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 2zxx_1_A DATA FIRST_RESID 88 DATA SEQUENCE KENPSSQYWK EVAEQRRKAL YEALKENEKL HKEIEQKDSE IARLRKENKD DATA SEQUENCE LAEVAEHVQY XAEVIERLSN 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 88 K HA 0.000 nan 4.320 nan 0.000 0.000 88 K C 0.000 176.640 176.600 0.066 0.000 0.000 88 K CA 0.000 56.221 56.287 -0.110 0.000 0.000 88 K CB 0.000 32.436 32.500 -0.107 0.000 0.000 89 E N 0.227 120.564 120.200 0.228 0.000 3.811 89 E HA -0.290 4.063 4.350 0.005 0.000 0.301 89 E C -0.524 176.153 176.600 0.128 0.000 0.657 89 E CA 1.650 58.172 56.400 0.204 0.000 1.066 89 E CB -1.706 28.076 29.700 0.137 0.000 1.589 89 E HN 0.572 nan 8.360 nan 0.000 0.431 90 N N 0.759 119.517 118.700 0.097 0.000 2.423 90 N HA 0.010 4.754 4.740 0.005 0.000 0.275 90 N C -1.784 173.781 175.510 0.091 0.000 1.283 90 N CA -0.827 52.266 53.050 0.071 0.000 0.932 90 N CB 0.728 39.242 38.487 0.046 0.000 1.185 90 N HN -0.092 nan 8.380 nan 0.000 0.483 91 P HA -0.262 nan 4.420 nan 0.000 0.217 91 P C 1.320 178.669 177.300 0.080 0.000 1.151 91 P CA 1.183 64.332 63.100 0.081 0.000 0.849 91 P CB 0.104 31.835 31.700 0.053 0.000 0.787 92 S N -1.273 114.464 115.700 0.062 0.000 2.383 92 S HA -0.093 4.380 4.470 0.005 0.000 0.227 92 S C 1.299 175.936 174.600 0.063 0.000 1.026 92 S CA 0.684 58.916 58.200 0.053 0.000 0.981 92 S CB -1.350 61.872 63.200 0.037 0.000 0.818 92 S HN 0.182 nan 8.310 nan 0.000 0.472 93 S N 1.544 117.289 115.700 0.075 0.000 2.546 93 S HA 0.026 4.499 4.470 0.005 0.000 0.290 93 S C 0.562 175.233 174.600 0.118 0.000 1.262 93 S CA -0.330 57.921 58.200 0.085 0.000 1.083 93 S CB 0.119 63.368 63.200 0.081 0.000 0.859 93 S HN 0.581 nan 8.310 nan 0.000 0.495 94 Q N 3.762 123.616 119.800 0.090 0.000 2.247 94 Q HA 0.007 4.350 4.340 0.005 0.000 0.234 94 Q C 0.315 176.357 176.000 0.070 0.000 0.899 94 Q CA -0.055 55.796 55.803 0.079 0.000 0.951 94 Q CB -0.105 28.659 28.738 0.043 0.000 1.057 94 Q HN 0.988 nan 8.270 nan 0.000 0.444 95 Y N -0.815 119.450 120.300 -0.058 0.000 2.184 95 Y HA -0.194 4.357 4.550 0.002 0.000 0.290 95 Y C 1.233 176.988 175.900 -0.240 0.000 1.129 95 Y CA 1.498 59.475 58.100 -0.204 0.000 1.144 95 Y CB -0.027 38.220 38.460 -0.355 0.000 0.995 95 Y HN 0.161 nan 8.280 nan 0.000 0.513 96 W N 1.071 122.373 121.300 0.002 0.000 2.467 96 W HA -0.032 4.629 4.660 0.002 0.000 0.275 96 W C 2.516 178.966 176.519 -0.114 0.000 1.239 96 W CA 1.196 58.481 57.345 -0.100 0.000 1.266 96 W CB -0.150 29.339 29.460 0.049 0.000 1.112 96 W HN 0.018 nan 8.180 nan 0.000 0.576 97 K N 1.307 121.781 120.400 0.123 0.000 2.009 97 K HA -0.235 4.088 4.320 0.005 0.000 0.210 97 K C 1.632 178.215 176.600 -0.028 0.000 1.049 97 K CA 2.095 58.412 56.287 0.051 0.000 0.929 97 K CB -0.328 32.198 32.500 0.043 0.000 0.714 97 K HN 0.095 nan 8.250 nan 0.000 0.440 98 E N 0.090 120.226 120.200 -0.107 0.000 2.023 98 E HA -0.196 4.157 4.350 0.005 0.000 0.196 98 E C 2.049 178.537 176.600 -0.188 0.000 1.003 98 E CA 1.809 58.117 56.400 -0.155 0.000 0.809 98 E CB -0.120 29.462 29.700 -0.198 0.000 0.755 98 E HN 0.137 nan 8.360 nan 0.000 0.449 99 V N 1.352 121.068 119.914 -0.330 0.000 2.255 99 V HA -0.330 3.793 4.120 0.005 0.000 0.247 99 V C 2.341 178.393 176.094 -0.070 0.000 1.051 99 V CA 1.991 64.135 62.300 -0.260 0.000 1.018 99 V CB -0.876 30.723 31.823 -0.373 0.000 0.641 99 V HN 0.380 nan 8.190 nan 0.000 0.445 100 A N -0.276 122.547 122.820 0.005 0.000 1.948 100 A HA -0.303 4.020 4.320 0.005 0.000 0.220 100 A C 2.188 179.778 177.584 0.010 0.000 1.177 100 A CA 2.291 54.354 52.037 0.042 0.000 0.636 100 A CB -0.520 18.522 19.000 0.070 0.000 0.815 100 A HN 0.612 nan 8.150 nan 0.000 0.449 101 E N -0.123 120.067 120.200 -0.015 0.000 2.072 101 E HA -0.181 4.172 4.350 0.005 0.000 0.191 101 E C 2.109 178.696 176.600 -0.021 0.000 0.985 101 E CA 1.664 58.052 56.400 -0.021 0.000 0.801 101 E CB -0.336 29.344 29.700 -0.032 0.000 0.750 101 E HN 0.707 nan 8.360 nan 0.000 0.452 102 Q N 0.013 119.793 119.800 -0.034 0.000 2.014 102 Q HA -0.200 4.144 4.340 0.005 0.000 0.207 102 Q C 2.359 178.357 176.000 -0.003 0.000 0.993 102 Q CA 2.203 57.991 55.803 -0.026 0.000 0.850 102 Q CB -0.216 28.496 28.738 -0.044 0.000 0.916 102 Q HN 0.210 nan 8.270 nan 0.000 0.417 103 R N 0.284 120.787 120.500 0.004 0.000 2.083 103 R HA -0.157 4.186 4.340 0.005 0.000 0.237 103 R C 2.350 178.672 176.300 0.036 0.000 1.137 103 R CA 1.321 57.436 56.100 0.024 0.000 0.951 103 R CB -0.560 29.762 30.300 0.036 0.000 0.851 103 R HN 0.269 nan 8.270 nan 0.000 0.434 104 R N 1.636 122.156 120.500 0.034 0.000 2.115 104 R HA -0.188 4.155 4.340 0.005 0.000 0.239 104 R C 2.183 178.525 176.300 0.070 0.000 1.133 104 R CA 1.944 58.072 56.100 0.048 0.000 0.935 104 R CB -0.141 30.174 30.300 0.025 0.000 0.853 104 R HN 0.163 nan 8.270 nan 0.000 0.433 105 K N -0.358 120.064 120.400 0.037 0.000 2.059 105 K HA -0.217 4.106 4.320 0.005 0.000 0.212 105 K C 2.112 178.765 176.600 0.088 0.000 1.050 105 K CA 1.789 58.103 56.287 0.046 0.000 0.927 105 K CB -0.280 32.224 32.500 0.007 0.000 0.714 105 K HN 0.308 nan 8.250 nan 0.000 0.447 106 A N 1.375 124.231 122.820 0.060 0.000 1.865 106 A HA -0.202 4.121 4.320 0.005 0.000 0.217 106 A C 2.120 179.748 177.584 0.073 0.000 1.191 106 A CA 1.434 53.505 52.037 0.057 0.000 0.623 106 A CB -0.708 18.315 19.000 0.037 0.000 0.826 106 A HN 0.257 nan 8.150 nan 0.000 0.444 107 L N -1.747 119.522 121.223 0.078 0.000 2.013 107 L HA -0.212 4.131 4.340 0.005 0.000 0.212 107 L C 2.341 179.269 176.870 0.096 0.000 1.073 107 L CA 2.457 57.342 54.840 0.076 0.000 0.753 107 L CB -0.892 41.212 42.059 0.075 0.000 0.890 107 L HN 0.532 nan 8.230 nan 0.000 0.432 108 Y N -0.056 120.248 120.300 0.008 0.000 2.207 108 Y HA -0.298 4.256 4.550 0.007 0.000 0.287 108 Y C 2.476 178.381 175.900 0.009 0.000 1.156 108 Y CA 2.063 60.167 58.100 0.008 0.000 1.182 108 Y CB 0.049 38.512 38.460 0.005 0.000 0.979 108 Y HN 0.290 nan 8.280 nan 0.000 0.521 109 E N -0.125 120.151 120.200 0.127 0.000 2.028 109 E HA -0.089 4.264 4.350 0.005 0.000 0.190 109 E C 2.393 178.987 176.600 -0.009 0.000 0.984 109 E CA 1.221 57.653 56.400 0.054 0.000 0.800 109 E CB -0.865 28.881 29.700 0.077 0.000 0.758 109 E HN 0.439 nan 8.360 nan 0.000 0.448 110 A N 0.603 123.426 122.820 0.005 0.000 2.042 110 A HA -0.200 4.123 4.320 0.005 0.000 0.222 110 A C 2.229 179.794 177.584 -0.032 0.000 1.167 110 A CA 1.346 53.378 52.037 -0.008 0.000 0.649 110 A CB -0.612 18.393 19.000 0.007 0.000 0.809 110 A HN 0.241 nan 8.150 nan 0.000 0.457 111 L N -1.824 119.358 121.223 -0.069 0.000 2.084 111 L HA -0.092 4.252 4.340 0.005 0.000 0.202 111 L C 2.477 179.273 176.870 -0.123 0.000 1.074 111 L CA 1.470 56.255 54.840 -0.092 0.000 0.757 111 L CB -0.530 41.459 42.059 -0.117 0.000 0.918 111 L HN 0.367 nan 8.230 nan 0.000 0.444 112 K N 0.574 120.845 120.400 -0.215 0.000 2.030 112 K HA -0.296 4.028 4.320 0.005 0.000 0.222 112 K C 2.058 178.610 176.600 -0.081 0.000 1.056 112 K CA 2.010 58.190 56.287 -0.178 0.000 0.957 112 K CB -0.145 32.246 32.500 -0.180 0.000 0.727 112 K HN 0.134 nan 8.250 nan 0.000 0.452 113 E N 0.132 120.297 120.200 -0.058 0.000 2.065 113 E HA -0.284 4.070 4.350 0.005 0.000 0.201 113 E C 1.951 178.534 176.600 -0.027 0.000 1.016 113 E CA 1.476 57.855 56.400 -0.035 0.000 0.818 113 E CB -0.451 29.232 29.700 -0.028 0.000 0.749 113 E HN 0.461 nan 8.360 nan 0.000 0.453 114 N N 0.833 119.524 118.700 -0.015 0.000 2.244 114 N HA -0.189 4.554 4.740 0.005 0.000 0.183 114 N C 1.808 177.394 175.510 0.128 0.000 1.016 114 N CA 0.978 54.042 53.050 0.024 0.000 0.866 114 N CB 0.019 38.536 38.487 0.051 0.000 0.980 114 N HN 0.260 nan 8.380 nan 0.000 0.430 115 E N 0.865 121.110 120.200 0.074 0.000 2.047 115 E HA -0.206 4.147 4.350 0.005 0.000 0.191 115 E C 2.001 178.651 176.600 0.083 0.000 0.987 115 E CA 0.975 57.426 56.400 0.086 0.000 0.799 115 E CB -0.012 29.688 29.700 0.001 0.000 0.752 115 E HN 0.307 nan 8.360 nan 0.000 0.449 116 K N 0.626 121.042 120.400 0.026 0.000 2.009 116 K HA -0.171 4.152 4.320 0.005 0.000 0.210 116 K C 2.226 178.830 176.600 0.006 0.000 1.049 116 K CA 1.491 57.784 56.287 0.011 0.000 0.929 116 K CB -0.249 32.246 32.500 -0.009 0.000 0.714 116 K HN 0.128 nan 8.250 nan 0.000 0.440 117 L N -0.053 121.151 121.223 -0.030 0.000 2.187 117 L HA -0.212 4.131 4.340 0.005 0.000 0.213 117 L C 2.231 179.041 176.870 -0.101 0.000 1.100 117 L CA 1.490 56.277 54.840 -0.088 0.000 0.765 117 L CB -0.461 41.506 42.059 -0.153 0.000 0.904 117 L HN 0.373 nan 8.230 nan 0.000 0.437 118 H N -0.392 118.668 119.070 -0.017 0.000 2.372 118 H HA -0.045 4.514 4.556 0.005 0.000 0.301 118 H C 2.127 177.447 175.328 -0.012 0.000 1.065 118 H CA 0.853 56.892 56.048 -0.014 0.000 1.364 118 H CB 0.321 30.073 29.762 -0.017 0.000 1.406 118 H HN 0.092 nan 8.280 nan 0.000 0.521 119 K N 0.871 121.341 120.400 0.116 0.000 2.147 119 K HA -0.135 4.189 4.320 0.005 0.000 0.205 119 K C 1.763 178.383 176.600 0.034 0.000 1.049 119 K CA 1.079 57.400 56.287 0.058 0.000 0.936 119 K CB -0.107 32.414 32.500 0.034 0.000 0.722 119 K HN 0.543 nan 8.250 nan 0.000 0.446 120 E N 0.879 121.091 120.200 0.020 0.000 2.072 120 E HA -0.053 4.300 4.350 0.005 0.000 0.191 120 E C 2.067 178.669 176.600 0.004 0.000 0.985 120 E CA 0.617 57.019 56.400 0.004 0.000 0.801 120 E CB -0.085 29.609 29.700 -0.010 0.000 0.750 120 E HN 0.237 nan 8.360 nan 0.000 0.452 121 I N 1.174 121.746 120.570 0.004 0.000 2.567 121 I HA -0.220 3.954 4.170 0.005 0.000 0.257 121 I C 2.468 178.601 176.117 0.026 0.000 1.184 121 I CA 0.981 62.287 61.300 0.009 0.000 1.451 121 I CB -0.297 37.705 38.000 0.004 0.000 1.089 121 I HN 0.201 nan 8.210 nan 0.000 0.441 122 E N 1.163 121.384 120.200 0.036 0.000 2.051 122 E HA -0.228 4.125 4.350 0.005 0.000 0.189 122 E C 2.149 178.760 176.600 0.018 0.000 0.979 122 E CA 0.975 57.393 56.400 0.031 0.000 0.803 122 E CB 0.097 29.816 29.700 0.032 0.000 0.761 122 E HN 0.484 nan 8.360 nan 0.000 0.451 123 Q N 0.439 120.248 119.800 0.014 0.000 2.020 123 Q HA -0.176 4.167 4.340 0.005 0.000 0.202 123 Q C 2.182 178.186 176.000 0.007 0.000 0.982 123 Q CA 1.615 57.423 55.803 0.009 0.000 0.838 123 Q CB -0.073 28.669 28.738 0.007 0.000 0.899 123 Q HN -0.006 nan 8.270 nan 0.000 0.423 124 K N 0.613 121.017 120.400 0.006 0.000 2.160 124 K HA -0.183 4.140 4.320 0.005 0.000 0.206 124 K C 1.386 177.989 176.600 0.005 0.000 1.047 124 K CA 1.535 57.824 56.287 0.003 0.000 0.930 124 K CB -0.038 32.462 32.500 0.000 0.000 0.720 124 K HN 0.177 nan 8.250 nan 0.000 0.450 125 D N -1.302 119.103 120.400 0.008 0.000 2.162 125 D HA -0.055 4.589 4.640 0.005 0.000 0.205 125 D C 1.870 178.174 176.300 0.007 0.000 0.964 125 D CA 1.366 55.371 54.000 0.009 0.000 0.847 125 D CB -0.115 40.692 40.800 0.013 0.000 0.988 125 D HN 0.211 nan 8.370 nan 0.000 0.480 126 S N 0.387 116.091 115.700 0.007 0.000 2.383 126 S HA -0.166 4.308 4.470 0.005 0.000 0.227 126 S C 1.922 176.525 174.600 0.005 0.000 1.026 126 S CA 1.121 59.325 58.200 0.006 0.000 0.981 126 S CB -0.222 62.981 63.200 0.006 0.000 0.818 126 S HN 0.050 nan 8.310 nan 0.000 0.472 127 E N 1.909 122.112 120.200 0.004 0.000 2.118 127 E HA -0.065 4.288 4.350 0.005 0.000 0.195 127 E C 1.736 178.338 176.600 0.003 0.000 0.992 127 E CA 1.458 57.860 56.400 0.004 0.000 0.804 127 E CB -0.627 29.075 29.700 0.003 0.000 0.741 127 E HN 0.706 nan 8.360 nan 0.000 0.458 128 I N 0.122 120.694 120.570 0.004 0.000 2.315 128 I HA -0.208 3.965 4.170 0.005 0.000 0.248 128 I C 2.351 178.471 176.117 0.004 0.000 1.117 128 I CA 0.785 62.087 61.300 0.004 0.000 1.404 128 I CB -0.485 37.517 38.000 0.004 0.000 1.071 128 I HN 0.197 nan 8.210 nan 0.000 0.419 129 A N 1.106 123.929 122.820 0.004 0.000 1.892 129 A HA -0.253 4.070 4.320 0.005 0.000 0.218 129 A C 2.410 179.996 177.584 0.004 0.000 1.188 129 A CA 1.686 53.725 52.037 0.004 0.000 0.631 129 A CB -0.641 18.362 19.000 0.004 0.000 0.822 129 A HN 0.293 nan 8.150 nan 0.000 0.447 130 R N -1.294 119.208 120.500 0.003 0.000 2.109 130 R HA -0.143 4.200 4.340 0.005 0.000 0.227 130 R C 2.014 178.316 176.300 0.004 0.000 1.132 130 R CA 1.618 57.720 56.100 0.003 0.000 0.907 130 R CB -0.756 29.546 30.300 0.003 0.000 0.825 130 R HN 0.403 nan 8.270 nan 0.000 0.432 131 L N 1.261 122.486 121.223 0.004 0.000 2.103 131 L HA -0.250 4.094 4.340 0.005 0.000 0.215 131 L C 2.387 179.259 176.870 0.005 0.000 1.080 131 L CA 1.688 56.531 54.840 0.004 0.000 0.764 131 L CB -0.815 41.246 42.059 0.004 0.000 0.890 131 L HN 0.224 nan 8.230 nan 0.000 0.435 132 R N -1.029 119.474 120.500 0.004 0.000 2.090 132 R HA -0.117 4.226 4.340 0.005 0.000 0.228 132 R C 2.234 178.537 176.300 0.005 0.000 1.110 132 R CA 0.701 56.804 56.100 0.005 0.000 0.973 132 R CB -0.154 30.149 30.300 0.004 0.000 0.869 132 R HN 0.361 nan 8.270 nan 0.000 0.440 133 K N 1.221 121.624 120.400 0.004 0.000 1.967 133 K HA -0.166 4.157 4.320 0.005 0.000 0.212 133 K C 1.840 178.442 176.600 0.004 0.000 1.044 133 K CA 1.107 57.396 56.287 0.004 0.000 0.942 133 K CB -0.217 32.285 32.500 0.003 0.000 0.726 133 K HN 0.076 nan 8.250 nan 0.000 0.440 134 E N 0.696 120.898 120.200 0.004 0.000 2.257 134 E HA -0.343 4.010 4.350 0.005 0.000 0.229 134 E C 1.799 178.403 176.600 0.005 0.000 1.089 134 E CA 2.400 58.803 56.400 0.004 0.000 0.947 134 E CB -0.346 29.356 29.700 0.004 0.000 0.808 134 E HN 0.342 nan 8.360 nan 0.000 0.471 135 N N 0.268 118.971 118.700 0.006 0.000 2.106 135 N HA -0.156 4.588 4.740 0.005 0.000 0.188 135 N C 1.901 177.416 175.510 0.008 0.000 1.029 135 N CA 1.645 54.699 53.050 0.008 0.000 0.848 135 N CB -0.054 38.437 38.487 0.008 0.000 1.007 135 N HN 0.022 nan 8.380 nan 0.000 0.423 136 K N 0.046 120.450 120.400 0.007 0.000 2.147 136 K HA -0.131 4.192 4.320 0.005 0.000 0.205 136 K C 0.517 177.121 176.600 0.007 0.000 1.049 136 K CA 1.552 57.843 56.287 0.007 0.000 0.936 136 K CB -0.056 32.447 32.500 0.006 0.000 0.722 136 K HN 0.256 nan 8.250 nan 0.000 0.446 137 D N 0.636 121.039 120.400 0.005 0.000 2.309 137 D HA -0.117 4.526 4.640 0.005 0.000 0.212 137 D C 1.225 177.528 176.300 0.005 0.000 0.968 137 D CA 0.811 54.814 54.000 0.004 0.000 0.882 137 D CB 0.119 40.920 40.800 0.003 0.000 0.918 137 D HN 0.254 nan 8.370 nan 0.000 0.503 138 L N -0.267 120.960 121.223 0.008 0.000 2.667 138 L HA 0.303 4.646 4.340 0.005 0.000 0.232 138 L C 2.076 178.956 176.870 0.017 0.000 1.138 138 L CA -0.168 54.679 54.840 0.012 0.000 0.921 138 L CB 0.068 42.135 42.059 0.013 0.000 1.180 138 L HN -0.060 nan 8.230 nan 0.000 0.487 139 A N 0.708 123.537 122.820 0.015 0.000 1.883 139 A HA -0.230 4.093 4.320 0.005 0.000 0.217 139 A C 2.113 179.712 177.584 0.025 0.000 1.186 139 A CA 1.691 53.739 52.037 0.019 0.000 0.624 139 A CB -0.270 18.739 19.000 0.014 0.000 0.822 139 A HN 0.466 nan 8.150 nan 0.000 0.444 140 E N -0.473 119.739 120.200 0.020 0.000 2.068 140 E HA -0.251 4.102 4.350 0.005 0.000 0.207 140 E C 2.074 178.699 176.600 0.042 0.000 1.032 140 E CA 1.844 58.258 56.400 0.022 0.000 0.839 140 E CB -0.826 28.879 29.700 0.007 0.000 0.758 140 E HN 0.606 nan 8.360 nan 0.000 0.457 141 V N 0.956 120.893 119.914 0.038 0.000 2.469 141 V HA -0.213 3.910 4.120 0.005 0.000 0.251 141 V C 2.227 178.382 176.094 0.101 0.000 1.064 141 V CA 2.163 64.501 62.300 0.064 0.000 1.066 141 V CB -0.473 31.370 31.823 0.035 0.000 0.667 141 V HN 0.294 nan 8.190 nan 0.000 0.461 142 A N -0.410 122.450 122.820 0.068 0.000 1.933 142 A HA -0.242 4.081 4.320 0.005 0.000 0.218 142 A C 2.045 179.672 177.584 0.072 0.000 1.175 142 A CA 2.011 54.085 52.037 0.062 0.000 0.628 142 A CB -0.639 18.384 19.000 0.039 0.000 0.814 142 A HN 0.712 nan 8.150 nan 0.000 0.444 143 E N -1.347 118.899 120.200 0.076 0.000 2.031 143 E HA -0.232 4.122 4.350 0.005 0.000 0.193 143 E C 1.892 178.569 176.600 0.127 0.000 0.994 143 E CA 1.358 57.807 56.400 0.082 0.000 0.800 143 E CB -0.302 29.435 29.700 0.061 0.000 0.752 143 E HN 0.798 nan 8.360 nan 0.000 0.447 144 H N -0.062 119.039 119.070 0.051 0.000 2.400 144 H HA -0.181 4.378 4.556 0.005 0.000 0.295 144 H C 1.735 177.142 175.328 0.130 0.000 1.118 144 H CA 1.881 57.983 56.048 0.089 0.000 1.256 144 H CB -0.231 29.562 29.762 0.053 0.000 1.365 144 H HN 0.025 nan 8.280 nan 0.000 0.502 145 V N 0.120 120.071 119.914 0.062 0.000 2.343 145 V HA -0.274 3.849 4.120 0.005 0.000 0.247 145 V C 2.400 178.476 176.094 -0.030 0.000 1.051 145 V CA 2.206 64.502 62.300 -0.006 0.000 1.036 145 V CB -0.569 31.275 31.823 0.035 0.000 0.654 145 V HN 0.479 nan 8.190 nan 0.000 0.451 146 Q N -1.258 118.549 119.800 0.012 0.000 2.016 146 Q HA -0.106 4.237 4.340 0.005 0.000 0.200 146 Q C 1.272 177.273 176.000 0.002 0.000 0.978 146 Q CA 1.418 57.226 55.803 0.009 0.000 0.833 146 Q CB -0.282 28.475 28.738 0.032 0.000 0.895 146 Q HN 0.726 nan 8.270 nan 0.000 0.427 150 E N 0.290 120.403 120.200 -0.145 0.000 2.055 150 E HA -0.267 4.086 4.350 0.005 0.000 0.209 150 E C 2.060 178.541 176.600 -0.198 0.000 1.036 150 E CA 2.768 59.079 56.400 -0.150 0.000 0.849 150 E CB -0.247 29.361 29.700 -0.153 0.000 0.767 150 E HN 0.867 nan 8.360 nan 0.000 0.461 151 V N 0.764 120.477 119.914 -0.334 0.000 2.332 151 V HA -0.254 3.869 4.120 0.005 0.000 0.248 151 V C 2.138 178.123 176.094 -0.182 0.000 1.055 151 V CA 2.009 64.126 62.300 -0.304 0.000 1.038 151 V CB -0.485 31.063 31.823 -0.458 0.000 0.651 151 V HN 0.310 nan 8.190 nan 0.000 0.450 152 I N -0.026 120.446 120.570 -0.163 0.000 2.335 152 I HA -0.151 4.022 4.170 0.005 0.000 0.251 152 I C 2.680 178.749 176.117 -0.081 0.000 1.129 152 I CA 1.648 62.887 61.300 -0.103 0.000 1.402 152 I CB -0.596 37.353 38.000 -0.085 0.000 1.069 152 I HN 0.322 nan 8.210 nan 0.000 0.424 153 E N 0.945 121.093 120.200 -0.086 0.000 2.268 153 E HA -0.128 4.226 4.350 0.005 0.000 0.195 153 E C 2.195 178.760 176.600 -0.058 0.000 0.995 153 E CA 0.780 57.142 56.400 -0.064 0.000 0.836 153 E CB -0.094 29.570 29.700 -0.060 0.000 0.763 153 E HN 0.467 nan 8.360 nan 0.000 0.491 154 R N -0.319 120.138 120.500 -0.071 0.000 2.153 154 R HA 0.029 4.372 4.340 0.005 0.000 0.218 154 R C 1.485 177.757 176.300 -0.045 0.000 1.072 154 R CA 0.239 56.304 56.100 -0.057 0.000 0.990 154 R CB 0.020 30.281 30.300 -0.065 0.000 0.889 154 R HN 0.086 nan 8.270 nan 0.000 0.452 155 L N 0.844 122.038 121.223 -0.050 0.000 2.700 155 L HA 0.012 4.355 4.340 0.005 0.000 0.240 155 L C 0.062 176.914 176.870 -0.029 0.000 1.162 155 L CA 1.279 56.096 54.840 -0.038 0.000 0.874 155 L CB -0.442 41.593 42.059 -0.039 0.000 1.001 155 L HN -0.067 nan 8.230 nan 0.000 0.447 156 S N -0.505 115.177 115.700 -0.029 0.000 2.440 156 S HA 0.175 4.648 4.470 0.005 0.000 0.142 156 S C 0.354 174.941 174.600 -0.021 0.000 1.578 156 S CA -0.788 57.399 58.200 -0.023 0.000 1.260 156 S CB 0.626 63.813 63.200 -0.022 0.000 1.407 156 S HN 0.391 nan 8.310 nan 0.000 0.392 157 N N 0.000 118.689 118.700 -0.019 0.000 1.763 157 N HA 0.000 4.743 4.740 0.005 0.000 0.220 157 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 157 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 157 N HN 0.000 nan 8.380 nan 0.000 0.667