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 1z1x_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSVHPcCDPV KCEPREGEHc ISGPccRNcK FLNAGTIcKR AMLDGLHDYc DATA SEQUENCE TGVTSDcPRN RYNH 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.472 175.510 -0.064 0.000 1.280 1 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 1 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 2 S N 0.545 116.223 115.700 -0.037 0.000 2.870 2 S HA 0.040 4.510 4.470 -0.000 0.000 0.251 2 S C 0.313 174.900 174.600 -0.021 0.000 1.430 2 S CA 0.183 58.368 58.200 -0.024 0.000 1.033 2 S CB -0.550 62.645 63.200 -0.008 0.000 0.858 2 S HN 0.455 nan 8.310 nan 0.000 0.505 3 V N 1.106 121.023 119.914 0.006 0.000 2.992 3 V HA -0.044 4.076 4.120 -0.000 0.000 0.294 3 V C 0.651 176.788 176.094 0.073 0.000 1.254 3 V CA 0.333 62.654 62.300 0.036 0.000 1.359 3 V CB -0.642 31.205 31.823 0.040 0.000 0.914 3 V HN 0.669 nan 8.190 nan 0.000 0.519 4 H N 5.926 124.992 119.070 -0.007 0.000 2.610 4 H HA 0.294 4.850 4.556 -0.000 0.000 0.336 4 H C -1.607 173.713 175.328 -0.013 0.000 1.087 4 H CA -2.026 54.017 56.048 -0.009 0.000 1.405 4 H CB 1.622 31.379 29.762 -0.009 0.000 1.460 4 H HN 0.401 nan 8.280 nan 0.000 0.538 5 P HA -0.107 nan 4.420 nan 0.000 0.218 5 P C 0.987 178.231 177.300 -0.092 0.000 1.148 5 P CA 1.093 64.212 63.100 0.030 0.000 0.822 5 P CB 0.287 32.006 31.700 0.032 0.000 0.784 6 c N -2.698 115.733 118.600 -0.282 0.000 2.634 6 c HA 0.195 4.765 4.570 -0.000 0.000 0.268 6 c C 1.534 175.520 174.090 -0.174 0.000 1.322 6 c CA -0.697 55.456 56.329 -0.293 0.000 1.737 6 c CB -1.303 40.921 42.510 -0.476 0.000 1.976 6 c HN 0.260 nan 8.230 nan 0.000 0.547 7 C N 2.615 121.860 119.300 -0.092 0.000 2.452 7 C HA 0.368 4.828 4.460 -0.000 0.000 0.379 7 C C -0.108 174.876 174.990 -0.010 0.000 1.275 7 C CA -0.159 58.848 59.018 -0.019 0.000 2.056 7 C CB -0.346 27.427 27.740 0.055 0.000 2.506 7 C HN 0.516 nan 8.230 nan 0.000 0.560 8 D N 6.677 127.070 120.400 -0.011 0.000 2.443 8 D HA 0.274 4.914 4.640 -0.000 0.000 0.221 8 D C -1.326 174.976 176.300 0.003 0.000 1.097 8 D CA -1.815 52.180 54.000 -0.007 0.000 0.865 8 D CB 1.497 42.290 40.800 -0.011 0.000 1.034 8 D HN 0.468 nan 8.370 nan 0.000 0.511 9 P HA -0.101 nan 4.420 nan 0.000 0.229 9 P C 1.411 178.716 177.300 0.007 0.000 1.160 9 P CA 0.447 63.553 63.100 0.011 0.000 0.777 9 P CB 0.271 31.978 31.700 0.013 0.000 0.814 10 V N -1.077 118.839 119.914 0.004 0.000 2.649 10 V HA -0.047 4.073 4.120 -0.000 0.000 0.248 10 V C 1.978 178.075 176.094 0.004 0.000 1.054 10 V CA 1.395 63.697 62.300 0.004 0.000 1.073 10 V CB -1.260 30.564 31.823 0.002 0.000 0.699 10 V HN 0.100 nan 8.190 nan 0.000 0.463 11 K N -0.820 119.582 120.400 0.003 0.000 2.354 11 K HA 0.275 4.595 4.320 -0.000 0.000 0.194 11 K C 1.085 177.689 176.600 0.007 0.000 1.045 11 K CA 0.596 56.885 56.287 0.004 0.000 1.026 11 K CB -0.072 32.430 32.500 0.002 0.000 0.866 11 K HN 0.293 nan 8.250 nan 0.000 0.530 12 C N 2.273 121.578 119.300 0.008 0.000 4.454 12 C HA -0.141 4.319 4.460 -0.000 0.000 0.298 12 C C -0.187 174.810 174.990 0.011 0.000 1.384 12 C CA 0.690 59.716 59.018 0.012 0.000 2.002 12 C CB -2.169 25.579 27.740 0.014 0.000 1.249 12 C HN 0.710 nan 8.230 nan 0.000 0.783 13 E N -0.111 120.091 120.200 0.004 0.000 2.378 13 E HA 0.617 4.967 4.350 -0.000 0.000 0.265 13 E C -2.517 174.073 176.600 -0.017 0.000 0.932 13 E CA -1.772 54.627 56.400 -0.001 0.000 0.795 13 E CB 1.675 31.375 29.700 -0.001 0.000 1.296 13 E HN 0.131 nan 8.360 nan 0.000 0.438 14 P HA 0.081 nan 4.420 nan 0.000 0.271 14 P C -1.245 176.021 177.300 -0.057 0.000 1.216 14 P CA -0.046 63.016 63.100 -0.063 0.000 0.776 14 P CB 0.327 31.976 31.700 -0.085 0.000 0.881 15 R N 1.489 121.949 120.500 -0.067 0.000 2.640 15 R HA 0.036 4.376 4.340 -0.000 0.000 0.270 15 R C 0.148 176.416 176.300 -0.053 0.000 1.024 15 R CA -0.398 55.671 56.100 -0.052 0.000 1.085 15 R CB -0.225 30.044 30.300 -0.052 0.000 0.963 15 R HN 0.412 nan 8.270 nan 0.000 0.426 16 E N 1.632 121.811 120.200 -0.035 0.000 2.585 16 E HA 0.006 4.356 4.350 -0.000 0.000 0.252 16 E C 0.862 177.441 176.600 -0.034 0.000 0.981 16 E CA 1.423 57.808 56.400 -0.025 0.000 0.943 16 E CB -0.080 29.611 29.700 -0.016 0.000 0.923 16 E HN 0.801 nan 8.360 nan 0.000 0.486 17 G N 3.844 112.626 108.800 -0.029 0.000 2.339 17 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.209 17 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.209 17 G C -0.043 174.796 174.900 -0.101 0.000 1.015 17 G CA 0.047 45.122 45.100 -0.041 0.000 0.635 17 G HN 0.574 nan 8.290 nan 0.000 0.499 18 E N -0.065 120.055 120.200 -0.133 0.000 2.322 18 E HA 0.562 4.911 4.350 -0.000 0.000 0.257 18 E C 0.569 177.060 176.600 -0.181 0.000 1.155 18 E CA -0.272 55.977 56.400 -0.252 0.000 0.936 18 E CB 0.622 30.194 29.700 -0.214 0.000 1.130 18 E HN 0.614 nan 8.360 nan 0.000 0.465 19 H N -1.440 117.438 119.070 -0.320 0.000 2.545 19 H HA 0.169 4.725 4.556 -0.000 0.000 0.283 19 H C 0.544 175.520 175.328 -0.586 0.000 0.997 19 H CA 0.175 55.893 56.048 -0.550 0.000 1.269 19 H CB 0.677 29.803 29.762 -1.060 0.000 1.451 19 H HN 0.549 nan 8.280 nan 0.000 0.508 20 c N -1.013 117.384 118.600 -0.338 0.000 3.340 20 c HA 0.410 4.980 4.570 -0.000 0.000 0.333 20 c C 1.132 175.130 174.090 -0.155 0.000 1.464 20 c CA -0.986 55.217 56.329 -0.209 0.000 1.337 20 c CB 0.910 43.319 42.510 -0.169 0.000 1.740 20 c HN 0.104 nan 8.230 nan 0.000 0.450 21 I N 1.520 122.040 120.570 -0.083 0.000 2.726 21 I HA 0.187 4.357 4.170 -0.000 0.000 0.243 21 I C 1.203 177.307 176.117 -0.021 0.000 1.082 21 I CA 1.434 62.665 61.300 -0.115 0.000 1.447 21 I CB -0.943 37.069 38.000 0.019 0.000 1.250 21 I HN 1.012 nan 8.210 nan 0.000 0.453 22 S N -0.645 115.111 115.700 0.093 0.000 2.596 22 S HA 0.816 5.286 4.470 -0.000 0.000 0.270 22 S C -0.426 174.237 174.600 0.105 0.000 1.155 22 S CA -0.070 58.209 58.200 0.132 0.000 0.827 22 S CB 2.464 65.779 63.200 0.192 0.000 1.130 22 S HN 0.717 nan 8.310 nan 0.000 0.467 23 G N 0.472 109.329 108.800 0.094 0.000 2.337 23 G HA2 0.405 4.365 3.960 -0.000 0.000 0.310 23 G HA3 0.405 4.365 3.960 -0.000 0.000 0.310 23 G C -3.078 171.869 174.900 0.078 0.000 1.534 23 G CA -0.460 44.692 45.100 0.087 0.000 0.982 23 G HN 0.499 nan 8.290 nan 0.000 0.672 24 P HA 0.037 nan 4.420 nan 0.000 0.217 24 P C 1.309 178.648 177.300 0.064 0.000 1.148 24 P CA 1.362 64.492 63.100 0.050 0.000 0.828 24 P CB 0.227 31.948 31.700 0.036 0.000 0.783 25 c N -2.157 116.496 118.600 0.088 0.000 2.563 25 c HA 0.416 4.986 4.570 -0.000 0.000 0.307 25 c C 0.732 174.932 174.090 0.184 0.000 1.371 25 c CA -0.630 55.769 56.329 0.116 0.000 1.772 25 c CB -1.571 40.996 42.510 0.095 0.000 2.283 25 c HN 0.254 nan 8.230 nan 0.000 0.570 26 c N 2.389 121.079 118.600 0.151 0.000 2.408 26 c HA 0.817 5.387 4.570 -0.000 0.000 0.321 26 c C -0.318 173.819 174.090 0.078 0.000 1.245 26 c CA -0.383 56.031 56.329 0.141 0.000 1.523 26 c CB 0.337 42.917 42.510 0.117 0.000 2.178 26 c HN 0.740 nan 8.230 nan 0.000 0.488 27 R N 5.131 125.661 120.500 0.050 0.000 2.512 27 R HA 0.320 4.660 4.340 -0.000 0.000 0.291 27 R C -0.532 175.759 176.300 -0.015 0.000 1.097 27 R CA -0.187 55.928 56.100 0.025 0.000 0.940 27 R CB 0.433 30.756 30.300 0.038 0.000 1.198 27 R HN 0.864 nan 8.270 nan 0.000 0.429 28 N N 3.567 122.249 118.700 -0.030 0.000 2.738 28 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 28 N C -0.191 175.249 175.510 -0.116 0.000 1.047 28 N CA 1.251 54.264 53.050 -0.062 0.000 0.707 28 N CB -1.924 36.534 38.487 -0.048 0.000 0.937 28 N HN 0.991 nan 8.380 nan 0.000 0.545 29 c N -3.198 115.318 118.600 -0.141 0.000 4.784 29 c HA -0.228 4.342 4.570 -0.000 0.000 0.261 29 c C 0.681 174.612 174.090 -0.266 0.000 1.492 29 c CA 1.034 57.240 56.329 -0.206 0.000 1.622 29 c CB -1.614 40.766 42.510 -0.217 0.000 1.855 29 c HN 0.548 nan 8.230 nan 0.000 0.662 30 K N -0.003 120.267 120.400 -0.217 0.000 2.340 30 K HA 0.690 5.010 4.320 -0.000 0.000 0.244 30 K C -0.471 176.152 176.600 0.038 0.000 0.973 30 K CA -0.647 55.481 56.287 -0.264 0.000 0.828 30 K CB 0.973 33.276 32.500 -0.327 0.000 1.226 30 K HN 0.014 nan 8.250 nan 0.000 0.437 31 F N 1.432 121.581 119.950 0.333 0.000 2.484 31 F HA 0.172 4.698 4.527 -0.000 0.000 0.360 31 F C 1.169 177.040 175.800 0.118 0.000 1.101 31 F CA -0.503 57.608 58.000 0.185 0.000 1.251 31 F CB 0.046 39.128 39.000 0.137 0.000 1.132 31 F HN 0.152 nan 8.300 nan 0.000 0.570 32 L N 3.019 124.410 121.223 0.280 0.000 2.464 32 L HA 0.083 4.423 4.340 -0.000 0.000 0.264 32 L C 0.793 177.745 176.870 0.138 0.000 1.199 32 L CA -0.491 54.447 54.840 0.163 0.000 0.818 32 L CB 0.230 42.360 42.059 0.119 0.000 1.102 32 L HN 0.544 nan 8.230 nan 0.000 0.473 33 N N 1.487 120.249 118.700 0.102 0.000 2.454 33 N HA 0.035 4.775 4.740 -0.000 0.000 0.260 33 N C -0.354 175.187 175.510 0.052 0.000 1.218 33 N CA -0.080 53.014 53.050 0.073 0.000 0.904 33 N CB 1.042 39.566 38.487 0.060 0.000 1.065 33 N HN 0.656 nan 8.380 nan 0.000 0.462 34 A N 2.331 125.165 122.820 0.023 0.000 2.548 34 A HA 0.425 4.745 4.320 -0.000 0.000 0.247 34 A C 1.402 178.994 177.584 0.014 0.000 1.067 34 A CA 0.707 52.747 52.037 0.005 0.000 0.757 34 A CB -0.558 18.428 19.000 -0.024 0.000 0.996 34 A HN 1.073 nan 8.150 nan 0.000 0.504 35 G N 1.802 110.626 108.800 0.042 0.000 2.278 35 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.210 35 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.210 35 G C 0.473 175.488 174.900 0.192 0.000 1.000 35 G CA 0.147 45.261 45.100 0.024 0.000 0.635 35 G HN 1.139 nan 8.290 nan 0.000 0.495 36 T N 2.411 117.057 114.554 0.154 0.000 2.867 36 T HA 0.419 4.769 4.350 -0.000 0.000 0.297 36 T C 1.004 175.815 174.700 0.186 0.000 0.989 36 T CA 0.189 62.377 62.100 0.148 0.000 1.159 36 T CB 0.703 69.628 68.868 0.095 0.000 0.928 36 T HN 0.330 nan 8.240 nan 0.000 0.538 37 I N 3.816 124.477 120.570 0.152 0.000 2.587 37 I HA 0.016 4.186 4.170 -0.000 0.000 0.284 37 I C 1.575 177.666 176.117 -0.044 0.000 1.134 37 I CA -0.308 60.986 61.300 -0.011 0.000 1.410 37 I CB 0.371 38.309 38.000 -0.102 0.000 1.392 37 I HN 0.887 nan 8.210 nan 0.000 0.545 38 c N 3.488 122.048 118.600 -0.066 0.000 2.926 38 c HA 0.390 4.960 4.570 -0.000 0.000 0.272 38 c C 0.621 174.669 174.090 -0.068 0.000 1.249 38 c CA -0.416 55.890 56.329 -0.039 0.000 1.691 38 c CB -1.028 41.481 42.510 -0.002 0.000 1.983 38 c HN 0.833 nan 8.230 nan 0.000 0.615 39 K N 0.891 121.217 120.400 -0.124 0.000 2.592 39 K HA 0.320 4.640 4.320 -0.000 0.000 0.259 39 K C -1.433 175.057 176.600 -0.183 0.000 0.937 39 K CA -0.278 55.938 56.287 -0.118 0.000 0.874 39 K CB 1.212 33.670 32.500 -0.070 0.000 1.339 39 K HN 0.303 nan 8.250 nan 0.000 0.425 40 R N 1.334 121.714 120.500 -0.200 0.000 2.486 40 R HA 0.555 4.895 4.340 -0.000 0.000 0.286 40 R C -0.378 175.902 176.300 -0.034 0.000 0.999 40 R CA -0.669 55.261 56.100 -0.283 0.000 0.993 40 R CB 1.697 31.778 30.300 -0.365 0.000 1.084 40 R HN 0.611 nan 8.270 nan 0.000 0.487 41 A N 2.795 125.718 122.820 0.172 0.000 2.304 41 A HA 0.221 4.540 4.320 -0.000 0.000 0.301 41 A C 1.349 178.982 177.584 0.082 0.000 1.132 41 A CA -0.631 51.479 52.037 0.123 0.000 0.819 41 A CB 0.623 19.702 19.000 0.132 0.000 1.094 41 A HN 0.736 nan 8.150 nan 0.000 0.492 42 M N 0.829 120.456 119.600 0.045 0.000 2.204 42 M HA -0.165 4.315 4.480 -0.000 0.000 0.255 42 M C 0.560 176.883 176.300 0.039 0.000 1.073 42 M CA 1.987 57.306 55.300 0.032 0.000 1.084 42 M CB -1.404 31.212 32.600 0.026 0.000 1.289 42 M HN 1.111 nan 8.290 nan 0.000 0.419 43 L N -1.015 120.230 121.223 0.037 0.000 4.000 43 L HA 0.286 4.626 4.340 -0.000 0.000 0.243 43 L C -1.574 175.299 176.870 0.005 0.000 1.026 43 L CA -0.148 54.710 54.840 0.029 0.000 1.377 43 L CB -0.350 41.724 42.059 0.024 0.000 1.954 43 L HN 0.367 nan 8.230 nan 0.000 0.710 44 D N 1.050 121.438 120.400 -0.020 0.000 2.184 44 D HA 0.340 4.980 4.640 -0.000 0.000 0.508 44 D C 1.144 177.386 176.300 -0.097 0.000 0.947 44 D CA 0.858 54.829 54.000 -0.047 0.000 1.032 44 D CB 0.271 41.044 40.800 -0.045 0.000 1.460 44 D HN 1.348 nan 8.370 nan 0.000 0.467 45 G N 0.743 109.453 108.800 -0.151 0.000 2.132 45 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.234 45 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.234 45 G C -0.144 174.482 174.900 -0.457 0.000 0.989 45 G CA 0.121 45.016 45.100 -0.343 0.000 0.676 45 G HN 0.362 nan 8.290 nan 0.000 0.522 46 L N 2.947 124.004 121.223 -0.277 0.000 2.397 46 L HA 0.379 4.719 4.340 -0.000 0.000 0.263 46 L C 0.514 177.308 176.870 -0.126 0.000 1.136 46 L CA -0.986 53.759 54.840 -0.158 0.000 1.019 46 L CB 0.005 42.034 42.059 -0.050 0.000 1.352 46 L HN 0.164 nan 8.230 nan 0.000 0.420 47 H N 0.412 119.429 119.070 -0.089 0.000 2.546 47 H HA 0.241 4.797 4.556 -0.000 0.000 0.365 47 H C -0.578 174.488 175.328 -0.437 0.000 1.220 47 H CA -0.726 55.138 56.048 -0.306 0.000 1.386 47 H CB 0.905 30.356 29.762 -0.519 0.000 1.510 47 H HN 0.283 nan 8.280 nan 0.000 0.591 48 D N 1.661 121.928 120.400 -0.222 0.000 2.313 48 D HA 0.154 4.794 4.640 -0.000 0.000 0.239 48 D C -0.227 175.892 176.300 -0.302 0.000 1.142 48 D CA 0.016 53.918 54.000 -0.164 0.000 0.847 48 D CB 0.171 40.934 40.800 -0.062 0.000 1.082 48 D HN 0.294 nan 8.370 nan 0.000 0.480 49 Y N 0.236 120.574 120.300 0.063 0.000 2.496 49 Y HA 0.315 4.865 4.550 -0.000 0.000 0.331 49 Y C 0.816 176.728 175.900 0.020 0.000 1.140 49 Y CA -0.996 57.131 58.100 0.045 0.000 1.166 49 Y CB 0.925 39.413 38.460 0.047 0.000 1.249 49 Y HN 0.267 nan 8.280 nan 0.000 0.479 50 c N 0.958 119.668 118.600 0.184 0.000 2.656 50 c HA 0.162 4.732 4.570 -0.000 0.000 0.391 50 c C 1.812 175.933 174.090 0.051 0.000 1.300 50 c CA 0.385 56.766 56.329 0.087 0.000 2.302 50 c CB 0.484 43.036 42.510 0.070 0.000 2.655 50 c HN 1.037 nan 8.230 nan 0.000 0.656 51 T N -1.721 112.815 114.554 -0.029 0.000 3.037 51 T HA 0.307 4.657 4.350 -0.000 0.000 0.252 51 T C 1.417 176.042 174.700 -0.124 0.000 1.073 51 T CA 1.174 63.230 62.100 -0.072 0.000 1.091 51 T CB 0.060 68.861 68.868 -0.111 0.000 0.935 51 T HN 1.650 nan 8.240 nan 0.000 0.488 52 G N 0.843 109.537 108.800 -0.178 0.000 2.241 52 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.244 52 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.244 52 G C 0.995 175.611 174.900 -0.473 0.000 0.998 52 G CA 0.623 45.608 45.100 -0.192 0.000 0.621 52 G HN 1.488 nan 8.290 nan 0.000 0.519 53 V N -1.371 118.197 119.914 -0.577 0.000 3.605 53 V HA 0.594 4.714 4.120 -0.000 0.000 0.284 53 V C 0.747 176.186 176.094 -1.092 0.000 1.386 53 V CA 1.513 63.365 62.300 -0.748 0.000 1.053 53 V CB 0.203 31.840 31.823 -0.311 0.000 0.857 53 V HN 1.385 nan 8.190 nan 0.000 0.436 54 T N -2.628 111.374 114.554 -0.919 0.000 2.901 54 T HA 0.518 4.868 4.350 -0.000 0.000 0.293 54 T C 0.749 175.348 174.700 -0.167 0.000 1.084 54 T CA 0.311 62.139 62.100 -0.453 0.000 1.008 54 T CB 1.745 70.508 68.868 -0.175 0.000 1.170 54 T HN 0.262 nan 8.240 nan 0.000 0.509 55 S N 0.251 116.071 115.700 0.201 0.000 2.414 55 S HA 0.027 4.497 4.470 -0.000 0.000 0.227 55 S C 0.821 175.494 174.600 0.121 0.000 1.022 55 S CA 0.283 58.639 58.200 0.259 0.000 0.958 55 S CB -0.688 62.667 63.200 0.258 0.000 0.797 55 S HN 0.968 nan 8.310 nan 0.000 0.493 56 D N 0.916 121.358 120.400 0.071 0.000 2.393 56 D HA 0.092 4.732 4.640 -0.000 0.000 0.246 56 D C -0.520 175.799 176.300 0.031 0.000 1.275 56 D CA -0.621 53.407 54.000 0.047 0.000 0.979 56 D CB 0.704 41.525 40.800 0.034 0.000 1.101 56 D HN 0.180 nan 8.370 nan 0.000 0.505 57 c N 1.221 119.837 118.600 0.026 0.000 2.258 57 c HA 0.426 4.996 4.570 -0.000 0.000 0.321 57 c C -2.486 171.614 174.090 0.018 0.000 1.168 57 c CA -1.330 55.011 56.329 0.020 0.000 1.531 57 c CB -0.644 41.874 42.510 0.013 0.000 2.095 57 c HN 0.395 nan 8.230 nan 0.000 0.449 58 P HA 0.165 nan 4.420 nan 0.000 0.271 58 P C -0.457 176.861 177.300 0.030 0.000 1.220 58 P CA 0.244 63.359 63.100 0.025 0.000 0.768 58 P CB 0.364 32.082 31.700 0.029 0.000 0.848 59 R N 3.721 124.236 120.500 0.024 0.000 2.370 59 R HA 0.059 4.399 4.340 -0.000 0.000 0.309 59 R C 0.417 176.742 176.300 0.042 0.000 1.059 59 R CA -0.365 55.752 56.100 0.028 0.000 0.981 59 R CB 0.040 30.355 30.300 0.024 0.000 0.972 59 R HN 0.399 nan 8.270 nan 0.000 0.437 60 N N 3.483 122.221 118.700 0.064 0.000 2.359 60 N HA -0.096 4.643 4.740 -0.000 0.000 0.261 60 N C 0.353 175.905 175.510 0.071 0.000 1.267 60 N CA 0.267 53.383 53.050 0.110 0.000 0.864 60 N CB 0.699 39.276 38.487 0.150 0.000 1.063 60 N HN 0.577 nan 8.380 nan 0.000 0.474 61 R N 3.502 124.014 120.500 0.020 0.000 2.241 61 R HA -0.149 4.191 4.340 -0.000 0.000 0.224 61 R C 0.591 176.809 176.300 -0.136 0.000 1.101 61 R CA 0.863 56.908 56.100 -0.093 0.000 0.995 61 R CB -0.403 29.785 30.300 -0.188 0.000 0.870 61 R HN 0.657 nan 8.270 nan 0.000 0.463 62 Y N 0.691 120.982 120.300 -0.016 0.000 2.519 62 Y HA 0.069 4.619 4.550 0.000 0.000 0.311 62 Y C 0.388 176.235 175.900 -0.089 0.000 1.207 62 Y CA -0.202 57.872 58.100 -0.043 0.000 1.289 62 Y CB -0.171 38.267 38.460 -0.036 0.000 1.059 62 Y HN -0.081 nan 8.280 nan 0.000 0.507 63 N N -0.044 118.667 118.700 0.019 0.000 2.487 63 N HA 0.084 4.824 4.740 -0.000 0.000 0.292 63 N C 0.042 175.515 175.510 -0.062 0.000 1.108 63 N CA -0.429 52.584 53.050 -0.062 0.000 0.956 63 N CB 0.557 39.046 38.487 0.002 0.000 1.176 63 N HN 0.231 nan 8.380 nan 0.000 0.484 64 H N 0.000 119.087 119.070 0.028 0.000 2.539 64 H HA 0.000 4.556 4.556 0.000 0.000 0.296 64 H CA 0.000 56.058 56.048 0.016 0.000 1.023 64 H CB 0.000 29.770 29.762 0.014 0.000 1.292 64 H HN 0.000 nan 8.280 nan 0.000 0.496