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 3lzs_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTVKIGGQLK EALLDTGADD TVLEDINLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGKK AIGTVLVGPT PVNIIGRNML TQIGCTLNF 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 0.000 177.312 177.300 0.019 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 Q N 1.651 121.466 119.800 0.024 0.000 2.230 2 Q HA 0.739 5.065 4.340 -0.023 0.000 0.253 2 Q C -1.049 174.973 176.000 0.036 0.000 0.919 2 Q CA -0.706 55.114 55.803 0.029 0.000 0.908 2 Q CB 1.032 29.789 28.738 0.032 0.000 1.245 2 Q HN 0.468 nan 8.270 nan 0.000 0.437 3 I N 3.456 124.048 120.570 0.037 0.000 2.468 3 I HA 0.250 4.406 4.170 -0.023 0.000 0.285 3 I C 0.158 176.301 176.117 0.044 0.000 1.039 3 I CA -0.813 60.512 61.300 0.042 0.000 1.074 3 I CB 1.957 39.974 38.000 0.029 0.000 1.228 3 I HN 0.734 nan 8.210 nan 0.000 0.436 4 T N 3.232 117.832 114.554 0.077 0.000 2.788 4 T HA 0.534 4.870 4.350 -0.023 0.000 0.280 4 T C 0.343 175.046 174.700 0.005 0.000 0.984 4 T CA -0.520 61.620 62.100 0.068 0.000 0.972 4 T CB 1.462 70.473 68.868 0.239 0.000 1.039 4 T HN 0.497 nan 8.240 nan 0.000 0.530 5 L N -0.330 120.789 121.223 -0.174 0.000 3.202 5 L HA 0.341 4.667 4.340 -0.023 0.000 0.278 5 L C 0.794 177.512 176.870 -0.253 0.000 1.268 5 L CA -0.560 54.164 54.840 -0.193 0.000 1.034 5 L CB -0.082 41.842 42.059 -0.225 0.000 1.407 5 L HN 0.758 nan 8.230 nan 0.000 0.581 6 W N 1.271 122.572 121.300 0.000 0.000 2.425 6 W HA -0.032 4.614 4.660 -0.023 0.000 0.277 6 W C 1.507 178.025 176.519 -0.002 0.000 1.231 6 W CA 0.613 57.957 57.345 -0.002 0.000 1.248 6 W CB -0.035 29.425 29.460 -0.000 0.000 1.117 6 W HN 0.069 nan 8.180 nan 0.000 0.568 7 K N 0.755 121.262 120.400 0.178 0.000 2.350 7 K HA 0.607 4.913 4.320 -0.023 0.000 0.241 7 K C -0.365 176.263 176.600 0.047 0.000 0.994 7 K CA -1.209 55.138 56.287 0.100 0.000 0.839 7 K CB 0.369 32.926 32.500 0.095 0.000 1.244 7 K HN -0.073 nan 8.250 nan 0.000 0.443 8 R N 2.047 122.565 120.500 0.030 0.000 2.538 8 R HA 0.086 4.412 4.340 -0.023 0.000 0.282 8 R C -1.806 174.502 176.300 0.014 0.000 1.009 8 R CA -0.831 55.276 56.100 0.012 0.000 1.063 8 R CB 0.479 30.784 30.300 0.009 0.000 0.945 8 R HN 0.511 nan 8.270 nan 0.000 0.414 9 P HA 0.037 nan 4.420 nan 0.000 0.237 9 P C -0.800 176.505 177.300 0.007 0.000 1.788 9 P CA 0.188 63.293 63.100 0.008 0.000 1.061 9 P CB 0.127 31.828 31.700 0.000 0.000 1.967 10 L N 2.751 123.980 121.223 0.010 0.000 2.305 10 L HA 0.381 4.707 4.340 -0.023 0.000 0.281 10 L C 0.889 177.764 176.870 0.008 0.000 1.085 10 L CA -0.703 54.142 54.840 0.007 0.000 0.813 10 L CB 1.394 43.458 42.059 0.008 0.000 1.157 10 L HN 0.108 nan 8.230 nan 0.000 0.436 11 V N -0.476 119.441 119.914 0.005 0.000 3.074 11 V HA 0.586 4.692 4.120 -0.023 0.000 0.314 11 V C -0.002 176.093 176.094 0.002 0.000 1.117 11 V CA -0.698 61.605 62.300 0.005 0.000 1.014 11 V CB 1.804 33.630 31.823 0.005 0.000 1.057 11 V HN 0.627 nan 8.190 nan 0.000 0.438 12 T N 2.145 116.700 114.554 0.001 0.000 2.856 12 T HA 0.545 4.881 4.350 -0.023 0.000 0.292 12 T C -0.412 174.286 174.700 -0.003 0.000 0.980 12 T CA -0.009 62.090 62.100 -0.001 0.000 1.091 12 T CB 1.258 70.126 68.868 -0.001 0.000 0.936 12 T HN 1.027 nan 8.240 nan 0.000 0.503 13 V N 3.802 123.712 119.914 -0.006 0.000 2.604 13 V HA 0.640 4.746 4.120 -0.023 0.000 0.305 13 V C -0.724 175.364 176.094 -0.010 0.000 1.043 13 V CA -0.959 61.336 62.300 -0.007 0.000 0.888 13 V CB 1.803 33.621 31.823 -0.009 0.000 0.995 13 V HN 0.823 nan 8.190 nan 0.000 0.429 14 K N 6.649 127.043 120.400 -0.010 0.000 2.265 14 K HA 0.652 4.958 4.320 -0.023 0.000 0.267 14 K C -1.340 175.251 176.600 -0.016 0.000 0.994 14 K CA -0.608 55.672 56.287 -0.013 0.000 0.860 14 K CB 1.431 33.925 32.500 -0.009 0.000 1.099 14 K HN 0.776 nan 8.250 nan 0.000 0.448 15 I N 3.089 123.645 120.570 -0.024 0.000 2.548 15 I HA 0.311 4.467 4.170 -0.023 0.000 0.287 15 I C 0.160 176.253 176.117 -0.040 0.000 1.103 15 I CA 0.043 61.324 61.300 -0.032 0.000 1.049 15 I CB 1.513 39.490 38.000 -0.039 0.000 1.232 15 I HN 0.898 nan 8.210 nan 0.000 0.429 16 G N 4.802 113.580 108.800 -0.037 0.000 2.305 16 G HA2 -0.143 3.803 3.960 -0.023 0.000 0.287 16 G HA3 -0.143 3.803 3.960 -0.023 0.000 0.287 16 G C 1.040 175.923 174.900 -0.029 0.000 1.036 16 G CA 0.473 45.550 45.100 -0.038 0.000 0.887 16 G HN 2.071 nan 8.290 nan 0.000 0.505 17 G N -2.044 106.743 108.800 -0.021 0.000 2.189 17 G HA2 -0.277 3.669 3.960 -0.023 0.000 0.267 17 G HA3 -0.277 3.669 3.960 -0.023 0.000 0.267 17 G C 0.340 175.229 174.900 -0.018 0.000 0.975 17 G CA 1.328 46.419 45.100 -0.017 0.000 0.644 17 G HN 1.189 nan 8.290 nan 0.000 0.537 18 Q N -0.628 119.158 119.800 -0.024 0.000 2.226 18 Q HA 0.745 5.071 4.340 -0.023 0.000 0.256 18 Q C 0.033 176.020 176.000 -0.021 0.000 0.962 18 Q CA -0.701 55.088 55.803 -0.024 0.000 0.887 18 Q CB 1.719 30.438 28.738 -0.032 0.000 1.282 18 Q HN 0.334 nan 8.270 nan 0.000 0.449 19 L N 2.164 123.376 121.223 -0.018 0.000 2.296 19 L HA 0.559 4.885 4.340 -0.023 0.000 0.286 19 L C -0.246 176.615 176.870 -0.016 0.000 1.023 19 L CA -0.725 54.106 54.840 -0.015 0.000 0.812 19 L CB 0.745 42.797 42.059 -0.011 0.000 1.223 19 L HN 0.380 nan 8.230 nan 0.000 0.421 20 K N 2.094 122.484 120.400 -0.016 0.000 2.444 20 K HA 0.549 4.855 4.320 -0.023 0.000 0.252 20 K C -1.164 175.429 176.600 -0.011 0.000 0.993 20 K CA -0.937 55.341 56.287 -0.016 0.000 0.847 20 K CB 2.689 35.176 32.500 -0.021 0.000 1.340 20 K HN 0.365 nan 8.250 nan 0.000 0.446 21 E N 0.153 120.347 120.200 -0.010 0.000 2.191 21 E HA 0.645 4.981 4.350 -0.023 0.000 0.274 21 E C -1.504 175.091 176.600 -0.007 0.000 0.948 21 E CA -0.501 55.895 56.400 -0.006 0.000 0.802 21 E CB 1.641 31.339 29.700 -0.005 0.000 1.137 21 E HN 0.647 nan 8.360 nan 0.000 0.397 22 A N 3.102 125.919 122.820 -0.005 0.000 2.572 22 A HA 0.580 4.886 4.320 -0.023 0.000 0.295 22 A C -1.843 175.739 177.584 -0.002 0.000 1.072 22 A CA -0.757 51.277 52.037 -0.005 0.000 0.691 22 A CB 1.081 20.078 19.000 -0.006 0.000 1.291 22 A HN 0.547 nan 8.150 nan 0.000 0.404 23 L N 1.466 122.688 121.223 -0.002 0.000 2.276 23 L HA 0.492 4.818 4.340 -0.023 0.000 0.286 23 L C -0.492 176.377 176.870 -0.001 0.000 1.061 23 L CA -0.205 54.634 54.840 -0.002 0.000 0.807 23 L CB 0.635 42.691 42.059 -0.004 0.000 1.177 23 L HN 0.594 nan 8.230 nan 0.000 0.429 24 L N 5.020 126.244 121.223 0.000 0.000 2.433 24 L HA 0.219 4.545 4.340 -0.023 0.000 0.275 24 L C -0.391 176.478 176.870 -0.002 0.000 1.128 24 L CA 0.120 54.961 54.840 0.001 0.000 0.875 24 L CB 0.196 42.257 42.059 0.003 0.000 1.171 24 L HN 0.585 nan 8.230 nan 0.000 0.463 25 D N 1.877 122.277 120.400 -0.001 0.000 2.389 25 D HA 0.102 4.729 4.640 -0.023 0.000 0.256 25 D C 1.102 177.402 176.300 -0.000 0.000 1.239 25 D CA -0.376 53.622 54.000 -0.003 0.000 0.925 25 D CB 1.406 42.205 40.800 -0.002 0.000 1.145 25 D HN 0.574 nan 8.370 nan 0.000 0.542 26 T N -0.324 114.229 114.554 -0.002 0.000 2.962 26 T HA 0.010 4.346 4.350 -0.023 0.000 0.270 26 T C 1.764 176.465 174.700 0.002 0.000 1.088 26 T CA 0.824 62.926 62.100 0.003 0.000 1.127 26 T CB 0.008 68.879 68.868 0.005 0.000 0.883 26 T HN 0.292 nan 8.240 nan 0.000 0.493 27 G N 0.793 109.591 108.800 -0.003 0.000 2.920 27 G HA2 0.467 4.413 3.960 -0.023 0.000 0.208 27 G HA3 0.467 4.413 3.960 -0.023 0.000 0.208 27 G C 0.443 175.344 174.900 0.002 0.000 1.159 27 G CA 0.058 45.157 45.100 -0.003 0.000 0.784 27 G HN 0.838 nan 8.290 nan 0.000 0.535 28 A N 0.368 123.191 122.820 0.004 0.000 2.288 28 A HA 0.540 4.846 4.320 -0.023 0.000 0.320 28 A C 0.637 178.227 177.584 0.010 0.000 1.217 28 A CA -0.499 51.543 52.037 0.008 0.000 0.840 28 A CB 0.924 19.928 19.000 0.008 0.000 1.179 28 A HN 0.037 nan 8.150 nan 0.000 0.504 29 D N 0.889 121.296 120.400 0.013 0.000 2.144 29 D HA -0.037 4.589 4.640 -0.023 0.000 0.200 29 D C 0.008 176.318 176.300 0.016 0.000 0.978 29 D CA 1.598 55.606 54.000 0.014 0.000 0.833 29 D CB 0.238 41.047 40.800 0.015 0.000 0.961 29 D HN 0.632 nan 8.370 nan 0.000 0.470 30 D N -0.829 119.582 120.400 0.018 0.000 2.493 30 D HA 0.269 4.895 4.640 -0.023 0.000 0.239 30 D C -0.447 175.865 176.300 0.020 0.000 1.049 30 D CA -0.385 53.628 54.000 0.022 0.000 1.008 30 D CB 1.605 42.421 40.800 0.027 0.000 1.398 30 D HN -0.281 nan 8.370 nan 0.000 0.513 31 T N 0.592 115.160 114.554 0.023 0.000 2.767 31 T HA 0.480 4.816 4.350 -0.023 0.000 0.284 31 T C -0.252 174.460 174.700 0.020 0.000 0.973 31 T CA -0.461 61.650 62.100 0.019 0.000 0.996 31 T CB 0.818 69.697 68.868 0.018 0.000 0.927 31 T HN 0.065 nan 8.240 nan 0.000 0.456 32 V N 5.418 125.339 119.914 0.012 0.000 2.525 32 V HA 0.520 4.626 4.120 -0.023 0.000 0.299 32 V C -0.665 175.428 176.094 -0.002 0.000 1.034 32 V CA -0.946 61.360 62.300 0.010 0.000 0.863 32 V CB 1.722 33.551 31.823 0.010 0.000 0.999 32 V HN 0.664 nan 8.190 nan 0.000 0.423 33 L N 2.781 123.999 121.223 -0.009 0.000 2.341 33 L HA 0.636 4.962 4.340 -0.023 0.000 0.267 33 L C 0.912 177.765 176.870 -0.029 0.000 1.009 33 L CA -0.216 54.611 54.840 -0.022 0.000 0.819 33 L CB 2.535 44.574 42.059 -0.033 0.000 1.323 33 L HN 0.723 nan 8.230 nan 0.000 0.425 34 E N 0.974 121.155 120.200 -0.031 0.000 2.256 34 E HA -0.040 4.296 4.350 -0.023 0.000 0.198 34 E C -0.096 176.479 176.600 -0.041 0.000 0.908 34 E CA 0.374 56.752 56.400 -0.035 0.000 0.915 34 E CB 0.700 30.382 29.700 -0.030 0.000 0.890 34 E HN 0.764 nan 8.360 nan 0.000 0.484 35 D N 1.149 121.526 120.400 -0.039 0.000 3.072 35 D HA 0.208 4.834 4.640 -0.023 0.000 0.250 35 D C 0.296 176.569 176.300 -0.047 0.000 1.304 35 D CA -0.088 53.890 54.000 -0.038 0.000 0.861 35 D CB -0.179 40.604 40.800 -0.029 0.000 1.062 35 D HN 0.108 nan 8.370 nan 0.000 0.481 36 I N -0.851 119.682 120.570 -0.062 0.000 2.827 36 I HA 0.448 4.604 4.170 -0.023 0.000 0.298 36 I C -1.340 174.713 176.117 -0.106 0.000 1.235 36 I CA -0.510 60.741 61.300 -0.081 0.000 1.021 36 I CB 2.086 40.032 38.000 -0.091 0.000 1.259 36 I HN 0.105 nan 8.210 nan 0.000 0.427 37 N N 7.459 126.093 118.700 -0.110 0.000 2.569 37 N HA 0.663 5.389 4.740 -0.023 0.000 0.254 37 N C -1.419 173.992 175.510 -0.165 0.000 1.004 37 N CA -0.471 52.508 53.050 -0.117 0.000 0.904 37 N CB 1.232 39.684 38.487 -0.059 0.000 1.165 37 N HN 0.468 nan 8.380 nan 0.000 0.513 38 L N 1.782 122.814 121.223 -0.319 0.000 2.343 38 L HA 0.686 5.012 4.340 -0.023 0.000 0.275 38 L C -1.663 175.075 176.870 -0.219 0.000 1.056 38 L CA -1.663 52.935 54.840 -0.403 0.000 0.804 38 L CB 1.917 43.467 42.059 -0.849 0.000 1.203 38 L HN 0.488 nan 8.230 nan 0.000 0.440 39 P HA 0.521 nan 4.420 nan 0.000 0.280 39 P C -0.070 177.375 177.300 0.240 0.000 1.272 39 P CA 0.003 63.160 63.100 0.094 0.000 0.819 39 P CB 1.459 33.191 31.700 0.053 0.000 1.122 40 G N -1.489 107.463 108.800 0.252 0.000 2.660 40 G HA2 0.226 4.172 3.960 -0.023 0.000 0.215 40 G HA3 0.226 4.172 3.960 -0.023 0.000 0.215 40 G C -0.194 174.890 174.900 0.307 0.000 1.345 40 G CA -0.146 45.096 45.100 0.237 0.000 0.877 40 G HN 0.746 nan 8.290 nan 0.000 0.549 41 K N -0.251 120.237 120.400 0.146 0.000 2.219 41 K HA 0.693 4.999 4.320 -0.023 0.000 0.258 41 K C 0.447 177.038 176.600 -0.015 0.000 1.008 41 K CA 0.956 57.221 56.287 -0.035 0.000 0.928 41 K CB 0.471 32.916 32.500 -0.090 0.000 0.983 41 K HN 2.017 nan 8.250 nan 0.000 0.484 42 W N -2.943 118.205 121.300 -0.253 0.000 3.066 42 W HA 0.656 5.302 4.660 -0.023 0.000 0.330 42 W C -0.617 175.749 176.519 -0.255 0.000 1.253 42 W CA -0.669 56.403 57.345 -0.455 0.000 1.187 42 W CB 0.350 29.178 29.460 -1.052 0.000 1.434 42 W HN 0.878 nan 8.180 nan 0.000 0.572 43 K N 1.563 122.030 120.400 0.112 0.000 2.259 43 K HA 0.772 5.078 4.320 -0.023 0.000 0.252 43 K C -3.018 173.754 176.600 0.287 0.000 0.936 43 K CA -1.603 54.725 56.287 0.068 0.000 0.810 43 K CB 0.992 33.498 32.500 0.011 0.000 1.143 43 K HN 0.269 nan 8.250 nan 0.000 0.427 44 P HA 0.403 nan 4.420 nan 0.000 0.275 44 P C -0.896 176.481 177.300 0.130 0.000 1.228 44 P CA -0.327 62.931 63.100 0.264 0.000 0.786 44 P CB 0.754 32.582 31.700 0.213 0.000 0.927 45 K N 1.567 122.030 120.400 0.105 0.000 2.587 45 K HA 0.515 4.821 4.320 -0.023 0.000 0.276 45 K C -1.500 175.141 176.600 0.069 0.000 0.956 45 K CA -0.639 55.688 56.287 0.066 0.000 0.857 45 K CB 1.407 33.942 32.500 0.058 0.000 1.431 45 K HN 0.376 nan 8.250 nan 0.000 0.420 46 M N 4.892 124.524 119.600 0.053 0.000 2.465 46 M HA 0.511 4.977 4.480 -0.023 0.000 0.316 46 M C -0.306 176.038 176.300 0.073 0.000 1.121 46 M CA -1.060 54.292 55.300 0.087 0.000 0.934 46 M CB 1.588 34.212 32.600 0.039 0.000 1.692 46 M HN 0.575 nan 8.290 nan 0.000 0.444 47 I N -0.915 119.722 120.570 0.112 0.000 2.608 47 I HA 0.968 5.124 4.170 -0.023 0.000 0.295 47 I C -0.392 175.803 176.117 0.129 0.000 1.049 47 I CA -0.747 60.606 61.300 0.088 0.000 1.063 47 I CB 2.253 40.291 38.000 0.062 0.000 1.248 47 I HN 0.701 nan 8.210 nan 0.000 0.424 48 G N 2.451 111.312 108.800 0.101 0.000 2.400 48 G HA2 0.747 4.693 3.960 -0.023 0.000 0.333 48 G HA3 0.747 4.693 3.960 -0.023 0.000 0.333 48 G C -0.528 174.413 174.900 0.069 0.000 1.143 48 G CA -0.472 44.698 45.100 0.116 0.000 0.914 48 G HN 1.097 nan 8.290 nan 0.000 0.480 49 G N -0.455 108.381 108.800 0.059 0.000 3.085 49 G HA2 0.490 4.436 3.960 -0.023 0.000 0.264 49 G HA3 0.490 4.436 3.960 -0.023 0.000 0.264 49 G C -0.700 174.216 174.900 0.027 0.000 1.206 49 G CA -0.940 44.180 45.100 0.033 0.000 0.809 49 G HN 0.665 nan 8.290 nan 0.000 0.592 50 I N 1.631 122.209 120.570 0.013 0.000 2.517 50 I HA 0.325 4.481 4.170 -0.023 0.000 0.285 50 I C 1.404 177.523 176.117 0.003 0.000 1.106 50 I CA 1.884 63.189 61.300 0.007 0.000 1.402 50 I CB 0.774 38.774 38.000 0.000 0.000 1.399 50 I HN 1.045 nan 8.210 nan 0.000 0.535 51 G N 3.686 112.489 108.800 0.005 0.000 2.218 51 G HA2 -0.048 3.898 3.960 -0.023 0.000 0.216 51 G HA3 -0.048 3.898 3.960 -0.023 0.000 0.216 51 G C 0.513 175.411 174.900 -0.004 0.000 0.994 51 G CA -0.265 44.831 45.100 -0.007 0.000 0.637 51 G HN 1.430 nan 8.290 nan 0.000 0.505 52 G N -0.668 108.151 108.800 0.031 0.000 2.443 52 G HA2 0.453 4.399 3.960 -0.023 0.000 0.209 52 G HA3 0.453 4.399 3.960 -0.023 0.000 0.209 52 G C -0.113 174.857 174.900 0.117 0.000 1.176 52 G CA 0.220 45.374 45.100 0.089 0.000 1.074 52 G HN 1.923 nan 8.290 nan 0.000 0.577 53 F N 0.591 120.541 119.950 -0.001 0.000 2.556 53 F HA 0.901 5.428 4.527 0.000 0.000 0.327 53 F C 0.028 175.827 175.800 -0.001 0.000 1.059 53 F CA -1.185 56.815 58.000 -0.000 0.000 0.953 53 F CB 1.491 40.492 39.000 0.002 0.000 1.227 53 F HN 0.919 nan 8.300 nan 0.000 0.478 54 I N -0.818 119.818 120.570 0.110 0.000 2.730 54 I HA 0.838 4.994 4.170 -0.023 0.000 0.298 54 I C -0.583 175.651 176.117 0.194 0.000 1.089 54 I CA -1.330 59.977 61.300 0.012 0.000 1.041 54 I CB 1.538 39.520 38.000 -0.030 0.000 1.235 54 I HN 0.960 nan 8.210 nan 0.000 0.423 55 K N 4.252 124.743 120.400 0.152 0.000 2.249 55 K HA 0.740 5.046 4.320 -0.023 0.000 0.280 55 K C -0.428 176.202 176.600 0.049 0.000 1.033 55 K CA -0.002 56.366 56.287 0.136 0.000 0.946 55 K CB 0.921 33.499 32.500 0.130 0.000 1.005 55 K HN 1.141 nan 8.250 nan 0.000 0.469 56 V N -1.226 118.710 119.914 0.036 0.000 3.040 56 V HA 0.711 4.817 4.120 -0.023 0.000 0.312 56 V C -0.425 175.629 176.094 -0.067 0.000 1.115 56 V CA -1.449 60.840 62.300 -0.017 0.000 0.998 56 V CB 1.971 33.801 31.823 0.012 0.000 1.042 56 V HN 0.842 nan 8.190 nan 0.000 0.433 57 R N 1.946 122.335 120.500 -0.184 0.000 2.308 57 R HA 0.425 4.751 4.340 -0.023 0.000 0.305 57 R C -0.411 175.832 176.300 -0.095 0.000 1.053 57 R CA -0.344 55.557 56.100 -0.332 0.000 0.957 57 R CB 1.308 31.090 30.300 -0.863 0.000 1.022 57 R HN 0.881 nan 8.270 nan 0.000 0.461 58 Q N 3.442 123.228 119.800 -0.023 0.000 2.331 58 Q HA 0.182 4.508 4.340 -0.023 0.000 0.257 58 Q C -1.468 174.507 176.000 -0.041 0.000 0.957 58 Q CA -0.442 55.381 55.803 0.033 0.000 0.923 58 Q CB 0.703 29.477 28.738 0.060 0.000 1.212 58 Q HN 0.513 nan 8.270 nan 0.000 0.443 59 Y N 2.492 122.854 120.300 0.102 0.000 2.335 59 Y HA 0.299 4.835 4.550 -0.025 0.000 0.338 59 Y C -0.206 175.738 175.900 0.073 0.000 0.977 59 Y CA -0.752 57.414 58.100 0.111 0.000 1.114 59 Y CB 1.452 39.958 38.460 0.076 0.000 1.182 59 Y HN 0.584 nan 8.280 nan 0.000 0.463 60 D N 1.716 122.229 120.400 0.188 0.000 2.229 60 D HA 0.359 4.986 4.640 -0.023 0.000 0.249 60 D C 0.216 176.583 176.300 0.112 0.000 1.027 60 D CA 0.321 54.393 54.000 0.120 0.000 0.923 60 D CB 1.361 42.207 40.800 0.077 0.000 1.174 60 D HN 0.702 nan 8.370 nan 0.000 0.443 61 Q N 0.565 120.412 119.800 0.078 0.000 2.452 61 Q HA -0.170 4.156 4.340 -0.023 0.000 0.318 61 Q C -0.459 175.578 176.000 0.062 0.000 1.386 61 Q CA 0.711 56.550 55.803 0.060 0.000 0.872 61 Q CB -2.424 26.346 28.738 0.052 0.000 1.151 61 Q HN 0.379 nan 8.270 nan 0.000 0.417 62 I N 0.160 120.767 120.570 0.063 0.000 2.353 62 I HA 0.619 4.775 4.170 -0.023 0.000 0.293 62 I C 0.675 176.806 176.117 0.024 0.000 0.992 62 I CA -1.516 59.810 61.300 0.043 0.000 1.268 62 I CB 1.477 39.501 38.000 0.040 0.000 1.387 62 I HN 0.658 nan 8.210 nan 0.000 0.478 63 L N 8.712 129.942 121.223 0.013 0.000 2.331 63 L HA 0.500 4.826 4.340 -0.023 0.000 0.278 63 L C -0.225 176.645 176.870 -0.000 0.000 1.106 63 L CA 0.156 55.001 54.840 0.007 0.000 0.824 63 L CB 0.427 42.490 42.059 0.006 0.000 1.142 63 L HN 0.536 nan 8.230 nan 0.000 0.443 64 I N 1.078 121.649 120.570 0.001 0.000 2.828 64 I HA 0.634 4.790 4.170 -0.023 0.000 0.302 64 I C -1.109 175.008 176.117 -0.001 0.000 1.101 64 I CA -0.709 60.589 61.300 -0.003 0.000 1.031 64 I CB 2.197 40.195 38.000 -0.003 0.000 1.231 64 I HN 0.687 nan 8.210 nan 0.000 0.427 65 E N 4.703 124.901 120.200 -0.003 0.000 2.216 65 E HA 0.692 5.028 4.350 -0.023 0.000 0.260 65 E C -1.405 175.194 176.600 -0.001 0.000 0.880 65 E CA -0.600 55.799 56.400 -0.001 0.000 0.765 65 E CB 2.027 31.726 29.700 -0.002 0.000 1.174 65 E HN 0.768 nan 8.360 nan 0.000 0.417 66 I N 2.533 123.104 120.570 0.001 0.000 2.410 66 I HA 0.291 4.447 4.170 -0.023 0.000 0.286 66 I C 0.742 176.861 176.117 0.003 0.000 1.009 66 I CA -0.852 60.449 61.300 0.002 0.000 1.111 66 I CB 0.727 38.729 38.000 0.003 0.000 1.262 66 I HN 0.940 nan 8.210 nan 0.000 0.443 67 C N 5.227 124.529 119.300 0.003 0.000 4.165 67 C HA -0.034 4.412 4.460 -0.023 0.000 0.299 67 C C 1.812 176.805 174.990 0.004 0.000 1.445 67 C CA 1.314 60.334 59.018 0.004 0.000 2.029 67 C CB -1.962 25.782 27.740 0.006 0.000 1.288 67 C HN 3.044 nan 8.230 nan 0.000 0.752 68 G N -0.515 108.286 108.800 0.003 0.000 2.221 68 G HA2 0.226 4.172 3.960 -0.023 0.000 0.265 68 G HA3 0.226 4.172 3.960 -0.023 0.000 0.265 68 G C -0.323 174.578 174.900 0.003 0.000 1.041 68 G CA 1.075 46.177 45.100 0.002 0.000 0.807 68 G HN 2.069 nan 8.290 nan 0.000 0.502 69 K N 0.220 120.622 120.400 0.003 0.000 2.345 69 K HA 0.798 5.104 4.320 -0.023 0.000 0.255 69 K C 0.159 176.761 176.600 0.004 0.000 0.934 69 K CA -0.521 55.769 56.287 0.004 0.000 0.801 69 K CB 1.127 33.630 32.500 0.005 0.000 1.137 69 K HN 0.460 nan 8.250 nan 0.000 0.424 70 K N 0.591 120.994 120.400 0.004 0.000 2.144 70 K HA 0.766 5.072 4.320 -0.023 0.000 0.270 70 K C -0.386 176.218 176.600 0.006 0.000 1.005 70 K CA -0.495 55.794 56.287 0.005 0.000 0.932 70 K CB 1.888 34.391 32.500 0.005 0.000 1.021 70 K HN 0.828 nan 8.250 nan 0.000 0.462 71 A N 2.600 125.425 122.820 0.007 0.000 2.572 71 A HA 0.656 4.962 4.320 -0.023 0.000 0.295 71 A C -1.608 175.983 177.584 0.012 0.000 1.072 71 A CA -0.753 51.290 52.037 0.009 0.000 0.691 71 A CB 1.152 20.158 19.000 0.010 0.000 1.291 71 A HN 0.775 nan 8.150 nan 0.000 0.404 72 I N 1.105 121.684 120.570 0.015 0.000 2.466 72 I HA 0.776 4.932 4.170 -0.023 0.000 0.289 72 I C 0.091 176.222 176.117 0.024 0.000 1.026 72 I CA 0.337 61.649 61.300 0.019 0.000 1.078 72 I CB 1.856 39.868 38.000 0.019 0.000 1.249 72 I HN 1.209 nan 8.210 nan 0.000 0.429 73 G N 3.730 112.549 108.800 0.031 0.000 2.341 73 G HA2 0.231 4.177 3.960 -0.023 0.000 0.299 73 G HA3 0.231 4.177 3.960 -0.023 0.000 0.299 73 G C -1.294 173.636 174.900 0.051 0.000 1.274 73 G CA -0.611 44.511 45.100 0.036 0.000 0.853 73 G HN 0.440 nan 8.290 nan 0.000 0.493 74 T N 0.295 114.881 114.554 0.053 0.000 2.884 74 T HA 0.495 4.831 4.350 -0.023 0.000 0.298 74 T C -0.190 174.553 174.700 0.071 0.000 0.998 74 T CA 0.108 62.251 62.100 0.072 0.000 1.124 74 T CB 1.248 70.154 68.868 0.063 0.000 0.931 74 T HN 0.570 nan 8.240 nan 0.000 0.531 75 V N 5.104 125.079 119.914 0.102 0.000 2.531 75 V HA 0.403 4.509 4.120 -0.023 0.000 0.301 75 V C -0.197 175.977 176.094 0.133 0.000 1.034 75 V CA -0.878 61.474 62.300 0.086 0.000 0.865 75 V CB 1.658 33.512 31.823 0.051 0.000 0.995 75 V HN 0.712 nan 8.190 nan 0.000 0.424 76 L N 5.302 126.578 121.223 0.088 0.000 2.292 76 L HA 0.636 4.962 4.340 -0.023 0.000 0.284 76 L C -0.589 176.318 176.870 0.062 0.000 1.065 76 L CA -0.694 54.197 54.840 0.085 0.000 0.806 76 L CB 1.624 43.714 42.059 0.052 0.000 1.175 76 L HN 0.339 nan 8.230 nan 0.000 0.431 77 V N 2.253 122.209 119.914 0.070 0.000 2.409 77 V HA 0.931 5.037 4.120 -0.023 0.000 0.291 77 V C 0.383 176.455 176.094 -0.036 0.000 1.020 77 V CA -0.301 62.006 62.300 0.011 0.000 0.848 77 V CB 1.179 33.013 31.823 0.018 0.000 0.990 77 V HN 1.011 nan 8.190 nan 0.000 0.430 78 G N 5.066 113.843 108.800 -0.039 0.000 2.342 78 G HA2 0.452 4.398 3.960 -0.023 0.000 0.297 78 G HA3 0.452 4.398 3.960 -0.023 0.000 0.297 78 G C -3.161 171.718 174.900 -0.036 0.000 1.313 78 G CA -0.557 44.516 45.100 -0.045 0.000 0.830 78 G HN 0.381 nan 8.290 nan 0.000 0.506 79 P HA 0.172 nan 4.420 nan 0.000 0.228 79 P C 0.456 177.735 177.300 -0.034 0.000 1.748 79 P CA 0.190 63.267 63.100 -0.038 0.000 0.909 79 P CB -0.212 31.461 31.700 -0.045 0.000 1.882 80 T N 2.374 116.912 114.554 -0.026 0.000 2.930 80 T HA 0.145 4.481 4.350 -0.023 0.000 0.306 80 T C -1.007 173.679 174.700 -0.022 0.000 1.045 80 T CA -1.333 60.754 62.100 -0.021 0.000 1.134 80 T CB 0.390 69.250 68.868 -0.013 0.000 0.961 80 T HN 0.123 nan 8.240 nan 0.000 0.545 81 P HA 0.157 nan 4.420 nan 0.000 0.236 81 P C -0.337 176.953 177.300 -0.016 0.000 1.177 81 P CA 0.279 63.367 63.100 -0.020 0.000 0.773 81 P CB 0.285 31.973 31.700 -0.020 0.000 0.878 82 V N 0.600 120.505 119.914 -0.014 0.000 2.851 82 V HA 0.223 4.329 4.120 -0.023 0.000 0.307 82 V C -0.397 175.690 176.094 -0.011 0.000 1.129 82 V CA -1.020 61.273 62.300 -0.012 0.000 0.932 82 V CB 2.057 33.874 31.823 -0.009 0.000 1.024 82 V HN -0.106 nan 8.190 nan 0.000 0.426 83 N N 3.517 122.210 118.700 -0.011 0.000 2.483 83 N HA 0.448 5.174 4.740 -0.023 0.000 0.264 83 N C -0.757 174.749 175.510 -0.007 0.000 1.197 83 N CA 0.264 53.307 53.050 -0.011 0.000 0.927 83 N CB 1.013 39.492 38.487 -0.013 0.000 1.065 83 N HN 0.553 nan 8.380 nan 0.000 0.461 84 I N 2.822 123.390 120.570 -0.004 0.000 2.466 84 I HA 0.266 4.422 4.170 -0.023 0.000 0.289 84 I C -0.380 175.737 176.117 0.001 0.000 1.026 84 I CA -0.680 60.619 61.300 -0.001 0.000 1.078 84 I CB 1.807 39.808 38.000 0.000 0.000 1.249 84 I HN 0.182 nan 8.210 nan 0.000 0.429 85 I N 5.523 126.094 120.570 0.002 0.000 2.297 85 I HA 0.360 4.516 4.170 -0.023 0.000 0.291 85 I C 0.882 177.002 176.117 0.006 0.000 1.033 85 I CA 0.033 61.335 61.300 0.004 0.000 1.253 85 I CB 0.309 38.311 38.000 0.003 0.000 1.396 85 I HN 0.626 nan 8.210 nan 0.000 0.476 86 G N 5.698 114.503 108.800 0.009 0.000 2.535 86 G HA2 0.375 4.321 3.960 -0.023 0.000 0.303 86 G HA3 0.375 4.321 3.960 -0.023 0.000 0.303 86 G C 0.889 175.796 174.900 0.011 0.000 1.237 86 G CA -0.539 44.568 45.100 0.010 0.000 0.986 86 G HN 0.557 nan 8.290 nan 0.000 0.494 87 R N 0.086 120.593 120.500 0.012 0.000 2.120 87 R HA -0.136 4.190 4.340 -0.023 0.000 0.234 87 R C 2.437 178.745 176.300 0.013 0.000 1.123 87 R CA 1.410 57.517 56.100 0.012 0.000 0.975 87 R CB -0.160 30.148 30.300 0.012 0.000 0.866 87 R HN 0.724 nan 8.270 nan 0.000 0.446 88 N N 0.675 119.384 118.700 0.015 0.000 2.205 88 N HA -0.203 4.523 4.740 -0.023 0.000 0.186 88 N C 1.430 176.950 175.510 0.016 0.000 1.015 88 N CA 1.567 54.627 53.050 0.017 0.000 0.862 88 N CB -0.067 38.432 38.487 0.020 0.000 0.986 88 N HN 0.189 nan 8.380 nan 0.000 0.429 89 M N 0.264 119.872 119.600 0.015 0.000 2.447 89 M HA 0.216 4.682 4.480 -0.023 0.000 0.266 89 M C 2.364 178.670 176.300 0.011 0.000 1.120 89 M CA 0.230 55.537 55.300 0.013 0.000 1.166 89 M CB -0.707 31.900 32.600 0.012 0.000 1.349 89 M HN 0.060 nan 8.290 nan 0.000 0.463 90 L N 0.492 121.722 121.223 0.010 0.000 2.079 90 L HA -0.226 4.100 4.340 -0.023 0.000 0.210 90 L C 2.561 179.437 176.870 0.010 0.000 1.081 90 L CA 1.901 56.747 54.840 0.010 0.000 0.752 90 L CB -1.322 40.742 42.059 0.010 0.000 0.896 90 L HN 0.414 nan 8.230 nan 0.000 0.433 91 T N -3.345 111.216 114.554 0.010 0.000 2.833 91 T HA -0.240 4.096 4.350 -0.023 0.000 0.269 91 T C 1.753 176.458 174.700 0.009 0.000 1.054 91 T CA 1.054 63.160 62.100 0.009 0.000 1.135 91 T CB -0.288 68.586 68.868 0.010 0.000 0.869 91 T HN 0.396 nan 8.240 nan 0.000 0.466 92 Q N 0.803 120.609 119.800 0.009 0.000 2.230 92 Q HA 0.139 4.465 4.340 -0.023 0.000 0.202 92 Q C 2.259 178.264 176.000 0.008 0.000 0.963 92 Q CA 1.073 56.881 55.803 0.009 0.000 0.866 92 Q CB -0.314 28.430 28.738 0.010 0.000 0.931 92 Q HN 0.836 nan 8.270 nan 0.000 0.452 93 I N -4.205 116.370 120.570 0.008 0.000 3.875 93 I HA 0.371 4.527 4.170 -0.023 0.000 0.329 93 I C 0.751 176.872 176.117 0.007 0.000 1.295 93 I CA 0.476 61.781 61.300 0.007 0.000 1.129 93 I CB 0.018 38.022 38.000 0.007 0.000 1.008 93 I HN 0.134 nan 8.210 nan 0.000 0.413 94 G N 1.580 110.384 108.800 0.007 0.000 2.147 94 G HA2 -0.312 3.634 3.960 -0.023 0.000 0.244 94 G HA3 -0.312 3.634 3.960 -0.023 0.000 0.244 94 G C 0.258 175.162 174.900 0.007 0.000 1.005 94 G CA 0.114 45.217 45.100 0.006 0.000 0.713 94 G HN 0.611 nan 8.290 nan 0.000 0.515 95 C N 2.085 121.390 119.300 0.008 0.000 2.585 95 C HA 0.762 5.208 4.460 -0.023 0.000 0.406 95 C C 1.197 176.193 174.990 0.011 0.000 1.312 95 C CA 0.815 59.839 59.018 0.010 0.000 1.924 95 C CB -0.492 27.254 27.740 0.010 0.000 2.578 95 C HN 1.112 nan 8.230 nan 0.000 0.580 96 T N 4.819 119.380 114.554 0.012 0.000 2.906 96 T HA 0.613 4.949 4.350 -0.023 0.000 0.295 96 T C -0.810 173.905 174.700 0.026 0.000 1.075 96 T CA -0.817 61.292 62.100 0.015 0.000 1.005 96 T CB 1.000 69.872 68.868 0.005 0.000 1.136 96 T HN 0.622 nan 8.240 nan 0.000 0.498 97 L N 1.946 123.193 121.223 0.041 0.000 2.325 97 L HA 0.620 4.946 4.340 -0.023 0.000 0.279 97 L C -0.465 176.450 176.870 0.075 0.000 1.054 97 L CA -0.892 53.995 54.840 0.077 0.000 0.804 97 L CB 1.163 43.292 42.059 0.117 0.000 1.200 97 L HN 0.686 nan 8.230 nan 0.000 0.436 98 N N 2.618 121.381 118.700 0.105 0.000 2.310 98 N HA 0.699 5.425 4.740 -0.023 0.000 0.292 98 N C -1.164 174.448 175.510 0.171 0.000 1.049 98 N CA -0.424 52.650 53.050 0.040 0.000 0.849 98 N CB 2.025 40.520 38.487 0.012 0.000 1.532 98 N HN 0.413 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.513 4.527 -0.023 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574