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_B DATA FIRST_RESID 1 DATA SEQUENCE MNAIDIAINK LGSVSALAAS LGVRQSAISN WRARGRVPAE RCIDIERVTN DATA SEQUENCE GAVICRELRP DVF 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 1.605 120.316 118.700 0.019 0.000 2.513 2 N HA 0.278 5.020 4.740 0.002 0.000 0.268 2 N C 0.562 176.089 175.510 0.027 0.000 1.180 2 N CA 0.995 54.060 53.050 0.026 0.000 0.948 2 N CB 1.729 40.235 38.487 0.032 0.000 1.083 2 N HN 0.796 nan 8.380 nan 0.000 0.455 3 A N 5.015 127.852 122.820 0.028 0.000 1.940 3 A HA -0.135 4.186 4.320 0.002 0.000 0.219 3 A C 2.176 179.785 177.584 0.041 0.000 1.176 3 A CA 1.088 53.140 52.037 0.025 0.000 0.631 3 A CB -0.395 18.614 19.000 0.016 0.000 0.814 3 A HN 0.828 nan 8.150 nan 0.000 0.446 4 I N -0.117 120.491 120.570 0.063 0.000 2.252 4 I HA -0.225 3.946 4.170 0.002 0.000 0.245 4 I C 1.764 177.920 176.117 0.065 0.000 1.102 4 I CA 1.395 62.750 61.300 0.093 0.000 1.385 4 I CB -0.447 37.634 38.000 0.136 0.000 1.064 4 I HN 0.213 nan 8.210 nan 0.000 0.414 5 D N 1.037 121.466 120.400 0.047 0.000 2.144 5 D HA -0.135 4.507 4.640 0.002 0.000 0.199 5 D C 2.252 178.567 176.300 0.026 0.000 0.984 5 D CA 1.325 55.344 54.000 0.032 0.000 0.834 5 D CB -0.214 40.601 40.800 0.025 0.000 0.955 5 D HN 0.345 nan 8.370 nan 0.000 0.465 6 I N 1.161 121.745 120.570 0.024 0.000 2.226 6 I HA -0.266 3.905 4.170 0.002 0.000 0.245 6 I C 2.470 178.599 176.117 0.020 0.000 1.100 6 I CA 1.116 62.426 61.300 0.017 0.000 1.374 6 I CB -0.236 37.772 38.000 0.012 0.000 1.057 6 I HN -0.069 nan 8.210 nan 0.000 0.413 7 A N 0.900 123.738 122.820 0.030 0.000 1.933 7 A HA -0.160 4.161 4.320 0.002 0.000 0.218 7 A C 2.272 179.875 177.584 0.031 0.000 1.175 7 A CA 1.493 53.551 52.037 0.035 0.000 0.628 7 A CB -0.804 18.231 19.000 0.058 0.000 0.814 7 A HN 0.399 nan 8.150 nan 0.000 0.444 8 I N 0.057 120.646 120.570 0.031 0.000 2.315 8 I HA -0.244 3.928 4.170 0.002 0.000 0.248 8 I C 2.470 178.594 176.117 0.012 0.000 1.117 8 I CA 1.232 62.543 61.300 0.019 0.000 1.404 8 I CB -0.427 37.582 38.000 0.015 0.000 1.071 8 I HN 0.401 nan 8.210 nan 0.000 0.419 9 N N 1.638 120.345 118.700 0.012 0.000 2.061 9 N HA -0.272 4.470 4.740 0.002 0.000 0.193 9 N C 1.842 177.356 175.510 0.007 0.000 1.030 9 N CA 1.852 54.907 53.050 0.008 0.000 0.856 9 N CB -0.081 38.410 38.487 0.008 0.000 1.023 9 N HN 0.137 nan 8.380 nan 0.000 0.424 10 K N 0.275 120.681 120.400 0.009 0.000 2.057 10 K HA 0.093 4.414 4.320 0.002 0.000 0.206 10 K C 1.890 178.494 176.600 0.007 0.000 1.050 10 K CA 0.679 56.970 56.287 0.007 0.000 0.935 10 K CB -0.285 32.219 32.500 0.008 0.000 0.715 10 K HN 0.159 nan 8.250 nan 0.000 0.439 11 L N -1.296 119.933 121.223 0.009 0.000 2.341 11 L HA 0.160 4.501 4.340 0.002 0.000 0.214 11 L C 1.487 178.359 176.870 0.003 0.000 1.115 11 L CA 1.681 56.526 54.840 0.008 0.000 0.820 11 L CB -0.639 41.427 42.059 0.011 0.000 0.944 11 L HN 0.622 nan 8.230 nan 0.000 0.452 12 G N -0.512 108.290 108.800 0.003 0.000 2.232 12 G HA2 -0.237 3.724 3.960 0.002 0.000 0.226 12 G HA3 -0.237 3.724 3.960 0.002 0.000 0.226 12 G C 0.425 175.324 174.900 -0.003 0.000 0.996 12 G CA 0.394 45.495 45.100 0.000 0.000 0.626 12 G HN 0.437 nan 8.290 nan 0.000 0.509 13 S N -2.173 113.525 115.700 -0.004 0.000 2.567 13 S HA 0.531 5.003 4.470 0.002 0.000 0.270 13 S C 1.143 175.734 174.600 -0.015 0.000 1.152 13 S CA 0.450 58.644 58.200 -0.010 0.000 0.835 13 S CB 1.326 64.519 63.200 -0.011 0.000 1.115 13 S HN 0.878 nan 8.310 nan 0.000 0.459 14 V N 3.027 122.927 119.914 -0.024 0.000 2.343 14 V HA -0.113 4.009 4.120 0.002 0.000 0.247 14 V C 2.715 178.781 176.094 -0.046 0.000 1.051 14 V CA 2.553 64.829 62.300 -0.041 0.000 1.036 14 V CB -1.180 30.613 31.823 -0.051 0.000 0.654 14 V HN 0.953 nan 8.190 nan 0.000 0.451 15 S N 1.212 116.890 115.700 -0.036 0.000 2.383 15 S HA -0.115 4.356 4.470 0.002 0.000 0.227 15 S C 2.113 176.697 174.600 -0.027 0.000 1.026 15 S CA 1.256 59.435 58.200 -0.035 0.000 0.981 15 S CB -0.537 62.647 63.200 -0.027 0.000 0.818 15 S HN 0.562 nan 8.310 nan 0.000 0.472 16 A N 1.847 124.657 122.820 -0.018 0.000 1.898 16 A HA 0.127 4.448 4.320 0.002 0.000 0.216 16 A C 2.233 179.814 177.584 -0.006 0.000 1.181 16 A CA 1.451 53.483 52.037 -0.009 0.000 0.620 16 A CB -0.907 18.089 19.000 -0.005 0.000 0.819 16 A HN 0.498 nan 8.150 nan 0.000 0.442 17 L N -0.119 121.099 121.223 -0.007 0.000 2.017 17 L HA -0.093 4.249 4.340 0.002 0.000 0.208 17 L C 2.708 179.574 176.870 -0.006 0.000 1.073 17 L CA 2.275 57.117 54.840 0.003 0.000 0.745 17 L CB -0.778 41.286 42.059 0.009 0.000 0.894 17 L HN 0.347 nan 8.230 nan 0.000 0.432 18 A N -0.564 122.231 122.820 -0.042 0.000 1.908 18 A HA -0.146 4.176 4.320 0.002 0.000 0.218 18 A C 2.439 180.008 177.584 -0.025 0.000 1.181 18 A CA 2.015 54.014 52.037 -0.064 0.000 0.627 18 A CB -1.229 17.714 19.000 -0.095 0.000 0.818 18 A HN 0.589 nan 8.150 nan 0.000 0.445 19 A N 0.230 123.040 122.820 -0.017 0.000 1.898 19 A HA -0.074 4.247 4.320 0.002 0.000 0.216 19 A C 2.520 180.109 177.584 0.008 0.000 1.181 19 A CA 2.303 54.336 52.037 -0.005 0.000 0.620 19 A CB -1.042 17.954 19.000 -0.007 0.000 0.819 19 A HN 1.073 nan 8.150 nan 0.000 0.442 20 S N 0.033 115.740 115.700 0.012 0.000 2.383 20 S HA -0.110 4.361 4.470 0.002 0.000 0.229 20 S C 1.658 176.279 174.600 0.036 0.000 1.030 20 S CA 1.673 59.886 58.200 0.022 0.000 1.002 20 S CB -0.592 62.622 63.200 0.023 0.000 0.829 20 S HN 0.444 nan 8.310 nan 0.000 0.467 21 L N 0.721 121.974 121.223 0.050 0.000 2.529 21 L HA 0.344 4.685 4.340 0.002 0.000 0.223 21 L C 1.695 178.608 176.870 0.071 0.000 1.113 21 L CA 0.266 55.155 54.840 0.082 0.000 0.861 21 L CB -0.642 41.505 42.059 0.148 0.000 1.012 21 L HN 0.584 nan 8.230 nan 0.000 0.461 22 G N 1.501 110.326 108.800 0.042 0.000 2.225 22 G HA2 -0.216 3.746 3.960 0.002 0.000 0.264 22 G HA3 -0.216 3.746 3.960 0.002 0.000 0.264 22 G C 0.036 174.957 174.900 0.035 0.000 1.060 22 G CA 0.351 45.471 45.100 0.033 0.000 0.833 22 G HN 0.288 nan 8.290 nan 0.000 0.498 23 V N -4.201 115.724 119.914 0.018 0.000 3.126 23 V HA 0.949 5.070 4.120 0.002 0.000 0.314 23 V C 0.431 176.486 176.094 -0.064 0.000 1.138 23 V CA -2.107 60.190 62.300 -0.004 0.000 1.034 23 V CB 1.519 33.345 31.823 0.006 0.000 1.075 23 V HN 0.303 nan 8.190 nan 0.000 0.442 24 R N 1.103 121.550 120.500 -0.087 0.000 2.543 24 R HA 0.327 4.668 4.340 0.002 0.000 0.277 24 R C 1.301 177.494 176.300 -0.179 0.000 1.074 24 R CA 0.069 56.105 56.100 -0.107 0.000 1.076 24 R CB 0.284 30.533 30.300 -0.085 0.000 0.993 24 R HN 0.832 nan 8.270 nan 0.000 0.459 25 Q N 0.800 120.515 119.800 -0.142 0.000 2.197 25 Q HA -0.236 4.105 4.340 0.002 0.000 0.207 25 Q C 1.712 177.594 176.000 -0.197 0.000 0.984 25 Q CA 2.064 57.769 55.803 -0.162 0.000 0.869 25 Q CB -0.086 28.589 28.738 -0.105 0.000 0.906 25 Q HN 0.807 nan 8.270 nan 0.000 0.426 26 S N 0.380 115.984 115.700 -0.161 0.000 2.399 26 S HA -0.133 4.338 4.470 0.002 0.000 0.231 26 S C 2.106 176.563 174.600 -0.239 0.000 1.022 26 S CA 0.839 58.947 58.200 -0.152 0.000 0.983 26 S CB -0.284 62.859 63.200 -0.095 0.000 0.803 26 S HN 0.412 nan 8.310 nan 0.000 0.480 27 A N 2.364 124.979 122.820 -0.342 0.000 1.877 27 A HA 0.062 4.384 4.320 0.002 0.000 0.216 27 A C 2.241 179.111 177.584 -1.190 0.000 1.186 27 A CA 1.526 53.195 52.037 -0.612 0.000 0.620 27 A CB -0.892 17.775 19.000 -0.554 0.000 0.822 27 A HN 0.570 nan 8.150 nan 0.000 0.443 28 I N -0.478 119.483 120.570 -1.015 0.000 2.163 28 I HA -0.249 3.923 4.170 0.002 0.000 0.243 28 I C 2.859 178.759 176.117 -0.362 0.000 1.085 28 I CA 1.611 62.432 61.300 -0.799 0.000 1.347 28 I CB -0.376 37.353 38.000 -0.451 0.000 1.044 28 I HN 0.451 nan 8.210 nan 0.000 0.408 29 S N 1.211 116.757 115.700 -0.258 0.000 2.370 29 S HA -0.210 4.261 4.470 0.002 0.000 0.226 29 S C 1.899 176.455 174.600 -0.073 0.000 1.033 29 S CA 1.891 60.018 58.200 -0.121 0.000 1.011 29 S CB -0.311 62.831 63.200 -0.096 0.000 0.852 29 S HN 0.403 nan 8.310 nan 0.000 0.457 30 N N 0.510 119.140 118.700 -0.117 0.000 2.142 30 N HA -0.048 4.694 4.740 0.002 0.000 0.186 30 N C 1.376 176.985 175.510 0.165 0.000 1.023 30 N CA 1.335 54.392 53.050 0.013 0.000 0.852 30 N CB -0.581 37.921 38.487 0.024 0.000 0.998 30 N HN 0.576 nan 8.380 nan 0.000 0.424 31 W N 1.640 122.945 121.300 0.008 0.000 2.358 31 W HA -0.020 4.640 4.660 -0.000 0.000 0.303 31 W C 2.480 179.005 176.519 0.009 0.000 1.208 31 W CA 0.350 57.701 57.345 0.010 0.000 1.274 31 W CB -1.208 28.259 29.460 0.012 0.000 1.138 31 W HN 0.113 nan 8.180 nan 0.000 0.515 32 R N 0.915 121.545 120.500 0.217 0.000 2.081 32 R HA -0.074 4.267 4.340 0.002 0.000 0.235 32 R C 2.288 178.642 176.300 0.090 0.000 1.131 32 R CA 2.154 58.329 56.100 0.126 0.000 0.960 32 R CB -1.048 29.295 30.300 0.072 0.000 0.856 32 R HN 0.002 nan 8.270 nan 0.000 0.436 33 A N 0.794 123.660 122.820 0.076 0.000 1.930 33 A HA -0.158 4.163 4.320 0.002 0.000 0.217 33 A C 2.108 179.729 177.584 0.063 0.000 1.175 33 A CA 1.632 53.702 52.037 0.055 0.000 0.627 33 A CB -0.525 18.498 19.000 0.039 0.000 0.815 33 A HN 0.495 nan 8.150 nan 0.000 0.443 34 R N -1.021 119.533 120.500 0.089 0.000 2.246 34 R HA 0.256 4.597 4.340 0.002 0.000 0.199 34 R C 1.138 177.477 176.300 0.066 0.000 0.984 34 R CA 1.029 57.175 56.100 0.077 0.000 1.015 34 R CB -0.491 29.865 30.300 0.094 0.000 0.930 34 R HN 0.829 nan 8.270 nan 0.000 0.475 35 G N 1.183 110.029 108.800 0.078 0.000 2.198 35 G HA2 -0.327 3.635 3.960 0.002 0.000 0.257 35 G HA3 -0.327 3.635 3.960 0.002 0.000 0.257 35 G C -0.351 174.577 174.900 0.047 0.000 1.042 35 G CA 0.437 45.573 45.100 0.060 0.000 0.791 35 G HN 0.497 nan 8.290 nan 0.000 0.502 36 R N -0.275 120.259 120.500 0.056 0.000 2.605 36 R HA 0.465 4.807 4.340 0.002 0.000 0.291 36 R C -0.208 176.038 176.300 -0.090 0.000 1.226 36 R CA -0.660 55.435 56.100 -0.008 0.000 0.981 36 R CB 1.357 31.649 30.300 -0.013 0.000 1.215 36 R HN 0.133 nan 8.270 nan 0.000 0.428 37 V N 5.754 125.561 119.914 -0.178 0.000 2.686 37 V HA 0.236 4.358 4.120 0.002 0.000 0.295 37 V C -1.901 173.868 176.094 -0.542 0.000 1.055 37 V CA -1.498 60.473 62.300 -0.549 0.000 1.050 37 V CB 1.239 32.824 31.823 -0.396 0.000 0.984 37 V HN 0.708 nan 8.190 nan 0.000 0.482 38 P HA 0.086 nan 4.420 nan 0.000 0.265 38 P C 0.496 177.648 177.300 -0.246 0.000 1.193 38 P CA 0.178 63.034 63.100 -0.407 0.000 0.765 38 P CB 0.674 32.142 31.700 -0.387 0.000 0.823 39 A N 4.507 127.253 122.820 -0.123 0.000 1.948 39 A HA -0.221 4.100 4.320 0.002 0.000 0.220 39 A C 1.732 179.326 177.584 0.018 0.000 1.177 39 A CA 1.685 53.707 52.037 -0.026 0.000 0.636 39 A CB -0.933 18.022 19.000 -0.075 0.000 0.815 39 A HN 0.676 nan 8.150 nan 0.000 0.449 40 E N -0.942 119.237 120.200 -0.035 0.000 2.511 40 E HA -0.114 4.238 4.350 0.002 0.000 0.196 40 E C 0.916 177.506 176.600 -0.016 0.000 1.066 40 E CA 0.400 56.797 56.400 -0.005 0.000 0.871 40 E CB -0.156 29.538 29.700 -0.010 0.000 0.863 40 E HN 0.422 nan 8.360 nan 0.000 0.520 41 R N -0.122 120.328 120.500 -0.084 0.000 2.365 41 R HA 0.224 4.565 4.340 0.002 0.000 0.223 41 R C 1.865 178.115 176.300 -0.083 0.000 0.899 41 R CA 0.079 56.122 56.100 -0.095 0.000 1.059 41 R CB -1.054 29.116 30.300 -0.216 0.000 1.086 41 R HN 0.198 nan 8.270 nan 0.000 0.522 42 C N 0.767 120.033 119.300 -0.057 0.000 2.432 42 C HA 0.006 4.467 4.460 0.002 0.000 0.277 42 C C 2.631 177.539 174.990 -0.135 0.000 1.249 42 C CA 0.470 59.430 59.018 -0.097 0.000 1.725 42 C CB -0.790 26.900 27.740 -0.083 0.000 2.028 42 C HN 0.365 nan 8.230 nan 0.000 0.477 43 I N 1.139 121.655 120.570 -0.090 0.000 2.226 43 I HA -0.206 3.966 4.170 0.002 0.000 0.245 43 I C 2.127 178.215 176.117 -0.048 0.000 1.100 43 I CA 1.549 62.797 61.300 -0.087 0.000 1.374 43 I CB -0.608 37.374 38.000 -0.030 0.000 1.057 43 I HN 0.383 nan 8.210 nan 0.000 0.413 44 D N 1.007 121.396 120.400 -0.018 0.000 2.117 44 D HA -0.145 4.497 4.640 0.002 0.000 0.197 44 D C 2.233 178.538 176.300 0.009 0.000 0.987 44 D CA 1.411 55.415 54.000 0.006 0.000 0.829 44 D CB -0.167 40.652 40.800 0.032 0.000 0.961 44 D HN 0.364 nan 8.370 nan 0.000 0.460 45 I N 0.918 121.490 120.570 0.002 0.000 2.252 45 I HA -0.200 3.971 4.170 0.002 0.000 0.245 45 I C 2.501 178.608 176.117 -0.017 0.000 1.102 45 I CA 0.879 62.187 61.300 0.014 0.000 1.385 45 I CB -0.189 37.822 38.000 0.018 0.000 1.064 45 I HN -0.031 nan 8.210 nan 0.000 0.414 46 E N 1.279 121.445 120.200 -0.056 0.000 2.085 46 E HA -0.288 4.064 4.350 0.002 0.000 0.194 46 E C 2.433 179.008 176.600 -0.041 0.000 0.994 46 E CA 1.239 57.598 56.400 -0.068 0.000 0.801 46 E CB -0.008 29.621 29.700 -0.118 0.000 0.743 46 E HN 0.272 nan 8.360 nan 0.000 0.453 47 R N 0.428 120.909 120.500 -0.031 0.000 2.062 47 R HA -0.129 4.212 4.340 0.002 0.000 0.231 47 R C 2.521 178.818 176.300 -0.005 0.000 1.136 47 R CA 1.781 57.871 56.100 -0.016 0.000 0.948 47 R CB -0.399 29.895 30.300 -0.009 0.000 0.845 47 R HN 0.302 nan 8.270 nan 0.000 0.430 48 V N -0.733 119.183 119.914 0.005 0.000 2.626 48 V HA -0.082 4.039 4.120 0.002 0.000 0.252 48 V C 1.949 178.048 176.094 0.009 0.000 1.067 48 V CA 2.049 64.356 62.300 0.012 0.000 1.081 48 V CB -0.995 30.843 31.823 0.025 0.000 0.686 48 V HN 0.485 nan 8.190 nan 0.000 0.468 49 T N -2.724 111.833 114.554 0.005 0.000 3.169 49 T HA 0.115 4.466 4.350 0.002 0.000 0.250 49 T C 0.838 175.535 174.700 -0.005 0.000 1.111 49 T CA 0.331 62.432 62.100 0.002 0.000 1.010 49 T CB -0.868 68.001 68.868 0.002 0.000 0.984 49 T HN 0.546 nan 8.240 nan 0.000 0.537 50 N N 1.373 120.068 118.700 -0.007 0.000 2.696 50 N HA -0.209 4.532 4.740 0.002 0.000 0.249 50 N C 1.123 176.624 175.510 -0.015 0.000 1.090 50 N CA 1.308 54.352 53.050 -0.010 0.000 0.716 50 N CB -1.714 36.769 38.487 -0.006 0.000 1.020 50 N HN 1.013 nan 8.380 nan 0.000 0.548 51 G N -1.870 106.917 108.800 -0.022 0.000 2.176 51 G HA2 -0.298 3.664 3.960 0.002 0.000 0.253 51 G HA3 -0.298 3.664 3.960 0.002 0.000 0.253 51 G C 1.182 176.068 174.900 -0.024 0.000 0.979 51 G CA 1.075 46.158 45.100 -0.029 0.000 0.641 51 G HN 1.036 nan 8.290 nan 0.000 0.530 52 A N -1.033 121.777 122.820 -0.017 0.000 1.948 52 A HA 0.365 4.686 4.320 0.002 0.000 0.220 52 A C 1.537 179.112 177.584 -0.016 0.000 1.177 52 A CA 2.369 54.399 52.037 -0.012 0.000 0.636 52 A CB -0.041 18.956 19.000 -0.005 0.000 0.815 52 A HN 1.702 nan 8.150 nan 0.000 0.449 53 V N 0.079 119.979 119.914 -0.022 0.000 2.823 53 V HA 0.632 4.753 4.120 0.002 0.000 0.312 53 V C -0.678 175.382 176.094 -0.057 0.000 1.072 53 V CA -0.778 61.503 62.300 -0.031 0.000 0.937 53 V CB 1.954 33.765 31.823 -0.020 0.000 1.013 53 V HN 0.528 nan 8.190 nan 0.000 0.430 54 I N 2.699 123.224 120.570 -0.076 0.000 3.023 54 I HA 0.455 4.627 4.170 0.002 0.000 0.312 54 I C 1.188 177.190 176.117 -0.192 0.000 1.056 54 I CA -0.701 60.524 61.300 -0.125 0.000 1.033 54 I CB 1.525 39.463 38.000 -0.103 0.000 1.233 54 I HN 0.571 nan 8.210 nan 0.000 0.462 55 C N 0.813 119.903 119.300 -0.350 0.000 2.401 55 C HA -0.105 4.356 4.460 0.002 0.000 0.276 55 C C 2.745 177.522 174.990 -0.354 0.000 1.233 55 C CA 1.014 59.642 59.018 -0.651 0.000 1.753 55 C CB -1.536 25.309 27.740 -1.492 0.000 2.029 55 C HN 0.804 nan 8.230 nan 0.000 0.478 56 R N 0.431 120.829 120.500 -0.169 0.000 2.189 56 R HA -0.093 4.249 4.340 0.002 0.000 0.223 56 R C 1.982 178.292 176.300 0.017 0.000 1.092 56 R CA 1.020 57.133 56.100 0.022 0.000 0.989 56 R CB -0.243 30.075 30.300 0.030 0.000 0.876 56 R HN 0.683 nan 8.270 nan 0.000 0.457 57 E N 0.521 120.705 120.200 -0.026 0.000 2.112 57 E HA -0.102 4.249 4.350 0.002 0.000 0.190 57 E C 1.920 178.519 176.600 -0.002 0.000 0.979 57 E CA 0.765 57.158 56.400 -0.012 0.000 0.814 57 E CB 0.076 29.763 29.700 -0.023 0.000 0.762 57 E HN 0.238 nan 8.360 nan 0.000 0.460 58 L N 0.029 121.239 121.223 -0.022 0.000 2.044 58 L HA -0.048 4.293 4.340 0.002 0.000 0.205 58 L C 0.977 177.866 176.870 0.032 0.000 1.075 58 L CA 0.845 55.679 54.840 -0.010 0.000 0.747 58 L CB 0.208 42.236 42.059 -0.052 0.000 0.903 58 L HN -0.093 nan 8.230 nan 0.000 0.435 59 R N -0.718 119.843 120.500 0.102 0.000 2.718 59 R HA 0.207 4.548 4.340 0.002 0.000 0.266 59 R C -2.093 174.320 176.300 0.188 0.000 1.776 59 R CA -1.465 54.722 56.100 0.146 0.000 1.567 59 R CB 0.539 30.958 30.300 0.198 0.000 1.336 59 R HN -0.045 nan 8.270 nan 0.000 0.619 60 P HA -0.143 nan 4.420 nan 0.000 0.222 60 P C 0.666 177.997 177.300 0.052 0.000 1.147 60 P CA 1.100 64.251 63.100 0.085 0.000 0.790 60 P CB 0.309 32.037 31.700 0.047 0.000 0.780 61 D N -0.452 119.963 120.400 0.025 0.000 2.312 61 D HA -0.068 4.574 4.640 0.002 0.000 0.211 61 D C 1.573 177.837 176.300 -0.060 0.000 0.964 61 D CA 0.726 54.718 54.000 -0.014 0.000 0.877 61 D CB -0.725 40.064 40.800 -0.019 0.000 0.924 61 D HN 0.105 nan 8.370 nan 0.000 0.515 62 V N -0.953 118.908 119.914 -0.087 0.000 2.908 62 V HA 0.173 4.294 4.120 0.002 0.000 0.240 62 V C 0.745 176.588 176.094 -0.418 0.000 1.117 62 V CA 0.411 62.526 62.300 -0.307 0.000 1.133 62 V CB -0.160 31.376 31.823 -0.478 0.000 0.857 62 V HN -0.049 nan 8.190 nan 0.000 0.478 63 F N 0.000 119.934 119.950 -0.026 0.000 2.286 63 F HA 0.000 4.528 4.527 0.002 0.000 0.279 63 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 63 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 63 F HN 0.000 nan 8.300 nan 0.000 0.574