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 1ebk_1_F DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKQPL 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 0.000 177.305 177.300 0.009 0.000 1.155 101 P CA 0.000 63.117 63.100 0.028 0.000 0.800 101 P CB 0.000 31.721 31.700 0.035 0.000 0.726 102 Q N 1.160 120.969 119.800 0.017 0.000 2.462 102 Q HA 0.504 4.818 4.340 -0.044 0.000 0.247 102 Q C -0.853 175.157 176.000 0.016 0.000 1.044 102 Q CA -0.489 55.322 55.803 0.013 0.000 0.803 102 Q CB 0.291 29.041 28.738 0.020 0.000 1.190 102 Q HN 0.357 nan 8.270 nan 0.000 0.507 103 I N 4.315 124.887 120.570 0.004 0.000 2.301 103 I HA 0.154 4.297 4.170 -0.044 0.000 0.292 103 I C 0.814 176.923 176.117 -0.014 0.000 1.046 103 I CA -0.425 60.877 61.300 0.003 0.000 1.282 103 I CB 0.990 38.985 38.000 -0.008 0.000 1.409 103 I HN 0.564 nan 8.210 nan 0.000 0.484 104 T N 4.111 118.663 114.554 -0.002 0.000 2.899 104 T HA 0.310 4.634 4.350 -0.044 0.000 0.284 104 T C 0.565 175.188 174.700 -0.128 0.000 1.004 104 T CA -0.801 61.258 62.100 -0.069 0.000 1.043 104 T CB 1.516 70.388 68.868 0.006 0.000 1.013 104 T HN 0.276 nan 8.240 nan 0.000 0.518 105 L N 0.965 122.004 121.223 -0.307 0.000 2.728 105 L HA 0.318 4.631 4.340 -0.044 0.000 0.235 105 L C 1.147 177.865 176.870 -0.253 0.000 1.197 105 L CA -0.438 54.242 54.840 -0.266 0.000 0.992 105 L CB -1.873 40.023 42.059 -0.272 0.000 1.263 105 L HN 0.799 nan 8.230 nan 0.000 0.484 106 W N 1.152 122.449 121.300 -0.005 0.000 2.465 106 W HA -0.088 4.554 4.660 -0.030 0.000 0.268 106 W C 0.863 177.378 176.519 -0.007 0.000 1.242 106 W CA 0.109 57.450 57.345 -0.007 0.000 1.248 106 W CB 0.095 29.552 29.460 -0.004 0.000 1.118 106 W HN 0.052 nan 8.180 nan 0.000 0.587 107 K N -0.292 120.205 120.400 0.162 0.000 2.400 107 K HA 0.246 4.540 4.320 -0.044 0.000 0.246 107 K C -0.353 176.270 176.600 0.039 0.000 0.995 107 K CA -0.934 55.411 56.287 0.096 0.000 0.840 107 K CB 1.104 33.658 32.500 0.090 0.000 1.293 107 K HN -0.268 nan 8.250 nan 0.000 0.445 108 Q N 1.341 121.156 119.800 0.025 0.000 2.349 108 Q HA 0.040 4.354 4.340 -0.044 0.000 0.287 108 Q C -1.926 174.076 176.000 0.004 0.000 1.044 108 Q CA -1.070 54.736 55.803 0.005 0.000 0.918 108 Q CB 0.053 28.794 28.738 0.006 0.000 1.242 108 Q HN 0.218 nan 8.270 nan 0.000 0.405 109 P HA 0.090 nan 4.420 nan 0.000 0.226 109 P C -0.998 176.299 177.300 -0.004 0.000 1.783 109 P CA -0.087 63.008 63.100 -0.008 0.000 0.980 109 P CB -0.081 31.607 31.700 -0.021 0.000 1.967 110 L N 2.332 123.557 121.223 0.003 0.000 2.305 110 L HA 0.329 4.642 4.340 -0.044 0.000 0.281 110 L C 0.509 177.382 176.870 0.006 0.000 1.085 110 L CA -0.318 54.524 54.840 0.003 0.000 0.813 110 L CB 1.087 43.149 42.059 0.006 0.000 1.157 110 L HN 0.070 nan 8.230 nan 0.000 0.436 111 V N -0.010 119.907 119.914 0.005 0.000 3.126 111 V HA 0.718 4.812 4.120 -0.044 0.000 0.314 111 V C -0.076 176.023 176.094 0.009 0.000 1.138 111 V CA -0.699 61.607 62.300 0.010 0.000 1.034 111 V CB 1.886 33.715 31.823 0.009 0.000 1.075 111 V HN 0.636 nan 8.190 nan 0.000 0.442 112 T N 3.568 118.130 114.554 0.014 0.000 2.767 112 T HA 0.716 5.040 4.350 -0.044 0.000 0.288 112 T C -0.141 174.566 174.700 0.013 0.000 0.963 112 T CA -0.031 62.075 62.100 0.011 0.000 1.019 112 T CB 0.555 69.429 68.868 0.011 0.000 0.923 112 T HN 0.883 nan 8.240 nan 0.000 0.468 113 I N -0.033 120.541 120.570 0.006 0.000 2.693 113 I HA 0.700 4.844 4.170 -0.044 0.000 0.303 113 I C -0.713 175.404 176.117 -0.000 0.000 1.025 113 I CA -1.142 60.162 61.300 0.006 0.000 1.086 113 I CB 1.931 39.932 38.000 0.002 0.000 1.268 113 I HN 0.247 nan 8.210 nan 0.000 0.440 114 K N 5.543 125.943 120.400 -0.000 0.000 2.425 114 K HA 0.584 4.878 4.320 -0.044 0.000 0.259 114 K C -1.543 175.048 176.600 -0.014 0.000 0.978 114 K CA -0.585 55.697 56.287 -0.008 0.000 0.883 114 K CB 1.921 34.418 32.500 -0.005 0.000 1.110 114 K HN 0.535 nan 8.250 nan 0.000 0.436 115 I N -0.949 119.606 120.570 -0.026 0.000 2.545 115 I HA 0.430 4.574 4.170 -0.044 0.000 0.292 115 I C 1.049 177.134 176.117 -0.053 0.000 1.040 115 I CA -0.679 60.596 61.300 -0.041 0.000 1.068 115 I CB 1.515 39.483 38.000 -0.053 0.000 1.251 115 I HN 0.748 nan 8.210 nan 0.000 0.424 116 G N 3.167 111.929 108.800 -0.063 0.000 2.186 116 G HA2 0.038 3.972 3.960 -0.044 0.000 0.266 116 G HA3 0.038 3.972 3.960 -0.044 0.000 0.266 116 G C 1.090 175.963 174.900 -0.044 0.000 0.982 116 G CA 0.720 45.779 45.100 -0.068 0.000 0.670 116 G HN 2.211 nan 8.290 nan 0.000 0.533 117 G N -1.713 107.067 108.800 -0.033 0.000 2.184 117 G HA2 0.073 4.006 3.960 -0.044 0.000 0.206 117 G HA3 0.073 4.006 3.960 -0.044 0.000 0.206 117 G C 0.176 175.063 174.900 -0.021 0.000 0.995 117 G CA 1.052 46.138 45.100 -0.023 0.000 0.651 117 G HN 1.908 nan 8.290 nan 0.000 0.511 118 Q N -0.353 119.432 119.800 -0.025 0.000 2.445 118 Q HA 0.875 5.189 4.340 -0.044 0.000 0.281 118 Q C -0.748 175.242 176.000 -0.018 0.000 1.101 118 Q CA -1.229 54.561 55.803 -0.020 0.000 0.833 118 Q CB 1.794 30.518 28.738 -0.023 0.000 1.416 118 Q HN 0.151 nan 8.270 nan 0.000 0.451 119 L N 1.270 122.485 121.223 -0.013 0.000 2.379 119 L HA 0.554 4.868 4.340 -0.044 0.000 0.269 119 L C -0.388 176.475 176.870 -0.011 0.000 1.084 119 L CA 0.122 54.956 54.840 -0.010 0.000 0.802 119 L CB 1.151 43.207 42.059 -0.006 0.000 1.175 119 L HN 0.613 nan 8.230 nan 0.000 0.448 120 K N 1.415 121.810 120.400 -0.009 0.000 2.556 120 K HA 0.362 4.656 4.320 -0.044 0.000 0.274 120 K C -1.459 175.138 176.600 -0.005 0.000 0.966 120 K CA -0.752 55.529 56.287 -0.010 0.000 0.865 120 K CB 2.115 34.606 32.500 -0.015 0.000 1.444 120 K HN 0.529 nan 8.250 nan 0.000 0.433 121 E N 0.744 120.941 120.200 -0.005 0.000 2.166 121 E HA 0.652 4.976 4.350 -0.044 0.000 0.275 121 E C -1.358 175.240 176.600 -0.004 0.000 0.941 121 E CA -0.558 55.841 56.400 -0.002 0.000 0.784 121 E CB 1.444 31.143 29.700 -0.001 0.000 1.115 121 E HN 0.628 nan 8.360 nan 0.000 0.399 122 A N 3.706 126.524 122.820 -0.003 0.000 2.430 122 A HA 0.654 4.948 4.320 -0.044 0.000 0.300 122 A C -1.736 175.845 177.584 -0.005 0.000 1.124 122 A CA -0.789 51.246 52.037 -0.005 0.000 0.766 122 A CB 1.306 20.303 19.000 -0.005 0.000 1.328 122 A HN 0.564 nan 8.150 nan 0.000 0.424 123 L N 1.041 122.259 121.223 -0.008 0.000 2.296 123 L HA 0.585 4.899 4.340 -0.044 0.000 0.286 123 L C -1.245 175.617 176.870 -0.013 0.000 1.023 123 L CA -0.582 54.252 54.840 -0.010 0.000 0.812 123 L CB 1.155 43.208 42.059 -0.011 0.000 1.223 123 L HN 0.511 nan 8.230 nan 0.000 0.421 124 L N 4.981 126.194 121.223 -0.016 0.000 2.369 124 L HA 0.324 4.638 4.340 -0.044 0.000 0.279 124 L C -0.222 176.635 176.870 -0.022 0.000 1.108 124 L CA 0.383 55.211 54.840 -0.020 0.000 0.852 124 L CB 0.127 42.171 42.059 -0.025 0.000 1.169 124 L HN 0.563 nan 8.230 nan 0.000 0.452 125 D N 1.430 121.818 120.400 -0.020 0.000 2.440 125 D HA 0.141 4.754 4.640 -0.044 0.000 0.252 125 D C 1.019 177.308 176.300 -0.019 0.000 1.180 125 D CA -0.177 53.810 54.000 -0.021 0.000 0.894 125 D CB 1.283 42.071 40.800 -0.020 0.000 1.111 125 D HN 0.617 nan 8.370 nan 0.000 0.544 126 T N -0.196 114.346 114.554 -0.020 0.000 3.163 126 T HA 0.086 4.410 4.350 -0.044 0.000 0.260 126 T C 1.477 176.168 174.700 -0.015 0.000 1.156 126 T CA 0.471 62.562 62.100 -0.015 0.000 1.072 126 T CB 0.148 69.010 68.868 -0.011 0.000 0.937 126 T HN 0.295 nan 8.240 nan 0.000 0.528 127 G N 0.239 109.026 108.800 -0.020 0.000 3.126 127 G HA2 0.552 4.486 3.960 -0.044 0.000 0.224 127 G HA3 0.552 4.486 3.960 -0.044 0.000 0.224 127 G C 0.344 175.230 174.900 -0.023 0.000 1.142 127 G CA -0.018 45.068 45.100 -0.022 0.000 0.759 127 G HN 0.767 nan 8.290 nan 0.000 0.550 128 A N 0.373 123.182 122.820 -0.019 0.000 2.287 128 A HA 0.570 4.864 4.320 -0.044 0.000 0.317 128 A C 0.406 177.984 177.584 -0.010 0.000 1.220 128 A CA -0.449 51.579 52.037 -0.017 0.000 0.835 128 A CB 1.071 20.061 19.000 -0.015 0.000 1.180 128 A HN 0.014 nan 8.150 nan 0.000 0.500 129 D N 0.726 121.122 120.400 -0.007 0.000 2.117 129 D HA -0.043 4.571 4.640 -0.044 0.000 0.198 129 D C 0.417 176.720 176.300 0.004 0.000 0.982 129 D CA 1.554 55.554 54.000 -0.001 0.000 0.828 129 D CB 0.336 41.137 40.800 0.002 0.000 0.967 129 D HN 0.671 nan 8.370 nan 0.000 0.464 130 D N -1.274 119.130 120.400 0.006 0.000 2.525 130 D HA 0.270 4.883 4.640 -0.044 0.000 0.249 130 D C -0.755 175.550 176.300 0.010 0.000 1.072 130 D CA -0.341 53.666 54.000 0.013 0.000 1.067 130 D CB 1.871 42.684 40.800 0.022 0.000 1.282 130 D HN -0.168 nan 8.370 nan 0.000 0.587 131 T N 0.452 115.016 114.554 0.016 0.000 2.767 131 T HA 0.409 4.733 4.350 -0.044 0.000 0.284 131 T C -0.604 174.107 174.700 0.018 0.000 0.973 131 T CA -0.471 61.638 62.100 0.014 0.000 0.996 131 T CB 1.211 70.089 68.868 0.016 0.000 0.927 131 T HN 0.158 nan 8.240 nan 0.000 0.456 132 V N 6.108 126.028 119.914 0.010 0.000 2.525 132 V HA 0.601 4.694 4.120 -0.044 0.000 0.299 132 V C -1.324 174.772 176.094 0.002 0.000 1.034 132 V CA -0.906 61.400 62.300 0.010 0.000 0.863 132 V CB 0.924 32.751 31.823 0.007 0.000 0.999 132 V HN 0.714 nan 8.190 nan 0.000 0.423 133 I N 4.220 124.791 120.570 0.003 0.000 2.607 133 I HA 0.610 4.754 4.170 -0.044 0.000 0.305 133 I C 0.541 176.650 176.117 -0.013 0.000 0.995 133 I CA -0.668 60.628 61.300 -0.008 0.000 1.148 133 I CB 1.641 39.633 38.000 -0.014 0.000 1.323 133 I HN 0.589 nan 8.210 nan 0.000 0.461 134 E N 1.990 122.180 120.200 -0.018 0.000 2.392 134 E HA 0.048 4.372 4.350 -0.044 0.000 0.256 134 E C -0.105 176.478 176.600 -0.029 0.000 1.145 134 E CA -0.424 55.964 56.400 -0.020 0.000 0.929 134 E CB 0.703 30.392 29.700 -0.018 0.000 0.998 134 E HN 0.342 nan 8.360 nan 0.000 0.442 135 E N 1.683 121.863 120.200 -0.032 0.000 2.558 135 E HA -0.045 4.279 4.350 -0.044 0.000 0.255 135 E C -0.041 176.534 176.600 -0.042 0.000 0.968 135 E CA 0.760 57.134 56.400 -0.042 0.000 0.939 135 E CB -0.018 29.658 29.700 -0.041 0.000 0.921 135 E HN 0.380 nan 8.360 nan 0.000 0.477 136 M N 0.181 119.748 119.600 -0.054 0.000 2.880 136 M HA 0.415 4.869 4.480 -0.044 0.000 0.269 136 M C -0.957 175.296 176.300 -0.079 0.000 1.248 136 M CA -0.939 54.325 55.300 -0.060 0.000 0.821 136 M CB 1.628 34.189 32.600 -0.066 0.000 1.650 136 M HN -0.041 nan 8.290 nan 0.000 0.479 137 S N 1.452 117.105 115.700 -0.079 0.000 2.433 137 S HA 0.781 5.224 4.470 -0.044 0.000 0.310 137 S C -0.896 173.614 174.600 -0.151 0.000 1.097 137 S CA -0.717 57.432 58.200 -0.085 0.000 1.103 137 S CB 0.676 63.853 63.200 -0.038 0.000 0.992 137 S HN 0.484 nan 8.310 nan 0.000 0.469 138 L N 4.091 125.152 121.223 -0.270 0.000 2.381 138 L HA 0.528 4.842 4.340 -0.044 0.000 0.268 138 L C -2.376 174.331 176.870 -0.272 0.000 0.997 138 L CA -2.325 52.282 54.840 -0.389 0.000 0.818 138 L CB 1.953 43.541 42.059 -0.785 0.000 1.310 138 L HN 0.379 nan 8.230 nan 0.000 0.416 139 P HA 0.462 nan 4.420 nan 0.000 0.271 139 P C -0.205 177.124 177.300 0.048 0.000 1.218 139 P CA 0.103 63.195 63.100 -0.014 0.000 0.780 139 P CB 0.931 32.622 31.700 -0.014 0.000 0.901 140 G N 0.262 109.160 108.800 0.164 0.000 2.497 140 G HA2 -0.008 3.926 3.960 -0.044 0.000 0.686 140 G HA3 -0.008 3.926 3.960 -0.044 0.000 0.686 140 G C -1.204 173.943 174.900 0.410 0.000 1.288 140 G CA -0.953 44.298 45.100 0.252 0.000 0.899 140 G HN 0.606 nan 8.290 nan 0.000 0.608 141 R N -0.441 120.235 120.500 0.294 0.000 2.607 141 R HA 0.742 5.055 4.340 -0.044 0.000 0.261 141 R C -0.201 176.205 176.300 0.177 0.000 1.051 141 R CA -0.280 55.932 56.100 0.187 0.000 1.110 141 R CB 1.062 31.361 30.300 -0.001 0.000 1.158 141 R HN 0.959 nan 8.270 nan 0.000 0.543 142 W N 0.756 121.944 121.300 -0.187 0.000 3.042 142 W HA 0.484 5.118 4.660 -0.043 0.000 0.342 142 W C -1.366 175.029 176.519 -0.207 0.000 1.240 142 W CA -0.806 56.324 57.345 -0.358 0.000 1.166 142 W CB 0.684 29.619 29.460 -0.874 0.000 1.469 142 W HN 0.250 nan 8.180 nan 0.000 0.579 143 K N 1.916 122.342 120.400 0.043 0.000 2.324 143 K HA 0.504 4.798 4.320 -0.044 0.000 0.253 143 K C -2.754 173.969 176.600 0.204 0.000 0.932 143 K CA -2.006 54.267 56.287 -0.024 0.000 0.799 143 K CB 2.437 34.928 32.500 -0.016 0.000 1.154 143 K HN 0.033 nan 8.250 nan 0.000 0.425 144 P HA 0.225 nan 4.420 nan 0.000 0.275 144 P C -1.089 176.287 177.300 0.127 0.000 1.227 144 P CA -0.087 63.172 63.100 0.264 0.000 0.781 144 P CB 0.873 32.699 31.700 0.211 0.000 0.906 145 K N 2.344 122.809 120.400 0.109 0.000 2.466 145 K HA 0.747 5.041 4.320 -0.044 0.000 0.260 145 K C -1.530 175.115 176.600 0.075 0.000 1.011 145 K CA -0.974 55.358 56.287 0.075 0.000 0.871 145 K CB 1.811 34.352 32.500 0.069 0.000 1.404 145 K HN 0.374 nan 8.250 nan 0.000 0.450 146 M N 3.982 123.633 119.600 0.086 0.000 2.267 146 M HA 0.439 4.893 4.480 -0.044 0.000 0.289 146 M C -1.521 174.903 176.300 0.206 0.000 1.043 146 M CA -0.719 54.658 55.300 0.129 0.000 0.928 146 M CB 1.377 34.025 32.600 0.080 0.000 1.613 146 M HN 0.614 nan 8.290 nan 0.000 0.450 147 I N 1.080 121.780 120.570 0.218 0.000 2.785 147 I HA 1.017 5.161 4.170 -0.044 0.000 0.302 147 I C -0.236 175.907 176.117 0.045 0.000 1.069 147 I CA -0.831 60.562 61.300 0.155 0.000 1.045 147 I CB 2.160 40.196 38.000 0.060 0.000 1.236 147 I HN 0.645 nan 8.210 nan 0.000 0.429 148 G N 1.518 110.203 108.800 -0.191 0.000 2.432 148 G HA2 0.796 4.730 3.960 -0.044 0.000 0.331 148 G HA3 0.796 4.730 3.960 -0.044 0.000 0.331 148 G C -0.664 174.047 174.900 -0.315 0.000 1.170 148 G CA -0.545 44.213 45.100 -0.569 0.000 0.943 148 G HN 1.117 nan 8.290 nan 0.000 0.483 149 G N -0.781 107.833 108.800 -0.310 0.000 2.815 149 G HA2 0.504 4.438 3.960 -0.044 0.000 0.305 149 G HA3 0.504 4.438 3.960 -0.044 0.000 0.305 149 G C -0.901 173.902 174.900 -0.162 0.000 1.277 149 G CA -0.932 44.061 45.100 -0.178 0.000 0.795 149 G HN 0.669 nan 8.290 nan 0.000 0.528 150 I N 1.155 121.664 120.570 -0.102 0.000 2.575 150 I HA 0.385 4.529 4.170 -0.044 0.000 0.285 150 I C 1.500 177.576 176.117 -0.069 0.000 1.085 150 I CA 1.672 62.925 61.300 -0.078 0.000 1.403 150 I CB 1.137 39.105 38.000 -0.054 0.000 1.409 150 I HN 1.131 nan 8.210 nan 0.000 0.557 151 G N 3.962 112.729 108.800 -0.055 0.000 2.956 151 G HA2 -0.091 3.842 3.960 -0.044 0.000 0.210 151 G HA3 -0.091 3.842 3.960 -0.044 0.000 0.210 151 G C 0.340 175.222 174.900 -0.030 0.000 1.316 151 G CA 0.016 45.097 45.100 -0.032 0.000 0.819 151 G HN 1.343 nan 8.290 nan 0.000 0.544 152 G N -1.026 107.728 108.800 -0.076 0.000 2.513 152 G HA2 0.536 4.470 3.960 -0.044 0.000 0.182 152 G HA3 0.536 4.470 3.960 -0.044 0.000 0.182 152 G C -1.231 173.561 174.900 -0.180 0.000 1.190 152 G CA -0.057 45.002 45.100 -0.069 0.000 0.987 152 G HN 0.908 nan 8.290 nan 0.000 0.479 153 F N 0.982 120.933 119.950 0.001 0.000 2.483 153 F HA 0.831 5.338 4.527 -0.033 0.000 0.329 153 F C 0.833 176.635 175.800 0.002 0.000 1.064 153 F CA -0.588 57.413 58.000 0.002 0.000 0.986 153 F CB 1.896 40.899 39.000 0.004 0.000 1.218 153 F HN 0.580 nan 8.300 nan 0.000 0.484 154 I N -0.791 119.908 120.570 0.215 0.000 3.074 154 I HA 0.564 4.708 4.170 -0.044 0.000 0.310 154 I C -1.271 174.912 176.117 0.110 0.000 1.153 154 I CA -1.196 60.175 61.300 0.118 0.000 0.993 154 I CB 2.164 40.199 38.000 0.058 0.000 1.237 154 I HN 0.315 nan 8.210 nan 0.000 0.443 155 K N 3.543 123.983 120.400 0.067 0.000 2.206 155 K HA 0.701 4.995 4.320 -0.044 0.000 0.264 155 K C -1.221 175.394 176.600 0.024 0.000 0.967 155 K CA -0.393 55.927 56.287 0.054 0.000 0.844 155 K CB 1.890 34.418 32.500 0.047 0.000 1.099 155 K HN 0.753 nan 8.250 nan 0.000 0.441 156 V N 0.959 120.886 119.914 0.022 0.000 3.040 156 V HA 0.653 4.747 4.120 -0.044 0.000 0.312 156 V C -0.704 175.359 176.094 -0.052 0.000 1.115 156 V CA -1.288 60.999 62.300 -0.021 0.000 0.998 156 V CB 1.653 33.479 31.823 0.005 0.000 1.042 156 V HN 0.747 nan 8.190 nan 0.000 0.433 157 R N 1.865 122.252 120.500 -0.189 0.000 2.265 157 R HA 0.508 4.822 4.340 -0.044 0.000 0.319 157 R C -0.510 175.681 176.300 -0.181 0.000 1.006 157 R CA -0.411 55.470 56.100 -0.365 0.000 0.880 157 R CB 1.423 31.088 30.300 -1.059 0.000 1.077 157 R HN 0.890 nan 8.270 nan 0.000 0.454 158 Q N 3.516 123.298 119.800 -0.030 0.000 2.360 158 Q HA 0.183 4.497 4.340 -0.044 0.000 0.254 158 Q C -1.417 174.557 176.000 -0.044 0.000 0.975 158 Q CA -0.467 55.339 55.803 0.005 0.000 0.912 158 Q CB 0.653 29.425 28.738 0.057 0.000 1.212 158 Q HN 0.539 nan 8.270 nan 0.000 0.452 159 Y N 2.265 122.635 120.300 0.116 0.000 2.330 159 Y HA 0.300 4.823 4.550 -0.045 0.000 0.336 159 Y C 0.040 175.989 175.900 0.082 0.000 1.036 159 Y CA -0.637 57.536 58.100 0.122 0.000 1.125 159 Y CB 1.377 39.883 38.460 0.078 0.000 1.194 159 Y HN 0.574 nan 8.280 nan 0.000 0.469 160 D N 2.518 123.045 120.400 0.213 0.000 2.193 160 D HA 0.154 4.768 4.640 -0.044 0.000 0.249 160 D C -0.471 175.898 176.300 0.116 0.000 1.034 160 D CA -0.366 53.714 54.000 0.132 0.000 0.902 160 D CB 1.486 42.340 40.800 0.089 0.000 1.182 160 D HN 0.485 nan 8.370 nan 0.000 0.436 161 Q N 0.414 120.264 119.800 0.083 0.000 2.437 161 Q HA -0.162 4.151 4.340 -0.044 0.000 0.354 161 Q C -0.754 175.282 176.000 0.059 0.000 1.402 161 Q CA 0.548 56.388 55.803 0.062 0.000 1.020 161 Q CB -1.006 27.762 28.738 0.050 0.000 1.220 161 Q HN 0.354 nan 8.270 nan 0.000 0.368 162 I N 1.135 121.740 120.570 0.058 0.000 2.396 162 I HA 0.267 4.411 4.170 -0.044 0.000 0.292 162 I C 0.906 177.037 176.117 0.022 0.000 0.999 162 I CA -0.843 60.479 61.300 0.036 0.000 1.310 162 I CB 0.988 39.007 38.000 0.031 0.000 1.404 162 I HN 0.267 nan 8.210 nan 0.000 0.496 163 I N 7.202 127.778 120.570 0.011 0.000 2.322 163 I HA 0.244 4.387 4.170 -0.044 0.000 0.292 163 I C -0.219 175.900 176.117 0.003 0.000 1.060 163 I CA -0.197 61.109 61.300 0.010 0.000 1.309 163 I CB 0.254 38.259 38.000 0.008 0.000 1.415 163 I HN 0.317 nan 8.210 nan 0.000 0.492 164 I N 5.433 126.008 120.570 0.009 0.000 2.693 164 I HA 0.471 4.615 4.170 -0.044 0.000 0.303 164 I C -0.158 175.969 176.117 0.017 0.000 1.025 164 I CA -0.632 60.672 61.300 0.007 0.000 1.086 164 I CB 1.729 39.734 38.000 0.009 0.000 1.268 164 I HN 0.493 nan 8.210 nan 0.000 0.440 165 E N 4.828 125.038 120.200 0.017 0.000 2.210 165 E HA 0.650 4.973 4.350 -0.044 0.000 0.266 165 E C -1.571 175.051 176.600 0.036 0.000 0.883 165 E CA -0.742 55.676 56.400 0.030 0.000 0.761 165 E CB 2.328 32.040 29.700 0.020 0.000 1.156 165 E HN 0.704 nan 8.360 nan 0.000 0.412 166 I N 3.434 124.041 120.570 0.060 0.000 2.468 166 I HA 0.489 4.633 4.170 -0.044 0.000 0.284 166 I C -0.291 175.884 176.117 0.096 0.000 1.038 166 I CA -0.185 61.147 61.300 0.053 0.000 1.083 166 I CB 1.017 39.033 38.000 0.026 0.000 1.223 166 I HN 0.837 nan 8.210 nan 0.000 0.443 167 A N 4.648 127.516 122.820 0.081 0.000 2.745 167 A HA -0.084 4.210 4.320 -0.044 0.000 0.296 167 A C 1.502 179.200 177.584 0.189 0.000 1.500 167 A CA 1.371 53.473 52.037 0.109 0.000 0.766 167 A CB -2.110 16.942 19.000 0.087 0.000 1.030 167 A HN 2.369 nan 8.150 nan 0.000 0.489 168 G N -2.256 106.610 108.800 0.110 0.000 2.241 168 G HA2 -0.280 3.653 3.960 -0.044 0.000 0.244 168 G HA3 -0.280 3.653 3.960 -0.044 0.000 0.244 168 G C 0.065 174.943 174.900 -0.037 0.000 0.998 168 G CA 0.691 45.805 45.100 0.025 0.000 0.621 168 G HN 1.557 nan 8.290 nan 0.000 0.519 169 H N 0.516 119.587 119.070 0.001 0.000 2.483 169 H HA 0.550 5.082 4.556 -0.041 0.000 0.338 169 H C 0.039 175.368 175.328 0.001 0.000 1.152 169 H CA -0.079 55.970 56.048 0.001 0.000 1.264 169 H CB 1.776 31.540 29.762 0.002 0.000 1.510 169 H HN 0.269 nan 8.280 nan 0.000 0.530 170 K N 0.994 121.457 120.400 0.105 0.000 2.156 170 K HA 0.647 4.941 4.320 -0.044 0.000 0.254 170 K C -1.363 175.272 176.600 0.058 0.000 0.950 170 K CA -0.603 55.720 56.287 0.060 0.000 0.849 170 K CB 1.388 33.906 32.500 0.030 0.000 1.100 170 K HN 0.725 nan 8.250 nan 0.000 0.434 171 A N 3.097 125.941 122.820 0.041 0.000 2.566 171 A HA 0.718 5.012 4.320 -0.044 0.000 0.292 171 A C -1.612 175.988 177.584 0.026 0.000 1.112 171 A CA -0.831 51.226 52.037 0.033 0.000 0.707 171 A CB 1.120 20.137 19.000 0.029 0.000 1.302 171 A HN 0.776 nan 8.150 nan 0.000 0.409 172 I N -0.648 119.937 120.570 0.025 0.000 2.534 172 I HA 0.812 4.956 4.170 -0.044 0.000 0.286 172 I C -0.174 175.961 176.117 0.029 0.000 1.094 172 I CA 0.674 61.990 61.300 0.026 0.000 1.055 172 I CB 1.670 39.685 38.000 0.024 0.000 1.225 172 I HN 1.458 nan 8.210 nan 0.000 0.435 173 G N 3.561 112.382 108.800 0.035 0.000 2.428 173 G HA2 0.363 4.297 3.960 -0.044 0.000 0.305 173 G HA3 0.363 4.297 3.960 -0.044 0.000 0.305 173 G C -1.239 173.693 174.900 0.053 0.000 1.260 173 G CA -0.508 44.616 45.100 0.040 0.000 0.853 173 G HN 0.526 nan 8.290 nan 0.000 0.480 174 T N 0.368 114.955 114.554 0.055 0.000 2.901 174 T HA 0.494 4.818 4.350 -0.044 0.000 0.301 174 T C -0.169 174.574 174.700 0.071 0.000 1.012 174 T CA 0.101 62.244 62.100 0.071 0.000 1.135 174 T CB 1.260 70.166 68.868 0.062 0.000 0.936 174 T HN 0.619 nan 8.240 nan 0.000 0.539 175 V N 4.775 124.751 119.914 0.103 0.000 2.531 175 V HA 0.432 4.526 4.120 -0.044 0.000 0.301 175 V C -0.287 175.884 176.094 0.128 0.000 1.034 175 V CA -0.884 61.473 62.300 0.095 0.000 0.865 175 V CB 1.744 33.614 31.823 0.079 0.000 0.995 175 V HN 0.721 nan 8.190 nan 0.000 0.424 176 L N 4.971 126.244 121.223 0.083 0.000 2.295 176 L HA 0.706 5.020 4.340 -0.044 0.000 0.285 176 L C -0.698 176.206 176.870 0.058 0.000 1.035 176 L CA -0.751 54.131 54.840 0.070 0.000 0.806 176 L CB 1.920 44.005 42.059 0.043 0.000 1.214 176 L HN 0.360 nan 8.230 nan 0.000 0.426 177 V N 2.066 122.011 119.914 0.051 0.000 2.540 177 V HA 0.965 5.059 4.120 -0.044 0.000 0.302 177 V C 0.332 176.401 176.094 -0.041 0.000 1.035 177 V CA -0.271 62.040 62.300 0.018 0.000 0.873 177 V CB 1.406 33.270 31.823 0.068 0.000 0.992 177 V HN 1.009 nan 8.190 nan 0.000 0.428 178 G N 4.750 113.528 108.800 -0.036 0.000 2.323 178 G HA2 0.361 4.294 3.960 -0.044 0.000 0.291 178 G HA3 0.361 4.294 3.960 -0.044 0.000 0.291 178 G C -3.219 171.666 174.900 -0.025 0.000 1.278 178 G CA -0.521 44.553 45.100 -0.043 0.000 0.860 178 G HN 0.426 nan 8.290 nan 0.000 0.504 179 P HA 0.213 nan 4.420 nan 0.000 0.230 179 P C 0.047 177.343 177.300 -0.006 0.000 1.791 179 P CA 0.396 63.490 63.100 -0.010 0.000 1.020 179 P CB 0.043 31.739 31.700 -0.006 0.000 1.977 180 T N 2.652 117.200 114.554 -0.009 0.000 2.882 180 T HA 0.289 4.613 4.350 -0.044 0.000 0.287 180 T C -1.179 173.515 174.700 -0.010 0.000 0.992 180 T CA -2.232 59.863 62.100 -0.009 0.000 1.076 180 T CB 0.819 69.681 68.868 -0.009 0.000 0.961 180 T HN 0.093 nan 8.240 nan 0.000 0.490 181 P HA 0.082 nan 4.420 nan 0.000 0.226 181 P C -0.150 177.144 177.300 -0.009 0.000 1.153 181 P CA 0.408 63.502 63.100 -0.009 0.000 0.777 181 P CB 0.281 31.975 31.700 -0.010 0.000 0.794 182 V N 0.435 120.343 119.914 -0.010 0.000 2.891 182 V HA 0.205 4.299 4.120 -0.044 0.000 0.304 182 V C -0.521 175.567 176.094 -0.010 0.000 1.171 182 V CA -0.996 61.298 62.300 -0.010 0.000 0.943 182 V CB 2.138 33.954 31.823 -0.011 0.000 1.037 182 V HN -0.094 nan 8.190 nan 0.000 0.427 183 N N 5.146 123.840 118.700 -0.009 0.000 2.497 183 N HA 0.471 5.185 4.740 -0.044 0.000 0.268 183 N C -0.454 175.051 175.510 -0.008 0.000 1.171 183 N CA 0.043 53.087 53.050 -0.009 0.000 0.948 183 N CB 1.150 39.632 38.487 -0.009 0.000 1.069 183 N HN 0.778 nan 8.380 nan 0.000 0.460 184 I N -1.313 119.252 120.570 -0.008 0.000 2.608 184 I HA 0.500 4.644 4.170 -0.044 0.000 0.295 184 I C -0.825 175.289 176.117 -0.006 0.000 1.049 184 I CA -0.992 60.303 61.300 -0.008 0.000 1.063 184 I CB 2.022 40.015 38.000 -0.011 0.000 1.248 184 I HN 0.062 nan 8.210 nan 0.000 0.424 185 I N 4.712 125.278 120.570 -0.008 0.000 2.307 185 I HA 0.431 4.575 4.170 -0.044 0.000 0.289 185 I C 0.912 177.024 176.117 -0.009 0.000 1.021 185 I CA 0.143 61.439 61.300 -0.007 0.000 1.224 185 I CB 0.563 38.557 38.000 -0.009 0.000 1.376 185 I HN 0.886 nan 8.210 nan 0.000 0.470 186 G N 5.806 114.603 108.800 -0.005 0.000 2.532 186 G HA2 0.364 4.298 3.960 -0.044 0.000 0.291 186 G HA3 0.364 4.298 3.960 -0.044 0.000 0.291 186 G C 0.939 175.836 174.900 -0.005 0.000 1.349 186 G CA -0.495 44.601 45.100 -0.006 0.000 1.038 186 G HN 0.563 nan 8.290 nan 0.000 0.518 187 R N 0.158 120.655 120.500 -0.005 0.000 2.105 187 R HA -0.153 4.161 4.340 -0.044 0.000 0.239 187 R C 2.456 178.756 176.300 -0.001 0.000 1.135 187 R CA 1.516 57.614 56.100 -0.004 0.000 0.967 187 R CB -0.324 29.974 30.300 -0.003 0.000 0.861 187 R HN 0.713 nan 8.270 nan 0.000 0.442 188 N N 1.229 119.932 118.700 0.004 0.000 2.132 188 N HA -0.209 4.505 4.740 -0.044 0.000 0.191 188 N C 1.411 176.927 175.510 0.009 0.000 1.015 188 N CA 1.665 54.720 53.050 0.009 0.000 0.864 188 N CB -0.193 38.303 38.487 0.015 0.000 1.006 188 N HN 0.173 nan 8.380 nan 0.000 0.430 189 L N 0.039 121.266 121.223 0.006 0.000 2.408 189 L HA 0.310 4.624 4.340 -0.044 0.000 0.215 189 L C 2.473 179.339 176.870 -0.006 0.000 1.081 189 L CA 0.289 55.132 54.840 0.005 0.000 0.840 189 L CB -0.461 41.602 42.059 0.007 0.000 1.002 189 L HN 0.062 nan 8.230 nan 0.000 0.468 190 L N -0.647 120.568 121.223 -0.012 0.000 2.046 190 L HA -0.209 4.105 4.340 -0.044 0.000 0.208 190 L C 2.477 179.333 176.870 -0.024 0.000 1.077 190 L CA 1.851 56.676 54.840 -0.025 0.000 0.747 190 L CB -0.980 41.064 42.059 -0.025 0.000 0.896 190 L HN 0.412 nan 8.230 nan 0.000 0.432 191 T N -3.359 111.188 114.554 -0.013 0.000 2.833 191 T HA -0.226 4.098 4.350 -0.044 0.000 0.269 191 T C 1.751 176.447 174.700 -0.006 0.000 1.054 191 T CA 1.010 63.104 62.100 -0.010 0.000 1.135 191 T CB -0.272 68.594 68.868 -0.004 0.000 0.869 191 T HN 0.382 nan 8.240 nan 0.000 0.466 192 Q N 1.066 120.865 119.800 -0.002 0.000 2.079 192 Q HA 0.036 4.350 4.340 -0.044 0.000 0.200 192 Q C 2.354 178.359 176.000 0.008 0.000 0.974 192 Q CA 1.523 57.330 55.803 0.007 0.000 0.840 192 Q CB -0.427 28.319 28.738 0.013 0.000 0.898 192 Q HN 0.828 nan 8.270 nan 0.000 0.430 193 I N -2.791 117.772 120.570 -0.011 0.000 3.749 193 I HA 0.308 4.452 4.170 -0.044 0.000 0.314 193 I C 0.581 176.661 176.117 -0.061 0.000 1.267 193 I CA 0.289 61.569 61.300 -0.033 0.000 1.169 193 I CB -0.627 37.303 38.000 -0.116 0.000 1.009 193 I HN 0.110 nan 8.210 nan 0.000 0.444 194 G N 2.048 110.829 108.800 -0.031 0.000 2.359 194 G HA2 -0.122 3.812 3.960 -0.044 0.000 0.298 194 G HA3 -0.122 3.812 3.960 -0.044 0.000 0.298 194 G C 0.120 174.990 174.900 -0.050 0.000 1.030 194 G CA 0.152 45.235 45.100 -0.029 0.000 1.149 194 G HN 0.959 nan 8.290 nan 0.000 0.512 195 A N 0.574 123.363 122.820 -0.052 0.000 2.292 195 A HA 0.979 5.273 4.320 -0.044 0.000 0.319 195 A C 0.585 178.149 177.584 -0.033 0.000 1.206 195 A CA 0.550 52.555 52.037 -0.053 0.000 0.835 195 A CB 1.199 20.164 19.000 -0.059 0.000 1.164 195 A HN 1.832 nan 8.150 nan 0.000 0.505 196 T N -0.109 114.427 114.554 -0.029 0.000 2.901 196 T HA 0.676 5.000 4.350 -0.044 0.000 0.293 196 T C -0.612 174.082 174.700 -0.011 0.000 1.084 196 T CA -0.706 61.381 62.100 -0.022 0.000 1.008 196 T CB 1.121 69.972 68.868 -0.029 0.000 1.170 196 T HN 0.500 nan 8.240 nan 0.000 0.509 197 L N 1.815 123.040 121.223 0.003 0.000 2.282 197 L HA 0.544 4.858 4.340 -0.044 0.000 0.288 197 L C -0.930 175.956 176.870 0.026 0.000 1.033 197 L CA -0.808 54.058 54.840 0.044 0.000 0.807 197 L CB 1.022 43.138 42.059 0.095 0.000 1.209 197 L HN 0.796 nan 8.230 nan 0.000 0.423 198 N N 4.754 123.482 118.700 0.047 0.000 2.314 198 N HA 0.744 5.458 4.740 -0.044 0.000 0.294 198 N C -1.157 174.406 175.510 0.089 0.000 1.029 198 N CA -0.420 52.614 53.050 -0.027 0.000 0.845 198 N CB 1.848 40.313 38.487 -0.035 0.000 1.321 198 N HN 0.397 nan 8.380 nan 0.000 0.481 199 F N 0.000 119.933 119.950 -0.029 0.000 2.286 199 F HA 0.000 4.511 4.527 -0.027 0.000 0.279 199 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 199 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574