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 2aoh_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 0.000 177.312 177.300 0.019 0.000 1.155 101 P CA 0.000 63.120 63.100 0.034 0.000 0.800 101 P CB 0.000 31.720 31.700 0.034 0.000 0.726 102 Q N 0.851 120.667 119.800 0.027 0.000 2.348 102 Q HA 0.663 5.001 4.340 -0.003 0.000 0.265 102 Q C -1.118 174.903 176.000 0.034 0.000 0.998 102 Q CA -0.599 55.221 55.803 0.027 0.000 0.831 102 Q CB 0.854 29.613 28.738 0.034 0.000 1.251 102 Q HN 0.395 nan 8.270 nan 0.000 0.456 103 I N 4.210 124.795 120.570 0.025 0.000 2.355 103 I HA 0.264 4.432 4.170 -0.003 0.000 0.288 103 I C 0.580 176.714 176.117 0.028 0.000 0.999 103 I CA -0.707 60.611 61.300 0.029 0.000 1.163 103 I CB 1.655 39.661 38.000 0.011 0.000 1.316 103 I HN 0.691 nan 8.210 nan 0.000 0.454 104 T N 3.560 118.152 114.554 0.064 0.000 2.788 104 T HA 0.458 4.806 4.350 -0.003 0.000 0.280 104 T C 0.444 175.125 174.700 -0.031 0.000 0.984 104 T CA -0.504 61.624 62.100 0.047 0.000 0.972 104 T CB 1.215 70.227 68.868 0.240 0.000 1.039 104 T HN 0.495 nan 8.240 nan 0.000 0.530 105 L N -0.420 120.660 121.223 -0.238 0.000 3.066 105 L HA 0.337 4.675 4.340 -0.003 0.000 0.265 105 L C 0.995 177.702 176.870 -0.272 0.000 1.232 105 L CA -0.573 54.123 54.840 -0.241 0.000 1.031 105 L CB -0.137 41.761 42.059 -0.268 0.000 1.379 105 L HN 0.757 nan 8.230 nan 0.000 0.563 106 W N 1.637 122.932 121.300 -0.008 0.000 2.425 106 W HA -0.069 4.590 4.660 -0.002 0.000 0.277 106 W C 1.313 177.826 176.519 -0.009 0.000 1.231 106 W CA 0.334 57.674 57.345 -0.009 0.000 1.248 106 W CB 0.054 29.510 29.460 -0.006 0.000 1.117 106 W HN 0.094 nan 8.180 nan 0.000 0.568 107 K N 0.155 120.658 120.400 0.172 0.000 2.352 107 K HA 0.571 4.889 4.320 -0.003 0.000 0.240 107 K C -0.252 176.370 176.600 0.038 0.000 1.017 107 K CA -1.072 55.271 56.287 0.093 0.000 0.851 107 K CB 1.029 33.583 32.500 0.090 0.000 1.261 107 K HN -0.249 nan 8.250 nan 0.000 0.451 108 R N 1.414 121.927 120.500 0.022 0.000 2.585 108 R HA 0.055 4.393 4.340 -0.003 0.000 0.275 108 R C -1.892 174.411 176.300 0.005 0.000 1.018 108 R CA -1.135 54.967 56.100 0.003 0.000 1.072 108 R CB -0.014 30.286 30.300 0.001 0.000 0.953 108 R HN 0.477 nan 8.270 nan 0.000 0.419 109 P HA 0.041 nan 4.420 nan 0.000 0.244 109 P C -0.780 176.519 177.300 -0.002 0.000 1.769 109 P CA 0.225 63.324 63.100 -0.003 0.000 1.102 109 P CB 0.120 31.811 31.700 -0.014 0.000 1.937 110 L N 3.287 124.513 121.223 0.004 0.000 2.292 110 L HA 0.476 4.814 4.340 -0.003 0.000 0.284 110 L C 0.904 177.778 176.870 0.007 0.000 1.065 110 L CA -0.758 54.084 54.840 0.004 0.000 0.806 110 L CB 1.512 43.574 42.059 0.006 0.000 1.175 110 L HN 0.131 nan 8.230 nan 0.000 0.431 111 V N -0.781 119.136 119.914 0.005 0.000 3.102 111 V HA 0.610 4.728 4.120 -0.003 0.000 0.312 111 V C -0.094 176.006 176.094 0.010 0.000 1.135 111 V CA -0.674 61.632 62.300 0.009 0.000 1.022 111 V CB 1.896 33.724 31.823 0.009 0.000 1.056 111 V HN 0.632 nan 8.190 nan 0.000 0.436 112 T N 4.013 118.576 114.554 0.014 0.000 2.856 112 T HA 0.664 5.012 4.350 -0.003 0.000 0.292 112 T C 0.031 174.740 174.700 0.015 0.000 0.980 112 T CA 0.137 62.245 62.100 0.012 0.000 1.091 112 T CB 0.560 69.436 68.868 0.013 0.000 0.936 112 T HN 0.944 nan 8.240 nan 0.000 0.503 113 I N -0.361 120.214 120.570 0.009 0.000 2.797 113 I HA 0.787 4.955 4.170 -0.003 0.000 0.307 113 I C -0.610 175.510 176.117 0.004 0.000 1.033 113 I CA -1.258 60.048 61.300 0.009 0.000 1.071 113 I CB 2.126 40.129 38.000 0.004 0.000 1.255 113 I HN 0.369 nan 8.210 nan 0.000 0.445 114 K N 4.991 125.394 120.400 0.005 0.000 2.463 114 K HA 0.703 5.021 4.320 -0.003 0.000 0.255 114 K C -1.859 174.738 176.600 -0.006 0.000 0.942 114 K CA -0.660 55.626 56.287 -0.001 0.000 0.814 114 K CB 2.205 34.706 32.500 0.001 0.000 1.122 114 K HN 0.828 nan 8.250 nan 0.000 0.425 115 I N 2.504 123.065 120.570 -0.016 0.000 2.692 115 I HA 0.368 4.536 4.170 -0.003 0.000 0.293 115 I C 0.296 176.393 176.117 -0.034 0.000 1.200 115 I CA -0.004 61.281 61.300 -0.026 0.000 1.036 115 I CB 1.884 39.865 38.000 -0.033 0.000 1.258 115 I HN 0.860 nan 8.210 nan 0.000 0.421 116 G N 4.668 113.446 108.800 -0.037 0.000 2.341 116 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.292 116 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.292 116 G C 1.041 175.925 174.900 -0.027 0.000 1.021 116 G CA 0.621 45.698 45.100 -0.039 0.000 0.905 116 G HN 2.112 nan 8.290 nan 0.000 0.508 117 G N -2.570 106.219 108.800 -0.019 0.000 2.179 117 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.260 117 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.260 117 G C 0.199 175.090 174.900 -0.014 0.000 0.977 117 G CA 1.221 46.313 45.100 -0.014 0.000 0.641 117 G HN 1.137 nan 8.290 nan 0.000 0.533 118 Q N -0.516 119.273 119.800 -0.017 0.000 2.377 118 Q HA 0.706 5.044 4.340 -0.003 0.000 0.271 118 Q C 0.289 176.281 176.000 -0.013 0.000 1.077 118 Q CA -0.674 55.120 55.803 -0.015 0.000 0.820 118 Q CB 1.730 30.456 28.738 -0.020 0.000 1.347 118 Q HN 0.369 nan 8.270 nan 0.000 0.444 119 L N 1.605 122.822 121.223 -0.009 0.000 2.312 119 L HA 0.500 4.838 4.340 -0.003 0.000 0.281 119 L C 0.228 177.093 176.870 -0.008 0.000 1.070 119 L CA -0.224 54.612 54.840 -0.006 0.000 0.805 119 L CB 0.717 42.775 42.059 -0.003 0.000 1.174 119 L HN 0.320 nan 8.230 nan 0.000 0.434 120 K N 1.919 122.314 120.400 -0.007 0.000 2.480 120 K HA 0.484 4.802 4.320 -0.003 0.000 0.258 120 K C -1.197 175.400 176.600 -0.005 0.000 0.990 120 K CA -1.041 55.241 56.287 -0.009 0.000 0.857 120 K CB 2.225 34.717 32.500 -0.013 0.000 1.384 120 K HN 0.330 nan 8.250 nan 0.000 0.446 121 E N 0.774 120.971 120.200 -0.005 0.000 2.216 121 E HA 0.580 4.928 4.350 -0.003 0.000 0.279 121 E C -0.994 175.603 176.600 -0.004 0.000 0.997 121 E CA -0.495 55.904 56.400 -0.003 0.000 0.817 121 E CB 1.908 31.607 29.700 -0.002 0.000 1.096 121 E HN 0.663 nan 8.360 nan 0.000 0.393 122 A N 2.293 125.111 122.820 -0.003 0.000 2.587 122 A HA 0.568 4.886 4.320 -0.003 0.000 0.293 122 A C -1.533 176.048 177.584 -0.006 0.000 1.087 122 A CA -0.720 51.314 52.037 -0.005 0.000 0.692 122 A CB 1.247 20.244 19.000 -0.005 0.000 1.291 122 A HN 0.416 nan 8.150 nan 0.000 0.407 123 L N 1.342 122.560 121.223 -0.008 0.000 2.264 123 L HA 0.542 4.880 4.340 -0.003 0.000 0.289 123 L C -0.730 176.132 176.870 -0.013 0.000 1.044 123 L CA -0.265 54.568 54.840 -0.011 0.000 0.807 123 L CB 0.674 42.725 42.059 -0.013 0.000 1.192 123 L HN 0.585 nan 8.230 nan 0.000 0.425 124 L N 4.964 126.178 121.223 -0.015 0.000 2.433 124 L HA 0.246 4.584 4.340 -0.003 0.000 0.275 124 L C -0.409 176.449 176.870 -0.021 0.000 1.128 124 L CA 0.056 54.885 54.840 -0.019 0.000 0.875 124 L CB 0.291 42.336 42.059 -0.022 0.000 1.171 124 L HN 0.598 nan 8.230 nan 0.000 0.463 125 D N 1.861 122.250 120.400 -0.019 0.000 2.420 125 D HA 0.109 4.747 4.640 -0.003 0.000 0.255 125 D C 1.145 177.434 176.300 -0.018 0.000 1.185 125 D CA -0.392 53.596 54.000 -0.020 0.000 0.904 125 D CB 1.391 42.180 40.800 -0.019 0.000 1.102 125 D HN 0.579 nan 8.370 nan 0.000 0.534 126 T N -0.330 114.213 114.554 -0.019 0.000 3.007 126 T HA 0.004 4.352 4.350 -0.003 0.000 0.270 126 T C 1.678 176.371 174.700 -0.012 0.000 1.107 126 T CA 0.672 62.764 62.100 -0.013 0.000 1.118 126 T CB 0.051 68.914 68.868 -0.010 0.000 0.889 126 T HN 0.304 nan 8.240 nan 0.000 0.506 127 G N 0.553 109.342 108.800 -0.018 0.000 3.088 127 G HA2 0.512 4.470 3.960 -0.003 0.000 0.212 127 G HA3 0.512 4.470 3.960 -0.003 0.000 0.212 127 G C 0.351 175.241 174.900 -0.017 0.000 1.173 127 G CA -0.003 45.085 45.100 -0.019 0.000 0.779 127 G HN 0.814 nan 8.290 nan 0.000 0.540 128 A N 0.222 123.035 122.820 -0.013 0.000 2.303 128 A HA 0.555 4.873 4.320 -0.003 0.000 0.320 128 A C 0.560 178.143 177.584 -0.001 0.000 1.192 128 A CA -0.515 51.517 52.037 -0.009 0.000 0.821 128 A CB 1.056 20.050 19.000 -0.010 0.000 1.188 128 A HN 0.024 nan 8.150 nan 0.000 0.492 129 D N 0.841 121.244 120.400 0.004 0.000 2.144 129 D HA -0.032 4.606 4.640 -0.003 0.000 0.200 129 D C 0.096 176.404 176.300 0.013 0.000 0.978 129 D CA 1.574 55.580 54.000 0.010 0.000 0.833 129 D CB 0.293 41.102 40.800 0.016 0.000 0.961 129 D HN 0.635 nan 8.370 nan 0.000 0.470 130 D N -0.883 119.526 120.400 0.015 0.000 2.497 130 D HA 0.293 4.931 4.640 -0.003 0.000 0.243 130 D C -0.416 175.894 176.300 0.016 0.000 1.039 130 D CA -0.368 53.644 54.000 0.020 0.000 1.052 130 D CB 1.551 42.367 40.800 0.028 0.000 1.344 130 D HN -0.271 nan 8.370 nan 0.000 0.553 131 T N 0.515 115.082 114.554 0.021 0.000 2.771 131 T HA 0.499 4.847 4.350 -0.003 0.000 0.281 131 T C -0.333 174.379 174.700 0.021 0.000 0.982 131 T CA -0.515 61.595 62.100 0.017 0.000 0.978 131 T CB 1.081 69.960 68.868 0.019 0.000 0.930 131 T HN 0.058 nan 8.240 nan 0.000 0.447 132 V N 5.549 125.470 119.914 0.011 0.000 2.577 132 V HA 0.615 4.733 4.120 -0.003 0.000 0.303 132 V C -0.175 175.919 176.094 0.000 0.000 1.042 132 V CA -1.033 61.273 62.300 0.010 0.000 0.872 132 V CB 1.316 33.143 31.823 0.006 0.000 0.998 132 V HN 0.874 nan 8.190 nan 0.000 0.423 133 I N 0.086 120.654 120.570 -0.003 0.000 2.740 133 I HA 0.730 4.898 4.170 -0.003 0.000 0.303 133 I C 0.027 176.130 176.117 -0.023 0.000 1.044 133 I CA -0.903 60.387 61.300 -0.016 0.000 1.064 133 I CB 2.000 39.986 38.000 -0.024 0.000 1.249 133 I HN 0.510 nan 8.210 nan 0.000 0.433 134 E N 1.885 122.070 120.200 -0.026 0.000 2.422 134 E HA -0.009 4.339 4.350 -0.003 0.000 0.260 134 E C -0.349 176.227 176.600 -0.041 0.000 1.108 134 E CA -0.205 56.177 56.400 -0.029 0.000 0.943 134 E CB 0.383 30.068 29.700 -0.025 0.000 0.961 134 E HN 0.540 nan 8.360 nan 0.000 0.443 135 E N 2.309 122.483 120.200 -0.043 0.000 2.900 135 E HA -0.092 4.256 4.350 -0.003 0.000 0.259 135 E C -0.731 175.833 176.600 -0.059 0.000 0.918 135 E CA 0.979 57.347 56.400 -0.054 0.000 0.960 135 E CB -0.043 29.629 29.700 -0.046 0.000 0.908 135 E HN 0.463 nan 8.360 nan 0.000 0.511 136 M N 1.182 120.734 119.600 -0.080 0.000 2.732 136 M HA 0.468 4.946 4.480 -0.003 0.000 0.272 136 M C -1.239 174.987 176.300 -0.123 0.000 1.203 136 M CA -0.817 54.429 55.300 -0.089 0.000 0.841 136 M CB 1.580 34.125 32.600 -0.092 0.000 1.685 136 M HN 0.128 nan 8.290 nan 0.000 0.492 137 S N 1.916 117.548 115.700 -0.112 0.000 2.525 137 S HA 0.809 5.277 4.470 -0.003 0.000 0.278 137 S C -0.629 173.846 174.600 -0.210 0.000 1.234 137 S CA -0.719 57.406 58.200 -0.126 0.000 1.058 137 S CB 0.743 63.905 63.200 -0.064 0.000 0.983 137 S HN 0.537 nan 8.310 nan 0.000 0.495 138 L N 3.159 124.180 121.223 -0.337 0.000 2.371 138 L HA 0.592 4.930 4.340 -0.003 0.000 0.262 138 L C -2.246 174.501 176.870 -0.205 0.000 1.006 138 L CA -2.196 52.386 54.840 -0.430 0.000 0.818 138 L CB 2.225 43.726 42.059 -0.930 0.000 1.354 138 L HN 0.442 nan 8.230 nan 0.000 0.415 139 P HA 0.466 nan 4.420 nan 0.000 0.276 139 P C -0.058 177.357 177.300 0.191 0.000 1.244 139 P CA 0.179 63.316 63.100 0.061 0.000 0.801 139 P CB 1.472 33.193 31.700 0.036 0.000 1.006 140 G N 1.106 110.026 108.800 0.199 0.000 2.660 140 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.247 140 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.247 140 G C -0.764 174.294 174.900 0.262 0.000 1.328 140 G CA -0.850 44.372 45.100 0.205 0.000 0.884 140 G HN 0.716 nan 8.290 nan 0.000 0.531 141 R N -0.054 120.537 120.500 0.151 0.000 2.531 141 R HA 0.503 4.841 4.340 -0.003 0.000 0.273 141 R C 0.439 176.748 176.300 0.015 0.000 1.070 141 R CA 0.148 56.279 56.100 0.052 0.000 1.112 141 R CB 0.890 31.163 30.300 -0.046 0.000 1.049 141 R HN 0.712 nan 8.270 nan 0.000 0.508 142 W N 0.974 122.114 121.300 -0.267 0.000 2.850 142 W HA 0.597 5.254 4.660 -0.004 0.000 0.349 142 W C -1.069 175.297 176.519 -0.255 0.000 1.133 142 W CA -1.015 56.038 57.345 -0.487 0.000 1.117 142 W CB 0.723 29.616 29.460 -0.946 0.000 1.442 142 W HN 0.271 nan 8.180 nan 0.000 0.575 143 K N 1.341 121.763 120.400 0.037 0.000 2.443 143 K HA 0.464 4.782 4.320 -0.003 0.000 0.251 143 K C -2.578 174.143 176.600 0.202 0.000 0.972 143 K CA -1.754 54.509 56.287 -0.040 0.000 0.833 143 K CB 2.880 35.353 32.500 -0.045 0.000 1.317 143 K HN 0.075 nan 8.250 nan 0.000 0.441 144 P HA 0.238 nan 4.420 nan 0.000 0.282 144 P C -1.379 175.995 177.300 0.123 0.000 1.249 144 P CA -0.328 62.898 63.100 0.211 0.000 0.806 144 P CB 1.144 32.910 31.700 0.110 0.000 0.984 145 K N 2.094 122.568 120.400 0.124 0.000 2.546 145 K HA 0.546 4.864 4.320 -0.003 0.000 0.264 145 K C -1.157 175.492 176.600 0.082 0.000 0.937 145 K CA -0.635 55.702 56.287 0.083 0.000 0.833 145 K CB 1.865 34.411 32.500 0.076 0.000 1.378 145 K HN 0.384 nan 8.250 nan 0.000 0.432 146 M N 5.281 124.928 119.600 0.078 0.000 2.364 146 M HA 0.493 4.971 4.480 -0.003 0.000 0.334 146 M C -0.561 175.825 176.300 0.145 0.000 1.107 146 M CA -0.977 54.385 55.300 0.104 0.000 0.988 146 M CB 1.464 34.108 32.600 0.073 0.000 1.673 146 M HN 0.560 nan 8.290 nan 0.000 0.441 147 I N -0.545 120.127 120.570 0.171 0.000 2.608 147 I HA 0.984 5.152 4.170 -0.003 0.000 0.295 147 I C -0.461 175.744 176.117 0.146 0.000 1.049 147 I CA -0.746 60.642 61.300 0.148 0.000 1.063 147 I CB 2.179 40.221 38.000 0.069 0.000 1.248 147 I HN 0.670 nan 8.210 nan 0.000 0.424 148 G N 2.398 111.222 108.800 0.040 0.000 2.482 148 G HA2 0.817 4.775 3.960 -0.003 0.000 0.317 148 G HA3 0.817 4.775 3.960 -0.003 0.000 0.317 148 G C -0.680 174.040 174.900 -0.301 0.000 1.241 148 G CA -0.511 44.350 45.100 -0.398 0.000 0.967 148 G HN 1.145 nan 8.290 nan 0.000 0.482 149 G N -0.458 108.108 108.800 -0.389 0.000 2.677 149 G HA2 0.453 4.411 3.960 -0.003 0.000 0.283 149 G HA3 0.453 4.411 3.960 -0.003 0.000 0.283 149 G C -0.903 173.857 174.900 -0.233 0.000 1.221 149 G CA -0.896 44.064 45.100 -0.234 0.000 0.851 149 G HN 0.700 nan 8.290 nan 0.000 0.504 150 I N 1.543 122.027 120.570 -0.144 0.000 2.648 150 I HA 0.339 4.507 4.170 -0.003 0.000 0.284 150 I C 1.523 177.569 176.117 -0.119 0.000 1.153 150 I CA 2.068 63.299 61.300 -0.115 0.000 1.426 150 I CB 1.040 38.995 38.000 -0.075 0.000 1.381 150 I HN 1.216 nan 8.210 nan 0.000 0.571 151 G N 3.548 112.284 108.800 -0.106 0.000 2.349 151 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.213 151 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.213 151 G C 0.476 175.316 174.900 -0.100 0.000 1.044 151 G CA -0.228 44.822 45.100 -0.084 0.000 0.633 151 G HN 1.513 nan 8.290 nan 0.000 0.506 152 G N -0.973 107.694 108.800 -0.221 0.000 2.297 152 G HA2 0.444 4.402 3.960 -0.003 0.000 0.209 152 G HA3 0.444 4.402 3.960 -0.003 0.000 0.209 152 G C -0.649 173.930 174.900 -0.536 0.000 1.267 152 G CA -0.079 44.846 45.100 -0.292 0.000 1.127 152 G HN 1.160 nan 8.290 nan 0.000 0.498 153 F N 0.877 120.828 119.950 0.002 0.000 2.556 153 F HA 0.851 5.378 4.527 -0.001 0.000 0.327 153 F C 0.904 176.706 175.800 0.003 0.000 1.059 153 F CA -0.604 57.398 58.000 0.004 0.000 0.953 153 F CB 1.950 40.954 39.000 0.006 0.000 1.227 153 F HN 0.667 nan 8.300 nan 0.000 0.478 154 I N -1.485 119.189 120.570 0.173 0.000 2.969 154 I HA 0.592 4.760 4.170 -0.003 0.000 0.307 154 I C -1.314 174.863 176.117 0.100 0.000 1.149 154 I CA -1.218 60.144 61.300 0.104 0.000 1.008 154 I CB 2.407 40.435 38.000 0.047 0.000 1.232 154 I HN 0.405 nan 8.210 nan 0.000 0.435 155 K N 2.960 123.401 120.400 0.068 0.000 2.205 155 K HA 0.654 4.972 4.320 -0.003 0.000 0.279 155 K C -0.600 176.015 176.600 0.025 0.000 1.027 155 K CA -0.568 55.753 56.287 0.057 0.000 0.932 155 K CB 1.977 34.509 32.500 0.054 0.000 1.032 155 K HN 0.585 nan 8.250 nan 0.000 0.466 156 V N -0.310 119.619 119.914 0.025 0.000 3.160 156 V HA 0.577 4.695 4.120 -0.003 0.000 0.310 156 V C -0.933 175.129 176.094 -0.055 0.000 1.181 156 V CA -1.337 60.951 62.300 -0.020 0.000 1.047 156 V CB 1.935 33.765 31.823 0.011 0.000 1.068 156 V HN 0.679 nan 8.190 nan 0.000 0.441 157 R N 1.479 121.880 120.500 -0.166 0.000 2.294 157 R HA 0.481 4.819 4.340 -0.003 0.000 0.319 157 R C -0.675 175.589 176.300 -0.060 0.000 0.984 157 R CA -0.427 55.498 56.100 -0.291 0.000 0.861 157 R CB 1.760 31.535 30.300 -0.875 0.000 1.104 157 R HN 0.887 nan 8.270 nan 0.000 0.451 158 Q N 3.529 123.346 119.800 0.029 0.000 2.331 158 Q HA 0.197 4.535 4.340 -0.003 0.000 0.257 158 Q C -1.433 174.531 176.000 -0.060 0.000 0.957 158 Q CA -0.436 55.393 55.803 0.044 0.000 0.923 158 Q CB 0.699 29.480 28.738 0.071 0.000 1.212 158 Q HN 0.500 nan 8.270 nan 0.000 0.443 159 Y N 2.396 122.762 120.300 0.110 0.000 2.335 159 Y HA 0.324 4.873 4.550 -0.002 0.000 0.338 159 Y C -0.147 175.794 175.900 0.070 0.000 0.977 159 Y CA -0.808 57.355 58.100 0.104 0.000 1.114 159 Y CB 1.449 39.955 38.460 0.076 0.000 1.182 159 Y HN 0.571 nan 8.280 nan 0.000 0.463 160 D N 1.807 122.320 120.400 0.188 0.000 2.268 160 D HA 0.149 4.787 4.640 -0.003 0.000 0.249 160 D C -0.215 176.150 176.300 0.109 0.000 1.008 160 D CA -0.460 53.612 54.000 0.120 0.000 0.939 160 D CB 1.481 42.328 40.800 0.078 0.000 1.170 160 D HN 0.624 nan 8.370 nan 0.000 0.468 161 Q N 0.228 120.074 119.800 0.078 0.000 2.451 161 Q HA -0.171 4.167 4.340 -0.003 0.000 0.305 161 Q C -0.888 175.148 176.000 0.060 0.000 1.345 161 Q CA 0.234 56.073 55.803 0.060 0.000 0.854 161 Q CB -0.613 28.157 28.738 0.052 0.000 1.162 161 Q HN 0.340 nan 8.270 nan 0.000 0.440 162 I N 1.506 122.112 120.570 0.061 0.000 2.365 162 I HA 0.243 4.411 4.170 -0.003 0.000 0.291 162 I C 0.935 177.067 176.117 0.025 0.000 1.004 162 I CA -0.427 60.897 61.300 0.040 0.000 1.311 162 I CB 0.933 38.954 38.000 0.035 0.000 1.401 162 I HN 0.209 nan 8.210 nan 0.000 0.491 163 I N 7.229 127.808 120.570 0.016 0.000 2.533 163 I HA 0.214 4.382 4.170 -0.003 0.000 0.284 163 I C 0.190 176.311 176.117 0.007 0.000 1.109 163 I CA 0.431 61.739 61.300 0.013 0.000 1.412 163 I CB 0.504 38.509 38.000 0.009 0.000 1.396 163 I HN 0.452 nan 8.210 nan 0.000 0.543 164 I N 6.262 126.840 120.570 0.013 0.000 2.752 164 I HA 0.365 4.533 4.170 -0.003 0.000 0.295 164 I C -1.054 175.076 176.117 0.021 0.000 1.219 164 I CA -0.445 60.861 61.300 0.011 0.000 1.030 164 I CB 2.084 40.090 38.000 0.010 0.000 1.259 164 I HN 0.596 nan 8.210 nan 0.000 0.423 165 E N 7.163 127.376 120.200 0.021 0.000 2.166 165 E HA 0.567 4.915 4.350 -0.003 0.000 0.275 165 E C -1.552 175.073 176.600 0.042 0.000 0.941 165 E CA -0.721 55.700 56.400 0.035 0.000 0.784 165 E CB 1.638 31.353 29.700 0.025 0.000 1.115 165 E HN 0.558 nan 8.360 nan 0.000 0.399 166 I N 3.788 124.398 120.570 0.067 0.000 2.411 166 I HA 0.323 4.491 4.170 -0.003 0.000 0.284 166 I C 0.231 176.402 176.117 0.090 0.000 1.012 166 I CA -0.415 60.917 61.300 0.054 0.000 1.119 166 I CB 1.764 39.779 38.000 0.026 0.000 1.261 166 I HN 0.808 nan 8.210 nan 0.000 0.448 167 A N 4.785 127.648 122.820 0.072 0.000 2.748 167 A HA -0.103 4.215 4.320 -0.003 0.000 0.297 167 A C 1.550 179.241 177.584 0.177 0.000 1.508 167 A CA 1.114 53.210 52.037 0.099 0.000 0.799 167 A CB -1.836 17.209 19.000 0.075 0.000 1.011 167 A HN 1.846 nan 8.150 nan 0.000 0.500 168 G N -2.746 106.125 108.800 0.118 0.000 2.199 168 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.254 168 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.254 168 G C -0.059 174.855 174.900 0.023 0.000 0.982 168 G CA 0.939 46.077 45.100 0.063 0.000 0.632 168 G HN 1.672 nan 8.290 nan 0.000 0.529 169 H N 0.428 119.500 119.070 0.003 0.000 2.489 169 H HA 0.648 5.203 4.556 -0.003 0.000 0.322 169 H C 0.353 175.683 175.328 0.004 0.000 1.091 169 H CA -0.534 55.516 56.048 0.004 0.000 1.291 169 H CB 1.383 31.148 29.762 0.005 0.000 1.436 169 H HN -0.009 nan 8.280 nan 0.000 0.480 170 K N 1.955 122.403 120.400 0.080 0.000 2.322 170 K HA 0.612 4.930 4.320 -0.003 0.000 0.283 170 K C -0.652 175.985 176.600 0.061 0.000 1.042 170 K CA -0.327 55.991 56.287 0.051 0.000 0.958 170 K CB 0.386 32.898 32.500 0.020 0.000 0.984 170 K HN 0.799 nan 8.250 nan 0.000 0.473 171 A N 4.306 127.153 122.820 0.047 0.000 2.515 171 A HA 0.811 5.129 4.320 -0.003 0.000 0.296 171 A C -1.142 176.460 177.584 0.030 0.000 1.094 171 A CA -0.767 51.293 52.037 0.039 0.000 0.718 171 A CB 1.052 20.074 19.000 0.038 0.000 1.307 171 A HN 0.597 nan 8.150 nan 0.000 0.408 172 I N 1.097 121.685 120.570 0.029 0.000 2.529 172 I HA 0.622 4.790 4.170 -0.003 0.000 0.284 172 I C 0.330 176.466 176.117 0.032 0.000 1.088 172 I CA -0.137 61.180 61.300 0.029 0.000 1.062 172 I CB 1.927 39.943 38.000 0.026 0.000 1.218 172 I HN 0.989 nan 8.210 nan 0.000 0.442 173 G N 3.186 112.008 108.800 0.037 0.000 2.490 173 G HA2 0.393 4.351 3.960 -0.003 0.000 0.308 173 G HA3 0.393 4.351 3.960 -0.003 0.000 0.308 173 G C -1.293 173.640 174.900 0.054 0.000 1.286 173 G CA -0.426 44.699 45.100 0.041 0.000 0.825 173 G HN 0.254 nan 8.290 nan 0.000 0.479 174 T N 0.467 115.055 114.554 0.057 0.000 2.832 174 T HA 0.516 4.864 4.350 -0.003 0.000 0.296 174 T C -0.262 174.484 174.700 0.077 0.000 0.968 174 T CA 0.025 62.171 62.100 0.076 0.000 1.107 174 T CB 1.257 70.165 68.868 0.067 0.000 0.916 174 T HN 0.476 nan 8.240 nan 0.000 0.517 175 V N 5.376 125.355 119.914 0.108 0.000 2.487 175 V HA 0.427 4.546 4.120 -0.003 0.000 0.298 175 V C -0.141 176.039 176.094 0.143 0.000 1.028 175 V CA -0.891 61.466 62.300 0.095 0.000 0.860 175 V CB 1.584 33.443 31.823 0.059 0.000 0.991 175 V HN 0.719 nan 8.190 nan 0.000 0.427 176 L N 5.147 126.429 121.223 0.099 0.000 2.307 176 L HA 0.681 5.019 4.340 -0.003 0.000 0.282 176 L C -0.600 176.314 176.870 0.073 0.000 1.051 176 L CA -0.724 54.175 54.840 0.097 0.000 0.804 176 L CB 1.699 43.794 42.059 0.060 0.000 1.197 176 L HN 0.328 nan 8.230 nan 0.000 0.431 177 V N 1.902 121.861 119.914 0.074 0.000 2.487 177 V HA 0.938 5.056 4.120 -0.003 0.000 0.298 177 V C 0.329 176.403 176.094 -0.032 0.000 1.028 177 V CA -0.231 62.080 62.300 0.018 0.000 0.860 177 V CB 1.339 33.179 31.823 0.028 0.000 0.991 177 V HN 1.027 nan 8.190 nan 0.000 0.427 178 G N 4.958 113.737 108.800 -0.035 0.000 2.341 178 G HA2 0.426 4.384 3.960 -0.003 0.000 0.299 178 G HA3 0.426 4.384 3.960 -0.003 0.000 0.299 178 G C -3.113 171.770 174.900 -0.029 0.000 1.274 178 G CA -0.467 44.607 45.100 -0.044 0.000 0.853 178 G HN 0.390 nan 8.290 nan 0.000 0.493 179 P HA 0.187 nan 4.420 nan 0.000 0.228 179 P C 0.355 177.648 177.300 -0.013 0.000 1.748 179 P CA 0.262 63.352 63.100 -0.017 0.000 0.909 179 P CB -0.231 31.462 31.700 -0.011 0.000 1.882 180 T N 1.472 116.017 114.554 -0.014 0.000 2.919 180 T HA 0.207 4.555 4.350 -0.003 0.000 0.302 180 T C -1.294 173.396 174.700 -0.016 0.000 1.031 180 T CA -1.374 60.718 62.100 -0.015 0.000 1.127 180 T CB 0.380 69.240 68.868 -0.014 0.000 0.952 180 T HN 0.011 nan 8.240 nan 0.000 0.540 181 P HA 0.269 nan 4.420 nan 0.000 0.226 181 P C -0.485 176.805 177.300 -0.015 0.000 1.153 181 P CA 0.293 63.383 63.100 -0.016 0.000 0.777 181 P CB 0.264 31.953 31.700 -0.018 0.000 0.794 182 A N -0.992 121.818 122.820 -0.016 0.000 2.589 182 A HA 0.464 4.782 4.320 -0.003 0.000 0.296 182 A C -1.112 176.463 177.584 -0.014 0.000 1.062 182 A CA -0.753 51.276 52.037 -0.014 0.000 0.686 182 A CB 0.737 19.728 19.000 -0.015 0.000 1.282 182 A HN -0.224 nan 8.150 nan 0.000 0.404 183 N N 0.745 119.437 118.700 -0.013 0.000 2.468 183 N HA 0.406 5.144 4.740 -0.003 0.000 0.265 183 N C -0.873 174.631 175.510 -0.011 0.000 1.199 183 N CA 0.617 53.659 53.050 -0.012 0.000 0.928 183 N CB 0.453 38.933 38.487 -0.012 0.000 1.059 183 N HN 0.545 nan 8.380 nan 0.000 0.467 184 I N 2.997 123.562 120.570 -0.009 0.000 2.466 184 I HA 0.294 4.462 4.170 -0.003 0.000 0.289 184 I C -0.462 175.652 176.117 -0.005 0.000 1.026 184 I CA -0.744 60.550 61.300 -0.009 0.000 1.078 184 I CB 1.871 39.865 38.000 -0.011 0.000 1.249 184 I HN 0.156 nan 8.210 nan 0.000 0.429 185 I N 5.330 125.896 120.570 -0.007 0.000 2.307 185 I HA 0.414 4.582 4.170 -0.003 0.000 0.289 185 I C 0.789 176.902 176.117 -0.006 0.000 1.021 185 I CA -0.024 61.273 61.300 -0.005 0.000 1.224 185 I CB 0.527 38.523 38.000 -0.007 0.000 1.376 185 I HN 0.625 nan 8.210 nan 0.000 0.470 186 G N 5.699 114.498 108.800 -0.001 0.000 2.642 186 G HA2 0.415 4.373 3.960 -0.003 0.000 0.291 186 G HA3 0.415 4.373 3.960 -0.003 0.000 0.291 186 G C 0.824 175.724 174.900 -0.000 0.000 1.345 186 G CA -0.542 44.557 45.100 -0.001 0.000 1.043 186 G HN 0.553 nan 8.290 nan 0.000 0.528 187 R N 0.163 120.663 120.500 0.001 0.000 2.152 187 R HA -0.123 4.215 4.340 -0.003 0.000 0.232 187 R C 2.383 178.686 176.300 0.005 0.000 1.117 187 R CA 1.354 57.455 56.100 0.001 0.000 0.981 187 R CB -0.157 30.145 30.300 0.003 0.000 0.870 187 R HN 0.690 nan 8.270 nan 0.000 0.451 188 N N 1.330 120.036 118.700 0.010 0.000 2.149 188 N HA -0.199 4.539 4.740 -0.003 0.000 0.188 188 N C 1.556 177.074 175.510 0.013 0.000 1.019 188 N CA 1.515 54.574 53.050 0.014 0.000 0.857 188 N CB -0.286 38.214 38.487 0.020 0.000 0.997 188 N HN 0.294 nan 8.380 nan 0.000 0.426 189 L N -0.152 121.077 121.223 0.010 0.000 2.408 189 L HA 0.206 4.544 4.340 -0.003 0.000 0.215 189 L C 2.458 179.327 176.870 -0.002 0.000 1.081 189 L CA 0.016 54.861 54.840 0.009 0.000 0.840 189 L CB -0.155 41.910 42.059 0.011 0.000 1.002 189 L HN 0.008 nan 8.230 nan 0.000 0.468 190 L N 0.156 121.374 121.223 -0.009 0.000 2.083 190 L HA -0.191 4.147 4.340 -0.003 0.000 0.209 190 L C 2.817 179.676 176.870 -0.019 0.000 1.083 190 L CA 1.963 56.790 54.840 -0.022 0.000 0.752 190 L CB -0.952 41.095 42.059 -0.020 0.000 0.899 190 L HN 0.443 nan 8.230 nan 0.000 0.433 191 T N -3.619 110.930 114.554 -0.007 0.000 2.821 191 T HA -0.213 4.135 4.350 -0.003 0.000 0.267 191 T C 1.781 176.482 174.700 0.002 0.000 1.046 191 T CA 0.863 62.961 62.100 -0.003 0.000 1.139 191 T CB -0.284 68.585 68.868 0.003 0.000 0.871 191 T HN 0.348 nan 8.240 nan 0.000 0.454 192 Q N 0.939 120.744 119.800 0.007 0.000 2.170 192 Q HA 0.023 4.361 4.340 -0.003 0.000 0.203 192 Q C 2.263 178.277 176.000 0.023 0.000 0.976 192 Q CA 1.440 57.254 55.803 0.018 0.000 0.858 192 Q CB -0.434 28.318 28.738 0.023 0.000 0.907 192 Q HN 0.859 nan 8.270 nan 0.000 0.433 193 I N -4.157 116.414 120.570 0.002 0.000 3.861 193 I HA 0.360 4.528 4.170 -0.003 0.000 0.329 193 I C 0.743 176.832 176.117 -0.046 0.000 1.321 193 I CA 0.437 61.729 61.300 -0.014 0.000 1.126 193 I CB -0.000 37.944 38.000 -0.094 0.000 1.018 193 I HN 0.122 nan 8.210 nan 0.000 0.407 194 G N 1.799 110.587 108.800 -0.021 0.000 2.198 194 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.257 194 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.257 194 G C 0.315 175.194 174.900 -0.036 0.000 1.042 194 G CA 0.074 45.164 45.100 -0.016 0.000 0.791 194 G HN 0.951 nan 8.290 nan 0.000 0.502 195 A N -0.028 122.763 122.820 -0.049 0.000 2.388 195 A HA 0.870 5.188 4.320 -0.003 0.000 0.257 195 A C 0.772 178.340 177.584 -0.026 0.000 1.095 195 A CA 0.981 52.989 52.037 -0.049 0.000 0.791 195 A CB 0.647 19.613 19.000 -0.057 0.000 1.029 195 A HN 1.854 nan 8.150 nan 0.000 0.489 196 T N -0.125 114.417 114.554 -0.020 0.000 2.896 196 T HA 0.647 4.995 4.350 -0.003 0.000 0.297 196 T C -0.539 174.162 174.700 0.002 0.000 1.108 196 T CA -0.703 61.391 62.100 -0.010 0.000 1.004 196 T CB 0.879 69.738 68.868 -0.015 0.000 1.159 196 T HN 0.451 nan 8.240 nan 0.000 0.499 197 L N 2.185 123.419 121.223 0.018 0.000 2.312 197 L HA 0.540 4.879 4.340 -0.003 0.000 0.281 197 L C 0.029 176.932 176.870 0.055 0.000 1.070 197 L CA -0.744 54.131 54.840 0.057 0.000 0.805 197 L CB 0.888 43.005 42.059 0.097 0.000 1.174 197 L HN 0.703 nan 8.230 nan 0.000 0.434 198 N N 3.926 122.681 118.700 0.090 0.000 2.260 198 N HA 0.620 5.358 4.740 -0.003 0.000 0.293 198 N C -1.299 174.306 175.510 0.158 0.000 1.058 198 N CA -0.317 52.748 53.050 0.025 0.000 0.824 198 N CB 2.777 41.265 38.487 0.001 0.000 1.551 198 N HN 0.374 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 4.525 4.527 -0.004 0.000 0.279 199 F CA 0.000 57.991 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