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 2zfz_1_D 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 3.961 3.960 0.001 0.000 0.244 92 G C 0.000 174.901 174.900 0.002 0.000 0.946 92 G CA 0.000 45.103 45.100 0.004 0.000 0.502 93 G N 1.439 110.241 108.800 0.003 0.000 2.459 93 G HA2 -0.147 3.813 3.960 0.001 0.000 0.217 93 G HA3 -0.147 3.813 3.960 0.001 0.000 0.217 93 G C 1.948 176.849 174.900 0.002 0.000 1.183 93 G CA 2.801 47.902 45.100 0.001 0.000 0.776 93 G HN 0.853 nan 8.290 nan 0.000 0.552 94 T N -1.172 113.386 114.554 0.007 0.000 2.821 94 T HA -0.062 4.289 4.350 0.001 0.000 0.267 94 T C 1.815 176.522 174.700 0.010 0.000 1.046 94 T CA 1.607 63.714 62.100 0.013 0.000 1.139 94 T CB -0.206 68.669 68.868 0.011 0.000 0.871 94 T HN 0.148 nan 8.240 nan 0.000 0.454 95 D N 1.213 121.616 120.400 0.005 0.000 2.117 95 D HA -0.028 4.612 4.640 0.001 0.000 0.198 95 D C 2.318 178.617 176.300 -0.002 0.000 0.982 95 D CA 0.895 54.898 54.000 0.004 0.000 0.828 95 D CB -0.284 40.518 40.800 0.004 0.000 0.967 95 D HN 0.396 nan 8.370 nan 0.000 0.464 96 R N 0.438 120.933 120.500 -0.008 0.000 2.083 96 R HA -0.109 4.232 4.340 0.001 0.000 0.237 96 R C 2.374 178.648 176.300 -0.045 0.000 1.137 96 R CA 1.160 57.245 56.100 -0.024 0.000 0.951 96 R CB -0.274 30.009 30.300 -0.028 0.000 0.851 96 R HN 0.116 nan 8.270 nan 0.000 0.434 97 M N -0.044 119.535 119.600 -0.035 0.000 2.080 97 M HA -0.198 4.283 4.480 0.001 0.000 0.260 97 M C 2.125 178.420 176.300 -0.008 0.000 1.068 97 M CA 2.271 57.551 55.300 -0.033 0.000 1.109 97 M CB -0.230 32.376 32.600 0.010 0.000 1.342 97 M HN 0.331 nan 8.290 nan 0.000 0.405 98 A N 0.450 123.279 122.820 0.015 0.000 1.908 98 A HA -0.239 4.081 4.320 0.001 0.000 0.218 98 A C 2.187 179.777 177.584 0.011 0.000 1.181 98 A CA 2.048 54.101 52.037 0.027 0.000 0.627 98 A CB -0.867 18.148 19.000 0.024 0.000 0.818 98 A HN 0.664 nan 8.150 nan 0.000 0.445 99 R N -0.334 120.165 120.500 -0.001 0.000 2.080 99 R HA -0.096 4.244 4.340 0.001 0.000 0.236 99 R C 1.946 178.239 176.300 -0.013 0.000 1.137 99 R CA 1.818 57.917 56.100 -0.003 0.000 0.943 99 R CB -0.425 29.874 30.300 -0.001 0.000 0.846 99 R HN 0.525 nan 8.270 nan 0.000 0.431 100 L N 0.690 121.886 121.223 -0.045 0.000 2.201 100 L HA -0.136 4.205 4.340 0.001 0.000 0.212 100 L C 2.343 179.179 176.870 -0.057 0.000 1.105 100 L CA 0.639 55.435 54.840 -0.072 0.000 0.775 100 L CB -0.288 41.658 42.059 -0.189 0.000 0.913 100 L HN 0.269 nan 8.230 nan 0.000 0.440 101 L N -0.304 120.893 121.223 -0.042 0.000 2.046 101 L HA -0.136 4.205 4.340 0.001 0.000 0.208 101 L C 2.690 179.557 176.870 -0.005 0.000 1.077 101 L CA 1.520 56.344 54.840 -0.027 0.000 0.747 101 L CB -1.064 41.010 42.059 0.024 0.000 0.896 101 L HN 0.298 nan 8.230 nan 0.000 0.432 102 G N -0.615 108.189 108.800 0.007 0.000 2.418 102 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 102 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 102 G C 1.440 176.346 174.900 0.010 0.000 1.158 102 G CA 0.548 45.655 45.100 0.012 0.000 0.771 102 G HN 0.428 nan 8.290 nan 0.000 0.545 103 E N -0.280 119.926 120.200 0.010 0.000 2.112 103 E HA 0.089 4.440 4.350 0.001 0.000 0.190 103 E C 2.241 178.854 176.600 0.020 0.000 0.979 103 E CA 0.465 56.877 56.400 0.020 0.000 0.814 103 E CB -0.003 29.717 29.700 0.033 0.000 0.762 103 E HN 0.405 nan 8.360 nan 0.000 0.460 104 L N 0.321 121.548 121.223 0.008 0.000 2.672 104 L HA 0.204 4.544 4.340 0.001 0.000 0.236 104 L C 0.640 177.503 176.870 -0.012 0.000 1.092 104 L CA -0.236 54.608 54.840 0.007 0.000 0.887 104 L CB 0.475 42.540 42.059 0.009 0.000 1.168 104 L HN 0.016 nan 8.230 nan 0.000 0.502 105 L N 0.631 121.841 121.223 -0.021 0.000 2.418 105 L HA 0.036 4.377 4.340 0.001 0.000 0.274 105 L C 1.155 178.020 176.870 -0.009 0.000 1.135 105 L CA -0.234 54.591 54.840 -0.024 0.000 0.870 105 L CB 1.676 43.724 42.059 -0.019 0.000 1.154 105 L HN -0.062 nan 8.230 nan 0.000 0.462 106 V N 1.908 121.816 119.914 -0.010 0.000 2.575 106 V HA 0.012 4.132 4.120 0.001 0.000 0.242 106 V C 0.778 176.872 176.094 -0.001 0.000 1.045 106 V CA 1.239 63.537 62.300 -0.003 0.000 1.065 106 V CB 0.604 32.425 31.823 -0.004 0.000 0.717 106 V HN 0.928 nan 8.190 nan 0.000 0.467 107 S N -1.033 114.665 115.700 -0.004 0.000 2.615 107 S HA 0.605 5.075 4.470 0.001 0.000 0.269 107 S C -0.638 173.965 174.600 0.004 0.000 1.161 107 S CA -0.094 58.108 58.200 0.003 0.000 0.817 107 S CB 2.166 65.368 63.200 0.003 0.000 1.131 107 S HN 0.385 nan 8.310 nan 0.000 0.467 108 T N -1.119 113.447 114.554 0.019 0.000 2.907 108 T HA 0.859 5.209 4.350 0.001 0.000 0.292 108 T C -1.339 173.380 174.700 0.031 0.000 1.043 108 T CA -0.389 61.730 62.100 0.033 0.000 1.003 108 T CB 1.951 70.863 68.868 0.073 0.000 1.084 108 T HN 0.758 nan 8.240 nan 0.000 0.483 109 D N -0.574 119.846 120.400 0.034 0.000 2.779 109 D HA 0.427 5.067 4.640 0.001 0.000 0.331 109 D C -1.907 174.413 176.300 0.033 0.000 1.331 109 D CA -0.127 53.890 54.000 0.027 0.000 0.866 109 D CB 2.402 43.211 40.800 0.015 0.000 1.409 109 D HN 0.919 nan 8.370 nan 0.000 0.486 110 D N -1.158 119.257 120.400 0.025 0.000 2.623 110 D HA 0.456 5.097 4.640 0.001 0.000 0.241 110 D C -1.517 174.793 176.300 0.017 0.000 1.241 110 D CA -0.424 53.592 54.000 0.026 0.000 0.788 110 D CB 1.664 42.481 40.800 0.028 0.000 1.413 110 D HN 0.146 nan 8.370 nan 0.000 0.429 111 S N 0.110 115.819 115.700 0.016 0.000 2.689 111 S HA 0.574 5.044 4.470 0.001 0.000 0.274 111 S C 0.450 175.056 174.600 0.011 0.000 1.176 111 S CA 0.775 58.982 58.200 0.011 0.000 1.014 111 S CB 0.625 63.830 63.200 0.008 0.000 1.071 111 S HN 1.297 nan 8.310 nan 0.000 0.478 112 G N 5.290 114.095 108.800 0.009 0.000 2.629 112 G HA2 -0.374 3.587 3.960 0.001 0.000 0.313 112 G HA3 -0.374 3.587 3.960 0.001 0.000 0.313 112 G C 0.513 175.419 174.900 0.009 0.000 1.217 112 G CA 0.718 45.822 45.100 0.007 0.000 0.994 112 G HN 1.349 nan 8.290 nan 0.000 0.549 113 N N 1.363 120.069 118.700 0.010 0.000 2.370 113 N HA 0.201 4.942 4.740 0.001 0.000 0.198 113 N C 0.501 176.023 175.510 0.020 0.000 1.156 113 N CA 0.475 53.533 53.050 0.012 0.000 0.839 113 N CB -0.167 38.326 38.487 0.010 0.000 0.989 113 N HN 0.650 nan 8.380 nan 0.000 0.468 114 L N 0.407 121.643 121.223 0.022 0.000 2.341 114 L HA 0.688 5.028 4.340 0.001 0.000 0.278 114 L C -0.185 176.710 176.870 0.042 0.000 1.005 114 L CA -1.231 53.627 54.840 0.030 0.000 0.818 114 L CB 1.861 43.931 42.059 0.019 0.000 1.259 114 L HN -0.038 nan 8.230 nan 0.000 0.418 115 A N 3.424 126.285 122.820 0.068 0.000 2.290 115 A HA 0.703 5.024 4.320 0.001 0.000 0.310 115 A C -0.456 177.158 177.584 0.050 0.000 1.202 115 A CA -0.433 51.659 52.037 0.092 0.000 0.837 115 A CB 1.047 20.172 19.000 0.209 0.000 1.139 115 A HN 0.429 nan 8.150 nan 0.000 0.509 116 V N 4.265 124.197 119.914 0.031 0.000 2.384 116 V HA 0.384 4.504 4.120 0.001 0.000 0.287 116 V C -0.254 175.832 176.094 -0.014 0.000 1.020 116 V CA -0.225 62.074 62.300 -0.001 0.000 0.850 116 V CB 1.006 32.828 31.823 0.000 0.000 0.987 116 V HN 0.747 nan 8.190 nan 0.000 0.436 117 L N 5.781 126.972 121.223 -0.054 0.000 2.329 117 L HA 0.678 5.018 4.340 0.001 0.000 0.279 117 L C -0.098 176.731 176.870 -0.068 0.000 1.014 117 L CA -0.707 54.084 54.840 -0.080 0.000 0.814 117 L CB 2.066 44.018 42.059 -0.178 0.000 1.257 117 L HN 0.556 nan 8.230 nan 0.000 0.424 118 R N 1.078 121.549 120.500 -0.048 0.000 2.562 118 R HA 0.641 4.981 4.340 0.001 0.000 0.298 118 R C -0.355 175.924 176.300 -0.035 0.000 0.961 118 R CA -0.587 55.492 56.100 -0.036 0.000 0.881 118 R CB 2.314 32.602 30.300 -0.020 0.000 1.159 118 R HN 0.714 nan 8.270 nan 0.000 0.450 119 T N -0.591 113.946 114.554 -0.029 0.000 2.910 119 T HA 0.579 4.930 4.350 0.001 0.000 0.287 119 T C -2.593 172.106 174.700 -0.003 0.000 1.050 119 T CA -2.520 59.570 62.100 -0.017 0.000 1.011 119 T CB 1.922 70.781 68.868 -0.016 0.000 1.195 119 T HN 0.164 nan 8.240 nan 0.000 0.540 120 P HA 0.288 nan 4.420 nan 0.000 0.270 120 P C -2.587 174.721 177.300 0.013 0.000 1.223 120 P CA -1.041 62.065 63.100 0.010 0.000 0.785 120 P CB -0.813 30.897 31.700 0.016 0.000 0.923 121 P HA -0.041 nan 4.420 nan 0.000 0.260 121 P C 1.032 178.344 177.300 0.020 0.000 1.172 121 P CA 1.836 64.943 63.100 0.013 0.000 0.760 121 P CB -0.212 31.493 31.700 0.009 0.000 0.773 122 G N 3.090 111.907 108.800 0.029 0.000 2.234 122 G HA2 -0.340 3.621 3.960 0.001 0.000 0.260 122 G HA3 -0.340 3.621 3.960 0.001 0.000 0.260 122 G C 1.011 175.949 174.900 0.062 0.000 0.987 122 G CA 0.318 45.443 45.100 0.042 0.000 0.625 122 G HN 0.710 nan 8.290 nan 0.000 0.532 123 A N 0.263 123.119 122.820 0.059 0.000 2.218 123 A HA 0.717 5.037 4.320 0.001 0.000 0.209 123 A C 2.566 180.206 177.584 0.093 0.000 1.168 123 A CA 1.629 53.723 52.037 0.095 0.000 0.804 123 A CB -0.469 18.583 19.000 0.086 0.000 0.834 123 A HN 1.734 nan 8.150 nan 0.000 0.482 124 A N -0.239 122.605 122.820 0.040 0.000 1.892 124 A HA -0.249 4.072 4.320 0.001 0.000 0.218 124 A C 2.038 179.580 177.584 -0.069 0.000 1.188 124 A CA 1.737 53.747 52.037 -0.045 0.000 0.631 124 A CB -0.991 17.950 19.000 -0.098 0.000 0.822 124 A HN 0.649 nan 8.150 nan 0.000 0.447 125 H N -2.837 116.257 119.070 0.040 0.000 2.387 125 H HA -0.160 4.396 4.556 0.001 0.000 0.299 125 H C 1.977 177.361 175.328 0.094 0.000 1.090 125 H CA 1.955 58.032 56.048 0.049 0.000 1.332 125 H CB -0.304 29.486 29.762 0.047 0.000 1.386 125 H HN 0.779 nan 8.280 nan 0.000 0.516 126 Y N 0.634 120.980 120.300 0.076 0.000 2.220 126 Y HA -0.187 4.363 4.550 0.000 0.000 0.291 126 Y C 2.538 178.438 175.900 -0.001 0.000 1.129 126 Y CA 0.569 58.690 58.100 0.035 0.000 1.161 126 Y CB -0.031 38.443 38.460 0.024 0.000 0.997 126 Y HN 0.058 nan 8.280 nan 0.000 0.522 127 L N 0.805 121.977 121.223 -0.085 0.000 2.056 127 L HA -0.056 4.285 4.340 0.001 0.000 0.207 127 L C 2.421 179.181 176.870 -0.182 0.000 1.078 127 L CA 2.105 56.826 54.840 -0.199 0.000 0.749 127 L CB -1.253 40.721 42.059 -0.143 0.000 0.901 127 L HN 0.239 nan 8.230 nan 0.000 0.433 128 A N -1.511 121.227 122.820 -0.136 0.000 1.933 128 A HA -0.216 4.104 4.320 0.001 0.000 0.218 128 A C 2.506 180.042 177.584 -0.080 0.000 1.175 128 A CA 1.807 53.765 52.037 -0.133 0.000 0.628 128 A CB -1.146 17.759 19.000 -0.159 0.000 0.814 128 A HN 0.545 nan 8.150 nan 0.000 0.444 129 S N -0.256 115.421 115.700 -0.038 0.000 2.359 129 S HA -0.172 4.299 4.470 0.001 0.000 0.223 129 S C 2.205 176.771 174.600 -0.058 0.000 1.039 129 S CA 1.949 60.141 58.200 -0.013 0.000 1.042 129 S CB -0.533 62.690 63.200 0.039 0.000 0.915 129 S HN 0.880 nan 8.310 nan 0.000 0.439 130 A N 1.218 123.959 122.820 -0.131 0.000 1.877 130 A HA -0.024 4.296 4.320 0.001 0.000 0.216 130 A C 2.145 179.685 177.584 -0.073 0.000 1.186 130 A CA 1.636 53.596 52.037 -0.129 0.000 0.620 130 A CB -0.841 18.032 19.000 -0.211 0.000 0.822 130 A HN 0.634 nan 8.150 nan 0.000 0.443 131 I N -0.019 120.500 120.570 -0.083 0.000 2.127 131 I HA -0.282 3.889 4.170 0.001 0.000 0.241 131 I C 2.010 178.128 176.117 0.002 0.000 1.075 131 I CA 1.652 62.932 61.300 -0.033 0.000 1.334 131 I CB -0.615 37.324 38.000 -0.101 0.000 1.040 131 I HN 0.260 nan 8.210 nan 0.000 0.405 132 D N 0.857 121.249 120.400 -0.014 0.000 2.116 132 D HA -0.200 4.440 4.640 0.001 0.000 0.193 132 D C 2.322 178.627 176.300 0.009 0.000 0.998 132 D CA 1.446 55.448 54.000 0.004 0.000 0.836 132 D CB -0.306 40.497 40.800 0.005 0.000 0.951 132 D HN 0.344 nan 8.370 nan 0.000 0.449 133 R N 0.307 120.807 120.500 0.000 0.000 2.189 133 R HA 0.121 4.462 4.340 0.001 0.000 0.218 133 R C 2.146 178.450 176.300 0.007 0.000 1.074 133 R CA 0.796 56.898 56.100 0.003 0.000 0.991 133 R CB -0.047 30.250 30.300 -0.003 0.000 0.883 133 R HN 0.079 nan 8.270 nan 0.000 0.457 134 A N 1.280 124.107 122.820 0.011 0.000 2.066 134 A HA 0.165 4.486 4.320 0.001 0.000 0.218 134 A C 1.315 178.913 177.584 0.023 0.000 1.157 134 A CA 0.739 52.788 52.037 0.021 0.000 0.670 134 A CB -0.163 18.860 19.000 0.038 0.000 0.804 134 A HN 0.309 nan 8.150 nan 0.000 0.453 135 A N -1.149 121.687 122.820 0.025 0.000 2.560 135 A HA -0.141 4.180 4.320 0.001 0.000 0.299 135 A C 0.188 177.785 177.584 0.022 0.000 1.484 135 A CA 0.784 52.834 52.037 0.022 0.000 0.749 135 A CB -2.459 16.550 19.000 0.015 0.000 1.072 135 A HN 0.580 nan 8.150 nan 0.000 0.426 136 L N 0.062 121.304 121.223 0.032 0.000 2.455 136 L HA 0.142 4.483 4.340 0.001 0.000 0.272 136 L C -0.281 176.594 176.870 0.009 0.000 1.174 136 L CA -1.119 53.732 54.840 0.018 0.000 0.869 136 L CB 0.217 42.290 42.059 0.024 0.000 1.130 136 L HN 0.318 nan 8.230 nan 0.000 0.474 137 P HA -0.144 nan 4.420 nan 0.000 0.222 137 P C 0.718 178.015 177.300 -0.006 0.000 1.147 137 P CA 1.014 64.112 63.100 -0.004 0.000 0.790 137 P CB 0.264 31.958 31.700 -0.009 0.000 0.780 138 Q N -0.520 119.271 119.800 -0.014 0.000 2.320 138 Q HA 0.160 4.501 4.340 0.001 0.000 0.201 138 Q C 0.059 176.059 176.000 -0.000 0.000 0.910 138 Q CA -0.091 55.702 55.803 -0.017 0.000 0.946 138 Q CB 0.308 29.022 28.738 -0.040 0.000 1.062 138 Q HN 0.152 nan 8.270 nan 0.000 0.503 139 V N 1.058 120.984 119.914 0.020 0.000 2.334 139 V HA 0.126 4.247 4.120 0.001 0.000 0.281 139 V C 1.343 177.457 176.094 0.035 0.000 1.016 139 V CA -0.149 62.179 62.300 0.048 0.000 0.832 139 V CB 1.686 33.565 31.823 0.094 0.000 0.999 139 V HN -0.074 nan 8.190 nan 0.000 0.439 140 V N 4.255 124.186 119.914 0.029 0.000 2.379 140 V HA 0.223 4.343 4.120 0.001 0.000 0.245 140 V C 1.210 177.317 176.094 0.022 0.000 1.044 140 V CA 1.964 64.276 62.300 0.021 0.000 1.036 140 V CB -0.493 31.340 31.823 0.017 0.000 0.664 140 V HN 1.004 nan 8.190 nan 0.000 0.453 141 G N -1.046 107.770 108.800 0.026 0.000 2.342 141 G HA2 0.511 4.471 3.960 0.001 0.000 0.297 141 G HA3 0.511 4.471 3.960 0.001 0.000 0.297 141 G C -0.895 174.015 174.900 0.016 0.000 1.313 141 G CA 0.185 45.297 45.100 0.021 0.000 0.830 141 G HN 0.303 nan 8.290 nan 0.000 0.506 142 T N -2.122 112.432 114.554 0.000 0.000 2.906 142 T HA 0.761 5.111 4.350 0.001 0.000 0.295 142 T C -0.939 173.741 174.700 -0.033 0.000 1.061 142 T CA -0.672 61.413 62.100 -0.024 0.000 1.000 142 T CB 2.030 70.866 68.868 -0.054 0.000 1.103 142 T HN 1.163 nan 8.240 nan 0.000 0.486 143 I N 1.650 122.189 120.570 -0.053 0.000 2.498 143 I HA 0.721 4.891 4.170 0.001 0.000 0.290 143 I C -0.608 175.424 176.117 -0.142 0.000 1.032 143 I CA -1.074 60.186 61.300 -0.067 0.000 1.073 143 I CB 1.519 39.501 38.000 -0.030 0.000 1.251 143 I HN 1.084 nan 8.210 nan 0.000 0.426 144 A N 5.026 127.681 122.820 -0.275 0.000 2.312 144 A HA 0.799 5.119 4.320 0.001 0.000 0.326 144 A C 0.137 177.533 177.584 -0.313 0.000 1.172 144 A CA 0.035 51.808 52.037 -0.440 0.000 0.821 144 A CB 1.289 19.728 19.000 -0.934 0.000 1.166 144 A HN 0.899 nan 8.150 nan 0.000 0.493 145 G N 0.133 108.838 108.800 -0.159 0.000 3.434 145 G HA2 0.327 4.287 3.960 0.001 0.000 0.192 145 G HA3 0.327 4.287 3.960 0.001 0.000 0.192 145 G C 0.430 175.345 174.900 0.025 0.000 1.704 145 G CA 0.966 46.051 45.100 -0.024 0.000 0.936 145 G HN 0.646 nan 8.290 nan 0.000 0.623 146 D N -1.192 119.224 120.400 0.026 0.000 2.490 146 D HA 0.051 4.692 4.640 0.001 0.000 0.244 146 D C 1.138 177.450 176.300 0.021 0.000 0.979 146 D CA 1.179 55.207 54.000 0.047 0.000 0.924 146 D CB 0.384 41.207 40.800 0.038 0.000 1.075 146 D HN 0.291 nan 8.370 nan 0.000 0.488 147 D N -1.480 118.919 120.400 -0.001 0.000 2.539 147 D HA 0.154 4.794 4.640 0.001 0.000 0.232 147 D C -0.520 175.763 176.300 -0.028 0.000 1.256 147 D CA -0.069 53.926 54.000 -0.009 0.000 0.810 147 D CB 0.294 41.093 40.800 -0.002 0.000 1.090 147 D HN -0.082 nan 8.370 nan 0.000 0.519 148 T N 0.502 115.030 114.554 -0.042 0.000 2.893 148 T HA 0.649 4.999 4.350 0.001 0.000 0.291 148 T C -0.395 174.252 174.700 -0.088 0.000 1.028 148 T CA -0.573 61.493 62.100 -0.055 0.000 0.995 148 T CB 1.985 70.830 68.868 -0.037 0.000 1.051 148 T HN 0.011 nan 8.240 nan 0.000 0.470 149 I N 2.571 123.082 120.570 -0.098 0.000 2.498 149 I HA 0.419 4.590 4.170 0.001 0.000 0.290 149 I C -0.828 175.236 176.117 -0.089 0.000 1.032 149 I CA -0.967 60.259 61.300 -0.122 0.000 1.073 149 I CB 1.862 39.762 38.000 -0.167 0.000 1.251 149 I HN 0.317 nan 8.210 nan 0.000 0.426 150 L N 6.402 127.583 121.223 -0.070 0.000 2.275 150 L HA 0.520 4.860 4.340 0.001 0.000 0.288 150 L C -0.523 176.328 176.870 -0.031 0.000 1.046 150 L CA -0.885 53.932 54.840 -0.038 0.000 0.805 150 L CB 1.426 43.472 42.059 -0.021 0.000 1.193 150 L HN 0.283 nan 8.230 nan 0.000 0.426 151 V N 4.419 124.333 119.914 0.001 0.000 2.370 151 V HA 0.273 4.394 4.120 0.001 0.000 0.283 151 V C 0.193 176.326 176.094 0.064 0.000 1.023 151 V CA -0.672 61.656 62.300 0.047 0.000 0.857 151 V CB 1.872 33.776 31.823 0.135 0.000 0.985 151 V HN 0.423 nan 8.190 nan 0.000 0.443 152 V N 4.844 124.786 119.914 0.047 0.000 2.385 152 V HA 0.556 4.676 4.120 0.001 0.000 0.269 152 V C 0.801 176.919 176.094 0.041 0.000 1.043 152 V CA -0.376 61.946 62.300 0.036 0.000 0.906 152 V CB 1.235 33.071 31.823 0.022 0.000 0.995 152 V HN 0.984 nan 8.190 nan 0.000 0.467 153 A N 5.615 128.456 122.820 0.035 0.000 2.388 153 A HA 0.494 4.814 4.320 0.001 0.000 0.257 153 A C 0.441 178.033 177.584 0.013 0.000 1.095 153 A CA -0.369 51.682 52.037 0.023 0.000 0.791 153 A CB 0.160 19.168 19.000 0.014 0.000 1.029 153 A HN 0.866 nan 8.150 nan 0.000 0.489 154 R N 2.039 122.543 120.500 0.007 0.000 2.298 154 R HA 0.183 4.523 4.340 0.001 0.000 0.310 154 R C -0.415 175.884 176.300 -0.002 0.000 1.068 154 R CA -0.147 55.955 56.100 0.003 0.000 0.957 154 R CB 0.310 30.611 30.300 0.001 0.000 1.003 154 R HN 0.836 nan 8.270 nan 0.000 0.454 155 E N 5.014 125.214 120.200 -0.001 0.000 2.442 155 E HA -0.030 4.321 4.350 0.001 0.000 0.262 155 E C -1.519 175.078 176.600 -0.005 0.000 1.004 155 E CA -1.133 55.266 56.400 -0.003 0.000 0.928 155 E CB 0.712 30.412 29.700 -0.001 0.000 0.937 155 E HN 0.534 nan 8.360 nan 0.000 0.446 156 P HA 0.026 nan 4.420 nan 0.000 0.262 156 P C -0.380 176.914 177.300 -0.011 0.000 1.304 156 P CA -0.021 63.074 63.100 -0.008 0.000 0.859 156 P CB 0.338 32.033 31.700 -0.008 0.000 1.310 157 T N 1.444 115.990 114.554 -0.014 0.000 2.934 157 T HA 0.224 4.575 4.350 0.001 0.000 0.306 157 T C 0.822 175.514 174.700 -0.014 0.000 1.042 157 T CA 0.453 62.541 62.100 -0.020 0.000 1.145 157 T CB 0.281 69.132 68.868 -0.028 0.000 0.982 157 T HN 0.267 nan 8.240 nan 0.000 0.544 158 T N -0.047 114.498 114.554 -0.015 0.000 2.936 158 T HA 0.543 4.894 4.350 0.001 0.000 0.282 158 T C 1.770 176.468 174.700 -0.002 0.000 1.003 158 T CA -0.441 61.655 62.100 -0.007 0.000 1.005 158 T CB 1.396 70.260 68.868 -0.007 0.000 1.097 158 T HN 0.491 nan 8.240 nan 0.000 0.532 159 G N 0.235 109.041 108.800 0.010 0.000 2.440 159 G HA2 -0.054 3.906 3.960 0.001 0.000 0.218 159 G HA3 -0.054 3.906 3.960 0.001 0.000 0.218 159 G C 1.720 176.633 174.900 0.022 0.000 1.154 159 G CA 0.824 45.939 45.100 0.025 0.000 0.767 159 G HN 1.097 nan 8.290 nan 0.000 0.552 160 A N 0.316 123.141 122.820 0.010 0.000 1.902 160 A HA -0.086 4.235 4.320 0.001 0.000 0.217 160 A C 2.341 179.919 177.584 -0.009 0.000 1.181 160 A CA 1.944 53.985 52.037 0.006 0.000 0.623 160 A CB -0.443 18.558 19.000 0.002 0.000 0.818 160 A HN 0.463 nan 8.150 nan 0.000 0.443 161 Q N -0.464 119.321 119.800 -0.025 0.000 2.050 161 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 161 Q C 2.125 178.066 176.000 -0.098 0.000 0.980 161 Q CA 1.488 57.260 55.803 -0.052 0.000 0.840 161 Q CB -0.336 28.370 28.738 -0.052 0.000 0.898 161 Q HN 0.677 nan 8.270 nan 0.000 0.424 162 L N 0.021 121.184 121.223 -0.100 0.000 2.046 162 L HA -0.186 4.154 4.340 0.001 0.000 0.208 162 L C 2.523 179.291 176.870 -0.170 0.000 1.077 162 L CA 0.974 55.683 54.840 -0.219 0.000 0.747 162 L CB -0.628 41.383 42.059 -0.081 0.000 0.896 162 L HN 0.233 nan 8.230 nan 0.000 0.432 163 A N 0.238 123.082 122.820 0.039 0.000 1.933 163 A HA -0.134 4.187 4.320 0.001 0.000 0.218 163 A C 2.372 179.998 177.584 0.070 0.000 1.175 163 A CA 1.760 53.880 52.037 0.139 0.000 0.628 163 A CB -1.157 17.902 19.000 0.098 0.000 0.814 163 A HN 0.458 nan 8.150 nan 0.000 0.444 164 G N -0.924 107.874 108.800 -0.003 0.000 2.408 164 G HA2 -0.186 3.774 3.960 0.001 0.000 0.217 164 G HA3 -0.186 3.774 3.960 0.001 0.000 0.217 164 G C 1.627 176.500 174.900 -0.044 0.000 1.150 164 G CA 1.078 46.169 45.100 -0.014 0.000 0.776 164 G HN 0.491 nan 8.290 nan 0.000 0.542 165 M N -0.520 119.001 119.600 -0.132 0.000 2.086 165 M HA 0.020 4.500 4.480 0.001 0.000 0.261 165 M C 2.246 178.466 176.300 -0.134 0.000 1.067 165 M CA 1.463 56.645 55.300 -0.196 0.000 1.116 165 M CB -0.175 32.209 32.600 -0.360 0.000 1.348 165 M HN 0.186 nan 8.290 nan 0.000 0.407 166 F N 0.869 120.811 119.950 -0.013 0.000 2.102 166 F HA -0.204 4.324 4.527 0.001 0.000 0.298 166 F C 2.468 178.260 175.800 -0.013 0.000 1.105 166 F CA 1.811 59.801 58.000 -0.016 0.000 1.239 166 F CB -1.230 37.759 39.000 -0.018 0.000 0.991 166 F HN 0.260 nan 8.300 nan 0.000 0.474 167 E N 0.545 120.843 120.200 0.164 0.000 2.085 167 E HA -0.200 4.151 4.350 0.001 0.000 0.194 167 E C 1.690 178.326 176.600 0.059 0.000 0.994 167 E CA 1.605 58.059 56.400 0.090 0.000 0.801 167 E CB -0.431 29.305 29.700 0.060 0.000 0.743 167 E HN 0.249 nan 8.360 nan 0.000 0.453 168 N N -0.332 118.393 118.700 0.042 0.000 2.467 168 N HA -0.008 4.732 4.740 0.001 0.000 0.184 168 N C 1.036 176.562 175.510 0.026 0.000 1.106 168 N CA 0.282 53.345 53.050 0.022 0.000 0.892 168 N CB 0.217 38.706 38.487 0.002 0.000 0.969 168 N HN 0.270 nan 8.380 nan 0.000 0.454 169 L N 0.407 121.660 121.223 0.049 0.000 2.558 169 L HA 0.095 4.435 4.340 0.001 0.000 0.225 169 L C 1.143 178.040 176.870 0.046 0.000 1.128 169 L CA 0.149 55.019 54.840 0.050 0.000 0.868 169 L CB 0.113 42.219 42.059 0.080 0.000 1.006 169 L HN -0.030 nan 8.230 nan 0.000 0.454 170 R N 0.000 120.527 120.500 0.045 0.000 2.786 170 R HA 0.000 4.341 4.340 0.001 0.000 0.208 170 R CA 0.000 56.119 56.100 0.032 0.000 0.921 170 R CB 0.000 30.318 30.300 0.030 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535