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 3aqd_1_I DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTX XXXXXFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESE 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.697 174.600 0.161 0.000 1.055 7 S CA 0.000 58.270 58.200 0.116 0.000 1.107 7 S CB 0.000 63.254 63.200 0.090 0.000 0.593 8 D N 1.395 121.892 120.400 0.162 0.000 2.277 8 D HA 0.698 5.337 4.640 -0.000 0.000 0.250 8 D C -0.344 176.117 176.300 0.268 0.000 1.032 8 D CA -0.136 53.937 54.000 0.122 0.000 0.947 8 D CB 0.913 41.708 40.800 -0.009 0.000 1.159 8 D HN 0.232 nan 8.370 nan 0.000 0.460 9 F N -0.152 119.855 119.950 0.096 0.000 2.629 9 F HA 0.645 5.171 4.527 -0.000 0.000 0.316 9 F C -1.102 174.695 175.800 -0.004 0.000 1.081 9 F CA -1.243 56.772 58.000 0.025 0.000 0.954 9 F CB 0.790 39.784 39.000 -0.010 0.000 1.337 9 F HN 0.078 nan 8.300 nan 0.000 0.474 10 V N 0.221 120.243 119.914 0.179 0.000 2.680 10 V HA 0.847 4.967 4.120 -0.000 0.000 0.309 10 V C -1.289 174.913 176.094 0.180 0.000 1.052 10 V CA -0.994 61.356 62.300 0.084 0.000 0.908 10 V CB 1.238 33.050 31.823 -0.018 0.000 1.001 10 V HN 0.865 nan 8.190 nan 0.000 0.431 11 V N 5.792 125.787 119.914 0.135 0.000 2.394 11 V HA 0.552 4.671 4.120 -0.000 0.000 0.282 11 V C -0.085 176.026 176.094 0.028 0.000 1.031 11 V CA -0.216 62.148 62.300 0.106 0.000 0.881 11 V CB 1.198 33.101 31.823 0.133 0.000 0.982 11 V HN 0.810 nan 8.190 nan 0.000 0.451 12 I N 5.119 125.704 120.570 0.025 0.000 2.447 12 I HA 0.484 4.653 4.170 -0.000 0.000 0.287 12 I C -0.259 175.883 176.117 0.041 0.000 1.023 12 I CA -0.519 60.790 61.300 0.015 0.000 1.083 12 I CB 1.784 39.779 38.000 -0.009 0.000 1.245 12 I HN 0.486 nan 8.210 nan 0.000 0.434 13 K N 5.533 125.983 120.400 0.084 0.000 2.307 13 K HA 0.730 5.050 4.320 -0.000 0.000 0.263 13 K C -0.607 176.040 176.600 0.079 0.000 0.973 13 K CA -0.533 55.809 56.287 0.092 0.000 0.846 13 K CB 1.718 34.307 32.500 0.149 0.000 1.100 13 K HN 0.729 nan 8.250 nan 0.000 0.438 14 A N 5.314 128.159 122.820 0.042 0.000 2.409 14 A HA 0.241 4.560 4.320 -0.000 0.000 0.267 14 A C 0.605 178.206 177.584 0.029 0.000 1.127 14 A CA -0.336 51.718 52.037 0.029 0.000 0.795 14 A CB 0.038 19.044 19.000 0.010 0.000 1.061 14 A HN 0.935 nan 8.150 nan 0.000 0.502 15 L N 1.460 122.703 121.223 0.032 0.000 2.585 15 L HA 0.176 4.516 4.340 -0.000 0.000 0.226 15 L C 1.036 177.913 176.870 0.011 0.000 1.113 15 L CA 0.391 55.244 54.840 0.022 0.000 0.876 15 L CB -0.242 41.835 42.059 0.031 0.000 1.072 15 L HN 0.950 nan 8.230 nan 0.000 0.468 16 E N -2.051 118.155 120.200 0.010 0.000 2.456 16 E HA 0.300 4.650 4.350 -0.000 0.000 0.276 16 E C -1.345 175.257 176.600 0.002 0.000 0.981 16 E CA -0.987 55.416 56.400 0.005 0.000 0.814 16 E CB 1.237 30.941 29.700 0.007 0.000 1.382 16 E HN -0.218 nan 8.360 nan 0.000 0.459 17 D N -0.356 120.044 120.400 -0.000 0.000 2.344 17 D HA 0.322 4.962 4.640 -0.000 0.000 0.244 17 D C 0.634 176.932 176.300 -0.004 0.000 1.134 17 D CA 1.254 55.253 54.000 -0.003 0.000 0.930 17 D CB 1.109 41.907 40.800 -0.003 0.000 1.175 17 D HN 0.824 nan 8.370 nan 0.000 0.437 18 G N 0.264 109.059 108.800 -0.008 0.000 2.246 18 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.273 18 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.273 18 G C 0.194 175.086 174.900 -0.013 0.000 1.055 18 G CA 0.040 45.134 45.100 -0.010 0.000 0.851 18 G HN 0.390 nan 8.290 nan 0.000 0.500 19 V N 0.173 120.077 119.914 -0.016 0.000 2.686 19 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 19 V C 0.547 176.617 176.094 -0.041 0.000 1.055 19 V CA -0.513 61.774 62.300 -0.021 0.000 1.050 19 V CB 1.668 33.483 31.823 -0.014 0.000 0.984 19 V HN 0.424 nan 8.190 nan 0.000 0.482 20 N N 2.779 121.448 118.700 -0.052 0.000 2.443 20 N HA 0.424 5.164 4.740 -0.000 0.000 0.269 20 N C -1.058 174.383 175.510 -0.115 0.000 0.985 20 N CA -0.278 52.719 53.050 -0.087 0.000 0.921 20 N CB 1.820 40.257 38.487 -0.084 0.000 1.195 20 N HN 0.364 nan 8.380 nan 0.000 0.492 21 V N 5.230 125.062 119.914 -0.137 0.000 2.294 21 V HA 0.433 4.553 4.120 -0.000 0.000 0.272 21 V C 0.218 176.196 176.094 -0.194 0.000 1.027 21 V CA -0.571 61.645 62.300 -0.141 0.000 0.823 21 V CB 0.168 31.923 31.823 -0.113 0.000 1.030 21 V HN 0.499 nan 8.190 nan 0.000 0.457 22 I N 4.085 124.528 120.570 -0.212 0.000 2.321 22 I HA 0.552 4.722 4.170 -0.000 0.000 0.291 22 I C 0.992 177.029 176.117 -0.134 0.000 0.998 22 I CA -0.155 60.981 61.300 -0.273 0.000 1.227 22 I CB 1.511 39.213 38.000 -0.496 0.000 1.368 22 I HN 0.622 nan 8.210 nan 0.000 0.466 23 G N 6.739 115.514 108.800 -0.042 0.000 2.338 23 G HA2 0.605 4.565 3.960 -0.000 0.000 0.298 23 G HA3 0.605 4.565 3.960 -0.000 0.000 0.298 23 G C -0.877 174.238 174.900 0.359 0.000 1.140 23 G CA -0.291 44.906 45.100 0.162 0.000 0.860 23 G HN 0.248 nan 8.290 nan 0.000 0.470 24 L N 1.302 122.681 121.223 0.260 0.000 2.333 24 L HA 0.540 4.879 4.340 -0.000 0.000 0.269 24 L C 1.200 178.097 176.870 0.046 0.000 1.010 24 L CA -0.215 54.740 54.840 0.192 0.000 0.818 24 L CB 1.364 43.500 42.059 0.128 0.000 1.306 24 L HN 0.792 nan 8.230 nan 0.000 0.430 33 H N -0.419 118.754 119.070 0.172 0.000 2.512 33 H HA 0.137 4.693 4.556 -0.000 0.000 0.279 33 H C -0.399 175.042 175.328 0.188 0.000 0.999 33 H CA 1.591 57.733 56.048 0.156 0.000 1.283 33 H CB 0.340 30.183 29.762 0.136 0.000 1.421 33 H HN 0.377 nan 8.280 nan 0.000 0.554 34 H N 0.393 119.157 119.070 -0.509 0.000 3.287 34 H HA 0.318 4.874 4.556 -0.000 0.000 0.330 34 H C -1.343 173.843 175.328 -0.238 0.000 1.064 34 H CA -0.423 55.344 56.048 -0.470 0.000 1.544 34 H CB 1.274 30.619 29.762 -0.696 0.000 1.918 34 H HN 0.203 nan 8.280 nan 0.000 0.477 35 S N 3.699 119.131 115.700 -0.447 0.000 2.617 35 S HA 0.619 5.089 4.470 -0.000 0.000 0.283 35 S C -0.594 173.681 174.600 -0.542 0.000 1.189 35 S CA -0.512 57.441 58.200 -0.411 0.000 1.036 35 S CB 1.313 64.381 63.200 -0.220 0.000 1.014 35 S HN 0.673 nan 8.310 nan 0.000 0.522 36 E N 1.738 121.719 120.200 -0.365 0.000 2.317 36 E HA 0.322 4.672 4.350 -0.000 0.000 0.270 36 E C -1.470 175.034 176.600 -0.159 0.000 0.899 36 E CA -0.294 55.939 56.400 -0.280 0.000 0.814 36 E CB 1.059 30.595 29.700 -0.273 0.000 1.296 36 E HN 0.616 nan 8.360 nan 0.000 0.404 37 K N 2.052 122.384 120.400 -0.114 0.000 2.218 37 K HA 0.714 5.034 4.320 -0.000 0.000 0.276 37 K C -0.519 176.047 176.600 -0.057 0.000 1.022 37 K CA -0.235 56.008 56.287 -0.074 0.000 0.946 37 K CB 0.942 33.410 32.500 -0.053 0.000 1.000 37 K HN 0.399 nan 8.250 nan 0.000 0.468 38 L N 1.686 122.882 121.223 -0.044 0.000 2.386 38 L HA 0.480 4.820 4.340 -0.000 0.000 0.271 38 L C -0.629 176.229 176.870 -0.020 0.000 0.993 38 L CA -1.134 53.688 54.840 -0.031 0.000 0.819 38 L CB 1.645 nan 42.059 nan 0.000 1.294 38 L HN 0.581 nan 8.230 nan 0.000 0.414 39 D N 1.904 122.295 120.400 -0.015 0.000 2.217 39 D HA 0.604 5.244 4.640 -0.000 0.000 0.248 39 D C 0.625 176.922 176.300 -0.005 0.000 1.008 39 D CA 0.432 54.426 54.000 -0.010 0.000 0.914 39 D CB 1.738 42.532 40.800 -0.010 0.000 1.182 39 D HN 0.967 nan 8.370 nan 0.000 0.451 40 K N 0.318 120.716 120.400 -0.003 0.000 2.401 40 K HA 0.337 4.657 4.320 -0.000 0.000 0.267 40 K C 1.194 177.793 176.600 -0.001 0.000 1.140 40 K CA 0.617 56.904 56.287 -0.000 0.000 1.199 40 K CB -1.210 nan 32.500 nan 0.000 0.822 40 K HN 0.823 nan 8.250 nan 0.000 0.488 41 G N 1.325 110.127 108.800 0.003 0.000 2.194 41 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.236 41 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.236 41 G C 0.220 175.123 174.900 0.005 0.000 0.987 41 G CA 0.286 45.388 45.100 0.003 0.000 0.635 41 G HN 0.841 nan 8.290 nan 0.000 0.520 42 E N -0.222 119.979 120.200 0.003 0.000 2.373 42 E HA 0.512 4.862 4.350 -0.000 0.000 0.263 42 E C -0.206 176.398 176.600 0.007 0.000 1.073 42 E CA -0.185 56.215 56.400 0.000 0.000 0.894 42 E CB 1.791 31.487 29.700 -0.007 0.000 1.008 42 E HN 0.129 nan 8.360 nan 0.000 0.420 43 V N 3.493 123.409 119.914 0.003 0.000 2.588 43 V HA 0.304 4.424 4.120 -0.000 0.000 0.304 43 V C -0.934 175.157 176.094 -0.005 0.000 1.042 43 V CA -0.792 61.514 62.300 0.010 0.000 0.877 43 V CB 1.637 33.470 31.823 0.017 0.000 0.996 43 V HN 0.417 nan 8.190 nan 0.000 0.425 44 L N 6.234 127.453 121.223 -0.006 0.000 2.341 44 L HA 0.651 4.991 4.340 -0.000 0.000 0.278 44 L C -0.675 176.185 176.870 -0.017 0.000 1.005 44 L CA -0.161 54.667 54.840 -0.021 0.000 0.818 44 L CB 1.619 43.660 42.059 -0.029 0.000 1.259 44 L HN 0.458 nan 8.230 nan 0.000 0.418 45 I N 5.111 125.657 120.570 -0.040 0.000 2.337 45 I HA 0.503 4.673 4.170 -0.000 0.000 0.285 45 I C 0.106 176.192 176.117 -0.052 0.000 1.041 45 I CA -0.542 60.727 61.300 -0.052 0.000 1.199 45 I CB 0.683 38.582 38.000 -0.169 0.000 1.370 45 I HN 0.682 nan 8.210 nan 0.000 0.470 46 A N 6.541 129.352 122.820 -0.014 0.000 2.276 46 A HA 0.565 4.885 4.320 -0.000 0.000 0.316 46 A C -0.149 177.407 177.584 -0.048 0.000 1.229 46 A CA -0.504 51.495 52.037 -0.063 0.000 0.851 46 A CB 1.310 20.235 19.000 -0.124 0.000 1.165 46 A HN 0.757 nan 8.150 nan 0.000 0.513 47 Q N 1.495 121.266 119.800 -0.048 0.000 2.257 47 Q HA 0.559 4.899 4.340 -0.000 0.000 0.262 47 Q C -1.544 174.409 176.000 -0.079 0.000 0.997 47 Q CA -0.612 55.206 55.803 0.025 0.000 0.873 47 Q CB 1.012 29.798 28.738 0.080 0.000 1.312 47 Q HN 0.620 nan 8.270 nan 0.000 0.450 48 F N 1.728 121.726 119.950 0.081 0.000 2.445 48 F HA 0.141 4.668 4.527 -0.000 0.000 0.359 48 F C 1.124 176.961 175.800 0.061 0.000 1.101 48 F CA 0.104 58.141 58.000 0.062 0.000 1.177 48 F CB 1.088 40.112 39.000 0.040 0.000 1.110 48 F HN 0.483 nan 8.300 nan 0.000 0.522 49 T N -0.616 114.080 114.554 0.237 0.000 2.880 49 T HA 0.273 4.623 4.350 -0.000 0.000 0.279 49 T C 1.127 175.941 174.700 0.190 0.000 0.990 49 T CA -0.235 61.977 62.100 0.186 0.000 0.938 49 T CB 1.139 70.099 68.868 0.153 0.000 1.206 49 T HN 0.697 nan 8.240 nan 0.000 0.573 50 E N -0.167 120.132 120.200 0.165 0.000 2.072 50 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 50 E C 1.782 178.412 176.600 0.050 0.000 0.982 50 E CA 1.114 57.565 56.400 0.086 0.000 0.803 50 E CB -0.750 28.973 29.700 0.038 0.000 0.755 50 E HN 0.804 nan 8.360 nan 0.000 0.453 51 H N 0.591 119.661 119.070 -0.000 0.000 2.426 51 H HA 0.007 4.563 4.556 -0.000 0.000 0.298 51 H C 0.177 175.427 175.328 -0.129 0.000 1.107 51 H CA 1.651 57.660 56.048 -0.064 0.000 1.298 51 H CB -0.011 29.734 29.762 -0.028 0.000 1.377 51 H HN 0.058 nan 8.280 nan 0.000 0.519 52 T N -0.118 114.511 114.554 0.126 0.000 2.893 52 T HA 0.166 4.516 4.350 -0.000 0.000 0.324 52 T C 0.976 175.820 174.700 0.239 0.000 1.082 52 T CA -0.037 62.148 62.100 0.141 0.000 0.983 52 T CB 1.160 70.150 68.868 0.202 0.000 1.005 52 T HN 0.383 nan 8.240 nan 0.000 0.475 53 S N 2.443 118.232 115.700 0.149 0.000 2.388 53 S HA 0.400 4.869 4.470 -0.000 0.000 0.223 53 S C 0.984 175.721 174.600 0.228 0.000 1.034 53 S CA -0.043 58.235 58.200 0.131 0.000 0.963 53 S CB 0.190 63.417 63.200 0.045 0.000 0.827 53 S HN 0.753 nan 8.310 nan 0.000 0.481 54 A N 0.326 123.297 122.820 0.252 0.000 2.454 54 A HA 0.819 5.139 4.320 -0.000 0.000 0.302 54 A C -1.174 176.545 177.584 0.226 0.000 1.079 54 A CA -0.882 51.323 52.037 0.279 0.000 0.731 54 A CB 1.137 20.225 19.000 0.148 0.000 1.299 54 A HN 0.389 nan 8.150 nan 0.000 0.413 55 I N 0.958 121.637 120.570 0.183 0.000 2.447 55 I HA 0.560 4.729 4.170 -0.000 0.000 0.287 55 I C 0.378 176.506 176.117 0.019 0.000 1.023 55 I CA -0.440 60.881 61.300 0.034 0.000 1.083 55 I CB 1.989 39.931 38.000 -0.097 0.000 1.245 55 I HN 0.783 nan 8.210 nan 0.000 0.434 56 K N 5.322 125.703 120.400 -0.032 0.000 2.182 56 K HA 0.819 5.139 4.320 -0.000 0.000 0.262 56 K C -0.992 175.565 176.600 -0.072 0.000 0.957 56 K CA -0.504 55.757 56.287 -0.044 0.000 0.842 56 K CB 1.863 34.320 32.500 -0.071 0.000 1.099 56 K HN 0.390 nan 8.250 nan 0.000 0.438 57 V N 3.709 123.597 119.914 -0.044 0.000 2.378 57 V HA 0.496 4.616 4.120 -0.000 0.000 0.288 57 V C -0.131 175.944 176.094 -0.030 0.000 1.016 57 V CA -0.889 61.384 62.300 -0.045 0.000 0.840 57 V CB 1.184 32.989 31.823 -0.030 0.000 0.994 57 V HN 0.850 nan 8.190 nan 0.000 0.431 58 R N 3.222 123.699 120.500 -0.039 0.000 2.343 58 R HA 0.737 5.077 4.340 -0.000 0.000 0.320 58 R C 0.304 176.598 176.300 -0.010 0.000 0.956 58 R CA 0.054 56.145 56.100 -0.016 0.000 0.836 58 R CB 1.821 32.114 30.300 -0.012 0.000 1.151 58 R HN 1.065 nan 8.270 nan 0.000 0.450 59 G N 0.200 109.001 108.800 0.003 0.000 2.355 59 G HA2 0.062 4.022 3.960 -0.000 0.000 0.619 59 G HA3 0.062 4.022 3.960 -0.000 0.000 0.619 59 G C -1.327 173.581 174.900 0.013 0.000 1.337 59 G CA -0.575 44.529 45.100 0.006 0.000 0.993 59 G HN 0.572 nan 8.290 nan 0.000 0.599 60 K N -0.795 119.615 120.400 0.017 0.000 2.310 60 K HA 0.924 5.244 4.320 -0.000 0.000 0.290 60 K C 0.351 176.973 176.600 0.037 0.000 1.077 60 K CA 1.031 57.335 56.287 0.027 0.000 0.922 60 K CB 0.843 nan 32.500 nan 0.000 1.057 60 K HN 2.382 nan 8.250 nan 0.000 0.479 61 A N 1.932 124.783 122.820 0.052 0.000 2.556 61 A HA 0.702 5.022 4.320 -0.000 0.000 0.294 61 A C -1.751 175.912 177.584 0.132 0.000 1.091 61 A CA -0.697 51.385 52.037 0.074 0.000 0.704 61 A CB 1.135 20.159 19.000 0.039 0.000 1.300 61 A HN 0.970 nan 8.150 nan 0.000 0.406 62 Y N 1.398 121.700 120.300 0.004 0.000 2.331 62 Y HA 0.712 5.261 4.550 -0.000 0.000 0.338 62 Y C -0.771 175.136 175.900 0.011 0.000 0.976 62 Y CA -0.832 57.273 58.100 0.008 0.000 1.137 62 Y CB 0.872 39.337 38.460 0.009 0.000 1.172 62 Y HN 0.511 nan 8.280 nan 0.000 0.478 63 I N 6.357 126.704 120.570 -0.372 0.000 2.436 63 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 63 I C -0.940 174.945 176.117 -0.387 0.000 1.010 63 I CA -0.778 60.359 61.300 -0.271 0.000 1.098 63 I CB 1.893 39.813 38.000 -0.133 0.000 1.266 63 I HN 0.488 nan 8.210 nan 0.000 0.434 64 Q N 4.976 124.627 119.800 -0.248 0.000 2.307 64 Q HA 0.569 4.908 4.340 -0.000 0.000 0.262 64 Q C -0.486 175.438 176.000 -0.127 0.000 0.961 64 Q CA -0.720 54.970 55.803 -0.188 0.000 0.882 64 Q CB 2.526 31.206 28.738 -0.097 0.000 1.264 64 Q HN 0.763 nan 8.270 nan 0.000 0.446 65 T N -2.180 112.289 114.554 -0.142 0.000 2.864 65 T HA 0.351 4.701 4.350 -0.000 0.000 0.289 65 T C 0.687 175.251 174.700 -0.227 0.000 1.082 65 T CA -0.985 60.999 62.100 -0.193 0.000 1.009 65 T CB 1.584 70.351 68.868 -0.168 0.000 1.234 65 T HN 0.692 nan 8.240 nan 0.000 0.526 66 R N -0.348 119.943 120.500 -0.348 0.000 2.185 66 R HA -0.185 4.155 4.340 -0.000 0.000 0.247 66 R C 1.076 177.280 176.300 -0.160 0.000 1.159 66 R CA 1.721 57.637 56.100 -0.307 0.000 0.988 66 R CB -0.456 29.609 30.300 -0.392 0.000 0.871 66 R HN 0.687 nan 8.270 nan 0.000 0.458 67 H N -0.884 118.142 119.070 -0.074 0.000 2.524 67 H HA 0.321 4.877 4.556 -0.000 0.000 0.280 67 H C 0.905 176.204 175.328 -0.049 0.000 1.018 67 H CA 0.685 56.701 56.048 -0.054 0.000 1.165 67 H CB 0.294 30.030 29.762 -0.045 0.000 1.411 67 H HN 0.504 nan 8.280 nan 0.000 0.569 68 G N 0.120 108.935 108.800 0.025 0.000 2.466 68 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.316 68 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.316 68 G C -0.448 174.419 174.900 -0.054 0.000 1.270 68 G CA -0.432 44.666 45.100 -0.003 0.000 0.982 68 G HN 0.462 nan 8.290 nan 0.000 0.506 69 V N -1.253 118.621 119.914 -0.067 0.000 2.973 69 V HA 0.943 5.063 4.120 -0.000 0.000 0.314 69 V C 0.396 176.414 176.094 -0.125 0.000 1.066 69 V CA -0.172 62.021 62.300 -0.178 0.000 1.021 69 V CB 1.572 33.252 31.823 -0.237 0.000 1.076 69 V HN 1.865 nan 8.190 nan 0.000 0.462 70 I N 1.014 121.468 120.570 -0.194 0.000 2.882 70 I HA 0.517 4.687 4.170 -0.000 0.000 0.298 70 I C -1.154 174.912 176.117 -0.086 0.000 1.462 70 I CA -0.409 60.839 61.300 -0.086 0.000 1.000 70 I CB 2.196 40.168 38.000 -0.047 0.000 1.340 70 I HN 1.031 nan 8.210 nan 0.000 0.462 71 E N 4.095 124.302 120.200 0.011 0.000 2.158 71 E HA 0.495 4.845 4.350 -0.000 0.000 0.271 71 E C -1.181 175.442 176.600 0.039 0.000 0.911 71 E CA -0.639 55.800 56.400 0.065 0.000 0.767 71 E CB 1.442 31.214 29.700 0.120 0.000 1.120 71 E HN 0.549 nan 8.360 nan 0.000 0.405 72 S N 3.259 118.981 115.700 0.036 0.000 2.499 72 S HA 0.401 4.870 4.470 -0.000 0.000 0.279 72 S C -0.064 174.555 174.600 0.032 0.000 1.219 72 S CA -0.747 57.468 58.200 0.026 0.000 1.062 72 S CB 1.717 64.926 63.200 0.015 0.000 0.978 72 S HN 0.585 nan 8.310 nan 0.000 0.489 73 E N 0.000 120.216 120.200 0.027 0.000 2.725 73 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 73 E CA 0.000 56.416 56.400 0.026 0.000 0.976 73 E CB 0.000 29.715 29.700 0.026 0.000 0.812 73 E HN 0.000 nan 8.360 nan 0.000 0.440