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 1rpe_1_R DATA FIRST_RESID 1 DATA SEQUENCE SISSRVKSKR IQLGLNQAEL AQKVGTTQQS IEQLENGKTK RPRFLPELAS DATA SEQUENCE ALGVSVDWLL NGT 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 0.000 174.511 174.600 -0.149 0.000 1.055 1 S CA 0.000 58.134 58.200 -0.109 0.000 1.107 1 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 2 I N 1.352 121.844 120.570 -0.131 0.000 2.406 2 I HA -0.089 4.082 4.170 0.000 0.000 0.249 2 I C 1.988 178.051 176.117 -0.091 0.000 1.122 2 I CA 1.614 62.829 61.300 -0.141 0.000 1.431 2 I CB -0.314 37.615 38.000 -0.118 0.000 1.087 2 I HN 0.749 nan 8.210 nan 0.000 0.424 3 S N 0.387 116.051 115.700 -0.060 0.000 2.370 3 S HA -0.233 4.237 4.470 0.000 0.000 0.226 3 S C 2.107 176.689 174.600 -0.029 0.000 1.033 3 S CA 1.728 59.911 58.200 -0.028 0.000 1.011 3 S CB -0.693 62.495 63.200 -0.020 0.000 0.852 3 S HN 0.653 nan 8.310 nan 0.000 0.457 4 S N 1.817 117.487 115.700 -0.050 0.000 2.368 4 S HA -0.079 4.392 4.470 0.000 0.000 0.225 4 S C 1.966 176.542 174.600 -0.040 0.000 1.030 4 S CA 0.776 58.952 58.200 -0.041 0.000 0.999 4 S CB -0.256 62.916 63.200 -0.047 0.000 0.844 4 S HN 0.448 nan 8.310 nan 0.000 0.459 5 R N 0.065 120.501 120.500 -0.107 0.000 2.189 5 R HA 0.045 4.385 4.340 0.000 0.000 0.218 5 R C 2.162 178.467 176.300 0.007 0.000 1.074 5 R CA 1.172 57.191 56.100 -0.136 0.000 0.991 5 R CB -0.344 29.647 30.300 -0.516 0.000 0.883 5 R HN 0.367 nan 8.270 nan 0.000 0.457 6 V N 1.064 120.979 119.914 0.002 0.000 2.488 6 V HA -0.184 3.936 4.120 0.000 0.000 0.246 6 V C 2.373 178.509 176.094 0.070 0.000 1.046 6 V CA 1.401 63.738 62.300 0.062 0.000 1.053 6 V CB -0.366 31.491 31.823 0.056 0.000 0.679 6 V HN 0.243 nan 8.190 nan 0.000 0.458 7 K N 0.730 121.157 120.400 0.046 0.000 1.973 7 K HA -0.187 4.133 4.320 0.000 0.000 0.212 7 K C 2.460 179.094 176.600 0.057 0.000 1.047 7 K CA 2.071 58.384 56.287 0.044 0.000 0.937 7 K CB -0.298 32.219 32.500 0.029 0.000 0.721 7 K HN 0.601 nan 8.250 nan 0.000 0.440 8 S N 1.377 117.117 115.700 0.067 0.000 2.354 8 S HA -0.183 4.287 4.470 0.000 0.000 0.219 8 S C 1.850 176.511 174.600 0.102 0.000 1.035 8 S CA 1.464 59.713 58.200 0.082 0.000 1.037 8 S CB -0.528 62.729 63.200 0.095 0.000 0.956 8 S HN 0.198 nan 8.310 nan 0.000 0.428 9 K N 1.823 122.317 120.400 0.157 0.000 2.589 9 K HA -0.019 4.301 4.320 0.000 0.000 0.195 9 K C 1.992 178.651 176.600 0.099 0.000 1.042 9 K CA 0.957 57.339 56.287 0.157 0.000 0.940 9 K CB -0.208 32.457 32.500 0.275 0.000 0.776 9 K HN 0.579 nan 8.250 nan 0.000 0.487 10 R N -1.127 119.422 120.500 0.081 0.000 2.221 10 R HA 0.096 4.436 4.340 0.000 0.000 0.195 10 R C 1.508 177.832 176.300 0.040 0.000 0.956 10 R CA 0.229 56.362 56.100 0.055 0.000 1.064 10 R CB -0.035 30.296 30.300 0.051 0.000 1.049 10 R HN 0.047 nan 8.270 nan 0.000 0.534 11 I N 2.707 123.303 120.570 0.043 0.000 2.226 11 I HA -0.232 3.938 4.170 0.000 0.000 0.245 11 I C 2.123 178.257 176.117 0.029 0.000 1.100 11 I CA 1.582 62.901 61.300 0.033 0.000 1.374 11 I CB -0.307 37.714 38.000 0.035 0.000 1.057 11 I HN 0.339 nan 8.210 nan 0.000 0.413 12 Q N -0.710 119.110 119.800 0.035 0.000 2.444 12 Q HA 0.045 4.386 4.340 0.000 0.000 0.206 12 Q C 1.439 177.450 176.000 0.018 0.000 0.948 12 Q CA 0.838 56.656 55.803 0.025 0.000 0.946 12 Q CB -0.191 28.563 28.738 0.027 0.000 1.027 12 Q HN 0.436 nan 8.270 nan 0.000 0.513 13 L N -0.279 120.957 121.223 0.021 0.000 2.693 13 L HA 0.378 4.718 4.340 0.000 0.000 0.235 13 L C 0.966 177.842 176.870 0.011 0.000 1.127 13 L CA 0.234 55.083 54.840 0.015 0.000 0.914 13 L CB 0.367 42.437 42.059 0.018 0.000 1.193 13 L HN 0.515 nan 8.230 nan 0.000 0.502 14 G N 1.165 109.972 108.800 0.012 0.000 2.168 14 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 14 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 14 G C 0.109 175.013 174.900 0.007 0.000 0.997 14 G CA 0.143 45.248 45.100 0.008 0.000 0.708 14 G HN 0.240 nan 8.290 nan 0.000 0.520 15 L N 0.831 122.059 121.223 0.009 0.000 2.334 15 L HA 0.485 4.825 4.340 0.000 0.000 0.277 15 L C 0.618 177.492 176.870 0.005 0.000 1.075 15 L CA -1.095 53.748 54.840 0.006 0.000 0.804 15 L CB 0.987 43.050 42.059 0.007 0.000 1.174 15 L HN 0.384 nan 8.230 nan 0.000 0.438 16 N N 1.040 119.740 118.700 0.000 0.000 2.495 16 N HA 0.131 4.871 4.740 0.000 0.000 0.280 16 N C 0.286 175.793 175.510 -0.005 0.000 1.168 16 N CA -0.695 52.355 53.050 -0.001 0.000 0.978 16 N CB 0.600 39.085 38.487 -0.003 0.000 1.191 16 N HN 0.540 nan 8.380 nan 0.000 0.497 17 Q N -0.070 119.727 119.800 -0.004 0.000 2.173 17 Q HA -0.248 4.092 4.340 0.000 0.000 0.208 17 Q C 1.700 177.683 176.000 -0.027 0.000 0.989 17 Q CA 2.475 58.272 55.803 -0.010 0.000 0.872 17 Q CB -0.325 28.410 28.738 -0.005 0.000 0.909 17 Q HN 0.822 nan 8.270 nan 0.000 0.420 18 A N 1.477 124.283 122.820 -0.024 0.000 1.873 18 A HA -0.217 4.103 4.320 0.000 0.000 0.215 18 A C 1.846 179.409 177.584 -0.035 0.000 1.186 18 A CA 1.667 53.685 52.037 -0.032 0.000 0.616 18 A CB -0.541 18.446 19.000 -0.022 0.000 0.823 18 A HN 0.577 nan 8.150 nan 0.000 0.442 19 E N -0.367 119.818 120.200 -0.025 0.000 2.435 19 E HA -0.049 4.301 4.350 0.000 0.000 0.195 19 E C 1.705 178.289 176.600 -0.027 0.000 1.029 19 E CA 0.879 57.265 56.400 -0.023 0.000 0.865 19 E CB -0.222 29.470 29.700 -0.014 0.000 0.833 19 E HN 0.458 nan 8.360 nan 0.000 0.510 20 L N 1.415 122.621 121.223 -0.029 0.000 2.127 20 L HA 0.169 4.509 4.340 0.000 0.000 0.203 20 L C 2.404 179.234 176.870 -0.068 0.000 1.080 20 L CA 1.728 56.551 54.840 -0.030 0.000 0.768 20 L CB -0.445 41.606 42.059 -0.014 0.000 0.924 20 L HN 0.127 nan 8.230 nan 0.000 0.444 21 A N -1.136 121.627 122.820 -0.095 0.000 2.070 21 A HA -0.180 4.140 4.320 0.000 0.000 0.220 21 A C 2.194 179.698 177.584 -0.133 0.000 1.159 21 A CA 1.386 53.328 52.037 -0.158 0.000 0.656 21 A CB -0.468 18.447 19.000 -0.142 0.000 0.800 21 A HN 0.568 nan 8.150 nan 0.000 0.453 22 Q N 0.194 119.945 119.800 -0.081 0.000 2.062 22 Q HA -0.111 4.229 4.340 0.000 0.000 0.196 22 Q C 2.012 177.983 176.000 -0.048 0.000 0.967 22 Q CA 1.648 57.417 55.803 -0.057 0.000 0.832 22 Q CB -0.189 28.526 28.738 -0.038 0.000 0.899 22 Q HN 0.823 nan 8.270 nan 0.000 0.442 23 K N -0.179 120.196 120.400 -0.041 0.000 2.007 23 K HA -0.004 4.316 4.320 0.000 0.000 0.206 23 K C 2.050 178.632 176.600 -0.030 0.000 1.047 23 K CA 1.152 57.424 56.287 -0.025 0.000 0.937 23 K CB -0.572 31.922 32.500 -0.011 0.000 0.718 23 K HN -0.037 nan 8.250 nan 0.000 0.438 24 V N 1.440 121.322 119.914 -0.054 0.000 2.982 24 V HA -0.115 4.005 4.120 0.000 0.000 0.265 24 V C 1.183 177.228 176.094 -0.082 0.000 1.122 24 V CA 1.528 63.790 62.300 -0.063 0.000 1.143 24 V CB -1.387 30.351 31.823 -0.141 0.000 0.726 24 V HN 0.732 nan 8.190 nan 0.000 0.507 25 G N 0.318 109.064 108.800 -0.091 0.000 2.326 25 G HA2 -0.195 3.765 3.960 0.000 0.000 0.286 25 G HA3 -0.195 3.765 3.960 0.000 0.000 0.286 25 G C 0.047 174.871 174.900 -0.127 0.000 1.096 25 G CA 0.521 45.578 45.100 -0.071 0.000 1.003 25 G HN 0.711 nan 8.290 nan 0.000 0.503 26 T N -1.581 112.854 114.554 -0.199 0.000 2.665 26 T HA 0.765 5.115 4.350 0.000 0.000 0.303 26 T C 0.607 175.189 174.700 -0.196 0.000 1.334 26 T CA 1.008 62.953 62.100 -0.259 0.000 1.011 26 T CB 1.214 69.706 68.868 -0.626 0.000 1.573 26 T HN 1.441 nan 8.240 nan 0.000 0.492 27 T N -0.064 114.387 114.554 -0.173 0.000 2.847 27 T HA 0.337 4.687 4.350 0.000 0.000 0.279 27 T C 1.062 175.691 174.700 -0.118 0.000 0.984 27 T CA -0.135 61.901 62.100 -0.107 0.000 0.988 27 T CB 1.280 70.112 68.868 -0.059 0.000 1.040 27 T HN 0.592 nan 8.240 nan 0.000 0.528 28 Q N 0.218 119.974 119.800 -0.072 0.000 2.083 28 Q HA -0.148 4.193 4.340 0.000 0.000 0.198 28 Q C 2.094 178.072 176.000 -0.036 0.000 0.969 28 Q CA 1.670 57.440 55.803 -0.055 0.000 0.838 28 Q CB -0.318 28.399 28.738 -0.034 0.000 0.900 28 Q HN 0.848 nan 8.270 nan 0.000 0.436 29 Q N 0.113 119.898 119.800 -0.025 0.000 2.112 29 Q HA -0.110 4.230 4.340 0.000 0.000 0.206 29 Q C 2.215 178.224 176.000 0.015 0.000 0.987 29 Q CA 2.258 58.059 55.803 -0.003 0.000 0.858 29 Q CB -0.221 28.517 28.738 0.000 0.000 0.905 29 Q HN 0.242 nan 8.270 nan 0.000 0.420 30 S N -0.317 115.385 115.700 0.004 0.000 2.402 30 S HA -0.042 4.428 4.470 0.000 0.000 0.229 30 S C 1.586 176.251 174.600 0.109 0.000 1.021 30 S CA 0.602 58.843 58.200 0.069 0.000 0.974 30 S CB -0.039 63.178 63.200 0.029 0.000 0.800 30 S HN 0.264 nan 8.310 nan 0.000 0.484 31 I N 1.591 122.158 120.570 -0.005 0.000 2.546 31 I HA -0.015 4.155 4.170 0.000 0.000 0.255 31 I C 2.492 178.647 176.117 0.063 0.000 1.163 31 I CA 0.976 62.295 61.300 0.032 0.000 1.457 31 I CB -0.968 37.007 38.000 -0.043 0.000 1.092 31 I HN 0.339 nan 8.210 nan 0.000 0.434 32 E N 1.185 121.409 120.200 0.040 0.000 2.046 32 E HA -0.204 4.146 4.350 0.000 0.000 0.190 32 E C 2.005 178.630 176.600 0.043 0.000 0.982 32 E CA 1.095 57.516 56.400 0.034 0.000 0.800 32 E CB 0.121 29.833 29.700 0.020 0.000 0.756 32 E HN 0.605 nan 8.360 nan 0.000 0.449 33 Q N 0.466 120.298 119.800 0.054 0.000 2.124 33 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 33 Q C 2.405 178.434 176.000 0.047 0.000 0.977 33 Q CA 1.133 56.964 55.803 0.047 0.000 0.850 33 Q CB -0.398 28.368 28.738 0.047 0.000 0.901 33 Q HN 0.179 nan 8.270 nan 0.000 0.429 34 L N 1.596 122.866 121.223 0.079 0.000 1.943 34 L HA -0.190 4.150 4.340 0.000 0.000 0.215 34 L C 2.099 178.994 176.870 0.041 0.000 1.074 34 L CA 1.981 56.862 54.840 0.068 0.000 0.759 34 L CB -0.598 41.548 42.059 0.144 0.000 0.888 34 L HN 0.131 nan 8.230 nan 0.000 0.433 35 E N -0.613 119.618 120.200 0.053 0.000 2.219 35 E HA -0.221 4.129 4.350 0.000 0.000 0.198 35 E C 0.922 177.533 176.600 0.018 0.000 0.998 35 E CA 1.121 57.540 56.400 0.032 0.000 0.818 35 E CB -0.166 29.556 29.700 0.037 0.000 0.741 35 E HN 0.513 nan 8.360 nan 0.000 0.477 36 N N -0.674 118.038 118.700 0.020 0.000 2.279 36 N HA 0.043 4.783 4.740 0.000 0.000 0.226 36 N C 0.458 175.972 175.510 0.007 0.000 1.126 36 N CA 0.653 53.711 53.050 0.012 0.000 0.846 36 N CB 1.188 39.683 38.487 0.014 0.000 1.050 36 N HN 0.229 nan 8.380 nan 0.000 0.502 37 G N 1.058 109.860 108.800 0.003 0.000 2.166 37 G HA2 -0.360 3.600 3.960 0.000 0.000 0.260 37 G HA3 -0.360 3.600 3.960 0.000 0.000 0.260 37 G C 1.142 176.040 174.900 -0.003 0.000 0.986 37 G CA 0.776 45.872 45.100 -0.005 0.000 0.683 37 G HN 0.385 nan 8.290 nan 0.000 0.527 38 K N -0.403 120.000 120.400 0.006 0.000 2.296 38 K HA 0.185 4.505 4.320 0.000 0.000 0.200 38 K C 1.348 177.950 176.600 0.002 0.000 1.048 38 K CA 1.294 57.585 56.287 0.006 0.000 0.966 38 K CB 0.247 32.756 32.500 0.015 0.000 0.754 38 K HN 0.553 nan 8.250 nan 0.000 0.466 39 T N -1.614 112.940 114.554 -0.000 0.000 2.916 39 T HA 0.282 4.632 4.350 0.000 0.000 0.298 39 T C 0.272 174.949 174.700 -0.038 0.000 1.031 39 T CA -0.989 61.101 62.100 -0.017 0.000 0.993 39 T CB 1.956 70.817 68.868 -0.012 0.000 1.045 39 T HN -0.184 nan 8.240 nan 0.000 0.454 40 K N 2.076 122.446 120.400 -0.050 0.000 2.019 40 K HA 0.154 4.474 4.320 0.000 0.000 0.209 40 K C 0.862 177.408 176.600 -0.090 0.000 1.032 40 K CA 0.430 56.680 56.287 -0.061 0.000 0.947 40 K CB -0.000 32.469 32.500 -0.052 0.000 0.757 40 K HN 0.425 nan 8.250 nan 0.000 0.444 41 R N 2.463 122.904 120.500 -0.099 0.000 2.471 41 R HA 0.174 4.514 4.340 0.000 0.000 0.292 41 R C -2.541 173.643 176.300 -0.192 0.000 1.192 41 R CA -1.816 54.206 56.100 -0.130 0.000 1.257 41 R CB 0.492 30.734 30.300 -0.096 0.000 1.130 41 R HN 0.052 nan 8.270 nan 0.000 0.558 42 P HA 0.103 nan 4.420 nan 0.000 0.272 42 P C -0.134 176.859 177.300 -0.511 0.000 1.240 42 P CA -0.242 62.526 63.100 -0.555 0.000 0.791 42 P CB 0.851 31.858 31.700 -1.154 0.000 0.978 43 R N 0.393 120.635 120.500 -0.431 0.000 2.210 43 R HA 0.058 4.399 4.340 0.000 0.000 0.203 43 R C 1.361 177.570 176.300 -0.151 0.000 1.010 43 R CA 0.933 56.915 56.100 -0.196 0.000 1.008 43 R CB -0.419 29.854 30.300 -0.045 0.000 0.923 43 R HN 0.544 nan 8.270 nan 0.000 0.469 44 F N -0.757 119.196 119.950 0.005 0.000 2.676 44 F HA 0.191 4.718 4.527 0.000 0.000 0.300 44 F C 1.494 177.301 175.800 0.011 0.000 1.160 44 F CA -0.588 57.417 58.000 0.008 0.000 1.401 44 F CB -0.388 38.617 39.000 0.008 0.000 1.037 44 F HN -0.181 nan 8.300 nan 0.000 0.522 45 L N 2.171 123.266 121.223 -0.213 0.000 2.043 45 L HA -0.064 4.276 4.340 0.000 0.000 0.212 45 L C -0.622 176.266 176.870 0.031 0.000 1.075 45 L CA 2.106 56.881 54.840 -0.109 0.000 0.752 45 L CB -1.544 40.430 42.059 -0.142 0.000 0.891 45 L HN 0.018 nan 8.230 nan 0.000 0.432 46 P HA -0.122 nan 4.420 nan 0.000 0.217 46 P C 1.185 178.534 177.300 0.083 0.000 1.150 46 P CA 1.372 64.504 63.100 0.055 0.000 0.832 46 P CB 0.047 31.772 31.700 0.041 0.000 0.787 47 E N -0.962 119.308 120.200 0.117 0.000 2.216 47 E HA -0.085 4.266 4.350 0.000 0.000 0.192 47 E C 1.803 178.480 176.600 0.129 0.000 0.988 47 E CA 0.312 56.779 56.400 0.113 0.000 0.834 47 E CB -0.890 28.876 29.700 0.110 0.000 0.772 47 E HN 0.076 nan 8.360 nan 0.000 0.479 48 L N 1.085 122.426 121.223 0.196 0.000 1.976 48 L HA -0.101 4.239 4.340 0.000 0.000 0.209 48 L C 2.147 179.102 176.870 0.141 0.000 1.071 48 L CA 2.220 57.184 54.840 0.205 0.000 0.746 48 L CB -1.035 41.208 42.059 0.307 0.000 0.890 48 L HN 0.119 nan 8.230 nan 0.000 0.432 49 A N -1.805 121.091 122.820 0.127 0.000 2.032 49 A HA -0.251 4.069 4.320 0.000 0.000 0.221 49 A C 2.520 180.161 177.584 0.095 0.000 1.165 49 A CA 2.041 54.151 52.037 0.122 0.000 0.645 49 A CB -1.000 18.064 19.000 0.106 0.000 0.807 49 A HN 0.546 nan 8.150 nan 0.000 0.453 50 S N -1.569 114.179 115.700 0.081 0.000 2.496 50 S HA 0.267 4.737 4.470 0.000 0.000 0.224 50 S C 1.783 176.414 174.600 0.051 0.000 0.996 50 S CA 0.940 59.175 58.200 0.058 0.000 0.927 50 S CB -0.216 63.014 63.200 0.050 0.000 0.774 50 S HN 0.754 nan 8.310 nan 0.000 0.524 51 A N 0.407 123.264 122.820 0.062 0.000 2.115 51 A HA 0.425 4.745 4.320 0.000 0.000 0.211 51 A C 1.510 179.123 177.584 0.050 0.000 1.169 51 A CA 0.130 52.195 52.037 0.046 0.000 0.787 51 A CB -0.110 18.913 19.000 0.038 0.000 0.858 51 A HN 0.510 nan 8.150 nan 0.000 0.474 52 L N -0.482 120.785 121.223 0.073 0.000 2.628 52 L HA 0.225 4.565 4.340 0.000 0.000 0.229 52 L C 1.405 178.307 176.870 0.053 0.000 1.137 52 L CA 0.302 55.192 54.840 0.084 0.000 0.909 52 L CB -0.390 41.758 42.059 0.149 0.000 1.137 52 L HN 0.466 nan 8.230 nan 0.000 0.470 53 G N 1.918 110.739 108.800 0.035 0.000 2.421 53 G HA2 -0.238 3.722 3.960 0.000 0.000 0.300 53 G HA3 -0.238 3.722 3.960 0.000 0.000 0.300 53 G C 0.156 175.045 174.900 -0.019 0.000 0.974 53 G CA 0.759 45.862 45.100 0.005 0.000 1.062 53 G HN 0.366 nan 8.290 nan 0.000 0.514 54 V N -3.656 116.277 119.914 0.033 0.000 3.105 54 V HA 0.986 5.106 4.120 0.000 0.000 0.311 54 V C 0.319 176.469 176.094 0.094 0.000 1.282 54 V CA -0.067 62.254 62.300 0.035 0.000 1.065 54 V CB 1.740 33.666 31.823 0.171 0.000 1.136 54 V HN 1.443 nan 8.190 nan 0.000 0.469 55 S N -0.738 115.047 115.700 0.141 0.000 2.509 55 S HA 0.486 4.956 4.470 0.000 0.000 0.297 55 S C 0.726 175.425 174.600 0.165 0.000 1.118 55 S CA 0.010 58.286 58.200 0.128 0.000 1.074 55 S CB 1.393 64.654 63.200 0.103 0.000 1.038 55 S HN 1.152 nan 8.310 nan 0.000 0.498 56 V N 2.809 122.785 119.914 0.103 0.000 2.453 56 V HA -0.180 3.940 4.120 0.000 0.000 0.252 56 V C 2.225 178.359 176.094 0.067 0.000 1.068 56 V CA 2.495 64.840 62.300 0.074 0.000 1.070 56 V CB -1.139 30.707 31.823 0.039 0.000 0.664 56 V HN 0.977 nan 8.190 nan 0.000 0.461 57 D N -1.510 118.941 120.400 0.085 0.000 2.097 57 D HA -0.201 4.439 4.640 0.000 0.000 0.197 57 D C 1.737 178.089 176.300 0.088 0.000 0.984 57 D CA 1.293 55.334 54.000 0.069 0.000 0.826 57 D CB -0.205 40.640 40.800 0.074 0.000 0.973 57 D HN 0.526 nan 8.370 nan 0.000 0.460 58 W N 1.225 122.525 121.300 -0.000 0.000 2.317 58 W HA -0.214 4.446 4.660 0.000 0.000 0.318 58 W C 1.964 178.484 176.519 0.002 0.000 1.227 58 W CA 1.533 58.878 57.345 0.001 0.000 1.269 58 W CB -0.681 28.781 29.460 0.004 0.000 1.155 58 W HN 0.007 nan 8.180 nan 0.000 0.484 59 L N -0.297 120.943 121.223 0.029 0.000 1.971 59 L HA -0.322 4.018 4.340 0.000 0.000 0.215 59 L C 2.631 179.364 176.870 -0.230 0.000 1.072 59 L CA 1.866 56.617 54.840 -0.149 0.000 0.758 59 L CB -1.305 40.769 42.059 0.026 0.000 0.889 59 L HN 0.133 nan 8.230 nan 0.000 0.433 60 L N 0.132 121.281 121.223 -0.122 0.000 1.937 60 L HA -0.255 4.085 4.340 0.000 0.000 0.213 60 L C 2.029 178.813 176.870 -0.143 0.000 1.077 60 L CA 2.337 57.110 54.840 -0.111 0.000 0.758 60 L CB -0.471 41.551 42.059 -0.061 0.000 0.888 60 L HN 0.526 nan 8.230 nan 0.000 0.433 61 N N -0.893 117.731 118.700 -0.127 0.000 2.336 61 N HA 0.059 4.799 4.740 0.000 0.000 0.189 61 N C 1.182 176.596 175.510 -0.161 0.000 1.113 61 N CA 0.721 53.704 53.050 -0.112 0.000 0.858 61 N CB 0.229 38.683 38.487 -0.055 0.000 0.970 61 N HN 0.375 nan 8.380 nan 0.000 0.471 62 G N -0.981 107.639 108.800 -0.300 0.000 2.205 62 G HA2 -0.345 3.615 3.960 0.000 0.000 0.269 62 G HA3 -0.345 3.615 3.960 0.000 0.000 0.269 62 G C 0.303 175.103 174.900 -0.168 0.000 0.977 62 G CA 1.281 46.098 45.100 -0.471 0.000 0.652 62 G HN 0.492 nan 8.290 nan 0.000 0.539 63 T N 0.000 114.535 114.554 -0.031 0.000 3.816 63 T HA 0.000 4.350 4.350 0.000 0.000 0.228 63 T CA 0.000 62.147 62.100 0.078 0.000 1.349 63 T CB 0.000 68.892 68.868 0.041 0.000 0.612 63 T HN 0.000 nan 8.240 nan 0.000 0.658