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 3oxk_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMADSCIFC KIAQKQIPST IVYEDDEIFA FKDINPIAPI HILVIPKQHI DATA SEQUENCE ASLNEITEEN EAFIGKVLYK VSLIGKKECP EGYRVVNNIG EDAGQTVKHI DATA SEQUENCE HFHILGGKKL AWDKL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -1 G C 0.000 174.872 174.900 -0.047 0.000 0.946 -1 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 0 S N -0.065 115.605 115.700 -0.049 0.000 2.592 0 S HA 0.358 4.830 4.470 0.002 0.000 0.271 0 S C 1.552 176.096 174.600 -0.094 0.000 1.326 0 S CA -0.381 57.780 58.200 -0.065 0.000 1.024 0 S CB 1.209 64.380 63.200 -0.048 0.000 0.921 0 S HN 0.452 nan 8.310 nan 0.000 0.527 1 M N 1.794 121.304 119.600 -0.150 0.000 2.159 1 M HA -0.046 4.435 4.480 0.002 0.000 0.263 1 M C 2.555 178.793 176.300 -0.103 0.000 1.063 1 M CA 1.828 56.989 55.300 -0.232 0.000 1.110 1 M CB -2.273 30.018 32.600 -0.516 0.000 1.374 1 M HN 0.976 nan 8.290 nan 0.000 0.411 2 A N -0.002 122.783 122.820 -0.059 0.000 1.948 2 A HA -0.230 4.091 4.320 0.002 0.000 0.220 2 A C 1.984 179.549 177.584 -0.033 0.000 1.177 2 A CA 2.395 54.417 52.037 -0.025 0.000 0.636 2 A CB -0.844 18.144 19.000 -0.019 0.000 0.815 2 A HN 0.489 nan 8.150 nan 0.000 0.449 3 D N -1.473 118.903 120.400 -0.041 0.000 2.333 3 D HA -0.015 4.626 4.640 0.002 0.000 0.208 3 D C 1.940 178.218 176.300 -0.037 0.000 0.984 3 D CA 1.304 55.282 54.000 -0.036 0.000 0.873 3 D CB 0.172 40.952 40.800 -0.034 0.000 0.935 3 D HN 0.482 nan 8.370 nan 0.000 0.521 4 S N -1.760 113.914 115.700 -0.043 0.000 2.619 4 S HA 0.113 4.584 4.470 0.002 0.000 0.238 4 S C 0.862 175.445 174.600 -0.027 0.000 1.068 4 S CA -0.482 57.695 58.200 -0.039 0.000 0.926 4 S CB -0.202 62.968 63.200 -0.050 0.000 0.864 4 S HN 0.245 nan 8.310 nan 0.000 0.493 5 C N 2.628 121.918 119.300 -0.016 0.000 2.415 5 C HA 0.561 5.023 4.460 0.002 0.000 0.369 5 C C 1.931 176.942 174.990 0.035 0.000 1.279 5 C CA -0.944 58.098 59.018 0.041 0.000 1.886 5 C CB -1.158 26.671 27.740 0.148 0.000 2.468 5 C HN 0.705 nan 8.230 nan 0.000 0.553 6 I N 4.658 125.226 120.570 -0.002 0.000 2.286 6 I HA -0.087 4.084 4.170 0.002 0.000 0.248 6 I C 1.324 177.508 176.117 0.112 0.000 1.115 6 I CA 1.902 63.206 61.300 0.006 0.000 1.392 6 I CB -0.143 37.833 38.000 -0.040 0.000 1.065 6 I HN 0.731 nan 8.210 nan 0.000 0.418 7 F N 0.359 120.217 119.950 -0.154 0.000 2.293 7 F HA -0.090 4.434 4.527 -0.006 0.000 0.297 7 F C 2.683 178.238 175.800 -0.408 0.000 1.089 7 F CA 0.380 58.176 58.000 -0.340 0.000 1.377 7 F CB -1.597 37.135 39.000 -0.448 0.000 1.051 7 F HN 0.233 nan 8.300 nan 0.000 0.511 8 C N 0.435 119.735 119.300 -0.001 0.000 2.413 8 C HA -0.193 4.268 4.460 0.002 0.000 0.276 8 C C 2.701 177.634 174.990 -0.094 0.000 1.248 8 C CA 1.012 60.055 59.018 0.042 0.000 1.742 8 C CB -0.945 26.894 27.740 0.165 0.000 2.017 8 C HN 0.395 nan 8.230 nan 0.000 0.481 9 K N 0.442 120.787 120.400 -0.093 0.000 2.062 9 K HA -0.001 4.320 4.320 0.002 0.000 0.205 9 K C 1.779 178.228 176.600 -0.252 0.000 1.051 9 K CA 1.126 57.331 56.287 -0.136 0.000 0.941 9 K CB -0.204 32.244 32.500 -0.086 0.000 0.719 9 K HN 0.475 nan 8.250 nan 0.000 0.440 10 I N 1.235 121.612 120.570 -0.322 0.000 2.226 10 I HA -0.287 3.884 4.170 0.002 0.000 0.245 10 I C 2.442 177.981 176.117 -0.963 0.000 1.100 10 I CA 1.115 62.082 61.300 -0.555 0.000 1.374 10 I CB -0.337 37.248 38.000 -0.692 0.000 1.057 10 I HN 0.166 nan 8.210 nan 0.000 0.413 11 A N -0.284 121.971 122.820 -0.941 0.000 2.019 11 A HA -0.187 4.134 4.320 0.002 0.000 0.219 11 A C 2.019 179.119 177.584 -0.807 0.000 1.164 11 A CA 1.279 52.579 52.037 -1.229 0.000 0.644 11 A CB -0.245 18.463 19.000 -0.486 0.000 0.805 11 A HN 0.408 nan 8.150 nan 0.000 0.449 12 Q N -0.672 118.855 119.800 -0.455 0.000 2.320 12 Q HA 0.111 4.452 4.340 0.002 0.000 0.201 12 Q C -0.309 175.561 176.000 -0.216 0.000 0.910 12 Q CA 0.230 55.883 55.803 -0.250 0.000 0.946 12 Q CB 0.112 28.763 28.738 -0.144 0.000 1.062 12 Q HN 0.711 nan 8.270 nan 0.000 0.503 13 K N 0.142 120.357 120.400 -0.308 0.000 3.069 13 K HA -0.251 4.071 4.320 0.002 0.000 0.267 13 K C 0.606 177.131 176.600 -0.124 0.000 1.082 13 K CA 0.613 56.792 56.287 -0.179 0.000 0.782 13 K CB -1.203 31.255 32.500 -0.071 0.000 1.230 13 K HN 0.381 nan 8.250 nan 0.000 0.488 14 Q N -0.293 119.422 119.800 -0.141 0.000 2.398 14 Q HA 0.176 4.517 4.340 0.002 0.000 0.204 14 Q C 0.551 176.498 176.000 -0.089 0.000 0.932 14 Q CA 0.611 56.357 55.803 -0.096 0.000 0.916 14 Q CB 0.399 29.084 28.738 -0.088 0.000 1.024 14 Q HN 0.416 nan 8.270 nan 0.000 0.504 15 I N 1.320 121.819 120.570 -0.118 0.000 2.545 15 I HA 0.321 4.493 4.170 0.002 0.000 0.292 15 I C -2.470 173.580 176.117 -0.110 0.000 1.040 15 I CA -2.723 58.519 61.300 -0.097 0.000 1.068 15 I CB 2.210 40.153 38.000 -0.094 0.000 1.251 15 I HN -0.195 nan 8.210 nan 0.000 0.424 16 P HA 0.252 nan 4.420 nan 0.000 0.274 16 P C -0.989 176.282 177.300 -0.048 0.000 1.231 16 P CA -0.243 62.831 63.100 -0.044 0.000 0.790 16 P CB 0.957 32.646 31.700 -0.018 0.000 0.951 17 S N -0.442 115.251 115.700 -0.012 0.000 2.625 17 S HA 0.521 4.993 4.470 0.002 0.000 0.271 17 S C -0.983 173.663 174.600 0.077 0.000 1.161 17 S CA -0.728 57.490 58.200 0.030 0.000 0.820 17 S CB 0.758 63.922 63.200 -0.060 0.000 1.137 17 S HN 0.189 nan 8.310 nan 0.000 0.470 18 T N 2.134 116.754 114.554 0.109 0.000 2.762 18 T HA 0.423 4.774 4.350 0.002 0.000 0.303 18 T C 0.050 174.791 174.700 0.068 0.000 0.977 18 T CA -0.276 61.866 62.100 0.070 0.000 0.961 18 T CB -0.562 68.338 68.868 0.054 0.000 0.944 18 T HN 0.492 nan 8.240 nan 0.000 0.481 19 I N 3.358 123.931 120.570 0.004 0.000 2.496 19 I HA 0.102 4.273 4.170 0.002 0.000 0.285 19 I C 1.234 177.293 176.117 -0.097 0.000 1.080 19 I CA -0.220 61.010 61.300 -0.116 0.000 1.404 19 I CB 1.214 39.093 38.000 -0.202 0.000 1.403 19 I HN 0.408 nan 8.210 nan 0.000 0.539 20 V N 6.325 126.170 119.914 -0.114 0.000 2.672 20 V HA 0.044 4.166 4.120 0.002 0.000 0.242 20 V C -0.230 175.863 176.094 -0.003 0.000 1.059 20 V CA 0.568 62.833 62.300 -0.057 0.000 1.081 20 V CB -0.034 31.755 31.823 -0.057 0.000 0.752 20 V HN 0.728 nan 8.190 nan 0.000 0.472 21 Y N 0.604 120.766 120.300 -0.230 0.000 2.565 21 Y HA 0.558 5.109 4.550 0.002 0.000 0.330 21 Y C -1.136 174.606 175.900 -0.264 0.000 1.150 21 Y CA -1.175 56.806 58.100 -0.197 0.000 1.055 21 Y CB 1.324 39.693 38.460 -0.151 0.000 1.337 21 Y HN 0.323 nan 8.280 nan 0.000 0.457 22 E N 3.596 123.196 120.200 -1.000 0.000 2.390 22 E HA 0.622 4.973 4.350 0.002 0.000 0.277 22 E C -2.051 174.044 176.600 -0.842 0.000 0.939 22 E CA -0.804 55.163 56.400 -0.722 0.000 0.769 22 E CB 2.976 32.492 29.700 -0.306 0.000 1.251 22 E HN 0.595 nan 8.360 nan 0.000 0.450 23 D N 0.851 121.049 120.400 -0.337 0.000 2.895 23 D HA 0.225 4.866 4.640 0.002 0.000 0.320 23 D C -0.095 176.224 176.300 0.033 0.000 1.249 23 D CA -0.483 53.436 54.000 -0.136 0.000 0.997 23 D CB 0.149 40.943 40.800 -0.009 0.000 1.430 23 D HN 0.269 nan 8.370 nan 0.000 0.558 24 D N -0.740 119.701 120.400 0.067 0.000 2.310 24 D HA -0.039 4.602 4.640 0.002 0.000 0.212 24 D C 0.981 177.364 176.300 0.138 0.000 0.965 24 D CA 1.022 55.074 54.000 0.088 0.000 0.879 24 D CB 0.272 41.117 40.800 0.075 0.000 0.921 24 D HN 0.493 nan 8.370 nan 0.000 0.510 25 E N -0.530 119.783 120.200 0.190 0.000 2.290 25 E HA 0.171 4.522 4.350 0.002 0.000 0.199 25 E C 0.976 177.768 176.600 0.320 0.000 0.912 25 E CA 0.112 56.684 56.400 0.287 0.000 0.924 25 E CB 1.018 30.925 29.700 0.346 0.000 0.901 25 E HN 0.312 nan 8.360 nan 0.000 0.487 26 I N -3.043 117.692 120.570 0.276 0.000 3.042 26 I HA 0.631 4.802 4.170 0.002 0.000 0.310 26 I C -1.360 174.952 176.117 0.324 0.000 1.117 26 I CA -1.266 60.215 61.300 0.302 0.000 1.003 26 I CB 2.239 40.391 38.000 0.254 0.000 1.228 26 I HN -0.233 nan 8.210 nan 0.000 0.443 27 F N 2.663 122.713 119.950 0.167 0.000 2.574 27 F HA 0.830 5.357 4.527 -0.001 0.000 0.313 27 F C -1.048 174.884 175.800 0.219 0.000 1.130 27 F CA -0.343 57.739 58.000 0.136 0.000 0.936 27 F CB 1.935 40.979 39.000 0.072 0.000 1.219 27 F HN 0.837 nan 8.300 nan 0.000 0.445 28 A N 5.847 128.587 122.820 -0.133 0.000 2.374 28 A HA 0.867 5.188 4.320 0.002 0.000 0.305 28 A C -1.836 175.699 177.584 -0.082 0.000 1.053 28 A CA -0.464 51.557 52.037 -0.027 0.000 0.726 28 A CB 0.847 19.837 19.000 -0.018 0.000 1.229 28 A HN 0.893 nan 8.150 nan 0.000 0.431 29 F N -0.509 119.327 119.950 -0.190 0.000 2.668 29 F HA 0.656 5.191 4.527 0.013 0.000 0.309 29 F C -0.509 175.230 175.800 -0.101 0.000 1.117 29 F CA -1.303 56.605 58.000 -0.153 0.000 0.951 29 F CB 1.120 40.084 39.000 -0.059 0.000 1.323 29 F HN 0.430 nan 8.300 nan 0.000 0.451 30 K N 1.767 122.167 120.400 0.001 0.000 2.350 30 K HA 0.065 4.386 4.320 0.002 0.000 0.279 30 K C -0.443 176.087 176.600 -0.117 0.000 1.027 30 K CA -0.360 55.882 56.287 -0.076 0.000 0.969 30 K CB 0.454 32.952 32.500 -0.003 0.000 0.954 30 K HN 0.660 nan 8.250 nan 0.000 0.474 31 D N 2.885 123.131 120.400 -0.258 0.000 2.425 31 D HA -0.059 4.582 4.640 0.002 0.000 0.247 31 D C 0.865 177.091 176.300 -0.125 0.000 1.147 31 D CA 0.202 54.016 54.000 -0.311 0.000 0.879 31 D CB 0.823 41.137 40.800 -0.811 0.000 1.179 31 D HN 0.492 nan 8.370 nan 0.000 0.456 32 I N 3.327 123.881 120.570 -0.027 0.000 2.676 32 I HA -0.190 3.981 4.170 0.002 0.000 0.259 32 I C 0.503 176.625 176.117 0.009 0.000 1.194 32 I CA 0.705 62.017 61.300 0.020 0.000 1.473 32 I CB 0.191 38.229 38.000 0.063 0.000 1.096 32 I HN 0.193 nan 8.210 nan 0.000 0.443 33 N N 1.336 120.029 118.700 -0.011 0.000 2.765 33 N HA 0.286 5.027 4.740 0.002 0.000 0.277 33 N C -2.643 172.891 175.510 0.040 0.000 1.750 33 N CA -1.982 51.082 53.050 0.024 0.000 0.827 33 N CB 0.649 39.163 38.487 0.044 0.000 1.200 33 N HN 0.012 nan 8.380 nan 0.000 0.494 34 P HA 0.168 nan 4.420 nan 0.000 0.271 34 P C 0.755 178.217 177.300 0.269 0.000 1.218 34 P CA -0.208 63.018 63.100 0.210 0.000 0.780 34 P CB 1.089 32.884 31.700 0.157 0.000 0.901 35 I N -1.854 118.957 120.570 0.403 0.000 4.025 35 I HA 0.608 4.779 4.170 0.002 0.000 0.336 35 I C 0.234 176.386 176.117 0.059 0.000 1.390 35 I CA -0.418 60.968 61.300 0.144 0.000 1.099 35 I CB 0.341 38.385 38.000 0.074 0.000 1.049 35 I HN 0.186 nan 8.210 nan 0.000 0.394 36 A N 1.333 124.203 122.820 0.084 0.000 2.606 36 A HA 0.722 5.044 4.320 0.002 0.000 0.293 36 A C -2.351 175.281 177.584 0.080 0.000 1.082 36 A CA -0.963 51.100 52.037 0.044 0.000 0.685 36 A CB 0.673 19.664 19.000 -0.016 0.000 1.284 36 A HN -0.048 nan 8.150 nan 0.000 0.408 37 P HA 0.057 nan 4.420 nan 0.000 0.222 37 P C 0.000 177.337 177.300 0.061 0.000 1.147 37 P CA 1.182 64.314 63.100 0.055 0.000 0.790 37 P CB 0.035 31.757 31.700 0.038 0.000 0.780 38 I N -0.557 120.053 120.570 0.066 0.000 2.418 38 I HA 0.322 4.493 4.170 0.002 0.000 0.287 38 I C -0.300 175.895 176.117 0.129 0.000 1.008 38 I CA -0.616 60.727 61.300 0.072 0.000 1.104 38 I CB 1.619 39.642 38.000 0.039 0.000 1.264 38 I HN -0.089 nan 8.210 nan 0.000 0.438 39 H N 6.993 126.071 119.070 0.012 0.000 3.275 39 H HA 0.541 5.115 4.556 0.029 0.000 0.326 39 H C -1.567 173.745 175.328 -0.027 0.000 1.096 39 H CA -0.534 55.531 56.048 0.028 0.000 1.579 39 H CB 1.100 30.894 29.762 0.053 0.000 1.834 39 H HN 0.480 nan 8.280 nan 0.000 0.510 40 I N 5.544 126.221 120.570 0.179 0.000 2.530 40 I HA 0.265 4.436 4.170 0.002 0.000 0.297 40 I C -0.648 175.394 176.117 -0.125 0.000 1.011 40 I CA -0.815 60.449 61.300 -0.060 0.000 1.107 40 I CB 2.217 40.172 38.000 -0.075 0.000 1.285 40 I HN 0.377 nan 8.210 nan 0.000 0.436 41 L N 6.115 127.057 121.223 -0.469 0.000 2.307 41 L HA 0.596 4.937 4.340 0.002 0.000 0.284 41 L C -0.825 175.796 176.870 -0.416 0.000 1.023 41 L CA -0.908 53.602 54.840 -0.551 0.000 0.810 41 L CB 1.774 43.190 42.059 -1.073 0.000 1.231 41 L HN 0.251 nan 8.230 nan 0.000 0.423 42 V N 4.648 124.510 119.914 -0.088 0.000 2.448 42 V HA 0.522 4.644 4.120 0.002 0.000 0.295 42 V C -0.073 176.171 176.094 0.251 0.000 1.025 42 V CA -0.511 61.838 62.300 0.081 0.000 0.859 42 V CB 1.740 33.617 31.823 0.090 0.000 0.988 42 V HN 0.611 nan 8.190 nan 0.000 0.431 43 I N 2.902 123.655 120.570 0.305 0.000 2.689 43 I HA 0.755 4.927 4.170 0.002 0.000 0.299 43 I C -2.732 173.634 176.117 0.416 0.000 1.059 43 I CA -2.742 58.798 61.300 0.399 0.000 1.055 43 I CB 2.787 41.003 38.000 0.360 0.000 1.243 43 I HN 0.346 nan 8.210 nan 0.000 0.425 44 P HA 0.167 nan 4.420 nan 0.000 0.271 44 P C -0.365 177.230 177.300 0.493 0.000 1.218 44 P CA -0.235 63.146 63.100 0.468 0.000 0.780 44 P CB 1.266 33.276 31.700 0.518 0.000 0.901 45 K N 0.706 121.336 120.400 0.384 0.000 2.097 45 K HA -0.116 4.205 4.320 0.002 0.000 0.205 45 K C 1.206 177.982 176.600 0.294 0.000 1.050 45 K CA 1.047 57.507 56.287 0.288 0.000 0.938 45 K CB -0.044 32.572 32.500 0.194 0.000 0.718 45 K HN 0.625 nan 8.250 nan 0.000 0.442 46 Q N 0.903 120.847 119.800 0.239 0.000 2.392 46 Q HA -0.005 4.336 4.340 0.002 0.000 0.262 46 Q C -0.682 175.372 176.000 0.090 0.000 1.003 46 Q CA -0.138 55.753 55.803 0.146 0.000 0.888 46 Q CB 0.482 29.232 28.738 0.020 0.000 1.260 46 Q HN 0.123 nan 8.270 nan 0.000 0.435 47 H N 2.611 121.654 119.070 -0.045 0.000 2.782 47 H HA 0.417 4.976 4.556 0.005 0.000 0.285 47 H C -1.171 174.039 175.328 -0.197 0.000 1.093 47 H CA -0.231 55.672 56.048 -0.242 0.000 1.410 47 H CB 0.228 29.962 29.762 -0.047 0.000 1.439 47 H HN 0.576 nan 8.280 nan 0.000 0.469 48 I N 4.918 125.122 120.570 -0.609 0.000 2.466 48 I HA 0.262 4.433 4.170 0.002 0.000 0.289 48 I C 0.826 176.673 176.117 -0.450 0.000 1.026 48 I CA -0.632 60.476 61.300 -0.319 0.000 1.078 48 I CB 2.137 40.079 38.000 -0.096 0.000 1.249 48 I HN 0.744 nan 8.210 nan 0.000 0.429 49 A N 4.384 127.040 122.820 -0.275 0.000 1.930 49 A HA 0.069 4.390 4.320 0.002 0.000 0.217 49 A C 0.951 178.473 177.584 -0.104 0.000 1.175 49 A CA 1.605 53.529 52.037 -0.188 0.000 0.627 49 A CB -0.114 18.874 19.000 -0.020 0.000 0.815 49 A HN 0.811 nan 8.150 nan 0.000 0.443 50 S N -3.796 111.852 115.700 -0.087 0.000 2.655 50 S HA 0.395 4.866 4.470 0.002 0.000 0.266 50 S C 0.124 174.681 174.600 -0.072 0.000 1.149 50 S CA -0.018 58.130 58.200 -0.086 0.000 0.818 50 S CB 0.098 63.263 63.200 -0.058 0.000 1.130 50 S HN 0.414 nan 8.310 nan 0.000 0.476 51 L N 1.568 122.740 121.223 -0.085 0.000 2.191 51 L HA 0.136 4.477 4.340 0.002 0.000 0.212 51 L C 1.705 178.571 176.870 -0.007 0.000 1.103 51 L CA 1.706 56.522 54.840 -0.041 0.000 0.769 51 L CB -1.013 41.020 42.059 -0.042 0.000 0.908 51 L HN 0.741 nan 8.230 nan 0.000 0.438 52 N N -0.216 118.476 118.700 -0.013 0.000 2.573 52 N HA -0.100 4.641 4.740 0.002 0.000 0.187 52 N C 1.054 176.569 175.510 0.008 0.000 1.107 52 N CA 0.537 53.588 53.050 0.001 0.000 0.918 52 N CB -0.035 38.452 38.487 -0.001 0.000 0.966 52 N HN 0.409 nan 8.380 nan 0.000 0.448 53 E N 0.021 120.224 120.200 0.006 0.000 2.474 53 E HA 0.094 4.445 4.350 0.002 0.000 0.195 53 E C 0.292 176.912 176.600 0.032 0.000 1.039 53 E CA -0.235 56.174 56.400 0.014 0.000 0.881 53 E CB 0.510 30.211 29.700 0.002 0.000 0.970 53 E HN 0.182 nan 8.360 nan 0.000 0.486 54 I N 2.651 123.246 120.570 0.041 0.000 2.648 54 I HA -0.001 4.170 4.170 0.002 0.000 0.284 54 I C 1.146 177.294 176.117 0.052 0.000 1.153 54 I CA 0.373 61.711 61.300 0.063 0.000 1.426 54 I CB 0.072 38.115 38.000 0.073 0.000 1.381 54 I HN -0.088 nan 8.210 nan 0.000 0.571 55 T N 1.133 115.721 114.554 0.058 0.000 2.926 55 T HA 0.346 4.697 4.350 0.002 0.000 0.289 55 T C 0.772 175.501 174.700 0.049 0.000 1.054 55 T CA -0.744 61.383 62.100 0.045 0.000 1.015 55 T CB 1.895 70.787 68.868 0.039 0.000 1.167 55 T HN 0.632 nan 8.240 nan 0.000 0.526 56 E N -0.256 119.967 120.200 0.039 0.000 2.265 56 E HA -0.159 4.192 4.350 0.002 0.000 0.196 56 E C 1.266 177.891 176.600 0.042 0.000 0.996 56 E CA 1.089 57.511 56.400 0.037 0.000 0.832 56 E CB 0.108 29.825 29.700 0.028 0.000 0.756 56 E HN 0.661 nan 8.360 nan 0.000 0.491 57 E N 0.178 120.403 120.200 0.043 0.000 2.190 57 E HA -0.092 4.259 4.350 0.002 0.000 0.191 57 E C 1.166 177.804 176.600 0.062 0.000 0.978 57 E CA 0.981 57.407 56.400 0.043 0.000 0.839 57 E CB 0.093 29.812 29.700 0.032 0.000 0.787 57 E HN 0.316 nan 8.360 nan 0.000 0.473 58 N N 0.329 119.078 118.700 0.081 0.000 2.203 58 N HA -0.073 4.668 4.740 0.002 0.000 0.207 58 N C 1.054 176.664 175.510 0.167 0.000 1.130 58 N CA 0.355 53.484 53.050 0.132 0.000 0.861 58 N CB -0.187 38.381 38.487 0.135 0.000 1.005 58 N HN 0.290 nan 8.380 nan 0.000 0.507 59 E N 0.340 120.608 120.200 0.113 0.000 2.118 59 E HA -0.208 4.143 4.350 0.002 0.000 0.195 59 E C 1.712 178.370 176.600 0.096 0.000 0.992 59 E CA 1.398 57.855 56.400 0.096 0.000 0.804 59 E CB -0.392 29.348 29.700 0.066 0.000 0.741 59 E HN 0.302 nan 8.360 nan 0.000 0.458 60 A N 1.226 124.108 122.820 0.103 0.000 1.883 60 A HA -0.163 4.158 4.320 0.002 0.000 0.217 60 A C 2.055 179.716 177.584 0.128 0.000 1.186 60 A CA 1.451 53.544 52.037 0.094 0.000 0.624 60 A CB -0.963 18.090 19.000 0.088 0.000 0.822 60 A HN 0.458 nan 8.150 nan 0.000 0.444 61 F N 0.102 120.081 119.950 0.048 0.000 2.134 61 F HA -0.158 4.372 4.527 0.005 0.000 0.299 61 F C 1.822 177.668 175.800 0.077 0.000 1.097 61 F CA 1.650 59.687 58.000 0.062 0.000 1.264 61 F CB -0.314 38.724 39.000 0.063 0.000 1.001 61 F HN 0.194 nan 8.300 nan 0.000 0.479 62 I N 0.832 121.387 120.570 -0.025 0.000 2.286 62 I HA -0.103 4.068 4.170 0.002 0.000 0.248 62 I C 2.582 178.633 176.117 -0.110 0.000 1.115 62 I CA 1.653 62.902 61.300 -0.086 0.000 1.392 62 I CB -1.264 36.798 38.000 0.103 0.000 1.065 62 I HN 0.224 nan 8.210 nan 0.000 0.418 63 G N -0.158 108.612 108.800 -0.051 0.000 2.440 63 G HA2 -0.360 3.601 3.960 0.002 0.000 0.218 63 G HA3 -0.360 3.601 3.960 0.002 0.000 0.218 63 G C 1.809 176.671 174.900 -0.064 0.000 1.154 63 G CA 1.074 46.146 45.100 -0.046 0.000 0.767 63 G HN 0.388 nan 8.290 nan 0.000 0.552 64 K N -0.125 120.221 120.400 -0.089 0.000 2.057 64 K HA -0.035 4.286 4.320 0.002 0.000 0.207 64 K C 2.617 179.138 176.600 -0.132 0.000 1.049 64 K CA 1.213 57.468 56.287 -0.053 0.000 0.931 64 K CB -0.236 32.240 32.500 -0.039 0.000 0.714 64 K HN 0.189 nan 8.250 nan 0.000 0.440 65 V N 1.421 121.134 119.914 -0.334 0.000 2.287 65 V HA -0.254 3.867 4.120 0.002 0.000 0.248 65 V C 2.253 178.143 176.094 -0.341 0.000 1.053 65 V CA 1.544 63.645 62.300 -0.331 0.000 1.027 65 V CB -0.425 31.183 31.823 -0.358 0.000 0.646 65 V HN 0.344 nan 8.190 nan 0.000 0.447 66 L N -0.848 120.163 121.223 -0.353 0.000 2.093 66 L HA -0.155 4.186 4.340 0.002 0.000 0.208 66 L C 2.281 179.051 176.870 -0.167 0.000 1.085 66 L CA 1.903 56.515 54.840 -0.380 0.000 0.755 66 L CB -0.906 40.981 42.059 -0.286 0.000 0.904 66 L HN 0.481 nan 8.230 nan 0.000 0.435 67 Y N 0.599 120.783 120.300 -0.192 0.000 2.128 67 Y HA -0.280 4.270 4.550 0.001 0.000 0.284 67 Y C 2.382 178.188 175.900 -0.156 0.000 1.154 67 Y CA 2.034 60.051 58.100 -0.138 0.000 1.149 67 Y CB -0.289 38.108 38.460 -0.104 0.000 0.976 67 Y HN 0.176 nan 8.280 nan 0.000 0.505 68 K N -0.682 119.517 120.400 -0.335 0.000 2.097 68 K HA -0.117 4.204 4.320 0.002 0.000 0.206 68 K C 2.063 178.430 176.600 -0.389 0.000 1.049 68 K CA 1.379 57.406 56.287 -0.433 0.000 0.933 68 K CB -0.407 31.939 32.500 -0.258 0.000 0.717 68 K HN 0.205 nan 8.250 nan 0.000 0.442 69 V N 1.816 121.540 119.914 -0.317 0.000 2.324 69 V HA -0.306 3.815 4.120 0.002 0.000 0.250 69 V C 2.556 178.482 176.094 -0.280 0.000 1.060 69 V CA 2.345 64.473 62.300 -0.285 0.000 1.042 69 V CB -0.622 31.008 31.823 -0.323 0.000 0.650 69 V HN 0.482 nan 8.190 nan 0.000 0.450 70 S N -0.375 115.193 115.700 -0.221 0.000 2.383 70 S HA -0.098 4.373 4.470 0.002 0.000 0.227 70 S C 1.965 176.413 174.600 -0.253 0.000 1.026 70 S CA 1.334 59.465 58.200 -0.116 0.000 0.981 70 S CB -0.533 62.677 63.200 0.017 0.000 0.818 70 S HN 0.519 nan 8.310 nan 0.000 0.472 71 L N 0.522 121.507 121.223 -0.397 0.000 2.093 71 L HA 0.013 4.355 4.340 0.002 0.000 0.208 71 L C 2.589 179.229 176.870 -0.383 0.000 1.085 71 L CA 1.256 55.850 54.840 -0.409 0.000 0.755 71 L CB -0.551 41.176 42.059 -0.553 0.000 0.904 71 L HN 0.330 nan 8.230 nan 0.000 0.435 72 I N -0.365 119.950 120.570 -0.426 0.000 2.202 72 I HA -0.168 4.003 4.170 0.002 0.000 0.242 72 I C 2.657 178.518 176.117 -0.426 0.000 1.091 72 I CA 1.351 62.416 61.300 -0.391 0.000 1.368 72 I CB -0.831 36.958 38.000 -0.352 0.000 1.058 72 I HN 0.229 nan 8.210 nan 0.000 0.410 73 G N 1.938 110.353 108.800 -0.642 0.000 2.446 73 G HA2 -0.296 3.665 3.960 0.002 0.000 0.217 73 G HA3 -0.296 3.665 3.960 0.002 0.000 0.217 73 G C 1.649 176.086 174.900 -0.770 0.000 1.168 73 G CA 1.181 45.554 45.100 -1.212 0.000 0.771 73 G HN 0.511 nan 8.290 nan 0.000 0.551 74 K N 0.490 120.654 120.400 -0.394 0.000 2.288 74 K HA 0.075 4.396 4.320 0.002 0.000 0.201 74 K C 2.180 178.721 176.600 -0.098 0.000 1.048 74 K CA 1.383 57.623 56.287 -0.077 0.000 0.956 74 K CB -0.121 32.383 32.500 0.006 0.000 0.746 74 K HN 0.356 nan 8.250 nan 0.000 0.461 75 K N 0.972 121.276 120.400 -0.161 0.000 2.005 75 K HA -0.079 4.243 4.320 0.002 0.000 0.206 75 K C 1.712 178.248 176.600 -0.106 0.000 1.044 75 K CA 1.120 57.333 56.287 -0.122 0.000 0.942 75 K CB 0.162 32.577 32.500 -0.143 0.000 0.727 75 K HN 0.074 nan 8.250 nan 0.000 0.439 76 E N -0.081 120.032 120.200 -0.145 0.000 2.208 76 E HA -0.066 4.286 4.350 0.002 0.000 0.193 76 E C 0.420 176.978 176.600 -0.070 0.000 0.988 76 E CA 0.530 56.867 56.400 -0.106 0.000 0.828 76 E CB 0.124 29.749 29.700 -0.126 0.000 0.763 76 E HN 0.253 nan 8.360 nan 0.000 0.478 77 C N 2.510 121.765 119.300 -0.075 0.000 3.273 77 C HA 0.245 4.706 4.460 0.002 0.000 0.227 77 C C -1.464 173.571 174.990 0.075 0.000 1.409 77 C CA -1.114 57.915 59.018 0.018 0.000 1.516 77 C CB 0.536 28.321 27.740 0.075 0.000 1.853 77 C HN 0.194 nan 8.230 nan 0.000 0.472 78 P HA -0.090 nan 4.420 nan 0.000 0.225 78 P C 0.920 178.248 177.300 0.047 0.000 1.148 78 P CA 1.530 64.654 63.100 0.040 0.000 0.779 78 P CB 0.384 32.091 31.700 0.012 0.000 0.780 79 E N -0.172 120.055 120.200 0.045 0.000 2.463 79 E HA 0.342 4.693 4.350 0.002 0.000 0.193 79 E C 1.109 177.726 176.600 0.029 0.000 1.041 79 E CA 0.100 56.517 56.400 0.028 0.000 0.879 79 E CB 0.247 29.957 29.700 0.017 0.000 0.997 79 E HN 0.231 nan 8.360 nan 0.000 0.478 80 G N 1.129 109.973 108.800 0.075 0.000 2.375 80 G HA2 0.110 4.071 3.960 0.002 0.000 0.663 80 G HA3 0.110 4.071 3.960 0.002 0.000 0.663 80 G C -1.406 173.572 174.900 0.129 0.000 1.391 80 G CA -0.656 44.463 45.100 0.031 0.000 0.949 80 G HN 0.115 nan 8.290 nan 0.000 0.646 81 Y N -1.734 118.550 120.300 -0.026 0.000 2.624 81 Y HA 0.883 5.429 4.550 -0.006 0.000 0.334 81 Y C -0.605 175.289 175.900 -0.010 0.000 1.155 81 Y CA -1.504 56.586 58.100 -0.017 0.000 1.046 81 Y CB 1.362 39.810 38.460 -0.019 0.000 1.316 81 Y HN 0.819 nan 8.280 nan 0.000 0.457 82 R N 1.879 122.445 120.500 0.110 0.000 2.562 82 R HA 0.826 5.167 4.340 0.002 0.000 0.298 82 R C -2.030 174.376 176.300 0.177 0.000 0.961 82 R CA -0.861 55.276 56.100 0.062 0.000 0.881 82 R CB 1.896 32.238 30.300 0.071 0.000 1.159 82 R HN 0.731 nan 8.270 nan 0.000 0.450 83 V N 4.841 124.854 119.914 0.166 0.000 2.459 83 V HA 0.478 4.599 4.120 0.002 0.000 0.295 83 V C -0.546 175.677 176.094 0.215 0.000 1.029 83 V CA -0.684 61.756 62.300 0.233 0.000 0.874 83 V CB 1.744 33.708 31.823 0.235 0.000 0.985 83 V HN 0.522 nan 8.190 nan 0.000 0.438 84 V N 4.481 124.548 119.914 0.256 0.000 2.709 84 V HA 0.537 4.658 4.120 0.002 0.000 0.308 84 V C -0.358 175.881 176.094 0.242 0.000 1.062 84 V CA -0.680 61.734 62.300 0.190 0.000 0.901 84 V CB 2.042 33.898 31.823 0.055 0.000 1.003 84 V HN 0.929 nan 8.190 nan 0.000 0.425 85 N N 3.108 121.878 118.700 0.117 0.000 2.295 85 N HA 0.393 5.134 4.740 0.002 0.000 0.293 85 N C -1.580 173.905 175.510 -0.042 0.000 1.040 85 N CA -0.543 52.487 53.050 -0.034 0.000 0.840 85 N CB 1.895 40.263 38.487 -0.199 0.000 1.468 85 N HN 0.655 nan 8.380 nan 0.000 0.478 86 N N 2.818 121.472 118.700 -0.076 0.000 2.408 86 N HA 0.426 5.167 4.740 0.002 0.000 0.280 86 N C -0.991 174.471 175.510 -0.080 0.000 1.002 86 N CA -0.246 52.776 53.050 -0.048 0.000 0.907 86 N CB 1.611 40.106 38.487 0.013 0.000 1.161 86 N HN 0.465 nan 8.380 nan 0.000 0.488 87 I N 1.458 121.998 120.570 -0.049 0.000 2.411 87 I HA 0.439 4.610 4.170 0.002 0.000 0.284 87 I C 0.942 177.047 176.117 -0.020 0.000 1.012 87 I CA -0.140 61.135 61.300 -0.043 0.000 1.119 87 I CB 1.117 39.095 38.000 -0.037 0.000 1.261 87 I HN 0.693 nan 8.210 nan 0.000 0.448 88 G N 3.781 112.574 108.800 -0.012 0.000 2.693 88 G HA2 -0.081 3.880 3.960 0.002 0.000 0.226 88 G HA3 -0.081 3.880 3.960 0.002 0.000 0.226 88 G C 0.585 175.486 174.900 0.002 0.000 1.354 88 G CA 0.454 45.553 45.100 -0.002 0.000 0.873 88 G HN 0.798 nan 8.290 nan 0.000 0.562 89 E N -1.176 119.026 120.200 0.002 0.000 2.031 89 E HA -0.121 4.230 4.350 0.002 0.000 0.193 89 E C 2.185 178.785 176.600 -0.000 0.000 0.994 89 E CA 2.242 58.644 56.400 0.003 0.000 0.800 89 E CB -0.672 29.029 29.700 0.002 0.000 0.752 89 E HN 0.668 nan 8.360 nan 0.000 0.447 90 D N -0.284 120.113 120.400 -0.005 0.000 2.178 90 D HA 0.063 4.704 4.640 0.002 0.000 0.202 90 D C 1.970 178.262 176.300 -0.013 0.000 0.974 90 D CA 1.385 55.379 54.000 -0.010 0.000 0.841 90 D CB -0.190 40.603 40.800 -0.012 0.000 0.953 90 D HN 0.474 nan 8.370 nan 0.000 0.478 91 A N -0.491 122.323 122.820 -0.011 0.000 2.208 91 A HA 0.388 4.709 4.320 0.002 0.000 0.209 91 A C 1.745 179.329 177.584 -0.000 0.000 1.161 91 A CA 1.071 53.100 52.037 -0.013 0.000 0.782 91 A CB -0.179 18.812 19.000 -0.014 0.000 0.816 91 A HN 0.237 nan 8.150 nan 0.000 0.477 92 G N -0.794 108.011 108.800 0.009 0.000 2.137 92 G HA2 -0.288 3.673 3.960 0.002 0.000 0.237 92 G HA3 -0.288 3.673 3.960 0.002 0.000 0.237 92 G C 0.101 175.033 174.900 0.052 0.000 1.002 92 G CA 0.328 45.443 45.100 0.025 0.000 0.702 92 G HN 0.809 nan 8.290 nan 0.000 0.515 93 Q N 0.640 120.468 119.800 0.048 0.000 2.247 93 Q HA 0.359 4.700 4.340 0.002 0.000 0.288 93 Q C 1.782 177.828 176.000 0.076 0.000 1.079 93 Q CA 1.031 56.880 55.803 0.077 0.000 0.932 93 Q CB 0.402 29.161 28.738 0.035 0.000 1.133 93 Q HN 0.622 nan 8.270 nan 0.000 0.377 94 T N -0.236 114.382 114.554 0.107 0.000 3.031 94 T HA 0.105 4.457 4.350 0.002 0.000 0.236 94 T C 0.630 175.330 174.700 -0.000 0.000 1.005 94 T CA 0.116 62.240 62.100 0.040 0.000 1.230 94 T CB -0.070 68.814 68.868 0.026 0.000 0.913 94 T HN 0.333 nan 8.240 nan 0.000 0.419 95 V N 3.422 123.305 119.914 -0.053 0.000 2.488 95 V HA 0.300 4.421 4.120 0.002 0.000 0.277 95 V C 0.303 176.417 176.094 0.033 0.000 1.046 95 V CA -0.730 61.453 62.300 -0.194 0.000 0.986 95 V CB 0.931 32.255 31.823 -0.831 0.000 0.989 95 V HN 0.370 nan 8.190 nan 0.000 0.475 96 K N 4.417 124.841 120.400 0.039 0.000 3.006 96 K HA 0.242 4.563 4.320 0.002 0.000 0.262 96 K C -0.266 176.398 176.600 0.107 0.000 1.289 96 K CA 0.153 56.492 56.287 0.086 0.000 1.245 96 K CB -0.594 31.957 32.500 0.085 0.000 1.614 96 K HN 0.882 nan 8.250 nan 0.000 0.322 97 H N -0.424 118.663 119.070 0.029 0.000 3.096 97 H HA 0.294 4.850 4.556 -0.001 0.000 0.335 97 H C -0.658 174.806 175.328 0.227 0.000 0.990 97 H CA -0.619 55.423 56.048 -0.010 0.000 1.393 97 H CB 0.954 30.800 29.762 0.139 0.000 1.742 97 H HN 0.259 nan 8.280 nan 0.000 0.501 98 I N 6.495 127.151 120.570 0.143 0.000 2.826 98 I HA -0.038 4.133 4.170 0.002 0.000 0.295 98 I C -0.588 175.685 176.117 0.260 0.000 1.213 98 I CA 0.661 61.990 61.300 0.049 0.000 1.436 98 I CB -0.160 37.784 38.000 -0.094 0.000 1.348 98 I HN 0.712 nan 8.210 nan 0.000 0.570 99 H N 6.035 125.090 119.070 -0.025 0.000 2.966 99 H HA 0.305 4.862 4.556 0.001 0.000 0.347 99 H C -1.748 173.449 175.328 -0.219 0.000 1.048 99 H CA -0.945 55.105 56.048 0.004 0.000 1.295 99 H CB 0.314 30.172 29.762 0.159 0.000 1.744 99 H HN 0.321 nan 8.280 nan 0.000 0.513 100 F N 2.712 122.702 119.950 0.066 0.000 2.410 100 F HA 0.236 4.755 4.527 -0.013 0.000 0.349 100 F C 1.100 176.909 175.800 0.016 0.000 1.117 100 F CA -0.505 57.524 58.000 0.050 0.000 1.104 100 F CB 0.925 39.955 39.000 0.050 0.000 1.122 100 F HN 0.427 nan 8.300 nan 0.000 0.483 101 H N 4.777 124.002 119.070 0.257 0.000 2.646 101 H HA 0.367 4.954 4.556 0.053 0.000 0.325 101 H C -0.222 175.208 175.328 0.170 0.000 1.075 101 H CA -0.039 56.140 56.048 0.218 0.000 1.421 101 H CB 1.360 31.236 29.762 0.191 0.000 1.461 101 H HN 0.468 nan 8.280 nan 0.000 0.525 102 I N 5.341 126.047 120.570 0.227 0.000 2.330 102 I HA 0.182 4.353 4.170 0.002 0.000 0.289 102 I C -0.381 175.805 176.117 0.115 0.000 1.001 102 I CA -0.307 61.083 61.300 0.149 0.000 1.193 102 I CB 1.058 39.061 38.000 0.005 0.000 1.345 102 I HN 0.228 nan 8.210 nan 0.000 0.461 103 L N 6.181 127.464 121.223 0.100 0.000 2.365 103 L HA 0.928 5.269 4.340 0.002 0.000 0.273 103 L C 0.325 177.241 176.870 0.076 0.000 1.000 103 L CA -0.206 54.642 54.840 0.012 0.000 0.819 103 L CB 1.972 43.983 42.059 -0.080 0.000 1.284 103 L HN 0.775 nan 8.230 nan 0.000 0.418 104 G N -0.145 108.688 108.800 0.055 0.000 2.428 104 G HA2 0.481 4.442 3.960 0.002 0.000 0.305 104 G HA3 0.481 4.442 3.960 0.002 0.000 0.305 104 G C 0.128 175.056 174.900 0.047 0.000 1.260 104 G CA 0.247 45.388 45.100 0.068 0.000 0.853 104 G HN 0.908 nan 8.290 nan 0.000 0.480 105 G N -0.873 107.953 108.800 0.043 0.000 2.175 105 G HA2 0.040 4.001 3.960 0.002 0.000 0.244 105 G HA3 0.040 4.001 3.960 0.002 0.000 0.244 105 G C 0.228 175.144 174.900 0.027 0.000 0.982 105 G CA 1.692 46.811 45.100 0.032 0.000 0.641 105 G HN 1.675 nan 8.290 nan 0.000 0.527 106 K N -2.290 118.126 120.400 0.027 0.000 2.578 106 K HA 0.766 5.087 4.320 0.002 0.000 0.287 106 K C -0.376 176.236 176.600 0.020 0.000 1.010 106 K CA -0.361 55.939 56.287 0.022 0.000 0.889 106 K CB 0.496 33.010 32.500 0.023 0.000 1.514 106 K HN 0.809 nan 8.250 nan 0.000 0.424 107 K N 2.025 122.435 120.400 0.016 0.000 2.351 107 K HA 0.249 4.570 4.320 0.002 0.000 0.287 107 K C -0.076 176.540 176.600 0.027 0.000 1.068 107 K CA -0.074 56.222 56.287 0.014 0.000 0.998 107 K CB -0.918 31.588 32.500 0.010 0.000 0.968 107 K HN 0.453 nan 8.250 nan 0.000 0.464 108 L N 2.233 123.476 121.223 0.033 0.000 2.380 108 L HA 0.410 4.751 4.340 0.002 0.000 0.273 108 L C 1.258 178.182 176.870 0.090 0.000 1.138 108 L CA -0.693 54.180 54.840 0.055 0.000 0.832 108 L CB 1.313 43.409 42.059 0.061 0.000 1.124 108 L HN 0.843 nan 8.230 nan 0.000 0.454 109 A N 4.213 127.087 122.820 0.089 0.000 2.466 109 A HA 0.025 4.346 4.320 0.002 0.000 0.238 109 A C -0.538 177.186 177.584 0.232 0.000 1.074 109 A CA -0.087 52.020 52.037 0.116 0.000 0.774 109 A CB 0.243 19.279 19.000 0.061 0.000 1.015 109 A HN 0.894 nan 8.150 nan 0.000 0.498 110 W N 2.545 123.833 121.300 -0.020 0.000 2.492 110 W HA 0.325 4.951 4.660 -0.057 0.000 0.287 110 W C -1.742 174.766 176.519 -0.017 0.000 1.008 110 W CA -0.573 56.759 57.345 -0.021 0.000 1.557 110 W CB 1.133 30.580 29.460 -0.021 0.000 1.419 110 W HN 0.727 nan 8.180 nan 0.000 0.408 111 D N 3.540 123.822 120.400 -0.197 0.000 2.350 111 D HA 0.262 4.903 4.640 0.002 0.000 0.238 111 D C 0.103 176.238 176.300 -0.275 0.000 0.989 111 D CA -0.424 53.479 54.000 -0.161 0.000 0.921 111 D CB 1.709 42.452 40.800 -0.096 0.000 1.297 111 D HN -0.015 nan 8.370 nan 0.000 0.490 112 K N 0.938 121.232 120.400 -0.178 0.000 2.485 112 K HA 0.160 4.481 4.320 0.002 0.000 0.277 112 K C 0.328 176.826 176.600 -0.169 0.000 0.990 112 K CA 0.064 56.249 56.287 -0.170 0.000 0.994 112 K CB 0.445 32.888 32.500 -0.096 0.000 0.906 112 K HN 0.369 nan 8.250 nan 0.000 0.488 113 L N 0.000 121.117 121.223 -0.177 0.000 2.949 113 L HA 0.000 4.341 4.340 0.002 0.000 0.249 113 L CA 0.000 54.751 54.840 -0.149 0.000 0.813 113 L CB 0.000 41.956 42.059 -0.171 0.000 0.961 113 L HN 0.000 nan 8.230 nan 0.000 0.502