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 3bue_1_A DATA FIRST_RESID 93 DATA SEQUENCE GTDRMARLLG ELLVSTDDSG NLAVLRTPPG AAHYLASAID RAALPQVVGT DATA SEQUENCE IAGDDTILVV AREPTTGAQL AGMFENLR 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 93 G HA2 0.000 nan 3.960 nan 0.000 0.000 93 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 93 G C 0.000 174.896 174.900 -0.006 0.000 0.000 93 G CA 0.000 45.094 45.100 -0.010 0.000 0.000 94 T N -0.283 114.273 114.554 0.002 0.000 2.788 94 T HA -0.025 4.325 4.350 -0.000 0.000 0.268 94 T C 1.654 176.359 174.700 0.009 0.000 1.044 94 T CA 2.096 64.202 62.100 0.010 0.000 1.139 94 T CB -0.301 68.573 68.868 0.010 0.000 0.867 94 T HN 0.107 nan 8.240 nan 0.000 0.454 95 D N 1.200 121.602 120.400 0.004 0.000 2.117 95 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 95 D C 2.288 178.588 176.300 0.000 0.000 0.987 95 D CA 0.988 54.990 54.000 0.004 0.000 0.829 95 D CB -0.363 40.439 40.800 0.003 0.000 0.961 95 D HN 0.457 nan 8.370 nan 0.000 0.460 96 R N 0.313 120.808 120.500 -0.009 0.000 2.073 96 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 96 R C 2.347 178.625 176.300 -0.035 0.000 1.134 96 R CA 1.187 57.273 56.100 -0.023 0.000 0.952 96 R CB -0.278 30.000 30.300 -0.037 0.000 0.850 96 R HN 0.144 nan 8.270 nan 0.000 0.433 97 M N 0.112 119.695 119.600 -0.029 0.000 2.080 97 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 97 M C 2.146 178.451 176.300 0.008 0.000 1.068 97 M CA 2.206 57.492 55.300 -0.023 0.000 1.109 97 M CB -0.246 32.363 32.600 0.014 0.000 1.342 97 M HN 0.308 nan 8.290 nan 0.000 0.405 98 A N 0.859 123.695 122.820 0.026 0.000 1.883 98 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 98 A C 2.231 179.829 177.584 0.024 0.000 1.186 98 A CA 2.194 54.252 52.037 0.036 0.000 0.624 98 A CB -0.959 18.059 19.000 0.030 0.000 0.822 98 A HN 0.704 nan 8.150 nan 0.000 0.444 99 R N -0.352 120.156 120.500 0.013 0.000 2.081 99 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 99 R C 1.963 178.273 176.300 0.015 0.000 1.131 99 R CA 1.705 57.814 56.100 0.015 0.000 0.960 99 R CB -0.425 29.883 30.300 0.014 0.000 0.856 99 R HN 0.507 nan 8.270 nan 0.000 0.436 100 L N 0.661 121.883 121.223 -0.002 0.000 2.141 100 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 100 L C 2.409 179.279 176.870 -0.000 0.000 1.094 100 L CA 0.910 55.747 54.840 -0.005 0.000 0.763 100 L CB -0.261 41.751 42.059 -0.079 0.000 0.908 100 L HN 0.262 nan 8.230 nan 0.000 0.437 101 L N -0.660 120.563 121.223 -0.001 0.000 2.056 101 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 101 L C 2.667 179.550 176.870 0.022 0.000 1.078 101 L CA 1.281 56.125 54.840 0.006 0.000 0.749 101 L CB -1.068 41.018 42.059 0.044 0.000 0.901 101 L HN 0.293 nan 8.230 nan 0.000 0.433 102 G N -0.464 108.353 108.800 0.028 0.000 2.450 102 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 102 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 102 G C 1.456 176.370 174.900 0.024 0.000 1.130 102 G CA 0.693 45.809 45.100 0.027 0.000 0.760 102 G HN 0.446 nan 8.290 nan 0.000 0.557 103 E N -0.703 119.513 120.200 0.027 0.000 2.216 103 E HA 0.199 4.549 4.350 -0.000 0.000 0.192 103 E C 2.124 178.742 176.600 0.031 0.000 0.973 103 E CA 0.200 56.619 56.400 0.031 0.000 0.851 103 E CB 0.161 29.888 29.700 0.045 0.000 0.804 103 E HN 0.396 nan 8.360 nan 0.000 0.477 104 L N 0.175 121.415 121.223 0.029 0.000 2.749 104 L HA 0.191 4.530 4.340 -0.000 0.000 0.242 104 L C 0.244 177.119 176.870 0.008 0.000 1.103 104 L CA -0.349 54.508 54.840 0.028 0.000 0.906 104 L CB 0.625 42.715 42.059 0.052 0.000 1.228 104 L HN 0.071 nan 8.230 nan 0.000 0.517 105 L N 0.526 121.749 121.223 -0.000 0.000 2.369 105 L HA 0.117 4.457 4.340 -0.000 0.000 0.279 105 L C 0.761 177.633 176.870 0.003 0.000 1.108 105 L CA 0.640 55.474 54.840 -0.010 0.000 0.852 105 L CB 1.255 43.309 42.059 -0.010 0.000 1.169 105 L HN -0.181 nan 8.230 nan 0.000 0.452 106 V N 2.662 122.576 119.914 0.000 0.000 2.575 106 V HA 0.198 4.318 4.120 -0.000 0.000 0.242 106 V C 0.808 176.908 176.094 0.009 0.000 1.045 106 V CA 1.135 63.438 62.300 0.006 0.000 1.065 106 V CB 0.112 31.938 31.823 0.005 0.000 0.717 106 V HN 0.896 nan 8.190 nan 0.000 0.467 107 S N -0.546 115.158 115.700 0.007 0.000 2.607 107 S HA 0.650 5.120 4.470 -0.000 0.000 0.273 107 S C -0.597 174.013 174.600 0.017 0.000 1.148 107 S CA -0.095 58.114 58.200 0.014 0.000 0.833 107 S CB 2.252 65.459 63.200 0.012 0.000 1.130 107 S HN 0.404 nan 8.310 nan 0.000 0.470 108 T N -0.848 113.725 114.554 0.032 0.000 2.908 108 T HA 0.831 5.181 4.350 -0.000 0.000 0.290 108 T C -1.278 173.447 174.700 0.041 0.000 1.034 108 T CA -0.439 61.689 62.100 0.047 0.000 1.010 108 T CB 1.827 70.748 68.868 0.088 0.000 1.068 108 T HN 0.705 nan 8.240 nan 0.000 0.481 109 D N -0.543 119.883 120.400 0.043 0.000 2.759 109 D HA 0.496 5.136 4.640 -0.000 0.000 0.321 109 D C -1.814 174.511 176.300 0.041 0.000 1.267 109 D CA -0.090 53.930 54.000 0.034 0.000 0.933 109 D CB 2.552 43.366 40.800 0.022 0.000 1.431 109 D HN 0.937 nan 8.370 nan 0.000 0.504 110 D N -1.249 119.170 120.400 0.032 0.000 2.694 110 D HA 0.430 5.070 4.640 -0.000 0.000 0.260 110 D C -1.587 174.727 176.300 0.023 0.000 1.250 110 D CA -0.391 53.629 54.000 0.034 0.000 0.763 110 D CB 1.423 42.245 40.800 0.037 0.000 1.311 110 D HN 0.177 nan 8.370 nan 0.000 0.420 111 S N -0.137 115.576 115.700 0.022 0.000 2.590 111 S HA 0.565 5.035 4.470 -0.000 0.000 0.286 111 S C 0.316 174.925 174.600 0.016 0.000 1.147 111 S CA 0.941 59.150 58.200 0.016 0.000 0.963 111 S CB 0.614 63.822 63.200 0.013 0.000 1.124 111 S HN 1.504 nan 8.310 nan 0.000 0.458 112 G N 5.118 113.926 108.800 0.013 0.000 2.583 112 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.292 112 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.292 112 G C 0.356 175.265 174.900 0.014 0.000 1.203 112 G CA 0.621 45.728 45.100 0.011 0.000 0.987 112 G HN 1.438 nan 8.290 nan 0.000 0.554 113 N N 1.151 119.860 118.700 0.015 0.000 2.362 113 N HA 0.225 4.965 4.740 -0.000 0.000 0.204 113 N C 0.441 175.967 175.510 0.027 0.000 1.166 113 N CA 0.327 53.388 53.050 0.018 0.000 0.831 113 N CB -0.094 38.401 38.487 0.015 0.000 1.008 113 N HN 0.632 nan 8.380 nan 0.000 0.472 114 L N 0.618 121.859 121.223 0.029 0.000 2.313 114 L HA 0.661 5.001 4.340 -0.000 0.000 0.283 114 L C -0.133 176.766 176.870 0.050 0.000 1.013 114 L CA -1.120 53.742 54.840 0.037 0.000 0.816 114 L CB 1.733 43.808 42.059 0.026 0.000 1.236 114 L HN -0.003 nan 8.230 nan 0.000 0.419 115 A N 3.871 126.737 122.820 0.077 0.000 2.290 115 A HA 0.706 5.026 4.320 -0.000 0.000 0.310 115 A C -0.440 177.180 177.584 0.060 0.000 1.202 115 A CA -0.434 51.661 52.037 0.097 0.000 0.837 115 A CB 1.070 20.188 19.000 0.196 0.000 1.139 115 A HN 0.430 nan 8.150 nan 0.000 0.509 116 V N 4.084 124.022 119.914 0.041 0.000 2.417 116 V HA 0.428 4.548 4.120 -0.000 0.000 0.291 116 V C -0.255 175.839 176.094 0.001 0.000 1.024 116 V CA -0.224 62.083 62.300 0.013 0.000 0.861 116 V CB 1.031 32.862 31.823 0.012 0.000 0.985 116 V HN 0.749 nan 8.190 nan 0.000 0.436 117 L N 5.748 126.951 121.223 -0.034 0.000 2.365 117 L HA 0.721 5.061 4.340 -0.000 0.000 0.273 117 L C -0.311 176.532 176.870 -0.044 0.000 1.000 117 L CA -0.843 53.962 54.840 -0.059 0.000 0.819 117 L CB 2.090 44.055 42.059 -0.155 0.000 1.284 117 L HN 0.469 nan 8.230 nan 0.000 0.418 118 R N 1.421 121.904 120.500 -0.028 0.000 2.562 118 R HA 0.651 4.991 4.340 -0.000 0.000 0.298 118 R C -0.276 176.015 176.300 -0.015 0.000 0.961 118 R CA -0.524 55.567 56.100 -0.016 0.000 0.881 118 R CB 2.183 32.480 30.300 -0.005 0.000 1.159 118 R HN 0.793 nan 8.270 nan 0.000 0.450 119 T N -0.981 113.568 114.554 -0.008 0.000 2.858 119 T HA 0.669 5.019 4.350 -0.000 0.000 0.285 119 T C -2.649 172.055 174.700 0.007 0.000 1.052 119 T CA -2.353 59.747 62.100 0.001 0.000 1.009 119 T CB 2.074 70.947 68.868 0.008 0.000 1.241 119 T HN 0.146 nan 8.240 nan 0.000 0.542 120 P HA 0.308 nan 4.420 nan 0.000 0.272 120 P C -2.516 174.790 177.300 0.011 0.000 1.230 120 P CA -1.246 61.860 63.100 0.009 0.000 0.788 120 P CB -0.663 31.042 31.700 0.009 0.000 0.949 121 P HA -0.086 nan 4.420 nan 0.000 0.264 121 P C 0.953 178.258 177.300 0.009 0.000 1.179 121 P CA 1.207 64.312 63.100 0.008 0.000 0.763 121 P CB -0.027 31.675 31.700 0.004 0.000 0.806 122 G N 2.016 110.825 108.800 0.015 0.000 2.175 122 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.265 122 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.265 122 G C 0.870 175.787 174.900 0.029 0.000 0.979 122 G CA 0.491 45.602 45.100 0.018 0.000 0.663 122 G HN 0.797 nan 8.290 nan 0.000 0.533 123 A N -0.703 122.143 122.820 0.043 0.000 2.288 123 A HA 0.774 5.094 4.320 -0.000 0.000 0.216 123 A C 2.467 180.118 177.584 0.113 0.000 1.199 123 A CA 1.459 53.544 52.037 0.079 0.000 0.891 123 A CB -0.302 18.737 19.000 0.065 0.000 0.923 123 A HN 1.589 nan 8.150 nan 0.000 0.500 124 A N -0.231 122.639 122.820 0.083 0.000 1.877 124 A HA -0.214 4.105 4.320 -0.000 0.000 0.216 124 A C 2.044 179.705 177.584 0.128 0.000 1.186 124 A CA 2.077 54.157 52.037 0.072 0.000 0.620 124 A CB -0.858 18.166 19.000 0.041 0.000 0.822 124 A HN 0.622 nan 8.150 nan 0.000 0.443 125 H N -2.042 117.054 119.070 0.043 0.000 2.421 125 H HA -0.154 4.402 4.556 -0.000 0.000 0.298 125 H C 1.752 177.127 175.328 0.078 0.000 1.087 125 H CA 1.792 57.867 56.048 0.045 0.000 1.330 125 H CB -0.506 29.284 29.762 0.045 0.000 1.388 125 H HN 0.555 nan 8.280 nan 0.000 0.526 126 Y N 0.051 120.331 120.300 -0.033 0.000 2.163 126 Y HA -0.134 4.416 4.550 0.000 0.000 0.288 126 Y C 2.408 178.267 175.900 -0.068 0.000 1.136 126 Y CA 1.535 59.574 58.100 -0.101 0.000 1.147 126 Y CB -0.661 37.760 38.460 -0.065 0.000 0.987 126 Y HN 0.292 nan 8.280 nan 0.000 0.509 127 L N 0.506 121.703 121.223 -0.044 0.000 2.056 127 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 127 L C 2.388 179.174 176.870 -0.139 0.000 1.078 127 L CA 2.140 56.897 54.840 -0.139 0.000 0.749 127 L CB -1.341 40.676 42.059 -0.069 0.000 0.901 127 L HN 0.213 nan 8.230 nan 0.000 0.433 128 A N -0.989 121.798 122.820 -0.056 0.000 1.933 128 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 128 A C 2.330 179.901 177.584 -0.022 0.000 1.175 128 A CA 2.027 54.051 52.037 -0.022 0.000 0.628 128 A CB -0.964 18.075 19.000 0.064 0.000 0.814 128 A HN 0.613 nan 8.150 nan 0.000 0.444 129 S N 0.547 116.216 115.700 -0.052 0.000 2.383 129 S HA 0.033 4.503 4.470 -0.000 0.000 0.227 129 S C 2.179 176.705 174.600 -0.123 0.000 1.026 129 S CA 1.040 59.189 58.200 -0.085 0.000 0.981 129 S CB -0.552 62.545 63.200 -0.171 0.000 0.818 129 S HN 0.807 nan 8.310 nan 0.000 0.472 130 A N 1.917 124.615 122.820 -0.204 0.000 1.933 130 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 130 A C 2.117 179.645 177.584 -0.092 0.000 1.175 130 A CA 1.090 53.017 52.037 -0.184 0.000 0.628 130 A CB -0.760 18.077 19.000 -0.271 0.000 0.814 130 A HN 0.493 nan 8.150 nan 0.000 0.444 131 I N -0.136 120.385 120.570 -0.081 0.000 2.226 131 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 131 I C 1.892 178.016 176.117 0.011 0.000 1.100 131 I CA 1.474 62.763 61.300 -0.018 0.000 1.374 131 I CB -0.509 37.456 38.000 -0.058 0.000 1.057 131 I HN 0.238 nan 8.210 nan 0.000 0.413 132 D N 0.978 121.375 120.400 -0.006 0.000 2.084 132 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 132 D C 2.315 178.617 176.300 0.003 0.000 0.990 132 D CA 1.252 55.258 54.000 0.009 0.000 0.826 132 D CB -0.286 40.521 40.800 0.011 0.000 0.971 132 D HN 0.255 nan 8.370 nan 0.000 0.453 133 R N 0.598 121.088 120.500 -0.016 0.000 2.200 133 R HA 0.002 4.342 4.340 -0.000 0.000 0.234 133 R C 2.059 178.355 176.300 -0.008 0.000 1.127 133 R CA 0.991 57.081 56.100 -0.017 0.000 0.989 133 R CB -0.193 30.085 30.300 -0.036 0.000 0.869 133 R HN 0.086 nan 8.270 nan 0.000 0.459 134 A N 1.353 124.172 122.820 -0.000 0.000 2.119 134 A HA 0.189 4.509 4.320 -0.000 0.000 0.217 134 A C 1.242 178.837 177.584 0.018 0.000 1.153 134 A CA 0.622 52.666 52.037 0.013 0.000 0.692 134 A CB -0.151 18.868 19.000 0.031 0.000 0.799 134 A HN 0.324 nan 8.150 nan 0.000 0.458 135 A N -0.762 122.071 122.820 0.021 0.000 2.261 135 A HA -0.140 4.180 4.320 -0.000 0.000 0.282 135 A C 0.199 177.796 177.584 0.021 0.000 1.403 135 A CA 0.817 52.867 52.037 0.021 0.000 0.753 135 A CB -2.281 16.726 19.000 0.012 0.000 1.125 135 A HN 0.592 nan 8.150 nan 0.000 0.358 136 L N 0.408 121.651 121.223 0.033 0.000 2.426 136 L HA 0.178 4.518 4.340 -0.000 0.000 0.271 136 L C -0.777 176.099 176.870 0.009 0.000 1.169 136 L CA -1.633 53.217 54.840 0.018 0.000 0.836 136 L CB 0.252 42.322 42.059 0.018 0.000 1.112 136 L HN 0.218 nan 8.230 nan 0.000 0.465 137 P HA -0.155 nan 4.420 nan 0.000 0.219 137 P C 0.726 178.023 177.300 -0.005 0.000 1.146 137 P CA 1.108 64.206 63.100 -0.005 0.000 0.808 137 P CB 0.219 31.913 31.700 -0.011 0.000 0.779 138 Q N -1.433 118.359 119.800 -0.014 0.000 2.360 138 Q HA 0.128 4.468 4.340 -0.000 0.000 0.202 138 Q C -0.088 175.915 176.000 0.005 0.000 0.915 138 Q CA 0.204 55.997 55.803 -0.016 0.000 0.943 138 Q CB 0.187 28.899 28.738 -0.043 0.000 1.064 138 Q HN 0.070 nan 8.270 nan 0.000 0.511 139 V N 0.445 120.374 119.914 0.024 0.000 2.384 139 V HA 0.133 4.253 4.120 -0.000 0.000 0.287 139 V C 0.806 176.924 176.094 0.040 0.000 1.020 139 V CA -0.311 62.022 62.300 0.054 0.000 0.850 139 V CB 1.775 33.658 31.823 0.100 0.000 0.987 139 V HN -0.022 nan 8.190 nan 0.000 0.436 140 V N 3.856 123.793 119.914 0.037 0.000 2.649 140 V HA 0.396 4.516 4.120 -0.000 0.000 0.248 140 V C 1.087 177.198 176.094 0.028 0.000 1.054 140 V CA 1.645 63.961 62.300 0.027 0.000 1.073 140 V CB -0.163 31.673 31.823 0.021 0.000 0.699 140 V HN 1.044 nan 8.190 nan 0.000 0.463 141 G N -0.642 108.179 108.800 0.035 0.000 2.313 141 G HA2 0.483 4.443 3.960 -0.000 0.000 0.296 141 G HA3 0.483 4.443 3.960 -0.000 0.000 0.296 141 G C -0.875 174.044 174.900 0.031 0.000 1.356 141 G CA 0.117 45.236 45.100 0.031 0.000 0.833 141 G HN 0.271 nan 8.290 nan 0.000 0.552 142 T N -2.228 112.339 114.554 0.021 0.000 2.909 142 T HA 0.746 5.096 4.350 -0.000 0.000 0.299 142 T C -1.284 173.416 174.700 0.000 0.000 1.073 142 T CA -0.655 61.451 62.100 0.009 0.000 0.999 142 T CB 2.004 70.873 68.868 0.002 0.000 1.098 142 T HN 0.691 nan 8.240 nan 0.000 0.477 143 I N 1.715 122.279 120.570 -0.011 0.000 2.582 143 I HA 0.716 4.886 4.170 -0.000 0.000 0.292 143 I C -0.034 176.065 176.117 -0.031 0.000 1.066 143 I CA -0.825 60.459 61.300 -0.027 0.000 1.053 143 I CB 2.022 40.004 38.000 -0.030 0.000 1.241 143 I HN 1.090 nan 8.210 nan 0.000 0.421 144 A N 3.864 126.655 122.820 -0.049 0.000 2.317 144 A HA 0.877 5.197 4.320 -0.000 0.000 0.327 144 A C 0.292 177.846 177.584 -0.051 0.000 1.178 144 A CA -0.090 51.928 52.037 -0.032 0.000 0.817 144 A CB 0.826 19.834 19.000 0.014 0.000 1.189 144 A HN 0.817 nan 8.150 nan 0.000 0.489 145 G N 0.232 109.017 108.800 -0.026 0.000 2.829 145 G HA2 0.334 4.294 3.960 -0.000 0.000 0.173 145 G HA3 0.334 4.294 3.960 -0.000 0.000 0.173 145 G C 0.475 175.373 174.900 -0.003 0.000 1.476 145 G CA 0.732 45.819 45.100 -0.021 0.000 1.072 145 G HN 0.688 nan 8.290 nan 0.000 0.577 146 D N -1.061 119.340 120.400 0.002 0.000 2.162 146 D HA -0.036 4.604 4.640 -0.000 0.000 0.205 146 D C 1.103 177.414 176.300 0.018 0.000 0.964 146 D CA 1.571 55.579 54.000 0.014 0.000 0.847 146 D CB 0.176 40.981 40.800 0.008 0.000 0.988 146 D HN 0.298 nan 8.370 nan 0.000 0.480 147 D N -1.459 118.947 120.400 0.009 0.000 2.636 147 D HA 0.141 4.781 4.640 -0.000 0.000 0.270 147 D C -0.730 175.570 176.300 -0.000 0.000 1.430 147 D CA -0.240 53.764 54.000 0.008 0.000 0.796 147 D CB 0.073 40.877 40.800 0.006 0.000 1.117 147 D HN -0.082 nan 8.370 nan 0.000 0.480 148 T N 0.610 115.162 114.554 -0.004 0.000 2.916 148 T HA 0.594 4.944 4.350 -0.000 0.000 0.298 148 T C -0.376 174.312 174.700 -0.019 0.000 1.031 148 T CA -0.488 61.605 62.100 -0.012 0.000 0.993 148 T CB 1.786 70.649 68.868 -0.010 0.000 1.045 148 T HN 0.029 nan 8.240 nan 0.000 0.454 149 I N 2.715 123.265 120.570 -0.034 0.000 2.509 149 I HA 0.473 4.643 4.170 -0.000 0.000 0.293 149 I C -0.656 175.439 176.117 -0.037 0.000 1.020 149 I CA -0.974 60.300 61.300 -0.043 0.000 1.088 149 I CB 1.844 39.798 38.000 -0.077 0.000 1.267 149 I HN 0.300 nan 8.210 nan 0.000 0.430 150 L N 6.260 127.469 121.223 -0.023 0.000 2.272 150 L HA 0.546 4.886 4.340 -0.000 0.000 0.289 150 L C -0.769 176.102 176.870 0.001 0.000 1.032 150 L CA -0.841 53.995 54.840 -0.007 0.000 0.810 150 L CB 1.671 43.729 42.059 -0.001 0.000 1.205 150 L HN 0.300 nan 8.230 nan 0.000 0.422 151 V N 4.504 124.432 119.914 0.023 0.000 2.384 151 V HA 0.283 4.403 4.120 -0.000 0.000 0.287 151 V C 0.166 176.303 176.094 0.072 0.000 1.020 151 V CA -0.706 61.628 62.300 0.058 0.000 0.850 151 V CB 2.046 33.941 31.823 0.121 0.000 0.987 151 V HN 0.399 nan 8.190 nan 0.000 0.436 152 V N 4.744 124.692 119.914 0.057 0.000 2.408 152 V HA 0.534 4.654 4.120 -0.000 0.000 0.267 152 V C 0.839 176.964 176.094 0.052 0.000 1.047 152 V CA -0.287 62.040 62.300 0.046 0.000 0.937 152 V CB 1.137 32.978 31.823 0.030 0.000 0.999 152 V HN 0.984 nan 8.190 nan 0.000 0.472 153 A N 5.584 128.432 122.820 0.046 0.000 2.388 153 A HA 0.493 4.813 4.320 -0.000 0.000 0.257 153 A C 0.467 178.062 177.584 0.019 0.000 1.095 153 A CA -0.436 51.620 52.037 0.033 0.000 0.791 153 A CB 0.164 19.178 19.000 0.025 0.000 1.029 153 A HN 0.857 nan 8.150 nan 0.000 0.489 154 R N 2.163 122.670 120.500 0.012 0.000 2.242 154 R HA 0.179 4.519 4.340 -0.000 0.000 0.334 154 R C -0.492 175.809 176.300 0.002 0.000 1.071 154 R CA -0.152 55.952 56.100 0.007 0.000 0.922 154 R CB 0.085 30.387 30.300 0.005 0.000 1.023 154 R HN 0.840 nan 8.270 nan 0.000 0.458 155 E N 5.198 125.400 120.200 0.003 0.000 2.829 155 E HA -0.128 4.222 4.350 -0.000 0.000 0.264 155 E C -1.483 175.115 176.600 -0.003 0.000 0.922 155 E CA -0.360 56.040 56.400 0.000 0.000 0.960 155 E CB 0.504 30.205 29.700 0.001 0.000 0.918 155 E HN 0.534 nan 8.360 nan 0.000 0.497 156 P HA 0.009 nan 4.420 nan 0.000 0.262 156 P C -0.509 176.787 177.300 -0.007 0.000 1.304 156 P CA -0.052 63.045 63.100 -0.005 0.000 0.859 156 P CB 0.357 32.053 31.700 -0.006 0.000 1.310 157 T N 1.534 116.082 114.554 -0.010 0.000 2.934 157 T HA 0.187 4.537 4.350 -0.000 0.000 0.306 157 T C 0.871 175.566 174.700 -0.007 0.000 1.042 157 T CA 0.498 62.589 62.100 -0.015 0.000 1.145 157 T CB 0.231 69.086 68.868 -0.022 0.000 0.982 157 T HN 0.291 nan 8.240 nan 0.000 0.544 158 T N 0.012 114.561 114.554 -0.008 0.000 2.927 158 T HA 0.542 4.892 4.350 -0.000 0.000 0.281 158 T C 1.743 176.447 174.700 0.007 0.000 0.998 158 T CA -0.437 61.664 62.100 0.001 0.000 1.019 158 T CB 1.481 70.349 68.868 0.000 0.000 1.061 158 T HN 0.495 nan 8.240 nan 0.000 0.518 159 G N 0.105 108.916 108.800 0.019 0.000 2.432 159 G HA2 0.014 3.974 3.960 -0.000 0.000 0.219 159 G HA3 0.014 3.974 3.960 -0.000 0.000 0.219 159 G C 1.688 176.609 174.900 0.035 0.000 1.135 159 G CA 0.694 45.815 45.100 0.036 0.000 0.767 159 G HN 1.091 nan 8.290 nan 0.000 0.550 160 A N 0.361 123.193 122.820 0.020 0.000 1.933 160 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 160 A C 2.327 179.913 177.584 0.004 0.000 1.175 160 A CA 1.829 53.877 52.037 0.017 0.000 0.628 160 A CB -0.335 18.671 19.000 0.010 0.000 0.814 160 A HN 0.461 nan 8.150 nan 0.000 0.444 161 Q N -0.512 119.282 119.800 -0.011 0.000 2.083 161 Q HA -0.023 4.317 4.340 -0.000 0.000 0.198 161 Q C 2.095 178.052 176.000 -0.072 0.000 0.969 161 Q CA 1.192 56.972 55.803 -0.037 0.000 0.838 161 Q CB -0.274 28.440 28.738 -0.041 0.000 0.900 161 Q HN 0.660 nan 8.270 nan 0.000 0.436 162 L N 0.242 121.425 121.223 -0.066 0.000 2.017 162 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 162 L C 2.565 179.374 176.870 -0.101 0.000 1.073 162 L CA 0.999 55.744 54.840 -0.159 0.000 0.745 162 L CB -0.693 41.353 42.059 -0.021 0.000 0.894 162 L HN 0.230 nan 8.230 nan 0.000 0.432 163 A N 0.424 123.299 122.820 0.091 0.000 1.892 163 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 163 A C 2.385 180.026 177.584 0.095 0.000 1.188 163 A CA 2.040 54.177 52.037 0.168 0.000 0.631 163 A CB -1.394 17.674 19.000 0.114 0.000 0.822 163 A HN 0.469 nan 8.150 nan 0.000 0.447 164 G N -0.878 107.936 108.800 0.024 0.000 2.418 164 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 164 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 164 G C 1.657 176.543 174.900 -0.025 0.000 1.158 164 G CA 1.281 46.384 45.100 0.005 0.000 0.771 164 G HN 0.539 nan 8.290 nan 0.000 0.545 165 M N -0.533 119.005 119.600 -0.104 0.000 2.067 165 M HA -0.014 4.466 4.480 -0.000 0.000 0.260 165 M C 2.281 178.503 176.300 -0.131 0.000 1.069 165 M CA 1.591 56.785 55.300 -0.176 0.000 1.117 165 M CB -0.224 32.176 32.600 -0.334 0.000 1.334 165 M HN 0.172 nan 8.290 nan 0.000 0.407 166 F N 0.943 120.892 119.950 -0.002 0.000 2.161 166 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 166 F C 2.459 178.258 175.800 -0.000 0.000 1.089 166 F CA 1.812 59.811 58.000 -0.002 0.000 1.282 166 F CB -1.146 37.853 39.000 -0.001 0.000 1.010 166 F HN 0.301 nan 8.300 nan 0.000 0.485 167 E N 0.635 120.940 120.200 0.176 0.000 2.051 167 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 167 E C 1.670 178.310 176.600 0.067 0.000 0.991 167 E CA 1.566 58.027 56.400 0.102 0.000 0.799 167 E CB -0.436 29.308 29.700 0.073 0.000 0.748 167 E HN 0.206 nan 8.360 nan 0.000 0.449 168 N N -0.138 118.590 118.700 0.046 0.000 2.521 168 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 168 N C 0.820 176.349 175.510 0.031 0.000 1.146 168 N CA 0.400 53.466 53.050 0.026 0.000 0.893 168 N CB 0.231 38.721 38.487 0.006 0.000 0.975 168 N HN 0.284 nan 8.380 nan 0.000 0.451 169 L N 0.223 121.480 121.223 0.056 0.000 2.640 169 L HA 0.166 4.506 4.340 -0.000 0.000 0.230 169 L C 0.752 177.657 176.870 0.058 0.000 1.123 169 L CA -0.047 54.828 54.840 0.059 0.000 0.900 169 L CB 0.311 42.422 42.059 0.088 0.000 1.146 169 L HN -0.034 nan 8.230 nan 0.000 0.484 170 R N 0.000 120.534 120.500 0.057 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.125 56.100 0.042 0.000 0.921 170 R CB 0.000 30.323 30.300 0.039 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535