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 2f44_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLQLWSKFDV GDWLESIHLG EHRDRFEDHE IEGAHLPALT KEDFVELGVT DATA SEQUENCE RVGHRENIER ALRQL 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 0.000 175.807 176.300 -0.821 0.000 1.140 1 M CA 0.000 55.202 55.300 -0.163 0.000 0.988 1 M CB 0.000 32.497 32.600 -0.172 0.000 1.302 2 L N 2.280 122.703 121.223 -1.334 0.000 2.017 2 L HA -0.267 4.075 4.340 0.003 0.000 0.234 2 L C 2.483 178.789 176.870 -0.940 0.000 1.097 2 L CA 2.772 56.560 54.840 -1.754 0.000 0.816 2 L CB -1.025 40.376 42.059 -1.095 0.000 0.914 2 L HN 0.885 nan 8.230 nan 0.000 0.444 3 Q N -0.860 118.625 119.800 -0.525 0.000 2.376 3 Q HA -0.180 4.162 4.340 0.003 0.000 0.211 3 Q C 1.968 177.850 176.000 -0.198 0.000 0.986 3 Q CA 1.518 57.143 55.803 -0.296 0.000 0.886 3 Q CB -0.262 28.352 28.738 -0.206 0.000 0.927 3 Q HN 0.603 nan 8.270 nan 0.000 0.457 4 L N -1.058 120.055 121.223 -0.183 0.000 2.640 4 L HA 0.138 4.480 4.340 0.003 0.000 0.230 4 L C 0.065 177.035 176.870 0.167 0.000 1.123 4 L CA -0.536 54.299 54.840 -0.008 0.000 0.900 4 L CB 0.061 42.136 42.059 0.026 0.000 1.146 4 L HN 0.130 nan 8.230 nan 0.000 0.484 5 W N 1.914 123.172 121.300 -0.069 0.000 2.253 5 W HA 0.198 4.859 4.660 0.002 0.000 0.322 5 W C 1.180 177.672 176.519 -0.045 0.000 1.342 5 W CA -1.197 56.119 57.345 -0.049 0.000 1.218 5 W CB 0.236 29.651 29.460 -0.075 0.000 1.205 5 W HN 0.022 nan 8.180 nan 0.000 0.551 6 S N 2.486 118.306 115.700 0.199 0.000 2.652 6 S HA 0.256 4.728 4.470 0.003 0.000 0.267 6 S C 1.249 175.873 174.600 0.039 0.000 1.201 6 S CA -0.396 57.860 58.200 0.092 0.000 0.996 6 S CB 1.068 64.347 63.200 0.133 0.000 1.054 6 S HN 0.519 nan 8.310 nan 0.000 0.561 7 K N -0.457 119.866 120.400 -0.128 0.000 2.211 7 K HA -0.048 4.274 4.320 0.003 0.000 0.203 7 K C 1.370 177.860 176.600 -0.182 0.000 1.050 7 K CA 1.328 57.508 56.287 -0.179 0.000 0.945 7 K CB -0.655 31.644 32.500 -0.334 0.000 0.732 7 K HN 0.502 nan 8.250 nan 0.000 0.451 8 F N 2.683 122.670 119.950 0.062 0.000 2.259 8 F HA -0.048 4.482 4.527 0.005 0.000 0.298 8 F C 1.845 177.627 175.800 -0.030 0.000 1.088 8 F CA 0.894 58.909 58.000 0.024 0.000 1.358 8 F CB -0.382 38.624 39.000 0.010 0.000 1.040 8 F HN 0.023 nan 8.300 nan 0.000 0.505 9 D N 0.225 120.674 120.400 0.083 0.000 2.097 9 D HA -0.120 4.522 4.640 0.003 0.000 0.197 9 D C 2.576 178.739 176.300 -0.229 0.000 0.984 9 D CA 1.258 55.151 54.000 -0.179 0.000 0.826 9 D CB -0.712 39.877 40.800 -0.351 0.000 0.973 9 D HN 0.106 nan 8.370 nan 0.000 0.460 10 V N 1.482 121.391 119.914 -0.007 0.000 2.380 10 V HA -0.215 3.908 4.120 0.003 0.000 0.251 10 V C 2.582 178.776 176.094 0.166 0.000 1.063 10 V CA 2.118 64.532 62.300 0.190 0.000 1.055 10 V CB -1.071 30.948 31.823 0.328 0.000 0.657 10 V HN 0.252 nan 8.190 nan 0.000 0.455 11 G N -0.431 108.429 108.800 0.100 0.000 2.418 11 G HA2 -0.235 3.727 3.960 0.003 0.000 0.217 11 G HA3 -0.235 3.727 3.960 0.003 0.000 0.217 11 G C 1.248 176.151 174.900 0.006 0.000 1.158 11 G CA 0.969 46.107 45.100 0.064 0.000 0.771 11 G HN 0.511 nan 8.290 nan 0.000 0.545 12 D N -0.322 120.071 120.400 -0.011 0.000 2.144 12 D HA -0.103 4.539 4.640 0.003 0.000 0.199 12 D C 1.890 178.140 176.300 -0.084 0.000 0.984 12 D CA 0.662 54.625 54.000 -0.061 0.000 0.834 12 D CB -0.326 40.420 40.800 -0.090 0.000 0.955 12 D HN 0.517 nan 8.370 nan 0.000 0.465 13 W N 1.717 122.833 121.300 -0.308 0.000 2.358 13 W HA -0.076 4.585 4.660 0.001 0.000 0.303 13 W C 1.972 178.383 176.519 -0.180 0.000 1.208 13 W CA 0.909 58.076 57.345 -0.297 0.000 1.274 13 W CB -0.494 28.715 29.460 -0.417 0.000 1.138 13 W HN -0.104 nan 8.180 nan 0.000 0.515 14 L N 0.401 121.473 121.223 -0.253 0.000 2.083 14 L HA -0.213 4.129 4.340 0.003 0.000 0.209 14 L C 2.532 179.167 176.870 -0.393 0.000 1.083 14 L CA 1.763 56.330 54.840 -0.455 0.000 0.752 14 L CB -0.816 41.050 42.059 -0.321 0.000 0.899 14 L HN 0.022 nan 8.230 nan 0.000 0.433 15 E N -0.195 119.849 120.200 -0.260 0.000 2.077 15 E HA -0.206 4.146 4.350 0.003 0.000 0.193 15 E C 2.284 178.698 176.600 -0.310 0.000 0.989 15 E CA 1.595 57.864 56.400 -0.217 0.000 0.800 15 E CB -0.106 29.514 29.700 -0.133 0.000 0.746 15 E HN 0.533 nan 8.360 nan 0.000 0.452 16 S N 1.341 116.842 115.700 -0.332 0.000 2.469 16 S HA -0.121 4.351 4.470 0.003 0.000 0.238 16 S C 1.867 176.125 174.600 -0.570 0.000 0.998 16 S CA 0.941 58.920 58.200 -0.369 0.000 0.957 16 S CB -0.627 62.435 63.200 -0.230 0.000 0.764 16 S HN 0.430 nan 8.310 nan 0.000 0.514 17 I N -2.716 117.472 120.570 -0.638 0.000 3.914 17 I HA 0.474 4.646 4.170 0.003 0.000 0.333 17 I C -0.209 175.617 176.117 -0.486 0.000 1.449 17 I CA -0.762 60.170 61.300 -0.613 0.000 1.135 17 I CB -1.135 36.474 38.000 -0.652 0.000 1.073 17 I HN 0.154 nan 8.210 nan 0.000 0.401 18 H N 0.802 119.723 119.070 -0.249 0.000 2.826 18 H HA -0.095 4.463 4.556 0.003 0.000 0.306 18 H C 0.004 175.174 175.328 -0.263 0.000 1.235 18 H CA 0.452 56.372 56.048 -0.213 0.000 1.150 18 H CB -1.828 27.835 29.762 -0.166 0.000 1.409 18 H HN 0.482 nan 8.280 nan 0.000 0.420 19 L N -0.851 120.237 121.223 -0.225 0.000 3.347 19 L HA 0.262 4.604 4.340 0.003 0.000 0.306 19 L C 2.064 178.820 176.870 -0.190 0.000 1.301 19 L CA 0.408 55.108 54.840 -0.232 0.000 0.985 19 L CB 0.776 42.684 42.059 -0.251 0.000 1.400 19 L HN 0.460 nan 8.230 nan 0.000 0.601 20 G N 0.578 109.277 108.800 -0.168 0.000 2.501 20 G HA2 -0.247 3.715 3.960 0.003 0.000 0.220 20 G HA3 -0.247 3.715 3.960 0.003 0.000 0.220 20 G C 1.303 176.134 174.900 -0.115 0.000 1.114 20 G CA 0.929 45.952 45.100 -0.129 0.000 0.757 20 G HN 0.704 nan 8.290 nan 0.000 0.559 21 E N -0.166 119.927 120.200 -0.177 0.000 2.265 21 E HA -0.186 4.166 4.350 0.003 0.000 0.196 21 E C 1.427 177.882 176.600 -0.242 0.000 0.996 21 E CA 0.970 57.236 56.400 -0.224 0.000 0.832 21 E CB -0.411 29.099 29.700 -0.316 0.000 0.756 21 E HN 0.509 nan 8.360 nan 0.000 0.491 22 H N 0.870 119.912 119.070 -0.047 0.000 2.575 22 H HA 0.135 4.694 4.556 0.005 0.000 0.267 22 H C 2.076 177.400 175.328 -0.008 0.000 0.966 22 H CA 0.917 56.964 56.048 -0.002 0.000 1.165 22 H CB 0.197 29.904 29.762 -0.090 0.000 1.433 22 H HN 0.356 nan 8.280 nan 0.000 0.544 23 R N 0.902 121.422 120.500 0.033 0.000 2.096 23 R HA -0.095 4.247 4.340 0.003 0.000 0.235 23 R C 0.985 177.389 176.300 0.172 0.000 1.127 23 R CA 1.583 57.720 56.100 0.060 0.000 0.968 23 R CB -0.099 30.213 30.300 0.020 0.000 0.861 23 R HN 0.044 nan 8.270 nan 0.000 0.440 24 D N 0.900 121.391 120.400 0.153 0.000 2.097 24 D HA -0.174 4.468 4.640 0.003 0.000 0.195 24 D C 2.027 178.454 176.300 0.212 0.000 0.989 24 D CA 1.310 55.406 54.000 0.160 0.000 0.827 24 D CB -0.240 40.631 40.800 0.118 0.000 0.966 24 D HN 0.311 nan 8.370 nan 0.000 0.456 25 R N -0.431 120.227 120.500 0.262 0.000 2.075 25 R HA -0.113 4.229 4.340 0.003 0.000 0.232 25 R C 2.335 178.829 176.300 0.325 0.000 1.126 25 R CA 0.839 57.110 56.100 0.286 0.000 0.963 25 R CB -0.265 30.200 30.300 0.274 0.000 0.858 25 R HN 0.032 nan 8.270 nan 0.000 0.435 26 F N 1.009 121.036 119.950 0.128 0.000 2.134 26 F HA -0.154 4.376 4.527 0.005 0.000 0.299 26 F C 2.383 178.253 175.800 0.117 0.000 1.097 26 F CA 1.771 59.842 58.000 0.119 0.000 1.264 26 F CB -0.443 38.640 39.000 0.139 0.000 1.001 26 F HN 0.197 nan 8.300 nan 0.000 0.479 27 E N 0.073 120.444 120.200 0.284 0.000 2.072 27 E HA -0.205 4.147 4.350 0.003 0.000 0.191 27 E C 1.705 178.362 176.600 0.096 0.000 0.985 27 E CA 1.500 57.975 56.400 0.125 0.000 0.801 27 E CB -0.053 29.710 29.700 0.106 0.000 0.750 27 E HN 0.244 nan 8.360 nan 0.000 0.452 28 D N -0.395 120.092 120.400 0.145 0.000 2.178 28 D HA -0.134 4.508 4.640 0.003 0.000 0.201 28 D C 1.255 177.580 176.300 0.041 0.000 0.980 28 D CA 1.048 55.106 54.000 0.096 0.000 0.842 28 D CB -0.212 40.663 40.800 0.126 0.000 0.948 28 D HN 0.335 nan 8.370 nan 0.000 0.472 29 H N 0.635 119.704 119.070 -0.003 0.000 2.539 29 H HA 0.082 4.640 4.556 0.003 0.000 0.267 29 H C 0.049 175.354 175.328 -0.039 0.000 0.982 29 H CA 0.257 56.275 56.048 -0.049 0.000 1.146 29 H CB 0.217 29.907 29.762 -0.119 0.000 1.382 29 H HN -0.055 nan 8.280 nan 0.000 0.577 30 E N -0.206 120.039 120.200 0.075 0.000 2.513 30 E HA -0.183 4.169 4.350 0.003 0.000 0.257 30 E C -0.613 176.076 176.600 0.147 0.000 1.098 30 E CA 0.270 56.705 56.400 0.058 0.000 0.752 30 E CB -1.797 27.924 29.700 0.036 0.000 1.324 30 E HN 0.397 nan 8.360 nan 0.000 0.403 31 I N 1.983 122.656 120.570 0.172 0.000 2.533 31 I HA 0.019 4.191 4.170 0.003 0.000 0.284 31 I C 1.421 177.685 176.117 0.246 0.000 1.109 31 I CA 0.651 62.121 61.300 0.284 0.000 1.412 31 I CB 0.160 38.290 38.000 0.216 0.000 1.396 31 I HN 0.079 nan 8.210 nan 0.000 0.543 32 E N 4.363 124.662 120.200 0.165 0.000 2.299 32 E HA 0.499 4.851 4.350 0.003 0.000 0.260 32 E C 0.894 177.479 176.600 -0.024 0.000 0.944 32 E CA -0.823 55.559 56.400 -0.031 0.000 0.815 32 E CB 0.897 30.467 29.700 -0.216 0.000 1.252 32 E HN 0.514 nan 8.360 nan 0.000 0.418 33 G N 1.058 109.889 108.800 0.052 0.000 2.574 33 G HA2 -0.383 3.579 3.960 0.003 0.000 0.220 33 G HA3 -0.383 3.579 3.960 0.003 0.000 0.220 33 G C 1.450 176.248 174.900 -0.169 0.000 1.173 33 G CA 1.511 46.594 45.100 -0.028 0.000 0.772 33 G HN 0.616 nan 8.290 nan 0.000 0.585 34 A N -0.112 122.578 122.820 -0.217 0.000 2.131 34 A HA -0.048 4.274 4.320 0.003 0.000 0.220 34 A C 1.996 179.531 177.584 -0.081 0.000 1.158 34 A CA 1.850 53.772 52.037 -0.190 0.000 0.665 34 A CB -0.608 18.270 19.000 -0.203 0.000 0.795 34 A HN 0.686 nan 8.150 nan 0.000 0.460 35 H N -0.966 118.080 119.070 -0.039 0.000 2.415 35 H HA 0.139 4.698 4.556 0.006 0.000 0.297 35 H C 1.877 177.180 175.328 -0.041 0.000 1.048 35 H CA 0.578 56.600 56.048 -0.043 0.000 1.365 35 H CB -0.037 29.702 29.762 -0.038 0.000 1.421 35 H HN 0.359 nan 8.280 nan 0.000 0.533 36 L N 0.803 122.100 121.223 0.123 0.000 1.991 36 L HA -0.203 4.139 4.340 0.003 0.000 0.221 36 L C -0.483 176.446 176.870 0.098 0.000 1.079 36 L CA 1.603 56.518 54.840 0.126 0.000 0.778 36 L CB -1.492 40.620 42.059 0.088 0.000 0.893 36 L HN 0.274 nan 8.230 nan 0.000 0.437 37 P HA -0.137 nan 4.420 nan 0.000 0.223 37 P C 0.859 178.182 177.300 0.038 0.000 1.144 37 P CA 1.546 64.666 63.100 0.033 0.000 0.783 37 P CB 0.033 31.719 31.700 -0.022 0.000 0.771 38 A N -1.605 121.224 122.820 0.016 0.000 2.303 38 A HA 0.149 4.471 4.320 0.003 0.000 0.217 38 A C 0.807 178.356 177.584 -0.059 0.000 1.205 38 A CA -0.150 51.881 52.037 -0.010 0.000 0.875 38 A CB -0.635 18.356 19.000 -0.015 0.000 0.910 38 A HN 0.073 nan 8.150 nan 0.000 0.501 39 L N 2.156 123.310 121.223 -0.115 0.000 2.499 39 L HA 0.142 4.484 4.340 0.003 0.000 0.273 39 L C 1.146 177.890 176.870 -0.209 0.000 1.195 39 L CA -0.054 54.579 54.840 -0.344 0.000 0.882 39 L CB 0.580 42.154 42.059 -0.808 0.000 1.133 39 L HN 0.454 nan 8.230 nan 0.000 0.483 40 T N -0.851 113.585 114.554 -0.196 0.000 2.897 40 T HA 0.181 4.533 4.350 0.003 0.000 0.278 40 T C 0.924 175.689 174.700 0.108 0.000 0.981 40 T CA -0.840 61.255 62.100 -0.009 0.000 0.973 40 T CB 1.517 70.370 68.868 -0.026 0.000 1.092 40 T HN 0.654 nan 8.240 nan 0.000 0.543 41 K N 0.105 120.615 120.400 0.184 0.000 2.152 41 K HA -0.174 4.148 4.320 0.003 0.000 0.206 41 K C 1.754 178.444 176.600 0.150 0.000 1.048 41 K CA 1.662 58.089 56.287 0.233 0.000 0.933 41 K CB -0.171 32.406 32.500 0.127 0.000 0.721 41 K HN 0.636 nan 8.250 nan 0.000 0.447 42 E N 0.978 121.209 120.200 0.052 0.000 2.107 42 E HA -0.125 4.227 4.350 0.003 0.000 0.191 42 E C 1.640 178.211 176.600 -0.049 0.000 0.982 42 E CA 1.302 57.706 56.400 0.007 0.000 0.809 42 E CB -0.052 29.641 29.700 -0.013 0.000 0.756 42 E HN 0.363 nan 8.360 nan 0.000 0.459 43 D N -0.088 120.230 120.400 -0.137 0.000 2.117 43 D HA -0.137 4.505 4.640 0.003 0.000 0.197 43 D C 1.630 177.749 176.300 -0.303 0.000 0.987 43 D CA 0.864 54.697 54.000 -0.277 0.000 0.829 43 D CB -0.268 40.273 40.800 -0.432 0.000 0.961 43 D HN 0.165 nan 8.370 nan 0.000 0.460 44 F N 1.036 120.925 119.950 -0.102 0.000 2.171 44 F HA -0.149 4.376 4.527 -0.003 0.000 0.300 44 F C 2.537 178.286 175.800 -0.085 0.000 1.090 44 F CA 0.421 58.367 58.000 -0.090 0.000 1.293 44 F CB -0.852 38.140 39.000 -0.013 0.000 1.013 44 F HN -0.169 nan 8.300 nan 0.000 0.486 45 V N -0.052 119.930 119.914 0.114 0.000 2.295 45 V HA -0.305 3.817 4.120 0.003 0.000 0.246 45 V C 2.320 178.414 176.094 0.001 0.000 1.049 45 V CA 2.200 64.535 62.300 0.059 0.000 1.024 45 V CB -0.686 31.162 31.823 0.042 0.000 0.648 45 V HN 0.344 nan 8.190 nan 0.000 0.447 46 E N -0.016 120.149 120.200 -0.059 0.000 2.265 46 E HA -0.164 4.188 4.350 0.003 0.000 0.196 46 E C 1.883 178.343 176.600 -0.233 0.000 0.996 46 E CA 0.947 57.283 56.400 -0.107 0.000 0.832 46 E CB -0.106 29.526 29.700 -0.113 0.000 0.756 46 E HN 0.612 nan 8.360 nan 0.000 0.491 47 L N -0.846 120.212 121.223 -0.275 0.000 2.591 47 L HA 0.247 4.589 4.340 0.003 0.000 0.228 47 L C 1.467 178.318 176.870 -0.031 0.000 1.133 47 L CA 0.435 55.050 54.840 -0.374 0.000 0.880 47 L CB 0.259 41.945 42.059 -0.621 0.000 1.033 47 L HN 0.452 nan 8.230 nan 0.000 0.450 48 G N -0.214 108.612 108.800 0.045 0.000 2.176 48 G HA2 -0.240 3.722 3.960 0.003 0.000 0.232 48 G HA3 -0.240 3.722 3.960 0.003 0.000 0.232 48 G C 0.300 175.329 174.900 0.214 0.000 0.986 48 G CA -0.022 45.182 45.100 0.173 0.000 0.643 48 G HN 0.079 nan 8.290 nan 0.000 0.522 49 V N 2.997 122.957 119.914 0.077 0.000 2.153 49 V HA 0.379 4.501 4.120 0.003 0.000 0.250 49 V C 1.647 177.784 176.094 0.072 0.000 1.334 49 V CA 1.063 63.343 62.300 -0.033 0.000 1.249 49 V CB -0.018 31.756 31.823 -0.083 0.000 1.371 49 V HN 0.647 nan 8.190 nan 0.000 0.498 50 T N 0.414 115.030 114.554 0.105 0.000 3.107 50 T HA 0.199 4.551 4.350 0.003 0.000 0.249 50 T C 0.724 175.436 174.700 0.020 0.000 1.096 50 T CA -0.122 62.016 62.100 0.062 0.000 1.012 50 T CB 0.003 68.910 68.868 0.064 0.000 0.977 50 T HN 0.484 nan 8.240 nan 0.000 0.527 51 R N 0.860 121.359 120.500 -0.002 0.000 2.229 51 R HA 0.484 4.826 4.340 0.003 0.000 0.332 51 R C 0.916 177.176 176.300 -0.067 0.000 0.989 51 R CA -0.436 55.609 56.100 -0.092 0.000 0.842 51 R CB 1.508 31.630 30.300 -0.296 0.000 1.119 51 R HN -0.026 nan 8.270 nan 0.000 0.456 52 V N 2.878 122.761 119.914 -0.052 0.000 2.370 52 V HA -0.283 3.839 4.120 0.003 0.000 0.252 52 V C 2.275 178.348 176.094 -0.034 0.000 1.068 52 V CA 2.489 64.766 62.300 -0.038 0.000 1.061 52 V CB -0.607 31.200 31.823 -0.027 0.000 0.656 52 V HN 1.096 nan 8.190 nan 0.000 0.455 53 G N -1.536 107.240 108.800 -0.041 0.000 2.418 53 G HA2 -0.256 3.706 3.960 0.003 0.000 0.217 53 G HA3 -0.256 3.706 3.960 0.003 0.000 0.217 53 G C 1.350 176.310 174.900 0.100 0.000 1.158 53 G CA 1.043 46.148 45.100 0.007 0.000 0.771 53 G HN 0.652 nan 8.290 nan 0.000 0.545 54 H N -0.233 118.815 119.070 -0.036 0.000 2.395 54 H HA 0.089 4.646 4.556 0.003 0.000 0.299 54 H C 2.939 178.181 175.328 -0.144 0.000 1.070 54 H CA 0.387 56.405 56.048 -0.049 0.000 1.356 54 H CB 0.207 29.989 29.762 0.034 0.000 1.401 54 H HN 0.203 nan 8.280 nan 0.000 0.524 55 R N 0.691 121.150 120.500 -0.068 0.000 2.092 55 R HA -0.103 4.239 4.340 0.003 0.000 0.231 55 R C 1.919 178.080 176.300 -0.231 0.000 1.119 55 R CA 0.857 56.772 56.100 -0.309 0.000 0.970 55 R CB 0.072 30.188 30.300 -0.307 0.000 0.864 55 R HN 0.403 nan 8.270 nan 0.000 0.440 56 E N 0.486 120.626 120.200 -0.099 0.000 2.150 56 E HA -0.109 4.243 4.350 0.003 0.000 0.193 56 E C 1.550 178.130 176.600 -0.034 0.000 0.985 56 E CA 0.802 57.169 56.400 -0.053 0.000 0.814 56 E CB -0.221 29.468 29.700 -0.019 0.000 0.752 56 E HN 0.286 nan 8.360 nan 0.000 0.466 57 N N 0.791 119.472 118.700 -0.032 0.000 2.188 57 N HA -0.043 4.699 4.740 0.003 0.000 0.184 57 N C 2.068 177.548 175.510 -0.049 0.000 1.018 57 N CA 0.589 53.617 53.050 -0.036 0.000 0.858 57 N CB -0.173 38.281 38.487 -0.055 0.000 0.989 57 N HN 0.211 nan 8.380 nan 0.000 0.426 58 I N 0.904 121.424 120.570 -0.082 0.000 2.179 58 I HA -0.238 3.934 4.170 0.003 0.000 0.242 58 I C 2.382 178.581 176.117 0.137 0.000 1.088 58 I CA 1.097 62.400 61.300 0.005 0.000 1.357 58 I CB -0.185 37.770 38.000 -0.074 0.000 1.051 58 I HN 0.063 nan 8.210 nan 0.000 0.409 59 E N 1.457 121.669 120.200 0.020 0.000 2.058 59 E HA -0.279 4.073 4.350 0.003 0.000 0.194 59 E C 2.224 178.882 176.600 0.097 0.000 0.997 59 E CA 1.621 58.062 56.400 0.069 0.000 0.801 59 E CB -0.236 29.469 29.700 0.008 0.000 0.746 59 E HN 0.239 nan 8.360 nan 0.000 0.450 60 R N -0.353 120.188 120.500 0.068 0.000 2.096 60 R HA -0.076 4.266 4.340 0.003 0.000 0.235 60 R C 2.159 178.531 176.300 0.120 0.000 1.127 60 R CA 1.446 57.590 56.100 0.073 0.000 0.968 60 R CB -0.408 29.919 30.300 0.045 0.000 0.861 60 R HN 0.227 nan 8.270 nan 0.000 0.440 61 A N 0.913 123.837 122.820 0.172 0.000 1.969 61 A HA -0.079 4.243 4.320 0.003 0.000 0.218 61 A C 2.146 179.955 177.584 0.375 0.000 1.169 61 A CA 0.985 53.200 52.037 0.298 0.000 0.635 61 A CB -0.394 18.817 19.000 0.353 0.000 0.810 61 A HN 0.362 nan 8.150 nan 0.000 0.445 62 L N -1.214 120.201 121.223 0.320 0.000 2.093 62 L HA -0.131 4.211 4.340 0.003 0.000 0.208 62 L C 2.818 179.737 176.870 0.081 0.000 1.085 62 L CA 1.060 56.000 54.840 0.166 0.000 0.755 62 L CB -0.372 41.777 42.059 0.149 0.000 0.904 62 L HN 0.361 nan 8.230 nan 0.000 0.435 63 R N -0.449 120.106 120.500 0.092 0.000 2.115 63 R HA -0.122 4.220 4.340 0.003 0.000 0.226 63 R C 2.202 178.534 176.300 0.053 0.000 1.100 63 R CA 0.834 56.967 56.100 0.055 0.000 0.980 63 R CB -0.160 30.172 30.300 0.053 0.000 0.875 63 R HN 0.481 nan 8.270 nan 0.000 0.445 64 Q N 0.387 120.236 119.800 0.082 0.000 2.181 64 Q HA -0.076 4.266 4.340 0.003 0.000 0.205 64 Q C 0.711 176.746 176.000 0.059 0.000 0.980 64 Q CA 0.958 56.808 55.803 0.078 0.000 0.862 64 Q CB -0.007 28.798 28.738 0.112 0.000 0.905 64 Q HN 0.284 nan 8.270 nan 0.000 0.429 65 L N 0.000 121.251 121.223 0.046 0.000 0.000 65 L HA 0.000 4.342 4.340 0.003 0.000 0.000 65 L CA 0.000 54.834 54.840 -0.009 0.000 0.000 65 L CB 0.000 42.026 42.059 -0.056 0.000 0.000 65 L HN 0.000 nan 8.230 nan 0.000 0.000