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 2aog_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PANIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.309 177.300 0.014 0.000 1.155 101 P CA 0.000 63.117 63.100 0.028 0.000 0.800 101 P CB 0.000 31.716 31.700 0.028 0.000 0.726 102 Q N 0.961 120.775 119.800 0.023 0.000 2.368 102 Q HA 0.618 4.955 4.340 -0.004 0.000 0.263 102 Q C -1.019 175.000 176.000 0.032 0.000 1.009 102 Q CA -0.546 55.272 55.803 0.025 0.000 0.818 102 Q CB 0.708 29.466 28.738 0.034 0.000 1.239 102 Q HN 0.365 nan 8.270 nan 0.000 0.464 103 I N 4.247 124.830 120.570 0.022 0.000 2.330 103 I HA 0.255 4.423 4.170 -0.004 0.000 0.289 103 I C 0.628 176.759 176.117 0.024 0.000 1.001 103 I CA -0.671 60.645 61.300 0.026 0.000 1.193 103 I CB 1.548 39.553 38.000 0.009 0.000 1.345 103 I HN 0.659 nan 8.210 nan 0.000 0.461 104 T N 3.646 118.235 114.554 0.058 0.000 2.788 104 T HA 0.475 4.822 4.350 -0.004 0.000 0.280 104 T C 0.434 175.114 174.700 -0.033 0.000 0.984 104 T CA -0.533 61.593 62.100 0.043 0.000 0.972 104 T CB 1.336 70.339 68.868 0.225 0.000 1.039 104 T HN 0.500 nan 8.240 nan 0.000 0.530 105 L N -0.373 120.713 121.223 -0.229 0.000 3.122 105 L HA 0.336 4.673 4.340 -0.004 0.000 0.274 105 L C 1.002 177.705 176.870 -0.279 0.000 1.222 105 L CA -0.571 54.126 54.840 -0.239 0.000 1.028 105 L CB -0.091 41.806 42.059 -0.269 0.000 1.386 105 L HN 0.759 nan 8.230 nan 0.000 0.578 106 W N 0.981 122.275 121.300 -0.009 0.000 2.402 106 W HA -0.024 4.634 4.660 -0.004 0.000 0.286 106 W C 1.112 177.625 176.519 -0.009 0.000 1.221 106 W CA 0.401 57.740 57.345 -0.010 0.000 1.257 106 W CB 0.073 29.529 29.460 -0.007 0.000 1.120 106 W HN -0.037 nan 8.180 nan 0.000 0.551 107 K N 0.211 120.715 120.400 0.174 0.000 2.306 107 K HA 0.419 4.736 4.320 -0.004 0.000 0.236 107 K C -0.010 176.613 176.600 0.038 0.000 1.013 107 K CA -1.164 55.179 56.287 0.093 0.000 0.857 107 K CB 1.466 34.021 32.500 0.092 0.000 1.214 107 K HN -0.325 nan 8.250 nan 0.000 0.449 108 R N 2.069 122.582 120.500 0.022 0.000 2.585 108 R HA 0.020 4.358 4.340 -0.004 0.000 0.275 108 R C -1.958 174.345 176.300 0.005 0.000 1.018 108 R CA -1.000 55.102 56.100 0.003 0.000 1.072 108 R CB -0.018 30.283 30.300 0.002 0.000 0.953 108 R HN 0.294 nan 8.270 nan 0.000 0.419 109 P HA 0.068 nan 4.420 nan 0.000 0.231 109 P C -0.700 176.599 177.300 -0.002 0.000 1.811 109 P CA 0.166 63.264 63.100 -0.003 0.000 1.051 109 P CB 0.076 31.767 31.700 -0.015 0.000 1.951 110 L N 2.716 123.942 121.223 0.004 0.000 2.305 110 L HA 0.424 4.761 4.340 -0.004 0.000 0.281 110 L C 0.945 177.819 176.870 0.007 0.000 1.085 110 L CA -0.667 54.175 54.840 0.004 0.000 0.813 110 L CB 1.370 43.433 42.059 0.006 0.000 1.157 110 L HN 0.108 nan 8.230 nan 0.000 0.436 111 V N -0.623 119.294 119.914 0.006 0.000 3.102 111 V HA 0.615 4.732 4.120 -0.004 0.000 0.312 111 V C -0.091 176.009 176.094 0.010 0.000 1.135 111 V CA -0.669 61.637 62.300 0.010 0.000 1.022 111 V CB 1.930 33.759 31.823 0.010 0.000 1.056 111 V HN 0.628 nan 8.190 nan 0.000 0.436 112 T N 3.979 118.541 114.554 0.015 0.000 2.856 112 T HA 0.671 5.018 4.350 -0.004 0.000 0.292 112 T C 0.036 174.745 174.700 0.016 0.000 0.980 112 T CA 0.099 62.206 62.100 0.013 0.000 1.091 112 T CB 0.602 69.478 68.868 0.013 0.000 0.936 112 T HN 0.935 nan 8.240 nan 0.000 0.503 113 I N -0.280 120.296 120.570 0.010 0.000 2.910 113 I HA 0.826 4.994 4.170 -0.004 0.000 0.310 113 I C -0.607 175.513 176.117 0.006 0.000 1.043 113 I CA -1.333 59.973 61.300 0.011 0.000 1.053 113 I CB 2.093 40.096 38.000 0.006 0.000 1.242 113 I HN 0.373 nan 8.210 nan 0.000 0.452 114 K N 4.203 124.607 120.400 0.006 0.000 2.507 114 K HA 0.688 5.005 4.320 -0.004 0.000 0.252 114 K C -1.871 174.726 176.600 -0.006 0.000 0.943 114 K CA -0.601 55.685 56.287 -0.001 0.000 0.808 114 K CB 2.061 34.562 32.500 0.001 0.000 1.142 114 K HN 0.813 nan 8.250 nan 0.000 0.426 115 I N 2.975 123.536 120.570 -0.015 0.000 2.607 115 I HA 0.387 4.555 4.170 -0.004 0.000 0.290 115 I C 0.322 176.419 176.117 -0.033 0.000 1.129 115 I CA -0.021 61.264 61.300 -0.025 0.000 1.042 115 I CB 1.816 39.798 38.000 -0.031 0.000 1.242 115 I HN 0.879 nan 8.210 nan 0.000 0.421 116 G N 4.669 113.448 108.800 -0.036 0.000 2.283 116 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.280 116 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.280 116 G C 1.030 175.914 174.900 -0.026 0.000 1.029 116 G CA 0.555 45.633 45.100 -0.037 0.000 0.840 116 G HN 2.047 nan 8.290 nan 0.000 0.505 117 G N -2.507 106.282 108.800 -0.019 0.000 2.184 117 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.264 117 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.264 117 G C 0.193 175.085 174.900 -0.013 0.000 0.975 117 G CA 1.155 46.247 45.100 -0.014 0.000 0.642 117 G HN 1.123 nan 8.290 nan 0.000 0.536 118 Q N -0.323 119.467 119.800 -0.017 0.000 2.342 118 Q HA 0.668 5.005 4.340 -0.004 0.000 0.267 118 Q C 0.481 176.474 176.000 -0.012 0.000 1.038 118 Q CA -0.620 55.174 55.803 -0.015 0.000 0.832 118 Q CB 1.678 30.404 28.738 -0.020 0.000 1.323 118 Q HN 0.404 nan 8.270 nan 0.000 0.448 119 L N 1.959 123.176 121.223 -0.009 0.000 2.349 119 L HA 0.456 4.794 4.340 -0.004 0.000 0.275 119 L C 0.339 177.205 176.870 -0.008 0.000 1.115 119 L CA -0.055 54.781 54.840 -0.006 0.000 0.820 119 L CB 0.541 42.599 42.059 -0.003 0.000 1.135 119 L HN 0.331 nan 8.230 nan 0.000 0.445 120 K N 1.875 122.271 120.400 -0.006 0.000 2.509 120 K HA 0.410 4.727 4.320 -0.004 0.000 0.266 120 K C -1.210 175.387 176.600 -0.004 0.000 0.987 120 K CA -0.897 55.385 56.287 -0.008 0.000 0.868 120 K CB 2.682 35.174 32.500 -0.013 0.000 1.421 120 K HN 0.459 nan 8.250 nan 0.000 0.444 121 E N 0.818 121.016 120.200 -0.004 0.000 2.231 121 E HA 0.603 4.950 4.350 -0.004 0.000 0.277 121 E C -1.533 175.065 176.600 -0.004 0.000 0.999 121 E CA -0.593 55.806 56.400 -0.002 0.000 0.827 121 E CB 1.443 31.142 29.700 -0.002 0.000 1.101 121 E HN 0.625 nan 8.360 nan 0.000 0.393 122 A N 3.636 126.454 122.820 -0.002 0.000 2.587 122 A HA 0.486 4.803 4.320 -0.004 0.000 0.293 122 A C -1.833 175.748 177.584 -0.005 0.000 1.087 122 A CA -0.769 51.266 52.037 -0.004 0.000 0.692 122 A CB 1.333 20.330 19.000 -0.004 0.000 1.291 122 A HN 0.543 nan 8.150 nan 0.000 0.407 123 L N 1.448 122.667 121.223 -0.007 0.000 2.275 123 L HA 0.538 4.875 4.340 -0.004 0.000 0.288 123 L C -0.660 176.203 176.870 -0.012 0.000 1.046 123 L CA -0.256 54.578 54.840 -0.010 0.000 0.805 123 L CB 0.661 42.713 42.059 -0.012 0.000 1.193 123 L HN 0.583 nan 8.230 nan 0.000 0.426 124 L N 5.052 126.266 121.223 -0.014 0.000 2.456 124 L HA 0.239 4.577 4.340 -0.004 0.000 0.277 124 L C -0.386 176.472 176.870 -0.019 0.000 1.124 124 L CA 0.071 54.901 54.840 -0.017 0.000 0.880 124 L CB 0.196 42.242 42.059 -0.022 0.000 1.192 124 L HN 0.589 nan 8.230 nan 0.000 0.463 125 D N 1.895 122.285 120.400 -0.017 0.000 2.420 125 D HA 0.103 4.740 4.640 -0.004 0.000 0.255 125 D C 1.178 177.469 176.300 -0.015 0.000 1.185 125 D CA -0.374 53.615 54.000 -0.018 0.000 0.904 125 D CB 1.382 42.172 40.800 -0.016 0.000 1.102 125 D HN 0.581 nan 8.370 nan 0.000 0.534 126 T N -0.358 114.186 114.554 -0.017 0.000 2.962 126 T HA -0.010 4.338 4.350 -0.004 0.000 0.270 126 T C 1.686 176.381 174.700 -0.009 0.000 1.088 126 T CA 0.758 62.851 62.100 -0.011 0.000 1.127 126 T CB 0.021 68.885 68.868 -0.008 0.000 0.883 126 T HN 0.295 nan 8.240 nan 0.000 0.493 127 G N 0.595 109.386 108.800 -0.015 0.000 3.088 127 G HA2 0.513 4.470 3.960 -0.004 0.000 0.212 127 G HA3 0.513 4.470 3.960 -0.004 0.000 0.212 127 G C 0.337 175.230 174.900 -0.013 0.000 1.173 127 G CA -0.004 45.087 45.100 -0.015 0.000 0.779 127 G HN 0.827 nan 8.290 nan 0.000 0.540 128 A N 0.232 123.047 122.820 -0.009 0.000 2.303 128 A HA 0.548 4.866 4.320 -0.004 0.000 0.320 128 A C 0.636 178.221 177.584 0.002 0.000 1.192 128 A CA -0.523 51.511 52.037 -0.005 0.000 0.821 128 A CB 1.036 20.033 19.000 -0.006 0.000 1.188 128 A HN 0.036 nan 8.150 nan 0.000 0.492 129 D N 0.912 121.316 120.400 0.008 0.000 2.144 129 D HA -0.051 4.586 4.640 -0.004 0.000 0.199 129 D C 0.058 176.367 176.300 0.016 0.000 0.984 129 D CA 1.629 55.637 54.000 0.013 0.000 0.834 129 D CB 0.264 41.076 40.800 0.020 0.000 0.955 129 D HN 0.639 nan 8.370 nan 0.000 0.465 130 D N -0.845 119.565 120.400 0.017 0.000 2.533 130 D HA 0.275 4.912 4.640 -0.004 0.000 0.247 130 D C -0.452 175.858 176.300 0.018 0.000 1.056 130 D CA -0.376 53.637 54.000 0.022 0.000 1.054 130 D CB 1.599 42.417 40.800 0.030 0.000 1.400 130 D HN -0.271 nan 8.370 nan 0.000 0.533 131 T N 0.573 115.140 114.554 0.022 0.000 2.767 131 T HA 0.480 4.827 4.350 -0.004 0.000 0.284 131 T C -0.238 174.475 174.700 0.022 0.000 0.973 131 T CA -0.485 61.626 62.100 0.018 0.000 0.996 131 T CB 0.913 69.793 68.868 0.020 0.000 0.927 131 T HN 0.053 nan 8.240 nan 0.000 0.456 132 V N 5.732 125.653 119.914 0.012 0.000 2.577 132 V HA 0.602 4.719 4.120 -0.004 0.000 0.303 132 V C -0.112 175.983 176.094 0.001 0.000 1.042 132 V CA -1.043 61.263 62.300 0.011 0.000 0.872 132 V CB 1.389 33.216 31.823 0.006 0.000 0.998 132 V HN 0.874 nan 8.190 nan 0.000 0.423 133 I N 0.752 121.321 120.570 -0.002 0.000 2.646 133 I HA 0.737 4.904 4.170 -0.004 0.000 0.299 133 I C 0.238 176.342 176.117 -0.021 0.000 1.036 133 I CA -0.719 60.572 61.300 -0.014 0.000 1.074 133 I CB 2.035 40.023 38.000 -0.020 0.000 1.258 133 I HN 0.846 nan 8.210 nan 0.000 0.430 134 E N 4.219 124.404 120.200 -0.025 0.000 2.422 134 E HA 0.021 4.368 4.350 -0.004 0.000 0.260 134 E C -0.606 175.971 176.600 -0.039 0.000 1.108 134 E CA -0.444 55.939 56.400 -0.029 0.000 0.943 134 E CB 0.574 30.259 29.700 -0.025 0.000 0.961 134 E HN 0.543 nan 8.360 nan 0.000 0.443 135 E N 1.885 122.060 120.200 -0.042 0.000 2.765 135 E HA -0.049 4.298 4.350 -0.004 0.000 0.256 135 E C 0.065 176.631 176.600 -0.057 0.000 0.935 135 E CA 1.006 57.374 56.400 -0.053 0.000 0.954 135 E CB -0.025 29.647 29.700 -0.047 0.000 0.908 135 E HN 0.526 nan 8.360 nan 0.000 0.500 136 M N -0.644 118.911 119.600 -0.076 0.000 2.949 136 M HA 0.360 4.837 4.480 -0.004 0.000 0.270 136 M C -0.674 175.557 176.300 -0.116 0.000 1.221 136 M CA -1.004 54.246 55.300 -0.084 0.000 0.818 136 M CB 1.882 34.430 32.600 -0.087 0.000 1.635 136 M HN 0.126 nan 8.290 nan 0.000 0.492 137 S N 1.161 116.794 115.700 -0.111 0.000 2.480 137 S HA 0.782 5.250 4.470 -0.004 0.000 0.286 137 S C -1.098 173.379 174.600 -0.205 0.000 1.180 137 S CA -0.616 57.508 58.200 -0.127 0.000 1.075 137 S CB 0.424 63.584 63.200 -0.066 0.000 0.996 137 S HN 0.651 nan 8.310 nan 0.000 0.487 138 L N 5.327 126.345 121.223 -0.342 0.000 2.381 138 L HA 0.615 4.953 4.340 -0.004 0.000 0.268 138 L C -2.037 174.699 176.870 -0.222 0.000 0.997 138 L CA -2.176 52.406 54.840 -0.431 0.000 0.818 138 L CB 2.417 43.912 42.059 -0.940 0.000 1.310 138 L HN 0.585 nan 8.230 nan 0.000 0.416 139 P HA 0.486 nan 4.420 nan 0.000 0.276 139 P C -0.042 177.362 177.300 0.174 0.000 1.261 139 P CA 0.113 63.245 63.100 0.054 0.000 0.800 139 P CB 1.282 33.001 31.700 0.032 0.000 1.066 140 G N 0.283 109.201 108.800 0.196 0.000 2.685 140 G HA2 -0.137 3.820 3.960 -0.004 0.000 0.387 140 G HA3 -0.137 3.820 3.960 -0.004 0.000 0.387 140 G C -0.774 174.288 174.900 0.269 0.000 1.324 140 G CA -0.824 44.400 45.100 0.207 0.000 0.878 140 G HN 0.707 nan 8.290 nan 0.000 0.527 141 R N -0.173 120.422 120.500 0.157 0.000 2.531 141 R HA 0.521 4.858 4.340 -0.004 0.000 0.273 141 R C 0.493 176.811 176.300 0.030 0.000 1.070 141 R CA 0.168 56.307 56.100 0.065 0.000 1.112 141 R CB 0.748 31.023 30.300 -0.042 0.000 1.049 141 R HN 0.704 nan 8.270 nan 0.000 0.508 142 W N 0.888 122.029 121.300 -0.265 0.000 2.820 142 W HA 0.577 5.234 4.660 -0.005 0.000 0.350 142 W C -1.170 175.197 176.519 -0.253 0.000 1.116 142 W CA -1.044 56.005 57.345 -0.492 0.000 1.146 142 W CB 0.659 29.574 29.460 -0.909 0.000 1.433 142 W HN 0.293 nan 8.180 nan 0.000 0.561 143 K N 1.824 122.224 120.400 0.001 0.000 2.328 143 K HA 0.466 4.783 4.320 -0.004 0.000 0.246 143 K C -2.479 174.224 176.600 0.171 0.000 0.955 143 K CA -1.742 54.512 56.287 -0.055 0.000 0.817 143 K CB 2.692 35.172 32.500 -0.032 0.000 1.208 143 K HN 0.088 nan 8.250 nan 0.000 0.432 144 P HA 0.209 nan 4.420 nan 0.000 0.278 144 P C -1.371 176.004 177.300 0.125 0.000 1.238 144 P CA -0.346 62.881 63.100 0.213 0.000 0.794 144 P CB 1.093 32.862 31.700 0.114 0.000 0.955 145 K N 1.864 122.340 120.400 0.126 0.000 2.523 145 K HA 0.549 4.867 4.320 -0.004 0.000 0.257 145 K C -1.378 175.272 176.600 0.083 0.000 0.932 145 K CA -0.906 55.431 56.287 0.084 0.000 0.812 145 K CB 1.834 34.380 32.500 0.076 0.000 1.326 145 K HN 0.312 nan 8.250 nan 0.000 0.433 146 M N 5.804 125.449 119.600 0.076 0.000 2.268 146 M HA 0.515 4.993 4.480 -0.004 0.000 0.344 146 M C -1.097 175.285 176.300 0.137 0.000 1.106 146 M CA -0.620 54.740 55.300 0.101 0.000 1.010 146 M CB 0.986 33.625 32.600 0.066 0.000 1.649 146 M HN 0.551 nan 8.290 nan 0.000 0.443 147 I N 0.881 121.552 120.570 0.168 0.000 2.892 147 I HA 1.052 5.220 4.170 -0.004 0.000 0.306 147 I C -0.296 175.930 176.117 0.183 0.000 1.078 147 I CA -1.003 60.390 61.300 0.155 0.000 1.032 147 I CB 2.263 40.309 38.000 0.076 0.000 1.229 147 I HN 0.695 nan 8.210 nan 0.000 0.435 148 G N 0.998 109.840 108.800 0.070 0.000 2.481 148 G HA2 0.780 4.737 3.960 -0.004 0.000 0.315 148 G HA3 0.780 4.737 3.960 -0.004 0.000 0.315 148 G C -0.846 173.927 174.900 -0.211 0.000 1.231 148 G CA -0.591 44.357 45.100 -0.254 0.000 0.968 148 G HN 1.109 nan 8.290 nan 0.000 0.482 149 G N -0.698 107.920 108.800 -0.303 0.000 2.911 149 G HA2 0.471 4.428 3.960 -0.004 0.000 0.299 149 G HA3 0.471 4.428 3.960 -0.004 0.000 0.299 149 G C 0.894 175.673 174.900 -0.202 0.000 1.283 149 G CA -0.088 44.901 45.100 -0.186 0.000 0.805 149 G HN 1.081 nan 8.290 nan 0.000 0.548 150 I N -1.700 118.791 120.570 -0.131 0.000 2.830 150 I HA 0.243 4.411 4.170 -0.004 0.000 0.263 150 I C 1.782 177.827 176.117 -0.121 0.000 1.230 150 I CA 1.313 62.546 61.300 -0.112 0.000 1.480 150 I CB 0.092 38.049 38.000 -0.073 0.000 1.095 150 I HN 0.405 nan 8.210 nan 0.000 0.455 151 G N 0.557 109.277 108.800 -0.132 0.000 2.887 151 G HA2 0.552 4.509 3.960 -0.004 0.000 0.211 151 G HA3 0.552 4.509 3.960 -0.004 0.000 0.211 151 G C 0.627 175.439 174.900 -0.147 0.000 1.152 151 G CA 0.452 45.486 45.100 -0.111 0.000 0.769 151 G HN 0.782 nan 8.290 nan 0.000 0.541 152 G N -0.921 107.702 108.800 -0.294 0.000 2.302 152 G HA2 0.258 4.215 3.960 -0.004 0.000 0.264 152 G HA3 0.258 4.215 3.960 -0.004 0.000 0.264 152 G C -1.392 173.078 174.900 -0.716 0.000 1.335 152 G CA -1.065 43.782 45.100 -0.423 0.000 0.982 152 G HN 0.170 nan 8.290 nan 0.000 0.473 153 F N 0.826 120.778 119.950 0.003 0.000 2.492 153 F HA 0.833 5.360 4.527 -0.001 0.000 0.327 153 F C 0.864 176.667 175.800 0.005 0.000 1.079 153 F CA -0.655 57.348 58.000 0.005 0.000 0.967 153 F CB 2.023 41.027 39.000 0.007 0.000 1.169 153 F HN 0.641 nan 8.300 nan 0.000 0.472 154 I N -1.244 119.425 120.570 0.164 0.000 2.969 154 I HA 0.631 4.799 4.170 -0.004 0.000 0.307 154 I C -1.522 174.657 176.117 0.102 0.000 1.149 154 I CA -1.282 60.079 61.300 0.102 0.000 1.008 154 I CB 2.479 40.504 38.000 0.042 0.000 1.232 154 I HN 0.427 nan 8.210 nan 0.000 0.435 155 K N 3.389 123.832 120.400 0.072 0.000 2.172 155 K HA 0.667 4.984 4.320 -0.004 0.000 0.276 155 K C -0.553 176.064 176.600 0.029 0.000 1.013 155 K CA -0.655 55.670 56.287 0.063 0.000 0.913 155 K CB 1.979 34.518 32.500 0.065 0.000 1.055 155 K HN 0.574 nan 8.250 nan 0.000 0.461 156 V N -0.715 119.218 119.914 0.031 0.000 3.141 156 V HA 0.570 4.687 4.120 -0.004 0.000 0.312 156 V C -0.838 175.230 176.094 -0.043 0.000 1.157 156 V CA -1.385 60.904 62.300 -0.017 0.000 1.041 156 V CB 1.898 33.726 31.823 0.009 0.000 1.071 156 V HN 0.662 nan 8.190 nan 0.000 0.441 157 R N 1.481 121.883 120.500 -0.164 0.000 2.294 157 R HA 0.481 4.818 4.340 -0.004 0.000 0.319 157 R C -0.657 175.610 176.300 -0.056 0.000 0.984 157 R CA -0.411 55.524 56.100 -0.275 0.000 0.861 157 R CB 1.698 31.499 30.300 -0.832 0.000 1.104 157 R HN 0.887 nan 8.270 nan 0.000 0.451 158 Q N 3.387 123.199 119.800 0.021 0.000 2.303 158 Q HA 0.213 4.551 4.340 -0.004 0.000 0.257 158 Q C -1.472 174.475 176.000 -0.087 0.000 0.941 158 Q CA -0.459 55.364 55.803 0.033 0.000 0.931 158 Q CB 0.753 29.530 28.738 0.064 0.000 1.215 158 Q HN 0.509 nan 8.270 nan 0.000 0.437 159 Y N 2.362 122.726 120.300 0.106 0.000 2.335 159 Y HA 0.327 4.875 4.550 -0.003 0.000 0.338 159 Y C -0.281 175.659 175.900 0.066 0.000 0.977 159 Y CA -0.851 57.309 58.100 0.098 0.000 1.114 159 Y CB 1.548 40.050 38.460 0.071 0.000 1.182 159 Y HN 0.588 nan 8.280 nan 0.000 0.463 160 D N 1.817 122.329 120.400 0.186 0.000 2.217 160 D HA 0.169 4.807 4.640 -0.004 0.000 0.248 160 D C -0.183 176.182 176.300 0.108 0.000 1.008 160 D CA -0.415 53.656 54.000 0.119 0.000 0.914 160 D CB 1.490 42.336 40.800 0.077 0.000 1.182 160 D HN 0.621 nan 8.370 nan 0.000 0.451 161 Q N 0.122 119.968 119.800 0.077 0.000 2.468 161 Q HA -0.164 4.173 4.340 -0.004 0.000 0.289 161 Q C -0.797 175.238 176.000 0.058 0.000 1.299 161 Q CA 0.211 56.049 55.803 0.059 0.000 0.838 161 Q CB -0.575 28.194 28.738 0.053 0.000 1.195 161 Q HN 0.366 nan 8.270 nan 0.000 0.456 162 I N 1.515 122.120 120.570 0.060 0.000 2.395 162 I HA 0.199 4.367 4.170 -0.004 0.000 0.289 162 I C 0.971 177.103 176.117 0.025 0.000 1.023 162 I CA -0.197 61.126 61.300 0.039 0.000 1.350 162 I CB 0.745 38.765 38.000 0.034 0.000 1.409 162 I HN 0.198 nan 8.210 nan 0.000 0.507 163 I N 7.369 127.948 120.570 0.015 0.000 2.471 163 I HA 0.262 4.429 4.170 -0.004 0.000 0.286 163 I C 0.171 176.292 176.117 0.007 0.000 1.079 163 I CA 0.296 61.603 61.300 0.012 0.000 1.398 163 I CB 0.640 38.646 38.000 0.009 0.000 1.403 163 I HN 0.451 nan 8.210 nan 0.000 0.530 164 I N 5.951 126.529 120.570 0.013 0.000 2.692 164 I HA 0.349 4.517 4.170 -0.004 0.000 0.293 164 I C -1.088 175.042 176.117 0.021 0.000 1.200 164 I CA -0.388 60.919 61.300 0.012 0.000 1.036 164 I CB 2.031 40.037 38.000 0.011 0.000 1.258 164 I HN 0.578 nan 8.210 nan 0.000 0.421 165 E N 7.318 127.530 120.200 0.021 0.000 2.179 165 E HA 0.510 4.857 4.350 -0.004 0.000 0.275 165 E C -1.146 175.480 176.600 0.043 0.000 0.945 165 E CA -0.755 55.666 56.400 0.035 0.000 0.792 165 E CB 2.188 31.904 29.700 0.027 0.000 1.125 165 E HN 0.340 nan 8.360 nan 0.000 0.397 166 I N 2.230 122.842 120.570 0.069 0.000 2.420 166 I HA 0.237 4.405 4.170 -0.004 0.000 0.282 166 I C 0.446 176.621 176.117 0.097 0.000 1.019 166 I CA -0.581 60.754 61.300 0.058 0.000 1.130 166 I CB 0.691 38.712 38.000 0.034 0.000 1.262 166 I HN 0.753 nan 8.210 nan 0.000 0.454 167 A N 4.831 127.697 122.820 0.077 0.000 2.783 167 A HA -0.093 4.224 4.320 -0.004 0.000 0.292 167 A C 1.491 179.188 177.584 0.188 0.000 1.495 167 A CA 1.392 53.492 52.037 0.105 0.000 0.787 167 A CB -1.808 17.239 19.000 0.079 0.000 1.017 167 A HN 2.034 nan 8.150 nan 0.000 0.516 168 G N -2.472 106.400 108.800 0.120 0.000 2.199 168 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.254 168 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.254 168 G C -0.013 174.886 174.900 -0.002 0.000 0.982 168 G CA 0.638 45.770 45.100 0.053 0.000 0.632 168 G HN 1.501 nan 8.290 nan 0.000 0.529 169 H N 1.156 120.228 119.070 0.004 0.000 2.489 169 H HA 0.340 4.894 4.556 -0.004 0.000 0.322 169 H C 0.170 175.501 175.328 0.004 0.000 1.091 169 H CA -0.304 55.746 56.048 0.004 0.000 1.291 169 H CB 0.956 30.721 29.762 0.005 0.000 1.436 169 H HN 0.183 nan 8.280 nan 0.000 0.480 170 K N 1.992 122.436 120.400 0.073 0.000 2.276 170 K HA 0.543 4.861 4.320 -0.004 0.000 0.283 170 K C -0.446 176.188 176.600 0.057 0.000 1.044 170 K CA -0.429 55.887 56.287 0.047 0.000 0.944 170 K CB 1.414 33.924 32.500 0.016 0.000 1.012 170 K HN 0.588 nan 8.250 nan 0.000 0.472 171 A N 3.450 126.297 122.820 0.046 0.000 2.515 171 A HA 0.779 5.096 4.320 -0.004 0.000 0.296 171 A C -1.022 176.580 177.584 0.030 0.000 1.094 171 A CA -0.852 51.209 52.037 0.039 0.000 0.718 171 A CB 1.130 20.154 19.000 0.039 0.000 1.307 171 A HN 0.685 nan 8.150 nan 0.000 0.408 172 I N 0.960 121.548 120.570 0.029 0.000 2.529 172 I HA 0.622 4.790 4.170 -0.004 0.000 0.284 172 I C 0.313 176.449 176.117 0.032 0.000 1.088 172 I CA -0.151 61.166 61.300 0.028 0.000 1.062 172 I CB 1.933 39.949 38.000 0.026 0.000 1.218 172 I HN 1.010 nan 8.210 nan 0.000 0.442 173 G N 3.272 112.095 108.800 0.037 0.000 2.494 173 G HA2 0.365 4.322 3.960 -0.004 0.000 0.308 173 G HA3 0.365 4.322 3.960 -0.004 0.000 0.308 173 G C -1.268 173.665 174.900 0.054 0.000 1.263 173 G CA -0.427 44.698 45.100 0.042 0.000 0.840 173 G HN 0.270 nan 8.290 nan 0.000 0.479 174 T N 0.451 115.039 114.554 0.056 0.000 2.832 174 T HA 0.518 4.865 4.350 -0.004 0.000 0.296 174 T C -0.252 174.493 174.700 0.075 0.000 0.968 174 T CA 0.039 62.184 62.100 0.075 0.000 1.107 174 T CB 1.270 70.177 68.868 0.065 0.000 0.916 174 T HN 0.521 nan 8.240 nan 0.000 0.517 175 V N 5.200 125.179 119.914 0.107 0.000 2.487 175 V HA 0.432 4.550 4.120 -0.004 0.000 0.298 175 V C -0.203 175.977 176.094 0.144 0.000 1.028 175 V CA -0.901 61.456 62.300 0.096 0.000 0.860 175 V CB 1.625 33.485 31.823 0.061 0.000 0.991 175 V HN 0.718 nan 8.190 nan 0.000 0.427 176 L N 5.043 126.325 121.223 0.098 0.000 2.307 176 L HA 0.703 5.041 4.340 -0.004 0.000 0.282 176 L C -0.635 176.277 176.870 0.070 0.000 1.051 176 L CA -0.756 54.140 54.840 0.094 0.000 0.804 176 L CB 1.768 43.862 42.059 0.058 0.000 1.197 176 L HN 0.333 nan 8.230 nan 0.000 0.431 177 V N 1.910 121.865 119.914 0.069 0.000 2.540 177 V HA 0.947 5.064 4.120 -0.004 0.000 0.302 177 V C 0.321 176.393 176.094 -0.037 0.000 1.035 177 V CA -0.229 62.079 62.300 0.014 0.000 0.873 177 V CB 1.407 33.246 31.823 0.027 0.000 0.992 177 V HN 1.029 nan 8.190 nan 0.000 0.428 178 G N 4.970 113.747 108.800 -0.038 0.000 2.325 178 G HA2 0.405 4.363 3.960 -0.004 0.000 0.295 178 G HA3 0.405 4.363 3.960 -0.004 0.000 0.295 178 G C -3.143 171.739 174.900 -0.030 0.000 1.274 178 G CA -0.457 44.616 45.100 -0.046 0.000 0.857 178 G HN 0.399 nan 8.290 nan 0.000 0.499 179 P HA 0.199 nan 4.420 nan 0.000 0.218 179 P C 0.236 177.527 177.300 -0.016 0.000 1.793 179 P CA 0.255 63.344 63.100 -0.019 0.000 0.941 179 P CB -0.096 31.596 31.700 -0.014 0.000 1.919 180 T N 1.648 116.192 114.554 -0.017 0.000 2.907 180 T HA 0.234 4.581 4.350 -0.004 0.000 0.298 180 T C -1.356 173.334 174.700 -0.018 0.000 1.017 180 T CA -1.520 60.570 62.100 -0.017 0.000 1.118 180 T CB 0.480 69.339 68.868 -0.015 0.000 0.948 180 T HN 0.009 nan 8.240 nan 0.000 0.531 181 P HA 0.260 nan 4.420 nan 0.000 0.226 181 P C -0.534 176.756 177.300 -0.016 0.000 1.153 181 P CA 0.291 63.380 63.100 -0.018 0.000 0.777 181 P CB 0.285 31.973 31.700 -0.020 0.000 0.794 182 A N -0.855 121.955 122.820 -0.016 0.000 2.547 182 A HA 0.456 4.773 4.320 -0.004 0.000 0.297 182 A C -1.059 176.516 177.584 -0.014 0.000 1.056 182 A CA -0.739 51.289 52.037 -0.015 0.000 0.688 182 A CB 0.779 19.770 19.000 -0.015 0.000 1.282 182 A HN -0.218 nan 8.150 nan 0.000 0.400 183 N N 1.687 120.380 118.700 -0.013 0.000 2.468 183 N HA 0.424 5.162 4.740 -0.004 0.000 0.265 183 N C -0.308 175.196 175.510 -0.010 0.000 1.199 183 N CA 0.371 53.415 53.050 -0.011 0.000 0.928 183 N CB 0.551 39.031 38.487 -0.011 0.000 1.059 183 N HN 0.729 nan 8.380 nan 0.000 0.467 184 I N -1.034 119.532 120.570 -0.008 0.000 2.582 184 I HA 0.488 4.655 4.170 -0.004 0.000 0.292 184 I C -0.900 175.215 176.117 -0.004 0.000 1.066 184 I CA -0.996 60.299 61.300 -0.008 0.000 1.053 184 I CB 1.836 39.830 38.000 -0.010 0.000 1.241 184 I HN 0.038 nan 8.210 nan 0.000 0.421 185 I N 5.298 125.866 120.570 -0.005 0.000 2.297 185 I HA 0.475 4.642 4.170 -0.004 0.000 0.291 185 I C 0.925 177.039 176.117 -0.004 0.000 1.033 185 I CA 0.071 61.369 61.300 -0.003 0.000 1.253 185 I CB 0.455 38.452 38.000 -0.005 0.000 1.396 185 I HN 0.889 nan 8.210 nan 0.000 0.476 186 G N 5.757 114.558 108.800 0.001 0.000 2.568 186 G HA2 0.399 4.356 3.960 -0.004 0.000 0.293 186 G HA3 0.399 4.356 3.960 -0.004 0.000 0.293 186 G C 0.847 175.749 174.900 0.002 0.000 1.347 186 G CA -0.527 44.574 45.100 0.001 0.000 1.039 186 G HN 0.551 nan 8.290 nan 0.000 0.523 187 R N 0.134 120.637 120.500 0.004 0.000 2.152 187 R HA -0.116 4.222 4.340 -0.004 0.000 0.232 187 R C 2.395 178.700 176.300 0.007 0.000 1.117 187 R CA 1.307 57.409 56.100 0.003 0.000 0.981 187 R CB -0.162 30.141 30.300 0.005 0.000 0.870 187 R HN 0.692 nan 8.270 nan 0.000 0.451 188 N N 1.335 120.042 118.700 0.012 0.000 2.205 188 N HA -0.201 4.537 4.740 -0.004 0.000 0.186 188 N C 1.513 177.031 175.510 0.015 0.000 1.015 188 N CA 1.522 54.582 53.050 0.016 0.000 0.862 188 N CB -0.263 38.237 38.487 0.022 0.000 0.986 188 N HN 0.301 nan 8.380 nan 0.000 0.429 189 L N -0.289 120.941 121.223 0.012 0.000 2.470 189 L HA 0.224 4.561 4.340 -0.004 0.000 0.219 189 L C 2.420 179.291 176.870 0.002 0.000 1.071 189 L CA -0.025 54.822 54.840 0.012 0.000 0.850 189 L CB -0.141 41.927 42.059 0.014 0.000 1.040 189 L HN -0.015 nan 8.230 nan 0.000 0.475 190 L N 0.284 121.504 121.223 -0.005 0.000 2.079 190 L HA -0.200 4.138 4.340 -0.004 0.000 0.210 190 L C 2.827 179.687 176.870 -0.016 0.000 1.081 190 L CA 2.027 56.856 54.840 -0.018 0.000 0.752 190 L CB -0.998 41.050 42.059 -0.018 0.000 0.896 190 L HN 0.446 nan 8.230 nan 0.000 0.433 191 T N -3.571 110.980 114.554 -0.005 0.000 2.867 191 T HA -0.211 4.136 4.350 -0.004 0.000 0.268 191 T C 1.754 176.457 174.700 0.004 0.000 1.057 191 T CA 0.918 63.018 62.100 -0.001 0.000 1.136 191 T CB -0.265 68.605 68.868 0.004 0.000 0.874 191 T HN 0.382 nan 8.240 nan 0.000 0.466 192 Q N 0.887 120.693 119.800 0.010 0.000 2.224 192 Q HA 0.080 4.418 4.340 -0.004 0.000 0.203 192 Q C 2.327 178.343 176.000 0.028 0.000 0.970 192 Q CA 1.357 57.172 55.803 0.020 0.000 0.865 192 Q CB -0.396 28.358 28.738 0.026 0.000 0.922 192 Q HN 0.855 nan 8.270 nan 0.000 0.445 193 I N -4.217 116.358 120.570 0.008 0.000 3.883 193 I HA 0.359 4.527 4.170 -0.004 0.000 0.326 193 I C 0.792 176.883 176.117 -0.043 0.000 1.283 193 I CA 0.510 61.805 61.300 -0.007 0.000 1.161 193 I CB 0.112 38.062 38.000 -0.084 0.000 1.012 193 I HN 0.131 nan 8.210 nan 0.000 0.421 194 G N 1.864 110.652 108.800 -0.020 0.000 2.160 194 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.244 194 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.244 194 G C 0.307 175.184 174.900 -0.038 0.000 1.022 194 G CA 0.047 45.137 45.100 -0.017 0.000 0.741 194 G HN 0.940 nan 8.290 nan 0.000 0.508 195 A N 0.036 122.827 122.820 -0.050 0.000 2.388 195 A HA 0.866 5.183 4.320 -0.004 0.000 0.257 195 A C 0.775 178.343 177.584 -0.027 0.000 1.095 195 A CA 1.009 53.016 52.037 -0.050 0.000 0.791 195 A CB 0.632 19.598 19.000 -0.057 0.000 1.029 195 A HN 1.883 nan 8.150 nan 0.000 0.489 196 T N -0.272 114.269 114.554 -0.021 0.000 2.906 196 T HA 0.600 4.947 4.350 -0.004 0.000 0.295 196 T C -0.770 173.931 174.700 0.001 0.000 1.075 196 T CA -0.711 61.382 62.100 -0.011 0.000 1.005 196 T CB 1.060 69.919 68.868 -0.016 0.000 1.136 196 T HN 0.649 nan 8.240 nan 0.000 0.498 197 L N 2.003 123.237 121.223 0.018 0.000 2.307 197 L HA 0.613 4.951 4.340 -0.004 0.000 0.282 197 L C -0.631 176.272 176.870 0.055 0.000 1.051 197 L CA -0.303 54.571 54.840 0.056 0.000 0.804 197 L CB 0.867 42.977 42.059 0.084 0.000 1.197 197 L HN 0.758 nan 8.230 nan 0.000 0.431 198 N N 5.031 123.785 118.700 0.089 0.000 2.260 198 N HA 0.619 5.357 4.740 -0.004 0.000 0.293 198 N C -1.405 174.201 175.510 0.160 0.000 1.058 198 N CA -0.197 52.867 53.050 0.023 0.000 0.824 198 N CB 2.319 40.808 38.487 0.004 0.000 1.551 198 N HN 0.517 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.940 119.950 -0.017 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 199 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 199 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574