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 3a1m_1_D DATA FIRST_RESID 17 DATA SEQUENCE EGNGTILVKG NVTIIVEGNA DITVKGDATT LVEGNQTNTV NGNLSWKVAG DATA SEQUENCE TVDWDVGGDW TEKMASMSSI SSGQYTIDGS RIDIG 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.599 176.600 -0.001 0.000 1.382 17 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 17 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 18 G N 0.457 109.257 108.800 -0.001 0.000 2.399 18 G HA2 -0.300 3.651 3.960 -0.015 0.000 0.216 18 G HA3 -0.300 3.651 3.960 -0.015 0.000 0.216 18 G C 0.110 175.009 174.900 -0.001 0.000 1.096 18 G CA 0.016 45.115 45.100 -0.001 0.000 0.650 18 G HN 0.323 nan 8.290 nan 0.000 0.512 19 N N 1.039 119.739 118.700 -0.001 0.000 2.467 19 N HA 0.509 5.240 4.740 -0.015 0.000 0.262 19 N C 0.598 176.107 175.510 -0.001 0.000 1.234 19 N CA 0.371 53.421 53.050 -0.001 0.000 0.952 19 N CB 0.905 39.391 38.487 -0.001 0.000 1.158 19 N HN 0.605 nan 8.380 nan 0.000 0.463 20 G N -0.683 108.116 108.800 -0.001 0.000 2.451 20 G HA2 0.236 4.187 3.960 -0.015 0.000 0.303 20 G HA3 0.236 4.187 3.960 -0.015 0.000 0.303 20 G C -0.274 174.625 174.900 -0.001 0.000 1.166 20 G CA -0.515 44.585 45.100 -0.001 0.000 0.884 20 G HN 0.383 nan 8.290 nan 0.000 0.514 21 T N 0.722 115.275 114.554 -0.001 0.000 2.933 21 T HA 0.030 4.372 4.350 -0.015 0.000 0.306 21 T C 0.603 175.302 174.700 -0.001 0.000 1.045 21 T CA 0.786 62.885 62.100 -0.001 0.000 1.143 21 T CB 0.138 69.006 68.868 -0.001 0.000 1.003 21 T HN 0.221 nan 8.240 nan 0.000 0.540 22 I N 3.945 124.514 120.570 -0.001 0.000 2.304 22 I HA 0.314 4.475 4.170 -0.015 0.000 0.291 22 I C -0.320 175.797 176.117 -0.001 0.000 1.018 22 I CA -0.573 60.726 61.300 -0.001 0.000 1.260 22 I CB 1.004 39.003 38.000 -0.001 0.000 1.390 22 I HN 0.303 nan 8.210 nan 0.000 0.475 23 L N 8.589 129.811 121.223 -0.001 0.000 2.333 23 L HA 0.544 4.876 4.340 -0.015 0.000 0.280 23 L C -0.679 176.191 176.870 -0.001 0.000 1.004 23 L CA -0.456 54.384 54.840 -0.001 0.000 0.820 23 L CB 1.739 43.798 42.059 -0.001 0.000 1.247 23 L HN 0.253 nan 8.230 nan 0.000 0.416 24 V N 5.684 125.598 119.914 -0.000 0.000 2.370 24 V HA 0.408 4.519 4.120 -0.015 0.000 0.279 24 V C 0.244 176.338 176.094 -0.000 0.000 1.029 24 V CA -0.789 61.510 62.300 -0.000 0.000 0.870 24 V CB 1.163 32.986 31.823 -0.000 0.000 0.984 24 V HN 0.555 nan 8.190 nan 0.000 0.451 25 K N 4.651 125.051 120.400 -0.000 0.000 2.758 25 K HA 0.560 4.872 4.320 -0.015 0.000 0.250 25 K C 0.541 177.141 176.600 -0.000 0.000 1.268 25 K CA 0.271 56.558 56.287 -0.000 0.000 1.228 25 K CB 0.483 32.983 32.500 -0.000 0.000 1.715 25 K HN 1.018 nan 8.250 nan 0.000 0.334 26 G N 0.581 109.381 108.800 0.000 0.000 2.373 26 G HA2 -0.125 3.826 3.960 -0.015 0.000 0.250 26 G HA3 -0.125 3.826 3.960 -0.015 0.000 0.250 26 G C -1.143 173.757 174.900 0.000 0.000 1.304 26 G CA -0.948 44.152 45.100 0.000 0.000 0.948 26 G HN 0.263 nan 8.290 nan 0.000 0.474 27 N N -0.751 117.949 118.700 0.000 0.000 2.424 27 N HA 0.513 5.244 4.740 -0.015 0.000 0.257 27 N C -0.650 174.860 175.510 0.000 0.000 1.250 27 N CA -0.042 53.008 53.050 0.000 0.000 0.946 27 N CB 1.862 40.350 38.487 0.000 0.000 1.175 27 N HN 0.765 nan 8.380 nan 0.000 0.477 28 V N 0.167 120.082 119.914 0.000 0.000 2.638 28 V HA 0.464 4.575 4.120 -0.015 0.000 0.306 28 V C -1.045 175.049 176.094 -0.000 0.000 1.052 28 V CA -0.316 61.984 62.300 -0.000 0.000 0.885 28 V CB 1.783 33.606 31.823 -0.000 0.000 0.999 28 V HN 0.691 nan 8.190 nan 0.000 0.424 29 T N 8.139 122.693 114.554 -0.001 0.000 2.840 29 T HA 0.660 5.001 4.350 -0.015 0.000 0.287 29 T C -0.632 174.067 174.700 -0.002 0.000 0.991 29 T CA -0.127 61.973 62.100 -0.001 0.000 0.964 29 T CB 1.000 69.868 68.868 -0.001 0.000 0.954 29 T HN 0.520 nan 8.240 nan 0.000 0.438 30 I N 3.765 124.334 120.570 -0.002 0.000 2.498 30 I HA 0.554 4.715 4.170 -0.015 0.000 0.290 30 I C -0.828 175.286 176.117 -0.004 0.000 1.032 30 I CA -0.952 60.346 61.300 -0.003 0.000 1.073 30 I CB 2.071 40.069 38.000 -0.004 0.000 1.251 30 I HN 0.470 nan 8.210 nan 0.000 0.426 31 I N 6.252 126.819 120.570 -0.004 0.000 2.466 31 I HA 0.386 4.548 4.170 -0.015 0.000 0.289 31 I C -0.800 175.314 176.117 -0.006 0.000 1.026 31 I CA -0.834 60.463 61.300 -0.005 0.000 1.078 31 I CB 2.263 40.261 38.000 -0.004 0.000 1.249 31 I HN 0.149 nan 8.210 nan 0.000 0.429 32 V N 6.256 126.166 119.914 -0.007 0.000 2.357 32 V HA 0.217 4.328 4.120 -0.015 0.000 0.284 32 V C 0.849 176.938 176.094 -0.008 0.000 1.018 32 V CA -0.343 61.952 62.300 -0.008 0.000 0.841 32 V CB 1.283 33.100 31.823 -0.010 0.000 0.991 32 V HN 0.784 nan 8.190 nan 0.000 0.437 33 E N 2.985 123.180 120.200 -0.007 0.000 2.208 33 E HA 0.010 4.352 4.350 -0.015 0.000 0.193 33 E C 1.389 177.984 176.600 -0.008 0.000 0.988 33 E CA 1.031 57.427 56.400 -0.007 0.000 0.828 33 E CB 0.355 30.052 29.700 -0.005 0.000 0.763 33 E HN 0.871 nan 8.360 nan 0.000 0.478 34 G N 0.378 109.172 108.800 -0.009 0.000 3.134 34 G HA2 0.155 4.106 3.960 -0.015 0.000 0.158 34 G HA3 0.155 4.106 3.960 -0.015 0.000 0.158 34 G C -0.074 174.819 174.900 -0.012 0.000 1.334 34 G CA -0.522 44.572 45.100 -0.010 0.000 1.001 34 G HN -0.033 nan 8.290 nan 0.000 0.600 35 N N 0.364 119.055 118.700 -0.014 0.000 2.495 35 N HA 0.575 5.306 4.740 -0.015 0.000 0.280 35 N C -0.595 174.904 175.510 -0.019 0.000 1.168 35 N CA -0.146 52.894 53.050 -0.018 0.000 0.978 35 N CB 1.787 40.262 38.487 -0.019 0.000 1.191 35 N HN 0.579 nan 8.380 nan 0.000 0.497 36 A N 0.688 123.494 122.820 -0.024 0.000 2.332 36 A HA 0.423 4.735 4.320 -0.015 0.000 0.300 36 A C -1.259 176.307 177.584 -0.030 0.000 1.153 36 A CA -0.742 51.280 52.037 -0.024 0.000 0.764 36 A CB 0.622 19.607 19.000 -0.025 0.000 1.174 36 A HN 0.497 nan 8.150 nan 0.000 0.467 37 D N 2.871 123.256 120.400 -0.026 0.000 2.471 37 D HA 0.469 5.100 4.640 -0.015 0.000 0.245 37 D C -0.686 175.599 176.300 -0.025 0.000 1.116 37 D CA 0.199 54.182 54.000 -0.028 0.000 0.853 37 D CB 1.636 42.422 40.800 -0.024 0.000 1.123 37 D HN 0.459 nan 8.370 nan 0.000 0.540 38 I N 1.254 121.806 120.570 -0.030 0.000 2.474 38 I HA 0.333 4.494 4.170 -0.015 0.000 0.294 38 I C -0.044 176.060 176.117 -0.023 0.000 1.005 38 I CA -0.471 60.814 61.300 -0.024 0.000 1.113 38 I CB 2.251 40.236 38.000 -0.025 0.000 1.289 38 I HN 0.019 nan 8.210 nan 0.000 0.436 39 T N 4.979 119.523 114.554 -0.016 0.000 2.886 39 T HA 0.503 4.845 4.350 -0.015 0.000 0.292 39 T C -0.595 174.100 174.700 -0.007 0.000 1.012 39 T CA -0.480 61.613 62.100 -0.012 0.000 0.982 39 T CB 2.393 71.255 68.868 -0.010 0.000 1.018 39 T HN 0.201 nan 8.240 nan 0.000 0.451 40 V N 4.178 124.090 119.914 -0.004 0.000 2.407 40 V HA 0.334 4.445 4.120 -0.015 0.000 0.291 40 V C 0.899 176.993 176.094 0.001 0.000 1.018 40 V CA -0.735 61.564 62.300 -0.001 0.000 0.842 40 V CB 1.638 33.462 31.823 0.001 0.000 0.996 40 V HN 0.833 nan 8.190 nan 0.000 0.426 41 K N 2.679 123.079 120.400 -0.000 0.000 2.228 41 K HA 0.120 4.431 4.320 -0.015 0.000 0.202 41 K C 1.390 177.991 176.600 0.002 0.000 1.051 41 K CA 0.982 57.269 56.287 0.001 0.000 0.960 41 K CB 0.311 32.811 32.500 -0.000 0.000 0.743 41 K HN 0.812 nan 8.250 nan 0.000 0.458 42 G N 1.012 109.812 108.800 0.001 0.000 2.975 42 G HA2 0.056 4.008 3.960 -0.015 0.000 0.159 42 G HA3 0.056 4.008 3.960 -0.015 0.000 0.159 42 G C -0.481 174.420 174.900 0.002 0.000 1.525 42 G CA -0.393 44.707 45.100 0.001 0.000 1.075 42 G HN -0.024 nan 8.290 nan 0.000 0.574 43 D N 0.433 120.834 120.400 0.001 0.000 2.229 43 D HA 0.567 5.198 4.640 -0.015 0.000 0.249 43 D C -0.167 176.133 176.300 0.001 0.000 1.027 43 D CA 0.064 54.065 54.000 0.001 0.000 0.923 43 D CB 1.813 42.611 40.800 -0.003 0.000 1.174 43 D HN 0.435 nan 8.370 nan 0.000 0.443 44 A N 0.991 123.813 122.820 0.003 0.000 2.330 44 A HA 0.630 4.941 4.320 -0.015 0.000 0.313 44 A C -0.501 177.083 177.584 -0.001 0.000 1.124 44 A CA -0.545 51.495 52.037 0.004 0.000 0.774 44 A CB 1.096 20.103 19.000 0.012 0.000 1.198 44 A HN 0.377 nan 8.150 nan 0.000 0.465 45 T N 2.199 116.751 114.554 -0.003 0.000 2.879 45 T HA 0.619 4.960 4.350 -0.015 0.000 0.290 45 T C -0.395 174.302 174.700 -0.005 0.000 0.993 45 T CA -0.232 61.863 62.100 -0.008 0.000 0.975 45 T CB 1.512 70.374 68.868 -0.010 0.000 0.981 45 T HN 0.601 nan 8.240 nan 0.000 0.439 46 T N 3.370 117.920 114.554 -0.007 0.000 2.887 46 T HA 0.736 5.077 4.350 -0.015 0.000 0.288 46 T C -1.244 173.452 174.700 -0.007 0.000 1.021 46 T CA -0.680 61.418 62.100 -0.003 0.000 1.000 46 T CB 1.522 70.393 68.868 0.005 0.000 1.034 46 T HN 0.421 nan 8.240 nan 0.000 0.467 47 L N 3.036 124.257 121.223 -0.003 0.000 2.470 47 L HA 0.795 5.126 4.340 -0.015 0.000 0.268 47 L C -1.707 175.163 176.870 0.000 0.000 0.964 47 L CA -0.597 54.240 54.840 -0.004 0.000 0.839 47 L CB 1.839 43.896 42.059 -0.004 0.000 1.276 47 L HN 0.474 nan 8.230 nan 0.000 0.403 48 V N 5.416 125.331 119.914 0.002 0.000 2.483 48 V HA 0.412 4.523 4.120 -0.015 0.000 0.297 48 V C 0.620 176.717 176.094 0.004 0.000 1.027 48 V CA -0.362 61.941 62.300 0.005 0.000 0.855 48 V CB 1.452 33.280 31.823 0.008 0.000 0.995 48 V HN 0.900 nan 8.190 nan 0.000 0.424 49 E N 2.855 123.057 120.200 0.004 0.000 2.170 49 E HA 0.054 4.395 4.350 -0.015 0.000 0.191 49 E C 1.431 178.034 176.600 0.005 0.000 0.981 49 E CA 0.929 57.331 56.400 0.004 0.000 0.830 49 E CB 0.433 30.135 29.700 0.003 0.000 0.775 49 E HN 0.853 nan 8.360 nan 0.000 0.470 50 G N 1.041 109.844 108.800 0.004 0.000 2.975 50 G HA2 0.080 4.031 3.960 -0.015 0.000 0.159 50 G HA3 0.080 4.031 3.960 -0.015 0.000 0.159 50 G C 0.178 175.081 174.900 0.005 0.000 1.525 50 G CA -0.471 44.631 45.100 0.004 0.000 1.075 50 G HN 0.004 nan 8.290 nan 0.000 0.574 51 N N 0.314 119.016 118.700 0.004 0.000 2.508 51 N HA 0.292 5.023 4.740 -0.015 0.000 0.285 51 N C -0.677 174.837 175.510 0.006 0.000 1.144 51 N CA -0.160 52.892 53.050 0.003 0.000 0.978 51 N CB 1.931 40.418 38.487 -0.000 0.000 1.180 51 N HN 0.490 nan 8.380 nan 0.000 0.484 52 Q N 0.523 120.328 119.800 0.009 0.000 2.333 52 Q HA 0.381 4.712 4.340 -0.015 0.000 0.268 52 Q C -1.350 174.658 176.000 0.013 0.000 1.007 52 Q CA -0.492 55.320 55.803 0.015 0.000 0.810 52 Q CB 0.953 29.705 28.738 0.024 0.000 1.264 52 Q HN 0.467 nan 8.270 nan 0.000 0.452 53 T N 3.980 118.542 114.554 0.013 0.000 2.812 53 T HA 0.447 4.789 4.350 -0.015 0.000 0.282 53 T C -0.952 173.761 174.700 0.020 0.000 0.990 53 T CA -0.635 61.471 62.100 0.011 0.000 0.960 53 T CB 0.672 69.543 68.868 0.004 0.000 0.948 53 T HN 0.604 nan 8.240 nan 0.000 0.438 54 N N 1.522 120.239 118.700 0.028 0.000 2.346 54 N HA 0.534 5.265 4.740 -0.015 0.000 0.289 54 N C -1.107 174.422 175.510 0.032 0.000 1.027 54 N CA -0.718 52.355 53.050 0.039 0.000 0.864 54 N CB 1.732 40.261 38.487 0.070 0.000 1.370 54 N HN 0.385 nan 8.380 nan 0.000 0.481 55 T N 1.239 115.807 114.554 0.023 0.000 2.824 55 T HA 0.428 4.769 4.350 -0.015 0.000 0.282 55 T C -0.547 174.162 174.700 0.015 0.000 0.993 55 T CA -0.489 61.622 62.100 0.018 0.000 0.967 55 T CB 1.623 70.497 68.868 0.011 0.000 0.960 55 T HN 0.039 nan 8.240 nan 0.000 0.441 56 V N 3.939 123.864 119.914 0.018 0.000 2.443 56 V HA 0.332 4.444 4.120 -0.015 0.000 0.293 56 V C 0.355 176.455 176.094 0.010 0.000 1.021 56 V CA -0.877 61.429 62.300 0.010 0.000 0.848 56 V CB 1.715 33.546 31.823 0.014 0.000 0.998 56 V HN 0.786 nan 8.190 nan 0.000 0.424 57 N N 2.932 121.635 118.700 0.004 0.000 2.422 57 N HA 0.068 4.800 4.740 -0.015 0.000 0.181 57 N C 1.087 176.600 175.510 0.005 0.000 1.080 57 N CA 0.840 53.893 53.050 0.005 0.000 0.893 57 N CB 0.781 39.270 38.487 0.003 0.000 0.973 57 N HN 0.786 nan 8.380 nan 0.000 0.456 58 G N 0.202 109.003 108.800 0.002 0.000 3.182 58 G HA2 0.177 4.128 3.960 -0.015 0.000 0.167 58 G HA3 0.177 4.128 3.960 -0.015 0.000 0.167 58 G C -0.015 174.890 174.900 0.008 0.000 1.537 58 G CA -0.232 44.870 45.100 0.002 0.000 1.046 58 G HN 0.073 nan 8.290 nan 0.000 0.580 59 N N -0.464 118.238 118.700 0.004 0.000 2.417 59 N HA 0.495 5.226 4.740 -0.015 0.000 0.300 59 N C -1.392 174.120 175.510 0.003 0.000 1.102 59 N CA -0.446 52.611 53.050 0.013 0.000 0.886 59 N CB 2.362 40.857 38.487 0.012 0.000 1.203 59 N HN 0.270 nan 8.380 nan 0.000 0.496 60 L N 0.707 121.945 121.223 0.026 0.000 2.305 60 L HA 0.524 4.855 4.340 -0.015 0.000 0.284 60 L C -0.693 176.197 176.870 0.034 0.000 1.013 60 L CA -0.048 54.799 54.840 0.012 0.000 0.819 60 L CB 1.183 43.292 42.059 0.083 0.000 1.227 60 L HN 0.365 nan 8.230 nan 0.000 0.417 61 S N 3.978 119.640 115.700 -0.062 0.000 2.532 61 S HA 0.611 5.073 4.470 -0.015 0.000 0.299 61 S C -1.643 172.886 174.600 -0.119 0.000 1.105 61 S CA -0.324 57.871 58.200 -0.008 0.000 1.018 61 S CB 0.867 64.058 63.200 -0.015 0.000 1.021 61 S HN 0.574 nan 8.310 nan 0.000 0.483 62 W N 2.205 123.539 121.300 0.056 0.000 2.656 62 W HA 0.569 5.225 4.660 -0.007 0.000 0.327 62 W C -0.013 176.534 176.519 0.047 0.000 1.041 62 W CA -0.610 56.769 57.345 0.056 0.000 1.229 62 W CB 1.234 30.745 29.460 0.084 0.000 1.397 62 W HN 0.393 nan 8.180 nan 0.000 0.479 63 K N 2.964 123.522 120.400 0.263 0.000 2.502 63 K HA 0.660 4.972 4.320 -0.015 0.000 0.254 63 K C -1.824 174.881 176.600 0.175 0.000 0.947 63 K CA -0.526 55.865 56.287 0.173 0.000 0.834 63 K CB 1.441 33.999 32.500 0.096 0.000 1.112 63 K HN 0.361 nan 8.250 nan 0.000 0.427 64 V N 3.872 123.875 119.914 0.147 0.000 2.482 64 V HA 0.303 4.415 4.120 -0.015 0.000 0.295 64 V C 0.716 176.852 176.094 0.071 0.000 1.026 64 V CA -0.504 61.865 62.300 0.116 0.000 0.856 64 V CB 1.339 33.221 31.823 0.099 0.000 1.001 64 V HN 0.995 nan 8.190 nan 0.000 0.424 65 A N 3.802 126.655 122.820 0.054 0.000 1.929 65 A HA 0.269 4.580 4.320 -0.015 0.000 0.216 65 A C 1.502 179.102 177.584 0.027 0.000 1.176 65 A CA 1.582 53.642 52.037 0.037 0.000 0.628 65 A CB -0.309 18.709 19.000 0.030 0.000 0.816 65 A HN 0.957 nan 8.150 nan 0.000 0.444 66 G N -1.204 107.609 108.800 0.022 0.000 2.945 66 G HA2 0.440 4.391 3.960 -0.015 0.000 0.156 66 G HA3 0.440 4.391 3.960 -0.015 0.000 0.156 66 G C 0.292 175.195 174.900 0.004 0.000 1.375 66 G CA 0.509 45.614 45.100 0.009 0.000 1.039 66 G HN 0.557 nan 8.290 nan 0.000 0.586 67 T N -2.457 112.091 114.554 -0.009 0.000 2.927 67 T HA 0.601 4.942 4.350 -0.015 0.000 0.281 67 T C -0.656 174.022 174.700 -0.036 0.000 0.998 67 T CA -0.619 61.471 62.100 -0.018 0.000 1.019 67 T CB 1.851 70.705 68.868 -0.023 0.000 1.061 67 T HN 0.333 nan 8.240 nan 0.000 0.518 68 V N 1.567 121.459 119.914 -0.036 0.000 2.487 68 V HA 0.546 4.657 4.120 -0.015 0.000 0.298 68 V C -0.816 175.251 176.094 -0.045 0.000 1.028 68 V CA -0.652 61.606 62.300 -0.070 0.000 0.860 68 V CB 1.497 33.305 31.823 -0.025 0.000 0.991 68 V HN 1.100 nan 8.190 nan 0.000 0.427 69 D N 3.291 123.618 120.400 -0.122 0.000 2.649 69 D HA 0.607 5.238 4.640 -0.015 0.000 0.249 69 D C -1.595 174.637 176.300 -0.114 0.000 1.112 69 D CA -0.203 53.764 54.000 -0.054 0.000 0.850 69 D CB 1.510 42.278 40.800 -0.054 0.000 1.399 69 D HN 0.394 nan 8.370 nan 0.000 0.503 70 W N 2.435 123.728 121.300 -0.013 0.000 2.683 70 W HA 0.336 4.985 4.660 -0.018 0.000 0.329 70 W C -0.817 175.728 176.519 0.044 0.000 1.037 70 W CA -0.805 56.569 57.345 0.048 0.000 1.232 70 W CB 1.769 31.326 29.460 0.163 0.000 1.390 70 W HN 0.181 nan 8.180 nan 0.000 0.465 71 D N 3.036 123.590 120.400 0.257 0.000 2.462 71 D HA 0.433 5.064 4.640 -0.015 0.000 0.245 71 D C -1.526 174.892 176.300 0.196 0.000 1.122 71 D CA -0.328 53.775 54.000 0.171 0.000 0.864 71 D CB 1.435 42.288 40.800 0.089 0.000 1.098 71 D HN 0.089 nan 8.370 nan 0.000 0.541 72 V N 3.912 123.953 119.914 0.211 0.000 2.378 72 V HA 0.451 4.562 4.120 -0.015 0.000 0.288 72 V C 1.573 177.744 176.094 0.127 0.000 1.016 72 V CA -0.488 61.934 62.300 0.204 0.000 0.840 72 V CB 1.593 33.596 31.823 0.300 0.000 0.994 72 V HN 0.667 nan 8.190 nan 0.000 0.431 73 G N 3.419 112.275 108.800 0.092 0.000 2.422 73 G HA2 0.126 4.077 3.960 -0.015 0.000 0.218 73 G HA3 0.126 4.077 3.960 -0.015 0.000 0.218 73 G C 0.757 175.694 174.900 0.060 0.000 1.140 73 G CA 0.831 45.969 45.100 0.064 0.000 0.775 73 G HN 0.858 nan 8.290 nan 0.000 0.545 74 G N -0.662 108.176 108.800 0.064 0.000 2.857 74 G HA2 0.473 4.424 3.960 -0.015 0.000 0.217 74 G HA3 0.473 4.424 3.960 -0.015 0.000 0.217 74 G C -1.102 173.841 174.900 0.071 0.000 1.357 74 G CA -0.431 44.700 45.100 0.051 0.000 1.033 74 G HN 0.053 nan 8.290 nan 0.000 0.571 75 D N -0.846 119.589 120.400 0.058 0.000 2.357 75 D HA 0.214 4.845 4.640 -0.015 0.000 0.242 75 D C -0.696 175.677 176.300 0.123 0.000 1.153 75 D CA 0.172 54.222 54.000 0.084 0.000 0.918 75 D CB 1.117 41.949 40.800 0.054 0.000 1.181 75 D HN 0.252 nan 8.370 nan 0.000 0.435 76 W N 1.969 123.235 121.300 -0.056 0.000 2.600 76 W HA 0.349 4.999 4.660 -0.016 0.000 0.325 76 W C -1.052 175.420 176.519 -0.078 0.000 1.034 76 W CA -0.687 56.602 57.345 -0.092 0.000 1.226 76 W CB 1.208 30.584 29.460 -0.139 0.000 1.379 76 W HN 0.279 nan 8.180 nan 0.000 0.466 77 T N 2.124 116.731 114.554 0.088 0.000 2.876 77 T HA 0.725 5.066 4.350 -0.015 0.000 0.289 77 T C -0.828 173.909 174.700 0.061 0.000 1.014 77 T CA -0.718 61.442 62.100 0.100 0.000 0.986 77 T CB 2.631 71.507 68.868 0.012 0.000 1.021 77 T HN 0.514 nan 8.240 nan 0.000 0.458 78 E N 1.123 121.397 120.200 0.122 0.000 2.375 78 E HA 0.617 4.958 4.350 -0.015 0.000 0.280 78 E C -1.745 174.896 176.600 0.068 0.000 0.972 78 E CA -1.255 55.201 56.400 0.094 0.000 0.782 78 E CB 1.982 31.817 29.700 0.226 0.000 1.229 78 E HN 0.604 nan 8.360 nan 0.000 0.439 79 K N 2.383 122.809 120.400 0.044 0.000 2.477 79 K HA 0.644 4.956 4.320 -0.015 0.000 0.255 79 K C -0.652 175.969 176.600 0.035 0.000 0.952 79 K CA -0.915 55.393 56.287 0.035 0.000 0.826 79 K CB 2.155 34.668 32.500 0.021 0.000 1.331 79 K HN 0.697 nan 8.250 nan 0.000 0.437 80 M N -0.968 118.651 119.600 0.032 0.000 2.895 80 M HA 0.424 4.895 4.480 -0.015 0.000 0.271 80 M C -0.973 175.342 176.300 0.026 0.000 1.174 80 M CA -0.621 54.699 55.300 0.033 0.000 0.816 80 M CB 1.145 33.772 32.600 0.044 0.000 1.647 80 M HN 0.572 nan 8.290 nan 0.000 0.506 81 A N 1.074 123.909 122.820 0.025 0.000 2.016 81 A HA 0.381 4.692 4.320 -0.015 0.000 0.217 81 A C 0.844 178.439 177.584 0.018 0.000 1.162 81 A CA 1.595 53.644 52.037 0.019 0.000 0.662 81 A CB -0.331 18.680 19.000 0.018 0.000 0.812 81 A HN 1.426 nan 8.150 nan 0.000 0.450 82 S N -2.619 113.094 115.700 0.021 0.000 2.578 82 S HA 0.603 5.065 4.470 -0.015 0.000 0.272 82 S C -1.032 173.582 174.600 0.023 0.000 1.145 82 S CA -0.559 57.651 58.200 0.018 0.000 0.835 82 S CB 0.993 64.202 63.200 0.015 0.000 1.104 82 S HN 0.643 nan 8.310 nan 0.000 0.458 83 M N 2.016 121.627 119.600 0.018 0.000 2.395 83 M HA 0.792 5.263 4.480 -0.015 0.000 0.307 83 M C -1.135 175.175 176.300 0.016 0.000 1.091 83 M CA -0.274 55.039 55.300 0.023 0.000 0.919 83 M CB 2.072 34.683 32.600 0.018 0.000 1.662 83 M HN 0.909 nan 8.290 nan 0.000 0.440 84 S N 2.868 118.584 115.700 0.027 0.000 2.779 84 S HA 0.718 5.180 4.470 -0.015 0.000 0.293 84 S C -1.663 172.962 174.600 0.042 0.000 1.150 84 S CA -0.454 57.760 58.200 0.022 0.000 1.057 84 S CB 0.771 63.986 63.200 0.024 0.000 1.021 84 S HN 0.805 nan 8.310 nan 0.000 0.485 85 S N 6.157 121.884 115.700 0.045 0.000 2.733 85 S HA 0.630 5.091 4.470 -0.015 0.000 0.307 85 S C -0.923 173.757 174.600 0.133 0.000 1.127 85 S CA -0.642 57.626 58.200 0.114 0.000 1.097 85 S CB 0.015 63.319 63.200 0.172 0.000 1.003 85 S HN 0.718 nan 8.310 nan 0.000 0.477 86 I N 4.643 125.291 120.570 0.131 0.000 2.439 86 I HA 0.325 4.487 4.170 -0.015 0.000 0.283 86 I C 0.155 176.355 176.117 0.140 0.000 1.023 86 I CA -0.690 60.676 61.300 0.110 0.000 1.100 86 I CB 2.015 40.049 38.000 0.057 0.000 1.238 86 I HN 0.626 nan 8.210 nan 0.000 0.445 87 S N 2.778 118.598 115.700 0.200 0.000 2.554 87 S HA 0.253 4.714 4.470 -0.015 0.000 0.278 87 S C 1.018 175.670 174.600 0.086 0.000 1.242 87 S CA -0.544 57.735 58.200 0.132 0.000 1.051 87 S CB 1.738 65.027 63.200 0.149 0.000 0.986 87 S HN 0.711 nan 8.310 nan 0.000 0.502 88 S N 2.469 118.201 115.700 0.054 0.000 2.461 88 S HA 0.192 4.653 4.470 -0.015 0.000 0.228 88 S C 1.083 175.706 174.600 0.038 0.000 1.005 88 S CA 0.199 58.423 58.200 0.040 0.000 0.942 88 S CB -0.650 62.567 63.200 0.029 0.000 0.776 88 S HN 1.009 nan 8.310 nan 0.000 0.514 89 G N 0.490 109.314 108.800 0.040 0.000 2.940 89 G HA2 0.508 4.460 3.960 -0.015 0.000 0.164 89 G HA3 0.508 4.460 3.960 -0.015 0.000 0.164 89 G C -0.791 174.141 174.900 0.053 0.000 1.326 89 G CA -0.919 44.201 45.100 0.034 0.000 1.020 89 G HN 0.355 nan 8.290 nan 0.000 0.586 90 Q N -0.842 118.981 119.800 0.038 0.000 2.373 90 Q HA 0.343 4.674 4.340 -0.015 0.000 0.255 90 Q C -1.607 174.441 176.000 0.081 0.000 0.980 90 Q CA 0.268 56.104 55.803 0.055 0.000 0.882 90 Q CB 1.367 30.120 28.738 0.025 0.000 1.249 90 Q HN 0.479 nan 8.270 nan 0.000 0.438 91 Y N 0.809 121.097 120.300 -0.020 0.000 2.329 91 Y HA 0.296 4.845 4.550 -0.002 0.000 0.328 91 Y C -1.078 174.803 175.900 -0.032 0.000 0.992 91 Y CA -0.438 57.645 58.100 -0.028 0.000 1.151 91 Y CB 1.649 40.092 38.460 -0.028 0.000 1.150 91 Y HN 0.487 nan 8.280 nan 0.000 0.450 92 T N 7.064 121.650 114.554 0.053 0.000 2.824 92 T HA 0.615 4.956 4.350 -0.015 0.000 0.282 92 T C -0.875 173.842 174.700 0.028 0.000 0.993 92 T CA -0.477 61.656 62.100 0.053 0.000 0.967 92 T CB 1.097 69.959 68.868 -0.011 0.000 0.960 92 T HN 0.463 nan 8.240 nan 0.000 0.441 93 I N 2.450 123.055 120.570 0.059 0.000 2.582 93 I HA 0.556 4.718 4.170 -0.015 0.000 0.292 93 I C -1.056 175.062 176.117 0.002 0.000 1.066 93 I CA -0.660 60.653 61.300 0.022 0.000 1.053 93 I CB 2.277 40.312 38.000 0.060 0.000 1.241 93 I HN 0.497 nan 8.210 nan 0.000 0.421 94 D N 2.968 123.356 120.400 -0.020 0.000 2.661 94 D HA 0.797 5.428 4.640 -0.015 0.000 0.228 94 D C -0.843 175.443 176.300 -0.022 0.000 1.210 94 D CA -0.099 53.891 54.000 -0.016 0.000 0.826 94 D CB 2.663 43.454 40.800 -0.015 0.000 1.542 94 D HN 0.729 nan 8.370 nan 0.000 0.447 95 G N -0.654 108.136 108.800 -0.016 0.000 2.606 95 G HA2 0.383 4.335 3.960 -0.015 0.000 0.300 95 G HA3 0.383 4.335 3.960 -0.015 0.000 0.300 95 G C 0.541 175.436 174.900 -0.008 0.000 1.360 95 G CA 0.117 45.209 45.100 -0.014 0.000 0.783 95 G HN 0.399 nan 8.290 nan 0.000 0.484 96 S N -0.987 114.710 115.700 -0.005 0.000 2.387 96 S HA 0.107 4.569 4.470 -0.015 0.000 0.226 96 S C 0.902 175.500 174.600 -0.003 0.000 1.026 96 S CA 0.683 58.881 58.200 -0.003 0.000 0.972 96 S CB -0.113 63.087 63.200 -0.001 0.000 0.814 96 S HN 0.627 nan 8.310 nan 0.000 0.477 97 R N -0.067 120.431 120.500 -0.004 0.000 2.604 97 R HA 0.666 4.997 4.340 -0.015 0.000 0.281 97 R C -1.623 174.674 176.300 -0.006 0.000 1.020 97 R CA -0.511 55.587 56.100 -0.004 0.000 0.899 97 R CB 1.681 31.979 30.300 -0.002 0.000 1.205 97 R HN 0.168 nan 8.270 nan 0.000 0.450 98 I N 2.195 122.761 120.570 -0.007 0.000 2.382 98 I HA 0.287 4.448 4.170 -0.015 0.000 0.286 98 I C -0.929 175.183 176.117 -0.008 0.000 1.002 98 I CA -0.771 60.524 61.300 -0.009 0.000 1.135 98 I CB 1.856 39.851 38.000 -0.009 0.000 1.288 98 I HN 0.446 nan 8.210 nan 0.000 0.448 99 D N 7.788 128.184 120.400 -0.008 0.000 2.381 99 D HA 0.544 5.175 4.640 -0.015 0.000 0.235 99 D C -0.431 175.863 176.300 -0.010 0.000 1.068 99 D CA -0.013 53.982 54.000 -0.008 0.000 0.832 99 D CB 2.040 42.837 40.800 -0.005 0.000 1.101 99 D HN 0.281 nan 8.370 nan 0.000 0.515 100 I N 2.163 122.726 120.570 -0.012 0.000 2.410 100 I HA 0.604 4.766 4.170 -0.015 0.000 0.286 100 I C 0.763 176.871 176.117 -0.014 0.000 1.009 100 I CA -0.343 60.948 61.300 -0.015 0.000 1.111 100 I CB 1.402 39.390 38.000 -0.021 0.000 1.262 100 I HN 0.504 nan 8.210 nan 0.000 0.443 101 G N 0.000 108.793 108.800 -0.012 0.000 5.446 101 G HA2 0.000 3.951 3.960 -0.015 0.000 0.244 101 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 101 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925