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 2aod_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 0.000 177.312 177.300 0.019 0.000 1.155 101 P CA 0.000 63.121 63.100 0.034 0.000 0.800 101 P CB 0.000 31.721 31.700 0.035 0.000 0.726 102 Q N 0.867 120.683 119.800 0.027 0.000 2.347 102 Q HA 0.630 4.968 4.340 -0.004 0.000 0.262 102 Q C -0.992 175.029 176.000 0.034 0.000 0.980 102 Q CA -0.592 55.227 55.803 0.028 0.000 0.867 102 Q CB 0.761 29.521 28.738 0.037 0.000 1.242 102 Q HN 0.359 nan 8.270 nan 0.000 0.453 103 I N 4.136 124.721 120.570 0.024 0.000 2.355 103 I HA 0.265 4.433 4.170 -0.004 0.000 0.288 103 I C 0.547 176.678 176.117 0.024 0.000 0.999 103 I CA -0.691 60.625 61.300 0.027 0.000 1.163 103 I CB 1.691 39.697 38.000 0.010 0.000 1.316 103 I HN 0.670 nan 8.210 nan 0.000 0.454 104 T N 3.543 118.131 114.554 0.056 0.000 2.788 104 T HA 0.490 4.838 4.350 -0.004 0.000 0.280 104 T C 0.446 175.122 174.700 -0.039 0.000 0.984 104 T CA -0.563 61.560 62.100 0.038 0.000 0.972 104 T CB 1.341 70.346 68.868 0.229 0.000 1.039 104 T HN 0.494 nan 8.240 nan 0.000 0.530 105 L N -0.483 120.596 121.223 -0.240 0.000 3.014 105 L HA 0.333 4.670 4.340 -0.004 0.000 0.263 105 L C 1.077 177.777 176.870 -0.282 0.000 1.207 105 L CA -0.573 54.116 54.840 -0.251 0.000 1.017 105 L CB -0.128 41.761 42.059 -0.283 0.000 1.360 105 L HN 0.755 nan 8.230 nan 0.000 0.560 106 W N 1.061 122.355 121.300 -0.011 0.000 2.374 106 W HA -0.049 4.609 4.660 -0.003 0.000 0.288 106 W C 1.075 177.587 176.519 -0.011 0.000 1.218 106 W CA 0.414 57.752 57.345 -0.011 0.000 1.245 106 W CB -0.019 29.436 29.460 -0.008 0.000 1.126 106 W HN -0.021 nan 8.180 nan 0.000 0.545 107 K N -0.221 120.280 120.400 0.168 0.000 2.295 107 K HA 0.427 4.744 4.320 -0.004 0.000 0.239 107 K C -0.089 176.533 176.600 0.036 0.000 0.991 107 K CA -1.138 55.204 56.287 0.091 0.000 0.845 107 K CB 1.385 33.937 32.500 0.086 0.000 1.197 107 K HN -0.344 nan 8.250 nan 0.000 0.441 108 R N 2.073 122.585 120.500 0.021 0.000 2.585 108 R HA 0.015 4.353 4.340 -0.004 0.000 0.275 108 R C -1.965 174.337 176.300 0.004 0.000 1.018 108 R CA -0.937 55.164 56.100 0.002 0.000 1.072 108 R CB 0.037 30.337 30.300 0.000 0.000 0.953 108 R HN 0.308 nan 8.270 nan 0.000 0.419 109 P HA 0.061 nan 4.420 nan 0.000 0.231 109 P C -0.772 176.527 177.300 -0.003 0.000 1.811 109 P CA 0.177 63.275 63.100 -0.004 0.000 1.051 109 P CB 0.111 31.801 31.700 -0.016 0.000 1.951 110 L N 2.925 124.150 121.223 0.004 0.000 2.305 110 L HA 0.455 4.793 4.340 -0.004 0.000 0.281 110 L C 0.929 177.803 176.870 0.007 0.000 1.085 110 L CA -0.716 54.126 54.840 0.004 0.000 0.813 110 L CB 1.457 43.519 42.059 0.005 0.000 1.157 110 L HN 0.116 nan 8.230 nan 0.000 0.436 111 V N -0.675 119.242 119.914 0.006 0.000 3.141 111 V HA 0.615 4.732 4.120 -0.004 0.000 0.312 111 V C -0.103 175.997 176.094 0.010 0.000 1.157 111 V CA -0.684 61.623 62.300 0.011 0.000 1.041 111 V CB 1.924 33.754 31.823 0.011 0.000 1.071 111 V HN 0.628 nan 8.190 nan 0.000 0.441 112 T N 3.847 118.410 114.554 0.015 0.000 2.856 112 T HA 0.668 5.015 4.350 -0.004 0.000 0.292 112 T C 0.031 174.740 174.700 0.015 0.000 0.980 112 T CA 0.096 62.203 62.100 0.012 0.000 1.091 112 T CB 0.573 69.449 68.868 0.013 0.000 0.936 112 T HN 0.935 nan 8.240 nan 0.000 0.503 113 I N -0.252 120.324 120.570 0.009 0.000 2.910 113 I HA 0.803 4.971 4.170 -0.004 0.000 0.310 113 I C -0.602 175.517 176.117 0.004 0.000 1.043 113 I CA -1.285 60.021 61.300 0.010 0.000 1.053 113 I CB 2.103 40.106 38.000 0.005 0.000 1.242 113 I HN 0.383 nan 8.210 nan 0.000 0.452 114 K N 4.520 124.923 120.400 0.004 0.000 2.507 114 K HA 0.700 5.017 4.320 -0.004 0.000 0.252 114 K C -1.895 174.701 176.600 -0.007 0.000 0.943 114 K CA -0.648 55.638 56.287 -0.002 0.000 0.808 114 K CB 2.216 34.716 32.500 0.000 0.000 1.142 114 K HN 0.827 nan 8.250 nan 0.000 0.426 115 I N 2.672 123.233 120.570 -0.016 0.000 2.644 115 I HA 0.384 4.551 4.170 -0.004 0.000 0.291 115 I C 0.358 176.455 176.117 -0.034 0.000 1.180 115 I CA 0.097 61.381 61.300 -0.026 0.000 1.040 115 I CB 1.878 39.858 38.000 -0.034 0.000 1.255 115 I HN 0.867 nan 8.210 nan 0.000 0.422 116 G N 4.495 113.273 108.800 -0.036 0.000 2.225 116 G HA2 -0.138 3.819 3.960 -0.004 0.000 0.267 116 G HA3 -0.138 3.819 3.960 -0.004 0.000 0.267 116 G C 1.076 175.961 174.900 -0.027 0.000 1.024 116 G CA 0.557 45.634 45.100 -0.038 0.000 0.784 116 G HN 2.141 nan 8.290 nan 0.000 0.507 117 G N -2.192 106.597 108.800 -0.019 0.000 2.179 117 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.260 117 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.260 117 G C 0.150 175.042 174.900 -0.014 0.000 0.977 117 G CA 1.199 46.290 45.100 -0.014 0.000 0.641 117 G HN 1.288 nan 8.290 nan 0.000 0.533 118 Q N -0.433 119.356 119.800 -0.017 0.000 2.342 118 Q HA 0.731 5.068 4.340 -0.004 0.000 0.267 118 Q C 0.224 176.216 176.000 -0.013 0.000 1.038 118 Q CA -0.809 54.985 55.803 -0.016 0.000 0.832 118 Q CB 2.024 30.749 28.738 -0.021 0.000 1.323 118 Q HN 0.320 nan 8.270 nan 0.000 0.448 119 L N 2.214 123.431 121.223 -0.010 0.000 2.326 119 L HA 0.483 4.821 4.340 -0.004 0.000 0.278 119 L C -0.089 176.776 176.870 -0.009 0.000 1.092 119 L CA -0.157 54.679 54.840 -0.007 0.000 0.810 119 L CB 0.515 42.572 42.059 -0.003 0.000 1.153 119 L HN 0.480 nan 8.230 nan 0.000 0.439 120 K N 1.875 122.270 120.400 -0.007 0.000 2.480 120 K HA 0.470 4.788 4.320 -0.004 0.000 0.258 120 K C -1.231 175.366 176.600 -0.005 0.000 0.990 120 K CA -1.058 55.224 56.287 -0.009 0.000 0.857 120 K CB 2.316 34.807 32.500 -0.014 0.000 1.384 120 K HN 0.322 nan 8.250 nan 0.000 0.446 121 E N 0.788 120.985 120.200 -0.005 0.000 2.231 121 E HA 0.602 4.949 4.350 -0.004 0.000 0.277 121 E C -1.030 175.567 176.600 -0.005 0.000 0.999 121 E CA -0.441 55.958 56.400 -0.003 0.000 0.827 121 E CB 1.908 31.607 29.700 -0.002 0.000 1.101 121 E HN 0.676 nan 8.360 nan 0.000 0.393 122 A N 2.253 125.071 122.820 -0.003 0.000 2.594 122 A HA 0.584 4.901 4.320 -0.004 0.000 0.291 122 A C -1.606 175.974 177.584 -0.005 0.000 1.105 122 A CA -0.699 51.334 52.037 -0.005 0.000 0.694 122 A CB 1.232 20.229 19.000 -0.005 0.000 1.291 122 A HN 0.402 nan 8.150 nan 0.000 0.410 123 L N 1.263 122.481 121.223 -0.008 0.000 2.272 123 L HA 0.562 4.900 4.340 -0.004 0.000 0.289 123 L C -0.792 176.070 176.870 -0.013 0.000 1.032 123 L CA -0.296 54.538 54.840 -0.011 0.000 0.810 123 L CB 0.730 42.781 42.059 -0.013 0.000 1.205 123 L HN 0.577 nan 8.230 nan 0.000 0.422 124 L N 5.006 126.220 121.223 -0.015 0.000 2.385 124 L HA 0.263 4.601 4.340 -0.004 0.000 0.281 124 L C -0.375 176.482 176.870 -0.021 0.000 1.106 124 L CA 0.036 54.865 54.840 -0.018 0.000 0.856 124 L CB 0.245 42.290 42.059 -0.022 0.000 1.186 124 L HN 0.583 nan 8.230 nan 0.000 0.453 125 D N 1.929 122.318 120.400 -0.019 0.000 2.446 125 D HA 0.105 4.742 4.640 -0.004 0.000 0.251 125 D C 1.177 177.467 176.300 -0.018 0.000 1.137 125 D CA -0.391 53.596 54.000 -0.020 0.000 0.890 125 D CB 1.410 42.199 40.800 -0.019 0.000 1.071 125 D HN 0.583 nan 8.370 nan 0.000 0.528 126 T N -0.294 114.249 114.554 -0.019 0.000 3.007 126 T HA -0.002 4.345 4.350 -0.004 0.000 0.270 126 T C 1.679 176.372 174.700 -0.012 0.000 1.107 126 T CA 0.722 62.814 62.100 -0.013 0.000 1.118 126 T CB 0.034 68.895 68.868 -0.010 0.000 0.889 126 T HN 0.300 nan 8.240 nan 0.000 0.506 127 G N 0.559 109.348 108.800 -0.018 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 0.350 175.240 174.900 -0.016 0.000 1.173 127 G CA 0.002 45.091 45.100 -0.019 0.000 0.779 127 G HN 0.821 nan 8.290 nan 0.000 0.540 128 A N 0.247 123.059 122.820 -0.012 0.000 2.303 128 A HA 0.552 4.869 4.320 -0.004 0.000 0.320 128 A C 0.594 178.178 177.584 0.000 0.000 1.192 128 A CA -0.516 51.517 52.037 -0.008 0.000 0.821 128 A CB 1.047 20.042 19.000 -0.008 0.000 1.188 128 A HN 0.026 nan 8.150 nan 0.000 0.492 129 D N 0.885 121.288 120.400 0.005 0.000 2.144 129 D HA -0.044 4.593 4.640 -0.004 0.000 0.200 129 D C 0.027 176.335 176.300 0.014 0.000 0.978 129 D CA 1.625 55.632 54.000 0.012 0.000 0.833 129 D CB 0.268 41.079 40.800 0.018 0.000 0.961 129 D HN 0.640 nan 8.370 nan 0.000 0.470 130 D N -0.812 119.597 120.400 0.016 0.000 2.493 130 D HA 0.255 4.892 4.640 -0.004 0.000 0.239 130 D C -0.441 175.869 176.300 0.016 0.000 1.049 130 D CA -0.380 53.633 54.000 0.021 0.000 1.008 130 D CB 1.598 42.415 40.800 0.029 0.000 1.398 130 D HN -0.271 nan 8.370 nan 0.000 0.513 131 T N 0.604 115.171 114.554 0.021 0.000 2.767 131 T HA 0.457 4.805 4.350 -0.004 0.000 0.288 131 T C -0.148 174.564 174.700 0.020 0.000 0.963 131 T CA -0.453 61.658 62.100 0.017 0.000 1.019 131 T CB 0.777 69.656 68.868 0.019 0.000 0.923 131 T HN 0.058 nan 8.240 nan 0.000 0.468 132 V N 5.427 125.347 119.914 0.011 0.000 2.525 132 V HA 0.547 4.664 4.120 -0.004 0.000 0.299 132 V C -0.623 175.470 176.094 -0.002 0.000 1.034 132 V CA -0.945 61.361 62.300 0.009 0.000 0.863 132 V CB 1.637 33.463 31.823 0.005 0.000 0.999 132 V HN 0.709 nan 8.190 nan 0.000 0.423 133 I N 2.257 122.824 120.570 -0.005 0.000 2.740 133 I HA 0.504 4.672 4.170 -0.004 0.000 0.303 133 I C 0.494 176.596 176.117 -0.025 0.000 1.044 133 I CA -0.796 60.493 61.300 -0.017 0.000 1.064 133 I CB 2.218 40.203 38.000 -0.025 0.000 1.249 133 I HN 0.674 nan 8.210 nan 0.000 0.433 134 E N 1.536 121.720 120.200 -0.028 0.000 2.425 134 E HA -0.011 4.336 4.350 -0.004 0.000 0.258 134 E C -0.223 176.351 176.600 -0.044 0.000 1.151 134 E CA -0.296 56.085 56.400 -0.032 0.000 0.958 134 E CB 0.542 30.226 29.700 -0.027 0.000 0.968 134 E HN 0.344 nan 8.360 nan 0.000 0.451 135 E N 2.082 122.254 120.200 -0.046 0.000 2.765 135 E HA -0.071 4.277 4.350 -0.004 0.000 0.256 135 E C -0.660 175.903 176.600 -0.062 0.000 0.935 135 E CA 0.962 57.327 56.400 -0.058 0.000 0.954 135 E CB -0.024 29.646 29.700 -0.050 0.000 0.908 135 E HN 0.448 nan 8.360 nan 0.000 0.500 136 M N 1.022 120.573 119.600 -0.083 0.000 2.833 136 M HA 0.442 4.920 4.480 -0.004 0.000 0.270 136 M C -1.191 175.034 176.300 -0.125 0.000 1.209 136 M CA -0.840 54.406 55.300 -0.090 0.000 0.826 136 M CB 1.524 34.070 32.600 -0.091 0.000 1.657 136 M HN 0.087 nan 8.290 nan 0.000 0.492 137 S N 1.771 117.402 115.700 -0.114 0.000 2.475 137 S HA 0.775 5.243 4.470 -0.004 0.000 0.281 137 S C -0.702 173.780 174.600 -0.197 0.000 1.198 137 S CA -0.703 57.421 58.200 -0.126 0.000 1.063 137 S CB 0.474 63.635 63.200 -0.065 0.000 0.972 137 S HN 0.482 nan 8.310 nan 0.000 0.486 138 L N 4.318 125.346 121.223 -0.326 0.000 2.354 138 L HA 0.613 4.950 4.340 -0.004 0.000 0.264 138 L C -2.085 174.664 176.870 -0.202 0.000 1.008 138 L CA -2.230 52.365 54.840 -0.408 0.000 0.819 138 L CB 1.951 43.457 42.059 -0.922 0.000 1.339 138 L HN 0.409 nan 8.230 nan 0.000 0.420 139 P HA 0.419 nan 4.420 nan 0.000 0.276 139 P C -0.044 177.373 177.300 0.195 0.000 1.244 139 P CA 0.178 63.313 63.100 0.059 0.000 0.801 139 P CB 1.374 33.096 31.700 0.037 0.000 1.006 140 G N 1.014 109.932 108.800 0.196 0.000 2.725 140 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.220 140 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.220 140 G C -0.710 174.351 174.900 0.269 0.000 1.357 140 G CA -0.773 44.451 45.100 0.207 0.000 0.866 140 G HN 0.733 nan 8.290 nan 0.000 0.548 141 R N -0.160 120.433 120.500 0.155 0.000 2.531 141 R HA 0.533 4.871 4.340 -0.004 0.000 0.273 141 R C 0.508 176.814 176.300 0.011 0.000 1.070 141 R CA 0.120 56.257 56.100 0.061 0.000 1.112 141 R CB 0.799 31.070 30.300 -0.048 0.000 1.049 141 R HN 0.707 nan 8.270 nan 0.000 0.508 142 W N 0.773 121.893 121.300 -0.299 0.000 2.820 142 W HA 0.588 5.245 4.660 -0.005 0.000 0.350 142 W C -0.980 175.383 176.519 -0.259 0.000 1.116 142 W CA -0.971 56.070 57.345 -0.507 0.000 1.146 142 W CB 0.648 29.547 29.460 -0.935 0.000 1.433 142 W HN 0.125 nan 8.180 nan 0.000 0.561 143 K N 1.769 122.160 120.400 -0.013 0.000 2.340 143 K HA 0.511 4.828 4.320 -0.004 0.000 0.244 143 K C -2.485 174.217 176.600 0.169 0.000 0.973 143 K CA -2.143 54.101 56.287 -0.071 0.000 0.828 143 K CB 2.357 34.822 32.500 -0.059 0.000 1.226 143 K HN 0.180 nan 8.250 nan 0.000 0.437 144 P HA 0.326 nan 4.420 nan 0.000 0.282 144 P C -1.065 176.310 177.300 0.125 0.000 1.249 144 P CA -0.398 62.828 63.100 0.209 0.000 0.806 144 P CB 1.234 33.001 31.700 0.112 0.000 0.984 145 K N 1.798 122.276 120.400 0.131 0.000 2.523 145 K HA 0.548 4.865 4.320 -0.004 0.000 0.257 145 K C -1.321 175.333 176.600 0.089 0.000 0.932 145 K CA -0.886 55.454 56.287 0.089 0.000 0.812 145 K CB 1.913 34.462 32.500 0.082 0.000 1.326 145 K HN 0.347 nan 8.250 nan 0.000 0.433 146 M N 5.905 125.554 119.600 0.082 0.000 2.268 146 M HA 0.525 5.002 4.480 -0.004 0.000 0.344 146 M C -1.123 175.266 176.300 0.147 0.000 1.106 146 M CA -0.535 54.829 55.300 0.108 0.000 1.010 146 M CB 0.994 33.639 32.600 0.074 0.000 1.649 146 M HN 0.557 nan 8.290 nan 0.000 0.443 147 I N 1.031 121.707 120.570 0.177 0.000 2.892 147 I HA 1.041 5.208 4.170 -0.004 0.000 0.306 147 I C -0.361 175.859 176.117 0.172 0.000 1.078 147 I CA -0.968 60.427 61.300 0.158 0.000 1.032 147 I CB 2.259 40.304 38.000 0.076 0.000 1.229 147 I HN 0.705 nan 8.210 nan 0.000 0.435 148 G N 1.393 110.214 108.800 0.035 0.000 2.453 148 G HA2 0.765 4.723 3.960 -0.004 0.000 0.323 148 G HA3 0.765 4.723 3.960 -0.004 0.000 0.323 148 G C -0.779 173.977 174.900 -0.239 0.000 1.198 148 G CA -0.599 44.303 45.100 -0.330 0.000 0.959 148 G HN 1.095 nan 8.290 nan 0.000 0.482 149 G N -0.332 108.281 108.800 -0.310 0.000 3.135 149 G HA2 0.433 4.391 3.960 -0.004 0.000 0.278 149 G HA3 0.433 4.391 3.960 -0.004 0.000 0.278 149 G C 0.611 175.389 174.900 -0.204 0.000 1.302 149 G CA -0.385 44.601 45.100 -0.190 0.000 0.880 149 G HN 0.595 nan 8.290 nan 0.000 0.574 150 I N 0.670 121.162 120.570 -0.130 0.000 2.248 150 I HA -0.013 4.154 4.170 -0.004 0.000 0.248 150 I C 2.346 178.394 176.117 -0.115 0.000 1.107 150 I CA 2.468 63.704 61.300 -0.106 0.000 1.373 150 I CB -0.155 37.802 38.000 -0.072 0.000 1.055 150 I HN 0.476 nan 8.210 nan 0.000 0.418 151 G N -1.262 107.465 108.800 -0.122 0.000 2.986 151 G HA2 0.529 4.487 3.960 -0.004 0.000 0.213 151 G HA3 0.529 4.487 3.960 -0.004 0.000 0.213 151 G C 0.669 175.494 174.900 -0.124 0.000 1.156 151 G CA 0.439 45.480 45.100 -0.099 0.000 0.763 151 G HN 0.821 nan 8.290 nan 0.000 0.547 152 G N -0.796 107.853 108.800 -0.251 0.000 2.260 152 G HA2 0.241 4.199 3.960 -0.004 0.000 0.250 152 G HA3 0.241 4.199 3.960 -0.004 0.000 0.250 152 G C -1.346 173.191 174.900 -0.605 0.000 1.340 152 G CA -1.058 43.827 45.100 -0.357 0.000 1.056 152 G HN 0.177 nan 8.290 nan 0.000 0.471 153 F N 0.823 120.775 119.950 0.003 0.000 2.492 153 F HA 0.839 5.365 4.527 -0.001 0.000 0.327 153 F C 0.862 176.665 175.800 0.006 0.000 1.079 153 F CA -0.618 57.385 58.000 0.005 0.000 0.967 153 F CB 1.993 40.997 39.000 0.007 0.000 1.169 153 F HN 0.646 nan 8.300 nan 0.000 0.472 154 I N -1.323 119.358 120.570 0.185 0.000 2.969 154 I HA 0.588 4.755 4.170 -0.004 0.000 0.307 154 I C -1.476 174.707 176.117 0.110 0.000 1.149 154 I CA -1.206 60.161 61.300 0.111 0.000 1.008 154 I CB 2.462 40.492 38.000 0.049 0.000 1.232 154 I HN 0.415 nan 8.210 nan 0.000 0.435 155 K N 3.638 124.085 120.400 0.079 0.000 2.172 155 K HA 0.652 4.970 4.320 -0.004 0.000 0.276 155 K C -0.596 176.026 176.600 0.036 0.000 1.013 155 K CA -0.690 55.638 56.287 0.069 0.000 0.913 155 K CB 2.055 34.597 32.500 0.069 0.000 1.055 155 K HN 0.590 nan 8.250 nan 0.000 0.461 156 V N -0.448 119.489 119.914 0.039 0.000 3.102 156 V HA 0.556 4.674 4.120 -0.004 0.000 0.312 156 V C -0.759 175.319 176.094 -0.026 0.000 1.135 156 V CA -1.388 60.907 62.300 -0.007 0.000 1.022 156 V CB 1.902 33.734 31.823 0.015 0.000 1.056 156 V HN 0.674 nan 8.190 nan 0.000 0.436 157 R N 1.632 122.043 120.500 -0.149 0.000 2.265 157 R HA 0.463 4.800 4.340 -0.004 0.000 0.319 157 R C -0.614 175.674 176.300 -0.019 0.000 1.006 157 R CA -0.387 55.563 56.100 -0.250 0.000 0.880 157 R CB 1.629 31.433 30.300 -0.826 0.000 1.077 157 R HN 0.891 nan 8.270 nan 0.000 0.454 158 Q N 3.490 123.327 119.800 0.063 0.000 2.331 158 Q HA 0.206 4.544 4.340 -0.004 0.000 0.257 158 Q C -1.459 174.512 176.000 -0.048 0.000 0.957 158 Q CA -0.461 55.378 55.803 0.060 0.000 0.923 158 Q CB 0.708 29.493 28.738 0.078 0.000 1.212 158 Q HN 0.488 nan 8.270 nan 0.000 0.443 159 Y N 2.260 122.626 120.300 0.110 0.000 2.352 159 Y HA 0.349 4.897 4.550 -0.003 0.000 0.339 159 Y C -0.206 175.735 175.900 0.068 0.000 0.992 159 Y CA -0.811 57.350 58.100 0.102 0.000 1.100 159 Y CB 1.520 40.024 38.460 0.074 0.000 1.192 159 Y HN 0.584 nan 8.280 nan 0.000 0.458 160 D N 1.605 122.119 120.400 0.190 0.000 2.272 160 D HA 0.219 4.856 4.640 -0.004 0.000 0.247 160 D C -0.344 176.022 176.300 0.110 0.000 0.990 160 D CA -0.459 53.613 54.000 0.121 0.000 0.931 160 D CB 1.455 42.301 40.800 0.077 0.000 1.195 160 D HN 0.587 nan 8.370 nan 0.000 0.477 161 Q N -0.147 119.700 119.800 0.078 0.000 2.468 161 Q HA -0.161 4.176 4.340 -0.004 0.000 0.289 161 Q C -0.567 175.468 176.000 0.058 0.000 1.299 161 Q CA 0.329 56.167 55.803 0.059 0.000 0.838 161 Q CB -0.639 28.130 28.738 0.052 0.000 1.195 161 Q HN 0.367 nan 8.270 nan 0.000 0.456 162 I N 1.138 121.744 120.570 0.060 0.000 2.395 162 I HA 0.221 4.389 4.170 -0.004 0.000 0.289 162 I C 0.943 177.075 176.117 0.026 0.000 1.023 162 I CA -0.303 61.021 61.300 0.040 0.000 1.350 162 I CB 0.829 38.849 38.000 0.033 0.000 1.409 162 I HN 0.160 nan 8.210 nan 0.000 0.507 163 I N 7.274 127.853 120.570 0.016 0.000 2.471 163 I HA 0.285 4.453 4.170 -0.004 0.000 0.286 163 I C 0.131 176.252 176.117 0.007 0.000 1.079 163 I CA 0.216 61.524 61.300 0.013 0.000 1.398 163 I CB 0.692 38.698 38.000 0.010 0.000 1.403 163 I HN 0.446 nan 8.210 nan 0.000 0.530 164 I N 6.082 126.659 120.570 0.013 0.000 2.644 164 I HA 0.336 4.504 4.170 -0.004 0.000 0.291 164 I C -1.005 175.125 176.117 0.021 0.000 1.180 164 I CA -0.398 60.908 61.300 0.011 0.000 1.040 164 I CB 2.115 40.121 38.000 0.010 0.000 1.255 164 I HN 0.599 nan 8.210 nan 0.000 0.422 165 E N 7.042 127.254 120.200 0.021 0.000 2.191 165 E HA 0.573 4.921 4.350 -0.004 0.000 0.278 165 E C -1.373 175.252 176.600 0.041 0.000 0.972 165 E CA -0.720 55.701 56.400 0.035 0.000 0.804 165 E CB 1.651 31.366 29.700 0.025 0.000 1.110 165 E HN 0.507 nan 8.360 nan 0.000 0.394 166 I N 3.493 124.103 120.570 0.067 0.000 2.448 166 I HA 0.308 4.475 4.170 -0.004 0.000 0.281 166 I C 0.156 176.331 176.117 0.097 0.000 1.027 166 I CA -0.396 60.938 61.300 0.057 0.000 1.111 166 I CB 1.713 39.732 38.000 0.032 0.000 1.236 166 I HN 0.765 nan 8.210 nan 0.000 0.452 167 A N 4.699 127.566 122.820 0.078 0.000 2.783 167 A HA -0.087 4.230 4.320 -0.004 0.000 0.292 167 A C 1.515 179.212 177.584 0.188 0.000 1.495 167 A CA 1.067 53.168 52.037 0.107 0.000 0.787 167 A CB -1.839 17.209 19.000 0.080 0.000 1.017 167 A HN 1.869 nan 8.150 nan 0.000 0.516 168 G N -2.482 106.387 108.800 0.116 0.000 2.176 168 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.253 168 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.253 168 G C -0.041 174.849 174.900 -0.018 0.000 0.979 168 G CA 0.628 45.754 45.100 0.044 0.000 0.641 168 G HN 1.515 nan 8.290 nan 0.000 0.530 169 H N 1.018 120.090 119.070 0.004 0.000 2.517 169 H HA 0.352 4.906 4.556 -0.004 0.000 0.317 169 H C 0.162 175.493 175.328 0.004 0.000 1.080 169 H CA -0.364 55.687 56.048 0.004 0.000 1.301 169 H CB 1.025 30.790 29.762 0.005 0.000 1.425 169 H HN 0.177 nan 8.280 nan 0.000 0.471 170 K N 1.895 122.342 120.400 0.077 0.000 2.249 170 K HA 0.553 4.871 4.320 -0.004 0.000 0.280 170 K C -0.449 176.187 176.600 0.060 0.000 1.033 170 K CA -0.440 55.877 56.287 0.050 0.000 0.946 170 K CB 1.402 33.914 32.500 0.020 0.000 1.005 170 K HN 0.596 nan 8.250 nan 0.000 0.469 171 A N 3.308 126.155 122.820 0.046 0.000 2.515 171 A HA 0.776 5.093 4.320 -0.004 0.000 0.296 171 A C -1.051 176.551 177.584 0.030 0.000 1.094 171 A CA -0.849 51.212 52.037 0.039 0.000 0.718 171 A CB 1.092 20.115 19.000 0.038 0.000 1.307 171 A HN 0.684 nan 8.150 nan 0.000 0.408 172 I N 0.952 121.540 120.570 0.029 0.000 2.529 172 I HA 0.623 4.791 4.170 -0.004 0.000 0.284 172 I C 0.295 176.431 176.117 0.032 0.000 1.088 172 I CA -0.148 61.169 61.300 0.029 0.000 1.062 172 I CB 1.921 39.937 38.000 0.027 0.000 1.218 172 I HN 1.011 nan 8.210 nan 0.000 0.442 173 G N 3.208 112.030 108.800 0.037 0.000 2.490 173 G HA2 0.380 4.338 3.960 -0.004 0.000 0.308 173 G HA3 0.380 4.338 3.960 -0.004 0.000 0.308 173 G C -1.286 173.647 174.900 0.054 0.000 1.286 173 G CA -0.447 44.678 45.100 0.041 0.000 0.825 173 G HN 0.266 nan 8.290 nan 0.000 0.479 174 T N 0.384 114.972 114.554 0.056 0.000 2.832 174 T HA 0.521 4.868 4.350 -0.004 0.000 0.296 174 T C -0.260 174.485 174.700 0.075 0.000 0.968 174 T CA 0.025 62.170 62.100 0.075 0.000 1.107 174 T CB 1.297 70.204 68.868 0.066 0.000 0.916 174 T HN 0.526 nan 8.240 nan 0.000 0.517 175 V N 5.144 125.122 119.914 0.107 0.000 2.531 175 V HA 0.423 4.540 4.120 -0.004 0.000 0.301 175 V C -0.215 175.965 176.094 0.142 0.000 1.034 175 V CA -0.903 61.453 62.300 0.093 0.000 0.865 175 V CB 1.619 33.476 31.823 0.057 0.000 0.995 175 V HN 0.716 nan 8.190 nan 0.000 0.424 176 L N 5.080 126.361 121.223 0.096 0.000 2.307 176 L HA 0.682 5.020 4.340 -0.004 0.000 0.282 176 L C -0.589 176.322 176.870 0.067 0.000 1.051 176 L CA -0.741 54.156 54.840 0.095 0.000 0.804 176 L CB 1.685 43.781 42.059 0.060 0.000 1.197 176 L HN 0.329 nan 8.230 nan 0.000 0.431 177 V N 2.048 122.003 119.914 0.068 0.000 2.448 177 V HA 0.941 5.058 4.120 -0.004 0.000 0.295 177 V C 0.368 176.439 176.094 -0.039 0.000 1.025 177 V CA -0.200 62.105 62.300 0.008 0.000 0.859 177 V CB 1.298 33.127 31.823 0.009 0.000 0.988 177 V HN 1.033 nan 8.190 nan 0.000 0.431 178 G N 5.156 113.933 108.800 -0.039 0.000 2.325 178 G HA2 0.401 4.359 3.960 -0.004 0.000 0.295 178 G HA3 0.401 4.359 3.960 -0.004 0.000 0.295 178 G C -3.150 171.732 174.900 -0.030 0.000 1.274 178 G CA -0.464 44.609 45.100 -0.045 0.000 0.857 178 G HN 0.392 nan 8.290 nan 0.000 0.499 179 P HA 0.207 nan 4.420 nan 0.000 0.218 179 P C 0.182 177.474 177.300 -0.015 0.000 1.793 179 P CA 0.243 63.332 63.100 -0.018 0.000 0.941 179 P CB -0.063 31.630 31.700 -0.012 0.000 1.919 180 T N 1.585 116.129 114.554 -0.016 0.000 2.884 180 T HA 0.238 4.585 4.350 -0.004 0.000 0.298 180 T C -1.410 173.279 174.700 -0.018 0.000 0.998 180 T CA -1.691 60.399 62.100 -0.017 0.000 1.124 180 T CB 0.573 69.432 68.868 -0.015 0.000 0.931 180 T HN -0.010 nan 8.240 nan 0.000 0.531 181 P HA 0.055 nan 4.420 nan 0.000 0.220 181 P C -0.174 177.117 177.300 -0.016 0.000 1.148 181 P CA 0.572 63.661 63.100 -0.017 0.000 0.803 181 P CB 0.053 31.741 31.700 -0.019 0.000 0.782 182 V N -4.880 115.024 119.914 -0.017 0.000 3.012 182 V HA 0.504 4.622 4.120 -0.004 0.000 0.307 182 V C -1.064 175.021 176.094 -0.015 0.000 1.166 182 V CA -1.409 60.882 62.300 -0.015 0.000 0.974 182 V CB 1.949 33.764 31.823 -0.015 0.000 1.040 182 V HN -0.269 nan 8.190 nan 0.000 0.428 183 N N 3.980 122.672 118.700 -0.014 0.000 2.468 183 N HA 0.490 5.228 4.740 -0.004 0.000 0.265 183 N C -0.292 175.212 175.510 -0.011 0.000 1.199 183 N CA 0.232 53.274 53.050 -0.013 0.000 0.928 183 N CB 0.918 39.398 38.487 -0.013 0.000 1.059 183 N HN 0.977 nan 8.380 nan 0.000 0.467 184 I N -1.138 119.427 120.570 -0.009 0.000 2.545 184 I HA 0.488 4.656 4.170 -0.004 0.000 0.292 184 I C -0.850 175.263 176.117 -0.005 0.000 1.040 184 I CA -1.019 60.276 61.300 -0.009 0.000 1.068 184 I CB 1.815 39.808 38.000 -0.012 0.000 1.251 184 I HN 0.040 nan 8.210 nan 0.000 0.424 185 I N 5.169 125.735 120.570 -0.006 0.000 2.297 185 I HA 0.479 4.646 4.170 -0.004 0.000 0.291 185 I C 0.917 177.031 176.117 -0.005 0.000 1.033 185 I CA 0.035 61.333 61.300 -0.004 0.000 1.253 185 I CB 0.433 38.429 38.000 -0.006 0.000 1.396 185 I HN 0.887 nan 8.210 nan 0.000 0.476 186 G N 5.725 114.525 108.800 -0.000 0.000 2.557 186 G HA2 0.398 4.356 3.960 -0.004 0.000 0.302 186 G HA3 0.398 4.356 3.960 -0.004 0.000 0.302 186 G C 0.865 175.766 174.900 0.001 0.000 1.311 186 G CA -0.533 44.567 45.100 -0.000 0.000 1.030 186 G HN 0.551 nan 8.290 nan 0.000 0.509 187 R N 0.133 120.634 120.500 0.002 0.000 2.120 187 R HA -0.130 4.207 4.340 -0.004 0.000 0.234 187 R C 2.435 178.738 176.300 0.006 0.000 1.123 187 R CA 1.397 57.498 56.100 0.002 0.000 0.975 187 R CB -0.202 30.100 30.300 0.004 0.000 0.866 187 R HN 0.707 nan 8.270 nan 0.000 0.446 188 N N 1.373 120.080 118.700 0.011 0.000 2.137 188 N HA -0.208 4.530 4.740 -0.004 0.000 0.190 188 N C 1.525 177.043 175.510 0.014 0.000 1.017 188 N CA 1.580 54.639 53.050 0.015 0.000 0.859 188 N CB -0.284 38.215 38.487 0.021 0.000 1.002 188 N HN 0.304 nan 8.380 nan 0.000 0.428 189 L N -0.287 120.942 121.223 0.011 0.000 2.470 189 L HA 0.221 4.559 4.340 -0.004 0.000 0.219 189 L C 2.451 179.320 176.870 -0.001 0.000 1.071 189 L CA -0.038 54.808 54.840 0.010 0.000 0.850 189 L CB -0.132 41.934 42.059 0.012 0.000 1.040 189 L HN -0.009 nan 8.230 nan 0.000 0.475 190 L N 0.272 121.491 121.223 -0.008 0.000 2.079 190 L HA -0.205 4.133 4.340 -0.004 0.000 0.210 190 L C 2.830 179.688 176.870 -0.019 0.000 1.081 190 L CA 2.052 56.880 54.840 -0.020 0.000 0.752 190 L CB -1.022 41.025 42.059 -0.019 0.000 0.896 190 L HN 0.448 nan 8.230 nan 0.000 0.433 191 T N -3.487 111.063 114.554 -0.007 0.000 2.833 191 T HA -0.224 4.124 4.350 -0.004 0.000 0.269 191 T C 1.756 176.457 174.700 0.001 0.000 1.054 191 T CA 0.964 63.062 62.100 -0.003 0.000 1.135 191 T CB -0.293 68.576 68.868 0.003 0.000 0.869 191 T HN 0.381 nan 8.240 nan 0.000 0.466 192 Q N 0.885 120.689 119.800 0.007 0.000 2.224 192 Q HA 0.086 4.424 4.340 -0.004 0.000 0.203 192 Q C 2.315 178.328 176.000 0.022 0.000 0.970 192 Q CA 1.277 57.090 55.803 0.017 0.000 0.865 192 Q CB -0.400 28.352 28.738 0.023 0.000 0.922 192 Q HN 0.854 nan 8.270 nan 0.000 0.445 193 I N -4.210 116.359 120.570 -0.001 0.000 3.883 193 I HA 0.353 4.520 4.170 -0.004 0.000 0.326 193 I C 0.798 176.880 176.117 -0.059 0.000 1.283 193 I CA 0.525 61.809 61.300 -0.027 0.000 1.161 193 I CB 0.089 38.018 38.000 -0.118 0.000 1.012 193 I HN 0.126 nan 8.210 nan 0.000 0.421 194 G N 1.805 110.588 108.800 -0.029 0.000 2.160 194 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.244 194 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.244 194 G C 0.314 175.190 174.900 -0.040 0.000 1.022 194 G CA 0.024 45.111 45.100 -0.021 0.000 0.741 194 G HN 0.938 nan 8.290 nan 0.000 0.508 195 A N 0.099 122.888 122.820 -0.052 0.000 2.388 195 A HA 0.845 5.163 4.320 -0.004 0.000 0.257 195 A C 0.789 178.357 177.584 -0.025 0.000 1.095 195 A CA 1.051 53.058 52.037 -0.049 0.000 0.791 195 A CB 0.573 19.540 19.000 -0.056 0.000 1.029 195 A HN 1.860 nan 8.150 nan 0.000 0.489 196 T N -0.058 114.485 114.554 -0.019 0.000 2.906 196 T HA 0.664 5.011 4.350 -0.004 0.000 0.295 196 T C -0.555 174.149 174.700 0.006 0.000 1.075 196 T CA -0.715 61.381 62.100 -0.007 0.000 1.005 196 T CB 0.899 69.760 68.868 -0.011 0.000 1.136 196 T HN 0.435 nan 8.240 nan 0.000 0.498 197 L N 2.158 123.396 121.223 0.025 0.000 2.289 197 L HA 0.546 4.883 4.340 -0.004 0.000 0.285 197 L C 0.033 176.949 176.870 0.077 0.000 1.049 197 L CA -0.771 54.108 54.840 0.067 0.000 0.804 197 L CB 0.981 43.105 42.059 0.109 0.000 1.195 197 L HN 0.693 nan 8.230 nan 0.000 0.428 198 N N 4.030 122.798 118.700 0.112 0.000 2.249 198 N HA 0.663 5.400 4.740 -0.004 0.000 0.296 198 N C -1.257 174.372 175.510 0.198 0.000 1.051 198 N CA -0.339 52.741 53.050 0.050 0.000 0.815 198 N CB 2.795 41.290 38.487 0.014 0.000 1.487 198 N HN 0.388 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.939 119.950 -0.018 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