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 3dqv_1_A DATA FIRST_RESID 99 DATA SEQUENCE GSXLIKVKTL TGKEIEIDIE PTDKVERIKE RVEEKEGIPP QQQRLIYSGK DATA SEQUENCE QXNDEKTAAD YKIXGGSVLH LVLALRGG 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 99 G HA2 0.000 nan 3.960 nan 0.000 0.000 99 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 99 G C 0.000 174.896 174.900 -0.007 0.000 0.000 99 G CA 0.000 45.096 45.100 -0.007 0.000 0.000 103 I N 0.800 121.356 120.570 -0.023 0.000 3.474 103 I HA 0.797 4.968 4.170 0.001 0.000 0.294 103 I C -0.833 175.269 176.117 -0.025 0.000 1.185 103 I CA -0.769 60.514 61.300 -0.028 0.000 1.003 103 I CB 2.095 40.065 38.000 -0.050 0.000 1.327 103 I HN 0.593 nan 8.210 nan 0.000 0.541 104 K N 1.247 121.631 120.400 -0.026 0.000 2.502 104 K HA 0.666 4.986 4.320 0.001 0.000 0.257 104 K C -1.367 175.206 176.600 -0.044 0.000 0.938 104 K CA -0.909 55.359 56.287 -0.031 0.000 0.819 104 K CB 2.376 34.859 32.500 -0.028 0.000 1.333 104 K HN 0.618 nan 8.250 nan 0.000 0.434 105 V N -1.293 118.590 119.914 -0.052 0.000 2.409 105 V HA 0.505 4.626 4.120 0.001 0.000 0.291 105 V C -0.499 175.535 176.094 -0.099 0.000 1.020 105 V CA -0.746 61.513 62.300 -0.069 0.000 0.848 105 V CB 1.330 33.127 31.823 -0.043 0.000 0.990 105 V HN 0.815 nan 8.190 nan 0.000 0.430 106 K N 3.700 123.990 120.400 -0.184 0.000 2.211 106 K HA 0.566 4.886 4.320 0.001 0.000 0.275 106 K C 0.307 176.825 176.600 -0.136 0.000 1.024 106 K CA -0.128 56.036 56.287 -0.205 0.000 0.887 106 K CB 1.605 33.870 32.500 -0.392 0.000 1.084 106 K HN 1.074 nan 8.250 nan 0.000 0.463 107 T N 0.397 114.913 114.554 -0.064 0.000 2.923 107 T HA 0.117 4.468 4.350 0.001 0.000 0.281 107 T C 1.330 176.033 174.700 0.005 0.000 0.995 107 T CA -0.910 61.179 62.100 -0.019 0.000 0.985 107 T CB 0.841 69.702 68.868 -0.012 0.000 1.114 107 T HN 0.468 nan 8.240 nan 0.000 0.548 108 L N 0.793 122.029 121.223 0.022 0.000 2.064 108 L HA -0.112 4.229 4.340 0.001 0.000 0.216 108 L C 2.628 179.510 176.870 0.021 0.000 1.077 108 L CA 2.661 57.519 54.840 0.030 0.000 0.766 108 L CB -1.386 40.686 42.059 0.022 0.000 0.890 108 L HN 0.998 nan 8.230 nan 0.000 0.435 109 T N -1.434 113.126 114.554 0.010 0.000 3.051 109 T HA 0.146 4.496 4.350 0.001 0.000 0.269 109 T C 1.352 176.054 174.700 0.004 0.000 1.127 109 T CA 1.217 63.321 62.100 0.006 0.000 1.107 109 T CB -0.480 68.389 68.868 0.002 0.000 0.898 109 T HN 0.863 nan 8.240 nan 0.000 0.517 110 G N 1.053 109.853 108.800 -0.000 0.000 2.213 110 G HA2 -0.225 3.736 3.960 0.001 0.000 0.236 110 G HA3 -0.225 3.736 3.960 0.001 0.000 0.236 110 G C 0.183 175.070 174.900 -0.021 0.000 0.991 110 G CA 0.225 45.321 45.100 -0.007 0.000 0.629 110 G HN 0.673 nan 8.290 nan 0.000 0.517 111 K N 1.811 122.200 120.400 -0.019 0.000 2.430 111 K HA 0.208 4.529 4.320 0.001 0.000 0.280 111 K C 0.157 176.736 176.600 -0.035 0.000 1.063 111 K CA 0.311 56.585 56.287 -0.021 0.000 1.071 111 K CB 0.056 32.547 32.500 -0.016 0.000 0.899 111 K HN 0.509 nan 8.250 nan 0.000 0.473 112 E N 4.671 124.850 120.200 -0.035 0.000 2.266 112 E HA 0.290 4.640 4.350 0.001 0.000 0.277 112 E C -0.307 176.272 176.600 -0.034 0.000 1.018 112 E CA -0.601 55.771 56.400 -0.046 0.000 0.840 112 E CB 1.393 31.067 29.700 -0.043 0.000 1.082 112 E HN 0.487 nan 8.360 nan 0.000 0.395 113 I N 1.553 122.101 120.570 -0.037 0.000 2.498 113 I HA 0.219 4.389 4.170 0.001 0.000 0.290 113 I C -0.145 175.956 176.117 -0.026 0.000 1.032 113 I CA -0.643 60.641 61.300 -0.027 0.000 1.073 113 I CB 1.983 39.968 38.000 -0.025 0.000 1.251 113 I HN 0.452 nan 8.210 nan 0.000 0.426 114 E N 6.322 126.511 120.200 -0.020 0.000 2.216 114 E HA 0.657 5.007 4.350 0.001 0.000 0.279 114 E C -1.303 175.288 176.600 -0.016 0.000 0.997 114 E CA -0.480 55.909 56.400 -0.018 0.000 0.817 114 E CB 1.500 31.191 29.700 -0.014 0.000 1.096 114 E HN 0.456 nan 8.360 nan 0.000 0.393 115 I N 3.513 124.073 120.570 -0.018 0.000 2.619 115 I HA 0.204 4.374 4.170 0.001 0.000 0.292 115 I C -1.082 175.026 176.117 -0.016 0.000 1.100 115 I CA -0.955 60.335 61.300 -0.016 0.000 1.043 115 I CB 2.094 40.083 38.000 -0.018 0.000 1.239 115 I HN 0.507 nan 8.210 nan 0.000 0.420 116 D N 8.126 128.519 120.400 -0.013 0.000 2.274 116 D HA 0.601 5.241 4.640 0.001 0.000 0.239 116 D C -0.395 175.898 176.300 -0.012 0.000 1.104 116 D CA -0.148 53.845 54.000 -0.012 0.000 0.840 116 D CB 2.278 43.072 40.800 -0.009 0.000 1.100 116 D HN 0.432 nan 8.370 nan 0.000 0.477 117 I N -2.585 117.976 120.570 -0.014 0.000 3.458 117 I HA 0.535 4.705 4.170 0.001 0.000 0.316 117 I C -1.150 174.959 176.117 -0.013 0.000 1.202 117 I CA -1.115 60.178 61.300 -0.013 0.000 0.929 117 I CB 2.420 40.411 38.000 -0.016 0.000 1.340 117 I HN -0.080 nan 8.210 nan 0.000 0.481 118 E N 1.913 122.106 120.200 -0.011 0.000 2.227 118 E HA 0.365 4.716 4.350 0.001 0.000 0.268 118 E C -2.203 174.389 176.600 -0.013 0.000 0.907 118 E CA -2.129 54.265 56.400 -0.011 0.000 0.786 118 E CB 1.908 31.603 29.700 -0.008 0.000 1.191 118 E HN 0.442 nan 8.360 nan 0.000 0.411 119 P HA -0.132 nan 4.420 nan 0.000 0.226 119 P C 0.784 178.076 177.300 -0.014 0.000 1.146 119 P CA 1.258 64.348 63.100 -0.016 0.000 0.773 119 P CB 0.159 31.850 31.700 -0.015 0.000 0.772 120 T N -5.733 108.814 114.554 -0.011 0.000 3.060 120 T HA 0.088 4.439 4.350 0.001 0.000 0.249 120 T C 0.703 175.399 174.700 -0.006 0.000 1.079 120 T CA -0.329 61.764 62.100 -0.010 0.000 1.013 120 T CB -0.385 68.478 68.868 -0.009 0.000 0.975 120 T HN -0.079 nan 8.240 nan 0.000 0.518 121 D N 2.420 122.818 120.400 -0.005 0.000 2.455 121 D HA 0.164 4.804 4.640 0.001 0.000 0.241 121 D C 0.003 176.308 176.300 0.007 0.000 1.138 121 D CA 0.351 54.350 54.000 -0.001 0.000 0.877 121 D CB 0.905 41.703 40.800 -0.003 0.000 1.187 121 D HN 0.391 nan 8.370 nan 0.000 0.451 122 K N 1.084 121.491 120.400 0.012 0.000 2.098 122 K HA 0.131 4.451 4.320 0.001 0.000 0.257 122 K C 1.491 178.111 176.600 0.033 0.000 0.999 122 K CA -0.713 55.588 56.287 0.024 0.000 0.924 122 K CB 1.688 34.200 32.500 0.020 0.000 1.028 122 K HN 0.214 nan 8.250 nan 0.000 0.466 123 V N -0.483 119.466 119.914 0.058 0.000 2.515 123 V HA -0.213 3.908 4.120 0.001 0.000 0.250 123 V C 1.897 178.009 176.094 0.032 0.000 1.058 123 V CA 1.943 64.274 62.300 0.052 0.000 1.064 123 V CB -0.547 31.325 31.823 0.081 0.000 0.675 123 V HN 0.967 nan 8.190 nan 0.000 0.461 124 E N 0.839 121.059 120.200 0.033 0.000 2.219 124 E HA -0.327 4.023 4.350 0.001 0.000 0.198 124 E C 2.365 178.973 176.600 0.014 0.000 0.998 124 E CA 1.799 58.213 56.400 0.022 0.000 0.818 124 E CB -0.172 29.541 29.700 0.021 0.000 0.741 124 E HN 0.746 nan 8.360 nan 0.000 0.477 125 R N 0.073 120.581 120.500 0.013 0.000 2.173 125 R HA 0.075 4.415 4.340 0.001 0.000 0.208 125 R C 2.315 178.617 176.300 0.004 0.000 1.035 125 R CA 0.369 56.474 56.100 0.007 0.000 1.004 125 R CB 0.072 30.376 30.300 0.005 0.000 0.917 125 R HN 0.225 nan 8.270 nan 0.000 0.462 126 I N 0.942 121.515 120.570 0.005 0.000 2.252 126 I HA -0.222 3.948 4.170 0.001 0.000 0.245 126 I C 1.901 178.017 176.117 -0.002 0.000 1.102 126 I CA 1.196 62.495 61.300 -0.002 0.000 1.385 126 I CB -0.284 37.713 38.000 -0.004 0.000 1.064 126 I HN 0.112 nan 8.210 nan 0.000 0.414 127 K N 0.594 120.996 120.400 0.002 0.000 2.211 127 K HA -0.242 4.078 4.320 0.001 0.000 0.204 127 K C 1.946 178.547 176.600 0.001 0.000 1.047 127 K CA 1.410 57.697 56.287 0.001 0.000 0.935 127 K CB -0.115 32.388 32.500 0.005 0.000 0.728 127 K HN 0.424 nan 8.250 nan 0.000 0.452 128 E N 0.883 121.084 120.200 0.001 0.000 2.021 128 E HA -0.085 4.266 4.350 0.001 0.000 0.189 128 E C 1.913 178.512 176.600 -0.002 0.000 0.980 128 E CA 0.516 56.916 56.400 0.001 0.000 0.803 128 E CB 0.202 29.902 29.700 0.002 0.000 0.766 128 E HN 0.140 nan 8.360 nan 0.000 0.449 129 R N 0.064 120.562 120.500 -0.003 0.000 2.200 129 R HA -0.107 4.233 4.340 0.001 0.000 0.234 129 R C 2.200 178.497 176.300 -0.006 0.000 1.127 129 R CA 0.809 56.906 56.100 -0.005 0.000 0.989 129 R CB -0.024 30.273 30.300 -0.006 0.000 0.869 129 R HN 0.149 nan 8.270 nan 0.000 0.459 130 V N 0.518 120.428 119.914 -0.006 0.000 2.488 130 V HA -0.173 3.948 4.120 0.001 0.000 0.246 130 V C 2.227 178.318 176.094 -0.006 0.000 1.046 130 V CA 1.620 63.916 62.300 -0.007 0.000 1.053 130 V CB -0.296 31.522 31.823 -0.008 0.000 0.679 130 V HN 0.357 nan 8.190 nan 0.000 0.458 131 E N 0.828 121.026 120.200 -0.003 0.000 2.208 131 E HA -0.239 4.112 4.350 0.001 0.000 0.193 131 E C 2.094 178.692 176.600 -0.003 0.000 0.988 131 E CA 1.260 57.658 56.400 -0.002 0.000 0.828 131 E CB 0.065 29.765 29.700 -0.001 0.000 0.763 131 E HN 0.874 nan 8.360 nan 0.000 0.478 132 E N 0.109 120.307 120.200 -0.003 0.000 2.285 132 E HA -0.109 4.242 4.350 0.001 0.000 0.194 132 E C 1.798 178.396 176.600 -0.004 0.000 0.997 132 E CA 0.511 56.910 56.400 -0.003 0.000 0.845 132 E CB 0.070 29.768 29.700 -0.003 0.000 0.782 132 E HN 0.075 nan 8.360 nan 0.000 0.491 133 K N -0.056 120.341 120.400 -0.005 0.000 2.242 133 K HA 0.090 4.411 4.320 0.001 0.000 0.200 133 K C 0.271 176.867 176.600 -0.006 0.000 1.050 133 K CA 0.527 56.811 56.287 -0.006 0.000 0.981 133 K CB 0.521 33.016 32.500 -0.008 0.000 0.795 133 K HN 0.048 nan 8.250 nan 0.000 0.477 134 E N -1.152 119.045 120.200 -0.006 0.000 2.369 134 E HA 0.174 4.525 4.350 0.001 0.000 0.270 134 E C 0.284 176.882 176.600 -0.004 0.000 0.909 134 E CA -0.526 55.871 56.400 -0.005 0.000 0.775 134 E CB 1.545 31.241 29.700 -0.006 0.000 1.270 134 E HN 0.129 nan 8.360 nan 0.000 0.445 135 G N 1.106 109.904 108.800 -0.003 0.000 2.708 135 G HA2 -0.055 3.905 3.960 0.001 0.000 0.210 135 G HA3 -0.055 3.905 3.960 0.001 0.000 0.210 135 G C 0.700 175.600 174.900 -0.001 0.000 1.141 135 G CA 0.006 45.105 45.100 -0.002 0.000 0.788 135 G HN 0.417 nan 8.290 nan 0.000 0.531 136 I N 1.930 122.499 120.570 -0.001 0.000 2.662 136 I HA 0.083 4.254 4.170 0.001 0.000 0.285 136 I C -2.126 173.991 176.117 0.000 0.000 1.161 136 I CA -1.502 59.798 61.300 -0.000 0.000 1.415 136 I CB 0.891 38.890 38.000 -0.001 0.000 1.385 136 I HN -0.077 nan 8.210 nan 0.000 0.552 137 P HA 0.184 nan 4.420 nan 0.000 0.280 137 P C -2.033 175.269 177.300 0.002 0.000 1.244 137 P CA -1.468 61.633 63.100 0.002 0.000 0.784 137 P CB 0.512 32.214 31.700 0.002 0.000 0.913 138 P HA -0.289 nan 4.420 nan 0.000 0.218 138 P C 1.316 178.619 177.300 0.005 0.000 1.152 138 P CA 1.885 64.988 63.100 0.004 0.000 0.857 138 P CB -0.329 31.374 31.700 0.005 0.000 0.787 139 Q N -0.618 119.185 119.800 0.005 0.000 2.234 139 Q HA -0.188 4.152 4.340 0.001 0.000 0.206 139 Q C 1.601 177.604 176.000 0.005 0.000 0.980 139 Q CA 1.137 56.943 55.803 0.005 0.000 0.869 139 Q CB -0.872 27.869 28.738 0.005 0.000 0.912 139 Q HN 0.456 nan 8.270 nan 0.000 0.436 140 Q N 0.418 120.220 119.800 0.004 0.000 2.280 140 Q HA 0.107 4.448 4.340 0.001 0.000 0.201 140 Q C -0.270 175.733 176.000 0.005 0.000 0.890 140 Q CA -0.044 55.762 55.803 0.004 0.000 0.947 140 Q CB 0.547 29.288 28.738 0.004 0.000 1.081 140 Q HN 0.420 nan 8.270 nan 0.000 0.502 141 Q N 0.943 120.746 119.800 0.005 0.000 2.271 141 Q HA 0.448 4.788 4.340 0.001 0.000 0.258 141 Q C -0.633 175.370 176.000 0.005 0.000 0.936 141 Q CA -0.205 55.601 55.803 0.005 0.000 0.909 141 Q CB 1.568 30.308 28.738 0.004 0.000 1.253 141 Q HN 0.020 nan 8.270 nan 0.000 0.440 142 R N 2.590 123.093 120.500 0.006 0.000 2.483 142 R HA 0.448 4.789 4.340 0.001 0.000 0.303 142 R C -1.042 175.261 176.300 0.004 0.000 0.987 142 R CA -0.500 55.601 56.100 0.002 0.000 0.881 142 R CB 1.350 31.651 30.300 0.003 0.000 1.177 142 R HN 0.462 nan 8.270 nan 0.000 0.451 143 L N 4.810 126.027 121.223 -0.010 0.000 2.289 143 L HA 0.551 4.892 4.340 0.001 0.000 0.285 143 L C -0.323 176.535 176.870 -0.021 0.000 1.049 143 L CA -0.725 54.111 54.840 -0.007 0.000 0.804 143 L CB 1.302 43.344 42.059 -0.027 0.000 1.195 143 L HN 0.483 nan 8.230 nan 0.000 0.428 144 I N 3.425 124.018 120.570 0.038 0.000 2.439 144 I HA 0.254 4.425 4.170 0.001 0.000 0.285 144 I C -1.190 174.994 176.117 0.111 0.000 1.021 144 I CA -0.346 60.968 61.300 0.023 0.000 1.091 144 I CB 1.632 39.630 38.000 -0.004 0.000 1.242 144 I HN 0.354 nan 8.210 nan 0.000 0.439 145 Y N 5.710 125.951 120.300 -0.097 0.000 2.328 145 Y HA 0.411 4.961 4.550 0.000 0.000 0.333 145 Y C 0.580 176.454 175.900 -0.043 0.000 0.958 145 Y CA -0.897 57.175 58.100 -0.046 0.000 1.167 145 Y CB 1.451 39.867 38.460 -0.074 0.000 1.151 145 Y HN 0.640 nan 8.280 nan 0.000 0.470 146 S N 3.895 119.284 115.700 -0.519 0.000 3.783 146 S HA -0.180 4.291 4.470 0.001 0.000 0.360 146 S C 1.192 175.677 174.600 -0.191 0.000 1.006 146 S CA 1.116 59.077 58.200 -0.398 0.000 1.115 146 S CB -1.755 61.182 63.200 -0.438 0.000 0.893 146 S HN 1.996 nan 8.310 nan 0.000 0.475 147 G N -0.287 108.414 108.800 -0.166 0.000 2.238 147 G HA2 -0.376 3.584 3.960 0.001 0.000 0.270 147 G HA3 -0.376 3.584 3.960 0.001 0.000 0.270 147 G C 0.036 174.893 174.900 -0.073 0.000 0.977 147 G CA 1.149 46.180 45.100 -0.114 0.000 0.639 147 G HN 0.570 nan 8.290 nan 0.000 0.544 148 K N 0.740 121.102 120.400 -0.064 0.000 2.138 148 K HA 0.468 4.788 4.320 0.001 0.000 0.263 148 K C 0.778 177.325 176.600 -0.090 0.000 0.965 148 K CA -0.435 55.831 56.287 -0.035 0.000 0.868 148 K CB 1.358 33.876 32.500 0.031 0.000 1.083 148 K HN 0.488 nan 8.250 nan 0.000 0.443 152 D N 1.302 121.750 120.400 0.081 0.000 2.103 152 D HA -0.146 4.494 4.640 0.001 0.000 0.190 152 D C 0.318 176.654 176.300 0.060 0.000 0.997 152 D CA 1.644 55.681 54.000 0.061 0.000 0.833 152 D CB 0.172 40.995 40.800 0.038 0.000 0.961 152 D HN 0.613 nan 8.370 nan 0.000 0.447 153 E N 0.500 120.729 120.200 0.050 0.000 2.651 153 E HA 0.074 4.424 4.350 0.001 0.000 0.236 153 E C -0.419 176.198 176.600 0.029 0.000 1.422 153 E CA 0.353 56.773 56.400 0.033 0.000 1.534 153 E CB -0.174 29.540 29.700 0.022 0.000 1.381 153 E HN 0.163 nan 8.360 nan 0.000 0.435 154 K N -1.278 119.152 120.400 0.051 0.000 2.466 154 K HA 0.475 4.796 4.320 0.001 0.000 0.260 154 K C -0.513 176.109 176.600 0.037 0.000 1.011 154 K CA -0.869 55.429 56.287 0.019 0.000 0.871 154 K CB 2.091 34.586 32.500 -0.008 0.000 1.404 154 K HN -0.111 nan 8.250 nan 0.000 0.450 155 T N 0.175 114.721 114.554 -0.013 0.000 2.952 155 T HA 0.281 4.632 4.350 0.001 0.000 0.286 155 T C 1.103 175.823 174.700 0.033 0.000 1.024 155 T CA -0.465 61.639 62.100 0.007 0.000 1.029 155 T CB 1.662 70.518 68.868 -0.021 0.000 1.094 155 T HN 0.679 nan 8.240 nan 0.000 0.515 156 A N 0.892 123.732 122.820 0.034 0.000 1.972 156 A HA 0.109 4.430 4.320 0.001 0.000 0.219 156 A C 2.424 180.009 177.584 0.001 0.000 1.169 156 A CA 1.733 53.788 52.037 0.030 0.000 0.635 156 A CB -1.135 17.855 19.000 -0.017 0.000 0.810 156 A HN 0.920 nan 8.150 nan 0.000 0.446 157 A N 0.393 123.201 122.820 -0.020 0.000 1.933 157 A HA -0.192 4.129 4.320 0.001 0.000 0.218 157 A C 1.656 179.207 177.584 -0.054 0.000 1.175 157 A CA 1.997 54.015 52.037 -0.030 0.000 0.628 157 A CB -0.673 18.309 19.000 -0.031 0.000 0.814 157 A HN 0.529 nan 8.150 nan 0.000 0.444 158 D N -1.450 118.883 120.400 -0.112 0.000 2.117 158 D HA -0.124 4.517 4.640 0.001 0.000 0.197 158 D C 0.522 176.665 176.300 -0.263 0.000 0.987 158 D CA 1.201 55.059 54.000 -0.236 0.000 0.829 158 D CB -0.319 40.239 40.800 -0.403 0.000 0.961 158 D HN 0.657 nan 8.370 nan 0.000 0.460 159 Y N 0.933 121.236 120.300 0.005 0.000 2.881 159 Y HA 0.148 4.698 4.550 0.001 0.000 0.369 159 Y C 0.210 176.125 175.900 0.025 0.000 1.066 159 Y CA -0.529 57.595 58.100 0.040 0.000 1.616 159 Y CB -0.063 38.416 38.460 0.031 0.000 1.436 159 Y HN -0.273 nan 8.280 nan 0.000 0.505 160 K N 0.451 120.915 120.400 0.107 0.000 3.196 160 K HA -0.255 4.066 4.320 0.001 0.000 0.261 160 K C 0.178 176.806 176.600 0.046 0.000 0.872 160 K CA 0.681 57.020 56.287 0.087 0.000 0.645 160 K CB -1.464 31.116 32.500 0.133 0.000 1.433 160 K HN 0.620 nan 8.250 nan 0.000 0.471 164 G N 1.034 109.842 108.800 0.014 0.000 3.327 164 G HA2 0.365 4.326 3.960 0.001 0.000 0.240 164 G HA3 0.365 4.326 3.960 0.001 0.000 0.240 164 G C 0.673 175.591 174.900 0.030 0.000 1.222 164 G CA 1.138 46.247 45.100 0.015 0.000 0.871 164 G HN 0.752 nan 8.290 nan 0.000 0.525 165 S N -0.055 115.668 115.700 0.038 0.000 2.642 165 S HA 0.091 4.561 4.470 0.001 0.000 0.308 165 S C 0.580 175.231 174.600 0.085 0.000 1.255 165 S CA -0.247 58.006 58.200 0.088 0.000 1.057 165 S CB 0.330 63.533 63.200 0.005 0.000 0.785 165 S HN 0.122 nan 8.310 nan 0.000 0.500 166 V N 7.492 127.513 119.914 0.177 0.000 2.432 166 V HA 0.370 4.491 4.120 0.001 0.000 0.275 166 V C 0.278 176.500 176.094 0.212 0.000 1.043 166 V CA -0.494 61.876 62.300 0.116 0.000 0.925 166 V CB 0.901 32.761 31.823 0.061 0.000 0.985 166 V HN 0.681 nan 8.190 nan 0.000 0.466 167 L N 4.492 125.763 121.223 0.079 0.000 2.317 167 L HA 0.542 4.883 4.340 0.001 0.000 0.281 167 L C -0.593 176.283 176.870 0.010 0.000 1.024 167 L CA -0.724 54.187 54.840 0.119 0.000 0.810 167 L CB 1.454 43.527 42.059 0.023 0.000 1.240 167 L HN 0.638 nan 8.230 nan 0.000 0.427 168 H N 2.793 121.894 119.070 0.052 0.000 2.552 168 H HA 0.285 4.842 4.556 0.001 0.000 0.311 168 H C -0.486 174.844 175.328 0.004 0.000 1.071 168 H CA -0.421 55.639 56.048 0.020 0.000 1.307 168 H CB 1.457 31.224 29.762 0.009 0.000 1.416 168 H HN 0.241 nan 8.280 nan 0.000 0.464 169 L N 5.799 127.054 121.223 0.054 0.000 2.288 169 L HA 0.300 4.641 4.340 0.001 0.000 0.283 169 L C -1.145 175.755 176.870 0.049 0.000 1.072 169 L CA -0.339 54.522 54.840 0.036 0.000 0.862 169 L CB -0.003 42.059 42.059 0.004 0.000 1.245 169 L HN 0.378 nan 8.230 nan 0.000 0.432 170 V N 6.604 126.550 119.914 0.052 0.000 2.333 170 V HA 0.297 4.418 4.120 0.001 0.000 0.274 170 V C 0.659 176.766 176.094 0.021 0.000 1.028 170 V CA -0.681 61.642 62.300 0.040 0.000 0.851 170 V CB 1.064 32.907 31.823 0.034 0.000 1.000 170 V HN 0.633 nan 8.190 nan 0.000 0.456 171 L N 3.771 125.004 121.223 0.017 0.000 2.492 171 L HA 0.287 4.627 4.340 0.001 0.000 0.280 171 L C 1.041 177.916 176.870 0.008 0.000 1.240 171 L CA 0.310 55.157 54.840 0.010 0.000 0.831 171 L CB 0.227 42.291 42.059 0.009 0.000 1.100 171 L HN 0.730 nan 8.230 nan 0.000 0.505 172 A N 1.941 124.765 122.820 0.006 0.000 2.340 172 A HA 0.437 4.758 4.320 0.001 0.000 0.268 172 A C 0.920 178.506 177.584 0.004 0.000 1.100 172 A CA -0.507 51.533 52.037 0.005 0.000 0.803 172 A CB 0.469 19.472 19.000 0.004 0.000 1.043 172 A HN 0.777 nan 8.150 nan 0.000 0.488 173 L N 1.013 122.238 121.223 0.003 0.000 2.044 173 L HA -0.046 4.295 4.340 0.001 0.000 0.205 173 L C 1.920 178.791 176.870 0.002 0.000 1.075 173 L CA 0.776 55.617 54.840 0.002 0.000 0.747 173 L CB -0.457 41.603 42.059 0.001 0.000 0.903 173 L HN 0.596 nan 8.230 nan 0.000 0.435 174 R N 1.111 121.612 120.500 0.002 0.000 2.328 174 R HA 0.119 4.459 4.340 0.001 0.000 0.206 174 R C 0.558 176.860 176.300 0.003 0.000 0.990 174 R CA 0.194 56.296 56.100 0.003 0.000 1.085 174 R CB -0.625 29.677 30.300 0.003 0.000 0.998 174 R HN 0.260 nan 8.270 nan 0.000 0.484 175 G N 0.083 108.885 108.800 0.003 0.000 3.565 175 G HA2 0.482 4.442 3.960 0.001 0.000 0.346 175 G HA3 0.482 4.442 3.960 0.001 0.000 0.346 175 G C 0.218 175.120 174.900 0.003 0.000 1.363 175 G CA 0.175 45.276 45.100 0.003 0.000 1.134 175 G HN 0.340 nan 8.290 nan 0.000 0.471 176 G N 0.000 108.802 108.800 0.003 0.000 5.446 176 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 176 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 176 G CA 0.000 45.101 45.100 0.002 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925