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 1xd5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDRLNSGHQL DTGGSLAEGG YLFIIQNDcN LVLYDNNRAV WASGTNGKAS DATA SEQUENCE GcVLKMQNDG NLVIYSGSRA IWASNTNRQN GNYYLILQRD RNVVIYDNSN DATA SEQUENCE NAIWATHTNV GN 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 0.000 174.641 174.600 0.068 0.000 1.055 1 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1 S CB 0.000 63.218 63.200 0.030 0.000 0.593 2 D N 1.105 121.544 120.400 0.065 0.000 2.349 2 D HA 0.176 4.816 4.640 -0.000 0.000 0.214 2 D C 0.589 176.955 176.300 0.109 0.000 1.063 2 D CA -0.006 54.047 54.000 0.089 0.000 0.847 2 D CB -0.077 40.769 40.800 0.076 0.000 0.933 2 D HN 0.670 nan 8.370 nan 0.000 0.513 3 R N -0.886 119.675 120.500 0.101 0.000 2.707 3 R HA 0.629 4.968 4.340 -0.000 0.000 0.272 3 R C -1.984 174.390 176.300 0.124 0.000 1.011 3 R CA -1.130 55.054 56.100 0.140 0.000 0.893 3 R CB 1.216 31.600 30.300 0.140 0.000 1.233 3 R HN 0.014 nan 8.270 nan 0.000 0.464 4 L N 2.146 123.474 121.223 0.175 0.000 2.376 4 L HA 0.490 4.829 4.340 -0.000 0.000 0.275 4 L C -1.375 175.615 176.870 0.201 0.000 0.987 4 L CA -0.536 54.398 54.840 0.157 0.000 0.828 4 L CB 1.902 44.070 42.059 0.181 0.000 1.249 4 L HN 0.653 nan 8.230 nan 0.000 0.409 5 N N 1.812 120.599 118.700 0.145 0.000 2.515 5 N HA 0.327 5.067 4.740 -0.000 0.000 0.279 5 N C -0.383 175.308 175.510 0.301 0.000 1.164 5 N CA -0.200 52.979 53.050 0.214 0.000 0.982 5 N CB 1.373 39.920 38.487 0.100 0.000 1.170 5 N HN 0.732 nan 8.380 nan 0.000 0.474 6 S N -0.686 115.193 115.700 0.298 0.000 2.560 6 S HA 0.343 4.813 4.470 -0.000 0.000 0.284 6 S C 1.298 176.041 174.600 0.238 0.000 1.327 6 S CA 0.155 58.513 58.200 0.263 0.000 1.055 6 S CB 0.721 64.095 63.200 0.289 0.000 0.868 6 S HN 0.890 nan 8.310 nan 0.000 0.506 7 G N 1.084 109.963 108.800 0.131 0.000 2.176 7 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.253 7 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.253 7 G C 0.027 174.802 174.900 -0.208 0.000 0.979 7 G CA 0.292 45.376 45.100 -0.027 0.000 0.641 7 G HN 0.941 nan 8.290 nan 0.000 0.530 8 H N -0.023 119.091 119.070 0.074 0.000 2.771 8 H HA 0.653 5.208 4.556 -0.001 0.000 0.367 8 H C 0.132 175.506 175.328 0.077 0.000 1.172 8 H CA 0.097 56.185 56.048 0.067 0.000 1.186 8 H CB 1.787 31.591 29.762 0.071 0.000 1.790 8 H HN 0.602 nan 8.280 nan 0.000 0.556 9 Q N 0.989 120.906 119.800 0.195 0.000 2.456 9 Q HA 0.519 4.859 4.340 -0.000 0.000 0.283 9 Q C -1.709 174.368 176.000 0.129 0.000 1.084 9 Q CA -0.969 54.919 55.803 0.142 0.000 0.801 9 Q CB 2.127 30.924 28.738 0.098 0.000 1.434 9 Q HN 0.436 nan 8.270 nan 0.000 0.419 10 L N 2.297 123.587 121.223 0.113 0.000 2.289 10 L HA 0.395 4.735 4.340 -0.000 0.000 0.285 10 L C -0.236 176.676 176.870 0.070 0.000 1.049 10 L CA -0.863 54.030 54.840 0.089 0.000 0.804 10 L CB 1.068 43.176 42.059 0.082 0.000 1.195 10 L HN 0.674 nan 8.230 nan 0.000 0.428 11 D N 1.078 121.513 120.400 0.059 0.000 2.384 11 D HA 0.082 4.722 4.640 -0.000 0.000 0.244 11 D C 0.161 176.483 176.300 0.036 0.000 1.251 11 D CA -0.142 53.886 54.000 0.046 0.000 0.961 11 D CB 0.648 41.471 40.800 0.039 0.000 1.116 11 D HN 0.411 nan 8.370 nan 0.000 0.484 12 T N 0.161 114.733 114.554 0.029 0.000 2.866 12 T HA 0.339 4.689 4.350 -0.000 0.000 0.293 12 T C 1.351 176.061 174.700 0.017 0.000 1.005 12 T CA 0.840 62.952 62.100 0.020 0.000 1.162 12 T CB 0.374 69.252 68.868 0.018 0.000 0.968 12 T HN 0.606 nan 8.240 nan 0.000 0.530 13 G N 2.644 111.450 108.800 0.011 0.000 2.205 13 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.261 13 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.261 13 G C 0.533 175.445 174.900 0.020 0.000 0.980 13 G CA -0.057 45.050 45.100 0.012 0.000 0.632 13 G HN 1.156 nan 8.290 nan 0.000 0.533 14 G N -0.117 108.698 108.800 0.025 0.000 2.594 14 G HA2 0.659 4.619 3.960 -0.000 0.000 0.243 14 G HA3 0.659 4.619 3.960 -0.000 0.000 0.243 14 G C 0.287 175.213 174.900 0.044 0.000 1.229 14 G CA 1.227 46.350 45.100 0.039 0.000 0.843 14 G HN 1.823 nan 8.290 nan 0.000 0.578 15 S N -0.244 115.497 115.700 0.068 0.000 2.588 15 S HA 0.626 5.096 4.470 -0.000 0.000 0.269 15 S C -0.946 173.736 174.600 0.137 0.000 1.157 15 S CA -1.010 57.249 58.200 0.099 0.000 0.824 15 S CB 1.308 64.569 63.200 0.100 0.000 1.126 15 S HN 0.558 nan 8.310 nan 0.000 0.464 16 L N 1.276 122.623 121.223 0.206 0.000 2.322 16 L HA 0.863 5.203 4.340 -0.000 0.000 0.279 16 L C 0.123 177.110 176.870 0.196 0.000 1.036 16 L CA -0.784 54.178 54.840 0.202 0.000 0.807 16 L CB 1.551 43.761 42.059 0.252 0.000 1.226 16 L HN 1.018 nan 8.230 nan 0.000 0.433 17 A N 2.321 125.229 122.820 0.147 0.000 2.449 17 A HA 0.760 5.080 4.320 -0.000 0.000 0.302 17 A C -1.203 176.450 177.584 0.114 0.000 1.048 17 A CA -0.406 51.713 52.037 0.137 0.000 0.708 17 A CB 2.012 21.070 19.000 0.096 0.000 1.274 17 A HN 0.602 nan 8.150 nan 0.000 0.410 18 E N 1.024 121.296 120.200 0.121 0.000 2.378 18 E HA 0.505 4.855 4.350 -0.000 0.000 0.282 18 E C 0.590 177.169 176.600 -0.035 0.000 0.910 18 E CA 0.701 57.147 56.400 0.077 0.000 0.816 18 E CB 0.728 30.518 29.700 0.149 0.000 1.359 18 E HN 2.095 nan 8.360 nan 0.000 0.397 19 G N 3.548 112.305 108.800 -0.072 0.000 2.629 19 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.313 19 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.313 19 G C 0.941 175.745 174.900 -0.161 0.000 1.217 19 G CA 0.391 45.400 45.100 -0.151 0.000 0.994 19 G HN 1.077 nan 8.290 nan 0.000 0.549 20 G N -0.349 108.267 108.800 -0.307 0.000 2.985 20 G HA2 0.436 4.396 3.960 -0.000 0.000 0.209 20 G HA3 0.436 4.396 3.960 -0.000 0.000 0.209 20 G C 0.419 175.302 174.900 -0.029 0.000 1.165 20 G CA 0.359 45.352 45.100 -0.178 0.000 0.776 20 G HN 0.623 nan 8.290 nan 0.000 0.541 21 Y N -0.612 119.734 120.300 0.077 0.000 2.323 21 Y HA 0.579 5.128 4.550 -0.003 0.000 0.331 21 Y C -0.315 175.667 175.900 0.136 0.000 1.092 21 Y CA -1.321 56.842 58.100 0.105 0.000 1.150 21 Y CB 1.808 40.312 38.460 0.074 0.000 1.200 21 Y HN -0.073 nan 8.280 nan 0.000 0.472 22 L N 4.808 126.255 121.223 0.373 0.000 2.439 22 L HA 0.489 4.829 4.340 -0.000 0.000 0.270 22 L C -2.016 175.096 176.870 0.404 0.000 0.972 22 L CA -0.655 54.382 54.840 0.327 0.000 0.836 22 L CB 1.160 43.385 42.059 0.277 0.000 1.255 22 L HN 0.533 nan 8.230 nan 0.000 0.404 23 F N 6.816 126.862 119.950 0.160 0.000 2.382 23 F HA 0.649 5.180 4.527 0.005 0.000 0.361 23 F C -0.925 174.949 175.800 0.124 0.000 1.109 23 F CA -0.699 57.372 58.000 0.119 0.000 1.031 23 F CB 1.048 40.086 39.000 0.062 0.000 1.234 23 F HN 0.436 nan 8.300 nan 0.000 0.445 24 I N 7.234 127.708 120.570 -0.160 0.000 2.582 24 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 24 I C -1.514 174.486 176.117 -0.195 0.000 1.066 24 I CA -1.150 60.100 61.300 -0.084 0.000 1.053 24 I CB 1.559 39.611 38.000 0.087 0.000 1.241 24 I HN 0.507 nan 8.210 nan 0.000 0.421 25 I N 7.386 127.871 120.570 -0.142 0.000 2.301 25 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 25 I C -0.187 175.899 176.117 -0.052 0.000 1.046 25 I CA 0.399 61.626 61.300 -0.122 0.000 1.282 25 I CB 0.693 38.640 38.000 -0.089 0.000 1.409 25 I HN 0.592 nan 8.210 nan 0.000 0.484 26 Q N 5.120 124.891 119.800 -0.047 0.000 2.256 26 Q HA 0.209 4.549 4.340 -0.000 0.000 0.232 26 Q C 0.958 176.950 176.000 -0.013 0.000 0.965 26 Q CA -0.465 55.331 55.803 -0.012 0.000 0.908 26 Q CB 0.795 29.538 28.738 0.008 0.000 1.209 26 Q HN 0.687 nan 8.270 nan 0.000 0.489 27 N N 1.017 119.715 118.700 -0.002 0.000 2.348 27 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 27 N C 0.557 176.064 175.510 -0.005 0.000 1.019 27 N CA 1.178 54.227 53.050 -0.001 0.000 0.880 27 N CB 0.193 38.681 38.487 0.002 0.000 0.965 27 N HN 0.587 nan 8.380 nan 0.000 0.437 28 D N -0.364 120.031 120.400 -0.009 0.000 2.336 28 D HA -0.002 4.638 4.640 -0.000 0.000 0.229 28 D C 0.705 176.989 176.300 -0.027 0.000 1.061 28 D CA 0.030 54.021 54.000 -0.014 0.000 0.875 28 D CB -0.769 40.023 40.800 -0.012 0.000 0.904 28 D HN 0.253 nan 8.370 nan 0.000 0.525 29 c N -0.656 117.924 118.600 -0.033 0.000 4.593 29 c HA -0.201 4.369 4.570 -0.000 0.000 0.263 29 c C 0.518 174.548 174.090 -0.099 0.000 1.378 29 c CA -0.108 56.191 56.329 -0.050 0.000 1.666 29 c CB -3.126 39.366 42.510 -0.030 0.000 1.603 29 c HN 0.641 nan 8.230 nan 0.000 0.704 30 N N 0.213 118.850 118.700 -0.105 0.000 2.488 30 N HA 0.463 5.203 4.740 -0.000 0.000 0.274 30 N C -0.363 175.030 175.510 -0.194 0.000 1.111 30 N CA -0.510 52.443 53.050 -0.162 0.000 0.974 30 N CB 0.458 38.871 38.487 -0.123 0.000 1.089 30 N HN 0.375 nan 8.380 nan 0.000 0.465 31 L N 5.266 126.313 121.223 -0.293 0.000 2.257 31 L HA 0.455 4.795 4.340 -0.000 0.000 0.290 31 L C -1.260 175.484 176.870 -0.209 0.000 1.044 31 L CA -0.371 54.278 54.840 -0.318 0.000 0.810 31 L CB 1.029 42.844 42.059 -0.406 0.000 1.193 31 L HN 0.190 nan 8.230 nan 0.000 0.425 32 V N 5.747 125.523 119.914 -0.230 0.000 2.709 32 V HA 0.435 4.554 4.120 -0.000 0.000 0.308 32 V C -0.697 175.355 176.094 -0.070 0.000 1.062 32 V CA -0.760 61.445 62.300 -0.158 0.000 0.901 32 V CB 1.835 33.439 31.823 -0.365 0.000 1.003 32 V HN 0.636 nan 8.190 nan 0.000 0.425 33 L N 5.160 126.475 121.223 0.152 0.000 2.257 33 L HA 0.583 4.923 4.340 -0.000 0.000 0.290 33 L C -1.123 175.706 176.870 -0.068 0.000 1.044 33 L CA 0.094 55.071 54.840 0.229 0.000 0.810 33 L CB 0.440 42.685 42.059 0.310 0.000 1.193 33 L HN 0.549 nan 8.230 nan 0.000 0.425 34 Y N 2.927 123.345 120.300 0.197 0.000 2.342 34 Y HA 0.400 4.946 4.550 -0.005 0.000 0.334 34 Y C -0.011 176.007 175.900 0.197 0.000 1.067 34 Y CA -0.588 57.607 58.100 0.158 0.000 1.128 34 Y CB 1.379 39.913 38.460 0.123 0.000 1.200 34 Y HN 0.518 nan 8.280 nan 0.000 0.464 35 D N 3.256 123.854 120.400 0.331 0.000 2.460 35 D HA 0.156 4.795 4.640 -0.000 0.000 0.232 35 D C -0.761 175.701 176.300 0.271 0.000 1.079 35 D CA -0.532 53.677 54.000 0.349 0.000 0.864 35 D CB -0.217 40.726 40.800 0.240 0.000 1.048 35 D HN 0.705 nan 8.370 nan 0.000 0.523 36 N N 3.699 122.537 118.700 0.231 0.000 2.688 36 N HA -0.303 4.437 4.740 -0.000 0.000 0.258 36 N C -0.363 175.218 175.510 0.118 0.000 1.016 36 N CA 0.883 54.009 53.050 0.126 0.000 0.747 36 N CB -1.112 37.426 38.487 0.086 0.000 0.895 36 N HN 0.609 nan 8.380 nan 0.000 0.543 37 N N -2.731 116.050 118.700 0.134 0.000 2.936 37 N HA -0.274 4.466 4.740 -0.000 0.000 0.236 37 N C -0.081 175.564 175.510 0.226 0.000 0.930 37 N CA 1.437 54.531 53.050 0.072 0.000 0.966 37 N CB -0.516 37.966 38.487 -0.007 0.000 1.090 37 N HN 0.685 nan 8.380 nan 0.000 0.592 38 R N 0.960 121.631 120.500 0.286 0.000 2.295 38 R HA 0.695 5.035 4.340 -0.000 0.000 0.324 38 R C -0.418 176.044 176.300 0.270 0.000 0.968 38 R CA -0.229 56.023 56.100 0.254 0.000 0.837 38 R CB 0.774 31.165 30.300 0.150 0.000 1.133 38 R HN 0.173 nan 8.270 nan 0.000 0.450 39 A N 3.919 126.850 122.820 0.185 0.000 2.491 39 A HA 0.170 4.490 4.320 -0.000 0.000 0.261 39 A C 0.957 178.521 177.584 -0.034 0.000 1.101 39 A CA -0.217 51.747 52.037 -0.122 0.000 0.772 39 A CB 0.329 19.223 19.000 -0.177 0.000 1.043 39 A HN 0.780 nan 8.150 nan 0.000 0.501 40 V N -0.490 119.415 119.914 -0.016 0.000 3.556 40 V HA 0.492 4.611 4.120 -0.000 0.000 0.287 40 V C -0.036 176.141 176.094 0.138 0.000 1.422 40 V CA -0.036 62.296 62.300 0.053 0.000 1.038 40 V CB -0.900 30.958 31.823 0.059 0.000 0.850 40 V HN 0.895 nan 8.190 nan 0.000 0.437 41 W N -0.211 121.030 121.300 -0.098 0.000 3.707 41 W HA 0.732 5.391 4.660 -0.001 0.000 0.294 41 W C -1.239 175.224 176.519 -0.092 0.000 1.248 41 W CA 0.222 57.532 57.345 -0.058 0.000 1.217 41 W CB 1.442 30.893 29.460 -0.015 0.000 1.306 41 W HN 0.169 nan 8.180 nan 0.000 0.532 42 A N 2.270 124.650 122.820 -0.732 0.000 2.594 42 A HA 0.512 4.832 4.320 -0.000 0.000 0.295 42 A C 0.401 177.244 177.584 -1.234 0.000 1.071 42 A CA -0.010 51.595 52.037 -0.721 0.000 0.685 42 A CB 1.294 20.057 19.000 -0.396 0.000 1.285 42 A HN 1.081 nan 8.150 nan 0.000 0.405 43 S N 0.444 115.574 115.700 -0.950 0.000 2.453 43 S HA 0.302 4.772 4.470 -0.000 0.000 0.231 43 S C 1.422 175.728 174.600 -0.490 0.000 1.005 43 S CA 1.192 58.861 58.200 -0.885 0.000 0.949 43 S CB -0.282 62.160 63.200 -1.264 0.000 0.774 43 S HN 2.786 nan 8.310 nan 0.000 0.510 44 G N 1.364 109.928 108.800 -0.393 0.000 2.198 44 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.257 44 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.257 44 G C 0.387 175.195 174.900 -0.152 0.000 1.042 44 G CA 0.517 45.480 45.100 -0.227 0.000 0.791 44 G HN 1.121 nan 8.290 nan 0.000 0.502 45 T N -1.493 112.950 114.554 -0.184 0.000 3.174 45 T HA 0.275 4.624 4.350 -0.000 0.000 0.269 45 T C 0.767 175.415 174.700 -0.086 0.000 1.017 45 T CA 0.162 62.196 62.100 -0.110 0.000 0.899 45 T CB 0.003 68.799 68.868 -0.120 0.000 1.077 45 T HN 0.752 nan 8.240 nan 0.000 0.552 46 N N 1.931 120.577 118.700 -0.090 0.000 2.357 46 N HA 0.194 4.934 4.740 -0.000 0.000 0.257 46 N C 1.309 176.796 175.510 -0.038 0.000 1.250 46 N CA 0.989 54.003 53.050 -0.060 0.000 0.862 46 N CB 0.334 38.789 38.487 -0.054 0.000 1.066 46 N HN 0.514 nan 8.380 nan 0.000 0.468 47 G N 1.773 110.557 108.800 -0.026 0.000 2.179 47 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 47 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 47 G C 0.996 175.890 174.900 -0.010 0.000 0.977 47 G CA 0.352 45.443 45.100 -0.016 0.000 0.641 47 G HN 0.586 nan 8.290 nan 0.000 0.533 48 K N 0.208 120.601 120.400 -0.012 0.000 2.211 48 K HA 0.455 4.774 4.320 -0.000 0.000 0.203 48 K C 1.326 177.929 176.600 0.004 0.000 1.050 48 K CA 1.602 57.888 56.287 -0.001 0.000 0.945 48 K CB -0.057 32.445 32.500 0.003 0.000 0.732 48 K HN 1.451 nan 8.250 nan 0.000 0.451 49 A N -0.131 122.691 122.820 0.003 0.000 2.457 49 A HA 0.485 4.805 4.320 -0.000 0.000 0.305 49 A C -1.144 176.443 177.584 0.006 0.000 1.110 49 A CA -0.240 51.802 52.037 0.009 0.000 0.616 49 A CB 0.583 19.594 19.000 0.019 0.000 1.371 49 A HN 0.112 nan 8.150 nan 0.000 0.525 50 S N -1.730 113.977 115.700 0.011 0.000 2.661 50 S HA 0.698 5.168 4.470 -0.000 0.000 0.285 50 S C 0.640 175.249 174.600 0.016 0.000 1.138 50 S CA 0.329 58.534 58.200 0.009 0.000 0.855 50 S CB 1.146 64.350 63.200 0.007 0.000 1.136 50 S HN 2.804 nan 8.310 nan 0.000 0.484 51 G N -0.055 108.753 108.800 0.014 0.000 2.246 51 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.273 51 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.273 51 G C 0.311 175.229 174.900 0.030 0.000 1.055 51 G CA -0.063 45.048 45.100 0.020 0.000 0.851 51 G HN 0.984 nan 8.290 nan 0.000 0.500 52 c N -0.718 117.898 118.600 0.026 0.000 2.595 52 c HA 0.685 5.255 4.570 -0.000 0.000 0.384 52 c C 1.210 175.329 174.090 0.048 0.000 1.289 52 c CA 0.103 56.457 56.329 0.041 0.000 2.372 52 c CB 0.834 43.356 42.510 0.019 0.000 2.593 52 c HN 1.174 nan 8.230 nan 0.000 0.639 53 V N 1.722 121.686 119.914 0.084 0.000 3.001 53 V HA 0.824 4.943 4.120 -0.000 0.000 0.314 53 V C -1.032 175.132 176.094 0.117 0.000 1.099 53 V CA -0.854 61.500 62.300 0.091 0.000 0.989 53 V CB 1.774 33.655 31.823 0.096 0.000 1.040 53 V HN 0.636 nan 8.190 nan 0.000 0.434 54 L N 2.448 123.735 121.223 0.106 0.000 2.319 54 L HA 0.648 4.988 4.340 -0.000 0.000 0.281 54 L C -0.290 176.672 176.870 0.154 0.000 1.005 54 L CA -0.219 54.692 54.840 0.117 0.000 0.828 54 L CB 1.293 43.393 42.059 0.068 0.000 1.227 54 L HN 0.814 nan 8.230 nan 0.000 0.415 55 K N 5.432 125.950 120.400 0.196 0.000 2.307 55 K HA 0.432 4.752 4.320 -0.000 0.000 0.263 55 K C -0.906 175.785 176.600 0.151 0.000 0.973 55 K CA -0.859 55.541 56.287 0.188 0.000 0.846 55 K CB 1.953 34.605 32.500 0.254 0.000 1.100 55 K HN 0.538 nan 8.250 nan 0.000 0.438 56 M N 3.884 123.569 119.600 0.142 0.000 2.094 56 M HA 0.094 4.573 4.480 -0.000 0.000 0.348 56 M C -0.549 175.822 176.300 0.119 0.000 1.267 56 M CA 0.318 55.691 55.300 0.121 0.000 1.125 56 M CB 0.367 33.064 32.600 0.162 0.000 1.527 56 M HN 0.416 nan 8.290 nan 0.000 0.447 57 Q N 2.590 122.437 119.800 0.078 0.000 2.260 57 Q HA 0.263 4.603 4.340 -0.000 0.000 0.238 57 Q C 0.550 176.616 176.000 0.110 0.000 0.948 57 Q CA -0.685 55.165 55.803 0.077 0.000 0.895 57 Q CB 0.751 29.521 28.738 0.052 0.000 1.218 57 Q HN 0.626 nan 8.270 nan 0.000 0.470 58 N N 1.409 120.183 118.700 0.124 0.000 2.453 58 N HA -0.130 4.609 4.740 -0.000 0.000 0.183 58 N C 0.519 176.170 175.510 0.234 0.000 1.041 58 N CA 0.965 54.130 53.050 0.192 0.000 0.900 58 N CB 0.045 38.605 38.487 0.121 0.000 0.961 58 N HN 0.583 nan 8.380 nan 0.000 0.443 59 D N -1.228 119.231 120.400 0.097 0.000 2.328 59 D HA 0.117 4.757 4.640 -0.000 0.000 0.221 59 D C 1.214 177.394 176.300 -0.200 0.000 1.072 59 D CA 0.444 54.465 54.000 0.034 0.000 0.850 59 D CB -0.245 40.557 40.800 0.003 0.000 0.922 59 D HN 0.165 nan 8.370 nan 0.000 0.516 60 G N -0.013 108.559 108.800 -0.381 0.000 2.175 60 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 60 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 60 G C 0.115 174.758 174.900 -0.429 0.000 0.982 60 G CA -0.073 44.523 45.100 -0.840 0.000 0.641 60 G HN 0.524 nan 8.290 nan 0.000 0.527 61 N N 0.142 118.686 118.700 -0.261 0.000 2.514 61 N HA 0.545 5.285 4.740 -0.000 0.000 0.277 61 N C -0.323 175.073 175.510 -0.190 0.000 1.126 61 N CA -0.398 52.511 53.050 -0.235 0.000 0.978 61 N CB 1.145 39.531 38.487 -0.168 0.000 1.106 61 N HN 0.345 nan 8.380 nan 0.000 0.461 62 L N 4.088 125.149 121.223 -0.270 0.000 2.287 62 L HA 0.558 4.898 4.340 -0.000 0.000 0.287 62 L C -1.292 175.529 176.870 -0.082 0.000 1.022 62 L CA -0.502 54.243 54.840 -0.157 0.000 0.814 62 L CB 1.202 43.104 42.059 -0.262 0.000 1.217 62 L HN 0.238 nan 8.230 nan 0.000 0.420 63 V N 6.169 126.098 119.914 0.025 0.000 2.709 63 V HA 0.466 4.586 4.120 -0.000 0.000 0.308 63 V C -0.074 176.026 176.094 0.011 0.000 1.062 63 V CA -0.638 61.636 62.300 -0.043 0.000 0.901 63 V CB 1.943 33.637 31.823 -0.214 0.000 1.003 63 V HN 0.576 nan 8.190 nan 0.000 0.425 64 I N 4.412 124.996 120.570 0.022 0.000 2.342 64 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 64 I C -0.979 175.031 176.117 -0.178 0.000 1.010 64 I CA -0.226 61.081 61.300 0.012 0.000 1.308 64 I CB 0.758 38.796 38.000 0.063 0.000 1.400 64 I HN 0.525 nan 8.210 nan 0.000 0.488 65 Y N 3.533 123.868 120.300 0.058 0.000 2.485 65 Y HA 0.374 4.923 4.550 -0.002 0.000 0.345 65 Y C 0.299 176.216 175.900 0.028 0.000 0.998 65 Y CA -0.678 57.446 58.100 0.040 0.000 1.059 65 Y CB 2.170 40.648 38.460 0.029 0.000 1.234 65 Y HN 0.396 nan 8.280 nan 0.000 0.461 66 S N 2.081 117.896 115.700 0.191 0.000 2.594 66 S HA 0.577 5.047 4.470 -0.000 0.000 0.322 66 S C 0.463 175.131 174.600 0.113 0.000 1.085 66 S CA 0.215 58.485 58.200 0.116 0.000 1.116 66 S CB -0.309 62.932 63.200 0.069 0.000 0.979 66 S HN 1.213 nan 8.310 nan 0.000 0.465 67 G N 4.379 113.231 108.800 0.086 0.000 2.629 67 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.313 67 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.313 67 G C 1.139 176.072 174.900 0.055 0.000 1.217 67 G CA 0.939 46.070 45.100 0.051 0.000 0.994 67 G HN 1.743 nan 8.290 nan 0.000 0.549 68 S N 0.280 116.011 115.700 0.051 0.000 2.548 68 S HA 0.328 4.798 4.470 -0.000 0.000 0.215 68 S C 1.037 175.742 174.600 0.175 0.000 0.976 68 S CA 0.844 59.075 58.200 0.050 0.000 0.908 68 S CB 0.263 63.472 63.200 0.015 0.000 0.781 68 S HN 0.714 nan 8.310 nan 0.000 0.519 69 R N 2.184 122.793 120.500 0.181 0.000 2.298 69 R HA 0.643 4.983 4.340 -0.000 0.000 0.310 69 R C 0.049 176.467 176.300 0.196 0.000 1.068 69 R CA 0.315 56.511 56.100 0.161 0.000 0.957 69 R CB 0.639 30.992 30.300 0.088 0.000 1.003 69 R HN 0.342 nan 8.270 nan 0.000 0.454 70 A N 3.930 126.805 122.820 0.091 0.000 2.401 70 A HA 0.231 4.551 4.320 -0.000 0.000 0.259 70 A C 0.607 178.131 177.584 -0.100 0.000 1.103 70 A CA -0.287 51.640 52.037 -0.183 0.000 0.789 70 A CB 0.185 19.068 19.000 -0.194 0.000 1.035 70 A HN 0.704 nan 8.150 nan 0.000 0.491 71 I N -0.310 120.192 120.570 -0.114 0.000 3.718 71 I HA 0.223 4.393 4.170 -0.000 0.000 0.297 71 I C 0.196 176.378 176.117 0.109 0.000 1.220 71 I CA 0.781 62.086 61.300 0.008 0.000 1.381 71 I CB -0.522 37.495 38.000 0.029 0.000 1.238 71 I HN 0.859 nan 8.210 nan 0.000 0.448 72 W N 0.707 121.905 121.300 -0.170 0.000 3.275 72 W HA 0.612 5.276 4.660 0.007 0.000 0.306 72 W C -1.940 174.476 176.519 -0.172 0.000 1.259 72 W CA -0.542 56.726 57.345 -0.128 0.000 1.194 72 W CB 1.154 30.566 29.460 -0.080 0.000 1.375 72 W HN -0.049 nan 8.180 nan 0.000 0.564 73 A N 1.816 124.126 122.820 -0.851 0.000 2.572 73 A HA 0.505 4.825 4.320 -0.000 0.000 0.295 73 A C 0.399 177.118 177.584 -1.441 0.000 1.072 73 A CA -0.007 51.508 52.037 -0.871 0.000 0.691 73 A CB 1.361 20.072 19.000 -0.482 0.000 1.291 73 A HN 1.174 nan 8.150 nan 0.000 0.404 74 S N 0.829 115.855 115.700 -1.123 0.000 2.447 74 S HA -0.089 4.381 4.470 -0.000 0.000 0.233 74 S C 0.615 174.878 174.600 -0.561 0.000 1.006 74 S CA 1.204 58.805 58.200 -0.997 0.000 0.957 74 S CB -0.799 61.586 63.200 -1.359 0.000 0.773 74 S HN 1.081 nan 8.310 nan 0.000 0.507 75 N N 0.715 119.135 118.700 -0.467 0.000 2.754 75 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 75 N C -0.025 175.365 175.510 -0.201 0.000 1.093 75 N CA 0.857 53.738 53.050 -0.281 0.000 0.699 75 N CB -1.811 36.542 38.487 -0.223 0.000 1.016 75 N HN 0.771 nan 8.380 nan 0.000 0.552 76 T N -2.922 111.484 114.554 -0.246 0.000 3.214 76 T HA 0.129 4.479 4.350 -0.000 0.000 0.264 76 T C 0.245 174.823 174.700 -0.203 0.000 1.012 76 T CA -0.399 61.589 62.100 -0.186 0.000 0.901 76 T CB -0.527 68.222 68.868 -0.199 0.000 1.070 76 T HN 0.442 nan 8.240 nan 0.000 0.561 77 N N 1.971 120.563 118.700 -0.180 0.000 2.357 77 N HA 0.233 4.973 4.740 -0.000 0.000 0.257 77 N C 0.219 175.665 175.510 -0.107 0.000 1.250 77 N CA -0.596 52.366 53.050 -0.145 0.000 0.862 77 N CB 0.542 38.966 38.487 -0.104 0.000 1.066 77 N HN 0.681 nan 8.380 nan 0.000 0.468 78 R N -0.017 120.428 120.500 -0.092 0.000 3.712 78 R HA 0.246 4.586 4.340 -0.000 0.000 0.250 78 R C -0.916 175.400 176.300 0.027 0.000 1.123 78 R CA -1.093 54.991 56.100 -0.027 0.000 0.904 78 R CB -0.099 30.192 30.300 -0.016 0.000 1.585 78 R HN 0.605 nan 8.270 nan 0.000 0.418 79 Q N 1.959 121.806 119.800 0.079 0.000 2.394 79 Q HA 0.151 4.491 4.340 -0.000 0.000 0.248 79 Q C -0.871 175.237 176.000 0.180 0.000 0.992 79 Q CA 0.035 55.899 55.803 0.103 0.000 0.888 79 Q CB 0.229 29.021 28.738 0.091 0.000 1.257 79 Q HN 0.463 nan 8.270 nan 0.000 0.462 80 N N -0.237 118.547 118.700 0.139 0.000 2.441 80 N HA 0.386 5.126 4.740 -0.000 0.000 0.251 80 N C -0.075 175.528 175.510 0.155 0.000 1.242 80 N CA 0.669 53.820 53.050 0.169 0.000 0.898 80 N CB 0.419 38.963 38.487 0.094 0.000 1.100 80 N HN 0.806 nan 8.380 nan 0.000 0.443 81 G N 0.681 109.566 108.800 0.142 0.000 2.427 81 G HA2 0.094 4.054 3.960 -0.000 0.000 0.306 81 G HA3 0.094 4.054 3.960 -0.000 0.000 0.306 81 G C -1.688 173.067 174.900 -0.242 0.000 1.280 81 G CA -0.706 44.305 45.100 -0.148 0.000 0.837 81 G HN 0.461 nan 8.290 nan 0.000 0.482 82 N N 0.468 118.940 118.700 -0.380 0.000 2.426 82 N HA 0.537 5.277 4.740 -0.000 0.000 0.257 82 N C -1.453 173.825 175.510 -0.388 0.000 1.002 82 N CA 0.160 53.084 53.050 -0.211 0.000 0.942 82 N CB 1.231 39.674 38.487 -0.074 0.000 1.112 82 N HN 0.381 nan 8.380 nan 0.000 0.499 83 Y N 1.290 121.680 120.300 0.150 0.000 2.570 83 Y HA 0.464 5.014 4.550 -0.000 0.000 0.345 83 Y C -0.317 175.729 175.900 0.242 0.000 1.014 83 Y CA -1.138 57.044 58.100 0.135 0.000 1.063 83 Y CB 1.446 39.938 38.460 0.054 0.000 1.272 83 Y HN 0.396 nan 8.280 nan 0.000 0.477 84 Y N -0.154 120.313 120.300 0.279 0.000 2.534 84 Y HA 0.711 5.261 4.550 -0.001 0.000 0.345 84 Y C -2.011 174.009 175.900 0.200 0.000 1.031 84 Y CA -1.725 56.498 58.100 0.204 0.000 1.022 84 Y CB 0.973 39.524 38.460 0.151 0.000 1.292 84 Y HN 0.526 nan 8.280 nan 0.000 0.459 85 L N 4.833 126.208 121.223 0.253 0.000 2.289 85 L HA 0.705 5.045 4.340 -0.000 0.000 0.285 85 L C -1.107 175.907 176.870 0.241 0.000 1.049 85 L CA -0.672 54.267 54.840 0.165 0.000 0.804 85 L CB 0.986 43.144 42.059 0.164 0.000 1.195 85 L HN 0.858 nan 8.230 nan 0.000 0.428 86 I N 4.881 125.555 120.570 0.173 0.000 2.619 86 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 86 I C -1.600 174.542 176.117 0.042 0.000 1.100 86 I CA -1.025 60.394 61.300 0.198 0.000 1.043 86 I CB 1.924 40.150 38.000 0.375 0.000 1.239 86 I HN 0.609 nan 8.210 nan 0.000 0.420 87 L N 7.633 128.877 121.223 0.036 0.000 2.268 87 L HA 0.401 4.741 4.340 -0.000 0.000 0.289 87 L C -0.287 176.614 176.870 0.051 0.000 1.064 87 L CA 0.373 55.201 54.840 -0.019 0.000 0.824 87 L CB 0.654 42.736 42.059 0.039 0.000 1.202 87 L HN 0.598 nan 8.230 nan 0.000 0.433 88 Q N 3.741 123.553 119.800 0.020 0.000 2.312 88 Q HA 0.265 4.605 4.340 -0.000 0.000 0.236 88 Q C 0.665 176.732 176.000 0.112 0.000 0.965 88 Q CA -0.492 55.349 55.803 0.064 0.000 0.894 88 Q CB 1.076 29.841 28.738 0.045 0.000 1.225 88 Q HN 0.541 nan 8.270 nan 0.000 0.478 89 R N 0.875 121.447 120.500 0.121 0.000 2.237 89 R HA -0.121 4.219 4.340 -0.000 0.000 0.219 89 R C 0.754 177.177 176.300 0.204 0.000 1.080 89 R CA 1.231 57.432 56.100 0.170 0.000 0.995 89 R CB 0.056 30.413 30.300 0.096 0.000 0.875 89 R HN 0.649 nan 8.270 nan 0.000 0.462 90 D N -0.551 119.910 120.400 0.102 0.000 2.325 90 D HA -0.053 4.586 4.640 -0.000 0.000 0.225 90 D C 0.544 176.803 176.300 -0.069 0.000 1.096 90 D CA -0.151 53.880 54.000 0.051 0.000 0.844 90 D CB 0.008 40.819 40.800 0.017 0.000 0.925 90 D HN 0.043 nan 8.370 nan 0.000 0.513 91 R N -1.448 118.954 120.500 -0.164 0.000 3.840 91 R HA -0.186 4.153 4.340 -0.000 0.000 0.464 91 R C -0.390 175.677 176.300 -0.387 0.000 0.986 91 R CA 0.639 56.395 56.100 -0.574 0.000 1.305 91 R CB -1.800 27.972 30.300 -0.881 0.000 1.950 91 R HN 0.212 nan 8.270 nan 0.000 0.526 92 N N 0.341 118.886 118.700 -0.258 0.000 2.525 92 N HA 0.249 4.988 4.740 -0.000 0.000 0.271 92 N C -0.826 174.474 175.510 -0.350 0.000 1.194 92 N CA 0.137 53.005 53.050 -0.303 0.000 0.964 92 N CB 1.216 39.568 38.487 -0.225 0.000 1.126 92 N HN 0.080 nan 8.380 nan 0.000 0.452 93 V N 3.048 122.647 119.914 -0.525 0.000 2.384 93 V HA 0.482 4.602 4.120 -0.000 0.000 0.287 93 V C -0.277 175.504 176.094 -0.521 0.000 1.020 93 V CA -0.676 61.281 62.300 -0.571 0.000 0.850 93 V CB 1.442 32.671 31.823 -0.990 0.000 0.987 93 V HN 0.353 nan 8.190 nan 0.000 0.436 94 V N 5.800 125.516 119.914 -0.330 0.000 2.841 94 V HA 0.548 4.668 4.120 -0.000 0.000 0.310 94 V C -0.424 175.496 176.094 -0.290 0.000 1.090 94 V CA -0.630 61.431 62.300 -0.398 0.000 0.930 94 V CB 2.415 33.898 31.823 -0.567 0.000 1.014 94 V HN 0.680 nan 8.190 nan 0.000 0.425 95 I N 3.628 124.051 120.570 -0.245 0.000 2.331 95 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 95 I C -1.043 174.799 176.117 -0.459 0.000 0.998 95 I CA -0.368 60.801 61.300 -0.218 0.000 1.267 95 I CB 0.995 38.971 38.000 -0.040 0.000 1.386 95 I HN 0.512 nan 8.210 nan 0.000 0.476 96 Y N 3.634 123.710 120.300 -0.372 0.000 2.487 96 Y HA 0.281 4.831 4.550 -0.000 0.000 0.337 96 Y C 0.335 176.158 175.900 -0.128 0.000 1.076 96 Y CA -0.944 56.951 58.100 -0.341 0.000 1.115 96 Y CB 1.160 39.249 38.460 -0.619 0.000 1.235 96 Y HN 0.613 nan 8.280 nan 0.000 0.468 97 D N -0.724 119.810 120.400 0.223 0.000 2.403 97 D HA 0.008 4.648 4.640 -0.000 0.000 0.278 97 D C 0.287 176.660 176.300 0.121 0.000 1.230 97 D CA -0.421 53.659 54.000 0.134 0.000 1.062 97 D CB -0.029 40.843 40.800 0.120 0.000 1.119 97 D HN 0.680 nan 8.370 nan 0.000 0.557 98 N N -1.840 116.884 118.700 0.040 0.000 2.449 98 N HA -0.014 4.726 4.740 -0.000 0.000 0.191 98 N C -0.087 175.465 175.510 0.071 0.000 1.161 98 N CA -0.347 52.751 53.050 0.079 0.000 0.863 98 N CB 0.112 38.603 38.487 0.008 0.000 0.980 98 N HN 0.086 nan 8.380 nan 0.000 0.458 99 S N 0.782 116.527 115.700 0.076 0.000 2.843 99 S HA 0.120 4.590 4.470 -0.000 0.000 0.249 99 S C 0.035 174.672 174.600 0.063 0.000 1.047 99 S CA -0.584 57.649 58.200 0.055 0.000 1.042 99 S CB 0.015 63.242 63.200 0.045 0.000 0.936 99 S HN 0.437 nan 8.310 nan 0.000 0.531 100 N N 2.730 121.469 118.700 0.065 0.000 2.741 100 N HA -0.161 4.579 4.740 -0.000 0.000 0.250 100 N C -1.363 174.259 175.510 0.187 0.000 1.115 100 N CA 0.525 53.591 53.050 0.027 0.000 0.724 100 N CB -1.446 37.024 38.487 -0.028 0.000 1.090 100 N HN 0.390 nan 8.380 nan 0.000 0.558 101 N N 0.440 119.287 118.700 0.244 0.000 2.425 101 N HA 0.469 5.209 4.740 -0.000 0.000 0.268 101 N C -0.227 175.417 175.510 0.224 0.000 0.991 101 N CA 0.153 53.331 53.050 0.213 0.000 0.931 101 N CB 1.429 39.994 38.487 0.130 0.000 1.130 101 N HN 0.385 nan 8.380 nan 0.000 0.493 102 A N 2.221 125.091 122.820 0.085 0.000 2.409 102 A HA 0.286 4.606 4.320 -0.000 0.000 0.262 102 A C 1.335 178.851 177.584 -0.112 0.000 1.113 102 A CA -0.371 51.513 52.037 -0.256 0.000 0.790 102 A CB -0.238 18.562 19.000 -0.333 0.000 1.046 102 A HN 0.844 nan 8.150 nan 0.000 0.496 103 I N -1.632 118.867 120.570 -0.119 0.000 4.181 103 I HA 0.553 4.723 4.170 -0.000 0.000 0.331 103 I C -0.063 176.089 176.117 0.059 0.000 1.312 103 I CA -0.365 60.922 61.300 -0.022 0.000 1.146 103 I CB 0.310 38.297 38.000 -0.022 0.000 1.074 103 I HN 0.594 nan 8.210 nan 0.000 0.402 104 W N 1.496 122.647 121.300 -0.247 0.000 3.419 104 W HA 0.705 5.364 4.660 -0.003 0.000 0.298 104 W C -1.950 174.354 176.519 -0.359 0.000 1.260 104 W CA -0.424 56.779 57.345 -0.236 0.000 1.199 104 W CB 1.610 30.955 29.460 -0.192 0.000 1.349 104 W HN 0.056 nan 8.180 nan 0.000 0.557 105 A N 1.493 123.564 122.820 -1.248 0.000 2.594 105 A HA 0.545 4.864 4.320 -0.000 0.000 0.295 105 A C 0.297 176.702 177.584 -1.964 0.000 1.071 105 A CA 0.020 51.194 52.037 -1.437 0.000 0.685 105 A CB 1.211 19.544 19.000 -1.112 0.000 1.285 105 A HN 0.949 nan 8.150 nan 0.000 0.405 106 T N -1.646 111.970 114.554 -1.562 0.000 3.067 106 T HA 0.097 4.446 4.350 -0.000 0.000 0.261 106 T C 0.523 174.816 174.700 -0.678 0.000 1.110 106 T CA 1.248 62.586 62.100 -1.270 0.000 1.113 106 T CB -0.441 67.529 68.868 -1.496 0.000 0.917 106 T HN 1.048 nan 8.240 nan 0.000 0.499 107 H N 1.295 120.084 119.070 -0.468 0.000 2.770 107 H HA -0.117 4.438 4.556 -0.001 0.000 0.309 107 H C 0.630 175.838 175.328 -0.199 0.000 1.206 107 H CA 1.137 57.023 56.048 -0.270 0.000 1.147 107 H CB -2.581 27.071 29.762 -0.184 0.000 1.422 107 H HN 0.721 nan 8.280 nan 0.000 0.420 108 T N -2.312 112.114 114.554 -0.214 0.000 3.186 108 T HA 0.014 4.364 4.350 -0.000 0.000 0.257 108 T C 0.903 175.502 174.700 -0.169 0.000 1.029 108 T CA -0.292 61.709 62.100 -0.165 0.000 0.916 108 T CB 0.374 69.103 68.868 -0.231 0.000 1.041 108 T HN 0.502 nan 8.240 nan 0.000 0.562 109 N N 2.604 121.219 118.700 -0.141 0.000 2.412 109 N HA 0.150 4.889 4.740 -0.000 0.000 0.254 109 N C -0.055 175.414 175.510 -0.070 0.000 1.232 109 N CA -0.205 52.780 53.050 -0.108 0.000 0.880 109 N CB 1.120 39.566 38.487 -0.067 0.000 1.076 109 N HN 0.336 nan 8.380 nan 0.000 0.458 110 V N -2.756 117.124 119.914 -0.058 0.000 2.628 110 V HA 0.800 4.920 4.120 -0.000 0.000 0.306 110 V C 1.101 177.197 176.094 0.004 0.000 1.045 110 V CA -0.200 62.088 62.300 -0.019 0.000 0.905 110 V CB 0.806 32.627 31.823 -0.004 0.000 0.997 110 V HN 0.999 nan 8.190 nan 0.000 0.436 111 G N 2.545 111.351 108.800 0.009 0.000 2.176 111 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 111 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 111 G C 0.013 174.919 174.900 0.010 0.000 0.979 111 G CA 0.505 45.615 45.100 0.015 0.000 0.641 111 G HN 1.580 nan 8.290 nan 0.000 0.530 112 N N 0.000 118.702 118.700 0.004 0.000 1.763 112 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 112 N CA 0.000 53.051 53.050 0.002 0.000 0.885 112 N CB 0.000 38.490 38.487 0.006 0.000 1.341 112 N HN 0.000 nan 8.380 nan 0.000 0.667