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 2aoi_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.310 177.300 0.017 0.000 1.155 101 P CA 0.000 63.119 63.100 0.032 0.000 0.800 101 P CB 0.000 31.720 31.700 0.033 0.000 0.726 102 Q N 1.317 121.132 119.800 0.025 0.000 2.348 102 Q HA 0.646 4.985 4.340 -0.003 0.000 0.265 102 Q C -0.542 175.477 176.000 0.033 0.000 0.998 102 Q CA -0.761 55.059 55.803 0.027 0.000 0.831 102 Q CB 0.871 29.631 28.738 0.036 0.000 1.251 102 Q HN 0.542 nan 8.270 nan 0.000 0.456 103 I N 2.481 123.065 120.570 0.023 0.000 2.355 103 I HA 0.532 4.700 4.170 -0.003 0.000 0.288 103 I C -0.191 175.941 176.117 0.025 0.000 0.999 103 I CA -0.515 60.801 61.300 0.027 0.000 1.163 103 I CB 1.528 39.535 38.000 0.010 0.000 1.316 103 I HN 0.652 nan 8.210 nan 0.000 0.454 104 T N 3.800 118.388 114.554 0.058 0.000 2.816 104 T HA 0.455 4.804 4.350 -0.003 0.000 0.282 104 T C 0.485 175.162 174.700 -0.038 0.000 0.993 104 T CA -0.678 61.447 62.100 0.043 0.000 0.994 104 T CB 1.666 70.678 68.868 0.239 0.000 1.025 104 T HN 0.706 nan 8.240 nan 0.000 0.529 105 L N -0.240 120.833 121.223 -0.251 0.000 3.066 105 L HA 0.338 4.676 4.340 -0.003 0.000 0.265 105 L C 0.953 177.652 176.870 -0.285 0.000 1.232 105 L CA -0.573 54.118 54.840 -0.250 0.000 1.031 105 L CB -0.119 41.772 42.059 -0.279 0.000 1.379 105 L HN 0.761 nan 8.230 nan 0.000 0.563 106 W N 1.583 122.877 121.300 -0.009 0.000 2.425 106 W HA -0.051 4.608 4.660 -0.002 0.000 0.277 106 W C 1.362 177.876 176.519 -0.010 0.000 1.231 106 W CA 0.285 57.624 57.345 -0.010 0.000 1.248 106 W CB 0.097 29.553 29.460 -0.007 0.000 1.117 106 W HN 0.068 nan 8.180 nan 0.000 0.568 107 K N 0.439 120.944 120.400 0.175 0.000 2.306 107 K HA 0.531 4.850 4.320 -0.003 0.000 0.236 107 K C -0.152 176.470 176.600 0.037 0.000 1.013 107 K CA -1.005 55.338 56.287 0.093 0.000 0.857 107 K CB 1.005 33.559 32.500 0.090 0.000 1.214 107 K HN -0.216 nan 8.250 nan 0.000 0.449 108 R N 1.280 121.793 120.500 0.021 0.000 2.585 108 R HA 0.051 4.390 4.340 -0.003 0.000 0.275 108 R C -1.893 174.410 176.300 0.005 0.000 1.018 108 R CA -1.148 54.953 56.100 0.002 0.000 1.072 108 R CB -0.035 30.266 30.300 0.001 0.000 0.953 108 R HN 0.467 nan 8.270 nan 0.000 0.419 109 P HA 0.066 nan 4.420 nan 0.000 0.237 109 P C -0.712 176.586 177.300 -0.003 0.000 1.788 109 P CA 0.179 63.277 63.100 -0.004 0.000 1.061 109 P CB 0.081 31.771 31.700 -0.017 0.000 1.967 110 L N 2.651 123.876 121.223 0.004 0.000 2.326 110 L HA 0.446 4.784 4.340 -0.003 0.000 0.278 110 L C 0.916 177.790 176.870 0.007 0.000 1.092 110 L CA -0.709 54.133 54.840 0.004 0.000 0.810 110 L CB 1.462 43.525 42.059 0.006 0.000 1.153 110 L HN 0.103 nan 8.230 nan 0.000 0.439 111 V N -0.742 119.176 119.914 0.006 0.000 3.141 111 V HA 0.616 4.735 4.120 -0.003 0.000 0.312 111 V C -0.109 175.992 176.094 0.011 0.000 1.157 111 V CA -0.684 61.622 62.300 0.010 0.000 1.041 111 V CB 1.911 33.740 31.823 0.010 0.000 1.071 111 V HN 0.627 nan 8.190 nan 0.000 0.441 112 T N 3.948 118.511 114.554 0.015 0.000 2.817 112 T HA 0.656 5.004 4.350 -0.003 0.000 0.293 112 T C 0.037 174.747 174.700 0.017 0.000 0.964 112 T CA 0.081 62.189 62.100 0.013 0.000 1.085 112 T CB 0.516 69.392 68.868 0.014 0.000 0.921 112 T HN 0.922 nan 8.240 nan 0.000 0.502 113 I N -0.138 120.439 120.570 0.011 0.000 2.863 113 I HA 0.788 4.956 4.170 -0.003 0.000 0.311 113 I C -0.541 175.580 176.117 0.007 0.000 1.026 113 I CA -1.252 60.055 61.300 0.012 0.000 1.077 113 I CB 2.015 40.019 38.000 0.007 0.000 1.262 113 I HN 0.372 nan 8.210 nan 0.000 0.461 114 K N 5.011 125.416 120.400 0.007 0.000 2.426 114 K HA 0.690 5.009 4.320 -0.003 0.000 0.254 114 K C -1.741 174.856 176.600 -0.004 0.000 0.936 114 K CA -0.707 55.580 56.287 0.000 0.000 0.801 114 K CB 2.200 34.701 32.500 0.002 0.000 1.139 114 K HN 0.827 nan 8.250 nan 0.000 0.424 115 I N 2.368 122.930 120.570 -0.013 0.000 2.607 115 I HA 0.420 4.589 4.170 -0.003 0.000 0.290 115 I C 0.355 176.453 176.117 -0.031 0.000 1.129 115 I CA 0.076 61.363 61.300 -0.023 0.000 1.042 115 I CB 1.855 39.838 38.000 -0.029 0.000 1.242 115 I HN 0.850 nan 8.210 nan 0.000 0.421 116 G N 4.401 113.180 108.800 -0.035 0.000 2.203 116 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.263 116 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.263 116 G C 1.106 175.990 174.900 -0.026 0.000 1.012 116 G CA 0.536 45.613 45.100 -0.038 0.000 0.749 116 G HN 2.221 nan 8.290 nan 0.000 0.512 117 G N -2.159 106.630 108.800 -0.018 0.000 2.179 117 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.260 117 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.260 117 G C 0.126 175.018 174.900 -0.013 0.000 0.977 117 G CA 1.240 46.332 45.100 -0.014 0.000 0.641 117 G HN 1.380 nan 8.290 nan 0.000 0.533 118 Q N -0.513 119.277 119.800 -0.016 0.000 2.377 118 Q HA 0.749 5.088 4.340 -0.003 0.000 0.271 118 Q C 0.100 176.093 176.000 -0.012 0.000 1.077 118 Q CA -0.903 54.891 55.803 -0.014 0.000 0.820 118 Q CB 2.126 30.853 28.738 -0.019 0.000 1.347 118 Q HN 0.290 nan 8.270 nan 0.000 0.444 119 L N 1.877 123.095 121.223 -0.008 0.000 2.350 119 L HA 0.517 4.856 4.340 -0.003 0.000 0.275 119 L C -0.181 176.685 176.870 -0.007 0.000 1.099 119 L CA -0.242 54.595 54.840 -0.005 0.000 0.808 119 L CB 0.633 42.691 42.059 -0.002 0.000 1.149 119 L HN 0.497 nan 8.230 nan 0.000 0.442 120 K N 1.698 122.095 120.400 -0.005 0.000 2.512 120 K HA 0.433 4.752 4.320 -0.003 0.000 0.263 120 K C -1.319 175.279 176.600 -0.003 0.000 0.966 120 K CA -1.014 55.269 56.287 -0.007 0.000 0.851 120 K CB 2.349 34.842 32.500 -0.011 0.000 1.395 120 K HN 0.324 nan 8.250 nan 0.000 0.440 121 E N 0.914 121.113 120.200 -0.003 0.000 2.216 121 E HA 0.590 4.938 4.350 -0.003 0.000 0.279 121 E C -1.018 175.580 176.600 -0.003 0.000 0.997 121 E CA -0.446 55.953 56.400 -0.001 0.000 0.817 121 E CB 1.883 31.583 29.700 -0.000 0.000 1.096 121 E HN 0.666 nan 8.360 nan 0.000 0.393 122 A N 2.438 125.257 122.820 -0.001 0.000 2.587 122 A HA 0.562 4.880 4.320 -0.003 0.000 0.293 122 A C -1.523 176.059 177.584 -0.004 0.000 1.087 122 A CA -0.723 51.312 52.037 -0.003 0.000 0.692 122 A CB 1.230 20.229 19.000 -0.003 0.000 1.291 122 A HN 0.416 nan 8.150 nan 0.000 0.407 123 L N 1.526 122.745 121.223 -0.006 0.000 2.264 123 L HA 0.519 4.858 4.340 -0.003 0.000 0.289 123 L C -0.666 176.197 176.870 -0.011 0.000 1.044 123 L CA -0.258 54.577 54.840 -0.009 0.000 0.807 123 L CB 0.599 42.652 42.059 -0.011 0.000 1.192 123 L HN 0.584 nan 8.230 nan 0.000 0.425 124 L N 5.097 126.311 121.223 -0.014 0.000 2.456 124 L HA 0.228 4.567 4.340 -0.003 0.000 0.277 124 L C -0.353 176.505 176.870 -0.020 0.000 1.124 124 L CA 0.133 54.962 54.840 -0.018 0.000 0.880 124 L CB 0.140 42.186 42.059 -0.022 0.000 1.192 124 L HN 0.599 nan 8.230 nan 0.000 0.463 125 D N 2.014 122.403 120.400 -0.017 0.000 2.389 125 D HA 0.093 4.732 4.640 -0.003 0.000 0.256 125 D C 1.153 177.444 176.300 -0.016 0.000 1.239 125 D CA -0.381 53.608 54.000 -0.019 0.000 0.925 125 D CB 1.408 42.197 40.800 -0.017 0.000 1.145 125 D HN 0.581 nan 8.370 nan 0.000 0.542 126 T N -0.304 114.239 114.554 -0.018 0.000 3.007 126 T HA -0.005 4.344 4.350 -0.003 0.000 0.270 126 T C 1.636 176.329 174.700 -0.012 0.000 1.107 126 T CA 0.787 62.880 62.100 -0.013 0.000 1.118 126 T CB 0.031 68.892 68.868 -0.011 0.000 0.889 126 T HN 0.299 nan 8.240 nan 0.000 0.506 127 G N 0.485 109.275 108.800 -0.018 0.000 3.088 127 G HA2 0.532 4.490 3.960 -0.003 0.000 0.212 127 G HA3 0.532 4.490 3.960 -0.003 0.000 0.212 127 G C 0.310 175.201 174.900 -0.015 0.000 1.173 127 G CA -0.013 45.076 45.100 -0.018 0.000 0.779 127 G HN 0.822 nan 8.290 nan 0.000 0.540 128 A N 0.186 123.000 122.820 -0.010 0.000 2.303 128 A HA 0.554 4.872 4.320 -0.003 0.000 0.320 128 A C 0.600 178.185 177.584 0.002 0.000 1.192 128 A CA -0.525 51.509 52.037 -0.005 0.000 0.821 128 A CB 1.084 20.081 19.000 -0.005 0.000 1.188 128 A HN 0.030 nan 8.150 nan 0.000 0.492 129 D N 0.860 121.265 120.400 0.008 0.000 2.144 129 D HA -0.042 4.596 4.640 -0.003 0.000 0.200 129 D C -0.009 176.300 176.300 0.016 0.000 0.978 129 D CA 1.600 55.608 54.000 0.013 0.000 0.833 129 D CB 0.277 41.088 40.800 0.019 0.000 0.961 129 D HN 0.631 nan 8.370 nan 0.000 0.470 130 D N -0.823 119.587 120.400 0.018 0.000 2.493 130 D HA 0.261 4.900 4.640 -0.003 0.000 0.239 130 D C -0.457 175.855 176.300 0.019 0.000 1.049 130 D CA -0.379 53.635 54.000 0.023 0.000 1.008 130 D CB 1.651 42.469 40.800 0.031 0.000 1.398 130 D HN -0.283 nan 8.370 nan 0.000 0.513 131 T N 0.594 115.163 114.554 0.024 0.000 2.744 131 T HA 0.465 4.814 4.350 -0.003 0.000 0.291 131 T C -0.188 174.527 174.700 0.025 0.000 0.957 131 T CA -0.477 61.635 62.100 0.021 0.000 1.002 131 T CB 0.838 69.719 68.868 0.022 0.000 0.919 131 T HN 0.055 nan 8.240 nan 0.000 0.468 132 V N 5.391 125.314 119.914 0.016 0.000 2.483 132 V HA 0.530 4.648 4.120 -0.003 0.000 0.297 132 V C -0.581 175.516 176.094 0.005 0.000 1.027 132 V CA -0.967 61.343 62.300 0.015 0.000 0.855 132 V CB 1.598 33.428 31.823 0.011 0.000 0.995 132 V HN 0.711 nan 8.190 nan 0.000 0.424 133 I N 2.587 123.159 120.570 0.003 0.000 2.530 133 I HA 0.485 4.654 4.170 -0.003 0.000 0.297 133 I C 0.541 176.648 176.117 -0.018 0.000 1.011 133 I CA -0.784 60.510 61.300 -0.010 0.000 1.107 133 I CB 2.047 40.036 38.000 -0.017 0.000 1.285 133 I HN 0.694 nan 8.210 nan 0.000 0.436 134 E N 3.315 123.502 120.200 -0.021 0.000 2.438 134 E HA 0.001 4.349 4.350 -0.003 0.000 0.261 134 E C -0.179 176.399 176.600 -0.036 0.000 1.103 134 E CA -0.307 56.077 56.400 -0.026 0.000 0.959 134 E CB 0.497 30.183 29.700 -0.022 0.000 0.958 134 E HN 0.301 nan 8.360 nan 0.000 0.447 135 E N 1.943 122.119 120.200 -0.040 0.000 2.765 135 E HA -0.081 4.267 4.350 -0.003 0.000 0.256 135 E C 0.026 176.592 176.600 -0.056 0.000 0.935 135 E CA 1.050 57.419 56.400 -0.052 0.000 0.954 135 E CB -0.017 29.656 29.700 -0.046 0.000 0.908 135 E HN 0.402 nan 8.360 nan 0.000 0.500 136 M N -0.833 118.721 119.600 -0.076 0.000 2.949 136 M HA 0.342 4.821 4.480 -0.003 0.000 0.270 136 M C -0.690 175.538 176.300 -0.120 0.000 1.221 136 M CA -0.993 54.256 55.300 -0.085 0.000 0.818 136 M CB 1.858 34.406 32.600 -0.087 0.000 1.635 136 M HN 0.103 nan 8.290 nan 0.000 0.492 137 S N 0.926 116.557 115.700 -0.115 0.000 2.480 137 S HA 0.807 5.275 4.470 -0.003 0.000 0.286 137 S C -1.082 173.391 174.600 -0.210 0.000 1.180 137 S CA -0.599 57.522 58.200 -0.132 0.000 1.075 137 S CB 0.311 63.468 63.200 -0.071 0.000 0.996 137 S HN 0.610 nan 8.310 nan 0.000 0.487 138 L N 5.352 126.365 121.223 -0.349 0.000 2.371 138 L HA 0.632 4.971 4.340 -0.003 0.000 0.262 138 L C -2.120 174.600 176.870 -0.249 0.000 1.006 138 L CA -2.187 52.388 54.840 -0.441 0.000 0.818 138 L CB 2.473 43.982 42.059 -0.916 0.000 1.354 138 L HN 0.552 nan 8.230 nan 0.000 0.415 139 P HA 0.484 nan 4.420 nan 0.000 0.279 139 P C -0.067 177.340 177.300 0.179 0.000 1.252 139 P CA 0.160 63.287 63.100 0.044 0.000 0.811 139 P CB 1.588 33.303 31.700 0.025 0.000 1.035 140 G N 1.163 110.082 108.800 0.199 0.000 2.660 140 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.247 140 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.247 140 G C -0.760 174.306 174.900 0.278 0.000 1.328 140 G CA -0.830 44.395 45.100 0.209 0.000 0.884 140 G HN 0.712 nan 8.290 nan 0.000 0.531 141 R N -0.200 120.399 120.500 0.165 0.000 2.560 141 R HA 0.561 4.899 4.340 -0.003 0.000 0.270 141 R C 0.372 176.692 176.300 0.033 0.000 1.074 141 R CA 0.135 56.278 56.100 0.070 0.000 1.140 141 R CB 0.803 31.078 30.300 -0.040 0.000 1.073 141 R HN 0.725 nan 8.270 nan 0.000 0.527 142 W N 0.596 121.743 121.300 -0.255 0.000 2.902 142 W HA 0.578 5.236 4.660 -0.003 0.000 0.346 142 W C -1.132 175.235 176.519 -0.254 0.000 1.139 142 W CA -0.975 56.082 57.345 -0.480 0.000 1.139 142 W CB 0.761 29.687 29.460 -0.890 0.000 1.439 142 W HN 0.218 nan 8.180 nan 0.000 0.558 143 K N 1.752 122.157 120.400 0.010 0.000 2.385 143 K HA 0.480 4.798 4.320 -0.003 0.000 0.248 143 K C -2.564 174.149 176.600 0.189 0.000 0.955 143 K CA -1.766 54.490 56.287 -0.052 0.000 0.816 143 K CB 2.877 35.349 32.500 -0.046 0.000 1.250 143 K HN 0.117 nan 8.250 nan 0.000 0.434 144 P HA 0.290 nan 4.420 nan 0.000 0.282 144 P C -1.014 176.359 177.300 0.121 0.000 1.249 144 P CA -0.475 62.756 63.100 0.218 0.000 0.806 144 P CB 1.092 32.872 31.700 0.133 0.000 0.984 145 K N 2.147 122.620 120.400 0.122 0.000 2.501 145 K HA 0.456 4.774 4.320 -0.003 0.000 0.252 145 K C -0.943 175.703 176.600 0.077 0.000 0.934 145 K CA -0.876 55.459 56.287 0.080 0.000 0.797 145 K CB 2.552 35.096 32.500 0.073 0.000 1.270 145 K HN 0.485 nan 8.250 nan 0.000 0.431 146 M N 5.144 124.784 119.600 0.066 0.000 2.101 146 M HA 0.457 4.935 4.480 -0.003 0.000 0.340 146 M C -0.735 175.649 176.300 0.140 0.000 1.057 146 M CA -0.538 54.813 55.300 0.084 0.000 0.984 146 M CB 0.425 33.037 32.600 0.019 0.000 1.560 146 M HN 0.560 nan 8.290 nan 0.000 0.435 147 I N 1.456 122.133 120.570 0.179 0.000 2.693 147 I HA 1.051 5.219 4.170 -0.003 0.000 0.303 147 I C -0.134 176.120 176.117 0.229 0.000 1.025 147 I CA -0.940 60.466 61.300 0.177 0.000 1.086 147 I CB 2.079 40.133 38.000 0.090 0.000 1.268 147 I HN 0.686 nan 8.210 nan 0.000 0.440 148 G N 1.514 110.385 108.800 0.119 0.000 2.498 148 G HA2 0.789 4.748 3.960 -0.003 0.000 0.312 148 G HA3 0.789 4.748 3.960 -0.003 0.000 0.312 148 G C -0.779 174.005 174.900 -0.194 0.000 1.230 148 G CA -0.590 44.393 45.100 -0.195 0.000 0.968 148 G HN 1.118 nan 8.290 nan 0.000 0.481 149 G N -0.796 107.821 108.800 -0.306 0.000 2.815 149 G HA2 0.500 4.458 3.960 -0.003 0.000 0.305 149 G HA3 0.500 4.458 3.960 -0.003 0.000 0.305 149 G C -0.980 173.796 174.900 -0.206 0.000 1.277 149 G CA -0.920 44.068 45.100 -0.187 0.000 0.795 149 G HN 0.688 nan 8.290 nan 0.000 0.528 150 I N 1.149 121.640 120.570 -0.133 0.000 2.588 150 I HA 0.351 4.519 4.170 -0.003 0.000 0.283 150 I C 1.532 177.576 176.117 -0.122 0.000 1.119 150 I CA 1.971 63.202 61.300 -0.115 0.000 1.419 150 I CB 1.185 39.139 38.000 -0.076 0.000 1.394 150 I HN 1.179 nan 8.210 nan 0.000 0.562 151 G N 3.486 112.216 108.800 -0.117 0.000 2.284 151 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.230 151 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.230 151 G C 0.524 175.343 174.900 -0.136 0.000 1.021 151 G CA -0.193 44.848 45.100 -0.098 0.000 0.619 151 G HN 1.533 nan 8.290 nan 0.000 0.510 152 G N -1.088 107.548 108.800 -0.273 0.000 2.250 152 G HA2 0.435 4.393 3.960 -0.003 0.000 0.196 152 G HA3 0.435 4.393 3.960 -0.003 0.000 0.196 152 G C -0.661 173.859 174.900 -0.634 0.000 1.308 152 G CA -0.088 44.763 45.100 -0.414 0.000 1.207 152 G HN 1.151 nan 8.290 nan 0.000 0.505 153 F N 0.897 120.848 119.950 0.002 0.000 2.561 153 F HA 0.829 5.356 4.527 -0.001 0.000 0.321 153 F C 0.690 176.492 175.800 0.003 0.000 1.065 153 F CA -0.622 57.380 58.000 0.004 0.000 0.934 153 F CB 2.156 41.159 39.000 0.006 0.000 1.215 153 F HN 0.664 nan 8.300 nan 0.000 0.471 154 I N -1.159 119.521 120.570 0.183 0.000 2.828 154 I HA 0.594 4.762 4.170 -0.003 0.000 0.302 154 I C -1.452 174.727 176.117 0.105 0.000 1.101 154 I CA -1.113 60.252 61.300 0.109 0.000 1.031 154 I CB 2.401 40.431 38.000 0.051 0.000 1.231 154 I HN 0.419 nan 8.210 nan 0.000 0.427 155 K N 4.062 124.504 120.400 0.071 0.000 2.201 155 K HA 0.652 4.971 4.320 -0.003 0.000 0.278 155 K C -0.616 175.998 176.600 0.023 0.000 1.027 155 K CA -0.673 55.648 56.287 0.056 0.000 0.909 155 K CB 2.079 34.611 32.500 0.054 0.000 1.062 155 K HN 0.606 nan 8.250 nan 0.000 0.465 156 V N -0.226 119.702 119.914 0.023 0.000 3.102 156 V HA 0.570 4.688 4.120 -0.003 0.000 0.312 156 V C -0.817 175.249 176.094 -0.048 0.000 1.135 156 V CA -1.378 60.909 62.300 -0.021 0.000 1.022 156 V CB 1.935 33.764 31.823 0.011 0.000 1.056 156 V HN 0.679 nan 8.190 nan 0.000 0.436 157 R N 1.595 122.001 120.500 -0.157 0.000 2.294 157 R HA 0.492 4.830 4.340 -0.003 0.000 0.319 157 R C -0.651 175.620 176.300 -0.049 0.000 0.984 157 R CA -0.428 55.523 56.100 -0.248 0.000 0.861 157 R CB 1.753 31.555 30.300 -0.831 0.000 1.104 157 R HN 0.894 nan 8.270 nan 0.000 0.451 158 Q N 3.321 123.138 119.800 0.028 0.000 2.303 158 Q HA 0.212 4.551 4.340 -0.003 0.000 0.257 158 Q C -1.454 174.486 176.000 -0.099 0.000 0.941 158 Q CA -0.451 55.370 55.803 0.030 0.000 0.931 158 Q CB 0.754 29.529 28.738 0.062 0.000 1.215 158 Q HN 0.506 nan 8.270 nan 0.000 0.437 159 Y N 2.325 122.691 120.300 0.111 0.000 2.352 159 Y HA 0.334 4.883 4.550 -0.002 0.000 0.339 159 Y C -0.246 175.695 175.900 0.069 0.000 0.992 159 Y CA -0.805 57.357 58.100 0.102 0.000 1.100 159 Y CB 1.559 40.064 38.460 0.075 0.000 1.192 159 Y HN 0.589 nan 8.280 nan 0.000 0.458 160 D N 1.815 122.327 120.400 0.187 0.000 2.268 160 D HA 0.201 4.840 4.640 -0.003 0.000 0.249 160 D C -0.208 176.157 176.300 0.109 0.000 1.008 160 D CA -0.462 53.610 54.000 0.120 0.000 0.939 160 D CB 1.583 42.429 40.800 0.076 0.000 1.170 160 D HN 0.516 nan 8.370 nan 0.000 0.468 161 Q N 0.110 119.956 119.800 0.078 0.000 2.463 161 Q HA -0.147 4.191 4.340 -0.003 0.000 0.299 161 Q C -1.187 174.848 176.000 0.058 0.000 1.353 161 Q CA 0.357 56.196 55.803 0.059 0.000 0.828 161 Q CB -1.001 27.769 28.738 0.052 0.000 1.157 161 Q HN 0.359 nan 8.270 nan 0.000 0.436 162 I N 1.185 121.791 120.570 0.060 0.000 2.365 162 I HA 0.252 4.420 4.170 -0.003 0.000 0.291 162 I C 0.989 177.122 176.117 0.026 0.000 1.004 162 I CA -0.575 60.750 61.300 0.041 0.000 1.311 162 I CB 0.854 38.876 38.000 0.037 0.000 1.401 162 I HN 0.219 nan 8.210 nan 0.000 0.491 163 I N 7.238 127.818 120.570 0.016 0.000 2.471 163 I HA 0.259 4.427 4.170 -0.003 0.000 0.286 163 I C 0.144 176.265 176.117 0.008 0.000 1.079 163 I CA 0.318 61.626 61.300 0.013 0.000 1.398 163 I CB 0.656 38.662 38.000 0.009 0.000 1.403 163 I HN 0.441 nan 8.210 nan 0.000 0.530 164 I N 5.997 126.575 120.570 0.014 0.000 2.692 164 I HA 0.357 4.526 4.170 -0.003 0.000 0.293 164 I C -1.111 175.020 176.117 0.022 0.000 1.200 164 I CA -0.375 60.932 61.300 0.013 0.000 1.036 164 I CB 1.945 39.952 38.000 0.013 0.000 1.258 164 I HN 0.563 nan 8.210 nan 0.000 0.421 165 E N 7.244 127.457 120.200 0.022 0.000 2.179 165 E HA 0.500 4.849 4.350 -0.003 0.000 0.275 165 E C -1.179 175.447 176.600 0.043 0.000 0.945 165 E CA -0.786 55.636 56.400 0.036 0.000 0.792 165 E CB 2.213 31.929 29.700 0.026 0.000 1.125 165 E HN 0.333 nan 8.360 nan 0.000 0.397 166 I N 2.339 122.950 120.570 0.069 0.000 2.420 166 I HA 0.220 4.388 4.170 -0.003 0.000 0.282 166 I C 0.433 176.605 176.117 0.091 0.000 1.019 166 I CA -0.538 60.796 61.300 0.057 0.000 1.130 166 I CB 0.576 38.596 38.000 0.034 0.000 1.262 166 I HN 0.751 nan 8.210 nan 0.000 0.454 167 A N 4.876 127.742 122.820 0.076 0.000 2.783 167 A HA -0.087 4.231 4.320 -0.003 0.000 0.292 167 A C 1.522 179.217 177.584 0.185 0.000 1.495 167 A CA 1.414 53.512 52.037 0.103 0.000 0.787 167 A CB -1.813 17.233 19.000 0.077 0.000 1.017 167 A HN 2.019 nan 8.150 nan 0.000 0.516 168 G N -2.378 106.492 108.800 0.117 0.000 2.205 168 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.261 168 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.261 168 G C 0.017 174.914 174.900 -0.004 0.000 0.980 168 G CA 0.688 45.820 45.100 0.054 0.000 0.632 168 G HN 1.508 nan 8.290 nan 0.000 0.533 169 H N 1.161 120.233 119.070 0.004 0.000 2.527 169 H HA 0.342 4.897 4.556 -0.002 0.000 0.321 169 H C 0.235 175.566 175.328 0.005 0.000 1.087 169 H CA -0.194 55.856 56.048 0.005 0.000 1.337 169 H CB 0.891 30.656 29.762 0.006 0.000 1.440 169 H HN 0.203 nan 8.280 nan 0.000 0.490 170 K N 1.985 122.429 120.400 0.074 0.000 2.276 170 K HA 0.530 4.849 4.320 -0.003 0.000 0.283 170 K C -0.461 176.173 176.600 0.057 0.000 1.044 170 K CA -0.418 55.897 56.287 0.046 0.000 0.944 170 K CB 1.290 33.800 32.500 0.015 0.000 1.012 170 K HN 0.592 nan 8.250 nan 0.000 0.472 171 A N 3.514 126.361 122.820 0.045 0.000 2.527 171 A HA 0.727 5.046 4.320 -0.003 0.000 0.293 171 A C -1.170 176.433 177.584 0.030 0.000 1.117 171 A CA -0.770 51.291 52.037 0.039 0.000 0.723 171 A CB 1.313 20.336 19.000 0.039 0.000 1.313 171 A HN 0.666 nan 8.150 nan 0.000 0.411 172 I N 1.135 121.723 120.570 0.029 0.000 2.529 172 I HA 0.589 4.757 4.170 -0.003 0.000 0.284 172 I C 0.233 176.370 176.117 0.033 0.000 1.088 172 I CA 0.162 61.480 61.300 0.029 0.000 1.062 172 I CB 1.682 39.697 38.000 0.026 0.000 1.218 172 I HN 1.054 nan 8.210 nan 0.000 0.442 173 G N 3.926 112.749 108.800 0.038 0.000 2.494 173 G HA2 0.284 4.243 3.960 -0.003 0.000 0.308 173 G HA3 0.284 4.243 3.960 -0.003 0.000 0.308 173 G C -1.207 173.726 174.900 0.055 0.000 1.263 173 G CA -0.346 44.780 45.100 0.042 0.000 0.840 173 G HN 0.273 nan 8.290 nan 0.000 0.479 174 T N 0.436 115.024 114.554 0.057 0.000 2.832 174 T HA 0.518 4.867 4.350 -0.003 0.000 0.296 174 T C -0.271 174.475 174.700 0.077 0.000 0.968 174 T CA 0.043 62.188 62.100 0.075 0.000 1.107 174 T CB 1.255 70.162 68.868 0.064 0.000 0.916 174 T HN 0.528 nan 8.240 nan 0.000 0.517 175 V N 5.235 125.215 119.914 0.110 0.000 2.531 175 V HA 0.421 4.539 4.120 -0.003 0.000 0.301 175 V C -0.178 176.005 176.094 0.147 0.000 1.034 175 V CA -0.904 61.457 62.300 0.101 0.000 0.865 175 V CB 1.625 33.491 31.823 0.071 0.000 0.995 175 V HN 0.722 nan 8.190 nan 0.000 0.424 176 L N 5.014 126.298 121.223 0.102 0.000 2.307 176 L HA 0.694 5.033 4.340 -0.003 0.000 0.282 176 L C -0.604 176.314 176.870 0.079 0.000 1.051 176 L CA -0.731 54.169 54.840 0.099 0.000 0.804 176 L CB 1.717 43.813 42.059 0.062 0.000 1.197 176 L HN 0.334 nan 8.230 nan 0.000 0.431 177 V N 1.822 121.784 119.914 0.079 0.000 2.487 177 V HA 0.943 5.062 4.120 -0.003 0.000 0.298 177 V C 0.313 176.389 176.094 -0.030 0.000 1.028 177 V CA -0.237 62.078 62.300 0.024 0.000 0.860 177 V CB 1.395 33.243 31.823 0.042 0.000 0.991 177 V HN 1.032 nan 8.190 nan 0.000 0.427 178 G N 5.002 113.782 108.800 -0.034 0.000 2.325 178 G HA2 0.403 4.362 3.960 -0.003 0.000 0.295 178 G HA3 0.403 4.362 3.960 -0.003 0.000 0.295 178 G C -3.142 171.742 174.900 -0.027 0.000 1.274 178 G CA -0.486 44.588 45.100 -0.044 0.000 0.857 178 G HN 0.385 nan 8.290 nan 0.000 0.499 179 P HA 0.190 nan 4.420 nan 0.000 0.228 179 P C 0.320 177.614 177.300 -0.010 0.000 1.748 179 P CA 0.285 63.377 63.100 -0.015 0.000 0.909 179 P CB -0.216 31.478 31.700 -0.009 0.000 1.882 180 T N 1.271 115.818 114.554 -0.011 0.000 2.907 180 T HA 0.235 4.583 4.350 -0.003 0.000 0.298 180 T C -1.364 173.329 174.700 -0.012 0.000 1.017 180 T CA -1.623 60.471 62.100 -0.010 0.000 1.118 180 T CB 0.524 69.387 68.868 -0.009 0.000 0.948 180 T HN -0.019 nan 8.240 nan 0.000 0.531 181 P HA 0.074 nan 4.420 nan 0.000 0.222 181 P C -0.153 177.140 177.300 -0.013 0.000 1.147 181 P CA 0.524 63.616 63.100 -0.013 0.000 0.790 181 P CB 0.032 31.723 31.700 -0.015 0.000 0.780 182 V N -5.084 114.823 119.914 -0.013 0.000 3.087 182 V HA 0.518 4.637 4.120 -0.003 0.000 0.306 182 V C -1.078 175.010 176.094 -0.011 0.000 1.187 182 V CA -1.383 60.910 62.300 -0.012 0.000 0.999 182 V CB 2.004 33.820 31.823 -0.012 0.000 1.049 182 V HN -0.285 nan 8.190 nan 0.000 0.431 183 N N 2.477 121.171 118.700 -0.010 0.000 2.470 183 N HA 0.559 5.297 4.740 -0.003 0.000 0.268 183 N C -0.743 174.763 175.510 -0.007 0.000 1.136 183 N CA 0.169 53.214 53.050 -0.009 0.000 0.961 183 N CB 1.110 39.592 38.487 -0.009 0.000 1.067 183 N HN 0.753 nan 8.380 nan 0.000 0.468 184 I N 2.952 123.519 120.570 -0.005 0.000 2.436 184 I HA 0.303 4.471 4.170 -0.003 0.000 0.289 184 I C -0.376 175.740 176.117 -0.002 0.000 1.010 184 I CA -0.794 60.503 61.300 -0.005 0.000 1.098 184 I CB 1.809 39.806 38.000 -0.006 0.000 1.266 184 I HN 0.144 nan 8.210 nan 0.000 0.434 185 I N 5.426 125.994 120.570 -0.003 0.000 2.307 185 I HA 0.382 4.550 4.170 -0.003 0.000 0.289 185 I C 0.807 176.923 176.117 -0.003 0.000 1.021 185 I CA 0.010 61.310 61.300 -0.001 0.000 1.224 185 I CB 0.502 38.500 38.000 -0.004 0.000 1.376 185 I HN 0.623 nan 8.210 nan 0.000 0.470 186 G N 5.754 114.555 108.800 0.002 0.000 2.568 186 G HA2 0.407 4.365 3.960 -0.003 0.000 0.293 186 G HA3 0.407 4.365 3.960 -0.003 0.000 0.293 186 G C 0.820 175.721 174.900 0.003 0.000 1.347 186 G CA -0.525 44.577 45.100 0.002 0.000 1.039 186 G HN 0.546 nan 8.290 nan 0.000 0.523 187 R N 0.151 120.654 120.500 0.004 0.000 2.189 187 R HA -0.104 4.234 4.340 -0.003 0.000 0.223 187 R C 2.366 178.670 176.300 0.007 0.000 1.092 187 R CA 1.212 57.314 56.100 0.004 0.000 0.989 187 R CB -0.135 30.168 30.300 0.005 0.000 0.876 187 R HN 0.688 nan 8.270 nan 0.000 0.457 188 N N 1.313 120.020 118.700 0.012 0.000 2.149 188 N HA -0.197 4.541 4.740 -0.003 0.000 0.188 188 N C 1.508 177.027 175.510 0.015 0.000 1.019 188 N CA 1.492 54.552 53.050 0.016 0.000 0.857 188 N CB -0.238 38.262 38.487 0.022 0.000 0.997 188 N HN 0.294 nan 8.380 nan 0.000 0.426 189 L N -0.238 120.992 121.223 0.013 0.000 2.515 189 L HA 0.231 4.570 4.340 -0.003 0.000 0.223 189 L C 2.396 179.267 176.870 0.002 0.000 1.079 189 L CA -0.043 54.804 54.840 0.012 0.000 0.857 189 L CB -0.099 41.969 42.059 0.015 0.000 1.050 189 L HN -0.010 nan 8.230 nan 0.000 0.476 190 L N 0.256 121.476 121.223 -0.005 0.000 2.079 190 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 190 L C 2.823 179.684 176.870 -0.016 0.000 1.081 190 L CA 1.991 56.821 54.840 -0.017 0.000 0.752 190 L CB -0.942 41.107 42.059 -0.017 0.000 0.896 190 L HN 0.447 nan 8.230 nan 0.000 0.433 191 T N -3.606 110.946 114.554 -0.004 0.000 2.821 191 T HA -0.222 4.126 4.350 -0.003 0.000 0.267 191 T C 1.777 176.480 174.700 0.004 0.000 1.046 191 T CA 0.909 63.009 62.100 -0.001 0.000 1.139 191 T CB -0.280 68.591 68.868 0.005 0.000 0.871 191 T HN 0.356 nan 8.240 nan 0.000 0.454 192 Q N 0.879 120.685 119.800 0.010 0.000 2.170 192 Q HA 0.037 4.375 4.340 -0.003 0.000 0.203 192 Q C 2.341 178.357 176.000 0.027 0.000 0.976 192 Q CA 1.436 57.252 55.803 0.020 0.000 0.858 192 Q CB -0.396 28.357 28.738 0.025 0.000 0.907 192 Q HN 0.858 nan 8.270 nan 0.000 0.433 193 I N -4.282 116.292 120.570 0.007 0.000 3.793 193 I HA 0.334 4.502 4.170 -0.003 0.000 0.315 193 I C 0.825 176.918 176.117 -0.040 0.000 1.275 193 I CA 0.599 61.894 61.300 -0.007 0.000 1.214 193 I CB 0.090 38.039 38.000 -0.085 0.000 1.018 193 I HN 0.142 nan 8.210 nan 0.000 0.439 194 G N 1.780 110.569 108.800 -0.019 0.000 2.137 194 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.237 194 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.237 194 G C 0.319 175.198 174.900 -0.035 0.000 1.002 194 G CA 0.014 45.105 45.100 -0.015 0.000 0.702 194 G HN 0.934 nan 8.290 nan 0.000 0.515 195 A N 0.159 122.950 122.820 -0.047 0.000 2.401 195 A HA 0.834 5.153 4.320 -0.003 0.000 0.259 195 A C 0.782 178.352 177.584 -0.023 0.000 1.103 195 A CA 1.066 53.075 52.037 -0.046 0.000 0.789 195 A CB 0.549 19.517 19.000 -0.054 0.000 1.035 195 A HN 1.848 nan 8.150 nan 0.000 0.491 196 T N 0.069 114.613 114.554 -0.018 0.000 2.906 196 T HA 0.666 5.015 4.350 -0.003 0.000 0.295 196 T C -0.500 174.204 174.700 0.006 0.000 1.075 196 T CA -0.729 61.368 62.100 -0.006 0.000 1.005 196 T CB 0.878 69.740 68.868 -0.010 0.000 1.136 196 T HN 0.438 nan 8.240 nan 0.000 0.498 197 L N 2.074 123.312 121.223 0.025 0.000 2.307 197 L HA 0.556 4.894 4.340 -0.003 0.000 0.282 197 L C 0.071 176.984 176.870 0.071 0.000 1.051 197 L CA -0.801 54.078 54.840 0.065 0.000 0.804 197 L CB 0.977 43.101 42.059 0.108 0.000 1.197 197 L HN 0.698 nan 8.230 nan 0.000 0.431 198 N N 3.647 122.411 118.700 0.107 0.000 2.310 198 N HA 0.631 5.370 4.740 -0.003 0.000 0.292 198 N C -1.297 174.323 175.510 0.183 0.000 1.049 198 N CA -0.302 52.777 53.050 0.048 0.000 0.849 198 N CB 2.827 41.323 38.487 0.014 0.000 1.532 198 N HN 0.403 nan 8.380 nan 0.000 0.479 199 F N 0.000 119.940 119.950 -0.016 0.000 2.286 199 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 199 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 199 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574