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 3bbx_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.206 58.200 0.009 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 N N 1.766 120.470 118.700 0.008 0.000 2.111 2 N HA -0.115 4.625 4.740 -0.000 0.000 0.197 2 N C 0.121 175.636 175.510 0.008 0.000 1.011 2 N CA 1.896 54.951 53.050 0.007 0.000 0.880 2 N CB -0.095 38.395 38.487 0.005 0.000 1.031 2 N HN 0.583 nan 8.380 nan 0.000 0.444 3 I N -0.183 120.392 120.570 0.008 0.000 2.834 3 I HA 0.203 4.373 4.170 -0.000 0.000 0.276 3 I C -0.283 175.839 176.117 0.008 0.000 1.522 3 I CA 0.056 61.361 61.300 0.008 0.000 0.858 3 I CB 0.874 38.878 38.000 0.007 0.000 1.585 3 I HN 0.008 nan 8.210 nan 0.000 0.574 4 I N 0.556 121.132 120.570 0.010 0.000 4.505 4 I HA 0.120 4.290 4.170 -0.000 0.000 0.294 4 I C 1.752 177.876 176.117 0.010 0.000 1.144 4 I CA -0.015 61.291 61.300 0.009 0.000 1.325 4 I CB 0.345 38.350 38.000 0.008 0.000 1.663 4 I HN 0.124 nan 8.210 nan 0.000 0.454 5 K N 0.947 121.355 120.400 0.014 0.000 2.262 5 K HA 0.117 4.437 4.320 -0.000 0.000 0.200 5 K C 1.573 178.185 176.600 0.020 0.000 1.058 5 K CA 0.543 56.840 56.287 0.015 0.000 0.974 5 K CB 0.180 32.691 32.500 0.017 0.000 0.910 5 K HN 0.109 nan 8.250 nan 0.000 0.484 6 Q N 1.256 121.071 119.800 0.025 0.000 2.541 6 Q HA -0.017 4.323 4.340 -0.000 0.000 0.215 6 Q C 1.636 177.651 176.000 0.024 0.000 0.977 6 Q CA 0.442 56.265 55.803 0.033 0.000 0.934 6 Q CB 0.107 28.865 28.738 0.033 0.000 0.988 6 Q HN 0.150 nan 8.270 nan 0.000 0.521 7 L N 0.216 121.449 121.223 0.017 0.000 2.179 7 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 7 L C 1.117 177.992 176.870 0.008 0.000 1.096 7 L CA 1.749 56.595 54.840 0.011 0.000 0.779 7 L CB -0.089 41.975 42.059 0.008 0.000 0.922 7 L HN 0.165 nan 8.230 nan 0.000 0.443 8 E N -0.275 119.930 120.200 0.008 0.000 2.107 8 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 8 E C 2.138 178.741 176.600 0.005 0.000 0.982 8 E CA 0.803 57.205 56.400 0.005 0.000 0.809 8 E CB -0.154 29.548 29.700 0.003 0.000 0.756 8 E HN 0.489 nan 8.360 nan 0.000 0.459 9 Q N 0.467 120.275 119.800 0.012 0.000 2.217 9 Q HA -0.238 4.102 4.340 -0.000 0.000 0.209 9 Q C 1.707 177.711 176.000 0.006 0.000 0.988 9 Q CA 1.419 57.234 55.803 0.019 0.000 0.878 9 Q CB -0.184 28.582 28.738 0.046 0.000 0.909 9 Q HN 0.496 nan 8.270 nan 0.000 0.424 10 E N 0.825 121.026 120.200 0.002 0.000 2.102 10 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 10 E C 0.879 177.471 176.600 -0.013 0.000 0.971 10 E CA 0.323 56.717 56.400 -0.009 0.000 0.821 10 E CB 0.110 29.808 29.700 -0.003 0.000 0.777 10 E HN 0.448 nan 8.360 nan 0.000 0.460 11 Q N 0.296 120.092 119.800 -0.006 0.000 2.903 11 Q HA 0.166 4.506 4.340 -0.000 0.000 0.295 11 Q C 0.750 176.746 176.000 -0.007 0.000 1.157 11 Q CA 0.453 56.252 55.803 -0.006 0.000 0.930 11 Q CB 0.290 29.027 28.738 -0.002 0.000 1.571 11 Q HN 0.197 nan 8.270 nan 0.000 0.440 12 M N -1.289 118.303 119.600 -0.013 0.000 1.554 12 M HA 0.124 4.604 4.480 -0.000 0.000 0.221 12 M C -0.555 175.728 176.300 -0.027 0.000 0.956 12 M CA -0.134 55.158 55.300 -0.014 0.000 0.892 12 M CB 0.960 33.556 32.600 -0.007 0.000 1.799 12 M HN -0.029 nan 8.290 nan 0.000 0.677 13 K N 2.016 122.387 120.400 -0.047 0.000 2.263 13 K HA 0.284 4.604 4.320 -0.000 0.000 0.282 13 K C -0.277 176.285 176.600 -0.063 0.000 1.089 13 K CA 0.492 56.729 56.287 -0.083 0.000 0.907 13 K CB 1.194 33.593 32.500 -0.169 0.000 1.148 13 K HN 0.139 nan 8.250 nan 0.000 0.470 14 Q N 2.291 122.070 119.800 -0.034 0.000 1.936 14 Q HA 0.103 4.443 4.340 -0.000 0.000 0.196 14 Q C -1.025 174.980 176.000 0.009 0.000 0.792 14 Q CA -0.050 55.748 55.803 -0.009 0.000 0.972 14 Q CB 0.341 29.076 28.738 -0.005 0.000 1.235 14 Q HN 0.490 nan 8.270 nan 0.000 0.419 15 D N -0.769 119.631 120.400 -0.000 0.000 2.414 15 D HA 0.271 4.911 4.640 -0.000 0.000 0.259 15 D C -0.258 176.091 176.300 0.082 0.000 1.269 15 D CA -0.243 53.768 54.000 0.018 0.000 1.028 15 D CB 0.762 41.560 40.800 -0.003 0.000 1.093 15 D HN -0.075 nan 8.370 nan 0.000 0.545 16 V N 1.337 121.302 119.914 0.086 0.000 2.384 16 V HA 0.200 4.320 4.120 -0.000 0.000 0.257 16 V C -1.882 174.300 176.094 0.146 0.000 0.969 16 V CA -1.001 61.379 62.300 0.134 0.000 0.910 16 V CB 0.568 32.387 31.823 -0.008 0.000 1.150 16 V HN 0.392 nan 8.190 nan 0.000 0.481 17 P HA -0.061 nan 4.420 nan 0.000 0.217 17 P C 1.397 178.819 177.300 0.204 0.000 1.235 17 P CA 1.293 64.492 63.100 0.166 0.000 0.726 17 P CB 0.266 32.033 31.700 0.111 0.000 0.664 18 S N -3.484 112.365 115.700 0.249 0.000 2.554 18 S HA 0.131 4.601 4.470 -0.000 0.000 0.227 18 S C 0.870 175.674 174.600 0.339 0.000 1.050 18 S CA -0.071 58.255 58.200 0.210 0.000 0.927 18 S CB -0.534 62.754 63.200 0.147 0.000 0.859 18 S HN 0.155 nan 8.310 nan 0.000 0.494 19 F N 0.864 120.831 119.950 0.029 0.000 2.843 19 F HA -0.167 4.360 4.527 -0.000 0.000 0.409 19 F C 0.735 176.566 175.800 0.052 0.000 0.603 19 F CA 1.354 59.374 58.000 0.033 0.000 0.943 19 F CB -1.037 37.974 39.000 0.018 0.000 1.548 19 F HN 0.466 nan 8.300 nan 0.000 0.286 20 R N -0.049 120.593 120.500 0.237 0.000 3.118 20 R HA 0.334 4.674 4.340 -0.000 0.000 0.215 20 R C -3.201 173.186 176.300 0.146 0.000 1.651 20 R CA -0.790 55.413 56.100 0.172 0.000 1.020 20 R CB 0.242 30.632 30.300 0.151 0.000 1.526 20 R HN -0.051 nan 8.270 nan 0.000 0.485 21 P HA 0.491 nan 4.420 nan 0.000 0.306 21 P C -0.484 176.898 177.300 0.137 0.000 1.385 21 P CA -0.587 62.600 63.100 0.146 0.000 0.915 21 P CB 2.127 33.925 31.700 0.165 0.000 1.013 22 G N 2.971 111.808 108.800 0.062 0.000 2.800 22 G HA2 0.287 4.247 3.960 -0.000 0.000 0.340 22 G HA3 0.287 4.247 3.960 -0.000 0.000 0.340 22 G C -0.164 174.719 174.900 -0.029 0.000 1.089 22 G CA -0.222 44.879 45.100 0.002 0.000 1.144 22 G HN 0.458 nan 8.290 nan 0.000 0.461 23 D N 1.693 122.048 120.400 -0.076 0.000 3.801 23 D HA -0.293 4.347 4.640 -0.000 0.000 0.257 23 D C 1.585 177.866 176.300 -0.033 0.000 2.102 23 D CA 2.080 56.035 54.000 -0.074 0.000 1.019 23 D CB -0.432 40.303 40.800 -0.108 0.000 0.901 23 D HN 0.665 nan 8.370 nan 0.000 1.042 24 T N -3.101 111.431 114.554 -0.036 0.000 8.355 24 T HA -0.248 4.102 4.350 -0.000 0.000 0.394 24 T C 0.823 175.513 174.700 -0.017 0.000 1.506 24 T CA 1.037 63.122 62.100 -0.025 0.000 2.484 24 T CB -1.516 67.337 68.868 -0.025 0.000 2.953 24 T HN 0.456 nan 8.240 nan 0.000 1.294 25 V N 2.500 122.408 119.914 -0.010 0.000 2.399 25 V HA -0.004 4.116 4.120 -0.000 0.000 0.245 25 V C 1.283 177.363 176.094 -0.023 0.000 1.089 25 V CA 0.348 62.641 62.300 -0.012 0.000 1.196 25 V CB -0.238 31.584 31.823 -0.002 0.000 1.221 25 V HN 0.404 nan 8.190 nan 0.000 0.482 26 E N 2.389 122.572 120.200 -0.029 0.000 3.079 26 E HA 0.020 4.370 4.350 -0.000 0.000 0.267 26 E C 0.191 176.752 176.600 -0.065 0.000 1.509 26 E CA 0.064 56.441 56.400 -0.039 0.000 1.630 26 E CB 0.465 30.145 29.700 -0.033 0.000 1.373 26 E HN 0.539 nan 8.360 nan 0.000 0.439 27 V N 0.849 120.717 119.914 -0.076 0.000 2.743 27 V HA 0.131 4.251 4.120 -0.000 0.000 0.301 27 V C 0.239 176.229 176.094 -0.174 0.000 1.057 27 V CA -0.623 61.597 62.300 -0.133 0.000 1.006 27 V CB 1.544 33.292 31.823 -0.124 0.000 1.024 27 V HN 0.102 nan 8.190 nan 0.000 0.473 28 K N 3.944 124.160 120.400 -0.306 0.000 2.262 28 K HA 0.381 4.701 4.320 -0.000 0.000 0.282 28 K C -0.972 175.413 176.600 -0.360 0.000 1.066 28 K CA -0.394 55.705 56.287 -0.313 0.000 0.901 28 K CB 1.402 33.617 32.500 -0.475 0.000 1.089 28 K HN 0.546 nan 8.250 nan 0.000 0.476 29 V N 5.115 124.925 119.914 -0.173 0.000 2.387 29 V HA 0.021 4.141 4.120 -0.000 0.000 0.260 29 V C -0.214 175.864 176.094 -0.026 0.000 1.054 29 V CA -0.576 61.663 62.300 -0.102 0.000 0.967 29 V CB -0.405 31.384 31.823 -0.057 0.000 1.036 29 V HN 0.661 nan 8.190 nan 0.000 0.481 30 W N 4.192 125.495 121.300 0.005 0.000 2.443 30 W HA 0.259 4.919 4.660 -0.000 0.000 0.335 30 W C 0.130 176.664 176.519 0.024 0.000 1.382 30 W CA -0.005 57.361 57.345 0.036 0.000 1.305 30 W CB 0.051 29.509 29.460 -0.004 0.000 1.283 30 W HN 0.282 nan 8.180 nan 0.000 0.567 31 V N 5.538 125.615 119.914 0.272 0.000 2.459 31 V HA 0.039 4.159 4.120 -0.000 0.000 0.295 31 V C 0.784 177.010 176.094 0.220 0.000 1.029 31 V CA -0.621 61.770 62.300 0.152 0.000 0.874 31 V CB 1.649 33.514 31.823 0.070 0.000 0.985 31 V HN 0.590 nan 8.190 nan 0.000 0.438 32 V N 3.281 123.297 119.914 0.171 0.000 2.380 32 V HA -0.156 3.964 4.120 -0.000 0.000 0.251 32 V C 1.677 177.870 176.094 0.164 0.000 1.063 32 V CA 2.421 64.837 62.300 0.193 0.000 1.055 32 V CB -0.411 31.489 31.823 0.128 0.000 0.657 32 V HN 1.153 nan 8.190 nan 0.000 0.455 33 E N -1.600 118.683 120.200 0.137 0.000 3.148 33 E HA -0.290 4.060 4.350 -0.000 0.000 0.342 33 E C 0.941 177.587 176.600 0.077 0.000 1.461 33 E CA 1.716 58.187 56.400 0.118 0.000 1.588 33 E CB -1.663 28.108 29.700 0.120 0.000 1.798 33 E HN 0.597 nan 8.360 nan 0.000 0.512 34 G N -0.676 108.154 108.800 0.049 0.000 4.338 34 G HA2 0.202 4.162 3.960 -0.000 0.000 0.195 34 G HA3 0.202 4.162 3.960 -0.000 0.000 0.195 34 G C 0.269 175.172 174.900 0.004 0.000 1.164 34 G CA 0.862 45.977 45.100 0.025 0.000 0.872 34 G HN 1.533 nan 8.290 nan 0.000 0.301 35 S N -0.657 115.047 115.700 0.008 0.000 3.795 35 S HA -0.043 4.427 4.470 -0.000 0.000 0.682 35 S C -0.327 174.270 174.600 -0.005 0.000 1.792 35 S CA 1.361 59.559 58.200 -0.003 0.000 1.892 35 S CB -0.362 62.828 63.200 -0.017 0.000 0.343 35 S HN 0.702 nan 8.310 nan 0.000 1.341 36 K N 1.326 121.721 120.400 -0.007 0.000 2.303 36 K HA 0.561 4.881 4.320 -0.000 0.000 0.233 36 K C 0.695 177.289 176.600 -0.010 0.000 1.046 36 K CA -0.414 55.869 56.287 -0.006 0.000 0.895 36 K CB 0.960 33.458 32.500 -0.004 0.000 1.220 36 K HN 0.777 nan 8.250 nan 0.000 0.470 37 K N -0.256 120.139 120.400 -0.008 0.000 1.699 37 K HA -0.289 4.031 4.320 -0.000 0.000 0.127 37 K C 0.918 177.510 176.600 -0.013 0.000 1.157 37 K CA 1.403 57.685 56.287 -0.009 0.000 0.341 37 K CB -1.268 31.227 32.500 -0.009 0.000 0.645 37 K HN 0.624 nan 8.250 nan 0.000 0.848 38 R N 1.675 122.164 120.500 -0.017 0.000 2.879 38 R HA 0.520 4.860 4.340 -0.000 0.000 0.219 38 R C -0.199 176.081 176.300 -0.034 0.000 1.167 38 R CA 0.216 56.302 56.100 -0.024 0.000 1.062 38 R CB -0.743 29.541 30.300 -0.026 0.000 1.093 38 R HN 0.473 nan 8.270 nan 0.000 0.510 39 L N -0.318 120.875 121.223 -0.050 0.000 0.762 39 L HA -0.224 4.116 4.340 -0.000 0.000 0.363 39 L C 0.797 177.622 176.870 -0.075 0.000 1.004 39 L CA 0.979 55.772 54.840 -0.079 0.000 1.223 39 L CB -0.885 41.125 42.059 -0.080 0.000 0.295 39 L HN 0.759 nan 8.230 nan 0.000 0.182 40 Q N 2.672 122.404 119.800 -0.114 0.000 2.606 40 Q HA 0.514 4.854 4.340 -0.000 0.000 0.215 40 Q C 1.013 176.927 176.000 -0.143 0.000 0.908 40 Q CA 0.901 56.659 55.803 -0.075 0.000 0.908 40 Q CB 0.892 29.601 28.738 -0.048 0.000 1.120 40 Q HN 1.596 nan 8.270 nan 0.000 0.628 41 A N 0.158 122.754 122.820 -0.374 0.000 6.890 41 A HA -0.133 4.187 4.320 -0.000 0.000 0.242 41 A C -0.790 176.487 177.584 -0.512 0.000 2.184 41 A CA 0.953 52.615 52.037 -0.625 0.000 0.705 41 A CB -1.655 17.186 19.000 -0.264 0.000 0.983 41 A HN 0.781 nan 8.150 nan 0.000 0.384 42 F N -2.451 117.541 119.950 0.069 0.000 2.925 42 F HA 0.736 5.263 4.527 -0.000 0.000 0.347 42 F C -0.673 175.332 175.800 0.342 0.000 1.187 42 F CA -0.666 57.415 58.000 0.135 0.000 1.189 42 F CB 0.751 39.770 39.000 0.032 0.000 1.479 42 F HN 0.640 nan 8.300 nan 0.000 0.645 43 E N 1.189 121.684 120.200 0.491 0.000 2.393 43 E HA 0.780 5.130 4.350 -0.000 0.000 0.273 43 E C -0.461 176.298 176.600 0.264 0.000 0.918 43 E CA -0.885 55.784 56.400 0.448 0.000 0.773 43 E CB 3.017 32.876 29.700 0.264 0.000 1.275 43 E HN 0.877 nan 8.360 nan 0.000 0.451 44 G N -0.434 108.412 108.800 0.076 0.000 3.251 44 G HA2 0.608 4.568 3.960 -0.000 0.000 0.248 44 G HA3 0.608 4.568 3.960 -0.000 0.000 0.248 44 G C -1.181 173.724 174.900 0.007 0.000 1.320 44 G CA -0.421 44.685 45.100 0.011 0.000 0.982 44 G HN 0.202 nan 8.290 nan 0.000 0.575 45 V N 0.387 120.299 119.914 -0.003 0.000 2.482 45 V HA 0.336 4.456 4.120 -0.000 0.000 0.295 45 V C 0.370 176.456 176.094 -0.013 0.000 1.026 45 V CA -0.758 61.564 62.300 0.036 0.000 0.856 45 V CB 1.232 33.153 31.823 0.163 0.000 1.001 45 V HN 0.572 nan 8.190 nan 0.000 0.424 46 V N 6.857 126.754 119.914 -0.028 0.000 2.790 46 V HA -0.000 4.120 4.120 -0.000 0.000 0.304 46 V C 0.242 176.328 176.094 -0.014 0.000 1.142 46 V CA 1.181 63.458 62.300 -0.038 0.000 1.282 46 V CB 0.279 32.084 31.823 -0.032 0.000 0.877 46 V HN 0.662 nan 8.190 nan 0.000 0.504 47 I N 4.691 125.250 120.570 -0.019 0.000 3.217 47 I HA 0.738 4.908 4.170 -0.000 0.000 0.308 47 I C 0.756 176.869 176.117 -0.006 0.000 1.091 47 I CA -0.246 61.052 61.300 -0.004 0.000 1.013 47 I CB 1.649 39.648 38.000 -0.001 0.000 1.250 47 I HN 0.598 nan 8.210 nan 0.000 0.496 48 A N 1.332 124.150 122.820 -0.003 0.000 1.817 48 A HA 0.596 4.916 4.320 -0.000 0.000 0.204 48 A C 0.383 177.951 177.584 -0.027 0.000 1.741 48 A CA -0.022 52.005 52.037 -0.017 0.000 1.196 48 A CB 0.224 19.215 19.000 -0.016 0.000 1.211 48 A HN 0.672 nan 8.150 nan 0.000 0.450 49 I N -0.783 119.783 120.570 -0.006 0.000 8.673 49 I HA -0.169 4.001 4.170 -0.000 0.000 0.126 49 I C -0.972 175.128 176.117 -0.029 0.000 1.860 49 I CA 0.651 61.961 61.300 0.016 0.000 2.038 49 I CB -0.430 37.595 38.000 0.042 0.000 3.874 49 I HN 0.677 nan 8.210 nan 0.000 0.169 50 R N 2.737 123.287 120.500 0.084 0.000 3.170 50 R HA 0.441 4.781 4.340 -0.000 0.000 0.257 50 R C -0.584 175.743 176.300 0.046 0.000 1.139 50 R CA -0.885 55.264 56.100 0.080 0.000 1.158 50 R CB 0.492 30.710 30.300 -0.137 0.000 1.269 50 R HN 0.696 nan 8.270 nan 0.000 0.459 51 N N 1.432 120.138 118.700 0.011 0.000 2.599 51 N HA 0.448 5.188 4.740 -0.000 0.000 0.147 51 N C -0.820 174.541 175.510 -0.247 0.000 1.447 51 N CA -0.490 52.448 53.050 -0.187 0.000 1.107 51 N CB 0.541 38.918 38.487 -0.183 0.000 1.169 51 N HN 0.628 nan 8.380 nan 0.000 0.388 52 R N -0.386 119.988 120.500 -0.210 0.000 7.093 52 R HA 0.150 4.490 4.340 -0.000 0.000 0.264 52 R C -1.857 174.185 176.300 -0.431 0.000 0.827 52 R CA -0.063 55.962 56.100 -0.125 0.000 1.788 52 R CB -0.570 29.681 30.300 -0.081 0.000 1.201 52 R HN 0.609 nan 8.270 nan 0.000 0.847 53 G N 4.670 113.161 108.800 -0.515 0.000 2.922 53 G HA2 0.532 4.492 3.960 -0.000 0.000 0.335 53 G HA3 0.532 4.492 3.960 -0.000 0.000 0.335 53 G C -0.310 174.061 174.900 -0.882 0.000 1.016 53 G CA -0.246 44.267 45.100 -0.978 0.000 1.306 53 G HN 0.383 nan 8.290 nan 0.000 0.465 54 L N -0.230 120.377 121.223 -1.026 0.000 2.311 54 L HA 0.461 4.801 4.340 -0.000 0.000 0.245 54 L C 0.808 177.642 176.870 -0.061 0.000 1.181 54 L CA -1.401 53.194 54.840 -0.408 0.000 1.167 54 L CB 0.899 42.819 42.059 -0.231 0.000 1.646 54 L HN 0.337 nan 8.230 nan 0.000 0.491 55 H N 1.243 120.273 119.070 -0.067 0.000 2.307 55 H HA -0.185 4.371 4.556 -0.000 0.000 0.327 55 H C 1.151 176.527 175.328 0.081 0.000 0.737 55 H CA 0.603 56.656 56.048 0.008 0.000 1.164 55 H CB -0.871 28.880 29.762 -0.020 0.000 1.470 55 H HN 0.699 nan 8.280 nan 0.000 0.552 56 S N 0.270 116.165 115.700 0.326 0.000 4.157 56 S HA -0.398 4.072 4.470 -0.000 0.000 0.521 56 S C 0.975 175.759 174.600 0.306 0.000 1.858 56 S CA 2.106 60.456 58.200 0.251 0.000 4.242 56 S CB -1.676 61.597 63.200 0.120 0.000 0.300 56 S HN 1.467 nan 8.310 nan 0.000 0.454 57 A N 1.554 124.476 122.820 0.169 0.000 2.524 57 A HA 0.406 4.726 4.320 -0.000 0.000 0.271 57 A C 0.319 178.034 177.584 0.219 0.000 1.097 57 A CA 0.514 52.631 52.037 0.133 0.000 0.791 57 A CB -1.117 17.903 19.000 0.033 0.000 1.028 57 A HN 0.689 nan 8.150 nan 0.000 0.518 58 F N 2.407 122.335 119.950 -0.036 0.000 2.913 58 F HA 0.044 4.571 4.527 -0.000 0.000 0.306 58 F C 1.073 176.818 175.800 -0.092 0.000 1.205 58 F CA -0.261 57.707 58.000 -0.053 0.000 1.359 58 F CB 0.192 39.167 39.000 -0.042 0.000 1.260 58 F HN 0.494 nan 8.300 nan 0.000 0.545 59 T N 1.869 116.375 114.554 -0.080 0.000 2.891 59 T HA 0.245 4.595 4.350 -0.000 0.000 0.258 59 T C 0.384 174.928 174.700 -0.260 0.000 0.942 59 T CA 0.159 61.978 62.100 -0.469 0.000 1.200 59 T CB -0.539 67.795 68.868 -0.891 0.000 0.922 59 T HN 0.313 nan 8.240 nan 0.000 0.585 60 V N 0.925 120.794 119.914 -0.076 0.000 3.583 60 V HA 0.526 4.646 4.120 -0.000 0.000 0.319 60 V C -0.885 175.219 176.094 0.017 0.000 1.768 60 V CA -1.706 60.571 62.300 -0.039 0.000 0.917 60 V CB 0.611 32.377 31.823 -0.094 0.000 0.935 60 V HN 0.606 nan 8.190 nan 0.000 0.482 61 R N 0.065 120.559 120.500 -0.010 0.000 2.994 61 R HA -0.125 4.215 4.340 -0.000 0.000 0.267 61 R C -0.420 175.900 176.300 0.033 0.000 0.914 61 R CA 0.495 56.610 56.100 0.025 0.000 0.668 61 R CB -1.564 28.768 30.300 0.053 0.000 1.524 61 R HN 0.700 nan 8.270 nan 0.000 0.478 62 K N 1.966 122.374 120.400 0.013 0.000 2.395 62 K HA 0.057 4.377 4.320 -0.000 0.000 0.283 62 K C 0.456 177.083 176.600 0.046 0.000 1.068 62 K CA 0.250 56.563 56.287 0.044 0.000 1.039 62 K CB 0.271 32.778 32.500 0.012 0.000 0.924 62 K HN 0.201 nan 8.250 nan 0.000 0.468 63 I N 1.795 122.412 120.570 0.077 0.000 2.519 63 I HA -0.020 4.150 4.170 -0.000 0.000 0.287 63 I C 0.630 176.788 176.117 0.067 0.000 1.047 63 I CA 0.361 61.698 61.300 0.062 0.000 1.381 63 I CB 1.591 39.633 38.000 0.069 0.000 1.417 63 I HN 0.370 nan 8.210 nan 0.000 0.540 64 S N 5.497 121.219 115.700 0.037 0.000 2.669 64 S HA 0.406 4.876 4.470 -0.000 0.000 0.315 64 S C -0.618 173.995 174.600 0.022 0.000 1.106 64 S CA -0.701 57.517 58.200 0.030 0.000 1.107 64 S CB 0.040 63.247 63.200 0.012 0.000 0.990 64 S HN 0.545 nan 8.310 nan 0.000 0.471 65 N N 2.676 121.393 118.700 0.029 0.000 2.456 65 N HA 0.504 5.244 4.740 -0.000 0.000 0.288 65 N C 0.523 176.037 175.510 0.008 0.000 1.059 65 N CA -0.145 52.916 53.050 0.019 0.000 0.946 65 N CB 1.700 40.204 38.487 0.030 0.000 1.150 65 N HN 0.749 nan 8.380 nan 0.000 0.479 66 G N 1.069 109.870 108.800 0.002 0.000 3.651 66 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.279 66 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.279 66 G C -0.247 174.651 174.900 -0.003 0.000 1.024 66 G CA -0.341 44.758 45.100 -0.001 0.000 0.813 66 G HN 0.715 nan 8.290 nan 0.000 0.518 67 E N 0.643 120.842 120.200 -0.002 0.000 2.603 67 E HA 0.307 4.657 4.350 -0.000 0.000 0.242 67 E C 1.444 178.042 176.600 -0.004 0.000 1.083 67 E CA 0.167 56.565 56.400 -0.003 0.000 0.950 67 E CB -0.019 29.681 29.700 -0.000 0.000 0.952 67 E HN 0.289 nan 8.360 nan 0.000 0.498 68 G N 2.529 111.327 108.800 -0.004 0.000 3.718 68 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.224 68 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.224 68 G C 0.671 175.568 174.900 -0.005 0.000 1.328 68 G CA 0.636 45.734 45.100 -0.004 0.000 0.974 68 G HN 0.536 nan 8.290 nan 0.000 0.579 69 V N -0.982 118.927 119.914 -0.007 0.000 5.082 69 V HA 0.678 4.798 4.120 -0.000 0.000 0.154 69 V C 0.308 176.397 176.094 -0.007 0.000 0.918 69 V CA 0.708 63.003 62.300 -0.008 0.000 1.435 69 V CB 1.327 33.144 31.823 -0.009 0.000 2.319 69 V HN 0.479 nan 8.190 nan 0.000 0.393 70 E N 0.599 120.793 120.200 -0.010 0.000 2.349 70 E HA 0.470 4.820 4.350 -0.000 0.000 0.290 70 E C -1.579 175.015 176.600 -0.010 0.000 0.901 70 E CA -0.528 55.867 56.400 -0.008 0.000 0.800 70 E CB 1.210 30.906 29.700 -0.007 0.000 1.303 70 E HN 0.441 nan 8.360 nan 0.000 0.397 71 R N -0.634 119.863 120.500 -0.005 0.000 3.415 71 R HA -0.120 4.220 4.340 -0.000 0.000 0.423 71 R C -0.265 176.035 176.300 -0.001 0.000 0.781 71 R CA 0.537 56.637 56.100 -0.000 0.000 1.292 71 R CB -1.819 28.480 30.300 -0.001 0.000 2.124 71 R HN 0.760 nan 8.270 nan 0.000 0.482 72 V N -0.524 119.404 119.914 0.023 0.000 3.014 72 V HA -0.038 4.082 4.120 -0.000 0.000 0.277 72 V C 0.530 176.673 176.094 0.081 0.000 1.455 72 V CA 0.720 63.057 62.300 0.062 0.000 1.467 72 V CB -0.037 31.825 31.823 0.064 0.000 0.913 72 V HN 0.504 nan 8.190 nan 0.000 0.529 73 F N 3.782 123.742 119.950 0.017 0.000 2.469 73 F HA 0.521 5.048 4.527 -0.000 0.000 0.332 73 F C 0.562 176.388 175.800 0.044 0.000 1.103 73 F CA -1.088 56.930 58.000 0.029 0.000 0.979 73 F CB 1.902 40.918 39.000 0.026 0.000 1.137 73 F HN 0.641 nan 8.300 nan 0.000 0.463 74 Q N 4.718 124.800 119.800 0.470 0.000 2.788 74 Q HA 0.186 4.526 4.340 -0.000 0.000 0.278 74 Q C -0.734 175.452 176.000 0.309 0.000 1.126 74 Q CA -0.388 55.577 55.803 0.270 0.000 1.017 74 Q CB 0.429 29.298 28.738 0.217 0.000 1.219 74 Q HN 0.487 nan 8.270 nan 0.000 0.503 75 T N 2.458 117.072 114.554 0.100 0.000 2.738 75 T HA 0.163 4.513 4.350 -0.000 0.000 0.294 75 T C 0.601 175.372 174.700 0.117 0.000 0.914 75 T CA -0.157 61.890 62.100 -0.088 0.000 1.052 75 T CB 0.146 68.742 68.868 -0.455 0.000 0.897 75 T HN 0.375 nan 8.240 nan 0.000 0.522 76 H N 1.555 120.601 119.070 -0.039 0.000 2.411 76 H HA 0.035 4.591 4.556 -0.000 0.000 0.386 76 H C 1.117 176.454 175.328 0.015 0.000 2.052 76 H CA -0.629 55.428 56.048 0.016 0.000 1.421 76 H CB 0.394 30.173 29.762 0.029 0.000 1.571 76 H HN 0.472 nan 8.280 nan 0.000 0.537 77 S N -0.326 115.495 115.700 0.202 0.000 2.591 77 S HA 0.056 4.526 4.470 -0.000 0.000 0.235 77 S C -1.641 172.996 174.600 0.062 0.000 1.074 77 S CA -0.230 58.032 58.200 0.102 0.000 0.925 77 S CB -0.422 62.824 63.200 0.076 0.000 0.818 77 S HN 0.490 nan 8.310 nan 0.000 0.535 78 P HA 0.081 nan 4.420 nan 0.000 0.165 78 P C 0.172 177.489 177.300 0.027 0.000 1.190 78 P CA 0.811 63.941 63.100 0.050 0.000 1.111 78 P CB -0.559 31.189 31.700 0.079 0.000 1.648 79 V N -0.775 119.147 119.914 0.013 0.000 0.382 79 V HA -0.258 3.862 4.120 -0.000 0.000 0.092 79 V C 1.003 177.101 176.094 0.007 0.000 2.752 79 V CA 1.543 63.847 62.300 0.007 0.000 3.819 79 V CB -1.733 30.094 31.823 0.007 0.000 1.073 79 V HN 0.331 nan 8.190 nan 0.000 1.130 80 V N 4.305 124.220 119.914 0.001 0.000 2.525 80 V HA 0.531 4.651 4.120 -0.000 0.000 0.326 80 V C -0.387 175.715 176.094 0.014 0.000 1.477 80 V CA 0.933 63.239 62.300 0.009 0.000 1.579 80 V CB -0.452 31.375 31.823 0.007 0.000 1.489 80 V HN 0.892 nan 8.190 nan 0.000 0.541 81 D N 1.341 121.755 120.400 0.024 0.000 2.205 81 D HA -0.061 4.579 4.640 -0.000 0.000 0.168 81 D C 0.043 176.370 176.300 0.046 0.000 1.167 81 D CA 0.087 54.115 54.000 0.047 0.000 0.834 81 D CB 0.578 41.371 40.800 -0.012 0.000 2.599 81 D HN 0.304 nan 8.370 nan 0.000 0.497 82 S N 2.254 117.992 115.700 0.064 0.000 3.397 82 S HA 0.263 4.733 4.470 -0.000 0.000 0.242 82 S C 0.877 175.508 174.600 0.052 0.000 1.173 82 S CA -0.085 58.130 58.200 0.025 0.000 1.225 82 S CB -1.487 61.669 63.200 -0.074 0.000 1.188 82 S HN 0.560 nan 8.310 nan 0.000 0.459 83 I N -1.294 119.307 120.570 0.051 0.000 8.852 83 I HA -0.229 3.941 4.170 -0.000 0.000 0.127 83 I C 1.086 177.242 176.117 0.064 0.000 1.864 83 I CA 0.161 61.490 61.300 0.049 0.000 2.037 83 I CB -1.534 36.487 38.000 0.035 0.000 3.909 83 I HN 0.269 nan 8.210 nan 0.000 0.169 84 S N 2.548 118.276 115.700 0.047 0.000 2.474 84 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 84 S C 1.780 176.403 174.600 0.040 0.000 0.997 84 S CA 0.851 59.073 58.200 0.037 0.000 0.949 84 S CB -0.045 63.184 63.200 0.048 0.000 0.766 84 S HN 0.530 nan 8.310 nan 0.000 0.517 85 V N 0.953 120.897 119.914 0.050 0.000 2.477 85 V HA -0.374 3.746 4.120 -0.000 0.000 0.221 85 V C 1.027 177.141 176.094 0.034 0.000 1.048 85 V CA 1.872 64.198 62.300 0.044 0.000 1.076 85 V CB -0.766 31.093 31.823 0.060 0.000 1.004 85 V HN 0.523 nan 8.190 nan 0.000 0.476 86 K N 0.853 121.269 120.400 0.026 0.000 2.312 86 K HA 0.446 4.766 4.320 -0.000 0.000 0.287 86 K C -0.234 176.367 176.600 0.002 0.000 1.062 86 K CA -0.259 56.034 56.287 0.009 0.000 0.934 86 K CB 0.732 33.228 32.500 -0.007 0.000 1.027 86 K HN 0.316 nan 8.250 nan 0.000 0.478 87 R N 2.475 122.981 120.500 0.009 0.000 2.371 87 R HA 0.207 4.547 4.340 -0.000 0.000 0.312 87 R C 0.468 176.771 176.300 0.005 0.000 0.980 87 R CA -0.518 55.589 56.100 0.012 0.000 0.867 87 R CB 1.167 31.484 30.300 0.028 0.000 1.163 87 R HN 0.383 nan 8.270 nan 0.000 0.492 88 R N 1.138 121.636 120.500 -0.004 0.000 2.191 88 R HA 0.268 4.608 4.340 -0.000 0.000 0.196 88 R C 0.417 176.714 176.300 -0.005 0.000 0.991 88 R CA 0.542 56.638 56.100 -0.006 0.000 1.075 88 R CB 0.452 30.744 30.300 -0.014 0.000 1.040 88 R HN 0.664 nan 8.270 nan 0.000 0.526 89 G N 0.238 109.034 108.800 -0.006 0.000 2.394 89 G HA2 0.436 4.396 3.960 -0.000 0.000 0.298 89 G HA3 0.436 4.396 3.960 -0.000 0.000 0.298 89 G C 0.758 175.656 174.900 -0.003 0.000 1.087 89 G CA 0.260 45.355 45.100 -0.007 0.000 1.035 89 G HN 0.360 nan 8.290 nan 0.000 0.420 90 A N 2.969 125.789 122.820 -0.001 0.000 2.200 90 A HA 0.037 4.357 4.320 -0.000 0.000 0.210 90 A C 1.631 179.216 177.584 0.002 0.000 1.266 90 A CA 2.663 54.702 52.037 0.004 0.000 0.839 90 A CB -0.669 18.333 19.000 0.003 0.000 0.813 90 A HN 1.002 nan 8.150 nan 0.000 0.520 91 V N -3.406 116.505 119.914 -0.005 0.000 5.865 91 V HA 0.367 4.487 4.120 -0.000 0.000 0.079 91 V C 0.673 176.750 176.094 -0.029 0.000 0.839 91 V CA 0.102 62.393 62.300 -0.014 0.000 1.257 91 V CB -0.607 31.215 31.823 -0.002 0.000 2.236 91 V HN 0.876 nan 8.190 nan 0.000 0.481 92 R N 1.526 122.012 120.500 -0.023 0.000 2.728 92 R HA -0.185 4.155 4.340 -0.000 0.000 0.283 92 R C -0.660 175.613 176.300 -0.045 0.000 0.956 92 R CA 0.455 56.540 56.100 -0.026 0.000 0.785 92 R CB -1.090 29.198 30.300 -0.020 0.000 2.035 92 R HN 0.598 nan 8.270 nan 0.000 0.510 93 K N 2.703 123.069 120.400 -0.056 0.000 2.240 93 K HA 0.325 4.645 4.320 -0.000 0.000 0.271 93 K C 1.149 177.718 176.600 -0.053 0.000 1.018 93 K CA 0.104 56.338 56.287 -0.088 0.000 0.874 93 K CB 1.578 33.990 32.500 -0.147 0.000 1.098 93 K HN 0.533 nan 8.250 nan 0.000 0.458 94 A N 4.070 126.862 122.820 -0.046 0.000 1.952 94 A HA -0.174 4.146 4.320 -0.000 0.000 0.206 94 A C 1.334 178.910 177.584 -0.014 0.000 1.213 94 A CA 1.454 53.476 52.037 -0.024 0.000 0.690 94 A CB -0.230 18.758 19.000 -0.021 0.000 0.854 94 A HN 0.698 nan 8.150 nan 0.000 0.485 95 K N -0.499 119.898 120.400 -0.005 0.000 2.827 95 K HA 0.358 4.678 4.320 -0.000 0.000 0.222 95 K C -0.321 176.292 176.600 0.022 0.000 1.114 95 K CA -0.212 56.082 56.287 0.011 0.000 1.206 95 K CB -0.670 31.841 32.500 0.019 0.000 1.035 95 K HN 0.412 nan 8.250 nan 0.000 0.464 96 L N -0.135 121.084 121.223 -0.006 0.000 5.820 96 L HA -0.360 3.980 4.340 -0.000 0.000 0.267 96 L C -0.589 176.277 176.870 -0.006 0.000 1.167 96 L CA 1.143 55.970 54.840 -0.023 0.000 1.356 96 L CB -0.749 41.340 42.059 0.050 0.000 2.143 96 L HN 0.321 nan 8.230 nan 0.000 0.883 97 Y N 0.658 121.025 120.300 0.111 0.000 3.199 97 Y HA -0.017 4.532 4.550 -0.000 0.000 0.352 97 Y C 0.596 176.711 175.900 0.358 0.000 1.257 97 Y CA 2.102 60.320 58.100 0.197 0.000 1.562 97 Y CB -0.222 38.398 38.460 0.266 0.000 1.186 97 Y HN 0.443 nan 8.280 nan 0.000 0.628 98 Y N 0.249 120.636 120.300 0.146 0.000 3.347 98 Y HA -0.169 4.381 4.550 -0.000 0.000 0.206 98 Y C -0.104 175.808 175.900 0.021 0.000 1.614 98 Y CA -0.388 57.761 58.100 0.083 0.000 1.485 98 Y CB -1.749 36.755 38.460 0.073 0.000 1.540 98 Y HN 0.492 nan 8.280 nan 0.000 0.530 99 L N 2.172 123.410 121.223 0.024 0.000 2.865 99 L HA 0.359 4.699 4.340 -0.000 0.000 0.233 99 L C 0.668 177.531 176.870 -0.013 0.000 1.320 99 L CA -0.241 54.594 54.840 -0.008 0.000 1.225 99 L CB -0.208 41.808 42.059 -0.071 0.000 1.542 99 L HN 0.199 nan 8.230 nan 0.000 0.432 100 R N 0.472 120.979 120.500 0.012 0.000 2.891 100 R HA 0.273 4.613 4.340 -0.000 0.000 0.248 100 R C -0.264 176.043 176.300 0.011 0.000 1.439 100 R CA 0.071 56.175 56.100 0.006 0.000 1.288 100 R CB -0.182 30.130 30.300 0.020 0.000 1.212 100 R HN 0.398 nan 8.270 nan 0.000 0.605 101 E N 2.147 122.347 120.200 0.001 0.000 2.939 101 E HA 0.076 4.426 4.350 -0.000 0.000 0.215 101 E C -0.679 175.921 176.600 -0.000 0.000 1.025 101 E CA -0.463 55.938 56.400 0.002 0.000 1.259 101 E CB 0.647 30.347 29.700 -0.001 0.000 1.228 101 E HN 0.379 nan 8.360 nan 0.000 0.443 102 R N 1.088 121.589 120.500 0.001 0.000 3.908 102 R HA -0.043 4.297 4.340 -0.000 0.000 0.299 102 R C -0.512 175.788 176.300 0.000 0.000 0.624 102 R CA 0.611 56.711 56.100 0.000 0.000 0.997 102 R CB -0.896 29.405 30.300 0.002 0.000 0.917 102 R HN -0.054 nan 8.270 nan 0.000 0.339 103 T N 0.926 115.479 114.554 -0.002 0.000 3.867 103 T HA 0.133 4.483 4.350 -0.000 0.000 0.308 103 T C 0.165 174.863 174.700 -0.003 0.000 0.716 103 T CA -0.731 61.368 62.100 -0.002 0.000 1.031 103 T CB 1.391 70.258 68.868 -0.001 0.000 1.062 103 T HN 0.641 nan 8.240 nan 0.000 0.482 104 G N 3.179 111.977 108.800 -0.003 0.000 2.327 104 G HA2 0.478 4.438 3.960 -0.000 0.000 0.278 104 G HA3 0.478 4.438 3.960 -0.000 0.000 0.278 104 G C 0.127 175.025 174.900 -0.004 0.000 1.145 104 G CA 0.241 45.339 45.100 -0.004 0.000 1.097 104 G HN 0.855 nan 8.290 nan 0.000 0.430 105 K N -0.055 120.342 120.400 -0.005 0.000 2.614 105 K HA 0.552 4.872 4.320 -0.000 0.000 0.292 105 K C 1.129 177.726 176.600 -0.005 0.000 0.786 105 K CA -0.233 56.051 56.287 -0.004 0.000 0.624 105 K CB -0.211 32.287 32.500 -0.004 0.000 1.281 105 K HN 0.300 nan 8.250 nan 0.000 0.356 106 A N 0.186 123.003 122.820 -0.005 0.000 2.259 106 A HA 0.237 4.557 4.320 -0.000 0.000 0.212 106 A C 1.097 178.678 177.584 -0.006 0.000 1.178 106 A CA 1.155 53.189 52.037 -0.005 0.000 0.734 106 A CB -1.134 17.864 19.000 -0.004 0.000 0.774 106 A HN 0.611 nan 8.150 nan 0.000 0.481 107 A N 1.057 123.874 122.820 -0.006 0.000 2.990 107 A HA 0.478 4.798 4.320 -0.000 0.000 0.282 107 A C 0.315 177.893 177.584 -0.009 0.000 1.688 107 A CA -0.685 51.348 52.037 -0.007 0.000 1.391 107 A CB -0.458 18.539 19.000 -0.006 0.000 1.112 107 A HN 0.470 nan 8.150 nan 0.000 0.588 108 R N 0.713 121.207 120.500 -0.010 0.000 2.784 108 R HA 0.214 4.554 4.340 -0.000 0.000 0.266 108 R C 0.317 176.608 176.300 -0.015 0.000 1.044 108 R CA -0.251 55.841 56.100 -0.012 0.000 1.151 108 R CB 0.293 30.586 30.300 -0.011 0.000 1.037 108 R HN 0.433 nan 8.270 nan 0.000 0.478 109 I N 2.194 122.753 120.570 -0.019 0.000 3.257 109 I HA 0.058 4.228 4.170 -0.000 0.000 0.325 109 I C -0.009 176.092 176.117 -0.026 0.000 1.287 109 I CA -0.273 61.011 61.300 -0.026 0.000 1.263 109 I CB -1.024 36.956 38.000 -0.033 0.000 1.550 109 I HN 0.520 nan 8.210 nan 0.000 0.505 110 K N 2.655 123.043 120.400 -0.020 0.000 2.419 110 K HA -0.193 4.127 4.320 -0.000 0.000 0.258 110 K C 0.746 177.334 176.600 -0.020 0.000 1.089 110 K CA 0.682 56.959 56.287 -0.017 0.000 1.180 110 K CB 0.590 33.081 32.500 -0.014 0.000 0.778 110 K HN 0.539 nan 8.250 nan 0.000 0.492 111 E N 3.166 123.355 120.200 -0.018 0.000 3.788 111 E HA 0.285 4.635 4.350 -0.000 0.000 0.520 111 E C -0.449 176.143 176.600 -0.013 0.000 0.441 111 E CA -1.045 55.344 56.400 -0.018 0.000 3.107 111 E CB 0.187 29.878 29.700 -0.016 0.000 2.281 111 E HN 0.276 nan 8.360 nan 0.000 0.492 112 R N 0.315 120.810 120.500 -0.009 0.000 1.602 112 R HA -0.117 4.223 4.340 -0.000 0.000 0.389 112 R C -1.486 174.811 176.300 -0.004 0.000 1.286 112 R CA 0.212 56.309 56.100 -0.005 0.000 1.170 112 R CB -1.030 29.267 30.300 -0.004 0.000 3.387 112 R HN 0.466 nan 8.270 nan 0.000 0.484 113 L N 4.378 125.601 121.223 -0.000 0.000 2.628 113 L HA 0.362 4.702 4.340 -0.000 0.000 0.258 113 L C -0.965 175.909 176.870 0.006 0.000 1.027 113 L CA -0.312 54.529 54.840 0.002 0.000 0.910 113 L CB 1.198 43.258 42.059 0.002 0.000 1.157 113 L HN 0.615 nan 8.230 nan 0.000 0.452 114 N N 0.000 118.703 118.700 0.006 0.000 1.763 114 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 114 N CA 0.000 53.054 53.050 0.008 0.000 0.885 114 N CB 0.000 38.491 38.487 0.006 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667