 25 T CA 0.002 62.069 62.100 -0.056 0.000 0.978 25 T CB 1.672 70.515 68.868 -0.042 0.000 0.997 25 T HN 1.575 nan 8.240 nan 0.000 0.443 26 G N 1.289 110.070 108.800 -0.031 0.000 2.175 26 G HA2 0.087 4.047 3.960 0.001 0.000 0.182 26 G HA3 0.087 4.047 3.960 0.001 0.000 0.182 26 G C -0.402 174.492 174.900 -0.009 0.000 1.003 26 G CA 0.050 45.131 45.100 -0.032 0.000 0.666 26 G HN 1.190 nan 8.290 nan 0.000 0.506 27 D N -0.943 119.472 120.400 0.026 0.000 2.842 27 D HA 0.422 5.063 4.640 0.001 0.000 0.248 27 D C -0.242 176.128 176.300 0.115 0.000 1.140 27 D CA 0.491 54.536 54.000 0.075 0.000 0.728 27 D CB 0.541 41.407 40.800 0.109 0.000 1.595 27 D HN 0.406 nan 8.370 nan 0.000 0.450 28 S N 1.728 117.500 115.700 0.120 0.000 2.549 28 S HA 0.243 4.713 4.470 0.001 0.000 0.283 28 S C 1.920 176.674 174.600 0.256 0.000 1.320 28 S CA -0.253 58.025 58.200 0.130 0.000 1.058 28 S CB 0.182 63.442 63.200 0.100 0.000 0.882 28 S HN 0.425 nan 8.310 nan 0.000 0.498 29 I N 2.670 123.367 120.570 0.212 0.000 2.439 29 I HA 0.057 4.227 4.170 0.001 0.000 0.251 29 I C 1.356 177.747 176.117 0.457 0.000 1.139 29 I CA 0.290 61.805 61.300 0.359 0.000 1.438 29 I CB -1.595 36.358 38.000 -0.080 0.000 1.085 29 I HN 0.664 nan 8.210 nan 0.000 0.427 30 T N -0.414 114.283 114.554 0.239 0.000 2.905 30 T HA 0.093 4.443 4.350 0.001 0.000 0.299 30 T C 0.876 175.694 174.700 0.196 0.000 1.024 30 T CA 0.537 62.750 62.100 0.188 0.000 1.151 30 T CB 0.956 69.896 68.868 0.120 0.000 0.987 30 T HN 0.560 nan 8.240 nan 0.000 0.535 31 S N 0.883 116.691 115.700 0.180 0.000 2.156 31 S HA -0.236 4.235 4.470 0.001 0.000 0.234 31 S C 1.065 175.775 174.600 0.182 0.000 1.141 31 S CA 1.110 59.414 58.200 0.173 0.000 1.592 31 S CB -2.032 61.245 63.200 0.128 0.000 2.054 31 S HN 1.669 nan 8.310 nan 0.000 0.586 32 A N 0.635 123.534 122.820 0.132 0.000 2.346 32 A HA 0.512 4.832 4.320 0.001 0.000 0.255 32 A C -0.268 177.205 177.584 -0.186 0.000 1.113 32 A CA 0.389 52.372 52.037 -0.090 0.000 0.798 32 A CB 0.001 18.814 19.000 -0.311 0.000 1.073 32 A HN 0.391 nan 8.150 nan 0.000 0.502 33 Y N -1.186 118.694 120.300 -0.700 0.000 2.335 33 Y HA 0.466 5.016 4.550 0.001 0.000 0.339 33 Y C -0.605 174.887 175.900 -0.680 0.000 0.987 33 Y CA -1.130 56.662 58.100 -0.513 0.000 1.140 33 Y CB 0.711 38.891 38.460 -0.466 0.000 1.173 33 Y HN 0.627 nan 8.280 nan 0.000 0.486 34 W N 1.077 122.385 121.300 0.013 0.000 2.819 34 W HA 0.720 5.380 4.660 0.001 0.000 0.337 34 W C -0.362 176.079 176.519 -0.130 0.000 1.077 34 W CA -0.544 56.633 57.345 -0.280 0.000 1.226 34 W CB 2.127 30.928 29.460 -1.097 0.000 1.419 34 W HN 0.276 nan 8.180 nan 0.000 0.502 35 S N 0.463 116.246 115.700 0.139 0.000 2.704 35 S HA 0.645 5.116 4.470 0.001 0.000 0.296 35 S C -1.901 172.633 174.600 -0.109 0.000 1.138 35 S CA -0.763 57.524 58.200 0.146 0.000 0.875 35 S CB 1.520 64.740 63.200 0.035 0.000 1.151 35 S HN 0.434 nan 8.310 nan 0.000 0.500 36 W N 0.764 122.147 121.300 0.138 0.000 2.998 36 W HA 0.720 5.380 4.660 0.001 0.000 0.335 36 W C -1.212 175.263 176.519 -0.073 0.000 1.110 36 W CA -0.309 57.101 57.345 0.108 0.000 1.230 36 W CB 1.033 30.618 29.460 0.208 0.000 1.405 36 W HN 0.339 nan 8.180 nan 0.000 0.493 37 I N 2.904 123.613 120.570 0.231 0.000 2.828 37 I HA 0.577 4.748 4.170 0.001 0.000 0.302 37 I C -0.430 175.794 176.117 0.178 0.000 1.101 37 I CA -1.242 60.115 61.300 0.095 0.000 1.031 37 I CB 2.189 40.246 38.000 0.096 0.000 1.231 37 I HN 0.408 nan 8.210 nan 0.000 0.427 38 R N 2.836 123.325 120.500 -0.019 0.000 2.725 38 R HA 0.695 5.035 4.340 0.001 0.000 0.277 38 R C -1.359 174.774 176.300 -0.279 0.000 0.987 38 R CA -1.043 54.861 56.100 -0.328 0.000 0.901 38 R CB 2.082 31.842 30.300 -0.900 0.000 1.207 38 R HN 0.476 nan 8.270 nan 0.000 0.463 39 K N 3.248 123.495 120.400 -0.254 0.000 2.358 39 K HA 0.303 4.624 4.320 0.001 0.000 0.260 39 K C -1.308 175.140 176.600 -0.253 0.000 0.956 39 K CA -0.619 55.601 56.287 -0.112 0.000 0.834 39 K CB 0.882 33.473 32.500 0.152 0.000 1.102 39 K HN 0.405 nan 8.250 nan 0.000 0.431 40 F N 3.729 123.679 119.950 0.000 0.000 2.378 40 F HA 0.314 4.842 4.527 0.001 0.000 0.319 40 F C -1.667 174.141 175.800 0.013 0.000 1.155 40 F CA -2.150 55.846 58.000 -0.006 0.000 1.157 40 F CB 0.193 39.194 39.000 0.002 0.000 1.252 40 F HN 0.459 nan 8.300 nan 0.000 0.550 41 P HA 0.207 nan 4.420 nan 0.000 0.264 41 P C 0.310 177.681 177.300 0.118 0.000 1.193 41 P CA 0.847 64.026 63.100 0.130 0.000 0.763 41 P CB 0.408 32.174 31.700 0.109 0.000 0.810 42 G N 2.998 111.849 108.800 0.085 0.000 2.144 42 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 42 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 42 G C 0.528 175.474 174.900 0.077 0.000 0.988 42 G CA -0.018 45.123 45.100 0.069 0.000 0.659 42 G HN 0.540 nan 8.290 nan 0.000 0.522 43 N N -1.261 117.492 118.700 0.088 0.000 2.778 43 N HA -0.195 4.546 4.740 0.001 0.000 0.249 43 N C 0.813 176.386 175.510 0.105 0.000 1.069 43 N CA 1.847 54.945 53.050 0.079 0.000 0.831 43 N CB -0.975 37.540 38.487 0.046 0.000 1.142 43 N HN 1.168 nan 8.380 nan 0.000 0.573 44 R N 1.286 121.885 120.500 0.165 0.000 2.390 44 R HA 0.424 4.764 4.340 0.001 0.000 0.291 44 R C -0.393 176.052 176.300 0.241 0.000 1.070 44 R CA -0.147 56.075 56.100 0.203 0.000 1.014 44 R CB 0.702 31.125 30.300 0.206 0.000 1.007 44 R HN 0.186 nan 8.270 nan 0.000 0.466 45 L N 2.458 123.788 121.223 0.179 0.000 2.317 45 L HA 0.391 4.732 4.340 0.001 0.000 0.281 45 L C -0.122 176.865 176.870 0.195 0.000 1.024 45 L CA -0.536 54.391 54.840 0.145 0.000 0.810 45 L CB 1.828 43.952 42.059 0.109 0.000 1.240 45 L HN 0.760 nan 8.230 nan 0.000 0.427 46 E N 2.460 122.757 120.200 0.162 0.000 2.218 46 E HA 0.206 4.557 4.350 0.001 0.000 0.263 46 E C -1.639 175.083 176.600 0.204 0.000 0.879 46 E CA -0.702 55.830 56.400 0.220 0.000 0.762 46 E CB 1.353 31.216 29.700 0.271 0.000 1.166 46 E HN 0.424 nan 8.360 nan 0.000 0.415 47 Y N 5.184 125.588 120.300 0.173 0.000 2.436 47 Y HA 0.075 4.625 4.550 0.001 0.000 0.336 47 Y C 0.972 177.010 175.900 0.230 0.000 1.049 47 Y CA 0.441 58.658 58.100 0.194 0.000 1.294 47 Y CB 0.703 39.265 38.460 0.170 0.000 1.179 47 Y HN 0.706 nan 8.280 nan 0.000 0.520 48 M N 3.288 123.053 119.600 0.276 0.000 2.429 48 M HA 0.273 4.753 4.480 0.001 0.000 0.265 48 M C 0.870 177.452 176.300 0.470 0.000 1.120 48 M CA 0.994 56.501 55.300 0.345 0.000 1.173 48 M CB 0.339 33.114 32.600 0.292 0.000 1.343 48 M HN 0.771 nan 8.290 nan 0.000 0.464 49 G N -0.581 108.562 108.800 0.572 0.000 2.356 49 G HA2 0.446 4.406 3.960 0.001 0.000 0.294 49 G HA3 0.446 4.406 3.960 0.001 0.000 0.294 49 G C -2.277 173.022 174.900 0.666 0.000 1.423 49 G CA -0.846 44.621 45.100 0.612 0.000 0.806 49 G HN 0.300 nan 8.290 nan 0.000 0.527 50 Y N -1.655 118.914 120.300 0.449 0.000 2.588 50 Y HA 0.805 5.356 4.550 0.001 0.000 0.343 50 Y C -0.515 175.508 175.900 0.205 0.000 1.065 50 Y CA -1.670 56.647 58.100 0.362 0.000 1.038 50 Y CB 1.469 40.201 38.460 0.454 0.000 1.297 50 Y HN 0.619 nan 8.280 nan 0.000 0.467 51 V N 1.479 121.554 119.914 0.268 0.000 2.630 51 V HA 0.837 4.957 4.120 0.001 0.000 0.305 51 V C -0.061 176.041 176.094 0.013 0.000 1.046 51 V CA -0.298 62.047 62.300 0.076 0.000 0.934 51 V CB 0.891 32.757 31.823 0.072 0.000 1.003 51 V HN 1.069 nan 8.190 nan 0.000 0.451 52 S N 2.187 117.766 115.700 -0.202 0.000 2.810 52 S HA 0.520 4.990 4.470 0.001 0.000 0.315 52 S C 0.739 175.079 174.600 -0.433 0.000 1.138 52 S CA -0.124 57.702 58.200 -0.624 0.000 0.889 52 S CB 1.074 63.675 63.200 -0.999 0.000 1.236 52 S HN 0.981 nan 8.310 nan 0.000 0.548 53 Y N 0.859 120.891 120.300 -0.447 0.000 2.114 53 Y HA -0.118 4.432 4.550 0.001 0.000 0.282 53 Y C 2.358 178.206 175.900 -0.086 0.000 1.165 53 Y CA 1.908 59.931 58.100 -0.129 0.000 1.148 53 Y CB -1.329 37.139 38.460 0.015 0.000 0.972 53 Y HN 0.667 nan 8.280 nan 0.000 0.504 54 S N -0.413 114.875 115.700 -0.686 0.000 2.481 54 S HA 0.210 4.681 4.470 0.001 0.000 0.231 54 S C 1.794 176.274 174.600 -0.200 0.000 0.996 54 S CA 0.633 58.608 58.200 -0.376 0.000 0.942 54 S CB -0.578 62.311 63.200 -0.519 0.000 0.768 54 S HN 1.329 nan 8.310 nan 0.000 0.520 55 G N 0.907 109.587 108.800 -0.200 0.000 2.163 55 G HA2 -0.217 3.744 3.960 0.001 0.000 0.213 55 G HA3 -0.217 3.744 3.960 0.001 0.000 0.213 55 G C 0.098 174.894 174.900 -0.172 0.000 0.991 55 G CA -0.012 45.016 45.100 -0.120 0.000 0.653 55 G HN 1.189 nan 8.290 nan 0.000 0.518 56 S N 0.196 115.740 115.700 -0.259 0.000 2.603 56 S HA 0.741 5.211 4.470 0.001 0.000 0.268 56 S C 0.256 174.647 174.600 -0.349 0.000 1.317 56 S CA 0.594 58.608 58.200 -0.311 0.000 1.012 56 S CB 1.898 64.892 63.200 -0.344 0.000 0.926 56 S HN 1.580 nan 8.310 nan 0.000 0.539 57 T N -1.169 113.071 114.554 -0.524 0.000 2.906 57 T HA 0.661 5.012 4.350 0.001 0.000 0.295 57 T C -1.590 172.519 174.700 -0.984 0.000 1.075 57 T CA -0.691 61.033 62.100 -0.628 0.000 1.005 57 T CB 0.781 69.236 68.868 -0.689 0.000 1.136 57 T HN 0.612 nan 8.240 nan 0.000 0.498 58 Y N 0.403 120.202 120.300 -0.835 0.000 2.386 58 Y HA 0.607 5.157 4.550 0.001 0.000 0.334 58 Y C -1.295 174.376 175.900 -0.383 0.000 1.002 58 Y CA -1.014 56.712 58.100 -0.625 0.000 1.068 58 Y CB 1.858 39.897 38.460 -0.702 0.000 1.203 58 Y HN 0.656 nan 8.280 nan 0.000 0.443 59 Y N 1.226 121.582 120.300 0.094 0.000 2.462 59 Y HA 0.297 4.847 4.550 0.001 0.000 0.346 59 Y C 0.058 176.048 175.900 0.150 0.000 0.976 59 Y CA -2.045 56.132 58.100 0.128 0.000 1.044 59 Y CB 1.291 39.798 38.460 0.078 0.000 1.230 59 Y HN 0.537 nan 8.280 nan 0.000 0.455 60 N N 3.799 122.710 118.700 0.353 0.000 2.483 60 N HA 0.080 4.820 4.740 0.001 0.000 0.264 60 N C -1.986 173.647 175.510 0.206 0.000 1.197 60 N CA -1.290 51.918 53.050 0.262 0.000 0.927 60 N CB 1.355 40.004 38.487 0.269 0.000 1.065 60 N HN 0.323 nan 8.380 nan 0.000 0.461 61 P HA -0.059 nan 4.420 nan 0.000 0.226 61 P C 1.180 178.544 177.300 0.107 0.000 1.153 61 P CA 0.772 63.946 63.100 0.125 0.000 0.777 61 P CB 0.099 31.861 31.700 0.103 0.000 0.794 62 S N -0.704 115.068 115.700 0.121 0.000 2.442 62 S HA -0.097 4.374 4.470 0.001 0.000 0.236 62 S C 1.588 176.248 174.600 0.099 0.000 1.007 62 S CA 0.929 59.192 58.200 0.105 0.000 0.965 62 S CB -1.135 62.139 63.200 0.124 0.000 0.773 62 S HN -0.038 nan 8.310 nan 0.000 0.504 63 L N 0.410 121.697 121.223 0.107 0.000 2.599 63 L HA 0.359 4.700 4.340 0.001 0.000 0.230 63 L C 0.784 177.682 176.870 0.047 0.000 1.141 63 L CA 0.622 55.510 54.840 0.081 0.000 0.877 63 L CB -1.708 40.393 42.059 0.069 0.000 1.009 63 L HN 0.184 nan 8.230 nan 0.000 0.447 64 K N -0.117 120.315 120.400 0.055 0.000 3.071 64 K HA -0.260 4.060 4.320 0.001 0.000 0.262 64 K C 0.764 177.376 176.600 0.021 0.000 0.977 64 K CA 0.789 57.100 56.287 0.039 0.000 0.721 64 K CB -1.941 30.576 32.500 0.030 0.000 1.293 64 K HN 0.240 nan 8.250 nan 0.000 0.475 65 S N -2.058 113.651 115.700 0.015 0.000 3.635 65 S HA -0.248 4.222 4.470 0.001 0.000 0.328 65 S C 0.650 175.215 174.600 -0.057 0.000 1.135 65 S CA 1.364 59.554 58.200 -0.016 0.000 0.942 65 S CB -0.686 62.522 63.200 0.013 0.000 0.930 65 S HN 0.547 nan 8.310 nan 0.000 0.512 66 R N -0.069 120.387 120.500 -0.074 0.000 2.397 66 R HA 0.430 4.770 4.340 0.001 0.000 0.241 66 R C 0.713 176.925 176.300 -0.146 0.000 0.914 66 R CA 0.039 56.090 56.100 -0.082 0.000 1.071 66 R CB 0.555 30.828 30.300 -0.046 0.000 1.116 66 R HN 0.616 nan 8.270 nan 0.000 0.524 67 I N -0.004 120.413 120.570 -0.255 0.000 2.498 67 I HA 0.323 4.494 4.170 0.001 0.000 0.301 67 I C -0.867 174.890 176.117 -0.599 0.000 0.984 67 I CA -0.467 60.603 61.300 -0.383 0.000 1.204 67 I CB 1.872 39.616 38.000 -0.427 0.000 1.362 67 I HN -0.120 nan 8.210 nan 0.000 0.471 68 S N 6.930 122.401 115.700 -0.382 0.000 2.575 68 S HA 0.646 5.117 4.470 0.001 0.000 0.278 68 S C -1.054 173.575 174.600 0.048 0.000 1.139 68 S CA -0.596 57.502 58.200 -0.169 0.000 0.954 68 S CB 1.137 64.302 63.200 -0.057 0.000 1.054 68 S HN 0.532 nan 8.310 nan 0.000 0.483 69 I N 2.966 123.722 120.570 0.310 0.000 2.509 69 I HA 0.545 4.716 4.170 0.001 0.000 0.293 69 I C -0.253 176.087 176.117 0.372 0.000 1.020 69 I CA -0.206 61.346 61.300 0.419 0.000 1.088 69 I CB 2.515 40.869 38.000 0.590 0.000 1.267 69 I HN 0.526 nan 8.210 nan 0.000 0.430 70 T N 5.401 120.199 114.554 0.408 0.000 2.932 70 T HA 0.507 4.857 4.350 0.001 0.000 0.318 70 T C -1.328 173.599 174.700 0.378 0.000 1.265 70 T CA -0.772 61.537 62.100 0.347 0.000 1.036 70 T CB 1.832 70.895 68.868 0.326 0.000 1.209 70 T HN 0.677 nan 8.240 nan 0.000 0.484 71 R N 1.395 122.055 120.500 0.266 0.000 2.750 71 R HA 0.762 5.102 4.340 0.001 0.000 0.281 71 R C -1.817 174.597 176.300 0.190 0.000 0.972 71 R CA -0.865 55.342 56.100 0.179 0.000 0.912 71 R CB 1.745 32.120 30.300 0.125 0.000 1.187 71 R HN 0.489 nan 8.270 nan 0.000 0.464 72 D N 1.445 121.932 120.400 0.146 0.000 2.440 72 D HA 0.194 4.834 4.640 0.001 0.000 0.239 72 D C 0.162 176.512 176.300 0.083 0.000 1.084 72 D CA -0.523 53.577 54.000 0.167 0.000 0.843 72 D CB 2.064 43.025 40.800 0.269 0.000 1.097 72 D HN 0.531 nan 8.370 nan 0.000 0.531 73 T N 1.407 116.008 114.554 0.077 0.000 2.803 73 T HA -0.155 4.196 4.350 0.001 0.000 0.269 73 T C 1.827 176.554 174.700 0.045 0.000 1.052 73 T CA 1.940 64.076 62.100 0.059 0.000 1.136 73 T CB -0.023 68.884 68.868 0.064 0.000 0.864 73 T HN 0.576 nan 8.240 nan 0.000 0.467 74 S N 1.381 117.110 115.700 0.049 0.000 2.371 74 S HA 0.011 4.482 4.470 0.001 0.000 0.224 74 S C 1.868 176.485 174.600 0.029 0.000 1.029 74 S CA 0.625 58.848 58.200 0.038 0.000 0.978 74 S CB -0.249 62.974 63.200 0.039 0.000 0.833 74 S HN 0.449 nan 8.310 nan 0.000 0.466 75 K N 1.293 121.715 120.400 0.037 0.000 2.365 75 K HA 0.164 4.484 4.320 0.001 0.000 0.197 75 K C 0.389 176.981 176.600 -0.014 0.000 1.042 75 K CA 0.346 56.647 56.287 0.023 0.000 0.987 75 K CB -0.243 32.290 32.500 0.054 0.000 0.779 75 K HN 0.516 nan 8.250 nan 0.000 0.484 76 N N 1.590 120.274 118.700 -0.027 0.000 2.783 76 N HA -0.171 4.569 4.740 0.001 0.000 0.247 76 N C -1.356 174.060 175.510 -0.157 0.000 1.089 76 N CA 0.259 53.266 53.050 -0.072 0.000 0.690 76 N CB -0.542 37.914 38.487 -0.051 0.000 0.991 76 N HN 0.355 nan 8.380 nan 0.000 0.552 77 Q N 0.290 119.972 119.800 -0.197 0.000 2.484 77 Q HA 0.616 4.956 4.340 0.001 0.000 0.285 77 Q C -1.013 174.693 176.000 -0.489 0.000 1.097 77 Q CA -0.884 54.694 55.803 -0.376 0.000 0.802 77 Q CB 1.558 30.075 28.738 -0.369 0.000 1.444 77 Q HN 0.358 nan 8.270 nan 0.000 0.429 78 Y N -1.880 118.000 120.300 -0.700 0.000 2.581 78 Y HA 0.750 5.301 4.550 0.001 0.000 0.345 78 Y C -1.696 173.923 175.900 -0.468 0.000 1.036 78 Y CA -1.282 56.461 58.100 -0.594 0.000 1.042 78 Y CB 1.175 39.479 38.460 -0.260 0.000 1.289 78 Y HN 0.562 nan 8.280 nan 0.000 0.471 79 Y N 1.634 122.198 120.300 0.439 0.000 2.602 79 Y HA 0.684 5.234 4.550 0.001 0.000 0.342 79 Y C -1.183 174.887 175.900 0.283 0.000 1.029 79 Y CA -1.420 56.865 58.100 0.308 0.000 1.080 79 Y CB 1.971 40.498 38.460 0.110 0.000 1.284 79 Y HN 0.713 nan 8.280 nan 0.000 0.485 80 L N 2.470 123.669 121.223 -0.039 0.000 2.325 80 L HA 0.592 4.932 4.340 0.001 0.000 0.281 80 L C -1.494 175.200 176.870 -0.293 0.000 1.004 80 L CA -0.356 54.177 54.840 -0.511 0.000 0.823 80 L CB 1.053 42.215 42.059 -1.495 0.000 1.236 80 L HN 0.572 nan 8.230 nan 0.000 0.415 81 D N 5.035 125.318 120.400 -0.195 0.000 2.502 81 D HA 0.456 5.096 4.640 0.001 0.000 0.249 81 D C -1.399 174.792 176.300 -0.181 0.000 1.092 81 D CA -0.108 53.790 54.000 -0.170 0.000 0.839 81 D CB 2.650 43.384 40.800 -0.110 0.000 1.264 81 D HN 0.394 nan 8.370 nan 0.000 0.511 82 L N 3.312 124.430 121.223 -0.176 0.000 2.372 82 L HA 0.372 4.713 4.340 0.001 0.000 0.273 82 L C -0.891 175.918 176.870 -0.102 0.000 0.989 82 L CA -0.510 54.249 54.840 -0.136 0.000 0.841 82 L CB 1.119 43.099 42.059 -0.132 0.000 1.225 82 L HN 0.112 nan 8.230 nan 0.000 0.414 83 N N 2.182 120.833 118.700 -0.082 0.000 2.493 83 N HA 0.319 5.060 4.740 0.001 0.000 0.275 83 N C -0.029 175.457 175.510 -0.041 0.000 1.186 83 N CA -0.100 52.913 53.050 -0.062 0.000 0.978 83 N CB 1.309 39.761 38.487 -0.058 0.000 1.184 83 N HN 0.606 nan 8.380 nan 0.000 0.487 84 S N -1.001 114.678 115.700 -0.035 0.000 3.572 84 S HA -0.116 4.354 4.470 0.001 0.000 0.394 84 S C 0.379 174.973 174.600 -0.011 0.000 0.923 84 S CA 0.316 58.504 58.200 -0.021 0.000 1.291 84 S CB -1.684 61.507 63.200 -0.015 0.000 0.914 84 S HN 0.503 nan 8.310 nan 0.000 0.545 85 V N -0.091 119.815 119.914 -0.015 0.000 3.051 85 V HA 0.841 4.962 4.120 0.001 0.000 0.306 85 V C 0.754 176.857 176.094 0.015 0.000 1.083 85 V CA 0.233 62.537 62.300 0.006 0.000 1.104 85 V CB 1.531 33.355 31.823 0.001 0.000 1.027 85 V HN 0.788 nan 8.190 nan 0.000 0.483 86 T N -0.897 113.677 114.554 0.035 0.000 2.888 86 T HA 0.430 4.780 4.350 0.001 0.000 0.288 86 T C 1.124 175.854 174.700 0.051 0.000 1.063 86 T CA 0.123 62.243 62.100 0.033 0.000 1.010 86 T CB 1.211 70.096 68.868 0.028 0.000 1.214 86 T HN 1.240 nan 8.240 nan 0.000 0.533 87 T N -1.419 113.160 114.554 0.042 0.000 2.897 87 T HA -0.091 4.260 4.350 0.001 0.000 0.271 87 T C 1.220 175.965 174.700 0.075 0.000 1.084 87 T CA 1.558 63.689 62.100 0.052 0.000 1.123 87 T CB -0.756 68.133 68.868 0.035 0.000 0.865 87 T HN 0.786 nan 8.240 nan 0.000 0.496 88 E N 1.077 121.317 120.200 0.067 0.000 2.516 88 E HA -0.018 4.332 4.350 0.001 0.000 0.199 88 E C 1.107 177.832 176.600 0.208 0.000 1.069 88 E CA 0.520 56.963 56.400 0.072 0.000 0.876 88 E CB 0.035 29.737 29.700 0.004 0.000 0.843 88 E HN 0.582 nan 8.360 nan 0.000 0.530 89 D N 0.347 120.876 120.400 0.216 0.000 2.349 89 D HA -0.005 4.636 4.640 0.001 0.000 0.214 89 D C -0.010 176.477 176.300 0.311 0.000 1.063 89 D CA 0.306 54.486 54.000 0.301 0.000 0.847 89 D CB 0.323 41.256 40.800 0.221 0.000 0.933 89 D HN -0.031 nan 8.370 nan 0.000 0.513 90 T N 1.589 116.291 114.554 0.247 0.000 2.867 90 T HA 0.413 4.763 4.350 0.001 0.000 0.297 90 T C 0.278 175.093 174.700 0.191 0.000 0.989 90 T CA 0.174 62.396 62.100 0.203 0.000 1.159 90 T CB 0.805 69.759 68.868 0.144 0.000 0.928 90 T HN 0.206 nan 8.240 nan 0.000 0.538 91 A N 3.242 126.140 122.820 0.130 0.000 2.415 91 A HA 0.577 4.898 4.320 0.001 0.000 0.294 91 A C -0.547 176.986 177.584 -0.084 0.000 1.019 91 A CA -1.022 50.964 52.037 -0.086 0.000 0.603 91 A CB 0.573 19.234 19.000 -0.564 0.000 1.382 91 A HN 0.541 nan 8.150 nan 0.000 0.483 92 T N 1.445 115.858 114.554 -0.235 0.000 2.744 92 T HA 0.571 4.922 4.350 0.001 0.000 0.291 92 T C -1.203 173.239 174.700 -0.430 0.000 0.957 92 T CA 0.483 62.435 62.100 -0.247 0.000 1.002 92 T CB -0.143 68.586 68.868 -0.233 0.000 0.919 92 T HN 0.335 nan 8.240 nan 0.000 0.468 93 Y N 2.561 122.681 120.300 -0.300 0.000 2.320 93 Y HA 0.484 5.034 4.550 0.001 0.000 0.334 93 Y C -0.232 175.572 175.900 -0.160 0.000 1.055 93 Y CA -0.771 57.255 58.100 -0.124 0.000 1.143 93 Y CB 0.800 39.235 38.460 -0.041 0.000 1.193 93 Y HN 0.569 nan 8.280 nan 0.000 0.477 94 Y N 1.332 121.848 120.300 0.360 0.000 2.509 94 Y HA 0.568 5.119 4.550 0.001 0.000 0.341 94 Y C -0.011 176.006 175.900 0.195 0.000 1.038 94 Y CA -1.614 56.676 58.100 0.316 0.000 1.089 94 Y CB 1.281 39.978 38.460 0.395 0.000 1.241 94 Y HN 0.668 nan 8.280 nan 0.000 0.468 95 c N 0.674 119.325 118.600 0.085 0.000 2.376 95 c HA 1.029 5.600 4.570 0.001 0.000 0.335 95 c C -0.128 173.843 174.090 -0.199 0.000 1.229 95 c CA -0.734 55.328 56.329 -0.445 0.000 1.867 95 c CB 0.054 42.013 42.510 -0.918 0.000 2.319 95 c HN 1.053 nan 8.230 nan 0.000 0.515 96 A N 2.813 125.475 122.820 -0.264 0.000 2.604 96 A HA 0.746 5.067 4.320 0.001 0.000 0.295 96 A C -0.654 176.889 177.584 -0.069 0.000 1.067 96 A CA -0.586 51.249 52.037 -0.338 0.000 0.683 96 A CB 0.791 19.060 19.000 -1.218 0.000 1.281 96 A HN 1.243 nan 8.150 nan 0.000 0.407 97 N N -0.017 118.708 118.700 0.042 0.000 2.467 97 N HA 0.216 4.957 4.740 0.001 0.000 0.262 97 N C 0.688 176.156 175.510 -0.070 0.000 1.234 97 N CA -0.176 52.903 53.050 0.048 0.000 0.952 97 N CB 0.568 39.058 38.487 0.004 0.000 1.158 97 N HN 0.798 nan 8.380 nan 0.000 0.463 98 W N 1.591 122.753 121.300 -0.231 0.000 2.321 98 W HA -0.199 4.461 4.660 0.001 0.000 0.306 98 W C 1.108 177.513 176.519 -0.191 0.000 1.217 98 W CA 1.556 58.787 57.345 -0.190 0.000 1.257 98 W CB -0.207 29.134 29.460 -0.199 0.000 1.145 98 W HN 0.629 nan 8.180 nan 0.000 0.509 99 D N -0.599 119.797 120.400 -0.007 0.000 2.309 99 D HA -0.062 4.578 4.640 0.001 0.000 0.212 99 D C 1.906 178.085 176.300 -0.200 0.000 0.968 99 D CA 1.871 55.795 54.000 -0.125 0.000 0.882 99 D CB -0.605 40.180 40.800 -0.025 0.000 0.918 99 D HN 0.408 nan 8.370 nan 0.000 0.503 100 G N 2.132 110.816 108.800 -0.194 0.000 2.148 100 G HA2 -0.281 3.680 3.960 0.001 0.000 0.254 100 G HA3 -0.281 3.680 3.960 0.001 0.000 0.254 100 G C 0.525 175.483 174.900 0.096 0.000 0.981 100 G CA 0.763 45.822 45.100 -0.069 0.000 0.670 100 G HN 0.418 nan 8.290 nan 0.000 0.528 101 D N -0.981 119.350 120.400 -0.116 0.000 2.379 101 D HA 0.266 4.907 4.640 0.001 0.000 0.208 101 D C 0.368 176.446 176.300 -0.369 0.000 1.065 101 D CA 0.175 54.026 54.000 -0.249 0.000 0.848 101 D CB -0.055 40.456 40.800 -0.482 0.000 0.949 101 D HN 0.508 nan 8.370 nan 0.000 0.509 102 Y N -0.402 119.996 120.300 0.163 0.000 2.329 102 Y HA 0.472 5.023 4.550 0.001 0.000 0.328 102 Y C -0.997 174.981 175.900 0.129 0.000 0.992 102 Y CA -1.358 56.850 58.100 0.181 0.000 1.151 102 Y CB 1.016 39.562 38.460 0.144 0.000 1.150 102 Y HN -0.237 nan 8.280 nan 0.000 0.450 103 W N 1.346 122.750 121.300 0.173 0.000 2.689 103 W HA 0.725 5.386 4.660 0.001 0.000 0.340 103 W C 0.493 177.092 176.519 0.134 0.000 1.060 103 W CA -0.988 56.426 57.345 0.115 0.000 1.218 103 W CB 1.675 31.145 29.460 0.017 0.000 1.410 103 W HN 0.663 nan 8.180 nan 0.000 0.528 104 G N 0.432 109.437 108.800 0.341 0.000 2.563 104 G HA2 0.225 4.185 3.960 0.001 0.000 0.283 104 G HA3 0.225 4.185 3.960 0.001 0.000 0.283 104 G C 0.163 175.260 174.900 0.329 0.000 1.309 104 G CA -0.393 44.850 45.100 0.240 0.000 1.022 104 G HN 0.597 nan 8.290 nan 0.000 0.501 105 Q N -0.756 119.185 119.800 0.234 0.000 2.245 105 Q HA 0.345 4.685 4.340 0.001 0.000 0.201 105 Q C 1.145 177.301 176.000 0.261 0.000 0.955 105 Q CA 0.723 56.663 55.803 0.227 0.000 0.870 105 Q CB 0.192 29.007 28.738 0.128 0.000 0.945 105 Q HN 1.064 nan 8.270 nan 0.000 0.461 106 G N -0.348 108.544 108.800 0.155 0.000 2.587 106 G HA2 -0.028 3.933 3.960 0.001 0.000 0.686 106 G HA3 -0.028 3.933 3.960 0.001 0.000 0.686 106 G C -0.940 173.906 174.900 -0.089 0.000 1.236 106 G CA -0.467 44.521 45.100 -0.186 0.000 0.820 106 G HN -0.024 nan 8.290 nan 0.000 0.645 107 T N 1.279 115.764 114.554 -0.115 0.000 3.109 107 T HA 0.485 4.835 4.350 0.001 0.000 0.311 107 T C -0.433 174.264 174.700 -0.004 0.000 1.011 107 T CA -0.576 61.508 62.100 -0.026 0.000 1.026 107 T CB 1.002 69.877 68.868 0.011 0.000 1.047 107 T HN 1.016 nan 8.240 nan 0.000 0.448 108 L N 6.395 127.617 121.223 -0.002 0.000 2.360 108 L HA 0.584 4.925 4.340 0.001 0.000 0.276 108 L C -0.810 176.085 176.870 0.042 0.000 1.121 108 L CA 0.068 54.923 54.840 0.025 0.000 0.845 108 L CB 0.872 42.940 42.059 0.015 0.000 1.143 108 L HN 0.437 nan 8.230 nan 0.000 0.452 109 V N 4.958 124.929 119.914 0.096 0.000 2.407 109 V HA 0.389 4.509 4.120 0.001 0.000 0.291 109 V C 0.145 176.286 176.094 0.078 0.000 1.018 109 V CA -0.526 61.802 62.300 0.046 0.000 0.842 109 V CB 2.102 33.898 31.823 -0.046 0.000 0.996 109 V HN 0.862 nan 8.190 nan 0.000 0.426 110 T N 4.482 119.061 114.554 0.041 0.000 2.824 110 T HA 0.547 4.898 4.350 0.001 0.000 0.280 110 T C -0.283 174.436 174.700 0.033 0.000 0.995 110 T CA -0.397 61.731 62.100 0.048 0.000 1.009 110 T CB 1.722 70.611 68.868 0.034 0.000 0.955 110 T HN 0.326 nan 8.240 nan 0.000 0.452 111 V N 3.858 123.800 119.914 0.045 0.000 2.328 111 V HA 0.656 4.777 4.120 0.001 0.000 0.278 111 V C 0.149 176.258 176.094 0.025 0.000 1.021 111 V CA -0.608 61.711 62.300 0.031 0.000 0.838 111 V CB 0.548 32.396 31.823 0.043 0.000 0.999 111 V HN 1.062 nan 8.190 nan 0.000 0.447 112 S N 3.534 119.242 115.700 0.013 0.000 2.588 112 S HA 0.790 5.260 4.470 0.001 0.000 0.275 112 S C -0.149 174.454 174.600 0.005 0.000 1.130 112 S CA -0.293 57.914 58.200 0.012 0.000 0.855 112 S CB 2.140 65.347 63.200 0.012 0.000 1.116 112 S HN 1.192 nan 8.310 nan 0.000 0.472 113 A N 1.222 124.045 122.820 0.005 0.000 3.026 113 A HA 0.717 5.037 4.320 0.001 0.000 0.272 113 A C 0.649 178.233 177.584 -0.000 0.000 1.782 113 A CA 0.263 52.301 52.037 0.001 0.000 1.451 113 A CB -1.886 17.115 19.000 0.002 0.000 1.081 113 A HN 1.949 nan 8.150 nan 0.000 0.611 114 A N 0.000 122.819 122.820 -0.002 0.000 2.254 114 A HA 0.000 4.320 4.320 0.001 0.000 0.244 114 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 114 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486