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 1i3q_1_K DATA FIRST_RESID 1 DATA SEQUENCE MNAPDRFELF LLGEGESKLK IDPDTKAPNA VVITFEKEDH TLGNLIRAEL DATA SEQUENCE LNDRKVLFAA YKVEHPFFAR FKLRIQTTEG YDPKDALKNA CNSIINKLGA DATA SEQUENCE LKTNFETEWN LQTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 N N 2.483 121.153 118.700 -0.050 0.000 2.389 2 N HA 0.479 5.219 4.740 -0.000 0.000 0.237 2 N C -0.692 174.761 175.510 -0.094 0.000 1.148 2 N CA 0.526 53.540 53.050 -0.060 0.000 0.854 2 N CB 0.957 39.415 38.487 -0.048 0.000 1.115 2 N HN 0.501 nan 8.380 nan 0.000 0.492 3 A N 1.591 124.352 122.820 -0.099 0.000 2.292 3 A HA 0.546 4.866 4.320 -0.000 0.000 0.319 3 A C -1.816 175.686 177.584 -0.137 0.000 1.206 3 A CA -1.080 50.878 52.037 -0.132 0.000 0.835 3 A CB 0.793 19.724 19.000 -0.115 0.000 1.164 3 A HN 0.083 nan 8.150 nan 0.000 0.505 4 P HA 0.217 nan 4.420 nan 0.000 0.274 4 P C -0.893 176.254 177.300 -0.254 0.000 1.256 4 P CA -0.439 62.552 63.100 -0.183 0.000 0.795 4 P CB 0.599 32.206 31.700 -0.154 0.000 1.038 5 D N 1.431 121.587 120.400 -0.407 0.000 2.390 5 D HA 0.012 4.652 4.640 -0.000 0.000 0.249 5 D C 1.586 177.504 176.300 -0.637 0.000 1.144 5 D CA -0.211 53.399 54.000 -0.649 0.000 0.880 5 D CB 0.989 40.988 40.800 -1.334 0.000 1.182 5 D HN 0.205 nan 8.370 nan 0.000 0.451 6 R N 2.208 122.489 120.500 -0.366 0.000 2.133 6 R HA -0.184 4.156 4.340 -0.000 0.000 0.247 6 R C 1.991 178.174 176.300 -0.195 0.000 1.151 6 R CA 1.097 57.101 56.100 -0.161 0.000 0.971 6 R CB -0.696 29.617 30.300 0.022 0.000 0.866 6 R HN 0.593 nan 8.270 nan 0.000 0.447 7 F N 0.613 120.461 119.950 -0.170 0.000 2.664 7 F HA 0.024 4.551 4.527 -0.000 0.000 0.297 7 F C 1.190 176.532 175.800 -0.763 0.000 1.164 7 F CA 0.342 57.960 58.000 -0.637 0.000 1.472 7 F CB -0.713 38.064 39.000 -0.372 0.000 1.108 7 F HN -0.026 nan 8.300 nan 0.000 0.596 8 E N 0.674 120.601 120.200 -0.455 0.000 2.511 8 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 8 E C 1.944 178.450 176.600 -0.157 0.000 1.066 8 E CA 0.197 56.453 56.400 -0.240 0.000 0.871 8 E CB -0.119 29.433 29.700 -0.247 0.000 0.863 8 E HN 0.555 nan 8.360 nan 0.000 0.520 9 L N -0.363 120.759 121.223 -0.170 0.000 2.131 9 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 9 L C 1.930 178.878 176.870 0.131 0.000 1.087 9 L CA 0.958 55.827 54.840 0.049 0.000 0.767 9 L CB -0.167 42.008 42.059 0.193 0.000 0.917 9 L HN 0.246 nan 8.230 nan 0.000 0.441 10 F N -2.972 117.046 119.950 0.114 0.000 2.680 10 F HA 0.345 4.872 4.527 -0.000 0.000 0.290 10 F C 0.567 176.426 175.800 0.098 0.000 1.114 10 F CA -0.749 57.312 58.000 0.102 0.000 1.333 10 F CB -0.225 38.829 39.000 0.089 0.000 1.091 10 F HN -0.274 nan 8.300 nan 0.000 0.606 11 L N 3.271 124.340 121.223 -0.257 0.000 2.319 11 L HA 0.329 4.669 4.340 -0.000 0.000 0.280 11 L C -0.356 176.503 176.870 -0.018 0.000 1.099 11 L CA -0.707 54.091 54.840 -0.070 0.000 0.828 11 L CB 0.727 42.700 42.059 -0.144 0.000 1.150 11 L HN 0.080 nan 8.230 nan 0.000 0.442 12 L N 3.319 124.550 121.223 0.013 0.000 2.456 12 L HA 0.394 4.734 4.340 -0.000 0.000 0.272 12 L C 1.235 178.103 176.870 -0.002 0.000 1.189 12 L CA 0.434 55.277 54.840 0.005 0.000 0.846 12 L CB -0.059 42.001 42.059 0.002 0.000 1.111 12 L HN 0.703 nan 8.230 nan 0.000 0.475 13 G N 1.352 110.149 108.800 -0.005 0.000 2.735 13 G HA2 0.208 4.168 3.960 -0.000 0.000 0.192 13 G HA3 0.208 4.168 3.960 -0.000 0.000 0.192 13 G C -0.506 174.386 174.900 -0.013 0.000 1.547 13 G CA -0.465 44.633 45.100 -0.003 0.000 1.080 13 G HN 0.614 nan 8.290 nan 0.000 0.569 14 E N -0.447 119.743 120.200 -0.017 0.000 2.200 14 E HA 0.435 4.785 4.350 -0.000 0.000 0.283 14 E C 0.758 177.342 176.600 -0.026 0.000 1.015 14 E CA 0.476 56.864 56.400 -0.020 0.000 0.819 14 E CB 1.013 30.702 29.700 -0.018 0.000 1.081 14 E HN 0.826 nan 8.360 nan 0.000 0.397 15 G N 3.484 112.268 108.800 -0.026 0.000 2.184 15 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 15 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 15 G C 0.038 174.917 174.900 -0.034 0.000 0.975 15 G CA 0.224 45.307 45.100 -0.029 0.000 0.642 15 G HN 0.552 nan 8.290 nan 0.000 0.536 16 E N 0.562 120.742 120.200 -0.034 0.000 2.266 16 E HA 0.594 4.944 4.350 -0.000 0.000 0.277 16 E C -0.260 176.316 176.600 -0.041 0.000 1.018 16 E CA -0.096 56.281 56.400 -0.039 0.000 0.840 16 E CB 1.194 30.873 29.700 -0.035 0.000 1.082 16 E HN 0.207 nan 8.360 nan 0.000 0.395 17 S N 2.242 117.910 115.700 -0.054 0.000 2.513 17 S HA 0.186 4.656 4.470 -0.000 0.000 0.299 17 S C 0.668 175.215 174.600 -0.089 0.000 1.087 17 S CA -0.955 57.206 58.200 -0.065 0.000 1.012 17 S CB 1.670 64.826 63.200 -0.073 0.000 1.044 17 S HN 0.387 nan 8.310 nan 0.000 0.485 18 K N 0.833 121.178 120.400 -0.093 0.000 2.127 18 K HA -0.011 4.309 4.320 -0.000 0.000 0.208 18 K C 0.247 176.692 176.600 -0.259 0.000 1.047 18 K CA 1.406 57.616 56.287 -0.129 0.000 0.927 18 K CB -0.373 32.060 32.500 -0.111 0.000 0.716 18 K HN 0.545 nan 8.250 nan 0.000 0.450 19 L N 0.161 121.225 121.223 -0.266 0.000 2.381 19 L HA 0.400 4.740 4.340 -0.000 0.000 0.268 19 L C -0.615 176.125 176.870 -0.217 0.000 0.997 19 L CA -0.785 53.838 54.840 -0.361 0.000 0.818 19 L CB 2.296 44.095 42.059 -0.433 0.000 1.310 19 L HN -0.261 nan 8.230 nan 0.000 0.416 20 K N 3.277 123.560 120.400 -0.195 0.000 2.578 20 K HA 0.598 4.918 4.320 -0.000 0.000 0.250 20 K C -1.330 175.220 176.600 -0.084 0.000 0.955 20 K CA -0.286 55.936 56.287 -0.109 0.000 0.825 20 K CB 2.259 34.714 32.500 -0.074 0.000 1.151 20 K HN 0.451 nan 8.250 nan 0.000 0.432 21 I N 3.779 124.311 120.570 -0.063 0.000 2.359 21 I HA 0.218 4.388 4.170 -0.000 0.000 0.284 21 I C -0.681 175.427 176.117 -0.014 0.000 1.018 21 I CA -0.661 60.618 61.300 -0.035 0.000 1.173 21 I CB 1.100 39.078 38.000 -0.038 0.000 1.326 21 I HN 0.431 nan 8.210 nan 0.000 0.462 22 D N 8.505 128.907 120.400 0.002 0.000 2.192 22 D HA 0.340 4.980 4.640 -0.000 0.000 0.246 22 D C -2.447 173.864 176.300 0.017 0.000 1.042 22 D CA -1.332 52.673 54.000 0.008 0.000 0.847 22 D CB 1.886 42.694 40.800 0.013 0.000 1.186 22 D HN 0.238 nan 8.370 nan 0.000 0.461 23 P HA 0.060 nan 4.420 nan 0.000 0.276 23 P C -0.237 177.075 177.300 0.020 0.000 1.235 23 P CA -0.270 62.840 63.100 0.016 0.000 0.772 23 P CB 1.394 33.100 31.700 0.010 0.000 0.871 24 D N 2.011 122.427 120.400 0.026 0.000 2.372 24 D HA 0.055 4.695 4.640 -0.000 0.000 0.243 24 D C 0.845 177.153 176.300 0.013 0.000 1.121 24 D CA 0.265 54.280 54.000 0.025 0.000 0.898 24 D CB 1.182 42.003 40.800 0.035 0.000 1.202 24 D HN 0.303 nan 8.370 nan 0.000 0.428 25 T N 1.962 116.521 114.554 0.007 0.000 3.046 25 T HA 0.005 4.355 4.350 -0.000 0.000 0.242 25 T C 1.754 176.450 174.700 -0.006 0.000 1.018 25 T CA -0.067 62.034 62.100 0.001 0.000 1.131 25 T CB 0.288 69.157 68.868 0.001 0.000 0.904 25 T HN 0.262 nan 8.240 nan 0.000 0.459 26 K N 2.379 122.771 120.400 -0.013 0.000 2.020 26 K HA 0.116 4.436 4.320 -0.000 0.000 0.212 26 K C 1.207 177.788 176.600 -0.031 0.000 1.050 26 K CA 1.283 57.554 56.287 -0.027 0.000 0.929 26 K CB -0.596 31.878 32.500 -0.043 0.000 0.714 26 K HN 0.510 nan 8.250 nan 0.000 0.443 27 A N 1.825 124.626 122.820 -0.032 0.000 2.354 27 A HA 0.523 4.843 4.320 -0.000 0.000 0.321 27 A C -2.513 175.067 177.584 -0.006 0.000 1.125 27 A CA -1.556 50.464 52.037 -0.028 0.000 0.799 27 A CB 1.273 20.242 19.000 -0.052 0.000 1.293 27 A HN -0.034 nan 8.150 nan 0.000 0.452 28 P HA 0.228 nan 4.420 nan 0.000 0.288 28 P C -0.531 176.780 177.300 0.018 0.000 1.267 28 P CA -0.206 62.900 63.100 0.010 0.000 0.815 28 P CB 0.866 32.572 31.700 0.010 0.000 0.989 29 N N -0.959 117.753 118.700 0.020 0.000 2.747 29 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 29 N C -0.493 175.032 175.510 0.025 0.000 1.107 29 N CA 1.182 54.244 53.050 0.020 0.000 0.707 29 N CB -1.312 37.191 38.487 0.025 0.000 1.054 29 N HN 0.698 nan 8.380 nan 0.000 0.555 30 A N -0.501 122.338 122.820 0.032 0.000 2.374 30 A HA 0.846 5.166 4.320 -0.000 0.000 0.317 30 A C -0.096 177.517 177.584 0.049 0.000 1.094 30 A CA -0.392 51.678 52.037 0.055 0.000 0.765 30 A CB 2.342 21.378 19.000 0.059 0.000 1.268 30 A HN 0.012 nan 8.150 nan 0.000 0.438 31 V N 0.781 120.736 119.914 0.068 0.000 3.114 31 V HA 0.563 4.683 4.120 -0.000 0.000 0.308 31 V C -1.032 175.117 176.094 0.093 0.000 1.168 31 V CA -0.472 61.864 62.300 0.061 0.000 1.015 31 V CB 2.437 34.283 31.823 0.038 0.000 1.050 31 V HN 0.763 nan 8.190 nan 0.000 0.433 32 V N 4.471 124.435 119.914 0.085 0.000 2.380 32 V HA 0.516 4.636 4.120 -0.000 0.000 0.286 32 V C -0.352 175.802 176.094 0.100 0.000 1.015 32 V CA -0.311 62.056 62.300 0.112 0.000 0.834 32 V CB 1.320 33.203 31.823 0.099 0.000 1.009 32 V HN 0.625 nan 8.190 nan 0.000 0.428 33 I N 3.256 123.916 120.570 0.151 0.000 2.428 33 I HA 0.445 4.615 4.170 -0.000 0.000 0.296 33 I C 0.317 176.538 176.117 0.172 0.000 0.985 33 I CA -0.068 61.305 61.300 0.121 0.000 1.260 33 I CB 1.808 39.912 38.000 0.174 0.000 1.389 33 I HN 0.460 nan 8.210 nan 0.000 0.484 34 T N 6.015 120.583 114.554 0.024 0.000 2.788 34 T HA 0.450 4.800 4.350 -0.000 0.000 0.296 34 T C -0.506 174.138 174.700 -0.094 0.000 1.009 34 T CA -0.327 61.790 62.100 0.028 0.000 0.949 34 T CB 0.175 69.039 68.868 -0.007 0.000 0.946 34 T HN 0.081 nan 8.240 nan 0.000 0.453 35 F N 2.839 122.485 119.950 -0.507 0.000 2.411 35 F HA 0.378 4.905 4.527 -0.000 0.000 0.355 35 F C 1.041 176.636 175.800 -0.342 0.000 1.117 35 F CA -1.097 56.575 58.000 -0.546 0.000 1.139 35 F CB 0.725 39.061 39.000 -1.106 0.000 1.120 35 F HN 0.348 nan 8.300 nan 0.000 0.493 36 E N 2.960 123.132 120.200 -0.046 0.000 2.283 36 E HA 0.207 4.557 4.350 -0.000 0.000 0.271 36 E C 0.052 176.692 176.600 0.066 0.000 1.031 36 E CA -0.588 55.817 56.400 0.008 0.000 0.868 36 E CB 0.929 30.619 29.700 -0.016 0.000 1.094 36 E HN 0.313 nan 8.360 nan 0.000 0.401 37 K N 1.388 121.848 120.400 0.099 0.000 3.278 37 K HA -0.192 4.128 4.320 -0.000 0.000 0.270 37 K C -0.489 176.228 176.600 0.194 0.000 0.955 37 K CA 0.919 57.291 56.287 0.141 0.000 0.723 37 K CB -1.206 31.366 32.500 0.120 0.000 1.382 37 K HN 0.458 nan 8.250 nan 0.000 0.461 38 E N 0.328 120.671 120.200 0.237 0.000 2.352 38 E HA 0.243 4.593 4.350 -0.000 0.000 0.280 38 E C 0.008 176.847 176.600 0.399 0.000 0.930 38 E CA -0.588 56.007 56.400 0.325 0.000 0.765 38 E CB 1.946 31.903 29.700 0.428 0.000 1.219 38 E HN 0.254 nan 8.360 nan 0.000 0.434 39 D N -0.200 120.333 120.400 0.223 0.000 2.535 39 D HA 0.178 4.818 4.640 -0.000 0.000 0.240 39 D C 1.082 177.244 176.300 -0.231 0.000 1.200 39 D CA -0.116 53.895 54.000 0.017 0.000 1.088 39 D CB 0.008 40.804 40.800 -0.007 0.000 1.197 39 D HN 0.318 nan 8.370 nan 0.000 0.620 40 H N -0.799 118.212 119.070 -0.098 0.000 2.456 40 H HA -0.037 4.519 4.556 -0.000 0.000 0.296 40 H C 1.681 176.832 175.328 -0.295 0.000 1.079 40 H CA 1.727 57.643 56.048 -0.220 0.000 1.322 40 H CB -0.485 29.252 29.762 -0.042 0.000 1.388 40 H HN 0.394 nan 8.280 nan 0.000 0.538 41 T N 1.466 115.992 114.554 -0.047 0.000 2.597 41 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 41 T C 2.244 176.859 174.700 -0.141 0.000 1.053 41 T CA 1.477 63.538 62.100 -0.065 0.000 1.165 41 T CB -0.420 68.439 68.868 -0.014 0.000 0.863 41 T HN 0.086 nan 8.240 nan 0.000 0.427 42 L N 0.477 121.619 121.223 -0.134 0.000 2.131 42 L HA 0.232 4.572 4.340 -0.000 0.000 0.206 42 L C 2.619 179.249 176.870 -0.399 0.000 1.087 42 L CA 1.397 56.160 54.840 -0.128 0.000 0.767 42 L CB -1.118 40.996 42.059 0.093 0.000 0.917 42 L HN 0.348 nan 8.230 nan 0.000 0.441 43 G N -0.525 107.731 108.800 -0.906 0.000 2.511 43 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.216 43 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.216 43 G C 1.459 175.438 174.900 -1.535 0.000 1.218 43 G CA 1.013 45.046 45.100 -1.777 0.000 0.788 43 G HN 0.442 nan 8.290 nan 0.000 0.560 44 N N 0.008 117.913 118.700 -1.325 0.000 2.364 44 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 44 N C 2.018 177.314 175.510 -0.357 0.000 1.022 44 N CA 0.875 53.519 53.050 -0.677 0.000 0.883 44 N CB -0.207 38.137 38.487 -0.238 0.000 0.965 44 N HN 0.268 nan 8.380 nan 0.000 0.438 45 L N 0.221 121.247 121.223 -0.328 0.000 2.044 45 L HA 0.145 4.485 4.340 -0.000 0.000 0.205 45 L C 1.878 178.654 176.870 -0.157 0.000 1.075 45 L CA 1.427 56.156 54.840 -0.186 0.000 0.747 45 L CB -0.436 41.538 42.059 -0.142 0.000 0.903 45 L HN 0.205 nan 8.230 nan 0.000 0.435 46 I N -0.790 119.665 120.570 -0.192 0.000 2.439 46 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 46 I C 2.576 178.627 176.117 -0.109 0.000 1.139 46 I CA 0.600 61.832 61.300 -0.114 0.000 1.438 46 I CB -0.462 37.488 38.000 -0.082 0.000 1.085 46 I HN 0.300 nan 8.210 nan 0.000 0.427 47 R N 1.662 122.062 120.500 -0.167 0.000 2.115 47 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 47 R C 2.196 178.448 176.300 -0.080 0.000 1.111 47 R CA 1.585 57.621 56.100 -0.106 0.000 0.976 47 R CB -0.258 30.003 30.300 -0.065 0.000 0.870 47 R HN 0.347 nan 8.270 nan 0.000 0.445 48 A N 1.347 124.116 122.820 -0.085 0.000 1.835 48 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 48 A C 2.056 179.616 177.584 -0.040 0.000 1.199 48 A CA 1.366 53.368 52.037 -0.057 0.000 0.615 48 A CB -0.594 18.369 19.000 -0.061 0.000 0.838 48 A HN 0.262 nan 8.150 nan 0.000 0.444 49 E N -0.083 120.095 120.200 -0.038 0.000 2.049 49 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 49 E C 1.997 178.594 176.600 -0.005 0.000 1.007 49 E CA 1.230 57.621 56.400 -0.015 0.000 0.809 49 E CB -0.571 29.124 29.700 -0.008 0.000 0.749 49 E HN 0.573 nan 8.360 nan 0.000 0.450 50 L N 0.074 121.289 121.223 -0.012 0.000 2.263 50 L HA -0.203 4.137 4.340 -0.000 0.000 0.216 50 L C 1.858 178.722 176.870 -0.009 0.000 1.111 50 L CA 0.449 55.285 54.840 -0.007 0.000 0.773 50 L CB -0.126 41.917 42.059 -0.026 0.000 0.906 50 L HN 0.098 nan 8.230 nan 0.000 0.439 51 L N -0.341 120.869 121.223 -0.021 0.000 2.645 51 L HA 0.045 4.385 4.340 -0.000 0.000 0.234 51 L C 1.352 178.223 176.870 0.002 0.000 1.165 51 L CA 0.871 55.700 54.840 -0.018 0.000 0.944 51 L CB -0.829 41.210 42.059 -0.034 0.000 1.149 51 L HN 0.249 nan 8.230 nan 0.000 0.446 52 N N -1.531 117.177 118.700 0.013 0.000 2.294 52 N HA 0.010 4.750 4.740 -0.000 0.000 0.186 52 N C 0.251 175.782 175.510 0.036 0.000 1.107 52 N CA 0.094 53.156 53.050 0.020 0.000 0.884 52 N CB 0.567 39.064 38.487 0.017 0.000 1.030 52 N HN 0.208 nan 8.380 nan 0.000 0.482 53 D N 1.546 121.977 120.400 0.052 0.000 2.374 53 D HA 0.102 4.742 4.640 -0.000 0.000 0.240 53 D C 0.765 177.119 176.300 0.090 0.000 1.229 53 D CA -0.116 53.936 54.000 0.088 0.000 0.895 53 D CB 0.625 41.508 40.800 0.138 0.000 1.046 53 D HN 0.011 nan 8.370 nan 0.000 0.498 54 R N 2.334 122.879 120.500 0.074 0.000 2.397 54 R HA -0.069 4.271 4.340 -0.000 0.000 0.213 54 R C 1.365 177.722 176.300 0.095 0.000 1.102 54 R CA 0.616 56.756 56.100 0.068 0.000 1.040 54 R CB 0.393 30.721 30.300 0.046 0.000 0.844 54 R HN 0.195 nan 8.270 nan 0.000 0.478 55 K N 0.267 120.760 120.400 0.155 0.000 2.358 55 K HA 0.128 4.448 4.320 -0.000 0.000 0.197 55 K C -0.364 176.353 176.600 0.196 0.000 1.025 55 K CA 0.139 56.564 56.287 0.230 0.000 1.104 55 K CB 0.950 33.696 32.500 0.409 0.000 0.855 55 K HN -0.071 nan 8.250 nan 0.000 0.531 56 V N 2.841 122.830 119.914 0.125 0.000 2.368 56 V HA 0.122 4.242 4.120 -0.000 0.000 0.266 56 V C 1.332 177.466 176.094 0.065 0.000 1.045 56 V CA 0.008 62.340 62.300 0.054 0.000 0.899 56 V CB 1.071 32.909 31.823 0.024 0.000 1.006 56 V HN 0.154 nan 8.190 nan 0.000 0.470 57 L N 5.183 126.457 121.223 0.085 0.000 2.249 57 L HA 0.273 4.613 4.340 -0.000 0.000 0.207 57 L C 0.306 177.296 176.870 0.200 0.000 1.090 57 L CA 0.988 55.900 54.840 0.120 0.000 0.802 57 L CB 0.056 42.184 42.059 0.115 0.000 0.947 57 L HN 0.522 nan 8.230 nan 0.000 0.453 58 F N 0.286 120.246 119.950 0.016 0.000 2.596 58 F HA 0.681 5.208 4.527 -0.000 0.000 0.311 58 F C -1.242 174.573 175.800 0.025 0.000 1.116 58 F CA -1.065 56.947 58.000 0.020 0.000 0.957 58 F CB 1.586 40.597 39.000 0.019 0.000 1.250 58 F HN -0.263 nan 8.300 nan 0.000 0.444 59 A N 4.222 126.428 122.820 -1.024 0.000 2.500 59 A HA 0.908 5.228 4.320 -0.000 0.000 0.288 59 A C -1.784 175.414 177.584 -0.642 0.000 1.045 59 A CA 0.170 51.813 52.037 -0.657 0.000 0.830 59 A CB 0.683 19.525 19.000 -0.262 0.000 1.337 59 A HN 1.873 nan 8.150 nan 0.000 0.400 60 A N 1.376 123.919 122.820 -0.461 0.000 2.599 60 A HA 0.968 5.288 4.320 -0.000 0.000 0.290 60 A C -1.261 176.376 177.584 0.089 0.000 1.101 60 A CA -0.226 51.715 52.037 -0.159 0.000 0.674 60 A CB 1.012 19.907 19.000 -0.174 0.000 1.277 60 A HN 2.207 nan 8.150 nan 0.000 0.419 61 Y N -0.398 119.873 120.300 -0.048 0.000 2.597 61 Y HA 0.819 5.369 4.550 -0.000 0.000 0.340 61 Y C -0.903 175.010 175.900 0.022 0.000 1.097 61 Y CA -0.822 57.285 58.100 0.012 0.000 1.037 61 Y CB 1.677 40.084 38.460 -0.089 0.000 1.305 61 Y HN 0.940 nan 8.280 nan 0.000 0.463 62 K N 1.487 121.783 120.400 -0.173 0.000 2.551 62 K HA 0.653 4.973 4.320 -0.000 0.000 0.269 62 K C -1.968 174.647 176.600 0.025 0.000 0.949 62 K CA -0.987 55.143 56.287 -0.262 0.000 0.849 62 K CB 2.658 35.097 32.500 -0.102 0.000 1.411 62 K HN 1.067 nan 8.250 nan 0.000 0.432 63 V N 0.029 119.939 119.914 -0.006 0.000 2.293 63 V HA 0.299 4.419 4.120 -0.000 0.000 0.275 63 V C 0.682 176.811 176.094 0.058 0.000 1.021 63 V CA -0.312 62.043 62.300 0.091 0.000 0.815 63 V CB 0.928 32.747 31.823 -0.006 0.000 1.025 63 V HN 0.977 nan 8.190 nan 0.000 0.448 64 E N 2.687 122.951 120.200 0.106 0.000 2.267 64 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 64 E C 0.121 176.770 176.600 0.080 0.000 0.998 64 E CA 1.623 58.076 56.400 0.089 0.000 0.830 64 E CB 0.060 29.838 29.700 0.131 0.000 0.751 64 E HN 0.948 nan 8.360 nan 0.000 0.491 65 H N -1.567 117.490 119.070 -0.022 0.000 3.154 65 H HA 0.067 4.623 4.556 -0.000 0.000 0.330 65 H C -2.178 173.035 175.328 -0.191 0.000 1.033 65 H CA -1.425 54.515 56.048 -0.179 0.000 1.393 65 H CB 1.759 31.337 29.762 -0.307 0.000 1.951 65 H HN -0.217 nan 8.280 nan 0.000 0.466 66 P HA -0.140 nan 4.420 nan 0.000 0.229 66 P C 0.850 178.281 177.300 0.217 0.000 1.150 66 P CA 1.109 64.222 63.100 0.021 0.000 0.765 66 P CB 0.023 31.685 31.700 -0.064 0.000 0.783 67 F N -1.053 118.890 119.950 -0.012 0.000 2.416 67 F HA 0.094 4.621 4.527 -0.000 0.000 0.296 67 F C 1.131 176.823 175.800 -0.180 0.000 1.099 67 F CA -0.053 57.772 58.000 -0.293 0.000 1.427 67 F CB 0.015 38.547 39.000 -0.780 0.000 1.079 67 F HN -0.225 nan 8.300 nan 0.000 0.536 68 F N 0.326 120.442 119.950 0.276 0.000 2.388 68 F HA 0.465 4.992 4.527 -0.000 0.000 0.358 68 F C 0.387 176.270 175.800 0.138 0.000 1.122 68 F CA -1.311 56.780 58.000 0.152 0.000 1.056 68 F CB 1.021 40.090 39.000 0.115 0.000 1.155 68 F HN -0.297 nan 8.300 nan 0.000 0.461 69 A N 5.860 128.854 122.820 0.291 0.000 2.981 69 A HA 0.420 4.740 4.320 -0.000 0.000 0.280 69 A C 0.235 177.951 177.584 0.221 0.000 1.797 69 A CA -0.128 52.039 52.037 0.216 0.000 1.456 69 A CB -0.663 18.444 19.000 0.178 0.000 1.057 69 A HN 0.937 nan 8.150 nan 0.000 0.602 70 R N 0.238 120.890 120.500 0.253 0.000 2.712 70 R HA 0.775 5.115 4.340 -0.000 0.000 0.272 70 R C -1.288 175.211 176.300 0.332 0.000 1.032 70 R CA -0.744 55.494 56.100 0.230 0.000 0.874 70 R CB 1.039 31.434 30.300 0.160 0.000 1.256 70 R HN 0.813 nan 8.270 nan 0.000 0.468 71 F N -1.231 118.812 119.950 0.156 0.000 2.678 71 F HA 0.603 5.130 4.527 -0.000 0.000 0.308 71 F C -1.751 174.161 175.800 0.186 0.000 1.118 71 F CA -1.145 56.941 58.000 0.144 0.000 0.959 71 F CB 1.663 40.740 39.000 0.129 0.000 1.305 71 F HN 0.490 nan 8.300 nan 0.000 0.443 72 K N 2.464 123.106 120.400 0.403 0.000 2.156 72 K HA 0.738 5.058 4.320 -0.000 0.000 0.250 72 K C -1.615 175.240 176.600 0.425 0.000 0.955 72 K CA -0.980 55.488 56.287 0.301 0.000 0.855 72 K CB 2.313 34.937 32.500 0.207 0.000 1.101 72 K HN 0.796 nan 8.250 nan 0.000 0.434 73 L N 2.547 123.977 121.223 0.345 0.000 2.406 73 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 73 L C -1.190 175.820 176.870 0.234 0.000 0.980 73 L CA -0.708 54.319 54.840 0.312 0.000 0.831 73 L CB 1.572 43.809 42.059 0.296 0.000 1.253 73 L HN 0.624 nan 8.230 nan 0.000 0.406 74 R N 5.388 126.007 120.500 0.198 0.000 2.460 74 R HA 0.741 5.081 4.340 -0.000 0.000 0.303 74 R C -1.465 174.921 176.300 0.144 0.000 0.968 74 R CA -0.497 55.731 56.100 0.213 0.000 0.889 74 R CB 1.398 31.910 30.300 0.352 0.000 1.123 74 R HN 0.650 nan 8.270 nan 0.000 0.455 75 I N 3.486 124.144 120.570 0.146 0.000 2.512 75 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 75 I C -0.792 175.388 176.117 0.105 0.000 1.069 75 I CA -0.657 60.691 61.300 0.081 0.000 1.056 75 I CB 2.182 40.199 38.000 0.028 0.000 1.229 75 I HN 0.551 nan 8.210 nan 0.000 0.429 76 Q N 4.756 124.643 119.800 0.144 0.000 2.312 76 Q HA 0.705 5.045 4.340 -0.000 0.000 0.263 76 Q C -1.210 174.816 176.000 0.045 0.000 0.995 76 Q CA -0.414 55.461 55.803 0.120 0.000 0.853 76 Q CB 2.193 31.053 28.738 0.203 0.000 1.300 76 Q HN 0.749 nan 8.270 nan 0.000 0.448 77 T N 0.662 115.215 114.554 -0.002 0.000 2.887 77 T HA 0.443 4.793 4.350 -0.000 0.000 0.292 77 T C -0.383 174.344 174.700 0.045 0.000 1.087 77 T CA -0.802 61.278 62.100 -0.033 0.000 1.009 77 T CB 1.480 70.200 68.868 -0.246 0.000 1.203 77 T HN 0.564 nan 8.240 nan 0.000 0.518 78 T N 1.436 116.057 114.554 0.112 0.000 2.860 78 T HA 0.197 4.547 4.350 -0.000 0.000 0.299 78 T C 0.374 175.144 174.700 0.116 0.000 1.045 78 T CA -0.557 61.613 62.100 0.117 0.000 1.071 78 T CB 0.421 69.371 68.868 0.138 0.000 0.985 78 T HN 0.670 nan 8.240 nan 0.000 0.537 79 E N 0.109 120.360 120.200 0.085 0.000 2.414 79 E HA 0.265 4.615 4.350 -0.000 0.000 0.263 79 E C 1.201 177.857 176.600 0.094 0.000 1.000 79 E CA 0.755 57.200 56.400 0.074 0.000 0.914 79 E CB -0.173 29.558 29.700 0.052 0.000 0.948 79 E HN 0.941 nan 8.360 nan 0.000 0.444 80 G N 3.912 112.768 108.800 0.094 0.000 2.175 80 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.244 80 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.244 80 G C -0.349 174.653 174.900 0.172 0.000 0.982 80 G CA 0.363 45.523 45.100 0.101 0.000 0.641 80 G HN 0.647 nan 8.290 nan 0.000 0.527 81 Y N 1.473 121.786 120.300 0.022 0.000 2.526 81 Y HA 0.457 5.007 4.550 -0.000 0.000 0.328 81 Y C -0.248 175.669 175.900 0.027 0.000 0.995 81 Y CA -1.255 56.859 58.100 0.024 0.000 1.304 81 Y CB 0.969 39.444 38.460 0.025 0.000 1.096 81 Y HN 0.122 nan 8.280 nan 0.000 0.499 82 D N 8.727 129.234 120.400 0.178 0.000 2.520 82 D HA -0.038 4.602 4.640 -0.000 0.000 0.243 82 D C -1.489 174.713 176.300 -0.163 0.000 1.160 82 D CA -1.261 52.748 54.000 0.015 0.000 0.877 82 D CB 1.669 42.506 40.800 0.061 0.000 1.150 82 D HN 0.381 nan 8.370 nan 0.000 0.494 83 P HA -0.192 nan 4.420 nan 0.000 0.218 83 P C 0.922 178.149 177.300 -0.121 0.000 1.148 83 P CA 1.252 64.229 63.100 -0.205 0.000 0.822 83 P CB 0.350 31.994 31.700 -0.094 0.000 0.784 84 K N -0.086 120.281 120.400 -0.054 0.000 2.032 84 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 84 K C 1.896 178.500 176.600 0.005 0.000 1.048 84 K CA 1.602 57.881 56.287 -0.014 0.000 0.927 84 K CB -0.570 31.928 32.500 -0.002 0.000 0.712 84 K HN 0.146 nan 8.250 nan 0.000 0.441 85 D N 0.811 121.228 120.400 0.028 0.000 2.178 85 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 85 D C 1.909 178.288 176.300 0.132 0.000 0.980 85 D CA 1.189 55.261 54.000 0.121 0.000 0.842 85 D CB -0.119 40.836 40.800 0.258 0.000 0.948 85 D HN 0.230 nan 8.370 nan 0.000 0.472 86 A N 0.902 123.687 122.820 -0.059 0.000 1.902 86 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 86 A C 2.176 179.773 177.584 0.021 0.000 1.181 86 A CA 0.967 52.952 52.037 -0.087 0.000 0.623 86 A CB -0.619 18.159 19.000 -0.370 0.000 0.818 86 A HN 0.228 nan 8.150 nan 0.000 0.443 87 L N -0.463 120.768 121.223 0.014 0.000 2.109 87 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 87 L C 2.215 179.125 176.870 0.067 0.000 1.086 87 L CA 2.042 56.915 54.840 0.055 0.000 0.760 87 L CB -0.444 41.657 42.059 0.071 0.000 0.910 87 L HN 0.306 nan 8.230 nan 0.000 0.437 88 K N -0.576 119.861 120.400 0.062 0.000 2.057 88 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 88 K C 1.901 178.542 176.600 0.067 0.000 1.049 88 K CA 1.485 57.808 56.287 0.061 0.000 0.931 88 K CB -0.138 32.397 32.500 0.059 0.000 0.714 88 K HN 0.399 nan 8.250 nan 0.000 0.440 89 N N 0.879 119.632 118.700 0.089 0.000 2.039 89 N HA -0.160 4.580 4.740 -0.000 0.000 0.193 89 N C 1.771 177.320 175.510 0.066 0.000 1.044 89 N CA 1.479 54.580 53.050 0.085 0.000 0.847 89 N CB -0.593 37.969 38.487 0.125 0.000 1.030 89 N HN 0.165 nan 8.380 nan 0.000 0.422 90 A N 0.958 123.818 122.820 0.067 0.000 1.903 90 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 90 A C 2.735 180.345 177.584 0.043 0.000 1.191 90 A CA 1.766 53.832 52.037 0.048 0.000 0.638 90 A CB -1.253 17.772 19.000 0.042 0.000 0.823 90 A HN 0.475 nan 8.150 nan 0.000 0.451 91 C N -0.535 118.796 119.300 0.053 0.000 2.413 91 C HA -0.109 4.351 4.460 -0.000 0.000 0.276 91 C C 2.741 177.754 174.990 0.038 0.000 1.248 91 C CA 1.132 60.181 59.018 0.051 0.000 1.742 91 C CB -1.531 26.246 27.740 0.061 0.000 2.017 91 C HN 0.654 nan 8.230 nan 0.000 0.481 92 N N 0.570 119.292 118.700 0.038 0.000 2.058 92 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 92 N C 1.994 177.520 175.510 0.026 0.000 1.037 92 N CA 1.555 54.623 53.050 0.031 0.000 0.848 92 N CB -0.833 37.673 38.487 0.032 0.000 1.021 92 N HN 0.433 nan 8.380 nan 0.000 0.422 93 S N 1.071 116.788 115.700 0.028 0.000 2.359 93 S HA -0.052 4.418 4.470 -0.000 0.000 0.223 93 S C 2.037 176.647 174.600 0.017 0.000 1.039 93 S CA 0.820 59.034 58.200 0.022 0.000 1.042 93 S CB -0.322 62.893 63.200 0.024 0.000 0.915 93 S HN 0.238 nan 8.310 nan 0.000 0.439 94 I N 0.919 121.499 120.570 0.016 0.000 2.423 94 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 94 I C 1.904 178.026 176.117 0.009 0.000 1.151 94 I CA 1.184 62.489 61.300 0.009 0.000 1.421 94 I CB -0.412 37.593 38.000 0.009 0.000 1.079 94 I HN 0.378 nan 8.210 nan 0.000 0.431 95 I N 0.311 120.889 120.570 0.014 0.000 2.270 95 I HA -0.191 3.979 4.170 -0.000 0.000 0.239 95 I C 2.171 178.296 176.117 0.013 0.000 1.080 95 I CA 0.808 62.115 61.300 0.013 0.000 1.383 95 I CB -0.579 37.431 38.000 0.016 0.000 1.097 95 I HN 0.194 nan 8.210 nan 0.000 0.420 96 N N 1.683 120.392 118.700 0.015 0.000 2.091 96 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 96 N C 1.692 177.211 175.510 0.015 0.000 1.021 96 N CA 1.436 54.495 53.050 0.015 0.000 0.862 96 N CB -0.378 38.119 38.487 0.016 0.000 1.018 96 N HN 0.415 nan 8.380 nan 0.000 0.429 97 K N 0.681 121.088 120.400 0.013 0.000 2.026 97 K HA -0.009 4.311 4.320 -0.000 0.000 0.208 97 K C 2.080 178.686 176.600 0.011 0.000 1.048 97 K CA 0.792 57.086 56.287 0.012 0.000 0.929 97 K CB -0.244 32.260 32.500 0.007 0.000 0.713 97 K HN 0.158 nan 8.250 nan 0.000 0.439 98 L N 0.218 121.444 121.223 0.006 0.000 2.376 98 L HA -0.057 4.283 4.340 -0.000 0.000 0.219 98 L C 2.328 179.203 176.870 0.009 0.000 1.133 98 L CA 0.536 55.377 54.840 0.002 0.000 0.816 98 L CB -0.480 41.575 42.059 -0.006 0.000 0.933 98 L HN 0.330 nan 8.230 nan 0.000 0.449 99 G N -0.214 108.594 108.800 0.014 0.000 2.434 99 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.214 99 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.214 99 G C 1.791 176.708 174.900 0.028 0.000 1.202 99 G CA 0.719 45.830 45.100 0.019 0.000 0.788 99 G HN 0.412 nan 8.290 nan 0.000 0.539 100 A N 0.584 123.421 122.820 0.028 0.000 1.865 100 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 100 A C 2.414 180.028 177.584 0.050 0.000 1.191 100 A CA 1.586 53.644 52.037 0.035 0.000 0.623 100 A CB -0.680 18.338 19.000 0.030 0.000 0.826 100 A HN 0.368 nan 8.150 nan 0.000 0.444 101 L N -0.475 120.776 121.223 0.046 0.000 2.012 101 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 101 L C 2.673 179.600 176.870 0.095 0.000 1.073 101 L CA 2.443 57.322 54.840 0.064 0.000 0.748 101 L CB -0.343 41.735 42.059 0.032 0.000 0.891 101 L HN 0.573 nan 8.230 nan 0.000 0.431 102 K N -1.095 119.342 120.400 0.062 0.000 2.097 102 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 102 K C 1.791 178.464 176.600 0.121 0.000 1.049 102 K CA 1.928 58.261 56.287 0.076 0.000 0.933 102 K CB -0.029 32.491 32.500 0.034 0.000 0.717 102 K HN 0.341 nan 8.250 nan 0.000 0.442 103 T N 1.482 116.091 114.554 0.090 0.000 2.668 103 T HA -0.084 4.266 4.350 -0.000 0.000 0.262 103 T C 1.550 176.310 174.700 0.099 0.000 1.045 103 T CA 1.476 63.626 62.100 0.083 0.000 1.152 103 T CB -0.391 68.510 68.868 0.056 0.000 0.864 103 T HN 0.317 nan 8.240 nan 0.000 0.419 104 N N 1.034 119.792 118.700 0.097 0.000 2.094 104 N HA -0.079 4.661 4.740 -0.000 0.000 0.191 104 N C 1.530 177.108 175.510 0.113 0.000 1.023 104 N CA 0.977 54.080 53.050 0.089 0.000 0.857 104 N CB -0.692 37.844 38.487 0.082 0.000 1.013 104 N HN 0.368 nan 8.380 nan 0.000 0.426 105 F N 2.015 121.994 119.950 0.047 0.000 2.102 105 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 105 F C 2.181 178.052 175.800 0.118 0.000 1.105 105 F CA 1.372 59.413 58.000 0.068 0.000 1.239 105 F CB -0.099 38.920 39.000 0.032 0.000 0.991 105 F HN 0.036 nan 8.300 nan 0.000 0.474 106 E N -0.410 119.920 120.200 0.215 0.000 2.058 106 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 106 E C 2.096 178.749 176.600 0.088 0.000 0.997 106 E CA 1.877 58.379 56.400 0.169 0.000 0.801 106 E CB -0.514 29.287 29.700 0.168 0.000 0.746 106 E HN 0.384 nan 8.360 nan 0.000 0.450 107 T N 1.461 116.046 114.554 0.051 0.000 2.486 107 T HA -0.230 4.120 4.350 -0.000 0.000 0.257 107 T C 1.644 176.323 174.700 -0.034 0.000 1.175 107 T CA 1.502 63.611 62.100 0.015 0.000 1.207 107 T CB -0.405 68.471 68.868 0.012 0.000 0.864 107 T HN 0.154 nan 8.240 nan 0.000 0.405 108 E N 0.150 120.307 120.200 -0.072 0.000 2.164 108 E HA -0.213 4.137 4.350 -0.000 0.000 0.206 108 E C 1.830 178.332 176.600 -0.162 0.000 1.032 108 E CA 1.297 57.624 56.400 -0.122 0.000 0.832 108 E CB -0.485 29.125 29.700 -0.150 0.000 0.742 108 E HN 0.714 nan 8.360 nan 0.000 0.460 109 W N 1.685 122.748 121.300 -0.395 0.000 2.374 109 W HA -0.155 4.505 4.660 -0.000 0.000 0.288 109 W C 1.124 177.545 176.519 -0.164 0.000 1.218 109 W CA 1.074 58.212 57.345 -0.344 0.000 1.245 109 W CB -0.135 29.080 29.460 -0.408 0.000 1.126 109 W HN 0.048 nan 8.180 nan 0.000 0.545 110 N N 1.035 119.637 118.700 -0.164 0.000 2.512 110 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 110 N C 1.565 176.944 175.510 -0.218 0.000 1.073 110 N CA 1.142 54.080 53.050 -0.187 0.000 0.911 110 N CB -0.396 38.070 38.487 -0.036 0.000 0.964 110 N HN 0.352 nan 8.380 nan 0.000 0.447 111 L N -0.232 120.859 121.223 -0.220 0.000 2.585 111 L HA 0.165 4.505 4.340 -0.000 0.000 0.226 111 L C 0.362 177.096 176.870 -0.226 0.000 1.113 111 L CA 0.044 54.778 54.840 -0.177 0.000 0.876 111 L CB -0.069 41.915 42.059 -0.124 0.000 1.072 111 L HN -0.102 nan 8.230 nan 0.000 0.468 112 Q N 1.446 121.034 119.800 -0.353 0.000 2.373 112 Q HA 0.246 4.586 4.340 -0.000 0.000 0.255 112 Q C -0.185 175.604 176.000 -0.352 0.000 0.980 112 Q CA 0.423 55.998 55.803 -0.379 0.000 0.882 112 Q CB 1.164 29.553 28.738 -0.582 0.000 1.249 112 Q HN 0.022 nan 8.270 nan 0.000 0.438 113 T N 2.811 117.219 114.554 -0.243 0.000 2.786 113 T HA 0.749 5.099 4.350 -0.000 0.000 0.283 113 T C 0.152 174.757 174.700 -0.158 0.000 0.992 113 T CA -0.570 61.420 62.100 -0.183 0.000 0.954 113 T CB 0.673 69.469 68.868 -0.119 0.000 0.934 113 T HN 0.577 nan 8.240 nan 0.000 0.440 114 L N 0.000 121.136 121.223 -0.144 0.000 2.949 114 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 114 L CA 0.000 54.789 54.840 -0.086 0.000 0.813 114 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502