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 3bxr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.712 31.700 0.021 0.000 0.726 2 Q N 0.877 120.683 119.800 0.009 0.000 2.333 2 Q HA 0.680 4.870 4.340 -0.249 0.000 0.265 2 Q C -1.190 174.818 176.000 0.013 0.000 0.989 2 Q CA -0.655 55.152 55.803 0.007 0.000 0.842 2 Q CB 1.083 29.832 28.738 0.017 0.000 1.262 2 Q HN 0.402 nan 8.270 nan 0.000 0.451 3 I N 3.915 124.485 120.570 -0.000 0.000 2.389 3 I HA 0.298 4.318 4.170 -0.249 0.000 0.288 3 I C 0.429 176.535 176.117 -0.017 0.000 0.999 3 I CA -0.772 60.529 61.300 0.001 0.000 1.129 3 I CB 1.896 39.890 38.000 -0.011 0.000 1.288 3 I HN 0.715 nan 8.210 nan 0.000 0.444 4 T N 3.507 118.062 114.554 0.002 0.000 2.788 4 T HA 0.496 4.697 4.350 -0.249 0.000 0.280 4 T C 0.392 174.993 174.700 -0.165 0.000 0.984 4 T CA -0.591 61.461 62.100 -0.081 0.000 0.972 4 T CB 1.256 70.148 68.868 0.040 0.000 1.039 4 T HN 0.483 nan 8.240 nan 0.000 0.530 5 L N -0.304 120.671 121.223 -0.413 0.000 3.110 5 L HA 0.338 4.528 4.340 -0.249 0.000 0.266 5 L C 0.872 177.545 176.870 -0.327 0.000 1.257 5 L CA -0.591 54.050 54.840 -0.331 0.000 1.038 5 L CB -0.234 41.641 42.059 -0.306 0.000 1.395 5 L HN 0.763 nan 8.230 nan 0.000 0.566 6 W N 0.824 122.118 121.300 -0.009 0.000 2.425 6 W HA 0.006 4.517 4.660 -0.248 0.000 0.277 6 W C 1.029 177.542 176.519 -0.010 0.000 1.231 6 W CA 0.219 57.558 57.345 -0.010 0.000 1.248 6 W CB 0.074 29.530 29.460 -0.007 0.000 1.117 6 W HN -0.013 nan 8.180 nan 0.000 0.568 7 K N 0.072 120.567 120.400 0.160 0.000 2.395 7 K HA 0.425 4.595 4.320 -0.249 0.000 0.245 7 K C -0.146 176.473 176.600 0.031 0.000 1.017 7 K CA -1.217 55.126 56.287 0.092 0.000 0.852 7 K CB 1.684 34.241 32.500 0.095 0.000 1.311 7 K HN -0.336 nan 8.250 nan 0.000 0.452 8 R N 2.177 122.688 120.500 0.019 0.000 2.522 8 R HA 0.041 4.232 4.340 -0.249 0.000 0.284 8 R C -1.956 174.342 176.300 -0.002 0.000 1.032 8 R CA -1.072 55.027 56.100 -0.002 0.000 1.049 8 R CB -0.047 30.252 30.300 -0.002 0.000 0.956 8 R HN 0.288 nan 8.270 nan 0.000 0.422 9 P HA 0.058 nan 4.420 nan 0.000 0.237 9 P C -0.721 176.573 177.300 -0.010 0.000 1.788 9 P CA 0.219 63.311 63.100 -0.014 0.000 1.061 9 P CB 0.098 31.780 31.700 -0.029 0.000 1.967 10 L N 2.935 124.157 121.223 -0.002 0.000 2.312 10 L HA 0.528 4.719 4.340 -0.249 0.000 0.281 10 L C 0.846 177.717 176.870 0.001 0.000 1.070 10 L CA -0.813 54.026 54.840 -0.002 0.000 0.805 10 L CB 1.592 43.651 42.059 0.001 0.000 1.174 10 L HN 0.113 nan 8.230 nan 0.000 0.434 11 V N -0.938 118.976 119.914 0.000 0.000 3.130 11 V HA 0.590 4.560 4.120 -0.249 0.000 0.310 11 V C -0.202 175.894 176.094 0.005 0.000 1.158 11 V CA -0.654 61.649 62.300 0.005 0.000 1.029 11 V CB 1.908 33.734 31.823 0.005 0.000 1.057 11 V HN 0.640 nan 8.190 nan 0.000 0.436 12 T N 4.377 118.936 114.554 0.009 0.000 2.856 12 T HA 0.692 4.892 4.350 -0.249 0.000 0.292 12 T C 0.026 174.731 174.700 0.009 0.000 0.980 12 T CA 0.112 62.216 62.100 0.007 0.000 1.091 12 T CB 0.565 69.437 68.868 0.008 0.000 0.936 12 T HN 0.973 nan 8.240 nan 0.000 0.503 13 I N 0.090 120.662 120.570 0.003 0.000 3.002 13 I HA 0.787 4.807 4.170 -0.249 0.000 0.310 13 I C -0.550 175.565 176.117 -0.002 0.000 1.087 13 I CA -1.524 59.779 61.300 0.003 0.000 1.017 13 I CB 2.333 40.332 38.000 -0.001 0.000 1.226 13 I HN 0.405 nan 8.210 nan 0.000 0.443 14 R N 4.039 124.538 120.500 -0.003 0.000 2.480 14 R HA 0.755 4.945 4.340 -0.249 0.000 0.306 14 R C -1.895 174.396 176.300 -0.015 0.000 0.958 14 R CA -0.678 55.417 56.100 -0.009 0.000 0.861 14 R CB 1.983 32.279 30.300 -0.006 0.000 1.171 14 R HN 0.910 nan 8.270 nan 0.000 0.445 15 I N 3.148 123.703 120.570 -0.026 0.000 2.607 15 I HA 0.353 4.373 4.170 -0.249 0.000 0.290 15 I C 0.444 176.531 176.117 -0.049 0.000 1.129 15 I CA 0.124 61.401 61.300 -0.038 0.000 1.042 15 I CB 1.992 39.963 38.000 -0.048 0.000 1.242 15 I HN 0.907 nan 8.210 nan 0.000 0.421 16 G N 4.475 113.244 108.800 -0.052 0.000 2.203 16 G HA2 -0.175 3.636 3.960 -0.249 0.000 0.263 16 G HA3 -0.175 3.636 3.960 -0.249 0.000 0.263 16 G C 1.071 175.950 174.900 -0.035 0.000 1.012 16 G CA 0.572 45.640 45.100 -0.054 0.000 0.749 16 G HN 2.086 nan 8.290 nan 0.000 0.512 17 G N -2.469 106.316 108.800 -0.026 0.000 2.176 17 G HA2 -0.210 3.601 3.960 -0.249 0.000 0.253 17 G HA3 -0.210 3.601 3.960 -0.249 0.000 0.253 17 G C 0.228 175.118 174.900 -0.018 0.000 0.979 17 G CA 1.079 46.168 45.100 -0.018 0.000 0.641 17 G HN 1.123 nan 8.290 nan 0.000 0.530 18 Q N -0.224 119.562 119.800 -0.024 0.000 2.257 18 Q HA 0.699 4.889 4.340 -0.249 0.000 0.262 18 Q C 0.367 176.355 176.000 -0.020 0.000 0.997 18 Q CA -0.584 55.206 55.803 -0.022 0.000 0.873 18 Q CB 1.863 30.585 28.738 -0.027 0.000 1.312 18 Q HN 0.410 nan 8.270 nan 0.000 0.450 19 L N 1.511 122.725 121.223 -0.015 0.000 2.334 19 L HA 0.515 4.705 4.340 -0.249 0.000 0.277 19 L C 0.224 177.086 176.870 -0.014 0.000 1.075 19 L CA -0.230 54.602 54.840 -0.012 0.000 0.804 19 L CB 0.737 42.791 42.059 -0.007 0.000 1.174 19 L HN 0.336 nan 8.230 nan 0.000 0.438 20 K N 1.880 122.272 120.400 -0.013 0.000 2.536 20 K HA 0.429 4.599 4.320 -0.249 0.000 0.269 20 K C -1.391 175.204 176.600 -0.010 0.000 0.965 20 K CA -1.033 55.245 56.287 -0.014 0.000 0.860 20 K CB 2.540 35.028 32.500 -0.020 0.000 1.423 20 K HN 0.342 nan 8.250 nan 0.000 0.438 21 E N 0.938 121.132 120.200 -0.009 0.000 2.197 21 E HA 0.576 4.776 4.350 -0.249 0.000 0.281 21 E C -1.067 175.528 176.600 -0.009 0.000 0.995 21 E CA -0.476 55.920 56.400 -0.007 0.000 0.808 21 E CB 1.919 31.616 29.700 -0.005 0.000 1.093 21 E HN 0.665 nan 8.360 nan 0.000 0.394 22 A N 2.579 125.394 122.820 -0.008 0.000 2.539 22 A HA 0.537 4.707 4.320 -0.249 0.000 0.296 22 A C -1.375 176.202 177.584 -0.011 0.000 1.073 22 A CA -0.747 51.283 52.037 -0.011 0.000 0.700 22 A CB 1.205 20.197 19.000 -0.012 0.000 1.296 22 A HN 0.437 nan 8.150 nan 0.000 0.405 23 L N 1.942 123.157 121.223 -0.014 0.000 2.265 23 L HA 0.488 4.679 4.340 -0.249 0.000 0.288 23 L C -0.622 176.236 176.870 -0.020 0.000 1.058 23 L CA -0.156 54.674 54.840 -0.017 0.000 0.809 23 L CB 0.416 42.464 42.059 -0.019 0.000 1.179 23 L HN 0.576 nan 8.230 nan 0.000 0.429 24 L N 5.817 127.026 121.223 -0.022 0.000 2.407 24 L HA 0.216 4.406 4.340 -0.249 0.000 0.282 24 L C 0.230 177.082 176.870 -0.030 0.000 1.110 24 L CA 0.280 55.104 54.840 -0.026 0.000 0.863 24 L CB -0.233 41.808 42.059 -0.030 0.000 1.207 24 L HN 0.718 nan 8.230 nan 0.000 0.454 25 N N 1.544 120.227 118.700 -0.028 0.000 2.626 25 N HA 0.101 4.691 4.740 -0.249 0.000 0.242 25 N C 1.100 176.592 175.510 -0.030 0.000 1.005 25 N CA -0.275 52.757 53.050 -0.031 0.000 0.905 25 N CB 1.003 39.473 38.487 -0.030 0.000 1.128 25 N HN 0.618 nan 8.380 nan 0.000 0.512 26 T N -0.511 114.023 114.554 -0.034 0.000 3.072 26 T HA 0.000 4.201 4.350 -0.249 0.000 0.266 26 T C 1.512 176.194 174.700 -0.030 0.000 1.127 26 T CA 0.521 62.603 62.100 -0.029 0.000 1.107 26 T CB 0.018 68.868 68.868 -0.030 0.000 0.910 26 T HN 0.411 nan 8.240 nan 0.000 0.513 27 G N 0.395 109.173 108.800 -0.035 0.000 3.233 27 G HA2 0.553 4.363 3.960 -0.249 0.000 0.227 27 G HA3 0.553 4.363 3.960 -0.249 0.000 0.227 27 G C 0.256 175.134 174.900 -0.036 0.000 1.175 27 G CA -0.037 45.040 45.100 -0.037 0.000 0.781 27 G HN 0.800 nan 8.290 nan 0.000 0.542 28 A N 0.099 122.901 122.820 -0.031 0.000 2.330 28 A HA 0.572 4.743 4.320 -0.249 0.000 0.313 28 A C 0.427 177.999 177.584 -0.020 0.000 1.124 28 A CA -0.520 51.499 52.037 -0.030 0.000 0.774 28 A CB 1.224 20.207 19.000 -0.028 0.000 1.198 28 A HN 0.009 nan 8.150 nan 0.000 0.465 29 D N 0.773 121.162 120.400 -0.019 0.000 2.149 29 D HA -0.023 4.467 4.640 -0.249 0.000 0.201 29 D C -0.006 176.292 176.300 -0.002 0.000 0.972 29 D CA 1.539 55.534 54.000 -0.008 0.000 0.835 29 D CB 0.282 41.080 40.800 -0.004 0.000 0.966 29 D HN 0.628 nan 8.370 nan 0.000 0.476 30 D N -0.616 119.782 120.400 -0.003 0.000 2.414 30 D HA 0.276 4.767 4.640 -0.249 0.000 0.241 30 D C -0.327 175.974 176.300 0.001 0.000 1.008 30 D CA -0.325 53.678 54.000 0.005 0.000 1.001 30 D CB 1.503 42.310 40.800 0.013 0.000 1.277 30 D HN -0.269 nan 8.370 nan 0.000 0.538 31 T N 0.527 115.086 114.554 0.009 0.000 2.767 31 T HA 0.461 4.661 4.350 -0.249 0.000 0.284 31 T C -0.228 174.477 174.700 0.008 0.000 0.973 31 T CA -0.498 61.605 62.100 0.005 0.000 0.996 31 T CB 0.908 69.782 68.868 0.009 0.000 0.927 31 T HN 0.041 nan 8.240 nan 0.000 0.456 32 V N 5.418 125.331 119.914 -0.002 0.000 2.483 32 V HA 0.513 4.483 4.120 -0.249 0.000 0.297 32 V C -0.588 175.499 176.094 -0.013 0.000 1.027 32 V CA -0.957 61.341 62.300 -0.004 0.000 0.855 32 V CB 1.579 33.396 31.823 -0.010 0.000 0.995 32 V HN 0.713 nan 8.190 nan 0.000 0.424 33 I N 3.471 124.031 120.570 -0.016 0.000 2.530 33 I HA 0.412 4.433 4.170 -0.249 0.000 0.297 33 I C 0.689 176.785 176.117 -0.034 0.000 1.011 33 I CA -0.690 60.593 61.300 -0.028 0.000 1.107 33 I CB 2.032 40.008 38.000 -0.040 0.000 1.285 33 I HN 0.892 nan 8.210 nan 0.000 0.436 34 E N 4.825 125.005 120.200 -0.034 0.000 2.458 34 E HA -0.005 4.195 4.350 -0.249 0.000 0.264 34 E C -0.583 175.989 176.600 -0.047 0.000 1.097 34 E CA -0.364 56.015 56.400 -0.036 0.000 0.973 34 E CB 0.411 30.093 29.700 -0.030 0.000 0.963 34 E HN 0.461 nan 8.360 nan 0.000 0.451 35 E N 1.857 122.028 120.200 -0.048 0.000 2.652 35 E HA 0.016 4.216 4.350 -0.249 0.000 0.255 35 E C 0.134 176.700 176.600 -0.057 0.000 0.952 35 E CA 0.719 57.084 56.400 -0.058 0.000 0.947 35 E CB 0.049 29.717 29.700 -0.052 0.000 0.912 35 E HN 0.464 nan 8.360 nan 0.000 0.489 36 M N 0.709 120.267 119.600 -0.071 0.000 2.833 36 M HA 0.404 4.734 4.480 -0.249 0.000 0.270 36 M C -1.532 174.719 176.300 -0.081 0.000 1.209 36 M CA -1.141 54.117 55.300 -0.070 0.000 0.826 36 M CB 1.558 34.109 32.600 -0.082 0.000 1.657 36 M HN -0.012 nan 8.290 nan 0.000 0.492 37 N N 1.254 119.915 118.700 -0.064 0.000 2.499 37 N HA 0.755 5.345 4.740 -0.249 0.000 0.281 37 N C -1.726 173.710 175.510 -0.124 0.000 1.098 37 N CA -0.198 52.824 53.050 -0.047 0.000 0.979 37 N CB 1.691 40.174 38.487 -0.006 0.000 1.121 37 N HN 0.581 nan 8.380 nan 0.000 0.466 38 L N 3.185 124.305 121.223 -0.173 0.000 2.455 38 L HA 0.496 4.686 4.340 -0.249 0.000 0.264 38 L C -2.409 174.397 176.870 -0.105 0.000 0.968 38 L CA -1.735 52.907 54.840 -0.330 0.000 0.827 38 L CB 1.992 43.498 42.059 -0.922 0.000 1.317 38 L HN 0.387 nan 8.230 nan 0.000 0.407 39 P HA 0.555 nan 4.420 nan 0.000 0.269 39 P C -0.180 177.239 177.300 0.198 0.000 1.209 39 P CA 0.529 63.678 63.100 0.082 0.000 0.776 39 P CB 0.565 32.288 31.700 0.039 0.000 0.876 40 G N -0.554 108.376 108.800 0.217 0.000 2.631 40 G HA2 0.307 4.117 3.960 -0.249 0.000 0.504 40 G HA3 0.307 4.117 3.960 -0.249 0.000 0.504 40 G C -0.775 174.283 174.900 0.262 0.000 1.306 40 G CA -0.384 44.853 45.100 0.229 0.000 0.897 40 G HN 0.630 nan 8.290 nan 0.000 0.520 41 K N -0.105 120.370 120.400 0.125 0.000 2.130 41 K HA 0.742 4.912 4.320 -0.249 0.000 0.268 41 K C 0.298 176.833 176.600 -0.109 0.000 0.983 41 K CA 0.235 56.500 56.287 -0.037 0.000 0.893 41 K CB 0.942 33.380 32.500 -0.104 0.000 1.066 41 K HN 1.704 nan 8.250 nan 0.000 0.450 42 W N -0.877 120.199 121.300 -0.372 0.000 2.719 42 W HA 0.788 5.291 4.660 -0.261 0.000 0.352 42 W C -0.299 176.043 176.519 -0.295 0.000 1.085 42 W CA -0.909 56.078 57.345 -0.597 0.000 1.187 42 W CB 0.550 29.308 29.460 -1.169 0.000 1.417 42 W HN 0.778 nan 8.180 nan 0.000 0.557 43 K N 1.945 122.407 120.400 0.103 0.000 2.270 43 K HA 0.629 4.799 4.320 -0.249 0.000 0.255 43 K C -3.062 173.711 176.600 0.289 0.000 0.936 43 K CA -1.820 54.504 56.287 0.062 0.000 0.809 43 K CB 0.952 33.459 32.500 0.012 0.000 1.131 43 K HN 0.293 nan 8.250 nan 0.000 0.427 44 P HA 0.317 nan 4.420 nan 0.000 0.271 44 P C -0.800 176.591 177.300 0.152 0.000 1.220 44 P CA -0.241 63.044 63.100 0.310 0.000 0.768 44 P CB 0.760 32.607 31.700 0.245 0.000 0.848 45 K N 2.476 122.951 120.400 0.124 0.000 2.495 45 K HA 0.610 4.780 4.320 -0.249 0.000 0.268 45 K C -0.624 176.030 176.600 0.090 0.000 1.008 45 K CA -0.703 55.638 56.287 0.091 0.000 0.882 45 K CB 2.050 34.601 32.500 0.086 0.000 1.443 45 K HN 0.429 nan 8.250 nan 0.000 0.447 46 M N 1.970 121.635 119.600 0.108 0.000 2.395 46 M HA 0.562 4.892 4.480 -0.249 0.000 0.307 46 M C -0.526 175.931 176.300 0.262 0.000 1.091 46 M CA -0.904 54.499 55.300 0.172 0.000 0.919 46 M CB 2.066 34.744 32.600 0.130 0.000 1.662 46 M HN 0.546 nan 8.290 nan 0.000 0.440 47 I N -0.847 119.881 120.570 0.263 0.000 2.730 47 I HA 1.026 5.046 4.170 -0.249 0.000 0.298 47 I C -0.364 175.684 176.117 -0.116 0.000 1.089 47 I CA -0.715 60.662 61.300 0.128 0.000 1.041 47 I CB 2.181 40.202 38.000 0.034 0.000 1.235 47 I HN 0.668 nan 8.210 nan 0.000 0.423 48 G N 1.813 110.292 108.800 -0.534 0.000 2.644 48 G HA2 0.897 4.707 3.960 -0.249 0.000 0.307 48 G HA3 0.897 4.707 3.960 -0.249 0.000 0.307 48 G C -0.682 173.927 174.900 -0.485 0.000 1.250 48 G CA -0.589 43.904 45.100 -1.012 0.000 0.996 48 G HN 1.183 nan 8.290 nan 0.000 0.489 49 G N -1.314 107.240 108.800 -0.409 0.000 2.435 49 G HA2 0.418 4.228 3.960 -0.249 0.000 0.296 49 G HA3 0.418 4.228 3.960 -0.249 0.000 0.296 49 G C -1.392 173.407 174.900 -0.168 0.000 1.240 49 G CA -0.833 44.134 45.100 -0.221 0.000 0.872 49 G HN 0.649 nan 8.290 nan 0.000 0.480 50 I N 1.742 122.248 120.570 -0.106 0.000 2.618 50 I HA 0.395 4.416 4.170 -0.249 0.000 0.284 50 I C 1.531 177.610 176.117 -0.064 0.000 1.146 50 I CA 2.175 63.431 61.300 -0.072 0.000 1.425 50 I CB 0.954 38.923 38.000 -0.052 0.000 1.383 50 I HN 1.637 nan 8.210 nan 0.000 0.562 51 G N 3.090 111.864 108.800 -0.044 0.000 2.213 51 G HA2 0.103 3.914 3.960 -0.249 0.000 0.236 51 G HA3 0.103 3.914 3.960 -0.249 0.000 0.236 51 G C 0.596 175.489 174.900 -0.012 0.000 0.991 51 G CA -0.248 44.838 45.100 -0.024 0.000 0.629 51 G HN 1.653 nan 8.290 nan 0.000 0.517 52 G N -1.232 107.540 108.800 -0.046 0.000 2.384 52 G HA2 0.363 4.174 3.960 -0.249 0.000 0.204 52 G HA3 0.363 4.174 3.960 -0.249 0.000 0.204 52 G C -0.465 174.378 174.900 -0.095 0.000 1.237 52 G CA -0.139 44.964 45.100 0.005 0.000 1.060 52 G HN 1.109 nan 8.290 nan 0.000 0.514 53 F N 0.857 120.806 119.950 -0.001 0.000 2.440 53 F HA 0.824 5.357 4.527 0.010 0.000 0.328 53 F C 1.102 176.901 175.800 -0.001 0.000 1.070 53 F CA -0.201 57.799 58.000 0.000 0.000 1.011 53 F CB 1.715 40.717 39.000 0.002 0.000 1.226 53 F HN 0.650 nan 8.300 nan 0.000 0.491 54 I N -1.306 119.379 120.570 0.192 0.000 2.934 54 I HA 0.599 4.620 4.170 -0.249 0.000 0.306 54 I C -1.459 174.724 176.117 0.111 0.000 1.110 54 I CA -1.250 60.115 61.300 0.108 0.000 1.019 54 I CB 2.405 40.431 38.000 0.043 0.000 1.227 54 I HN 0.393 nan 8.210 nan 0.000 0.434 55 K N 3.321 123.761 120.400 0.067 0.000 2.172 55 K HA 0.668 4.838 4.320 -0.249 0.000 0.276 55 K C -0.587 176.022 176.600 0.014 0.000 1.013 55 K CA -0.660 55.658 56.287 0.051 0.000 0.913 55 K CB 2.027 34.551 32.500 0.039 0.000 1.055 55 K HN 0.582 nan 8.250 nan 0.000 0.461 56 V N -0.482 119.439 119.914 0.012 0.000 3.160 56 V HA 0.580 4.551 4.120 -0.249 0.000 0.310 56 V C -0.942 175.108 176.094 -0.075 0.000 1.181 56 V CA -1.384 60.894 62.300 -0.035 0.000 1.047 56 V CB 1.942 33.767 31.823 0.002 0.000 1.068 56 V HN 0.676 nan 8.190 nan 0.000 0.441 57 R N 1.446 121.839 120.500 -0.178 0.000 2.265 57 R HA 0.473 4.663 4.340 -0.249 0.000 0.328 57 R C -0.651 175.622 176.300 -0.044 0.000 0.969 57 R CA -0.405 55.518 56.100 -0.295 0.000 0.832 57 R CB 1.729 31.442 30.300 -0.979 0.000 1.139 57 R HN 0.876 nan 8.270 nan 0.000 0.457 58 Q N 3.588 123.422 119.800 0.057 0.000 2.322 58 Q HA 0.170 4.360 4.340 -0.249 0.000 0.256 58 Q C -1.351 174.670 176.000 0.035 0.000 0.960 58 Q CA -0.318 55.535 55.803 0.083 0.000 0.934 58 Q CB 0.616 29.405 28.738 0.086 0.000 1.200 58 Q HN 0.503 nan 8.270 nan 0.000 0.435 59 Y N 2.439 122.807 120.300 0.113 0.000 2.341 59 Y HA 0.313 4.713 4.550 -0.249 0.000 0.337 59 Y C -0.079 175.866 175.900 0.075 0.000 1.014 59 Y CA -0.679 57.490 58.100 0.115 0.000 1.111 59 Y CB 1.483 39.997 38.460 0.089 0.000 1.194 59 Y HN 0.580 nan 8.280 nan 0.000 0.462 60 D N 1.800 122.323 120.400 0.204 0.000 2.268 60 D HA 0.148 4.639 4.640 -0.249 0.000 0.249 60 D C -0.352 176.017 176.300 0.115 0.000 1.008 60 D CA -0.494 53.583 54.000 0.128 0.000 0.939 60 D CB 1.534 42.384 40.800 0.084 0.000 1.170 60 D HN 0.591 nan 8.370 nan 0.000 0.468 61 Q N 0.236 120.085 119.800 0.080 0.000 2.439 61 Q HA -0.175 4.015 4.340 -0.249 0.000 0.325 61 Q C -0.849 175.188 176.000 0.061 0.000 1.372 61 Q CA 0.293 56.133 55.803 0.061 0.000 0.909 61 Q CB -0.576 28.194 28.738 0.053 0.000 1.167 61 Q HN 0.335 nan 8.270 nan 0.000 0.418 62 I N 1.432 122.038 120.570 0.060 0.000 2.331 62 I HA 0.316 4.337 4.170 -0.249 0.000 0.292 62 I C -1.987 174.141 176.117 0.019 0.000 0.998 62 I CA -2.295 59.026 61.300 0.036 0.000 1.267 62 I CB 0.859 38.872 38.000 0.021 0.000 1.386 62 I HN 0.016 nan 8.210 nan 0.000 0.476 63 P HA 0.224 nan 4.420 nan 0.000 0.276 63 P C -0.849 176.451 177.300 0.001 0.000 1.235 63 P CA -0.061 63.044 63.100 0.008 0.000 0.772 63 P CB 0.863 32.566 31.700 0.006 0.000 0.871 64 V N 2.950 122.868 119.914 0.007 0.000 2.612 64 V HA 0.280 4.250 4.120 -0.249 0.000 0.301 64 V C -0.140 175.963 176.094 0.015 0.000 1.059 64 V CA -0.620 61.682 62.300 0.004 0.000 0.886 64 V CB 1.849 33.674 31.823 0.004 0.000 1.007 64 V HN 0.454 nan 8.190 nan 0.000 0.426 65 E N 4.345 124.553 120.200 0.014 0.000 2.146 65 E HA 0.660 4.861 4.350 -0.249 0.000 0.282 65 E C -0.994 175.627 176.600 0.034 0.000 0.989 65 E CA -0.330 56.086 56.400 0.026 0.000 0.799 65 E CB 1.103 30.812 29.700 0.015 0.000 1.088 65 E HN 0.629 nan 8.360 nan 0.000 0.397 69 H N 1.215 120.285 119.070 0.000 0.000 2.459 69 H HA 0.394 4.801 4.556 -0.249 0.000 0.332 69 H C -0.474 174.854 175.328 0.000 0.000 1.094 69 H CA -0.324 55.724 56.048 0.001 0.000 1.224 69 H CB 1.836 31.599 29.762 0.001 0.000 1.449 69 H HN 0.020 nan 8.280 nan 0.000 0.484 70 K N 1.528 121.972 120.400 0.074 0.000 2.174 70 K HA 0.616 4.786 4.320 -0.249 0.000 0.275 70 K C -0.565 176.067 176.600 0.054 0.000 1.015 70 K CA -0.521 55.795 56.287 0.047 0.000 0.933 70 K CB 1.445 33.956 32.500 0.017 0.000 1.025 70 K HN 0.606 nan 8.250 nan 0.000 0.463 71 A N 2.902 125.745 122.820 0.039 0.000 2.572 71 A HA 0.727 4.898 4.320 -0.249 0.000 0.295 71 A C -1.233 176.366 177.584 0.025 0.000 1.072 71 A CA -0.787 51.270 52.037 0.033 0.000 0.691 71 A CB 1.043 20.062 19.000 0.031 0.000 1.291 71 A HN 0.674 nan 8.150 nan 0.000 0.404 72 I N 1.436 122.021 120.570 0.025 0.000 2.531 72 I HA 0.606 4.626 4.170 -0.249 0.000 0.283 72 I C 0.342 176.476 176.117 0.029 0.000 1.083 72 I CA -0.099 61.216 61.300 0.025 0.000 1.071 72 I CB 1.968 39.983 38.000 0.024 0.000 1.210 72 I HN 0.990 nan 8.210 nan 0.000 0.450 73 G N 3.130 111.950 108.800 0.033 0.000 2.570 73 G HA2 0.398 4.208 3.960 -0.249 0.000 0.310 73 G HA3 0.398 4.208 3.960 -0.249 0.000 0.310 73 G C -1.150 173.781 174.900 0.052 0.000 1.266 73 G CA -0.428 44.696 45.100 0.039 0.000 0.825 73 G HN 0.246 nan 8.290 nan 0.000 0.483 74 T N 0.480 115.067 114.554 0.055 0.000 2.870 74 T HA 0.469 4.670 4.350 -0.249 0.000 0.300 74 T C -0.225 174.518 174.700 0.072 0.000 0.989 74 T CA 0.159 62.303 62.100 0.074 0.000 1.139 74 T CB 1.129 70.037 68.868 0.065 0.000 0.920 74 T HN 0.500 nan 8.240 nan 0.000 0.537 75 V N 5.334 125.310 119.914 0.104 0.000 2.483 75 V HA 0.394 4.364 4.120 -0.249 0.000 0.297 75 V C -0.174 176.001 176.094 0.135 0.000 1.027 75 V CA -0.881 61.470 62.300 0.085 0.000 0.855 75 V CB 1.584 33.433 31.823 0.043 0.000 0.995 75 V HN 0.726 nan 8.190 nan 0.000 0.424 76 L N 5.159 126.434 121.223 0.087 0.000 2.289 76 L HA 0.644 4.834 4.340 -0.249 0.000 0.285 76 L C -0.543 176.361 176.870 0.057 0.000 1.049 76 L CA -0.719 54.173 54.840 0.086 0.000 0.804 76 L CB 1.721 43.810 42.059 0.050 0.000 1.195 76 L HN 0.335 nan 8.230 nan 0.000 0.428 77 V N 2.464 122.415 119.914 0.061 0.000 2.409 77 V HA 0.901 4.871 4.120 -0.249 0.000 0.291 77 V C 0.396 176.457 176.094 -0.055 0.000 1.020 77 V CA -0.196 62.104 62.300 0.001 0.000 0.848 77 V CB 1.259 33.095 31.823 0.021 0.000 0.990 77 V HN 1.006 nan 8.190 nan 0.000 0.430 78 G N 5.182 113.952 108.800 -0.050 0.000 2.489 78 G HA2 0.465 4.276 3.960 -0.249 0.000 0.305 78 G HA3 0.465 4.276 3.960 -0.249 0.000 0.305 78 G C -3.079 171.798 174.900 -0.039 0.000 1.311 78 G CA -0.568 44.499 45.100 -0.055 0.000 0.813 78 G HN 0.373 nan 8.290 nan 0.000 0.480 79 P HA 0.159 nan 4.420 nan 0.000 0.232 79 P C 0.314 177.604 177.300 -0.018 0.000 1.738 79 P CA 0.363 63.450 63.100 -0.022 0.000 0.948 79 P CB -0.272 31.418 31.700 -0.016 0.000 1.943 80 T N 1.337 115.879 114.554 -0.021 0.000 2.910 80 T HA 0.253 4.454 4.350 -0.249 0.000 0.293 80 T C -1.254 173.434 174.700 -0.020 0.000 1.015 80 T CA -1.615 60.472 62.100 -0.021 0.000 1.094 80 T CB 0.521 69.376 68.868 -0.022 0.000 0.968 80 T HN -0.007 nan 8.240 nan 0.000 0.521 81 P HA 0.061 nan 4.420 nan 0.000 0.217 81 P C -0.144 177.146 177.300 -0.017 0.000 1.150 81 P CA 0.642 63.731 63.100 -0.017 0.000 0.832 81 P CB 0.015 31.704 31.700 -0.018 0.000 0.787 82 V N -5.207 114.696 119.914 -0.019 0.000 3.087 82 V HA 0.497 4.468 4.120 -0.249 0.000 0.306 82 V C -1.020 175.062 176.094 -0.019 0.000 1.187 82 V CA -1.424 60.865 62.300 -0.018 0.000 0.999 82 V CB 1.879 33.692 31.823 -0.017 0.000 1.049 82 V HN -0.248 nan 8.190 nan 0.000 0.431 83 N N 2.169 120.857 118.700 -0.019 0.000 2.483 83 N HA 0.496 5.086 4.740 -0.249 0.000 0.264 83 N C -0.749 174.750 175.510 -0.018 0.000 1.197 83 N CA 0.340 53.379 53.050 -0.019 0.000 0.927 83 N CB 1.016 39.492 38.487 -0.019 0.000 1.065 83 N HN 0.746 nan 8.380 nan 0.000 0.461 84 I N 2.809 123.368 120.570 -0.018 0.000 2.466 84 I HA 0.350 4.370 4.170 -0.249 0.000 0.289 84 I C -0.081 176.027 176.117 -0.015 0.000 1.026 84 I CA -0.588 60.701 61.300 -0.018 0.000 1.078 84 I CB 1.650 39.637 38.000 -0.021 0.000 1.249 84 I HN 0.230 nan 8.210 nan 0.000 0.429 85 I N 5.628 126.189 120.570 -0.015 0.000 2.307 85 I HA 0.385 4.405 4.170 -0.249 0.000 0.289 85 I C 0.852 176.961 176.117 -0.014 0.000 1.021 85 I CA -0.113 61.179 61.300 -0.012 0.000 1.224 85 I CB 1.180 39.172 38.000 -0.012 0.000 1.376 85 I HN 0.629 nan 8.210 nan 0.000 0.470 86 G N 4.778 113.572 108.800 -0.010 0.000 2.535 86 G HA2 0.319 4.129 3.960 -0.249 0.000 0.303 86 G HA3 0.319 4.129 3.960 -0.249 0.000 0.303 86 G C 0.716 175.612 174.900 -0.008 0.000 1.237 86 G CA -0.563 44.531 45.100 -0.010 0.000 0.986 86 G HN 0.615 nan 8.290 nan 0.000 0.494 87 R N 0.114 120.609 120.500 -0.008 0.000 2.159 87 R HA -0.143 4.047 4.340 -0.249 0.000 0.237 87 R C 2.399 178.699 176.300 -0.000 0.000 1.131 87 R CA 1.447 57.543 56.100 -0.006 0.000 0.982 87 R CB -0.154 30.143 30.300 -0.005 0.000 0.868 87 R HN 0.715 nan 8.270 nan 0.000 0.453 88 N N 1.223 119.926 118.700 0.004 0.000 2.205 88 N HA -0.196 4.395 4.740 -0.249 0.000 0.186 88 N C 1.547 177.063 175.510 0.011 0.000 1.015 88 N CA 1.490 54.546 53.050 0.010 0.000 0.862 88 N CB -0.279 38.217 38.487 0.016 0.000 0.986 88 N HN 0.303 nan 8.380 nan 0.000 0.429 89 L N -0.232 120.996 121.223 0.008 0.000 2.408 89 L HA 0.213 4.403 4.340 -0.249 0.000 0.215 89 L C 2.448 179.319 176.870 0.001 0.000 1.081 89 L CA 0.032 54.877 54.840 0.008 0.000 0.840 89 L CB -0.176 41.888 42.059 0.009 0.000 1.002 89 L HN -0.002 nan 8.230 nan 0.000 0.468 90 L N 0.286 121.505 121.223 -0.007 0.000 2.083 90 L HA -0.183 4.008 4.340 -0.249 0.000 0.209 90 L C 2.836 179.697 176.870 -0.015 0.000 1.083 90 L CA 1.951 56.780 54.840 -0.017 0.000 0.752 90 L CB -0.932 41.114 42.059 -0.020 0.000 0.899 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.436 111.115 114.554 -0.005 0.000 2.821 91 T HA -0.225 3.975 4.350 -0.249 0.000 0.267 91 T C 1.768 176.470 174.700 0.004 0.000 1.046 91 T CA 0.967 63.066 62.100 -0.002 0.000 1.139 91 T CB -0.300 68.569 68.868 0.003 0.000 0.871 91 T HN 0.369 nan 8.240 nan 0.000 0.454 92 Q N 1.031 120.837 119.800 0.009 0.000 2.124 92 Q HA 0.026 4.216 4.340 -0.249 0.000 0.202 92 Q C 2.383 178.399 176.000 0.028 0.000 0.977 92 Q CA 1.517 57.332 55.803 0.019 0.000 0.850 92 Q CB -0.478 28.273 28.738 0.023 0.000 0.901 92 Q HN 0.848 nan 8.270 nan 0.000 0.429 93 I N -3.246 117.333 120.570 0.016 0.000 3.735 93 I HA 0.312 4.333 4.170 -0.249 0.000 0.310 93 I C 0.800 176.902 176.117 -0.025 0.000 1.270 93 I CA 0.242 61.552 61.300 0.017 0.000 1.207 93 I CB -0.493 37.490 38.000 -0.028 0.000 1.013 93 I HN 0.080 nan 8.210 nan 0.000 0.452 97 L N 1.746 122.986 121.223 0.029 0.000 2.309 97 L HA 0.640 4.830 4.340 -0.249 0.000 0.282 97 L C -0.086 176.846 176.870 0.102 0.000 1.036 97 L CA -0.855 54.025 54.840 0.067 0.000 0.806 97 L CB 1.137 43.251 42.059 0.091 0.000 1.220 97 L HN 0.648 nan 8.230 nan 0.000 0.429 98 N N 3.594 122.370 118.700 0.127 0.000 2.260 98 N HA 0.660 5.251 4.740 -0.249 0.000 0.293 98 N C -1.256 174.381 175.510 0.212 0.000 1.058 98 N CA -0.316 52.786 53.050 0.087 0.000 0.824 98 N CB 2.943 41.438 38.487 0.014 0.000 1.551 98 N HN 0.412 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.932 119.950 -0.030 0.000 2.286 99 F HA 0.000 4.377 4.527 -0.249 0.000 0.279 99 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 99 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574