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 3k6i_1_A DATA FIRST_RESID 1 DATA SEQUENCE SILATPILIP ENQRPPFPRS VGKVIRSEGT EGAKFRLSGK GVDQDPKGIF DATA SEQUENCE RINEISGDVS VTRPLDREAI ANYELEVEVT DLSGKIIDGP VRLDISVID 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.616 174.600 0.026 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.209 63.200 0.014 0.000 0.593 2 I N 1.218 121.812 120.570 0.041 0.000 2.474 2 I HA 0.528 4.703 4.170 0.008 0.000 0.294 2 I C -1.269 174.887 176.117 0.065 0.000 1.005 2 I CA -0.931 60.416 61.300 0.079 0.000 1.113 2 I CB 1.845 39.909 38.000 0.107 0.000 1.289 2 I HN 0.649 nan 8.210 nan 0.000 0.436 3 L N 6.761 128.027 121.223 0.072 0.000 2.277 3 L HA 0.722 5.067 4.340 0.008 0.000 0.284 3 L C -0.249 176.640 176.870 0.032 0.000 1.028 3 L CA -0.099 54.766 54.840 0.043 0.000 0.835 3 L CB 0.946 43.025 42.059 0.034 0.000 1.215 3 L HN 0.660 nan 8.230 nan 0.000 0.425 4 A N 3.485 126.316 122.820 0.018 0.000 2.276 4 A HA 0.760 5.085 4.320 0.008 0.000 0.316 4 A C -0.166 177.408 177.584 -0.015 0.000 1.229 4 A CA -0.394 51.639 52.037 -0.007 0.000 0.851 4 A CB 0.483 19.480 19.000 -0.006 0.000 1.165 4 A HN 0.680 nan 8.150 nan 0.000 0.513 5 T N 4.810 119.347 114.554 -0.029 0.000 2.794 5 T HA 0.532 4.887 4.350 0.008 0.000 0.280 5 T C -2.565 172.114 174.700 -0.036 0.000 0.987 5 T CA -0.850 61.234 62.100 -0.026 0.000 0.993 5 T CB 1.183 70.036 68.868 -0.025 0.000 0.939 5 T HN 0.464 nan 8.240 nan 0.000 0.449 6 P HA 0.212 nan 4.420 nan 0.000 0.265 6 P C -0.716 176.562 177.300 -0.038 0.000 1.187 6 P CA -0.043 63.036 63.100 -0.035 0.000 0.766 6 P CB 0.407 32.095 31.700 -0.021 0.000 0.820 7 I N 2.715 123.254 120.570 -0.051 0.000 2.474 7 I HA 0.334 4.509 4.170 0.008 0.000 0.294 7 I C -0.185 175.919 176.117 -0.021 0.000 1.005 7 I CA -0.759 60.513 61.300 -0.046 0.000 1.113 7 I CB 1.272 39.222 38.000 -0.085 0.000 1.289 7 I HN 0.041 nan 8.210 nan 0.000 0.436 8 L N 7.055 128.279 121.223 0.000 0.000 2.322 8 L HA 0.614 4.959 4.340 0.008 0.000 0.281 8 L C -0.733 176.161 176.870 0.041 0.000 1.014 8 L CA -0.572 54.282 54.840 0.023 0.000 0.815 8 L CB 1.776 43.847 42.059 0.019 0.000 1.247 8 L HN 0.441 nan 8.230 nan 0.000 0.421 9 I N 3.988 124.600 120.570 0.070 0.000 2.447 9 I HA 0.354 4.528 4.170 0.008 0.000 0.287 9 I C -2.363 173.809 176.117 0.091 0.000 1.023 9 I CA -2.132 59.224 61.300 0.093 0.000 1.083 9 I CB 2.325 40.412 38.000 0.146 0.000 1.245 9 I HN 0.269 nan 8.210 nan 0.000 0.434 10 P HA -0.005 nan 4.420 nan 0.000 0.265 10 P C -0.353 176.998 177.300 0.085 0.000 1.193 10 P CA -0.094 63.046 63.100 0.068 0.000 0.765 10 P CB 0.500 32.232 31.700 0.053 0.000 0.823 11 E N 3.378 123.623 120.200 0.076 0.000 2.442 11 E HA -0.096 4.259 4.350 0.008 0.000 0.262 11 E C 0.215 176.860 176.600 0.075 0.000 1.004 11 E CA -0.016 56.429 56.400 0.077 0.000 0.928 11 E CB -0.202 29.533 29.700 0.058 0.000 0.937 11 E HN 0.346 nan 8.360 nan 0.000 0.446 12 N N 2.413 121.162 118.700 0.080 0.000 2.758 12 N HA -0.209 4.536 4.740 0.008 0.000 0.248 12 N C -1.286 174.290 175.510 0.109 0.000 1.076 12 N CA 0.905 54.002 53.050 0.079 0.000 0.696 12 N CB -0.906 37.614 38.487 0.055 0.000 0.979 12 N HN 0.599 nan 8.380 nan 0.000 0.550 13 Q N 0.298 120.196 119.800 0.163 0.000 2.349 13 Q HA 0.046 4.391 4.340 0.008 0.000 0.287 13 Q C 0.485 176.613 176.000 0.213 0.000 1.044 13 Q CA 0.308 56.219 55.803 0.182 0.000 0.918 13 Q CB 0.621 29.511 28.738 0.253 0.000 1.242 13 Q HN 0.267 nan 8.270 nan 0.000 0.405 14 R N 2.463 123.005 120.500 0.069 0.000 2.679 14 R HA 0.235 4.580 4.340 0.008 0.000 0.269 14 R C -2.047 174.144 176.300 -0.182 0.000 1.076 14 R CA -1.259 54.854 56.100 0.022 0.000 1.160 14 R CB 0.008 30.293 30.300 -0.026 0.000 1.054 14 R HN 0.451 nan 8.270 nan 0.000 0.507 15 P HA 0.381 nan 4.420 nan 0.000 0.283 15 P C -2.644 174.476 177.300 -0.300 0.000 1.271 15 P CA -1.738 61.069 63.100 -0.487 0.000 0.841 15 P CB 0.637 32.334 31.700 -0.004 0.000 1.122 16 P HA 0.551 nan 4.420 nan 0.000 0.292 16 P C -1.202 175.808 177.300 -0.483 0.000 1.300 16 P CA -0.458 62.498 63.100 -0.241 0.000 0.900 16 P CB 0.877 32.507 31.700 -0.118 0.000 1.139 17 F N 0.550 120.487 119.950 -0.021 0.000 2.575 17 F HA 0.514 5.038 4.527 -0.004 0.000 0.330 17 F C -1.538 174.247 175.800 -0.025 0.000 1.056 17 F CA -1.691 56.293 58.000 -0.027 0.000 0.964 17 F CB 0.713 39.690 39.000 -0.039 0.000 1.258 17 F HN 0.230 nan 8.300 nan 0.000 0.484 18 P HA 0.345 nan 4.420 nan 0.000 0.274 18 P C -1.352 176.008 177.300 0.100 0.000 1.237 18 P CA -0.482 62.731 63.100 0.188 0.000 0.793 18 P CB 0.940 32.697 31.700 0.095 0.000 0.977 19 R N 0.440 121.019 120.500 0.133 0.000 2.534 19 R HA 0.400 4.745 4.340 0.008 0.000 0.301 19 R C -0.238 176.097 176.300 0.060 0.000 0.961 19 R CA -0.623 55.501 56.100 0.039 0.000 0.871 19 R CB 1.758 32.059 30.300 0.001 0.000 1.170 19 R HN 0.453 nan 8.270 nan 0.000 0.446 20 S N 1.265 116.980 115.700 0.024 0.000 2.549 20 S HA 0.048 4.522 4.470 0.008 0.000 0.283 20 S C 1.171 175.787 174.600 0.027 0.000 1.320 20 S CA -0.486 57.727 58.200 0.022 0.000 1.058 20 S CB 1.103 64.304 63.200 0.001 0.000 0.882 20 S HN 0.586 nan 8.310 nan 0.000 0.498 21 V N 0.158 120.090 119.914 0.031 0.000 3.485 21 V HA 0.686 4.811 4.120 0.008 0.000 0.280 21 V C 0.647 176.739 176.094 -0.005 0.000 1.495 21 V CA 0.556 62.875 62.300 0.030 0.000 1.018 21 V CB -0.241 31.626 31.823 0.074 0.000 0.818 21 V HN 0.905 nan 8.190 nan 0.000 0.436 22 G N -0.054 108.730 108.800 -0.026 0.000 2.340 22 G HA2 0.531 4.496 3.960 0.008 0.000 0.299 22 G HA3 0.531 4.496 3.960 0.008 0.000 0.299 22 G C -1.944 172.912 174.900 -0.074 0.000 1.291 22 G CA -0.352 44.719 45.100 -0.049 0.000 0.841 22 G HN 0.332 nan 8.290 nan 0.000 0.500 23 K N -0.185 120.160 120.400 -0.091 0.000 2.550 23 K HA 0.579 4.904 4.320 0.008 0.000 0.252 23 K C -1.315 175.194 176.600 -0.152 0.000 0.943 23 K CA -0.618 55.590 56.287 -0.132 0.000 0.806 23 K CB 2.423 34.868 32.500 -0.091 0.000 1.289 23 K HN 0.450 nan 8.250 nan 0.000 0.435 24 V N 5.273 125.026 119.914 -0.268 0.000 2.539 24 V HA 0.502 4.627 4.120 0.008 0.000 0.292 24 V C 0.029 176.023 176.094 -0.165 0.000 1.045 24 V CA -0.600 61.559 62.300 -0.235 0.000 0.945 24 V CB 1.320 32.944 31.823 -0.333 0.000 0.993 24 V HN 0.628 nan 8.190 nan 0.000 0.464 25 I N 4.094 124.698 120.570 0.057 0.000 2.498 25 I HA 0.533 4.708 4.170 0.008 0.000 0.290 25 I C -0.101 176.164 176.117 0.246 0.000 1.032 25 I CA -0.611 60.791 61.300 0.170 0.000 1.073 25 I CB 1.913 39.960 38.000 0.079 0.000 1.251 25 I HN 0.560 nan 8.210 nan 0.000 0.426 26 R N 3.475 124.150 120.500 0.292 0.000 2.294 26 R HA 0.285 4.630 4.340 0.008 0.000 0.319 26 R C 1.146 177.483 176.300 0.062 0.000 0.984 26 R CA -0.174 55.998 56.100 0.119 0.000 0.861 26 R CB 1.392 31.667 30.300 -0.042 0.000 1.104 26 R HN 0.840 nan 8.270 nan 0.000 0.451 27 S N 2.845 118.567 115.700 0.037 0.000 2.399 27 S HA -0.150 4.325 4.470 0.008 0.000 0.231 27 S C 0.825 175.432 174.600 0.013 0.000 1.022 27 S CA 1.246 59.462 58.200 0.025 0.000 0.983 27 S CB -0.060 63.151 63.200 0.017 0.000 0.803 27 S HN 0.778 nan 8.310 nan 0.000 0.480 28 E N 1.360 121.559 120.200 -0.002 0.000 2.502 28 E HA 0.440 4.795 4.350 0.008 0.000 0.194 28 E C 1.180 177.772 176.600 -0.013 0.000 1.062 28 E CA 0.479 56.872 56.400 -0.011 0.000 0.867 28 E CB -0.070 29.616 29.700 -0.025 0.000 0.888 28 E HN 0.717 nan 8.360 nan 0.000 0.510 29 G N 0.368 109.166 108.800 -0.004 0.000 2.660 29 G HA2 -0.217 3.748 3.960 0.008 0.000 0.215 29 G HA3 -0.217 3.748 3.960 0.008 0.000 0.215 29 G C -0.232 174.641 174.900 -0.045 0.000 1.345 29 G CA -0.324 44.777 45.100 0.002 0.000 0.877 29 G HN 0.314 nan 8.290 nan 0.000 0.549 30 T N -1.016 113.518 114.554 -0.034 0.000 2.963 30 T HA 0.615 4.970 4.350 0.008 0.000 0.328 30 T C -0.497 174.185 174.700 -0.030 0.000 1.048 30 T CA 0.441 62.493 62.100 -0.080 0.000 1.033 30 T CB 1.312 70.141 68.868 -0.066 0.000 1.010 30 T HN 0.855 nan 8.240 nan 0.000 0.469 31 E N 2.963 123.144 120.200 -0.033 0.000 2.166 31 E HA 0.551 4.906 4.350 0.008 0.000 0.275 31 E C 1.055 177.635 176.600 -0.034 0.000 0.941 31 E CA -0.245 56.141 56.400 -0.023 0.000 0.784 31 E CB 0.725 30.416 29.700 -0.016 0.000 1.115 31 E HN 1.076 nan 8.360 nan 0.000 0.399 32 G N 2.503 111.286 108.800 -0.027 0.000 2.225 32 G HA2 -0.176 3.789 3.960 0.008 0.000 0.267 32 G HA3 -0.176 3.789 3.960 0.008 0.000 0.267 32 G C -0.056 174.816 174.900 -0.046 0.000 1.024 32 G CA 0.513 45.595 45.100 -0.030 0.000 0.784 32 G HN 0.772 nan 8.290 nan 0.000 0.507 33 A N -1.120 121.663 122.820 -0.062 0.000 2.594 33 A HA 0.894 5.219 4.320 0.008 0.000 0.291 33 A C -0.493 177.026 177.584 -0.108 0.000 1.105 33 A CA -0.652 51.325 52.037 -0.099 0.000 0.694 33 A CB 1.420 20.331 19.000 -0.149 0.000 1.291 33 A HN 0.422 nan 8.150 nan 0.000 0.410 34 K N 0.633 120.957 120.400 -0.126 0.000 2.471 34 K HA 0.511 4.836 4.320 0.008 0.000 0.252 34 K C -1.543 174.989 176.600 -0.113 0.000 0.938 34 K CA -0.220 56.025 56.287 -0.070 0.000 0.796 34 K CB 1.923 34.418 32.500 -0.009 0.000 1.161 34 K HN 0.531 nan 8.250 nan 0.000 0.425 35 F N 1.875 121.828 119.950 0.005 0.000 2.506 35 F HA 0.208 4.738 4.527 0.005 0.000 0.351 35 F C 0.865 176.669 175.800 0.008 0.000 1.136 35 F CA 0.260 58.263 58.000 0.006 0.000 1.298 35 F CB 0.697 39.700 39.000 0.006 0.000 1.145 35 F HN 0.309 nan 8.300 nan 0.000 0.593 36 R N 3.052 123.684 120.500 0.219 0.000 2.564 36 R HA 0.631 4.976 4.340 0.008 0.000 0.284 36 R C -2.211 174.159 176.300 0.116 0.000 1.031 36 R CA -0.908 55.269 56.100 0.128 0.000 0.904 36 R CB 1.451 31.796 30.300 0.074 0.000 1.199 36 R HN 0.649 nan 8.270 nan 0.000 0.443 37 L N 2.888 124.162 121.223 0.085 0.000 2.342 37 L HA 0.706 5.051 4.340 0.008 0.000 0.271 37 L C -1.233 175.671 176.870 0.057 0.000 1.008 37 L CA 0.047 54.925 54.840 0.064 0.000 0.818 37 L CB 2.139 44.228 42.059 0.050 0.000 1.296 37 L HN 0.894 nan 8.230 nan 0.000 0.427 38 S N 1.822 117.553 115.700 0.052 0.000 2.596 38 S HA 1.033 5.508 4.470 0.008 0.000 0.270 38 S C -0.451 174.184 174.600 0.058 0.000 1.155 38 S CA -0.196 58.035 58.200 0.053 0.000 0.827 38 S CB 1.485 64.712 63.200 0.045 0.000 1.130 38 S HN 1.650 nan 8.310 nan 0.000 0.467 39 G N 0.612 109.452 108.800 0.067 0.000 2.353 39 G HA2 0.214 4.179 3.960 0.008 0.000 0.424 39 G HA3 0.214 4.179 3.960 0.008 0.000 0.424 39 G C -1.923 173.042 174.900 0.109 0.000 1.320 39 G CA -1.192 43.955 45.100 0.079 0.000 0.995 39 G HN 0.679 nan 8.290 nan 0.000 0.580 40 K N 0.749 121.226 120.400 0.128 0.000 2.412 40 K HA 0.467 4.792 4.320 0.008 0.000 0.284 40 K C 1.311 178.093 176.600 0.303 0.000 1.046 40 K CA 1.094 57.482 56.287 0.168 0.000 0.999 40 K CB 0.586 33.166 32.500 0.134 0.000 0.941 40 K HN 2.195 nan 8.250 nan 0.000 0.474 41 G N 1.097 110.054 108.800 0.261 0.000 2.218 41 G HA2 -0.241 3.724 3.960 0.008 0.000 0.216 41 G HA3 -0.241 3.724 3.960 0.008 0.000 0.216 41 G C 0.511 175.493 174.900 0.137 0.000 0.994 41 G CA 0.116 45.364 45.100 0.247 0.000 0.637 41 G HN 0.393 nan 8.290 nan 0.000 0.505 42 V N 0.850 120.838 119.914 0.124 0.000 4.213 42 V HA 0.284 4.409 4.120 0.008 0.000 0.179 42 V C 1.658 177.782 176.094 0.051 0.000 1.148 42 V CA 1.500 63.850 62.300 0.084 0.000 1.346 42 V CB 0.243 32.126 31.823 0.100 0.000 1.703 42 V HN 0.334 nan 8.190 nan 0.000 0.525 43 D N -0.734 119.699 120.400 0.054 0.000 2.398 43 D HA 0.123 4.768 4.640 0.008 0.000 0.210 43 D C 0.501 176.824 176.300 0.038 0.000 1.094 43 D CA 0.077 54.100 54.000 0.039 0.000 0.839 43 D CB 0.352 41.173 40.800 0.035 0.000 0.963 43 D HN 0.493 nan 8.370 nan 0.000 0.506 44 Q N 0.334 120.164 119.800 0.051 0.000 2.413 44 Q HA 0.292 4.636 4.340 0.008 0.000 0.276 44 Q C -1.081 174.953 176.000 0.056 0.000 1.099 44 Q CA -0.984 54.848 55.803 0.048 0.000 0.814 44 Q CB 1.938 30.707 28.738 0.051 0.000 1.379 44 Q HN -0.027 nan 8.270 nan 0.000 0.436 45 D N 3.761 124.187 120.400 0.043 0.000 2.493 45 D HA 0.037 4.682 4.640 0.008 0.000 0.240 45 D C -2.131 174.212 176.300 0.071 0.000 1.142 45 D CA -0.627 53.399 54.000 0.043 0.000 0.872 45 D CB 0.277 41.094 40.800 0.028 0.000 1.173 45 D HN 0.179 nan 8.370 nan 0.000 0.467 46 P HA 0.118 nan 4.420 nan 0.000 0.282 46 P C -0.421 176.902 177.300 0.039 0.000 1.262 46 P CA -0.345 62.789 63.100 0.057 0.000 0.773 46 P CB 0.944 32.686 31.700 0.070 0.000 0.879 47 K N 1.541 121.946 120.400 0.008 0.000 2.154 47 K HA 0.437 4.762 4.320 0.008 0.000 0.264 47 K C 1.170 177.742 176.600 -0.047 0.000 1.008 47 K CA 0.095 56.380 56.287 -0.003 0.000 0.937 47 K CB 0.173 32.673 32.500 -0.001 0.000 1.002 47 K HN 0.727 nan 8.250 nan 0.000 0.469 48 G N 1.550 110.319 108.800 -0.052 0.000 2.148 48 G HA2 -0.214 3.751 3.960 0.008 0.000 0.254 48 G HA3 -0.214 3.751 3.960 0.008 0.000 0.254 48 G C 0.624 175.413 174.900 -0.186 0.000 0.981 48 G CA 0.016 45.064 45.100 -0.087 0.000 0.670 48 G HN 0.481 nan 8.290 nan 0.000 0.528 49 I N -0.869 119.526 120.570 -0.293 0.000 2.333 49 I HA 0.268 4.443 4.170 0.008 0.000 0.246 49 I C 1.194 176.791 176.117 -0.867 0.000 1.106 49 I CA 0.665 61.581 61.300 -0.639 0.000 1.411 49 I CB -0.929 36.544 38.000 -0.879 0.000 1.082 49 I HN 0.193 nan 8.210 nan 0.000 0.420 50 F N 0.694 120.552 119.950 -0.153 0.000 2.546 50 F HA 0.617 5.150 4.527 0.009 0.000 0.320 50 F C 0.498 176.253 175.800 -0.075 0.000 1.076 50 F CA -0.789 57.134 58.000 -0.127 0.000 0.928 50 F CB 1.464 40.366 39.000 -0.163 0.000 1.189 50 F HN -0.272 nan 8.300 nan 0.000 0.465 51 R N 1.721 122.301 120.500 0.132 0.000 2.808 51 R HA 0.741 5.086 4.340 0.008 0.000 0.272 51 R C -1.734 174.596 176.300 0.049 0.000 0.995 51 R CA -1.104 55.037 56.100 0.068 0.000 0.917 51 R CB 3.100 33.421 30.300 0.035 0.000 1.217 51 R HN 0.683 nan 8.270 nan 0.000 0.471 52 I N 0.732 121.319 120.570 0.028 0.000 2.608 52 I HA 0.284 4.459 4.170 0.008 0.000 0.295 52 I C -1.013 175.112 176.117 0.013 0.000 1.049 52 I CA -0.923 60.370 61.300 -0.012 0.000 1.063 52 I CB 2.173 40.147 38.000 -0.044 0.000 1.248 52 I HN 0.593 nan 8.210 nan 0.000 0.424 53 N N 4.313 123.008 118.700 -0.008 0.000 2.470 53 N HA 0.054 4.798 4.740 0.008 0.000 0.268 53 N C 0.704 176.279 175.510 0.109 0.000 1.136 53 N CA 0.080 53.151 53.050 0.034 0.000 0.961 53 N CB 0.886 39.384 38.487 0.018 0.000 1.067 53 N HN 0.567 nan 8.380 nan 0.000 0.468 54 E N 2.494 122.774 120.200 0.133 0.000 2.118 54 E HA -0.195 4.159 4.350 0.008 0.000 0.195 54 E C 1.006 177.762 176.600 0.259 0.000 0.992 54 E CA 1.124 57.642 56.400 0.197 0.000 0.804 54 E CB 0.079 29.843 29.700 0.107 0.000 0.741 54 E HN 0.692 nan 8.360 nan 0.000 0.458 55 I N 0.243 120.923 120.570 0.184 0.000 2.385 55 I HA -0.156 4.019 4.170 0.008 0.000 0.244 55 I C 2.477 178.737 176.117 0.238 0.000 1.089 55 I CA 0.985 62.383 61.300 0.164 0.000 1.410 55 I CB 0.013 38.066 38.000 0.089 0.000 1.117 55 I HN 0.068 nan 8.210 nan 0.000 0.429 56 S N 0.029 115.827 115.700 0.163 0.000 2.503 56 S HA 0.182 4.657 4.470 0.008 0.000 0.217 56 S C 1.731 176.336 174.600 0.008 0.000 0.999 56 S CA 0.479 58.740 58.200 0.102 0.000 0.914 56 S CB 0.525 63.746 63.200 0.036 0.000 0.782 56 S HN 0.578 nan 8.310 nan 0.000 0.520 57 G N 1.259 109.957 108.800 -0.171 0.000 2.162 57 G HA2 -0.293 3.672 3.960 0.008 0.000 0.260 57 G HA3 -0.293 3.672 3.960 0.008 0.000 0.260 57 G C -0.224 174.425 174.900 -0.419 0.000 0.976 57 G CA 0.261 44.872 45.100 -0.815 0.000 0.655 57 G HN 0.718 nan 8.290 nan 0.000 0.533 58 D N 0.288 120.571 120.400 -0.194 0.000 2.417 58 D HA 0.401 5.046 4.640 0.008 0.000 0.250 58 D C 0.589 176.826 176.300 -0.106 0.000 1.166 58 D CA 0.013 53.941 54.000 -0.118 0.000 0.881 58 D CB 0.997 41.764 40.800 -0.055 0.000 1.164 58 D HN 0.174 nan 8.370 nan 0.000 0.467 59 V N 3.886 123.746 119.914 -0.090 0.000 2.427 59 V HA 0.462 4.587 4.120 0.008 0.000 0.286 59 V C 0.258 176.363 176.094 0.018 0.000 1.034 59 V CA -0.554 61.718 62.300 -0.047 0.000 0.893 59 V CB 1.181 32.955 31.823 -0.081 0.000 0.982 59 V HN 0.741 nan 8.190 nan 0.000 0.452 60 S N 3.862 119.603 115.700 0.068 0.000 2.599 60 S HA 0.826 5.301 4.470 0.008 0.000 0.294 60 S C -0.855 173.846 174.600 0.167 0.000 1.094 60 S CA -0.804 57.455 58.200 0.098 0.000 0.931 60 S CB 2.090 65.327 63.200 0.061 0.000 1.093 60 S HN 0.612 nan 8.310 nan 0.000 0.488 61 V N 1.481 121.483 119.914 0.146 0.000 2.715 61 V HA 0.687 4.811 4.120 0.008 0.000 0.310 61 V C 0.841 176.936 176.094 0.002 0.000 1.054 61 V CA 0.083 62.393 62.300 0.017 0.000 0.928 61 V CB 2.128 34.005 31.823 0.091 0.000 1.007 61 V HN 1.280 nan 8.190 nan 0.000 0.437 62 T N 2.645 117.064 114.554 -0.226 0.000 3.044 62 T HA 0.380 4.735 4.350 0.008 0.000 0.260 62 T C 0.330 174.712 174.700 -0.531 0.000 1.019 62 T CA 0.087 62.068 62.100 -0.199 0.000 0.921 62 T CB -0.103 68.651 68.868 -0.191 0.000 1.053 62 T HN 0.886 nan 8.240 nan 0.000 0.533 63 R N -0.949 119.006 120.500 -0.908 0.000 2.728 63 R HA 0.631 4.976 4.340 0.008 0.000 0.274 63 R C -3.574 172.070 176.300 -1.092 0.000 1.030 63 R CA -1.915 53.394 56.100 -1.318 0.000 0.876 63 R CB -0.441 29.486 30.300 -0.621 0.000 1.259 63 R HN -0.161 nan 8.270 nan 0.000 0.468 64 P HA 0.166 nan 4.420 nan 0.000 0.272 64 P C -0.870 176.353 177.300 -0.128 0.000 1.223 64 P CA -0.260 62.737 63.100 -0.172 0.000 0.784 64 P CB 0.475 32.163 31.700 -0.021 0.000 0.923 65 L N 1.919 123.136 121.223 -0.010 0.000 2.322 65 L HA 0.440 4.785 4.340 0.008 0.000 0.281 65 L C 0.158 177.064 176.870 0.062 0.000 1.014 65 L CA -0.716 54.147 54.840 0.038 0.000 0.815 65 L CB 1.576 43.707 42.059 0.120 0.000 1.247 65 L HN 0.265 nan 8.230 nan 0.000 0.421 66 D N 2.165 122.600 120.400 0.058 0.000 2.412 66 D HA 0.150 4.795 4.640 0.008 0.000 0.224 66 D C 0.925 177.258 176.300 0.055 0.000 1.093 66 D CA -0.322 53.706 54.000 0.046 0.000 0.850 66 D CB 1.221 42.036 40.800 0.025 0.000 1.046 66 D HN 0.404 nan 8.370 nan 0.000 0.507 67 R N 2.514 123.046 120.500 0.053 0.000 2.152 67 R HA -0.128 4.217 4.340 0.008 0.000 0.232 67 R C 0.541 176.851 176.300 0.016 0.000 1.117 67 R CA 1.270 57.396 56.100 0.044 0.000 0.981 67 R CB 0.353 30.678 30.300 0.042 0.000 0.870 67 R HN 0.324 nan 8.270 nan 0.000 0.451 68 E N -0.873 119.335 120.200 0.013 0.000 2.489 68 E HA 0.077 4.432 4.350 0.008 0.000 0.193 68 E C 0.866 177.463 176.600 -0.004 0.000 1.057 68 E CA 0.586 56.987 56.400 0.002 0.000 0.866 68 E CB 0.763 30.466 29.700 0.005 0.000 0.916 68 E HN 0.415 nan 8.360 nan 0.000 0.500 69 A N 0.035 122.855 122.820 -0.000 0.000 1.909 69 A HA 0.321 4.645 4.320 0.008 0.000 0.209 69 A C 0.645 178.209 177.584 -0.033 0.000 1.247 69 A CA 0.396 52.429 52.037 -0.007 0.000 0.660 69 A CB 0.550 19.554 19.000 0.007 0.000 0.910 69 A HN 0.143 nan 8.150 nan 0.000 0.465 70 I N -1.215 119.329 120.570 -0.043 0.000 2.534 70 I HA 0.401 4.576 4.170 0.008 0.000 0.286 70 I C 0.658 176.696 176.117 -0.133 0.000 1.094 70 I CA -0.387 60.820 61.300 -0.155 0.000 1.055 70 I CB 2.229 40.040 38.000 -0.315 0.000 1.225 70 I HN 0.200 nan 8.210 nan 0.000 0.435 71 A N 5.046 127.788 122.820 -0.130 0.000 2.095 71 A HA 0.296 4.621 4.320 0.008 0.000 0.212 71 A C 0.621 178.173 177.584 -0.054 0.000 1.162 71 A CA 0.720 52.724 52.037 -0.054 0.000 0.753 71 A CB 0.073 19.051 19.000 -0.035 0.000 0.840 71 A HN 0.713 nan 8.150 nan 0.000 0.468 72 N N -1.483 117.110 118.700 -0.179 0.000 2.308 72 N HA 0.475 5.220 4.740 0.008 0.000 0.283 72 N C -2.100 173.239 175.510 -0.285 0.000 1.105 72 N CA -0.244 52.742 53.050 -0.107 0.000 0.840 72 N CB 1.513 39.966 38.487 -0.057 0.000 1.633 72 N HN 0.143 nan 8.380 nan 0.000 0.476 73 Y N 0.143 120.440 120.300 -0.006 0.000 2.485 73 Y HA 0.373 4.932 4.550 0.015 0.000 0.345 73 Y C 0.199 176.063 175.900 -0.059 0.000 0.998 73 Y CA -0.726 57.366 58.100 -0.013 0.000 1.059 73 Y CB 2.054 40.505 38.460 -0.016 0.000 1.234 73 Y HN 0.410 nan 8.280 nan 0.000 0.461 74 E N 3.854 124.115 120.200 0.101 0.000 2.267 74 E HA 0.481 4.836 4.350 0.008 0.000 0.248 74 E C -1.745 174.881 176.600 0.042 0.000 0.899 74 E CA -0.223 56.200 56.400 0.039 0.000 0.764 74 E CB 0.684 30.395 29.700 0.018 0.000 1.227 74 E HN 0.646 nan 8.360 nan 0.000 0.421 75 L N 2.434 123.663 121.223 0.010 0.000 2.331 75 L HA 0.535 4.880 4.340 0.008 0.000 0.268 75 L C 0.060 176.934 176.870 0.008 0.000 1.015 75 L CA -1.006 53.840 54.840 0.009 0.000 0.807 75 L CB 1.624 43.660 42.059 -0.039 0.000 1.293 75 L HN 0.486 nan 8.230 nan 0.000 0.451 76 E N 0.644 120.857 120.200 0.021 0.000 2.171 76 E HA 0.465 4.820 4.350 0.008 0.000 0.271 76 E C -1.336 175.284 176.600 0.035 0.000 0.916 76 E CA -0.478 55.937 56.400 0.026 0.000 0.774 76 E CB 3.010 32.729 29.700 0.030 0.000 1.128 76 E HN 0.188 nan 8.360 nan 0.000 0.403 77 V N 3.510 123.451 119.914 0.045 0.000 2.604 77 V HA 0.434 4.559 4.120 0.008 0.000 0.305 77 V C -0.961 175.197 176.094 0.106 0.000 1.043 77 V CA -0.187 62.162 62.300 0.083 0.000 0.888 77 V CB 1.529 33.397 31.823 0.074 0.000 0.995 77 V HN 0.838 nan 8.190 nan 0.000 0.429 78 E N 4.848 125.124 120.200 0.127 0.000 2.456 78 E HA 0.738 5.093 4.350 0.008 0.000 0.276 78 E C -2.044 174.590 176.600 0.056 0.000 0.981 78 E CA -0.901 55.547 56.400 0.080 0.000 0.814 78 E CB 2.536 32.260 29.700 0.040 0.000 1.382 78 E HN 0.384 nan 8.360 nan 0.000 0.459 79 V N 1.026 120.911 119.914 -0.048 0.000 2.540 79 V HA 0.485 4.610 4.120 0.008 0.000 0.302 79 V C -0.090 175.942 176.094 -0.104 0.000 1.035 79 V CA -0.292 61.905 62.300 -0.171 0.000 0.873 79 V CB 1.700 33.312 31.823 -0.351 0.000 0.992 79 V HN 0.911 nan 8.190 nan 0.000 0.428 80 T N -0.187 114.312 114.554 -0.092 0.000 2.950 80 T HA 0.619 4.974 4.350 0.008 0.000 0.288 80 T C -0.362 174.296 174.700 -0.069 0.000 1.035 80 T CA -0.792 61.273 62.100 -0.059 0.000 1.028 80 T CB 1.798 70.648 68.868 -0.030 0.000 1.109 80 T HN 0.721 nan 8.240 nan 0.000 0.514 81 D N 0.653 121.024 120.400 -0.049 0.000 2.380 81 D HA 0.076 4.721 4.640 0.008 0.000 0.254 81 D C 1.453 177.734 176.300 -0.032 0.000 1.288 81 D CA -0.765 53.210 54.000 -0.043 0.000 1.008 81 D CB 0.118 40.898 40.800 -0.032 0.000 1.099 81 D HN 0.486 nan 8.370 nan 0.000 0.537 82 L N -0.833 120.375 121.223 -0.025 0.000 2.275 82 L HA -0.088 4.257 4.340 0.008 0.000 0.215 82 L C 1.963 178.827 176.870 -0.010 0.000 1.119 82 L CA 0.922 55.752 54.840 -0.016 0.000 0.790 82 L CB -0.363 41.688 42.059 -0.012 0.000 0.919 82 L HN 0.307 nan 8.230 nan 0.000 0.443 83 S N -0.534 115.160 115.700 -0.011 0.000 2.593 83 S HA 0.189 4.664 4.470 0.008 0.000 0.217 83 S C 1.440 176.036 174.600 -0.006 0.000 0.966 83 S CA 0.681 58.877 58.200 -0.007 0.000 0.914 83 S CB 0.564 63.760 63.200 -0.007 0.000 0.776 83 S HN 0.646 nan 8.310 nan 0.000 0.523 84 G N 1.934 110.729 108.800 -0.008 0.000 2.159 84 G HA2 -0.241 3.724 3.960 0.008 0.000 0.227 84 G HA3 -0.241 3.724 3.960 0.008 0.000 0.227 84 G C -0.006 174.890 174.900 -0.007 0.000 0.986 84 G CA -0.109 44.988 45.100 -0.005 0.000 0.651 84 G HN 0.469 nan 8.290 nan 0.000 0.523 85 K N 1.013 121.406 120.400 -0.012 0.000 2.297 85 K HA 0.532 4.857 4.320 0.008 0.000 0.286 85 K C 0.786 177.376 176.600 -0.017 0.000 1.053 85 K CA -0.781 55.498 56.287 -0.012 0.000 0.940 85 K CB 0.196 32.688 32.500 -0.013 0.000 1.019 85 K HN 0.248 nan 8.250 nan 0.000 0.475 86 I N 6.729 127.291 120.570 -0.014 0.000 2.668 86 I HA -0.074 4.101 4.170 0.008 0.000 0.285 86 I C 1.310 177.413 176.117 -0.023 0.000 1.168 86 I CA 0.373 61.663 61.300 -0.017 0.000 1.424 86 I CB 0.421 38.416 38.000 -0.008 0.000 1.377 86 I HN 0.672 nan 8.210 nan 0.000 0.560 87 I N 0.462 121.010 120.570 -0.036 0.000 4.327 87 I HA 0.479 4.654 4.170 0.008 0.000 0.331 87 I C -0.243 175.850 176.117 -0.040 0.000 1.348 87 I CA 0.097 61.374 61.300 -0.038 0.000 1.152 87 I CB 0.667 38.638 38.000 -0.048 0.000 1.151 87 I HN 0.374 nan 8.210 nan 0.000 0.410 88 D N 0.916 121.292 120.400 -0.040 0.000 2.886 88 D HA 0.510 5.155 4.640 0.008 0.000 0.216 88 D C 0.021 176.314 176.300 -0.012 0.000 1.256 88 D CA 1.042 55.024 54.000 -0.031 0.000 0.844 88 D CB 2.496 43.264 40.800 -0.053 0.000 1.669 88 D HN 0.421 nan 8.370 nan 0.000 0.513 89 G N 2.771 111.573 108.800 0.004 0.000 2.693 89 G HA2 -0.138 3.827 3.960 0.008 0.000 0.226 89 G HA3 -0.138 3.827 3.960 0.008 0.000 0.226 89 G C -2.478 172.430 174.900 0.014 0.000 1.354 89 G CA -0.545 44.566 45.100 0.018 0.000 0.873 89 G HN 0.477 nan 8.290 nan 0.000 0.562 90 P HA 0.529 nan 4.420 nan 0.000 0.274 90 P C 0.148 177.465 177.300 0.028 0.000 1.237 90 P CA 0.372 63.489 63.100 0.030 0.000 0.793 90 P CB 1.369 33.086 31.700 0.028 0.000 0.977 91 V N -0.692 119.243 119.914 0.035 0.000 3.074 91 V HA 0.595 4.720 4.120 0.008 0.000 0.314 91 V C 0.035 176.141 176.094 0.020 0.000 1.117 91 V CA -1.446 60.870 62.300 0.026 0.000 1.014 91 V CB 1.947 33.788 31.823 0.029 0.000 1.057 91 V HN 0.476 nan 8.190 nan 0.000 0.438 92 R N 1.463 121.969 120.500 0.011 0.000 2.298 92 R HA 0.560 4.905 4.340 0.008 0.000 0.310 92 R C -1.290 175.005 176.300 -0.008 0.000 1.068 92 R CA -0.565 55.537 56.100 0.003 0.000 0.957 92 R CB 1.019 31.320 30.300 0.001 0.000 1.003 92 R HN 0.766 nan 8.270 nan 0.000 0.454 93 L N 5.138 126.348 121.223 -0.022 0.000 2.318 93 L HA 0.349 4.694 4.340 0.008 0.000 0.277 93 L C -1.357 175.474 176.870 -0.064 0.000 1.008 93 L CA -0.411 54.398 54.840 -0.050 0.000 0.846 93 L CB 1.428 43.443 42.059 -0.074 0.000 1.220 93 L HN 0.558 nan 8.230 nan 0.000 0.423 94 D N 6.007 126.375 120.400 -0.054 0.000 2.264 94 D HA 0.432 5.077 4.640 0.008 0.000 0.250 94 D C -0.289 175.965 176.300 -0.077 0.000 1.113 94 D CA 0.512 54.485 54.000 -0.045 0.000 0.871 94 D CB 1.625 42.410 40.800 -0.025 0.000 1.167 94 D HN 0.432 nan 8.370 nan 0.000 0.447 95 I N 1.453 121.981 120.570 -0.070 0.000 2.439 95 I HA 0.166 4.341 4.170 0.008 0.000 0.285 95 I C -0.308 175.844 176.117 0.058 0.000 1.021 95 I CA -0.538 60.708 61.300 -0.091 0.000 1.091 95 I CB 1.609 39.383 38.000 -0.377 0.000 1.242 95 I HN 0.024 nan 8.210 nan 0.000 0.439 96 S N 4.998 120.729 115.700 0.051 0.000 2.454 96 S HA 0.510 4.985 4.470 0.008 0.000 0.306 96 S C -0.180 174.484 174.600 0.107 0.000 1.100 96 S CA -0.633 57.612 58.200 0.076 0.000 1.087 96 S CB 2.092 65.313 63.200 0.036 0.000 1.019 96 S HN 0.285 nan 8.310 nan 0.000 0.480 97 V N 5.116 125.111 119.914 0.135 0.000 2.461 97 V HA 0.434 4.558 4.120 0.008 0.000 0.275 97 V C 0.273 176.415 176.094 0.080 0.000 1.047 97 V CA -0.529 61.851 62.300 0.134 0.000 0.955 97 V CB 0.261 32.186 31.823 0.169 0.000 0.988 97 V HN 0.811 nan 8.190 nan 0.000 0.471 98 I N 0.336 120.947 120.570 0.069 0.000 2.797 98 I HA 0.677 4.851 4.170 0.008 0.000 0.307 98 I C 0.008 176.151 176.117 0.044 0.000 1.033 98 I CA -0.897 60.431 61.300 0.047 0.000 1.071 98 I CB 1.609 39.632 38.000 0.038 0.000 1.255 98 I HN 0.370 nan 8.210 nan 0.000 0.445 99 D N 0.000 120.420 120.400 0.033 0.000 6.856 99 D HA 0.000 4.645 4.640 0.008 0.000 0.175 99 D CA 0.000 54.018 54.000 0.029 0.000 0.868 99 D CB 0.000 40.813 40.800 0.021 0.000 0.688 99 D HN 0.000 nan 8.370 nan 0.000 0.683