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 3hug_1_Q DATA FIRST_RESID 101 DATA SEQUENCE QSTPDEVNAA LDRLLIADAL AQLSAEHRAV IQRSYYRGWS TAQIATDLGI DATA SEQUENCE AEGTVKSRLH YAVRALRLTL QELGVTR 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 101 Q HA 0.000 nan 4.340 nan 0.000 0.000 101 Q C 0.000 176.000 176.000 0.001 0.000 0.000 101 Q CA 0.000 55.803 55.803 0.000 0.000 0.000 101 Q CB 0.000 28.738 28.738 0.000 0.000 0.000 102 S N 2.506 118.206 115.700 0.000 0.000 2.531 102 S HA 0.217 4.687 4.470 -0.000 0.000 0.279 102 S C 0.272 174.872 174.600 0.001 0.000 1.305 102 S CA 0.441 58.642 58.200 0.001 0.000 1.058 102 S CB 0.938 64.139 63.200 0.001 0.000 0.899 102 S HN 0.390 nan 8.310 nan 0.000 0.493 103 T N 2.683 117.237 114.554 0.001 0.000 2.855 103 T HA 0.133 4.483 4.350 -0.000 0.000 0.314 103 T C -1.987 172.714 174.700 0.001 0.000 1.077 103 T CA -1.235 60.866 62.100 0.001 0.000 1.095 103 T CB -0.017 68.852 68.868 0.001 0.000 0.987 103 T HN 0.244 nan 8.240 nan 0.000 0.546 104 P HA -0.030 nan 4.420 nan 0.000 0.220 104 P C 0.960 178.261 177.300 0.001 0.000 1.148 104 P CA 0.784 63.884 63.100 0.000 0.000 0.803 104 P CB 0.052 31.752 31.700 0.000 0.000 0.782 105 D N -0.543 119.857 120.400 0.001 0.000 2.123 105 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 105 D C 1.886 178.188 176.300 0.002 0.000 0.976 105 D CA 1.019 55.020 54.000 0.001 0.000 0.831 105 D CB -0.378 40.423 40.800 0.002 0.000 0.974 105 D HN 0.263 nan 8.370 nan 0.000 0.469 106 E N 0.011 120.212 120.200 0.002 0.000 2.085 106 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 106 E C 2.236 178.837 176.600 0.002 0.000 0.994 106 E CA 0.805 57.207 56.400 0.002 0.000 0.801 106 E CB 0.103 29.804 29.700 0.002 0.000 0.743 106 E HN 0.096 nan 8.360 nan 0.000 0.453 107 V N 2.099 122.014 119.914 0.001 0.000 2.307 107 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 107 V C 1.773 177.868 176.094 0.000 0.000 1.045 107 V CA 1.773 64.073 62.300 0.001 0.000 1.024 107 V CB -0.561 31.262 31.823 0.000 0.000 0.651 107 V HN 0.260 nan 8.190 nan 0.000 0.449 108 N N 0.834 119.534 118.700 0.000 0.000 2.188 108 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 108 N C 1.888 177.399 175.510 0.001 0.000 1.018 108 N CA 1.628 54.678 53.050 0.000 0.000 0.858 108 N CB -0.596 37.890 38.487 -0.000 0.000 0.989 108 N HN 0.495 nan 8.380 nan 0.000 0.426 109 A N 1.105 123.926 122.820 0.002 0.000 1.877 109 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 109 A C 2.376 179.963 177.584 0.004 0.000 1.186 109 A CA 2.035 54.075 52.037 0.004 0.000 0.620 109 A CB -0.950 18.053 19.000 0.005 0.000 0.822 109 A HN 0.313 nan 8.150 nan 0.000 0.443 110 A N -0.522 122.300 122.820 0.003 0.000 1.933 110 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 110 A C 2.197 179.781 177.584 0.001 0.000 1.175 110 A CA 1.426 53.465 52.037 0.002 0.000 0.628 110 A CB -0.590 18.411 19.000 0.002 0.000 0.814 110 A HN 0.517 nan 8.150 nan 0.000 0.444 111 L N -0.504 120.719 121.223 0.000 0.000 2.012 111 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 111 L C 2.031 178.901 176.870 -0.001 0.000 1.073 111 L CA 2.273 57.112 54.840 -0.001 0.000 0.748 111 L CB -0.594 41.465 42.059 -0.001 0.000 0.891 111 L HN 0.354 nan 8.230 nan 0.000 0.431 112 D N -0.260 120.140 120.400 -0.000 0.000 2.092 112 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 112 D C 2.280 178.581 176.300 0.001 0.000 0.994 112 D CA 1.249 55.249 54.000 -0.001 0.000 0.828 112 D CB -0.113 40.687 40.800 0.000 0.000 0.963 112 D HN 0.266 nan 8.370 nan 0.000 0.450 113 R N 0.107 120.609 120.500 0.004 0.000 2.091 113 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 113 R C 2.285 178.585 176.300 0.000 0.000 1.136 113 R CA 0.502 56.605 56.100 0.006 0.000 0.959 113 R CB -0.516 29.789 30.300 0.008 0.000 0.856 113 R HN 0.227 nan 8.270 nan 0.000 0.437 114 L N 1.304 122.526 121.223 -0.002 0.000 1.989 114 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 114 L C 2.094 178.961 176.870 -0.005 0.000 1.071 114 L CA 1.842 56.679 54.840 -0.005 0.000 0.749 114 L CB -0.656 41.400 42.059 -0.004 0.000 0.890 114 L HN 0.253 nan 8.230 nan 0.000 0.431 115 L N -0.658 120.563 121.223 -0.004 0.000 2.141 115 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 115 L C 2.576 179.443 176.870 -0.006 0.000 1.094 115 L CA 0.882 55.719 54.840 -0.005 0.000 0.763 115 L CB -0.301 41.755 42.059 -0.005 0.000 0.908 115 L HN 0.229 nan 8.230 nan 0.000 0.437 116 I N -0.139 120.429 120.570 -0.004 0.000 2.315 116 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 116 I C 2.783 178.898 176.117 -0.004 0.000 1.117 116 I CA 1.055 62.353 61.300 -0.003 0.000 1.404 116 I CB -0.433 37.568 38.000 0.003 0.000 1.071 116 I HN 0.186 nan 8.210 nan 0.000 0.419 117 A N 0.462 123.278 122.820 -0.008 0.000 1.873 117 A HA -0.276 4.044 4.320 -0.000 0.000 0.215 117 A C 2.040 179.615 177.584 -0.016 0.000 1.186 117 A CA 2.151 54.178 52.037 -0.018 0.000 0.616 117 A CB -0.685 18.301 19.000 -0.022 0.000 0.823 117 A HN 0.392 nan 8.150 nan 0.000 0.442 118 D N 0.040 120.434 120.400 -0.011 0.000 2.106 118 D HA -0.134 4.506 4.640 -0.000 0.000 0.191 118 D C 2.126 178.423 176.300 -0.005 0.000 0.997 118 D CA 1.943 55.938 54.000 -0.009 0.000 0.834 118 D CB -0.356 40.440 40.800 -0.007 0.000 0.956 118 D HN 0.332 nan 8.370 nan 0.000 0.448 119 A N 0.251 123.068 122.820 -0.004 0.000 1.903 119 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 119 A C 2.588 180.176 177.584 0.005 0.000 1.191 119 A CA 1.628 53.665 52.037 0.000 0.000 0.638 119 A CB -1.002 17.995 19.000 -0.004 0.000 0.823 119 A HN 0.407 nan 8.150 nan 0.000 0.451 120 L N -1.126 120.098 121.223 0.002 0.000 2.201 120 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 120 L C 2.987 179.859 176.870 0.003 0.000 1.105 120 L CA 0.788 55.632 54.840 0.007 0.000 0.775 120 L CB -0.406 41.652 42.059 -0.003 0.000 0.913 120 L HN 0.453 nan 8.230 nan 0.000 0.440 121 A N -0.643 122.173 122.820 -0.006 0.000 2.015 121 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 121 A C 2.144 179.728 177.584 0.000 0.000 1.163 121 A CA 1.121 53.153 52.037 -0.008 0.000 0.646 121 A CB -0.262 18.730 19.000 -0.013 0.000 0.806 121 A HN 0.471 nan 8.150 nan 0.000 0.448 122 Q N -0.925 118.879 119.800 0.006 0.000 2.432 122 Q HA 0.116 4.456 4.340 -0.000 0.000 0.205 122 Q C -0.271 175.742 176.000 0.022 0.000 0.945 122 Q CA -0.307 55.502 55.803 0.010 0.000 0.924 122 Q CB -0.073 28.671 28.738 0.009 0.000 1.016 122 Q HN 0.408 nan 8.270 nan 0.000 0.503 123 L N 1.263 122.508 121.223 0.036 0.000 2.473 123 L HA 0.006 4.346 4.340 -0.000 0.000 0.268 123 L C 0.756 177.646 176.870 0.032 0.000 1.215 123 L CA 0.395 55.278 54.840 0.072 0.000 0.823 123 L CB 0.713 42.831 42.059 0.098 0.000 1.099 123 L HN 0.102 nan 8.230 nan 0.000 0.483 124 S N 1.204 116.901 115.700 -0.005 0.000 2.600 124 S HA 0.337 4.807 4.470 -0.000 0.000 0.265 124 S C 1.190 175.770 174.600 -0.033 0.000 1.325 124 S CA -0.148 58.002 58.200 -0.084 0.000 1.002 124 S CB 0.631 63.677 63.200 -0.256 0.000 0.921 124 S HN 0.733 nan 8.310 nan 0.000 0.554 125 A N 0.783 123.582 122.820 -0.036 0.000 1.933 125 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 125 A C 2.121 179.713 177.584 0.013 0.000 1.175 125 A CA 1.574 53.607 52.037 -0.007 0.000 0.628 125 A CB -0.958 18.035 19.000 -0.011 0.000 0.814 125 A HN 0.948 nan 8.150 nan 0.000 0.444 126 E N -1.192 119.002 120.200 -0.010 0.000 2.106 126 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 126 E C 1.844 178.531 176.600 0.145 0.000 0.984 126 E CA 1.115 57.538 56.400 0.038 0.000 0.806 126 E CB -0.271 29.430 29.700 0.001 0.000 0.750 126 E HN 0.852 nan 8.360 nan 0.000 0.458 127 H N 0.017 119.109 119.070 0.037 0.000 2.326 127 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 127 H C 2.374 177.724 175.328 0.038 0.000 1.081 127 H CA 0.814 56.889 56.048 0.044 0.000 1.334 127 H CB 0.118 29.904 29.762 0.040 0.000 1.385 127 H HN -0.045 nan 8.280 nan 0.000 0.504 128 R N 0.944 121.539 120.500 0.158 0.000 2.127 128 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 128 R C 2.395 178.737 176.300 0.070 0.000 1.134 128 R CA 1.047 57.200 56.100 0.089 0.000 0.975 128 R CB -0.154 30.174 30.300 0.048 0.000 0.865 128 R HN 0.282 nan 8.270 nan 0.000 0.447 129 A N 0.331 123.191 122.820 0.068 0.000 1.902 129 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 129 A C 2.196 179.811 177.584 0.051 0.000 1.181 129 A CA 1.736 53.800 52.037 0.045 0.000 0.623 129 A CB -0.560 18.470 19.000 0.050 0.000 0.818 129 A HN 0.314 nan 8.150 nan 0.000 0.443 130 V N -1.860 118.105 119.914 0.086 0.000 2.453 130 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 130 V C 2.245 178.383 176.094 0.073 0.000 1.048 130 V CA 1.497 63.848 62.300 0.086 0.000 1.049 130 V CB -0.949 30.936 31.823 0.103 0.000 0.672 130 V HN 0.479 nan 8.190 nan 0.000 0.457 131 I N 0.635 121.254 120.570 0.081 0.000 2.179 131 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 131 I C 2.904 179.123 176.117 0.169 0.000 1.088 131 I CA 2.354 63.715 61.300 0.101 0.000 1.357 131 I CB -0.456 37.601 38.000 0.095 0.000 1.051 131 I HN 0.430 nan 8.210 nan 0.000 0.409 132 Q N 1.262 121.154 119.800 0.154 0.000 2.112 132 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 132 Q C 2.331 178.333 176.000 0.003 0.000 0.987 132 Q CA 1.900 57.801 55.803 0.163 0.000 0.858 132 Q CB -0.031 28.710 28.738 0.005 0.000 0.905 132 Q HN 0.354 nan 8.270 nan 0.000 0.420 133 R N -0.259 120.165 120.500 -0.128 0.000 2.093 133 R HA -0.052 4.288 4.340 -0.000 0.000 0.224 133 R C 2.686 178.867 176.300 -0.199 0.000 1.101 133 R CA 1.413 57.279 56.100 -0.389 0.000 0.979 133 R CB 0.049 30.183 30.300 -0.276 0.000 0.877 133 R HN 0.450 nan 8.270 nan 0.000 0.441 134 S N -0.828 114.869 115.700 -0.005 0.000 2.348 134 S HA -0.134 4.336 4.470 -0.000 0.000 0.219 134 S C 1.907 176.513 174.600 0.009 0.000 1.033 134 S CA 0.644 58.877 58.200 0.055 0.000 0.974 134 S CB -0.589 62.662 63.200 0.085 0.000 0.868 134 S HN 0.398 nan 8.310 nan 0.000 0.459 135 Y N 0.836 121.062 120.300 -0.124 0.000 2.231 135 Y HA 0.170 4.720 4.550 -0.000 0.000 0.294 135 Y C 2.005 177.701 175.900 -0.339 0.000 1.120 135 Y CA 0.933 58.875 58.100 -0.265 0.000 1.141 135 Y CB -0.276 37.938 38.460 -0.411 0.000 1.022 135 Y HN 0.215 nan 8.280 nan 0.000 0.523 136 Y N -0.117 120.177 120.300 -0.011 0.000 2.314 136 Y HA 0.040 4.590 4.550 -0.000 0.000 0.294 136 Y C 2.176 177.961 175.900 -0.192 0.000 1.119 136 Y CA 1.229 59.272 58.100 -0.095 0.000 1.179 136 Y CB -0.150 38.309 38.460 -0.001 0.000 1.025 136 Y HN -0.071 nan 8.280 nan 0.000 0.541 137 R N -0.422 119.983 120.500 -0.158 0.000 2.297 137 R HA 0.176 4.516 4.340 -0.000 0.000 0.197 137 R C 1.376 177.618 176.300 -0.098 0.000 0.943 137 R CA 0.625 56.561 56.100 -0.273 0.000 1.038 137 R CB -0.047 29.737 30.300 -0.861 0.000 0.957 137 R HN 0.395 nan 8.270 nan 0.000 0.484 138 G N 1.057 109.803 108.800 -0.091 0.000 2.179 138 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 138 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 138 G C -0.400 174.637 174.900 0.229 0.000 1.010 138 G CA -0.008 45.102 45.100 0.018 0.000 0.736 138 G HN 0.194 nan 8.290 nan 0.000 0.513 139 W N 1.266 122.560 121.300 -0.010 0.000 2.170 139 W HA 0.598 5.258 4.660 -0.000 0.000 0.336 139 W C 1.206 177.727 176.519 0.003 0.000 1.283 139 W CA -0.767 56.580 57.345 0.002 0.000 1.224 139 W CB 0.531 30.002 29.460 0.018 0.000 1.132 139 W HN 0.545 nan 8.180 nan 0.000 0.571 140 S N 0.258 116.079 115.700 0.202 0.000 2.632 140 S HA 0.120 4.590 4.470 -0.000 0.000 0.267 140 S C 1.106 175.779 174.600 0.121 0.000 1.276 140 S CA 0.045 58.314 58.200 0.114 0.000 0.998 140 S CB 1.270 64.498 63.200 0.047 0.000 0.953 140 S HN 0.464 nan 8.310 nan 0.000 0.547 141 T N 1.866 116.472 114.554 0.086 0.000 2.653 141 T HA -0.179 4.170 4.350 -0.000 0.000 0.268 141 T C 2.071 176.810 174.700 0.065 0.000 1.035 141 T CA 2.172 64.318 62.100 0.078 0.000 1.154 141 T CB -1.076 67.824 68.868 0.053 0.000 0.862 141 T HN 0.849 nan 8.240 nan 0.000 0.441 142 A N 0.798 123.640 122.820 0.038 0.000 1.902 142 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 142 A C 2.207 179.791 177.584 -0.000 0.000 1.181 142 A CA 1.770 53.816 52.037 0.014 0.000 0.623 142 A CB -0.604 18.393 19.000 -0.005 0.000 0.818 142 A HN 0.632 nan 8.150 nan 0.000 0.443 143 Q N -0.624 119.165 119.800 -0.017 0.000 2.172 143 Q HA 0.004 4.344 4.340 -0.000 0.000 0.200 143 Q C 1.938 177.936 176.000 -0.002 0.000 0.964 143 Q CA 1.198 56.936 55.803 -0.108 0.000 0.855 143 Q CB -0.252 28.322 28.738 -0.273 0.000 0.918 143 Q HN 0.745 nan 8.270 nan 0.000 0.444 144 I N 0.623 121.288 120.570 0.158 0.000 2.252 144 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 144 I C 2.431 178.639 176.117 0.152 0.000 1.102 144 I CA 0.781 62.238 61.300 0.263 0.000 1.385 144 I CB -0.425 37.729 38.000 0.256 0.000 1.064 144 I HN 0.154 nan 8.210 nan 0.000 0.414 145 A N 0.667 123.543 122.820 0.094 0.000 1.883 145 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 145 A C 2.404 180.016 177.584 0.046 0.000 1.186 145 A CA 2.678 54.754 52.037 0.065 0.000 0.624 145 A CB -1.205 17.821 19.000 0.044 0.000 0.822 145 A HN 0.372 nan 8.150 nan 0.000 0.444 146 T N -0.516 114.049 114.554 0.018 0.000 2.684 146 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 146 T C 1.691 176.397 174.700 0.010 0.000 1.036 146 T CA 1.852 63.948 62.100 -0.006 0.000 1.148 146 T CB -0.456 68.379 68.868 -0.054 0.000 0.863 146 T HN 0.697 nan 8.240 nan 0.000 0.436 147 D N 0.367 120.785 120.400 0.030 0.000 2.178 147 D HA -0.014 4.626 4.640 -0.000 0.000 0.201 147 D C 1.691 178.061 176.300 0.116 0.000 0.980 147 D CA 0.779 54.834 54.000 0.090 0.000 0.842 147 D CB -0.113 40.837 40.800 0.250 0.000 0.948 147 D HN 0.318 nan 8.370 nan 0.000 0.472 148 L N -1.166 120.124 121.223 0.112 0.000 2.616 148 L HA 0.310 4.650 4.340 -0.000 0.000 0.229 148 L C 1.246 178.155 176.870 0.065 0.000 1.110 148 L CA 0.223 55.120 54.840 0.096 0.000 0.884 148 L CB 0.214 42.337 42.059 0.107 0.000 1.115 148 L HN 0.199 nan 8.230 nan 0.000 0.481 149 G N 2.405 111.236 108.800 0.053 0.000 2.338 149 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.296 149 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.296 149 G C 0.045 174.968 174.900 0.039 0.000 1.040 149 G CA 0.838 45.961 45.100 0.038 0.000 1.004 149 G HN 0.500 nan 8.290 nan 0.000 0.509 150 I N -3.623 116.975 120.570 0.046 0.000 3.206 150 I HA 0.933 5.103 4.170 -0.000 0.000 0.313 150 I C 0.477 176.619 176.117 0.042 0.000 1.103 150 I CA -1.349 59.978 61.300 0.045 0.000 0.985 150 I CB 1.799 39.833 38.000 0.056 0.000 1.240 150 I HN 0.448 nan 8.210 nan 0.000 0.464 151 A N 1.328 124.172 122.820 0.039 0.000 2.386 151 A HA 0.173 4.493 4.320 -0.000 0.000 0.248 151 A C 1.023 178.632 177.584 0.041 0.000 1.082 151 A CA 0.021 52.079 52.037 0.035 0.000 0.789 151 A CB 0.425 19.443 19.000 0.031 0.000 1.025 151 A HN 0.972 nan 8.150 nan 0.000 0.490 152 E N 1.712 121.933 120.200 0.034 0.000 2.106 152 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 152 E C 1.851 178.473 176.600 0.038 0.000 0.984 152 E CA 1.198 57.620 56.400 0.037 0.000 0.806 152 E CB -0.331 29.385 29.700 0.027 0.000 0.750 152 E HN 0.874 nan 8.360 nan 0.000 0.458 153 G N -0.222 108.597 108.800 0.031 0.000 2.450 153 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 153 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 153 G C 1.552 176.478 174.900 0.044 0.000 1.130 153 G CA 1.350 46.467 45.100 0.029 0.000 0.760 153 G HN 0.279 nan 8.290 nan 0.000 0.557 154 T N 0.480 115.067 114.554 0.055 0.000 2.985 154 T HA 0.008 4.358 4.350 -0.000 0.000 0.266 154 T C 2.507 177.261 174.700 0.091 0.000 1.076 154 T CA 0.694 62.840 62.100 0.077 0.000 1.135 154 T CB 0.033 68.944 68.868 0.072 0.000 0.890 154 T HN 0.074 nan 8.240 nan 0.000 0.480 155 V N 1.840 121.801 119.914 0.079 0.000 2.287 155 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 155 V C 2.467 178.611 176.094 0.082 0.000 1.053 155 V CA 1.645 63.998 62.300 0.088 0.000 1.027 155 V CB -0.450 31.423 31.823 0.083 0.000 0.646 155 V HN 0.488 nan 8.190 nan 0.000 0.447 156 K N 0.085 120.522 120.400 0.061 0.000 2.026 156 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 156 K C 2.382 179.009 176.600 0.045 0.000 1.048 156 K CA 1.832 58.145 56.287 0.042 0.000 0.929 156 K CB -0.413 32.097 32.500 0.016 0.000 0.713 156 K HN 0.412 nan 8.250 nan 0.000 0.439 157 S N 0.979 116.714 115.700 0.059 0.000 2.370 157 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 157 S C 1.969 176.692 174.600 0.206 0.000 1.033 157 S CA 1.225 59.479 58.200 0.090 0.000 1.011 157 S CB -0.223 63.092 63.200 0.193 0.000 0.852 157 S HN 0.289 nan 8.310 nan 0.000 0.457 158 R N 0.808 121.435 120.500 0.212 0.000 2.075 158 R HA 0.035 4.375 4.340 -0.000 0.000 0.232 158 R C 2.283 178.659 176.300 0.127 0.000 1.126 158 R CA 0.972 57.220 56.100 0.246 0.000 0.963 158 R CB -0.405 30.019 30.300 0.207 0.000 0.858 158 R HN 0.344 nan 8.270 nan 0.000 0.435 159 L N -0.091 121.179 121.223 0.080 0.000 2.013 159 L HA -0.309 4.031 4.340 -0.000 0.000 0.212 159 L C 2.768 179.615 176.870 -0.039 0.000 1.073 159 L CA 1.831 56.682 54.840 0.019 0.000 0.753 159 L CB -0.805 41.276 42.059 0.036 0.000 0.890 159 L HN 0.477 nan 8.230 nan 0.000 0.432 160 H N -0.657 118.327 119.070 -0.144 0.000 2.289 160 H HA -0.260 4.296 4.556 -0.000 0.000 0.296 160 H C 2.273 177.418 175.328 -0.305 0.000 1.091 160 H CA 2.562 58.450 56.048 -0.266 0.000 1.274 160 H CB -0.128 29.380 29.762 -0.423 0.000 1.364 160 H HN 0.289 nan 8.280 nan 0.000 0.490 161 Y N 0.249 120.483 120.300 -0.110 0.000 2.314 161 Y HA -0.031 4.519 4.550 0.000 0.000 0.293 161 Y C 2.937 178.535 175.900 -0.503 0.000 1.129 161 Y CA 0.936 58.896 58.100 -0.233 0.000 1.201 161 Y CB -0.596 37.851 38.460 -0.023 0.000 0.999 161 Y HN 0.325 nan 8.280 nan 0.000 0.541 162 A N -0.358 122.162 122.820 -0.499 0.000 1.873 162 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 162 A C 2.377 179.797 177.584 -0.272 0.000 1.186 162 A CA 1.936 53.600 52.037 -0.622 0.000 0.616 162 A CB -1.159 17.647 19.000 -0.325 0.000 0.823 162 A HN 0.217 nan 8.150 nan 0.000 0.442 163 V N 0.177 119.966 119.914 -0.210 0.000 2.358 163 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 163 V C 2.637 178.629 176.094 -0.170 0.000 1.047 163 V CA 2.097 64.300 62.300 -0.161 0.000 1.035 163 V CB -0.842 30.896 31.823 -0.142 0.000 0.658 163 V HN 0.491 nan 8.190 nan 0.000 0.452 164 R N 0.167 120.527 120.500 -0.234 0.000 2.075 164 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 164 R C 2.456 178.698 176.300 -0.098 0.000 1.126 164 R CA 1.422 57.408 56.100 -0.188 0.000 0.963 164 R CB -0.607 29.527 30.300 -0.276 0.000 0.858 164 R HN 0.530 nan 8.270 nan 0.000 0.435 165 A N 1.480 124.251 122.820 -0.082 0.000 1.933 165 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 165 A C 2.160 179.740 177.584 -0.006 0.000 1.175 165 A CA 0.973 53.009 52.037 -0.001 0.000 0.628 165 A CB -0.526 18.530 19.000 0.094 0.000 0.814 165 A HN 0.237 nan 8.150 nan 0.000 0.444 166 L N -0.979 120.223 121.223 -0.034 0.000 2.017 166 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 166 L C 2.811 179.661 176.870 -0.034 0.000 1.073 166 L CA 1.989 56.813 54.840 -0.027 0.000 0.745 166 L CB -0.426 41.607 42.059 -0.043 0.000 0.894 166 L HN 0.526 nan 8.230 nan 0.000 0.432 167 R N -0.450 120.018 120.500 -0.053 0.000 2.083 167 R HA -0.233 4.107 4.340 -0.000 0.000 0.237 167 R C 2.289 178.570 176.300 -0.031 0.000 1.137 167 R CA 1.493 57.563 56.100 -0.049 0.000 0.951 167 R CB -0.258 30.004 30.300 -0.063 0.000 0.851 167 R HN 0.201 nan 8.270 nan 0.000 0.434 168 L N 0.602 121.810 121.223 -0.025 0.000 1.997 168 L HA -0.219 4.121 4.340 -0.000 0.000 0.216 168 L C 2.279 179.145 176.870 -0.007 0.000 1.074 168 L CA 2.166 56.999 54.840 -0.012 0.000 0.763 168 L CB -1.134 40.924 42.059 -0.001 0.000 0.890 168 L HN 0.283 nan 8.230 nan 0.000 0.434 169 T N -0.760 113.792 114.554 -0.004 0.000 2.746 169 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 169 T C 1.879 176.575 174.700 -0.007 0.000 1.039 169 T CA 0.898 62.998 62.100 -0.001 0.000 1.142 169 T CB -0.242 68.628 68.868 0.004 0.000 0.866 169 T HN 0.047 nan 8.240 nan 0.000 0.444 170 L N 1.390 122.605 121.223 -0.013 0.000 2.042 170 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 170 L C 2.555 179.417 176.870 -0.014 0.000 1.076 170 L CA 1.635 56.466 54.840 -0.016 0.000 0.749 170 L CB -1.221 40.824 42.059 -0.025 0.000 0.893 170 L HN 0.364 nan 8.230 nan 0.000 0.432 171 Q N -1.019 118.772 119.800 -0.014 0.000 2.050 171 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 171 Q C 2.148 178.143 176.000 -0.008 0.000 0.980 171 Q CA 1.638 57.434 55.803 -0.012 0.000 0.840 171 Q CB -0.217 28.514 28.738 -0.012 0.000 0.898 171 Q HN 0.526 nan 8.270 nan 0.000 0.424 172 E N 0.261 120.458 120.200 -0.006 0.000 2.118 172 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 172 E C 1.397 177.994 176.600 -0.004 0.000 0.992 172 E CA 0.673 57.071 56.400 -0.004 0.000 0.804 172 E CB 0.172 29.871 29.700 -0.002 0.000 0.741 172 E HN 0.150 nan 8.360 nan 0.000 0.458 173 L N -0.487 120.733 121.223 -0.005 0.000 2.554 173 L HA 0.131 4.471 4.340 -0.000 0.000 0.226 173 L C 1.597 178.464 176.870 -0.006 0.000 1.137 173 L CA 1.507 56.344 54.840 -0.005 0.000 0.863 173 L CB -0.226 41.829 42.059 -0.006 0.000 0.985 173 L HN 0.376 nan 8.230 nan 0.000 0.451 174 G N -1.671 107.125 108.800 -0.007 0.000 2.157 174 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 174 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 174 G C 1.078 175.973 174.900 -0.008 0.000 0.979 174 G CA 0.447 45.543 45.100 -0.006 0.000 0.650 174 G HN 0.177 nan 8.290 nan 0.000 0.529 175 V N -0.407 119.501 119.914 -0.009 0.000 2.453 175 V HA 0.185 4.305 4.120 -0.000 0.000 0.247 175 V C 1.564 177.651 176.094 -0.013 0.000 1.048 175 V CA 2.462 64.755 62.300 -0.011 0.000 1.049 175 V CB 0.321 32.136 31.823 -0.013 0.000 0.672 175 V HN 0.672 nan 8.190 nan 0.000 0.457 176 T N -1.466 113.079 114.554 -0.014 0.000 2.896 176 T HA 0.417 4.767 4.350 -0.000 0.000 0.297 176 T C -0.277 174.415 174.700 -0.014 0.000 1.108 176 T CA -0.645 61.445 62.100 -0.016 0.000 1.004 176 T CB 1.912 70.767 68.868 -0.022 0.000 1.159 176 T HN 0.223 nan 8.240 nan 0.000 0.499 177 R N 0.000 120.492 120.500 -0.013 0.000 0.000 177 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 177 R CA 0.000 56.094 56.100 -0.010 0.000 0.000 177 R CB 0.000 30.294 30.300 -0.009 0.000 0.000 177 R HN 0.000 nan 8.270 nan 0.000 0.000