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 2ja7_1_W 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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 N N 1.719 120.394 118.700 -0.042 0.000 2.424 2 N HA 0.242 4.978 4.740 -0.006 0.000 0.178 2 N C 0.312 175.774 175.510 -0.080 0.000 1.060 2 N CA 0.847 53.866 53.050 -0.051 0.000 0.901 2 N CB 0.159 38.622 38.487 -0.039 0.000 0.979 2 N HN 0.487 nan 8.380 nan 0.000 0.451 3 A N 3.875 126.644 122.820 -0.085 0.000 2.572 3 A HA 0.049 4.365 4.320 -0.006 0.000 0.256 3 A C -1.354 176.157 177.584 -0.122 0.000 1.041 3 A CA -0.613 51.358 52.037 -0.109 0.000 0.790 3 A CB -0.366 18.582 19.000 -0.085 0.000 0.947 3 A HN 0.156 nan 8.150 nan 0.000 0.518 4 P HA 0.089 nan 4.420 nan 0.000 0.274 4 P C -0.656 176.508 177.300 -0.227 0.000 1.264 4 P CA -0.357 62.636 63.100 -0.178 0.000 0.795 4 P CB 0.519 32.113 31.700 -0.177 0.000 1.064 5 D N 0.778 120.965 120.400 -0.355 0.000 2.316 5 D HA 0.070 4.706 4.640 -0.006 0.000 0.245 5 D C 1.583 177.514 176.300 -0.615 0.000 1.171 5 D CA -0.321 53.338 54.000 -0.568 0.000 0.856 5 D CB 0.780 40.995 40.800 -0.975 0.000 1.090 5 D HN 0.167 nan 8.370 nan 0.000 0.476 6 R N 2.412 122.714 120.500 -0.330 0.000 2.191 6 R HA -0.240 4.096 4.340 -0.006 0.000 0.248 6 R C 1.924 178.208 176.300 -0.027 0.000 1.127 6 R CA 1.449 57.482 56.100 -0.111 0.000 0.943 6 R CB -1.124 29.197 30.300 0.035 0.000 0.891 6 R HN 0.620 nan 8.270 nan 0.000 0.439 7 F N 0.986 120.983 119.950 0.079 0.000 2.667 7 F HA -0.015 4.506 4.527 -0.010 0.000 0.295 7 F C 1.018 176.598 175.800 -0.366 0.000 1.185 7 F CA 0.457 58.365 58.000 -0.153 0.000 1.479 7 F CB -0.809 38.023 39.000 -0.279 0.000 1.116 7 F HN 0.069 nan 8.300 nan 0.000 0.606 8 E N 0.450 120.533 120.200 -0.194 0.000 2.476 8 E HA 0.117 4.463 4.350 -0.006 0.000 0.191 8 E C 1.668 178.284 176.600 0.026 0.000 1.064 8 E CA -0.059 56.282 56.400 -0.098 0.000 0.866 8 E CB -0.085 29.502 29.700 -0.189 0.000 0.952 8 E HN 0.579 nan 8.360 nan 0.000 0.492 9 L N -0.349 120.999 121.223 0.208 0.000 2.509 9 L HA 0.092 4.428 4.340 -0.006 0.000 0.222 9 L C 1.334 178.510 176.870 0.509 0.000 1.123 9 L CA 0.584 55.642 54.840 0.363 0.000 0.856 9 L CB -0.017 42.279 42.059 0.395 0.000 0.985 9 L HN 0.255 nan 8.230 nan 0.000 0.456 10 F N -3.971 116.034 119.950 0.092 0.000 2.995 10 F HA 0.326 4.851 4.527 -0.003 0.000 0.382 10 F C 0.260 176.103 175.800 0.073 0.000 1.019 10 F CA -0.680 57.368 58.000 0.080 0.000 1.078 10 F CB 0.422 39.468 39.000 0.076 0.000 1.192 10 F HN -0.340 nan 8.300 nan 0.000 0.553 11 L N 4.156 125.196 121.223 -0.304 0.000 2.257 11 L HA 0.422 4.758 4.340 -0.006 0.000 0.290 11 L C -0.167 176.654 176.870 -0.082 0.000 1.044 11 L CA -0.514 54.201 54.840 -0.210 0.000 0.810 11 L CB 1.210 43.086 42.059 -0.304 0.000 1.193 11 L HN 0.130 nan 8.230 nan 0.000 0.425 12 L N 2.798 123.991 121.223 -0.050 0.000 2.467 12 L HA 0.383 4.719 4.340 -0.006 0.000 0.270 12 L C 1.152 177.995 176.870 -0.045 0.000 1.205 12 L CA 0.475 55.292 54.840 -0.038 0.000 0.828 12 L CB 0.256 42.296 42.059 -0.033 0.000 1.101 12 L HN 0.667 nan 8.230 nan 0.000 0.479 13 G N -0.133 108.643 108.800 -0.040 0.000 2.795 13 G HA2 0.344 4.301 3.960 -0.006 0.000 0.267 13 G HA3 0.344 4.301 3.960 -0.006 0.000 0.267 13 G C -0.733 174.144 174.900 -0.038 0.000 1.362 13 G CA -0.681 44.398 45.100 -0.035 0.000 1.048 13 G HN 0.575 nan 8.290 nan 0.000 0.547 14 E N 0.202 120.381 120.200 -0.034 0.000 2.606 14 E HA 0.323 4.669 4.350 -0.006 0.000 0.248 14 E C 0.785 177.365 176.600 -0.034 0.000 1.005 14 E CA 0.975 57.356 56.400 -0.033 0.000 0.946 14 E CB -0.007 29.675 29.700 -0.029 0.000 0.928 14 E HN 0.974 nan 8.360 nan 0.000 0.494 15 G N 4.091 112.871 108.800 -0.033 0.000 2.392 15 G HA2 -0.284 3.673 3.960 -0.006 0.000 0.256 15 G HA3 -0.284 3.673 3.960 -0.006 0.000 0.256 15 G C -0.439 174.439 174.900 -0.037 0.000 0.920 15 G CA 0.351 45.431 45.100 -0.033 0.000 1.316 15 G HN 0.582 nan 8.290 nan 0.000 0.416 16 E N -0.005 120.171 120.200 -0.040 0.000 2.400 16 E HA 0.494 4.840 4.350 -0.006 0.000 0.285 16 E C -0.706 175.865 176.600 -0.048 0.000 1.005 16 E CA -0.738 55.635 56.400 -0.045 0.000 0.816 16 E CB 1.660 31.333 29.700 -0.046 0.000 1.220 16 E HN 0.324 nan 8.360 nan 0.000 0.426 17 S N 1.320 116.985 115.700 -0.059 0.000 2.607 17 S HA 0.276 4.742 4.470 -0.006 0.000 0.303 17 S C 0.752 175.300 174.600 -0.087 0.000 1.086 17 S CA -0.870 57.289 58.200 -0.067 0.000 0.995 17 S CB 1.572 64.728 63.200 -0.074 0.000 1.084 17 S HN 0.377 nan 8.310 nan 0.000 0.507 18 K N 0.487 120.835 120.400 -0.087 0.000 2.103 18 K HA 0.069 4.385 4.320 -0.006 0.000 0.207 18 K C 0.260 176.724 176.600 -0.227 0.000 1.048 18 K CA 1.187 57.410 56.287 -0.107 0.000 0.930 18 K CB -0.270 32.190 32.500 -0.067 0.000 0.716 18 K HN 0.485 nan 8.250 nan 0.000 0.444 19 L N 0.092 121.173 121.223 -0.236 0.000 2.341 19 L HA 0.414 4.750 4.340 -0.006 0.000 0.267 19 L C -0.292 176.449 176.870 -0.215 0.000 1.009 19 L CA -0.796 53.844 54.840 -0.334 0.000 0.819 19 L CB 2.042 43.880 42.059 -0.368 0.000 1.323 19 L HN -0.204 nan 8.230 nan 0.000 0.425 20 K N 2.899 123.170 120.400 -0.215 0.000 2.615 20 K HA 0.498 4.814 4.320 -0.006 0.000 0.249 20 K C -1.713 174.818 176.600 -0.115 0.000 0.977 20 K CA -0.377 55.833 56.287 -0.128 0.000 0.833 20 K CB 1.632 34.074 32.500 -0.097 0.000 1.208 20 K HN 0.528 nan 8.250 nan 0.000 0.443 21 I N 4.031 124.550 120.570 -0.084 0.000 2.328 21 I HA 0.215 4.381 4.170 -0.006 0.000 0.287 21 I C -0.641 175.460 176.117 -0.028 0.000 1.012 21 I CA -0.628 60.639 61.300 -0.056 0.000 1.195 21 I CB 1.281 39.249 38.000 -0.053 0.000 1.350 21 I HN 0.435 nan 8.210 nan 0.000 0.464 22 D N 8.776 129.169 120.400 -0.011 0.000 2.217 22 D HA 0.294 4.930 4.640 -0.006 0.000 0.243 22 D C -2.333 173.974 176.300 0.012 0.000 1.054 22 D CA -1.289 52.711 54.000 0.001 0.000 0.838 22 D CB 2.011 42.815 40.800 0.007 0.000 1.162 22 D HN 0.250 nan 8.370 nan 0.000 0.472 23 P HA 0.038 nan 4.420 nan 0.000 0.279 23 P C -0.133 177.179 177.300 0.020 0.000 1.318 23 P CA -0.336 62.772 63.100 0.014 0.000 0.819 23 P CB 0.769 32.474 31.700 0.009 0.000 0.927 24 D N 3.262 123.680 120.400 0.030 0.000 2.455 24 D HA -0.008 4.628 4.640 -0.006 0.000 0.241 24 D C 0.854 177.167 176.300 0.021 0.000 1.138 24 D CA 0.469 54.488 54.000 0.032 0.000 0.877 24 D CB 1.024 41.852 40.800 0.048 0.000 1.187 24 D HN 0.286 nan 8.370 nan 0.000 0.451 25 T N 1.643 116.206 114.554 0.015 0.000 3.040 25 T HA 0.003 4.349 4.350 -0.006 0.000 0.252 25 T C 1.684 176.387 174.700 0.005 0.000 1.064 25 T CA -0.180 61.926 62.100 0.009 0.000 1.110 25 T CB 0.255 69.127 68.868 0.007 0.000 0.921 25 T HN 0.326 nan 8.240 nan 0.000 0.480 26 K N 2.261 122.662 120.400 0.003 0.000 2.242 26 K HA 0.037 4.354 4.320 -0.006 0.000 0.206 26 K C 0.884 177.476 176.600 -0.013 0.000 1.045 26 K CA 1.151 57.434 56.287 -0.007 0.000 0.930 26 K CB -0.395 32.097 32.500 -0.013 0.000 0.726 26 K HN 0.588 nan 8.250 nan 0.000 0.462 27 A N 1.217 124.033 122.820 -0.007 0.000 2.540 27 A HA 0.408 4.724 4.320 -0.006 0.000 0.297 27 A C -2.710 174.877 177.584 0.004 0.000 1.056 27 A CA -1.406 50.626 52.037 -0.009 0.000 0.700 27 A CB 1.384 20.369 19.000 -0.025 0.000 1.280 27 A HN -0.145 nan 8.150 nan 0.000 0.398 28 P HA -0.008 nan 4.420 nan 0.000 0.265 28 P C -0.086 177.224 177.300 0.017 0.000 1.187 28 P CA 0.251 63.358 63.100 0.012 0.000 0.766 28 P CB 0.336 32.043 31.700 0.011 0.000 0.820 29 N N 0.474 119.184 118.700 0.017 0.000 2.560 29 N HA -0.163 4.573 4.740 -0.006 0.000 0.296 29 N C -1.095 174.428 175.510 0.022 0.000 1.257 29 N CA 1.330 54.389 53.050 0.016 0.000 0.717 29 N CB -1.076 37.420 38.487 0.016 0.000 0.951 29 N HN 0.773 nan 8.380 nan 0.000 0.542 30 A N 1.062 123.899 122.820 0.027 0.000 2.590 30 A HA 0.691 5.007 4.320 -0.006 0.000 0.294 30 A C -1.012 176.601 177.584 0.049 0.000 1.046 30 A CA -0.387 51.681 52.037 0.053 0.000 0.684 30 A CB 1.688 20.736 19.000 0.080 0.000 1.279 30 A HN 0.255 nan 8.150 nan 0.000 0.415 31 V N -0.101 119.852 119.914 0.064 0.000 3.160 31 V HA 0.768 4.884 4.120 -0.006 0.000 0.310 31 V C -0.831 175.316 176.094 0.088 0.000 1.181 31 V CA -0.691 61.644 62.300 0.057 0.000 1.047 31 V CB 2.273 34.116 31.823 0.033 0.000 1.068 31 V HN 0.999 nan 8.190 nan 0.000 0.441 32 V N 2.951 122.910 119.914 0.075 0.000 2.447 32 V HA 0.515 4.631 4.120 -0.006 0.000 0.292 32 V C -0.638 175.500 176.094 0.075 0.000 1.021 32 V CA -0.198 62.161 62.300 0.098 0.000 0.850 32 V CB 1.432 33.306 31.823 0.085 0.000 1.005 32 V HN 0.635 nan 8.190 nan 0.000 0.426 33 I N 3.426 124.067 120.570 0.118 0.000 2.330 33 I HA 0.332 4.498 4.170 -0.006 0.000 0.289 33 I C 0.349 176.500 176.117 0.058 0.000 1.001 33 I CA -0.135 61.182 61.300 0.028 0.000 1.193 33 I CB 1.880 39.881 38.000 0.001 0.000 1.345 33 I HN 0.455 nan 8.210 nan 0.000 0.461 34 T N 6.917 121.427 114.554 -0.074 0.000 2.747 34 T HA 0.344 4.690 4.350 -0.006 0.000 0.301 34 T C -0.280 174.276 174.700 -0.240 0.000 0.952 34 T CA -0.125 61.938 62.100 -0.062 0.000 0.983 34 T CB -0.263 68.579 68.868 -0.044 0.000 0.930 34 T HN 0.099 nan 8.240 nan 0.000 0.494 35 F N 3.517 123.200 119.950 -0.446 0.000 2.413 35 F HA 0.283 4.806 4.527 -0.007 0.000 0.359 35 F C 1.162 176.711 175.800 -0.419 0.000 1.122 35 F CA -0.810 56.841 58.000 -0.582 0.000 1.160 35 F CB 0.546 38.758 39.000 -1.313 0.000 1.146 35 F HN 0.349 nan 8.300 nan 0.000 0.514 36 E N 3.260 123.391 120.200 -0.116 0.000 2.318 36 E HA 0.151 4.497 4.350 -0.006 0.000 0.265 36 E C 0.158 176.758 176.600 0.002 0.000 1.069 36 E CA -0.549 55.820 56.400 -0.052 0.000 0.893 36 E CB 0.707 30.375 29.700 -0.054 0.000 1.076 36 E HN 0.282 nan 8.360 nan 0.000 0.414 37 K N 1.521 121.942 120.400 0.035 0.000 3.540 37 K HA -0.209 4.107 4.320 -0.006 0.000 0.274 37 K C -0.113 176.564 176.600 0.128 0.000 0.890 37 K CA 0.990 57.332 56.287 0.091 0.000 0.701 37 K CB -1.068 31.481 32.500 0.082 0.000 1.523 37 K HN 0.433 nan 8.250 nan 0.000 0.450 38 E N -0.009 120.267 120.200 0.126 0.000 2.456 38 E HA 0.491 4.837 4.350 -0.006 0.000 0.278 38 E C -0.114 176.650 176.600 0.273 0.000 1.034 38 E CA -0.425 56.087 56.400 0.187 0.000 0.846 38 E CB 1.834 31.621 29.700 0.145 0.000 1.460 38 E HN 0.310 nan 8.360 nan 0.000 0.463 39 D N -1.767 118.875 120.400 0.404 0.000 3.182 39 D HA 0.080 4.716 4.640 -0.006 0.000 0.352 39 D C 0.870 177.261 176.300 0.152 0.000 1.421 39 D CA -0.331 53.851 54.000 0.302 0.000 0.912 39 D CB -0.040 40.850 40.800 0.150 0.000 1.461 39 D HN 0.346 nan 8.370 nan 0.000 0.548 40 H N 0.222 119.345 119.070 0.088 0.000 2.292 40 H HA -0.135 4.417 4.556 -0.006 0.000 0.292 40 H C 1.673 176.996 175.328 -0.008 0.000 1.100 40 H CA 2.710 58.786 56.048 0.048 0.000 1.238 40 H CB -0.797 28.994 29.762 0.049 0.000 1.355 40 H HN 0.489 nan 8.280 nan 0.000 0.484 41 T N 1.076 115.727 114.554 0.161 0.000 2.635 41 T HA -0.228 4.118 4.350 -0.006 0.000 0.265 41 T C 2.162 176.879 174.700 0.028 0.000 1.058 41 T CA 1.999 64.142 62.100 0.072 0.000 1.162 41 T CB -0.476 68.436 68.868 0.073 0.000 0.859 41 T HN 0.232 nan 8.240 nan 0.000 0.449 42 L N -0.479 120.781 121.223 0.062 0.000 2.590 42 L HA 0.383 4.719 4.340 -0.006 0.000 0.227 42 L C 2.243 179.057 176.870 -0.092 0.000 1.099 42 L CA 0.557 55.419 54.840 0.036 0.000 0.872 42 L CB -0.161 41.980 42.059 0.136 0.000 1.088 42 L HN 0.293 nan 8.230 nan 0.000 0.479 43 G N -0.208 108.428 108.800 -0.272 0.000 2.404 43 G HA2 -0.262 3.695 3.960 -0.006 0.000 0.213 43 G HA3 -0.262 3.695 3.960 -0.006 0.000 0.213 43 G C 1.277 175.684 174.900 -0.821 0.000 1.189 43 G CA 0.640 45.243 45.100 -0.828 0.000 0.796 43 G HN 0.373 nan 8.290 nan 0.000 0.532 44 N N 0.359 118.623 118.700 -0.726 0.000 2.061 44 N HA -0.122 4.614 4.740 -0.006 0.000 0.193 44 N C 2.139 177.354 175.510 -0.491 0.000 1.030 44 N CA 1.230 53.802 53.050 -0.797 0.000 0.856 44 N CB -0.451 37.816 38.487 -0.366 0.000 1.023 44 N HN 0.194 nan 8.380 nan 0.000 0.424 45 L N 0.976 122.017 121.223 -0.302 0.000 1.989 45 L HA -0.012 4.324 4.340 -0.006 0.000 0.211 45 L C 1.868 178.631 176.870 -0.178 0.000 1.071 45 L CA 1.576 56.302 54.840 -0.190 0.000 0.749 45 L CB -0.622 41.367 42.059 -0.116 0.000 0.890 45 L HN 0.291 nan 8.230 nan 0.000 0.431 46 I N -0.893 119.565 120.570 -0.187 0.000 3.334 46 I HA -0.138 4.028 4.170 -0.006 0.000 0.282 46 I C 2.296 178.311 176.117 -0.170 0.000 1.313 46 I CA 0.230 61.457 61.300 -0.123 0.000 1.396 46 I CB -0.474 37.479 38.000 -0.078 0.000 1.054 46 I HN 0.305 nan 8.210 nan 0.000 0.495 47 R N 1.425 121.748 120.500 -0.295 0.000 2.103 47 R HA 0.156 4.492 4.340 -0.006 0.000 0.212 47 R C 2.240 178.397 176.300 -0.239 0.000 1.107 47 R CA 1.343 57.251 56.100 -0.320 0.000 1.025 47 R CB -0.342 29.615 30.300 -0.572 0.000 0.929 47 R HN 0.246 nan 8.270 nan 0.000 0.456 48 A N 1.609 124.291 122.820 -0.231 0.000 1.858 48 A HA -0.112 4.204 4.320 -0.006 0.000 0.216 48 A C 1.953 179.471 177.584 -0.110 0.000 1.190 48 A CA 1.318 53.259 52.037 -0.160 0.000 0.617 48 A CB -0.497 18.416 19.000 -0.144 0.000 0.827 48 A HN 0.268 nan 8.150 nan 0.000 0.443 49 E N -0.279 119.863 120.200 -0.096 0.000 2.209 49 E HA -0.140 4.206 4.350 -0.006 0.000 0.196 49 E C 1.848 178.422 176.600 -0.044 0.000 0.993 49 E CA 0.634 56.999 56.400 -0.057 0.000 0.819 49 E CB -0.304 29.370 29.700 -0.044 0.000 0.745 49 E HN 0.637 nan 8.360 nan 0.000 0.477 50 L N 0.302 121.488 121.223 -0.063 0.000 2.376 50 L HA -0.093 4.243 4.340 -0.006 0.000 0.219 50 L C 1.881 178.717 176.870 -0.056 0.000 1.133 50 L CA 0.196 55.007 54.840 -0.049 0.000 0.816 50 L CB 0.091 42.110 42.059 -0.066 0.000 0.933 50 L HN 0.102 nan 8.230 nan 0.000 0.449 51 L N -0.403 120.776 121.223 -0.072 0.000 2.591 51 L HA 0.038 4.374 4.340 -0.006 0.000 0.228 51 L C 1.701 178.554 176.870 -0.028 0.000 1.133 51 L CA 0.901 55.703 54.840 -0.063 0.000 0.880 51 L CB -0.606 41.403 42.059 -0.084 0.000 1.033 51 L HN 0.203 nan 8.230 nan 0.000 0.450 52 N N -0.700 117.990 118.700 -0.017 0.000 2.278 52 N HA -0.080 4.656 4.740 -0.006 0.000 0.181 52 N C 0.362 175.884 175.510 0.020 0.000 1.023 52 N CA 0.398 53.447 53.050 -0.001 0.000 0.862 52 N CB -0.325 38.161 38.487 -0.003 0.000 1.003 52 N HN 0.228 nan 8.380 nan 0.000 0.431 53 D N 2.452 122.873 120.400 0.035 0.000 2.659 53 D HA -0.112 4.524 4.640 -0.006 0.000 0.275 53 D C 0.767 177.114 176.300 0.078 0.000 1.407 53 D CA 0.096 54.141 54.000 0.074 0.000 1.033 53 D CB 0.302 41.168 40.800 0.111 0.000 1.139 53 D HN -0.000 nan 8.370 nan 0.000 0.565 54 R N 3.060 123.598 120.500 0.065 0.000 2.316 54 R HA -0.135 4.201 4.340 -0.006 0.000 0.232 54 R C 1.487 177.841 176.300 0.090 0.000 1.137 54 R CA 0.565 56.701 56.100 0.060 0.000 1.012 54 R CB 0.006 30.331 30.300 0.042 0.000 0.859 54 R HN 0.440 nan 8.270 nan 0.000 0.474 55 K N 0.352 120.840 120.400 0.147 0.000 2.418 55 K HA 0.076 4.392 4.320 -0.006 0.000 0.195 55 K C 0.317 177.026 176.600 0.182 0.000 1.035 55 K CA 0.194 56.622 56.287 0.235 0.000 1.003 55 K CB 0.356 33.150 32.500 0.489 0.000 0.793 55 K HN -0.059 nan 8.250 nan 0.000 0.494 56 V N 3.054 123.034 119.914 0.110 0.000 2.372 56 V HA 0.064 4.180 4.120 -0.006 0.000 0.261 56 V C 1.574 177.703 176.094 0.057 0.000 1.055 56 V CA 0.010 62.334 62.300 0.040 0.000 0.930 56 V CB 0.681 32.505 31.823 0.001 0.000 1.031 56 V HN 0.141 nan 8.190 nan 0.000 0.479 57 L N 5.035 126.305 121.223 0.078 0.000 2.201 57 L HA 0.108 4.444 4.340 -0.006 0.000 0.212 57 L C 0.429 177.426 176.870 0.212 0.000 1.105 57 L CA 1.394 56.305 54.840 0.118 0.000 0.775 57 L CB -0.098 42.026 42.059 0.109 0.000 0.913 57 L HN 0.592 nan 8.230 nan 0.000 0.440 58 F N -0.631 119.323 119.950 0.005 0.000 2.708 58 F HA 0.617 5.140 4.527 -0.007 0.000 0.309 58 F C -1.657 174.150 175.800 0.012 0.000 1.120 58 F CA -0.861 57.145 58.000 0.010 0.000 0.978 58 F CB 1.176 40.183 39.000 0.012 0.000 1.283 58 F HN -0.316 nan 8.300 nan 0.000 0.439 59 A N 3.609 125.599 122.820 -1.383 0.000 2.534 59 A HA 0.869 5.185 4.320 -0.006 0.000 0.300 59 A C -1.915 175.147 177.584 -0.870 0.000 1.054 59 A CA 0.119 51.554 52.037 -1.003 0.000 0.858 59 A CB 0.483 19.242 19.000 -0.402 0.000 1.333 59 A HN 2.052 nan 8.150 nan 0.000 0.391 60 A N 1.626 124.049 122.820 -0.662 0.000 2.569 60 A HA 1.038 5.354 4.320 -0.006 0.000 0.290 60 A C -0.927 176.698 177.584 0.068 0.000 1.136 60 A CA -0.193 51.730 52.037 -0.189 0.000 0.710 60 A CB 1.088 20.102 19.000 0.024 0.000 1.303 60 A HN 2.179 nan 8.150 nan 0.000 0.413 61 Y N -0.624 119.625 120.300 -0.085 0.000 2.689 61 Y HA 0.831 5.377 4.550 -0.006 0.000 0.333 61 Y C -1.077 174.802 175.900 -0.036 0.000 1.190 61 Y CA -1.096 56.969 58.100 -0.059 0.000 1.063 61 Y CB 1.642 39.965 38.460 -0.227 0.000 1.294 61 Y HN 0.927 nan 8.280 nan 0.000 0.466 62 K N 0.531 120.605 120.400 -0.544 0.000 2.622 62 K HA 0.508 4.824 4.320 -0.006 0.000 0.273 62 K C -1.972 174.407 176.600 -0.368 0.000 0.957 62 K CA -0.937 55.045 56.287 -0.509 0.000 0.861 62 K CB 2.127 34.543 32.500 -0.140 0.000 1.405 62 K HN 0.864 nan 8.250 nan 0.000 0.406 63 V N 0.140 119.839 119.914 -0.358 0.000 2.406 63 V HA 0.269 4.385 4.120 -0.006 0.000 0.272 63 V C 1.043 177.086 176.094 -0.085 0.000 1.043 63 V CA -0.328 61.857 62.300 -0.192 0.000 0.915 63 V CB 1.286 32.951 31.823 -0.263 0.000 0.988 63 V HN 0.901 nan 8.190 nan 0.000 0.466 64 E N 2.563 122.755 120.200 -0.013 0.000 2.077 64 E HA -0.118 4.228 4.350 -0.006 0.000 0.193 64 E C 0.388 176.978 176.600 -0.016 0.000 0.989 64 E CA 2.024 58.421 56.400 -0.005 0.000 0.800 64 E CB 0.049 29.768 29.700 0.032 0.000 0.746 64 E HN 1.030 nan 8.360 nan 0.000 0.452 65 H N -1.488 117.479 119.070 -0.172 0.000 3.154 65 H HA 0.072 4.624 4.556 -0.006 0.000 0.330 65 H C -2.072 173.139 175.328 -0.196 0.000 1.033 65 H CA -1.045 54.836 56.048 -0.278 0.000 1.393 65 H CB 1.868 31.330 29.762 -0.500 0.000 1.951 65 H HN -0.223 nan 8.280 nan 0.000 0.466 66 P HA -0.292 nan 4.420 nan 0.000 0.219 66 P C 1.295 178.834 177.300 0.398 0.000 1.153 66 P CA 1.563 64.714 63.100 0.085 0.000 0.865 66 P CB -0.022 31.646 31.700 -0.052 0.000 0.788 67 F N -1.230 118.955 119.950 0.391 0.000 2.202 67 F HA -0.068 4.456 4.527 -0.005 0.000 0.301 67 F C 1.598 177.742 175.800 0.573 0.000 1.082 67 F CA 0.077 58.283 58.000 0.344 0.000 1.313 67 F CB -0.248 38.830 39.000 0.130 0.000 1.024 67 F HN -0.169 nan 8.300 nan 0.000 0.495 68 F N -0.065 120.065 119.950 0.301 0.000 2.450 68 F HA 0.532 5.057 4.527 -0.004 0.000 0.332 68 F C 0.287 176.161 175.800 0.123 0.000 1.093 68 F CA -1.572 56.521 58.000 0.154 0.000 1.003 68 F CB 1.151 40.211 39.000 0.101 0.000 1.151 68 F HN -0.364 nan 8.300 nan 0.000 0.474 69 A N 5.023 128.006 122.820 0.272 0.000 2.415 69 A HA 0.687 5.004 4.320 -0.006 0.000 0.309 69 A C -0.274 177.403 177.584 0.154 0.000 1.356 69 A CA -0.316 51.837 52.037 0.193 0.000 0.998 69 A CB -0.174 18.926 19.000 0.167 0.000 1.145 69 A HN 0.973 nan 8.150 nan 0.000 0.545 70 R N 0.803 121.395 120.500 0.154 0.000 3.429 70 R HA 0.536 4.872 4.340 -0.006 0.000 0.277 70 R C -1.311 175.068 176.300 0.132 0.000 0.978 70 R CA -0.802 55.343 56.100 0.074 0.000 0.891 70 R CB 0.136 30.483 30.300 0.078 0.000 1.299 70 R HN 1.155 nan 8.270 nan 0.000 0.541 71 F N -1.446 118.552 119.950 0.079 0.000 2.693 71 F HA 0.680 5.203 4.527 -0.006 0.000 0.309 71 F C -1.603 174.269 175.800 0.120 0.000 1.129 71 F CA -1.230 56.765 58.000 -0.008 0.000 0.948 71 F CB 1.841 40.721 39.000 -0.200 0.000 1.315 71 F HN 0.509 nan 8.300 nan 0.000 0.447 72 K N 1.928 122.542 120.400 0.357 0.000 2.182 72 K HA 0.686 5.002 4.320 -0.006 0.000 0.262 72 K C -1.814 175.045 176.600 0.430 0.000 0.957 72 K CA -1.011 55.468 56.287 0.319 0.000 0.842 72 K CB 2.267 34.872 32.500 0.175 0.000 1.099 72 K HN 0.692 nan 8.250 nan 0.000 0.438 73 L N 3.184 124.692 121.223 0.476 0.000 2.333 73 L HA 0.433 4.770 4.340 -0.006 0.000 0.280 73 L C -0.910 176.119 176.870 0.263 0.000 1.004 73 L CA -0.353 54.735 54.840 0.413 0.000 0.820 73 L CB 1.439 43.840 42.059 0.569 0.000 1.247 73 L HN 0.563 nan 8.230 nan 0.000 0.416 74 R N 5.633 126.243 120.500 0.183 0.000 2.393 74 R HA 0.749 5.085 4.340 -0.006 0.000 0.310 74 R C -1.515 174.826 176.300 0.069 0.000 0.968 74 R CA -0.548 55.658 56.100 0.177 0.000 0.867 74 R CB 0.952 31.436 30.300 0.307 0.000 1.124 74 R HN 0.788 nan 8.270 nan 0.000 0.450 75 I N 3.345 123.970 120.570 0.092 0.000 2.498 75 I HA 0.303 4.469 4.170 -0.006 0.000 0.290 75 I C -0.686 175.478 176.117 0.079 0.000 1.032 75 I CA -0.737 60.580 61.300 0.029 0.000 1.073 75 I CB 2.180 40.183 38.000 0.005 0.000 1.251 75 I HN 0.545 nan 8.210 nan 0.000 0.426 76 Q N 4.824 124.683 119.800 0.098 0.000 2.356 76 Q HA 0.682 5.018 4.340 -0.006 0.000 0.270 76 Q C -1.156 174.862 176.000 0.030 0.000 1.058 76 Q CA -0.521 55.344 55.803 0.104 0.000 0.802 76 Q CB 2.650 31.518 28.738 0.216 0.000 1.303 76 Q HN 0.841 nan 8.270 nan 0.000 0.444 77 T N -0.935 113.606 114.554 -0.021 0.000 2.804 77 T HA 0.509 4.855 4.350 -0.006 0.000 0.290 77 T C -0.349 174.367 174.700 0.026 0.000 1.099 77 T CA -0.732 61.339 62.100 -0.048 0.000 1.011 77 T CB 1.314 70.009 68.868 -0.288 0.000 1.291 77 T HN 0.455 nan 8.240 nan 0.000 0.523 78 T N 1.730 116.343 114.554 0.099 0.000 2.870 78 T HA 0.251 4.597 4.350 -0.006 0.000 0.300 78 T C 0.414 175.191 174.700 0.128 0.000 0.989 78 T CA -0.438 61.736 62.100 0.123 0.000 1.139 78 T CB 0.407 69.371 68.868 0.160 0.000 0.920 78 T HN 0.813 nan 8.240 nan 0.000 0.537 79 E N 1.535 121.787 120.200 0.086 0.000 2.565 79 E HA 0.096 4.442 4.350 -0.006 0.000 0.268 79 E C 1.385 178.047 176.600 0.102 0.000 1.000 79 E CA 0.941 57.387 56.400 0.076 0.000 0.964 79 E CB -0.258 29.473 29.700 0.053 0.000 0.955 79 E HN 0.967 nan 8.360 nan 0.000 0.459 80 G N 3.146 112.002 108.800 0.094 0.000 2.184 80 G HA2 -0.335 3.621 3.960 -0.006 0.000 0.264 80 G HA3 -0.335 3.621 3.960 -0.006 0.000 0.264 80 G C -0.310 174.692 174.900 0.169 0.000 0.975 80 G CA 0.613 45.773 45.100 0.100 0.000 0.642 80 G HN 0.662 nan 8.290 nan 0.000 0.536 81 Y N 1.101 121.413 120.300 0.020 0.000 2.363 81 Y HA 0.482 5.028 4.550 -0.006 0.000 0.325 81 Y C -0.492 175.422 175.900 0.024 0.000 0.984 81 Y CA -1.323 56.789 58.100 0.020 0.000 1.248 81 Y CB 1.145 39.618 38.460 0.021 0.000 1.116 81 Y HN 0.113 nan 8.280 nan 0.000 0.470 82 D N 8.776 129.289 120.400 0.190 0.000 2.417 82 D HA 0.029 4.666 4.640 -0.006 0.000 0.250 82 D C -1.632 174.540 176.300 -0.213 0.000 1.166 82 D CA -1.542 52.454 54.000 -0.006 0.000 0.881 82 D CB 1.934 42.767 40.800 0.055 0.000 1.164 82 D HN 0.388 nan 8.370 nan 0.000 0.467 83 P HA -0.138 nan 4.420 nan 0.000 0.220 83 P C 0.988 178.216 177.300 -0.121 0.000 1.148 83 P CA 0.943 63.881 63.100 -0.270 0.000 0.803 83 P CB 0.482 32.089 31.700 -0.155 0.000 0.782 84 K N -0.040 120.328 120.400 -0.053 0.000 2.044 84 K HA -0.170 4.146 4.320 -0.006 0.000 0.210 84 K C 1.957 178.569 176.600 0.020 0.000 1.049 84 K CA 1.713 57.996 56.287 -0.007 0.000 0.927 84 K CB -0.528 31.973 32.500 0.002 0.000 0.713 84 K HN 0.129 nan 8.250 nan 0.000 0.443 85 D N 0.523 120.951 120.400 0.047 0.000 2.104 85 D HA -0.156 4.480 4.640 -0.006 0.000 0.194 85 D C 1.941 178.323 176.300 0.137 0.000 0.994 85 D CA 1.434 55.508 54.000 0.124 0.000 0.830 85 D CB -0.209 40.736 40.800 0.243 0.000 0.959 85 D HN 0.218 nan 8.370 nan 0.000 0.452 86 A N 1.106 123.975 122.820 0.081 0.000 1.917 86 A HA -0.209 4.107 4.320 -0.006 0.000 0.219 86 A C 2.211 179.832 177.584 0.062 0.000 1.182 86 A CA 1.351 53.436 52.037 0.080 0.000 0.633 86 A CB -0.848 18.065 19.000 -0.146 0.000 0.819 86 A HN 0.260 nan 8.150 nan 0.000 0.448 87 L N -0.212 121.033 121.223 0.038 0.000 2.012 87 L HA -0.185 4.151 4.340 -0.006 0.000 0.210 87 L C 2.210 179.126 176.870 0.077 0.000 1.073 87 L CA 2.349 57.229 54.840 0.067 0.000 0.748 87 L CB -0.679 41.430 42.059 0.082 0.000 0.891 87 L HN 0.383 nan 8.230 nan 0.000 0.431 88 K N -0.347 120.096 120.400 0.071 0.000 1.975 88 K HA -0.239 4.077 4.320 -0.006 0.000 0.225 88 K C 1.896 178.536 176.600 0.066 0.000 1.050 88 K CA 1.958 58.285 56.287 0.067 0.000 0.992 88 K CB -0.571 31.968 32.500 0.064 0.000 0.738 88 K HN 0.438 nan 8.250 nan 0.000 0.446 89 N N 0.765 119.510 118.700 0.074 0.000 2.055 89 N HA -0.278 4.458 4.740 -0.006 0.000 0.200 89 N C 1.848 177.391 175.510 0.054 0.000 1.037 89 N CA 1.893 54.982 53.050 0.065 0.000 0.881 89 N CB -0.837 37.699 38.487 0.082 0.000 1.075 89 N HN 0.346 nan 8.380 nan 0.000 0.470 90 A N 0.685 123.539 122.820 0.057 0.000 2.067 90 A HA -0.247 4.070 4.320 -0.006 0.000 0.224 90 A C 2.683 180.287 177.584 0.033 0.000 1.172 90 A CA 1.963 54.024 52.037 0.039 0.000 0.662 90 A CB -0.996 18.024 19.000 0.034 0.000 0.814 90 A HN 0.574 nan 8.150 nan 0.000 0.468 91 C N -1.348 117.980 119.300 0.047 0.000 2.538 91 C HA 0.024 4.480 4.460 -0.006 0.000 0.281 91 C C 2.579 177.591 174.990 0.037 0.000 1.320 91 C CA 0.502 59.548 59.018 0.048 0.000 1.714 91 C CB -1.345 26.436 27.740 0.069 0.000 2.095 91 C HN 0.664 nan 8.230 nan 0.000 0.497 92 N N 1.370 120.093 118.700 0.038 0.000 2.021 92 N HA -0.182 4.554 4.740 -0.006 0.000 0.198 92 N C 1.956 177.480 175.510 0.023 0.000 1.041 92 N CA 1.925 54.994 53.050 0.030 0.000 0.862 92 N CB -0.739 37.766 38.487 0.031 0.000 1.048 92 N HN 0.482 nan 8.380 nan 0.000 0.427 93 S N 1.024 116.738 115.700 0.023 0.000 2.378 93 S HA -0.154 4.312 4.470 -0.006 0.000 0.229 93 S C 2.118 176.724 174.600 0.010 0.000 1.052 93 S CA 1.195 59.405 58.200 0.016 0.000 1.084 93 S CB -0.375 62.834 63.200 0.015 0.000 0.950 93 S HN 0.275 nan 8.310 nan 0.000 0.440 94 I N 1.020 121.596 120.570 0.009 0.000 2.163 94 I HA -0.224 3.942 4.170 -0.006 0.000 0.243 94 I C 2.243 178.362 176.117 0.004 0.000 1.085 94 I CA 1.571 62.872 61.300 0.001 0.000 1.347 94 I CB -0.483 37.517 38.000 0.000 0.000 1.044 94 I HN 0.381 nan 8.210 nan 0.000 0.408 95 I N 0.649 121.226 120.570 0.012 0.000 2.090 95 I HA -0.317 3.849 4.170 -0.006 0.000 0.236 95 I C 2.304 178.427 176.117 0.009 0.000 1.064 95 I CA 1.405 62.712 61.300 0.011 0.000 1.324 95 I CB -0.764 37.246 38.000 0.017 0.000 1.044 95 I HN 0.279 nan 8.210 nan 0.000 0.399 96 N N 1.459 120.166 118.700 0.012 0.000 2.069 96 N HA -0.242 4.494 4.740 -0.006 0.000 0.196 96 N C 1.702 177.218 175.510 0.010 0.000 1.024 96 N CA 1.633 54.690 53.050 0.012 0.000 0.869 96 N CB -0.437 38.058 38.487 0.013 0.000 1.035 96 N HN 0.421 nan 8.380 nan 0.000 0.434 97 K N 0.523 120.928 120.400 0.007 0.000 2.026 97 K HA -0.040 4.276 4.320 -0.006 0.000 0.208 97 K C 2.254 178.856 176.600 0.005 0.000 1.048 97 K CA 0.832 57.122 56.287 0.005 0.000 0.929 97 K CB -0.311 32.189 32.500 -0.000 0.000 0.713 97 K HN 0.152 nan 8.250 nan 0.000 0.439 98 L N 0.304 121.526 121.223 -0.001 0.000 2.046 98 L HA -0.135 4.201 4.340 -0.006 0.000 0.208 98 L C 2.592 179.463 176.870 0.002 0.000 1.077 98 L CA 1.386 56.222 54.840 -0.007 0.000 0.747 98 L CB -0.889 41.162 42.059 -0.013 0.000 0.896 98 L HN 0.371 nan 8.230 nan 0.000 0.432 99 G N -0.506 108.298 108.800 0.007 0.000 2.450 99 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.220 99 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.220 99 G C 1.709 176.623 174.900 0.023 0.000 1.130 99 G CA 0.928 46.036 45.100 0.014 0.000 0.760 99 G HN 0.492 nan 8.290 nan 0.000 0.557 100 A N 0.329 123.163 122.820 0.023 0.000 1.855 100 A HA 0.228 4.544 4.320 -0.006 0.000 0.213 100 A C 2.352 179.963 177.584 0.045 0.000 1.195 100 A CA 1.188 53.244 52.037 0.031 0.000 0.610 100 A CB -0.493 18.522 19.000 0.026 0.000 0.837 100 A HN 0.351 nan 8.150 nan 0.000 0.444 101 L N -0.138 121.108 121.223 0.038 0.000 2.013 101 L HA -0.252 4.084 4.340 -0.006 0.000 0.212 101 L C 2.595 179.512 176.870 0.078 0.000 1.073 101 L CA 2.372 57.243 54.840 0.053 0.000 0.753 101 L CB -0.297 41.772 42.059 0.016 0.000 0.890 101 L HN 0.518 nan 8.230 nan 0.000 0.432 102 K N -1.054 119.371 120.400 0.041 0.000 2.034 102 K HA -0.234 4.082 4.320 -0.006 0.000 0.214 102 K C 1.868 178.540 176.600 0.121 0.000 1.051 102 K CA 2.359 58.676 56.287 0.050 0.000 0.931 102 K CB -0.251 32.262 32.500 0.021 0.000 0.715 102 K HN 0.364 nan 8.250 nan 0.000 0.446 103 T N 1.349 115.958 114.554 0.092 0.000 2.639 103 T HA -0.090 4.256 4.350 -0.006 0.000 0.261 103 T C 1.522 176.291 174.700 0.115 0.000 1.053 103 T CA 1.495 63.652 62.100 0.094 0.000 1.158 103 T CB -0.450 68.454 68.868 0.061 0.000 0.863 103 T HN 0.301 nan 8.240 nan 0.000 0.413 104 N N 0.686 119.447 118.700 0.103 0.000 2.586 104 N HA -0.058 4.678 4.740 -0.006 0.000 0.191 104 N C 1.179 176.773 175.510 0.140 0.000 1.085 104 N CA 0.576 53.685 53.050 0.098 0.000 0.921 104 N CB -0.354 38.182 38.487 0.081 0.000 0.954 104 N HN 0.435 nan 8.380 nan 0.000 0.448 105 F N 1.191 121.163 119.950 0.036 0.000 2.243 105 F HA 0.126 4.649 4.527 -0.006 0.000 0.287 105 F C 1.969 177.827 175.800 0.096 0.000 1.067 105 F CA 0.638 58.667 58.000 0.048 0.000 1.304 105 F CB -0.093 38.911 39.000 0.006 0.000 1.087 105 F HN -0.074 nan 8.300 nan 0.000 0.513 106 E N -0.056 120.266 120.200 0.203 0.000 2.160 106 E HA -0.193 4.153 4.350 -0.006 0.000 0.195 106 E C 1.979 178.624 176.600 0.076 0.000 0.991 106 E CA 1.780 58.266 56.400 0.144 0.000 0.810 106 E CB -0.336 29.473 29.700 0.181 0.000 0.742 106 E HN 0.424 nan 8.360 nan 0.000 0.466 107 T N 1.275 115.855 114.554 0.043 0.000 2.622 107 T HA -0.169 4.177 4.350 -0.006 0.000 0.266 107 T C 1.652 176.339 174.700 -0.022 0.000 1.047 107 T CA 1.135 63.245 62.100 0.018 0.000 1.159 107 T CB -0.167 68.713 68.868 0.020 0.000 0.863 107 T HN 0.127 nan 8.240 nan 0.000 0.422 108 E N 0.093 120.255 120.200 -0.063 0.000 2.153 108 E HA -0.118 4.228 4.350 -0.006 0.000 0.194 108 E C 1.888 178.423 176.600 -0.107 0.000 0.988 108 E CA 0.600 56.943 56.400 -0.096 0.000 0.811 108 E CB -0.274 29.354 29.700 -0.121 0.000 0.746 108 E HN 0.667 nan 8.360 nan 0.000 0.466 109 W N 2.269 123.349 121.300 -0.368 0.000 2.354 109 W HA -0.147 4.509 4.660 -0.006 0.000 0.315 109 W C 0.747 177.174 176.519 -0.153 0.000 1.206 109 W CA 0.845 58.000 57.345 -0.318 0.000 1.290 109 W CB -0.184 29.063 29.460 -0.356 0.000 1.152 109 W HN -0.011 nan 8.180 nan 0.000 0.489 110 N N 1.797 120.444 118.700 -0.088 0.000 2.886 110 N HA -0.127 4.610 4.740 -0.006 0.000 0.204 110 N C -0.472 174.906 175.510 -0.220 0.000 1.727 110 N CA 1.149 54.108 53.050 -0.151 0.000 0.971 110 N CB -1.135 37.339 38.487 -0.022 0.000 1.317 110 N HN 0.323 nan 8.380 nan 0.000 0.489 111 L N -0.184 120.838 121.223 -0.336 0.000 2.472 111 L HA 0.298 4.634 4.340 -0.006 0.000 0.256 111 L C -0.777 175.939 176.870 -0.257 0.000 1.560 111 L CA -0.582 54.110 54.840 -0.247 0.000 0.805 111 L CB 0.305 42.266 42.059 -0.162 0.000 1.017 111 L HN -0.014 nan 8.230 nan 0.000 0.519 112 Q N -0.044 119.595 119.800 -0.268 0.000 3.041 112 Q HA 0.508 4.844 4.340 -0.006 0.000 0.198 112 Q C -1.143 174.762 176.000 -0.158 0.000 0.905 112 Q CA -0.517 55.160 55.803 -0.209 0.000 1.255 112 Q CB 1.109 29.708 28.738 -0.231 0.000 1.668 112 Q HN 0.319 nan 8.270 nan 0.000 0.609 113 T N -0.529 113.964 114.554 -0.102 0.000 2.637 113 T HA 0.760 5.106 4.350 -0.006 0.000 0.303 113 T C -0.584 174.090 174.700 -0.043 0.000 1.288 113 T CA -0.619 61.439 62.100 -0.070 0.000 1.040 113 T CB 1.149 69.978 68.868 -0.065 0.000 1.644 113 T HN 1.015 nan 8.240 nan 0.000 0.480 114 L N 0.000 121.205 121.223 -0.031 0.000 2.949 114 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 114 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 114 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502