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 3cag_1_E DATA FIRST_RESID 92 DATA SEQUENCE GGTDRMARLL GELLVSTDDS GNLAVLRTPP GAAHYLASAI DRAALPQVVG DATA SEQUENCE TIAGDDTILV VAREPTTGAQ LAGMFENLR 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 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 92 G C 0.000 174.901 174.900 0.001 0.000 0.946 92 G CA 0.000 45.101 45.100 0.002 0.000 0.502 93 G N 0.362 109.162 108.800 0.000 0.000 2.408 93 G HA2 -0.078 3.879 3.960 -0.005 0.000 0.217 93 G HA3 -0.078 3.879 3.960 -0.005 0.000 0.217 93 G C 1.579 176.478 174.900 -0.001 0.000 1.150 93 G CA 2.079 47.178 45.100 -0.001 0.000 0.776 93 G HN 0.451 nan 8.290 nan 0.000 0.542 94 T N 0.782 115.337 114.554 0.001 0.000 2.777 94 T HA -0.051 4.296 4.350 -0.005 0.000 0.266 94 T C 2.024 176.727 174.700 0.004 0.000 1.040 94 T CA 1.440 63.542 62.100 0.003 0.000 1.141 94 T CB -0.237 68.630 68.868 -0.002 0.000 0.868 94 T HN 0.146 nan 8.240 nan 0.000 0.444 95 D N 0.692 121.093 120.400 0.001 0.000 2.097 95 D HA -0.040 4.597 4.640 -0.005 0.000 0.195 95 D C 2.243 178.543 176.300 -0.000 0.000 0.989 95 D CA 0.880 54.882 54.000 0.002 0.000 0.827 95 D CB -0.245 40.557 40.800 0.003 0.000 0.966 95 D HN 0.239 nan 8.370 nan 0.000 0.456 96 R N -0.013 120.483 120.500 -0.006 0.000 2.091 96 R HA -0.105 4.232 4.340 -0.005 0.000 0.238 96 R C 2.289 178.568 176.300 -0.035 0.000 1.136 96 R CA 1.143 57.232 56.100 -0.018 0.000 0.959 96 R CB -0.241 30.044 30.300 -0.024 0.000 0.856 96 R HN 0.189 nan 8.270 nan 0.000 0.437 97 M N 0.002 119.588 119.600 -0.024 0.000 2.086 97 M HA -0.165 4.312 4.480 -0.005 0.000 0.261 97 M C 2.171 178.476 176.300 0.009 0.000 1.067 97 M CA 2.097 57.389 55.300 -0.014 0.000 1.116 97 M CB -0.219 32.398 32.600 0.027 0.000 1.348 97 M HN 0.307 nan 8.290 nan 0.000 0.407 98 A N 1.548 124.380 122.820 0.020 0.000 1.873 98 A HA -0.283 4.034 4.320 -0.005 0.000 0.218 98 A C 2.026 179.619 177.584 0.015 0.000 1.193 98 A CA 2.586 54.638 52.037 0.025 0.000 0.629 98 A CB -0.952 18.059 19.000 0.017 0.000 0.826 98 A HN 0.783 nan 8.150 nan 0.000 0.447 99 R N -0.419 120.084 120.500 0.005 0.000 2.090 99 R HA 0.109 4.447 4.340 -0.005 0.000 0.228 99 R C 1.850 178.151 176.300 0.000 0.000 1.110 99 R CA 1.541 57.645 56.100 0.006 0.000 0.973 99 R CB -0.672 29.634 30.300 0.009 0.000 0.869 99 R HN 0.428 nan 8.270 nan 0.000 0.440 100 L N 0.789 121.997 121.223 -0.024 0.000 2.141 100 L HA -0.058 4.279 4.340 -0.005 0.000 0.209 100 L C 2.425 179.275 176.870 -0.033 0.000 1.094 100 L CA 0.901 55.714 54.840 -0.045 0.000 0.763 100 L CB -0.349 41.621 42.059 -0.148 0.000 0.908 100 L HN 0.211 nan 8.230 nan 0.000 0.437 101 L N -0.465 120.745 121.223 -0.021 0.000 2.046 101 L HA -0.160 4.177 4.340 -0.005 0.000 0.208 101 L C 2.657 179.531 176.870 0.006 0.000 1.077 101 L CA 1.456 56.293 54.840 -0.006 0.000 0.747 101 L CB -1.078 41.007 42.059 0.044 0.000 0.896 101 L HN 0.310 nan 8.230 nan 0.000 0.432 102 G N -0.724 108.084 108.800 0.013 0.000 2.442 102 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.219 102 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.219 102 G C 1.508 176.416 174.900 0.014 0.000 1.141 102 G CA 0.920 46.029 45.100 0.015 0.000 0.763 102 G HN 0.480 nan 8.290 nan 0.000 0.554 103 E N -0.469 119.740 120.200 0.016 0.000 2.122 103 E HA 0.108 4.455 4.350 -0.005 0.000 0.190 103 E C 2.073 178.686 176.600 0.022 0.000 0.977 103 E CA 0.318 56.732 56.400 0.024 0.000 0.820 103 E CB -0.032 29.692 29.700 0.040 0.000 0.770 103 E HN 0.457 nan 8.360 nan 0.000 0.462 104 L N 0.529 121.759 121.223 0.011 0.000 2.781 104 L HA 0.244 4.581 4.340 -0.005 0.000 0.245 104 L C 0.101 176.962 176.870 -0.015 0.000 1.118 104 L CA -0.442 54.403 54.840 0.008 0.000 0.918 104 L CB 0.820 42.889 42.059 0.016 0.000 1.246 104 L HN 0.100 nan 8.230 nan 0.000 0.526 105 L N 0.456 121.666 121.223 -0.022 0.000 2.283 105 L HA 0.203 4.540 4.340 -0.005 0.000 0.287 105 L C 0.796 177.656 176.870 -0.018 0.000 1.073 105 L CA 0.459 55.277 54.840 -0.036 0.000 0.822 105 L CB 1.212 43.247 42.059 -0.039 0.000 1.186 105 L HN -0.184 nan 8.230 nan 0.000 0.436 106 V N 2.906 122.808 119.914 -0.020 0.000 2.331 106 V HA 0.110 4.227 4.120 -0.005 0.000 0.242 106 V C 0.959 177.049 176.094 -0.007 0.000 1.034 106 V CA 1.387 63.681 62.300 -0.010 0.000 1.027 106 V CB -0.307 31.511 31.823 -0.010 0.000 0.667 106 V HN 0.926 nan 8.190 nan 0.000 0.457 107 S N -1.068 114.624 115.700 -0.013 0.000 2.625 107 S HA 0.649 5.116 4.470 -0.005 0.000 0.271 107 S C -0.623 173.971 174.600 -0.010 0.000 1.161 107 S CA -0.083 58.114 58.200 -0.005 0.000 0.820 107 S CB 2.229 65.427 63.200 -0.003 0.000 1.137 107 S HN 0.493 nan 8.310 nan 0.000 0.470 108 T N -1.382 113.176 114.554 0.007 0.000 2.906 108 T HA 0.844 5.191 4.350 -0.005 0.000 0.295 108 T C -1.468 173.244 174.700 0.020 0.000 1.061 108 T CA -0.407 61.703 62.100 0.016 0.000 1.000 108 T CB 2.010 70.912 68.868 0.058 0.000 1.103 108 T HN 0.739 nan 8.240 nan 0.000 0.486 109 D N -0.550 119.863 120.400 0.022 0.000 2.692 109 D HA 0.458 5.095 4.640 -0.005 0.000 0.303 109 D C -1.864 174.451 176.300 0.026 0.000 1.278 109 D CA -0.106 53.907 54.000 0.020 0.000 0.852 109 D CB 2.533 43.339 40.800 0.009 0.000 1.375 109 D HN 0.930 nan 8.370 nan 0.000 0.453 110 D N -1.212 119.201 120.400 0.021 0.000 2.639 110 D HA 0.473 5.110 4.640 -0.005 0.000 0.271 110 D C -1.515 174.795 176.300 0.015 0.000 1.254 110 D CA -0.409 53.605 54.000 0.023 0.000 0.810 110 D CB 1.617 42.434 40.800 0.029 0.000 1.351 110 D HN 0.172 nan 8.370 nan 0.000 0.427 111 S N -0.302 115.407 115.700 0.015 0.000 2.605 111 S HA 0.550 5.017 4.470 -0.005 0.000 0.279 111 S C 0.408 175.014 174.600 0.011 0.000 1.166 111 S CA 0.833 59.039 58.200 0.010 0.000 0.975 111 S CB 0.607 63.811 63.200 0.008 0.000 1.111 111 S HN 1.403 nan 8.310 nan 0.000 0.465 112 G N 5.278 114.084 108.800 0.009 0.000 2.629 112 G HA2 -0.375 3.582 3.960 -0.005 0.000 0.313 112 G HA3 -0.375 3.582 3.960 -0.005 0.000 0.313 112 G C 0.553 175.459 174.900 0.010 0.000 1.217 112 G CA 0.727 45.832 45.100 0.008 0.000 0.994 112 G HN 1.401 nan 8.290 nan 0.000 0.549 113 N N 1.375 120.081 118.700 0.010 0.000 2.449 113 N HA 0.167 4.904 4.740 -0.005 0.000 0.191 113 N C 0.522 176.043 175.510 0.020 0.000 1.161 113 N CA 0.492 53.550 53.050 0.013 0.000 0.863 113 N CB -0.121 38.372 38.487 0.010 0.000 0.980 113 N HN 0.638 nan 8.380 nan 0.000 0.458 114 L N 0.574 121.810 121.223 0.021 0.000 2.341 114 L HA 0.684 5.021 4.340 -0.005 0.000 0.278 114 L C -0.230 176.662 176.870 0.038 0.000 1.005 114 L CA -1.130 53.725 54.840 0.026 0.000 0.818 114 L CB 1.876 43.945 42.059 0.015 0.000 1.259 114 L HN -0.048 nan 8.230 nan 0.000 0.418 115 A N 3.480 126.335 122.820 0.059 0.000 2.305 115 A HA 0.742 5.059 4.320 -0.005 0.000 0.322 115 A C -0.516 177.086 177.584 0.030 0.000 1.187 115 A CA -0.470 51.613 52.037 0.076 0.000 0.825 115 A CB 1.273 20.379 19.000 0.177 0.000 1.164 115 A HN 0.429 nan 8.150 nan 0.000 0.498 116 V N 3.914 123.834 119.914 0.011 0.000 2.357 116 V HA 0.359 4.476 4.120 -0.005 0.000 0.284 116 V C -0.833 175.235 176.094 -0.044 0.000 1.018 116 V CA -0.372 61.915 62.300 -0.021 0.000 0.841 116 V CB 0.883 32.699 31.823 -0.013 0.000 0.991 116 V HN 0.712 nan 8.190 nan 0.000 0.437 117 L N 6.338 127.506 121.223 -0.092 0.000 2.307 117 L HA 0.676 5.013 4.340 -0.005 0.000 0.284 117 L C 0.191 177.004 176.870 -0.095 0.000 1.023 117 L CA -0.318 54.444 54.840 -0.128 0.000 0.810 117 L CB 1.602 43.507 42.059 -0.258 0.000 1.231 117 L HN 0.461 nan 8.230 nan 0.000 0.423 118 R N 1.206 121.664 120.500 -0.070 0.000 2.589 118 R HA 0.817 5.154 4.340 -0.005 0.000 0.293 118 R C -0.191 176.080 176.300 -0.048 0.000 0.963 118 R CA -0.518 55.553 56.100 -0.049 0.000 0.905 118 R CB 1.893 32.176 30.300 -0.029 0.000 1.144 118 R HN 0.798 nan 8.270 nan 0.000 0.459 119 T N -1.195 113.337 114.554 -0.037 0.000 2.864 119 T HA 0.644 4.991 4.350 -0.005 0.000 0.289 119 T C -2.708 171.987 174.700 -0.008 0.000 1.082 119 T CA -2.257 59.828 62.100 -0.024 0.000 1.009 119 T CB 2.084 70.938 68.868 -0.024 0.000 1.234 119 T HN 0.148 nan 8.240 nan 0.000 0.526 120 P HA 0.333 nan 4.420 nan 0.000 0.270 120 P C -2.636 174.671 177.300 0.011 0.000 1.223 120 P CA -1.166 61.938 63.100 0.008 0.000 0.785 120 P CB -0.846 30.862 31.700 0.013 0.000 0.923 121 P HA -0.002 nan 4.420 nan 0.000 0.260 121 P C 1.026 178.337 177.300 0.019 0.000 1.172 121 P CA 1.655 64.763 63.100 0.012 0.000 0.760 121 P CB -0.176 31.529 31.700 0.008 0.000 0.773 122 G N 3.000 111.817 108.800 0.028 0.000 2.199 122 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.254 122 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.254 122 G C 0.966 175.902 174.900 0.060 0.000 0.982 122 G CA 0.286 45.410 45.100 0.039 0.000 0.632 122 G HN 0.705 nan 8.290 nan 0.000 0.529 123 A N 0.150 123.005 122.820 0.058 0.000 2.238 123 A HA 0.743 5.060 4.320 -0.005 0.000 0.210 123 A C 2.504 180.142 177.584 0.089 0.000 1.179 123 A CA 1.541 53.631 52.037 0.089 0.000 0.827 123 A CB -0.383 18.662 19.000 0.075 0.000 0.856 123 A HN 1.676 nan 8.150 nan 0.000 0.488 124 A N -0.431 122.418 122.820 0.048 0.000 1.933 124 A HA -0.177 4.140 4.320 -0.005 0.000 0.218 124 A C 1.877 179.440 177.584 -0.035 0.000 1.175 124 A CA 1.912 53.937 52.037 -0.021 0.000 0.628 124 A CB -0.793 18.173 19.000 -0.057 0.000 0.814 124 A HN 0.645 nan 8.150 nan 0.000 0.444 125 H N -3.150 115.944 119.070 0.041 0.000 2.387 125 H HA -0.122 4.432 4.556 -0.003 0.000 0.299 125 H C 1.883 177.272 175.328 0.102 0.000 1.090 125 H CA 2.200 58.281 56.048 0.055 0.000 1.332 125 H CB -0.158 29.634 29.762 0.052 0.000 1.386 125 H HN 0.618 nan 8.280 nan 0.000 0.516 126 Y N 0.170 120.520 120.300 0.085 0.000 2.220 126 Y HA -0.143 4.405 4.550 -0.003 0.000 0.291 126 Y C 2.185 178.090 175.900 0.008 0.000 1.129 126 Y CA 0.894 59.020 58.100 0.043 0.000 1.161 126 Y CB -0.507 37.971 38.460 0.030 0.000 0.997 126 Y HN 0.209 nan 8.280 nan 0.000 0.522 127 L N 0.485 121.662 121.223 -0.076 0.000 2.056 127 L HA -0.019 4.318 4.340 -0.005 0.000 0.207 127 L C 2.421 179.191 176.870 -0.165 0.000 1.078 127 L CA 2.104 56.836 54.840 -0.180 0.000 0.749 127 L CB -1.335 40.648 42.059 -0.127 0.000 0.901 127 L HN 0.202 nan 8.230 nan 0.000 0.433 128 A N -1.523 121.219 122.820 -0.130 0.000 1.940 128 A HA -0.254 4.063 4.320 -0.005 0.000 0.219 128 A C 2.534 180.074 177.584 -0.074 0.000 1.176 128 A CA 1.984 53.945 52.037 -0.126 0.000 0.631 128 A CB -1.175 17.722 19.000 -0.172 0.000 0.814 128 A HN 0.539 nan 8.150 nan 0.000 0.446 129 S N -0.449 115.225 115.700 -0.043 0.000 2.370 129 S HA -0.089 4.378 4.470 -0.005 0.000 0.226 129 S C 2.176 176.740 174.600 -0.061 0.000 1.033 129 S CA 1.692 59.884 58.200 -0.014 0.000 1.011 129 S CB -0.489 62.738 63.200 0.045 0.000 0.852 129 S HN 0.848 nan 8.310 nan 0.000 0.457 130 A N 1.276 124.012 122.820 -0.140 0.000 1.902 130 A HA 0.012 4.329 4.320 -0.005 0.000 0.217 130 A C 2.114 179.665 177.584 -0.055 0.000 1.181 130 A CA 1.519 53.478 52.037 -0.130 0.000 0.623 130 A CB -0.763 18.110 19.000 -0.212 0.000 0.818 130 A HN 0.631 nan 8.150 nan 0.000 0.443 131 I N -0.087 120.456 120.570 -0.044 0.000 2.179 131 I HA -0.248 3.919 4.170 -0.005 0.000 0.242 131 I C 1.935 178.071 176.117 0.031 0.000 1.088 131 I CA 1.502 62.819 61.300 0.027 0.000 1.357 131 I CB -0.566 37.443 38.000 0.015 0.000 1.051 131 I HN 0.235 nan 8.210 nan 0.000 0.409 132 D N 0.906 121.310 120.400 0.005 0.000 2.116 132 D HA -0.185 4.452 4.640 -0.005 0.000 0.193 132 D C 2.345 178.652 176.300 0.013 0.000 0.998 132 D CA 1.379 55.387 54.000 0.013 0.000 0.836 132 D CB -0.277 40.529 40.800 0.010 0.000 0.951 132 D HN 0.287 nan 8.370 nan 0.000 0.449 133 R N 0.377 120.879 120.500 0.004 0.000 2.115 133 R HA 0.052 4.389 4.340 -0.005 0.000 0.230 133 R C 2.227 178.530 176.300 0.006 0.000 1.111 133 R CA 0.953 57.055 56.100 0.004 0.000 0.976 133 R CB -0.154 30.143 30.300 -0.003 0.000 0.870 133 R HN 0.087 nan 8.270 nan 0.000 0.445 134 A N 1.126 123.952 122.820 0.010 0.000 2.019 134 A HA 0.065 4.383 4.320 -0.005 0.000 0.219 134 A C 1.317 178.908 177.584 0.012 0.000 1.164 134 A CA 0.967 53.012 52.037 0.013 0.000 0.644 134 A CB -0.312 18.704 19.000 0.027 0.000 0.805 134 A HN 0.370 nan 8.150 nan 0.000 0.449 135 A N -1.529 121.301 122.820 0.016 0.000 2.610 135 A HA -0.133 4.184 4.320 -0.005 0.000 0.299 135 A C 0.169 177.757 177.584 0.006 0.000 1.487 135 A CA 0.765 52.809 52.037 0.012 0.000 0.743 135 A CB -2.483 16.522 19.000 0.008 0.000 1.070 135 A HN 0.594 nan 8.150 nan 0.000 0.439 136 L N -0.680 120.548 121.223 0.009 0.000 2.455 136 L HA 0.122 4.459 4.340 -0.005 0.000 0.272 136 L C -0.668 176.194 176.870 -0.012 0.000 1.174 136 L CA -1.323 53.510 54.840 -0.011 0.000 0.869 136 L CB 0.247 42.289 42.059 -0.028 0.000 1.130 136 L HN 0.199 nan 8.230 nan 0.000 0.474 137 P HA -0.198 nan 4.420 nan 0.000 0.219 137 P C 1.108 178.396 177.300 -0.020 0.000 1.146 137 P CA 0.972 64.062 63.100 -0.017 0.000 0.808 137 P CB 0.068 31.756 31.700 -0.020 0.000 0.779 138 Q N -0.815 118.965 119.800 -0.034 0.000 2.444 138 Q HA 0.048 4.385 4.340 -0.005 0.000 0.206 138 Q C 0.070 176.059 176.000 -0.019 0.000 0.948 138 Q CA 0.661 56.442 55.803 -0.037 0.000 0.946 138 Q CB -0.336 28.361 28.738 -0.068 0.000 1.027 138 Q HN 0.101 nan 8.270 nan 0.000 0.513 139 V N 1.742 121.654 119.914 -0.003 0.000 2.384 139 V HA 0.117 4.234 4.120 -0.005 0.000 0.287 139 V C 1.185 177.293 176.094 0.023 0.000 1.020 139 V CA -0.448 61.868 62.300 0.028 0.000 0.850 139 V CB 1.734 33.595 31.823 0.064 0.000 0.987 139 V HN -0.033 nan 8.190 nan 0.000 0.436 140 V N 3.679 123.607 119.914 0.023 0.000 2.446 140 V HA 0.362 4.479 4.120 -0.005 0.000 0.244 140 V C 1.134 177.239 176.094 0.019 0.000 1.039 140 V CA 1.754 64.064 62.300 0.017 0.000 1.045 140 V CB -0.272 31.559 31.823 0.014 0.000 0.681 140 V HN 1.013 nan 8.190 nan 0.000 0.459 141 G N -0.788 108.026 108.800 0.023 0.000 2.441 141 G HA2 0.526 4.483 3.960 -0.005 0.000 0.294 141 G HA3 0.526 4.483 3.960 -0.005 0.000 0.294 141 G C -0.985 173.924 174.900 0.015 0.000 1.393 141 G CA 0.197 45.308 45.100 0.019 0.000 0.796 141 G HN 0.268 nan 8.290 nan 0.000 0.494 142 T N -1.789 112.765 114.554 -0.001 0.000 2.900 142 T HA 0.744 5.091 4.350 -0.005 0.000 0.295 142 T C -0.862 173.811 174.700 -0.044 0.000 1.044 142 T CA -0.789 61.295 62.100 -0.027 0.000 0.995 142 T CB 1.919 70.757 68.868 -0.050 0.000 1.072 142 T HN 0.576 nan 8.240 nan 0.000 0.473 143 I N 1.940 122.472 120.570 -0.063 0.000 2.436 143 I HA 0.571 4.738 4.170 -0.005 0.000 0.289 143 I C 0.353 176.376 176.117 -0.157 0.000 1.010 143 I CA -0.954 60.296 61.300 -0.083 0.000 1.098 143 I CB 1.280 39.255 38.000 -0.042 0.000 1.266 143 I HN 1.036 nan 8.210 nan 0.000 0.434 144 A N 4.887 127.521 122.820 -0.310 0.000 2.301 144 A HA 0.745 5.062 4.320 -0.005 0.000 0.298 144 A C 0.581 178.008 177.584 -0.260 0.000 1.185 144 A CA -0.069 51.706 52.037 -0.438 0.000 0.830 144 A CB 0.880 19.318 19.000 -0.937 0.000 1.112 144 A HN 0.888 nan 8.150 nan 0.000 0.508 145 G N 0.651 109.382 108.800 -0.115 0.000 3.329 145 G HA2 0.315 4.272 3.960 -0.005 0.000 0.180 145 G HA3 0.315 4.272 3.960 -0.005 0.000 0.180 145 G C 0.449 175.370 174.900 0.036 0.000 1.640 145 G CA 0.883 45.978 45.100 -0.008 0.000 1.018 145 G HN 0.646 nan 8.290 nan 0.000 0.581 146 D N -1.423 118.995 120.400 0.029 0.000 2.615 146 D HA 0.043 4.680 4.640 -0.005 0.000 0.259 146 D C 1.103 177.416 176.300 0.022 0.000 0.999 146 D CA 1.088 55.114 54.000 0.044 0.000 0.938 146 D CB 0.361 41.181 40.800 0.034 0.000 1.121 146 D HN 0.295 nan 8.370 nan 0.000 0.487 147 D N -1.342 119.059 120.400 0.002 0.000 2.540 147 D HA 0.176 4.814 4.640 -0.005 0.000 0.229 147 D C -0.625 175.660 176.300 -0.026 0.000 1.250 147 D CA -0.120 53.875 54.000 -0.007 0.000 0.817 147 D CB 0.451 41.249 40.800 -0.003 0.000 1.060 147 D HN -0.094 nan 8.370 nan 0.000 0.508 148 T N 0.464 114.995 114.554 -0.038 0.000 2.952 148 T HA 0.559 4.906 4.350 -0.005 0.000 0.305 148 T C -0.573 174.078 174.700 -0.082 0.000 1.064 148 T CA -0.552 61.516 62.100 -0.054 0.000 1.008 148 T CB 1.837 70.682 68.868 -0.038 0.000 1.078 148 T HN 0.020 nan 8.240 nan 0.000 0.459 149 I N 2.777 123.285 120.570 -0.104 0.000 2.465 149 I HA 0.445 4.612 4.170 -0.005 0.000 0.291 149 I C -1.029 175.027 176.117 -0.102 0.000 1.014 149 I CA -1.095 60.127 61.300 -0.129 0.000 1.093 149 I CB 1.864 39.757 38.000 -0.179 0.000 1.267 149 I HN 0.295 nan 8.210 nan 0.000 0.431 150 L N 7.812 128.988 121.223 -0.079 0.000 2.264 150 L HA 0.478 4.815 4.340 -0.005 0.000 0.289 150 L C -0.501 176.347 176.870 -0.038 0.000 1.044 150 L CA -0.246 54.566 54.840 -0.047 0.000 0.807 150 L CB 1.408 43.449 42.059 -0.030 0.000 1.192 150 L HN 0.300 nan 8.230 nan 0.000 0.425 151 V N 6.057 125.965 119.914 -0.010 0.000 2.357 151 V HA 0.383 4.500 4.120 -0.005 0.000 0.284 151 V C -0.192 175.936 176.094 0.056 0.000 1.018 151 V CA -0.849 61.474 62.300 0.038 0.000 0.841 151 V CB 1.635 33.528 31.823 0.116 0.000 0.991 151 V HN 0.442 nan 8.190 nan 0.000 0.437 152 V N 4.722 124.661 119.914 0.042 0.000 2.408 152 V HA 0.564 4.681 4.120 -0.005 0.000 0.267 152 V C 0.819 176.936 176.094 0.038 0.000 1.047 152 V CA -0.315 62.004 62.300 0.033 0.000 0.937 152 V CB 1.241 33.076 31.823 0.019 0.000 0.999 152 V HN 0.977 nan 8.190 nan 0.000 0.472 153 A N 5.571 128.411 122.820 0.033 0.000 2.388 153 A HA 0.517 4.834 4.320 -0.005 0.000 0.257 153 A C 0.412 178.003 177.584 0.011 0.000 1.095 153 A CA -0.434 51.617 52.037 0.022 0.000 0.791 153 A CB 0.185 19.195 19.000 0.016 0.000 1.029 153 A HN 0.858 nan 8.150 nan 0.000 0.489 154 R N 2.081 122.584 120.500 0.004 0.000 2.267 154 R HA 0.179 4.516 4.340 -0.005 0.000 0.319 154 R C -0.391 175.907 176.300 -0.004 0.000 1.067 154 R CA -0.168 55.932 56.100 -0.000 0.000 0.936 154 R CB 0.276 30.574 30.300 -0.003 0.000 1.006 154 R HN 0.837 nan 8.270 nan 0.000 0.452 155 E N 5.414 125.613 120.200 -0.002 0.000 2.481 155 E HA -0.048 4.299 4.350 -0.005 0.000 0.263 155 E C -1.513 175.083 176.600 -0.007 0.000 0.992 155 E CA -0.963 55.435 56.400 -0.004 0.000 0.938 155 E CB 0.564 30.263 29.700 -0.002 0.000 0.933 155 E HN 0.551 nan 8.360 nan 0.000 0.453 156 P HA 0.014 nan 4.420 nan 0.000 0.262 156 P C -0.387 176.907 177.300 -0.010 0.000 1.304 156 P CA -0.001 63.094 63.100 -0.008 0.000 0.859 156 P CB 0.295 31.990 31.700 -0.008 0.000 1.310 157 T N 1.530 116.075 114.554 -0.013 0.000 2.928 157 T HA 0.219 4.566 4.350 -0.005 0.000 0.305 157 T C 0.855 175.549 174.700 -0.010 0.000 1.035 157 T CA 0.360 62.449 62.100 -0.018 0.000 1.145 157 T CB 0.417 69.269 68.868 -0.027 0.000 0.963 157 T HN 0.272 nan 8.240 nan 0.000 0.545 158 T N 0.141 114.690 114.554 -0.009 0.000 2.927 158 T HA 0.520 4.867 4.350 -0.005 0.000 0.281 158 T C 1.810 176.514 174.700 0.006 0.000 0.998 158 T CA -0.430 61.670 62.100 -0.001 0.000 1.019 158 T CB 1.305 70.173 68.868 -0.000 0.000 1.061 158 T HN 0.497 nan 8.240 nan 0.000 0.518 159 G N 0.366 109.176 108.800 0.016 0.000 2.469 159 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.219 159 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.219 159 G C 1.739 176.659 174.900 0.033 0.000 1.150 159 G CA 0.911 46.029 45.100 0.031 0.000 0.763 159 G HN 1.124 nan 8.290 nan 0.000 0.561 160 A N 0.251 123.083 122.820 0.019 0.000 1.902 160 A HA -0.086 4.231 4.320 -0.005 0.000 0.217 160 A C 2.352 179.942 177.584 0.009 0.000 1.181 160 A CA 2.000 54.047 52.037 0.017 0.000 0.623 160 A CB -0.417 18.589 19.000 0.010 0.000 0.818 160 A HN 0.477 nan 8.150 nan 0.000 0.443 161 Q N -0.521 119.276 119.800 -0.004 0.000 2.050 161 Q HA -0.057 4.280 4.340 -0.005 0.000 0.202 161 Q C 2.123 178.093 176.000 -0.050 0.000 0.980 161 Q CA 1.342 57.130 55.803 -0.025 0.000 0.840 161 Q CB -0.293 28.427 28.738 -0.029 0.000 0.898 161 Q HN 0.654 nan 8.270 nan 0.000 0.424 162 L N 0.124 121.323 121.223 -0.041 0.000 2.017 162 L HA -0.227 4.110 4.340 -0.005 0.000 0.208 162 L C 2.495 179.358 176.870 -0.013 0.000 1.073 162 L CA 1.074 55.862 54.840 -0.087 0.000 0.745 162 L CB -0.608 41.463 42.059 0.020 0.000 0.894 162 L HN 0.270 nan 8.230 nan 0.000 0.432 163 A N 0.078 122.963 122.820 0.109 0.000 1.917 163 A HA -0.198 4.119 4.320 -0.005 0.000 0.219 163 A C 2.341 179.990 177.584 0.109 0.000 1.182 163 A CA 1.935 54.074 52.037 0.171 0.000 0.633 163 A CB -1.333 17.731 19.000 0.105 0.000 0.819 163 A HN 0.494 nan 8.150 nan 0.000 0.448 164 G N -0.943 107.878 108.800 0.035 0.000 2.418 164 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.217 164 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.217 164 G C 1.586 176.477 174.900 -0.014 0.000 1.158 164 G CA 1.301 46.408 45.100 0.011 0.000 0.771 164 G HN 0.408 nan 8.290 nan 0.000 0.545 165 M N -0.158 119.390 119.600 -0.086 0.000 2.080 165 M HA -0.027 4.451 4.480 -0.005 0.000 0.260 165 M C 2.321 178.544 176.300 -0.128 0.000 1.068 165 M CA 1.476 56.679 55.300 -0.161 0.000 1.109 165 M CB -0.693 31.726 32.600 -0.301 0.000 1.342 165 M HN 0.206 nan 8.290 nan 0.000 0.405 166 F N 0.952 120.894 119.950 -0.013 0.000 2.134 166 F HA -0.178 4.346 4.527 -0.004 0.000 0.299 166 F C 2.503 178.295 175.800 -0.013 0.000 1.097 166 F CA 1.841 59.832 58.000 -0.015 0.000 1.264 166 F CB -1.137 37.853 39.000 -0.017 0.000 1.001 166 F HN 0.261 nan 8.300 nan 0.000 0.479 167 E N 0.481 120.788 120.200 0.178 0.000 2.118 167 E HA -0.215 4.132 4.350 -0.005 0.000 0.195 167 E C 1.677 178.313 176.600 0.061 0.000 0.992 167 E CA 1.933 58.390 56.400 0.096 0.000 0.804 167 E CB -0.446 29.294 29.700 0.068 0.000 0.741 167 E HN 0.490 nan 8.360 nan 0.000 0.458 168 N N -0.852 117.874 118.700 0.043 0.000 2.290 168 N HA 0.017 4.754 4.740 -0.005 0.000 0.179 168 N C 1.626 177.151 175.510 0.025 0.000 1.016 168 N CA 0.422 53.486 53.050 0.022 0.000 0.871 168 N CB 0.049 38.537 38.487 0.002 0.000 0.987 168 N HN 0.138 nan 8.380 nan 0.000 0.431 169 L N 1.398 122.642 121.223 0.035 0.000 2.131 169 L HA -0.082 4.255 4.340 -0.005 0.000 0.210 169 L C 1.441 178.340 176.870 0.048 0.000 1.092 169 L CA 0.525 55.388 54.840 0.039 0.000 0.759 169 L CB -0.354 41.740 42.059 0.058 0.000 0.903 169 L HN 0.252 nan 8.230 nan 0.000 0.435 170 R N 0.000 120.537 120.500 0.061 0.000 2.786 170 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 170 R CA 0.000 56.128 56.100 0.046 0.000 0.921 170 R CB 0.000 30.326 30.300 0.043 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535