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 3dbh_1_L DATA FIRST_RESID 101 DATA SEQUENCE MLIKVKTLTG KEIEIDIEPT DKVERIKERV EEKEGIPPQQ QRLIYSGKQM DATA SEQUENCE NDEKTAADYK ILGGSVLHLV LRLRGG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 101 M C 0.000 176.284 176.300 -0.026 0.000 0.000 101 M CA 0.000 55.288 55.300 -0.021 0.000 0.000 101 M CB 0.000 32.585 32.600 -0.025 0.000 0.000 102 L N 6.804 128.012 121.223 -0.026 0.000 2.298 102 L HA 0.768 5.108 4.340 -0.000 0.000 0.284 102 L C -1.159 175.689 176.870 -0.036 0.000 1.013 102 L CA -0.350 54.474 54.840 -0.028 0.000 0.824 102 L CB 1.317 43.363 42.059 -0.021 0.000 1.221 102 L HN 0.657 nan 8.230 nan 0.000 0.418 103 I N 1.383 121.924 120.570 -0.048 0.000 3.023 103 I HA 0.657 4.827 4.170 -0.000 0.000 0.312 103 I C -0.656 175.427 176.117 -0.057 0.000 1.056 103 I CA -0.830 60.434 61.300 -0.061 0.000 1.033 103 I CB 1.488 39.431 38.000 -0.095 0.000 1.233 103 I HN 0.381 nan 8.210 nan 0.000 0.462 104 K N 1.256 121.619 120.400 -0.063 0.000 2.270 104 K HA 0.725 5.045 4.320 -0.000 0.000 0.255 104 K C -1.574 174.968 176.600 -0.097 0.000 0.936 104 K CA -0.974 55.272 56.287 -0.067 0.000 0.809 104 K CB 2.492 34.958 32.500 -0.057 0.000 1.131 104 K HN 0.534 nan 8.250 nan 0.000 0.427 105 V N 4.254 124.110 119.914 -0.096 0.000 2.385 105 V HA 0.232 4.352 4.120 -0.000 0.000 0.277 105 V C -0.864 175.161 176.094 -0.115 0.000 1.012 105 V CA -0.733 61.498 62.300 -0.115 0.000 0.832 105 V CB 0.948 32.723 31.823 -0.080 0.000 1.028 105 V HN 0.650 nan 8.190 nan 0.000 0.436 106 K N 3.860 124.144 120.400 -0.193 0.000 2.412 106 K HA 0.253 4.573 4.320 -0.000 0.000 0.281 106 K C 0.536 177.115 176.600 -0.035 0.000 1.027 106 K CA 0.272 56.483 56.287 -0.125 0.000 0.989 106 K CB 0.894 33.280 32.500 -0.191 0.000 0.935 106 K HN 0.824 nan 8.250 nan 0.000 0.475 107 T N 2.198 116.749 114.554 -0.005 0.000 2.732 107 T HA 0.029 4.379 4.350 -0.000 0.000 0.287 107 T C 1.206 175.929 174.700 0.038 0.000 0.993 107 T CA -0.600 61.507 62.100 0.012 0.000 0.966 107 T CB 0.460 69.331 68.868 0.005 0.000 1.047 107 T HN 0.484 nan 8.240 nan 0.000 0.527 108 L N 1.937 123.177 121.223 0.029 0.000 2.376 108 L HA 0.100 4.440 4.340 -0.000 0.000 0.219 108 L C 2.391 179.278 176.870 0.028 0.000 1.133 108 L CA 2.226 57.085 54.840 0.032 0.000 0.816 108 L CB -0.873 41.198 42.059 0.020 0.000 0.933 108 L HN 0.913 nan 8.230 nan 0.000 0.449 109 T N -4.910 109.658 114.554 0.023 0.000 3.069 109 T HA 0.391 4.741 4.350 -0.000 0.000 0.252 109 T C 1.380 176.095 174.700 0.025 0.000 1.053 109 T CA 0.336 62.448 62.100 0.019 0.000 0.964 109 T CB 0.200 69.075 68.868 0.012 0.000 1.005 109 T HN 0.479 nan 8.240 nan 0.000 0.532 110 G N 1.559 110.381 108.800 0.036 0.000 2.194 110 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.236 110 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.236 110 G C -0.019 174.896 174.900 0.025 0.000 0.987 110 G CA 0.114 45.240 45.100 0.043 0.000 0.635 110 G HN 0.834 nan 8.290 nan 0.000 0.520 111 K N 1.378 121.786 120.400 0.014 0.000 2.379 111 K HA 0.360 4.680 4.320 -0.000 0.000 0.284 111 K C 0.062 176.659 176.600 -0.006 0.000 1.044 111 K CA -0.019 56.270 56.287 0.004 0.000 0.974 111 K CB 0.353 32.853 32.500 0.001 0.000 0.962 111 K HN 0.423 nan 8.250 nan 0.000 0.474 112 E N 6.368 126.561 120.200 -0.012 0.000 2.151 112 E HA 0.261 4.611 4.350 -0.000 0.000 0.275 112 E C -0.814 175.769 176.600 -0.028 0.000 0.936 112 E CA -0.834 55.547 56.400 -0.030 0.000 0.777 112 E CB 0.835 30.514 29.700 -0.035 0.000 1.108 112 E HN 0.648 nan 8.360 nan 0.000 0.401 113 I N 1.071 121.620 120.570 -0.035 0.000 2.436 113 I HA 0.514 4.684 4.170 -0.000 0.000 0.289 113 I C -0.315 175.780 176.117 -0.036 0.000 1.010 113 I CA -0.960 60.322 61.300 -0.030 0.000 1.098 113 I CB 1.799 39.784 38.000 -0.024 0.000 1.266 113 I HN 0.514 nan 8.210 nan 0.000 0.434 114 E N 5.941 126.123 120.200 -0.030 0.000 2.383 114 E HA 0.528 4.878 4.350 -0.000 0.000 0.264 114 E C -1.152 175.429 176.600 -0.031 0.000 1.050 114 E CA -0.359 56.022 56.400 -0.032 0.000 0.896 114 E CB 1.258 30.944 29.700 -0.025 0.000 0.982 114 E HN 0.650 nan 8.360 nan 0.000 0.424 115 I N 2.320 122.869 120.570 -0.035 0.000 2.827 115 I HA 0.182 4.352 4.170 -0.000 0.000 0.298 115 I C -1.168 174.930 176.117 -0.033 0.000 1.235 115 I CA -0.886 60.394 61.300 -0.033 0.000 1.021 115 I CB 2.320 40.298 38.000 -0.038 0.000 1.259 115 I HN 0.449 nan 8.210 nan 0.000 0.427 116 D N 6.473 126.857 120.400 -0.027 0.000 2.233 116 D HA 0.668 5.308 4.640 -0.000 0.000 0.240 116 D C -0.668 175.618 176.300 -0.024 0.000 1.074 116 D CA 0.109 54.094 54.000 -0.024 0.000 0.838 116 D CB 2.232 43.021 40.800 -0.018 0.000 1.124 116 D HN 0.255 nan 8.370 nan 0.000 0.475 117 I N 1.280 121.834 120.570 -0.026 0.000 2.753 117 I HA 0.044 4.214 4.170 -0.000 0.000 0.291 117 I C -0.372 175.732 176.117 -0.022 0.000 1.425 117 I CA -0.617 60.669 61.300 -0.024 0.000 1.039 117 I CB 3.021 41.004 38.000 -0.029 0.000 1.349 117 I HN 0.150 nan 8.210 nan 0.000 0.430 118 E N 6.788 126.979 120.200 -0.016 0.000 2.331 118 E HA 0.284 4.634 4.350 -0.000 0.000 0.272 118 E C -1.855 174.738 176.600 -0.012 0.000 1.036 118 E CA -1.671 54.721 56.400 -0.013 0.000 0.864 118 E CB 1.431 31.125 29.700 -0.009 0.000 1.035 118 E HN 0.236 nan 8.360 nan 0.000 0.408 119 P HA -0.196 nan 4.420 nan 0.000 0.224 119 P C 0.759 178.059 177.300 0.001 0.000 1.138 119 P CA 1.203 64.298 63.100 -0.008 0.000 0.780 119 P CB 0.160 31.855 31.700 -0.007 0.000 0.755 120 T N -2.718 111.836 114.554 -0.000 0.000 3.065 120 T HA 0.015 4.364 4.350 -0.000 0.000 0.252 120 T C 0.237 174.941 174.700 0.007 0.000 1.099 120 T CA 0.007 62.109 62.100 0.003 0.000 1.063 120 T CB -0.600 68.268 68.868 0.000 0.000 0.948 120 T HN 0.046 nan 8.240 nan 0.000 0.506 121 D N 1.949 122.352 120.400 0.005 0.000 2.341 121 D HA 0.281 4.921 4.640 -0.000 0.000 0.245 121 D C 0.095 176.406 176.300 0.018 0.000 1.106 121 D CA -0.093 53.911 54.000 0.007 0.000 0.905 121 D CB 0.859 41.658 40.800 -0.001 0.000 1.202 121 D HN 0.222 nan 8.370 nan 0.000 0.426 122 K N 0.699 121.112 120.400 0.021 0.000 2.258 122 K HA 0.108 4.428 4.320 -0.000 0.000 0.264 122 K C 0.855 177.471 176.600 0.026 0.000 1.007 122 K CA -0.613 55.695 56.287 0.035 0.000 0.941 122 K CB 1.049 33.568 32.500 0.030 0.000 0.966 122 K HN 0.156 nan 8.250 nan 0.000 0.480 123 V N 1.791 121.728 119.914 0.039 0.000 2.380 123 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 123 V C 2.289 178.378 176.094 -0.007 0.000 1.063 123 V CA 2.044 64.343 62.300 -0.002 0.000 1.055 123 V CB -0.669 31.140 31.823 -0.023 0.000 0.657 123 V HN 0.909 nan 8.190 nan 0.000 0.455 124 E N -0.058 120.147 120.200 0.007 0.000 2.253 124 E HA -0.325 4.025 4.350 -0.000 0.000 0.202 124 E C 2.366 178.964 176.600 -0.002 0.000 1.014 124 E CA 1.884 58.287 56.400 0.004 0.000 0.823 124 E CB -0.063 29.644 29.700 0.011 0.000 0.736 124 E HN 0.547 nan 8.360 nan 0.000 0.478 125 R N -0.233 120.265 120.500 -0.004 0.000 2.175 125 R HA 0.112 4.452 4.340 -0.000 0.000 0.202 125 R C 2.399 178.690 176.300 -0.015 0.000 1.018 125 R CA 0.352 56.447 56.100 -0.008 0.000 1.029 125 R CB 0.092 30.389 30.300 -0.005 0.000 0.959 125 R HN 0.209 nan 8.270 nan 0.000 0.480 126 I N 1.101 121.658 120.570 -0.021 0.000 2.423 126 I HA -0.292 3.878 4.170 -0.000 0.000 0.254 126 I C 1.797 177.896 176.117 -0.031 0.000 1.151 126 I CA 1.423 62.703 61.300 -0.032 0.000 1.421 126 I CB -0.204 37.767 38.000 -0.048 0.000 1.079 126 I HN 0.141 nan 8.210 nan 0.000 0.431 127 K N 0.762 121.147 120.400 -0.025 0.000 2.116 127 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 127 K C 1.986 178.576 176.600 -0.016 0.000 1.052 127 K CA 0.909 57.183 56.287 -0.021 0.000 0.952 127 K CB -0.039 32.451 32.500 -0.017 0.000 0.729 127 K HN 0.320 nan 8.250 nan 0.000 0.446 128 E N 0.547 120.739 120.200 -0.013 0.000 2.085 128 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 128 E C 2.088 178.681 176.600 -0.012 0.000 0.994 128 E CA 0.912 57.306 56.400 -0.010 0.000 0.801 128 E CB 0.134 29.829 29.700 -0.008 0.000 0.743 128 E HN 0.158 nan 8.360 nan 0.000 0.453 129 R N 0.356 120.847 120.500 -0.015 0.000 2.092 129 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 129 R C 2.407 178.697 176.300 -0.018 0.000 1.119 129 R CA 0.703 56.793 56.100 -0.017 0.000 0.970 129 R CB -0.686 29.602 30.300 -0.020 0.000 0.864 129 R HN 0.130 nan 8.270 nan 0.000 0.440 130 V N 1.507 121.409 119.914 -0.020 0.000 2.307 130 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 130 V C 2.501 178.586 176.094 -0.015 0.000 1.045 130 V CA 1.910 64.198 62.300 -0.020 0.000 1.024 130 V CB -0.511 31.298 31.823 -0.023 0.000 0.651 130 V HN 0.402 nan 8.190 nan 0.000 0.449 131 E N 0.176 120.368 120.200 -0.013 0.000 2.160 131 E HA -0.312 4.038 4.350 -0.000 0.000 0.195 131 E C 2.193 178.788 176.600 -0.009 0.000 0.991 131 E CA 1.605 57.999 56.400 -0.009 0.000 0.810 131 E CB -0.099 29.596 29.700 -0.008 0.000 0.742 131 E HN 0.740 nan 8.360 nan 0.000 0.466 132 E N 0.192 120.386 120.200 -0.010 0.000 2.153 132 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 132 E C 1.677 178.272 176.600 -0.009 0.000 0.988 132 E CA 1.276 57.670 56.400 -0.009 0.000 0.811 132 E CB 0.207 29.902 29.700 -0.010 0.000 0.746 132 E HN 0.195 nan 8.360 nan 0.000 0.466 133 K N -0.627 119.766 120.400 -0.010 0.000 2.240 133 K HA 0.046 4.366 4.320 -0.000 0.000 0.202 133 K C 1.933 178.528 176.600 -0.008 0.000 1.053 133 K CA 0.412 56.693 56.287 -0.010 0.000 0.973 133 K CB 0.286 32.779 32.500 -0.012 0.000 0.924 133 K HN -0.062 nan 8.250 nan 0.000 0.477 134 E N -0.121 120.074 120.200 -0.009 0.000 2.340 134 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 134 E C 0.949 177.546 176.600 -0.005 0.000 0.996 134 E CA 0.696 57.092 56.400 -0.007 0.000 0.869 134 E CB 0.704 30.399 29.700 -0.008 0.000 0.835 134 E HN 0.490 nan 8.360 nan 0.000 0.493 135 G N 1.768 110.565 108.800 -0.005 0.000 2.132 135 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.234 135 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.234 135 G C 0.244 175.142 174.900 -0.004 0.000 0.989 135 G CA 0.191 45.289 45.100 -0.004 0.000 0.676 135 G HN 0.228 nan 8.290 nan 0.000 0.522 136 I N 1.746 122.313 120.570 -0.004 0.000 2.308 136 I HA 0.233 4.403 4.170 -0.000 0.000 0.293 136 I C -1.785 174.330 176.117 -0.004 0.000 1.078 136 I CA -2.165 59.133 61.300 -0.003 0.000 1.292 136 I CB 0.935 38.932 38.000 -0.004 0.000 1.423 136 I HN -0.133 nan 8.210 nan 0.000 0.493 137 P HA -0.037 nan 4.420 nan 0.000 0.264 137 P C -2.022 175.276 177.300 -0.003 0.000 1.179 137 P CA -0.585 62.514 63.100 -0.003 0.000 0.763 137 P CB 0.097 31.797 31.700 -0.001 0.000 0.806 138 P HA -0.130 nan 4.420 nan 0.000 0.221 138 P C 1.333 178.632 177.300 -0.003 0.000 1.150 138 P CA 1.369 64.466 63.100 -0.005 0.000 0.800 138 P CB -0.105 31.592 31.700 -0.005 0.000 0.787 139 Q N 0.525 120.324 119.800 -0.001 0.000 1.998 139 Q HA -0.248 4.092 4.340 -0.000 0.000 0.209 139 Q C 1.889 177.889 176.000 0.000 0.000 1.002 139 Q CA 1.678 57.481 55.803 0.000 0.000 0.858 139 Q CB -0.876 27.862 28.738 0.001 0.000 0.932 139 Q HN 0.495 nan 8.270 nan 0.000 0.416 140 Q N 0.769 120.569 119.800 0.000 0.000 2.344 140 Q HA 0.040 4.380 4.340 -0.000 0.000 0.212 140 Q C -0.239 175.761 176.000 0.000 0.000 0.943 140 Q CA 0.066 55.869 55.803 0.001 0.000 0.955 140 Q CB 0.119 28.858 28.738 0.001 0.000 1.000 140 Q HN 0.291 nan 8.270 nan 0.000 0.488 141 Q N 1.034 120.833 119.800 -0.002 0.000 2.235 141 Q HA 0.450 4.790 4.340 -0.000 0.000 0.256 141 Q C -0.717 175.281 176.000 -0.004 0.000 0.951 141 Q CA -0.876 54.925 55.803 -0.003 0.000 0.890 141 Q CB 1.357 30.090 28.738 -0.008 0.000 1.279 141 Q HN 0.168 nan 8.270 nan 0.000 0.444 142 R N 2.617 123.115 120.500 -0.002 0.000 2.625 142 R HA 0.387 4.727 4.340 -0.000 0.000 0.286 142 R C -1.154 175.144 176.300 -0.003 0.000 1.406 142 R CA -0.334 55.764 56.100 -0.003 0.000 1.052 142 R CB 0.395 30.697 30.300 0.003 0.000 1.203 142 R HN 0.594 nan 8.270 nan 0.000 0.502 143 L N 3.778 124.987 121.223 -0.023 0.000 2.326 143 L HA 0.539 4.879 4.340 -0.000 0.000 0.278 143 L C 0.251 177.104 176.870 -0.027 0.000 1.092 143 L CA -0.298 54.525 54.840 -0.028 0.000 0.810 143 L CB 0.897 42.915 42.059 -0.068 0.000 1.153 143 L HN 0.402 nan 8.230 nan 0.000 0.439 144 I N 3.526 124.115 120.570 0.031 0.000 2.468 144 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 144 I C -1.362 174.843 176.117 0.147 0.000 1.038 144 I CA -0.606 60.728 61.300 0.057 0.000 1.083 144 I CB 1.704 39.740 38.000 0.060 0.000 1.223 144 I HN 0.411 nan 8.210 nan 0.000 0.443 145 Y N 6.343 126.619 120.300 -0.039 0.000 2.328 145 Y HA 0.263 4.813 4.550 -0.000 0.000 0.333 145 Y C 0.701 176.628 175.900 0.045 0.000 0.958 145 Y CA -1.150 56.954 58.100 0.007 0.000 1.167 145 Y CB 1.379 39.822 38.460 -0.029 0.000 1.151 145 Y HN 0.714 nan 8.280 nan 0.000 0.470 146 S N 3.523 118.982 115.700 -0.402 0.000 3.231 146 S HA -0.145 4.325 4.470 -0.000 0.000 0.334 146 S C 1.084 175.608 174.600 -0.126 0.000 0.910 146 S CA 1.265 59.278 58.200 -0.312 0.000 1.342 146 S CB -1.927 60.990 63.200 -0.472 0.000 0.950 146 S HN 2.371 nan 8.310 nan 0.000 0.526 147 G N 2.045 110.805 108.800 -0.066 0.000 2.990 147 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.225 147 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.225 147 G C 0.182 175.094 174.900 0.020 0.000 1.304 147 G CA 0.425 45.512 45.100 -0.021 0.000 0.816 147 G HN 0.946 nan 8.290 nan 0.000 0.528 148 K N 2.597 123.034 120.400 0.061 0.000 2.451 148 K HA 0.201 4.521 4.320 -0.000 0.000 0.280 148 K C 0.929 177.565 176.600 0.060 0.000 1.020 148 K CA 0.515 56.877 56.287 0.125 0.000 1.008 148 K CB 0.676 33.362 32.500 0.310 0.000 0.917 148 K HN 0.884 nan 8.250 nan 0.000 0.478 149 Q N 2.827 122.657 119.800 0.050 0.000 2.673 149 Q HA 0.274 4.614 4.340 -0.000 0.000 0.224 149 Q C -0.396 175.581 176.000 -0.039 0.000 1.226 149 Q CA -0.317 55.486 55.803 0.000 0.000 1.019 149 Q CB 0.080 28.826 28.738 0.015 0.000 1.312 149 Q HN 0.382 nan 8.270 nan 0.000 0.566 150 M N 2.902 122.374 119.600 -0.213 0.000 2.309 150 M HA -0.190 4.290 4.480 -0.000 0.000 0.519 150 M C 0.205 176.439 176.300 -0.110 0.000 1.458 150 M CA 0.614 55.649 55.300 -0.442 0.000 0.773 150 M CB -0.233 32.039 32.600 -0.547 0.000 1.955 150 M HN 0.587 nan 8.290 nan 0.000 0.540 151 N N 4.338 123.104 118.700 0.110 0.000 2.427 151 N HA -0.051 4.689 4.740 -0.000 0.000 0.269 151 N C 0.068 175.643 175.510 0.107 0.000 1.235 151 N CA -0.077 53.059 53.050 0.144 0.000 0.934 151 N CB 0.599 39.218 38.487 0.221 0.000 1.121 151 N HN 0.550 nan 8.380 nan 0.000 0.480 152 D N 2.151 122.581 120.400 0.049 0.000 2.403 152 D HA -0.097 4.543 4.640 -0.000 0.000 0.260 152 D C 0.533 176.862 176.300 0.048 0.000 1.243 152 D CA 0.354 54.375 54.000 0.035 0.000 0.918 152 D CB 0.421 41.229 40.800 0.013 0.000 0.939 152 D HN 0.511 nan 8.370 nan 0.000 0.507 153 E N 0.236 120.480 120.200 0.072 0.000 2.406 153 E HA 0.124 4.474 4.350 -0.000 0.000 0.204 153 E C 0.566 177.210 176.600 0.073 0.000 0.820 153 E CA 0.199 56.635 56.400 0.059 0.000 1.136 153 E CB 0.450 30.179 29.700 0.048 0.000 1.129 153 E HN 0.039 nan 8.360 nan 0.000 0.530 154 K N 0.011 120.480 120.400 0.116 0.000 2.244 154 K HA 0.121 4.441 4.320 -0.000 0.000 0.242 154 K C 0.133 176.813 176.600 0.132 0.000 1.082 154 K CA 0.559 56.913 56.287 0.111 0.000 0.841 154 K CB 0.143 32.719 32.500 0.128 0.000 1.129 154 K HN 0.029 nan 8.250 nan 0.000 0.516 155 T N -1.267 113.351 114.554 0.107 0.000 2.912 155 T HA 0.385 4.735 4.350 -0.000 0.000 0.288 155 T C 0.896 175.698 174.700 0.169 0.000 1.030 155 T CA -0.130 62.031 62.100 0.102 0.000 1.020 155 T CB 1.562 70.454 68.868 0.041 0.000 1.056 155 T HN 0.518 nan 8.240 nan 0.000 0.480 156 A N 3.125 126.020 122.820 0.125 0.000 1.958 156 A HA -0.020 4.300 4.320 -0.000 0.000 0.221 156 A C 2.542 180.189 177.584 0.104 0.000 1.178 156 A CA 2.629 54.733 52.037 0.112 0.000 0.642 156 A CB -1.326 17.683 19.000 0.015 0.000 0.816 156 A HN 1.154 nan 8.150 nan 0.000 0.453 157 A N -0.002 122.849 122.820 0.053 0.000 1.883 157 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 157 A C 1.733 179.317 177.584 0.000 0.000 1.186 157 A CA 1.847 53.896 52.037 0.020 0.000 0.624 157 A CB -0.702 18.300 19.000 0.003 0.000 0.822 157 A HN 0.499 nan 8.150 nan 0.000 0.444 158 D N -1.689 118.683 120.400 -0.047 0.000 2.311 158 D HA -0.139 4.501 4.640 -0.000 0.000 0.212 158 D C 0.699 176.804 176.300 -0.325 0.000 0.972 158 D CA 1.162 55.040 54.000 -0.205 0.000 0.887 158 D CB -0.199 40.409 40.800 -0.320 0.000 0.915 158 D HN 0.716 nan 8.370 nan 0.000 0.497 159 Y N -0.144 120.177 120.300 0.034 0.000 2.507 159 Y HA 0.168 4.718 4.550 0.000 0.000 0.254 159 Y C 0.605 176.581 175.900 0.127 0.000 1.171 159 Y CA -0.250 57.904 58.100 0.090 0.000 1.238 159 Y CB 0.416 38.932 38.460 0.093 0.000 1.148 159 Y HN -0.252 nan 8.280 nan 0.000 0.525 160 K N 0.228 120.718 120.400 0.150 0.000 3.230 160 K HA -0.211 4.109 4.320 -0.000 0.000 0.285 160 K C -0.516 176.128 176.600 0.074 0.000 1.196 160 K CA 0.426 56.791 56.287 0.131 0.000 0.838 160 K CB -1.965 30.649 32.500 0.191 0.000 1.262 160 K HN 0.350 nan 8.250 nan 0.000 0.492 161 I N 2.152 122.681 120.570 -0.069 0.000 2.494 161 I HA 0.011 4.181 4.170 -0.000 0.000 0.289 161 I C 0.440 176.482 176.117 -0.124 0.000 1.106 161 I CA 0.331 61.463 61.300 -0.281 0.000 1.369 161 I CB 0.160 37.979 38.000 -0.302 0.000 1.410 161 I HN 0.082 nan 8.210 nan 0.000 0.523 162 L N 6.742 127.912 121.223 -0.089 0.000 2.442 162 L HA 0.384 4.724 4.340 -0.000 0.000 0.261 162 L C 1.235 178.089 176.870 -0.025 0.000 1.000 162 L CA -0.501 54.320 54.840 -0.031 0.000 0.882 162 L CB 1.221 43.287 42.059 0.012 0.000 1.207 162 L HN 0.860 nan 8.230 nan 0.000 0.443 163 G N 2.713 111.491 108.800 -0.037 0.000 3.567 163 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.379 163 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.379 163 G C 1.121 176.010 174.900 -0.019 0.000 2.015 163 G CA 1.180 46.264 45.100 -0.027 0.000 2.228 163 G HN 0.815 nan 8.290 nan 0.000 0.903 164 G N 0.942 109.744 108.800 0.003 0.000 2.586 164 G HA2 0.266 4.226 3.960 -0.000 0.000 0.215 164 G HA3 0.266 4.226 3.960 -0.000 0.000 0.215 164 G C 1.114 176.038 174.900 0.040 0.000 1.128 164 G CA 1.625 46.737 45.100 0.020 0.000 0.774 164 G HN 1.800 nan 8.290 nan 0.000 0.543 165 S N -0.502 115.214 115.700 0.027 0.000 2.562 165 S HA 0.410 4.880 4.470 -0.000 0.000 0.281 165 S C -0.388 174.233 174.600 0.034 0.000 1.333 165 S CA -0.608 57.634 58.200 0.070 0.000 1.052 165 S CB 2.040 65.132 63.200 -0.180 0.000 0.884 165 S HN 0.044 nan 8.310 nan 0.000 0.506 166 V N 4.361 124.370 119.914 0.158 0.000 2.349 166 V HA 0.318 4.438 4.120 -0.000 0.000 0.284 166 V C 0.119 176.242 176.094 0.048 0.000 1.014 166 V CA -0.701 61.617 62.300 0.031 0.000 0.826 166 V CB 0.842 32.657 31.823 -0.013 0.000 1.009 166 V HN 0.860 nan 8.190 nan 0.000 0.431 167 L N 4.067 125.258 121.223 -0.053 0.000 2.466 167 L HA 0.497 4.837 4.340 -0.000 0.000 0.257 167 L C -0.302 176.459 176.870 -0.182 0.000 1.189 167 L CA -0.363 54.470 54.840 -0.012 0.000 0.813 167 L CB 0.432 42.456 42.059 -0.059 0.000 1.118 167 L HN 0.632 nan 8.230 nan 0.000 0.471 168 H N 0.742 119.839 119.070 0.046 0.000 2.924 168 H HA 0.401 4.957 4.556 -0.000 0.000 0.333 168 H C -0.643 174.688 175.328 0.005 0.000 0.979 168 H CA -0.541 55.520 56.048 0.022 0.000 1.326 168 H CB 1.566 31.341 29.762 0.021 0.000 1.600 168 H HN 0.370 nan 8.280 nan 0.000 0.520 169 L N 3.144 124.431 121.223 0.106 0.000 2.473 169 L HA 0.368 4.708 4.340 -0.000 0.000 0.268 169 L C -0.199 176.711 176.870 0.067 0.000 1.215 169 L CA -0.012 54.864 54.840 0.059 0.000 0.823 169 L CB 0.643 42.722 42.059 0.033 0.000 1.099 169 L HN 0.354 nan 8.230 nan 0.000 0.483 170 V N 1.858 121.794 119.914 0.037 0.000 3.253 170 V HA 0.592 4.712 4.120 -0.000 0.000 0.300 170 V C -1.465 174.636 176.094 0.013 0.000 1.398 170 V CA -0.631 61.684 62.300 0.025 0.000 1.067 170 V CB 2.753 34.588 31.823 0.020 0.000 1.102 170 V HN 0.420 nan 8.190 nan 0.000 0.455 171 L N 1.857 123.084 121.223 0.007 0.000 2.556 171 L HA 0.645 4.985 4.340 -0.000 0.000 0.257 171 L C -0.777 176.094 176.870 0.001 0.000 0.955 171 L CA -0.353 54.489 54.840 0.005 0.000 0.850 171 L CB 2.098 44.160 42.059 0.005 0.000 1.398 171 L HN 0.760 nan 8.230 nan 0.000 0.412 172 R N 2.170 122.671 120.500 0.001 0.000 2.599 172 R HA 0.868 5.208 4.340 -0.000 0.000 0.295 172 R C -1.658 174.643 176.300 0.000 0.000 0.963 172 R CA -0.635 55.465 56.100 -0.000 0.000 0.883 172 R CB 1.465 31.765 30.300 0.000 0.000 1.171 172 R HN 0.581 nan 8.270 nan 0.000 0.450 173 L N 4.091 125.314 121.223 -0.000 0.000 2.329 173 L HA 0.510 4.850 4.340 -0.000 0.000 0.279 173 L C 1.339 178.209 176.870 0.000 0.000 1.014 173 L CA -0.634 54.206 54.840 0.000 0.000 0.814 173 L CB 1.965 44.024 42.059 -0.000 0.000 1.257 173 L HN 0.640 nan 8.230 nan 0.000 0.424 174 R N 1.707 122.207 120.500 0.001 0.000 2.066 174 R HA 0.031 4.371 4.340 -0.000 0.000 0.232 174 R C 1.044 177.345 176.300 0.000 0.000 1.131 174 R CA 0.867 56.967 56.100 0.001 0.000 0.955 174 R CB -0.241 30.059 30.300 0.001 0.000 0.851 174 R HN 0.819 nan 8.270 nan 0.000 0.432 175 G N -0.434 108.366 108.800 0.000 0.000 2.651 175 G HA2 0.457 4.417 3.960 -0.000 0.000 0.260 175 G HA3 0.457 4.417 3.960 -0.000 0.000 0.260 175 G C -0.239 174.661 174.900 -0.000 0.000 1.216 175 G CA 0.148 45.248 45.100 -0.000 0.000 0.913 175 G HN 0.393 nan 8.290 nan 0.000 0.535 176 G N 0.000 108.800 108.800 -0.000 0.000 5.446 176 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 176 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 176 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925