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 2xeu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMVSCPICM DGYSEIVQNG RLIVSTECGH VFCSQCLRDS LKNANTCPTC DATA SEQUENCE RKKINHKRYH PIYI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.590 174.900 -0.517 0.000 0.946 1 G CA 0.000 44.954 45.100 -0.243 0.000 0.502 2 A N 0.510 122.677 122.820 -1.088 0.000 2.602 2 A HA 0.881 5.202 4.320 0.000 0.000 0.290 2 A C -1.313 175.929 177.584 -0.570 0.000 1.114 2 A CA -0.767 50.850 52.037 -0.699 0.000 0.683 2 A CB 2.019 20.675 19.000 -0.575 0.000 1.281 2 A HN 1.347 nan 8.150 nan 0.000 0.416 3 M N 1.661 121.116 119.600 -0.242 0.000 2.006 3 M HA 0.587 5.067 4.480 0.000 0.000 0.314 3 M C -1.668 174.610 176.300 -0.036 0.000 0.926 3 M CA -0.205 55.044 55.300 -0.085 0.000 0.906 3 M CB 0.899 33.468 32.600 -0.052 0.000 1.422 3 M HN 0.513 nan 8.290 nan 0.000 0.397 4 V N 1.715 121.648 119.914 0.032 0.000 3.007 4 V HA 0.741 4.861 4.120 0.000 0.000 0.311 4 V C -0.557 175.579 176.094 0.070 0.000 1.120 4 V CA -0.827 61.496 62.300 0.039 0.000 0.980 4 V CB 2.580 34.431 31.823 0.046 0.000 1.033 4 V HN 0.696 nan 8.190 nan 0.000 0.429 5 S N 0.763 116.480 115.700 0.029 0.000 2.536 5 S HA 0.438 4.908 4.470 0.000 0.000 0.298 5 S C -0.556 174.045 174.600 0.002 0.000 1.083 5 S CA -0.435 57.781 58.200 0.027 0.000 0.995 5 S CB 1.751 64.961 63.200 0.017 0.000 1.058 5 S HN 0.994 nan 8.310 nan 0.000 0.488 6 C N 5.507 124.818 119.300 0.019 0.000 2.499 6 C HA 0.415 4.876 4.460 0.000 0.000 0.386 6 C C -1.061 173.952 174.990 0.038 0.000 1.293 6 C CA -1.880 57.156 59.018 0.030 0.000 1.884 6 C CB -0.031 27.754 27.740 0.075 0.000 2.509 6 C HN 0.676 nan 8.230 nan 0.000 0.566 7 P HA -0.031 nan 4.420 nan 0.000 0.233 7 P C 1.275 178.626 177.300 0.086 0.000 1.167 7 P CA 1.326 64.452 63.100 0.042 0.000 0.770 7 P CB 0.163 31.871 31.700 0.012 0.000 0.837 8 I N 0.259 120.912 120.570 0.137 0.000 2.385 8 I HA -0.119 4.052 4.170 0.000 0.000 0.244 8 I C 2.672 178.817 176.117 0.046 0.000 1.089 8 I CA 1.265 62.619 61.300 0.090 0.000 1.410 8 I CB -0.617 37.432 38.000 0.081 0.000 1.117 8 I HN 0.056 nan 8.210 nan 0.000 0.429 9 C N -0.565 118.763 119.300 0.047 0.000 2.563 9 C HA 0.299 4.760 4.460 0.000 0.000 0.268 9 C C 1.758 176.761 174.990 0.022 0.000 1.365 9 C CA -0.457 58.576 59.018 0.025 0.000 1.754 9 C CB -0.320 27.432 27.740 0.019 0.000 1.932 9 C HN 0.626 nan 8.230 nan 0.000 0.536 10 M N 0.646 120.264 119.600 0.029 0.000 2.856 10 M HA -0.155 4.325 4.480 0.000 0.000 0.189 10 M C -0.963 175.348 176.300 0.019 0.000 0.612 10 M CA 0.876 56.189 55.300 0.021 0.000 0.673 10 M CB -1.829 30.781 32.600 0.016 0.000 2.440 10 M HN 0.477 nan 8.290 nan 0.000 0.437 11 D N 0.703 121.115 120.400 0.021 0.000 2.372 11 D HA 0.467 5.107 4.640 0.000 0.000 0.243 11 D C 0.813 177.130 176.300 0.030 0.000 1.121 11 D CA 0.714 54.725 54.000 0.019 0.000 0.898 11 D CB 0.856 41.662 40.800 0.010 0.000 1.202 11 D HN 0.343 nan 8.370 nan 0.000 0.428 12 G N 0.054 108.877 108.800 0.038 0.000 2.528 12 G HA2 0.081 4.041 3.960 0.000 0.000 0.289 12 G HA3 0.081 4.041 3.960 0.000 0.000 0.289 12 G C 0.568 175.525 174.900 0.094 0.000 1.192 12 G CA -0.406 44.736 45.100 0.069 0.000 0.921 12 G HN 0.545 nan 8.290 nan 0.000 0.512 13 Y N 0.475 120.777 120.300 0.003 0.000 2.114 13 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 13 Y C 3.034 178.940 175.900 0.011 0.000 1.165 13 Y CA 2.653 60.758 58.100 0.007 0.000 1.148 13 Y CB -0.162 38.302 38.460 0.006 0.000 0.972 13 Y HN 0.401 nan 8.280 nan 0.000 0.504 14 S N 0.202 116.008 115.700 0.177 0.000 2.365 14 S HA -0.258 4.212 4.470 0.000 0.000 0.225 14 S C 1.672 176.253 174.600 -0.032 0.000 1.039 14 S CA 1.854 60.100 58.200 0.076 0.000 1.033 14 S CB -0.355 62.907 63.200 0.104 0.000 0.887 14 S HN 0.545 nan 8.310 nan 0.000 0.447 15 E N 0.848 121.039 120.200 -0.015 0.000 2.106 15 E HA 0.035 4.386 4.350 0.000 0.000 0.192 15 E C 1.918 178.482 176.600 -0.060 0.000 0.984 15 E CA 0.599 56.983 56.400 -0.027 0.000 0.806 15 E CB -0.251 29.445 29.700 -0.006 0.000 0.750 15 E HN 0.497 nan 8.360 nan 0.000 0.458 16 I N 0.303 120.817 120.570 -0.093 0.000 2.163 16 I HA -0.227 3.943 4.170 0.000 0.000 0.240 16 I C 2.321 178.341 176.117 -0.163 0.000 1.081 16 I CA 1.120 62.351 61.300 -0.115 0.000 1.353 16 I CB -0.357 37.571 38.000 -0.121 0.000 1.054 16 I HN 0.106 nan 8.210 nan 0.000 0.407 17 V N -1.524 118.216 119.914 -0.290 0.000 2.667 17 V HA -0.220 3.900 4.120 0.000 0.000 0.252 17 V C 2.253 178.266 176.094 -0.135 0.000 1.065 17 V CA 1.419 63.557 62.300 -0.270 0.000 1.083 17 V CB -0.936 30.602 31.823 -0.475 0.000 0.692 17 V HN 0.512 nan 8.190 nan 0.000 0.468 18 Q N 1.126 120.863 119.800 -0.105 0.000 2.181 18 Q HA -0.264 4.076 4.340 0.000 0.000 0.205 18 Q C 2.041 178.018 176.000 -0.039 0.000 0.980 18 Q CA 2.010 57.782 55.803 -0.051 0.000 0.862 18 Q CB -0.288 28.431 28.738 -0.032 0.000 0.905 18 Q HN 0.832 nan 8.270 nan 0.000 0.429 19 N N -1.163 117.510 118.700 -0.046 0.000 2.314 19 N HA 0.001 4.742 4.740 0.000 0.000 0.200 19 N C 0.309 175.802 175.510 -0.029 0.000 1.135 19 N CA 0.593 53.624 53.050 -0.032 0.000 0.835 19 N CB 0.312 38.781 38.487 -0.031 0.000 0.989 19 N HN 0.441 nan 8.380 nan 0.000 0.478 20 G N 1.428 110.208 108.800 -0.034 0.000 2.155 20 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 20 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 20 G C 0.103 174.992 174.900 -0.019 0.000 0.983 20 G CA 0.050 45.137 45.100 -0.021 0.000 0.676 20 G HN 0.376 nan 8.290 nan 0.000 0.528 21 R N -0.873 119.606 120.500 -0.035 0.000 2.528 21 R HA 0.704 5.044 4.340 0.000 0.000 0.271 21 R C 0.646 176.926 176.300 -0.033 0.000 1.056 21 R CA -0.564 55.519 56.100 -0.028 0.000 1.117 21 R CB 0.656 30.936 30.300 -0.032 0.000 1.085 21 R HN 0.230 nan 8.270 nan 0.000 0.530 22 L N 2.074 123.290 121.223 -0.011 0.000 2.360 22 L HA 0.389 4.729 4.340 0.000 0.000 0.271 22 L C -0.086 176.774 176.870 -0.016 0.000 1.057 22 L CA -0.954 53.880 54.840 -0.009 0.000 0.803 22 L CB 1.045 43.109 42.059 0.008 0.000 1.207 22 L HN 0.319 nan 8.230 nan 0.000 0.445 23 I N 2.960 123.519 120.570 -0.017 0.000 2.441 23 I HA 0.273 4.443 4.170 0.000 0.000 0.287 23 I C 0.170 176.270 176.117 -0.028 0.000 1.049 23 I CA -0.184 61.119 61.300 0.005 0.000 1.381 23 I CB 1.112 39.148 38.000 0.060 0.000 1.409 23 I HN 0.285 nan 8.210 nan 0.000 0.523 24 V N 2.780 122.694 119.914 0.000 0.000 2.914 24 V HA 0.804 4.924 4.120 0.000 0.000 0.314 24 V C -0.371 175.702 176.094 -0.036 0.000 1.084 24 V CA -0.607 61.681 62.300 -0.020 0.000 0.963 24 V CB 2.008 33.863 31.823 0.053 0.000 1.025 24 V HN 0.751 nan 8.190 nan 0.000 0.432 25 S N 1.698 117.293 115.700 -0.175 0.000 2.500 25 S HA 0.717 5.187 4.470 0.000 0.000 0.301 25 S C 0.068 174.574 174.600 -0.157 0.000 1.092 25 S CA 0.140 58.233 58.200 -0.178 0.000 1.030 25 S CB 1.560 64.605 63.200 -0.258 0.000 1.031 25 S HN 1.654 nan 8.310 nan 0.000 0.483 26 T N 1.712 116.298 114.554 0.053 0.000 2.813 26 T HA 0.303 4.653 4.350 0.000 0.000 0.297 26 T C 0.977 175.700 174.700 0.037 0.000 1.036 26 T CA -0.236 61.934 62.100 0.117 0.000 1.044 26 T CB 0.314 69.308 68.868 0.210 0.000 0.993 26 T HN 0.734 nan 8.240 nan 0.000 0.535 27 E N -0.173 120.088 120.200 0.102 0.000 2.338 27 E HA -0.047 4.303 4.350 0.000 0.000 0.197 27 E C 1.891 178.511 176.600 0.033 0.000 1.007 27 E CA 0.995 57.453 56.400 0.097 0.000 0.849 27 E CB -0.350 29.420 29.700 0.116 0.000 0.774 27 E HN 0.842 nan 8.360 nan 0.000 0.506 28 C N -0.994 118.314 119.300 0.013 0.000 2.573 28 C HA 0.475 4.935 4.460 0.000 0.000 0.273 28 C C 1.620 176.397 174.990 -0.356 0.000 1.346 28 C CA -0.183 58.789 59.018 -0.076 0.000 1.702 28 C CB -1.042 26.725 27.740 0.045 0.000 1.751 28 C HN 0.448 nan 8.230 nan 0.000 0.583 29 G N 0.083 108.720 108.800 -0.270 0.000 2.132 29 G HA2 -0.194 3.767 3.960 0.000 0.000 0.234 29 G HA3 -0.194 3.767 3.960 0.000 0.000 0.234 29 G C -0.390 174.261 174.900 -0.414 0.000 0.989 29 G CA 0.211 45.119 45.100 -0.320 0.000 0.676 29 G HN 0.825 nan 8.290 nan 0.000 0.522 30 H N -0.781 118.267 119.070 -0.036 0.000 2.488 30 H HA 0.567 5.123 4.556 0.000 0.000 0.322 30 H C -0.077 175.034 175.328 -0.360 0.000 1.078 30 H CA -0.841 55.106 56.048 -0.170 0.000 1.260 30 H CB 1.985 31.738 29.762 -0.015 0.000 1.425 30 H HN 0.142 nan 8.280 nan 0.000 0.471 31 V N 5.164 124.765 119.914 -0.522 0.000 2.435 31 V HA 0.377 4.497 4.120 0.000 0.000 0.290 31 V C -0.652 174.959 176.094 -0.806 0.000 1.030 31 V CA -0.431 61.603 62.300 -0.443 0.000 0.881 31 V CB 0.485 32.174 31.823 -0.224 0.000 0.983 31 V HN 0.574 nan 8.190 nan 0.000 0.445 32 F N 2.056 121.996 119.950 -0.016 0.000 2.664 32 F HA 0.605 5.132 4.527 0.000 0.000 0.317 32 F C 0.436 176.217 175.800 -0.032 0.000 1.108 32 F CA -0.910 57.074 58.000 -0.027 0.000 0.957 32 F CB 0.987 39.957 39.000 -0.050 0.000 1.365 32 F HN 0.672 nan 8.300 nan 0.000 0.475 33 C N -0.083 119.321 119.300 0.174 0.000 2.595 33 C HA 0.446 4.906 4.460 0.000 0.000 0.384 33 C C 1.754 176.780 174.990 0.060 0.000 1.289 33 C CA 0.168 59.232 59.018 0.078 0.000 2.372 33 C CB 0.638 28.399 27.740 0.036 0.000 2.593 33 C HN 0.980 nan 8.230 nan 0.000 0.639 34 S N 0.560 116.274 115.700 0.024 0.000 2.382 34 S HA -0.265 4.205 4.470 0.000 0.000 0.228 34 S C 1.809 176.392 174.600 -0.027 0.000 1.027 34 S CA 1.692 59.895 58.200 0.005 0.000 0.991 34 S CB -0.746 62.465 63.200 0.019 0.000 0.823 34 S HN 0.958 nan 8.310 nan 0.000 0.469 35 Q N 0.321 120.108 119.800 -0.021 0.000 2.050 35 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 35 Q C 2.184 178.148 176.000 -0.060 0.000 0.980 35 Q CA 1.975 57.758 55.803 -0.034 0.000 0.840 35 Q CB -0.450 28.274 28.738 -0.022 0.000 0.898 35 Q HN 0.691 nan 8.270 nan 0.000 0.424 36 C N 0.066 119.334 119.300 -0.054 0.000 2.446 36 C HA -0.111 4.349 4.460 0.000 0.000 0.277 36 C C 2.566 177.436 174.990 -0.201 0.000 1.275 36 C CA 0.393 59.356 59.018 -0.091 0.000 1.727 36 C CB -1.001 26.719 27.740 -0.033 0.000 2.010 36 C HN 0.588 nan 8.230 nan 0.000 0.486 37 L N 1.013 122.091 121.223 -0.242 0.000 2.027 37 L HA -0.033 4.308 4.340 0.000 0.000 0.206 37 L C 2.668 179.334 176.870 -0.339 0.000 1.074 37 L CA 1.833 56.426 54.840 -0.411 0.000 0.745 37 L CB -0.693 41.117 42.059 -0.415 0.000 0.898 37 L HN 0.165 nan 8.230 nan 0.000 0.433 38 R N -0.009 120.354 120.500 -0.230 0.000 2.096 38 R HA -0.134 4.206 4.340 0.000 0.000 0.235 38 R C 1.913 178.131 176.300 -0.137 0.000 1.127 38 R CA 1.467 57.467 56.100 -0.167 0.000 0.968 38 R CB -1.059 29.194 30.300 -0.079 0.000 0.861 38 R HN 0.448 nan 8.270 nan 0.000 0.440 39 D N 0.014 120.339 120.400 -0.124 0.000 2.117 39 D HA -0.108 4.532 4.640 0.000 0.000 0.197 39 D C 1.804 178.030 176.300 -0.124 0.000 0.987 39 D CA 1.223 55.161 54.000 -0.103 0.000 0.829 39 D CB -0.284 40.466 40.800 -0.084 0.000 0.961 39 D HN 0.046 nan 8.370 nan 0.000 0.460 40 S N -0.298 115.297 115.700 -0.175 0.000 2.383 40 S HA -0.086 4.384 4.470 0.000 0.000 0.229 40 S C 1.990 176.491 174.600 -0.165 0.000 1.030 40 S CA 0.619 58.707 58.200 -0.187 0.000 1.002 40 S CB -0.242 62.791 63.200 -0.279 0.000 0.829 40 S HN 0.188 nan 8.310 nan 0.000 0.467 41 L N 0.718 121.829 121.223 -0.186 0.000 2.362 41 L HA 0.009 4.349 4.340 0.000 0.000 0.219 41 L C 2.391 179.205 176.870 -0.092 0.000 1.134 41 L CA 0.881 55.632 54.840 -0.148 0.000 0.807 41 L CB -0.265 41.688 42.059 -0.178 0.000 0.927 41 L HN 0.265 nan 8.230 nan 0.000 0.447 42 K N -0.268 120.082 120.400 -0.084 0.000 2.211 42 K HA -0.082 4.238 4.320 0.000 0.000 0.203 42 K C 1.315 177.884 176.600 -0.053 0.000 1.050 42 K CA 0.973 57.224 56.287 -0.058 0.000 0.945 42 K CB 0.005 32.474 32.500 -0.052 0.000 0.732 42 K HN 0.310 nan 8.250 nan 0.000 0.451 43 N N -0.729 117.934 118.700 -0.062 0.000 2.348 43 N HA 0.103 4.843 4.740 0.000 0.000 0.183 43 N C -0.464 175.016 175.510 -0.050 0.000 1.094 43 N CA 0.278 53.297 53.050 -0.051 0.000 0.885 43 N CB 1.226 39.681 38.487 -0.053 0.000 1.065 43 N HN 0.033 nan 8.380 nan 0.000 0.472 44 A N -0.004 122.778 122.820 -0.063 0.000 2.520 44 A HA 0.499 4.819 4.320 0.000 0.000 0.298 44 A C -0.487 177.061 177.584 -0.059 0.000 1.051 44 A CA -0.632 51.372 52.037 -0.056 0.000 0.690 44 A CB 0.878 19.841 19.000 -0.061 0.000 1.281 44 A HN -0.042 nan 8.150 nan 0.000 0.402 45 N N 0.995 119.675 118.700 -0.035 0.000 2.314 45 N HA 0.063 4.803 4.740 0.000 0.000 0.200 45 N C 0.182 175.688 175.510 -0.006 0.000 1.135 45 N CA 0.988 54.026 53.050 -0.019 0.000 0.835 45 N CB 0.486 38.975 38.487 0.003 0.000 0.989 45 N HN 0.849 nan 8.380 nan 0.000 0.478 46 T N -2.656 111.882 114.554 -0.026 0.000 2.918 46 T HA 0.244 4.595 4.350 0.000 0.000 0.286 46 T C 0.359 175.036 174.700 -0.038 0.000 1.026 46 T CA -0.840 61.254 62.100 -0.009 0.000 1.031 46 T CB 1.868 70.733 68.868 -0.005 0.000 1.046 46 T HN 0.069 nan 8.240 nan 0.000 0.479 47 C N 4.039 123.344 119.300 0.007 0.000 2.596 47 C HA 0.233 4.693 4.460 0.000 0.000 0.414 47 C C -0.817 174.153 174.990 -0.033 0.000 1.396 47 C CA -1.134 57.894 59.018 0.017 0.000 1.698 47 C CB -0.326 27.504 27.740 0.149 0.000 2.572 47 C HN 0.757 nan 8.230 nan 0.000 0.604 48 P HA -0.057 nan 4.420 nan 0.000 0.219 48 P C 1.417 178.726 177.300 0.014 0.000 1.146 48 P CA 1.700 64.734 63.100 -0.111 0.000 0.808 48 P CB 0.086 31.597 31.700 -0.316 0.000 0.779 49 T N -1.625 112.973 114.554 0.074 0.000 2.953 49 T HA -0.041 4.309 4.350 0.000 0.000 0.247 49 T C 1.638 176.240 174.700 -0.163 0.000 1.029 49 T CA 1.480 63.519 62.100 -0.101 0.000 1.144 49 T CB -0.608 68.030 68.868 -0.383 0.000 0.870 49 T HN 0.251 nan 8.240 nan 0.000 0.446 50 C N 0.775 120.006 119.300 -0.116 0.000 3.336 50 C HA 0.554 5.014 4.460 0.000 0.000 0.291 50 C C 1.162 176.169 174.990 0.028 0.000 1.363 50 C CA -0.779 58.224 59.018 -0.025 0.000 1.737 50 C CB -0.784 27.008 27.740 0.086 0.000 2.274 50 C HN 0.563 nan 8.230 nan 0.000 0.663 51 R N 0.304 120.818 120.500 0.024 0.000 3.946 51 R HA -0.227 4.113 4.340 0.000 0.000 0.329 51 R C 0.218 176.543 176.300 0.042 0.000 1.209 51 R CA 1.327 57.440 56.100 0.022 0.000 0.909 51 R CB -1.750 28.555 30.300 0.008 0.000 1.355 51 R HN 0.816 nan 8.270 nan 0.000 0.539 52 K N 2.350 122.793 120.400 0.071 0.000 2.295 52 K HA 0.108 4.429 4.320 0.000 0.000 0.270 52 K C -0.095 176.550 176.600 0.074 0.000 1.011 52 K CA -0.072 56.260 56.287 0.076 0.000 0.953 52 K CB 0.590 33.149 32.500 0.097 0.000 0.956 52 K HN -0.043 nan 8.250 nan 0.000 0.477 53 K N 3.771 124.213 120.400 0.071 0.000 2.401 53 K HA 0.070 4.390 4.320 0.000 0.000 0.278 53 K C 0.707 177.372 176.600 0.109 0.000 1.018 53 K CA 0.168 56.503 56.287 0.080 0.000 0.981 53 K CB 0.343 32.893 32.500 0.084 0.000 0.933 53 K HN 0.603 nan 8.250 nan 0.000 0.477 54 I N -1.316 119.326 120.570 0.121 0.000 4.225 54 I HA 0.069 4.239 4.170 0.000 0.000 0.327 54 I C 0.279 176.552 176.117 0.259 0.000 1.422 54 I CA -0.843 60.570 61.300 0.187 0.000 1.150 54 I CB 0.085 38.191 38.000 0.177 0.000 1.192 54 I HN 0.368 nan 8.210 nan 0.000 0.440 55 N N 1.267 120.077 118.700 0.183 0.000 2.294 55 N HA -0.031 4.709 4.740 0.000 0.000 0.248 55 N C 0.264 175.875 175.510 0.168 0.000 1.300 55 N CA 0.449 53.579 53.050 0.134 0.000 0.925 55 N CB -0.200 38.270 38.487 -0.030 0.000 1.188 55 N HN 0.336 nan 8.380 nan 0.000 0.512 56 H N -1.375 117.735 119.070 0.066 0.000 2.826 56 H HA -0.103 4.453 4.556 0.000 0.000 0.306 56 H C -0.394 174.900 175.328 -0.056 0.000 1.235 56 H CA 0.852 56.906 56.048 0.010 0.000 1.150 56 H CB -1.216 28.552 29.762 0.011 0.000 1.409 56 H HN 0.676 nan 8.280 nan 0.000 0.420 57 K N -0.913 119.432 120.400 -0.091 0.000 3.077 57 K HA -0.211 4.110 4.320 0.000 0.000 0.264 57 K C 0.548 176.938 176.600 -0.349 0.000 1.008 57 K CA 0.752 56.744 56.287 -0.492 0.000 0.740 57 K CB -1.259 31.044 32.500 -0.327 0.000 1.273 57 K HN 0.626 nan 8.250 nan 0.000 0.477 58 R N 0.829 121.284 120.500 -0.074 0.000 4.263 58 R HA 0.084 4.424 4.340 0.000 0.000 0.248 58 R C -0.059 176.364 176.300 0.205 0.000 1.796 58 R CA 0.016 56.166 56.100 0.083 0.000 1.518 58 R CB -0.246 30.142 30.300 0.146 0.000 1.342 58 R HN 0.399 nan 8.270 nan 0.000 0.706 59 Y N -2.806 117.545 120.300 0.085 0.000 2.677 59 Y HA 0.519 5.069 4.550 0.000 0.000 0.334 59 Y C -0.799 175.138 175.900 0.061 0.000 1.196 59 Y CA -1.777 56.326 58.100 0.006 0.000 1.059 59 Y CB 0.933 39.387 38.460 -0.010 0.000 1.315 59 Y HN 0.232 nan 8.280 nan 0.000 0.455 60 H N -2.160 116.998 119.070 0.146 0.000 3.003 60 H HA 0.712 5.268 4.556 0.000 0.000 0.327 60 H C -3.568 171.765 175.328 0.009 0.000 1.353 60 H CA -2.448 53.619 56.048 0.033 0.000 1.142 60 H CB 1.371 31.123 29.762 -0.017 0.000 1.864 60 H HN 0.426 nan 8.280 nan 0.000 0.529 61 P HA 0.192 nan 4.420 nan 0.000 0.272 61 P C -0.304 176.867 177.300 -0.214 0.000 1.223 61 P CA -0.354 62.639 63.100 -0.177 0.000 0.784 61 P CB 0.616 32.080 31.700 -0.394 0.000 0.923 62 I N -1.137 119.263 120.570 -0.282 0.000 2.436 62 I HA 0.432 4.602 4.170 0.000 0.000 0.289 62 I C -1.083 174.886 176.117 -0.245 0.000 1.010 62 I CA -1.126 60.057 61.300 -0.195 0.000 1.098 62 I CB 1.455 39.439 38.000 -0.027 0.000 1.266 62 I HN 0.146 nan 8.210 nan 0.000 0.434 63 Y N 7.560 127.925 120.300 0.108 0.000 2.650 63 Y HA 0.556 5.106 4.550 0.000 0.000 0.343 63 Y C 0.431 176.384 175.900 0.090 0.000 1.078 63 Y CA -0.654 57.504 58.100 0.097 0.000 1.356 63 Y CB 0.155 38.659 38.460 0.074 0.000 1.204 63 Y HN 0.563 nan 8.280 nan 0.000 0.508 64 I N 0.000 120.702 120.570 0.220 0.000 2.984 64 I HA 0.000 4.170 4.170 0.000 0.000 0.288 64 I CA 0.000 61.379 61.300 0.132 0.000 1.566 64 I CB 0.000 38.031 38.000 0.052 0.000 1.214 64 I HN 0.000 nan 8.210 nan 0.000 0.494