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 3b80_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFVKVRQYD 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 0.000 177.313 177.300 0.021 0.000 1.155 101 P CA 0.000 63.122 63.100 0.036 0.000 0.800 101 P CB 0.000 31.723 31.700 0.038 0.000 0.726 102 Q N 0.928 120.744 119.800 0.027 0.000 2.348 102 Q HA 0.637 4.975 4.340 -0.004 0.000 0.265 102 Q C -1.089 174.931 176.000 0.034 0.000 0.998 102 Q CA -0.597 55.222 55.803 0.027 0.000 0.831 102 Q CB 0.944 29.702 28.738 0.033 0.000 1.251 102 Q HN 0.378 nan 8.270 nan 0.000 0.456 103 I N 4.047 124.631 120.570 0.025 0.000 2.362 103 I HA 0.277 4.445 4.170 -0.004 0.000 0.289 103 I C 0.535 176.667 176.117 0.025 0.000 0.994 103 I CA -0.618 60.700 61.300 0.029 0.000 1.158 103 I CB 1.780 39.788 38.000 0.013 0.000 1.315 103 I HN 0.683 nan 8.210 nan 0.000 0.451 104 T N 3.628 118.217 114.554 0.058 0.000 2.824 104 T HA 0.504 4.851 4.350 -0.004 0.000 0.277 104 T C 0.410 175.085 174.700 -0.041 0.000 0.975 104 T CA -0.610 61.508 62.100 0.031 0.000 0.966 104 T CB 1.336 70.324 68.868 0.200 0.000 1.054 104 T HN 0.478 nan 8.240 nan 0.000 0.533 105 L N -0.562 120.512 121.223 -0.248 0.000 3.168 105 L HA 0.336 4.673 4.340 -0.004 0.000 0.277 105 L C 0.952 177.659 176.870 -0.271 0.000 1.245 105 L CA -0.567 54.130 54.840 -0.238 0.000 1.035 105 L CB -0.136 41.764 42.059 -0.266 0.000 1.399 105 L HN 0.752 nan 8.230 nan 0.000 0.580 106 W N 0.965 122.260 121.300 -0.008 0.000 2.425 106 W HA -0.029 4.629 4.660 -0.003 0.000 0.277 106 W C 1.039 177.553 176.519 -0.008 0.000 1.231 106 W CA 0.374 57.714 57.345 -0.008 0.000 1.248 106 W CB 0.034 29.491 29.460 -0.006 0.000 1.117 106 W HN -0.026 nan 8.180 nan 0.000 0.568 107 K N 0.247 120.754 120.400 0.179 0.000 2.295 107 K HA 0.422 4.740 4.320 -0.004 0.000 0.239 107 K C -0.063 176.562 176.600 0.042 0.000 0.991 107 K CA -1.169 55.178 56.287 0.100 0.000 0.845 107 K CB 1.592 34.150 32.500 0.096 0.000 1.197 107 K HN -0.318 nan 8.250 nan 0.000 0.441 108 R N 2.020 122.535 120.500 0.025 0.000 2.585 108 R HA 0.029 4.366 4.340 -0.004 0.000 0.275 108 R C -1.975 174.329 176.300 0.007 0.000 1.018 108 R CA -1.094 55.010 56.100 0.005 0.000 1.072 108 R CB -0.121 30.181 30.300 0.003 0.000 0.953 108 R HN 0.292 nan 8.270 nan 0.000 0.419 109 P HA 0.063 nan 4.420 nan 0.000 0.237 109 P C -0.727 176.573 177.300 0.000 0.000 1.788 109 P CA 0.202 63.301 63.100 -0.001 0.000 1.061 109 P CB 0.068 31.760 31.700 -0.013 0.000 1.967 110 L N 2.944 124.171 121.223 0.007 0.000 2.305 110 L HA 0.460 4.798 4.340 -0.004 0.000 0.281 110 L C 0.915 177.791 176.870 0.010 0.000 1.085 110 L CA -0.782 54.062 54.840 0.006 0.000 0.813 110 L CB 1.417 43.480 42.059 0.007 0.000 1.157 110 L HN 0.109 nan 8.230 nan 0.000 0.436 111 V N -0.636 119.282 119.914 0.008 0.000 3.102 111 V HA 0.618 4.735 4.120 -0.004 0.000 0.312 111 V C -0.051 176.050 176.094 0.012 0.000 1.135 111 V CA -0.665 61.642 62.300 0.013 0.000 1.022 111 V CB 1.899 33.731 31.823 0.015 0.000 1.056 111 V HN 0.630 nan 8.190 nan 0.000 0.436 112 T N 3.925 118.488 114.554 0.016 0.000 2.856 112 T HA 0.672 5.019 4.350 -0.004 0.000 0.292 112 T C 0.010 174.719 174.700 0.015 0.000 0.980 112 T CA 0.105 62.212 62.100 0.013 0.000 1.091 112 T CB 0.585 69.461 68.868 0.013 0.000 0.936 112 T HN 0.936 nan 8.240 nan 0.000 0.503 113 I N -0.291 120.285 120.570 0.009 0.000 2.846 113 I HA 0.782 4.950 4.170 -0.004 0.000 0.307 113 I C -0.634 175.485 176.117 0.004 0.000 1.053 113 I CA -1.276 60.030 61.300 0.010 0.000 1.050 113 I CB 2.155 40.158 38.000 0.006 0.000 1.239 113 I HN 0.385 nan 8.210 nan 0.000 0.439 114 K N 5.030 125.432 120.400 0.004 0.000 2.463 114 K HA 0.677 4.995 4.320 -0.004 0.000 0.255 114 K C -1.924 174.672 176.600 -0.007 0.000 0.942 114 K CA -0.644 55.641 56.287 -0.002 0.000 0.814 114 K CB 2.085 34.585 32.500 -0.000 0.000 1.122 114 K HN 0.842 nan 8.250 nan 0.000 0.425 115 I N 2.859 123.420 120.570 -0.016 0.000 2.607 115 I HA 0.378 4.546 4.170 -0.004 0.000 0.290 115 I C 0.380 176.477 176.117 -0.032 0.000 1.129 115 I CA 0.081 61.366 61.300 -0.025 0.000 1.042 115 I CB 1.808 39.789 38.000 -0.032 0.000 1.242 115 I HN 0.897 nan 8.210 nan 0.000 0.421 116 G N 4.520 113.300 108.800 -0.034 0.000 2.225 116 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.267 116 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.267 116 G C 1.048 175.933 174.900 -0.025 0.000 1.024 116 G CA 0.494 45.573 45.100 -0.036 0.000 0.784 116 G HN 2.089 nan 8.290 nan 0.000 0.507 117 G N -2.068 106.721 108.800 -0.018 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 0.179 175.071 174.900 -0.013 0.000 0.977 117 G CA 1.093 46.185 45.100 -0.013 0.000 0.641 117 G HN 1.399 nan 8.290 nan 0.000 0.533 118 Q N -0.210 119.580 119.800 -0.017 0.000 2.312 118 Q HA 0.718 5.055 4.340 -0.004 0.000 0.263 118 Q C 0.015 176.007 176.000 -0.013 0.000 0.995 118 Q CA -0.839 54.955 55.803 -0.016 0.000 0.853 118 Q CB 2.081 30.806 28.738 -0.021 0.000 1.300 118 Q HN 0.321 nan 8.270 nan 0.000 0.448 119 L N 2.495 123.712 121.223 -0.010 0.000 2.305 119 L HA 0.451 4.789 4.340 -0.004 0.000 0.281 119 L C -0.048 176.817 176.870 -0.008 0.000 1.085 119 L CA -0.112 54.724 54.840 -0.007 0.000 0.813 119 L CB 0.479 42.536 42.059 -0.004 0.000 1.157 119 L HN 0.483 nan 8.230 nan 0.000 0.436 120 K N 2.133 122.529 120.400 -0.007 0.000 2.480 120 K HA 0.412 4.730 4.320 -0.004 0.000 0.258 120 K C -1.163 175.434 176.600 -0.004 0.000 0.990 120 K CA -0.906 55.376 56.287 -0.008 0.000 0.857 120 K CB 2.736 35.228 32.500 -0.013 0.000 1.384 120 K HN 0.453 nan 8.250 nan 0.000 0.446 121 E N 0.809 121.007 120.200 -0.004 0.000 2.266 121 E HA 0.571 4.919 4.350 -0.004 0.000 0.277 121 E C -1.489 175.109 176.600 -0.003 0.000 1.018 121 E CA -0.558 55.841 56.400 -0.002 0.000 0.840 121 E CB 1.329 31.029 29.700 -0.001 0.000 1.082 121 E HN 0.622 nan 8.360 nan 0.000 0.395 122 A N 3.614 126.433 122.820 -0.002 0.000 2.587 122 A HA 0.498 4.816 4.320 -0.004 0.000 0.293 122 A C -1.873 175.709 177.584 -0.004 0.000 1.087 122 A CA -0.784 51.250 52.037 -0.004 0.000 0.692 122 A CB 1.325 20.323 19.000 -0.004 0.000 1.291 122 A HN 0.547 nan 8.150 nan 0.000 0.407 123 L N 1.368 122.587 121.223 -0.007 0.000 2.275 123 L HA 0.554 4.892 4.340 -0.004 0.000 0.288 123 L C -0.725 176.139 176.870 -0.011 0.000 1.046 123 L CA -0.279 54.555 54.840 -0.009 0.000 0.805 123 L CB 0.703 42.755 42.059 -0.012 0.000 1.193 123 L HN 0.577 nan 8.230 nan 0.000 0.426 124 L N 5.055 126.271 121.223 -0.013 0.000 2.385 124 L HA 0.254 4.591 4.340 -0.004 0.000 0.281 124 L C -0.369 176.489 176.870 -0.020 0.000 1.106 124 L CA 0.026 54.857 54.840 -0.016 0.000 0.856 124 L CB 0.211 42.259 42.059 -0.019 0.000 1.186 124 L HN 0.586 nan 8.230 nan 0.000 0.453 125 D N 2.066 122.455 120.400 -0.018 0.000 2.446 125 D HA 0.099 4.737 4.640 -0.004 0.000 0.251 125 D C 1.187 177.476 176.300 -0.019 0.000 1.137 125 D CA -0.388 53.599 54.000 -0.020 0.000 0.890 125 D CB 1.416 42.205 40.800 -0.019 0.000 1.071 125 D HN 0.578 nan 8.370 nan 0.000 0.528 126 T N -0.317 114.224 114.554 -0.021 0.000 3.051 126 T HA 0.011 4.358 4.350 -0.004 0.000 0.269 126 T C 1.708 176.399 174.700 -0.015 0.000 1.127 126 T CA 0.684 62.775 62.100 -0.015 0.000 1.107 126 T CB 0.052 68.911 68.868 -0.014 0.000 0.898 126 T HN 0.291 nan 8.240 nan 0.000 0.517 127 G N 0.625 109.413 108.800 -0.022 0.000 2.920 127 G HA2 0.480 4.437 3.960 -0.004 0.000 0.208 127 G HA3 0.480 4.437 3.960 -0.004 0.000 0.208 127 G C 0.432 175.320 174.900 -0.020 0.000 1.159 127 G CA 0.038 45.124 45.100 -0.023 0.000 0.784 127 G HN 0.822 nan 8.290 nan 0.000 0.535 128 A N 0.374 123.185 122.820 -0.015 0.000 2.271 128 A HA 0.544 4.861 4.320 -0.004 0.000 0.317 128 A C 0.598 178.182 177.584 -0.000 0.000 1.245 128 A CA -0.501 51.530 52.037 -0.010 0.000 0.857 128 A CB 0.960 19.955 19.000 -0.009 0.000 1.175 128 A HN 0.026 nan 8.150 nan 0.000 0.512 129 D N 0.890 121.294 120.400 0.006 0.000 2.144 129 D HA -0.041 4.596 4.640 -0.004 0.000 0.200 129 D C -0.040 176.270 176.300 0.018 0.000 0.978 129 D CA 1.609 55.618 54.000 0.015 0.000 0.833 129 D CB 0.248 41.063 40.800 0.024 0.000 0.961 129 D HN 0.631 nan 8.370 nan 0.000 0.470 130 D N -0.711 119.701 120.400 0.020 0.000 2.490 130 D HA 0.240 4.878 4.640 -0.004 0.000 0.232 130 D C -0.418 175.894 176.300 0.020 0.000 1.053 130 D CA -0.372 53.644 54.000 0.026 0.000 0.914 130 D CB 1.718 42.540 40.800 0.036 0.000 1.431 130 D HN -0.270 nan 8.370 nan 0.000 0.483 131 T N 0.563 115.131 114.554 0.024 0.000 2.771 131 T HA 0.386 4.734 4.350 -0.004 0.000 0.291 131 T C -0.331 174.384 174.700 0.024 0.000 0.954 131 T CA -0.410 61.702 62.100 0.020 0.000 1.045 131 T CB 0.979 69.860 68.868 0.021 0.000 0.917 131 T HN 0.144 nan 8.240 nan 0.000 0.484 132 V N 6.140 126.062 119.914 0.013 0.000 2.577 132 V HA 0.617 4.735 4.120 -0.004 0.000 0.303 132 V C -1.458 174.636 176.094 0.000 0.000 1.042 132 V CA -0.884 61.423 62.300 0.012 0.000 0.872 132 V CB 1.123 32.951 31.823 0.009 0.000 0.998 132 V HN 0.685 nan 8.190 nan 0.000 0.423 133 I N 5.434 126.002 120.570 -0.004 0.000 2.693 133 I HA 0.481 4.649 4.170 -0.004 0.000 0.303 133 I C 0.487 176.589 176.117 -0.025 0.000 1.025 133 I CA -0.624 60.665 61.300 -0.018 0.000 1.086 133 I CB 1.983 39.966 38.000 -0.028 0.000 1.268 133 I HN 0.869 nan 8.210 nan 0.000 0.440 134 E N 2.875 123.058 120.200 -0.028 0.000 2.438 134 E HA -0.051 4.297 4.350 -0.004 0.000 0.261 134 E C -0.268 176.306 176.600 -0.044 0.000 1.103 134 E CA -0.447 55.934 56.400 -0.032 0.000 0.959 134 E CB 0.649 30.332 29.700 -0.027 0.000 0.958 134 E HN 0.465 nan 8.360 nan 0.000 0.447 135 E N 2.132 122.305 120.200 -0.045 0.000 2.652 135 E HA -0.024 4.324 4.350 -0.004 0.000 0.255 135 E C -0.316 176.247 176.600 -0.062 0.000 0.952 135 E CA 0.863 57.229 56.400 -0.056 0.000 0.947 135 E CB 0.063 29.733 29.700 -0.049 0.000 0.912 135 E HN 0.554 nan 8.360 nan 0.000 0.489 136 M N 1.182 120.732 119.600 -0.084 0.000 2.833 136 M HA 0.424 4.902 4.480 -0.004 0.000 0.270 136 M C -1.251 174.973 176.300 -0.127 0.000 1.209 136 M CA -0.859 54.387 55.300 -0.091 0.000 0.826 136 M CB 1.516 34.061 32.600 -0.092 0.000 1.657 136 M HN 0.128 nan 8.290 nan 0.000 0.492 137 S N 1.727 117.360 115.700 -0.111 0.000 2.475 137 S HA 0.756 5.224 4.470 -0.004 0.000 0.281 137 S C -0.673 173.811 174.600 -0.193 0.000 1.198 137 S CA -0.668 57.459 58.200 -0.122 0.000 1.063 137 S CB 0.386 63.550 63.200 -0.060 0.000 0.972 137 S HN 0.467 nan 8.310 nan 0.000 0.486 138 L N 4.282 125.312 121.223 -0.321 0.000 2.354 138 L HA 0.606 4.943 4.340 -0.004 0.000 0.264 138 L C -2.094 174.668 176.870 -0.180 0.000 1.008 138 L CA -2.229 52.380 54.840 -0.386 0.000 0.819 138 L CB 1.815 43.364 42.059 -0.851 0.000 1.339 138 L HN 0.406 nan 8.230 nan 0.000 0.420 139 P HA 0.468 nan 4.420 nan 0.000 0.276 139 P C -0.057 177.359 177.300 0.193 0.000 1.244 139 P CA 0.140 63.278 63.100 0.063 0.000 0.801 139 P CB 1.324 33.048 31.700 0.040 0.000 1.006 140 G N 0.948 109.866 108.800 0.196 0.000 2.660 140 G HA2 -0.134 3.823 3.960 -0.004 0.000 0.247 140 G HA3 -0.134 3.823 3.960 -0.004 0.000 0.247 140 G C -0.825 174.227 174.900 0.253 0.000 1.328 140 G CA -0.844 44.376 45.100 0.200 0.000 0.884 140 G HN 0.712 nan 8.290 nan 0.000 0.531 141 R N -0.178 120.411 120.500 0.147 0.000 2.500 141 R HA 0.572 4.910 4.340 -0.004 0.000 0.275 141 R C 0.409 176.706 176.300 -0.006 0.000 1.051 141 R CA -0.031 56.099 56.100 0.050 0.000 1.088 141 R CB 0.883 31.151 30.300 -0.054 0.000 1.063 141 R HN 0.715 nan 8.270 nan 0.000 0.511 142 W N 1.078 122.194 121.300 -0.306 0.000 2.820 142 W HA 0.555 5.213 4.660 -0.005 0.000 0.350 142 W C -1.065 175.297 176.519 -0.262 0.000 1.116 142 W CA -1.201 55.832 57.345 -0.520 0.000 1.146 142 W CB 0.580 29.454 29.460 -0.976 0.000 1.433 142 W HN 0.522 nan 8.180 nan 0.000 0.561 143 K N 1.404 121.801 120.400 -0.005 0.000 2.395 143 K HA 0.647 4.965 4.320 -0.004 0.000 0.247 143 K C -2.801 173.897 176.600 0.162 0.000 0.973 143 K CA -1.815 54.431 56.287 -0.067 0.000 0.828 143 K CB 2.446 34.911 32.500 -0.059 0.000 1.272 143 K HN 0.067 nan 8.250 nan 0.000 0.439 144 P HA 0.193 nan 4.420 nan 0.000 0.278 144 P C -1.469 175.901 177.300 0.116 0.000 1.238 144 P CA -0.332 62.884 63.100 0.192 0.000 0.794 144 P CB 1.217 32.977 31.700 0.101 0.000 0.955 145 K N 2.165 122.639 120.400 0.123 0.000 2.542 145 K HA 0.529 4.847 4.320 -0.004 0.000 0.259 145 K C -1.054 175.600 176.600 0.090 0.000 0.932 145 K CA -0.566 55.773 56.287 0.087 0.000 0.820 145 K CB 1.422 33.973 32.500 0.085 0.000 1.345 145 K HN 0.251 nan 8.250 nan 0.000 0.432 146 M N 5.473 125.125 119.600 0.086 0.000 2.268 146 M HA 0.468 4.945 4.480 -0.004 0.000 0.344 146 M C -0.394 176.038 176.300 0.221 0.000 1.106 146 M CA -0.717 54.663 55.300 0.132 0.000 1.010 146 M CB 0.750 33.383 32.600 0.056 0.000 1.649 146 M HN 0.683 nan 8.290 nan 0.000 0.443 147 I N -0.533 120.193 120.570 0.260 0.000 2.785 147 I HA 1.023 5.190 4.170 -0.004 0.000 0.302 147 I C -0.168 176.029 176.117 0.133 0.000 1.069 147 I CA -0.848 60.584 61.300 0.221 0.000 1.045 147 I CB 2.470 40.523 38.000 0.089 0.000 1.236 147 I HN 0.634 nan 8.210 nan 0.000 0.429 148 G N 1.948 110.637 108.800 -0.185 0.000 2.495 148 G HA2 0.769 4.727 3.960 -0.004 0.000 0.318 148 G HA3 0.769 4.727 3.960 -0.004 0.000 0.318 148 G C -0.798 173.827 174.900 -0.458 0.000 1.257 148 G CA -0.632 43.925 45.100 -0.905 0.000 0.962 148 G HN 1.102 nan 8.290 nan 0.000 0.483 149 G N -0.079 108.475 108.800 -0.409 0.000 3.021 149 G HA2 0.433 4.391 3.960 -0.004 0.000 0.290 149 G HA3 0.433 4.391 3.960 -0.004 0.000 0.290 149 G C 0.602 175.375 174.900 -0.211 0.000 1.291 149 G CA -0.504 44.457 45.100 -0.232 0.000 0.834 149 G HN 0.582 nan 8.290 nan 0.000 0.564 150 I N 0.473 120.964 120.570 -0.132 0.000 2.335 150 I HA -0.011 4.157 4.170 -0.004 0.000 0.251 150 I C 2.336 178.398 176.117 -0.092 0.000 1.129 150 I CA 2.207 63.449 61.300 -0.098 0.000 1.402 150 I CB 0.116 38.076 38.000 -0.068 0.000 1.069 150 I HN 0.482 nan 8.210 nan 0.000 0.424 151 G N -0.688 108.057 108.800 -0.092 0.000 3.284 151 G HA2 0.520 4.478 3.960 -0.004 0.000 0.236 151 G HA3 0.520 4.478 3.960 -0.004 0.000 0.236 151 G C 0.487 175.348 174.900 -0.066 0.000 1.158 151 G CA 0.361 45.422 45.100 -0.064 0.000 0.774 151 G HN 0.746 nan 8.290 nan 0.000 0.545 152 G N -0.901 107.821 108.800 -0.129 0.000 2.343 152 G HA2 0.134 4.091 3.960 -0.004 0.000 0.465 152 G HA3 0.134 4.091 3.960 -0.004 0.000 0.465 152 G C -1.131 173.648 174.900 -0.201 0.000 1.282 152 G CA -1.208 43.835 45.100 -0.095 0.000 0.996 152 G HN 0.145 nan 8.290 nan 0.000 0.521 153 F N 0.079 120.031 119.950 0.003 0.000 2.425 153 F HA 0.720 5.247 4.527 -0.001 0.000 0.331 153 F C 0.960 176.764 175.800 0.006 0.000 1.085 153 F CA 0.025 58.028 58.000 0.005 0.000 1.028 153 F CB 2.177 41.181 39.000 0.007 0.000 1.177 153 F HN 0.694 nan 8.300 nan 0.000 0.487 154 V N -0.224 119.811 119.914 0.202 0.000 3.007 154 V HA 0.551 4.669 4.120 -0.004 0.000 0.311 154 V C -0.977 175.187 176.094 0.116 0.000 1.120 154 V CA -1.310 61.061 62.300 0.118 0.000 0.980 154 V CB 1.943 33.800 31.823 0.056 0.000 1.033 154 V HN 0.631 nan 8.190 nan 0.000 0.429 155 K N 1.971 122.420 120.400 0.080 0.000 2.322 155 K HA 0.629 4.947 4.320 -0.004 0.000 0.283 155 K C -0.337 176.287 176.600 0.039 0.000 1.042 155 K CA -0.061 56.268 56.287 0.069 0.000 0.958 155 K CB 1.552 34.091 32.500 0.065 0.000 0.984 155 K HN 1.005 nan 8.250 nan 0.000 0.473 156 V N 0.371 120.309 119.914 0.041 0.000 3.158 156 V HA 0.580 4.698 4.120 -0.004 0.000 0.311 156 V C -0.739 175.338 176.094 -0.028 0.000 1.181 156 V CA -1.344 60.953 62.300 -0.006 0.000 1.054 156 V CB 1.936 33.771 31.823 0.020 0.000 1.085 156 V HN 0.672 nan 8.190 nan 0.000 0.446 157 R N 1.385 121.808 120.500 -0.128 0.000 2.294 157 R HA 0.500 4.838 4.340 -0.004 0.000 0.319 157 R C -0.757 175.539 176.300 -0.007 0.000 0.984 157 R CA -0.415 55.554 56.100 -0.218 0.000 0.861 157 R CB 1.763 31.596 30.300 -0.778 0.000 1.104 157 R HN 0.882 nan 8.270 nan 0.000 0.451 158 Q N 3.458 123.295 119.800 0.062 0.000 2.340 158 Q HA 0.225 4.563 4.340 -0.004 0.000 0.259 158 Q C -1.473 174.514 176.000 -0.021 0.000 0.964 158 Q CA -0.522 55.325 55.803 0.073 0.000 0.900 158 Q CB 0.774 29.563 28.738 0.085 0.000 1.228 158 Q HN 0.504 nan 8.270 nan 0.000 0.449 159 Y N 2.359 122.730 120.300 0.118 0.000 2.335 159 Y HA 0.332 4.880 4.550 -0.003 0.000 0.338 159 Y C -0.190 175.754 175.900 0.073 0.000 0.977 159 Y CA -0.797 57.369 58.100 0.111 0.000 1.114 159 Y CB 1.454 39.964 38.460 0.083 0.000 1.182 159 Y HN 0.583 nan 8.280 nan 0.000 0.463 160 D N 1.571 122.086 120.400 0.190 0.000 2.268 160 D HA 0.157 4.795 4.640 -0.004 0.000 0.249 160 D C -0.247 176.120 176.300 0.112 0.000 1.008 160 D CA -0.497 53.577 54.000 0.123 0.000 0.939 160 D CB 1.323 42.170 40.800 0.079 0.000 1.170 160 D HN 0.591 nan 8.370 nan 0.000 0.468 161 Q N 0.104 119.952 119.800 0.080 0.000 2.451 161 Q HA -0.173 4.164 4.340 -0.004 0.000 0.305 161 Q C -0.833 175.204 176.000 0.061 0.000 1.345 161 Q CA 0.198 56.037 55.803 0.061 0.000 0.854 161 Q CB -0.586 28.183 28.738 0.052 0.000 1.162 161 Q HN 0.332 nan 8.270 nan 0.000 0.440 162 I N 1.520 122.128 120.570 0.062 0.000 2.365 162 I HA 0.245 4.412 4.170 -0.004 0.000 0.291 162 I C 0.939 177.071 176.117 0.026 0.000 1.004 162 I CA -0.338 60.986 61.300 0.040 0.000 1.311 162 I CB 0.963 38.984 38.000 0.035 0.000 1.401 162 I HN 0.206 nan 8.210 nan 0.000 0.491 163 I N 7.226 127.805 120.570 0.016 0.000 2.416 163 I HA 0.317 4.484 4.170 -0.004 0.000 0.288 163 I C 0.104 176.225 176.117 0.007 0.000 1.051 163 I CA 0.066 61.374 61.300 0.013 0.000 1.375 163 I CB 0.825 38.831 38.000 0.010 0.000 1.407 163 I HN 0.453 nan 8.210 nan 0.000 0.516 164 I N 6.098 126.676 120.570 0.013 0.000 2.692 164 I HA 0.348 4.516 4.170 -0.004 0.000 0.293 164 I C -1.022 175.107 176.117 0.020 0.000 1.200 164 I CA -0.410 60.896 61.300 0.010 0.000 1.036 164 I CB 2.162 40.167 38.000 0.008 0.000 1.258 164 I HN 0.621 nan 8.210 nan 0.000 0.421 165 E N 7.455 127.667 120.200 0.019 0.000 2.175 165 E HA 0.538 4.886 4.350 -0.004 0.000 0.278 165 E C -1.479 175.145 176.600 0.040 0.000 0.969 165 E CA -0.714 55.706 56.400 0.032 0.000 0.796 165 E CB 1.518 31.230 29.700 0.021 0.000 1.104 165 E HN 0.577 nan 8.360 nan 0.000 0.395 166 I N 3.844 124.454 120.570 0.067 0.000 2.411 166 I HA 0.304 4.472 4.170 -0.004 0.000 0.284 166 I C 0.313 176.489 176.117 0.099 0.000 1.012 166 I CA -0.408 60.928 61.300 0.060 0.000 1.119 166 I CB 1.705 39.729 38.000 0.039 0.000 1.261 166 I HN 0.807 nan 8.210 nan 0.000 0.448 167 A N 4.792 127.658 122.820 0.077 0.000 2.748 167 A HA -0.117 4.201 4.320 -0.004 0.000 0.297 167 A C 1.510 179.201 177.584 0.178 0.000 1.508 167 A CA 1.114 53.213 52.037 0.104 0.000 0.799 167 A CB -1.838 17.212 19.000 0.085 0.000 1.011 167 A HN 1.826 nan 8.150 nan 0.000 0.500 168 G N -2.673 106.193 108.800 0.110 0.000 2.195 168 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.246 168 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.246 168 G C -0.077 174.786 174.900 -0.062 0.000 0.984 168 G CA 0.552 45.667 45.100 0.024 0.000 0.633 168 G HN 1.512 nan 8.290 nan 0.000 0.525 169 H N 0.383 119.456 119.070 0.004 0.000 2.476 169 H HA 0.451 5.004 4.556 -0.004 0.000 0.328 169 H C 0.177 175.507 175.328 0.004 0.000 1.073 169 H CA -0.446 55.604 56.048 0.004 0.000 1.229 169 H CB 1.809 31.574 29.762 0.005 0.000 1.432 169 H HN 0.220 nan 8.280 nan 0.000 0.477 170 K N 2.049 122.499 120.400 0.085 0.000 2.249 170 K HA 0.491 4.808 4.320 -0.004 0.000 0.280 170 K C -0.992 175.645 176.600 0.063 0.000 1.033 170 K CA -0.385 55.935 56.287 0.055 0.000 0.946 170 K CB 0.642 33.157 32.500 0.025 0.000 1.005 170 K HN 0.705 nan 8.250 nan 0.000 0.469 171 A N 4.555 127.403 122.820 0.048 0.000 2.469 171 A HA 0.756 5.073 4.320 -0.004 0.000 0.299 171 A C -1.192 176.410 177.584 0.031 0.000 1.098 171 A CA -0.908 51.153 52.037 0.039 0.000 0.737 171 A CB 0.918 19.940 19.000 0.037 0.000 1.312 171 A HN 0.701 nan 8.150 nan 0.000 0.414 172 I N 1.217 121.805 120.570 0.030 0.000 2.529 172 I HA 0.627 4.795 4.170 -0.004 0.000 0.284 172 I C 0.336 176.473 176.117 0.033 0.000 1.088 172 I CA -0.163 61.155 61.300 0.029 0.000 1.062 172 I CB 1.887 39.903 38.000 0.027 0.000 1.218 172 I HN 0.972 nan 8.210 nan 0.000 0.442 173 G N 3.227 112.049 108.800 0.038 0.000 2.494 173 G HA2 0.353 4.310 3.960 -0.004 0.000 0.308 173 G HA3 0.353 4.310 3.960 -0.004 0.000 0.308 173 G C -1.251 173.683 174.900 0.056 0.000 1.263 173 G CA -0.444 44.681 45.100 0.043 0.000 0.840 173 G HN 0.262 nan 8.290 nan 0.000 0.479 174 T N 0.529 115.119 114.554 0.059 0.000 2.814 174 T HA 0.503 4.851 4.350 -0.004 0.000 0.297 174 T C -0.230 174.518 174.700 0.079 0.000 0.956 174 T CA 0.080 62.227 62.100 0.078 0.000 1.123 174 T CB 1.169 70.078 68.868 0.068 0.000 0.902 174 T HN 0.520 nan 8.240 nan 0.000 0.528 175 V N 5.455 125.436 119.914 0.111 0.000 2.487 175 V HA 0.429 4.547 4.120 -0.004 0.000 0.298 175 V C -0.112 176.073 176.094 0.151 0.000 1.028 175 V CA -0.912 61.446 62.300 0.097 0.000 0.860 175 V CB 1.573 33.431 31.823 0.057 0.000 0.991 175 V HN 0.720 nan 8.190 nan 0.000 0.427 176 L N 4.882 126.169 121.223 0.107 0.000 2.325 176 L HA 0.708 5.045 4.340 -0.004 0.000 0.279 176 L C -0.571 176.348 176.870 0.082 0.000 1.054 176 L CA -0.788 54.119 54.840 0.111 0.000 0.804 176 L CB 1.694 43.796 42.059 0.072 0.000 1.200 176 L HN 0.322 nan 8.230 nan 0.000 0.436 177 V N 1.488 121.452 119.914 0.082 0.000 2.487 177 V HA 0.936 5.054 4.120 -0.004 0.000 0.298 177 V C 0.305 176.383 176.094 -0.027 0.000 1.028 177 V CA -0.214 62.097 62.300 0.019 0.000 0.860 177 V CB 1.338 33.176 31.823 0.025 0.000 0.991 177 V HN 1.023 nan 8.190 nan 0.000 0.427 178 G N 5.026 113.807 108.800 -0.031 0.000 2.340 178 G HA2 0.444 4.401 3.960 -0.004 0.000 0.299 178 G HA3 0.444 4.401 3.960 -0.004 0.000 0.299 178 G C -3.196 171.688 174.900 -0.027 0.000 1.291 178 G CA -0.556 44.522 45.100 -0.038 0.000 0.841 178 G HN 0.400 nan 8.290 nan 0.000 0.500 179 P HA 0.212 nan 4.420 nan 0.000 0.230 179 P C 0.077 177.367 177.300 -0.015 0.000 1.791 179 P CA 0.341 63.430 63.100 -0.018 0.000 1.020 179 P CB 0.034 31.726 31.700 -0.013 0.000 1.977 180 T N 1.775 116.319 114.554 -0.016 0.000 2.909 180 T HA 0.356 4.703 4.350 -0.004 0.000 0.286 180 T C -1.459 173.231 174.700 -0.017 0.000 1.002 180 T CA -2.073 60.017 62.100 -0.016 0.000 1.074 180 T CB 0.804 69.664 68.868 -0.014 0.000 0.984 180 T HN -0.031 nan 8.240 nan 0.000 0.495 181 P HA 0.095 nan 4.420 nan 0.000 0.221 181 P C -0.267 177.025 177.300 -0.015 0.000 1.150 181 P CA 0.515 63.605 63.100 -0.016 0.000 0.800 181 P CB 0.001 31.690 31.700 -0.018 0.000 0.787 182 V N -4.961 114.944 119.914 -0.015 0.000 3.048 182 V HA 0.471 4.589 4.120 -0.004 0.000 0.303 182 V C -0.981 175.105 176.094 -0.013 0.000 1.214 182 V CA -1.456 60.836 62.300 -0.013 0.000 0.984 182 V CB 1.751 33.566 31.823 -0.013 0.000 1.054 182 V HN -0.250 nan 8.190 nan 0.000 0.430 183 N N 2.349 121.042 118.700 -0.012 0.000 2.483 183 N HA 0.482 5.220 4.740 -0.004 0.000 0.264 183 N C -0.729 174.775 175.510 -0.010 0.000 1.197 183 N CA 0.345 53.388 53.050 -0.012 0.000 0.927 183 N CB 1.092 39.572 38.487 -0.012 0.000 1.065 183 N HN 0.756 nan 8.380 nan 0.000 0.461 184 I N 3.014 123.579 120.570 -0.008 0.000 2.436 184 I HA 0.264 4.432 4.170 -0.004 0.000 0.289 184 I C -0.311 175.803 176.117 -0.004 0.000 1.010 184 I CA -0.739 60.556 61.300 -0.008 0.000 1.098 184 I CB 1.647 39.641 38.000 -0.010 0.000 1.266 184 I HN 0.169 nan 8.210 nan 0.000 0.434 185 I N 5.716 126.283 120.570 -0.005 0.000 2.297 185 I HA 0.364 4.532 4.170 -0.004 0.000 0.291 185 I C 0.844 176.959 176.117 -0.004 0.000 1.033 185 I CA 0.037 61.335 61.300 -0.003 0.000 1.253 185 I CB 0.420 38.417 38.000 -0.004 0.000 1.396 185 I HN 0.603 nan 8.210 nan 0.000 0.476 186 G N 5.746 114.547 108.800 0.001 0.000 2.557 186 G HA2 0.392 4.350 3.960 -0.004 0.000 0.302 186 G HA3 0.392 4.350 3.960 -0.004 0.000 0.302 186 G C 0.855 175.757 174.900 0.002 0.000 1.311 186 G CA -0.537 44.563 45.100 0.001 0.000 1.030 186 G HN 0.549 nan 8.290 nan 0.000 0.509 187 R N 0.115 120.617 120.500 0.003 0.000 2.152 187 R HA -0.124 4.214 4.340 -0.004 0.000 0.232 187 R C 2.389 178.693 176.300 0.006 0.000 1.117 187 R CA 1.371 57.473 56.100 0.003 0.000 0.981 187 R CB -0.139 30.164 30.300 0.004 0.000 0.870 187 R HN 0.699 nan 8.270 nan 0.000 0.451 188 N N 1.213 119.920 118.700 0.012 0.000 2.223 188 N HA -0.189 4.548 4.740 -0.004 0.000 0.185 188 N C 1.536 177.055 175.510 0.014 0.000 1.016 188 N CA 1.451 54.511 53.050 0.016 0.000 0.863 188 N CB -0.252 38.248 38.487 0.023 0.000 0.983 188 N HN 0.292 nan 8.380 nan 0.000 0.429 189 L N -0.195 121.035 121.223 0.012 0.000 2.463 189 L HA 0.221 4.559 4.340 -0.004 0.000 0.219 189 L C 2.393 179.262 176.870 -0.001 0.000 1.088 189 L CA -0.010 54.836 54.840 0.010 0.000 0.849 189 L CB -0.136 41.931 42.059 0.013 0.000 1.012 189 L HN -0.009 nan 8.230 nan 0.000 0.468 190 L N 0.242 121.461 121.223 -0.007 0.000 2.083 190 L HA -0.184 4.154 4.340 -0.004 0.000 0.209 190 L C 2.835 179.692 176.870 -0.022 0.000 1.083 190 L CA 1.937 56.764 54.840 -0.021 0.000 0.752 190 L CB -0.923 41.124 42.059 -0.020 0.000 0.899 190 L HN 0.443 nan 8.230 nan 0.000 0.433 191 T N -3.521 111.028 114.554 -0.009 0.000 2.821 191 T HA -0.222 4.126 4.350 -0.004 0.000 0.267 191 T C 1.770 176.468 174.700 -0.002 0.000 1.046 191 T CA 0.959 63.055 62.100 -0.006 0.000 1.139 191 T CB -0.271 68.598 68.868 0.002 0.000 0.871 191 T HN 0.370 nan 8.240 nan 0.000 0.454 192 Q N 0.909 120.711 119.800 0.004 0.000 2.167 192 Q HA 0.057 4.395 4.340 -0.004 0.000 0.202 192 Q C 2.400 178.410 176.000 0.017 0.000 0.970 192 Q CA 1.462 57.273 55.803 0.014 0.000 0.855 192 Q CB -0.409 28.342 28.738 0.022 0.000 0.911 192 Q HN 0.855 nan 8.270 nan 0.000 0.438 193 I N -4.126 116.439 120.570 -0.010 0.000 3.793 193 I HA 0.323 4.490 4.170 -0.004 0.000 0.315 193 I C 0.840 176.901 176.117 -0.094 0.000 1.275 193 I CA 0.643 61.916 61.300 -0.045 0.000 1.214 193 I CB 0.067 37.992 38.000 -0.124 0.000 1.018 193 I HN 0.154 nan 8.210 nan 0.000 0.439 194 G N 1.717 110.488 108.800 -0.049 0.000 2.149 194 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.235 194 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.235 194 G C 0.268 175.134 174.900 -0.056 0.000 1.018 194 G CA -0.028 45.048 45.100 -0.040 0.000 0.728 194 G HN 0.920 nan 8.290 nan 0.000 0.508 195 A N 0.118 122.900 122.820 -0.064 0.000 2.354 195 A HA 0.877 5.195 4.320 -0.004 0.000 0.269 195 A C 0.725 178.291 177.584 -0.030 0.000 1.109 195 A CA 0.943 52.946 52.037 -0.057 0.000 0.800 195 A CB 0.654 19.618 19.000 -0.060 0.000 1.045 195 A HN 1.718 nan 8.150 nan 0.000 0.489 196 T N -0.047 114.494 114.554 -0.023 0.000 2.906 196 T HA 0.654 5.002 4.350 -0.004 0.000 0.295 196 T C -0.508 174.195 174.700 0.004 0.000 1.075 196 T CA -0.701 61.394 62.100 -0.009 0.000 1.005 196 T CB 0.926 69.787 68.868 -0.012 0.000 1.136 196 T HN 0.423 nan 8.240 nan 0.000 0.498 197 L N 2.269 123.506 121.223 0.024 0.000 2.292 197 L HA 0.508 4.846 4.340 -0.004 0.000 0.284 197 L C 0.075 176.990 176.870 0.076 0.000 1.065 197 L CA -0.726 54.151 54.840 0.062 0.000 0.806 197 L CB 0.736 42.853 42.059 0.097 0.000 1.175 197 L HN 0.656 nan 8.230 nan 0.000 0.431 198 N N 3.985 122.744 118.700 0.099 0.000 2.249 198 N HA 0.662 5.400 4.740 -0.004 0.000 0.296 198 N C -1.162 174.457 175.510 0.182 0.000 1.051 198 N CA -0.323 52.758 53.050 0.051 0.000 0.815 198 N CB 2.818 41.309 38.487 0.007 0.000 1.487 198 N HN 0.372 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.938 119.950 -0.020 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 199 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 199 F CB 0.000 38.982 39.000 -0.029 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574