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 3bd1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNAIDIAINK LGSVSALAAS LGVRQSAISN WRARGRVPAE RCIDIERVTN DATA SEQUENCE GAVICRELRP DVFG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 N N 1.498 120.212 118.700 0.022 0.000 2.418 2 N HA 0.672 5.414 4.740 0.003 0.000 0.283 2 N C 0.780 176.306 175.510 0.027 0.000 1.267 2 N CA -0.082 52.983 53.050 0.025 0.000 0.975 2 N CB 0.319 38.824 38.487 0.030 0.000 1.167 2 N HN 0.673 nan 8.380 nan 0.000 0.581 3 A N -0.326 122.510 122.820 0.027 0.000 1.908 3 A HA -0.153 4.169 4.320 0.003 0.000 0.218 3 A C 1.994 179.601 177.584 0.039 0.000 1.181 3 A CA 1.490 53.542 52.037 0.024 0.000 0.627 3 A CB -1.010 17.999 19.000 0.016 0.000 0.818 3 A HN 0.674 nan 8.150 nan 0.000 0.445 4 I N 0.136 120.742 120.570 0.059 0.000 2.439 4 I HA -0.147 4.025 4.170 0.003 0.000 0.251 4 I C 1.382 177.539 176.117 0.068 0.000 1.139 4 I CA 1.571 62.925 61.300 0.090 0.000 1.438 4 I CB -0.354 37.733 38.000 0.145 0.000 1.085 4 I HN 0.241 nan 8.210 nan 0.000 0.427 5 D N 0.595 121.025 120.400 0.050 0.000 2.117 5 D HA -0.178 4.463 4.640 0.003 0.000 0.197 5 D C 2.217 178.534 176.300 0.028 0.000 0.987 5 D CA 2.164 56.186 54.000 0.035 0.000 0.829 5 D CB -0.388 40.429 40.800 0.028 0.000 0.961 5 D HN 0.607 nan 8.370 nan 0.000 0.460 6 I N -1.539 119.047 120.570 0.026 0.000 2.439 6 I HA 0.000 4.172 4.170 0.003 0.000 0.251 6 I C 2.252 178.382 176.117 0.021 0.000 1.139 6 I CA 0.926 62.237 61.300 0.019 0.000 1.438 6 I CB -0.277 37.731 38.000 0.013 0.000 1.085 6 I HN -0.168 nan 8.210 nan 0.000 0.427 7 A N 2.306 125.144 122.820 0.030 0.000 1.908 7 A HA -0.117 4.204 4.320 0.003 0.000 0.218 7 A C 2.326 179.930 177.584 0.033 0.000 1.181 7 A CA 2.000 54.058 52.037 0.035 0.000 0.627 7 A CB -0.964 18.069 19.000 0.054 0.000 0.818 7 A HN 0.543 nan 8.150 nan 0.000 0.445 8 I N 0.029 120.620 120.570 0.035 0.000 2.179 8 I HA -0.266 3.906 4.170 0.003 0.000 0.242 8 I C 2.121 178.247 176.117 0.014 0.000 1.088 8 I CA 1.244 62.558 61.300 0.023 0.000 1.357 8 I CB -0.481 37.531 38.000 0.020 0.000 1.051 8 I HN 0.294 nan 8.210 nan 0.000 0.409 9 N N 0.933 119.642 118.700 0.014 0.000 2.166 9 N HA -0.217 4.524 4.740 0.003 0.000 0.186 9 N C 1.798 177.312 175.510 0.008 0.000 1.019 9 N CA 1.187 54.242 53.050 0.009 0.000 0.856 9 N CB -0.328 38.164 38.487 0.009 0.000 0.993 9 N HN 0.215 nan 8.380 nan 0.000 0.426 10 K N 1.073 121.479 120.400 0.010 0.000 2.026 10 K HA 0.031 4.352 4.320 0.003 0.000 0.208 10 K C 1.718 178.322 176.600 0.007 0.000 1.048 10 K CA 0.838 57.130 56.287 0.008 0.000 0.929 10 K CB -0.335 32.169 32.500 0.008 0.000 0.713 10 K HN 0.044 nan 8.250 nan 0.000 0.439 11 L N -1.285 119.944 121.223 0.010 0.000 2.240 11 L HA 0.103 4.445 4.340 0.003 0.000 0.211 11 L C 1.594 178.467 176.870 0.004 0.000 1.106 11 L CA 1.857 56.702 54.840 0.008 0.000 0.793 11 L CB -0.801 41.265 42.059 0.012 0.000 0.927 11 L HN 0.677 nan 8.230 nan 0.000 0.446 12 G N -0.321 108.481 108.800 0.004 0.000 2.238 12 G HA2 -0.225 3.737 3.960 0.003 0.000 0.217 12 G HA3 -0.225 3.737 3.960 0.003 0.000 0.217 12 G C 0.305 175.204 174.900 -0.001 0.000 0.996 12 G CA 0.365 45.466 45.100 0.001 0.000 0.632 12 G HN 0.553 nan 8.290 nan 0.000 0.503 13 S N -1.979 113.720 115.700 -0.002 0.000 2.595 13 S HA 0.585 5.056 4.470 0.003 0.000 0.270 13 S C 0.659 175.252 174.600 -0.011 0.000 1.145 13 S CA 0.227 58.422 58.200 -0.007 0.000 0.825 13 S CB 1.411 64.605 63.200 -0.010 0.000 1.107 13 S HN 0.980 nan 8.310 nan 0.000 0.461 14 V N 2.013 121.915 119.914 -0.020 0.000 2.343 14 V HA -0.185 3.936 4.120 0.003 0.000 0.247 14 V C 3.040 179.110 176.094 -0.041 0.000 1.051 14 V CA 2.721 64.999 62.300 -0.036 0.000 1.036 14 V CB -1.427 30.366 31.823 -0.050 0.000 0.654 14 V HN 1.073 nan 8.190 nan 0.000 0.451 15 S N 1.193 116.873 115.700 -0.033 0.000 2.370 15 S HA -0.196 4.275 4.470 0.003 0.000 0.226 15 S C 2.104 176.690 174.600 -0.023 0.000 1.033 15 S CA 1.489 59.670 58.200 -0.032 0.000 1.011 15 S CB -0.620 62.565 63.200 -0.025 0.000 0.852 15 S HN 0.586 nan 8.310 nan 0.000 0.457 16 A N 1.622 124.433 122.820 -0.014 0.000 1.898 16 A HA 0.155 4.477 4.320 0.003 0.000 0.216 16 A C 2.248 179.831 177.584 -0.002 0.000 1.181 16 A CA 1.433 53.466 52.037 -0.006 0.000 0.620 16 A CB -0.857 18.141 19.000 -0.003 0.000 0.819 16 A HN 0.512 nan 8.150 nan 0.000 0.442 17 L N -0.197 121.025 121.223 -0.001 0.000 2.056 17 L HA -0.026 4.316 4.340 0.003 0.000 0.207 17 L C 2.691 179.566 176.870 0.008 0.000 1.078 17 L CA 2.104 56.952 54.840 0.013 0.000 0.749 17 L CB -0.810 41.263 42.059 0.024 0.000 0.901 17 L HN 0.343 nan 8.230 nan 0.000 0.433 18 A N -0.349 122.454 122.820 -0.029 0.000 1.883 18 A HA -0.189 4.133 4.320 0.003 0.000 0.217 18 A C 2.469 180.044 177.584 -0.016 0.000 1.186 18 A CA 2.145 54.152 52.037 -0.050 0.000 0.624 18 A CB -1.310 17.639 19.000 -0.086 0.000 0.822 18 A HN 0.582 nan 8.150 nan 0.000 0.444 19 A N -0.692 122.121 122.820 -0.013 0.000 1.908 19 A HA -0.096 4.225 4.320 0.003 0.000 0.218 19 A C 2.414 180.004 177.584 0.010 0.000 1.181 19 A CA 2.143 54.178 52.037 -0.003 0.000 0.627 19 A CB -0.904 18.093 19.000 -0.005 0.000 0.818 19 A HN 0.469 nan 8.150 nan 0.000 0.445 20 S N -0.531 115.178 115.700 0.015 0.000 2.423 20 S HA 0.018 4.489 4.470 0.003 0.000 0.231 20 S C 1.476 176.098 174.600 0.037 0.000 1.014 20 S CA 1.155 59.369 58.200 0.023 0.000 0.965 20 S CB -0.254 62.960 63.200 0.023 0.000 0.785 20 S HN 0.508 nan 8.310 nan 0.000 0.495 21 L N 0.147 121.402 121.223 0.052 0.000 2.585 21 L HA 0.272 4.614 4.340 0.003 0.000 0.226 21 L C 1.487 178.400 176.870 0.073 0.000 1.113 21 L CA 0.243 55.133 54.840 0.082 0.000 0.876 21 L CB -0.299 41.851 42.059 0.150 0.000 1.072 21 L HN 0.427 nan 8.230 nan 0.000 0.468 22 G N 1.567 110.393 108.800 0.044 0.000 2.221 22 G HA2 -0.233 3.729 3.960 0.003 0.000 0.265 22 G HA3 -0.233 3.729 3.960 0.003 0.000 0.265 22 G C 0.094 175.015 174.900 0.036 0.000 1.041 22 G CA 0.405 45.526 45.100 0.035 0.000 0.807 22 G HN 0.290 nan 8.290 nan 0.000 0.502 23 V N -4.076 115.852 119.914 0.023 0.000 3.113 23 V HA 0.882 5.004 4.120 0.003 0.000 0.316 23 V C 0.616 176.675 176.094 -0.058 0.000 1.125 23 V CA -1.891 60.407 62.300 -0.004 0.000 1.026 23 V CB 1.448 33.275 31.823 0.006 0.000 1.080 23 V HN 0.361 nan 8.190 nan 0.000 0.444 24 R N 0.896 121.348 120.500 -0.080 0.000 2.641 24 R HA 0.261 4.602 4.340 0.003 0.000 0.269 24 R C 1.239 177.443 176.300 -0.160 0.000 1.074 24 R CA -0.145 55.897 56.100 -0.096 0.000 1.133 24 R CB 0.539 30.790 30.300 -0.081 0.000 1.029 24 R HN 0.821 nan 8.270 nan 0.000 0.488 25 Q N 0.673 120.395 119.800 -0.130 0.000 2.135 25 Q HA -0.208 4.134 4.340 0.003 0.000 0.204 25 Q C 2.035 177.917 176.000 -0.196 0.000 0.981 25 Q CA 2.182 57.894 55.803 -0.152 0.000 0.856 25 Q CB -0.058 28.620 28.738 -0.099 0.000 0.902 25 Q HN 0.758 nan 8.270 nan 0.000 0.425 26 S N 0.490 116.095 115.700 -0.159 0.000 2.400 26 S HA -0.150 4.321 4.470 0.003 0.000 0.232 26 S C 2.098 176.549 174.600 -0.248 0.000 1.025 26 S CA 0.922 59.028 58.200 -0.157 0.000 0.993 26 S CB -0.287 62.852 63.200 -0.100 0.000 0.808 26 S HN 0.407 nan 8.310 nan 0.000 0.478 27 A N 2.499 125.112 122.820 -0.346 0.000 1.873 27 A HA 0.065 4.386 4.320 0.003 0.000 0.215 27 A C 2.232 179.101 177.584 -1.191 0.000 1.186 27 A CA 1.445 53.125 52.037 -0.594 0.000 0.616 27 A CB -0.691 18.004 19.000 -0.509 0.000 0.823 27 A HN 0.504 nan 8.150 nan 0.000 0.442 28 I N 0.557 120.514 120.570 -1.020 0.000 2.163 28 I HA -0.200 3.971 4.170 0.003 0.000 0.243 28 I C 2.563 178.436 176.117 -0.407 0.000 1.085 28 I CA 1.910 62.710 61.300 -0.832 0.000 1.347 28 I CB -1.740 36.012 38.000 -0.413 0.000 1.044 28 I HN 0.231 nan 8.210 nan 0.000 0.408 29 S N 0.931 116.460 115.700 -0.285 0.000 2.382 29 S HA -0.215 4.257 4.470 0.003 0.000 0.228 29 S C 1.808 176.355 174.600 -0.088 0.000 1.027 29 S CA 1.754 59.873 58.200 -0.136 0.000 0.991 29 S CB -0.565 62.571 63.200 -0.107 0.000 0.823 29 S HN 0.493 nan 8.310 nan 0.000 0.469 30 N N 0.408 119.025 118.700 -0.138 0.000 2.120 30 N HA -0.129 4.613 4.740 0.003 0.000 0.188 30 N C 1.435 177.030 175.510 0.142 0.000 1.024 30 N CA 1.571 54.611 53.050 -0.017 0.000 0.852 30 N CB -0.198 38.274 38.487 -0.025 0.000 1.003 30 N HN 0.406 nan 8.380 nan 0.000 0.424 31 W N 1.275 122.580 121.300 0.008 0.000 2.338 31 W HA -0.015 4.646 4.660 0.001 0.000 0.304 31 W C 2.206 178.731 176.519 0.010 0.000 1.212 31 W CA 0.516 57.868 57.345 0.011 0.000 1.264 31 W CB -1.051 28.416 29.460 0.012 0.000 1.142 31 W HN 0.198 nan 8.180 nan 0.000 0.512 32 R N 0.280 120.905 120.500 0.209 0.000 2.081 32 R HA -0.073 4.268 4.340 0.003 0.000 0.235 32 R C 2.423 178.776 176.300 0.088 0.000 1.131 32 R CA 1.755 57.928 56.100 0.121 0.000 0.960 32 R CB -0.968 29.372 30.300 0.066 0.000 0.856 32 R HN 0.088 nan 8.270 nan 0.000 0.436 33 A N 1.267 124.132 122.820 0.076 0.000 1.930 33 A HA -0.162 4.160 4.320 0.003 0.000 0.217 33 A C 2.132 179.755 177.584 0.065 0.000 1.175 33 A CA 1.376 53.446 52.037 0.056 0.000 0.627 33 A CB -0.291 18.733 19.000 0.040 0.000 0.815 33 A HN 0.126 nan 8.150 nan 0.000 0.443 34 R N -0.743 119.813 120.500 0.093 0.000 2.189 34 R HA 0.099 4.441 4.340 0.003 0.000 0.218 34 R C 1.335 177.675 176.300 0.066 0.000 1.074 34 R CA 1.483 57.632 56.100 0.081 0.000 0.991 34 R CB -0.612 29.750 30.300 0.103 0.000 0.883 34 R HN 0.922 nan 8.270 nan 0.000 0.457 35 G N -0.166 108.681 108.800 0.078 0.000 2.175 35 G HA2 -0.300 3.662 3.960 0.003 0.000 0.244 35 G HA3 -0.300 3.662 3.960 0.003 0.000 0.244 35 G C -0.253 174.680 174.900 0.054 0.000 0.982 35 G CA 0.260 45.396 45.100 0.059 0.000 0.641 35 G HN 0.691 nan 8.290 nan 0.000 0.527 36 R N -1.582 118.955 120.500 0.062 0.000 2.709 36 R HA 0.640 4.981 4.340 0.003 0.000 0.270 36 R C -0.443 175.829 176.300 -0.047 0.000 1.038 36 R CA -0.427 55.684 56.100 0.017 0.000 0.872 36 R CB 1.122 31.417 30.300 -0.008 0.000 1.259 36 R HN 1.111 nan 8.270 nan 0.000 0.473 37 V N -0.875 118.940 119.914 -0.164 0.000 2.785 37 V HA 0.595 4.717 4.120 0.003 0.000 0.300 37 V C -2.403 173.382 176.094 -0.516 0.000 1.062 37 V CA -2.149 59.817 62.300 -0.556 0.000 1.029 37 V CB 0.710 32.213 31.823 -0.533 0.000 1.024 37 V HN 0.697 nan 8.190 nan 0.000 0.477 38 P HA 0.212 nan 4.420 nan 0.000 0.266 38 P C 0.697 177.855 177.300 -0.237 0.000 1.195 38 P CA 0.562 63.430 63.100 -0.387 0.000 0.768 38 P CB 0.849 32.328 31.700 -0.368 0.000 0.838 39 A N 3.902 126.657 122.820 -0.108 0.000 1.940 39 A HA -0.241 4.080 4.320 0.003 0.000 0.219 39 A C 1.823 179.436 177.584 0.048 0.000 1.176 39 A CA 1.931 53.973 52.037 0.008 0.000 0.631 39 A CB -1.159 17.806 19.000 -0.059 0.000 0.814 39 A HN 0.733 nan 8.150 nan 0.000 0.446 40 E N -1.097 119.091 120.200 -0.020 0.000 2.409 40 E HA -0.154 4.197 4.350 0.003 0.000 0.198 40 E C 1.424 178.014 176.600 -0.017 0.000 1.024 40 E CA 0.629 57.030 56.400 0.001 0.000 0.861 40 E CB -0.132 29.564 29.700 -0.007 0.000 0.788 40 E HN 0.396 nan 8.360 nan 0.000 0.521 41 R N 0.052 120.498 120.500 -0.091 0.000 2.300 41 R HA 0.165 4.506 4.340 0.003 0.000 0.199 41 R C 1.818 178.064 176.300 -0.090 0.000 0.920 41 R CA 0.291 56.328 56.100 -0.105 0.000 1.046 41 R CB -0.514 29.621 30.300 -0.276 0.000 0.984 41 R HN 0.284 nan 8.270 nan 0.000 0.493 42 C N 0.768 120.021 119.300 -0.078 0.000 2.446 42 C HA 0.012 4.474 4.460 0.003 0.000 0.277 42 C C 2.690 177.575 174.990 -0.174 0.000 1.275 42 C CA 0.330 59.265 59.018 -0.139 0.000 1.727 42 C CB -0.800 26.838 27.740 -0.169 0.000 2.010 42 C HN 0.354 nan 8.230 nan 0.000 0.486 43 I N 1.241 121.732 120.570 -0.130 0.000 2.163 43 I HA -0.242 3.929 4.170 0.003 0.000 0.243 43 I C 2.138 178.215 176.117 -0.068 0.000 1.085 43 I CA 1.691 62.925 61.300 -0.110 0.000 1.347 43 I CB -0.527 37.447 38.000 -0.044 0.000 1.044 43 I HN 0.336 nan 8.210 nan 0.000 0.408 44 D N 0.753 121.133 120.400 -0.034 0.000 2.117 44 D HA -0.118 4.524 4.640 0.003 0.000 0.198 44 D C 2.251 178.548 176.300 -0.006 0.000 0.982 44 D CA 1.271 55.266 54.000 -0.008 0.000 0.828 44 D CB -0.210 40.603 40.800 0.021 0.000 0.967 44 D HN 0.338 nan 8.370 nan 0.000 0.464 45 I N 0.989 121.550 120.570 -0.013 0.000 2.163 45 I HA -0.255 3.916 4.170 0.003 0.000 0.243 45 I C 2.461 178.561 176.117 -0.029 0.000 1.085 45 I CA 1.161 62.459 61.300 -0.004 0.000 1.347 45 I CB -0.219 37.781 38.000 -0.001 0.000 1.044 45 I HN 0.009 nan 8.210 nan 0.000 0.408 46 E N 1.121 121.280 120.200 -0.068 0.000 2.118 46 E HA -0.247 4.104 4.350 0.003 0.000 0.195 46 E C 2.372 178.945 176.600 -0.046 0.000 0.992 46 E CA 1.254 57.610 56.400 -0.074 0.000 0.804 46 E CB 0.095 29.723 29.700 -0.120 0.000 0.741 46 E HN 0.396 nan 8.360 nan 0.000 0.458 47 R N -0.091 120.387 120.500 -0.037 0.000 2.062 47 R HA -0.101 4.240 4.340 0.003 0.000 0.229 47 R C 2.649 178.943 176.300 -0.011 0.000 1.128 47 R CA 1.514 57.600 56.100 -0.022 0.000 0.960 47 R CB -0.373 29.917 30.300 -0.016 0.000 0.855 47 R HN 0.253 nan 8.270 nan 0.000 0.432 48 V N -0.650 119.263 119.914 -0.003 0.000 2.809 48 V HA -0.082 4.040 4.120 0.003 0.000 0.256 48 V C 1.916 178.012 176.094 0.004 0.000 1.080 48 V CA 1.884 64.187 62.300 0.005 0.000 1.102 48 V CB -0.706 31.127 31.823 0.017 0.000 0.705 48 V HN 0.380 nan 8.190 nan 0.000 0.475 49 T N -2.368 112.185 114.554 -0.000 0.000 3.194 49 T HA 0.072 4.424 4.350 0.003 0.000 0.251 49 T C 1.070 175.766 174.700 -0.007 0.000 1.132 49 T CA 0.501 62.600 62.100 -0.002 0.000 1.028 49 T CB -1.280 67.587 68.868 -0.002 0.000 0.976 49 T HN 0.747 nan 8.240 nan 0.000 0.535 50 N N 0.568 119.263 118.700 -0.009 0.000 2.725 50 N HA -0.248 4.494 4.740 0.003 0.000 0.249 50 N C 0.979 176.480 175.510 -0.014 0.000 1.103 50 N CA 0.411 53.455 53.050 -0.010 0.000 0.707 50 N CB -1.423 37.061 38.487 -0.006 0.000 1.043 50 N HN 0.944 nan 8.380 nan 0.000 0.553 51 G N -1.817 106.970 108.800 -0.021 0.000 2.179 51 G HA2 -0.309 3.652 3.960 0.003 0.000 0.260 51 G HA3 -0.309 3.652 3.960 0.003 0.000 0.260 51 G C 0.878 175.763 174.900 -0.025 0.000 0.977 51 G CA 1.044 46.127 45.100 -0.028 0.000 0.641 51 G HN 0.943 nan 8.290 nan 0.000 0.533 52 A N -0.924 121.885 122.820 -0.019 0.000 1.968 52 A HA 0.502 4.824 4.320 0.003 0.000 0.217 52 A C 1.196 178.770 177.584 -0.018 0.000 1.169 52 A CA 1.876 53.905 52.037 -0.014 0.000 0.638 52 A CB 0.195 19.190 19.000 -0.007 0.000 0.812 52 A HN 1.147 nan 8.150 nan 0.000 0.446 53 V N 1.961 121.861 119.914 -0.023 0.000 2.376 53 V HA 0.403 4.524 4.120 0.003 0.000 0.287 53 V C -0.213 175.847 176.094 -0.056 0.000 1.015 53 V CA -0.567 61.716 62.300 -0.028 0.000 0.834 53 V CB 0.887 32.702 31.823 -0.014 0.000 1.001 53 V HN 0.460 nan 8.190 nan 0.000 0.428 54 I N 0.768 121.297 120.570 -0.069 0.000 2.676 54 I HA 0.435 4.607 4.170 0.003 0.000 0.309 54 I C 1.457 177.470 176.117 -0.173 0.000 0.990 54 I CA -0.392 60.841 61.300 -0.112 0.000 1.168 54 I CB 1.598 39.545 38.000 -0.088 0.000 1.343 54 I HN 0.480 nan 8.210 nan 0.000 0.482 55 C N 1.715 120.824 119.300 -0.319 0.000 2.401 55 C HA -0.165 4.296 4.460 0.003 0.000 0.276 55 C C 2.826 177.632 174.990 -0.307 0.000 1.233 55 C CA 1.694 60.342 59.018 -0.616 0.000 1.753 55 C CB -1.680 25.235 27.740 -1.374 0.000 2.029 55 C HN 0.951 nan 8.230 nan 0.000 0.478 56 R N 1.374 121.798 120.500 -0.126 0.000 2.237 56 R HA -0.046 4.296 4.340 0.003 0.000 0.219 56 R C 1.536 177.861 176.300 0.040 0.000 1.080 56 R CA 1.497 57.633 56.100 0.059 0.000 0.995 56 R CB -0.506 29.832 30.300 0.063 0.000 0.875 56 R HN 0.596 nan 8.270 nan 0.000 0.462 57 E N 1.126 121.322 120.200 -0.007 0.000 2.122 57 E HA -0.020 4.331 4.350 0.003 0.000 0.190 57 E C 2.006 178.613 176.600 0.012 0.000 0.977 57 E CA 0.669 57.071 56.400 0.003 0.000 0.820 57 E CB 0.008 29.701 29.700 -0.012 0.000 0.770 57 E HN 0.288 nan 8.360 nan 0.000 0.462 58 L N 0.249 121.469 121.223 -0.004 0.000 2.027 58 L HA -0.082 4.260 4.340 0.003 0.000 0.206 58 L C 1.127 178.026 176.870 0.050 0.000 1.074 58 L CA 0.970 55.813 54.840 0.005 0.000 0.745 58 L CB 0.131 42.167 42.059 -0.037 0.000 0.898 58 L HN -0.090 nan 8.230 nan 0.000 0.433 59 R N -1.063 119.517 120.500 0.133 0.000 2.639 59 R HA 0.223 4.564 4.340 0.003 0.000 0.273 59 R C -2.086 174.325 176.300 0.183 0.000 1.732 59 R CA -1.540 54.660 56.100 0.167 0.000 1.586 59 R CB 0.566 30.992 30.300 0.211 0.000 1.263 59 R HN -0.039 nan 8.270 nan 0.000 0.615 60 P HA -0.178 nan 4.420 nan 0.000 0.218 60 P C 0.938 178.259 177.300 0.035 0.000 1.148 60 P CA 1.235 64.382 63.100 0.077 0.000 0.822 60 P CB 0.278 32.004 31.700 0.043 0.000 0.784 61 D N -0.852 119.551 120.400 0.005 0.000 2.263 61 D HA -0.096 4.546 4.640 0.003 0.000 0.208 61 D C 1.565 177.806 176.300 -0.098 0.000 0.971 61 D CA 1.106 55.084 54.000 -0.037 0.000 0.867 61 D CB -0.804 39.974 40.800 -0.038 0.000 0.929 61 D HN 0.096 nan 8.370 nan 0.000 0.492 62 V N -0.890 118.928 119.914 -0.161 0.000 2.521 62 V HA 0.053 4.174 4.120 0.003 0.000 0.239 62 V C 1.741 177.562 176.094 -0.456 0.000 1.053 62 V CA 0.704 62.752 62.300 -0.420 0.000 1.073 62 V CB -0.432 30.949 31.823 -0.737 0.000 0.746 62 V HN 0.021 nan 8.190 nan 0.000 0.476 63 F N 0.558 120.492 119.950 -0.026 0.000 2.721 63 F HA 0.514 5.042 4.527 0.002 0.000 0.301 63 F C 1.409 177.199 175.800 -0.017 0.000 1.096 63 F CA 0.313 58.300 58.000 -0.022 0.000 1.308 63 F CB -0.031 38.954 39.000 -0.025 0.000 1.086 63 F HN 0.191 nan 8.300 nan 0.000 0.587 64 G N 0.000 108.868 108.800 0.113 0.000 5.446 64 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 64 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 64 G CA 0.000 45.142 45.100 0.071 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925