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 2idw_1_A DATA FIRST_RESID 1 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 1.066 120.872 119.800 0.010 0.000 2.331 2 Q HA 0.700 5.039 4.340 -0.002 0.000 0.267 2 Q C -1.276 174.730 176.000 0.009 0.000 1.006 2 Q CA -0.635 55.171 55.803 0.005 0.000 0.818 2 Q CB 1.105 29.850 28.738 0.010 0.000 1.276 2 Q HN 0.400 nan 8.270 nan 0.000 0.450 3 I N 2.790 123.360 120.570 -0.001 0.000 2.378 3 I HA 0.228 4.397 4.170 -0.002 0.000 0.291 3 I C 0.378 176.488 176.117 -0.012 0.000 0.992 3 I CA -0.794 60.508 61.300 0.003 0.000 1.154 3 I CB 2.005 40.003 38.000 -0.004 0.000 1.315 3 I HN 0.586 nan 8.210 nan 0.000 0.448 4 T N 5.914 120.472 114.554 0.007 0.000 2.932 4 T HA 0.211 4.560 4.350 -0.002 0.000 0.312 4 T C 0.906 175.582 174.700 -0.039 0.000 1.071 4 T CA 0.350 62.441 62.100 -0.015 0.000 1.128 4 T CB 0.302 69.239 68.868 0.116 0.000 0.984 4 T HN 0.419 nan 8.240 nan 0.000 0.549 5 L N 3.174 124.305 121.223 -0.153 0.000 2.857 5 L HA 0.243 4.582 4.340 -0.002 0.000 0.249 5 L C 1.365 178.180 176.870 -0.092 0.000 1.172 5 L CA -0.277 54.486 54.840 -0.129 0.000 0.980 5 L CB 0.011 41.967 42.059 -0.173 0.000 1.299 5 L HN 0.794 nan 8.230 nan 0.000 0.535 6 W N 1.462 122.756 121.300 -0.009 0.000 2.350 6 W HA -0.118 4.541 4.660 -0.001 0.000 0.289 6 W C 1.062 177.575 176.519 -0.010 0.000 1.215 6 W CA 0.464 57.803 57.345 -0.010 0.000 1.236 6 W CB 0.122 29.578 29.460 -0.007 0.000 1.130 6 W HN 0.021 nan 8.180 nan 0.000 0.541 7 K N -0.417 120.112 120.400 0.216 0.000 2.352 7 K HA 0.418 4.737 4.320 -0.002 0.000 0.240 7 K C -0.230 176.410 176.600 0.066 0.000 1.017 7 K CA -1.125 55.234 56.287 0.120 0.000 0.851 7 K CB 1.243 33.802 32.500 0.099 0.000 1.261 7 K HN -0.330 nan 8.250 nan 0.000 0.451 8 R N 2.058 122.583 120.500 0.042 0.000 2.585 8 R HA 0.024 4.363 4.340 -0.002 0.000 0.275 8 R C -1.966 174.345 176.300 0.018 0.000 1.018 8 R CA -1.006 55.106 56.100 0.021 0.000 1.072 8 R CB -0.079 30.229 30.300 0.014 0.000 0.953 8 R HN 0.327 nan 8.270 nan 0.000 0.419 9 P HA 0.067 nan 4.420 nan 0.000 0.225 9 P C -0.698 176.603 177.300 0.002 0.000 1.813 9 P CA 0.188 63.291 63.100 0.003 0.000 1.013 9 P CB 0.094 31.789 31.700 -0.008 0.000 1.961 10 L N 2.536 123.764 121.223 0.008 0.000 2.326 10 L HA 0.457 4.796 4.340 -0.002 0.000 0.278 10 L C 0.893 177.767 176.870 0.007 0.000 1.092 10 L CA -0.762 54.081 54.840 0.006 0.000 0.810 10 L CB 1.524 43.588 42.059 0.008 0.000 1.153 10 L HN 0.090 nan 8.230 nan 0.000 0.439 11 V N -0.691 119.226 119.914 0.005 0.000 3.102 11 V HA 0.593 4.712 4.120 -0.002 0.000 0.312 11 V C -0.058 176.041 176.094 0.009 0.000 1.135 11 V CA -0.671 61.634 62.300 0.008 0.000 1.022 11 V CB 1.883 33.711 31.823 0.007 0.000 1.056 11 V HN 0.641 nan 8.190 nan 0.000 0.436 12 T N 4.357 118.919 114.554 0.013 0.000 2.832 12 T HA 0.645 4.994 4.350 -0.002 0.000 0.296 12 T C 0.034 174.742 174.700 0.013 0.000 0.968 12 T CA 0.205 62.311 62.100 0.011 0.000 1.107 12 T CB 0.398 69.273 68.868 0.012 0.000 0.916 12 T HN 0.950 nan 8.240 nan 0.000 0.517 13 I N -0.304 120.271 120.570 0.007 0.000 2.846 13 I HA 0.774 4.943 4.170 -0.002 0.000 0.307 13 I C -0.661 175.456 176.117 0.001 0.000 1.053 13 I CA -1.293 60.011 61.300 0.007 0.000 1.050 13 I CB 2.229 40.231 38.000 0.002 0.000 1.239 13 I HN 0.365 nan 8.210 nan 0.000 0.439 14 K N 5.035 125.435 120.400 0.001 0.000 2.463 14 K HA 0.699 5.018 4.320 -0.002 0.000 0.255 14 K C -1.858 174.735 176.600 -0.012 0.000 0.942 14 K CA -0.683 55.601 56.287 -0.006 0.000 0.814 14 K CB 2.118 34.616 32.500 -0.003 0.000 1.122 14 K HN 0.838 nan 8.250 nan 0.000 0.425 15 I N 2.525 123.082 120.570 -0.023 0.000 2.644 15 I HA 0.341 4.510 4.170 -0.002 0.000 0.291 15 I C 0.328 176.415 176.117 -0.049 0.000 1.180 15 I CA 0.049 61.328 61.300 -0.036 0.000 1.040 15 I CB 1.848 39.822 38.000 -0.043 0.000 1.255 15 I HN 0.876 nan 8.210 nan 0.000 0.422 16 G N 4.541 113.307 108.800 -0.056 0.000 2.258 16 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.274 16 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.274 16 G C 1.063 175.937 174.900 -0.042 0.000 1.021 16 G CA 0.600 45.663 45.100 -0.062 0.000 0.798 16 G HN 2.160 nan 8.290 nan 0.000 0.507 17 G N -2.151 106.631 108.800 -0.030 0.000 2.162 17 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.260 17 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.260 17 G C 0.132 175.020 174.900 -0.020 0.000 0.976 17 G CA 1.105 46.192 45.100 -0.021 0.000 0.655 17 G HN 1.192 nan 8.290 nan 0.000 0.533 18 Q N -0.617 119.168 119.800 -0.024 0.000 2.342 18 Q HA 0.699 5.038 4.340 -0.002 0.000 0.267 18 Q C -0.010 175.980 176.000 -0.018 0.000 1.038 18 Q CA -0.844 54.946 55.803 -0.022 0.000 0.832 18 Q CB 2.060 30.781 28.738 -0.028 0.000 1.323 18 Q HN 0.294 nan 8.270 nan 0.000 0.448 19 L N 2.251 123.466 121.223 -0.013 0.000 2.312 19 L HA 0.519 4.858 4.340 -0.002 0.000 0.281 19 L C -0.246 176.618 176.870 -0.010 0.000 1.070 19 L CA -0.243 54.592 54.840 -0.009 0.000 0.805 19 L CB 0.800 42.856 42.059 -0.005 0.000 1.174 19 L HN 0.470 nan 8.230 nan 0.000 0.434 20 K N 1.903 122.298 120.400 -0.009 0.000 2.509 20 K HA 0.478 4.797 4.320 -0.002 0.000 0.266 20 K C -1.272 175.325 176.600 -0.005 0.000 0.987 20 K CA -1.024 55.258 56.287 -0.009 0.000 0.868 20 K CB 2.283 34.774 32.500 -0.014 0.000 1.421 20 K HN 0.318 nan 8.250 nan 0.000 0.444 21 E N 0.776 120.973 120.200 -0.005 0.000 2.216 21 E HA 0.602 4.951 4.350 -0.002 0.000 0.279 21 E C -1.068 175.530 176.600 -0.004 0.000 0.997 21 E CA -0.561 55.838 56.400 -0.002 0.000 0.817 21 E CB 1.937 31.637 29.700 -0.000 0.000 1.096 21 E HN 0.656 nan 8.360 nan 0.000 0.393 22 A N 2.965 125.784 122.820 -0.003 0.000 2.539 22 A HA 0.587 4.906 4.320 -0.002 0.000 0.296 22 A C -0.974 176.608 177.584 -0.004 0.000 1.073 22 A CA -0.730 51.305 52.037 -0.005 0.000 0.700 22 A CB 0.932 19.929 19.000 -0.006 0.000 1.296 22 A HN 0.508 nan 8.150 nan 0.000 0.405 23 L N 1.657 122.877 121.223 -0.006 0.000 2.331 23 L HA 0.302 4.641 4.340 -0.002 0.000 0.278 23 L C -0.399 176.465 176.870 -0.010 0.000 1.106 23 L CA -0.275 54.560 54.840 -0.008 0.000 0.824 23 L CB 0.811 42.864 42.059 -0.010 0.000 1.142 23 L HN 0.569 nan 8.230 nan 0.000 0.443 24 L N 3.801 125.016 121.223 -0.012 0.000 2.407 24 L HA 0.164 4.503 4.340 -0.002 0.000 0.282 24 L C -0.265 176.595 176.870 -0.017 0.000 1.110 24 L CA 0.101 54.931 54.840 -0.017 0.000 0.863 24 L CB 0.144 42.190 42.059 -0.022 0.000 1.207 24 L HN 0.542 nan 8.230 nan 0.000 0.454 25 D N 1.919 122.309 120.400 -0.015 0.000 2.446 25 D HA 0.097 4.736 4.640 -0.002 0.000 0.251 25 D C 1.246 177.538 176.300 -0.014 0.000 1.137 25 D CA -0.383 53.608 54.000 -0.016 0.000 0.890 25 D CB 1.450 42.241 40.800 -0.016 0.000 1.071 25 D HN 0.558 nan 8.370 nan 0.000 0.528 26 T N -0.199 114.347 114.554 -0.014 0.000 3.007 26 T HA -0.021 4.328 4.350 -0.002 0.000 0.270 26 T C 1.706 176.401 174.700 -0.009 0.000 1.107 26 T CA 0.823 62.918 62.100 -0.009 0.000 1.118 26 T CB 0.003 68.869 68.868 -0.004 0.000 0.889 26 T HN 0.300 nan 8.240 nan 0.000 0.506 27 G N 0.597 109.388 108.800 -0.015 0.000 2.920 27 G HA2 0.492 4.451 3.960 -0.002 0.000 0.208 27 G HA3 0.492 4.451 3.960 -0.002 0.000 0.208 27 G C 0.426 175.315 174.900 -0.018 0.000 1.159 27 G CA 0.047 45.136 45.100 -0.018 0.000 0.784 27 G HN 0.835 nan 8.290 nan 0.000 0.535 28 A N 0.353 123.164 122.820 -0.015 0.000 2.288 28 A HA 0.545 4.864 4.320 -0.002 0.000 0.320 28 A C 0.612 178.192 177.584 -0.007 0.000 1.217 28 A CA -0.498 51.530 52.037 -0.015 0.000 0.840 28 A CB 0.970 19.961 19.000 -0.014 0.000 1.179 28 A HN 0.024 nan 8.150 nan 0.000 0.504 29 D N 0.889 121.286 120.400 -0.004 0.000 2.144 29 D HA -0.039 4.600 4.640 -0.002 0.000 0.200 29 D C -0.110 176.195 176.300 0.009 0.000 0.978 29 D CA 1.607 55.609 54.000 0.004 0.000 0.833 29 D CB 0.252 41.057 40.800 0.008 0.000 0.961 29 D HN 0.602 nan 8.370 nan 0.000 0.470 30 D N -0.843 119.563 120.400 0.009 0.000 2.423 30 D HA 0.267 4.906 4.640 -0.002 0.000 0.235 30 D C -0.402 175.907 176.300 0.013 0.000 1.011 30 D CA -0.368 53.642 54.000 0.017 0.000 0.963 30 D CB 1.619 42.435 40.800 0.026 0.000 1.349 30 D HN -0.285 nan 8.370 nan 0.000 0.508 31 T N 0.515 115.080 114.554 0.019 0.000 2.806 31 T HA 0.467 4.816 4.350 -0.002 0.000 0.290 31 T C -0.124 174.588 174.700 0.020 0.000 0.966 31 T CA -0.434 61.675 62.100 0.015 0.000 1.060 31 T CB 0.781 69.660 68.868 0.017 0.000 0.927 31 T HN 0.037 nan 8.240 nan 0.000 0.485 32 V N 5.196 125.116 119.914 0.010 0.000 2.483 32 V HA 0.515 4.634 4.120 -0.002 0.000 0.297 32 V C -0.610 175.484 176.094 0.000 0.000 1.027 32 V CA -0.955 61.351 62.300 0.010 0.000 0.855 32 V CB 1.623 33.447 31.823 0.003 0.000 0.995 32 V HN 0.704 nan 8.190 nan 0.000 0.424 33 I N 2.555 123.123 120.570 -0.002 0.000 2.530 33 I HA 0.458 4.627 4.170 -0.002 0.000 0.297 33 I C 0.544 176.649 176.117 -0.020 0.000 1.011 33 I CA -0.788 60.503 61.300 -0.015 0.000 1.107 33 I CB 2.066 40.050 38.000 -0.027 0.000 1.285 33 I HN 0.710 nan 8.210 nan 0.000 0.436 34 E N 2.348 122.534 120.200 -0.023 0.000 2.437 34 E HA -0.070 4.279 4.350 -0.002 0.000 0.263 34 E C -0.063 176.517 176.600 -0.035 0.000 1.030 34 E CA -0.003 56.383 56.400 -0.025 0.000 0.934 34 E CB 0.506 30.192 29.700 -0.022 0.000 0.943 34 E HN 0.358 nan 8.360 nan 0.000 0.444 35 E N 3.133 123.312 120.200 -0.035 0.000 2.765 35 E HA -0.084 4.265 4.350 -0.002 0.000 0.256 35 E C -0.770 175.800 176.600 -0.050 0.000 0.935 35 E CA 0.944 57.317 56.400 -0.045 0.000 0.954 35 E CB 0.053 29.729 29.700 -0.040 0.000 0.908 35 E HN 0.415 nan 8.360 nan 0.000 0.500 36 M N 1.665 121.225 119.600 -0.067 0.000 2.534 36 M HA 0.335 4.814 4.480 -0.002 0.000 0.280 36 M C -0.760 175.487 176.300 -0.090 0.000 1.217 36 M CA -0.826 54.431 55.300 -0.073 0.000 0.893 36 M CB 1.887 34.438 32.600 -0.081 0.000 1.730 36 M HN 0.137 nan 8.290 nan 0.000 0.483 37 S N 2.404 118.061 115.700 -0.073 0.000 4.087 37 S HA 0.453 4.922 4.470 -0.002 0.000 0.213 37 S C -0.399 174.150 174.600 -0.084 0.000 1.415 37 S CA -0.580 57.584 58.200 -0.061 0.000 0.893 37 S CB -0.942 62.240 63.200 -0.030 0.000 1.529 37 S HN 0.568 nan 8.310 nan 0.000 0.457 38 L N 5.221 126.341 121.223 -0.172 0.000 2.416 38 L HA 0.342 4.681 4.340 -0.002 0.000 0.272 38 L C -1.557 175.262 176.870 -0.084 0.000 1.161 38 L CA -1.628 53.055 54.840 -0.262 0.000 0.845 38 L CB 0.242 41.873 42.059 -0.713 0.000 1.119 38 L HN 0.370 nan 8.230 nan 0.000 0.464 39 P HA 0.403 nan 4.420 nan 0.000 0.274 39 P C 0.042 177.470 177.300 0.214 0.000 1.237 39 P CA 0.076 63.234 63.100 0.096 0.000 0.793 39 P CB 1.205 32.938 31.700 0.055 0.000 0.977 40 G N 0.876 109.828 108.800 0.254 0.000 2.631 40 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.504 40 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.504 40 G C -0.969 174.142 174.900 0.352 0.000 1.306 40 G CA -0.916 44.340 45.100 0.261 0.000 0.897 40 G HN 0.692 nan 8.290 nan 0.000 0.520 41 R N -0.137 120.484 120.500 0.201 0.000 2.531 41 R HA 0.713 5.052 4.340 -0.002 0.000 0.273 41 R C 0.499 176.821 176.300 0.038 0.000 1.070 41 R CA 0.287 56.422 56.100 0.057 0.000 1.112 41 R CB 0.729 31.000 30.300 -0.049 0.000 1.049 41 R HN 0.861 nan 8.270 nan 0.000 0.508 42 W N -0.236 120.908 121.300 -0.260 0.000 3.025 42 W HA 0.568 5.227 4.660 -0.001 0.000 0.343 42 W C -1.636 174.736 176.519 -0.245 0.000 1.246 42 W CA -1.014 56.055 57.345 -0.461 0.000 1.178 42 W CB 1.069 29.951 29.460 -0.964 0.000 1.463 42 W HN 0.462 nan 8.180 nan 0.000 0.578 43 K N 2.154 122.581 120.400 0.045 0.000 2.427 43 K HA 0.506 4.825 4.320 -0.002 0.000 0.252 43 K C -2.666 174.076 176.600 0.238 0.000 0.931 43 K CA -1.666 54.607 56.287 -0.023 0.000 0.793 43 K CB 2.672 35.150 32.500 -0.036 0.000 1.211 43 K HN -0.053 nan 8.250 nan 0.000 0.426 44 P HA 0.125 nan 4.420 nan 0.000 0.271 44 P C -1.461 175.925 177.300 0.142 0.000 1.218 44 P CA -0.150 63.114 63.100 0.273 0.000 0.780 44 P CB 0.768 32.590 31.700 0.202 0.000 0.901 45 K N 1.934 122.412 120.400 0.130 0.000 2.536 45 K HA 0.607 4.926 4.320 -0.002 0.000 0.269 45 K C -1.315 175.348 176.600 0.106 0.000 0.965 45 K CA -0.721 55.626 56.287 0.100 0.000 0.860 45 K CB 1.600 34.156 32.500 0.094 0.000 1.423 45 K HN 0.368 nan 8.250 nan 0.000 0.438 46 M N 4.608 124.283 119.600 0.124 0.000 2.321 46 M HA 0.484 4.963 4.480 -0.002 0.000 0.315 46 M C -0.656 175.825 176.300 0.302 0.000 1.052 46 M CA -0.933 54.486 55.300 0.199 0.000 0.936 46 M CB 1.674 34.359 32.600 0.142 0.000 1.639 46 M HN 0.534 nan 8.290 nan 0.000 0.433 47 I N -0.584 120.154 120.570 0.280 0.000 2.608 47 I HA 1.002 5.171 4.170 -0.002 0.000 0.295 47 I C -0.420 175.568 176.117 -0.216 0.000 1.049 47 I CA -0.750 60.617 61.300 0.112 0.000 1.063 47 I CB 2.174 40.191 38.000 0.028 0.000 1.248 47 I HN 0.668 nan 8.210 nan 0.000 0.424 48 G N 2.502 110.877 108.800 -0.708 0.000 2.495 48 G HA2 0.784 4.743 3.960 -0.002 0.000 0.318 48 G HA3 0.784 4.743 3.960 -0.002 0.000 0.318 48 G C -0.677 173.859 174.900 -0.606 0.000 1.257 48 G CA -0.547 43.723 45.100 -1.384 0.000 0.962 48 G HN 1.119 nan 8.290 nan 0.000 0.483 49 G N -0.156 108.380 108.800 -0.440 0.000 2.846 49 G HA2 0.486 4.445 3.960 -0.002 0.000 0.299 49 G HA3 0.486 4.445 3.960 -0.002 0.000 0.299 49 G C -0.689 174.113 174.900 -0.164 0.000 1.242 49 G CA -0.987 43.975 45.100 -0.230 0.000 0.800 49 G HN 0.711 nan 8.290 nan 0.000 0.538 50 I N 1.691 122.201 120.570 -0.099 0.000 2.668 50 I HA 0.277 4.446 4.170 -0.002 0.000 0.285 50 I C 1.556 177.640 176.117 -0.054 0.000 1.168 50 I CA 2.064 63.327 61.300 -0.063 0.000 1.424 50 I CB 0.662 38.635 38.000 -0.044 0.000 1.377 50 I HN 1.161 nan 8.210 nan 0.000 0.560 51 G N 3.595 112.374 108.800 -0.034 0.000 2.217 51 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.246 51 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.246 51 G C 0.534 175.436 174.900 0.002 0.000 0.990 51 G CA -0.188 44.904 45.100 -0.014 0.000 0.627 51 G HN 1.558 nan 8.290 nan 0.000 0.522 52 G N -1.278 107.506 108.800 -0.026 0.000 2.337 52 G HA2 0.358 4.317 3.960 -0.002 0.000 0.197 52 G HA3 0.358 4.317 3.960 -0.002 0.000 0.197 52 G C -0.483 174.374 174.900 -0.072 0.000 1.238 52 G CA -0.137 44.987 45.100 0.040 0.000 1.119 52 G HN 1.106 nan 8.290 nan 0.000 0.514 53 F N 0.898 120.851 119.950 0.005 0.000 2.432 53 F HA 0.799 5.325 4.527 -0.002 0.000 0.329 53 F C 1.074 176.877 175.800 0.006 0.000 1.076 53 F CA -0.270 57.733 58.000 0.006 0.000 1.018 53 F CB 1.718 40.723 39.000 0.008 0.000 1.201 53 F HN 0.635 nan 8.300 nan 0.000 0.489 54 I N -0.980 119.686 120.570 0.161 0.000 2.785 54 I HA 0.588 4.757 4.170 -0.002 0.000 0.302 54 I C -1.309 174.879 176.117 0.119 0.000 1.069 54 I CA -1.159 60.205 61.300 0.105 0.000 1.045 54 I CB 2.189 40.216 38.000 0.044 0.000 1.236 54 I HN 0.407 nan 8.210 nan 0.000 0.429 55 K N 4.246 124.695 120.400 0.082 0.000 2.234 55 K HA 0.606 4.925 4.320 -0.002 0.000 0.282 55 K C -0.556 176.067 176.600 0.038 0.000 1.039 55 K CA -0.624 55.704 56.287 0.069 0.000 0.928 55 K CB 1.804 34.337 32.500 0.055 0.000 1.039 55 K HN 0.596 nan 8.250 nan 0.000 0.470 56 V N -0.281 119.658 119.914 0.042 0.000 3.102 56 V HA 0.559 4.678 4.120 -0.002 0.000 0.312 56 V C -0.810 175.282 176.094 -0.005 0.000 1.135 56 V CA -1.388 60.918 62.300 0.009 0.000 1.022 56 V CB 1.938 33.781 31.823 0.033 0.000 1.056 56 V HN 0.671 nan 8.190 nan 0.000 0.436 57 R N 1.657 122.108 120.500 -0.082 0.000 2.255 57 R HA 0.460 4.799 4.340 -0.002 0.000 0.326 57 R C -0.593 175.708 176.300 0.001 0.000 0.986 57 R CA -0.403 55.605 56.100 -0.155 0.000 0.847 57 R CB 1.678 31.579 30.300 -0.665 0.000 1.111 57 R HN 0.888 nan 8.270 nan 0.000 0.452 58 Q N 3.556 123.393 119.800 0.062 0.000 2.322 58 Q HA 0.179 4.518 4.340 -0.002 0.000 0.256 58 Q C -1.407 174.593 176.000 -0.001 0.000 0.960 58 Q CA -0.369 55.480 55.803 0.078 0.000 0.934 58 Q CB 0.642 29.430 28.738 0.084 0.000 1.200 58 Q HN 0.493 nan 8.270 nan 0.000 0.435 59 Y N 2.393 122.767 120.300 0.122 0.000 2.352 59 Y HA 0.318 4.867 4.550 -0.001 0.000 0.339 59 Y C -0.264 175.683 175.900 0.077 0.000 0.992 59 Y CA -0.816 57.355 58.100 0.117 0.000 1.100 59 Y CB 1.506 40.018 38.460 0.087 0.000 1.192 59 Y HN 0.593 nan 8.280 nan 0.000 0.458 60 D N 2.386 122.909 120.400 0.204 0.000 2.217 60 D HA 0.197 4.836 4.640 -0.002 0.000 0.248 60 D C -0.247 176.124 176.300 0.119 0.000 1.008 60 D CA -0.196 53.881 54.000 0.129 0.000 0.914 60 D CB 1.171 42.021 40.800 0.084 0.000 1.182 60 D HN 0.464 nan 8.370 nan 0.000 0.451 61 Q N 0.208 120.058 119.800 0.083 0.000 2.468 61 Q HA -0.163 4.176 4.340 -0.002 0.000 0.289 61 Q C -0.598 175.439 176.000 0.062 0.000 1.299 61 Q CA 0.583 56.424 55.803 0.063 0.000 0.838 61 Q CB -1.003 27.768 28.738 0.055 0.000 1.195 61 Q HN 0.427 nan 8.270 nan 0.000 0.456 62 I N 1.284 121.892 120.570 0.063 0.000 2.365 62 I HA 0.246 4.415 4.170 -0.002 0.000 0.291 62 I C 1.191 177.320 176.117 0.021 0.000 1.004 62 I CA -0.653 60.669 61.300 0.036 0.000 1.311 62 I CB 0.790 38.804 38.000 0.024 0.000 1.401 62 I HN 0.079 nan 8.210 nan 0.000 0.491 63 I N 7.255 127.831 120.570 0.010 0.000 2.496 63 I HA 0.289 4.458 4.170 -0.002 0.000 0.285 63 I C 0.079 176.197 176.117 0.001 0.000 1.080 63 I CA -0.075 61.230 61.300 0.008 0.000 1.404 63 I CB 1.203 39.207 38.000 0.006 0.000 1.403 63 I HN 0.483 nan 8.210 nan 0.000 0.539 64 I N 5.692 126.267 120.570 0.008 0.000 2.627 64 I HA 0.263 4.432 4.170 -0.002 0.000 0.288 64 I C -0.724 175.403 176.117 0.017 0.000 1.202 64 I CA -0.414 60.889 61.300 0.006 0.000 1.050 64 I CB 1.980 39.983 38.000 0.004 0.000 1.264 64 I HN 0.645 nan 8.210 nan 0.000 0.429 65 E N 7.702 127.912 120.200 0.017 0.000 2.197 65 E HA 0.540 4.889 4.350 -0.002 0.000 0.281 65 E C -1.374 175.250 176.600 0.039 0.000 0.995 65 E CA -0.629 55.789 56.400 0.031 0.000 0.808 65 E CB 1.305 31.018 29.700 0.021 0.000 1.093 65 E HN 0.592 nan 8.360 nan 0.000 0.394 66 I N 4.119 124.728 120.570 0.065 0.000 2.420 66 I HA 0.311 4.480 4.170 -0.002 0.000 0.282 66 I C 0.186 176.358 176.117 0.093 0.000 1.019 66 I CA -0.466 60.867 61.300 0.054 0.000 1.130 66 I CB 1.652 39.669 38.000 0.029 0.000 1.262 66 I HN 0.804 nan 8.210 nan 0.000 0.454 67 A N 4.747 127.611 122.820 0.075 0.000 2.745 67 A HA -0.100 4.219 4.320 -0.002 0.000 0.296 67 A C 1.487 179.182 177.584 0.185 0.000 1.500 67 A CA 1.045 53.142 52.037 0.101 0.000 0.766 67 A CB -1.824 17.221 19.000 0.076 0.000 1.030 67 A HN 1.830 nan 8.150 nan 0.000 0.489 68 G N -2.387 106.485 108.800 0.119 0.000 2.176 68 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.253 68 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.253 68 G C -0.066 174.824 174.900 -0.016 0.000 0.979 68 G CA 0.605 45.733 45.100 0.046 0.000 0.641 68 G HN 1.521 nan 8.290 nan 0.000 0.530 69 H N 1.041 120.112 119.070 0.001 0.000 2.519 69 H HA 0.346 4.901 4.556 -0.002 0.000 0.316 69 H C 0.268 175.597 175.328 0.001 0.000 1.065 69 H CA -0.473 55.576 56.048 0.002 0.000 1.264 69 H CB 1.018 30.781 29.762 0.002 0.000 1.413 69 H HN 0.216 nan 8.280 nan 0.000 0.465 70 K N 1.765 122.208 120.400 0.072 0.000 2.237 70 K HA 0.540 4.859 4.320 -0.002 0.000 0.270 70 K C -0.360 176.274 176.600 0.057 0.000 1.015 70 K CA -0.338 55.978 56.287 0.048 0.000 0.949 70 K CB 1.096 33.608 32.500 0.019 0.000 0.976 70 K HN 0.618 nan 8.250 nan 0.000 0.472 71 A N 2.635 125.480 122.820 0.042 0.000 2.594 71 A HA 0.767 5.086 4.320 -0.002 0.000 0.291 71 A C -1.615 175.985 177.584 0.027 0.000 1.105 71 A CA -0.767 51.291 52.037 0.036 0.000 0.694 71 A CB 1.352 20.373 19.000 0.035 0.000 1.291 71 A HN 0.747 nan 8.150 nan 0.000 0.410 72 I N 0.241 120.827 120.570 0.027 0.000 2.649 72 I HA 0.675 4.844 4.170 -0.002 0.000 0.289 72 I C -0.141 175.994 176.117 0.030 0.000 1.222 72 I CA 0.504 61.820 61.300 0.027 0.000 1.046 72 I CB 1.809 39.824 38.000 0.025 0.000 1.272 72 I HN 1.445 nan 8.210 nan 0.000 0.425 73 G N 3.806 112.627 108.800 0.036 0.000 2.364 73 G HA2 0.242 4.201 3.960 -0.002 0.000 0.286 73 G HA3 0.242 4.201 3.960 -0.002 0.000 0.286 73 G C -1.290 173.643 174.900 0.056 0.000 1.241 73 G CA -0.510 44.615 45.100 0.041 0.000 0.887 73 G HN 0.444 nan 8.290 nan 0.000 0.484 74 T N 0.336 114.925 114.554 0.058 0.000 2.884 74 T HA 0.528 4.877 4.350 -0.002 0.000 0.298 74 T C -0.246 174.502 174.700 0.079 0.000 0.998 74 T CA 0.070 62.218 62.100 0.079 0.000 1.124 74 T CB 1.283 70.192 68.868 0.069 0.000 0.931 74 T HN 0.645 nan 8.240 nan 0.000 0.531 75 V N 4.790 124.772 119.914 0.113 0.000 2.638 75 V HA 0.430 4.549 4.120 -0.002 0.000 0.306 75 V C -0.342 175.844 176.094 0.153 0.000 1.052 75 V CA -0.918 61.441 62.300 0.099 0.000 0.885 75 V CB 1.792 33.649 31.823 0.057 0.000 0.999 75 V HN 0.712 nan 8.190 nan 0.000 0.424 76 L N 4.900 126.187 121.223 0.107 0.000 2.295 76 L HA 0.705 5.044 4.340 -0.002 0.000 0.285 76 L C -0.670 176.252 176.870 0.086 0.000 1.035 76 L CA -0.740 54.166 54.840 0.109 0.000 0.806 76 L CB 1.742 43.843 42.059 0.069 0.000 1.214 76 L HN 0.341 nan 8.230 nan 0.000 0.426 77 V N 2.142 122.115 119.914 0.100 0.000 2.540 77 V HA 0.949 5.068 4.120 -0.002 0.000 0.302 77 V C 0.343 176.433 176.094 -0.007 0.000 1.035 77 V CA -0.233 62.091 62.300 0.040 0.000 0.873 77 V CB 1.427 33.281 31.823 0.051 0.000 0.992 77 V HN 1.022 nan 8.190 nan 0.000 0.428 78 G N 4.882 113.669 108.800 -0.021 0.000 2.341 78 G HA2 0.410 4.369 3.960 -0.002 0.000 0.299 78 G HA3 0.410 4.369 3.960 -0.002 0.000 0.299 78 G C -3.118 171.768 174.900 -0.022 0.000 1.274 78 G CA -0.430 44.652 45.100 -0.031 0.000 0.853 78 G HN 0.397 nan 8.290 nan 0.000 0.493 79 P HA 0.198 nan 4.420 nan 0.000 0.218 79 P C 0.254 177.549 177.300 -0.009 0.000 1.793 79 P CA 0.262 63.355 63.100 -0.012 0.000 0.941 79 P CB -0.096 31.599 31.700 -0.008 0.000 1.919 80 T N 2.046 116.594 114.554 -0.011 0.000 2.907 80 T HA 0.239 4.588 4.350 -0.002 0.000 0.298 80 T C -1.154 173.538 174.700 -0.012 0.000 1.017 80 T CA -1.712 60.381 62.100 -0.012 0.000 1.118 80 T CB 0.532 69.393 68.868 -0.012 0.000 0.948 80 T HN 0.090 nan 8.240 nan 0.000 0.531 81 P HA 0.296 nan 4.420 nan 0.000 0.245 81 P C -0.405 176.888 177.300 -0.012 0.000 1.212 81 P CA 0.033 63.126 63.100 -0.011 0.000 0.774 81 P CB 0.188 31.881 31.700 -0.011 0.000 0.999 82 A N -0.033 122.779 122.820 -0.013 0.000 2.520 82 A HA 0.497 4.816 4.320 -0.002 0.000 0.298 82 A C -0.790 176.787 177.584 -0.012 0.000 1.051 82 A CA -0.715 51.315 52.037 -0.012 0.000 0.690 82 A CB 0.865 19.858 19.000 -0.012 0.000 1.281 82 A HN -0.154 nan 8.150 nan 0.000 0.402 83 N N 1.075 119.768 118.700 -0.011 0.000 2.442 83 N HA 0.413 5.152 4.740 -0.002 0.000 0.265 83 N C -1.013 174.491 175.510 -0.010 0.000 1.138 83 N CA 0.450 53.493 53.050 -0.011 0.000 0.956 83 N CB 0.843 39.323 38.487 -0.011 0.000 1.067 83 N HN 0.545 nan 8.380 nan 0.000 0.474 84 I N 3.535 124.100 120.570 -0.009 0.000 2.439 84 I HA 0.255 4.424 4.170 -0.002 0.000 0.285 84 I C -0.374 175.740 176.117 -0.006 0.000 1.021 84 I CA -0.651 60.643 61.300 -0.009 0.000 1.091 84 I CB 1.560 39.553 38.000 -0.011 0.000 1.242 84 I HN 0.174 nan 8.210 nan 0.000 0.439 85 I N 5.801 126.367 120.570 -0.007 0.000 2.301 85 I HA 0.342 4.511 4.170 -0.002 0.000 0.292 85 I C 0.945 177.058 176.117 -0.006 0.000 1.046 85 I CA 0.105 61.402 61.300 -0.005 0.000 1.282 85 I CB 0.402 38.398 38.000 -0.007 0.000 1.409 85 I HN 0.580 nan 8.210 nan 0.000 0.484 86 G N 5.829 114.628 108.800 -0.002 0.000 2.557 86 G HA2 0.385 4.344 3.960 -0.002 0.000 0.302 86 G HA3 0.385 4.344 3.960 -0.002 0.000 0.302 86 G C 0.878 175.778 174.900 -0.000 0.000 1.311 86 G CA -0.552 44.547 45.100 -0.002 0.000 1.030 86 G HN 0.560 nan 8.290 nan 0.000 0.509 87 R N 0.118 120.618 120.500 0.000 0.000 2.152 87 R HA -0.127 4.212 4.340 -0.002 0.000 0.232 87 R C 2.369 178.671 176.300 0.004 0.000 1.117 87 R CA 1.358 57.459 56.100 0.001 0.000 0.981 87 R CB -0.157 30.144 30.300 0.002 0.000 0.870 87 R HN 0.706 nan 8.270 nan 0.000 0.451 88 N N 1.268 119.973 118.700 0.009 0.000 2.205 88 N HA -0.193 4.546 4.740 -0.002 0.000 0.186 88 N C 1.468 176.986 175.510 0.013 0.000 1.015 88 N CA 1.457 54.515 53.050 0.013 0.000 0.862 88 N CB -0.191 38.308 38.487 0.020 0.000 0.986 88 N HN 0.309 nan 8.380 nan 0.000 0.429 89 L N -0.347 120.881 121.223 0.010 0.000 2.537 89 L HA 0.238 4.577 4.340 -0.002 0.000 0.224 89 L C 2.365 179.235 176.870 -0.001 0.000 1.065 89 L CA -0.059 54.787 54.840 0.009 0.000 0.860 89 L CB -0.092 41.973 42.059 0.011 0.000 1.086 89 L HN -0.029 nan 8.230 nan 0.000 0.482 90 L N 0.363 121.582 121.223 -0.007 0.000 2.079 90 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 90 L C 2.828 179.687 176.870 -0.018 0.000 1.081 90 L CA 2.044 56.872 54.840 -0.019 0.000 0.752 90 L CB -0.974 41.074 42.059 -0.018 0.000 0.896 90 L HN 0.449 nan 8.230 nan 0.000 0.433 91 T N -3.390 111.159 114.554 -0.007 0.000 2.788 91 T HA -0.234 4.115 4.350 -0.002 0.000 0.268 91 T C 1.742 176.442 174.700 0.000 0.000 1.044 91 T CA 1.051 63.149 62.100 -0.004 0.000 1.139 91 T CB -0.304 68.565 68.868 0.001 0.000 0.867 91 T HN 0.398 nan 8.240 nan 0.000 0.454 92 Q N 0.909 120.713 119.800 0.006 0.000 2.230 92 Q HA 0.131 4.470 4.340 -0.002 0.000 0.202 92 Q C 2.263 178.278 176.000 0.025 0.000 0.963 92 Q CA 1.191 57.005 55.803 0.018 0.000 0.866 92 Q CB -0.374 28.378 28.738 0.023 0.000 0.931 92 Q HN 0.853 nan 8.270 nan 0.000 0.452 93 I N -4.289 116.281 120.570 0.001 0.000 3.928 93 I HA 0.402 4.571 4.170 -0.002 0.000 0.335 93 I C 0.713 176.794 176.117 -0.060 0.000 1.325 93 I CA 0.362 61.649 61.300 -0.020 0.000 1.107 93 I CB 0.150 38.087 38.000 -0.105 0.000 1.014 93 I HN 0.116 nan 8.210 nan 0.000 0.400 94 G N 1.859 110.642 108.800 -0.029 0.000 2.160 94 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.244 94 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.244 94 G C 0.293 175.166 174.900 -0.045 0.000 1.022 94 G CA 0.054 45.139 45.100 -0.025 0.000 0.741 94 G HN 0.943 nan 8.290 nan 0.000 0.508 95 A N 0.026 122.813 122.820 -0.054 0.000 2.354 95 A HA 0.883 5.202 4.320 -0.002 0.000 0.269 95 A C 0.741 178.307 177.584 -0.031 0.000 1.109 95 A CA 0.925 52.930 52.037 -0.053 0.000 0.800 95 A CB 0.690 19.655 19.000 -0.058 0.000 1.045 95 A HN 1.828 nan 8.150 nan 0.000 0.489 96 T N -0.318 114.221 114.554 -0.026 0.000 2.906 96 T HA 0.596 4.945 4.350 -0.002 0.000 0.295 96 T C -0.786 173.912 174.700 -0.003 0.000 1.075 96 T CA -0.690 61.401 62.100 -0.015 0.000 1.005 96 T CB 1.143 69.999 68.868 -0.021 0.000 1.136 96 T HN 0.736 nan 8.240 nan 0.000 0.498 97 L N 1.932 123.164 121.223 0.016 0.000 2.295 97 L HA 0.713 5.052 4.340 -0.002 0.000 0.285 97 L C -1.180 175.728 176.870 0.063 0.000 1.035 97 L CA -0.256 54.618 54.840 0.056 0.000 0.806 97 L CB 0.908 43.018 42.059 0.086 0.000 1.214 97 L HN 0.828 nan 8.230 nan 0.000 0.426 98 N N 4.885 123.638 118.700 0.088 0.000 2.295 98 N HA 0.767 5.505 4.740 -0.002 0.000 0.293 98 N C -1.357 174.246 175.510 0.155 0.000 1.040 98 N CA -0.357 52.708 53.050 0.024 0.000 0.840 98 N CB 1.614 40.097 38.487 -0.007 0.000 1.468 98 N HN 0.489 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.927 119.950 -0.039 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574