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 2pst_1_X DATA FIRST_RESID 8 DATA SEQUENCE DDIQFQVVVN HEEQYSIWPE YKEIPQGWRA AGKSGLKKDC LAYIEEVWTD DATA SEQUENCE MRPLSLRQHM D 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.339 176.300 0.065 0.000 2.045 8 D CA 0.000 54.057 54.000 0.095 0.000 0.868 8 D CB 0.000 40.850 40.800 0.083 0.000 0.688 9 D N -0.480 119.960 120.400 0.066 0.000 2.107 9 D HA 0.042 4.682 4.640 -0.000 0.000 0.636 9 D C -0.187 176.117 176.300 0.006 0.000 0.811 9 D CA 0.116 54.132 54.000 0.026 0.000 1.172 9 D CB -0.200 40.605 40.800 0.009 0.000 1.419 9 D HN 0.512 nan 8.370 nan 0.000 0.409 10 I N 2.201 122.782 120.570 0.019 0.000 2.336 10 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 10 I C 0.396 176.443 176.117 -0.118 0.000 0.991 10 I CA -0.517 60.727 61.300 -0.095 0.000 1.227 10 I CB 1.434 39.307 38.000 -0.212 0.000 1.366 10 I HN -0.102 nan 8.210 nan 0.000 0.466 11 Q N 5.376 125.093 119.800 -0.138 0.000 2.296 11 Q HA 0.361 4.701 4.340 -0.000 0.000 0.262 11 Q C -0.866 174.971 176.000 -0.272 0.000 0.981 11 Q CA 0.127 55.877 55.803 -0.088 0.000 0.905 11 Q CB 0.996 29.706 28.738 -0.047 0.000 1.186 11 Q HN 0.318 nan 8.270 nan 0.000 0.399 12 F N 0.778 120.712 119.950 -0.027 0.000 2.497 12 F HA 0.333 4.860 4.527 0.000 0.000 0.331 12 F C 0.690 176.477 175.800 -0.021 0.000 1.060 12 F CA -0.673 57.301 58.000 -0.044 0.000 0.989 12 F CB 1.343 40.326 39.000 -0.027 0.000 1.245 12 F HN 0.263 nan 8.300 nan 0.000 0.486 13 Q N 0.845 120.772 119.800 0.212 0.000 2.337 13 Q HA 0.503 4.843 4.340 -0.000 0.000 0.266 13 Q C -1.234 174.873 176.000 0.178 0.000 1.023 13 Q CA -1.078 54.811 55.803 0.143 0.000 0.829 13 Q CB 2.795 31.608 28.738 0.126 0.000 1.306 13 Q HN 0.333 nan 8.270 nan 0.000 0.449 14 V N 2.976 122.959 119.914 0.115 0.000 2.555 14 V HA 0.199 4.319 4.120 -0.000 0.000 0.286 14 V C 0.217 176.428 176.094 0.196 0.000 1.044 14 V CA -0.251 62.150 62.300 0.169 0.000 1.026 14 V CB 0.778 32.712 31.823 0.186 0.000 0.981 14 V HN 0.582 nan 8.190 nan 0.000 0.480 15 V N 3.690 123.739 119.914 0.224 0.000 2.864 15 V HA 0.909 5.029 4.120 -0.000 0.000 0.314 15 V C -0.622 175.688 176.094 0.359 0.000 1.073 15 V CA -0.818 61.621 62.300 0.232 0.000 0.956 15 V CB 1.972 33.856 31.823 0.101 0.000 1.023 15 V HN 0.604 nan 8.190 nan 0.000 0.435 16 V N 3.269 123.347 119.914 0.273 0.000 2.841 16 V HA 0.678 4.798 4.120 -0.000 0.000 0.310 16 V C -0.649 175.197 176.094 -0.412 0.000 1.090 16 V CA -0.280 61.946 62.300 -0.124 0.000 0.930 16 V CB 2.057 33.706 31.823 -0.290 0.000 1.014 16 V HN 1.371 nan 8.190 nan 0.000 0.425 17 N N 3.065 121.164 118.700 -1.002 0.000 2.643 17 N HA 0.326 5.066 4.740 -0.000 0.000 0.305 17 N C 0.602 175.640 175.510 -0.787 0.000 1.283 17 N CA -0.033 52.230 53.050 -1.312 0.000 0.946 17 N CB 0.154 37.445 38.487 -1.992 0.000 1.149 17 N HN 0.694 nan 8.380 nan 0.000 0.600 18 H N -1.610 117.141 119.070 -0.533 0.000 2.546 18 H HA 0.130 4.686 4.556 -0.000 0.000 0.277 18 H C 0.191 175.349 175.328 -0.282 0.000 1.004 18 H CA 0.524 56.373 56.048 -0.332 0.000 1.231 18 H CB 0.443 30.052 29.762 -0.255 0.000 1.382 18 H HN 0.500 nan 8.280 nan 0.000 0.580 19 E N 0.673 120.725 120.200 -0.246 0.000 2.465 19 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 19 E C -0.038 176.413 176.600 -0.247 0.000 1.053 19 E CA 0.091 56.379 56.400 -0.188 0.000 0.869 19 E CB 0.249 29.860 29.700 -0.149 0.000 0.977 19 E HN 0.493 nan 8.360 nan 0.000 0.483 20 E N 1.189 121.154 120.200 -0.393 0.000 2.389 20 E HA -0.233 4.117 4.350 -0.000 0.000 0.243 20 E C -0.753 175.313 176.600 -0.891 0.000 1.154 20 E CA 0.308 56.371 56.400 -0.561 0.000 0.723 20 E CB -0.839 28.704 29.700 -0.262 0.000 1.261 20 E HN 0.328 nan 8.360 nan 0.000 0.390 21 Q N 0.021 119.263 119.800 -0.931 0.000 2.266 21 Q HA 0.536 4.876 4.340 -0.000 0.000 0.261 21 Q C -0.889 174.441 176.000 -1.115 0.000 0.985 21 Q CA -0.500 54.652 55.803 -1.085 0.000 0.873 21 Q CB 1.263 29.788 28.738 -0.356 0.000 1.306 21 Q HN 0.176 nan 8.270 nan 0.000 0.447 22 Y N -0.242 119.525 120.300 -0.889 0.000 2.468 22 Y HA 0.605 5.154 4.550 -0.000 0.000 0.342 22 Y C 0.206 176.142 175.900 0.060 0.000 1.021 22 Y CA -0.546 57.403 58.100 -0.252 0.000 1.079 22 Y CB 2.414 40.712 38.460 -0.271 0.000 1.226 22 Y HN 0.561 nan 8.280 nan 0.000 0.460 23 S N 1.821 117.671 115.700 0.250 0.000 2.720 23 S HA 0.764 5.234 4.470 -0.000 0.000 0.287 23 S C -1.409 173.259 174.600 0.114 0.000 1.168 23 S CA -0.768 57.496 58.200 0.107 0.000 0.832 23 S CB 0.839 63.941 63.200 -0.162 0.000 1.166 23 S HN 0.592 nan 8.310 nan 0.000 0.493 24 I N -0.424 120.197 120.570 0.086 0.000 2.562 24 I HA 0.722 4.892 4.170 -0.000 0.000 0.301 24 I C -1.157 175.142 176.117 0.303 0.000 1.003 24 I CA -0.672 60.707 61.300 0.132 0.000 1.127 24 I CB 1.743 39.692 38.000 -0.085 0.000 1.304 24 I HN 0.709 nan 8.210 nan 0.000 0.446 25 W N 6.275 127.655 121.300 0.133 0.000 3.097 25 W HA 0.445 5.105 4.660 0.000 0.000 0.335 25 W C -3.028 173.499 176.519 0.014 0.000 1.114 25 W CA -2.100 55.262 57.345 0.029 0.000 1.231 25 W CB 2.621 32.004 29.460 -0.128 0.000 1.388 25 W HN 0.293 nan 8.180 nan 0.000 0.485 26 P HA -0.021 nan 4.420 nan 0.000 0.267 26 P C 0.574 177.412 177.300 -0.769 0.000 1.205 26 P CA 0.757 63.216 63.100 -1.068 0.000 0.765 26 P CB 0.757 31.442 31.700 -1.693 0.000 0.828 27 E N 3.048 122.976 120.200 -0.453 0.000 2.171 27 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 27 E C 1.254 177.759 176.600 -0.159 0.000 0.997 27 E CA 1.373 57.658 56.400 -0.193 0.000 0.810 27 E CB -0.471 29.169 29.700 -0.100 0.000 0.738 27 E HN 0.642 nan 8.360 nan 0.000 0.467 28 Y N -0.504 119.677 120.300 -0.200 0.000 2.571 28 Y HA 0.142 4.692 4.550 0.000 0.000 0.294 28 Y C 0.185 176.011 175.900 -0.123 0.000 1.141 28 Y CA 0.022 58.031 58.100 -0.152 0.000 1.308 28 Y CB -0.039 38.315 38.460 -0.176 0.000 1.002 28 Y HN -0.271 nan 8.280 nan 0.000 0.551 29 K N 1.895 122.049 120.400 -0.410 0.000 2.138 29 K HA 0.135 4.455 4.320 -0.000 0.000 0.263 29 K C -0.174 176.505 176.600 0.132 0.000 0.965 29 K CA -0.834 55.343 56.287 -0.182 0.000 0.868 29 K CB 1.080 33.264 32.500 -0.526 0.000 1.083 29 K HN 0.046 nan 8.250 nan 0.000 0.443 30 E N 2.227 122.544 120.200 0.195 0.000 2.465 30 E HA -0.040 4.310 4.350 -0.000 0.000 0.260 30 E C 0.211 176.994 176.600 0.304 0.000 0.980 30 E CA 0.334 56.856 56.400 0.203 0.000 0.927 30 E CB 0.368 30.146 29.700 0.131 0.000 0.934 30 E HN 0.394 nan 8.360 nan 0.000 0.459 31 I N 5.527 126.176 120.570 0.132 0.000 2.598 31 I HA -0.012 4.158 4.170 -0.000 0.000 0.284 31 I C -1.734 174.275 176.117 -0.181 0.000 1.140 31 I CA -1.481 59.745 61.300 -0.124 0.000 1.420 31 I CB 0.015 37.977 38.000 -0.064 0.000 1.387 31 I HN 0.152 nan 8.210 nan 0.000 0.553 32 P HA 0.044 nan 4.420 nan 0.000 0.272 32 P C -0.691 176.586 177.300 -0.037 0.000 1.223 32 P CA -0.520 62.441 63.100 -0.232 0.000 0.784 32 P CB 0.433 31.869 31.700 -0.439 0.000 0.923 33 Q N 1.460 121.263 119.800 0.005 0.000 2.304 33 Q HA 0.259 4.599 4.340 -0.000 0.000 0.301 33 Q C 1.168 177.194 176.000 0.044 0.000 1.063 33 Q CA 1.840 57.657 55.803 0.024 0.000 0.947 33 Q CB -0.618 28.131 28.738 0.020 0.000 1.201 33 Q HN 0.809 nan 8.270 nan 0.000 0.389 34 G N 1.953 110.719 108.800 -0.056 0.000 2.194 34 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.236 34 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.236 34 G C -0.696 173.820 174.900 -0.640 0.000 0.987 34 G CA -0.097 44.833 45.100 -0.283 0.000 0.635 34 G HN 0.526 nan 8.290 nan 0.000 0.520 35 W N 0.685 121.790 121.300 -0.325 0.000 2.864 35 W HA 0.840 5.500 4.660 -0.000 0.000 0.343 35 W C 0.504 176.870 176.519 -0.255 0.000 1.109 35 W CA -0.791 56.354 57.345 -0.333 0.000 1.192 35 W CB 1.175 30.421 29.460 -0.356 0.000 1.426 35 W HN 0.418 nan 8.180 nan 0.000 0.529 36 R N 0.812 121.331 120.500 0.031 0.000 2.764 36 R HA 0.890 5.230 4.340 -0.000 0.000 0.270 36 R C -0.976 175.361 176.300 0.062 0.000 1.014 36 R CA -1.171 54.939 56.100 0.017 0.000 0.904 36 R CB 1.093 31.379 30.300 -0.025 0.000 1.236 36 R HN 0.525 nan 8.270 nan 0.000 0.466 37 A N 0.727 123.581 122.820 0.057 0.000 2.520 37 A HA 0.423 4.743 4.320 -0.000 0.000 0.245 37 A C 0.891 178.528 177.584 0.087 0.000 1.072 37 A CA 0.317 52.397 52.037 0.073 0.000 0.761 37 A CB 0.239 19.270 19.000 0.052 0.000 1.004 37 A HN 0.894 nan 8.150 nan 0.000 0.499 38 A N 2.208 125.106 122.820 0.131 0.000 2.275 38 A HA 0.487 4.807 4.320 -0.000 0.000 0.212 38 A C 1.459 179.138 177.584 0.158 0.000 1.201 38 A CA 0.823 52.977 52.037 0.196 0.000 0.843 38 A CB -0.618 18.603 19.000 0.368 0.000 0.873 38 A HN 2.624 nan 8.150 nan 0.000 0.492 39 G N -0.844 107.983 108.800 0.045 0.000 2.167 39 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.194 39 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.194 39 G C -0.211 174.549 174.900 -0.234 0.000 1.027 39 G CA 0.298 45.384 45.100 -0.023 0.000 0.717 39 G HN 0.800 nan 8.290 nan 0.000 0.501 40 K N 0.156 120.367 120.400 -0.316 0.000 2.588 40 K HA 0.692 5.012 4.320 -0.000 0.000 0.250 40 K C -0.548 175.930 176.600 -0.202 0.000 0.972 40 K CA -0.297 55.710 56.287 -0.468 0.000 0.821 40 K CB 1.345 33.120 32.500 -1.209 0.000 1.249 40 K HN 0.168 nan 8.250 nan 0.000 0.442 41 S N 1.325 116.954 115.700 -0.119 0.000 2.568 41 S HA 0.997 5.467 4.470 -0.000 0.000 0.302 41 S C -0.662 173.931 174.600 -0.012 0.000 1.082 41 S CA -0.120 58.063 58.200 -0.030 0.000 1.009 41 S CB 1.729 64.922 63.200 -0.013 0.000 1.069 41 S HN 0.973 nan 8.310 nan 0.000 0.500 42 G N 0.482 109.310 108.800 0.046 0.000 2.343 42 G HA2 0.275 4.235 3.960 -0.000 0.000 0.289 42 G HA3 0.275 4.235 3.960 -0.000 0.000 0.289 42 G C -1.691 173.291 174.900 0.136 0.000 1.295 42 G CA -1.100 44.036 45.100 0.061 0.000 0.869 42 G HN 0.634 nan 8.290 nan 0.000 0.522 43 L N 0.822 122.116 121.223 0.119 0.000 2.473 43 L HA 0.200 4.539 4.340 -0.000 0.000 0.268 43 L C 2.301 179.269 176.870 0.162 0.000 1.215 43 L CA -0.072 54.869 54.840 0.169 0.000 0.823 43 L CB 0.562 42.683 42.059 0.102 0.000 1.099 43 L HN 0.865 nan 8.230 nan 0.000 0.483 44 K N 1.679 122.175 120.400 0.160 0.000 2.034 44 K HA -0.250 4.070 4.320 -0.000 0.000 0.214 44 K C 1.996 178.554 176.600 -0.071 0.000 1.051 44 K CA 2.455 58.670 56.287 -0.120 0.000 0.931 44 K CB -0.034 32.330 32.500 -0.227 0.000 0.715 44 K HN 0.681 nan 8.250 nan 0.000 0.446 45 K N -0.073 120.320 120.400 -0.012 0.000 2.103 45 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 45 K C 1.398 178.010 176.600 0.020 0.000 1.048 45 K CA 2.004 58.290 56.287 -0.001 0.000 0.930 45 K CB -0.154 32.352 32.500 0.011 0.000 0.716 45 K HN 0.135 nan 8.250 nan 0.000 0.444 46 D N 1.044 121.465 120.400 0.036 0.000 2.149 46 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 46 D C 2.082 178.425 176.300 0.070 0.000 0.972 46 D CA 1.153 55.183 54.000 0.051 0.000 0.835 46 D CB -0.447 40.380 40.800 0.045 0.000 0.966 46 D HN 0.322 nan 8.370 nan 0.000 0.476 47 C N 0.777 120.108 119.300 0.052 0.000 2.429 47 C HA -0.045 4.415 4.460 -0.000 0.000 0.277 47 C C 2.934 177.985 174.990 0.101 0.000 1.262 47 C CA 0.183 59.242 59.018 0.069 0.000 1.733 47 C CB -1.028 26.738 27.740 0.043 0.000 2.010 47 C HN 0.350 nan 8.230 nan 0.000 0.483 48 L N 0.924 122.170 121.223 0.039 0.000 2.093 48 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 48 L C 2.902 179.810 176.870 0.062 0.000 1.085 48 L CA 1.494 56.358 54.840 0.040 0.000 0.755 48 L CB -0.832 41.223 42.059 -0.006 0.000 0.904 48 L HN 0.333 nan 8.230 nan 0.000 0.435 49 A N -0.440 122.419 122.820 0.065 0.000 1.883 49 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 49 A C 2.192 179.824 177.584 0.080 0.000 1.186 49 A CA 1.687 53.761 52.037 0.061 0.000 0.624 49 A CB -0.946 18.090 19.000 0.060 0.000 0.822 49 A HN 0.457 nan 8.150 nan 0.000 0.444 50 Y N 0.500 120.793 120.300 -0.011 0.000 2.097 50 Y HA -0.234 4.317 4.550 0.000 0.000 0.282 50 Y C 2.067 177.930 175.900 -0.061 0.000 1.152 50 Y CA 1.986 60.069 58.100 -0.029 0.000 1.136 50 Y CB -0.312 38.135 38.460 -0.021 0.000 0.975 50 Y HN 0.278 nan 8.280 nan 0.000 0.498 51 I N 0.274 120.870 120.570 0.043 0.000 2.163 51 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 51 I C 2.554 178.647 176.117 -0.040 0.000 1.085 51 I CA 2.007 63.275 61.300 -0.054 0.000 1.347 51 I CB -0.534 37.550 38.000 0.140 0.000 1.044 51 I HN 0.354 nan 8.210 nan 0.000 0.408 52 E N 0.906 121.106 120.200 0.001 0.000 2.118 52 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 52 E C 2.130 178.695 176.600 -0.058 0.000 0.992 52 E CA 1.479 57.873 56.400 -0.011 0.000 0.804 52 E CB -0.026 29.670 29.700 -0.006 0.000 0.741 52 E HN 0.474 nan 8.360 nan 0.000 0.458 53 E N -0.021 120.110 120.200 -0.114 0.000 2.072 53 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 53 E C 2.150 178.637 176.600 -0.187 0.000 0.985 53 E CA 1.698 58.012 56.400 -0.144 0.000 0.801 53 E CB 0.185 29.786 29.700 -0.164 0.000 0.750 53 E HN 0.317 nan 8.360 nan 0.000 0.452 54 V N -2.218 117.503 119.914 -0.321 0.000 2.992 54 V HA 0.069 4.189 4.120 -0.000 0.000 0.250 54 V C 0.747 176.770 176.094 -0.118 0.000 1.090 54 V CA 0.053 62.156 62.300 -0.329 0.000 1.101 54 V CB -0.284 31.155 31.823 -0.640 0.000 0.743 54 V HN 0.254 nan 8.190 nan 0.000 0.468 55 W N 3.554 124.673 121.300 -0.301 0.000 2.120 55 W HA 0.566 5.226 4.660 0.000 0.000 0.371 55 W C 1.200 177.700 176.519 -0.032 0.000 0.865 55 W CA -0.399 56.887 57.345 -0.097 0.000 1.529 55 W CB 0.315 29.762 29.460 -0.021 0.000 1.623 55 W HN 0.435 nan 8.180 nan 0.000 0.325 56 T N -1.483 113.169 114.554 0.163 0.000 3.015 56 T HA 0.025 4.375 4.350 -0.000 0.000 0.250 56 T C 0.105 174.807 174.700 0.004 0.000 1.057 56 T CA 0.260 62.374 62.100 0.023 0.000 1.066 56 T CB 0.243 69.123 68.868 0.018 0.000 0.959 56 T HN 0.110 nan 8.240 nan 0.000 0.488 57 D N 0.790 121.253 120.400 0.106 0.000 2.460 57 D HA 0.381 5.021 4.640 -0.000 0.000 0.232 57 D C 0.395 176.777 176.300 0.137 0.000 1.079 57 D CA -0.508 53.545 54.000 0.088 0.000 0.864 57 D CB 0.962 41.834 40.800 0.121 0.000 1.048 57 D HN 0.202 nan 8.370 nan 0.000 0.523 58 M N 2.052 121.607 119.600 -0.076 0.000 2.563 58 M HA 0.156 4.636 4.480 -0.000 0.000 0.231 58 M C 0.723 177.091 176.300 0.114 0.000 1.136 58 M CA -0.072 55.132 55.300 -0.160 0.000 1.026 58 M CB 0.262 32.475 32.600 -0.646 0.000 1.597 58 M HN -0.006 nan 8.290 nan 0.000 0.495 59 R N 1.423 121.995 120.500 0.120 0.000 2.537 59 R HA 0.142 4.482 4.340 -0.000 0.000 0.280 59 R C -2.340 174.069 176.300 0.181 0.000 1.058 59 R CA -1.505 54.667 56.100 0.120 0.000 1.057 59 R CB -0.373 29.976 30.300 0.082 0.000 0.973 59 R HN -0.067 nan 8.270 nan 0.000 0.438 60 P HA -0.100 nan 4.420 nan 0.000 0.268 60 P C 0.571 177.916 177.300 0.074 0.000 1.208 60 P CA -0.158 63.004 63.100 0.103 0.000 0.777 60 P CB 0.488 32.221 31.700 0.055 0.000 0.875 61 L N 2.982 124.227 121.223 0.037 0.000 2.051 61 L HA -0.247 4.093 4.340 -0.000 0.000 0.214 61 L C 2.060 178.961 176.870 0.051 0.000 1.076 61 L CA 2.209 57.068 54.840 0.031 0.000 0.758 61 L CB -1.417 40.635 42.059 -0.012 0.000 0.890 61 L HN 0.270 nan 8.230 nan 0.000 0.433 62 S N -0.741 114.989 115.700 0.050 0.000 2.383 62 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 62 S C 1.777 176.478 174.600 0.168 0.000 1.030 62 S CA 1.465 59.728 58.200 0.105 0.000 1.002 62 S CB -0.527 62.703 63.200 0.050 0.000 0.829 62 S HN 0.468 nan 8.310 nan 0.000 0.467 63 L N 2.084 123.358 121.223 0.086 0.000 2.027 63 L HA 0.010 4.350 4.340 -0.000 0.000 0.206 63 L C 2.180 179.115 176.870 0.108 0.000 1.074 63 L CA 1.644 56.533 54.840 0.082 0.000 0.745 63 L CB -0.560 41.526 42.059 0.045 0.000 0.898 63 L HN 0.107 nan 8.230 nan 0.000 0.433 64 R N -0.754 119.799 120.500 0.088 0.000 2.096 64 R HA -0.224 4.116 4.340 -0.000 0.000 0.240 64 R C 2.255 178.593 176.300 0.063 0.000 1.139 64 R CA 2.090 58.232 56.100 0.071 0.000 0.952 64 R CB -0.550 29.789 30.300 0.065 0.000 0.854 64 R HN 0.554 nan 8.270 nan 0.000 0.436 65 Q N -0.747 119.093 119.800 0.068 0.000 2.124 65 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 65 Q C 1.807 177.780 176.000 -0.046 0.000 0.977 65 Q CA 1.606 57.415 55.803 0.010 0.000 0.850 65 Q CB -0.104 28.635 28.738 0.002 0.000 0.901 65 Q HN 0.537 nan 8.270 nan 0.000 0.429 66 H N -0.885 118.186 119.070 0.002 0.000 2.428 66 H HA 0.048 4.604 4.556 -0.000 0.000 0.296 66 H C 1.638 176.967 175.328 0.003 0.000 1.062 66 H CA 1.156 57.204 56.048 0.001 0.000 1.350 66 H CB 0.243 30.005 29.762 0.000 0.000 1.403 66 H HN 0.163 nan 8.280 nan 0.000 0.533 67 M N -0.408 119.255 119.600 0.104 0.000 2.466 67 M HA 0.031 4.511 4.480 -0.000 0.000 0.265 67 M C -0.052 176.267 176.300 0.031 0.000 1.122 67 M CA 0.457 55.794 55.300 0.062 0.000 1.157 67 M CB 0.496 33.129 32.600 0.055 0.000 1.352 67 M HN 0.101 nan 8.290 nan 0.000 0.464 68 D N 0.000 120.414 120.400 0.023 0.000 6.856 68 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 68 D CA 0.000 54.006 54.000 0.010 0.000 0.868 68 D CB 0.000 40.809 40.800 0.015 0.000 0.688 68 D HN 0.000 nan 8.370 nan 0.000 0.683